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 2z2m_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 ADXXXXGYLV GLTDYIFSAV SMSPAENPDF ILYVTVQQPE HYSGIQLGEF DATA SEQUENCE ANPILERASA MKDSLNL 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 0.000 176.303 176.300 0.005 0.000 0.893 254 R CA 0.000 56.102 56.100 0.004 0.000 0.921 254 R CB 0.000 30.302 30.300 0.003 0.000 0.687 255 T N 2.906 117.464 114.554 0.007 0.000 2.738 255 T HA 0.277 4.625 4.350 -0.004 0.000 0.293 255 T C 0.167 174.873 174.700 0.009 0.000 0.913 255 T CA 0.067 62.172 62.100 0.009 0.000 1.103 255 T CB 0.424 69.298 68.868 0.011 0.000 0.880 255 T HN 0.183 nan 8.240 nan 0.000 0.526 256 M N 3.810 123.415 119.600 0.008 0.000 2.084 256 M HA 0.251 4.728 4.480 -0.004 0.000 0.351 256 M C 0.127 176.435 176.300 0.013 0.000 1.240 256 M CA -0.741 54.564 55.300 0.007 0.000 1.083 256 M CB 0.756 33.358 32.600 0.003 0.000 1.593 256 M HN 0.434 nan 8.290 nan 0.000 0.463 257 D N 2.115 122.526 120.400 0.018 0.000 2.368 257 D HA 0.250 4.888 4.640 -0.004 0.000 0.240 257 D C 0.638 176.955 176.300 0.028 0.000 1.169 257 D CA 0.475 54.491 54.000 0.027 0.000 0.906 257 D CB 0.863 41.686 40.800 0.037 0.000 1.187 257 D HN 0.733 nan 8.370 nan 0.000 0.435 258 G N 0.880 109.700 108.800 0.034 0.000 2.442 258 G HA2 0.170 4.128 3.960 -0.004 0.000 0.249 258 G HA3 0.170 4.128 3.960 -0.004 0.000 0.249 258 G C -0.061 174.870 174.900 0.053 0.000 1.263 258 G CA -0.448 44.674 45.100 0.037 0.000 0.846 258 G HN 0.269 nan 8.290 nan 0.000 0.555 259 K N 1.553 121.983 120.400 0.050 0.000 2.326 259 K HA 0.113 4.430 4.320 -0.004 0.000 0.275 259 K C -0.404 176.260 176.600 0.106 0.000 1.018 259 K CA -0.283 56.048 56.287 0.073 0.000 0.962 259 K CB 0.756 33.285 32.500 0.048 0.000 0.953 259 K HN 0.446 nan 8.250 nan 0.000 0.475 260 D N 1.435 121.941 120.400 0.177 0.000 2.304 260 D HA 0.150 4.787 4.640 -0.004 0.000 0.247 260 D C -0.507 175.900 176.300 0.178 0.000 1.089 260 D CA -0.239 53.855 54.000 0.156 0.000 0.910 260 D CB 1.468 42.387 40.800 0.198 0.000 1.199 260 D HN 0.007 nan 8.370 nan 0.000 0.426 261 V N 2.737 122.705 119.914 0.090 0.000 2.409 261 V HA 0.140 4.257 4.120 -0.004 0.000 0.291 261 V C -0.806 175.324 176.094 0.061 0.000 1.020 261 V CA -0.759 61.616 62.300 0.125 0.000 0.848 261 V CB 0.753 32.634 31.823 0.097 0.000 0.990 261 V HN 0.371 nan 8.190 nan 0.000 0.430 262 Y N 3.517 123.854 120.300 0.061 0.000 2.454 262 Y HA 0.380 4.927 4.550 -0.005 0.000 0.345 262 Y C 1.341 177.276 175.900 0.058 0.000 0.970 262 Y CA -0.482 57.650 58.100 0.052 0.000 1.204 262 Y CB 1.063 39.547 38.460 0.041 0.000 1.122 262 Y HN 0.793 nan 8.280 nan 0.000 0.514 263 T N -2.335 112.309 114.554 0.150 0.000 2.726 263 T HA 0.056 4.404 4.350 -0.004 0.000 0.294 263 T C 1.346 176.138 174.700 0.153 0.000 1.013 263 T CA 0.010 62.204 62.100 0.158 0.000 0.996 263 T CB 0.984 69.937 68.868 0.142 0.000 1.016 263 T HN 0.660 nan 8.240 nan 0.000 0.529 264 T N -1.462 113.184 114.554 0.154 0.000 3.100 264 T HA 0.190 4.537 4.350 -0.004 0.000 0.253 264 T C 0.987 175.767 174.700 0.134 0.000 1.118 264 T CA -0.447 61.736 62.100 0.137 0.000 1.058 264 T CB -0.340 68.610 68.868 0.138 0.000 0.953 264 T HN 0.528 nan 8.240 nan 0.000 0.515 265 I N 3.503 124.151 120.570 0.130 0.000 2.741 265 I HA 0.057 4.225 4.170 -0.004 0.000 0.288 265 I C 0.810 176.983 176.117 0.094 0.000 1.192 265 I CA 0.085 61.451 61.300 0.109 0.000 1.426 265 I CB -0.106 37.947 38.000 0.088 0.000 1.367 265 I HN 0.308 nan 8.210 nan 0.000 0.563 266 S N 4.727 120.482 115.700 0.092 0.000 2.404 266 S HA 0.187 4.654 4.470 -0.004 0.000 0.309 266 S C 1.300 175.938 174.600 0.063 0.000 1.076 266 S CA -0.226 58.020 58.200 0.078 0.000 1.095 266 S CB 0.717 63.967 63.200 0.083 0.000 0.972 266 S HN 0.702 nan 8.310 nan 0.000 0.484 267 S N 5.223 120.954 115.700 0.052 0.000 2.382 267 S HA -0.002 4.465 4.470 -0.004 0.000 0.228 267 S C -1.031 173.596 174.600 0.045 0.000 1.027 267 S CA 0.901 59.127 58.200 0.043 0.000 0.991 267 S CB -1.785 61.433 63.200 0.030 0.000 0.823 267 S HN 0.638 nan 8.310 nan 0.000 0.469 268 P HA 0.021 nan 4.420 nan 0.000 0.217 268 P C 1.491 178.832 177.300 0.068 0.000 1.150 268 P CA 0.830 63.947 63.100 0.029 0.000 0.832 268 P CB -0.147 31.554 31.700 0.001 0.000 0.787 269 L N -1.176 120.090 121.223 0.070 0.000 2.072 269 L HA -0.160 4.178 4.340 -0.004 0.000 0.205 269 L C 2.742 179.670 176.870 0.097 0.000 1.079 269 L CA 1.252 56.150 54.840 0.096 0.000 0.752 269 L CB -0.836 41.250 42.059 0.045 0.000 0.906 269 L HN -0.054 nan 8.230 nan 0.000 0.436 270 Q N 0.561 120.406 119.800 0.074 0.000 2.050 270 Q HA -0.198 4.139 4.340 -0.004 0.000 0.202 270 Q C 2.318 178.358 176.000 0.067 0.000 0.980 270 Q CA 2.521 58.362 55.803 0.062 0.000 0.840 270 Q CB -0.258 28.512 28.738 0.054 0.000 0.898 270 Q HN 0.525 nan 8.270 nan 0.000 0.424 271 S N -0.751 114.998 115.700 0.082 0.000 2.423 271 S HA -0.094 4.374 4.470 -0.004 0.000 0.231 271 S C 1.802 176.490 174.600 0.148 0.000 1.014 271 S CA 0.775 59.028 58.200 0.087 0.000 0.965 271 S CB -0.659 62.584 63.200 0.071 0.000 0.785 271 S HN 0.443 nan 8.310 nan 0.000 0.495 272 F N 2.342 122.278 119.950 -0.022 0.000 2.163 272 F HA 0.201 4.726 4.527 -0.004 0.000 0.297 272 F C 2.264 178.038 175.800 -0.044 0.000 1.094 272 F CA 1.082 59.057 58.000 -0.041 0.000 1.290 272 F CB -0.639 38.319 39.000 -0.070 0.000 1.017 272 F HN 0.252 nan 8.300 nan 0.000 0.483 273 M N 0.041 119.569 119.600 -0.121 0.000 2.108 273 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 273 M C 2.029 178.318 176.300 -0.019 0.000 1.066 273 M CA 1.848 57.042 55.300 -0.177 0.000 1.107 273 M CB -0.336 32.234 32.600 -0.050 0.000 1.356 273 M HN 0.036 nan 8.290 nan 0.000 0.406 274 E N 0.220 120.435 120.200 0.025 0.000 2.058 274 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 274 E C 2.062 178.694 176.600 0.055 0.000 0.997 274 E CA 2.238 58.668 56.400 0.050 0.000 0.801 274 E CB -0.829 28.895 29.700 0.039 0.000 0.746 274 E HN 0.741 nan 8.360 nan 0.000 0.450 275 T N -0.275 114.304 114.554 0.042 0.000 2.857 275 T HA -0.106 4.241 4.350 -0.004 0.000 0.266 275 T C 1.864 176.579 174.700 0.024 0.000 1.048 275 T CA 0.729 62.861 62.100 0.053 0.000 1.139 275 T CB -0.074 68.857 68.868 0.105 0.000 0.874 275 T HN -0.055 nan 8.240 nan 0.000 0.455 276 Q N 0.416 120.154 119.800 -0.103 0.000 2.084 276 Q HA -0.012 4.326 4.340 -0.004 0.000 0.202 276 Q C 2.332 178.516 176.000 0.307 0.000 0.978 276 Q CA 1.453 57.204 55.803 -0.088 0.000 0.844 276 Q CB -0.532 27.867 28.738 -0.565 0.000 0.898 276 Q HN 0.512 nan 8.270 nan 0.000 0.426 277 M N 1.433 121.265 119.600 0.386 0.000 2.117 277 M HA -0.139 4.338 4.480 -0.004 0.000 0.262 277 M C 0.956 177.359 176.300 0.171 0.000 1.065 277 M CA 1.635 57.136 55.300 0.335 0.000 1.114 277 M CB -0.407 32.336 32.600 0.238 0.000 1.361 277 M HN -0.025 nan 8.290 nan 0.000 0.408 278 D N 0.269 120.742 120.400 0.121 0.000 2.104 278 D HA -0.119 4.518 4.640 -0.004 0.000 0.194 278 D C 2.008 178.361 176.300 0.088 0.000 0.994 278 D CA 1.962 56.008 54.000 0.078 0.000 0.830 278 D CB -0.525 40.314 40.800 0.064 0.000 0.959 278 D HN 0.501 nan 8.370 nan 0.000 0.452 279 A N 0.405 123.295 122.820 0.117 0.000 1.877 279 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 279 A C 2.108 179.800 177.584 0.180 0.000 1.186 279 A CA 0.973 53.081 52.037 0.118 0.000 0.620 279 A CB -0.968 18.093 19.000 0.102 0.000 0.822 279 A HN 0.199 nan 8.150 nan 0.000 0.443 280 F N 0.703 120.666 119.950 0.022 0.000 2.065 280 F HA -0.224 4.300 4.527 -0.004 0.000 0.298 280 F C 2.474 178.231 175.800 -0.072 0.000 1.112 280 F CA 2.080 60.054 58.000 -0.043 0.000 1.212 280 F CB -0.916 37.980 39.000 -0.173 0.000 0.975 280 F HN 0.442 nan 8.300 nan 0.000 0.476 281 Q N -0.355 119.404 119.800 -0.068 0.000 2.170 281 Q HA -0.253 4.085 4.340 -0.004 0.000 0.203 281 Q C 2.143 178.089 176.000 -0.091 0.000 0.976 281 Q CA 1.748 57.446 55.803 -0.176 0.000 0.858 281 Q CB -0.178 28.485 28.738 -0.125 0.000 0.907 281 Q HN 0.454 nan 8.270 nan 0.000 0.433 282 E N 0.645 120.834 120.200 -0.018 0.000 2.077 282 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 282 E C 1.595 178.197 176.600 0.003 0.000 0.989 282 E CA 1.688 58.088 56.400 -0.001 0.000 0.800 282 E CB 0.141 29.853 29.700 0.020 0.000 0.746 282 E HN 0.273 nan 8.360 nan 0.000 0.452 283 K N -0.435 119.974 120.400 0.015 0.000 2.001 283 K HA -0.077 4.241 4.320 -0.004 0.000 0.208 283 K C 2.158 178.772 176.600 0.023 0.000 1.048 283 K CA 1.632 57.931 56.287 0.019 0.000 0.932 283 K CB -0.149 32.383 32.500 0.053 0.000 0.715 283 K HN 0.242 nan 8.250 nan 0.000 0.437 284 V N -2.015 117.870 119.914 -0.049 0.000 3.235 284 V HA 0.107 4.225 4.120 -0.004 0.000 0.259 284 V C 0.079 176.129 176.094 -0.074 0.000 1.133 284 V CA -0.046 62.214 62.300 -0.067 0.000 1.128 284 V CB -0.306 31.398 31.823 -0.198 0.000 0.757 284 V HN 0.206 nan 8.190 nan 0.000 0.469 285 K N 1.279 121.625 120.400 -0.091 0.000 3.257 285 K HA -0.143 4.175 4.320 -0.004 0.000 0.270 285 K C 0.615 177.131 176.600 -0.141 0.000 0.984 285 K CA 0.984 57.215 56.287 -0.094 0.000 0.739 285 K CB -2.015 30.461 32.500 -0.040 0.000 1.351 285 K HN 0.915 nan 8.250 nan 0.000 0.463 286 G N 0.794 109.478 108.800 -0.194 0.000 2.403 286 G HA2 0.119 4.076 3.960 -0.004 0.000 0.259 286 G HA3 0.119 4.076 3.960 -0.004 0.000 0.259 286 G C 1.069 175.822 174.900 -0.244 0.000 1.244 286 G CA -0.278 44.698 45.100 -0.207 0.000 0.849 286 G HN 0.276 nan 8.290 nan 0.000 0.532 287 K N 1.015 121.238 120.400 -0.294 0.000 2.026 287 K HA -0.057 4.260 4.320 -0.004 0.000 0.208 287 K C -0.377 175.750 176.600 -0.788 0.000 1.048 287 K CA 1.036 56.999 56.287 -0.541 0.000 0.929 287 K CB -0.088 32.064 32.500 -0.581 0.000 0.713 287 K HN 0.533 nan 8.250 nan 0.000 0.439 288 Y N -0.565 119.650 120.300 -0.142 0.000 2.442 288 Y HA 0.441 4.989 4.550 -0.003 0.000 0.344 288 Y C -0.464 175.327 175.900 -0.182 0.000 0.976 288 Y CA -0.875 57.127 58.100 -0.163 0.000 1.040 288 Y CB 1.942 40.307 38.460 -0.159 0.000 1.228 288 Y HN -0.117 nan 8.280 nan 0.000 0.451 289 M N 2.670 122.252 119.600 -0.029 0.000 2.433 289 M HA 0.614 5.092 4.480 -0.004 0.000 0.290 289 M C -1.001 175.240 176.300 -0.098 0.000 1.173 289 M CA -0.587 54.641 55.300 -0.120 0.000 0.905 289 M CB 3.032 35.506 32.600 -0.209 0.000 1.692 289 M HN 0.747 nan 8.290 nan 0.000 0.462 290 T N -0.345 114.141 114.554 -0.114 0.000 2.906 290 T HA 0.976 5.323 4.350 -0.004 0.000 0.295 290 T C -1.105 173.568 174.700 -0.045 0.000 1.061 290 T CA -0.876 61.181 62.100 -0.071 0.000 1.000 290 T CB 2.204 71.028 68.868 -0.074 0.000 1.103 290 T HN 0.862 nan 8.240 nan 0.000 0.486 291 A N 1.387 124.236 122.820 0.047 0.000 2.488 291 A HA 0.800 5.118 4.320 -0.004 0.000 0.298 291 A C -0.519 177.166 177.584 0.169 0.000 1.044 291 A CA -0.872 51.250 52.037 0.142 0.000 0.693 291 A CB 1.753 20.948 19.000 0.326 0.000 1.272 291 A HN 0.940 nan 8.150 nan 0.000 0.402 292 T N 2.036 116.712 114.554 0.203 0.000 2.928 292 T HA 0.515 4.862 4.350 -0.004 0.000 0.296 292 T C -1.237 173.591 174.700 0.214 0.000 1.000 292 T CA -0.268 61.960 62.100 0.214 0.000 0.989 292 T CB 1.188 70.208 68.868 0.253 0.000 1.005 292 T HN 0.716 nan 8.240 nan 0.000 0.442 293 L N 4.587 125.915 121.223 0.175 0.000 2.296 293 L HA 0.827 5.165 4.340 -0.004 0.000 0.286 293 L C -1.069 175.922 176.870 0.201 0.000 1.023 293 L CA -0.390 54.549 54.840 0.164 0.000 0.812 293 L CB 1.157 43.271 42.059 0.093 0.000 1.223 293 L HN 0.490 nan 8.230 nan 0.000 0.421 294 V N 3.268 123.320 119.914 0.230 0.000 2.823 294 V HA 0.472 4.589 4.120 -0.004 0.000 0.312 294 V C -0.169 176.070 176.094 0.242 0.000 1.072 294 V CA -0.732 61.701 62.300 0.222 0.000 0.937 294 V CB 2.188 34.129 31.823 0.197 0.000 1.013 294 V HN 0.811 nan 8.190 nan 0.000 0.430 295 S N 3.378 119.187 115.700 0.183 0.000 2.430 295 S HA 0.329 4.797 4.470 -0.004 0.000 0.282 295 S C 1.323 175.939 174.600 0.026 0.000 1.186 295 S CA 0.086 58.327 58.200 0.068 0.000 1.060 295 S CB 0.974 64.199 63.200 0.042 0.000 0.966 295 S HN 1.100 nan 8.310 nan 0.000 0.501 296 A N 5.451 128.259 122.820 -0.021 0.000 2.024 296 A HA -0.062 4.256 4.320 -0.004 0.000 0.220 296 A C 2.066 179.643 177.584 -0.012 0.000 1.164 296 A CA 1.437 53.475 52.037 0.002 0.000 0.643 296 A CB -0.310 18.682 19.000 -0.013 0.000 0.806 296 A HN 0.869 nan 8.150 nan 0.000 0.451 297 K N -1.449 118.920 120.400 -0.052 0.000 2.379 297 K HA 0.020 4.338 4.320 -0.004 0.000 0.194 297 K C 1.579 178.167 176.600 -0.019 0.000 1.031 297 K CA 1.177 57.439 56.287 -0.042 0.000 1.037 297 K CB 0.282 32.739 32.500 -0.072 0.000 0.824 297 K HN 0.689 nan 8.250 nan 0.000 0.516 298 T N -5.614 108.936 114.554 -0.006 0.000 2.980 298 T HA 0.220 4.567 4.350 -0.004 0.000 0.252 298 T C 1.377 176.095 174.700 0.029 0.000 0.962 298 T CA 0.424 62.529 62.100 0.009 0.000 0.932 298 T CB 0.956 69.830 68.868 0.009 0.000 1.188 298 T HN 0.141 nan 8.240 nan 0.000 0.500 299 G N 1.586 110.415 108.800 0.049 0.000 2.175 299 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.244 299 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.244 299 G C -0.263 174.700 174.900 0.105 0.000 0.982 299 G CA -0.014 45.131 45.100 0.075 0.000 0.641 299 G HN 0.678 nan 8.290 nan 0.000 0.527 300 E N 0.069 120.328 120.200 0.098 0.000 2.376 300 E HA 0.376 4.724 4.350 -0.004 0.000 0.266 300 E C 0.514 177.212 176.600 0.163 0.000 1.009 300 E CA -0.214 56.259 56.400 0.122 0.000 0.902 300 E CB 0.889 30.648 29.700 0.099 0.000 0.972 300 E HN 0.414 nan 8.360 nan 0.000 0.439 301 I N 4.899 125.588 120.570 0.198 0.000 2.363 301 I HA -0.057 4.110 4.170 -0.004 0.000 0.292 301 I C 1.016 177.243 176.117 0.184 0.000 1.075 301 I CA 0.141 61.568 61.300 0.212 0.000 1.333 301 I CB 0.351 38.507 38.000 0.261 0.000 1.415 301 I HN 0.509 nan 8.210 nan 0.000 0.502 302 L N 6.333 127.660 121.223 0.174 0.000 2.249 302 L HA 0.354 4.691 4.340 -0.004 0.000 0.207 302 L C 0.903 177.846 176.870 0.123 0.000 1.090 302 L CA 0.306 55.237 54.840 0.151 0.000 0.802 302 L CB -0.136 42.024 42.059 0.170 0.000 0.947 302 L HN 0.709 nan 8.230 nan 0.000 0.453 303 A N -1.241 121.653 122.820 0.124 0.000 2.589 303 A HA 0.674 4.991 4.320 -0.004 0.000 0.296 303 A C -0.837 176.818 177.584 0.119 0.000 1.062 303 A CA -0.295 51.804 52.037 0.102 0.000 0.686 303 A CB 1.869 20.912 19.000 0.071 0.000 1.282 303 A HN -0.147 nan 8.150 nan 0.000 0.404 304 T N 0.155 114.772 114.554 0.105 0.000 3.291 304 T HA 0.671 5.018 4.350 -0.004 0.000 0.344 304 T C -1.248 173.499 174.700 0.079 0.000 1.293 304 T CA 0.308 62.476 62.100 0.112 0.000 1.108 304 T CB 1.543 70.491 68.868 0.133 0.000 1.231 304 T HN 1.544 nan 8.240 nan 0.000 0.474 305 T N 2.925 117.525 114.554 0.077 0.000 2.889 305 T HA 0.722 5.070 4.350 -0.004 0.000 0.315 305 T C -1.970 172.746 174.700 0.026 0.000 1.291 305 T CA -0.551 61.575 62.100 0.044 0.000 1.028 305 T CB 1.797 70.700 68.868 0.058 0.000 1.235 305 T HN 0.923 nan 8.240 nan 0.000 0.491 306 Q N 2.288 122.087 119.800 -0.002 0.000 2.456 306 Q HA 0.795 5.132 4.340 -0.004 0.000 0.284 306 Q C -1.393 174.598 176.000 -0.016 0.000 1.061 306 Q CA -1.287 54.504 55.803 -0.020 0.000 0.799 306 Q CB 1.833 30.546 28.738 -0.041 0.000 1.445 306 Q HN 0.312 nan 8.270 nan 0.000 0.411 307 R N 1.058 121.542 120.500 -0.027 0.000 2.670 307 R HA 0.590 4.928 4.340 -0.004 0.000 0.289 307 R C -2.675 173.616 176.300 -0.015 0.000 0.965 307 R CA -2.221 53.862 56.100 -0.028 0.000 0.899 307 R CB 1.373 31.639 30.300 -0.056 0.000 1.173 307 R HN 0.592 nan 8.270 nan 0.000 0.456 308 P HA 0.191 nan 4.420 nan 0.000 0.274 308 P C -0.151 177.163 177.300 0.023 0.000 1.237 308 P CA -0.123 62.925 63.100 -0.087 0.000 0.793 308 P CB 0.822 32.400 31.700 -0.204 0.000 0.977 309 T N 0.258 114.950 114.554 0.230 0.000 2.724 309 T HA 0.833 5.180 4.350 -0.004 0.000 0.274 309 T C -1.484 173.543 174.700 0.544 0.000 0.984 309 T CA -0.629 61.683 62.100 0.354 0.000 1.024 309 T CB 0.378 69.283 68.868 0.060 0.000 1.320 309 T HN 0.306 nan 8.240 nan 0.000 0.555 310 F N -0.362 119.725 119.950 0.228 0.000 2.685 310 F HA 0.669 5.193 4.527 -0.005 0.000 0.315 310 F C -1.091 174.756 175.800 0.078 0.000 1.126 310 F CA -1.315 56.761 58.000 0.127 0.000 0.950 310 F CB 0.834 39.846 39.000 0.020 0.000 1.360 310 F HN 0.353 nan 8.300 nan 0.000 0.469 311 D N 1.310 121.837 120.400 0.211 0.000 2.347 311 D HA 0.392 5.030 4.640 -0.004 0.000 0.235 311 D C 0.934 177.368 176.300 0.224 0.000 1.149 311 D CA 0.176 54.240 54.000 0.106 0.000 0.850 311 D CB 1.871 42.731 40.800 0.100 0.000 1.061 311 D HN 0.842 nan 8.370 nan 0.000 0.487 312 A N 4.066 126.956 122.820 0.116 0.000 1.972 312 A HA -0.206 4.112 4.320 -0.004 0.000 0.219 312 A C 1.763 179.451 177.584 0.174 0.000 1.169 312 A CA 1.395 53.577 52.037 0.242 0.000 0.635 312 A CB -0.109 18.955 19.000 0.106 0.000 0.810 312 A HN 0.601 nan 8.150 nan 0.000 0.446 313 D N -0.584 119.879 120.400 0.106 0.000 2.084 313 D HA -0.114 4.523 4.640 -0.004 0.000 0.199 313 D C 2.280 178.625 176.300 0.076 0.000 0.981 313 D CA 2.434 56.479 54.000 0.075 0.000 0.841 313 D CB -0.227 40.603 40.800 0.051 0.000 0.997 313 D HN 0.454 nan 8.370 nan 0.000 0.454 314 T N -2.652 111.949 114.554 0.078 0.000 3.081 314 T HA 0.074 4.422 4.350 -0.004 0.000 0.255 314 T C 0.807 175.548 174.700 0.068 0.000 1.113 314 T CA 0.313 62.451 62.100 0.063 0.000 1.082 314 T CB 0.112 69.013 68.868 0.055 0.000 0.939 314 T HN 0.053 nan 8.240 nan 0.000 0.506 315 K N 0.443 120.909 120.400 0.110 0.000 3.446 315 K HA -0.157 4.160 4.320 -0.004 0.000 0.312 315 K C -0.018 176.633 176.600 0.085 0.000 1.329 315 K CA 0.875 57.219 56.287 0.096 0.000 0.935 315 K CB -2.119 30.386 32.500 0.008 0.000 1.281 315 K HN 0.797 nan 8.250 nan 0.000 0.457 316 E N 0.591 120.858 120.200 0.111 0.000 2.328 316 E HA 0.230 4.578 4.350 -0.004 0.000 0.265 316 E C 1.146 177.843 176.600 0.163 0.000 1.057 316 E CA 1.171 57.634 56.400 0.104 0.000 0.916 316 E CB 0.086 29.839 29.700 0.088 0.000 0.993 316 E HN 0.420 nan 8.360 nan 0.000 0.446 317 G N 4.571 113.457 108.800 0.143 0.000 2.480 317 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.193 317 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.193 317 G C 0.335 175.333 174.900 0.163 0.000 1.004 317 G CA -0.209 45.027 45.100 0.227 0.000 0.696 317 G HN 0.578 nan 8.290 nan 0.000 0.478 318 I N 3.919 124.446 120.570 -0.072 0.000 2.471 318 I HA 0.301 4.468 4.170 -0.004 0.000 0.294 318 I C 1.270 177.319 176.117 -0.113 0.000 1.123 318 I CA 0.780 61.869 61.300 -0.352 0.000 1.336 318 I CB 0.229 37.948 38.000 -0.468 0.000 1.430 318 I HN 0.355 nan 8.210 nan 0.000 0.533 319 T N 0.869 115.463 114.554 0.067 0.000 2.937 319 T HA 0.321 4.669 4.350 -0.004 0.000 0.283 319 T C 0.898 175.665 174.700 0.111 0.000 1.012 319 T CA -0.819 61.357 62.100 0.127 0.000 0.997 319 T CB 1.937 70.934 68.868 0.215 0.000 1.136 319 T HN 0.482 nan 8.240 nan 0.000 0.551 320 E N 0.598 120.844 120.200 0.076 0.000 2.150 320 E HA -0.110 4.237 4.350 -0.004 0.000 0.193 320 E C 0.945 177.610 176.600 0.108 0.000 0.985 320 E CA 1.247 57.680 56.400 0.055 0.000 0.814 320 E CB -0.037 29.678 29.700 0.026 0.000 0.752 320 E HN 0.791 nan 8.360 nan 0.000 0.466 321 D N -0.155 120.327 120.400 0.137 0.000 2.352 321 D HA -0.052 4.586 4.640 -0.004 0.000 0.236 321 D C 0.004 176.418 176.300 0.191 0.000 1.148 321 D CA -0.254 53.825 54.000 0.133 0.000 0.844 321 D CB -0.820 40.031 40.800 0.085 0.000 0.933 321 D HN -0.069 nan 8.370 nan 0.000 0.507 322 F N 0.915 120.928 119.950 0.106 0.000 2.418 322 F HA 0.242 4.766 4.527 -0.005 0.000 0.341 322 F C 0.295 176.213 175.800 0.198 0.000 1.120 322 F CA -0.565 57.541 58.000 0.176 0.000 1.232 322 F CB 1.150 40.276 39.000 0.211 0.000 1.175 322 F HN -0.237 nan 8.300 nan 0.000 0.569 323 V N 5.130 125.111 119.914 0.111 0.000 2.427 323 V HA 0.047 4.165 4.120 -0.004 0.000 0.286 323 V C -0.276 176.027 176.094 0.348 0.000 1.034 323 V CA -0.856 61.541 62.300 0.161 0.000 0.893 323 V CB 1.575 33.352 31.823 -0.077 0.000 0.982 323 V HN 0.845 nan 8.190 nan 0.000 0.452 324 W N 6.087 127.458 121.300 0.118 0.000 2.102 324 W HA 0.415 5.072 4.660 -0.005 0.000 0.357 324 W C -0.227 176.316 176.519 0.040 0.000 0.717 324 W CA -0.507 56.920 57.345 0.137 0.000 2.518 324 W CB 0.347 29.868 29.460 0.101 0.000 2.010 324 W HN 0.497 nan 8.180 nan 0.000 0.672 325 R N 1.406 121.851 120.500 -0.092 0.000 2.621 325 R HA 0.136 4.473 4.340 -0.004 0.000 0.284 325 R C -0.804 175.308 176.300 -0.314 0.000 0.998 325 R CA -0.692 55.277 56.100 -0.218 0.000 0.895 325 R CB 1.733 31.908 30.300 -0.210 0.000 1.195 325 R HN 0.081 nan 8.270 nan 0.000 0.450 326 D N 3.569 123.715 120.400 -0.423 0.000 2.352 326 D HA 0.105 4.742 4.640 -0.004 0.000 0.245 326 D C 1.252 177.266 176.300 -0.477 0.000 1.224 326 D CA -0.068 53.680 54.000 -0.420 0.000 0.879 326 D CB 0.747 41.292 40.800 -0.425 0.000 1.057 326 D HN 0.483 nan 8.370 nan 0.000 0.491 327 I N 3.702 124.093 120.570 -0.298 0.000 2.700 327 I HA -0.252 3.916 4.170 -0.004 0.000 0.261 327 I C 2.260 178.287 176.117 -0.151 0.000 1.219 327 I CA 0.238 61.386 61.300 -0.253 0.000 1.463 327 I CB -0.058 37.811 38.000 -0.218 0.000 1.092 327 I HN 0.412 nan 8.210 nan 0.000 0.452 328 L N 1.148 122.324 121.223 -0.079 0.000 2.079 328 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 328 L C 1.918 178.879 176.870 0.150 0.000 1.081 328 L CA 2.059 56.960 54.840 0.101 0.000 0.752 328 L CB -0.380 41.816 42.059 0.229 0.000 0.896 328 L HN 0.526 nan 8.230 nan 0.000 0.433 329 Y N -4.159 116.129 120.300 -0.020 0.000 2.729 329 Y HA 0.452 4.999 4.550 -0.005 0.000 0.266 329 Y C 0.807 176.628 175.900 -0.132 0.000 1.064 329 Y CA -0.635 57.449 58.100 -0.028 0.000 1.251 329 Y CB -0.603 37.897 38.460 0.067 0.000 1.379 329 Y HN 0.133 nan 8.280 nan 0.000 0.569 330 Q N 1.496 120.880 119.800 -0.694 0.000 2.233 330 Q HA 0.420 4.757 4.340 -0.004 0.000 0.340 330 Q C -0.658 174.622 176.000 -1.200 0.000 0.899 330 Q CA -0.348 54.750 55.803 -1.174 0.000 1.139 330 Q CB 1.224 29.404 28.738 -0.931 0.000 1.273 330 Q HN 0.233 nan 8.270 nan 0.000 0.431 331 S N 0.651 115.962 115.700 -0.647 0.000 2.649 331 S HA 0.354 4.821 4.470 -0.004 0.000 0.274 331 S C -1.555 173.156 174.600 0.186 0.000 1.176 331 S CA -0.748 57.344 58.200 -0.179 0.000 0.988 331 S CB 0.649 63.777 63.200 -0.121 0.000 1.071 331 S HN 0.237 nan 8.310 nan 0.000 0.478 332 N N 4.055 122.942 118.700 0.312 0.000 2.434 332 N HA 0.516 5.253 4.740 -0.004 0.000 0.272 332 N C -0.899 174.760 175.510 0.249 0.000 1.040 332 N CA -0.026 53.171 53.050 0.245 0.000 0.956 332 N CB 0.970 39.583 38.487 0.210 0.000 1.108 332 N HN 0.726 nan 8.380 nan 0.000 0.481 333 Y N -1.658 118.677 120.300 0.058 0.000 2.625 333 Y HA 0.468 5.016 4.550 -0.003 0.000 0.338 333 Y C -0.487 175.436 175.900 0.037 0.000 1.123 333 Y CA -1.286 56.841 58.100 0.044 0.000 1.046 333 Y CB 0.834 39.316 38.460 0.036 0.000 1.299 333 Y HN 0.215 nan 8.280 nan 0.000 0.464 334 E N 4.039 124.313 120.200 0.123 0.000 2.257 334 E HA 0.132 4.480 4.350 -0.004 0.000 0.278 334 E C -1.800 174.865 176.600 0.109 0.000 1.049 334 E CA -1.767 54.655 56.400 0.037 0.000 0.876 334 E CB 1.064 30.827 29.700 0.106 0.000 1.035 334 E HN 0.514 nan 8.360 nan 0.000 0.419 335 P HA -0.119 nan 4.420 nan 0.000 0.221 335 P C 0.855 178.264 177.300 0.182 0.000 1.150 335 P CA 1.164 64.326 63.100 0.103 0.000 0.800 335 P CB 0.286 31.938 31.700 -0.080 0.000 0.787 336 G N 0.141 109.006 108.800 0.108 0.000 2.539 336 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.256 336 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.256 336 G C 1.070 176.049 174.900 0.132 0.000 1.233 336 G CA 0.324 45.496 45.100 0.121 0.000 0.936 336 G HN 0.174 nan 8.290 nan 0.000 0.571 337 S N 0.673 116.447 115.700 0.123 0.000 2.474 337 S HA -0.051 4.417 4.470 -0.004 0.000 0.235 337 S C 2.567 177.240 174.600 0.122 0.000 0.997 337 S CA 2.341 60.606 58.200 0.108 0.000 0.949 337 S CB -0.521 62.700 63.200 0.034 0.000 0.766 337 S HN 1.500 nan 8.310 nan 0.000 0.517 338 T N -0.034 114.628 114.554 0.181 0.000 2.929 338 T HA -0.044 4.304 4.350 -0.004 0.000 0.271 338 T C 1.575 176.426 174.700 0.251 0.000 1.085 338 T CA 1.006 63.269 62.100 0.272 0.000 1.125 338 T CB -0.428 68.714 68.868 0.457 0.000 0.874 338 T HN 0.286 nan 8.240 nan 0.000 0.494 339 M N 1.300 120.982 119.600 0.137 0.000 2.374 339 M HA 0.144 4.621 4.480 -0.004 0.000 0.264 339 M C 1.854 178.218 176.300 0.106 0.000 1.067 339 M CA 1.211 56.539 55.300 0.046 0.000 1.103 339 M CB -0.530 32.041 32.600 -0.048 0.000 1.402 339 M HN 0.109 nan 8.290 nan 0.000 0.444 340 K N -0.928 119.570 120.400 0.164 0.000 2.280 340 K HA -0.087 4.230 4.320 -0.004 0.000 0.202 340 K C 1.754 178.560 176.600 0.343 0.000 1.047 340 K CA 1.216 57.641 56.287 0.230 0.000 0.942 340 K CB -0.360 32.288 32.500 0.246 0.000 0.739 340 K HN 0.260 nan 8.250 nan 0.000 0.457 341 V N 1.249 121.368 119.914 0.341 0.000 2.255 341 V HA -0.294 3.824 4.120 -0.004 0.000 0.247 341 V C 2.194 178.340 176.094 0.087 0.000 1.051 341 V CA 1.797 64.269 62.300 0.288 0.000 1.018 341 V CB -0.322 31.707 31.823 0.344 0.000 0.641 341 V HN 0.287 nan 8.190 nan 0.000 0.445 342 M N -1.327 118.289 119.600 0.026 0.000 2.175 342 M HA -0.117 4.361 4.480 -0.004 0.000 0.264 342 M C 2.026 178.339 176.300 0.020 0.000 1.063 342 M CA 1.872 57.085 55.300 -0.145 0.000 1.119 342 M CB -0.718 31.648 32.600 -0.391 0.000 1.377 342 M HN 0.372 nan 8.290 nan 0.000 0.415 343 M N -0.362 119.251 119.600 0.021 0.000 2.175 343 M HA -0.103 4.374 4.480 -0.004 0.000 0.264 343 M C 1.789 177.930 176.300 -0.265 0.000 1.063 343 M CA 1.611 56.768 55.300 -0.238 0.000 1.119 343 M CB -0.605 31.747 32.600 -0.413 0.000 1.377 343 M HN 0.260 nan 8.290 nan 0.000 0.415 344 L N 0.532 121.608 121.223 -0.244 0.000 1.994 344 L HA 0.015 4.353 4.340 -0.004 0.000 0.208 344 L C 2.366 178.986 176.870 -0.417 0.000 1.071 344 L CA 2.368 56.925 54.840 -0.472 0.000 0.745 344 L CB -1.503 40.097 42.059 -0.764 0.000 0.892 344 L HN 0.344 nan 8.230 nan 0.000 0.431 345 A N -0.429 122.248 122.820 -0.238 0.000 1.917 345 A HA -0.181 4.136 4.320 -0.004 0.000 0.219 345 A C 2.447 179.952 177.584 -0.133 0.000 1.182 345 A CA 2.187 54.155 52.037 -0.115 0.000 0.633 345 A CB -1.263 17.783 19.000 0.076 0.000 0.819 345 A HN 0.624 nan 8.150 nan 0.000 0.448 346 A N -0.275 122.441 122.820 -0.173 0.000 1.902 346 A HA 0.176 4.493 4.320 -0.004 0.000 0.217 346 A C 2.532 179.840 177.584 -0.459 0.000 1.181 346 A CA 2.121 53.812 52.037 -0.576 0.000 0.623 346 A CB -1.070 17.644 19.000 -0.476 0.000 0.818 346 A HN 1.085 nan 8.150 nan 0.000 0.443 347 A N 0.161 122.800 122.820 -0.301 0.000 1.865 347 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 347 A C 2.123 179.648 177.584 -0.098 0.000 1.191 347 A CA 1.657 53.580 52.037 -0.190 0.000 0.623 347 A CB -0.713 18.177 19.000 -0.183 0.000 0.826 347 A HN 0.508 nan 8.150 nan 0.000 0.444 348 I N -0.364 120.112 120.570 -0.157 0.000 2.163 348 I HA -0.267 3.901 4.170 -0.004 0.000 0.243 348 I C 2.293 178.396 176.117 -0.023 0.000 1.085 348 I CA 1.998 63.258 61.300 -0.066 0.000 1.347 348 I CB -0.498 37.411 38.000 -0.152 0.000 1.044 348 I HN 0.408 nan 8.210 nan 0.000 0.408 349 D N 0.932 121.304 120.400 -0.047 0.000 2.144 349 D HA -0.241 4.396 4.640 -0.004 0.000 0.199 349 D C 1.891 178.249 176.300 0.096 0.000 0.984 349 D CA 1.226 55.247 54.000 0.036 0.000 0.834 349 D CB -0.100 40.748 40.800 0.080 0.000 0.955 349 D HN 0.140 nan 8.370 nan 0.000 0.465 350 N N 0.083 118.825 118.700 0.069 0.000 2.512 350 N HA -0.146 4.591 4.740 -0.004 0.000 0.183 350 N C -0.036 175.521 175.510 0.079 0.000 1.073 350 N CA 0.620 53.753 53.050 0.138 0.000 0.911 350 N CB -0.098 38.476 38.487 0.144 0.000 0.964 350 N HN 0.141 nan 8.380 nan 0.000 0.447 351 N N -1.217 117.514 118.700 0.052 0.000 2.776 351 N HA -0.169 4.568 4.740 -0.004 0.000 0.249 351 N C -1.143 174.383 175.510 0.027 0.000 1.111 351 N CA 1.293 54.370 53.050 0.044 0.000 0.711 351 N CB -1.721 36.791 38.487 0.042 0.000 1.065 351 N HN 0.356 nan 8.380 nan 0.000 0.556 352 T N -2.882 111.684 114.554 0.019 0.000 3.483 352 T HA 0.365 4.712 4.350 -0.004 0.000 0.258 352 T C -0.570 174.112 174.700 -0.031 0.000 1.013 352 T CA -0.597 61.488 62.100 -0.024 0.000 1.078 352 T CB -0.576 68.272 68.868 -0.035 0.000 1.111 352 T HN 0.267 nan 8.240 nan 0.000 0.538 353 F N 3.513 123.361 119.950 -0.170 0.000 2.552 353 F HA 0.537 5.061 4.527 -0.004 0.000 0.369 353 F C -2.650 173.065 175.800 -0.142 0.000 1.112 353 F CA -2.629 55.241 58.000 -0.217 0.000 1.129 353 F CB 1.850 40.740 39.000 -0.183 0.000 1.360 353 F HN 0.022 nan 8.300 nan 0.000 0.473 354 P HA 0.268 nan 4.420 nan 0.000 0.241 354 P C 0.972 177.934 177.300 -0.564 0.000 1.780 354 P CA -0.089 62.768 63.100 -0.406 0.000 1.111 354 P CB 0.834 32.425 31.700 -0.182 0.000 1.852 355 G N 2.739 111.005 108.800 -0.890 0.000 2.505 355 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.220 355 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.220 355 G C 1.368 176.153 174.900 -0.193 0.000 1.145 355 G CA 0.878 45.512 45.100 -0.776 0.000 0.761 355 G HN 0.520 nan 8.290 nan 0.000 0.571 356 G N -0.490 108.245 108.800 -0.108 0.000 2.939 356 G HA2 0.182 4.140 3.960 -0.004 0.000 0.210 356 G HA3 0.182 4.140 3.960 -0.004 0.000 0.210 356 G C 0.573 175.467 174.900 -0.010 0.000 1.160 356 G CA 0.143 45.222 45.100 -0.034 0.000 0.770 356 G HN 0.520 nan 8.290 nan 0.000 0.543 357 E N 0.811 121.033 120.200 0.037 0.000 2.373 357 E HA 0.283 4.630 4.350 -0.004 0.000 0.267 357 E C -0.496 176.134 176.600 0.051 0.000 1.032 357 E CA -0.387 56.069 56.400 0.092 0.000 0.889 357 E CB 1.002 30.810 29.700 0.181 0.000 0.984 357 E HN -0.067 nan 8.360 nan 0.000 0.425 358 V N 5.303 125.195 119.914 -0.037 0.000 2.644 358 V HA 0.395 4.513 4.120 -0.004 0.000 0.295 358 V C -0.123 175.865 176.094 -0.177 0.000 1.053 358 V CA -0.349 61.842 62.300 -0.181 0.000 0.987 358 V CB 0.519 32.243 31.823 -0.166 0.000 1.006 358 V HN 0.588 nan 8.190 nan 0.000 0.472 359 F N 1.313 120.999 119.950 -0.440 0.000 2.629 359 F HA 0.616 5.140 4.527 -0.004 0.000 0.316 359 F C -0.707 174.951 175.800 -0.236 0.000 1.081 359 F CA -1.136 56.642 58.000 -0.370 0.000 0.954 359 F CB 1.777 40.396 39.000 -0.635 0.000 1.337 359 F HN 0.391 nan 8.300 nan 0.000 0.474 360 N N 0.730 119.407 118.700 -0.037 0.000 2.430 360 N HA 0.188 4.926 4.740 -0.004 0.000 0.292 360 N C -0.050 175.523 175.510 0.105 0.000 1.051 360 N CA 0.095 53.095 53.050 -0.083 0.000 0.917 360 N CB 1.970 40.442 38.487 -0.025 0.000 1.164 360 N HN 0.857 nan 8.380 nan 0.000 0.484 361 S N 0.985 116.696 115.700 0.018 0.000 2.679 361 S HA 0.139 4.606 4.470 -0.004 0.000 0.233 361 S C 0.335 174.993 174.600 0.098 0.000 0.951 361 S CA -0.552 57.741 58.200 0.155 0.000 0.973 361 S CB -0.184 63.094 63.200 0.129 0.000 0.778 361 S HN 0.357 nan 8.310 nan 0.000 0.477 362 S N 2.494 118.233 115.700 0.066 0.000 2.579 362 S HA 0.133 4.600 4.470 -0.004 0.000 0.275 362 S C 0.271 174.901 174.600 0.050 0.000 1.345 362 S CA -0.448 57.779 58.200 0.045 0.000 1.031 362 S CB 0.275 63.493 63.200 0.031 0.000 0.892 362 S HN 0.615 nan 8.310 nan 0.000 0.529 363 E N 0.983 121.204 120.200 0.034 0.000 2.653 363 E HA -0.061 4.286 4.350 -0.004 0.000 0.264 363 E C -0.696 175.928 176.600 0.041 0.000 0.949 363 E CA 0.493 56.912 56.400 0.032 0.000 0.953 363 E CB 0.203 29.918 29.700 0.025 0.000 0.925 363 E HN 0.354 nan 8.360 nan 0.000 0.475 364 L N 3.481 124.731 121.223 0.045 0.000 2.307 364 L HA 0.309 4.646 4.340 -0.004 0.000 0.284 364 L C 0.027 176.931 176.870 0.056 0.000 1.023 364 L CA -0.634 54.238 54.840 0.053 0.000 0.810 364 L CB 1.234 43.331 42.059 0.062 0.000 1.231 364 L HN 0.362 nan 8.230 nan 0.000 0.423 365 K N 5.222 125.653 120.400 0.051 0.000 2.211 365 K HA 0.605 4.922 4.320 -0.004 0.000 0.275 365 K C -0.968 175.665 176.600 0.055 0.000 1.024 365 K CA -0.381 55.936 56.287 0.051 0.000 0.887 365 K CB 1.888 34.413 32.500 0.041 0.000 1.084 365 K HN 0.446 nan 8.250 nan 0.000 0.463 366 I N 2.829 123.435 120.570 0.061 0.000 2.497 366 I HA 0.182 4.349 4.170 -0.004 0.000 0.284 366 I C 0.525 176.673 176.117 0.051 0.000 1.060 366 I CA -0.295 61.040 61.300 0.058 0.000 1.071 366 I CB 1.570 39.612 38.000 0.070 0.000 1.216 366 I HN 0.934 nan 8.210 nan 0.000 0.442 367 A N 5.667 128.512 122.820 0.042 0.000 5.195 367 A HA -0.347 3.971 4.320 -0.004 0.000 0.339 367 A C 1.379 178.984 177.584 0.035 0.000 1.740 367 A CA 2.128 54.186 52.037 0.035 0.000 0.704 367 A CB -1.323 17.697 19.000 0.033 0.000 1.441 367 A HN 0.912 nan 8.150 nan 0.000 0.397 368 D N 0.604 121.025 120.400 0.035 0.000 2.350 368 D HA 0.533 5.170 4.640 -0.004 0.000 0.213 368 D C 0.616 176.941 176.300 0.042 0.000 1.031 368 D CA 1.133 55.153 54.000 0.033 0.000 0.861 368 D CB -0.596 40.220 40.800 0.026 0.000 0.926 368 D HN 1.230 nan 8.370 nan 0.000 0.520 369 A N -0.150 122.702 122.820 0.053 0.000 2.282 369 A HA 0.660 4.977 4.320 -0.004 0.000 0.319 369 A C -0.263 177.366 177.584 0.075 0.000 1.121 369 A CA -0.494 51.585 52.037 0.071 0.000 0.836 369 A CB 1.052 20.105 19.000 0.088 0.000 1.146 369 A HN 0.061 nan 8.150 nan 0.000 0.494 370 T N 2.641 117.246 114.554 0.084 0.000 2.864 370 T HA 0.399 4.747 4.350 -0.004 0.000 0.299 370 T C -0.357 174.397 174.700 0.091 0.000 1.011 370 T CA -0.221 61.925 62.100 0.076 0.000 0.975 370 T CB 0.444 69.345 68.868 0.056 0.000 0.962 370 T HN 0.407 nan 8.240 nan 0.000 0.448 371 I N 4.245 124.868 120.570 0.089 0.000 2.379 371 I HA 0.335 4.503 4.170 -0.004 0.000 0.290 371 I C 0.714 176.824 176.117 -0.011 0.000 1.063 371 I CA -0.159 61.178 61.300 0.061 0.000 1.351 371 I CB -0.044 38.007 38.000 0.086 0.000 1.410 371 I HN 0.447 nan 8.210 nan 0.000 0.505 372 R N 3.867 124.339 120.500 -0.046 0.000 2.778 372 R HA 0.495 4.832 4.340 -0.004 0.000 0.277 372 R C -0.856 175.398 176.300 -0.077 0.000 0.977 372 R CA -0.943 55.134 56.100 -0.039 0.000 0.950 372 R CB 1.896 32.190 30.300 -0.011 0.000 1.165 372 R HN 0.420 nan 8.270 nan 0.000 0.474 373 D N -0.017 120.372 120.400 -0.019 0.000 2.432 373 D HA 0.047 4.685 4.640 -0.004 0.000 0.258 373 D C 0.417 176.767 176.300 0.083 0.000 1.146 373 D CA -0.484 53.533 54.000 0.029 0.000 1.015 373 D CB 0.610 41.470 40.800 0.101 0.000 1.107 373 D HN 0.458 nan 8.370 nan 0.000 0.529 374 W N 1.120 122.388 121.300 -0.053 0.000 2.352 374 W HA -0.189 4.468 4.660 -0.005 0.000 0.322 374 W C 1.691 178.209 176.519 -0.002 0.000 1.208 374 W CA 2.228 59.547 57.345 -0.043 0.000 1.286 374 W CB -0.340 29.072 29.460 -0.080 0.000 1.167 374 W HN 0.562 nan 8.180 nan 0.000 0.469 375 D N -0.384 120.109 120.400 0.155 0.000 2.178 375 D HA -0.200 4.438 4.640 -0.004 0.000 0.202 375 D C 1.903 178.126 176.300 -0.127 0.000 0.974 375 D CA 1.793 55.741 54.000 -0.087 0.000 0.841 375 D CB -1.046 39.907 40.800 0.254 0.000 0.953 375 D HN 0.172 nan 8.370 nan 0.000 0.478 376 V N 0.523 120.417 119.914 -0.033 0.000 2.343 376 V HA -0.237 3.880 4.120 -0.004 0.000 0.247 376 V C 2.172 178.209 176.094 -0.096 0.000 1.051 376 V CA 1.982 64.257 62.300 -0.042 0.000 1.036 376 V CB -0.855 30.970 31.823 0.004 0.000 0.654 376 V HN 0.265 nan 8.190 nan 0.000 0.451 377 N N -0.278 118.342 118.700 -0.132 0.000 2.463 377 N HA -0.075 4.663 4.740 -0.004 0.000 0.181 377 N C 1.423 176.790 175.510 -0.238 0.000 1.078 377 N CA 0.503 53.466 53.050 -0.146 0.000 0.902 377 N CB 0.086 38.511 38.487 -0.104 0.000 0.970 377 N HN 0.393 nan 8.380 nan 0.000 0.451 378 E N -0.708 119.254 120.200 -0.397 0.000 2.444 378 E HA 0.183 4.531 4.350 -0.004 0.000 0.191 378 E C 0.764 177.187 176.600 -0.295 0.000 1.041 378 E CA 0.129 56.243 56.400 -0.477 0.000 0.883 378 E CB -0.046 29.048 29.700 -1.010 0.000 1.024 378 E HN 0.367 nan 8.360 nan 0.000 0.470 379 G N 1.408 110.090 108.800 -0.196 0.000 2.168 379 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.263 379 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.263 379 G C 0.960 175.798 174.900 -0.104 0.000 0.977 379 G CA 0.614 45.642 45.100 -0.121 0.000 0.659 379 G HN 0.304 nan 8.290 nan 0.000 0.533 380 L N 0.460 121.604 121.223 -0.131 0.000 2.156 380 L HA 0.266 4.603 4.340 -0.004 0.000 0.208 380 L C 1.735 178.584 176.870 -0.035 0.000 1.095 380 L CA 2.440 57.235 54.840 -0.074 0.000 0.770 380 L CB -0.209 41.812 42.059 -0.064 0.000 0.914 380 L HN 0.478 nan 8.230 nan 0.000 0.439 381 T N -3.229 111.303 114.554 -0.036 0.000 2.671 381 T HA 0.667 5.015 4.350 -0.004 0.000 0.300 381 T C -0.016 174.671 174.700 -0.022 0.000 1.238 381 T CA -0.250 61.839 62.100 -0.018 0.000 1.020 381 T CB 1.562 70.432 68.868 0.004 0.000 1.503 381 T HN -0.072 nan 8.240 nan 0.000 0.497 382 G N -0.340 108.452 108.800 -0.014 0.000 4.613 382 G HA2 0.556 4.514 3.960 -0.004 0.000 0.232 382 G HA3 0.556 4.514 3.960 -0.004 0.000 0.232 382 G C 0.151 175.047 174.900 -0.006 0.000 0.947 382 G CA 0.136 45.230 45.100 -0.011 0.000 0.715 382 G HN 1.362 nan 8.290 nan 0.000 0.518 383 G N 0.106 108.905 108.800 -0.002 0.000 3.393 383 G HA2 0.176 4.134 3.960 -0.004 0.000 0.676 383 G HA3 0.176 4.134 3.960 -0.004 0.000 0.676 383 G C -0.875 174.010 174.900 -0.023 0.000 1.224 383 G CA -0.784 44.312 45.100 -0.007 0.000 1.109 383 G HN 0.648 nan 8.290 nan 0.000 0.519 384 R N 2.213 122.689 120.500 -0.039 0.000 2.686 384 R HA 0.762 5.099 4.340 -0.004 0.000 0.283 384 R C -0.029 176.169 176.300 -0.171 0.000 0.978 384 R CA -1.147 54.910 56.100 -0.071 0.000 0.897 384 R CB 1.296 31.577 30.300 -0.032 0.000 1.192 384 R HN 0.485 nan 8.270 nan 0.000 0.457 385 M N 5.702 125.186 119.600 -0.193 0.000 2.209 385 M HA 0.453 4.930 4.480 -0.004 0.000 0.355 385 M C -0.462 175.592 176.300 -0.410 0.000 1.171 385 M CA -0.219 54.893 55.300 -0.313 0.000 1.069 385 M CB 1.646 34.121 32.600 -0.207 0.000 1.622 385 M HN 0.577 nan 8.290 nan 0.000 0.459 386 M N 0.633 119.799 119.600 -0.723 0.000 2.644 386 M HA 0.599 5.076 4.480 -0.004 0.000 0.273 386 M C -0.670 175.172 176.300 -0.763 0.000 1.253 386 M CA -0.969 53.891 55.300 -0.734 0.000 0.852 386 M CB 1.897 34.014 32.600 -0.805 0.000 1.708 386 M HN 0.575 nan 8.290 nan 0.000 0.471 387 T N -1.612 112.674 114.554 -0.447 0.000 2.849 387 T HA 0.446 4.794 4.350 -0.004 0.000 0.284 387 T C 0.497 175.211 174.700 0.023 0.000 1.004 387 T CA -0.278 61.694 62.100 -0.215 0.000 1.021 387 T CB 0.593 69.400 68.868 -0.102 0.000 1.013 387 T HN 0.509 nan 8.240 nan 0.000 0.527 388 F N 0.567 120.649 119.950 0.220 0.000 2.134 388 F HA -0.017 4.508 4.527 -0.004 0.000 0.299 388 F C 3.092 179.093 175.800 0.334 0.000 1.097 388 F CA 1.430 59.597 58.000 0.279 0.000 1.264 388 F CB -0.890 38.093 39.000 -0.027 0.000 1.001 388 F HN 0.558 nan 8.300 nan 0.000 0.479 389 S N -0.430 115.516 115.700 0.411 0.000 2.370 389 S HA -0.255 4.213 4.470 -0.004 0.000 0.226 389 S C 1.942 176.732 174.600 0.317 0.000 1.033 389 S CA 1.393 59.852 58.200 0.431 0.000 1.011 389 S CB -0.431 62.946 63.200 0.295 0.000 0.852 389 S HN 0.469 nan 8.310 nan 0.000 0.457 390 Q N 0.101 119.973 119.800 0.120 0.000 2.167 390 Q HA -0.034 4.304 4.340 -0.004 0.000 0.202 390 Q C 2.456 178.487 176.000 0.052 0.000 0.970 390 Q CA 1.136 56.891 55.803 -0.080 0.000 0.855 390 Q CB -0.411 27.974 28.738 -0.588 0.000 0.911 390 Q HN 0.631 nan 8.270 nan 0.000 0.438 391 G N 0.360 109.304 108.800 0.240 0.000 2.402 391 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.216 391 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.216 391 G C 1.151 176.271 174.900 0.366 0.000 1.162 391 G CA 0.346 45.699 45.100 0.421 0.000 0.777 391 G HN 0.329 nan 8.290 nan 0.000 0.539 392 F N 2.459 122.558 119.950 0.249 0.000 2.102 392 F HA 0.057 4.581 4.527 -0.005 0.000 0.298 392 F C 2.781 178.675 175.800 0.157 0.000 1.105 392 F CA 1.419 59.527 58.000 0.180 0.000 1.239 392 F CB -0.325 38.775 39.000 0.166 0.000 0.991 392 F HN 0.218 nan 8.300 nan 0.000 0.474 393 A N -1.125 121.816 122.820 0.202 0.000 1.933 393 A HA -0.280 4.038 4.320 -0.004 0.000 0.218 393 A C 1.830 179.483 177.584 0.114 0.000 1.175 393 A CA 1.992 54.096 52.037 0.111 0.000 0.628 393 A CB -1.256 17.878 19.000 0.224 0.000 0.814 393 A HN 0.631 nan 8.150 nan 0.000 0.444 394 H N -0.738 118.383 119.070 0.085 0.000 2.539 394 H HA 0.220 4.773 4.556 -0.004 0.000 0.267 394 H C 0.746 176.097 175.328 0.039 0.000 0.982 394 H CA 0.518 56.631 56.048 0.109 0.000 1.146 394 H CB -0.219 29.670 29.762 0.211 0.000 1.382 394 H HN 0.336 nan 8.280 nan 0.000 0.577 395 S N -0.099 115.569 115.700 -0.054 0.000 3.711 395 S HA -0.233 4.235 4.470 -0.004 0.000 0.374 395 S C 0.049 174.626 174.600 -0.039 0.000 0.969 395 S CA 0.560 58.691 58.200 -0.115 0.000 1.198 395 S CB -1.767 61.325 63.200 -0.180 0.000 0.903 395 S HN 0.625 nan 8.310 nan 0.000 0.493 396 S N 1.135 116.884 115.700 0.082 0.000 2.448 396 S HA 0.380 4.848 4.470 -0.004 0.000 0.279 396 S C 1.349 175.941 174.600 -0.013 0.000 1.195 396 S CA -0.555 57.712 58.200 0.111 0.000 1.051 396 S CB 0.437 63.828 63.200 0.319 0.000 0.948 396 S HN 0.582 nan 8.310 nan 0.000 0.493 397 N N 4.192 122.788 118.700 -0.172 0.000 2.188 397 N HA -0.093 4.644 4.740 -0.004 0.000 0.184 397 N C 1.732 177.064 175.510 -0.296 0.000 1.018 397 N CA 1.001 53.755 53.050 -0.493 0.000 0.858 397 N CB -0.494 37.362 38.487 -1.052 0.000 0.989 397 N HN 0.481 nan 8.380 nan 0.000 0.426 398 V N 0.936 120.760 119.914 -0.149 0.000 2.358 398 V HA -0.114 4.003 4.120 -0.004 0.000 0.246 398 V C 2.476 178.474 176.094 -0.160 0.000 1.047 398 V CA 1.941 64.203 62.300 -0.063 0.000 1.035 398 V CB -1.244 30.608 31.823 0.048 0.000 0.658 398 V HN 0.318 nan 8.190 nan 0.000 0.452 399 G N -0.171 108.443 108.800 -0.311 0.000 2.446 399 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.217 399 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.217 399 G C 1.508 176.316 174.900 -0.152 0.000 1.168 399 G CA 1.188 45.840 45.100 -0.747 0.000 0.771 399 G HN 0.336 nan 8.290 nan 0.000 0.551 400 M N 0.725 120.311 119.600 -0.022 0.000 2.200 400 M HA 0.014 4.492 4.480 -0.004 0.000 0.265 400 M C 2.662 178.953 176.300 -0.014 0.000 1.066 400 M CA 1.202 56.517 55.300 0.024 0.000 1.127 400 M CB -1.699 30.963 32.600 0.104 0.000 1.379 400 M HN 0.122 nan 8.290 nan 0.000 0.420 401 T N 1.644 116.233 114.554 0.059 0.000 2.746 401 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 401 T C 2.066 176.764 174.700 -0.003 0.000 1.039 401 T CA 1.070 63.213 62.100 0.071 0.000 1.142 401 T CB -0.312 68.654 68.868 0.163 0.000 0.866 401 T HN 0.304 nan 8.240 nan 0.000 0.444 402 L N 0.345 121.565 121.223 -0.005 0.000 2.131 402 L HA -0.034 4.303 4.340 -0.004 0.000 0.210 402 L C 2.389 179.218 176.870 -0.068 0.000 1.092 402 L CA 0.924 55.776 54.840 0.021 0.000 0.759 402 L CB -0.543 41.584 42.059 0.114 0.000 0.903 402 L HN 0.267 nan 8.230 nan 0.000 0.435 403 L N -0.693 120.438 121.223 -0.154 0.000 2.093 403 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 403 L C 2.758 179.495 176.870 -0.222 0.000 1.085 403 L CA 0.894 55.569 54.840 -0.276 0.000 0.755 403 L CB -0.478 41.414 42.059 -0.277 0.000 0.904 403 L HN 0.281 nan 8.230 nan 0.000 0.435 404 E N 0.098 120.161 120.200 -0.228 0.000 2.110 404 E HA -0.233 4.115 4.350 -0.004 0.000 0.193 404 E C 2.094 178.640 176.600 -0.090 0.000 0.988 404 E CA 1.217 57.474 56.400 -0.238 0.000 0.804 404 E CB 0.099 29.630 29.700 -0.282 0.000 0.745 404 E HN 0.464 nan 8.360 nan 0.000 0.458 405 Q N 0.378 120.144 119.800 -0.056 0.000 2.124 405 Q HA -0.118 4.219 4.340 -0.004 0.000 0.202 405 Q C 2.118 178.110 176.000 -0.013 0.000 0.977 405 Q CA 1.040 56.836 55.803 -0.011 0.000 0.850 405 Q CB -0.183 28.560 28.738 0.009 0.000 0.901 405 Q HN 0.319 nan 8.270 nan 0.000 0.429 406 K N 0.281 120.652 120.400 -0.049 0.000 2.057 406 K HA -0.062 4.255 4.320 -0.004 0.000 0.206 406 K C 2.113 178.703 176.600 -0.017 0.000 1.050 406 K CA 1.158 57.417 56.287 -0.046 0.000 0.935 406 K CB -0.152 32.285 32.500 -0.104 0.000 0.715 406 K HN 0.146 nan 8.250 nan 0.000 0.439 407 M N 0.275 119.864 119.600 -0.019 0.000 2.123 407 M HA -0.030 4.448 4.480 -0.004 0.000 0.263 407 M C 0.337 176.687 176.300 0.084 0.000 1.069 407 M CA 1.797 57.122 55.300 0.041 0.000 1.133 407 M CB 0.157 32.781 32.600 0.039 0.000 1.356 407 M HN 0.255 nan 8.290 nan 0.000 0.415 408 G N 0.471 109.316 108.800 0.075 0.000 2.690 408 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.686 408 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.686 408 G C -0.559 174.437 174.900 0.159 0.000 1.277 408 G CA -0.256 44.901 45.100 0.096 0.000 0.799 408 G HN 0.445 nan 8.290 nan 0.000 0.613 409 D N 0.417 120.903 120.400 0.142 0.000 2.117 409 D HA 0.004 4.641 4.640 -0.004 0.000 0.198 409 D C 2.803 179.197 176.300 0.157 0.000 0.982 409 D CA 2.132 56.237 54.000 0.174 0.000 0.828 409 D CB -0.525 40.345 40.800 0.117 0.000 0.967 409 D HN 0.922 nan 8.370 nan 0.000 0.464 410 A N 0.683 123.567 122.820 0.107 0.000 1.865 410 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 410 A C 2.396 180.036 177.584 0.093 0.000 1.191 410 A CA 2.468 54.549 52.037 0.073 0.000 0.623 410 A CB -1.067 17.962 19.000 0.049 0.000 0.826 410 A HN 0.248 nan 8.150 nan 0.000 0.444 411 T N -1.491 113.150 114.554 0.146 0.000 2.777 411 T HA -0.182 4.165 4.350 -0.004 0.000 0.266 411 T C 1.624 176.555 174.700 0.384 0.000 1.040 411 T CA 1.103 63.327 62.100 0.206 0.000 1.141 411 T CB -0.381 68.631 68.868 0.241 0.000 0.868 411 T HN 0.698 nan 8.240 nan 0.000 0.444 412 W N 1.531 122.934 121.300 0.171 0.000 2.355 412 W HA -0.088 4.571 4.660 -0.001 0.000 0.309 412 W C 1.734 178.356 176.519 0.173 0.000 1.206 412 W CA 0.584 58.040 57.345 0.186 0.000 1.284 412 W CB -0.348 29.165 29.460 0.089 0.000 1.145 412 W HN 0.204 nan 8.180 nan 0.000 0.502 413 L N 0.792 121.984 121.223 -0.052 0.000 2.083 413 L HA -0.268 4.070 4.340 -0.004 0.000 0.209 413 L C 2.243 179.029 176.870 -0.140 0.000 1.083 413 L CA 2.073 56.791 54.840 -0.203 0.000 0.752 413 L CB -0.930 41.077 42.059 -0.086 0.000 0.899 413 L HN -0.030 nan 8.230 nan 0.000 0.433 414 D N -0.970 119.395 120.400 -0.059 0.000 2.123 414 D HA -0.260 4.378 4.640 -0.004 0.000 0.196 414 D C 2.005 178.221 176.300 -0.141 0.000 0.992 414 D CA 1.596 55.527 54.000 -0.115 0.000 0.833 414 D CB -0.065 40.642 40.800 -0.154 0.000 0.954 414 D HN 0.259 nan 8.370 nan 0.000 0.455 415 Y N 0.175 120.465 120.300 -0.017 0.000 2.293 415 Y HA -0.003 4.545 4.550 -0.003 0.000 0.291 415 Y C 2.214 178.158 175.900 0.074 0.000 1.137 415 Y CA 0.716 58.853 58.100 0.062 0.000 1.202 415 Y CB -0.210 38.419 38.460 0.281 0.000 0.990 415 Y HN 0.058 nan 8.280 nan 0.000 0.537 416 L N -0.285 120.898 121.223 -0.067 0.000 2.131 416 L HA -0.254 4.083 4.340 -0.004 0.000 0.210 416 L C 1.905 178.844 176.870 0.115 0.000 1.092 416 L CA 1.046 55.877 54.840 -0.015 0.000 0.759 416 L CB -0.418 41.422 42.059 -0.365 0.000 0.903 416 L HN 0.317 nan 8.230 nan 0.000 0.435 417 N N 0.222 118.916 118.700 -0.009 0.000 2.171 417 N HA -0.107 4.631 4.740 -0.004 0.000 0.184 417 N C 1.892 177.359 175.510 -0.072 0.000 1.021 417 N CA 0.978 54.004 53.050 -0.041 0.000 0.854 417 N CB -0.168 38.275 38.487 -0.074 0.000 0.994 417 N HN 0.299 nan 8.380 nan 0.000 0.426 418 R N -0.060 120.377 120.500 -0.106 0.000 2.127 418 R HA -0.049 4.289 4.340 -0.004 0.000 0.238 418 R C 1.346 177.473 176.300 -0.287 0.000 1.134 418 R CA 1.003 56.975 56.100 -0.213 0.000 0.975 418 R CB -0.300 29.825 30.300 -0.291 0.000 0.865 418 R HN 0.181 nan 8.270 nan 0.000 0.447 419 F N 0.789 120.674 119.950 -0.108 0.000 2.811 419 F HA 0.105 4.629 4.527 -0.005 0.000 0.301 419 F C 0.607 176.090 175.800 -0.528 0.000 1.151 419 F CA 0.369 58.198 58.000 -0.286 0.000 1.412 419 F CB 0.066 38.914 39.000 -0.254 0.000 1.113 419 F HN -0.133 nan 8.300 nan 0.000 0.579 420 K N -0.452 119.829 120.400 -0.199 0.000 3.129 420 K HA -0.227 4.090 4.320 -0.004 0.000 0.273 420 K C -0.409 176.035 176.600 -0.261 0.000 1.123 420 K CA 0.060 56.224 56.287 -0.205 0.000 0.800 420 K CB -2.134 30.252 32.500 -0.190 0.000 1.238 420 K HN 0.148 nan 8.250 nan 0.000 0.492 421 F N 0.728 120.658 119.950 -0.034 0.000 2.450 421 F HA 0.258 4.782 4.527 -0.005 0.000 0.339 421 F C 1.960 177.714 175.800 -0.076 0.000 1.146 421 F CA 1.333 59.287 58.000 -0.078 0.000 1.267 421 F CB 0.648 39.575 39.000 -0.121 0.000 1.178 421 F HN 0.265 nan 8.300 nan 0.000 0.585 422 G N 0.566 109.450 108.800 0.139 0.000 2.212 422 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.266 422 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.266 422 G C -0.437 174.478 174.900 0.024 0.000 0.978 422 G CA 0.174 45.304 45.100 0.050 0.000 0.632 422 G HN 0.625 nan 8.290 nan 0.000 0.537 423 V N 3.059 122.979 119.914 0.011 0.000 2.444 423 V HA 0.543 4.661 4.120 -0.004 0.000 0.294 423 V C -1.772 174.320 176.094 -0.004 0.000 1.022 423 V CA -1.625 60.672 62.300 -0.005 0.000 0.850 423 V CB 2.180 33.987 31.823 -0.027 0.000 0.992 423 V HN 0.170 nan 8.190 nan 0.000 0.426 424 P HA 0.106 nan 4.420 nan 0.000 0.272 424 P C 1.018 178.332 177.300 0.022 0.000 1.223 424 P CA 0.051 63.177 63.100 0.044 0.000 0.784 424 P CB 0.811 32.565 31.700 0.090 0.000 0.923 425 T N -0.600 113.955 114.554 0.002 0.000 2.821 425 T HA -0.157 4.190 4.350 -0.004 0.000 0.267 425 T C 0.887 175.646 174.700 0.098 0.000 1.046 425 T CA 0.305 62.402 62.100 -0.004 0.000 1.139 425 T CB -0.691 68.112 68.868 -0.108 0.000 0.871 425 T HN 0.526 nan 8.240 nan 0.000 0.454 426 R N 0.761 121.370 120.500 0.182 0.000 3.336 426 R HA -0.146 4.192 4.340 -0.004 0.000 0.260 426 R C 0.557 177.036 176.300 0.298 0.000 1.032 426 R CA 0.703 56.940 56.100 0.228 0.000 0.693 426 R CB -2.761 27.614 30.300 0.124 0.000 1.134 426 R HN 0.697 nan 8.270 nan 0.000 0.433 427 F N -1.594 118.389 119.950 0.055 0.000 2.502 427 F HA 0.271 4.795 4.527 -0.005 0.000 0.298 427 F C 1.443 177.327 175.800 0.141 0.000 1.111 427 F CA 0.863 58.908 58.000 0.076 0.000 1.445 427 F CB -0.077 38.992 39.000 0.115 0.000 1.081 427 F HN 0.248 nan 8.300 nan 0.000 0.558 428 G N 0.230 109.007 108.800 -0.038 0.000 2.977 428 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.211 428 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.211 428 G C -0.143 174.706 174.900 -0.086 0.000 0.994 428 G CA -0.166 44.925 45.100 -0.015 0.000 0.795 428 G HN 0.292 nan 8.290 nan 0.000 0.518 429 L N 3.226 124.153 121.223 -0.494 0.000 2.349 429 L HA 0.481 4.818 4.340 -0.004 0.000 0.275 429 L C 1.421 178.225 176.870 -0.110 0.000 1.115 429 L CA -0.150 54.411 54.840 -0.465 0.000 0.820 429 L CB 1.184 42.644 42.059 -0.998 0.000 1.135 429 L HN 0.352 nan 8.230 nan 0.000 0.445 430 T N -1.532 113.030 114.554 0.013 0.000 2.900 430 T HA 0.106 4.454 4.350 -0.004 0.000 0.307 430 T C 0.413 175.252 174.700 0.231 0.000 1.065 430 T CA -0.421 61.747 62.100 0.114 0.000 1.105 430 T CB 0.911 69.838 68.868 0.098 0.000 0.979 430 T HN 0.759 nan 8.240 nan 0.000 0.544 431 D N -0.379 120.158 120.400 0.227 0.000 2.775 431 D HA -0.178 4.460 4.640 -0.004 0.000 0.235 431 D C -0.096 176.460 176.300 0.427 0.000 1.120 431 D CA 0.930 55.099 54.000 0.281 0.000 0.708 431 D CB -1.070 39.882 40.800 0.253 0.000 1.084 431 D HN 0.869 nan 8.370 nan 0.000 0.434 432 E N -0.074 120.381 120.200 0.426 0.000 2.331 432 E HA 0.214 4.562 4.350 -0.004 0.000 0.272 432 E C -0.025 176.871 176.600 0.494 0.000 1.036 432 E CA -0.573 56.145 56.400 0.530 0.000 0.864 432 E CB 0.473 30.437 29.700 0.440 0.000 1.035 432 E HN 0.119 nan 8.360 nan 0.000 0.408 433 Y N 0.834 121.238 120.300 0.173 0.000 2.295 433 Y HA 0.323 4.872 4.550 -0.002 0.000 0.331 433 Y C 0.939 176.885 175.900 0.076 0.000 1.311 433 Y CA -0.310 57.849 58.100 0.099 0.000 1.430 433 Y CB 1.316 39.820 38.460 0.074 0.000 1.339 433 Y HN 0.651 nan 8.280 nan 0.000 0.552 434 A N -0.111 122.806 122.820 0.163 0.000 2.390 434 A HA 0.507 4.825 4.320 -0.004 0.000 0.225 434 A C 1.145 178.770 177.584 0.068 0.000 1.232 434 A CA 0.484 52.574 52.037 0.088 0.000 0.964 434 A CB -0.666 18.357 19.000 0.038 0.000 1.064 434 A HN 1.233 nan 8.150 nan 0.000 0.525 435 G N -0.638 108.207 108.800 0.076 0.000 2.645 435 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.246 435 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.246 435 G C -0.284 174.618 174.900 0.004 0.000 1.322 435 G CA 0.218 45.337 45.100 0.032 0.000 0.898 435 G HN 1.020 nan 8.290 nan 0.000 0.573 436 Q N -1.154 118.635 119.800 -0.019 0.000 2.364 436 Q HA 0.465 4.802 4.340 -0.004 0.000 0.257 436 Q C -0.189 175.781 176.000 -0.051 0.000 0.956 436 Q CA -0.789 54.997 55.803 -0.028 0.000 0.924 436 Q CB 1.349 30.068 28.738 -0.031 0.000 1.413 436 Q HN 0.710 nan 8.270 nan 0.000 0.418 437 L N 4.059 125.255 121.223 -0.045 0.000 2.479 437 L HA 0.314 4.652 4.340 -0.004 0.000 0.270 437 L C -1.795 175.030 176.870 -0.075 0.000 1.236 437 L CA -1.358 53.439 54.840 -0.072 0.000 0.823 437 L CB -0.101 41.922 42.059 -0.059 0.000 1.098 437 L HN 0.501 nan 8.230 nan 0.000 0.500 438 P HA 0.084 nan 4.420 nan 0.000 0.271 438 P C -0.856 176.418 177.300 -0.042 0.000 1.218 438 P CA -0.426 62.637 63.100 -0.062 0.000 0.780 438 P CB 0.664 32.331 31.700 -0.056 0.000 0.901 439 A N 1.857 124.659 122.820 -0.030 0.000 2.483 439 A HA 0.007 4.324 4.320 -0.004 0.000 0.238 439 A C 0.521 178.098 177.584 -0.012 0.000 1.070 439 A CA -0.018 52.007 52.037 -0.020 0.000 0.770 439 A CB -0.597 18.393 19.000 -0.015 0.000 1.008 439 A HN 0.550 nan 8.150 nan 0.000 0.497 440 D N 0.657 121.052 120.400 -0.009 0.000 2.688 440 D HA 0.261 4.899 4.640 -0.004 0.000 0.228 440 D C -0.087 176.217 176.300 0.007 0.000 1.116 440 D CA 0.176 54.176 54.000 -0.001 0.000 1.023 440 D CB -0.704 40.094 40.800 -0.004 0.000 1.100 440 D HN 0.655 nan 8.370 nan 0.000 0.487 441 N N -0.656 118.051 118.700 0.013 0.000 2.455 441 N HA 0.235 4.973 4.740 -0.004 0.000 0.278 441 N C 0.971 176.500 175.510 0.030 0.000 1.291 441 N CA -1.006 52.056 53.050 0.019 0.000 0.780 441 N CB 0.903 39.398 38.487 0.015 0.000 1.520 441 N HN 0.022 nan 8.380 nan 0.000 0.486 442 I N -1.960 118.632 120.570 0.035 0.000 2.830 442 I HA -0.031 4.136 4.170 -0.004 0.000 0.263 442 I C 0.566 176.713 176.117 0.050 0.000 1.230 442 I CA 0.488 61.816 61.300 0.047 0.000 1.480 442 I CB -0.143 37.884 38.000 0.045 0.000 1.095 442 I HN 0.318 nan 8.210 nan 0.000 0.455 443 V N 2.442 122.382 119.914 0.042 0.000 2.283 443 V HA -0.209 3.909 4.120 -0.004 0.000 0.243 443 V C 2.155 178.268 176.094 0.032 0.000 1.039 443 V CA 2.569 64.897 62.300 0.046 0.000 1.016 443 V CB -1.169 30.680 31.823 0.043 0.000 0.650 443 V HN 0.480 nan 8.190 nan 0.000 0.449 444 N N 0.077 118.788 118.700 0.018 0.000 2.244 444 N HA -0.039 4.698 4.740 -0.004 0.000 0.183 444 N C 1.776 177.289 175.510 0.004 0.000 1.016 444 N CA 1.140 54.187 53.050 -0.005 0.000 0.866 444 N CB -0.172 38.309 38.487 -0.010 0.000 0.980 444 N HN 0.424 nan 8.380 nan 0.000 0.430 445 I N 0.953 121.552 120.570 0.048 0.000 2.202 445 I HA -0.215 3.952 4.170 -0.004 0.000 0.242 445 I C 2.468 178.685 176.117 0.167 0.000 1.091 445 I CA 0.804 62.182 61.300 0.129 0.000 1.368 445 I CB -0.393 37.693 38.000 0.143 0.000 1.058 445 I HN 0.154 nan 8.210 nan 0.000 0.410 446 A N 0.258 123.127 122.820 0.081 0.000 1.902 446 A HA -0.263 4.055 4.320 -0.004 0.000 0.217 446 A C 2.271 179.810 177.584 -0.075 0.000 1.181 446 A CA 1.662 53.721 52.037 0.038 0.000 0.623 446 A CB -0.635 18.406 19.000 0.069 0.000 0.818 446 A HN 0.477 nan 8.150 nan 0.000 0.443 447 Q N 0.028 119.727 119.800 -0.168 0.000 2.119 447 Q HA -0.126 4.211 4.340 -0.004 0.000 0.201 447 Q C 2.373 177.869 176.000 -0.839 0.000 0.972 447 Q CA 1.671 57.103 55.803 -0.617 0.000 0.847 447 Q CB -0.225 28.336 28.738 -0.296 0.000 0.903 447 Q HN 0.870 nan 8.270 nan 0.000 0.433 448 S N 0.319 115.847 115.700 -0.287 0.000 2.442 448 S HA -0.166 4.301 4.470 -0.004 0.000 0.236 448 S C 2.018 176.627 174.600 0.016 0.000 1.007 448 S CA 1.130 59.267 58.200 -0.106 0.000 0.965 448 S CB -0.439 62.803 63.200 0.070 0.000 0.773 448 S HN 0.425 nan 8.310 nan 0.000 0.504 449 S N 2.375 118.022 115.700 -0.089 0.000 2.402 449 S HA -0.135 4.332 4.470 -0.004 0.000 0.233 449 S C 1.300 175.855 174.600 -0.074 0.000 1.030 449 S CA 1.087 59.127 58.200 -0.267 0.000 1.003 449 S CB -1.051 61.927 63.200 -0.371 0.000 0.813 449 S HN 0.889 nan 8.310 nan 0.000 0.477 450 F N -0.867 119.077 119.950 -0.012 0.000 2.698 450 F HA 0.760 5.285 4.527 -0.003 0.000 0.304 450 F C 1.204 177.016 175.800 0.020 0.000 1.108 450 F CA -0.655 57.348 58.000 0.004 0.000 1.263 450 F CB 0.053 39.055 39.000 0.003 0.000 1.013 450 F HN 0.250 nan 8.300 nan 0.000 0.532 451 G N 0.619 109.344 108.800 -0.124 0.000 2.141 451 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.231 451 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.231 451 G C -0.137 174.701 174.900 -0.104 0.000 0.984 451 G CA 0.140 45.191 45.100 -0.081 0.000 0.660 451 G HN 0.665 nan 8.290 nan 0.000 0.525 452 Q N -0.531 119.108 119.800 -0.269 0.000 2.235 452 Q HA 0.526 4.864 4.340 -0.004 0.000 0.256 452 Q C 1.276 177.183 176.000 -0.155 0.000 0.951 452 Q CA 0.249 55.965 55.803 -0.144 0.000 0.890 452 Q CB 1.142 29.826 28.738 -0.089 0.000 1.279 452 Q HN 1.513 nan 8.270 nan 0.000 0.444 453 G N 2.724 111.496 108.800 -0.048 0.000 2.153 453 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.252 453 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.252 453 G C -0.274 174.582 174.900 -0.075 0.000 0.994 453 G CA 0.642 45.712 45.100 -0.050 0.000 0.698 453 G HN 0.643 nan 8.290 nan 0.000 0.521 454 I N 0.282 120.793 120.570 -0.098 0.000 2.802 454 I HA 0.710 4.878 4.170 -0.004 0.000 0.298 454 I C -0.178 175.854 176.117 -0.142 0.000 1.176 454 I CA -0.404 60.813 61.300 -0.138 0.000 1.025 454 I CB 2.149 40.019 38.000 -0.216 0.000 1.243 454 I HN 0.413 nan 8.210 nan 0.000 0.424 455 S N 6.631 122.247 115.700 -0.141 0.000 2.536 455 S HA 0.900 5.367 4.470 -0.004 0.000 0.298 455 S C -0.818 173.668 174.600 -0.191 0.000 1.083 455 S CA -0.411 57.696 58.200 -0.156 0.000 0.995 455 S CB 1.794 64.953 63.200 -0.068 0.000 1.058 455 S HN 0.923 nan 8.310 nan 0.000 0.488 456 V N -0.865 118.856 119.914 -0.321 0.000 3.181 456 V HA 0.931 5.048 4.120 -0.004 0.000 0.308 456 V C -0.109 175.813 176.094 -0.286 0.000 1.214 456 V CA -0.454 61.691 62.300 -0.259 0.000 1.053 456 V CB 1.166 32.813 31.823 -0.293 0.000 1.069 456 V HN 1.237 nan 8.190 nan 0.000 0.441 457 T N -1.298 113.218 114.554 -0.063 0.000 2.952 457 T HA 0.453 4.801 4.350 -0.004 0.000 0.286 457 T C 0.664 175.440 174.700 0.127 0.000 1.024 457 T CA -0.251 61.896 62.100 0.078 0.000 1.029 457 T CB 1.811 70.746 68.868 0.111 0.000 1.094 457 T HN 0.783 nan 8.240 nan 0.000 0.515 458 Q N 0.320 120.295 119.800 0.292 0.000 2.124 458 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 458 Q C 2.466 178.518 176.000 0.086 0.000 0.977 458 Q CA 2.002 57.990 55.803 0.308 0.000 0.850 458 Q CB -0.526 28.444 28.738 0.386 0.000 0.901 458 Q HN 1.003 nan 8.270 nan 0.000 0.429 459 T N -1.555 113.003 114.554 0.008 0.000 2.915 459 T HA -0.158 4.190 4.350 -0.004 0.000 0.269 459 T C 1.717 176.321 174.700 -0.160 0.000 1.071 459 T CA 0.989 62.999 62.100 -0.150 0.000 1.132 459 T CB -0.078 68.542 68.868 -0.413 0.000 0.878 459 T HN 0.229 nan 8.240 nan 0.000 0.479 460 Q N -0.257 119.475 119.800 -0.113 0.000 2.083 460 Q HA 0.044 4.382 4.340 -0.004 0.000 0.198 460 Q C 2.409 178.280 176.000 -0.215 0.000 0.969 460 Q CA 1.115 56.830 55.803 -0.148 0.000 0.838 460 Q CB -0.191 28.523 28.738 -0.039 0.000 0.900 460 Q HN 0.408 nan 8.270 nan 0.000 0.436 461 M N 0.093 119.562 119.600 -0.219 0.000 2.099 461 M HA -0.135 4.342 4.480 -0.004 0.000 0.262 461 M C 2.218 178.046 176.300 -0.787 0.000 1.067 461 M CA 1.453 56.416 55.300 -0.562 0.000 1.124 461 M CB -0.790 31.434 32.600 -0.626 0.000 1.353 461 M HN 0.247 nan 8.290 nan 0.000 0.410 462 I N -0.438 119.933 120.570 -0.331 0.000 2.163 462 I HA -0.348 3.820 4.170 -0.004 0.000 0.243 462 I C 2.763 178.868 176.117 -0.020 0.000 1.085 462 I CA 1.382 62.675 61.300 -0.011 0.000 1.347 462 I CB -0.523 37.527 38.000 0.082 0.000 1.044 462 I HN 0.337 nan 8.210 nan 0.000 0.408 463 R N 1.296 121.734 120.500 -0.104 0.000 2.083 463 R HA -0.227 4.111 4.340 -0.004 0.000 0.237 463 R C 2.358 178.620 176.300 -0.065 0.000 1.137 463 R CA 1.902 57.953 56.100 -0.082 0.000 0.951 463 R CB -0.338 29.882 30.300 -0.134 0.000 0.851 463 R HN 0.368 nan 8.270 nan 0.000 0.434 464 A N 0.387 123.100 122.820 -0.180 0.000 1.933 464 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 464 A C 1.926 179.545 177.584 0.058 0.000 1.175 464 A CA 1.198 53.186 52.037 -0.083 0.000 0.628 464 A CB -0.671 18.142 19.000 -0.311 0.000 0.814 464 A HN 0.387 nan 8.150 nan 0.000 0.444 465 F N 1.319 121.280 119.950 0.018 0.000 2.161 465 F HA -0.172 4.353 4.527 -0.003 0.000 0.300 465 F C 2.941 178.777 175.800 0.059 0.000 1.089 465 F CA 1.526 59.543 58.000 0.029 0.000 1.282 465 F CB -1.410 37.588 39.000 -0.004 0.000 1.010 465 F HN 0.426 nan 8.300 nan 0.000 0.485 466 T N -2.045 112.648 114.554 0.232 0.000 2.833 466 T HA -0.123 4.225 4.350 -0.004 0.000 0.269 466 T C 2.184 176.963 174.700 0.132 0.000 1.054 466 T CA 1.031 63.221 62.100 0.150 0.000 1.135 466 T CB -0.828 68.099 68.868 0.097 0.000 0.869 466 T HN 0.175 nan 8.240 nan 0.000 0.466 467 A N 1.987 124.903 122.820 0.161 0.000 1.940 467 A HA 0.058 4.376 4.320 -0.004 0.000 0.219 467 A C 2.377 180.061 177.584 0.167 0.000 1.176 467 A CA 1.486 53.616 52.037 0.155 0.000 0.631 467 A CB -0.651 18.481 19.000 0.220 0.000 0.814 467 A HN 0.528 nan 8.150 nan 0.000 0.446 468 I N -0.457 120.241 120.570 0.214 0.000 2.439 468 I HA -0.120 4.047 4.170 -0.004 0.000 0.251 468 I C 2.565 178.748 176.117 0.111 0.000 1.139 468 I CA 1.379 62.782 61.300 0.173 0.000 1.438 468 I CB -1.531 36.592 38.000 0.205 0.000 1.085 468 I HN 0.342 nan 8.210 nan 0.000 0.427 469 A N 0.144 123.028 122.820 0.107 0.000 2.238 469 A HA 0.025 4.342 4.320 -0.004 0.000 0.210 469 A C 1.086 178.696 177.584 0.044 0.000 1.179 469 A CA 0.437 52.514 52.037 0.067 0.000 0.827 469 A CB -0.538 18.501 19.000 0.065 0.000 0.856 469 A HN 0.412 nan 8.150 nan 0.000 0.488 470 N N 0.649 119.379 118.700 0.051 0.000 2.672 470 N HA 0.208 4.945 4.740 -0.004 0.000 0.295 470 N C -1.133 174.393 175.510 0.026 0.000 1.924 470 N CA -0.188 52.880 53.050 0.030 0.000 0.851 470 N CB 0.115 38.620 38.487 0.029 0.000 1.281 470 N HN 0.081 nan 8.380 nan 0.000 0.494 471 D N 0.892 121.307 120.400 0.026 0.000 2.811 471 D HA -0.186 4.451 4.640 -0.004 0.000 0.231 471 D C 0.942 177.255 176.300 0.021 0.000 1.157 471 D CA 1.755 55.767 54.000 0.020 0.000 0.716 471 D CB -1.375 39.431 40.800 0.010 0.000 1.077 471 D HN 0.789 nan 8.370 nan 0.000 0.428 472 G N -2.010 106.812 108.800 0.037 0.000 2.143 472 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.248 472 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.248 472 G C 0.263 175.165 174.900 0.004 0.000 0.991 472 G CA 0.284 45.403 45.100 0.032 0.000 0.689 472 G HN 0.651 nan 8.290 nan 0.000 0.522 473 V N 0.992 120.912 119.914 0.010 0.000 2.370 473 V HA 0.662 4.779 4.120 -0.004 0.000 0.283 473 V C 0.531 176.628 176.094 0.004 0.000 1.023 473 V CA -0.507 61.788 62.300 -0.007 0.000 0.857 473 V CB 1.792 33.611 31.823 -0.007 0.000 0.985 473 V HN 0.427 nan 8.190 nan 0.000 0.443 474 M N 6.087 125.676 119.600 -0.017 0.000 2.144 474 M HA 0.563 5.040 4.480 -0.004 0.000 0.356 474 M C -1.315 174.979 176.300 -0.009 0.000 1.217 474 M CA -0.171 55.125 55.300 -0.007 0.000 1.087 474 M CB 0.683 33.257 32.600 -0.044 0.000 1.609 474 M HN 0.542 nan 8.290 nan 0.000 0.467 475 L N 3.222 124.450 121.223 0.008 0.000 2.334 475 L HA 0.493 4.830 4.340 -0.004 0.000 0.276 475 L C -0.379 176.497 176.870 0.011 0.000 1.014 475 L CA -0.974 53.871 54.840 0.009 0.000 0.815 475 L CB 1.891 43.963 42.059 0.021 0.000 1.268 475 L HN 0.598 nan 8.230 nan 0.000 0.428 476 E N 3.740 123.947 120.200 0.012 0.000 2.324 476 E HA 0.175 4.522 4.350 -0.004 0.000 0.271 476 E C -2.372 174.266 176.600 0.063 0.000 1.028 476 E CA -1.443 54.974 56.400 0.028 0.000 0.890 476 E CB 0.782 30.501 29.700 0.031 0.000 1.004 476 E HN 0.146 nan 8.360 nan 0.000 0.431 477 P HA 0.021 nan 4.420 nan 0.000 0.267 477 P C -1.100 176.369 177.300 0.281 0.000 1.209 477 P CA 0.354 63.545 63.100 0.152 0.000 0.763 477 P CB 0.513 32.249 31.700 0.060 0.000 0.816 478 K N 2.511 123.036 120.400 0.208 0.000 2.203 478 K HA 0.466 4.784 4.320 -0.004 0.000 0.251 478 K C 0.227 176.939 176.600 0.187 0.000 0.944 478 K CA -0.459 55.884 56.287 0.093 0.000 0.829 478 K CB 1.238 33.739 32.500 0.002 0.000 1.125 478 K HN 0.426 nan 8.250 nan 0.000 0.430 479 F N -0.715 119.278 119.950 0.072 0.000 2.880 479 F HA 0.431 4.955 4.527 -0.005 0.000 0.346 479 F C 0.021 175.835 175.800 0.023 0.000 1.054 479 F CA -0.613 57.414 58.000 0.044 0.000 1.151 479 F CB 0.359 39.355 39.000 -0.006 0.000 1.066 479 F HN 0.105 nan 8.300 nan 0.000 0.566 480 I N 1.402 121.766 120.570 -0.343 0.000 2.312 480 I HA 0.248 4.416 4.170 -0.004 0.000 0.290 480 I C 1.150 177.233 176.117 -0.057 0.000 1.008 480 I CA -0.407 60.803 61.300 -0.151 0.000 1.226 480 I CB 1.746 39.590 38.000 -0.260 0.000 1.371 480 I HN 0.202 nan 8.210 nan 0.000 0.468 481 S N 4.859 120.585 115.700 0.044 0.000 2.388 481 S HA 0.354 4.822 4.470 -0.004 0.000 0.223 481 S C 0.537 175.158 174.600 0.035 0.000 1.034 481 S CA 0.684 58.914 58.200 0.050 0.000 0.963 481 S CB 0.275 63.534 63.200 0.099 0.000 0.827 481 S HN 0.793 nan 8.310 nan 0.000 0.481 482 A N -0.057 122.812 122.820 0.083 0.000 2.599 482 A HA 0.647 4.964 4.320 -0.004 0.000 0.294 482 A C -1.725 175.948 177.584 0.148 0.000 1.055 482 A CA -0.728 51.343 52.037 0.057 0.000 0.683 482 A CB 0.718 19.689 19.000 -0.048 0.000 1.278 482 A HN 0.315 nan 8.150 nan 0.000 0.412 483 I N 1.490 122.126 120.570 0.111 0.000 2.389 483 I HA 0.364 4.532 4.170 -0.004 0.000 0.288 483 I C -1.022 175.197 176.117 0.171 0.000 0.999 483 I CA -0.523 60.870 61.300 0.154 0.000 1.129 483 I CB 1.669 39.716 38.000 0.078 0.000 1.288 483 I HN 0.710 nan 8.210 nan 0.000 0.444 484 Y N 5.797 126.170 120.300 0.121 0.000 2.331 484 Y HA 0.349 4.896 4.550 -0.004 0.000 0.338 484 Y C -0.370 175.574 175.900 0.072 0.000 0.992 484 Y CA -0.528 57.623 58.100 0.084 0.000 1.121 484 Y CB 1.087 39.625 38.460 0.131 0.000 1.184 484 Y HN 0.474 nan 8.280 nan 0.000 0.469 485 D N 8.548 128.637 120.400 -0.519 0.000 2.317 485 D HA 0.230 4.868 4.640 -0.004 0.000 0.234 485 D C -1.985 173.950 176.300 -0.608 0.000 1.112 485 D CA -2.446 51.326 54.000 -0.381 0.000 0.840 485 D CB 2.014 42.663 40.800 -0.250 0.000 1.078 485 D HN 0.373 nan 8.370 nan 0.000 0.486 486 P HA -0.031 nan 4.420 nan 0.000 0.227 486 P C 0.519 177.808 177.300 -0.019 0.000 1.161 486 P CA 0.658 63.775 63.100 0.027 0.000 0.788 486 P CB 0.571 32.382 31.700 0.184 0.000 0.822 487 N N 1.056 119.720 118.700 -0.059 0.000 2.080 487 N HA -0.126 4.611 4.740 -0.004 0.000 0.189 487 N C 1.027 176.509 175.510 -0.047 0.000 1.036 487 N CA 1.473 54.502 53.050 -0.035 0.000 0.846 487 N CB -0.391 38.077 38.487 -0.033 0.000 1.015 487 N HN 0.241 nan 8.380 nan 0.000 0.423 488 D N -0.140 120.205 120.400 -0.090 0.000 2.440 488 D HA 0.011 4.649 4.640 -0.004 0.000 0.216 488 D C -0.447 175.792 176.300 -0.102 0.000 1.150 488 D CA -0.038 53.916 54.000 -0.076 0.000 0.832 488 D CB -0.236 40.524 40.800 -0.066 0.000 0.992 488 D HN 0.141 nan 8.370 nan 0.000 0.502 489 Q N 0.006 119.706 119.800 -0.167 0.000 2.481 489 Q HA -0.174 4.163 4.340 -0.004 0.000 0.272 489 Q C -0.420 175.469 176.000 -0.185 0.000 1.157 489 Q CA 1.253 56.963 55.803 -0.155 0.000 0.935 489 Q CB -2.642 26.125 28.738 0.049 0.000 1.338 489 Q HN 0.663 nan 8.270 nan 0.000 0.494 490 T N -3.201 111.176 114.554 -0.296 0.000 2.940 490 T HA 0.865 5.212 4.350 -0.004 0.000 0.288 490 T C -0.105 174.458 174.700 -0.228 0.000 1.033 490 T CA -0.312 61.681 62.100 -0.179 0.000 1.033 490 T CB 2.489 71.288 68.868 -0.116 0.000 1.079 490 T HN 0.400 nan 8.240 nan 0.000 0.496 491 A N 1.663 124.437 122.820 -0.075 0.000 2.430 491 A HA 0.856 5.173 4.320 -0.004 0.000 0.300 491 A C -0.566 177.007 177.584 -0.018 0.000 1.124 491 A CA -1.261 50.766 52.037 -0.017 0.000 0.766 491 A CB 1.399 20.450 19.000 0.084 0.000 1.328 491 A HN 0.847 nan 8.150 nan 0.000 0.424 492 R N 0.917 121.414 120.500 -0.005 0.000 2.480 492 R HA 0.540 4.877 4.340 -0.004 0.000 0.306 492 R C -1.335 174.959 176.300 -0.011 0.000 0.958 492 R CA -0.576 55.517 56.100 -0.012 0.000 0.861 492 R CB 2.179 32.471 30.300 -0.014 0.000 1.171 492 R HN 0.651 nan 8.270 nan 0.000 0.445 493 K N 1.055 121.443 120.400 -0.020 0.000 2.378 493 K HA 0.274 4.591 4.320 -0.004 0.000 0.252 493 K C -0.437 176.147 176.600 -0.026 0.000 0.931 493 K CA -0.570 55.702 56.287 -0.025 0.000 0.794 493 K CB 2.354 34.836 32.500 -0.030 0.000 1.181 493 K HN 0.657 nan 8.250 nan 0.000 0.425 494 S N 2.162 117.846 115.700 -0.028 0.000 2.585 494 S HA 0.356 4.823 4.470 -0.004 0.000 0.277 494 S C -0.325 174.260 174.600 -0.024 0.000 1.241 494 S CA -0.703 57.478 58.200 -0.032 0.000 1.041 494 S CB 1.285 64.459 63.200 -0.045 0.000 0.987 494 S HN 0.556 nan 8.310 nan 0.000 0.512 495 Q N 0.803 120.588 119.800 -0.024 0.000 2.445 495 Q HA 0.395 4.733 4.340 -0.004 0.000 0.281 495 Q C -0.723 175.266 176.000 -0.018 0.000 1.101 495 Q CA -1.223 54.569 55.803 -0.018 0.000 0.833 495 Q CB 1.837 30.565 28.738 -0.017 0.000 1.416 495 Q HN 0.847 nan 8.270 nan 0.000 0.451 496 K N 0.236 120.628 120.400 -0.012 0.000 2.380 496 K HA 0.049 4.367 4.320 -0.004 0.000 0.267 496 K C -0.503 176.090 176.600 -0.012 0.000 0.990 496 K CA 0.120 56.402 56.287 -0.009 0.000 0.946 496 K CB 0.633 33.130 32.500 -0.005 0.000 0.937 496 K HN 0.519 nan 8.250 nan 0.000 0.491 497 E N 3.319 123.514 120.200 -0.009 0.000 2.141 497 E HA 0.199 4.546 4.350 -0.004 0.000 0.259 497 E C -0.953 175.641 176.600 -0.010 0.000 0.883 497 E CA -0.663 55.730 56.400 -0.012 0.000 0.744 497 E CB 0.804 30.497 29.700 -0.012 0.000 1.150 497 E HN 0.542 nan 8.360 nan 0.000 0.420 498 I N 4.887 125.448 120.570 -0.015 0.000 2.471 498 I HA -0.000 4.167 4.170 -0.004 0.000 0.286 498 I C 1.155 177.256 176.117 -0.027 0.000 1.079 498 I CA -0.042 61.246 61.300 -0.020 0.000 1.398 498 I CB 1.161 39.147 38.000 -0.022 0.000 1.403 498 I HN 0.516 nan 8.210 nan 0.000 0.530 499 V N 2.341 122.235 119.914 -0.034 0.000 3.556 499 V HA 0.680 4.798 4.120 -0.004 0.000 0.287 499 V C 0.540 176.595 176.094 -0.064 0.000 1.422 499 V CA 0.302 62.576 62.300 -0.044 0.000 1.038 499 V CB -0.134 31.664 31.823 -0.042 0.000 0.850 499 V HN 0.893 nan 8.190 nan 0.000 0.437 500 G N 0.397 109.155 108.800 -0.069 0.000 2.328 500 G HA2 0.287 4.245 3.960 -0.004 0.000 0.295 500 G HA3 0.287 4.245 3.960 -0.004 0.000 0.295 500 G C -1.705 173.136 174.900 -0.099 0.000 1.413 500 G CA -0.202 44.840 45.100 -0.095 0.000 0.817 500 G HN 0.180 nan 8.290 nan 0.000 0.546 501 N N 1.021 119.649 118.700 -0.120 0.000 2.765 501 N HA 0.301 5.038 4.740 -0.004 0.000 0.277 501 N C -1.468 173.946 175.510 -0.160 0.000 1.750 501 N CA -1.649 51.335 53.050 -0.110 0.000 0.827 501 N CB 1.694 40.138 38.487 -0.072 0.000 1.200 501 N HN 0.235 nan 8.380 nan 0.000 0.494 502 P HA -0.059 nan 4.420 nan 0.000 0.216 502 P C 0.712 177.891 177.300 -0.200 0.000 1.153 502 P CA 1.039 63.876 63.100 -0.439 0.000 0.844 502 P CB 0.279 31.290 31.700 -1.147 0.000 0.787 503 V N -3.444 116.405 119.914 -0.109 0.000 3.126 503 V HA 0.712 4.829 4.120 -0.004 0.000 0.314 503 V C -0.022 176.090 176.094 0.031 0.000 1.138 503 V CA -1.021 61.310 62.300 0.051 0.000 1.034 503 V CB 1.396 33.291 31.823 0.119 0.000 1.075 503 V HN 0.166 nan 8.190 nan 0.000 0.442 504 S N 0.462 116.190 115.700 0.046 0.000 2.617 504 S HA 0.315 4.782 4.470 -0.004 0.000 0.269 504 S C 0.975 175.591 174.600 0.026 0.000 1.292 504 S CA 0.256 58.473 58.200 0.028 0.000 1.010 504 S CB 1.160 64.378 63.200 0.031 0.000 0.944 504 S HN 1.100 nan 8.310 nan 0.000 0.536 505 K N 0.819 121.230 120.400 0.018 0.000 2.034 505 K HA -0.255 4.062 4.320 -0.004 0.000 0.214 505 K C 1.084 177.695 176.600 0.018 0.000 1.051 505 K CA 2.423 58.720 56.287 0.017 0.000 0.931 505 K CB -0.582 31.926 32.500 0.012 0.000 0.715 505 K HN 0.729 nan 8.250 nan 0.000 0.446 506 D N -0.200 120.210 120.400 0.017 0.000 2.144 506 D HA -0.085 4.552 4.640 -0.004 0.000 0.200 506 D C 1.744 178.048 176.300 0.008 0.000 0.978 506 D CA 1.311 55.320 54.000 0.015 0.000 0.833 506 D CB -0.164 40.647 40.800 0.018 0.000 0.961 506 D HN 0.394 nan 8.370 nan 0.000 0.470 507 A N 0.817 123.642 122.820 0.009 0.000 1.883 507 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 507 A C 2.292 179.865 177.584 -0.018 0.000 1.186 507 A CA 2.335 54.366 52.037 -0.011 0.000 0.624 507 A CB -0.930 18.073 19.000 0.005 0.000 0.822 507 A HN 0.238 nan 8.150 nan 0.000 0.444 508 A N -0.773 122.056 122.820 0.015 0.000 1.883 508 A HA -0.096 4.221 4.320 -0.004 0.000 0.217 508 A C 2.467 180.055 177.584 0.007 0.000 1.186 508 A CA 2.159 54.212 52.037 0.027 0.000 0.624 508 A CB -1.018 18.012 19.000 0.051 0.000 0.822 508 A HN 0.451 nan 8.150 nan 0.000 0.444 509 S N -0.671 115.033 115.700 0.007 0.000 2.359 509 S HA -0.183 4.284 4.470 -0.004 0.000 0.222 509 S C 1.880 176.477 174.600 -0.006 0.000 1.038 509 S CA 1.702 59.906 58.200 0.007 0.000 1.051 509 S CB -0.473 62.734 63.200 0.012 0.000 0.944 509 S HN 0.456 nan 8.310 nan 0.000 0.433 510 L N 1.439 122.650 121.223 -0.021 0.000 2.131 510 L HA -0.083 4.254 4.340 -0.004 0.000 0.210 510 L C 2.302 179.105 176.870 -0.110 0.000 1.092 510 L CA 1.685 56.502 54.840 -0.038 0.000 0.759 510 L CB -1.175 40.869 42.059 -0.025 0.000 0.903 510 L HN 0.272 nan 8.230 nan 0.000 0.435 511 T N -0.688 113.778 114.554 -0.147 0.000 2.674 511 T HA -0.207 4.141 4.350 -0.004 0.000 0.265 511 T C 1.987 176.622 174.700 -0.109 0.000 1.039 511 T CA 1.629 63.596 62.100 -0.221 0.000 1.150 511 T CB -0.203 68.570 68.868 -0.157 0.000 0.864 511 T HN 0.345 nan 8.240 nan 0.000 0.427 512 R N 0.585 121.070 120.500 -0.024 0.000 2.105 512 R HA -0.094 4.244 4.340 -0.004 0.000 0.239 512 R C 2.734 179.060 176.300 0.043 0.000 1.135 512 R CA 1.686 57.802 56.100 0.027 0.000 0.967 512 R CB -0.854 29.465 30.300 0.031 0.000 0.861 512 R HN 0.385 nan 8.270 nan 0.000 0.442 513 T N 1.153 115.721 114.554 0.025 0.000 2.622 513 T HA -0.146 4.201 4.350 -0.004 0.000 0.266 513 T C 1.418 176.165 174.700 0.079 0.000 1.047 513 T CA 1.914 64.043 62.100 0.048 0.000 1.159 513 T CB -0.432 68.460 68.868 0.040 0.000 0.863 513 T HN 0.348 nan 8.240 nan 0.000 0.422 514 N N 0.775 119.502 118.700 0.045 0.000 2.272 514 N HA 0.034 4.771 4.740 -0.004 0.000 0.185 514 N C 1.787 177.498 175.510 0.334 0.000 1.014 514 N CA 0.923 54.046 53.050 0.122 0.000 0.870 514 N CB -0.346 38.074 38.487 -0.113 0.000 0.975 514 N HN 0.379 nan 8.380 nan 0.000 0.433 515 M N -0.406 119.369 119.600 0.291 0.000 2.296 515 M HA -0.074 4.403 4.480 -0.004 0.000 0.265 515 M C 1.535 177.953 176.300 0.196 0.000 1.064 515 M CA 0.813 56.319 55.300 0.342 0.000 1.109 515 M CB 0.046 32.786 32.600 0.233 0.000 1.396 515 M HN 0.024 nan 8.290 nan 0.000 0.430 516 V N 0.615 120.619 119.914 0.149 0.000 2.358 516 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 516 V C 2.215 178.387 176.094 0.131 0.000 1.047 516 V CA 1.452 63.821 62.300 0.116 0.000 1.035 516 V CB -0.715 31.164 31.823 0.093 0.000 0.658 516 V HN 0.480 nan 8.190 nan 0.000 0.452 517 L N -0.211 121.107 121.223 0.159 0.000 2.191 517 L HA -0.140 4.197 4.340 -0.004 0.000 0.212 517 L C 2.448 179.414 176.870 0.161 0.000 1.103 517 L CA 0.822 55.761 54.840 0.165 0.000 0.769 517 L CB -0.648 41.525 42.059 0.189 0.000 0.908 517 L HN 0.228 nan 8.230 nan 0.000 0.438 518 V N 0.163 120.168 119.914 0.151 0.000 2.392 518 V HA -0.239 3.878 4.120 -0.004 0.000 0.249 518 V C 2.413 178.560 176.094 0.088 0.000 1.059 518 V CA 2.101 64.450 62.300 0.080 0.000 1.051 518 V CB -0.939 30.886 31.823 0.003 0.000 0.658 518 V HN 0.601 nan 8.190 nan 0.000 0.455 519 G N -0.630 108.231 108.800 0.102 0.000 2.545 519 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.212 519 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.212 519 G C 1.667 176.689 174.900 0.203 0.000 1.144 519 G CA 1.020 46.185 45.100 0.108 0.000 0.813 519 G HN 0.554 nan 8.290 nan 0.000 0.531 520 T N -2.120 112.549 114.554 0.191 0.000 3.044 520 T HA 0.072 4.420 4.350 -0.004 0.000 0.255 520 T C 0.874 175.670 174.700 0.159 0.000 1.073 520 T CA 0.243 62.484 62.100 0.234 0.000 1.125 520 T CB 0.045 69.003 68.868 0.149 0.000 0.908 520 T HN 0.064 nan 8.240 nan 0.000 0.480 521 D N 4.127 124.578 120.400 0.086 0.000 2.349 521 D HA 0.080 4.718 4.640 -0.004 0.000 0.266 521 D C -1.396 174.743 176.300 -0.269 0.000 1.293 521 D CA -1.750 52.244 54.000 -0.011 0.000 0.926 521 D CB 1.604 42.471 40.800 0.112 0.000 1.090 521 D HN 0.166 nan 8.370 nan 0.000 0.502 522 P HA -0.060 nan 4.420 nan 0.000 0.233 522 P C 1.121 178.154 177.300 -0.444 0.000 1.167 522 P CA 0.273 62.743 63.100 -1.050 0.000 0.770 522 P CB 0.667 31.921 31.700 -0.742 0.000 0.837 523 V N -2.516 117.226 119.914 -0.286 0.000 2.908 523 V HA 0.031 4.148 4.120 -0.004 0.000 0.240 523 V C 1.914 177.759 176.094 -0.415 0.000 1.117 523 V CA 1.108 63.189 62.300 -0.365 0.000 1.133 523 V CB -0.757 30.732 31.823 -0.556 0.000 0.857 523 V HN -0.088 nan 8.190 nan 0.000 0.478 524 Y N 1.078 121.365 120.300 -0.021 0.000 2.522 524 Y HA 0.488 5.036 4.550 -0.004 0.000 0.277 524 Y C 1.911 177.924 175.900 0.189 0.000 1.104 524 Y CA -0.099 58.032 58.100 0.052 0.000 1.260 524 Y CB -0.481 37.980 38.460 0.002 0.000 1.151 524 Y HN 0.240 nan 8.280 nan 0.000 0.539 525 G N 0.752 109.683 108.800 0.218 0.000 2.272 525 G HA2 0.139 4.096 3.960 -0.004 0.000 0.247 525 G HA3 0.139 4.096 3.960 -0.004 0.000 0.247 525 G C 1.045 176.017 174.900 0.120 0.000 1.272 525 G CA 0.491 45.685 45.100 0.157 0.000 0.921 525 G HN 0.396 nan 8.290 nan 0.000 0.495 526 T N 0.285 114.871 114.554 0.054 0.000 3.072 526 T HA 0.003 4.351 4.350 -0.004 0.000 0.266 526 T C 1.552 176.241 174.700 -0.019 0.000 1.127 526 T CA 0.788 62.873 62.100 -0.024 0.000 1.107 526 T CB -0.035 68.766 68.868 -0.112 0.000 0.910 526 T HN 0.401 nan 8.240 nan 0.000 0.513 527 M N 0.051 119.659 119.600 0.014 0.000 2.596 527 M HA 0.366 4.844 4.480 -0.004 0.000 0.364 527 M C -0.636 175.663 176.300 -0.000 0.000 1.158 527 M CA -0.664 54.634 55.300 -0.003 0.000 0.940 527 M CB 0.599 33.198 32.600 -0.002 0.000 1.388 527 M HN 0.196 nan 8.290 nan 0.000 0.522 528 Y N 1.695 121.915 120.300 -0.132 0.000 2.335 528 Y HA 0.279 4.827 4.550 -0.004 0.000 0.331 528 Y C 0.015 175.718 175.900 -0.329 0.000 1.094 528 Y CA -0.163 57.812 58.100 -0.209 0.000 1.253 528 Y CB 0.539 38.857 38.460 -0.237 0.000 1.203 528 Y HN 0.084 nan 8.280 nan 0.000 0.508 529 N N 4.153 122.423 118.700 -0.717 0.000 2.485 529 N HA 0.117 4.855 4.740 -0.004 0.000 0.243 529 N C 0.064 175.187 175.510 -0.645 0.000 0.987 529 N CA -0.102 52.631 53.050 -0.528 0.000 0.940 529 N CB 0.231 38.516 38.487 -0.336 0.000 1.122 529 N HN 0.810 nan 8.380 nan 0.000 0.509 530 H N 0.805 119.813 119.070 -0.103 0.000 2.423 530 H HA -0.001 4.553 4.556 -0.004 0.000 0.297 530 H C 1.503 176.822 175.328 -0.016 0.000 1.075 530 H CA 1.481 57.576 56.048 0.078 0.000 1.342 530 H CB 0.504 30.363 29.762 0.161 0.000 1.395 530 H HN 0.450 nan 8.280 nan 0.000 0.530 531 S N -0.448 115.274 115.700 0.038 0.000 2.402 531 S HA -0.136 4.331 4.470 -0.004 0.000 0.229 531 S C 2.158 176.732 174.600 -0.044 0.000 1.021 531 S CA 1.600 59.801 58.200 0.002 0.000 0.974 531 S CB -0.161 63.030 63.200 -0.015 0.000 0.800 531 S HN 0.743 nan 8.310 nan 0.000 0.484 532 T N -2.944 111.540 114.554 -0.118 0.000 2.990 532 T HA 0.429 4.776 4.350 -0.004 0.000 0.249 532 T C 1.593 176.209 174.700 -0.141 0.000 1.039 532 T CA 0.880 62.905 62.100 -0.126 0.000 1.036 532 T CB 0.195 68.972 68.868 -0.152 0.000 0.994 532 T HN 0.488 nan 8.240 nan 0.000 0.489 533 G N 1.011 109.671 108.800 -0.233 0.000 2.184 533 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.264 533 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.264 533 G C -0.018 174.718 174.900 -0.273 0.000 0.975 533 G CA 0.535 45.531 45.100 -0.173 0.000 0.642 533 G HN 0.748 nan 8.290 nan 0.000 0.536 534 K N 0.358 120.534 120.400 -0.373 0.000 2.295 534 K HA 0.681 4.998 4.320 -0.004 0.000 0.239 534 K C -2.478 173.910 176.600 -0.353 0.000 0.991 534 K CA -2.282 53.852 56.287 -0.254 0.000 0.845 534 K CB 1.715 34.130 32.500 -0.142 0.000 1.197 534 K HN -0.068 nan 8.250 nan 0.000 0.441 535 P HA -0.050 nan 4.420 nan 0.000 0.268 535 P C 0.250 177.462 177.300 -0.146 0.000 1.208 535 P CA 0.084 63.106 63.100 -0.130 0.000 0.777 535 P CB 0.482 32.161 31.700 -0.036 0.000 0.875 536 T N -1.381 113.092 114.554 -0.134 0.000 2.803 536 T HA -0.058 4.290 4.350 -0.004 0.000 0.269 536 T C 0.713 175.354 174.700 -0.099 0.000 1.052 536 T CA 0.978 63.003 62.100 -0.125 0.000 1.136 536 T CB -0.490 68.311 68.868 -0.111 0.000 0.864 536 T HN 0.158 nan 8.240 nan 0.000 0.467 537 V N 2.906 122.777 119.914 -0.071 0.000 2.334 537 V HA 0.562 4.680 4.120 -0.004 0.000 0.281 537 V C -0.065 176.001 176.094 -0.047 0.000 1.016 537 V CA -0.672 61.593 62.300 -0.058 0.000 0.832 537 V CB 0.941 32.743 31.823 -0.034 0.000 0.999 537 V HN 0.697 nan 8.190 nan 0.000 0.439 538 T N 1.724 116.245 114.554 -0.055 0.000 2.903 538 T HA 0.789 5.137 4.350 -0.004 0.000 0.299 538 T C -0.934 173.743 174.700 -0.038 0.000 1.093 538 T CA -0.833 61.243 62.100 -0.040 0.000 1.002 538 T CB 2.151 70.990 68.868 -0.047 0.000 1.127 538 T HN 0.176 nan 8.240 nan 0.000 0.488 539 V N 2.450 122.352 119.914 -0.020 0.000 2.482 539 V HA 0.431 4.548 4.120 -0.004 0.000 0.295 539 V C -2.518 173.572 176.094 -0.007 0.000 1.026 539 V CA -2.128 60.162 62.300 -0.016 0.000 0.856 539 V CB 1.428 33.250 31.823 -0.002 0.000 1.001 539 V HN 0.801 nan 8.190 nan 0.000 0.424 540 P HA -0.030 nan 4.420 nan 0.000 0.257 540 P C 1.108 178.410 177.300 0.002 0.000 1.144 540 P CA 1.793 64.889 63.100 -0.008 0.000 0.761 540 P CB 0.110 31.803 31.700 -0.011 0.000 0.734 541 G N 2.075 110.878 108.800 0.005 0.000 2.166 541 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.260 541 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.260 541 G C -0.032 174.879 174.900 0.018 0.000 0.986 541 G CA -0.001 45.106 45.100 0.011 0.000 0.683 541 G HN 0.614 nan 8.290 nan 0.000 0.527 542 Q N -0.371 119.441 119.800 0.020 0.000 2.377 542 Q HA 0.435 4.773 4.340 -0.004 0.000 0.271 542 Q C -0.614 175.403 176.000 0.028 0.000 1.077 542 Q CA -1.030 54.790 55.803 0.029 0.000 0.820 542 Q CB 1.153 29.913 28.738 0.037 0.000 1.347 542 Q HN 0.230 nan 8.270 nan 0.000 0.444 543 N N 0.794 119.515 118.700 0.034 0.000 2.499 543 N HA 0.284 5.021 4.740 -0.004 0.000 0.281 543 N C -1.104 174.431 175.510 0.042 0.000 1.098 543 N CA -0.066 53.007 53.050 0.039 0.000 0.979 543 N CB 1.444 39.956 38.487 0.043 0.000 1.121 543 N HN 0.194 nan 8.380 nan 0.000 0.466 544 V N 1.126 121.064 119.914 0.041 0.000 2.409 544 V HA 0.479 4.596 4.120 -0.004 0.000 0.291 544 V C 0.177 176.299 176.094 0.048 0.000 1.020 544 V CA -1.192 61.132 62.300 0.041 0.000 0.848 544 V CB 1.306 33.145 31.823 0.027 0.000 0.990 544 V HN 0.745 nan 8.190 nan 0.000 0.430 545 A N 6.861 129.710 122.820 0.049 0.000 2.404 545 A HA 0.726 5.043 4.320 -0.004 0.000 0.273 545 A C -0.486 177.126 177.584 0.047 0.000 1.144 545 A CA 0.050 52.122 52.037 0.059 0.000 0.806 545 A CB -0.113 18.920 19.000 0.054 0.000 1.080 545 A HN 0.802 nan 8.150 nan 0.000 0.509 546 L N 1.910 123.173 121.223 0.066 0.000 2.354 546 L HA 0.779 5.116 4.340 -0.004 0.000 0.264 546 L C -0.225 176.672 176.870 0.046 0.000 1.008 546 L CA -0.961 53.904 54.840 0.042 0.000 0.819 546 L CB 2.455 44.535 42.059 0.035 0.000 1.339 546 L HN 0.687 nan 8.230 nan 0.000 0.420 547 K N 0.865 121.277 120.400 0.018 0.000 2.561 547 K HA 0.454 4.771 4.320 -0.004 0.000 0.254 547 K C -1.014 175.597 176.600 0.018 0.000 0.942 547 K CA -0.381 55.897 56.287 -0.016 0.000 0.818 547 K CB 1.850 34.365 32.500 0.026 0.000 1.306 547 K HN 0.624 nan 8.250 nan 0.000 0.435 548 S N 1.114 116.804 115.700 -0.017 0.000 2.687 548 S HA 0.907 5.375 4.470 -0.004 0.000 0.283 548 S C 0.105 174.720 174.600 0.026 0.000 1.170 548 S CA -0.447 57.766 58.200 0.021 0.000 1.008 548 S CB 1.661 64.856 63.200 -0.007 0.000 1.026 548 S HN 0.767 nan 8.310 nan 0.000 0.541 549 G N -0.036 108.794 108.800 0.049 0.000 2.731 549 G HA2 0.567 4.524 3.960 -0.004 0.000 0.298 549 G HA3 0.567 4.524 3.960 -0.004 0.000 0.298 549 G C -1.412 173.469 174.900 -0.031 0.000 1.424 549 G CA -0.697 44.423 45.100 0.033 0.000 1.029 549 G HN 0.733 nan 8.290 nan 0.000 0.518 550 T N 0.850 115.345 114.554 -0.098 0.000 2.930 550 T HA 0.667 5.014 4.350 -0.004 0.000 0.313 550 T C -0.033 174.564 174.700 -0.172 0.000 1.019 550 T CA -0.198 61.749 62.100 -0.255 0.000 1.004 550 T CB 1.370 70.052 68.868 -0.311 0.000 0.987 550 T HN 1.041 nan 8.240 nan 0.000 0.456 551 A N 3.463 126.178 122.820 -0.176 0.000 2.330 551 A HA 0.687 5.004 4.320 -0.004 0.000 0.327 551 A C -0.050 177.475 177.584 -0.098 0.000 1.155 551 A CA -0.806 51.177 52.037 -0.091 0.000 0.803 551 A CB 0.866 19.852 19.000 -0.024 0.000 1.208 551 A HN 0.749 nan 8.150 nan 0.000 0.477 552 Q N 0.796 120.480 119.800 -0.194 0.000 2.327 552 Q HA 0.413 4.750 4.340 -0.004 0.000 0.254 552 Q C -0.758 175.142 176.000 -0.167 0.000 0.952 552 Q CA 0.205 55.817 55.803 -0.318 0.000 0.884 552 Q CB 1.151 29.514 28.738 -0.625 0.000 1.224 552 Q HN 0.684 nan 8.270 nan 0.000 0.422 553 I N 1.836 122.361 120.570 -0.075 0.000 2.396 553 I HA 0.307 4.475 4.170 -0.004 0.000 0.292 553 I C 0.294 176.550 176.117 0.233 0.000 0.999 553 I CA -0.631 60.710 61.300 0.068 0.000 1.310 553 I CB 1.325 39.315 38.000 -0.016 0.000 1.404 553 I HN 0.611 nan 8.210 nan 0.000 0.496 554 A N 5.146 128.106 122.820 0.233 0.000 2.406 554 A HA 0.098 4.416 4.320 -0.004 0.000 0.243 554 A C 0.315 177.911 177.584 0.019 0.000 1.082 554 A CA -0.338 51.754 52.037 0.092 0.000 0.786 554 A CB 0.113 19.116 19.000 0.004 0.000 1.029 554 A HN 0.748 nan 8.150 nan 0.000 0.495 561 Y N 0.013 120.306 120.300 -0.011 0.000 2.528 561 Y HA 0.701 5.249 4.550 -0.004 0.000 0.335 561 Y C 0.787 176.656 175.900 -0.051 0.000 1.093 561 Y CA -0.791 57.291 58.100 -0.031 0.000 1.134 561 Y CB 1.570 40.012 38.460 -0.030 0.000 1.253 561 Y HN 0.345 nan 8.280 nan 0.000 0.478 562 L N 1.961 123.248 121.223 0.106 0.000 2.461 562 L HA 0.159 4.497 4.340 -0.004 0.000 0.272 562 L C 0.775 177.617 176.870 -0.047 0.000 1.197 562 L CA -0.261 54.580 54.840 0.001 0.000 0.836 562 L CB 0.497 42.532 42.059 -0.040 0.000 1.105 562 L HN 0.665 nan 8.230 nan 0.000 0.477 563 V N -0.869 119.019 119.914 -0.044 0.000 3.176 563 V HA 0.376 4.494 4.120 -0.004 0.000 0.332 563 V C 0.760 176.826 176.094 -0.047 0.000 1.414 563 V CA -0.167 62.108 62.300 -0.041 0.000 1.133 563 V CB -0.144 31.679 31.823 -0.000 0.000 1.088 563 V HN 0.724 nan 8.190 nan 0.000 0.473 564 G N -0.075 108.678 108.800 -0.079 0.000 2.634 564 G HA2 0.420 4.378 3.960 -0.004 0.000 0.255 564 G HA3 0.420 4.378 3.960 -0.004 0.000 0.255 564 G C 0.531 175.411 174.900 -0.033 0.000 1.205 564 G CA -0.476 44.594 45.100 -0.050 0.000 0.884 564 G HN 0.294 nan 8.290 nan 0.000 0.549 565 L N 0.058 121.308 121.223 0.045 0.000 2.240 565 L HA -0.007 4.331 4.340 -0.004 0.000 0.211 565 L C 2.985 180.001 176.870 0.244 0.000 1.106 565 L CA 1.639 56.575 54.840 0.158 0.000 0.793 565 L CB -0.254 41.878 42.059 0.121 0.000 0.927 565 L HN 0.754 nan 8.230 nan 0.000 0.446 566 T N -5.502 109.124 114.554 0.120 0.000 3.081 566 T HA 0.008 4.356 4.350 -0.004 0.000 0.250 566 T C 0.632 175.387 174.700 0.091 0.000 1.100 566 T CA -0.203 61.989 62.100 0.154 0.000 1.038 566 T CB -0.249 68.647 68.868 0.047 0.000 0.962 566 T HN 0.006 nan 8.240 nan 0.000 0.516 567 D N 2.264 122.573 120.400 -0.151 0.000 2.662 567 D HA 0.242 4.880 4.640 -0.004 0.000 0.228 567 D C -1.007 174.893 176.300 -0.667 0.000 1.093 567 D CA 0.293 54.095 54.000 -0.330 0.000 1.075 567 D CB -0.738 39.877 40.800 -0.310 0.000 1.122 567 D HN 0.541 nan 8.370 nan 0.000 0.475 568 Y N -0.754 119.455 120.300 -0.152 0.000 2.562 568 Y HA 0.464 5.011 4.550 -0.004 0.000 0.345 568 Y C 0.090 175.742 175.900 -0.415 0.000 1.045 568 Y CA -1.159 56.709 58.100 -0.387 0.000 1.028 568 Y CB 1.541 39.538 38.460 -0.771 0.000 1.297 568 Y HN -0.130 nan 8.280 nan 0.000 0.463 569 I N 3.087 123.483 120.570 -0.290 0.000 2.330 569 I HA 0.318 4.485 4.170 -0.004 0.000 0.289 569 I C -1.236 174.622 176.117 -0.433 0.000 1.001 569 I CA -0.344 60.798 61.300 -0.263 0.000 1.193 569 I CB 0.564 38.472 38.000 -0.155 0.000 1.345 569 I HN 0.352 nan 8.210 nan 0.000 0.461 570 F N 4.719 124.497 119.950 -0.286 0.000 2.408 570 F HA 0.545 5.070 4.527 -0.004 0.000 0.344 570 F C 0.686 176.312 175.800 -0.289 0.000 1.112 570 F CA -0.299 57.461 58.000 -0.400 0.000 1.096 570 F CB 1.666 40.074 39.000 -0.986 0.000 1.129 570 F HN 0.437 nan 8.300 nan 0.000 0.486 571 S N 1.698 117.401 115.700 0.004 0.000 2.651 571 S HA 0.979 5.446 4.470 -0.004 0.000 0.279 571 S C -1.160 173.491 174.600 0.085 0.000 1.148 571 S CA -0.838 57.358 58.200 -0.006 0.000 0.837 571 S CB 2.065 65.253 63.200 -0.020 0.000 1.138 571 S HN 1.081 nan 8.310 nan 0.000 0.478 572 A N 0.316 123.185 122.820 0.083 0.000 2.566 572 A HA 0.771 5.089 4.320 -0.004 0.000 0.297 572 A C -1.359 176.340 177.584 0.191 0.000 1.059 572 A CA -0.647 51.471 52.037 0.135 0.000 0.691 572 A CB 1.488 20.560 19.000 0.119 0.000 1.282 572 A HN 1.716 nan 8.150 nan 0.000 0.401 573 V N 2.276 122.280 119.914 0.149 0.000 2.555 573 V HA 0.853 4.971 4.120 -0.004 0.000 0.302 573 V C -0.105 175.960 176.094 -0.049 0.000 1.038 573 V CA 0.336 62.642 62.300 0.010 0.000 0.887 573 V CB 1.888 33.459 31.823 -0.421 0.000 0.991 573 V HN 1.714 nan 8.190 nan 0.000 0.434 574 S N 7.142 122.817 115.700 -0.041 0.000 2.526 574 S HA 0.811 5.279 4.470 -0.004 0.000 0.293 574 S C -0.895 173.692 174.600 -0.021 0.000 1.092 574 S CA -0.865 57.325 58.200 -0.016 0.000 0.980 574 S CB 1.780 64.990 63.200 0.017 0.000 1.048 574 S HN 0.713 nan 8.310 nan 0.000 0.483 575 M N 3.229 122.829 119.600 -0.000 0.000 2.151 575 M HA 0.430 4.908 4.480 -0.004 0.000 0.290 575 M C -0.837 175.499 176.300 0.060 0.000 0.965 575 M CA -0.441 54.876 55.300 0.028 0.000 0.930 575 M CB 2.252 34.855 32.600 0.005 0.000 1.560 575 M HN 0.894 nan 8.290 nan 0.000 0.438 576 S N 2.837 118.601 115.700 0.107 0.000 2.538 576 S HA 0.815 5.283 4.470 -0.004 0.000 0.288 576 S C -3.043 171.644 174.600 0.145 0.000 1.108 576 S CA -1.540 56.733 58.200 0.121 0.000 0.971 576 S CB 2.053 65.330 63.200 0.129 0.000 1.041 576 S HN 0.381 nan 8.310 nan 0.000 0.483 577 P HA 0.300 nan 4.420 nan 0.000 0.278 577 P C 0.884 178.212 177.300 0.047 0.000 1.238 577 P CA -0.394 62.746 63.100 0.066 0.000 0.794 577 P CB 0.993 32.726 31.700 0.054 0.000 0.955 578 A N 3.127 125.974 122.820 0.046 0.000 1.927 578 A HA -0.259 4.058 4.320 -0.004 0.000 0.220 578 A C 1.921 179.525 177.584 0.035 0.000 1.185 578 A CA 2.053 54.115 52.037 0.042 0.000 0.639 578 A CB -1.228 17.800 19.000 0.047 0.000 0.820 578 A HN 0.546 nan 8.150 nan 0.000 0.451 579 E N -0.772 119.446 120.200 0.031 0.000 2.106 579 E HA -0.040 4.308 4.350 -0.004 0.000 0.192 579 E C 0.630 177.240 176.600 0.017 0.000 0.984 579 E CA 1.155 57.570 56.400 0.024 0.000 0.806 579 E CB 0.054 29.768 29.700 0.023 0.000 0.750 579 E HN 0.518 nan 8.360 nan 0.000 0.458 580 N N -0.252 118.456 118.700 0.013 0.000 2.751 580 N HA 0.172 4.909 4.740 -0.004 0.000 0.234 580 N C -2.981 172.521 175.510 -0.013 0.000 1.403 580 N CA -1.781 51.269 53.050 -0.000 0.000 0.747 580 N CB 0.748 39.233 38.487 -0.005 0.000 1.326 580 N HN -0.195 nan 8.380 nan 0.000 0.532 581 P HA 0.152 nan 4.420 nan 0.000 0.265 581 P C 0.049 177.290 177.300 -0.099 0.000 1.193 581 P CA 0.160 63.249 63.100 -0.017 0.000 0.765 581 P CB 0.988 32.693 31.700 0.010 0.000 0.823 582 D N 1.446 121.726 120.400 -0.200 0.000 2.388 582 D HA 0.127 4.764 4.640 -0.004 0.000 0.208 582 D C 0.069 175.877 176.300 -0.820 0.000 1.035 582 D CA 0.974 54.639 54.000 -0.559 0.000 0.875 582 D CB 0.221 40.533 40.800 -0.813 0.000 0.984 582 D HN 0.288 nan 8.370 nan 0.000 0.508 583 F N 0.286 120.255 119.950 0.031 0.000 2.588 583 F HA 0.492 5.016 4.527 -0.004 0.000 0.310 583 F C -0.280 175.539 175.800 0.032 0.000 1.082 583 F CA -0.949 57.072 58.000 0.036 0.000 0.929 583 F CB 2.006 41.023 39.000 0.029 0.000 1.254 583 F HN -0.377 nan 8.300 nan 0.000 0.455 584 I N 3.798 124.516 120.570 0.245 0.000 2.447 584 I HA 0.389 4.557 4.170 -0.004 0.000 0.287 584 I C -1.445 174.771 176.117 0.165 0.000 1.023 584 I CA -0.758 60.629 61.300 0.145 0.000 1.083 584 I CB 1.995 40.068 38.000 0.122 0.000 1.245 584 I HN 0.357 nan 8.210 nan 0.000 0.434 585 L N 7.705 129.002 121.223 0.124 0.000 2.322 585 L HA 0.533 4.871 4.340 -0.004 0.000 0.281 585 L C -1.580 175.420 176.870 0.217 0.000 1.014 585 L CA -0.373 54.559 54.840 0.153 0.000 0.815 585 L CB 1.314 43.428 42.059 0.093 0.000 1.247 585 L HN 0.454 nan 8.230 nan 0.000 0.421 586 Y N 4.840 125.213 120.300 0.122 0.000 2.329 586 Y HA 0.703 5.250 4.550 -0.004 0.000 0.328 586 Y C -1.470 174.531 175.900 0.168 0.000 0.992 586 Y CA -0.957 57.236 58.100 0.154 0.000 1.151 586 Y CB 1.640 40.256 38.460 0.259 0.000 1.150 586 Y HN 0.363 nan 8.280 nan 0.000 0.450 587 V N 5.102 124.900 119.914 -0.193 0.000 2.604 587 V HA 0.675 4.792 4.120 -0.004 0.000 0.305 587 V C -0.476 175.416 176.094 -0.337 0.000 1.043 587 V CA -0.603 61.603 62.300 -0.156 0.000 0.888 587 V CB 2.008 33.873 31.823 0.070 0.000 0.995 587 V HN 0.830 nan 8.190 nan 0.000 0.429 588 T N 0.923 115.301 114.554 -0.293 0.000 2.876 588 T HA 0.820 5.168 4.350 -0.004 0.000 0.289 588 T C -1.038 173.554 174.700 -0.180 0.000 1.014 588 T CA -0.757 61.184 62.100 -0.265 0.000 0.986 588 T CB 1.816 70.472 68.868 -0.353 0.000 1.021 588 T HN 0.366 nan 8.240 nan 0.000 0.458 589 V N 2.942 122.761 119.914 -0.159 0.000 2.482 589 V HA 0.485 4.603 4.120 -0.004 0.000 0.295 589 V C -0.375 175.660 176.094 -0.097 0.000 1.026 589 V CA -0.765 61.435 62.300 -0.166 0.000 0.856 589 V CB 1.481 33.165 31.823 -0.231 0.000 1.001 589 V HN 1.048 nan 8.190 nan 0.000 0.424 590 Q N 3.346 123.099 119.800 -0.079 0.000 2.271 590 Q HA 0.487 4.825 4.340 -0.004 0.000 0.258 590 Q C -0.285 175.693 176.000 -0.036 0.000 0.936 590 Q CA -0.454 55.329 55.803 -0.033 0.000 0.909 590 Q CB 1.093 29.849 28.738 0.030 0.000 1.253 590 Q HN 0.725 nan 8.270 nan 0.000 0.440 591 Q N 2.130 121.936 119.800 0.009 0.000 2.437 591 Q HA -0.193 4.145 4.340 -0.004 0.000 0.354 591 Q C -2.268 173.721 176.000 -0.019 0.000 1.402 591 Q CA 0.242 56.051 55.803 0.010 0.000 1.020 591 Q CB -1.024 27.685 28.738 -0.048 0.000 1.220 591 Q HN 0.530 nan 8.270 nan 0.000 0.368 592 P HA 0.020 nan 4.420 nan 0.000 0.277 592 P C -0.062 177.205 177.300 -0.055 0.000 1.271 592 P CA -0.041 63.033 63.100 -0.044 0.000 0.795 592 P CB 0.774 32.450 31.700 -0.041 0.000 1.101 593 E N -1.359 118.754 120.200 -0.145 0.000 2.330 593 E HA 0.024 4.372 4.350 -0.004 0.000 0.200 593 E C 0.187 176.473 176.600 -0.524 0.000 0.922 593 E CA 0.460 56.661 56.400 -0.332 0.000 0.935 593 E CB 0.201 29.641 29.700 -0.433 0.000 0.917 593 E HN 0.522 nan 8.360 nan 0.000 0.491 594 H N -0.507 118.547 119.070 -0.026 0.000 2.624 594 H HA 0.100 4.653 4.556 -0.004 0.000 0.233 594 H C -1.340 173.941 175.328 -0.079 0.000 1.376 594 H CA -0.416 55.606 56.048 -0.044 0.000 1.137 594 H CB -0.346 29.388 29.762 -0.046 0.000 1.867 594 H HN 0.097 nan 8.280 nan 0.000 0.547 595 Y N 2.772 122.957 120.300 -0.192 0.000 2.377 595 Y HA 0.258 4.806 4.550 -0.004 0.000 0.330 595 Y C 0.400 176.131 175.900 -0.280 0.000 1.108 595 Y CA -0.234 57.665 58.100 -0.334 0.000 1.308 595 Y CB 0.679 38.685 38.460 -0.757 0.000 1.216 595 Y HN 0.301 nan 8.280 nan 0.000 0.518 596 S N 2.298 117.498 115.700 -0.834 0.000 2.627 596 S HA 0.551 5.019 4.470 -0.004 0.000 0.283 596 S C 0.621 174.732 174.600 -0.815 0.000 1.127 596 S CA -0.467 57.364 58.200 -0.614 0.000 0.863 596 S CB 1.364 64.390 63.200 -0.290 0.000 1.121 596 S HN 0.878 nan 8.310 nan 0.000 0.479 597 G N 0.500 109.056 108.800 -0.406 0.000 2.421 597 G HA2 0.018 3.975 3.960 -0.004 0.000 0.217 597 G HA3 0.018 3.975 3.960 -0.004 0.000 0.217 597 G C 1.097 175.863 174.900 -0.223 0.000 1.143 597 G CA 0.619 45.567 45.100 -0.254 0.000 0.784 597 G HN 0.707 nan 8.290 nan 0.000 0.541 598 I N 0.244 120.691 120.570 -0.206 0.000 2.127 598 I HA -0.258 3.909 4.170 -0.004 0.000 0.241 598 I C 2.973 178.990 176.117 -0.166 0.000 1.075 598 I CA 1.368 62.571 61.300 -0.161 0.000 1.334 598 I CB -0.357 37.566 38.000 -0.128 0.000 1.040 598 I HN 0.205 nan 8.210 nan 0.000 0.405 599 Q N 0.219 119.909 119.800 -0.183 0.000 2.170 599 Q HA -0.227 4.111 4.340 -0.004 0.000 0.203 599 Q C 2.275 178.159 176.000 -0.192 0.000 0.976 599 Q CA 1.345 57.081 55.803 -0.112 0.000 0.858 599 Q CB -0.216 28.505 28.738 -0.028 0.000 0.907 599 Q HN 0.413 nan 8.270 nan 0.000 0.433 600 L N 0.194 121.270 121.223 -0.245 0.000 2.083 600 L HA -0.069 4.269 4.340 -0.004 0.000 0.209 600 L C 1.986 178.701 176.870 -0.258 0.000 1.083 600 L CA 2.174 56.827 54.840 -0.313 0.000 0.752 600 L CB -0.824 41.200 42.059 -0.059 0.000 0.899 600 L HN 0.143 nan 8.230 nan 0.000 0.433 601 G N -1.159 107.528 108.800 -0.188 0.000 2.402 601 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.216 601 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.216 601 G C 1.444 176.241 174.900 -0.170 0.000 1.162 601 G CA 0.730 45.738 45.100 -0.153 0.000 0.777 601 G HN 0.515 nan 8.290 nan 0.000 0.539 602 E N -0.602 119.496 120.200 -0.170 0.000 2.153 602 E HA -0.096 4.251 4.350 -0.004 0.000 0.194 602 E C 1.935 178.418 176.600 -0.194 0.000 0.988 602 E CA 0.748 57.059 56.400 -0.147 0.000 0.811 602 E CB -0.180 29.461 29.700 -0.099 0.000 0.746 602 E HN 0.519 nan 8.360 nan 0.000 0.466 603 F N 0.747 120.407 119.950 -0.483 0.000 2.118 603 F HA -0.013 4.511 4.527 -0.004 0.000 0.293 603 F C 2.088 177.637 175.800 -0.419 0.000 1.102 603 F CA 1.427 59.081 58.000 -0.576 0.000 1.247 603 F CB -0.324 37.962 39.000 -1.189 0.000 1.017 603 F HN -0.049 nan 8.300 nan 0.000 0.475 604 A N 0.492 123.061 122.820 -0.419 0.000 1.930 604 A HA -0.084 4.234 4.320 -0.004 0.000 0.215 604 A C 1.975 179.365 177.584 -0.323 0.000 1.176 604 A CA 1.444 53.241 52.037 -0.400 0.000 0.632 604 A CB -0.844 18.088 19.000 -0.113 0.000 0.819 604 A HN 0.498 nan 8.150 nan 0.000 0.445 605 N N 0.410 118.973 118.700 -0.230 0.000 2.058 605 N HA -0.089 4.649 4.740 -0.004 0.000 0.191 605 N C -0.791 174.643 175.510 -0.128 0.000 1.037 605 N CA 1.709 54.668 53.050 -0.151 0.000 0.848 605 N CB -1.851 36.569 38.487 -0.112 0.000 1.021 605 N HN 0.279 nan 8.380 nan 0.000 0.422 606 P HA -0.068 nan 4.420 nan 0.000 0.216 606 P C 1.591 178.944 177.300 0.089 0.000 1.150 606 P CA 0.914 64.032 63.100 0.030 0.000 0.843 606 P CB -0.002 31.778 31.700 0.132 0.000 0.787 607 I N -1.457 119.020 120.570 -0.155 0.000 2.179 607 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 607 I C 2.280 178.299 176.117 -0.164 0.000 1.088 607 I CA 1.469 62.661 61.300 -0.180 0.000 1.357 607 I CB -0.695 37.024 38.000 -0.468 0.000 1.051 607 I HN -0.100 nan 8.210 nan 0.000 0.409 608 L N 0.182 121.286 121.223 -0.197 0.000 2.141 608 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 608 L C 2.574 179.338 176.870 -0.175 0.000 1.094 608 L CA 1.141 55.852 54.840 -0.215 0.000 0.763 608 L CB -0.524 41.451 42.059 -0.139 0.000 0.908 608 L HN 0.304 nan 8.230 nan 0.000 0.437 609 E N 0.363 120.501 120.200 -0.103 0.000 2.077 609 E HA -0.264 4.083 4.350 -0.004 0.000 0.193 609 E C 2.304 178.858 176.600 -0.077 0.000 0.989 609 E CA 1.056 57.416 56.400 -0.067 0.000 0.800 609 E CB 0.177 29.852 29.700 -0.043 0.000 0.746 609 E HN 0.188 nan 8.360 nan 0.000 0.452 610 R N 0.284 120.740 120.500 -0.075 0.000 2.070 610 R HA -0.088 4.249 4.340 -0.004 0.000 0.233 610 R C 2.181 178.406 176.300 -0.125 0.000 1.137 610 R CA 1.673 57.721 56.100 -0.086 0.000 0.945 610 R CB -0.617 29.657 30.300 -0.044 0.000 0.845 610 R HN 0.243 nan 8.270 nan 0.000 0.430 611 A N -0.625 122.046 122.820 -0.248 0.000 1.883 611 A HA -0.222 4.095 4.320 -0.004 0.000 0.217 611 A C 2.206 179.596 177.584 -0.322 0.000 1.186 611 A CA 2.153 53.909 52.037 -0.468 0.000 0.624 611 A CB -1.144 17.228 19.000 -1.048 0.000 0.822 611 A HN 0.458 nan 8.150 nan 0.000 0.444 612 S N -0.200 115.367 115.700 -0.222 0.000 2.370 612 S HA -0.079 4.389 4.470 -0.004 0.000 0.226 612 S C 2.087 176.753 174.600 0.110 0.000 1.033 612 S CA 1.697 59.980 58.200 0.139 0.000 1.011 612 S CB -0.494 62.763 63.200 0.094 0.000 0.852 612 S HN 0.911 nan 8.310 nan 0.000 0.457 613 A N 0.651 123.485 122.820 0.024 0.000 2.067 613 A HA 0.213 4.530 4.320 -0.004 0.000 0.219 613 A C 2.074 179.677 177.584 0.032 0.000 1.158 613 A CA 1.147 53.195 52.037 0.018 0.000 0.661 613 A CB -0.436 18.553 19.000 -0.018 0.000 0.801 613 A HN 0.659 nan 8.150 nan 0.000 0.452 614 M N -1.211 118.416 119.600 0.045 0.000 2.428 614 M HA 0.084 4.562 4.480 -0.004 0.000 0.239 614 M C 1.772 178.147 176.300 0.126 0.000 1.121 614 M CA 0.175 55.513 55.300 0.062 0.000 1.019 614 M CB 0.142 32.766 32.600 0.040 0.000 1.485 614 M HN 0.421 nan 8.290 nan 0.000 0.484 615 K N 1.421 121.933 120.400 0.188 0.000 2.034 615 K HA -0.237 4.080 4.320 -0.004 0.000 0.214 615 K C 1.081 177.744 176.600 0.105 0.000 1.051 615 K CA 2.063 58.480 56.287 0.216 0.000 0.931 615 K CB -0.021 32.594 32.500 0.192 0.000 0.715 615 K HN 0.309 nan 8.250 nan 0.000 0.446 616 D N 0.006 120.448 120.400 0.071 0.000 2.117 616 D HA -0.133 4.505 4.640 -0.004 0.000 0.197 616 D C 1.801 178.126 176.300 0.042 0.000 0.987 616 D CA 1.309 55.335 54.000 0.043 0.000 0.829 616 D CB -0.258 40.561 40.800 0.031 0.000 0.961 616 D HN 0.274 nan 8.370 nan 0.000 0.460 617 S N -0.243 115.486 115.700 0.049 0.000 2.595 617 S HA -0.023 4.445 4.470 -0.004 0.000 0.235 617 S C 1.643 176.275 174.600 0.053 0.000 0.974 617 S CA 0.208 58.434 58.200 0.043 0.000 0.942 617 S CB -0.211 63.011 63.200 0.037 0.000 0.766 617 S HN 0.195 nan 8.310 nan 0.000 0.536 618 L N -0.137 121.126 121.223 0.066 0.000 2.672 618 L HA 0.395 4.732 4.340 -0.004 0.000 0.236 618 L C 0.195 177.096 176.870 0.052 0.000 1.092 618 L CA -0.099 54.785 54.840 0.075 0.000 0.887 618 L CB -0.381 41.749 42.059 0.117 0.000 1.168 618 L HN 0.224 nan 8.230 nan 0.000 0.502 619 N N 0.630 119.352 118.700 0.036 0.000 2.756 619 N HA -0.160 4.577 4.740 -0.004 0.000 0.248 619 N C -0.369 175.148 175.510 0.012 0.000 1.062 619 N CA 0.118 53.179 53.050 0.019 0.000 0.696 619 N CB -1.429 37.067 38.487 0.016 0.000 0.946 619 N HN 0.199 nan 8.380 nan 0.000 0.548 620 L N 0.000 121.226 121.223 0.005 0.000 2.949 620 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 620 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 620 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 620 L HN 0.000 nan 8.230 nan 0.000 0.502