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 3g4l_1_B DATA FIRST_RESID 253 DATA SEQUENCE EQEDVLAKEL EDVNKWGLHV FRIAELSGNR PLTVIMHTIF QERDLLKTFK DATA SEQUENCE IPVDTLITYL MTLEDHYHAD VAYHNNIHAA DVVQSTHVLL STPALEAVFT DATA SEQUENCE DLEILAAIFA SAIHDVDHPG VSNQFLINTN SELALMYNDS SVLENHHLAV DATA SEQUENCE GFKLLQEENC DIFQNLTKKQ RQSLRKMVID IVLATDMSKH MNLLADLKTM DATA SEQUENCE VETKKVTSSG VLLLDNYSDR IQVLQNMVHC ADLSNPTKPL QLYRQWTDRI DATA SEQUENCE MEEFFRQGDR ERERGMEISP MCDKHNASVE KSQVGFIDYI VHPLWETWAD DATA SEQUENCE LVHPDAQDIL DTLEDNREWY QSTIPQ 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 253 E HA 0.000 nan 4.350 nan 0.000 0.291 253 E C 0.000 176.598 176.600 -0.003 0.000 1.382 253 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 253 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 254 Q N 0.702 120.500 119.800 -0.003 0.000 2.376 254 Q HA 0.108 4.506 4.340 0.098 0.000 0.206 254 Q C 1.801 177.799 176.000 -0.003 0.000 0.921 254 Q CA 0.762 56.561 55.803 -0.005 0.000 0.911 254 Q CB 0.362 29.096 28.738 -0.006 0.000 1.032 254 Q HN 0.315 nan 8.270 nan 0.000 0.510 255 E N 1.424 121.625 120.200 0.001 0.000 2.219 255 E HA -0.263 4.145 4.350 0.098 0.000 0.198 255 E C 0.677 177.279 176.600 0.004 0.000 0.998 255 E CA 1.209 57.612 56.400 0.005 0.000 0.818 255 E CB 0.205 29.910 29.700 0.009 0.000 0.741 255 E HN 0.283 nan 8.360 nan 0.000 0.477 256 D N -0.046 120.355 120.400 0.001 0.000 2.103 256 D HA -0.176 4.523 4.640 0.098 0.000 0.190 256 D C 2.039 178.337 176.300 -0.003 0.000 0.997 256 D CA 1.789 55.788 54.000 -0.000 0.000 0.833 256 D CB -0.345 40.454 40.800 -0.003 0.000 0.961 256 D HN 0.126 nan 8.370 nan 0.000 0.447 257 V N 1.358 121.267 119.914 -0.008 0.000 2.407 257 V HA -0.163 4.015 4.120 0.098 0.000 0.248 257 V C 2.429 178.517 176.094 -0.010 0.000 1.055 257 V CA 0.938 63.229 62.300 -0.015 0.000 1.049 257 V CB -0.412 31.397 31.823 -0.023 0.000 0.662 257 V HN 0.250 nan 8.190 nan 0.000 0.455 258 L N 0.925 122.146 121.223 -0.003 0.000 2.005 258 L HA -0.083 4.315 4.340 0.098 0.000 0.207 258 L C 2.609 179.483 176.870 0.008 0.000 1.072 258 L CA 2.558 57.399 54.840 0.003 0.000 0.744 258 L CB -1.177 40.885 42.059 0.005 0.000 0.895 258 L HN 0.338 nan 8.230 nan 0.000 0.433 259 A N 0.083 122.908 122.820 0.008 0.000 1.948 259 A HA -0.297 4.081 4.320 0.098 0.000 0.220 259 A C 2.281 179.871 177.584 0.011 0.000 1.177 259 A CA 2.129 54.172 52.037 0.009 0.000 0.636 259 A CB -0.475 18.530 19.000 0.008 0.000 0.815 259 A HN 0.460 nan 8.150 nan 0.000 0.449 260 K N -0.043 120.362 120.400 0.009 0.000 1.985 260 K HA -0.133 4.245 4.320 0.098 0.000 0.210 260 K C 2.014 178.629 176.600 0.026 0.000 1.047 260 K CA 1.776 58.070 56.287 0.013 0.000 0.932 260 K CB -0.177 32.324 32.500 0.002 0.000 0.716 260 K HN 0.497 nan 8.250 nan 0.000 0.439 261 E N 0.362 120.578 120.200 0.027 0.000 2.153 261 E HA -0.171 4.237 4.350 0.098 0.000 0.194 261 E C 1.987 178.626 176.600 0.066 0.000 0.988 261 E CA 0.855 57.293 56.400 0.064 0.000 0.811 261 E CB -0.088 29.645 29.700 0.054 0.000 0.746 261 E HN 0.361 nan 8.360 nan 0.000 0.466 262 L N 0.904 122.148 121.223 0.035 0.000 2.353 262 L HA -0.154 4.244 4.340 0.098 0.000 0.220 262 L C 2.065 178.950 176.870 0.025 0.000 1.133 262 L CA 0.794 55.647 54.840 0.021 0.000 0.798 262 L CB -0.286 41.775 42.059 0.003 0.000 0.922 262 L HN 0.118 nan 8.230 nan 0.000 0.445 263 E N -0.065 120.155 120.200 0.034 0.000 2.265 263 E HA -0.200 4.208 4.350 0.098 0.000 0.196 263 E C 0.783 177.413 176.600 0.051 0.000 0.996 263 E CA 0.891 57.314 56.400 0.038 0.000 0.832 263 E CB 0.040 29.762 29.700 0.037 0.000 0.756 263 E HN 0.447 nan 8.360 nan 0.000 0.491 264 D N -0.090 120.346 120.400 0.060 0.000 2.324 264 D HA -0.030 4.668 4.640 0.098 0.000 0.235 264 D C 1.241 177.573 176.300 0.053 0.000 1.095 264 D CA 0.133 54.167 54.000 0.057 0.000 0.871 264 D CB 0.348 41.183 40.800 0.058 0.000 0.906 264 D HN -0.008 nan 8.370 nan 0.000 0.522 265 V N 0.782 120.730 119.914 0.056 0.000 2.913 265 V HA -0.171 4.008 4.120 0.098 0.000 0.260 265 V C 1.233 177.427 176.094 0.166 0.000 1.098 265 V CA 1.170 63.506 62.300 0.061 0.000 1.121 265 V CB -0.291 31.535 31.823 0.005 0.000 0.714 265 V HN 0.191 nan 8.190 nan 0.000 0.487 266 N N -0.291 118.511 118.700 0.170 0.000 2.270 266 N HA 0.092 4.891 4.740 0.098 0.000 0.198 266 N C 0.177 175.771 175.510 0.139 0.000 1.117 266 N CA 0.226 53.396 53.050 0.199 0.000 0.845 266 N CB 0.268 38.851 38.487 0.160 0.000 0.980 266 N HN 0.428 nan 8.380 nan 0.000 0.486 267 K N -0.411 120.065 120.400 0.127 0.000 2.207 267 K HA 0.194 4.573 4.320 0.098 0.000 0.255 267 K C -0.445 176.257 176.600 0.170 0.000 0.941 267 K CA -0.596 55.766 56.287 0.126 0.000 0.825 267 K CB 1.900 34.443 32.500 0.071 0.000 1.119 267 K HN 0.100 nan 8.250 nan 0.000 0.430 268 W N 1.195 122.478 121.300 -0.030 0.000 2.216 268 W HA 0.109 4.829 4.660 0.099 0.000 0.326 268 W C 0.623 177.098 176.519 -0.074 0.000 1.319 268 W CA 1.457 58.772 57.345 -0.049 0.000 1.213 268 W CB 0.775 30.197 29.460 -0.062 0.000 1.171 268 W HN 0.949 nan 8.180 nan 0.000 0.557 269 G N 3.811 112.484 108.800 -0.212 0.000 2.134 269 G HA2 -0.301 3.717 3.960 0.098 0.000 0.209 269 G HA3 -0.301 3.717 3.960 0.098 0.000 0.209 269 G C -0.416 174.316 174.900 -0.281 0.000 0.993 269 G CA -0.259 44.723 45.100 -0.197 0.000 0.669 269 G HN 0.543 nan 8.290 nan 0.000 0.519 270 L N 1.321 122.397 121.223 -0.244 0.000 2.573 270 L HA 0.295 4.693 4.340 0.098 0.000 0.290 270 L C 0.960 177.668 176.870 -0.271 0.000 1.247 270 L CA 0.300 54.991 54.840 -0.247 0.000 0.876 270 L CB 0.004 41.984 42.059 -0.131 0.000 1.123 270 L HN 0.351 nan 8.230 nan 0.000 0.505 271 H N 3.991 123.041 119.070 -0.032 0.000 3.220 271 H HA 0.091 4.705 4.556 0.097 0.000 0.225 271 H C 1.182 176.475 175.328 -0.058 0.000 1.869 271 H CA 0.283 56.320 56.048 -0.018 0.000 1.428 271 H CB 0.084 29.846 29.762 -0.000 0.000 1.792 271 H HN 0.541 nan 8.280 nan 0.000 0.595 272 V N 1.175 121.033 119.914 -0.093 0.000 2.490 272 V HA -0.282 3.896 4.120 0.098 0.000 0.250 272 V C 1.365 177.306 176.094 -0.255 0.000 1.061 272 V CA 1.790 63.958 62.300 -0.220 0.000 1.064 272 V CB -0.456 31.169 31.823 -0.330 0.000 0.670 272 V HN 0.543 nan 8.190 nan 0.000 0.461 273 F N 1.144 121.050 119.950 -0.074 0.000 2.128 273 F HA -0.003 4.582 4.527 0.096 0.000 0.295 273 F C 2.877 178.636 175.800 -0.067 0.000 1.100 273 F CA 2.078 60.010 58.000 -0.114 0.000 1.260 273 F CB -1.419 37.470 39.000 -0.185 0.000 1.009 273 F HN 0.210 nan 8.300 nan 0.000 0.476 274 R N 1.019 121.610 120.500 0.151 0.000 2.103 274 R HA -0.154 4.244 4.340 0.098 0.000 0.242 274 R C 2.037 178.357 176.300 0.033 0.000 1.142 274 R CA 2.162 58.301 56.100 0.065 0.000 0.960 274 R CB -2.106 28.216 30.300 0.036 0.000 0.858 274 R HN 0.476 nan 8.270 nan 0.000 0.439 275 I N 0.421 121.008 120.570 0.028 0.000 2.493 275 I HA -0.145 4.084 4.170 0.098 0.000 0.254 275 I C 3.039 179.150 176.117 -0.009 0.000 1.160 275 I CA 0.939 62.240 61.300 0.002 0.000 1.445 275 I CB -0.464 37.528 38.000 -0.014 0.000 1.086 275 I HN 0.494 nan 8.210 nan 0.000 0.433 276 A N 1.125 123.941 122.820 -0.006 0.000 1.851 276 A HA -0.239 4.140 4.320 0.098 0.000 0.216 276 A C 2.220 179.809 177.584 0.008 0.000 1.195 276 A CA 1.843 53.880 52.037 -0.000 0.000 0.622 276 A CB -0.612 18.408 19.000 0.034 0.000 0.831 276 A HN 0.421 nan 8.150 nan 0.000 0.444 277 E N -0.208 120.003 120.200 0.018 0.000 2.017 277 E HA -0.156 4.252 4.350 0.098 0.000 0.193 277 E C 2.018 178.617 176.600 -0.001 0.000 0.997 277 E CA 1.318 57.722 56.400 0.006 0.000 0.804 277 E CB -0.375 29.327 29.700 0.003 0.000 0.757 277 E HN 0.577 nan 8.360 nan 0.000 0.448 278 L N 1.176 122.398 121.223 -0.002 0.000 2.079 278 L HA -0.187 4.211 4.340 0.098 0.000 0.210 278 L C 2.532 179.400 176.870 -0.003 0.000 1.081 278 L CA 1.380 56.217 54.840 -0.005 0.000 0.752 278 L CB -0.474 41.581 42.059 -0.005 0.000 0.896 278 L HN 0.185 nan 8.230 nan 0.000 0.433 279 S N -0.423 115.275 115.700 -0.003 0.000 2.603 279 S HA 0.131 4.659 4.470 0.098 0.000 0.220 279 S C 1.394 175.990 174.600 -0.006 0.000 0.967 279 S CA 0.203 58.401 58.200 -0.004 0.000 0.920 279 S CB -0.107 63.089 63.200 -0.007 0.000 0.773 279 S HN 0.524 nan 8.310 nan 0.000 0.529 280 G N 2.061 110.858 108.800 -0.006 0.000 2.338 280 G HA2 -0.325 3.694 3.960 0.098 0.000 0.296 280 G HA3 -0.325 3.694 3.960 0.098 0.000 0.296 280 G C 0.245 175.141 174.900 -0.007 0.000 1.040 280 G CA 0.131 45.227 45.100 -0.006 0.000 1.004 280 G HN 0.803 nan 8.290 nan 0.000 0.509 281 N N -1.571 117.125 118.700 -0.006 0.000 2.780 281 N HA -0.160 4.639 4.740 0.098 0.000 0.248 281 N C 0.845 176.346 175.510 -0.016 0.000 1.102 281 N CA 1.375 54.421 53.050 -0.008 0.000 0.697 281 N CB -0.422 38.065 38.487 -0.001 0.000 1.028 281 N HN 0.713 nan 8.380 nan 0.000 0.554 282 R N -0.393 120.094 120.500 -0.021 0.000 2.816 282 R HA 0.225 4.624 4.340 0.098 0.000 0.382 282 R C -1.612 174.665 176.300 -0.038 0.000 1.140 282 R CA -0.895 55.188 56.100 -0.029 0.000 1.050 282 R CB 0.715 31.002 30.300 -0.022 0.000 1.396 282 R HN 0.314 nan 8.270 nan 0.000 0.583 283 P HA -0.161 nan 4.420 nan 0.000 0.216 283 P C 1.448 178.700 177.300 -0.081 0.000 1.153 283 P CA 0.646 63.706 63.100 -0.066 0.000 0.848 283 P CB 0.310 31.955 31.700 -0.090 0.000 0.787 284 L N -0.106 121.051 121.223 -0.110 0.000 2.079 284 L HA -0.091 4.308 4.340 0.098 0.000 0.210 284 L C 2.186 179.011 176.870 -0.075 0.000 1.081 284 L CA 2.205 56.970 54.840 -0.124 0.000 0.752 284 L CB -1.756 40.194 42.059 -0.182 0.000 0.896 284 L HN -0.079 nan 8.230 nan 0.000 0.433 285 T N -1.362 113.157 114.554 -0.059 0.000 2.770 285 T HA -0.086 4.322 4.350 0.098 0.000 0.263 285 T C 1.911 176.611 174.700 0.000 0.000 1.039 285 T CA 1.530 63.604 62.100 -0.044 0.000 1.142 285 T CB -0.172 68.666 68.868 -0.051 0.000 0.868 285 T HN 0.185 nan 8.240 nan 0.000 0.435 286 V N 1.434 121.354 119.914 0.010 0.000 2.358 286 V HA -0.086 4.093 4.120 0.098 0.000 0.246 286 V C 2.380 178.501 176.094 0.045 0.000 1.047 286 V CA 1.334 63.668 62.300 0.056 0.000 1.035 286 V CB -0.587 31.254 31.823 0.030 0.000 0.658 286 V HN 0.456 nan 8.190 nan 0.000 0.452 287 I N -0.764 119.805 120.570 -0.003 0.000 2.142 287 I HA -0.269 3.959 4.170 0.098 0.000 0.240 287 I C 2.631 178.749 176.117 0.002 0.000 1.078 287 I CA 1.571 62.857 61.300 -0.024 0.000 1.343 287 I CB -0.353 37.614 38.000 -0.055 0.000 1.046 287 I HN 0.252 nan 8.210 nan 0.000 0.405 288 M N -0.280 119.329 119.600 0.014 0.000 2.149 288 M HA -0.258 4.280 4.480 0.098 0.000 0.261 288 M C 2.445 178.804 176.300 0.098 0.000 1.064 288 M CA 1.819 57.150 55.300 0.051 0.000 1.102 288 M CB -1.395 31.176 32.600 -0.048 0.000 1.369 288 M HN 0.347 nan 8.290 nan 0.000 0.408 289 H N 0.535 119.579 119.070 -0.044 0.000 2.270 289 H HA -0.091 4.524 4.556 0.098 0.000 0.299 289 H C 1.752 177.123 175.328 0.071 0.000 1.077 289 H CA 2.589 58.629 56.048 -0.014 0.000 1.294 289 H CB -0.548 29.199 29.762 -0.025 0.000 1.371 289 H HN 0.237 nan 8.280 nan 0.000 0.491 290 T N 1.435 115.929 114.554 -0.100 0.000 2.635 290 T HA -0.171 4.238 4.350 0.098 0.000 0.267 290 T C 2.362 177.023 174.700 -0.065 0.000 1.040 290 T CA 1.991 63.996 62.100 -0.159 0.000 1.156 290 T CB -0.479 68.326 68.868 -0.106 0.000 0.863 290 T HN 0.314 nan 8.240 nan 0.000 0.430 291 I N -0.072 120.477 120.570 -0.036 0.000 2.264 291 I HA -0.175 4.054 4.170 0.098 0.000 0.248 291 I C 2.120 178.293 176.117 0.093 0.000 1.111 291 I CA 1.397 62.643 61.300 -0.089 0.000 1.382 291 I CB -0.421 37.499 38.000 -0.134 0.000 1.060 291 I HN 0.144 nan 8.210 nan 0.000 0.418 292 F N 0.970 120.915 119.950 -0.009 0.000 2.146 292 F HA -0.200 4.386 4.527 0.099 0.000 0.298 292 F C 2.742 178.567 175.800 0.041 0.000 1.096 292 F CA 1.248 59.284 58.000 0.060 0.000 1.275 292 F CB -0.657 38.410 39.000 0.111 0.000 1.008 292 F HN 0.071 nan 8.300 nan 0.000 0.480 293 Q N 0.221 120.110 119.800 0.147 0.000 1.975 293 Q HA -0.251 4.148 4.340 0.098 0.000 0.205 293 Q C 2.188 178.208 176.000 0.032 0.000 0.990 293 Q CA 1.827 57.659 55.803 0.047 0.000 0.845 293 Q CB -0.921 27.771 28.738 -0.076 0.000 0.913 293 Q HN 0.399 nan 8.270 nan 0.000 0.420 294 E N 1.109 121.316 120.200 0.011 0.000 2.082 294 E HA -0.232 4.177 4.350 0.098 0.000 0.215 294 E C 1.742 178.370 176.600 0.048 0.000 1.048 294 E CA 1.955 58.371 56.400 0.028 0.000 0.869 294 E CB -0.107 29.611 29.700 0.030 0.000 0.773 294 E HN 0.234 nan 8.360 nan 0.000 0.466 295 R N -0.165 120.364 120.500 0.048 0.000 2.323 295 R HA 0.026 4.424 4.340 0.098 0.000 0.198 295 R C 0.281 176.595 176.300 0.022 0.000 0.988 295 R CA 0.757 56.883 56.100 0.043 0.000 1.041 295 R CB -0.129 30.191 30.300 0.033 0.000 0.926 295 R HN 0.317 nan 8.270 nan 0.000 0.476 296 D N -0.566 119.853 120.400 0.032 0.000 2.907 296 D HA -0.160 4.539 4.640 0.098 0.000 0.226 296 D C 0.339 176.666 176.300 0.045 0.000 1.141 296 D CA 0.334 54.358 54.000 0.040 0.000 0.779 296 D CB -0.984 39.828 40.800 0.020 0.000 1.095 296 D HN 0.222 nan 8.370 nan 0.000 0.430 297 L N -0.532 120.719 121.223 0.046 0.000 2.313 297 L HA -0.010 4.389 4.340 0.098 0.000 0.214 297 L C 2.119 179.142 176.870 0.256 0.000 1.119 297 L CA 0.285 55.189 54.840 0.106 0.000 0.809 297 L CB -0.162 41.779 42.059 -0.198 0.000 0.933 297 L HN 0.226 nan 8.230 nan 0.000 0.449 298 L N -0.295 121.079 121.223 0.250 0.000 1.976 298 L HA -0.224 4.175 4.340 0.098 0.000 0.209 298 L C 2.540 179.510 176.870 0.165 0.000 1.071 298 L CA 1.738 56.731 54.840 0.255 0.000 0.746 298 L CB -0.750 41.445 42.059 0.226 0.000 0.890 298 L HN 0.073 nan 8.230 nan 0.000 0.432 299 K N -0.622 119.838 120.400 0.100 0.000 2.009 299 K HA -0.189 4.190 4.320 0.098 0.000 0.210 299 K C 2.112 178.704 176.600 -0.014 0.000 1.049 299 K CA 2.146 58.458 56.287 0.041 0.000 0.929 299 K CB -0.374 32.137 32.500 0.018 0.000 0.714 299 K HN 0.350 nan 8.250 nan 0.000 0.440 300 T N 0.374 114.880 114.554 -0.080 0.000 2.665 300 T HA -0.159 4.250 4.350 0.098 0.000 0.268 300 T C 1.304 175.730 174.700 -0.457 0.000 1.035 300 T CA 1.559 63.465 62.100 -0.323 0.000 1.151 300 T CB -0.208 68.362 68.868 -0.496 0.000 0.862 300 T HN 0.132 nan 8.240 nan 0.000 0.438 301 F N 0.651 120.632 119.950 0.053 0.000 2.653 301 F HA 0.413 5.001 4.527 0.100 0.000 0.304 301 F C 0.700 176.544 175.800 0.074 0.000 1.092 301 F CA -0.649 57.392 58.000 0.069 0.000 1.279 301 F CB -0.171 38.889 39.000 0.100 0.000 1.044 301 F HN -0.094 nan 8.300 nan 0.000 0.564 302 K N 1.476 121.979 120.400 0.172 0.000 3.393 302 K HA -0.185 4.194 4.320 0.098 0.000 0.272 302 K C -0.673 176.011 176.600 0.140 0.000 1.004 302 K CA 0.281 56.641 56.287 0.121 0.000 0.764 302 K CB -1.826 30.726 32.500 0.086 0.000 1.373 302 K HN 0.318 nan 8.250 nan 0.000 0.458 303 I N 1.244 121.914 120.570 0.165 0.000 2.297 303 I HA 0.195 4.423 4.170 0.098 0.000 0.291 303 I C -1.890 174.286 176.117 0.098 0.000 1.033 303 I CA -2.471 58.909 61.300 0.134 0.000 1.253 303 I CB 0.693 38.800 38.000 0.178 0.000 1.396 303 I HN -0.099 nan 8.210 nan 0.000 0.476 304 P HA -0.088 nan 4.420 nan 0.000 0.264 304 P C 0.946 178.271 177.300 0.042 0.000 1.183 304 P CA 0.153 63.281 63.100 0.047 0.000 0.763 304 P CB 0.956 32.673 31.700 0.029 0.000 0.807 305 V N 3.511 123.452 119.914 0.045 0.000 2.233 305 V HA -0.261 3.918 4.120 0.098 0.000 0.247 305 V C 1.768 177.852 176.094 -0.017 0.000 1.050 305 V CA 2.687 65.006 62.300 0.032 0.000 1.010 305 V CB -0.964 30.885 31.823 0.044 0.000 0.637 305 V HN 0.717 nan 8.190 nan 0.000 0.444 306 D N -1.441 118.951 120.400 -0.015 0.000 2.263 306 D HA -0.164 4.535 4.640 0.098 0.000 0.208 306 D C 1.901 178.189 176.300 -0.021 0.000 0.971 306 D CA 1.744 55.727 54.000 -0.028 0.000 0.867 306 D CB -0.717 40.074 40.800 -0.015 0.000 0.929 306 D HN 0.525 nan 8.370 nan 0.000 0.492 307 T N 0.928 115.477 114.554 -0.009 0.000 2.777 307 T HA -0.084 4.325 4.350 0.098 0.000 0.266 307 T C 1.881 176.574 174.700 -0.012 0.000 1.040 307 T CA 0.741 62.837 62.100 -0.006 0.000 1.141 307 T CB -0.288 68.574 68.868 -0.011 0.000 0.868 307 T HN 0.073 nan 8.240 nan 0.000 0.444 308 L N 1.052 122.253 121.223 -0.037 0.000 1.994 308 L HA -0.010 4.388 4.340 0.098 0.000 0.208 308 L C 2.025 178.850 176.870 -0.074 0.000 1.071 308 L CA 1.637 56.431 54.840 -0.076 0.000 0.745 308 L CB -0.699 41.303 42.059 -0.095 0.000 0.892 308 L HN 0.134 nan 8.230 nan 0.000 0.431 309 I N -0.759 119.749 120.570 -0.103 0.000 2.226 309 I HA -0.257 3.972 4.170 0.098 0.000 0.245 309 I C 2.347 178.425 176.117 -0.065 0.000 1.100 309 I CA 1.710 62.934 61.300 -0.126 0.000 1.374 309 I CB -1.068 36.831 38.000 -0.168 0.000 1.057 309 I HN 0.238 nan 8.210 nan 0.000 0.413 310 T N -0.461 114.075 114.554 -0.031 0.000 2.652 310 T HA -0.276 4.133 4.350 0.098 0.000 0.267 310 T C 1.890 176.592 174.700 0.004 0.000 1.039 310 T CA 1.859 63.953 62.100 -0.009 0.000 1.153 310 T CB -0.570 68.305 68.868 0.011 0.000 0.863 310 T HN 0.365 nan 8.240 nan 0.000 0.428 311 Y N 1.435 121.693 120.300 -0.069 0.000 2.256 311 Y HA -0.063 4.547 4.550 0.100 0.000 0.288 311 Y C 1.986 177.853 175.900 -0.054 0.000 1.155 311 Y CA 1.040 59.103 58.100 -0.061 0.000 1.203 311 Y CB -0.411 37.995 38.460 -0.090 0.000 0.980 311 Y HN 0.148 nan 8.280 nan 0.000 0.530 312 L N -0.872 120.326 121.223 -0.043 0.000 2.072 312 L HA -0.244 4.154 4.340 0.098 0.000 0.205 312 L C 2.470 179.256 176.870 -0.140 0.000 1.079 312 L CA 1.530 56.309 54.840 -0.101 0.000 0.752 312 L CB -0.453 41.562 42.059 -0.073 0.000 0.906 312 L HN 0.304 nan 8.230 nan 0.000 0.436 313 M N -0.961 118.577 119.600 -0.103 0.000 2.117 313 M HA -0.180 4.358 4.480 0.098 0.000 0.262 313 M C 2.297 178.558 176.300 -0.066 0.000 1.065 313 M CA 1.948 57.206 55.300 -0.069 0.000 1.114 313 M CB -0.668 31.902 32.600 -0.050 0.000 1.361 313 M HN 0.229 nan 8.290 nan 0.000 0.408 314 T N 1.368 115.854 114.554 -0.113 0.000 2.635 314 T HA -0.194 4.215 4.350 0.098 0.000 0.267 314 T C 1.695 176.341 174.700 -0.090 0.000 1.040 314 T CA 1.515 63.562 62.100 -0.088 0.000 1.156 314 T CB -0.479 68.287 68.868 -0.172 0.000 0.863 314 T HN 0.219 nan 8.240 nan 0.000 0.430 315 L N 1.243 122.254 121.223 -0.354 0.000 1.989 315 L HA -0.078 4.320 4.340 0.098 0.000 0.211 315 L C 2.500 179.417 176.870 0.079 0.000 1.071 315 L CA 2.018 56.703 54.840 -0.257 0.000 0.749 315 L CB -0.777 41.061 42.059 -0.367 0.000 0.890 315 L HN 0.291 nan 8.230 nan 0.000 0.431 316 E N -0.968 119.272 120.200 0.067 0.000 2.118 316 E HA -0.255 4.154 4.350 0.098 0.000 0.195 316 E C 1.550 178.267 176.600 0.195 0.000 0.992 316 E CA 1.474 57.967 56.400 0.156 0.000 0.804 316 E CB -0.017 29.696 29.700 0.021 0.000 0.741 316 E HN 0.547 nan 8.360 nan 0.000 0.458 317 D N -0.818 119.654 120.400 0.120 0.000 2.312 317 D HA -0.085 4.614 4.640 0.098 0.000 0.211 317 D C 0.806 177.093 176.300 -0.021 0.000 0.964 317 D CA 0.814 54.842 54.000 0.045 0.000 0.877 317 D CB -0.075 40.718 40.800 -0.012 0.000 0.924 317 D HN 0.351 nan 8.370 nan 0.000 0.515 318 H N -1.499 117.587 119.070 0.028 0.000 2.526 318 H HA 0.134 4.732 4.556 0.070 0.000 0.274 318 H C -0.403 174.918 175.328 -0.012 0.000 0.999 318 H CA -0.033 56.017 56.048 0.004 0.000 1.157 318 H CB -0.221 29.493 29.762 -0.079 0.000 1.407 318 H HN 0.092 nan 8.280 nan 0.000 0.568 319 Y N 0.673 121.075 120.300 0.171 0.000 2.308 319 Y HA 0.143 4.769 4.550 0.127 0.000 0.329 319 Y C 0.564 176.613 175.900 0.249 0.000 1.111 319 Y CA -0.517 57.681 58.100 0.163 0.000 1.179 319 Y CB 0.522 39.016 38.460 0.057 0.000 1.201 319 Y HN 0.261 nan 8.280 nan 0.000 0.483 320 H N 2.180 121.358 119.070 0.179 0.000 2.742 320 H HA 0.223 4.791 4.556 0.021 0.000 0.302 320 H C 0.468 175.865 175.328 0.116 0.000 1.069 320 H CA -0.099 56.019 56.048 0.116 0.000 1.446 320 H CB 1.323 31.153 29.762 0.115 0.000 1.462 320 H HN 0.968 nan 8.280 nan 0.000 0.499 321 A N 3.408 126.334 122.820 0.177 0.000 2.121 321 A HA -0.167 4.212 4.320 0.098 0.000 0.218 321 A C 1.783 179.430 177.584 0.105 0.000 1.154 321 A CA 1.318 53.423 52.037 0.114 0.000 0.679 321 A CB -0.103 18.934 19.000 0.062 0.000 0.795 321 A HN 0.854 nan 8.150 nan 0.000 0.458 322 D N -0.761 119.712 120.400 0.122 0.000 2.348 322 D HA 0.043 4.742 4.640 0.098 0.000 0.211 322 D C 0.199 176.576 176.300 0.128 0.000 0.998 322 D CA 0.156 54.217 54.000 0.103 0.000 0.873 322 D CB -0.255 40.597 40.800 0.086 0.000 0.925 322 D HN 0.148 nan 8.370 nan 0.000 0.524 323 V N 1.535 121.552 119.914 0.172 0.000 2.432 323 V HA 0.334 4.513 4.120 0.098 0.000 0.275 323 V C 1.455 177.631 176.094 0.137 0.000 1.043 323 V CA -0.091 62.310 62.300 0.170 0.000 0.925 323 V CB 1.164 33.110 31.823 0.206 0.000 0.985 323 V HN 0.218 nan 8.190 nan 0.000 0.466 324 A N 4.285 127.178 122.820 0.122 0.000 1.968 324 A HA -0.121 4.258 4.320 0.098 0.000 0.217 324 A C 1.718 179.382 177.584 0.134 0.000 1.169 324 A CA 1.589 53.686 52.037 0.100 0.000 0.638 324 A CB -0.222 18.821 19.000 0.072 0.000 0.812 324 A HN 0.922 nan 8.150 nan 0.000 0.446 325 Y N -1.174 119.116 120.300 -0.017 0.000 2.583 325 Y HA 0.230 4.836 4.550 0.093 0.000 0.270 325 Y C 0.795 176.571 175.900 -0.207 0.000 1.113 325 Y CA 0.363 58.400 58.100 -0.106 0.000 1.307 325 Y CB 0.169 38.438 38.460 -0.318 0.000 1.369 325 Y HN 0.326 nan 8.280 nan 0.000 0.506 326 H N 2.305 121.370 119.070 -0.010 0.000 3.563 326 H HA 0.164 4.782 4.556 0.103 0.000 0.219 326 H C -0.832 174.503 175.328 0.011 0.000 1.771 326 H CA 0.128 56.063 56.048 -0.187 0.000 1.458 326 H CB -1.035 28.402 29.762 -0.541 0.000 1.796 326 H HN 0.414 nan 8.280 nan 0.000 0.652 327 N N -1.088 117.661 118.700 0.082 0.000 3.167 327 N HA 0.054 4.853 4.740 0.098 0.000 0.323 327 N C 0.990 176.426 175.510 -0.122 0.000 1.478 327 N CA -0.937 52.203 53.050 0.151 0.000 0.753 327 N CB 0.402 38.956 38.487 0.111 0.000 1.721 327 N HN 0.092 nan 8.380 nan 0.000 0.618 328 N N 0.427 119.025 118.700 -0.169 0.000 2.137 328 N HA -0.197 4.602 4.740 0.098 0.000 0.190 328 N C 1.217 176.538 175.510 -0.316 0.000 1.017 328 N CA 1.598 54.395 53.050 -0.422 0.000 0.859 328 N CB -0.648 37.740 38.487 -0.165 0.000 1.002 328 N HN 0.689 nan 8.380 nan 0.000 0.428 329 I N 0.397 120.883 120.570 -0.140 0.000 2.226 329 I HA -0.240 3.988 4.170 0.098 0.000 0.245 329 I C 2.643 178.731 176.117 -0.049 0.000 1.100 329 I CA 1.596 62.843 61.300 -0.088 0.000 1.374 329 I CB -0.628 37.354 38.000 -0.030 0.000 1.057 329 I HN 0.209 nan 8.210 nan 0.000 0.413 330 H N 1.467 120.424 119.070 -0.188 0.000 2.387 330 H HA -0.099 4.514 4.556 0.095 0.000 0.299 330 H C 2.146 177.258 175.328 -0.359 0.000 1.090 330 H CA 1.686 57.473 56.048 -0.435 0.000 1.332 330 H CB 0.033 29.386 29.762 -0.681 0.000 1.386 330 H HN 0.283 nan 8.280 nan 0.000 0.516 331 A N 1.114 123.663 122.820 -0.452 0.000 1.855 331 A HA -0.042 4.337 4.320 0.098 0.000 0.215 331 A C 2.695 180.064 177.584 -0.358 0.000 1.191 331 A CA 1.808 53.549 52.037 -0.494 0.000 0.613 331 A CB -1.534 16.907 19.000 -0.932 0.000 0.829 331 A HN 0.628 nan 8.150 nan 0.000 0.442 332 A N 0.085 122.713 122.820 -0.320 0.000 1.903 332 A HA -0.327 4.051 4.320 0.098 0.000 0.219 332 A C 1.835 179.285 177.584 -0.224 0.000 1.191 332 A CA 2.567 54.471 52.037 -0.223 0.000 0.638 332 A CB -1.057 17.831 19.000 -0.186 0.000 0.823 332 A HN 0.642 nan 8.150 nan 0.000 0.451 333 D N -1.061 119.175 120.400 -0.274 0.000 2.117 333 D HA -0.116 4.583 4.640 0.098 0.000 0.197 333 D C 1.693 177.778 176.300 -0.358 0.000 0.987 333 D CA 1.565 55.382 54.000 -0.306 0.000 0.829 333 D CB -0.022 40.570 40.800 -0.346 0.000 0.961 333 D HN 0.165 nan 8.370 nan 0.000 0.460 334 V N -0.276 119.382 119.914 -0.426 0.000 2.548 334 V HA -0.152 4.026 4.120 0.098 0.000 0.249 334 V C 2.467 178.424 176.094 -0.229 0.000 1.055 334 V CA 0.886 62.957 62.300 -0.382 0.000 1.065 334 V CB -0.085 31.446 31.823 -0.486 0.000 0.681 334 V HN 0.179 nan 8.190 nan 0.000 0.462 335 V N -0.232 119.579 119.914 -0.171 0.000 2.261 335 V HA -0.292 3.887 4.120 0.098 0.000 0.246 335 V C 2.533 178.614 176.094 -0.022 0.000 1.047 335 V CA 2.276 64.534 62.300 -0.070 0.000 1.015 335 V CB -0.600 31.193 31.823 -0.050 0.000 0.642 335 V HN 0.541 nan 8.190 nan 0.000 0.446 336 Q N -0.020 119.741 119.800 -0.065 0.000 2.020 336 Q HA -0.186 4.213 4.340 0.098 0.000 0.202 336 Q C 2.463 178.483 176.000 0.033 0.000 0.982 336 Q CA 2.345 58.142 55.803 -0.009 0.000 0.838 336 Q CB -0.288 28.404 28.738 -0.077 0.000 0.899 336 Q HN 0.645 nan 8.270 nan 0.000 0.423 337 S N 0.219 115.854 115.700 -0.109 0.000 2.359 337 S HA -0.155 4.374 4.470 0.098 0.000 0.223 337 S C 2.018 176.699 174.600 0.136 0.000 1.039 337 S CA 1.892 60.038 58.200 -0.091 0.000 1.042 337 S CB -0.627 62.374 63.200 -0.332 0.000 0.915 337 S HN 0.501 nan 8.310 nan 0.000 0.439 338 T N 0.686 115.264 114.554 0.039 0.000 2.699 338 T HA -0.203 4.206 4.350 0.098 0.000 0.268 338 T C 1.699 176.462 174.700 0.105 0.000 1.036 338 T CA 1.941 64.064 62.100 0.038 0.000 1.147 338 T CB -0.553 68.300 68.868 -0.024 0.000 0.862 338 T HN 0.649 nan 8.240 nan 0.000 0.446 339 H N 0.944 120.043 119.070 0.048 0.000 2.319 339 H HA -0.054 4.560 4.556 0.097 0.000 0.299 339 H C 2.013 177.406 175.328 0.108 0.000 1.092 339 H CA 1.697 57.785 56.048 0.067 0.000 1.302 339 H CB -0.650 29.146 29.762 0.056 0.000 1.373 339 H HN 0.152 nan 8.280 nan 0.000 0.497 340 V N 0.915 120.840 119.914 0.020 0.000 2.295 340 V HA -0.257 3.922 4.120 0.098 0.000 0.246 340 V C 2.779 178.912 176.094 0.064 0.000 1.049 340 V CA 1.904 64.220 62.300 0.027 0.000 1.024 340 V CB -0.693 31.314 31.823 0.306 0.000 0.648 340 V HN 0.444 nan 8.190 nan 0.000 0.447 341 L N -0.793 120.528 121.223 0.162 0.000 2.127 341 L HA -0.215 4.184 4.340 0.098 0.000 0.211 341 L C 2.402 179.378 176.870 0.176 0.000 1.089 341 L CA 1.436 56.380 54.840 0.174 0.000 0.757 341 L CB -0.571 41.553 42.059 0.110 0.000 0.899 341 L HN 0.334 nan 8.230 nan 0.000 0.434 342 L N -0.963 120.318 121.223 0.097 0.000 2.093 342 L HA -0.141 4.258 4.340 0.098 0.000 0.208 342 L C 2.228 179.147 176.870 0.082 0.000 1.085 342 L CA 0.866 55.777 54.840 0.118 0.000 0.755 342 L CB -0.258 41.843 42.059 0.070 0.000 0.904 342 L HN 0.126 nan 8.230 nan 0.000 0.435 343 S N -1.140 114.545 115.700 -0.024 0.000 2.786 343 S HA -0.038 4.491 4.470 0.098 0.000 0.223 343 S C 0.810 175.410 174.600 0.001 0.000 0.956 343 S CA 0.126 58.302 58.200 -0.040 0.000 0.961 343 S CB -0.428 62.686 63.200 -0.142 0.000 0.784 343 S HN 0.299 nan 8.310 nan 0.000 0.519 344 T N 2.874 117.454 114.554 0.044 0.000 2.851 344 T HA 0.161 4.570 4.350 0.098 0.000 0.298 344 T C -1.673 173.029 174.700 0.004 0.000 0.977 344 T CA -1.879 60.241 62.100 0.033 0.000 1.126 344 T CB 0.814 69.731 68.868 0.081 0.000 0.916 344 T HN -0.011 nan 8.240 nan 0.000 0.529 345 P HA -0.125 nan 4.420 nan 0.000 0.216 345 P C 1.172 178.444 177.300 -0.047 0.000 1.154 345 P CA 1.242 64.322 63.100 -0.033 0.000 0.865 345 P CB 0.001 31.675 31.700 -0.042 0.000 0.789 346 A N -1.466 121.316 122.820 -0.063 0.000 2.178 346 A HA -0.092 4.287 4.320 0.098 0.000 0.218 346 A C 1.851 179.377 177.584 -0.097 0.000 1.157 346 A CA 1.192 53.175 52.037 -0.090 0.000 0.689 346 A CB -1.254 17.671 19.000 -0.125 0.000 0.787 346 A HN 0.205 nan 8.150 nan 0.000 0.465 347 L N -0.915 120.272 121.223 -0.060 0.000 2.808 347 L HA 0.181 4.579 4.340 0.098 0.000 0.246 347 L C 0.603 177.436 176.870 -0.062 0.000 1.153 347 L CA -0.296 54.500 54.840 -0.073 0.000 0.956 347 L CB 0.142 42.232 42.059 0.051 0.000 1.270 347 L HN 0.357 nan 8.230 nan 0.000 0.528 348 E N 1.703 121.877 120.200 -0.043 0.000 2.606 348 E HA 0.024 4.433 4.350 0.098 0.000 0.248 348 E C 1.114 177.686 176.600 -0.047 0.000 1.005 348 E CA 0.751 57.134 56.400 -0.028 0.000 0.946 348 E CB 0.379 30.062 29.700 -0.028 0.000 0.928 348 E HN 0.343 nan 8.360 nan 0.000 0.494 349 A N 2.777 125.581 122.820 -0.026 0.000 3.172 349 A HA -0.238 4.140 4.320 0.098 0.000 0.263 349 A C 1.222 178.759 177.584 -0.080 0.000 1.215 349 A CA 1.063 53.081 52.037 -0.032 0.000 1.065 349 A CB -2.030 16.951 19.000 -0.031 0.000 1.148 349 A HN 0.501 nan 8.150 nan 0.000 0.904 350 V N -1.587 118.225 119.914 -0.170 0.000 2.323 350 V HA 0.012 4.191 4.120 0.098 0.000 0.244 350 V C 1.238 177.130 176.094 -0.337 0.000 1.041 350 V CA 2.006 64.095 62.300 -0.352 0.000 1.025 350 V CB -0.467 30.965 31.823 -0.653 0.000 0.656 350 V HN 0.540 nan 8.190 nan 0.000 0.451 351 F N 0.948 120.907 119.950 0.015 0.000 2.404 351 F HA 0.441 5.028 4.527 0.100 0.000 0.339 351 F C 1.059 176.880 175.800 0.036 0.000 1.105 351 F CA -1.194 56.822 58.000 0.026 0.000 1.087 351 F CB 0.692 39.712 39.000 0.033 0.000 1.143 351 F HN 0.003 nan 8.300 nan 0.000 0.491 352 T N -1.553 113.151 114.554 0.249 0.000 2.748 352 T HA 0.037 4.445 4.350 0.098 0.000 0.304 352 T C 0.836 175.647 174.700 0.185 0.000 1.041 352 T CA -0.641 61.562 62.100 0.171 0.000 1.033 352 T CB 0.685 69.642 68.868 0.149 0.000 0.995 352 T HN 0.511 nan 8.240 nan 0.000 0.536 353 D N -0.072 120.436 120.400 0.180 0.000 2.219 353 D HA -0.045 4.654 4.640 0.098 0.000 0.205 353 D C 1.881 178.402 176.300 0.369 0.000 0.970 353 D CA 0.521 54.671 54.000 0.250 0.000 0.851 353 D CB -0.207 40.708 40.800 0.191 0.000 0.943 353 D HN 0.379 nan 8.370 nan 0.000 0.488 354 L N 1.401 122.834 121.223 0.349 0.000 2.027 354 L HA -0.124 4.275 4.340 0.098 0.000 0.206 354 L C 1.990 178.883 176.870 0.038 0.000 1.074 354 L CA 1.720 56.660 54.840 0.167 0.000 0.745 354 L CB -0.417 41.730 42.059 0.147 0.000 0.898 354 L HN -0.093 nan 8.230 nan 0.000 0.433 355 E N -0.503 119.746 120.200 0.082 0.000 2.118 355 E HA -0.247 4.161 4.350 0.098 0.000 0.195 355 E C 2.251 178.826 176.600 -0.041 0.000 0.992 355 E CA 1.712 58.124 56.400 0.021 0.000 0.804 355 E CB -0.221 29.527 29.700 0.080 0.000 0.741 355 E HN 0.549 nan 8.360 nan 0.000 0.458 356 I N 0.462 121.047 120.570 0.026 0.000 2.252 356 I HA -0.232 3.996 4.170 0.098 0.000 0.245 356 I C 2.336 178.449 176.117 -0.007 0.000 1.102 356 I CA 0.371 61.678 61.300 0.010 0.000 1.385 356 I CB -0.071 37.974 38.000 0.075 0.000 1.064 356 I HN 0.139 nan 8.210 nan 0.000 0.414 357 L N 1.250 122.458 121.223 -0.025 0.000 2.017 357 L HA -0.172 4.227 4.340 0.098 0.000 0.208 357 L C 2.593 179.485 176.870 0.037 0.000 1.073 357 L CA 2.206 57.003 54.840 -0.072 0.000 0.745 357 L CB -0.889 40.998 42.059 -0.287 0.000 0.894 357 L HN 0.205 nan 8.230 nan 0.000 0.432 358 A N -0.826 121.987 122.820 -0.011 0.000 1.978 358 A HA -0.139 4.240 4.320 0.098 0.000 0.220 358 A C 2.394 180.036 177.584 0.096 0.000 1.170 358 A CA 1.940 54.005 52.037 0.045 0.000 0.636 358 A CB -1.019 17.978 19.000 -0.006 0.000 0.810 358 A HN 0.577 nan 8.150 nan 0.000 0.448 359 A N -0.622 122.211 122.820 0.021 0.000 1.898 359 A HA 0.116 4.495 4.320 0.098 0.000 0.214 359 A C 2.013 179.622 177.584 0.041 0.000 1.183 359 A CA 1.334 53.360 52.037 -0.017 0.000 0.622 359 A CB -0.437 18.500 19.000 -0.106 0.000 0.824 359 A HN 0.412 nan 8.150 nan 0.000 0.444 360 I N -1.783 118.846 120.570 0.098 0.000 2.286 360 I HA -0.118 4.111 4.170 0.098 0.000 0.245 360 I C 2.187 178.441 176.117 0.229 0.000 1.104 360 I CA 0.982 62.375 61.300 0.155 0.000 1.397 360 I CB -0.333 37.786 38.000 0.198 0.000 1.072 360 I HN 0.429 nan 8.210 nan 0.000 0.417 361 F N 1.725 121.775 119.950 0.165 0.000 2.051 361 F HA -0.271 4.316 4.527 0.100 0.000 0.296 361 F C 2.523 178.391 175.800 0.112 0.000 1.122 361 F CA 1.539 59.653 58.000 0.190 0.000 1.201 361 F CB -0.664 38.483 39.000 0.246 0.000 0.978 361 F HN 0.039 nan 8.300 nan 0.000 0.472 362 A N -0.201 122.697 122.820 0.131 0.000 1.896 362 A HA -0.296 4.082 4.320 0.098 0.000 0.220 362 A C 2.379 179.933 177.584 -0.050 0.000 1.206 362 A CA 2.621 54.658 52.037 -0.001 0.000 0.647 362 A CB -1.532 17.500 19.000 0.055 0.000 0.828 362 A HN 0.501 nan 8.150 nan 0.000 0.455 363 S N -0.528 115.153 115.700 -0.031 0.000 2.359 363 S HA -0.090 4.439 4.470 0.098 0.000 0.224 363 S C 2.319 176.949 174.600 0.050 0.000 1.035 363 S CA 1.383 59.550 58.200 -0.054 0.000 1.018 363 S CB -0.578 62.578 63.200 -0.074 0.000 0.876 363 S HN 0.888 nan 8.310 nan 0.000 0.448 364 A N 1.513 124.316 122.820 -0.028 0.000 1.940 364 A HA -0.084 4.294 4.320 0.098 0.000 0.219 364 A C 2.024 179.590 177.584 -0.029 0.000 1.176 364 A CA 1.645 53.652 52.037 -0.050 0.000 0.631 364 A CB -0.731 18.225 19.000 -0.073 0.000 0.814 364 A HN 0.721 nan 8.150 nan 0.000 0.446 365 I N -3.495 116.980 120.570 -0.158 0.000 3.956 365 I HA 0.119 4.348 4.170 0.098 0.000 0.333 365 I C 1.762 177.793 176.117 -0.142 0.000 1.302 365 I CA 0.525 61.710 61.300 -0.191 0.000 1.122 365 I CB -0.361 37.364 38.000 -0.459 0.000 1.013 365 I HN 0.458 nan 8.210 nan 0.000 0.405 366 H N -0.039 118.955 119.070 -0.127 0.000 2.524 366 H HA 0.040 4.660 4.556 0.106 0.000 0.282 366 H C -0.077 175.020 175.328 -0.386 0.000 1.016 366 H CA 0.801 56.761 56.048 -0.146 0.000 1.270 366 H CB -0.073 29.643 29.762 -0.076 0.000 1.394 366 H HN 0.375 nan 8.280 nan 0.000 0.568 367 D N 1.350 121.139 120.400 -1.018 0.000 2.650 367 D HA 0.122 4.821 4.640 0.098 0.000 0.265 367 D C -0.298 175.573 176.300 -0.716 0.000 1.339 367 D CA -0.256 53.057 54.000 -1.145 0.000 0.816 367 D CB 1.003 41.538 40.800 -0.440 0.000 1.091 367 D HN 0.112 nan 8.370 nan 0.000 0.483 368 V N 1.374 120.882 119.914 -0.676 0.000 2.572 368 V HA 0.087 4.266 4.120 0.098 0.000 0.291 368 V C 0.531 176.476 176.094 -0.248 0.000 1.039 368 V CA 0.465 62.231 62.300 -0.889 0.000 1.055 368 V CB 0.990 32.449 31.823 -0.607 0.000 0.969 368 V HN 0.354 nan 8.190 nan 0.000 0.482 369 D N 3.490 123.704 120.400 -0.309 0.000 2.835 369 D HA -0.214 4.485 4.640 0.098 0.000 0.230 369 D C -0.007 176.240 176.300 -0.087 0.000 1.130 369 D CA 1.101 55.096 54.000 -0.008 0.000 0.738 369 D CB -1.573 39.330 40.800 0.170 0.000 1.090 369 D HN 0.861 nan 8.370 nan 0.000 0.433 370 H N 0.046 118.951 119.070 -0.274 0.000 2.767 370 H HA 0.194 4.816 4.556 0.111 0.000 0.316 370 H C -1.515 173.561 175.328 -0.419 0.000 1.059 370 H CA -0.655 55.304 56.048 -0.148 0.000 1.461 370 H CB 1.413 31.155 29.762 -0.034 0.000 1.475 370 H HN 0.129 nan 8.280 nan 0.000 0.531 371 P HA 0.080 nan 4.420 nan 0.000 0.240 371 P C 0.599 177.986 177.300 0.145 0.000 1.190 371 P CA 1.239 64.354 63.100 0.026 0.000 0.781 371 P CB 0.706 32.424 31.700 0.030 0.000 0.931 372 G N -0.344 108.656 108.800 0.333 0.000 2.131 372 G HA2 -0.115 3.903 3.960 0.098 0.000 0.223 372 G HA3 -0.115 3.903 3.960 0.098 0.000 0.223 372 G C -0.032 174.950 174.900 0.137 0.000 0.990 372 G CA -0.016 45.267 45.100 0.305 0.000 0.671 372 G HN 0.568 nan 8.290 nan 0.000 0.521 373 V N -2.115 117.820 119.914 0.035 0.000 3.102 373 V HA 0.966 5.145 4.120 0.098 0.000 0.312 373 V C 0.624 176.696 176.094 -0.036 0.000 1.135 373 V CA -0.094 62.124 62.300 -0.138 0.000 1.022 373 V CB 1.517 33.041 31.823 -0.497 0.000 1.056 373 V HN 1.446 nan 8.190 nan 0.000 0.436 374 S N 1.336 117.021 115.700 -0.024 0.000 2.624 374 S HA 0.260 4.789 4.470 0.098 0.000 0.263 374 S C 0.805 175.428 174.600 0.039 0.000 1.287 374 S CA -0.012 58.194 58.200 0.011 0.000 0.990 374 S CB 0.436 63.625 63.200 -0.019 0.000 0.950 374 S HN 0.820 nan 8.310 nan 0.000 0.561 375 N N 0.795 119.503 118.700 0.013 0.000 2.104 375 N HA -0.158 4.640 4.740 0.098 0.000 0.190 375 N C 1.717 177.247 175.510 0.034 0.000 1.024 375 N CA 1.611 54.667 53.050 0.011 0.000 0.853 375 N CB -0.756 37.735 38.487 0.006 0.000 1.008 375 N HN 0.753 nan 8.380 nan 0.000 0.424 376 Q N 0.001 119.826 119.800 0.041 0.000 2.119 376 Q HA -0.000 4.398 4.340 0.098 0.000 0.201 376 Q C 1.802 177.833 176.000 0.052 0.000 0.972 376 Q CA 0.991 56.814 55.803 0.033 0.000 0.847 376 Q CB -0.520 28.231 28.738 0.022 0.000 0.903 376 Q HN 0.391 nan 8.270 nan 0.000 0.433 377 F N -0.242 119.682 119.950 -0.045 0.000 2.134 377 F HA -0.130 4.446 4.527 0.082 0.000 0.299 377 F C 1.504 177.283 175.800 -0.035 0.000 1.097 377 F CA 1.263 59.241 58.000 -0.037 0.000 1.264 377 F CB -0.059 38.920 39.000 -0.036 0.000 1.001 377 F HN 0.084 nan 8.300 nan 0.000 0.479 378 L N -0.270 121.042 121.223 0.147 0.000 2.093 378 L HA -0.212 4.186 4.340 0.098 0.000 0.208 378 L C 2.352 179.194 176.870 -0.046 0.000 1.085 378 L CA 1.164 56.031 54.840 0.044 0.000 0.755 378 L CB -0.641 41.441 42.059 0.039 0.000 0.904 378 L HN 0.196 nan 8.230 nan 0.000 0.435 379 I N -0.182 120.365 120.570 -0.038 0.000 2.163 379 I HA -0.245 3.983 4.170 0.098 0.000 0.240 379 I C 2.157 178.221 176.117 -0.089 0.000 1.081 379 I CA 1.074 62.346 61.300 -0.048 0.000 1.353 379 I CB -0.412 37.574 38.000 -0.024 0.000 1.054 379 I HN 0.278 nan 8.210 nan 0.000 0.407 380 N N 0.508 119.132 118.700 -0.126 0.000 2.205 380 N HA -0.147 4.652 4.740 0.098 0.000 0.186 380 N C 1.779 177.173 175.510 -0.193 0.000 1.015 380 N CA 1.959 54.918 53.050 -0.151 0.000 0.862 380 N CB -0.631 37.754 38.487 -0.170 0.000 0.986 380 N HN 0.480 nan 8.380 nan 0.000 0.429 381 T N -2.200 112.193 114.554 -0.269 0.000 3.113 381 T HA 0.055 4.464 4.350 0.098 0.000 0.256 381 T C 0.268 174.884 174.700 -0.139 0.000 1.131 381 T CA -0.161 61.789 62.100 -0.249 0.000 1.074 381 T CB -0.087 68.571 68.868 -0.349 0.000 0.944 381 T HN 0.023 nan 8.240 nan 0.000 0.516 382 N N 1.888 120.523 118.700 -0.107 0.000 2.740 382 N HA -0.149 4.649 4.740 0.098 0.000 0.248 382 N C 0.013 175.486 175.510 -0.061 0.000 1.062 382 N CA 0.930 53.937 53.050 -0.071 0.000 0.704 382 N CB -2.077 36.375 38.487 -0.059 0.000 0.968 382 N HN 0.909 nan 8.380 nan 0.000 0.547 383 S N -1.366 114.297 115.700 -0.061 0.000 2.584 383 S HA 0.110 4.639 4.470 0.098 0.000 0.270 383 S C 1.388 175.961 174.600 -0.045 0.000 1.346 383 S CA -0.051 58.123 58.200 -0.045 0.000 1.018 383 S CB 1.969 65.151 63.200 -0.030 0.000 0.899 383 S HN 0.385 nan 8.310 nan 0.000 0.542 384 E N 1.154 121.326 120.200 -0.047 0.000 2.085 384 E HA -0.178 4.230 4.350 0.098 0.000 0.194 384 E C 1.710 178.266 176.600 -0.074 0.000 0.994 384 E CA 1.362 57.727 56.400 -0.059 0.000 0.801 384 E CB -0.290 29.378 29.700 -0.054 0.000 0.743 384 E HN 0.789 nan 8.360 nan 0.000 0.453 385 L N 0.286 121.467 121.223 -0.071 0.000 2.042 385 L HA -0.197 4.202 4.340 0.098 0.000 0.210 385 L C 2.695 179.588 176.870 0.038 0.000 1.076 385 L CA 1.173 55.993 54.840 -0.033 0.000 0.749 385 L CB -0.535 41.471 42.059 -0.090 0.000 0.893 385 L HN 0.257 nan 8.230 nan 0.000 0.432 386 A N -0.130 122.694 122.820 0.008 0.000 1.969 386 A HA -0.116 4.262 4.320 0.098 0.000 0.218 386 A C 2.197 179.782 177.584 0.002 0.000 1.169 386 A CA 1.207 53.258 52.037 0.023 0.000 0.635 386 A CB -0.488 18.509 19.000 -0.005 0.000 0.810 386 A HN 0.385 nan 8.150 nan 0.000 0.445 387 L N -1.852 119.348 121.223 -0.038 0.000 2.179 387 L HA -0.080 4.319 4.340 0.098 0.000 0.208 387 L C 2.630 179.441 176.870 -0.099 0.000 1.096 387 L CA 1.215 56.022 54.840 -0.055 0.000 0.779 387 L CB -0.375 41.650 42.059 -0.058 0.000 0.922 387 L HN 0.434 nan 8.230 nan 0.000 0.443 388 M N -0.458 119.036 119.600 -0.176 0.000 2.132 388 M HA -0.174 4.364 4.480 0.098 0.000 0.263 388 M C 1.390 177.433 176.300 -0.427 0.000 1.065 388 M CA 1.928 57.009 55.300 -0.365 0.000 1.122 388 M CB -0.318 31.939 32.600 -0.572 0.000 1.365 388 M HN 0.120 nan 8.290 nan 0.000 0.411 389 Y N 0.487 120.781 120.300 -0.010 0.000 2.571 389 Y HA 0.300 4.892 4.550 0.071 0.000 0.275 389 Y C 0.228 176.126 175.900 -0.004 0.000 1.179 389 Y CA -0.654 57.445 58.100 -0.002 0.000 1.242 389 Y CB -0.247 38.211 38.460 -0.002 0.000 1.126 389 Y HN 0.293 nan 8.280 nan 0.000 0.524 390 N N 1.380 120.127 118.700 0.079 0.000 2.725 390 N HA -0.247 4.552 4.740 0.098 0.000 0.251 390 N C -0.701 174.843 175.510 0.057 0.000 1.031 390 N CA 1.461 54.541 53.050 0.050 0.000 0.720 390 N CB -1.220 37.295 38.487 0.046 0.000 0.930 390 N HN 0.557 nan 8.380 nan 0.000 0.543 391 D N -2.466 117.970 120.400 0.059 0.000 3.070 391 D HA -0.165 4.534 4.640 0.098 0.000 0.220 391 D C -0.677 175.649 176.300 0.044 0.000 1.176 391 D CA 1.625 55.649 54.000 0.041 0.000 0.924 391 D CB -1.418 39.394 40.800 0.020 0.000 1.124 391 D HN 0.530 nan 8.370 nan 0.000 0.411 392 S N -0.480 115.258 115.700 0.064 0.000 2.498 392 S HA 0.435 4.964 4.470 0.098 0.000 0.317 392 S C 0.405 175.020 174.600 0.025 0.000 1.090 392 S CA -0.533 57.694 58.200 0.046 0.000 1.089 392 S CB 2.109 65.341 63.200 0.054 0.000 0.997 392 S HN 0.136 nan 8.310 nan 0.000 0.470 393 S N 1.440 117.143 115.700 0.004 0.000 3.410 393 S HA -0.142 4.386 4.470 0.098 0.000 0.369 393 S C 1.428 175.969 174.600 -0.099 0.000 0.961 393 S CA 0.378 58.561 58.200 -0.028 0.000 1.248 393 S CB -1.541 61.644 63.200 -0.025 0.000 0.914 393 S HN 0.635 nan 8.310 nan 0.000 0.497 394 V N 0.658 120.534 119.914 -0.064 0.000 2.231 394 V HA -0.273 3.906 4.120 0.098 0.000 0.248 394 V C 2.268 178.238 176.094 -0.207 0.000 1.054 394 V CA 2.539 64.793 62.300 -0.077 0.000 1.015 394 V CB -0.491 31.333 31.823 0.002 0.000 0.638 394 V HN 0.682 nan 8.190 nan 0.000 0.444 395 L N -0.616 120.487 121.223 -0.199 0.000 2.046 395 L HA -0.212 4.187 4.340 0.098 0.000 0.208 395 L C 2.614 179.194 176.870 -0.484 0.000 1.077 395 L CA 1.626 56.244 54.840 -0.369 0.000 0.747 395 L CB -0.479 41.402 42.059 -0.298 0.000 0.896 395 L HN 0.354 nan 8.230 nan 0.000 0.432 396 E N -0.345 119.753 120.200 -0.170 0.000 2.072 396 E HA -0.142 4.267 4.350 0.098 0.000 0.190 396 E C 1.985 178.508 176.600 -0.129 0.000 0.982 396 E CA 0.684 57.088 56.400 0.007 0.000 0.803 396 E CB -0.178 29.565 29.700 0.071 0.000 0.755 396 E HN 0.336 nan 8.360 nan 0.000 0.453 397 N N 0.161 118.671 118.700 -0.317 0.000 2.104 397 N HA -0.207 4.592 4.740 0.098 0.000 0.190 397 N C 1.815 177.058 175.510 -0.446 0.000 1.024 397 N CA 1.393 54.140 53.050 -0.506 0.000 0.853 397 N CB -0.338 37.466 38.487 -1.139 0.000 1.008 397 N HN 0.268 nan 8.380 nan 0.000 0.424 398 H N 0.860 119.577 119.070 -0.589 0.000 2.353 398 H HA -0.060 4.552 4.556 0.093 0.000 0.300 398 H C 1.869 177.081 175.328 -0.193 0.000 1.090 398 H CA 1.747 57.625 56.048 -0.284 0.000 1.327 398 H CB -0.176 29.431 29.762 -0.258 0.000 1.383 398 H HN 0.307 nan 8.280 nan 0.000 0.508 399 H N -0.000 118.956 119.070 -0.190 0.000 2.319 399 H HA -0.128 4.491 4.556 0.105 0.000 0.299 399 H C 2.644 177.837 175.328 -0.224 0.000 1.092 399 H CA 1.523 57.427 56.048 -0.240 0.000 1.302 399 H CB -0.559 29.117 29.762 -0.142 0.000 1.373 399 H HN 0.350 nan 8.280 nan 0.000 0.497 400 L N 0.197 121.404 121.223 -0.028 0.000 1.970 400 L HA -0.192 4.207 4.340 0.098 0.000 0.212 400 L C 2.960 179.839 176.870 0.014 0.000 1.071 400 L CA 1.151 55.952 54.840 -0.065 0.000 0.751 400 L CB -0.655 41.451 42.059 0.078 0.000 0.889 400 L HN 0.224 nan 8.230 nan 0.000 0.432 401 A N -0.360 122.513 122.820 0.088 0.000 1.915 401 A HA -0.236 4.143 4.320 0.098 0.000 0.220 401 A C 2.271 179.911 177.584 0.093 0.000 1.198 401 A CA 2.534 54.672 52.037 0.168 0.000 0.647 401 A CB -1.088 18.028 19.000 0.193 0.000 0.825 401 A HN 0.258 nan 8.150 nan 0.000 0.456 402 V N -0.491 119.362 119.914 -0.101 0.000 2.548 402 V HA -0.082 4.097 4.120 0.098 0.000 0.249 402 V C 2.749 178.791 176.094 -0.086 0.000 1.055 402 V CA 1.679 63.891 62.300 -0.147 0.000 1.065 402 V CB -1.290 30.331 31.823 -0.338 0.000 0.681 402 V HN 0.642 nan 8.190 nan 0.000 0.462 403 G N -0.539 108.203 108.800 -0.096 0.000 2.402 403 G HA2 -0.196 3.822 3.960 0.098 0.000 0.216 403 G HA3 -0.196 3.822 3.960 0.098 0.000 0.216 403 G C 1.407 176.436 174.900 0.214 0.000 1.162 403 G CA 0.668 45.743 45.100 -0.041 0.000 0.777 403 G HN 0.417 nan 8.290 nan 0.000 0.539 404 F N 0.954 121.062 119.950 0.262 0.000 2.074 404 F HA 0.164 4.748 4.527 0.096 0.000 0.293 404 F C 2.652 178.563 175.800 0.185 0.000 1.116 404 F CA 1.151 59.308 58.000 0.262 0.000 1.212 404 F CB -0.605 38.506 39.000 0.185 0.000 0.998 404 F HN -0.005 nan 8.300 nan 0.000 0.471 405 K N 0.237 120.830 120.400 0.321 0.000 2.173 405 K HA -0.193 4.186 4.320 0.098 0.000 0.207 405 K C 1.916 178.600 176.600 0.139 0.000 1.046 405 K CA 1.197 57.592 56.287 0.180 0.000 0.929 405 K CB -0.507 32.062 32.500 0.114 0.000 0.720 405 K HN 0.268 nan 8.250 nan 0.000 0.453 406 L N 0.765 122.068 121.223 0.132 0.000 2.465 406 L HA -0.114 4.284 4.340 0.098 0.000 0.224 406 L C 1.823 178.867 176.870 0.289 0.000 1.145 406 L CA 0.341 55.234 54.840 0.088 0.000 0.834 406 L CB -0.205 41.785 42.059 -0.116 0.000 0.944 406 L HN 0.199 nan 8.230 nan 0.000 0.451 407 L N -0.888 120.546 121.223 0.352 0.000 2.093 407 L HA -0.209 4.190 4.340 0.098 0.000 0.208 407 L C 2.368 179.322 176.870 0.140 0.000 1.085 407 L CA 1.157 56.133 54.840 0.225 0.000 0.755 407 L CB -0.418 41.720 42.059 0.131 0.000 0.904 407 L HN 0.314 nan 8.230 nan 0.000 0.435 408 Q N -0.112 119.765 119.800 0.127 0.000 2.437 408 Q HA -0.074 4.325 4.340 0.098 0.000 0.210 408 Q C 0.502 176.545 176.000 0.072 0.000 0.972 408 Q CA 0.453 56.308 55.803 0.085 0.000 0.903 408 Q CB -0.036 28.748 28.738 0.077 0.000 0.967 408 Q HN 0.538 nan 8.270 nan 0.000 0.486 409 E N 1.203 121.452 120.200 0.082 0.000 2.585 409 E HA -0.019 4.390 4.350 0.098 0.000 0.256 409 E C -0.160 176.474 176.600 0.056 0.000 1.383 409 E CA -0.211 56.226 56.400 0.062 0.000 1.029 409 E CB 0.375 30.107 29.700 0.055 0.000 1.044 409 E HN -0.021 nan 8.360 nan 0.000 0.595 410 E N 1.547 121.774 120.200 0.045 0.000 2.265 410 E HA -0.091 4.318 4.350 0.098 0.000 0.272 410 E C -0.314 176.307 176.600 0.035 0.000 1.067 410 E CA 0.354 56.776 56.400 0.035 0.000 0.900 410 E CB -0.433 29.283 29.700 0.028 0.000 1.017 410 E HN 0.585 nan 8.360 nan 0.000 0.431 411 N N 3.710 122.429 118.700 0.032 0.000 2.714 411 N HA -0.257 4.541 4.740 0.098 0.000 0.253 411 N C -0.543 174.990 175.510 0.039 0.000 1.024 411 N CA 0.523 53.589 53.050 0.027 0.000 0.726 411 N CB -1.105 37.393 38.487 0.019 0.000 0.908 411 N HN 0.547 nan 8.380 nan 0.000 0.542 412 C N -0.619 118.715 119.300 0.058 0.000 3.364 412 C HA 0.120 4.638 4.460 0.098 0.000 0.340 412 C C 0.822 175.829 174.990 0.030 0.000 1.336 412 C CA -0.162 58.925 59.018 0.114 0.000 1.778 412 C CB -0.382 27.476 27.740 0.196 0.000 2.398 412 C HN 0.560 nan 8.230 nan 0.000 0.667 413 D N 2.320 122.709 120.400 -0.019 0.000 2.489 413 D HA 0.067 4.766 4.640 0.098 0.000 0.237 413 D C 1.357 177.541 176.300 -0.194 0.000 1.212 413 D CA -0.068 53.876 54.000 -0.095 0.000 1.058 413 D CB -0.226 40.563 40.800 -0.018 0.000 1.098 413 D HN 0.624 nan 8.370 nan 0.000 0.509 414 I N -1.055 119.246 120.570 -0.447 0.000 2.614 414 I HA -0.069 4.160 4.170 0.098 0.000 0.258 414 I C 0.552 176.440 176.117 -0.380 0.000 1.189 414 I CA 0.684 61.705 61.300 -0.465 0.000 1.462 414 I CB -0.344 37.274 38.000 -0.636 0.000 1.092 414 I HN 0.016 nan 8.210 nan 0.000 0.442 415 F N 2.478 122.346 119.950 -0.136 0.000 2.645 415 F HA 0.171 4.755 4.527 0.095 0.000 0.300 415 F C 2.383 178.152 175.800 -0.051 0.000 1.115 415 F CA -0.436 57.493 58.000 -0.118 0.000 1.355 415 F CB -0.839 38.050 39.000 -0.185 0.000 1.026 415 F HN 0.259 nan 8.300 nan 0.000 0.536 416 Q N 0.084 119.935 119.800 0.085 0.000 2.124 416 Q HA -0.185 4.214 4.340 0.098 0.000 0.202 416 Q C 0.529 176.576 176.000 0.078 0.000 0.977 416 Q CA 1.630 57.474 55.803 0.068 0.000 0.850 416 Q CB -0.477 28.283 28.738 0.036 0.000 0.901 416 Q HN 0.216 nan 8.270 nan 0.000 0.429 417 N N 0.535 119.293 118.700 0.098 0.000 2.375 417 N HA 0.198 4.997 4.740 0.098 0.000 0.220 417 N C -1.097 174.488 175.510 0.125 0.000 1.170 417 N CA 0.154 53.264 53.050 0.100 0.000 0.833 417 N CB 0.270 38.819 38.487 0.103 0.000 1.069 417 N HN 0.155 nan 8.380 nan 0.000 0.479 418 L N 0.471 121.767 121.223 0.121 0.000 2.346 418 L HA 0.292 4.691 4.340 0.098 0.000 0.276 418 L C 0.673 177.581 176.870 0.064 0.000 1.006 418 L CA -0.615 54.299 54.840 0.122 0.000 0.817 418 L CB 1.569 43.689 42.059 0.101 0.000 1.272 418 L HN 0.044 nan 8.230 nan 0.000 0.421 419 T N -0.925 113.663 114.554 0.057 0.000 2.903 419 T HA 0.047 4.456 4.350 0.098 0.000 0.314 419 T C 1.229 175.930 174.700 0.003 0.000 1.078 419 T CA -0.231 61.885 62.100 0.028 0.000 1.114 419 T CB 0.487 69.371 68.868 0.027 0.000 0.987 419 T HN 0.674 nan 8.240 nan 0.000 0.548 420 K N 1.682 122.079 120.400 -0.005 0.000 2.077 420 K HA -0.268 4.110 4.320 0.098 0.000 0.213 420 K C 2.658 179.238 176.600 -0.034 0.000 1.051 420 K CA 2.361 58.634 56.287 -0.023 0.000 0.929 420 K CB -0.794 31.695 32.500 -0.019 0.000 0.715 420 K HN 0.744 nan 8.250 nan 0.000 0.451 421 K N 0.778 121.164 120.400 -0.023 0.000 2.155 421 K HA -0.137 4.242 4.320 0.098 0.000 0.203 421 K C 2.003 178.584 176.600 -0.032 0.000 1.052 421 K CA 1.651 57.922 56.287 -0.027 0.000 0.948 421 K CB -0.624 31.868 32.500 -0.014 0.000 0.728 421 K HN 0.500 nan 8.250 nan 0.000 0.448 422 Q N -0.327 119.462 119.800 -0.019 0.000 1.967 422 Q HA -0.123 4.275 4.340 0.098 0.000 0.202 422 Q C 2.585 178.523 176.000 -0.103 0.000 0.985 422 Q CA 1.738 57.525 55.803 -0.026 0.000 0.839 422 Q CB -0.130 28.623 28.738 0.025 0.000 0.906 422 Q HN 0.534 nan 8.270 nan 0.000 0.423 423 R N 0.512 120.937 120.500 -0.125 0.000 2.112 423 R HA -0.241 4.158 4.340 0.098 0.000 0.242 423 R C 2.319 178.506 176.300 -0.187 0.000 1.137 423 R CA 1.960 57.939 56.100 -0.202 0.000 0.944 423 R CB -0.357 29.857 30.300 -0.144 0.000 0.857 423 R HN 0.412 nan 8.270 nan 0.000 0.435 424 Q N -0.254 119.469 119.800 -0.128 0.000 2.181 424 Q HA -0.164 4.234 4.340 0.098 0.000 0.205 424 Q C 2.250 178.185 176.000 -0.110 0.000 0.980 424 Q CA 1.939 57.672 55.803 -0.117 0.000 0.862 424 Q CB -0.058 28.627 28.738 -0.088 0.000 0.905 424 Q HN 0.382 nan 8.270 nan 0.000 0.429 425 S N -0.057 115.584 115.700 -0.097 0.000 2.441 425 S HA -0.027 4.502 4.470 0.098 0.000 0.224 425 S C 1.846 176.413 174.600 -0.055 0.000 1.043 425 S CA 0.018 58.178 58.200 -0.068 0.000 0.948 425 S CB -0.155 63.023 63.200 -0.037 0.000 0.810 425 S HN 0.389 nan 8.310 nan 0.000 0.504 426 L N 1.739 122.884 121.223 -0.131 0.000 2.012 426 L HA -0.022 4.377 4.340 0.098 0.000 0.210 426 L C 2.867 179.677 176.870 -0.102 0.000 1.073 426 L CA 1.895 56.623 54.840 -0.186 0.000 0.748 426 L CB -0.487 41.303 42.059 -0.449 0.000 0.891 426 L HN 0.363 nan 8.230 nan 0.000 0.431 427 R N 0.131 120.551 120.500 -0.133 0.000 2.094 427 R HA -0.292 4.107 4.340 0.098 0.000 0.239 427 R C 2.469 178.811 176.300 0.070 0.000 1.137 427 R CA 2.373 58.450 56.100 -0.038 0.000 0.943 427 R CB -0.333 29.831 30.300 -0.225 0.000 0.850 427 R HN 0.353 nan 8.270 nan 0.000 0.433 428 K N -0.112 120.295 120.400 0.012 0.000 2.097 428 K HA -0.149 4.229 4.320 0.098 0.000 0.206 428 K C 2.149 178.835 176.600 0.143 0.000 1.049 428 K CA 1.864 58.179 56.287 0.048 0.000 0.933 428 K CB -0.031 32.449 32.500 -0.034 0.000 0.717 428 K HN 0.233 nan 8.250 nan 0.000 0.442 429 M N -0.087 119.606 119.600 0.155 0.000 2.099 429 M HA -0.154 4.385 4.480 0.098 0.000 0.262 429 M C 2.100 178.488 176.300 0.146 0.000 1.067 429 M CA 1.205 56.616 55.300 0.186 0.000 1.124 429 M CB -0.019 32.665 32.600 0.139 0.000 1.353 429 M HN -0.006 nan 8.290 nan 0.000 0.410 430 V N 0.956 120.973 119.914 0.172 0.000 2.332 430 V HA -0.297 3.882 4.120 0.098 0.000 0.248 430 V C 2.184 178.391 176.094 0.188 0.000 1.055 430 V CA 1.865 64.289 62.300 0.208 0.000 1.038 430 V CB -0.619 31.404 31.823 0.333 0.000 0.651 430 V HN 0.426 nan 8.190 nan 0.000 0.450 431 I N 0.002 120.718 120.570 0.243 0.000 2.127 431 I HA -0.258 3.970 4.170 0.098 0.000 0.241 431 I C 2.325 178.520 176.117 0.131 0.000 1.075 431 I CA 1.803 63.225 61.300 0.204 0.000 1.334 431 I CB -0.612 37.513 38.000 0.209 0.000 1.040 431 I HN 0.294 nan 8.210 nan 0.000 0.405 432 D N 0.874 121.352 120.400 0.130 0.000 2.158 432 D HA -0.161 4.538 4.640 0.098 0.000 0.197 432 D C 2.194 178.527 176.300 0.056 0.000 0.995 432 D CA 1.392 55.452 54.000 0.100 0.000 0.846 432 D CB -0.129 40.755 40.800 0.139 0.000 0.941 432 D HN 0.371 nan 8.370 nan 0.000 0.456 433 I N -0.015 120.586 120.570 0.051 0.000 2.206 433 I HA -0.190 4.039 4.170 0.098 0.000 0.239 433 I C 2.375 178.506 176.117 0.024 0.000 1.078 433 I CA 0.490 61.798 61.300 0.014 0.000 1.367 433 I CB -0.188 37.812 38.000 -0.000 0.000 1.078 433 I HN -0.125 nan 8.210 nan 0.000 0.413 434 V N 1.221 121.165 119.914 0.050 0.000 2.343 434 V HA -0.274 3.905 4.120 0.098 0.000 0.247 434 V C 2.386 178.526 176.094 0.076 0.000 1.051 434 V CA 1.602 63.945 62.300 0.072 0.000 1.036 434 V CB -0.637 31.229 31.823 0.072 0.000 0.654 434 V HN 0.385 nan 8.190 nan 0.000 0.451 435 L N 0.188 121.448 121.223 0.062 0.000 2.265 435 L HA -0.133 4.266 4.340 0.098 0.000 0.215 435 L C 2.488 179.373 176.870 0.026 0.000 1.117 435 L CA 1.239 56.107 54.840 0.046 0.000 0.782 435 L CB -0.582 41.504 42.059 0.044 0.000 0.914 435 L HN 0.399 nan 8.230 nan 0.000 0.441 436 A N -0.521 122.303 122.820 0.007 0.000 2.206 436 A HA -0.093 4.286 4.320 0.098 0.000 0.211 436 A C 2.173 179.708 177.584 -0.082 0.000 1.158 436 A CA 1.289 53.296 52.037 -0.050 0.000 0.761 436 A CB -0.596 18.364 19.000 -0.068 0.000 0.801 436 A HN 0.486 nan 8.150 nan 0.000 0.473 437 T N -2.399 112.165 114.554 0.016 0.000 3.160 437 T HA 0.001 4.410 4.350 0.098 0.000 0.257 437 T C 0.459 175.239 174.700 0.132 0.000 1.147 437 T CA 0.394 62.553 62.100 0.099 0.000 1.064 437 T CB -0.395 68.583 68.868 0.184 0.000 0.949 437 T HN 0.289 nan 8.240 nan 0.000 0.526 438 D N 1.296 121.745 120.400 0.081 0.000 2.358 438 D HA 0.081 4.780 4.640 0.098 0.000 0.258 438 D C 1.230 177.583 176.300 0.087 0.000 1.223 438 D CA -0.395 53.659 54.000 0.090 0.000 0.886 438 D CB 0.706 41.540 40.800 0.057 0.000 1.120 438 D HN -0.036 nan 8.370 nan 0.000 0.482 439 M N 2.506 122.186 119.600 0.133 0.000 2.346 439 M HA -0.165 4.374 4.480 0.098 0.000 0.263 439 M C 1.877 178.258 176.300 0.135 0.000 1.064 439 M CA 0.859 56.253 55.300 0.157 0.000 1.083 439 M CB -1.055 31.639 32.600 0.157 0.000 1.399 439 M HN 0.493 nan 8.290 nan 0.000 0.435 440 S N -0.599 115.158 115.700 0.094 0.000 2.507 440 S HA -0.047 4.481 4.470 0.098 0.000 0.235 440 S C 1.494 176.136 174.600 0.070 0.000 0.988 440 S CA 0.587 58.835 58.200 0.080 0.000 0.944 440 S CB -0.161 63.073 63.200 0.056 0.000 0.762 440 S HN 0.343 nan 8.310 nan 0.000 0.526 441 K N 0.522 120.953 120.400 0.051 0.000 2.367 441 K HA 0.161 4.540 4.320 0.098 0.000 0.194 441 K C 1.432 178.028 176.600 -0.007 0.000 1.027 441 K CA 0.456 56.747 56.287 0.008 0.000 1.075 441 K CB -0.445 32.036 32.500 -0.032 0.000 0.845 441 K HN 0.617 nan 8.250 nan 0.000 0.529 442 H N 1.856 120.895 119.070 -0.052 0.000 2.265 442 H HA -0.101 4.513 4.556 0.097 0.000 0.293 442 H C 1.873 177.219 175.328 0.030 0.000 1.089 442 H CA 2.191 58.229 56.048 -0.017 0.000 1.244 442 H CB 0.161 30.002 29.762 0.131 0.000 1.355 442 H HN -0.094 nan 8.280 nan 0.000 0.485 443 M N 0.344 119.931 119.600 -0.022 0.000 2.117 443 M HA -0.160 4.378 4.480 0.098 0.000 0.262 443 M C 1.902 178.145 176.300 -0.096 0.000 1.065 443 M CA 1.171 56.422 55.300 -0.081 0.000 1.114 443 M CB -0.899 31.738 32.600 0.062 0.000 1.361 443 M HN 0.406 nan 8.290 nan 0.000 0.408 444 N N 0.575 119.243 118.700 -0.054 0.000 2.120 444 N HA -0.126 4.673 4.740 0.098 0.000 0.188 444 N C 1.722 177.188 175.510 -0.073 0.000 1.024 444 N CA 1.057 54.080 53.050 -0.046 0.000 0.852 444 N CB -0.489 37.983 38.487 -0.024 0.000 1.003 444 N HN 0.180 nan 8.380 nan 0.000 0.424 445 L N 0.623 121.778 121.223 -0.112 0.000 2.083 445 L HA -0.056 4.343 4.340 0.098 0.000 0.209 445 L C 2.035 178.843 176.870 -0.103 0.000 1.083 445 L CA 0.966 55.739 54.840 -0.113 0.000 0.752 445 L CB -0.760 41.197 42.059 -0.170 0.000 0.899 445 L HN 0.149 nan 8.230 nan 0.000 0.433 446 L N -1.013 120.104 121.223 -0.176 0.000 2.131 446 L HA 0.040 4.439 4.340 0.098 0.000 0.206 446 L C 2.471 179.298 176.870 -0.072 0.000 1.087 446 L CA 1.725 56.482 54.840 -0.137 0.000 0.767 446 L CB -0.933 40.988 42.059 -0.230 0.000 0.917 446 L HN 0.179 nan 8.230 nan 0.000 0.441 447 A N -0.445 122.336 122.820 -0.065 0.000 1.865 447 A HA -0.252 4.126 4.320 0.098 0.000 0.217 447 A C 2.016 179.585 177.584 -0.025 0.000 1.191 447 A CA 2.126 54.143 52.037 -0.033 0.000 0.623 447 A CB -0.922 18.063 19.000 -0.024 0.000 0.826 447 A HN 0.501 nan 8.150 nan 0.000 0.444 448 D N -0.683 119.701 120.400 -0.027 0.000 2.144 448 D HA -0.103 4.595 4.640 0.098 0.000 0.199 448 D C 1.826 178.118 176.300 -0.013 0.000 0.984 448 D CA 1.112 55.102 54.000 -0.017 0.000 0.834 448 D CB -0.394 40.396 40.800 -0.016 0.000 0.955 448 D HN 0.323 nan 8.370 nan 0.000 0.465 449 L N 1.166 122.382 121.223 -0.011 0.000 2.046 449 L HA -0.180 4.219 4.340 0.098 0.000 0.208 449 L C 2.423 179.284 176.870 -0.016 0.000 1.077 449 L CA 2.391 57.232 54.840 0.003 0.000 0.747 449 L CB -0.782 41.294 42.059 0.028 0.000 0.896 449 L HN -0.018 nan 8.230 nan 0.000 0.432 450 K N -1.446 118.943 120.400 -0.019 0.000 2.026 450 K HA -0.156 4.223 4.320 0.098 0.000 0.208 450 K C 2.003 178.589 176.600 -0.025 0.000 1.048 450 K CA 2.198 58.472 56.287 -0.021 0.000 0.929 450 K CB -1.936 30.555 32.500 -0.015 0.000 0.713 450 K HN 0.540 nan 8.250 nan 0.000 0.439 451 T N 0.339 114.881 114.554 -0.020 0.000 2.699 451 T HA -0.176 4.232 4.350 0.098 0.000 0.268 451 T C 2.523 177.207 174.700 -0.027 0.000 1.036 451 T CA 3.147 65.235 62.100 -0.020 0.000 1.147 451 T CB -0.664 68.195 68.868 -0.015 0.000 0.862 451 T HN 0.661 nan 8.240 nan 0.000 0.446 452 M N 0.744 120.326 119.600 -0.030 0.000 2.117 452 M HA 0.032 4.570 4.480 0.098 0.000 0.262 452 M C 2.756 179.021 176.300 -0.058 0.000 1.065 452 M CA 1.589 56.865 55.300 -0.041 0.000 1.114 452 M CB -1.786 30.791 32.600 -0.038 0.000 1.361 452 M HN 0.279 nan 8.290 nan 0.000 0.408 453 V N 1.229 121.106 119.914 -0.063 0.000 2.407 453 V HA -0.191 3.987 4.120 0.098 0.000 0.248 453 V C 2.997 179.054 176.094 -0.061 0.000 1.055 453 V CA 2.463 64.718 62.300 -0.075 0.000 1.049 453 V CB -1.376 30.402 31.823 -0.075 0.000 0.662 453 V HN 0.860 nan 8.190 nan 0.000 0.455 454 E N 0.125 120.298 120.200 -0.046 0.000 2.047 454 E HA -0.253 4.155 4.350 0.098 0.000 0.191 454 E C 2.046 178.622 176.600 -0.039 0.000 0.987 454 E CA 1.817 58.194 56.400 -0.039 0.000 0.799 454 E CB -0.867 28.816 29.700 -0.028 0.000 0.752 454 E HN 0.778 nan 8.360 nan 0.000 0.449 455 T N -1.841 112.691 114.554 -0.037 0.000 3.223 455 T HA 0.266 4.675 4.350 0.098 0.000 0.259 455 T C 0.596 175.270 174.700 -0.042 0.000 1.015 455 T CA 0.062 62.142 62.100 -0.035 0.000 0.908 455 T CB -0.393 68.459 68.868 -0.027 0.000 1.054 455 T HN 0.318 nan 8.240 nan 0.000 0.567 456 K N 1.428 121.797 120.400 -0.052 0.000 2.527 456 K HA 0.395 4.774 4.320 0.098 0.000 0.278 456 K C 0.011 176.577 176.600 -0.058 0.000 0.981 456 K CA 0.450 56.699 56.287 -0.064 0.000 1.009 456 K CB 0.154 32.608 32.500 -0.077 0.000 0.895 456 K HN 0.524 nan 8.250 nan 0.000 0.493 457 K N 2.176 122.539 120.400 -0.061 0.000 2.482 457 K HA 0.640 5.018 4.320 0.098 0.000 0.257 457 K C -1.636 174.925 176.600 -0.066 0.000 0.969 457 K CA -0.687 55.567 56.287 -0.056 0.000 0.842 457 K CB 2.191 34.663 32.500 -0.047 0.000 1.359 457 K HN 0.429 nan 8.250 nan 0.000 0.441 458 V N 0.603 120.481 119.914 -0.060 0.000 3.130 458 V HA 0.764 4.942 4.120 0.098 0.000 0.310 458 V C 0.367 176.427 176.094 -0.057 0.000 1.158 458 V CA 0.328 62.589 62.300 -0.065 0.000 1.029 458 V CB 2.554 34.341 31.823 -0.060 0.000 1.057 458 V HN 1.379 nan 8.190 nan 0.000 0.436 459 T N -0.330 114.188 114.554 -0.060 0.000 2.852 459 T HA 0.259 4.667 4.350 0.098 0.000 0.281 459 T C 1.345 176.020 174.700 -0.042 0.000 0.993 459 T CA 0.530 62.599 62.100 -0.052 0.000 0.933 459 T CB 1.110 69.943 68.868 -0.058 0.000 1.187 459 T HN 0.757 nan 8.240 nan 0.000 0.559 460 S N -0.248 115.430 115.700 -0.037 0.000 2.368 460 S HA -0.112 4.417 4.470 0.098 0.000 0.225 460 S C 2.136 176.717 174.600 -0.032 0.000 1.030 460 S CA 1.622 59.804 58.200 -0.031 0.000 0.999 460 S CB -1.215 61.969 63.200 -0.026 0.000 0.844 460 S HN 0.683 nan 8.310 nan 0.000 0.459 461 S N 0.058 115.736 115.700 -0.036 0.000 2.469 461 S HA 0.151 4.679 4.470 0.098 0.000 0.238 461 S C 1.591 176.167 174.600 -0.040 0.000 0.998 461 S CA 0.965 59.143 58.200 -0.037 0.000 0.957 461 S CB -0.514 62.661 63.200 -0.041 0.000 0.764 461 S HN 1.057 nan 8.310 nan 0.000 0.514 462 G N 0.557 109.330 108.800 -0.045 0.000 2.175 462 G HA2 -0.258 3.760 3.960 0.098 0.000 0.244 462 G HA3 -0.258 3.760 3.960 0.098 0.000 0.244 462 G C 0.277 175.141 174.900 -0.060 0.000 0.982 462 G CA 0.114 45.186 45.100 -0.047 0.000 0.641 462 G HN 0.915 nan 8.290 nan 0.000 0.527 463 V N -1.328 118.543 119.914 -0.071 0.000 3.036 463 V HA 0.839 5.018 4.120 0.098 0.000 0.308 463 V C 1.121 177.149 176.094 -0.109 0.000 1.070 463 V CA -1.316 60.928 62.300 -0.093 0.000 1.056 463 V CB 1.621 33.384 31.823 -0.101 0.000 1.084 463 V HN 0.647 nan 8.190 nan 0.000 0.471 464 L N 2.361 123.500 121.223 -0.139 0.000 2.462 464 L HA 0.333 4.732 4.340 0.098 0.000 0.272 464 L C -0.176 176.602 176.870 -0.153 0.000 1.166 464 L CA 0.275 55.026 54.840 -0.149 0.000 0.880 464 L CB 0.393 42.343 42.059 -0.182 0.000 1.142 464 L HN 0.775 nan 8.230 nan 0.000 0.473 465 L N 6.546 127.699 121.223 -0.118 0.000 2.265 465 L HA 0.474 4.872 4.340 0.098 0.000 0.288 465 L C -0.990 175.823 176.870 -0.095 0.000 1.058 465 L CA 0.216 54.995 54.840 -0.102 0.000 0.809 465 L CB 0.611 42.627 42.059 -0.072 0.000 1.179 465 L HN 0.513 nan 8.230 nan 0.000 0.429 466 L N 5.338 126.502 121.223 -0.099 0.000 2.377 466 L HA 0.400 4.798 4.340 0.098 0.000 0.270 466 L C 0.073 176.922 176.870 -0.036 0.000 0.991 466 L CA -0.456 54.343 54.840 -0.068 0.000 0.851 466 L CB 1.472 43.479 42.059 -0.086 0.000 1.218 466 L HN 0.493 nan 8.230 nan 0.000 0.420 467 D N 1.199 121.589 120.400 -0.017 0.000 2.194 467 D HA -0.026 4.673 4.640 0.098 0.000 0.204 467 D C 0.257 176.573 176.300 0.025 0.000 0.964 467 D CA 1.051 55.050 54.000 -0.001 0.000 0.846 467 D CB 0.186 40.986 40.800 -0.000 0.000 0.962 467 D HN 0.682 nan 8.370 nan 0.000 0.490 468 N N -2.239 116.483 118.700 0.037 0.000 2.357 468 N HA 0.123 4.922 4.740 0.098 0.000 0.284 468 N C 0.150 175.722 175.510 0.103 0.000 1.236 468 N CA -0.858 52.237 53.050 0.075 0.000 0.774 468 N CB 1.039 39.563 38.487 0.062 0.000 1.534 468 N HN -0.254 nan 8.380 nan 0.000 0.478 469 Y N 1.486 121.807 120.300 0.034 0.000 2.114 469 Y HA -0.245 4.363 4.550 0.096 0.000 0.282 469 Y C 2.136 178.064 175.900 0.046 0.000 1.165 469 Y CA 2.277 60.403 58.100 0.044 0.000 1.148 469 Y CB -0.402 38.077 38.460 0.032 0.000 0.972 469 Y HN 0.694 nan 8.280 nan 0.000 0.504 470 S N 0.238 116.004 115.700 0.109 0.000 2.380 470 S HA -0.283 4.246 4.470 0.098 0.000 0.229 470 S C 1.616 176.182 174.600 -0.057 0.000 1.050 470 S CA 1.840 60.056 58.200 0.026 0.000 1.100 470 S CB -0.582 62.654 63.200 0.061 0.000 0.984 470 S HN 0.581 nan 8.310 nan 0.000 0.434 471 D N 0.344 120.729 120.400 -0.024 0.000 2.117 471 D HA -0.031 4.667 4.640 0.098 0.000 0.197 471 D C 2.256 178.549 176.300 -0.012 0.000 0.987 471 D CA 0.876 54.866 54.000 -0.016 0.000 0.829 471 D CB -0.243 40.553 40.800 -0.007 0.000 0.961 471 D HN 0.333 nan 8.370 nan 0.000 0.460 472 R N -0.076 120.407 120.500 -0.028 0.000 2.073 472 R HA -0.089 4.310 4.340 0.098 0.000 0.234 472 R C 2.259 178.535 176.300 -0.040 0.000 1.134 472 R CA 0.710 56.846 56.100 0.061 0.000 0.952 472 R CB -0.354 29.978 30.300 0.053 0.000 0.850 472 R HN 0.144 nan 8.270 nan 0.000 0.433 473 I N 1.403 121.779 120.570 -0.324 0.000 2.353 473 I HA -0.192 4.037 4.170 0.098 0.000 0.248 473 I C 2.011 178.037 176.117 -0.152 0.000 1.119 473 I CA 1.431 62.518 61.300 -0.355 0.000 1.417 473 I CB -0.153 37.443 38.000 -0.674 0.000 1.078 473 I HN 0.115 nan 8.210 nan 0.000 0.421 474 Q N -0.683 119.058 119.800 -0.097 0.000 2.135 474 Q HA -0.196 4.202 4.340 0.098 0.000 0.204 474 Q C 2.277 178.298 176.000 0.034 0.000 0.981 474 Q CA 2.027 57.814 55.803 -0.026 0.000 0.856 474 Q CB -0.210 28.520 28.738 -0.012 0.000 0.902 474 Q HN 0.408 nan 8.270 nan 0.000 0.425 475 V N 0.651 120.615 119.914 0.083 0.000 2.307 475 V HA -0.243 3.936 4.120 0.098 0.000 0.245 475 V C 2.097 178.301 176.094 0.182 0.000 1.045 475 V CA 1.477 63.908 62.300 0.220 0.000 1.024 475 V CB -0.418 31.588 31.823 0.304 0.000 0.651 475 V HN 0.355 nan 8.190 nan 0.000 0.449 476 L N -0.706 120.519 121.223 0.002 0.000 2.046 476 L HA -0.231 4.168 4.340 0.098 0.000 0.208 476 L C 2.656 179.467 176.870 -0.098 0.000 1.077 476 L CA 1.569 56.326 54.840 -0.139 0.000 0.747 476 L CB -0.633 41.259 42.059 -0.278 0.000 0.896 476 L HN 0.368 nan 8.230 nan 0.000 0.432 477 Q N 0.002 119.762 119.800 -0.067 0.000 1.985 477 Q HA -0.231 4.168 4.340 0.098 0.000 0.207 477 Q C 2.088 178.057 176.000 -0.052 0.000 0.996 477 Q CA 1.826 57.594 55.803 -0.058 0.000 0.851 477 Q CB -0.231 28.478 28.738 -0.049 0.000 0.921 477 Q HN 0.484 nan 8.270 nan 0.000 0.418 478 N N 0.246 118.935 118.700 -0.018 0.000 2.272 478 N HA -0.185 4.614 4.740 0.098 0.000 0.185 478 N C 1.699 177.033 175.510 -0.294 0.000 1.014 478 N CA 1.104 54.137 53.050 -0.029 0.000 0.870 478 N CB -0.154 38.395 38.487 0.102 0.000 0.975 478 N HN 0.319 nan 8.380 nan 0.000 0.433 479 M N 0.615 120.009 119.600 -0.344 0.000 2.099 479 M HA -0.112 4.426 4.480 0.098 0.000 0.262 479 M C 1.794 177.825 176.300 -0.449 0.000 1.067 479 M CA 1.309 56.203 55.300 -0.677 0.000 1.124 479 M CB 0.103 32.500 32.600 -0.339 0.000 1.353 479 M HN -0.140 nan 8.290 nan 0.000 0.410 480 V N -0.303 119.459 119.914 -0.253 0.000 2.515 480 V HA -0.252 3.926 4.120 0.098 0.000 0.250 480 V C 2.313 178.301 176.094 -0.176 0.000 1.058 480 V CA 2.063 64.236 62.300 -0.211 0.000 1.064 480 V CB -1.288 30.433 31.823 -0.170 0.000 0.675 480 V HN 0.579 nan 8.190 nan 0.000 0.461 481 H N -0.157 118.770 119.070 -0.238 0.000 2.353 481 H HA -0.184 4.430 4.556 0.096 0.000 0.300 481 H C 2.258 177.449 175.328 -0.230 0.000 1.090 481 H CA 2.148 58.090 56.048 -0.176 0.000 1.327 481 H CB -0.598 29.091 29.762 -0.121 0.000 1.383 481 H HN 0.407 nan 8.280 nan 0.000 0.508 482 C N 0.275 119.283 119.300 -0.488 0.000 2.429 482 C HA -0.017 4.501 4.460 0.098 0.000 0.277 482 C C 3.116 177.983 174.990 -0.205 0.000 1.262 482 C CA 0.997 59.580 59.018 -0.724 0.000 1.733 482 C CB -1.347 25.520 27.740 -1.455 0.000 2.010 482 C HN 0.774 nan 8.230 nan 0.000 0.483 483 A N 0.350 123.064 122.820 -0.177 0.000 1.883 483 A HA -0.250 4.128 4.320 0.098 0.000 0.217 483 A C 1.900 179.410 177.584 -0.122 0.000 1.186 483 A CA 2.341 54.343 52.037 -0.059 0.000 0.624 483 A CB -0.770 18.143 19.000 -0.144 0.000 0.822 483 A HN 0.543 nan 8.150 nan 0.000 0.444 484 D N -0.251 120.051 120.400 -0.165 0.000 2.149 484 D HA -0.087 4.612 4.640 0.098 0.000 0.198 484 D C 1.157 177.479 176.300 0.037 0.000 0.990 484 D CA 0.936 54.894 54.000 -0.070 0.000 0.839 484 D CB -0.150 40.648 40.800 -0.005 0.000 0.948 484 D HN 0.394 nan 8.370 nan 0.000 0.460 485 L N 0.492 121.700 121.223 -0.025 0.000 2.928 485 L HA 0.144 4.543 4.340 0.098 0.000 0.236 485 L C 1.531 178.538 176.870 0.228 0.000 1.290 485 L CA -0.062 54.815 54.840 0.062 0.000 1.099 485 L CB 0.091 42.088 42.059 -0.103 0.000 1.437 485 L HN 0.004 nan 8.230 nan 0.000 0.493 486 S N -2.702 113.092 115.700 0.156 0.000 2.528 486 S HA -0.045 4.483 4.470 0.098 0.000 0.219 486 S C 1.279 175.818 174.600 -0.101 0.000 0.985 486 S CA 0.155 58.450 58.200 0.158 0.000 0.914 486 S CB -0.217 63.025 63.200 0.069 0.000 0.776 486 S HN 0.529 nan 8.310 nan 0.000 0.526 487 N N 2.972 121.592 118.700 -0.133 0.000 2.061 487 N HA -0.066 4.732 4.740 0.098 0.000 0.193 487 N C -1.356 173.990 175.510 -0.274 0.000 1.030 487 N CA 1.666 54.642 53.050 -0.123 0.000 0.856 487 N CB -0.870 37.640 38.487 0.038 0.000 1.023 487 N HN 0.448 nan 8.380 nan 0.000 0.424 488 P HA -0.024 nan 4.420 nan 0.000 0.242 488 P C 0.572 177.474 177.300 -0.664 0.000 1.197 488 P CA 1.128 63.454 63.100 -1.289 0.000 0.765 488 P CB -0.037 31.227 31.700 -0.727 0.000 0.936 489 T N -4.933 109.378 114.554 -0.406 0.000 3.105 489 T HA 0.206 4.614 4.350 0.098 0.000 0.253 489 T C 0.703 175.396 174.700 -0.011 0.000 1.047 489 T CA -0.266 61.667 62.100 -0.279 0.000 0.944 489 T CB -0.184 68.364 68.868 -0.533 0.000 1.016 489 T HN -0.178 nan 8.240 nan 0.000 0.544 490 K N 1.879 122.243 120.400 -0.060 0.000 2.139 490 K HA 0.498 4.876 4.320 0.098 0.000 0.243 490 K C -2.879 173.755 176.600 0.056 0.000 0.983 490 K CA -2.770 53.513 56.287 -0.006 0.000 0.890 490 K CB 0.551 33.025 32.500 -0.042 0.000 1.090 490 K HN -0.031 nan 8.250 nan 0.000 0.445 491 P HA -0.134 nan 4.420 nan 0.000 0.263 491 P C 0.942 178.278 177.300 0.059 0.000 1.168 491 P CA 0.094 63.216 63.100 0.037 0.000 0.759 491 P CB 0.328 32.036 31.700 0.012 0.000 0.782 492 L N 4.118 125.342 121.223 0.001 0.000 2.043 492 L HA -0.242 4.156 4.340 0.098 0.000 0.212 492 L C 2.221 179.020 176.870 -0.118 0.000 1.075 492 L CA 1.948 56.746 54.840 -0.069 0.000 0.752 492 L CB -1.268 40.590 42.059 -0.335 0.000 0.891 492 L HN 0.466 nan 8.230 nan 0.000 0.432 493 Q N -0.735 118.994 119.800 -0.119 0.000 2.096 493 Q HA -0.225 4.174 4.340 0.098 0.000 0.204 493 Q C 2.286 178.256 176.000 -0.051 0.000 0.982 493 Q CA 2.153 57.886 55.803 -0.115 0.000 0.850 493 Q CB -0.168 28.522 28.738 -0.080 0.000 0.901 493 Q HN 0.633 nan 8.270 nan 0.000 0.422 494 L N -0.251 121.000 121.223 0.047 0.000 2.027 494 L HA -0.200 4.198 4.340 0.098 0.000 0.206 494 L C 2.585 179.602 176.870 0.244 0.000 1.074 494 L CA 1.399 56.321 54.840 0.138 0.000 0.745 494 L CB -0.753 41.419 42.059 0.189 0.000 0.898 494 L HN 0.299 nan 8.230 nan 0.000 0.433 495 Y N 1.257 121.655 120.300 0.163 0.000 2.165 495 Y HA -0.233 4.374 4.550 0.096 0.000 0.286 495 Y C 2.689 178.717 175.900 0.214 0.000 1.155 495 Y CA 1.407 59.667 58.100 0.267 0.000 1.164 495 Y CB -0.398 38.175 38.460 0.189 0.000 0.978 495 Y HN 0.041 nan 8.280 nan 0.000 0.513 496 R N -0.077 120.386 120.500 -0.062 0.000 2.120 496 R HA -0.176 4.222 4.340 0.098 0.000 0.234 496 R C 2.211 178.454 176.300 -0.095 0.000 1.123 496 R CA 1.624 57.629 56.100 -0.158 0.000 0.975 496 R CB -0.324 29.820 30.300 -0.261 0.000 0.866 496 R HN 0.563 nan 8.270 nan 0.000 0.446 497 Q N -0.629 119.081 119.800 -0.150 0.000 2.079 497 Q HA -0.168 4.231 4.340 0.098 0.000 0.200 497 Q C 1.896 177.805 176.000 -0.152 0.000 0.974 497 Q CA 1.475 57.098 55.803 -0.301 0.000 0.840 497 Q CB -0.144 28.189 28.738 -0.676 0.000 0.898 497 Q HN 0.445 nan 8.270 nan 0.000 0.430 498 W N 0.663 122.062 121.300 0.166 0.000 2.335 498 W HA -0.186 4.530 4.660 0.094 0.000 0.311 498 W C 2.481 179.060 176.519 0.099 0.000 1.213 498 W CA 1.167 58.661 57.345 0.248 0.000 1.274 498 W CB -0.426 29.245 29.460 0.351 0.000 1.148 498 W HN 0.084 nan 8.180 nan 0.000 0.498 499 T N 0.039 114.733 114.554 0.233 0.000 2.746 499 T HA -0.208 4.200 4.350 0.098 0.000 0.267 499 T C 1.072 175.725 174.700 -0.078 0.000 1.039 499 T CA 1.783 63.885 62.100 0.003 0.000 1.142 499 T CB -0.514 68.311 68.868 -0.071 0.000 0.866 499 T HN 0.058 nan 8.240 nan 0.000 0.444 500 D N 0.867 121.240 120.400 -0.044 0.000 2.123 500 D HA -0.053 4.645 4.640 0.098 0.000 0.196 500 D C 2.406 178.654 176.300 -0.086 0.000 0.992 500 D CA 1.052 55.007 54.000 -0.075 0.000 0.833 500 D CB -0.192 40.556 40.800 -0.087 0.000 0.954 500 D HN 0.342 nan 8.370 nan 0.000 0.455 501 R N -0.172 120.320 120.500 -0.013 0.000 2.066 501 R HA -0.054 4.344 4.340 0.098 0.000 0.232 501 R C 2.329 178.602 176.300 -0.045 0.000 1.131 501 R CA 0.467 56.595 56.100 0.047 0.000 0.955 501 R CB -0.370 30.063 30.300 0.222 0.000 0.851 501 R HN 0.106 nan 8.270 nan 0.000 0.432 502 I N 0.699 121.158 120.570 -0.185 0.000 2.264 502 I HA -0.268 3.961 4.170 0.098 0.000 0.248 502 I C 1.868 177.529 176.117 -0.760 0.000 1.111 502 I CA 1.591 62.490 61.300 -0.669 0.000 1.382 502 I CB -0.029 37.340 38.000 -1.052 0.000 1.060 502 I HN 0.149 nan 8.210 nan 0.000 0.418 503 M N -0.592 118.639 119.600 -0.614 0.000 2.156 503 M HA -0.156 4.382 4.480 0.098 0.000 0.264 503 M C 2.211 178.087 176.300 -0.706 0.000 1.067 503 M CA 1.341 56.158 55.300 -0.805 0.000 1.131 503 M CB -1.449 30.735 32.600 -0.693 0.000 1.368 503 M HN 0.337 nan 8.290 nan 0.000 0.416 504 E N 0.402 120.421 120.200 -0.301 0.000 2.058 504 E HA -0.264 4.145 4.350 0.098 0.000 0.194 504 E C 1.959 178.551 176.600 -0.014 0.000 0.997 504 E CA 1.692 58.050 56.400 -0.071 0.000 0.801 504 E CB 0.027 29.722 29.700 -0.009 0.000 0.746 504 E HN 0.572 nan 8.360 nan 0.000 0.450 505 E N -0.799 119.383 120.200 -0.031 0.000 2.072 505 E HA -0.178 4.231 4.350 0.098 0.000 0.191 505 E C 1.870 178.587 176.600 0.195 0.000 0.985 505 E CA 0.953 57.406 56.400 0.089 0.000 0.801 505 E CB -0.084 29.687 29.700 0.118 0.000 0.750 505 E HN 0.207 nan 8.360 nan 0.000 0.452 506 F N 0.103 119.954 119.950 -0.165 0.000 2.102 506 F HA -0.154 4.429 4.527 0.094 0.000 0.298 506 F C 2.065 177.867 175.800 0.004 0.000 1.105 506 F CA 0.862 58.776 58.000 -0.143 0.000 1.239 506 F CB -0.911 37.925 39.000 -0.272 0.000 0.991 506 F HN 0.118 nan 8.300 nan 0.000 0.474 507 F N 0.333 120.372 119.950 0.149 0.000 2.134 507 F HA -0.132 4.453 4.527 0.097 0.000 0.299 507 F C 2.472 178.283 175.800 0.017 0.000 1.097 507 F CA 0.933 58.962 58.000 0.048 0.000 1.264 507 F CB -1.347 37.658 39.000 0.009 0.000 1.001 507 F HN -0.069 nan 8.300 nan 0.000 0.479 508 R N -0.021 120.607 120.500 0.213 0.000 2.096 508 R HA -0.210 4.188 4.340 0.098 0.000 0.235 508 R C 2.200 178.524 176.300 0.040 0.000 1.127 508 R CA 1.471 57.635 56.100 0.105 0.000 0.968 508 R CB -0.534 29.814 30.300 0.080 0.000 0.861 508 R HN 0.401 nan 8.270 nan 0.000 0.440 509 Q N 0.005 119.811 119.800 0.010 0.000 2.020 509 Q HA -0.141 4.258 4.340 0.098 0.000 0.202 509 Q C 2.044 178.033 176.000 -0.018 0.000 0.982 509 Q CA 1.963 57.695 55.803 -0.118 0.000 0.838 509 Q CB -0.338 28.293 28.738 -0.179 0.000 0.899 509 Q HN 0.389 nan 8.270 nan 0.000 0.423 510 G N 0.391 109.226 108.800 0.058 0.000 2.440 510 G HA2 -0.297 3.722 3.960 0.098 0.000 0.218 510 G HA3 -0.297 3.722 3.960 0.098 0.000 0.218 510 G C 0.913 175.859 174.900 0.076 0.000 1.154 510 G CA 1.091 46.241 45.100 0.083 0.000 0.767 510 G HN 0.405 nan 8.290 nan 0.000 0.552 511 D N 0.174 120.615 120.400 0.068 0.000 2.123 511 D HA -0.058 4.640 4.640 0.098 0.000 0.196 511 D C 2.702 179.046 176.300 0.073 0.000 0.992 511 D CA 0.629 54.663 54.000 0.057 0.000 0.833 511 D CB -0.157 40.672 40.800 0.048 0.000 0.954 511 D HN 0.221 nan 8.370 nan 0.000 0.455 512 R N 0.441 120.985 120.500 0.074 0.000 2.075 512 R HA -0.070 4.329 4.340 0.098 0.000 0.232 512 R C 2.208 178.627 176.300 0.199 0.000 1.126 512 R CA 0.871 57.042 56.100 0.119 0.000 0.963 512 R CB -0.243 30.103 30.300 0.075 0.000 0.858 512 R HN 0.354 nan 8.270 nan 0.000 0.435 513 E N 0.268 120.600 120.200 0.220 0.000 2.085 513 E HA -0.216 4.192 4.350 0.098 0.000 0.194 513 E C 2.122 178.792 176.600 0.117 0.000 0.994 513 E CA 1.162 57.688 56.400 0.209 0.000 0.801 513 E CB -0.094 29.717 29.700 0.186 0.000 0.743 513 E HN 0.196 nan 8.360 nan 0.000 0.453 514 R N 1.162 121.719 120.500 0.095 0.000 2.081 514 R HA -0.175 4.223 4.340 0.098 0.000 0.235 514 R C 2.239 178.576 176.300 0.062 0.000 1.131 514 R CA 1.783 57.927 56.100 0.072 0.000 0.960 514 R CB -0.085 30.259 30.300 0.073 0.000 0.856 514 R HN 0.278 nan 8.270 nan 0.000 0.436 515 E N -0.179 120.062 120.200 0.068 0.000 2.268 515 E HA -0.193 4.215 4.350 0.098 0.000 0.195 515 E C 1.431 178.061 176.600 0.050 0.000 0.995 515 E CA 0.867 57.300 56.400 0.056 0.000 0.836 515 E CB -0.034 29.701 29.700 0.057 0.000 0.763 515 E HN 0.324 nan 8.360 nan 0.000 0.491 516 R N -0.067 120.468 120.500 0.059 0.000 2.317 516 R HA 0.149 4.548 4.340 0.098 0.000 0.208 516 R C 1.037 177.350 176.300 0.022 0.000 0.914 516 R CA 0.440 56.563 56.100 0.039 0.000 1.060 516 R CB 0.550 30.874 30.300 0.041 0.000 1.015 516 R HN 0.359 nan 8.270 nan 0.000 0.498 517 G N 1.310 110.126 108.800 0.028 0.000 2.153 517 G HA2 -0.322 3.697 3.960 0.098 0.000 0.252 517 G HA3 -0.322 3.697 3.960 0.098 0.000 0.252 517 G C 0.167 175.075 174.900 0.013 0.000 0.994 517 G CA 0.243 45.354 45.100 0.018 0.000 0.698 517 G HN 0.178 nan 8.290 nan 0.000 0.521 518 M N 0.347 119.960 119.600 0.021 0.000 2.247 518 M HA 0.377 4.916 4.480 0.098 0.000 0.326 518 M C 0.786 177.103 176.300 0.028 0.000 1.134 518 M CA -0.273 55.035 55.300 0.013 0.000 1.136 518 M CB 0.544 33.150 32.600 0.011 0.000 1.454 518 M HN 0.204 nan 8.290 nan 0.000 0.467 519 E N 1.511 121.722 120.200 0.019 0.000 2.413 519 E HA 0.122 4.531 4.350 0.098 0.000 0.263 519 E C -0.863 175.760 176.600 0.040 0.000 1.015 519 E CA 0.076 56.490 56.400 0.024 0.000 0.916 519 E CB 0.531 30.239 29.700 0.014 0.000 0.947 519 E HN 0.430 nan 8.360 nan 0.000 0.440 520 I N 2.560 123.155 120.570 0.042 0.000 2.371 520 I HA 0.028 4.256 4.170 0.098 0.000 0.290 520 I C 0.476 176.611 176.117 0.031 0.000 1.028 520 I CA -0.253 61.076 61.300 0.049 0.000 1.345 520 I CB 1.068 39.101 38.000 0.055 0.000 1.407 520 I HN 0.411 nan 8.210 nan 0.000 0.501 521 S N 7.372 123.082 115.700 0.017 0.000 2.584 521 S HA 0.135 4.664 4.470 0.098 0.000 0.270 521 S C -2.163 172.416 174.600 -0.035 0.000 1.346 521 S CA -0.793 57.391 58.200 -0.026 0.000 1.018 521 S CB 0.096 63.249 63.200 -0.078 0.000 0.899 521 S HN 0.425 nan 8.310 nan 0.000 0.542 522 P HA 0.072 nan 4.420 nan 0.000 0.261 522 P C 0.166 177.453 177.300 -0.021 0.000 1.173 522 P CA 0.520 63.607 63.100 -0.021 0.000 0.760 522 P CB 0.070 31.754 31.700 -0.027 0.000 0.783 523 M N 0.547 120.190 119.600 0.071 0.000 2.907 523 M HA -0.228 4.310 4.480 0.098 0.000 0.186 523 M C 0.472 176.931 176.300 0.265 0.000 0.631 523 M CA 0.984 56.388 55.300 0.173 0.000 0.700 523 M CB -2.399 30.333 32.600 0.220 0.000 2.523 523 M HN 0.359 nan 8.290 nan 0.000 0.323 524 C N -0.146 119.258 119.300 0.173 0.000 2.906 524 C HA 0.230 4.749 4.460 0.098 0.000 0.274 524 C C 0.948 176.122 174.990 0.307 0.000 1.257 524 C CA -0.414 58.754 59.018 0.250 0.000 1.695 524 C CB -0.424 27.341 27.740 0.042 0.000 1.958 524 C HN 0.488 nan 8.230 nan 0.000 0.619 525 D N 1.617 122.138 120.400 0.202 0.000 2.380 525 D HA 0.081 4.780 4.640 0.098 0.000 0.230 525 D C 1.302 177.486 176.300 -0.193 0.000 1.154 525 D CA -0.024 53.995 54.000 0.031 0.000 0.859 525 D CB 0.713 41.543 40.800 0.049 0.000 1.045 525 D HN 0.484 nan 8.370 nan 0.000 0.495 526 K N 3.178 123.196 120.400 -0.637 0.000 2.360 526 K HA -0.148 4.231 4.320 0.098 0.000 0.201 526 K C 0.565 176.748 176.600 -0.696 0.000 1.046 526 K CA 1.019 56.575 56.287 -1.219 0.000 0.945 526 K CB -0.020 31.672 32.500 -1.347 0.000 0.750 526 K HN 0.428 nan 8.250 nan 0.000 0.464 527 H N 0.512 119.448 119.070 -0.223 0.000 2.553 527 H HA 0.188 4.803 4.556 0.098 0.000 0.265 527 H C 0.014 175.302 175.328 -0.067 0.000 0.964 527 H CA 0.211 56.186 56.048 -0.121 0.000 1.156 527 H CB 0.376 30.090 29.762 -0.081 0.000 1.411 527 H HN 0.267 nan 8.280 nan 0.000 0.558 528 N N 0.771 119.489 118.700 0.029 0.000 2.687 528 N HA 0.342 5.141 4.740 0.098 0.000 0.275 528 N C -0.920 174.626 175.510 0.061 0.000 1.789 528 N CA 0.013 53.093 53.050 0.049 0.000 0.806 528 N CB 1.646 40.168 38.487 0.058 0.000 1.256 528 N HN 0.091 nan 8.380 nan 0.000 0.500 529 A N -0.004 122.853 122.820 0.061 0.000 2.365 529 A HA 0.732 5.111 4.320 0.098 0.000 0.318 529 A C -0.130 177.528 177.584 0.122 0.000 1.091 529 A CA -0.501 51.620 52.037 0.141 0.000 0.763 529 A CB 1.164 20.327 19.000 0.273 0.000 1.248 529 A HN 0.078 nan 8.150 nan 0.000 0.442 530 S N 1.830 117.604 115.700 0.123 0.000 2.150 530 S HA 0.227 4.755 4.470 0.098 0.000 0.171 530 S C 1.144 175.801 174.600 0.095 0.000 1.620 530 S CA -0.487 57.772 58.200 0.098 0.000 1.190 530 S CB 0.619 63.867 63.200 0.080 0.000 1.102 530 S HN 0.546 nan 8.310 nan 0.000 0.464 531 V N 2.038 122.018 119.914 0.111 0.000 2.282 531 V HA -0.252 3.927 4.120 0.098 0.000 0.249 531 V C 2.215 178.327 176.094 0.029 0.000 1.057 531 V CA 2.036 64.376 62.300 0.067 0.000 1.032 531 V CB -0.479 31.402 31.823 0.097 0.000 0.645 531 V HN 0.530 nan 8.190 nan 0.000 0.447 532 E N 0.093 120.352 120.200 0.099 0.000 2.015 532 E HA -0.198 4.211 4.350 0.098 0.000 0.191 532 E C 2.229 178.875 176.600 0.077 0.000 0.991 532 E CA 1.358 57.844 56.400 0.144 0.000 0.802 532 E CB -0.375 29.439 29.700 0.190 0.000 0.759 532 E HN 0.517 nan 8.360 nan 0.000 0.447 533 K N 0.246 120.694 120.400 0.081 0.000 2.103 533 K HA -0.096 4.282 4.320 0.098 0.000 0.207 533 K C 2.083 178.736 176.600 0.088 0.000 1.048 533 K CA 1.416 57.754 56.287 0.084 0.000 0.930 533 K CB -0.031 32.517 32.500 0.079 0.000 0.716 533 K HN -0.009 nan 8.250 nan 0.000 0.444 534 S N 0.622 116.362 115.700 0.066 0.000 2.402 534 S HA -0.095 4.433 4.470 0.098 0.000 0.229 534 S C 1.723 176.374 174.600 0.085 0.000 1.021 534 S CA 0.759 59.003 58.200 0.073 0.000 0.974 534 S CB -0.092 63.131 63.200 0.038 0.000 0.800 534 S HN 0.324 nan 8.310 nan 0.000 0.484 535 Q N 0.836 120.631 119.800 -0.008 0.000 2.084 535 Q HA -0.023 4.375 4.340 0.098 0.000 0.202 535 Q C 2.455 178.542 176.000 0.144 0.000 0.978 535 Q CA 1.043 56.846 55.803 -0.000 0.000 0.844 535 Q CB -0.789 27.668 28.738 -0.470 0.000 0.898 535 Q HN 0.447 nan 8.270 nan 0.000 0.426 536 V N 0.342 120.325 119.914 0.114 0.000 2.343 536 V HA -0.181 3.997 4.120 0.098 0.000 0.247 536 V C 2.337 178.528 176.094 0.160 0.000 1.051 536 V CA 1.931 64.318 62.300 0.145 0.000 1.036 536 V CB -1.261 30.640 31.823 0.129 0.000 0.654 536 V HN 0.423 nan 8.190 nan 0.000 0.451 537 G N -0.855 108.072 108.800 0.212 0.000 2.422 537 G HA2 -0.291 3.727 3.960 0.098 0.000 0.218 537 G HA3 -0.291 3.727 3.960 0.098 0.000 0.218 537 G C 1.527 176.661 174.900 0.390 0.000 1.146 537 G CA 0.890 46.188 45.100 0.329 0.000 0.769 537 G HN 0.462 nan 8.290 nan 0.000 0.547 538 F N 1.537 121.575 119.950 0.147 0.000 2.102 538 F HA 0.035 4.621 4.527 0.098 0.000 0.298 538 F C 2.452 178.327 175.800 0.125 0.000 1.105 538 F CA 0.862 58.935 58.000 0.122 0.000 1.239 538 F CB -0.353 38.685 39.000 0.064 0.000 0.991 538 F HN 0.106 nan 8.300 nan 0.000 0.474 539 I N 0.219 120.803 120.570 0.022 0.000 2.163 539 I HA -0.320 3.909 4.170 0.098 0.000 0.243 539 I C 2.119 178.230 176.117 -0.011 0.000 1.085 539 I CA 1.686 62.953 61.300 -0.056 0.000 1.347 539 I CB -0.596 37.434 38.000 0.050 0.000 1.044 539 I HN 0.088 nan 8.210 nan 0.000 0.408 540 D N 0.008 120.395 120.400 -0.023 0.000 2.097 540 D HA -0.174 4.525 4.640 0.098 0.000 0.197 540 D C 2.024 178.194 176.300 -0.217 0.000 0.984 540 D CA 1.741 55.629 54.000 -0.185 0.000 0.826 540 D CB -0.233 40.351 40.800 -0.361 0.000 0.973 540 D HN 0.406 nan 8.370 nan 0.000 0.460 541 Y N -0.514 119.827 120.300 0.068 0.000 2.510 541 Y HA 0.245 4.853 4.550 0.097 0.000 0.273 541 Y C 2.105 178.054 175.900 0.082 0.000 1.119 541 Y CA 0.210 58.361 58.100 0.085 0.000 1.286 541 Y CB 0.622 39.140 38.460 0.097 0.000 1.061 541 Y HN -0.078 nan 8.280 nan 0.000 0.542 542 I N -2.913 117.724 120.570 0.111 0.000 3.990 542 I HA -0.069 4.159 4.170 0.098 0.000 0.275 542 I C 1.576 177.646 176.117 -0.079 0.000 1.157 542 I CA 0.223 61.519 61.300 -0.007 0.000 1.338 542 I CB 0.091 37.998 38.000 -0.156 0.000 1.588 542 I HN -0.236 nan 8.210 nan 0.000 0.441 543 V N 1.108 120.863 119.914 -0.264 0.000 2.379 543 V HA -0.240 3.939 4.120 0.098 0.000 0.245 543 V C 2.387 178.560 176.094 0.131 0.000 1.044 543 V CA 1.948 64.172 62.300 -0.126 0.000 1.036 543 V CB -0.836 30.799 31.823 -0.313 0.000 0.664 543 V HN 0.474 nan 8.190 nan 0.000 0.453 544 H N 0.937 120.020 119.070 0.021 0.000 2.326 544 H HA -0.065 4.549 4.556 0.097 0.000 0.301 544 H C -0.118 175.270 175.328 0.101 0.000 1.081 544 H CA 1.982 58.075 56.048 0.075 0.000 1.334 544 H CB -0.892 28.879 29.762 0.014 0.000 1.385 544 H HN 0.327 nan 8.280 nan 0.000 0.504 545 P HA -0.150 nan 4.420 nan 0.000 0.216 545 P C 1.960 179.286 177.300 0.043 0.000 1.150 545 P CA 0.875 64.039 63.100 0.107 0.000 0.837 545 P CB -0.164 31.622 31.700 0.144 0.000 0.786 546 L N -1.793 119.464 121.223 0.056 0.000 2.005 546 L HA -0.027 4.371 4.340 0.098 0.000 0.207 546 L C 2.172 178.982 176.870 -0.099 0.000 1.072 546 L CA 1.753 56.575 54.840 -0.030 0.000 0.744 546 L CB -1.346 40.669 42.059 -0.074 0.000 0.895 546 L HN -0.088 nan 8.230 nan 0.000 0.433 547 W N 0.325 121.588 121.300 -0.062 0.000 2.374 547 W HA -0.149 4.569 4.660 0.096 0.000 0.288 547 W C 2.650 179.120 176.519 -0.081 0.000 1.218 547 W CA 1.462 58.771 57.345 -0.059 0.000 1.245 547 W CB -0.066 29.321 29.460 -0.121 0.000 1.126 547 W HN 0.303 nan 8.180 nan 0.000 0.545 548 E N -0.404 119.785 120.200 -0.018 0.000 2.072 548 E HA -0.183 4.225 4.350 0.098 0.000 0.191 548 E C 1.806 178.410 176.600 0.006 0.000 0.985 548 E CA 1.882 58.231 56.400 -0.086 0.000 0.801 548 E CB -0.083 29.490 29.700 -0.212 0.000 0.750 548 E HN 0.122 nan 8.360 nan 0.000 0.452 549 T N 0.624 115.187 114.554 0.014 0.000 2.812 549 T HA -0.152 4.256 4.350 0.098 0.000 0.264 549 T C 1.275 175.992 174.700 0.027 0.000 1.042 549 T CA 0.923 63.030 62.100 0.011 0.000 1.140 549 T CB -0.431 68.442 68.868 0.008 0.000 0.870 549 T HN 0.426 nan 8.240 nan 0.000 0.445 550 W N 2.173 123.398 121.300 -0.125 0.000 2.363 550 W HA -0.068 4.652 4.660 0.100 0.000 0.296 550 W C 2.417 178.908 176.519 -0.045 0.000 1.212 550 W CA 1.087 58.345 57.345 -0.145 0.000 1.260 550 W CB -0.396 28.858 29.460 -0.342 0.000 1.131 550 W HN 0.303 nan 8.180 nan 0.000 0.530 551 A N 0.656 123.548 122.820 0.120 0.000 1.933 551 A HA -0.239 4.140 4.320 0.098 0.000 0.218 551 A C 1.684 179.262 177.584 -0.010 0.000 1.175 551 A CA 2.118 54.195 52.037 0.066 0.000 0.628 551 A CB -0.971 18.102 19.000 0.122 0.000 0.814 551 A HN 0.204 nan 8.150 nan 0.000 0.444 552 D N -0.424 119.956 120.400 -0.033 0.000 2.078 552 D HA -0.132 4.567 4.640 0.098 0.000 0.193 552 D C 1.858 178.086 176.300 -0.122 0.000 0.990 552 D CA 1.294 55.260 54.000 -0.056 0.000 0.827 552 D CB -0.542 40.215 40.800 -0.072 0.000 0.975 552 D HN 0.292 nan 8.370 nan 0.000 0.451 553 L N 0.650 121.735 121.223 -0.231 0.000 2.081 553 L HA -0.153 4.246 4.340 0.098 0.000 0.212 553 L C 1.677 178.325 176.870 -0.371 0.000 1.080 553 L CA 1.386 56.026 54.840 -0.334 0.000 0.754 553 L CB -0.135 41.611 42.059 -0.521 0.000 0.893 553 L HN 0.083 nan 8.230 nan 0.000 0.433 554 V N -3.381 116.273 119.914 -0.434 0.000 2.982 554 V HA 0.212 4.391 4.120 0.098 0.000 0.368 554 V C 0.798 176.797 176.094 -0.158 0.000 1.350 554 V CA -0.742 61.356 62.300 -0.336 0.000 1.251 554 V CB -1.231 30.328 31.823 -0.440 0.000 1.284 554 V HN 0.312 nan 8.190 nan 0.000 0.533 555 H N 3.968 122.933 119.070 -0.176 0.000 3.034 555 H HA 0.206 4.821 4.556 0.097 0.000 0.324 555 H C -1.760 173.512 175.328 -0.093 0.000 1.015 555 H CA -0.119 55.861 56.048 -0.113 0.000 1.429 555 H CB 2.093 31.799 29.762 -0.093 0.000 1.429 555 H HN 0.380 nan 8.280 nan 0.000 0.585 556 P HA 0.095 nan 4.420 nan 0.000 0.291 556 P C 0.007 177.110 177.300 -0.329 0.000 1.388 556 P CA -0.116 62.516 63.100 -0.780 0.000 1.061 556 P CB 0.443 31.686 31.700 -0.761 0.000 1.534 557 D N 0.638 120.913 120.400 -0.208 0.000 2.348 557 D HA -0.014 4.684 4.640 0.098 0.000 0.216 557 D C 1.490 177.724 176.300 -0.110 0.000 0.970 557 D CA 0.537 54.456 54.000 -0.135 0.000 0.889 557 D CB -0.766 39.977 40.800 -0.095 0.000 0.912 557 D HN 0.156 nan 8.370 nan 0.000 0.524 558 A N 0.108 122.877 122.820 -0.086 0.000 2.278 558 A HA 0.037 4.416 4.320 0.098 0.000 0.212 558 A C 1.949 179.482 177.584 -0.085 0.000 1.213 558 A CA 0.108 52.116 52.037 -0.048 0.000 0.840 558 A CB -0.250 18.831 19.000 0.135 0.000 0.866 558 A HN 0.066 nan 8.150 nan 0.000 0.489 559 Q N 1.132 120.871 119.800 -0.102 0.000 2.096 559 Q HA -0.196 4.202 4.340 0.098 0.000 0.204 559 Q C 1.056 177.004 176.000 -0.086 0.000 0.982 559 Q CA 2.362 58.119 55.803 -0.077 0.000 0.850 559 Q CB -0.221 28.465 28.738 -0.086 0.000 0.901 559 Q HN 0.621 nan 8.270 nan 0.000 0.422 560 D N -0.536 119.794 120.400 -0.117 0.000 2.183 560 D HA -0.079 4.620 4.640 0.098 0.000 0.203 560 D C 1.897 178.100 176.300 -0.162 0.000 0.969 560 D CA 0.939 54.873 54.000 -0.111 0.000 0.842 560 D CB -0.052 40.688 40.800 -0.100 0.000 0.957 560 D HN 0.380 nan 8.370 nan 0.000 0.484 561 I N 0.871 121.270 120.570 -0.285 0.000 2.179 561 I HA -0.225 4.004 4.170 0.098 0.000 0.242 561 I C 2.567 178.485 176.117 -0.331 0.000 1.088 561 I CA 0.734 61.760 61.300 -0.457 0.000 1.357 561 I CB -0.117 37.404 38.000 -0.798 0.000 1.051 561 I HN 0.000 nan 8.210 nan 0.000 0.409 562 L N 0.387 121.491 121.223 -0.199 0.000 2.093 562 L HA -0.212 4.186 4.340 0.098 0.000 0.208 562 L C 2.068 178.915 176.870 -0.039 0.000 1.085 562 L CA 1.535 56.315 54.840 -0.100 0.000 0.755 562 L CB -0.438 41.611 42.059 -0.017 0.000 0.904 562 L HN 0.303 nan 8.230 nan 0.000 0.435 563 D N -0.795 119.583 120.400 -0.036 0.000 2.117 563 D HA -0.151 4.548 4.640 0.098 0.000 0.198 563 D C 2.016 178.315 176.300 -0.001 0.000 0.982 563 D CA 1.744 55.743 54.000 -0.001 0.000 0.828 563 D CB -0.133 40.663 40.800 -0.006 0.000 0.967 563 D HN 0.329 nan 8.370 nan 0.000 0.464 564 T N 1.710 116.244 114.554 -0.033 0.000 2.708 564 T HA -0.140 4.268 4.350 0.098 0.000 0.266 564 T C 1.991 176.684 174.700 -0.012 0.000 1.037 564 T CA 0.442 62.533 62.100 -0.015 0.000 1.146 564 T CB -0.423 68.433 68.868 -0.019 0.000 0.865 564 T HN 0.015 nan 8.240 nan 0.000 0.435 565 L N 1.553 122.732 121.223 -0.074 0.000 2.021 565 L HA -0.177 4.221 4.340 0.098 0.000 0.215 565 L C 2.295 179.195 176.870 0.051 0.000 1.074 565 L CA 1.892 56.693 54.840 -0.065 0.000 0.760 565 L CB -0.712 41.278 42.059 -0.115 0.000 0.889 565 L HN 0.297 nan 8.230 nan 0.000 0.433 566 E N -0.938 119.308 120.200 0.076 0.000 2.106 566 E HA -0.200 4.209 4.350 0.098 0.000 0.192 566 E C 1.830 178.491 176.600 0.101 0.000 0.984 566 E CA 1.147 57.604 56.400 0.095 0.000 0.806 566 E CB -0.133 29.623 29.700 0.093 0.000 0.750 566 E HN 0.579 nan 8.360 nan 0.000 0.458 567 D N 0.676 121.133 120.400 0.096 0.000 2.084 567 D HA -0.137 4.562 4.640 0.098 0.000 0.194 567 D C 1.689 178.109 176.300 0.200 0.000 0.990 567 D CA 0.895 54.969 54.000 0.124 0.000 0.826 567 D CB -0.419 40.436 40.800 0.092 0.000 0.971 567 D HN 0.063 nan 8.370 nan 0.000 0.453 568 N N 0.820 119.644 118.700 0.206 0.000 2.149 568 N HA -0.160 4.639 4.740 0.098 0.000 0.188 568 N C 1.750 177.560 175.510 0.499 0.000 1.019 568 N CA 0.492 53.754 53.050 0.353 0.000 0.857 568 N CB -0.292 38.404 38.487 0.348 0.000 0.997 568 N HN 0.151 nan 8.380 nan 0.000 0.426 569 R N 1.385 122.093 120.500 0.345 0.000 2.083 569 R HA -0.115 4.284 4.340 0.098 0.000 0.237 569 R C 1.347 177.824 176.300 0.294 0.000 1.137 569 R CA 1.299 57.587 56.100 0.312 0.000 0.951 569 R CB -0.136 30.262 30.300 0.163 0.000 0.851 569 R HN 0.208 nan 8.270 nan 0.000 0.434 570 E N -0.562 119.775 120.200 0.228 0.000 2.072 570 E HA -0.203 4.205 4.350 0.098 0.000 0.191 570 E C 1.615 178.327 176.600 0.187 0.000 0.985 570 E CA 1.010 57.511 56.400 0.167 0.000 0.801 570 E CB -0.585 29.190 29.700 0.124 0.000 0.750 570 E HN 0.455 nan 8.360 nan 0.000 0.452 571 W N 0.444 121.790 121.300 0.077 0.000 2.338 571 W HA -0.270 4.448 4.660 0.097 0.000 0.304 571 W C 1.929 178.444 176.519 -0.007 0.000 1.212 571 W CA 1.629 58.979 57.345 0.009 0.000 1.264 571 W CB -0.430 29.009 29.460 -0.034 0.000 1.142 571 W HN 0.080 nan 8.180 nan 0.000 0.512 572 Y N 0.289 120.791 120.300 0.338 0.000 2.263 572 Y HA -0.224 4.385 4.550 0.098 0.000 0.292 572 Y C 2.688 178.568 175.900 -0.032 0.000 1.130 572 Y CA 2.131 60.322 58.100 0.152 0.000 1.179 572 Y CB -1.180 37.462 38.460 0.303 0.000 0.998 572 Y HN 0.024 nan 8.280 nan 0.000 0.532 573 Q N 0.668 120.572 119.800 0.173 0.000 2.077 573 Q HA -0.207 4.191 4.340 0.098 0.000 0.206 573 Q C 2.284 178.267 176.000 -0.028 0.000 0.989 573 Q CA 2.573 58.420 55.803 0.073 0.000 0.853 573 Q CB -0.612 28.168 28.738 0.070 0.000 0.907 573 Q HN 0.425 nan 8.270 nan 0.000 0.418 574 S N -1.931 113.702 115.700 -0.113 0.000 2.469 574 S HA -0.098 4.431 4.470 0.098 0.000 0.238 574 S C 1.580 176.023 174.600 -0.261 0.000 0.998 574 S CA 1.291 59.377 58.200 -0.189 0.000 0.957 574 S CB -0.482 62.569 63.200 -0.248 0.000 0.764 574 S HN 0.432 nan 8.310 nan 0.000 0.514 575 T N 1.701 116.063 114.554 -0.320 0.000 3.081 575 T HA 0.371 4.779 4.350 0.098 0.000 0.250 575 T C 0.548 175.184 174.700 -0.107 0.000 1.100 575 T CA -0.121 61.799 62.100 -0.300 0.000 1.038 575 T CB -0.294 68.293 68.868 -0.468 0.000 0.962 575 T HN 0.419 nan 8.240 nan 0.000 0.516 576 I N 3.450 123.992 120.570 -0.046 0.000 2.452 576 I HA 0.171 4.400 4.170 0.098 0.000 0.287 576 I C -1.803 174.309 176.117 -0.008 0.000 1.079 576 I CA -2.008 59.295 61.300 0.004 0.000 1.387 576 I CB 0.406 38.424 38.000 0.030 0.000 1.404 576 I HN 0.010 nan 8.210 nan 0.000 0.522 577 P HA 0.060 nan 4.420 nan 0.000 0.272 577 P C -0.199 177.103 177.300 0.005 0.000 1.254 577 P CA -0.208 62.891 63.100 -0.001 0.000 0.795 577 P CB 0.371 32.076 31.700 0.008 0.000 1.022 578 Q N 0.000 119.801 119.800 0.002 0.000 2.315 578 Q HA 0.000 4.399 4.340 0.098 0.000 0.214 578 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 578 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481