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 2zc3_1_B DATA FIRST_RESID 254 DATA SEQUENCE RTMDGKDVYT TISSPLQSFM ETQMDAFQEK VKGKYMTATL VSAKTGEILA DATA SEQUENCE TTQRPTFDAD TKEGITEDFV WRDILYQSNY EPGSTMKVMM LAAAIDNNTF DATA SEQUENCE PGGEVFNSSE LKIADATIRD WDVNEGLTGG RMMTFSQGFA HSSNVGMTLL DATA SEQUENCE EQKMGDATWL DYLNRFKFGV PTRFGLTDEY AGQLPADNIV NIAQSSFGQG DATA SEQUENCE ISVTQTQMIR AFTAIANDGV MLEPKFISAI YDPNDQTARK SQKEIVGNPV DATA SEQUENCE SKDAASLTRT NMVLVGTDPV YGTMYNHSTG KPTVTVPGQN VALKSGTAQI DATA SEQUENCE ADEKNGGYLV GLTDYIFSAV SMSPAENPDF ILYVTVQQPE HYSGIQLGEF DATA SEQUENCE ANPILERASA MKDSLN 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 254 R HA 0.000 nan 4.340 nan 0.000 0.208 254 R C 0.000 176.298 176.300 -0.004 0.000 0.893 254 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 254 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 255 T N 2.899 117.451 114.554 -0.003 0.000 2.863 255 T HA 0.313 4.660 4.350 -0.004 0.000 0.299 255 T C 0.491 175.187 174.700 -0.007 0.000 0.973 255 T CA 0.051 62.149 62.100 -0.003 0.000 0.994 255 T CB 0.259 69.126 68.868 -0.001 0.000 0.961 255 T HN 0.073 nan 8.240 nan 0.000 0.552 256 M N 3.033 122.627 119.600 -0.009 0.000 2.146 256 M HA 0.283 4.760 4.480 -0.004 0.000 0.357 256 M C 0.263 176.555 176.300 -0.015 0.000 1.261 256 M CA -0.670 54.621 55.300 -0.015 0.000 1.106 256 M CB 0.484 33.074 32.600 -0.017 0.000 1.612 256 M HN 0.337 nan 8.290 nan 0.000 0.470 257 D N 2.073 122.461 120.400 -0.020 0.000 2.361 257 D HA 0.297 4.935 4.640 -0.004 0.000 0.239 257 D C 0.516 176.802 176.300 -0.022 0.000 1.200 257 D CA 0.452 54.442 54.000 -0.018 0.000 0.915 257 D CB 0.904 41.693 40.800 -0.020 0.000 1.170 257 D HN 0.763 nan 8.370 nan 0.000 0.444 258 G N 0.577 109.370 108.800 -0.013 0.000 2.467 258 G HA2 0.275 4.233 3.960 -0.004 0.000 0.257 258 G HA3 0.275 4.233 3.960 -0.004 0.000 0.257 258 G C -0.195 174.693 174.900 -0.019 0.000 1.227 258 G CA -0.490 44.604 45.100 -0.010 0.000 0.835 258 G HN 0.262 nan 8.290 nan 0.000 0.556 259 K N 1.263 121.652 120.400 -0.018 0.000 2.237 259 K HA 0.172 4.489 4.320 -0.004 0.000 0.270 259 K C -0.592 176.029 176.600 0.034 0.000 1.015 259 K CA -0.497 55.778 56.287 -0.021 0.000 0.949 259 K CB 0.879 33.370 32.500 -0.016 0.000 0.976 259 K HN 0.388 nan 8.250 nan 0.000 0.472 260 D N 1.448 121.902 120.400 0.090 0.000 2.350 260 D HA 0.091 4.728 4.640 -0.004 0.000 0.249 260 D C -0.513 175.884 176.300 0.161 0.000 1.119 260 D CA -0.168 53.910 54.000 0.130 0.000 0.886 260 D CB 1.211 42.154 40.800 0.238 0.000 1.195 260 D HN 0.015 nan 8.370 nan 0.000 0.437 261 V N 3.392 123.352 119.914 0.076 0.000 2.347 261 V HA 0.115 4.232 4.120 -0.004 0.000 0.280 261 V C -0.658 175.467 176.094 0.052 0.000 1.021 261 V CA -0.731 61.635 62.300 0.110 0.000 0.847 261 V CB 0.290 32.165 31.823 0.087 0.000 0.990 261 V HN 0.360 nan 8.190 nan 0.000 0.444 262 Y N 3.591 123.930 120.300 0.065 0.000 2.452 262 Y HA 0.375 4.922 4.550 -0.004 0.000 0.348 262 Y C 1.347 177.279 175.900 0.053 0.000 0.985 262 Y CA -0.379 57.753 58.100 0.053 0.000 1.214 262 Y CB 1.013 39.495 38.460 0.036 0.000 1.136 262 Y HN 0.766 nan 8.280 nan 0.000 0.523 263 T N -2.310 112.339 114.554 0.159 0.000 2.788 263 T HA 0.095 4.442 4.350 -0.004 0.000 0.280 263 T C 1.310 176.101 174.700 0.151 0.000 0.984 263 T CA -0.092 62.103 62.100 0.158 0.000 0.972 263 T CB 1.054 70.016 68.868 0.157 0.000 1.039 263 T HN 0.665 nan 8.240 nan 0.000 0.530 264 T N -1.260 113.383 114.554 0.148 0.000 3.113 264 T HA 0.179 4.526 4.350 -0.004 0.000 0.256 264 T C 0.950 175.730 174.700 0.134 0.000 1.131 264 T CA -0.389 61.790 62.100 0.131 0.000 1.074 264 T CB -0.411 68.535 68.868 0.130 0.000 0.944 264 T HN 0.511 nan 8.240 nan 0.000 0.516 265 I N 3.008 123.659 120.570 0.135 0.000 2.710 265 I HA 0.132 4.300 4.170 -0.004 0.000 0.286 265 I C 0.746 176.924 176.117 0.102 0.000 1.181 265 I CA -0.145 61.225 61.300 0.118 0.000 1.430 265 I CB 0.393 38.455 38.000 0.103 0.000 1.367 265 I HN 0.260 nan 8.210 nan 0.000 0.577 266 S N 4.378 120.137 115.700 0.098 0.000 2.434 266 S HA 0.152 4.620 4.470 -0.004 0.000 0.318 266 S C 1.310 175.953 174.600 0.071 0.000 1.062 266 S CA -0.197 58.054 58.200 0.084 0.000 1.116 266 S CB 0.493 63.747 63.200 0.090 0.000 0.977 266 S HN 0.740 nan 8.310 nan 0.000 0.480 267 S N 5.516 121.252 115.700 0.060 0.000 2.383 267 S HA -0.010 4.457 4.470 -0.004 0.000 0.229 267 S C -0.926 173.705 174.600 0.052 0.000 1.030 267 S CA 1.144 59.375 58.200 0.052 0.000 1.002 267 S CB -1.548 61.676 63.200 0.040 0.000 0.829 267 S HN 0.641 nan 8.310 nan 0.000 0.467 268 P HA 0.020 nan 4.420 nan 0.000 0.216 268 P C 1.576 178.915 177.300 0.065 0.000 1.153 268 P CA 0.885 64.006 63.100 0.035 0.000 0.848 268 P CB -0.172 31.530 31.700 0.005 0.000 0.787 269 L N -1.109 120.153 121.223 0.065 0.000 2.093 269 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 269 L C 2.728 179.663 176.870 0.108 0.000 1.085 269 L CA 1.295 56.190 54.840 0.091 0.000 0.755 269 L CB -0.761 41.329 42.059 0.053 0.000 0.904 269 L HN -0.021 nan 8.230 nan 0.000 0.435 270 Q N 0.463 120.315 119.800 0.086 0.000 2.046 270 Q HA -0.171 4.166 4.340 -0.004 0.000 0.200 270 Q C 2.329 178.373 176.000 0.074 0.000 0.975 270 Q CA 2.341 58.189 55.803 0.074 0.000 0.836 270 Q CB -0.196 28.582 28.738 0.066 0.000 0.896 270 Q HN 0.509 nan 8.270 nan 0.000 0.428 271 S N -0.669 115.082 115.700 0.085 0.000 2.406 271 S HA -0.094 4.374 4.470 -0.004 0.000 0.228 271 S C 1.809 176.488 174.600 0.132 0.000 1.020 271 S CA 0.748 59.000 58.200 0.086 0.000 0.965 271 S CB -0.686 62.559 63.200 0.076 0.000 0.798 271 S HN 0.441 nan 8.310 nan 0.000 0.488 272 F N 2.325 122.266 119.950 -0.014 0.000 2.146 272 F HA 0.144 4.669 4.527 -0.004 0.000 0.298 272 F C 2.313 178.093 175.800 -0.033 0.000 1.096 272 F CA 1.244 59.225 58.000 -0.032 0.000 1.275 272 F CB -0.579 38.385 39.000 -0.061 0.000 1.008 272 F HN 0.234 nan 8.300 nan 0.000 0.480 273 M N 0.110 119.644 119.600 -0.110 0.000 2.108 273 M HA -0.229 4.248 4.480 -0.004 0.000 0.261 273 M C 2.088 178.367 176.300 -0.036 0.000 1.066 273 M CA 1.937 57.144 55.300 -0.154 0.000 1.107 273 M CB -0.357 32.234 32.600 -0.014 0.000 1.356 273 M HN 0.047 nan 8.290 nan 0.000 0.406 274 E N 0.208 120.412 120.200 0.006 0.000 2.070 274 E HA -0.212 4.136 4.350 -0.004 0.000 0.197 274 E C 2.060 178.669 176.600 0.016 0.000 1.004 274 E CA 2.305 58.721 56.400 0.027 0.000 0.805 274 E CB -0.908 28.807 29.700 0.026 0.000 0.744 274 E HN 0.760 nan 8.360 nan 0.000 0.451 275 T N -0.765 113.777 114.554 -0.020 0.000 2.904 275 T HA -0.075 4.272 4.350 -0.004 0.000 0.267 275 T C 1.819 176.480 174.700 -0.064 0.000 1.059 275 T CA 0.638 62.725 62.100 -0.021 0.000 1.137 275 T CB 0.030 68.909 68.868 0.017 0.000 0.879 275 T HN -0.066 nan 8.240 nan 0.000 0.467 276 Q N 0.472 120.145 119.800 -0.211 0.000 2.050 276 Q HA 0.012 4.350 4.340 -0.004 0.000 0.202 276 Q C 2.324 178.482 176.000 0.264 0.000 0.980 276 Q CA 1.436 57.143 55.803 -0.159 0.000 0.840 276 Q CB -0.545 27.844 28.738 -0.582 0.000 0.898 276 Q HN 0.510 nan 8.270 nan 0.000 0.424 277 M N 1.448 121.253 119.600 0.342 0.000 2.159 277 M HA -0.139 4.339 4.480 -0.004 0.000 0.263 277 M C 0.953 177.336 176.300 0.140 0.000 1.063 277 M CA 1.621 57.089 55.300 0.281 0.000 1.110 277 M CB -0.425 32.295 32.600 0.201 0.000 1.374 277 M HN -0.024 nan 8.290 nan 0.000 0.411 278 D N 0.121 120.577 120.400 0.092 0.000 2.117 278 D HA -0.064 4.574 4.640 -0.004 0.000 0.197 278 D C 1.981 178.316 176.300 0.059 0.000 0.987 278 D CA 1.843 55.874 54.000 0.053 0.000 0.829 278 D CB -0.394 40.430 40.800 0.039 0.000 0.961 278 D HN 0.499 nan 8.370 nan 0.000 0.460 279 A N 0.080 122.951 122.820 0.084 0.000 1.930 279 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 279 A C 2.023 179.697 177.584 0.150 0.000 1.175 279 A CA 0.718 52.809 52.037 0.089 0.000 0.627 279 A CB -0.773 18.269 19.000 0.071 0.000 0.815 279 A HN 0.200 nan 8.150 nan 0.000 0.443 280 F N 0.765 120.705 119.950 -0.017 0.000 2.146 280 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 280 F C 2.430 178.167 175.800 -0.105 0.000 1.096 280 F CA 1.787 59.739 58.000 -0.081 0.000 1.275 280 F CB -0.759 38.125 39.000 -0.194 0.000 1.008 280 F HN 0.454 nan 8.300 nan 0.000 0.480 281 Q N 0.027 119.748 119.800 -0.132 0.000 2.119 281 Q HA -0.245 4.092 4.340 -0.004 0.000 0.201 281 Q C 2.090 178.013 176.000 -0.130 0.000 0.972 281 Q CA 1.848 57.524 55.803 -0.211 0.000 0.847 281 Q CB -0.322 28.335 28.738 -0.135 0.000 0.903 281 Q HN 0.348 nan 8.270 nan 0.000 0.433 282 E N 0.410 120.579 120.200 -0.052 0.000 2.160 282 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 282 E C 1.380 177.966 176.600 -0.022 0.000 0.991 282 E CA 1.511 57.896 56.400 -0.025 0.000 0.810 282 E CB 0.157 29.858 29.700 0.002 0.000 0.742 282 E HN 0.382 nan 8.360 nan 0.000 0.466 283 K N -0.736 119.648 120.400 -0.027 0.000 2.020 283 K HA -0.007 4.310 4.320 -0.004 0.000 0.206 283 K C 2.106 178.691 176.600 -0.025 0.000 1.038 283 K CA 1.258 57.538 56.287 -0.012 0.000 0.947 283 K CB -0.080 32.433 32.500 0.021 0.000 0.744 283 K HN 0.185 nan 8.250 nan 0.000 0.442 284 V N -1.239 118.584 119.914 -0.153 0.000 2.951 284 V HA 0.071 4.189 4.120 -0.004 0.000 0.255 284 V C 0.054 176.034 176.094 -0.190 0.000 1.088 284 V CA 0.173 62.362 62.300 -0.185 0.000 1.109 284 V CB -0.443 31.165 31.823 -0.358 0.000 0.724 284 V HN 0.261 nan 8.190 nan 0.000 0.471 285 K N 1.305 121.592 120.400 -0.189 0.000 3.419 285 K HA -0.137 4.181 4.320 -0.004 0.000 0.272 285 K C 0.592 177.073 176.600 -0.198 0.000 0.973 285 K CA 0.965 57.150 56.287 -0.170 0.000 0.749 285 K CB -1.951 30.475 32.500 -0.124 0.000 1.403 285 K HN 0.906 nan 8.250 nan 0.000 0.456 286 G N 0.673 109.336 108.800 -0.227 0.000 2.444 286 G HA2 0.128 4.086 3.960 -0.004 0.000 0.268 286 G HA3 0.128 4.086 3.960 -0.004 0.000 0.268 286 G C 1.037 175.804 174.900 -0.221 0.000 1.203 286 G CA -0.453 44.527 45.100 -0.201 0.000 0.835 286 G HN 0.250 nan 8.290 nan 0.000 0.543 287 K N 0.311 120.575 120.400 -0.226 0.000 2.057 287 K HA -0.056 4.261 4.320 -0.004 0.000 0.207 287 K C -0.386 175.799 176.600 -0.693 0.000 1.049 287 K CA 1.160 57.203 56.287 -0.407 0.000 0.931 287 K CB -0.080 32.237 32.500 -0.304 0.000 0.714 287 K HN 0.540 nan 8.250 nan 0.000 0.440 288 Y N -1.042 119.182 120.300 -0.127 0.000 2.504 288 Y HA 0.413 4.961 4.550 -0.003 0.000 0.344 288 Y C -0.473 175.332 175.900 -0.158 0.000 1.023 288 Y CA -0.880 57.133 58.100 -0.144 0.000 1.020 288 Y CB 1.970 40.339 38.460 -0.152 0.000 1.282 288 Y HN -0.158 nan 8.280 nan 0.000 0.454 289 M N 2.228 121.832 119.600 0.006 0.000 2.433 289 M HA 0.630 5.108 4.480 -0.004 0.000 0.290 289 M C -1.129 175.128 176.300 -0.070 0.000 1.173 289 M CA -0.581 54.670 55.300 -0.082 0.000 0.905 289 M CB 3.063 35.570 32.600 -0.155 0.000 1.692 289 M HN 0.741 nan 8.290 nan 0.000 0.462 290 T N -0.461 114.036 114.554 -0.095 0.000 2.903 290 T HA 0.976 5.323 4.350 -0.004 0.000 0.299 290 T C -1.225 173.451 174.700 -0.040 0.000 1.093 290 T CA -0.876 61.187 62.100 -0.061 0.000 1.002 290 T CB 2.212 71.036 68.868 -0.073 0.000 1.127 290 T HN 0.887 nan 8.240 nan 0.000 0.488 291 A N 1.229 124.080 122.820 0.052 0.000 2.520 291 A HA 0.815 5.133 4.320 -0.004 0.000 0.298 291 A C -0.572 177.119 177.584 0.179 0.000 1.051 291 A CA -0.893 51.234 52.037 0.150 0.000 0.690 291 A CB 1.771 20.975 19.000 0.340 0.000 1.281 291 A HN 0.958 nan 8.150 nan 0.000 0.402 292 T N 2.125 116.807 114.554 0.212 0.000 3.011 292 T HA 0.464 4.811 4.350 -0.004 0.000 0.303 292 T C -1.246 173.584 174.700 0.217 0.000 0.997 292 T CA -0.256 61.975 62.100 0.217 0.000 1.007 292 T CB 1.069 70.086 68.868 0.248 0.000 1.017 292 T HN 0.621 nan 8.240 nan 0.000 0.443 293 L N 5.015 126.346 121.223 0.180 0.000 2.257 293 L HA 0.720 5.058 4.340 -0.004 0.000 0.290 293 L C -0.886 176.109 176.870 0.208 0.000 1.044 293 L CA -0.262 54.682 54.840 0.174 0.000 0.810 293 L CB 0.767 42.895 42.059 0.115 0.000 1.193 293 L HN 0.480 nan 8.230 nan 0.000 0.425 294 V N 3.429 123.482 119.914 0.232 0.000 2.680 294 V HA 0.450 4.567 4.120 -0.004 0.000 0.309 294 V C 0.005 176.226 176.094 0.211 0.000 1.052 294 V CA -0.779 61.648 62.300 0.211 0.000 0.908 294 V CB 1.950 33.887 31.823 0.189 0.000 1.001 294 V HN 0.777 nan 8.190 nan 0.000 0.431 295 S N 3.348 119.136 115.700 0.146 0.000 2.430 295 S HA 0.368 4.836 4.470 -0.004 0.000 0.282 295 S C 1.315 175.917 174.600 0.003 0.000 1.186 295 S CA 0.067 58.282 58.200 0.025 0.000 1.060 295 S CB 0.987 64.192 63.200 0.009 0.000 0.966 295 S HN 1.057 nan 8.310 nan 0.000 0.501 296 A N 5.627 128.422 122.820 -0.042 0.000 1.972 296 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 296 A C 2.035 179.611 177.584 -0.013 0.000 1.169 296 A CA 1.343 53.377 52.037 -0.004 0.000 0.635 296 A CB -0.296 18.696 19.000 -0.013 0.000 0.810 296 A HN 0.869 nan 8.150 nan 0.000 0.446 297 K N -1.210 119.158 120.400 -0.052 0.000 2.379 297 K HA 0.018 4.336 4.320 -0.004 0.000 0.194 297 K C 1.424 178.011 176.600 -0.022 0.000 1.031 297 K CA 1.190 57.453 56.287 -0.040 0.000 1.037 297 K CB 0.242 32.703 32.500 -0.065 0.000 0.824 297 K HN 0.692 nan 8.250 nan 0.000 0.516 298 T N -5.573 108.974 114.554 -0.012 0.000 2.969 298 T HA 0.211 4.558 4.350 -0.004 0.000 0.258 298 T C 1.367 176.082 174.700 0.024 0.000 0.962 298 T CA 0.359 62.460 62.100 0.003 0.000 0.903 298 T CB 0.932 69.800 68.868 0.000 0.000 1.177 298 T HN 0.148 nan 8.240 nan 0.000 0.511 299 G N 1.713 110.538 108.800 0.041 0.000 2.176 299 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.253 299 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.253 299 G C -0.239 174.720 174.900 0.097 0.000 0.979 299 G CA 0.100 45.242 45.100 0.069 0.000 0.641 299 G HN 0.691 nan 8.290 nan 0.000 0.530 300 E N -0.048 120.205 120.200 0.089 0.000 2.384 300 E HA 0.392 4.739 4.350 -0.004 0.000 0.266 300 E C 0.533 177.224 176.600 0.153 0.000 1.012 300 E CA -0.249 56.220 56.400 0.114 0.000 0.901 300 E CB 0.926 30.678 29.700 0.088 0.000 0.967 300 E HN 0.415 nan 8.360 nan 0.000 0.435 301 I N 4.444 125.129 120.570 0.191 0.000 2.379 301 I HA -0.042 4.125 4.170 -0.004 0.000 0.290 301 I C 1.045 177.271 176.117 0.182 0.000 1.063 301 I CA 0.112 61.535 61.300 0.204 0.000 1.351 301 I CB 0.418 38.568 38.000 0.250 0.000 1.410 301 I HN 0.494 nan 8.210 nan 0.000 0.505 302 L N 6.316 127.645 121.223 0.176 0.000 2.354 302 L HA 0.397 4.734 4.340 -0.004 0.000 0.212 302 L C 0.805 177.755 176.870 0.134 0.000 1.091 302 L CA 0.198 55.133 54.840 0.159 0.000 0.828 302 L CB -0.016 42.155 42.059 0.187 0.000 0.973 302 L HN 0.723 nan 8.230 nan 0.000 0.461 303 A N -0.975 121.926 122.820 0.136 0.000 2.555 303 A HA 0.622 4.940 4.320 -0.004 0.000 0.297 303 A C -0.845 176.816 177.584 0.129 0.000 1.060 303 A CA -0.273 51.833 52.037 0.115 0.000 0.710 303 A CB 1.717 20.771 19.000 0.090 0.000 1.282 303 A HN -0.142 nan 8.150 nan 0.000 0.399 304 T N 0.328 114.952 114.554 0.116 0.000 2.956 304 T HA 0.771 5.119 4.350 -0.004 0.000 0.312 304 T C -1.146 173.606 174.700 0.087 0.000 1.151 304 T CA 0.203 62.375 62.100 0.120 0.000 1.024 304 T CB 1.754 70.703 68.868 0.135 0.000 1.140 304 T HN 1.507 nan 8.240 nan 0.000 0.473 305 T N 2.767 117.372 114.554 0.085 0.000 2.932 305 T HA 0.655 5.002 4.350 -0.004 0.000 0.318 305 T C -1.973 172.750 174.700 0.037 0.000 1.265 305 T CA -0.603 61.529 62.100 0.053 0.000 1.036 305 T CB 1.682 70.589 68.868 0.066 0.000 1.209 305 T HN 0.881 nan 8.240 nan 0.000 0.484 306 Q N 2.626 122.435 119.800 0.015 0.000 2.456 306 Q HA 0.812 5.150 4.340 -0.004 0.000 0.283 306 Q C -1.284 174.731 176.000 0.025 0.000 1.084 306 Q CA -1.324 54.483 55.803 0.007 0.000 0.801 306 Q CB 1.928 30.660 28.738 -0.011 0.000 1.434 306 Q HN 0.294 nan 8.270 nan 0.000 0.419 307 R N 0.988 121.501 120.500 0.021 0.000 2.740 307 R HA 0.595 4.933 4.340 -0.004 0.000 0.282 307 R C -2.656 173.678 176.300 0.056 0.000 0.969 307 R CA -2.221 53.898 56.100 0.033 0.000 0.918 307 R CB 1.359 31.645 30.300 -0.022 0.000 1.175 307 R HN 0.591 nan 8.270 nan 0.000 0.464 308 P HA 0.239 nan 4.420 nan 0.000 0.274 308 P C -0.165 177.328 177.300 0.322 0.000 1.246 308 P CA -0.157 63.013 63.100 0.117 0.000 0.795 308 P CB 0.830 32.584 31.700 0.091 0.000 1.006 309 T N -0.424 114.367 114.554 0.394 0.000 2.626 309 T HA 0.830 5.178 4.350 -0.004 0.000 0.279 309 T C -1.694 173.241 174.700 0.391 0.000 0.983 309 T CA -0.613 61.699 62.100 0.353 0.000 1.059 309 T CB 0.410 69.308 68.868 0.051 0.000 1.396 309 T HN 0.320 nan 8.240 nan 0.000 0.519 310 F N -0.466 119.542 119.950 0.097 0.000 2.711 310 F HA 0.625 5.149 4.527 -0.005 0.000 0.313 310 F C -1.119 174.698 175.800 0.028 0.000 1.141 310 F CA -1.293 56.719 58.000 0.020 0.000 0.941 310 F CB 0.753 39.704 39.000 -0.083 0.000 1.349 310 F HN 0.368 nan 8.300 nan 0.000 0.464 311 D N 1.373 121.893 120.400 0.201 0.000 2.339 311 D HA 0.363 5.001 4.640 -0.004 0.000 0.241 311 D C 0.942 177.396 176.300 0.256 0.000 1.183 311 D CA 0.345 54.418 54.000 0.121 0.000 0.859 311 D CB 1.918 42.777 40.800 0.098 0.000 1.067 311 D HN 0.837 nan 8.370 nan 0.000 0.484 312 A N 3.950 126.870 122.820 0.167 0.000 2.019 312 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 312 A C 1.747 179.446 177.584 0.192 0.000 1.164 312 A CA 1.281 53.491 52.037 0.289 0.000 0.644 312 A CB -0.002 19.087 19.000 0.147 0.000 0.805 312 A HN 0.593 nan 8.150 nan 0.000 0.449 313 D N -0.909 119.562 120.400 0.118 0.000 2.144 313 D HA -0.091 4.546 4.640 -0.004 0.000 0.207 313 D C 2.238 178.581 176.300 0.070 0.000 0.970 313 D CA 2.051 56.099 54.000 0.080 0.000 0.853 313 D CB -0.002 40.831 40.800 0.054 0.000 1.007 313 D HN 0.446 nan 8.370 nan 0.000 0.469 314 T N -2.726 111.871 114.554 0.071 0.000 3.081 314 T HA 0.102 4.450 4.350 -0.004 0.000 0.255 314 T C 0.961 175.688 174.700 0.046 0.000 1.113 314 T CA 0.235 62.366 62.100 0.050 0.000 1.082 314 T CB 0.172 69.067 68.868 0.044 0.000 0.939 314 T HN -0.009 nan 8.240 nan 0.000 0.506 315 K N 0.118 120.565 120.400 0.078 0.000 3.584 315 K HA -0.183 4.135 4.320 -0.004 0.000 0.300 315 K C 0.186 176.799 176.600 0.021 0.000 1.285 315 K CA 1.283 57.591 56.287 0.035 0.000 1.008 315 K CB -1.866 30.612 32.500 -0.037 0.000 1.271 315 K HN 0.857 nan 8.250 nan 0.000 0.447 316 E N 0.624 120.856 120.200 0.054 0.000 2.465 316 E HA 0.171 4.518 4.350 -0.004 0.000 0.260 316 E C 1.222 177.875 176.600 0.088 0.000 0.980 316 E CA 1.353 57.783 56.400 0.050 0.000 0.927 316 E CB 0.079 29.810 29.700 0.052 0.000 0.934 316 E HN 0.390 nan 8.360 nan 0.000 0.459 317 G N 4.227 113.063 108.800 0.060 0.000 2.278 317 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.210 317 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.210 317 G C 0.315 175.227 174.900 0.019 0.000 1.000 317 G CA -0.035 45.125 45.100 0.101 0.000 0.635 317 G HN 0.584 nan 8.290 nan 0.000 0.495 318 I N 3.858 124.341 120.570 -0.145 0.000 2.389 318 I HA 0.304 4.472 4.170 -0.004 0.000 0.295 318 I C 1.414 177.447 176.117 -0.140 0.000 1.117 318 I CA 0.581 61.664 61.300 -0.363 0.000 1.317 318 I CB 0.387 38.067 38.000 -0.534 0.000 1.431 318 I HN 0.365 nan 8.210 nan 0.000 0.521 319 T N 0.866 115.434 114.554 0.023 0.000 2.862 319 T HA 0.275 4.622 4.350 -0.004 0.000 0.276 319 T C 0.990 175.735 174.700 0.075 0.000 0.974 319 T CA -0.728 61.421 62.100 0.081 0.000 0.966 319 T CB 1.571 70.534 68.868 0.158 0.000 1.072 319 T HN 0.522 nan 8.240 nan 0.000 0.538 320 E N 0.614 120.843 120.200 0.049 0.000 2.077 320 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 320 E C 1.465 178.107 176.600 0.069 0.000 0.989 320 E CA 1.596 58.014 56.400 0.029 0.000 0.800 320 E CB -0.100 29.607 29.700 0.012 0.000 0.746 320 E HN 0.858 nan 8.360 nan 0.000 0.452 321 D N -0.208 120.252 120.400 0.100 0.000 2.340 321 D HA -0.108 4.530 4.640 -0.004 0.000 0.220 321 D C 0.335 176.731 176.300 0.160 0.000 1.039 321 D CA -0.262 53.799 54.000 0.101 0.000 0.866 321 D CB -0.661 40.178 40.800 0.065 0.000 0.913 321 D HN -0.012 nan 8.370 nan 0.000 0.523 322 F N 1.805 121.799 119.950 0.074 0.000 2.549 322 F HA -0.010 4.514 4.527 -0.004 0.000 0.400 322 F C 0.131 176.050 175.800 0.198 0.000 1.011 322 F CA -0.104 57.984 58.000 0.147 0.000 1.148 322 F CB 0.478 39.570 39.000 0.154 0.000 0.993 322 F HN -0.263 nan 8.300 nan 0.000 0.540 323 V N 8.102 127.978 119.914 -0.063 0.000 2.488 323 V HA -0.131 3.986 4.120 -0.004 0.000 0.277 323 V C 0.272 176.485 176.094 0.199 0.000 1.046 323 V CA -0.435 61.902 62.300 0.063 0.000 0.986 323 V CB 0.977 32.781 31.823 -0.033 0.000 0.989 323 V HN 0.864 nan 8.190 nan 0.000 0.475 324 W N 6.854 128.206 121.300 0.087 0.000 1.919 324 W HA 0.356 5.013 4.660 -0.005 0.000 0.347 324 W C -0.085 176.468 176.519 0.056 0.000 0.698 324 W CA -0.669 56.774 57.345 0.164 0.000 2.240 324 W CB 0.181 29.729 29.460 0.146 0.000 2.021 324 W HN 0.489 nan 8.180 nan 0.000 0.527 325 R N 1.539 121.989 120.500 -0.082 0.000 2.621 325 R HA 0.134 4.471 4.340 -0.004 0.000 0.292 325 R C -0.816 175.287 176.300 -0.328 0.000 0.969 325 R CA -0.706 55.255 56.100 -0.232 0.000 0.887 325 R CB 1.691 31.854 30.300 -0.228 0.000 1.180 325 R HN 0.090 nan 8.270 nan 0.000 0.450 326 D N 3.458 123.591 120.400 -0.446 0.000 2.352 326 D HA 0.119 4.757 4.640 -0.004 0.000 0.245 326 D C 1.254 177.253 176.300 -0.503 0.000 1.224 326 D CA -0.176 53.554 54.000 -0.450 0.000 0.879 326 D CB 0.668 41.167 40.800 -0.502 0.000 1.057 326 D HN 0.488 nan 8.370 nan 0.000 0.491 327 I N 3.562 123.935 120.570 -0.328 0.000 2.567 327 I HA -0.247 3.921 4.170 -0.004 0.000 0.257 327 I C 2.194 178.196 176.117 -0.191 0.000 1.184 327 I CA 0.239 61.363 61.300 -0.293 0.000 1.451 327 I CB -0.110 37.735 38.000 -0.259 0.000 1.089 327 I HN 0.402 nan 8.210 nan 0.000 0.441 328 L N 1.385 122.543 121.223 -0.108 0.000 2.042 328 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 328 L C 2.023 178.960 176.870 0.112 0.000 1.076 328 L CA 2.130 57.009 54.840 0.066 0.000 0.749 328 L CB -0.520 41.654 42.059 0.192 0.000 0.893 328 L HN 0.519 nan 8.230 nan 0.000 0.432 329 Y N -3.860 116.402 120.300 -0.062 0.000 2.610 329 Y HA 0.459 5.006 4.550 -0.005 0.000 0.254 329 Y C 1.045 176.850 175.900 -0.158 0.000 1.110 329 Y CA -0.557 57.505 58.100 -0.063 0.000 1.238 329 Y CB -0.644 37.825 38.460 0.014 0.000 1.322 329 Y HN 0.179 nan 8.280 nan 0.000 0.547 330 Q N 1.224 120.593 119.800 -0.719 0.000 2.211 330 Q HA 0.378 4.715 4.340 -0.004 0.000 0.301 330 Q C -0.533 174.626 176.000 -1.402 0.000 0.884 330 Q CA -0.292 54.765 55.803 -1.243 0.000 1.115 330 Q CB 1.175 29.313 28.738 -0.999 0.000 1.217 330 Q HN 0.234 nan 8.270 nan 0.000 0.451 331 S N 0.586 115.871 115.700 -0.692 0.000 2.572 331 S HA 0.419 4.887 4.470 -0.004 0.000 0.274 331 S C -1.497 173.198 174.600 0.158 0.000 1.150 331 S CA -0.747 57.317 58.200 -0.227 0.000 0.944 331 S CB 0.806 63.905 63.200 -0.169 0.000 1.071 331 S HN 0.193 nan 8.310 nan 0.000 0.479 332 N N 3.906 122.780 118.700 0.289 0.000 2.425 332 N HA 0.492 5.229 4.740 -0.004 0.000 0.268 332 N C -1.100 174.543 175.510 0.221 0.000 0.991 332 N CA -0.117 53.070 53.050 0.228 0.000 0.931 332 N CB 1.097 39.699 38.487 0.191 0.000 1.130 332 N HN 0.722 nan 8.380 nan 0.000 0.493 333 Y N -1.543 118.785 120.300 0.046 0.000 2.597 333 Y HA 0.478 5.026 4.550 -0.004 0.000 0.340 333 Y C -0.631 175.289 175.900 0.032 0.000 1.097 333 Y CA -1.267 56.852 58.100 0.033 0.000 1.037 333 Y CB 0.922 39.395 38.460 0.022 0.000 1.305 333 Y HN 0.206 nan 8.280 nan 0.000 0.463 334 E N 4.464 124.723 120.200 0.100 0.000 2.180 334 E HA 0.160 4.507 4.350 -0.004 0.000 0.283 334 E C -1.930 174.728 176.600 0.095 0.000 1.061 334 E CA -1.900 54.510 56.400 0.018 0.000 0.861 334 E CB 1.189 30.949 29.700 0.099 0.000 1.056 334 E HN 0.519 nan 8.360 nan 0.000 0.407 335 P HA -0.100 nan 4.420 nan 0.000 0.225 335 P C 0.865 178.262 177.300 0.162 0.000 1.156 335 P CA 1.145 64.318 63.100 0.121 0.000 0.787 335 P CB 0.369 32.035 31.700 -0.056 0.000 0.802 336 G N 0.234 109.083 108.800 0.082 0.000 2.512 336 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.254 336 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.254 336 G C 1.012 175.974 174.900 0.104 0.000 1.199 336 G CA 0.310 45.462 45.100 0.087 0.000 0.941 336 G HN 0.172 nan 8.290 nan 0.000 0.569 337 S N 0.877 116.630 115.700 0.088 0.000 2.522 337 S HA 0.033 4.500 4.470 -0.004 0.000 0.227 337 S C 2.511 177.169 174.600 0.097 0.000 0.986 337 S CA 2.065 60.313 58.200 0.081 0.000 0.929 337 S CB -0.372 62.830 63.200 0.003 0.000 0.769 337 S HN 1.474 nan 8.310 nan 0.000 0.529 338 T N 0.131 114.780 114.554 0.159 0.000 2.881 338 T HA -0.068 4.279 4.350 -0.004 0.000 0.270 338 T C 1.596 176.435 174.700 0.231 0.000 1.068 338 T CA 0.993 63.245 62.100 0.254 0.000 1.131 338 T CB -0.462 68.672 68.868 0.444 0.000 0.871 338 T HN 0.247 nan 8.240 nan 0.000 0.479 339 M N 1.180 120.854 119.600 0.124 0.000 2.446 339 M HA 0.132 4.610 4.480 -0.004 0.000 0.263 339 M C 1.841 178.201 176.300 0.100 0.000 1.066 339 M CA 1.098 56.425 55.300 0.046 0.000 1.087 339 M CB -0.591 31.985 32.600 -0.040 0.000 1.406 339 M HN 0.164 nan 8.290 nan 0.000 0.459 340 K N -1.244 119.246 120.400 0.150 0.000 2.148 340 K HA -0.071 4.246 4.320 -0.004 0.000 0.204 340 K C 1.739 178.537 176.600 0.329 0.000 1.050 340 K CA 1.211 57.626 56.287 0.214 0.000 0.942 340 K CB -0.241 32.387 32.500 0.213 0.000 0.724 340 K HN 0.228 nan 8.250 nan 0.000 0.446 341 V N 1.259 121.374 119.914 0.335 0.000 2.252 341 V HA -0.318 3.799 4.120 -0.004 0.000 0.249 341 V C 2.207 178.340 176.094 0.065 0.000 1.056 341 V CA 1.863 64.323 62.300 0.268 0.000 1.022 341 V CB -0.364 31.648 31.823 0.314 0.000 0.641 341 V HN 0.298 nan 8.190 nan 0.000 0.445 342 M N -1.263 118.336 119.600 -0.002 0.000 2.159 342 M HA -0.143 4.335 4.480 -0.004 0.000 0.263 342 M C 2.049 178.344 176.300 -0.007 0.000 1.063 342 M CA 1.965 57.153 55.300 -0.187 0.000 1.110 342 M CB -0.789 31.566 32.600 -0.409 0.000 1.374 342 M HN 0.386 nan 8.290 nan 0.000 0.411 343 M N -0.476 119.118 119.600 -0.010 0.000 2.175 343 M HA -0.098 4.379 4.480 -0.004 0.000 0.264 343 M C 1.775 177.914 176.300 -0.269 0.000 1.063 343 M CA 1.556 56.700 55.300 -0.259 0.000 1.119 343 M CB -0.519 31.811 32.600 -0.448 0.000 1.377 343 M HN 0.257 nan 8.290 nan 0.000 0.415 344 L N 0.474 121.551 121.223 -0.243 0.000 2.027 344 L HA 0.053 4.390 4.340 -0.004 0.000 0.206 344 L C 2.345 178.970 176.870 -0.409 0.000 1.074 344 L CA 2.290 56.853 54.840 -0.461 0.000 0.745 344 L CB -1.434 40.182 42.059 -0.738 0.000 0.898 344 L HN 0.335 nan 8.230 nan 0.000 0.433 345 A N -0.534 122.143 122.820 -0.239 0.000 1.978 345 A HA -0.112 4.206 4.320 -0.004 0.000 0.220 345 A C 2.420 179.917 177.584 -0.145 0.000 1.170 345 A CA 1.842 53.805 52.037 -0.123 0.000 0.636 345 A CB -1.104 17.931 19.000 0.059 0.000 0.810 345 A HN 0.598 nan 8.150 nan 0.000 0.448 346 A N -0.249 122.443 122.820 -0.214 0.000 1.898 346 A HA 0.236 4.554 4.320 -0.004 0.000 0.216 346 A C 2.495 179.799 177.584 -0.467 0.000 1.181 346 A CA 1.839 53.504 52.037 -0.620 0.000 0.620 346 A CB -0.954 17.717 19.000 -0.549 0.000 0.819 346 A HN 0.990 nan 8.150 nan 0.000 0.442 347 A N 0.224 122.868 122.820 -0.294 0.000 1.858 347 A HA -0.106 4.211 4.320 -0.004 0.000 0.216 347 A C 2.103 179.641 177.584 -0.078 0.000 1.190 347 A CA 1.615 53.548 52.037 -0.174 0.000 0.617 347 A CB -0.683 18.207 19.000 -0.184 0.000 0.827 347 A HN 0.488 nan 8.150 nan 0.000 0.443 348 I N -0.362 120.133 120.570 -0.125 0.000 2.226 348 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 348 I C 2.257 178.373 176.117 -0.001 0.000 1.100 348 I CA 1.960 63.243 61.300 -0.028 0.000 1.374 348 I CB -0.444 37.502 38.000 -0.090 0.000 1.057 348 I HN 0.400 nan 8.210 nan 0.000 0.413 349 D N 0.844 121.225 120.400 -0.031 0.000 2.144 349 D HA -0.233 4.405 4.640 -0.004 0.000 0.200 349 D C 1.906 178.276 176.300 0.116 0.000 0.978 349 D CA 1.130 55.159 54.000 0.047 0.000 0.833 349 D CB -0.070 40.777 40.800 0.077 0.000 0.961 349 D HN 0.113 nan 8.370 nan 0.000 0.470 350 N N 0.178 118.942 118.700 0.107 0.000 2.550 350 N HA -0.144 4.593 4.740 -0.004 0.000 0.186 350 N C 0.003 175.570 175.510 0.094 0.000 1.110 350 N CA 0.566 53.719 53.050 0.170 0.000 0.912 350 N CB -0.122 38.483 38.487 0.198 0.000 0.968 350 N HN 0.133 nan 8.380 nan 0.000 0.448 351 N N -1.283 117.456 118.700 0.065 0.000 2.776 351 N HA -0.171 4.567 4.740 -0.004 0.000 0.249 351 N C -0.967 174.563 175.510 0.033 0.000 1.111 351 N CA 1.319 54.400 53.050 0.051 0.000 0.711 351 N CB -1.731 36.784 38.487 0.046 0.000 1.065 351 N HN 0.367 nan 8.380 nan 0.000 0.556 352 T N -3.118 111.453 114.554 0.029 0.000 3.374 352 T HA 0.343 4.690 4.350 -0.004 0.000 0.267 352 T C -0.419 174.266 174.700 -0.024 0.000 0.996 352 T CA -0.591 61.500 62.100 -0.015 0.000 0.977 352 T CB -0.589 68.267 68.868 -0.022 0.000 1.149 352 T HN 0.262 nan 8.240 nan 0.000 0.517 353 F N 3.713 123.565 119.950 -0.165 0.000 2.443 353 F HA 0.507 5.032 4.527 -0.004 0.000 0.369 353 F C -2.509 173.208 175.800 -0.138 0.000 1.090 353 F CA -2.800 55.073 58.000 -0.212 0.000 1.129 353 F CB 1.765 40.660 39.000 -0.174 0.000 1.367 353 F HN -0.008 nan 8.300 nan 0.000 0.465 354 P HA 0.217 nan 4.420 nan 0.000 0.231 354 P C 1.117 178.073 177.300 -0.572 0.000 1.811 354 P CA 0.053 62.912 63.100 -0.402 0.000 1.051 354 P CB 0.546 32.138 31.700 -0.180 0.000 1.951 355 G N 2.441 110.593 108.800 -1.080 0.000 2.596 355 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.223 355 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.223 355 G C 1.382 176.134 174.900 -0.247 0.000 1.120 355 G CA 0.943 45.445 45.100 -0.997 0.000 0.752 355 G HN 0.511 nan 8.290 nan 0.000 0.596 356 G N -0.561 108.152 108.800 -0.144 0.000 2.838 356 G HA2 0.210 4.167 3.960 -0.004 0.000 0.210 356 G HA3 0.210 4.167 3.960 -0.004 0.000 0.210 356 G C 0.581 175.476 174.900 -0.009 0.000 1.153 356 G CA 0.229 45.302 45.100 -0.045 0.000 0.778 356 G HN 0.533 nan 8.290 nan 0.000 0.539 357 E N 0.382 120.609 120.200 0.044 0.000 2.418 357 E HA 0.282 4.629 4.350 -0.004 0.000 0.261 357 E C -0.658 175.964 176.600 0.036 0.000 1.070 357 E CA -0.272 56.188 56.400 0.101 0.000 0.931 357 E CB 0.911 30.747 29.700 0.226 0.000 0.954 357 E HN -0.068 nan 8.360 nan 0.000 0.439 358 V N 4.857 124.744 119.914 -0.044 0.000 2.483 358 V HA 0.403 4.521 4.120 -0.004 0.000 0.295 358 V C -0.329 175.644 176.094 -0.202 0.000 1.035 358 V CA -0.494 61.686 62.300 -0.200 0.000 0.896 358 V CB 0.721 32.437 31.823 -0.178 0.000 0.986 358 V HN 0.569 nan 8.190 nan 0.000 0.447 359 F N 1.892 121.551 119.950 -0.486 0.000 2.611 359 F HA 0.639 5.164 4.527 -0.003 0.000 0.324 359 F C -0.455 175.194 175.800 -0.253 0.000 1.061 359 F CA -1.187 56.581 58.000 -0.386 0.000 0.954 359 F CB 1.569 40.206 39.000 -0.606 0.000 1.301 359 F HN 0.374 nan 8.300 nan 0.000 0.482 360 N N 0.771 119.437 118.700 -0.057 0.000 2.438 360 N HA 0.139 4.877 4.740 -0.004 0.000 0.282 360 N C 0.209 175.755 175.510 0.060 0.000 1.037 360 N CA 0.217 53.203 53.050 -0.107 0.000 0.942 360 N CB 1.839 40.301 38.487 -0.041 0.000 1.136 360 N HN 0.859 nan 8.380 nan 0.000 0.481 361 S N 1.077 116.743 115.700 -0.057 0.000 2.634 361 S HA 0.111 4.578 4.470 -0.004 0.000 0.221 361 S C 0.476 175.095 174.600 0.032 0.000 0.952 361 S CA -0.463 57.782 58.200 0.075 0.000 0.930 361 S CB -0.082 63.112 63.200 -0.009 0.000 0.780 361 S HN 0.373 nan 8.310 nan 0.000 0.498 362 S N 2.663 118.369 115.700 0.010 0.000 2.576 362 S HA 0.107 4.575 4.470 -0.004 0.000 0.272 362 S C 0.233 174.843 174.600 0.018 0.000 1.352 362 S CA -0.451 57.749 58.200 0.000 0.000 1.021 362 S CB 0.207 63.404 63.200 -0.004 0.000 0.887 362 S HN 0.614 nan 8.310 nan 0.000 0.542 363 E N 0.940 121.144 120.200 0.008 0.000 2.568 363 E HA -0.017 4.330 4.350 -0.004 0.000 0.262 363 E C -0.644 175.973 176.600 0.029 0.000 0.961 363 E CA 0.374 56.783 56.400 0.015 0.000 0.945 363 E CB 0.159 29.867 29.700 0.013 0.000 0.924 363 E HN 0.355 nan 8.360 nan 0.000 0.467 364 L N 2.700 123.945 121.223 0.037 0.000 2.334 364 L HA 0.358 4.695 4.340 -0.004 0.000 0.275 364 L C 0.152 177.052 176.870 0.050 0.000 1.036 364 L CA -0.740 54.129 54.840 0.047 0.000 0.807 364 L CB 1.239 43.332 42.059 0.057 0.000 1.231 364 L HN 0.386 nan 8.230 nan 0.000 0.438 365 K N 4.235 124.663 120.400 0.047 0.000 2.307 365 K HA 0.639 4.957 4.320 -0.004 0.000 0.263 365 K C -1.151 175.480 176.600 0.052 0.000 0.973 365 K CA -0.363 55.953 56.287 0.049 0.000 0.846 365 K CB 2.011 34.534 32.500 0.039 0.000 1.100 365 K HN 0.409 nan 8.250 nan 0.000 0.438 366 I N 2.808 123.413 120.570 0.059 0.000 2.478 366 I HA 0.250 4.417 4.170 -0.004 0.000 0.287 366 I C 0.610 176.759 176.117 0.053 0.000 1.042 366 I CA -0.335 60.999 61.300 0.057 0.000 1.067 366 I CB 1.666 39.707 38.000 0.069 0.000 1.233 366 I HN 0.916 nan 8.210 nan 0.000 0.431 367 A N 5.661 128.506 122.820 0.043 0.000 5.213 367 A HA -0.327 3.990 4.320 -0.004 0.000 0.347 367 A C 1.065 178.672 177.584 0.037 0.000 1.682 367 A CA 2.102 54.161 52.037 0.037 0.000 0.701 367 A CB -1.255 17.766 19.000 0.036 0.000 1.474 367 A HN 0.938 nan 8.150 nan 0.000 0.405 368 D N 0.501 120.924 120.400 0.039 0.000 2.463 368 D HA 0.599 5.236 4.640 -0.004 0.000 0.224 368 D C 0.100 176.429 176.300 0.049 0.000 1.174 368 D CA 0.970 54.992 54.000 0.038 0.000 0.829 368 D CB -0.472 40.347 40.800 0.030 0.000 0.993 368 D HN 1.277 nan 8.370 nan 0.000 0.497 369 A N -0.391 122.465 122.820 0.060 0.000 2.386 369 A HA 0.749 5.066 4.320 -0.004 0.000 0.308 369 A C -0.538 177.094 177.584 0.079 0.000 1.128 369 A CA -0.631 51.453 52.037 0.078 0.000 0.789 369 A CB 1.643 20.702 19.000 0.098 0.000 1.325 369 A HN 0.038 nan 8.150 nan 0.000 0.437 370 T N 2.380 116.988 114.554 0.089 0.000 2.847 370 T HA 0.416 4.763 4.350 -0.004 0.000 0.291 370 T C -0.428 174.325 174.700 0.088 0.000 0.998 370 T CA -0.206 61.940 62.100 0.076 0.000 0.967 370 T CB 0.469 69.371 68.868 0.058 0.000 0.954 370 T HN 0.417 nan 8.240 nan 0.000 0.441 371 I N 4.160 124.781 120.570 0.084 0.000 2.322 371 I HA 0.344 4.511 4.170 -0.004 0.000 0.292 371 I C 0.671 176.781 176.117 -0.011 0.000 1.060 371 I CA -0.110 61.228 61.300 0.062 0.000 1.309 371 I CB 0.028 38.089 38.000 0.101 0.000 1.415 371 I HN 0.428 nan 8.210 nan 0.000 0.492 372 R N 3.870 124.338 120.500 -0.053 0.000 2.599 372 R HA 0.390 4.727 4.340 -0.004 0.000 0.295 372 R C -0.869 175.369 176.300 -0.104 0.000 0.963 372 R CA -0.969 55.097 56.100 -0.055 0.000 0.883 372 R CB 2.172 32.462 30.300 -0.017 0.000 1.171 372 R HN 0.446 nan 8.270 nan 0.000 0.450 373 D N 2.040 122.383 120.400 -0.093 0.000 2.344 373 D HA -0.013 4.625 4.640 -0.004 0.000 0.244 373 D C 1.240 177.481 176.300 -0.098 0.000 1.134 373 D CA -0.264 53.670 54.000 -0.111 0.000 0.930 373 D CB 0.542 41.260 40.800 -0.136 0.000 1.175 373 D HN 0.569 nan 8.370 nan 0.000 0.437 374 W N 1.779 123.020 121.300 -0.098 0.000 2.358 374 W HA -0.164 4.494 4.660 -0.004 0.000 0.303 374 W C 0.905 177.402 176.519 -0.038 0.000 1.208 374 W CA 1.249 58.540 57.345 -0.089 0.000 1.274 374 W CB -0.788 28.590 29.460 -0.137 0.000 1.138 374 W HN 0.303 nan 8.180 nan 0.000 0.515 375 D N 1.252 121.154 120.400 -0.831 0.000 2.234 375 D HA -0.134 4.504 4.640 -0.004 0.000 0.205 375 D C 2.110 178.239 176.300 -0.285 0.000 0.962 375 D CA 0.972 54.557 54.000 -0.691 0.000 0.855 375 D CB -0.969 39.165 40.800 -1.110 0.000 0.951 375 D HN 0.184 nan 8.370 nan 0.000 0.500 376 V N 0.765 120.539 119.914 -0.233 0.000 2.453 376 V HA -0.167 3.951 4.120 -0.004 0.000 0.247 376 V C 2.272 178.334 176.094 -0.053 0.000 1.048 376 V CA 1.651 63.882 62.300 -0.116 0.000 1.049 376 V CB -0.844 30.923 31.823 -0.094 0.000 0.672 376 V HN 0.170 nan 8.190 nan 0.000 0.457 377 N N 0.133 118.816 118.700 -0.028 0.000 2.270 377 N HA -0.138 4.600 4.740 -0.004 0.000 0.181 377 N C 1.782 177.322 175.510 0.050 0.000 1.016 377 N CA 0.991 54.056 53.050 0.024 0.000 0.870 377 N CB -0.010 38.508 38.487 0.051 0.000 0.979 377 N HN 0.538 nan 8.380 nan 0.000 0.431 378 E N -1.189 119.050 120.200 0.064 0.000 2.489 378 E HA 0.090 4.438 4.350 -0.004 0.000 0.193 378 E C 0.529 177.159 176.600 0.050 0.000 1.057 378 E CA 0.377 56.831 56.400 0.091 0.000 0.866 378 E CB -0.036 29.768 29.700 0.174 0.000 0.916 378 E HN 0.433 nan 8.360 nan 0.000 0.500 379 G N 0.735 109.543 108.800 0.014 0.000 2.176 379 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.253 379 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.253 379 G C 0.875 175.766 174.900 -0.015 0.000 0.979 379 G CA 0.436 45.537 45.100 0.001 0.000 0.641 379 G HN 0.303 nan 8.290 nan 0.000 0.530 380 L N -0.103 121.103 121.223 -0.028 0.000 2.265 380 L HA 0.218 4.555 4.340 -0.004 0.000 0.215 380 L C 1.477 178.308 176.870 -0.065 0.000 1.117 380 L CA 1.669 56.485 54.840 -0.040 0.000 0.782 380 L CB -0.296 41.733 42.059 -0.050 0.000 0.914 380 L HN 0.487 nan 8.230 nan 0.000 0.441 381 T N -2.158 112.345 114.554 -0.083 0.000 2.769 381 T HA 0.493 4.841 4.350 -0.004 0.000 0.306 381 T C 0.168 174.824 174.700 -0.072 0.000 1.400 381 T CA -0.040 62.011 62.100 -0.082 0.000 1.007 381 T CB 1.711 70.514 68.868 -0.107 0.000 1.392 381 T HN 0.003 nan 8.240 nan 0.000 0.500 382 G N -0.306 108.457 108.800 -0.061 0.000 3.393 382 G HA2 0.553 4.510 3.960 -0.004 0.000 0.255 382 G HA3 0.553 4.510 3.960 -0.004 0.000 0.255 382 G C 0.644 175.512 174.900 -0.054 0.000 1.097 382 G CA 0.072 45.142 45.100 -0.050 0.000 0.780 382 G HN 1.449 nan 8.290 nan 0.000 0.540 383 G N -0.301 108.455 108.800 -0.073 0.000 2.693 383 G HA2 0.149 4.107 3.960 -0.004 0.000 0.290 383 G HA3 0.149 4.107 3.960 -0.004 0.000 0.290 383 G C -0.898 173.941 174.900 -0.102 0.000 1.378 383 G CA -0.991 44.063 45.100 -0.077 0.000 1.120 383 G HN 0.429 nan 8.290 nan 0.000 0.609 384 R N 1.314 121.733 120.500 -0.135 0.000 2.782 384 R HA 0.861 5.198 4.340 -0.004 0.000 0.258 384 R C 0.330 176.483 176.300 -0.245 0.000 1.055 384 R CA -0.934 55.064 56.100 -0.170 0.000 1.065 384 R CB 1.041 31.230 30.300 -0.184 0.000 1.172 384 R HN 0.461 nan 8.270 nan 0.000 0.510 385 M N 4.122 123.567 119.600 -0.258 0.000 2.190 385 M HA 0.406 4.883 4.480 -0.004 0.000 0.312 385 M C -0.897 175.149 176.300 -0.422 0.000 0.990 385 M CA -0.476 54.609 55.300 -0.359 0.000 0.927 385 M CB 1.890 34.346 32.600 -0.240 0.000 1.571 385 M HN 0.639 nan 8.290 nan 0.000 0.427 386 M N 0.891 120.067 119.600 -0.707 0.000 2.721 386 M HA 0.617 5.095 4.480 -0.004 0.000 0.271 386 M C -0.429 175.443 176.300 -0.713 0.000 1.259 386 M CA -0.831 54.057 55.300 -0.686 0.000 0.835 386 M CB 2.119 34.233 32.600 -0.810 0.000 1.689 386 M HN 0.564 nan 8.290 nan 0.000 0.470 387 T N -1.484 112.823 114.554 -0.411 0.000 2.868 387 T HA 0.418 4.765 4.350 -0.004 0.000 0.292 387 T C 0.478 175.194 174.700 0.027 0.000 1.028 387 T CA -0.207 61.774 62.100 -0.198 0.000 1.059 387 T CB 0.457 69.275 68.868 -0.083 0.000 0.991 387 T HN 0.507 nan 8.240 nan 0.000 0.531 388 F N 1.032 121.135 119.950 0.255 0.000 2.126 388 F HA -0.049 4.476 4.527 -0.004 0.000 0.299 388 F C 3.089 179.115 175.800 0.377 0.000 1.096 388 F CA 1.665 59.861 58.000 0.327 0.000 1.255 388 F CB -0.932 38.125 39.000 0.094 0.000 0.997 388 F HN 0.585 nan 8.300 nan 0.000 0.479 389 S N -0.469 115.500 115.700 0.449 0.000 2.356 389 S HA -0.250 4.218 4.470 -0.004 0.000 0.223 389 S C 1.934 176.726 174.600 0.320 0.000 1.032 389 S CA 1.362 59.831 58.200 0.447 0.000 1.005 389 S CB -0.470 62.918 63.200 0.312 0.000 0.867 389 S HN 0.464 nan 8.310 nan 0.000 0.449 390 Q N 0.368 120.241 119.800 0.122 0.000 2.124 390 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 390 Q C 2.503 178.502 176.000 -0.003 0.000 0.977 390 Q CA 1.226 56.971 55.803 -0.097 0.000 0.850 390 Q CB -0.529 27.869 28.738 -0.568 0.000 0.901 390 Q HN 0.638 nan 8.270 nan 0.000 0.429 391 G N 0.485 109.389 108.800 0.174 0.000 2.440 391 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.218 391 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.218 391 G C 1.163 176.282 174.900 0.364 0.000 1.154 391 G CA 0.595 45.915 45.100 0.367 0.000 0.767 391 G HN 0.339 nan 8.290 nan 0.000 0.552 392 F N 2.447 122.539 119.950 0.237 0.000 2.095 392 F HA -0.003 4.521 4.527 -0.005 0.000 0.298 392 F C 2.803 178.709 175.800 0.176 0.000 1.104 392 F CA 1.482 59.588 58.000 0.177 0.000 1.232 392 F CB -0.312 38.773 39.000 0.141 0.000 0.987 392 F HN 0.226 nan 8.300 nan 0.000 0.475 393 A N -1.259 121.707 122.820 0.243 0.000 1.972 393 A HA -0.269 4.049 4.320 -0.004 0.000 0.219 393 A C 1.886 179.595 177.584 0.209 0.000 1.169 393 A CA 1.967 54.107 52.037 0.171 0.000 0.635 393 A CB -1.208 17.950 19.000 0.262 0.000 0.810 393 A HN 0.626 nan 8.150 nan 0.000 0.446 394 H N -0.765 118.410 119.070 0.175 0.000 2.548 394 H HA 0.171 4.724 4.556 -0.004 0.000 0.268 394 H C 0.719 176.231 175.328 0.306 0.000 0.975 394 H CA 0.679 56.903 56.048 0.293 0.000 1.195 394 H CB -0.099 29.835 29.762 0.285 0.000 1.397 394 H HN 0.331 nan 8.280 nan 0.000 0.572 395 S N -0.087 115.682 115.700 0.115 0.000 3.791 395 S HA -0.218 4.249 4.470 -0.004 0.000 0.393 395 S C -0.055 174.619 174.600 0.123 0.000 0.936 395 S CA 0.542 58.754 58.200 0.020 0.000 1.234 395 S CB -1.763 61.387 63.200 -0.083 0.000 0.891 395 S HN 0.644 nan 8.310 nan 0.000 0.519 396 S N 1.361 117.165 115.700 0.174 0.000 2.416 396 S HA 0.421 4.889 4.470 -0.004 0.000 0.287 396 S C 1.308 175.917 174.600 0.014 0.000 1.139 396 S CA -0.594 57.703 58.200 0.161 0.000 1.058 396 S CB 0.522 63.919 63.200 0.329 0.000 0.967 396 S HN 0.544 nan 8.310 nan 0.000 0.495 397 N N 4.172 122.778 118.700 -0.157 0.000 2.166 397 N HA -0.102 4.636 4.740 -0.004 0.000 0.186 397 N C 1.707 177.082 175.510 -0.226 0.000 1.019 397 N CA 1.043 53.813 53.050 -0.467 0.000 0.856 397 N CB -0.529 37.343 38.487 -1.025 0.000 0.993 397 N HN 0.493 nan 8.380 nan 0.000 0.426 398 V N 0.776 120.624 119.914 -0.109 0.000 2.358 398 V HA -0.133 3.985 4.120 -0.004 0.000 0.246 398 V C 2.406 178.408 176.094 -0.154 0.000 1.047 398 V CA 2.006 64.282 62.300 -0.041 0.000 1.035 398 V CB -1.167 30.693 31.823 0.060 0.000 0.658 398 V HN 0.343 nan 8.190 nan 0.000 0.452 399 G N -0.389 108.224 108.800 -0.312 0.000 2.421 399 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.216 399 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.216 399 G C 1.510 176.310 174.900 -0.167 0.000 1.171 399 G CA 1.080 45.726 45.100 -0.758 0.000 0.775 399 G HN 0.322 nan 8.290 nan 0.000 0.543 400 M N 1.027 120.607 119.600 -0.032 0.000 2.117 400 M HA -0.030 4.447 4.480 -0.004 0.000 0.262 400 M C 2.646 178.922 176.300 -0.039 0.000 1.065 400 M CA 1.420 56.722 55.300 0.004 0.000 1.114 400 M CB -1.842 30.808 32.600 0.085 0.000 1.361 400 M HN 0.151 nan 8.290 nan 0.000 0.408 401 T N 1.439 116.011 114.554 0.030 0.000 2.746 401 T HA -0.054 4.293 4.350 -0.004 0.000 0.267 401 T C 2.108 176.798 174.700 -0.017 0.000 1.039 401 T CA 1.022 63.148 62.100 0.043 0.000 1.142 401 T CB -0.327 68.621 68.868 0.134 0.000 0.866 401 T HN 0.302 nan 8.240 nan 0.000 0.444 402 L N 0.357 121.567 121.223 -0.020 0.000 2.083 402 L HA -0.048 4.290 4.340 -0.004 0.000 0.209 402 L C 2.463 179.290 176.870 -0.073 0.000 1.083 402 L CA 1.030 55.873 54.840 0.006 0.000 0.752 402 L CB -0.595 41.517 42.059 0.089 0.000 0.899 402 L HN 0.261 nan 8.230 nan 0.000 0.433 403 L N -0.645 120.486 121.223 -0.154 0.000 2.046 403 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 403 L C 2.779 179.529 176.870 -0.200 0.000 1.077 403 L CA 1.088 55.772 54.840 -0.260 0.000 0.747 403 L CB -0.550 41.357 42.059 -0.254 0.000 0.896 403 L HN 0.300 nan 8.230 nan 0.000 0.432 404 E N 0.033 120.106 120.200 -0.211 0.000 2.077 404 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 404 E C 2.139 178.694 176.600 -0.074 0.000 0.989 404 E CA 1.212 57.484 56.400 -0.213 0.000 0.800 404 E CB 0.052 29.579 29.700 -0.289 0.000 0.746 404 E HN 0.450 nan 8.360 nan 0.000 0.452 405 Q N 0.354 120.126 119.800 -0.048 0.000 2.170 405 Q HA -0.118 4.219 4.340 -0.004 0.000 0.203 405 Q C 2.084 178.079 176.000 -0.008 0.000 0.976 405 Q CA 1.027 56.826 55.803 -0.006 0.000 0.858 405 Q CB -0.136 28.608 28.738 0.011 0.000 0.907 405 Q HN 0.295 nan 8.270 nan 0.000 0.433 406 K N 0.059 120.433 120.400 -0.043 0.000 2.062 406 K HA -0.005 4.312 4.320 -0.004 0.000 0.205 406 K C 2.065 178.658 176.600 -0.010 0.000 1.051 406 K CA 0.894 57.157 56.287 -0.041 0.000 0.941 406 K CB -0.082 32.356 32.500 -0.102 0.000 0.719 406 K HN 0.136 nan 8.250 nan 0.000 0.440 407 M N 0.159 119.756 119.600 -0.005 0.000 2.236 407 M HA -0.008 4.469 4.480 -0.004 0.000 0.266 407 M C 0.295 176.651 176.300 0.093 0.000 1.070 407 M CA 1.521 56.855 55.300 0.056 0.000 1.137 407 M CB 0.208 32.852 32.600 0.072 0.000 1.378 407 M HN 0.250 nan 8.290 nan 0.000 0.426 408 G N 0.541 109.390 108.800 0.082 0.000 2.699 408 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.686 408 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.686 408 G C -0.562 174.432 174.900 0.158 0.000 1.301 408 G CA -0.244 44.914 45.100 0.098 0.000 0.816 408 G HN 0.417 nan 8.290 nan 0.000 0.595 409 D N 0.207 120.690 120.400 0.137 0.000 2.123 409 D HA 0.061 4.699 4.640 -0.004 0.000 0.200 409 D C 2.802 179.190 176.300 0.146 0.000 0.976 409 D CA 1.912 56.012 54.000 0.167 0.000 0.831 409 D CB -0.512 40.355 40.800 0.113 0.000 0.974 409 D HN 0.876 nan 8.370 nan 0.000 0.469 410 A N 0.745 123.623 122.820 0.097 0.000 1.883 410 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 410 A C 2.356 179.981 177.584 0.069 0.000 1.186 410 A CA 2.363 54.436 52.037 0.060 0.000 0.624 410 A CB -0.944 18.079 19.000 0.038 0.000 0.822 410 A HN 0.261 nan 8.150 nan 0.000 0.444 411 T N -1.652 112.977 114.554 0.125 0.000 2.812 411 T HA -0.155 4.193 4.350 -0.004 0.000 0.264 411 T C 1.671 176.571 174.700 0.335 0.000 1.042 411 T CA 0.923 63.117 62.100 0.156 0.000 1.140 411 T CB -0.418 68.574 68.868 0.205 0.000 0.870 411 T HN 0.708 nan 8.240 nan 0.000 0.445 412 W N 1.887 123.296 121.300 0.182 0.000 2.338 412 W HA -0.118 4.542 4.660 -0.001 0.000 0.304 412 W C 1.587 178.212 176.519 0.177 0.000 1.212 412 W CA 0.684 58.155 57.345 0.210 0.000 1.264 412 W CB -0.339 29.184 29.460 0.105 0.000 1.142 412 W HN 0.205 nan 8.180 nan 0.000 0.512 413 L N 0.461 121.640 121.223 -0.075 0.000 2.131 413 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 413 L C 2.534 179.308 176.870 -0.160 0.000 1.092 413 L CA 1.733 56.433 54.840 -0.233 0.000 0.759 413 L CB -0.981 41.012 42.059 -0.111 0.000 0.903 413 L HN 0.033 nan 8.230 nan 0.000 0.435 414 D N -0.485 119.863 120.400 -0.087 0.000 2.144 414 D HA -0.230 4.408 4.640 -0.004 0.000 0.200 414 D C 2.050 178.258 176.300 -0.154 0.000 0.978 414 D CA 1.405 55.321 54.000 -0.140 0.000 0.833 414 D CB 0.117 40.802 40.800 -0.192 0.000 0.961 414 D HN 0.292 nan 8.370 nan 0.000 0.470 415 Y N 0.935 121.231 120.300 -0.007 0.000 2.242 415 Y HA -0.058 4.490 4.550 -0.003 0.000 0.291 415 Y C 2.516 178.468 175.900 0.087 0.000 1.137 415 Y CA 0.631 58.779 58.100 0.080 0.000 1.181 415 Y CB -0.342 38.294 38.460 0.294 0.000 0.989 415 Y HN -0.017 nan 8.280 nan 0.000 0.527 416 L N -0.377 120.826 121.223 -0.034 0.000 2.083 416 L HA -0.264 4.073 4.340 -0.004 0.000 0.209 416 L C 1.982 178.903 176.870 0.085 0.000 1.083 416 L CA 1.162 55.992 54.840 -0.016 0.000 0.752 416 L CB -0.504 41.333 42.059 -0.369 0.000 0.899 416 L HN 0.236 nan 8.230 nan 0.000 0.433 417 N N 0.256 118.943 118.700 -0.022 0.000 2.120 417 N HA -0.145 4.592 4.740 -0.004 0.000 0.188 417 N C 1.894 177.369 175.510 -0.059 0.000 1.024 417 N CA 1.165 54.190 53.050 -0.041 0.000 0.852 417 N CB -0.227 38.217 38.487 -0.073 0.000 1.003 417 N HN 0.273 nan 8.380 nan 0.000 0.424 418 R N -0.479 119.975 120.500 -0.077 0.000 2.096 418 R HA -0.015 4.323 4.340 -0.004 0.000 0.235 418 R C 1.262 177.411 176.300 -0.252 0.000 1.127 418 R CA 0.890 56.887 56.100 -0.171 0.000 0.968 418 R CB -0.298 29.873 30.300 -0.215 0.000 0.861 418 R HN 0.200 nan 8.270 nan 0.000 0.440 419 F N 0.919 120.818 119.950 -0.086 0.000 2.811 419 F HA 0.096 4.620 4.527 -0.005 0.000 0.301 419 F C 0.611 176.121 175.800 -0.483 0.000 1.151 419 F CA 0.442 58.290 58.000 -0.253 0.000 1.412 419 F CB 0.055 38.928 39.000 -0.211 0.000 1.113 419 F HN -0.115 nan 8.300 nan 0.000 0.579 420 K N -0.719 119.583 120.400 -0.164 0.000 3.129 420 K HA -0.229 4.088 4.320 -0.004 0.000 0.273 420 K C -0.435 176.042 176.600 -0.204 0.000 1.123 420 K CA 0.098 56.281 56.287 -0.173 0.000 0.800 420 K CB -2.166 30.230 32.500 -0.173 0.000 1.238 420 K HN 0.136 nan 8.250 nan 0.000 0.492 421 F N 0.838 120.770 119.950 -0.030 0.000 2.459 421 F HA 0.293 4.817 4.527 -0.005 0.000 0.346 421 F C 1.877 177.634 175.800 -0.073 0.000 1.128 421 F CA 1.390 59.347 58.000 -0.072 0.000 1.268 421 F CB 1.019 39.951 39.000 -0.113 0.000 1.161 421 F HN 0.277 nan 8.300 nan 0.000 0.583 422 G N 1.068 109.961 108.800 0.154 0.000 2.253 422 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.251 422 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.251 422 G C -0.450 174.472 174.900 0.036 0.000 0.998 422 G CA 0.047 45.183 45.100 0.060 0.000 0.621 422 G HN 0.624 nan 8.290 nan 0.000 0.524 423 V N 3.485 123.414 119.914 0.025 0.000 2.384 423 V HA 0.531 4.649 4.120 -0.004 0.000 0.287 423 V C -1.594 174.509 176.094 0.015 0.000 1.020 423 V CA -1.657 60.648 62.300 0.009 0.000 0.850 423 V CB 1.867 33.681 31.823 -0.014 0.000 0.987 423 V HN 0.203 nan 8.190 nan 0.000 0.436 424 P HA 0.050 nan 4.420 nan 0.000 0.268 424 P C 1.073 178.402 177.300 0.048 0.000 1.208 424 P CA 0.155 63.296 63.100 0.069 0.000 0.777 424 P CB 0.674 32.438 31.700 0.108 0.000 0.875 425 T N -0.467 114.112 114.554 0.041 0.000 2.788 425 T HA -0.172 4.175 4.350 -0.004 0.000 0.268 425 T C 0.912 175.690 174.700 0.130 0.000 1.044 425 T CA 0.357 62.480 62.100 0.038 0.000 1.139 425 T CB -0.661 68.182 68.868 -0.041 0.000 0.867 425 T HN 0.537 nan 8.240 nan 0.000 0.454 426 R N 0.555 121.178 120.500 0.204 0.000 3.422 426 R HA -0.154 4.184 4.340 -0.004 0.000 0.267 426 R C 0.568 177.031 176.300 0.271 0.000 1.074 426 R CA 0.807 57.037 56.100 0.216 0.000 0.718 426 R CB -2.926 27.446 30.300 0.119 0.000 1.157 426 R HN 0.713 nan 8.270 nan 0.000 0.440 427 F N -1.465 118.520 119.950 0.058 0.000 2.661 427 F HA 0.309 4.833 4.527 -0.005 0.000 0.298 427 F C 1.409 177.329 175.800 0.201 0.000 1.137 427 F CA 0.753 58.811 58.000 0.097 0.000 1.454 427 F CB 0.095 39.168 39.000 0.121 0.000 1.103 427 F HN 0.225 nan 8.300 nan 0.000 0.577 428 G N 0.328 109.025 108.800 -0.172 0.000 3.033 428 G HA2 -0.039 3.918 3.960 -0.004 0.000 0.208 428 G HA3 -0.039 3.918 3.960 -0.004 0.000 0.208 428 G C -0.172 174.618 174.900 -0.183 0.000 1.006 428 G CA -0.146 44.901 45.100 -0.088 0.000 0.808 428 G HN 0.281 nan 8.290 nan 0.000 0.499 429 L N 3.162 124.004 121.223 -0.634 0.000 2.312 429 L HA 0.515 4.853 4.340 -0.004 0.000 0.281 429 L C 1.352 178.140 176.870 -0.137 0.000 1.070 429 L CA -0.324 54.207 54.840 -0.515 0.000 0.805 429 L CB 1.390 42.850 42.059 -0.997 0.000 1.174 429 L HN 0.352 nan 8.230 nan 0.000 0.434 430 T N -1.700 112.859 114.554 0.008 0.000 2.900 430 T HA 0.051 4.399 4.350 -0.004 0.000 0.307 430 T C 0.453 175.295 174.700 0.236 0.000 1.065 430 T CA -0.426 61.740 62.100 0.111 0.000 1.105 430 T CB 0.869 69.794 68.868 0.094 0.000 0.979 430 T HN 0.753 nan 8.240 nan 0.000 0.544 431 D N -0.073 120.461 120.400 0.224 0.000 2.809 431 D HA -0.157 4.480 4.640 -0.004 0.000 0.234 431 D C -0.053 176.490 176.300 0.406 0.000 1.111 431 D CA 0.751 54.912 54.000 0.268 0.000 0.726 431 D CB -0.940 40.004 40.800 0.240 0.000 1.089 431 D HN 0.921 nan 8.370 nan 0.000 0.436 432 E N 0.029 120.475 120.200 0.410 0.000 2.338 432 E HA 0.159 4.507 4.350 -0.004 0.000 0.272 432 E C 0.281 177.162 176.600 0.468 0.000 1.029 432 E CA -0.497 56.207 56.400 0.506 0.000 0.872 432 E CB 0.537 30.500 29.700 0.439 0.000 1.015 432 E HN 0.037 nan 8.360 nan 0.000 0.417 433 Y N 1.285 121.677 120.300 0.154 0.000 2.220 433 Y HA 0.253 4.802 4.550 -0.002 0.000 0.347 433 Y C 1.050 176.997 175.900 0.078 0.000 1.311 433 Y CA -0.080 58.073 58.100 0.089 0.000 1.593 433 Y CB 0.736 39.233 38.460 0.061 0.000 1.419 433 Y HN 0.657 nan 8.280 nan 0.000 0.614 434 A N -0.775 122.161 122.820 0.193 0.000 2.377 434 A HA 0.511 4.828 4.320 -0.004 0.000 0.209 434 A C 1.063 178.697 177.584 0.083 0.000 1.359 434 A CA 0.528 52.629 52.037 0.106 0.000 1.026 434 A CB -0.600 18.431 19.000 0.051 0.000 1.224 434 A HN 1.297 nan 8.150 nan 0.000 0.528 435 G N -0.569 108.283 108.800 0.087 0.000 2.697 435 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.240 435 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.240 435 G C -0.291 174.614 174.900 0.009 0.000 1.346 435 G CA 0.242 45.364 45.100 0.037 0.000 0.887 435 G HN 1.189 nan 8.290 nan 0.000 0.569 436 Q N -1.278 118.509 119.800 -0.021 0.000 2.313 436 Q HA 0.557 4.895 4.340 -0.004 0.000 0.260 436 Q C -0.021 175.945 176.000 -0.056 0.000 0.972 436 Q CA -0.865 54.919 55.803 -0.031 0.000 0.886 436 Q CB 1.176 29.895 28.738 -0.033 0.000 1.373 436 Q HN 0.771 nan 8.270 nan 0.000 0.416 437 L N 4.445 125.638 121.223 -0.049 0.000 2.483 437 L HA 0.271 4.609 4.340 -0.004 0.000 0.277 437 L C -1.763 175.060 176.870 -0.078 0.000 1.248 437 L CA -1.316 53.477 54.840 -0.077 0.000 0.825 437 L CB -0.145 41.875 42.059 -0.065 0.000 1.096 437 L HN 0.566 nan 8.230 nan 0.000 0.512 438 P HA 0.113 nan 4.420 nan 0.000 0.271 438 P C -0.795 176.479 177.300 -0.042 0.000 1.218 438 P CA -0.446 62.618 63.100 -0.061 0.000 0.780 438 P CB 0.779 32.449 31.700 -0.051 0.000 0.901 439 A N 2.014 124.816 122.820 -0.030 0.000 2.466 439 A HA 0.009 4.326 4.320 -0.004 0.000 0.238 439 A C 0.478 178.054 177.584 -0.012 0.000 1.074 439 A CA -0.023 52.001 52.037 -0.022 0.000 0.774 439 A CB -0.561 18.427 19.000 -0.019 0.000 1.015 439 A HN 0.552 nan 8.150 nan 0.000 0.498 440 D N 0.466 120.860 120.400 -0.010 0.000 2.608 440 D HA 0.310 4.947 4.640 -0.004 0.000 0.224 440 D C -0.262 176.042 176.300 0.007 0.000 1.123 440 D CA 0.273 54.272 54.000 -0.002 0.000 1.030 440 D CB -0.747 40.050 40.800 -0.004 0.000 1.093 440 D HN 0.654 nan 8.370 nan 0.000 0.497 441 N N -0.338 118.370 118.700 0.013 0.000 2.591 441 N HA 0.190 4.928 4.740 -0.004 0.000 0.263 441 N C 0.882 176.411 175.510 0.032 0.000 1.308 441 N CA -0.991 52.071 53.050 0.020 0.000 0.837 441 N CB 0.848 39.344 38.487 0.016 0.000 1.548 441 N HN 0.001 nan 8.380 nan 0.000 0.493 442 I N -1.950 118.643 120.570 0.038 0.000 2.614 442 I HA -0.057 4.110 4.170 -0.004 0.000 0.258 442 I C 0.679 176.828 176.117 0.053 0.000 1.189 442 I CA 0.498 61.828 61.300 0.049 0.000 1.462 442 I CB -0.215 37.814 38.000 0.047 0.000 1.092 442 I HN 0.338 nan 8.210 nan 0.000 0.442 443 V N 2.497 122.440 119.914 0.047 0.000 2.283 443 V HA -0.235 3.883 4.120 -0.004 0.000 0.243 443 V C 2.205 178.324 176.094 0.041 0.000 1.039 443 V CA 2.609 64.941 62.300 0.054 0.000 1.016 443 V CB -1.111 30.745 31.823 0.054 0.000 0.650 443 V HN 0.504 nan 8.190 nan 0.000 0.449 444 N N -0.049 118.667 118.700 0.027 0.000 2.188 444 N HA -0.059 4.679 4.740 -0.004 0.000 0.184 444 N C 1.826 177.342 175.510 0.011 0.000 1.018 444 N CA 1.213 54.267 53.050 0.007 0.000 0.858 444 N CB -0.165 38.322 38.487 -0.000 0.000 0.989 444 N HN 0.395 nan 8.380 nan 0.000 0.426 445 I N 1.145 121.745 120.570 0.049 0.000 2.179 445 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 445 I C 2.476 178.687 176.117 0.157 0.000 1.088 445 I CA 0.922 62.296 61.300 0.124 0.000 1.357 445 I CB -0.350 37.730 38.000 0.134 0.000 1.051 445 I HN 0.162 nan 8.210 nan 0.000 0.409 446 A N -0.017 122.849 122.820 0.076 0.000 1.902 446 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 446 A C 2.268 179.797 177.584 -0.092 0.000 1.181 446 A CA 1.520 53.577 52.037 0.033 0.000 0.623 446 A CB -0.598 18.443 19.000 0.069 0.000 0.818 446 A HN 0.472 nan 8.150 nan 0.000 0.443 447 Q N 0.010 119.700 119.800 -0.184 0.000 2.167 447 Q HA -0.130 4.207 4.340 -0.004 0.000 0.202 447 Q C 2.337 177.837 176.000 -0.834 0.000 0.970 447 Q CA 1.611 57.023 55.803 -0.650 0.000 0.855 447 Q CB -0.217 28.348 28.738 -0.290 0.000 0.911 447 Q HN 0.865 nan 8.270 nan 0.000 0.438 448 S N 0.066 115.600 115.700 -0.277 0.000 2.474 448 S HA -0.126 4.342 4.470 -0.004 0.000 0.235 448 S C 1.955 176.578 174.600 0.038 0.000 0.997 448 S CA 1.087 59.236 58.200 -0.084 0.000 0.949 448 S CB -0.283 62.983 63.200 0.109 0.000 0.766 448 S HN 0.392 nan 8.310 nan 0.000 0.517 449 S N 1.679 117.306 115.700 -0.122 0.000 2.447 449 S HA -0.023 4.444 4.470 -0.004 0.000 0.233 449 S C 1.078 175.632 174.600 -0.077 0.000 1.006 449 S CA 0.544 58.571 58.200 -0.288 0.000 0.957 449 S CB -0.961 61.984 63.200 -0.425 0.000 0.773 449 S HN 0.877 nan 8.310 nan 0.000 0.507 450 F N -1.034 118.902 119.950 -0.023 0.000 2.764 450 F HA 0.756 5.282 4.527 -0.003 0.000 0.310 450 F C 1.047 176.845 175.800 -0.003 0.000 1.124 450 F CA -0.766 57.226 58.000 -0.013 0.000 1.252 450 F CB 0.069 39.061 39.000 -0.013 0.000 1.010 450 F HN 0.172 nan 8.300 nan 0.000 0.518 451 G N 0.606 109.341 108.800 -0.109 0.000 2.137 451 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.237 451 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.237 451 G C -0.296 174.547 174.900 -0.095 0.000 1.002 451 G CA -0.058 44.992 45.100 -0.083 0.000 0.702 451 G HN 0.463 nan 8.290 nan 0.000 0.515 452 Q N -1.145 118.528 119.800 -0.212 0.000 2.413 452 Q HA 0.607 4.945 4.340 -0.004 0.000 0.276 452 Q C 0.951 176.893 176.000 -0.097 0.000 1.099 452 Q CA -0.115 55.633 55.803 -0.092 0.000 0.814 452 Q CB 1.584 30.305 28.738 -0.027 0.000 1.379 452 Q HN 1.417 nan 8.270 nan 0.000 0.436 453 G N 1.180 110.004 108.800 0.040 0.000 2.148 453 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.254 453 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.254 453 G C -0.061 174.809 174.900 -0.050 0.000 0.981 453 G CA 0.710 45.812 45.100 0.003 0.000 0.670 453 G HN 0.560 nan 8.290 nan 0.000 0.528 454 I N 0.521 121.044 120.570 -0.078 0.000 2.722 454 I HA 0.674 4.841 4.170 -0.004 0.000 0.295 454 I C -0.226 175.804 176.117 -0.145 0.000 1.161 454 I CA -0.369 60.852 61.300 -0.131 0.000 1.032 454 I CB 2.102 39.977 38.000 -0.207 0.000 1.244 454 I HN 0.380 nan 8.210 nan 0.000 0.421 455 S N 6.848 122.461 115.700 -0.145 0.000 2.536 455 S HA 0.899 5.367 4.470 -0.004 0.000 0.298 455 S C -0.705 173.771 174.600 -0.207 0.000 1.083 455 S CA -0.447 57.654 58.200 -0.165 0.000 0.995 455 S CB 1.821 64.979 63.200 -0.071 0.000 1.058 455 S HN 0.872 nan 8.310 nan 0.000 0.488 456 V N -1.015 118.688 119.914 -0.352 0.000 3.160 456 V HA 0.926 5.043 4.120 -0.004 0.000 0.310 456 V C -0.114 175.819 176.094 -0.268 0.000 1.181 456 V CA -0.552 61.583 62.300 -0.276 0.000 1.047 456 V CB 1.170 32.812 31.823 -0.303 0.000 1.068 456 V HN 1.206 nan 8.190 nan 0.000 0.441 457 T N -1.332 113.207 114.554 -0.025 0.000 2.943 457 T HA 0.443 4.790 4.350 -0.004 0.000 0.284 457 T C 0.706 175.533 174.700 0.211 0.000 1.015 457 T CA -0.301 61.884 62.100 0.140 0.000 1.042 457 T CB 1.721 70.666 68.868 0.129 0.000 1.055 457 T HN 0.786 nan 8.240 nan 0.000 0.500 458 Q N 0.512 120.539 119.800 0.379 0.000 2.124 458 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 458 Q C 2.460 178.536 176.000 0.126 0.000 0.977 458 Q CA 1.999 58.031 55.803 0.381 0.000 0.850 458 Q CB -0.652 28.335 28.738 0.414 0.000 0.901 458 Q HN 1.006 nan 8.270 nan 0.000 0.429 459 T N -1.509 113.063 114.554 0.029 0.000 2.867 459 T HA -0.162 4.185 4.350 -0.004 0.000 0.268 459 T C 1.766 176.382 174.700 -0.139 0.000 1.057 459 T CA 1.047 63.067 62.100 -0.134 0.000 1.136 459 T CB -0.087 68.556 68.868 -0.376 0.000 0.874 459 T HN 0.234 nan 8.240 nan 0.000 0.466 460 Q N -0.236 119.511 119.800 -0.088 0.000 2.119 460 Q HA 0.038 4.375 4.340 -0.004 0.000 0.201 460 Q C 2.422 178.288 176.000 -0.222 0.000 0.972 460 Q CA 1.178 56.899 55.803 -0.137 0.000 0.847 460 Q CB -0.205 28.526 28.738 -0.011 0.000 0.903 460 Q HN 0.422 nan 8.270 nan 0.000 0.433 461 M N 0.082 119.559 119.600 -0.204 0.000 2.077 461 M HA -0.127 4.351 4.480 -0.004 0.000 0.261 461 M C 2.252 178.052 176.300 -0.834 0.000 1.070 461 M CA 1.443 56.398 55.300 -0.575 0.000 1.125 461 M CB -0.833 31.385 32.600 -0.636 0.000 1.339 461 M HN 0.247 nan 8.290 nan 0.000 0.409 462 I N -0.354 120.003 120.570 -0.356 0.000 2.151 462 I HA -0.370 3.798 4.170 -0.004 0.000 0.243 462 I C 2.793 178.892 176.117 -0.031 0.000 1.080 462 I CA 1.495 62.788 61.300 -0.013 0.000 1.339 462 I CB -0.542 37.506 38.000 0.079 0.000 1.039 462 I HN 0.358 nan 8.210 nan 0.000 0.409 463 R N 1.174 121.605 120.500 -0.116 0.000 2.083 463 R HA -0.211 4.126 4.340 -0.004 0.000 0.237 463 R C 2.383 178.636 176.300 -0.079 0.000 1.137 463 R CA 1.830 57.876 56.100 -0.089 0.000 0.951 463 R CB -0.318 29.904 30.300 -0.130 0.000 0.851 463 R HN 0.367 nan 8.270 nan 0.000 0.434 464 A N 0.519 123.217 122.820 -0.204 0.000 1.902 464 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 464 A C 1.932 179.543 177.584 0.044 0.000 1.181 464 A CA 1.264 53.246 52.037 -0.090 0.000 0.623 464 A CB -0.711 18.076 19.000 -0.355 0.000 0.818 464 A HN 0.376 nan 8.150 nan 0.000 0.443 465 F N 1.388 121.342 119.950 0.007 0.000 2.120 465 F HA -0.212 4.314 4.527 -0.003 0.000 0.300 465 F C 2.971 178.804 175.800 0.056 0.000 1.095 465 F CA 1.616 59.629 58.000 0.021 0.000 1.249 465 F CB -1.528 37.462 39.000 -0.017 0.000 0.995 465 F HN 0.426 nan 8.300 nan 0.000 0.480 466 T N -1.798 112.892 114.554 0.227 0.000 2.759 466 T HA -0.190 4.158 4.350 -0.004 0.000 0.269 466 T C 2.158 176.936 174.700 0.129 0.000 1.042 466 T CA 1.207 63.395 62.100 0.146 0.000 1.140 466 T CB -0.954 67.969 68.868 0.093 0.000 0.864 466 T HN 0.207 nan 8.240 nan 0.000 0.455 467 A N 1.790 124.703 122.820 0.155 0.000 1.933 467 A HA 0.075 4.393 4.320 -0.004 0.000 0.218 467 A C 2.400 180.084 177.584 0.166 0.000 1.175 467 A CA 1.416 53.541 52.037 0.146 0.000 0.628 467 A CB -0.628 18.478 19.000 0.177 0.000 0.814 467 A HN 0.536 nan 8.150 nan 0.000 0.444 468 I N -0.423 120.277 120.570 0.216 0.000 2.353 468 I HA -0.122 4.045 4.170 -0.004 0.000 0.248 468 I C 2.568 178.754 176.117 0.115 0.000 1.119 468 I CA 1.419 62.824 61.300 0.175 0.000 1.417 468 I CB -1.538 36.583 38.000 0.201 0.000 1.078 468 I HN 0.334 nan 8.210 nan 0.000 0.421 469 A N 0.276 123.163 122.820 0.113 0.000 2.251 469 A HA 0.008 4.326 4.320 -0.004 0.000 0.209 469 A C 1.060 178.675 177.584 0.050 0.000 1.187 469 A CA 0.495 52.577 52.037 0.074 0.000 0.823 469 A CB -0.602 18.442 19.000 0.074 0.000 0.846 469 A HN 0.415 nan 8.150 nan 0.000 0.486 470 N N 0.697 119.429 118.700 0.054 0.000 2.672 470 N HA 0.169 4.907 4.740 -0.004 0.000 0.295 470 N C -1.136 174.391 175.510 0.028 0.000 1.924 470 N CA -0.212 52.857 53.050 0.032 0.000 0.851 470 N CB -0.005 38.500 38.487 0.029 0.000 1.281 470 N HN 0.097 nan 8.380 nan 0.000 0.494 471 D N 0.739 121.156 120.400 0.029 0.000 2.751 471 D HA -0.178 4.460 4.640 -0.004 0.000 0.233 471 D C 0.986 177.300 176.300 0.022 0.000 1.149 471 D CA 1.716 55.730 54.000 0.023 0.000 0.682 471 D CB -1.354 39.453 40.800 0.012 0.000 1.068 471 D HN 0.784 nan 8.370 nan 0.000 0.429 472 G N -2.177 106.645 108.800 0.036 0.000 2.159 472 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.256 472 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.256 472 G C 0.323 175.224 174.900 0.002 0.000 0.977 472 G CA 0.257 45.375 45.100 0.029 0.000 0.652 472 G HN 0.658 nan 8.290 nan 0.000 0.531 473 V N 1.425 121.345 119.914 0.009 0.000 2.350 473 V HA 0.642 4.760 4.120 -0.004 0.000 0.276 473 V C 0.620 176.716 176.094 0.002 0.000 1.028 473 V CA -0.344 61.951 62.300 -0.007 0.000 0.860 473 V CB 1.633 33.453 31.823 -0.005 0.000 0.990 473 V HN 0.422 nan 8.190 nan 0.000 0.453 474 M N 5.997 125.584 119.600 -0.020 0.000 2.216 474 M HA 0.575 5.052 4.480 -0.004 0.000 0.356 474 M C -1.199 175.095 176.300 -0.010 0.000 1.205 474 M CA -0.100 55.193 55.300 -0.012 0.000 1.122 474 M CB 0.792 33.361 32.600 -0.051 0.000 1.571 474 M HN 0.538 nan 8.290 nan 0.000 0.464 475 L N 2.696 123.923 121.223 0.006 0.000 2.354 475 L HA 0.516 4.854 4.340 -0.004 0.000 0.269 475 L C -0.577 176.301 176.870 0.013 0.000 1.005 475 L CA -1.054 53.791 54.840 0.009 0.000 0.819 475 L CB 1.979 44.049 42.059 0.019 0.000 1.311 475 L HN 0.553 nan 8.230 nan 0.000 0.423 476 E N 3.102 123.313 120.200 0.018 0.000 2.290 476 E HA 0.225 4.572 4.350 -0.004 0.000 0.277 476 E C -2.402 174.241 176.600 0.072 0.000 1.035 476 E CA -1.504 54.920 56.400 0.039 0.000 0.873 476 E CB 0.829 30.556 29.700 0.045 0.000 1.029 476 E HN 0.136 nan 8.360 nan 0.000 0.419 477 P HA 0.056 nan 4.420 nan 0.000 0.266 477 P C -1.115 176.350 177.300 0.275 0.000 1.195 477 P CA 0.296 63.488 63.100 0.153 0.000 0.768 477 P CB 0.546 32.285 31.700 0.065 0.000 0.838 478 K N 1.974 122.516 120.400 0.236 0.000 2.422 478 K HA 0.433 4.751 4.320 -0.004 0.000 0.251 478 K C -0.079 176.649 176.600 0.215 0.000 0.933 478 K CA -0.409 55.956 56.287 0.130 0.000 0.798 478 K CB 1.511 34.021 32.500 0.016 0.000 1.238 478 K HN 0.426 nan 8.250 nan 0.000 0.428 479 F N -0.347 119.658 119.950 0.091 0.000 2.831 479 F HA 0.452 4.975 4.527 -0.005 0.000 0.334 479 F C 0.010 175.832 175.800 0.037 0.000 1.071 479 F CA -0.572 57.468 58.000 0.066 0.000 1.172 479 F CB 0.366 39.388 39.000 0.037 0.000 1.054 479 F HN 0.109 nan 8.300 nan 0.000 0.572 480 I N 1.406 121.729 120.570 -0.411 0.000 2.321 480 I HA 0.270 4.438 4.170 -0.004 0.000 0.291 480 I C 1.187 177.252 176.117 -0.087 0.000 0.998 480 I CA -0.465 60.715 61.300 -0.200 0.000 1.227 480 I CB 1.843 39.657 38.000 -0.310 0.000 1.368 480 I HN 0.209 nan 8.210 nan 0.000 0.466 481 S N 4.986 120.699 115.700 0.021 0.000 2.404 481 S HA 0.386 4.854 4.470 -0.004 0.000 0.223 481 S C 0.531 175.138 174.600 0.012 0.000 1.040 481 S CA 0.614 58.831 58.200 0.028 0.000 0.957 481 S CB 0.303 63.549 63.200 0.076 0.000 0.826 481 S HN 0.789 nan 8.310 nan 0.000 0.491 482 A N 0.063 122.919 122.820 0.061 0.000 2.594 482 A HA 0.662 4.980 4.320 -0.004 0.000 0.296 482 A C -1.609 176.060 177.584 0.141 0.000 1.061 482 A CA -0.717 51.344 52.037 0.041 0.000 0.689 482 A CB 0.800 19.753 19.000 -0.077 0.000 1.280 482 A HN 0.352 nan 8.150 nan 0.000 0.406 483 I N 1.881 122.518 120.570 0.112 0.000 2.362 483 I HA 0.333 4.501 4.170 -0.004 0.000 0.289 483 I C -1.110 175.131 176.117 0.207 0.000 0.994 483 I CA -0.529 60.864 61.300 0.154 0.000 1.158 483 I CB 1.477 39.522 38.000 0.075 0.000 1.315 483 I HN 0.676 nan 8.210 nan 0.000 0.451 484 Y N 6.317 126.696 120.300 0.132 0.000 2.342 484 Y HA 0.364 4.911 4.550 -0.004 0.000 0.338 484 Y C -0.432 175.516 175.900 0.080 0.000 0.965 484 Y CA -1.080 57.083 58.100 0.104 0.000 1.159 484 Y CB 0.904 39.475 38.460 0.184 0.000 1.157 484 Y HN 0.466 nan 8.280 nan 0.000 0.486 485 D N 8.544 128.668 120.400 -0.461 0.000 2.280 485 D HA 0.250 4.888 4.640 -0.004 0.000 0.243 485 D C -1.995 173.791 176.300 -0.858 0.000 1.129 485 D CA -2.398 51.316 54.000 -0.476 0.000 0.848 485 D CB 2.064 42.733 40.800 -0.219 0.000 1.107 485 D HN 0.363 nan 8.370 nan 0.000 0.471 486 P HA -0.000 nan 4.420 nan 0.000 0.235 486 P C 0.720 177.905 177.300 -0.192 0.000 1.177 486 P CA 0.494 63.340 63.100 -0.423 0.000 0.785 486 P CB 0.633 32.224 31.700 -0.181 0.000 0.885 487 N N 0.914 119.517 118.700 -0.162 0.000 2.058 487 N HA -0.132 4.606 4.740 -0.004 0.000 0.191 487 N C 0.883 176.356 175.510 -0.061 0.000 1.037 487 N CA 1.579 54.579 53.050 -0.084 0.000 0.848 487 N CB -0.217 38.228 38.487 -0.069 0.000 1.021 487 N HN 0.247 nan 8.380 nan 0.000 0.422 488 D N -0.270 120.087 120.400 -0.071 0.000 2.395 488 D HA 0.020 4.657 4.640 -0.004 0.000 0.213 488 D C -0.261 176.030 176.300 -0.014 0.000 1.110 488 D CA 0.046 54.026 54.000 -0.034 0.000 0.835 488 D CB -0.169 40.615 40.800 -0.026 0.000 0.965 488 D HN 0.091 nan 8.370 nan 0.000 0.505 489 Q N 0.064 119.837 119.800 -0.044 0.000 2.481 489 Q HA -0.170 4.167 4.340 -0.004 0.000 0.272 489 Q C -0.470 175.626 176.000 0.160 0.000 1.157 489 Q CA 1.142 56.991 55.803 0.076 0.000 0.935 489 Q CB -2.366 26.462 28.738 0.149 0.000 1.338 489 Q HN 0.662 nan 8.270 nan 0.000 0.494 490 T N -3.277 111.307 114.554 0.050 0.000 2.943 490 T HA 0.849 5.196 4.350 -0.004 0.000 0.284 490 T C 0.026 174.812 174.700 0.143 0.000 1.015 490 T CA -0.301 61.850 62.100 0.084 0.000 1.042 490 T CB 2.311 71.194 68.868 0.024 0.000 1.055 490 T HN 0.391 nan 8.240 nan 0.000 0.500 491 A N 1.645 124.545 122.820 0.134 0.000 2.430 491 A HA 0.854 5.172 4.320 -0.004 0.000 0.300 491 A C -0.563 177.054 177.584 0.055 0.000 1.124 491 A CA -1.273 50.846 52.037 0.137 0.000 0.766 491 A CB 1.402 20.474 19.000 0.120 0.000 1.328 491 A HN 0.853 nan 8.150 nan 0.000 0.424 492 R N 0.981 121.507 120.500 0.044 0.000 2.476 492 R HA 0.462 4.800 4.340 -0.004 0.000 0.305 492 R C -1.313 174.985 176.300 -0.004 0.000 0.965 492 R CA -0.570 55.537 56.100 0.012 0.000 0.867 492 R CB 2.257 32.562 30.300 0.008 0.000 1.176 492 R HN 0.663 nan 8.270 nan 0.000 0.447 493 K N 1.301 121.689 120.400 -0.020 0.000 2.270 493 K HA 0.317 4.634 4.320 -0.004 0.000 0.255 493 K C -0.232 176.348 176.600 -0.034 0.000 0.936 493 K CA -0.661 55.605 56.287 -0.035 0.000 0.809 493 K CB 2.296 34.768 32.500 -0.046 0.000 1.131 493 K HN 0.611 nan 8.250 nan 0.000 0.427 494 S N 2.306 117.984 115.700 -0.037 0.000 2.578 494 S HA 0.370 4.837 4.470 -0.004 0.000 0.283 494 S C -0.409 174.172 174.600 -0.031 0.000 1.195 494 S CA -0.633 57.544 58.200 -0.039 0.000 1.050 494 S CB 1.383 64.551 63.200 -0.052 0.000 1.012 494 S HN 0.595 nan 8.310 nan 0.000 0.511 495 Q N 0.652 120.435 119.800 -0.029 0.000 2.456 495 Q HA 0.372 4.710 4.340 -0.004 0.000 0.283 495 Q C -1.065 174.923 176.000 -0.020 0.000 1.084 495 Q CA -1.185 54.605 55.803 -0.022 0.000 0.801 495 Q CB 2.214 30.939 28.738 -0.021 0.000 1.434 495 Q HN 0.874 nan 8.270 nan 0.000 0.419 496 K N 0.424 120.815 120.400 -0.015 0.000 2.542 496 K HA -0.037 4.280 4.320 -0.004 0.000 0.276 496 K C -0.502 176.092 176.600 -0.011 0.000 0.963 496 K CA 0.393 56.675 56.287 -0.010 0.000 0.975 496 K CB 0.580 33.076 32.500 -0.007 0.000 0.901 496 K HN 0.537 nan 8.250 nan 0.000 0.506 497 E N 3.549 123.745 120.200 -0.007 0.000 2.145 497 E HA 0.207 4.555 4.350 -0.004 0.000 0.262 497 E C -0.865 175.731 176.600 -0.008 0.000 0.883 497 E CA -0.713 55.681 56.400 -0.009 0.000 0.748 497 E CB 0.884 30.580 29.700 -0.008 0.000 1.140 497 E HN 0.554 nan 8.360 nan 0.000 0.417 498 I N 4.955 125.518 120.570 -0.013 0.000 2.496 498 I HA 0.027 4.195 4.170 -0.004 0.000 0.285 498 I C 1.200 177.303 176.117 -0.023 0.000 1.080 498 I CA -0.136 61.153 61.300 -0.018 0.000 1.404 498 I CB 1.177 39.165 38.000 -0.020 0.000 1.403 498 I HN 0.515 nan 8.210 nan 0.000 0.539 499 V N 2.124 122.019 119.914 -0.030 0.000 3.548 499 V HA 0.659 4.777 4.120 -0.004 0.000 0.279 499 V C 0.540 176.598 176.094 -0.059 0.000 1.446 499 V CA 0.361 62.637 62.300 -0.039 0.000 1.023 499 V CB 0.076 31.878 31.823 -0.036 0.000 0.820 499 V HN 0.883 nan 8.190 nan 0.000 0.438 500 G N 0.251 109.011 108.800 -0.066 0.000 2.356 500 G HA2 0.318 4.276 3.960 -0.004 0.000 0.294 500 G HA3 0.318 4.276 3.960 -0.004 0.000 0.294 500 G C -1.725 173.117 174.900 -0.097 0.000 1.423 500 G CA -0.164 44.881 45.100 -0.092 0.000 0.806 500 G HN 0.130 nan 8.290 nan 0.000 0.527 501 N N 0.980 119.610 118.700 -0.117 0.000 2.765 501 N HA 0.270 5.007 4.740 -0.004 0.000 0.277 501 N C -1.514 173.902 175.510 -0.158 0.000 1.750 501 N CA -1.571 51.414 53.050 -0.107 0.000 0.827 501 N CB 1.701 40.147 38.487 -0.069 0.000 1.200 501 N HN 0.219 nan 8.380 nan 0.000 0.494 502 P HA -0.070 nan 4.420 nan 0.000 0.216 502 P C 0.704 177.884 177.300 -0.200 0.000 1.153 502 P CA 1.129 63.965 63.100 -0.438 0.000 0.848 502 P CB 0.267 31.253 31.700 -1.190 0.000 0.787 503 V N -3.794 116.047 119.914 -0.122 0.000 3.102 503 V HA 0.678 4.796 4.120 -0.004 0.000 0.312 503 V C 0.130 176.238 176.094 0.023 0.000 1.135 503 V CA -1.070 61.248 62.300 0.032 0.000 1.022 503 V CB 1.342 33.221 31.823 0.094 0.000 1.056 503 V HN 0.167 nan 8.190 nan 0.000 0.436 504 S N 0.618 116.342 115.700 0.041 0.000 2.600 504 S HA 0.255 4.723 4.470 -0.004 0.000 0.265 504 S C 0.983 175.598 174.600 0.025 0.000 1.325 504 S CA 0.441 58.657 58.200 0.027 0.000 1.002 504 S CB 0.860 64.079 63.200 0.032 0.000 0.921 504 S HN 1.077 nan 8.310 nan 0.000 0.554 505 K N 0.471 120.882 120.400 0.019 0.000 2.032 505 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 505 K C 1.176 177.788 176.600 0.020 0.000 1.048 505 K CA 2.039 58.337 56.287 0.019 0.000 0.927 505 K CB -0.470 32.038 32.500 0.014 0.000 0.712 505 K HN 0.688 nan 8.250 nan 0.000 0.441 506 D N 0.249 120.661 120.400 0.020 0.000 2.144 506 D HA -0.121 4.516 4.640 -0.004 0.000 0.199 506 D C 1.792 178.101 176.300 0.014 0.000 0.984 506 D CA 1.259 55.270 54.000 0.019 0.000 0.834 506 D CB -0.228 40.586 40.800 0.022 0.000 0.955 506 D HN 0.372 nan 8.370 nan 0.000 0.465 507 A N 1.192 124.020 122.820 0.014 0.000 1.883 507 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 507 A C 2.342 179.919 177.584 -0.011 0.000 1.186 507 A CA 2.490 54.525 52.037 -0.003 0.000 0.624 507 A CB -0.793 18.212 19.000 0.008 0.000 0.822 507 A HN 0.248 nan 8.150 nan 0.000 0.444 508 A N -0.414 122.417 122.820 0.018 0.000 1.877 508 A HA -0.087 4.230 4.320 -0.004 0.000 0.216 508 A C 2.458 180.048 177.584 0.011 0.000 1.186 508 A CA 2.192 54.247 52.037 0.030 0.000 0.620 508 A CB -1.000 18.030 19.000 0.051 0.000 0.822 508 A HN 0.505 nan 8.150 nan 0.000 0.443 509 S N -0.334 115.373 115.700 0.012 0.000 2.353 509 S HA -0.182 4.286 4.470 -0.004 0.000 0.222 509 S C 1.858 176.459 174.600 0.001 0.000 1.035 509 S CA 1.596 59.804 58.200 0.013 0.000 1.025 509 S CB -0.532 62.678 63.200 0.018 0.000 0.902 509 S HN 0.424 nan 8.310 nan 0.000 0.440 510 L N 1.813 123.028 121.223 -0.012 0.000 2.083 510 L HA -0.077 4.261 4.340 -0.004 0.000 0.209 510 L C 2.318 179.129 176.870 -0.099 0.000 1.083 510 L CA 1.736 56.560 54.840 -0.026 0.000 0.752 510 L CB -1.382 40.674 42.059 -0.005 0.000 0.899 510 L HN 0.259 nan 8.230 nan 0.000 0.433 511 T N -0.567 113.899 114.554 -0.146 0.000 2.652 511 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 511 T C 1.996 176.635 174.700 -0.103 0.000 1.039 511 T CA 1.689 63.655 62.100 -0.223 0.000 1.153 511 T CB -0.253 68.517 68.868 -0.163 0.000 0.863 511 T HN 0.348 nan 8.240 nan 0.000 0.428 512 R N 0.525 121.013 120.500 -0.020 0.000 2.120 512 R HA -0.066 4.272 4.340 -0.004 0.000 0.234 512 R C 2.741 179.068 176.300 0.045 0.000 1.123 512 R CA 1.534 57.652 56.100 0.031 0.000 0.975 512 R CB -0.737 29.585 30.300 0.037 0.000 0.866 512 R HN 0.389 nan 8.270 nan 0.000 0.446 513 T N 1.068 115.639 114.554 0.028 0.000 2.643 513 T HA -0.130 4.217 4.350 -0.004 0.000 0.264 513 T C 1.421 176.166 174.700 0.076 0.000 1.045 513 T CA 1.802 63.932 62.100 0.050 0.000 1.155 513 T CB -0.413 68.482 68.868 0.045 0.000 0.863 513 T HN 0.362 nan 8.240 nan 0.000 0.420 514 N N 0.735 119.460 118.700 0.042 0.000 2.272 514 N HA -0.003 4.735 4.740 -0.004 0.000 0.185 514 N C 1.827 177.516 175.510 0.299 0.000 1.014 514 N CA 1.028 54.139 53.050 0.101 0.000 0.870 514 N CB -0.301 38.096 38.487 -0.150 0.000 0.975 514 N HN 0.368 nan 8.380 nan 0.000 0.433 515 M N -0.394 119.363 119.600 0.263 0.000 2.254 515 M HA -0.075 4.402 4.480 -0.004 0.000 0.265 515 M C 1.677 178.097 176.300 0.200 0.000 1.066 515 M CA 0.803 56.302 55.300 0.331 0.000 1.123 515 M CB 0.057 32.796 32.600 0.232 0.000 1.388 515 M HN 0.019 nan 8.290 nan 0.000 0.425 516 V N 0.776 120.780 119.914 0.149 0.000 2.407 516 V HA -0.258 3.859 4.120 -0.004 0.000 0.248 516 V C 2.229 178.401 176.094 0.131 0.000 1.055 516 V CA 1.545 63.915 62.300 0.118 0.000 1.049 516 V CB -0.697 31.183 31.823 0.095 0.000 0.662 516 V HN 0.481 nan 8.190 nan 0.000 0.455 517 L N -0.505 120.813 121.223 0.158 0.000 2.131 517 L HA -0.133 4.205 4.340 -0.004 0.000 0.210 517 L C 2.475 179.442 176.870 0.162 0.000 1.092 517 L CA 0.849 55.784 54.840 0.160 0.000 0.759 517 L CB -0.609 41.561 42.059 0.186 0.000 0.903 517 L HN 0.201 nan 8.230 nan 0.000 0.435 518 V N 0.295 120.309 119.914 0.168 0.000 2.439 518 V HA -0.289 3.828 4.120 -0.004 0.000 0.253 518 V C 2.330 178.491 176.094 0.112 0.000 1.074 518 V CA 2.145 64.510 62.300 0.109 0.000 1.076 518 V CB -0.934 30.913 31.823 0.039 0.000 0.664 518 V HN 0.626 nan 8.190 nan 0.000 0.461 519 G N -1.193 107.680 108.800 0.122 0.000 2.719 519 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.211 519 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.211 519 G C 1.598 176.632 174.900 0.222 0.000 1.140 519 G CA 0.958 46.141 45.100 0.139 0.000 0.790 519 G HN 0.565 nan 8.290 nan 0.000 0.529 520 T N -2.323 112.333 114.554 0.170 0.000 3.033 520 T HA 0.089 4.437 4.350 -0.004 0.000 0.248 520 T C 0.847 175.525 174.700 -0.037 0.000 1.040 520 T CA 0.138 62.332 62.100 0.156 0.000 1.133 520 T CB 0.005 68.939 68.868 0.109 0.000 0.895 520 T HN 0.016 nan 8.240 nan 0.000 0.465 521 D N 4.456 124.842 120.400 -0.023 0.000 2.426 521 D HA 0.063 4.701 4.640 -0.004 0.000 0.261 521 D C -1.498 174.601 176.300 -0.336 0.000 1.245 521 D CA -1.550 52.400 54.000 -0.083 0.000 0.917 521 D CB 1.507 42.365 40.800 0.096 0.000 1.123 521 D HN 0.196 nan 8.370 nan 0.000 0.508 522 P HA -0.016 nan 4.420 nan 0.000 0.249 522 P C 0.910 178.031 177.300 -0.298 0.000 1.229 522 P CA 0.152 62.702 63.100 -0.916 0.000 0.788 522 P CB 0.687 31.958 31.700 -0.715 0.000 1.072 523 V N -2.433 117.351 119.914 -0.216 0.000 3.090 523 V HA 0.072 4.189 4.120 -0.004 0.000 0.237 523 V C 1.671 177.585 176.094 -0.301 0.000 1.209 523 V CA 1.008 63.128 62.300 -0.301 0.000 1.209 523 V CB -0.544 30.943 31.823 -0.560 0.000 0.971 523 V HN -0.096 nan 8.190 nan 0.000 0.477 524 Y N 0.991 121.338 120.300 0.079 0.000 2.535 524 Y HA 0.507 5.055 4.550 -0.004 0.000 0.264 524 Y C 1.879 177.940 175.900 0.269 0.000 1.087 524 Y CA -0.194 58.018 58.100 0.187 0.000 1.285 524 Y CB -0.386 38.135 38.460 0.102 0.000 1.200 524 Y HN 0.229 nan 8.280 nan 0.000 0.514 525 G N 0.944 109.912 108.800 0.281 0.000 2.254 525 G HA2 0.138 4.096 3.960 -0.004 0.000 0.253 525 G HA3 0.138 4.096 3.960 -0.004 0.000 0.253 525 G C 1.060 176.079 174.900 0.198 0.000 1.246 525 G CA 0.535 45.761 45.100 0.210 0.000 0.946 525 G HN 0.403 nan 8.290 nan 0.000 0.474 526 T N 0.507 115.143 114.554 0.136 0.000 3.007 526 T HA -0.050 4.297 4.350 -0.004 0.000 0.270 526 T C 1.622 176.344 174.700 0.037 0.000 1.107 526 T CA 0.916 63.045 62.100 0.048 0.000 1.118 526 T CB -0.040 68.782 68.868 -0.076 0.000 0.889 526 T HN 0.402 nan 8.240 nan 0.000 0.506 527 M N 0.105 119.743 119.600 0.063 0.000 2.589 527 M HA 0.364 4.842 4.480 -0.004 0.000 0.344 527 M C -0.625 175.705 176.300 0.050 0.000 1.168 527 M CA -0.644 54.682 55.300 0.043 0.000 0.956 527 M CB 0.576 33.197 32.600 0.035 0.000 1.370 527 M HN 0.207 nan 8.290 nan 0.000 0.518 528 Y N 1.566 121.813 120.300 -0.088 0.000 2.336 528 Y HA 0.325 4.873 4.550 -0.004 0.000 0.335 528 Y C -0.066 175.655 175.900 -0.299 0.000 1.046 528 Y CA -0.576 57.417 58.100 -0.178 0.000 1.198 528 Y CB 0.535 38.870 38.460 -0.208 0.000 1.182 528 Y HN 0.078 nan 8.280 nan 0.000 0.502 529 N N 4.237 122.505 118.700 -0.721 0.000 2.437 529 N HA 0.090 4.828 4.740 -0.004 0.000 0.243 529 N C 0.095 175.133 175.510 -0.788 0.000 1.041 529 N CA -0.027 52.685 53.050 -0.564 0.000 0.940 529 N CB 0.192 38.487 38.487 -0.321 0.000 1.133 529 N HN 0.783 nan 8.380 nan 0.000 0.506 530 H N 0.745 119.643 119.070 -0.286 0.000 2.489 530 H HA 0.016 4.569 4.556 -0.004 0.000 0.293 530 H C 1.470 176.742 175.328 -0.094 0.000 1.066 530 H CA 1.219 57.210 56.048 -0.094 0.000 1.305 530 H CB 0.469 30.285 29.762 0.091 0.000 1.386 530 H HN 0.432 nan 8.280 nan 0.000 0.551 531 S N -0.609 115.081 115.700 -0.018 0.000 2.414 531 S HA -0.099 4.368 4.470 -0.004 0.000 0.227 531 S C 2.103 176.665 174.600 -0.062 0.000 1.022 531 S CA 1.421 59.607 58.200 -0.022 0.000 0.958 531 S CB -0.042 63.144 63.200 -0.023 0.000 0.797 531 S HN 0.748 nan 8.310 nan 0.000 0.493 532 T N -2.829 111.643 114.554 -0.137 0.000 2.990 532 T HA 0.415 4.762 4.350 -0.004 0.000 0.249 532 T C 1.509 176.129 174.700 -0.134 0.000 1.039 532 T CA 0.834 62.860 62.100 -0.124 0.000 1.036 532 T CB 0.271 69.058 68.868 -0.134 0.000 0.994 532 T HN 0.468 nan 8.240 nan 0.000 0.489 533 G N 1.401 110.055 108.800 -0.242 0.000 2.148 533 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.254 533 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.254 533 G C -0.099 174.721 174.900 -0.133 0.000 0.981 533 G CA 0.401 45.418 45.100 -0.138 0.000 0.670 533 G HN 0.706 nan 8.290 nan 0.000 0.528 534 K N -0.086 120.136 120.400 -0.296 0.000 2.444 534 K HA 0.531 4.848 4.320 -0.004 0.000 0.252 534 K C -2.786 173.689 176.600 -0.208 0.000 0.993 534 K CA -2.382 53.821 56.287 -0.140 0.000 0.847 534 K CB 2.432 34.887 32.500 -0.075 0.000 1.340 534 K HN -0.109 nan 8.250 nan 0.000 0.446 535 P HA -0.080 nan 4.420 nan 0.000 0.268 535 P C 0.611 177.862 177.300 -0.081 0.000 1.208 535 P CA 0.183 63.263 63.100 -0.033 0.000 0.777 535 P CB 0.395 32.112 31.700 0.028 0.000 0.875 536 T N -1.651 112.857 114.554 -0.076 0.000 2.881 536 T HA -0.036 4.312 4.350 -0.004 0.000 0.270 536 T C 0.676 175.338 174.700 -0.063 0.000 1.068 536 T CA 0.892 62.944 62.100 -0.081 0.000 1.131 536 T CB -0.412 68.415 68.868 -0.069 0.000 0.871 536 T HN 0.151 nan 8.240 nan 0.000 0.479 537 V N 2.727 122.618 119.914 -0.038 0.000 2.350 537 V HA 0.598 4.716 4.120 -0.004 0.000 0.285 537 V C -0.164 175.918 176.094 -0.020 0.000 1.014 537 V CA -0.634 61.647 62.300 -0.032 0.000 0.831 537 V CB 1.130 32.945 31.823 -0.014 0.000 1.000 537 V HN 0.711 nan 8.190 nan 0.000 0.433 538 T N 1.719 116.255 114.554 -0.029 0.000 2.843 538 T HA 0.766 5.113 4.350 -0.004 0.000 0.302 538 T C -0.980 173.707 174.700 -0.022 0.000 1.232 538 T CA -0.803 61.287 62.100 -0.016 0.000 1.009 538 T CB 2.030 70.891 68.868 -0.012 0.000 1.254 538 T HN 0.182 nan 8.240 nan 0.000 0.504 539 V N 2.447 122.356 119.914 -0.008 0.000 2.540 539 V HA 0.509 4.626 4.120 -0.004 0.000 0.302 539 V C -2.348 173.745 176.094 -0.002 0.000 1.035 539 V CA -2.251 60.043 62.300 -0.011 0.000 0.873 539 V CB 1.579 33.401 31.823 -0.001 0.000 0.992 539 V HN 0.839 nan 8.190 nan 0.000 0.428 540 P HA 0.034 nan 4.420 nan 0.000 0.260 540 P C 0.914 178.218 177.300 0.007 0.000 1.172 540 P CA 1.356 64.454 63.100 -0.003 0.000 0.760 540 P CB 0.271 31.966 31.700 -0.009 0.000 0.773 541 G N 2.064 110.871 108.800 0.010 0.000 2.198 541 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.260 541 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.260 541 G C -0.121 174.793 174.900 0.023 0.000 1.025 541 G CA -0.073 45.037 45.100 0.016 0.000 0.769 541 G HN 0.648 nan 8.290 nan 0.000 0.507 542 Q N -0.505 119.310 119.800 0.026 0.000 2.331 542 Q HA 0.330 4.667 4.340 -0.004 0.000 0.272 542 Q C -0.746 175.276 176.000 0.037 0.000 1.062 542 Q CA -1.002 54.821 55.803 0.034 0.000 0.806 542 Q CB 1.232 29.994 28.738 0.040 0.000 1.312 542 Q HN 0.240 nan 8.270 nan 0.000 0.431 543 N N 1.179 119.904 118.700 0.042 0.000 2.488 543 N HA 0.216 4.953 4.740 -0.004 0.000 0.274 543 N C -1.008 174.532 175.510 0.051 0.000 1.111 543 N CA 0.057 53.135 53.050 0.047 0.000 0.974 543 N CB 1.363 39.879 38.487 0.049 0.000 1.089 543 N HN 0.200 nan 8.380 nan 0.000 0.465 544 V N 1.555 121.500 119.914 0.052 0.000 2.378 544 V HA 0.435 4.553 4.120 -0.004 0.000 0.288 544 V C 0.335 176.465 176.094 0.059 0.000 1.016 544 V CA -1.139 61.192 62.300 0.051 0.000 0.840 544 V CB 1.189 33.036 31.823 0.039 0.000 0.994 544 V HN 0.732 nan 8.190 nan 0.000 0.431 545 A N 6.714 129.569 122.820 0.059 0.000 2.450 545 A HA 0.743 5.060 4.320 -0.004 0.000 0.255 545 A C -0.518 177.100 177.584 0.057 0.000 1.096 545 A CA 0.099 52.177 52.037 0.068 0.000 0.778 545 A CB 0.103 19.140 19.000 0.063 0.000 1.031 545 A HN 0.809 nan 8.150 nan 0.000 0.494 546 L N 1.490 122.760 121.223 0.078 0.000 2.393 546 L HA 0.708 5.045 4.340 -0.004 0.000 0.260 546 L C -0.469 176.437 176.870 0.059 0.000 1.002 546 L CA -0.902 53.971 54.840 0.055 0.000 0.818 546 L CB 2.639 44.730 42.059 0.052 0.000 1.369 546 L HN 0.718 nan 8.230 nan 0.000 0.412 547 K N 1.021 121.438 120.400 0.028 0.000 2.550 547 K HA 0.520 4.838 4.320 -0.004 0.000 0.252 547 K C -1.045 175.568 176.600 0.022 0.000 0.943 547 K CA -0.374 55.911 56.287 -0.003 0.000 0.806 547 K CB 1.961 34.481 32.500 0.033 0.000 1.289 547 K HN 0.610 nan 8.250 nan 0.000 0.435 548 S N 1.043 116.735 115.700 -0.014 0.000 2.690 548 S HA 0.922 5.389 4.470 -0.004 0.000 0.291 548 S C 0.010 174.607 174.600 -0.005 0.000 1.138 548 S CA -0.563 57.645 58.200 0.013 0.000 1.013 548 S CB 1.753 64.949 63.200 -0.008 0.000 1.053 548 S HN 0.729 nan 8.310 nan 0.000 0.539 549 G N -0.104 108.698 108.800 0.004 0.000 2.731 549 G HA2 0.561 4.519 3.960 -0.004 0.000 0.298 549 G HA3 0.561 4.519 3.960 -0.004 0.000 0.298 549 G C -1.329 173.490 174.900 -0.135 0.000 1.424 549 G CA -0.709 44.372 45.100 -0.031 0.000 1.029 549 G HN 0.713 nan 8.290 nan 0.000 0.518 550 T N 1.172 115.582 114.554 -0.240 0.000 3.141 550 T HA 0.617 4.965 4.350 -0.004 0.000 0.377 550 T C 0.280 174.796 174.700 -0.307 0.000 1.258 550 T CA -0.120 61.682 62.100 -0.496 0.000 1.263 550 T CB 0.985 69.464 68.868 -0.649 0.000 1.066 550 T HN 0.990 nan 8.240 nan 0.000 0.546 551 A N 2.885 125.599 122.820 -0.177 0.000 2.304 551 A HA 0.652 4.969 4.320 -0.004 0.000 0.301 551 A C 0.193 177.807 177.584 0.050 0.000 1.132 551 A CA -0.685 51.335 52.037 -0.029 0.000 0.819 551 A CB 0.649 19.665 19.000 0.028 0.000 1.094 551 A HN 0.697 nan 8.150 nan 0.000 0.492 552 Q N 0.276 120.054 119.800 -0.037 0.000 2.259 552 Q HA 0.482 4.819 4.340 -0.004 0.000 0.246 552 Q C -1.015 174.986 176.000 0.003 0.000 0.920 552 Q CA -0.025 55.694 55.803 -0.140 0.000 0.895 552 Q CB 1.433 29.883 28.738 -0.479 0.000 1.220 552 Q HN 0.662 nan 8.270 nan 0.000 0.439 553 I N 1.435 122.040 120.570 0.058 0.000 2.359 553 I HA 0.324 4.492 4.170 -0.004 0.000 0.294 553 I C 0.027 176.301 176.117 0.262 0.000 0.987 553 I CA -0.699 60.686 61.300 0.141 0.000 1.225 553 I CB 1.618 39.634 38.000 0.027 0.000 1.366 553 I HN 0.582 nan 8.210 nan 0.000 0.466 554 A N 3.994 126.930 122.820 0.193 0.000 2.520 554 A HA 0.056 4.374 4.320 -0.004 0.000 0.245 554 A C -0.084 177.478 177.584 -0.036 0.000 1.072 554 A CA -0.043 51.979 52.037 -0.026 0.000 0.761 554 A CB -0.048 18.890 19.000 -0.103 0.000 1.004 554 A HN 0.721 nan 8.150 nan 0.000 0.499 555 D N 2.386 122.736 120.400 -0.083 0.000 2.422 555 D HA 0.143 4.781 4.640 -0.004 0.000 0.227 555 D C 1.013 177.273 176.300 -0.066 0.000 1.190 555 D CA -0.187 53.782 54.000 -0.052 0.000 0.905 555 D CB 0.452 41.229 40.800 -0.039 0.000 1.034 555 D HN 0.499 nan 8.370 nan 0.000 0.507 556 E N 3.025 123.198 120.200 -0.045 0.000 2.160 556 E HA -0.230 4.118 4.350 -0.004 0.000 0.195 556 E C 1.444 178.021 176.600 -0.038 0.000 0.991 556 E CA 0.830 57.205 56.400 -0.042 0.000 0.810 556 E CB 0.126 29.812 29.700 -0.024 0.000 0.742 556 E HN 0.573 nan 8.360 nan 0.000 0.466 557 K N 0.583 120.964 120.400 -0.031 0.000 2.062 557 K HA -0.091 4.226 4.320 -0.004 0.000 0.205 557 K C 1.307 177.890 176.600 -0.028 0.000 1.051 557 K CA 1.421 57.694 56.287 -0.024 0.000 0.941 557 K CB 0.154 32.643 32.500 -0.017 0.000 0.719 557 K HN -0.033 nan 8.250 nan 0.000 0.440 558 N N -0.843 117.837 118.700 -0.035 0.000 2.368 558 N HA 0.161 4.898 4.740 -0.004 0.000 0.178 558 N C -0.273 175.209 175.510 -0.047 0.000 1.076 558 N CA 0.708 53.738 53.050 -0.033 0.000 0.889 558 N CB 1.406 39.878 38.487 -0.025 0.000 1.040 558 N HN 0.370 nan 8.380 nan 0.000 0.463 559 G N -0.805 107.951 108.800 -0.074 0.000 2.730 559 G HA2 0.335 4.293 3.960 -0.004 0.000 0.686 559 G HA3 0.335 4.293 3.960 -0.004 0.000 0.686 559 G C 0.394 175.207 174.900 -0.146 0.000 1.343 559 G CA -0.385 44.650 45.100 -0.108 0.000 0.826 559 G HN 0.809 nan 8.290 nan 0.000 0.582 560 G N -0.308 108.344 108.800 -0.245 0.000 2.527 560 G HA2 0.164 4.121 3.960 -0.004 0.000 0.268 560 G HA3 0.164 4.121 3.960 -0.004 0.000 0.268 560 G C -0.048 174.509 174.900 -0.571 0.000 1.175 560 G CA 1.154 46.050 45.100 -0.340 0.000 0.962 560 G HN 2.054 nan 8.290 nan 0.000 0.560 561 Y N -0.842 119.455 120.300 -0.005 0.000 2.553 561 Y HA 0.660 5.208 4.550 -0.004 0.000 0.347 561 Y C 0.789 176.661 175.900 -0.047 0.000 1.019 561 Y CA -0.978 57.107 58.100 -0.024 0.000 1.032 561 Y CB 1.502 39.954 38.460 -0.014 0.000 1.284 561 Y HN 0.611 nan 8.280 nan 0.000 0.466 562 L N 2.242 123.523 121.223 0.097 0.000 2.483 562 L HA 0.139 4.477 4.340 -0.004 0.000 0.276 562 L C 0.850 177.687 176.870 -0.055 0.000 1.213 562 L CA -0.107 54.728 54.840 -0.007 0.000 0.843 562 L CB 0.448 42.476 42.059 -0.052 0.000 1.107 562 L HN 0.699 nan 8.230 nan 0.000 0.487 563 V N -0.925 118.958 119.914 -0.051 0.000 3.276 563 V HA 0.334 4.452 4.120 -0.004 0.000 0.319 563 V C 0.853 176.917 176.094 -0.051 0.000 1.427 563 V CA -0.106 62.169 62.300 -0.041 0.000 1.102 563 V CB -0.216 31.612 31.823 0.008 0.000 1.020 563 V HN 0.746 nan 8.190 nan 0.000 0.456 564 G N 0.180 108.927 108.800 -0.087 0.000 2.594 564 G HA2 0.368 4.325 3.960 -0.004 0.000 0.243 564 G HA3 0.368 4.325 3.960 -0.004 0.000 0.243 564 G C 0.662 175.543 174.900 -0.033 0.000 1.229 564 G CA -0.365 44.703 45.100 -0.054 0.000 0.843 564 G HN 0.292 nan 8.290 nan 0.000 0.578 565 L N 0.513 121.769 121.223 0.055 0.000 2.131 565 L HA -0.070 4.267 4.340 -0.004 0.000 0.210 565 L C 2.855 179.882 176.870 0.262 0.000 1.092 565 L CA 1.829 56.766 54.840 0.163 0.000 0.759 565 L CB -0.410 41.725 42.059 0.126 0.000 0.903 565 L HN 0.744 nan 8.230 nan 0.000 0.435 566 T N -6.038 108.602 114.554 0.145 0.000 3.054 566 T HA 0.075 4.422 4.350 -0.004 0.000 0.255 566 T C 0.532 175.283 174.700 0.086 0.000 1.035 566 T CA -0.390 61.837 62.100 0.212 0.000 0.941 566 T CB -0.132 68.803 68.868 0.112 0.000 1.026 566 T HN -0.024 nan 8.240 nan 0.000 0.533 567 D N 2.437 122.721 120.400 -0.194 0.000 2.597 567 D HA 0.253 4.891 4.640 -0.004 0.000 0.228 567 D C -1.081 174.786 176.300 -0.722 0.000 1.120 567 D CA 0.311 54.096 54.000 -0.360 0.000 1.083 567 D CB -0.544 40.063 40.800 -0.322 0.000 1.116 567 D HN 0.507 nan 8.370 nan 0.000 0.487 568 Y N -0.610 119.601 120.300 -0.149 0.000 2.544 568 Y HA 0.392 4.939 4.550 -0.004 0.000 0.342 568 Y C 0.208 175.908 175.900 -0.333 0.000 1.062 568 Y CA -1.025 56.862 58.100 -0.355 0.000 1.023 568 Y CB 1.411 39.407 38.460 -0.774 0.000 1.308 568 Y HN -0.069 nan 8.280 nan 0.000 0.457 569 I N 3.677 124.159 120.570 -0.146 0.000 2.301 569 I HA 0.221 4.388 4.170 -0.004 0.000 0.292 569 I C -0.962 174.987 176.117 -0.279 0.000 1.046 569 I CA -0.212 61.005 61.300 -0.138 0.000 1.282 569 I CB 0.204 38.163 38.000 -0.069 0.000 1.409 569 I HN 0.378 nan 8.210 nan 0.000 0.484 570 F N 4.991 124.790 119.950 -0.252 0.000 2.410 570 F HA 0.388 4.913 4.527 -0.004 0.000 0.348 570 F C 0.795 176.412 175.800 -0.305 0.000 1.106 570 F CA -0.054 57.685 58.000 -0.435 0.000 1.163 570 F CB 1.365 39.721 39.000 -1.072 0.000 1.129 570 F HN 0.452 nan 8.300 nan 0.000 0.516 571 S N 1.872 117.559 115.700 -0.021 0.000 2.579 571 S HA 0.954 5.421 4.470 -0.004 0.000 0.272 571 S C -1.232 173.424 174.600 0.094 0.000 1.141 571 S CA -0.814 57.390 58.200 0.006 0.000 0.843 571 S CB 1.876 65.083 63.200 0.012 0.000 1.122 571 S HN 1.018 nan 8.310 nan 0.000 0.468 572 A N 0.617 123.502 122.820 0.107 0.000 2.549 572 A HA 0.858 5.176 4.320 -0.004 0.000 0.297 572 A C -1.242 176.455 177.584 0.187 0.000 1.061 572 A CA -0.769 51.354 52.037 0.143 0.000 0.690 572 A CB 1.730 20.807 19.000 0.130 0.000 1.287 572 A HN 1.770 nan 8.150 nan 0.000 0.402 573 V N 1.950 121.936 119.914 0.120 0.000 2.604 573 V HA 0.836 4.953 4.120 -0.004 0.000 0.305 573 V C -0.201 175.859 176.094 -0.057 0.000 1.043 573 V CA 0.291 62.574 62.300 -0.028 0.000 0.888 573 V CB 1.952 33.489 31.823 -0.477 0.000 0.995 573 V HN 1.656 nan 8.190 nan 0.000 0.429 574 S N 6.981 122.655 115.700 -0.043 0.000 2.526 574 S HA 0.827 5.295 4.470 -0.004 0.000 0.293 574 S C -0.904 173.689 174.600 -0.011 0.000 1.092 574 S CA -0.859 57.335 58.200 -0.010 0.000 0.980 574 S CB 1.801 65.016 63.200 0.024 0.000 1.048 574 S HN 0.715 nan 8.310 nan 0.000 0.483 575 M N 3.134 122.741 119.600 0.013 0.000 2.151 575 M HA 0.454 4.931 4.480 -0.004 0.000 0.290 575 M C -0.901 175.441 176.300 0.070 0.000 0.965 575 M CA -0.390 54.935 55.300 0.041 0.000 0.930 575 M CB 2.308 34.921 32.600 0.021 0.000 1.560 575 M HN 0.908 nan 8.290 nan 0.000 0.438 576 S N 2.722 118.490 115.700 0.113 0.000 2.547 576 S HA 0.802 5.270 4.470 -0.004 0.000 0.281 576 S C -3.082 171.612 174.600 0.158 0.000 1.118 576 S CA -1.515 56.759 58.200 0.123 0.000 0.947 576 S CB 2.071 65.344 63.200 0.120 0.000 1.053 576 S HN 0.380 nan 8.310 nan 0.000 0.482 577 P HA 0.269 nan 4.420 nan 0.000 0.275 577 P C 0.849 178.184 177.300 0.057 0.000 1.228 577 P CA -0.333 62.812 63.100 0.075 0.000 0.786 577 P CB 0.832 32.569 31.700 0.062 0.000 0.927 578 A N 2.879 125.732 122.820 0.054 0.000 1.978 578 A HA -0.235 4.083 4.320 -0.004 0.000 0.220 578 A C 1.968 179.577 177.584 0.042 0.000 1.170 578 A CA 1.843 53.910 52.037 0.050 0.000 0.636 578 A CB -1.071 17.961 19.000 0.054 0.000 0.810 578 A HN 0.525 nan 8.150 nan 0.000 0.448 579 E N -0.455 119.767 120.200 0.037 0.000 2.047 579 E HA -0.057 4.290 4.350 -0.004 0.000 0.191 579 E C 0.599 177.214 176.600 0.024 0.000 0.987 579 E CA 1.232 57.650 56.400 0.030 0.000 0.799 579 E CB 0.035 29.752 29.700 0.028 0.000 0.752 579 E HN 0.513 nan 8.360 nan 0.000 0.449 580 N N -0.170 118.543 118.700 0.021 0.000 2.685 580 N HA 0.199 4.936 4.740 -0.004 0.000 0.252 580 N C -2.979 172.531 175.510 0.001 0.000 1.261 580 N CA -1.960 51.095 53.050 0.009 0.000 0.768 580 N CB 0.992 39.480 38.487 0.003 0.000 1.304 580 N HN -0.212 nan 8.380 nan 0.000 0.536 581 P HA 0.240 nan 4.420 nan 0.000 0.271 581 P C -0.079 177.177 177.300 -0.073 0.000 1.216 581 P CA -0.015 63.086 63.100 0.000 0.000 0.771 581 P CB 1.111 32.825 31.700 0.023 0.000 0.864 582 D N 1.395 121.702 120.400 -0.154 0.000 2.380 582 D HA 0.113 4.750 4.640 -0.004 0.000 0.212 582 D C 0.030 175.903 176.300 -0.711 0.000 1.021 582 D CA 1.038 54.742 54.000 -0.492 0.000 0.884 582 D CB 0.177 40.529 40.800 -0.746 0.000 1.001 582 D HN 0.296 nan 8.370 nan 0.000 0.506 583 F N 0.497 120.467 119.950 0.033 0.000 2.556 583 F HA 0.474 4.998 4.527 -0.004 0.000 0.314 583 F C -0.192 175.629 175.800 0.035 0.000 1.106 583 F CA -0.925 57.097 58.000 0.038 0.000 0.911 583 F CB 1.935 40.953 39.000 0.030 0.000 1.190 583 F HN -0.375 nan 8.300 nan 0.000 0.448 584 I N 4.103 124.811 120.570 0.230 0.000 2.433 584 I HA 0.472 4.640 4.170 -0.004 0.000 0.292 584 I C -1.307 174.912 176.117 0.170 0.000 1.001 584 I CA -0.892 60.495 61.300 0.146 0.000 1.119 584 I CB 2.015 40.086 38.000 0.119 0.000 1.289 584 I HN 0.377 nan 8.210 nan 0.000 0.438 585 L N 7.356 128.656 121.223 0.128 0.000 2.346 585 L HA 0.534 4.872 4.340 -0.004 0.000 0.276 585 L C -1.667 175.336 176.870 0.221 0.000 1.006 585 L CA -0.447 54.491 54.840 0.163 0.000 0.817 585 L CB 1.497 43.622 42.059 0.109 0.000 1.272 585 L HN 0.451 nan 8.230 nan 0.000 0.421 586 Y N 4.866 125.240 120.300 0.124 0.000 2.326 586 Y HA 0.711 5.258 4.550 -0.004 0.000 0.329 586 Y C -1.420 174.582 175.900 0.170 0.000 0.973 586 Y CA -1.006 57.185 58.100 0.153 0.000 1.162 586 Y CB 1.621 40.236 38.460 0.258 0.000 1.147 586 Y HN 0.356 nan 8.280 nan 0.000 0.456 587 V N 5.150 124.974 119.914 -0.150 0.000 2.604 587 V HA 0.681 4.799 4.120 -0.004 0.000 0.305 587 V C -0.431 175.469 176.094 -0.323 0.000 1.043 587 V CA -0.606 61.607 62.300 -0.145 0.000 0.888 587 V CB 1.938 33.794 31.823 0.056 0.000 0.995 587 V HN 0.824 nan 8.190 nan 0.000 0.429 588 T N 0.980 115.360 114.554 -0.290 0.000 2.893 588 T HA 0.827 5.175 4.350 -0.004 0.000 0.293 588 T C -1.064 173.549 174.700 -0.145 0.000 1.027 588 T CA -0.746 61.198 62.100 -0.260 0.000 0.988 588 T CB 1.819 70.458 68.868 -0.381 0.000 1.043 588 T HN 0.380 nan 8.240 nan 0.000 0.461 589 V N 2.819 122.675 119.914 -0.096 0.000 2.524 589 V HA 0.479 4.596 4.120 -0.004 0.000 0.297 589 V C -0.387 175.698 176.094 -0.014 0.000 1.035 589 V CA -0.803 61.454 62.300 -0.073 0.000 0.867 589 V CB 1.603 33.387 31.823 -0.065 0.000 1.004 589 V HN 1.046 nan 8.190 nan 0.000 0.426 590 Q N 3.112 122.902 119.800 -0.016 0.000 2.257 590 Q HA 0.445 4.782 4.340 -0.004 0.000 0.255 590 Q C -0.217 175.801 176.000 0.030 0.000 0.920 590 Q CA -0.404 55.413 55.803 0.023 0.000 0.927 590 Q CB 0.953 29.721 28.738 0.050 0.000 1.229 590 Q HN 0.744 nan 8.270 nan 0.000 0.433 591 Q N 1.785 121.630 119.800 0.075 0.000 2.431 591 Q HA -0.189 4.148 4.340 -0.004 0.000 0.344 591 Q C -2.275 173.728 176.000 0.004 0.000 1.384 591 Q CA 0.224 56.060 55.803 0.056 0.000 0.984 591 Q CB -1.152 27.584 28.738 -0.003 0.000 1.204 591 Q HN 0.507 nan 8.270 nan 0.000 0.392 592 P HA 0.028 nan 4.420 nan 0.000 0.279 592 P C 0.012 177.227 177.300 -0.141 0.000 1.252 592 P CA -0.100 62.941 63.100 -0.097 0.000 0.811 592 P CB 0.907 32.535 31.700 -0.120 0.000 1.035 593 E N -0.095 119.936 120.200 -0.283 0.000 2.158 593 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 593 E C 0.102 176.275 176.600 -0.712 0.000 0.982 593 E CA 0.935 57.013 56.400 -0.537 0.000 0.823 593 E CB 0.022 29.271 29.700 -0.751 0.000 0.766 593 E HN 0.557 nan 8.360 nan 0.000 0.468 594 H N -1.122 117.901 119.070 -0.078 0.000 2.712 594 H HA 0.075 4.628 4.556 -0.004 0.000 0.226 594 H C -1.374 173.869 175.328 -0.142 0.000 1.422 594 H CA -0.487 55.506 56.048 -0.090 0.000 1.270 594 H CB -0.788 28.925 29.762 -0.082 0.000 1.891 594 H HN 0.095 nan 8.280 nan 0.000 0.518 595 Y N 2.877 123.008 120.300 -0.281 0.000 2.425 595 Y HA 0.248 4.796 4.550 -0.004 0.000 0.331 595 Y C 0.395 176.122 175.900 -0.287 0.000 1.157 595 Y CA 0.083 57.929 58.100 -0.422 0.000 1.372 595 Y CB 0.725 38.595 38.460 -0.983 0.000 1.253 595 Y HN 0.366 nan 8.280 nan 0.000 0.536 596 S N 3.050 118.278 115.700 -0.786 0.000 2.546 596 S HA 0.481 4.949 4.470 -0.004 0.000 0.274 596 S C 0.542 174.778 174.600 -0.606 0.000 1.121 596 S CA -0.387 57.523 58.200 -0.483 0.000 0.887 596 S CB 1.345 64.406 63.200 -0.230 0.000 1.094 596 S HN 0.976 nan 8.310 nan 0.000 0.474 597 G N 1.780 110.415 108.800 -0.275 0.000 2.422 597 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.218 597 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.218 597 G C 1.132 175.940 174.900 -0.153 0.000 1.146 597 G CA 0.817 45.827 45.100 -0.151 0.000 0.769 597 G HN 0.755 nan 8.290 nan 0.000 0.547 598 I N 0.142 120.627 120.570 -0.143 0.000 2.127 598 I HA -0.266 3.901 4.170 -0.004 0.000 0.241 598 I C 3.005 179.042 176.117 -0.133 0.000 1.075 598 I CA 1.475 62.704 61.300 -0.119 0.000 1.334 598 I CB -0.253 37.690 38.000 -0.095 0.000 1.040 598 I HN 0.206 nan 8.210 nan 0.000 0.405 599 Q N -0.029 119.683 119.800 -0.146 0.000 2.224 599 Q HA -0.214 4.124 4.340 -0.004 0.000 0.203 599 Q C 2.186 178.054 176.000 -0.219 0.000 0.970 599 Q CA 1.126 56.871 55.803 -0.096 0.000 0.865 599 Q CB -0.129 28.613 28.738 0.007 0.000 0.922 599 Q HN 0.406 nan 8.270 nan 0.000 0.445 600 L N 0.074 121.130 121.223 -0.279 0.000 2.017 600 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 600 L C 2.025 178.742 176.870 -0.255 0.000 1.073 600 L CA 2.327 56.941 54.840 -0.378 0.000 0.745 600 L CB -0.972 41.016 42.059 -0.119 0.000 0.894 600 L HN 0.149 nan 8.230 nan 0.000 0.432 601 G N -1.227 107.474 108.800 -0.165 0.000 2.418 601 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.217 601 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.217 601 G C 1.450 176.265 174.900 -0.143 0.000 1.158 601 G CA 0.774 45.799 45.100 -0.126 0.000 0.771 601 G HN 0.542 nan 8.290 nan 0.000 0.545 602 E N -0.699 119.415 120.200 -0.144 0.000 2.209 602 E HA -0.102 4.245 4.350 -0.004 0.000 0.196 602 E C 1.898 178.404 176.600 -0.157 0.000 0.993 602 E CA 0.683 57.010 56.400 -0.122 0.000 0.819 602 E CB -0.148 29.502 29.700 -0.082 0.000 0.745 602 E HN 0.558 nan 8.360 nan 0.000 0.477 603 F N 0.577 120.267 119.950 -0.433 0.000 2.147 603 F HA 0.077 4.601 4.527 -0.004 0.000 0.291 603 F C 2.079 177.670 175.800 -0.348 0.000 1.093 603 F CA 1.256 58.953 58.000 -0.506 0.000 1.263 603 F CB -0.365 38.022 39.000 -1.023 0.000 1.036 603 F HN -0.065 nan 8.300 nan 0.000 0.481 604 A N 0.788 123.370 122.820 -0.397 0.000 1.872 604 A HA -0.106 4.212 4.320 -0.004 0.000 0.214 604 A C 2.001 179.414 177.584 -0.286 0.000 1.187 604 A CA 1.547 53.354 52.037 -0.384 0.000 0.614 604 A CB -0.989 17.944 19.000 -0.111 0.000 0.826 604 A HN 0.507 nan 8.150 nan 0.000 0.442 605 N N 0.489 119.076 118.700 -0.188 0.000 2.036 605 N HA -0.127 4.610 4.740 -0.004 0.000 0.195 605 N C -0.760 174.692 175.510 -0.097 0.000 1.037 605 N CA 1.973 54.950 53.050 -0.121 0.000 0.855 605 N CB -1.953 36.481 38.487 -0.089 0.000 1.033 605 N HN 0.306 nan 8.380 nan 0.000 0.423 606 P HA -0.051 nan 4.420 nan 0.000 0.218 606 P C 1.533 178.917 177.300 0.140 0.000 1.148 606 P CA 0.913 64.053 63.100 0.067 0.000 0.822 606 P CB -0.004 31.817 31.700 0.202 0.000 0.784 607 I N -1.581 118.988 120.570 -0.003 0.000 2.233 607 I HA -0.184 3.983 4.170 -0.004 0.000 0.243 607 I C 2.248 178.278 176.117 -0.144 0.000 1.093 607 I CA 1.229 62.508 61.300 -0.035 0.000 1.380 607 I CB -0.677 37.150 38.000 -0.289 0.000 1.067 607 I HN -0.133 nan 8.210 nan 0.000 0.413 608 L N 0.407 121.518 121.223 -0.186 0.000 2.201 608 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 608 L C 2.562 179.309 176.870 -0.205 0.000 1.105 608 L CA 1.181 55.883 54.840 -0.229 0.000 0.775 608 L CB -0.448 41.523 42.059 -0.148 0.000 0.913 608 L HN 0.329 nan 8.230 nan 0.000 0.440 609 E N 0.262 120.384 120.200 -0.130 0.000 2.072 609 E HA -0.232 4.116 4.350 -0.004 0.000 0.190 609 E C 2.297 178.825 176.600 -0.118 0.000 0.982 609 E CA 0.689 57.029 56.400 -0.099 0.000 0.803 609 E CB 0.196 29.855 29.700 -0.069 0.000 0.755 609 E HN 0.188 nan 8.360 nan 0.000 0.453 610 R N 0.440 120.861 120.500 -0.132 0.000 2.080 610 R HA -0.113 4.224 4.340 -0.004 0.000 0.236 610 R C 2.204 178.408 176.300 -0.160 0.000 1.137 610 R CA 1.751 57.760 56.100 -0.152 0.000 0.943 610 R CB -0.580 29.617 30.300 -0.173 0.000 0.846 610 R HN 0.251 nan 8.270 nan 0.000 0.431 611 A N -0.951 121.712 122.820 -0.261 0.000 1.908 611 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 611 A C 2.233 179.626 177.584 -0.319 0.000 1.181 611 A CA 2.031 53.810 52.037 -0.431 0.000 0.627 611 A CB -0.911 17.521 19.000 -0.945 0.000 0.818 611 A HN 0.405 nan 8.150 nan 0.000 0.445 612 S N -0.720 114.830 115.700 -0.250 0.000 2.402 612 S HA 0.021 4.488 4.470 -0.004 0.000 0.229 612 S C 2.060 176.703 174.600 0.072 0.000 1.021 612 S CA 1.283 59.516 58.200 0.055 0.000 0.974 612 S CB -0.372 62.851 63.200 0.037 0.000 0.800 612 S HN 0.779 nan 8.310 nan 0.000 0.484 613 A N 0.501 123.320 122.820 -0.001 0.000 2.066 613 A HA 0.187 4.505 4.320 -0.004 0.000 0.218 613 A C 1.935 179.531 177.584 0.021 0.000 1.157 613 A CA 0.890 52.928 52.037 0.002 0.000 0.670 613 A CB -0.363 18.617 19.000 -0.034 0.000 0.804 613 A HN 0.603 nan 8.150 nan 0.000 0.453 614 M N -1.093 118.528 119.600 0.034 0.000 2.428 614 M HA 0.079 4.557 4.480 -0.004 0.000 0.239 614 M C 1.787 178.161 176.300 0.123 0.000 1.121 614 M CA 0.176 55.510 55.300 0.057 0.000 1.019 614 M CB 0.140 32.763 32.600 0.038 0.000 1.485 614 M HN 0.394 nan 8.290 nan 0.000 0.484 615 K N 1.331 121.837 120.400 0.177 0.000 2.001 615 K HA -0.227 4.090 4.320 -0.004 0.000 0.214 615 K C 0.982 177.638 176.600 0.092 0.000 1.050 615 K CA 2.087 58.493 56.287 0.199 0.000 0.934 615 K CB 0.002 32.609 32.500 0.180 0.000 0.718 615 K HN 0.289 nan 8.250 nan 0.000 0.443 616 D N -0.048 120.389 120.400 0.062 0.000 2.178 616 D HA -0.107 4.530 4.640 -0.004 0.000 0.202 616 D C 1.613 177.933 176.300 0.033 0.000 0.974 616 D CA 0.836 54.856 54.000 0.034 0.000 0.841 616 D CB -0.270 40.545 40.800 0.025 0.000 0.953 616 D HN 0.148 nan 8.370 nan 0.000 0.478 617 S N -0.604 115.121 115.700 0.041 0.000 2.803 617 S HA 0.077 4.544 4.470 -0.004 0.000 0.226 617 S C 0.832 175.459 174.600 0.045 0.000 0.962 617 S CA -0.055 58.166 58.200 0.035 0.000 0.968 617 S CB -0.407 62.811 63.200 0.030 0.000 0.786 617 S HN 0.085 nan 8.310 nan 0.000 0.527 618 L N 0.270 121.523 121.223 0.051 0.000 3.031 618 L HA 0.411 4.749 4.340 -0.004 0.000 0.225 618 L C 0.828 177.717 176.870 0.032 0.000 2.008 618 L CA -1.126 53.747 54.840 0.055 0.000 2.397 618 L CB -0.237 41.877 42.059 0.090 0.000 2.358 618 L HN 0.179 nan 8.230 nan 0.000 0.593 619 N N 0.000 118.717 118.700 0.028 0.000 1.763 619 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 619 N CA 0.000 53.054 53.050 0.006 0.000 0.885 619 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 619 N HN 0.000 nan 8.380 nan 0.000 0.667