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 2z2l_1_B DATA FIRST_RESID 254 DATA SEQUENCE RTMDGKDVYT TISSPLQSFM ETQMDAFQEK VKGKYMTATL VSAKTGEILA DATA SEQUENCE TTQRPTFDAD TKEGITEDFV WRDILYQSNY EPGSTMKVMM LAAAIDNNTF DATA SEQUENCE PGGEVFNSSE LKIADATIRD WDVNEGLTGG RMMTFSQGFA HSSNVGMTLL DATA SEQUENCE EQKMGDATWL DYLNRFKFGV PTRFGLTDEY AGQLPADNIV NIAQSSFGQG DATA SEQUENCE ISVTQTQMIR AFTAIANDGV MLEPKFISAI YDPNDQTARK SQKEIVGNPV DATA SEQUENCE SKDAASLTRT NMVLVGTDPV YGTMYNHSTG KPTVTVPGQN VALKSGTAQI DATA SEQUENCE ADEKNGGYLV GLTDYIFSAV SMSPAENPDF ILYVTVQQPE HYSGIQLGEF DATA SEQUENCE ANPILERASA 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 0.000 176.297 176.300 -0.005 0.000 0.893 254 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 254 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 255 T N 2.809 117.359 114.554 -0.005 0.000 2.775 255 T HA 0.253 4.601 4.350 -0.004 0.000 0.287 255 T C 0.380 175.074 174.700 -0.010 0.000 0.909 255 T CA 0.435 62.531 62.100 -0.006 0.000 1.081 255 T CB 0.212 69.078 68.868 -0.004 0.000 0.891 255 T HN 0.041 nan 8.240 nan 0.000 0.544 256 M N 3.089 122.682 119.600 -0.013 0.000 2.188 256 M HA 0.276 4.754 4.480 -0.004 0.000 0.357 256 M C 0.295 176.583 176.300 -0.021 0.000 1.204 256 M CA -0.712 54.576 55.300 -0.020 0.000 1.095 256 M CB 0.885 33.472 32.600 -0.022 0.000 1.604 256 M HN 0.376 nan 8.290 nan 0.000 0.464 257 D N 1.785 122.168 120.400 -0.027 0.000 2.357 257 D HA 0.304 4.942 4.640 -0.004 0.000 0.242 257 D C 0.436 176.714 176.300 -0.036 0.000 1.153 257 D CA 0.392 54.375 54.000 -0.028 0.000 0.918 257 D CB 0.935 41.716 40.800 -0.032 0.000 1.181 257 D HN 0.756 nan 8.370 nan 0.000 0.435 258 G N 0.617 109.400 108.800 -0.028 0.000 2.503 258 G HA2 0.228 4.186 3.960 -0.004 0.000 0.257 258 G HA3 0.228 4.186 3.960 -0.004 0.000 0.257 258 G C -0.066 174.807 174.900 -0.044 0.000 1.214 258 G CA -0.520 44.563 45.100 -0.027 0.000 0.839 258 G HN 0.276 nan 8.290 nan 0.000 0.559 259 K N 1.131 121.505 120.400 -0.044 0.000 2.258 259 K HA 0.139 4.457 4.320 -0.004 0.000 0.264 259 K C -0.697 175.894 176.600 -0.015 0.000 1.007 259 K CA -0.364 55.890 56.287 -0.056 0.000 0.941 259 K CB 0.702 33.179 32.500 -0.038 0.000 0.966 259 K HN 0.379 nan 8.250 nan 0.000 0.480 260 D N 1.056 121.467 120.400 0.019 0.000 2.264 260 D HA 0.214 4.852 4.640 -0.004 0.000 0.249 260 D C -0.680 175.673 176.300 0.088 0.000 1.070 260 D CA -0.337 53.699 54.000 0.061 0.000 0.912 260 D CB 1.495 42.399 40.800 0.173 0.000 1.193 260 D HN 0.020 nan 8.370 nan 0.000 0.427 261 V N 2.773 122.682 119.914 -0.007 0.000 2.407 261 V HA 0.187 4.305 4.120 -0.004 0.000 0.291 261 V C -0.892 175.168 176.094 -0.058 0.000 1.018 261 V CA -0.798 61.518 62.300 0.028 0.000 0.842 261 V CB 0.669 32.503 31.823 0.019 0.000 0.996 261 V HN 0.375 nan 8.190 nan 0.000 0.426 262 Y N 3.376 123.692 120.300 0.026 0.000 2.404 262 Y HA 0.433 4.980 4.550 -0.004 0.000 0.344 262 Y C 1.317 177.220 175.900 0.005 0.000 0.970 262 Y CA -0.413 57.700 58.100 0.021 0.000 1.180 262 Y CB 1.253 39.722 38.460 0.016 0.000 1.138 262 Y HN 0.783 nan 8.280 nan 0.000 0.510 263 T N -2.488 112.132 114.554 0.110 0.000 2.770 263 T HA 0.123 4.471 4.350 -0.004 0.000 0.281 263 T C 1.276 176.043 174.700 0.111 0.000 0.981 263 T CA -0.058 62.102 62.100 0.100 0.000 0.955 263 T CB 1.097 70.034 68.868 0.116 0.000 1.060 263 T HN 0.638 nan 8.240 nan 0.000 0.531 264 T N -1.587 113.036 114.554 0.115 0.000 3.100 264 T HA 0.217 4.565 4.350 -0.004 0.000 0.253 264 T C 0.958 175.730 174.700 0.120 0.000 1.118 264 T CA -0.477 61.692 62.100 0.114 0.000 1.058 264 T CB -0.340 68.600 68.868 0.120 0.000 0.953 264 T HN 0.503 nan 8.240 nan 0.000 0.515 265 I N 3.002 123.643 120.570 0.119 0.000 2.775 265 I HA 0.065 4.233 4.170 -0.004 0.000 0.290 265 I C 0.798 176.969 176.117 0.089 0.000 1.203 265 I CA 0.062 61.425 61.300 0.103 0.000 1.433 265 I CB 0.302 38.356 38.000 0.090 0.000 1.354 265 I HN 0.263 nan 8.210 nan 0.000 0.579 266 S N 4.459 120.209 115.700 0.083 0.000 2.695 266 S HA 0.139 4.607 4.470 -0.004 0.000 0.275 266 S C 1.416 176.049 174.600 0.056 0.000 1.203 266 S CA -0.152 58.089 58.200 0.069 0.000 1.061 266 S CB 0.101 63.342 63.200 0.068 0.000 1.152 266 S HN 0.757 nan 8.310 nan 0.000 0.495 267 S N 5.173 120.903 115.700 0.051 0.000 2.399 267 S HA -0.113 4.355 4.470 -0.004 0.000 0.235 267 S C -0.910 173.715 174.600 0.042 0.000 1.063 267 S CA 1.718 59.944 58.200 0.043 0.000 1.070 267 S CB -1.855 61.366 63.200 0.036 0.000 0.904 267 S HN 0.617 nan 8.310 nan 0.000 0.456 268 P HA 0.025 nan 4.420 nan 0.000 0.215 268 P C 1.718 179.045 177.300 0.046 0.000 1.157 268 P CA 0.885 63.997 63.100 0.021 0.000 0.863 268 P CB -0.210 31.485 31.700 -0.008 0.000 0.787 269 L N -1.009 120.238 121.223 0.041 0.000 2.046 269 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 269 L C 2.795 179.717 176.870 0.087 0.000 1.077 269 L CA 1.497 56.373 54.840 0.059 0.000 0.747 269 L CB -0.815 41.256 42.059 0.019 0.000 0.896 269 L HN -0.010 nan 8.230 nan 0.000 0.432 270 Q N 0.359 120.202 119.800 0.070 0.000 2.020 270 Q HA -0.195 4.143 4.340 -0.004 0.000 0.202 270 Q C 2.305 178.347 176.000 0.069 0.000 0.982 270 Q CA 2.475 58.317 55.803 0.065 0.000 0.838 270 Q CB -0.246 28.525 28.738 0.056 0.000 0.899 270 Q HN 0.530 nan 8.270 nan 0.000 0.423 271 S N -0.680 115.068 115.700 0.080 0.000 2.419 271 S HA -0.118 4.349 4.470 -0.004 0.000 0.233 271 S C 1.786 176.466 174.600 0.132 0.000 1.016 271 S CA 0.904 59.154 58.200 0.083 0.000 0.974 271 S CB -0.637 62.608 63.200 0.074 0.000 0.786 271 S HN 0.451 nan 8.310 nan 0.000 0.492 272 F N 2.215 122.148 119.950 -0.027 0.000 2.149 272 F HA 0.214 4.739 4.527 -0.004 0.000 0.294 272 F C 2.325 178.093 175.800 -0.053 0.000 1.095 272 F CA 0.978 58.950 58.000 -0.047 0.000 1.276 272 F CB -0.634 38.321 39.000 -0.075 0.000 1.023 272 F HN 0.218 nan 8.300 nan 0.000 0.480 273 M N 0.288 119.829 119.600 -0.099 0.000 2.089 273 M HA -0.270 4.208 4.480 -0.004 0.000 0.257 273 M C 2.044 178.312 176.300 -0.053 0.000 1.071 273 M CA 2.142 57.353 55.300 -0.148 0.000 1.096 273 M CB -0.377 32.221 32.600 -0.003 0.000 1.330 273 M HN 0.073 nan 8.290 nan 0.000 0.403 274 E N 0.144 120.340 120.200 -0.007 0.000 2.058 274 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 274 E C 2.094 178.692 176.600 -0.002 0.000 0.997 274 E CA 2.266 58.675 56.400 0.015 0.000 0.801 274 E CB -0.959 28.750 29.700 0.015 0.000 0.746 274 E HN 0.788 nan 8.360 nan 0.000 0.450 275 T N -0.302 114.221 114.554 -0.051 0.000 2.821 275 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 275 T C 1.865 176.501 174.700 -0.107 0.000 1.046 275 T CA 0.800 62.865 62.100 -0.060 0.000 1.139 275 T CB -0.060 68.789 68.868 -0.031 0.000 0.871 275 T HN -0.045 nan 8.240 nan 0.000 0.454 276 Q N 0.463 120.099 119.800 -0.273 0.000 2.020 276 Q HA -0.027 4.311 4.340 -0.004 0.000 0.202 276 Q C 2.384 178.537 176.000 0.254 0.000 0.982 276 Q CA 1.533 57.204 55.803 -0.220 0.000 0.838 276 Q CB -0.613 27.725 28.738 -0.666 0.000 0.899 276 Q HN 0.499 nan 8.270 nan 0.000 0.423 277 M N 1.794 121.628 119.600 0.390 0.000 2.082 277 M HA -0.185 4.293 4.480 -0.004 0.000 0.258 277 M C 1.071 177.478 176.300 0.178 0.000 1.069 277 M CA 1.797 57.317 55.300 0.366 0.000 1.102 277 M CB -0.657 32.089 32.600 0.243 0.000 1.336 277 M HN 0.019 nan 8.290 nan 0.000 0.404 278 D N 0.099 120.559 120.400 0.101 0.000 2.133 278 D HA -0.154 4.483 4.640 -0.004 0.000 0.195 278 D C 1.964 178.307 176.300 0.071 0.000 0.997 278 D CA 2.067 56.102 54.000 0.058 0.000 0.840 278 D CB -0.507 40.315 40.800 0.036 0.000 0.947 278 D HN 0.545 nan 8.370 nan 0.000 0.452 279 A N 0.090 122.966 122.820 0.094 0.000 1.897 279 A HA -0.128 4.189 4.320 -0.004 0.000 0.215 279 A C 2.051 179.741 177.584 0.177 0.000 1.181 279 A CA 0.672 52.768 52.037 0.098 0.000 0.620 279 A CB -0.802 18.236 19.000 0.063 0.000 0.821 279 A HN 0.187 nan 8.150 nan 0.000 0.443 280 F N 1.049 121.015 119.950 0.027 0.000 2.095 280 F HA -0.233 4.292 4.527 -0.004 0.000 0.298 280 F C 2.455 178.226 175.800 -0.048 0.000 1.104 280 F CA 1.979 59.969 58.000 -0.016 0.000 1.232 280 F CB -1.007 37.936 39.000 -0.094 0.000 0.987 280 F HN 0.475 nan 8.300 nan 0.000 0.475 281 Q N 0.025 119.803 119.800 -0.037 0.000 2.124 281 Q HA -0.250 4.087 4.340 -0.004 0.000 0.202 281 Q C 2.069 178.038 176.000 -0.051 0.000 0.977 281 Q CA 1.994 57.711 55.803 -0.142 0.000 0.850 281 Q CB -0.378 28.288 28.738 -0.120 0.000 0.901 281 Q HN 0.318 nan 8.270 nan 0.000 0.429 282 E N 0.276 120.482 120.200 0.010 0.000 2.204 282 E HA -0.140 4.207 4.350 -0.004 0.000 0.195 282 E C 1.358 177.978 176.600 0.034 0.000 0.990 282 E CA 1.312 57.724 56.400 0.020 0.000 0.821 282 E CB 0.154 29.871 29.700 0.029 0.000 0.750 282 E HN 0.398 nan 8.360 nan 0.000 0.477 283 K N -0.654 119.781 120.400 0.058 0.000 1.991 283 K HA -0.038 4.279 4.320 -0.004 0.000 0.208 283 K C 2.126 178.780 176.600 0.089 0.000 1.038 283 K CA 1.383 57.711 56.287 0.068 0.000 0.943 283 K CB -0.259 32.305 32.500 0.106 0.000 0.736 283 K HN 0.177 nan 8.250 nan 0.000 0.440 284 V N -0.997 118.946 119.914 0.048 0.000 2.719 284 V HA -0.004 4.114 4.120 -0.004 0.000 0.252 284 V C 0.216 176.307 176.094 -0.004 0.000 1.065 284 V CA 0.604 62.922 62.300 0.031 0.000 1.086 284 V CB -0.465 31.315 31.823 -0.072 0.000 0.700 284 V HN 0.337 nan 8.190 nan 0.000 0.467 285 K N 0.446 120.820 120.400 -0.043 0.000 3.117 285 K HA -0.133 4.185 4.320 -0.004 0.000 0.269 285 K C 0.719 177.255 176.600 -0.108 0.000 1.098 285 K CA 0.889 57.141 56.287 -0.058 0.000 0.785 285 K CB -2.355 30.140 32.500 -0.007 0.000 1.242 285 K HN 0.961 nan 8.250 nan 0.000 0.491 286 G N 1.311 110.018 108.800 -0.156 0.000 2.353 286 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.239 286 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.239 286 G C 1.128 175.933 174.900 -0.158 0.000 1.295 286 G CA 0.255 45.263 45.100 -0.154 0.000 0.884 286 G HN 0.294 nan 8.290 nan 0.000 0.537 287 K N 1.310 121.638 120.400 -0.120 0.000 2.032 287 K HA -0.086 4.232 4.320 -0.004 0.000 0.209 287 K C -0.347 176.027 176.600 -0.377 0.000 1.048 287 K CA 1.035 57.215 56.287 -0.178 0.000 0.927 287 K CB -0.087 32.392 32.500 -0.034 0.000 0.712 287 K HN 0.555 nan 8.250 nan 0.000 0.441 288 Y N -0.651 119.554 120.300 -0.158 0.000 2.457 288 Y HA 0.407 4.955 4.550 -0.003 0.000 0.343 288 Y C -0.466 175.308 175.900 -0.210 0.000 0.994 288 Y CA -0.966 57.025 58.100 -0.182 0.000 1.031 288 Y CB 2.110 40.459 38.460 -0.186 0.000 1.246 288 Y HN -0.108 nan 8.280 nan 0.000 0.449 289 M N 2.566 122.119 119.600 -0.078 0.000 2.446 289 M HA 0.593 5.071 4.480 -0.004 0.000 0.294 289 M C -0.980 175.232 176.300 -0.148 0.000 1.158 289 M CA -0.673 54.524 55.300 -0.172 0.000 0.899 289 M CB 2.925 35.362 32.600 -0.271 0.000 1.687 289 M HN 0.688 nan 8.290 nan 0.000 0.455 290 T N -0.224 114.222 114.554 -0.180 0.000 2.909 290 T HA 0.949 5.297 4.350 -0.004 0.000 0.299 290 T C -1.334 173.294 174.700 -0.120 0.000 1.073 290 T CA -0.761 61.259 62.100 -0.134 0.000 0.999 290 T CB 2.064 70.845 68.868 -0.146 0.000 1.098 290 T HN 0.871 nan 8.240 nan 0.000 0.477 291 A N 1.848 124.664 122.820 -0.006 0.000 2.449 291 A HA 0.851 5.169 4.320 -0.004 0.000 0.302 291 A C -0.387 177.289 177.584 0.153 0.000 1.048 291 A CA -0.857 51.246 52.037 0.110 0.000 0.708 291 A CB 1.884 21.073 19.000 0.316 0.000 1.274 291 A HN 0.967 nan 8.150 nan 0.000 0.410 292 T N 1.787 116.458 114.554 0.195 0.000 2.971 292 T HA 0.504 4.852 4.350 -0.004 0.000 0.304 292 T C -1.342 173.489 174.700 0.219 0.000 1.038 292 T CA -0.264 61.960 62.100 0.206 0.000 1.007 292 T CB 1.205 70.210 68.868 0.229 0.000 1.055 292 T HN 0.675 nan 8.240 nan 0.000 0.451 293 L N 4.385 125.716 121.223 0.181 0.000 2.307 293 L HA 0.852 5.189 4.340 -0.004 0.000 0.284 293 L C -1.214 175.777 176.870 0.201 0.000 1.023 293 L CA -0.394 54.549 54.840 0.172 0.000 0.810 293 L CB 1.270 43.391 42.059 0.103 0.000 1.231 293 L HN 0.490 nan 8.230 nan 0.000 0.423 294 V N 3.315 123.369 119.914 0.233 0.000 2.686 294 V HA 0.396 4.514 4.120 -0.004 0.000 0.306 294 V C -0.188 176.051 176.094 0.240 0.000 1.065 294 V CA -0.746 61.687 62.300 0.222 0.000 0.894 294 V CB 1.978 33.919 31.823 0.197 0.000 1.004 294 V HN 0.799 nan 8.190 nan 0.000 0.424 295 S N 3.903 119.722 115.700 0.199 0.000 2.429 295 S HA 0.294 4.762 4.470 -0.004 0.000 0.292 295 S C 1.455 176.079 174.600 0.040 0.000 1.183 295 S CA 0.124 58.381 58.200 0.095 0.000 1.088 295 S CB 0.889 64.133 63.200 0.073 0.000 1.018 295 S HN 1.185 nan 8.310 nan 0.000 0.511 296 A N 5.728 128.542 122.820 -0.010 0.000 2.032 296 A HA -0.101 4.217 4.320 -0.004 0.000 0.221 296 A C 2.028 179.615 177.584 0.004 0.000 1.165 296 A CA 1.388 53.431 52.037 0.009 0.000 0.645 296 A CB -0.292 18.700 19.000 -0.014 0.000 0.807 296 A HN 0.921 nan 8.150 nan 0.000 0.453 297 K N -1.088 119.297 120.400 -0.026 0.000 2.367 297 K HA 0.047 4.365 4.320 -0.004 0.000 0.194 297 K C 1.152 177.754 176.600 0.003 0.000 1.027 297 K CA 1.166 57.443 56.287 -0.017 0.000 1.075 297 K CB 0.239 32.714 32.500 -0.041 0.000 0.845 297 K HN 0.652 nan 8.250 nan 0.000 0.529 298 T N -4.091 110.473 114.554 0.017 0.000 3.010 298 T HA 0.205 4.553 4.350 -0.004 0.000 0.253 298 T C 1.322 176.055 174.700 0.054 0.000 0.939 298 T CA 0.405 62.523 62.100 0.030 0.000 0.910 298 T CB 0.752 69.637 68.868 0.029 0.000 1.226 298 T HN 0.195 nan 8.240 nan 0.000 0.508 299 G N 1.832 110.675 108.800 0.072 0.000 2.137 299 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.237 299 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.237 299 G C -0.382 174.596 174.900 0.130 0.000 1.002 299 G CA -0.061 45.099 45.100 0.101 0.000 0.702 299 G HN 0.667 nan 8.290 nan 0.000 0.515 300 E N -0.284 119.989 120.200 0.122 0.000 2.259 300 E HA 0.412 4.760 4.350 -0.004 0.000 0.281 300 E C 0.670 177.373 176.600 0.171 0.000 1.037 300 E CA -0.609 55.874 56.400 0.138 0.000 0.854 300 E CB 0.992 30.758 29.700 0.109 0.000 1.051 300 E HN 0.399 nan 8.360 nan 0.000 0.409 301 I N 5.326 126.017 120.570 0.201 0.000 2.389 301 I HA -0.073 4.094 4.170 -0.004 0.000 0.295 301 I C 1.206 177.429 176.117 0.175 0.000 1.117 301 I CA 0.133 61.556 61.300 0.204 0.000 1.317 301 I CB 0.134 38.277 38.000 0.237 0.000 1.431 301 I HN 0.543 nan 8.210 nan 0.000 0.521 302 L N 5.922 127.246 121.223 0.168 0.000 2.131 302 L HA 0.160 4.498 4.340 -0.004 0.000 0.206 302 L C 1.041 177.982 176.870 0.118 0.000 1.087 302 L CA 0.551 55.478 54.840 0.144 0.000 0.767 302 L CB -0.217 41.936 42.059 0.157 0.000 0.917 302 L HN 0.716 nan 8.230 nan 0.000 0.441 303 A N -1.155 121.738 122.820 0.121 0.000 2.517 303 A HA 0.625 4.943 4.320 -0.004 0.000 0.297 303 A C -0.784 176.872 177.584 0.119 0.000 1.050 303 A CA -0.265 51.834 52.037 0.103 0.000 0.694 303 A CB 1.811 20.858 19.000 0.078 0.000 1.277 303 A HN -0.104 nan 8.150 nan 0.000 0.400 304 T N 0.460 115.077 114.554 0.106 0.000 2.993 304 T HA 0.758 5.105 4.350 -0.004 0.000 0.312 304 T C -0.944 173.802 174.700 0.075 0.000 1.115 304 T CA 0.142 62.306 62.100 0.108 0.000 1.027 304 T CB 1.704 70.644 68.868 0.121 0.000 1.116 304 T HN 1.336 nan 8.240 nan 0.000 0.464 305 T N 2.509 117.106 114.554 0.072 0.000 2.843 305 T HA 0.744 5.091 4.350 -0.004 0.000 0.302 305 T C -2.029 172.681 174.700 0.017 0.000 1.232 305 T CA -0.544 61.579 62.100 0.039 0.000 1.009 305 T CB 1.821 70.723 68.868 0.057 0.000 1.254 305 T HN 0.909 nan 8.240 nan 0.000 0.504 306 Q N 1.647 121.442 119.800 -0.008 0.000 2.482 306 Q HA 0.756 5.094 4.340 -0.004 0.000 0.286 306 Q C -1.568 174.417 176.000 -0.026 0.000 1.007 306 Q CA -1.289 54.500 55.803 -0.024 0.000 0.801 306 Q CB 1.689 30.413 28.738 -0.022 0.000 1.455 306 Q HN 0.338 nan 8.270 nan 0.000 0.398 307 R N 0.769 121.237 120.500 -0.054 0.000 2.740 307 R HA 0.607 4.945 4.340 -0.004 0.000 0.282 307 R C -2.679 173.534 176.300 -0.145 0.000 0.969 307 R CA -2.198 53.855 56.100 -0.078 0.000 0.918 307 R CB 1.341 31.578 30.300 -0.106 0.000 1.175 307 R HN 0.575 nan 8.270 nan 0.000 0.464 308 P HA 0.203 nan 4.420 nan 0.000 0.272 308 P C -0.169 177.182 177.300 0.084 0.000 1.240 308 P CA -0.045 62.970 63.100 -0.142 0.000 0.791 308 P CB 0.760 32.277 31.700 -0.305 0.000 0.978 309 T N -0.388 114.325 114.554 0.264 0.000 2.654 309 T HA 0.800 5.148 4.350 -0.004 0.000 0.289 309 T C -1.740 173.238 174.700 0.463 0.000 1.062 309 T CA -0.549 61.762 62.100 0.352 0.000 1.041 309 T CB 0.417 69.305 68.868 0.033 0.000 1.417 309 T HN 0.313 nan 8.240 nan 0.000 0.510 310 F N -0.454 119.588 119.950 0.153 0.000 2.711 310 F HA 0.668 5.192 4.527 -0.004 0.000 0.313 310 F C -1.092 174.739 175.800 0.052 0.000 1.141 310 F CA -1.262 56.782 58.000 0.075 0.000 0.941 310 F CB 0.743 39.737 39.000 -0.010 0.000 1.349 310 F HN 0.349 nan 8.300 nan 0.000 0.464 311 D N 1.210 121.747 120.400 0.228 0.000 2.316 311 D HA 0.381 5.019 4.640 -0.004 0.000 0.245 311 D C 0.927 177.397 176.300 0.283 0.000 1.171 311 D CA 0.327 54.409 54.000 0.136 0.000 0.856 311 D CB 1.948 42.816 40.800 0.114 0.000 1.090 311 D HN 0.830 nan 8.370 nan 0.000 0.476 312 A N 3.904 126.828 122.820 0.173 0.000 2.019 312 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 312 A C 1.747 179.446 177.584 0.191 0.000 1.164 312 A CA 1.412 53.624 52.037 0.291 0.000 0.644 312 A CB -0.027 19.065 19.000 0.153 0.000 0.805 312 A HN 0.610 nan 8.150 nan 0.000 0.449 313 D N -0.908 119.563 120.400 0.120 0.000 2.144 313 D HA -0.101 4.537 4.640 -0.004 0.000 0.207 313 D C 2.128 178.472 176.300 0.073 0.000 0.970 313 D CA 2.048 56.097 54.000 0.081 0.000 0.853 313 D CB -0.094 40.740 40.800 0.056 0.000 1.007 313 D HN 0.414 nan 8.370 nan 0.000 0.469 314 T N -2.538 112.062 114.554 0.076 0.000 3.129 314 T HA 0.120 4.468 4.350 -0.004 0.000 0.251 314 T C 1.015 175.750 174.700 0.058 0.000 1.117 314 T CA 0.180 62.315 62.100 0.058 0.000 1.034 314 T CB 0.065 68.964 68.868 0.052 0.000 0.968 314 T HN 0.012 nan 8.240 nan 0.000 0.526 315 K N 0.173 120.627 120.400 0.090 0.000 3.596 315 K HA -0.204 4.114 4.320 -0.004 0.000 0.295 315 K C 0.284 176.915 176.600 0.052 0.000 1.230 315 K CA 1.542 57.863 56.287 0.057 0.000 1.029 315 K CB -1.716 30.774 32.500 -0.018 0.000 1.303 315 K HN 0.891 nan 8.250 nan 0.000 0.442 316 E N 0.611 120.857 120.200 0.077 0.000 2.452 316 E HA 0.180 4.527 4.350 -0.004 0.000 0.261 316 E C 1.174 177.854 176.600 0.135 0.000 0.987 316 E CA 1.297 57.743 56.400 0.075 0.000 0.926 316 E CB 0.193 29.933 29.700 0.066 0.000 0.934 316 E HN 0.380 nan 8.360 nan 0.000 0.452 317 G N 4.273 113.143 108.800 0.117 0.000 2.307 317 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.210 317 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.210 317 G C 0.317 175.303 174.900 0.143 0.000 1.005 317 G CA -0.052 45.164 45.100 0.193 0.000 0.634 317 G HN 0.584 nan 8.290 nan 0.000 0.496 318 I N 3.607 124.140 120.570 -0.061 0.000 2.494 318 I HA 0.384 4.552 4.170 -0.004 0.000 0.289 318 I C 1.170 177.226 176.117 -0.101 0.000 1.106 318 I CA 0.860 61.973 61.300 -0.311 0.000 1.369 318 I CB 0.675 38.381 38.000 -0.489 0.000 1.410 318 I HN 0.390 nan 8.210 nan 0.000 0.523 319 T N 0.551 115.133 114.554 0.047 0.000 2.940 319 T HA 0.343 4.690 4.350 -0.004 0.000 0.288 319 T C 0.743 175.497 174.700 0.091 0.000 1.045 319 T CA -0.819 61.339 62.100 0.096 0.000 1.018 319 T CB 1.994 70.962 68.868 0.167 0.000 1.151 319 T HN 0.544 nan 8.240 nan 0.000 0.529 320 E N 0.302 120.535 120.200 0.054 0.000 2.106 320 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 320 E C 0.584 177.233 176.600 0.081 0.000 0.984 320 E CA 1.490 57.912 56.400 0.036 0.000 0.806 320 E CB -0.086 29.621 29.700 0.012 0.000 0.750 320 E HN 0.866 nan 8.360 nan 0.000 0.458 321 D N -0.655 119.805 120.400 0.099 0.000 2.519 321 D HA -0.009 4.629 4.640 -0.004 0.000 0.238 321 D C -0.319 176.059 176.300 0.129 0.000 1.192 321 D CA -0.155 53.899 54.000 0.089 0.000 0.835 321 D CB -0.494 40.333 40.800 0.045 0.000 0.975 321 D HN -0.034 nan 8.370 nan 0.000 0.490 322 F N 0.834 120.821 119.950 0.061 0.000 2.396 322 F HA 0.326 4.851 4.527 -0.004 0.000 0.343 322 F C -0.062 175.849 175.800 0.185 0.000 1.104 322 F CA -0.910 57.167 58.000 0.129 0.000 1.161 322 F CB 1.086 40.179 39.000 0.155 0.000 1.146 322 F HN -0.197 nan 8.300 nan 0.000 0.522 323 V N 6.568 126.522 119.914 0.068 0.000 2.364 323 V HA -0.025 4.093 4.120 -0.004 0.000 0.272 323 V C -0.227 176.123 176.094 0.426 0.000 1.036 323 V CA -0.663 61.774 62.300 0.227 0.000 0.880 323 V CB 1.137 33.040 31.823 0.133 0.000 0.991 323 V HN 0.800 nan 8.190 nan 0.000 0.460 324 W N 7.175 128.606 121.300 0.219 0.000 1.611 324 W HA 0.361 5.018 4.660 -0.004 0.000 0.395 324 W C -0.083 176.497 176.519 0.101 0.000 0.698 324 W CA -0.591 56.886 57.345 0.220 0.000 1.845 324 W CB 0.183 29.730 29.460 0.145 0.000 1.818 324 W HN 0.470 nan 8.180 nan 0.000 0.270 325 R N 1.723 122.240 120.500 0.028 0.000 2.686 325 R HA 0.147 4.485 4.340 -0.004 0.000 0.283 325 R C -0.872 175.285 176.300 -0.239 0.000 0.978 325 R CA -0.740 55.273 56.100 -0.145 0.000 0.897 325 R CB 1.757 31.963 30.300 -0.157 0.000 1.192 325 R HN 0.158 nan 8.270 nan 0.000 0.457 326 D N 3.153 123.326 120.400 -0.378 0.000 2.380 326 D HA 0.163 4.801 4.640 -0.004 0.000 0.230 326 D C 1.294 177.359 176.300 -0.392 0.000 1.154 326 D CA -0.226 53.566 54.000 -0.345 0.000 0.859 326 D CB 0.805 41.405 40.800 -0.334 0.000 1.045 326 D HN 0.467 nan 8.370 nan 0.000 0.495 327 I N 3.475 123.902 120.570 -0.238 0.000 2.454 327 I HA -0.254 3.914 4.170 -0.004 0.000 0.254 327 I C 2.267 178.289 176.117 -0.158 0.000 1.156 327 I CA 0.388 61.546 61.300 -0.237 0.000 1.433 327 I CB -0.114 37.764 38.000 -0.203 0.000 1.082 327 I HN 0.400 nan 8.210 nan 0.000 0.432 328 L N 1.261 122.456 121.223 -0.046 0.000 2.079 328 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 328 L C 1.909 178.868 176.870 0.148 0.000 1.081 328 L CA 2.048 56.947 54.840 0.099 0.000 0.752 328 L CB -0.496 41.686 42.059 0.206 0.000 0.896 328 L HN 0.547 nan 8.230 nan 0.000 0.433 329 Y N -3.449 116.803 120.300 -0.081 0.000 2.666 329 Y HA 0.470 5.018 4.550 -0.005 0.000 0.260 329 Y C 0.543 176.337 175.900 -0.177 0.000 1.089 329 Y CA -0.698 57.349 58.100 -0.089 0.000 1.246 329 Y CB -0.754 37.702 38.460 -0.006 0.000 1.353 329 Y HN 0.218 nan 8.280 nan 0.000 0.558 330 Q N 1.393 120.743 119.800 -0.749 0.000 2.318 330 Q HA 0.436 4.774 4.340 -0.004 0.000 0.371 330 Q C -0.698 174.454 176.000 -1.413 0.000 0.896 330 Q CA -0.299 54.711 55.803 -1.322 0.000 1.134 330 Q CB 1.276 29.371 28.738 -1.072 0.000 1.329 330 Q HN 0.219 nan 8.270 nan 0.000 0.413 331 S N 0.949 116.190 115.700 -0.766 0.000 2.653 331 S HA 0.308 4.775 4.470 -0.004 0.000 0.268 331 S C -1.564 173.127 174.600 0.151 0.000 1.153 331 S CA -0.715 57.336 58.200 -0.249 0.000 1.036 331 S CB 0.533 63.595 63.200 -0.230 0.000 1.103 331 S HN 0.262 nan 8.310 nan 0.000 0.466 332 N N 4.195 123.073 118.700 0.296 0.000 2.444 332 N HA 0.495 5.233 4.740 -0.004 0.000 0.271 332 N C -0.817 174.842 175.510 0.248 0.000 1.069 332 N CA 0.021 53.221 53.050 0.250 0.000 0.965 332 N CB 0.829 39.432 38.487 0.193 0.000 1.092 332 N HN 0.723 nan 8.380 nan 0.000 0.476 333 Y N -1.772 118.540 120.300 0.021 0.000 2.597 333 Y HA 0.472 5.020 4.550 -0.003 0.000 0.340 333 Y C -0.563 175.341 175.900 0.007 0.000 1.097 333 Y CA -1.370 56.730 58.100 -0.000 0.000 1.037 333 Y CB 0.742 39.188 38.460 -0.022 0.000 1.305 333 Y HN 0.253 nan 8.280 nan 0.000 0.463 334 E N 4.617 124.831 120.200 0.023 0.000 2.257 334 E HA 0.151 4.499 4.350 -0.004 0.000 0.278 334 E C -1.848 174.747 176.600 -0.008 0.000 1.049 334 E CA -1.806 54.560 56.400 -0.057 0.000 0.876 334 E CB 1.060 30.780 29.700 0.033 0.000 1.035 334 E HN 0.513 nan 8.360 nan 0.000 0.419 335 P HA -0.101 nan 4.420 nan 0.000 0.221 335 P C 0.769 178.144 177.300 0.125 0.000 1.150 335 P CA 1.183 64.290 63.100 0.012 0.000 0.800 335 P CB 0.288 31.914 31.700 -0.124 0.000 0.787 336 G N 0.030 108.859 108.800 0.048 0.000 2.593 336 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.237 336 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.237 336 G C 1.007 175.961 174.900 0.090 0.000 1.312 336 G CA 0.258 45.401 45.100 0.072 0.000 0.896 336 G HN 0.165 nan 8.290 nan 0.000 0.574 337 S N 0.231 115.987 115.700 0.093 0.000 2.442 337 S HA -0.104 4.364 4.470 -0.004 0.000 0.236 337 S C 2.546 177.191 174.600 0.075 0.000 1.007 337 S CA 2.524 60.771 58.200 0.078 0.000 0.965 337 S CB -0.689 62.521 63.200 0.017 0.000 0.773 337 S HN 1.705 nan 8.310 nan 0.000 0.504 338 T N 0.524 115.157 114.554 0.132 0.000 2.897 338 T HA -0.097 4.251 4.350 -0.004 0.000 0.271 338 T C 1.554 176.367 174.700 0.188 0.000 1.084 338 T CA 1.300 63.526 62.100 0.212 0.000 1.123 338 T CB -0.516 68.574 68.868 0.369 0.000 0.865 338 T HN 0.318 nan 8.240 nan 0.000 0.496 339 M N 1.085 120.738 119.600 0.088 0.000 2.460 339 M HA 0.171 4.649 4.480 -0.004 0.000 0.263 339 M C 1.872 178.213 176.300 0.069 0.000 1.071 339 M CA 1.162 56.468 55.300 0.010 0.000 1.096 339 M CB -0.490 32.068 32.600 -0.071 0.000 1.408 339 M HN 0.098 nan 8.290 nan 0.000 0.463 340 K N -0.887 119.577 120.400 0.105 0.000 2.103 340 K HA -0.123 4.195 4.320 -0.004 0.000 0.207 340 K C 1.758 178.529 176.600 0.285 0.000 1.048 340 K CA 1.496 57.873 56.287 0.150 0.000 0.930 340 K CB -0.463 32.089 32.500 0.087 0.000 0.716 340 K HN 0.233 nan 8.250 nan 0.000 0.444 341 V N 1.229 121.329 119.914 0.311 0.000 2.250 341 V HA -0.352 3.766 4.120 -0.004 0.000 0.253 341 V C 2.236 178.398 176.094 0.112 0.000 1.065 341 V CA 2.022 64.507 62.300 0.307 0.000 1.039 341 V CB -0.368 31.652 31.823 0.330 0.000 0.647 341 V HN 0.327 nan 8.190 nan 0.000 0.446 342 M N -1.586 118.032 119.600 0.030 0.000 2.132 342 M HA -0.128 4.350 4.480 -0.004 0.000 0.263 342 M C 2.053 178.377 176.300 0.041 0.000 1.065 342 M CA 2.036 57.275 55.300 -0.102 0.000 1.122 342 M CB -0.769 31.633 32.600 -0.330 0.000 1.365 342 M HN 0.387 nan 8.290 nan 0.000 0.411 343 M N -0.257 119.349 119.600 0.011 0.000 2.108 343 M HA -0.165 4.313 4.480 -0.004 0.000 0.261 343 M C 1.834 177.971 176.300 -0.272 0.000 1.066 343 M CA 1.689 56.808 55.300 -0.302 0.000 1.107 343 M CB -0.613 31.716 32.600 -0.452 0.000 1.356 343 M HN 0.268 nan 8.290 nan 0.000 0.406 344 L N 0.419 121.523 121.223 -0.197 0.000 1.994 344 L HA 0.002 4.340 4.340 -0.004 0.000 0.208 344 L C 2.378 179.017 176.870 -0.385 0.000 1.071 344 L CA 2.354 56.953 54.840 -0.401 0.000 0.745 344 L CB -1.482 40.218 42.059 -0.598 0.000 0.892 344 L HN 0.357 nan 8.230 nan 0.000 0.431 345 A N -0.434 122.255 122.820 -0.219 0.000 1.908 345 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 345 A C 2.446 179.937 177.584 -0.156 0.000 1.181 345 A CA 2.100 54.061 52.037 -0.127 0.000 0.627 345 A CB -1.264 17.760 19.000 0.040 0.000 0.818 345 A HN 0.607 nan 8.150 nan 0.000 0.445 346 A N -0.317 122.388 122.820 -0.191 0.000 1.933 346 A HA 0.181 4.499 4.320 -0.004 0.000 0.218 346 A C 2.490 179.804 177.584 -0.450 0.000 1.175 346 A CA 2.049 53.744 52.037 -0.570 0.000 0.628 346 A CB -0.958 17.807 19.000 -0.392 0.000 0.814 346 A HN 1.028 nan 8.150 nan 0.000 0.444 347 A N 0.220 122.867 122.820 -0.288 0.000 1.858 347 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 347 A C 2.115 179.647 177.584 -0.085 0.000 1.190 347 A CA 1.563 53.492 52.037 -0.179 0.000 0.617 347 A CB -0.695 18.177 19.000 -0.213 0.000 0.827 347 A HN 0.483 nan 8.150 nan 0.000 0.443 348 I N -0.212 120.273 120.570 -0.142 0.000 2.163 348 I HA -0.286 3.882 4.170 -0.004 0.000 0.243 348 I C 2.291 178.408 176.117 -0.000 0.000 1.085 348 I CA 2.043 63.326 61.300 -0.027 0.000 1.347 348 I CB -0.518 37.425 38.000 -0.095 0.000 1.044 348 I HN 0.423 nan 8.210 nan 0.000 0.408 349 D N 0.846 121.220 120.400 -0.043 0.000 2.182 349 D HA -0.246 4.391 4.640 -0.004 0.000 0.201 349 D C 1.848 178.210 176.300 0.104 0.000 0.986 349 D CA 1.220 55.235 54.000 0.025 0.000 0.847 349 D CB -0.095 40.714 40.800 0.016 0.000 0.942 349 D HN 0.151 nan 8.370 nan 0.000 0.467 350 N N 0.074 118.832 118.700 0.098 0.000 2.467 350 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 350 N C -0.075 175.495 175.510 0.101 0.000 1.106 350 N CA 0.489 53.643 53.050 0.173 0.000 0.892 350 N CB -0.115 38.509 38.487 0.229 0.000 0.969 350 N HN 0.156 nan 8.380 nan 0.000 0.454 351 N N -0.927 117.818 118.700 0.074 0.000 2.754 351 N HA -0.180 4.558 4.740 -0.004 0.000 0.248 351 N C -1.088 174.448 175.510 0.043 0.000 1.093 351 N CA 1.276 54.362 53.050 0.060 0.000 0.699 351 N CB -1.656 36.861 38.487 0.050 0.000 1.016 351 N HN 0.310 nan 8.380 nan 0.000 0.552 352 T N -2.817 111.764 114.554 0.045 0.000 3.393 352 T HA 0.358 4.706 4.350 -0.004 0.000 0.255 352 T C -0.497 174.208 174.700 0.009 0.000 1.008 352 T CA -0.607 61.494 62.100 0.002 0.000 1.053 352 T CB -0.488 68.375 68.868 -0.009 0.000 1.120 352 T HN 0.292 nan 8.240 nan 0.000 0.538 353 F N 3.340 123.203 119.950 -0.145 0.000 2.686 353 F HA 0.456 4.981 4.527 -0.003 0.000 0.365 353 F C -2.532 173.197 175.800 -0.118 0.000 1.196 353 F CA -2.832 55.060 58.000 -0.180 0.000 1.198 353 F CB 1.649 40.564 39.000 -0.142 0.000 1.454 353 F HN 0.027 nan 8.300 nan 0.000 0.539 354 P HA 0.173 nan 4.420 nan 0.000 0.249 354 P C 1.145 178.131 177.300 -0.523 0.000 1.737 354 P CA 0.269 63.149 63.100 -0.367 0.000 1.128 354 P CB 0.511 32.115 31.700 -0.159 0.000 1.942 355 G N 2.910 111.089 108.800 -1.035 0.000 2.547 355 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.221 355 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.221 355 G C 1.409 176.162 174.900 -0.246 0.000 1.140 355 G CA 0.904 45.413 45.100 -0.985 0.000 0.760 355 G HN 0.521 nan 8.290 nan 0.000 0.583 356 G N -0.633 108.076 108.800 -0.151 0.000 2.887 356 G HA2 0.205 4.163 3.960 -0.004 0.000 0.211 356 G HA3 0.205 4.163 3.960 -0.004 0.000 0.211 356 G C 0.567 175.466 174.900 -0.002 0.000 1.152 356 G CA 0.080 45.150 45.100 -0.049 0.000 0.769 356 G HN 0.500 nan 8.290 nan 0.000 0.541 357 E N 0.603 120.839 120.200 0.059 0.000 2.398 357 E HA 0.283 4.631 4.350 -0.004 0.000 0.263 357 E C -0.666 175.998 176.600 0.106 0.000 1.046 357 E CA -0.230 56.248 56.400 0.131 0.000 0.908 357 E CB 1.043 30.875 29.700 0.219 0.000 0.963 357 E HN -0.075 nan 8.360 nan 0.000 0.431 358 V N 5.318 125.227 119.914 -0.009 0.000 2.532 358 V HA 0.400 4.518 4.120 -0.004 0.000 0.295 358 V C -0.235 175.729 176.094 -0.217 0.000 1.041 358 V CA -0.442 61.744 62.300 -0.189 0.000 0.926 358 V CB 0.772 32.493 31.823 -0.169 0.000 0.992 358 V HN 0.569 nan 8.190 nan 0.000 0.457 359 F N 2.173 121.813 119.950 -0.516 0.000 2.631 359 F HA 0.641 5.166 4.527 -0.003 0.000 0.328 359 F C -0.560 175.077 175.800 -0.272 0.000 1.067 359 F CA -1.070 56.670 58.000 -0.434 0.000 0.969 359 F CB 1.787 40.344 39.000 -0.738 0.000 1.332 359 F HN 0.403 nan 8.300 nan 0.000 0.490 360 N N 0.813 119.504 118.700 -0.014 0.000 2.392 360 N HA 0.163 4.901 4.740 -0.004 0.000 0.283 360 N C -0.332 175.245 175.510 0.111 0.000 1.003 360 N CA -0.068 52.932 53.050 -0.083 0.000 0.892 360 N CB 1.922 40.387 38.487 -0.037 0.000 1.193 360 N HN 0.854 nan 8.380 nan 0.000 0.487 361 S N 1.297 116.991 115.700 -0.010 0.000 2.763 361 S HA 0.152 4.620 4.470 -0.004 0.000 0.237 361 S C 0.187 174.813 174.600 0.044 0.000 0.966 361 S CA -0.555 57.719 58.200 0.123 0.000 1.017 361 S CB -0.315 62.919 63.200 0.057 0.000 0.780 361 S HN 0.360 nan 8.310 nan 0.000 0.476 362 S N 2.207 117.925 115.700 0.030 0.000 2.632 362 S HA 0.213 4.681 4.470 -0.004 0.000 0.267 362 S C 0.149 174.757 174.600 0.014 0.000 1.276 362 S CA -0.746 57.459 58.200 0.008 0.000 0.998 362 S CB 0.369 63.571 63.200 0.002 0.000 0.953 362 S HN 0.596 nan 8.310 nan 0.000 0.547 363 E N 0.842 121.044 120.200 0.004 0.000 2.708 363 E HA -0.078 4.270 4.350 -0.004 0.000 0.260 363 E C -0.796 175.814 176.600 0.017 0.000 0.937 363 E CA 0.442 56.846 56.400 0.006 0.000 0.953 363 E CB 0.193 29.898 29.700 0.010 0.000 0.915 363 E HN 0.344 nan 8.360 nan 0.000 0.487 364 L N 3.752 124.987 121.223 0.019 0.000 2.287 364 L HA 0.261 4.599 4.340 -0.004 0.000 0.287 364 L C -0.231 176.664 176.870 0.041 0.000 1.022 364 L CA -0.595 54.264 54.840 0.032 0.000 0.814 364 L CB 0.859 42.937 42.059 0.031 0.000 1.217 364 L HN 0.349 nan 8.230 nan 0.000 0.420 365 K N 5.913 126.338 120.400 0.041 0.000 2.227 365 K HA 0.528 4.846 4.320 -0.004 0.000 0.280 365 K C -1.020 175.610 176.600 0.050 0.000 1.041 365 K CA -0.277 56.037 56.287 0.045 0.000 0.905 365 K CB 1.603 34.125 32.500 0.038 0.000 1.068 365 K HN 0.479 nan 8.250 nan 0.000 0.470 366 I N 2.941 123.546 120.570 0.059 0.000 2.478 366 I HA 0.186 4.354 4.170 -0.004 0.000 0.287 366 I C 0.533 176.683 176.117 0.054 0.000 1.042 366 I CA -0.182 61.153 61.300 0.058 0.000 1.067 366 I CB 1.701 39.744 38.000 0.071 0.000 1.233 366 I HN 0.918 nan 8.210 nan 0.000 0.431 367 A N 5.533 128.379 122.820 0.044 0.000 5.328 367 A HA -0.329 3.989 4.320 -0.004 0.000 0.346 367 A C 1.309 178.916 177.584 0.038 0.000 1.675 367 A CA 2.019 54.078 52.037 0.038 0.000 0.717 367 A CB -1.212 17.810 19.000 0.036 0.000 1.467 367 A HN 0.915 nan 8.150 nan 0.000 0.409 368 D N 0.908 121.331 120.400 0.038 0.000 2.325 368 D HA 0.495 5.133 4.640 -0.004 0.000 0.225 368 D C 0.428 176.757 176.300 0.048 0.000 1.096 368 D CA 1.000 55.022 54.000 0.037 0.000 0.844 368 D CB -0.521 40.297 40.800 0.030 0.000 0.925 368 D HN 1.122 nan 8.370 nan 0.000 0.513 369 A N -0.184 122.672 122.820 0.060 0.000 2.313 369 A HA 0.721 5.039 4.320 -0.004 0.000 0.323 369 A C -0.385 177.247 177.584 0.080 0.000 1.133 369 A CA -0.527 51.558 52.037 0.079 0.000 0.847 369 A CB 1.582 20.641 19.000 0.099 0.000 1.308 369 A HN 0.080 nan 8.150 nan 0.000 0.475 370 T N 1.441 116.051 114.554 0.093 0.000 2.928 370 T HA 0.475 4.823 4.350 -0.004 0.000 0.296 370 T C -0.881 173.871 174.700 0.086 0.000 1.000 370 T CA -0.227 61.919 62.100 0.077 0.000 0.989 370 T CB 0.878 69.782 68.868 0.059 0.000 1.005 370 T HN 0.391 nan 8.240 nan 0.000 0.442 371 I N 3.868 124.475 120.570 0.061 0.000 2.307 371 I HA 0.457 4.625 4.170 -0.004 0.000 0.289 371 I C 0.430 176.512 176.117 -0.059 0.000 1.021 371 I CA -0.666 60.638 61.300 0.006 0.000 1.224 371 I CB 0.787 38.793 38.000 0.011 0.000 1.376 371 I HN 0.499 nan 8.210 nan 0.000 0.470 372 R N 3.720 124.167 120.500 -0.087 0.000 2.832 372 R HA 0.584 4.922 4.340 -0.004 0.000 0.271 372 R C -0.925 175.299 176.300 -0.126 0.000 0.996 372 R CA -0.956 55.099 56.100 -0.076 0.000 0.977 372 R CB 1.884 32.171 30.300 -0.023 0.000 1.168 372 R HN 0.385 nan 8.270 nan 0.000 0.482 373 D N 0.868 121.208 120.400 -0.101 0.000 2.340 373 D HA 0.057 4.694 4.640 -0.004 0.000 0.251 373 D C 1.044 177.309 176.300 -0.059 0.000 1.080 373 D CA -0.553 53.386 54.000 -0.100 0.000 0.971 373 D CB 0.547 41.264 40.800 -0.138 0.000 1.137 373 D HN 0.603 nan 8.370 nan 0.000 0.475 374 W N 1.445 122.693 121.300 -0.087 0.000 2.335 374 W HA -0.168 4.490 4.660 -0.004 0.000 0.311 374 W C 0.883 177.383 176.519 -0.031 0.000 1.213 374 W CA 1.469 58.771 57.345 -0.073 0.000 1.274 374 W CB -0.920 28.477 29.460 -0.104 0.000 1.148 374 W HN 0.321 nan 8.180 nan 0.000 0.498 375 D N 1.083 120.955 120.400 -0.881 0.000 2.347 375 D HA -0.102 4.536 4.640 -0.004 0.000 0.215 375 D C 1.901 178.006 176.300 -0.325 0.000 0.976 375 D CA 0.846 54.390 54.000 -0.760 0.000 0.884 375 D CB -0.749 39.272 40.800 -1.299 0.000 0.915 375 D HN 0.222 nan 8.370 nan 0.000 0.526 376 V N 0.306 120.076 119.914 -0.241 0.000 3.174 376 V HA -0.006 4.112 4.120 -0.004 0.000 0.254 376 V C 2.055 178.112 176.094 -0.063 0.000 1.120 376 V CA 0.711 62.937 62.300 -0.123 0.000 1.114 376 V CB -0.473 31.292 31.823 -0.097 0.000 0.756 376 V HN 0.136 nan 8.190 nan 0.000 0.467 377 N N 0.569 119.243 118.700 -0.043 0.000 2.336 377 N HA -0.070 4.668 4.740 -0.004 0.000 0.177 377 N C 1.822 177.352 175.510 0.032 0.000 1.018 377 N CA 0.850 53.907 53.050 0.010 0.000 0.878 377 N CB 0.119 38.630 38.487 0.039 0.000 0.997 377 N HN 0.512 nan 8.380 nan 0.000 0.433 378 E N -0.449 119.776 120.200 0.041 0.000 2.265 378 E HA -0.084 4.264 4.350 -0.004 0.000 0.196 378 E C 0.516 177.136 176.600 0.032 0.000 0.996 378 E CA 0.864 57.303 56.400 0.064 0.000 0.832 378 E CB -0.082 29.685 29.700 0.112 0.000 0.756 378 E HN 0.484 nan 8.360 nan 0.000 0.491 379 G N 0.046 108.847 108.800 0.000 0.000 2.176 379 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.232 379 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.232 379 G C 0.797 175.684 174.900 -0.021 0.000 0.986 379 G CA 0.374 45.470 45.100 -0.007 0.000 0.643 379 G HN 0.267 nan 8.290 nan 0.000 0.522 380 L N 0.030 121.232 121.223 -0.035 0.000 2.456 380 L HA 0.297 4.634 4.340 -0.004 0.000 0.224 380 L C 1.290 178.121 176.870 -0.064 0.000 1.148 380 L CA 1.398 56.213 54.840 -0.042 0.000 0.825 380 L CB -0.273 41.758 42.059 -0.048 0.000 0.937 380 L HN 0.406 nan 8.230 nan 0.000 0.450 381 T N -1.288 113.221 114.554 -0.075 0.000 2.749 381 T HA 0.547 4.895 4.350 -0.004 0.000 0.310 381 T C -0.615 174.047 174.700 -0.063 0.000 1.496 381 T CA -0.045 62.011 62.100 -0.074 0.000 1.006 381 T CB 1.791 70.603 68.868 -0.094 0.000 1.457 381 T HN 0.006 nan 8.240 nan 0.000 0.497 382 G N 0.134 108.900 108.800 -0.056 0.000 4.959 382 G HA2 0.531 4.489 3.960 -0.004 0.000 0.297 382 G HA3 0.531 4.489 3.960 -0.004 0.000 0.297 382 G C 0.645 175.517 174.900 -0.047 0.000 1.351 382 G CA 0.149 45.222 45.100 -0.045 0.000 1.016 382 G HN 1.590 nan 8.290 nan 0.000 0.592 383 G N 0.541 109.306 108.800 -0.058 0.000 2.956 383 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.263 383 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.263 383 G C 0.268 175.116 174.900 -0.086 0.000 1.090 383 G CA -0.604 44.460 45.100 -0.059 0.000 1.185 383 G HN 0.699 nan 8.290 nan 0.000 0.566 384 R N -0.577 119.857 120.500 -0.110 0.000 2.919 384 R HA 0.605 4.942 4.340 -0.004 0.000 0.284 384 R C 0.945 177.110 176.300 -0.227 0.000 1.104 384 R CA 0.147 56.160 56.100 -0.145 0.000 1.207 384 R CB 0.362 30.577 30.300 -0.143 0.000 1.162 384 R HN 0.479 nan 8.270 nan 0.000 0.561 385 M N 2.199 121.646 119.600 -0.254 0.000 2.311 385 M HA 0.433 4.911 4.480 -0.004 0.000 0.325 385 M C -1.185 174.834 176.300 -0.469 0.000 1.061 385 M CA -0.296 54.788 55.300 -0.359 0.000 0.957 385 M CB 1.387 33.849 32.600 -0.231 0.000 1.646 385 M HN 0.588 nan 8.290 nan 0.000 0.434 386 M N 1.311 120.451 119.600 -0.767 0.000 2.773 386 M HA 0.561 5.039 4.480 -0.004 0.000 0.270 386 M C -0.853 174.999 176.300 -0.747 0.000 1.238 386 M CA -0.926 53.917 55.300 -0.762 0.000 0.832 386 M CB 1.821 33.888 32.600 -0.888 0.000 1.672 386 M HN 0.573 nan 8.290 nan 0.000 0.480 387 T N -1.559 112.738 114.554 -0.427 0.000 2.904 387 T HA 0.466 4.814 4.350 -0.004 0.000 0.290 387 T C 0.490 175.203 174.700 0.022 0.000 1.018 387 T CA -0.383 61.598 62.100 -0.198 0.000 1.075 387 T CB 0.568 69.388 68.868 -0.081 0.000 0.986 387 T HN 0.504 nan 8.240 nan 0.000 0.523 388 F N 0.950 121.058 119.950 0.264 0.000 2.161 388 F HA -0.087 4.438 4.527 -0.003 0.000 0.300 388 F C 3.035 179.066 175.800 0.384 0.000 1.089 388 F CA 1.530 59.745 58.000 0.358 0.000 1.282 388 F CB -0.907 38.211 39.000 0.197 0.000 1.010 388 F HN 0.584 nan 8.300 nan 0.000 0.485 389 S N -0.490 115.473 115.700 0.438 0.000 2.356 389 S HA -0.251 4.217 4.470 -0.004 0.000 0.223 389 S C 1.967 176.763 174.600 0.326 0.000 1.032 389 S CA 1.425 59.878 58.200 0.421 0.000 1.005 389 S CB -0.396 62.967 63.200 0.272 0.000 0.867 389 S HN 0.462 nan 8.310 nan 0.000 0.449 390 Q N 0.136 120.022 119.800 0.144 0.000 2.124 390 Q HA -0.057 4.280 4.340 -0.004 0.000 0.202 390 Q C 2.440 178.489 176.000 0.082 0.000 0.977 390 Q CA 1.231 57.020 55.803 -0.024 0.000 0.850 390 Q CB -0.491 27.955 28.738 -0.488 0.000 0.901 390 Q HN 0.628 nan 8.270 nan 0.000 0.429 391 G N 0.326 109.267 108.800 0.235 0.000 2.422 391 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.218 391 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.218 391 G C 1.157 176.280 174.900 0.372 0.000 1.146 391 G CA 0.469 45.818 45.100 0.415 0.000 0.769 391 G HN 0.334 nan 8.290 nan 0.000 0.547 392 F N 2.318 122.416 119.950 0.246 0.000 2.075 392 F HA 0.061 4.586 4.527 -0.004 0.000 0.297 392 F C 2.816 178.731 175.800 0.191 0.000 1.113 392 F CA 1.558 59.667 58.000 0.182 0.000 1.218 392 F CB -0.270 38.814 39.000 0.140 0.000 0.984 392 F HN 0.215 nan 8.300 nan 0.000 0.472 393 A N -1.222 121.817 122.820 0.366 0.000 1.978 393 A HA -0.283 4.035 4.320 -0.004 0.000 0.220 393 A C 1.817 179.565 177.584 0.274 0.000 1.170 393 A CA 2.066 54.270 52.037 0.278 0.000 0.636 393 A CB -1.208 17.987 19.000 0.325 0.000 0.810 393 A HN 0.647 nan 8.150 nan 0.000 0.448 394 H N -0.974 118.222 119.070 0.210 0.000 2.548 394 H HA 0.207 4.761 4.556 -0.003 0.000 0.265 394 H C 0.725 176.264 175.328 0.352 0.000 0.969 394 H CA 0.579 56.812 56.048 0.309 0.000 1.155 394 H CB -0.048 29.882 29.762 0.280 0.000 1.394 394 H HN 0.336 nan 8.280 nan 0.000 0.570 395 S N -0.132 115.654 115.700 0.143 0.000 3.797 395 S HA -0.217 4.250 4.470 -0.004 0.000 0.374 395 S C -0.049 174.644 174.600 0.154 0.000 0.970 395 S CA 0.556 58.786 58.200 0.051 0.000 1.177 395 S CB -1.802 61.387 63.200 -0.019 0.000 0.891 395 S HN 0.608 nan 8.310 nan 0.000 0.491 396 S N 1.302 117.097 115.700 0.160 0.000 2.439 396 S HA 0.408 4.876 4.470 -0.004 0.000 0.282 396 S C 1.376 175.958 174.600 -0.030 0.000 1.170 396 S CA -0.536 57.735 58.200 0.117 0.000 1.054 396 S CB 0.442 63.804 63.200 0.269 0.000 0.956 396 S HN 0.565 nan 8.310 nan 0.000 0.490 397 N N 4.326 122.916 118.700 -0.183 0.000 2.104 397 N HA -0.117 4.621 4.740 -0.004 0.000 0.190 397 N C 1.765 177.052 175.510 -0.371 0.000 1.024 397 N CA 1.098 53.829 53.050 -0.531 0.000 0.853 397 N CB -0.632 37.154 38.487 -1.168 0.000 1.008 397 N HN 0.480 nan 8.380 nan 0.000 0.424 398 V N 1.129 120.902 119.914 -0.235 0.000 2.261 398 V HA -0.177 3.941 4.120 -0.004 0.000 0.246 398 V C 2.512 178.444 176.094 -0.269 0.000 1.047 398 V CA 2.121 64.327 62.300 -0.157 0.000 1.015 398 V CB -1.327 30.479 31.823 -0.029 0.000 0.642 398 V HN 0.353 nan 8.190 nan 0.000 0.446 399 G N -0.112 108.385 108.800 -0.506 0.000 2.491 399 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.218 399 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.218 399 G C 1.495 176.263 174.900 -0.221 0.000 1.180 399 G CA 1.456 46.009 45.100 -0.912 0.000 0.774 399 G HN 0.352 nan 8.290 nan 0.000 0.562 400 M N 0.863 120.409 119.600 -0.090 0.000 2.159 400 M HA -0.029 4.449 4.480 -0.004 0.000 0.263 400 M C 2.635 178.903 176.300 -0.054 0.000 1.063 400 M CA 1.487 56.771 55.300 -0.026 0.000 1.110 400 M CB -1.862 30.767 32.600 0.048 0.000 1.374 400 M HN 0.170 nan 8.290 nan 0.000 0.411 401 T N 1.349 115.901 114.554 -0.004 0.000 2.777 401 T HA -0.029 4.319 4.350 -0.004 0.000 0.266 401 T C 2.082 176.770 174.700 -0.020 0.000 1.040 401 T CA 1.000 63.121 62.100 0.036 0.000 1.141 401 T CB -0.298 68.633 68.868 0.105 0.000 0.868 401 T HN 0.312 nan 8.240 nan 0.000 0.444 402 L N 0.277 121.484 121.223 -0.026 0.000 2.201 402 L HA 0.022 4.360 4.340 -0.004 0.000 0.212 402 L C 2.327 179.155 176.870 -0.069 0.000 1.105 402 L CA 0.704 55.551 54.840 0.012 0.000 0.775 402 L CB -0.549 41.576 42.059 0.110 0.000 0.913 402 L HN 0.242 nan 8.230 nan 0.000 0.440 403 L N -0.609 120.526 121.223 -0.147 0.000 2.027 403 L HA -0.185 4.153 4.340 -0.004 0.000 0.206 403 L C 2.781 179.529 176.870 -0.203 0.000 1.074 403 L CA 1.060 55.747 54.840 -0.255 0.000 0.745 403 L CB -0.537 41.376 42.059 -0.243 0.000 0.898 403 L HN 0.245 nan 8.230 nan 0.000 0.433 404 E N 0.058 120.129 120.200 -0.216 0.000 2.118 404 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 404 E C 2.100 178.656 176.600 -0.073 0.000 0.992 404 E CA 1.301 57.573 56.400 -0.215 0.000 0.804 404 E CB 0.058 29.605 29.700 -0.255 0.000 0.741 404 E HN 0.453 nan 8.360 nan 0.000 0.458 405 Q N 0.330 120.102 119.800 -0.047 0.000 2.167 405 Q HA -0.097 4.241 4.340 -0.004 0.000 0.202 405 Q C 2.122 178.115 176.000 -0.011 0.000 0.970 405 Q CA 0.975 56.774 55.803 -0.007 0.000 0.855 405 Q CB -0.168 28.576 28.738 0.011 0.000 0.911 405 Q HN 0.336 nan 8.270 nan 0.000 0.438 406 K N 0.205 120.577 120.400 -0.047 0.000 2.057 406 K HA -0.038 4.280 4.320 -0.004 0.000 0.206 406 K C 2.072 178.664 176.600 -0.013 0.000 1.050 406 K CA 1.018 57.278 56.287 -0.045 0.000 0.935 406 K CB -0.130 32.306 32.500 -0.107 0.000 0.715 406 K HN 0.161 nan 8.250 nan 0.000 0.439 407 M N 0.300 119.895 119.600 -0.009 0.000 2.288 407 M HA -0.016 4.462 4.480 -0.004 0.000 0.266 407 M C 0.265 176.616 176.300 0.085 0.000 1.072 407 M CA 1.413 56.743 55.300 0.051 0.000 1.132 407 M CB 0.207 32.845 32.600 0.063 0.000 1.386 407 M HN 0.253 nan 8.290 nan 0.000 0.432 408 G N 0.659 109.503 108.800 0.073 0.000 2.712 408 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.686 408 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.686 408 G C -0.522 174.464 174.900 0.144 0.000 1.321 408 G CA -0.262 44.891 45.100 0.088 0.000 0.813 408 G HN 0.421 nan 8.290 nan 0.000 0.599 409 D N 0.373 120.849 120.400 0.126 0.000 2.117 409 D HA 0.008 4.646 4.640 -0.004 0.000 0.198 409 D C 2.798 179.181 176.300 0.139 0.000 0.982 409 D CA 2.218 56.311 54.000 0.154 0.000 0.828 409 D CB -0.524 40.336 40.800 0.100 0.000 0.967 409 D HN 0.923 nan 8.370 nan 0.000 0.464 410 A N 0.540 123.414 122.820 0.089 0.000 1.883 410 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 410 A C 2.365 179.982 177.584 0.056 0.000 1.186 410 A CA 2.354 54.421 52.037 0.050 0.000 0.624 410 A CB -0.962 18.054 19.000 0.027 0.000 0.822 410 A HN 0.264 nan 8.150 nan 0.000 0.444 411 T N -1.602 113.014 114.554 0.103 0.000 2.777 411 T HA -0.173 4.175 4.350 -0.004 0.000 0.266 411 T C 1.658 176.529 174.700 0.285 0.000 1.040 411 T CA 1.001 63.169 62.100 0.114 0.000 1.141 411 T CB -0.410 68.554 68.868 0.160 0.000 0.868 411 T HN 0.699 nan 8.240 nan 0.000 0.444 412 W N 1.546 122.926 121.300 0.134 0.000 2.358 412 W HA -0.111 4.549 4.660 -0.001 0.000 0.303 412 W C 1.827 178.431 176.519 0.142 0.000 1.208 412 W CA 0.468 57.921 57.345 0.180 0.000 1.274 412 W CB -0.353 29.165 29.460 0.098 0.000 1.138 412 W HN 0.194 nan 8.180 nan 0.000 0.515 413 L N 0.946 122.140 121.223 -0.050 0.000 2.012 413 L HA -0.295 4.042 4.340 -0.004 0.000 0.210 413 L C 2.252 179.023 176.870 -0.165 0.000 1.073 413 L CA 2.373 57.086 54.840 -0.211 0.000 0.748 413 L CB -0.940 41.060 42.059 -0.098 0.000 0.891 413 L HN -0.036 nan 8.230 nan 0.000 0.431 414 D N -1.629 118.710 120.400 -0.101 0.000 2.133 414 D HA -0.274 4.364 4.640 -0.004 0.000 0.195 414 D C 1.991 178.193 176.300 -0.164 0.000 0.997 414 D CA 1.558 55.465 54.000 -0.155 0.000 0.840 414 D CB -0.059 40.610 40.800 -0.218 0.000 0.947 414 D HN 0.270 nan 8.370 nan 0.000 0.452 415 Y N 0.296 120.586 120.300 -0.015 0.000 2.181 415 Y HA -0.085 4.463 4.550 -0.003 0.000 0.288 415 Y C 2.237 178.158 175.900 0.035 0.000 1.146 415 Y CA 0.875 58.998 58.100 0.040 0.000 1.164 415 Y CB -0.519 38.114 38.460 0.289 0.000 0.982 415 Y HN 0.063 nan 8.280 nan 0.000 0.515 416 L N -0.193 120.991 121.223 -0.065 0.000 2.127 416 L HA -0.273 4.065 4.340 -0.004 0.000 0.211 416 L C 1.998 178.951 176.870 0.138 0.000 1.089 416 L CA 1.191 56.015 54.840 -0.028 0.000 0.757 416 L CB -0.525 41.268 42.059 -0.443 0.000 0.899 416 L HN 0.294 nan 8.230 nan 0.000 0.434 417 N N 0.182 118.886 118.700 0.007 0.000 2.216 417 N HA -0.112 4.626 4.740 -0.004 0.000 0.183 417 N C 1.926 177.421 175.510 -0.024 0.000 1.017 417 N CA 1.015 54.059 53.050 -0.010 0.000 0.861 417 N CB -0.137 38.316 38.487 -0.056 0.000 0.986 417 N HN 0.361 nan 8.380 nan 0.000 0.428 418 R N -0.245 120.222 120.500 -0.054 0.000 2.115 418 R HA 0.012 4.350 4.340 -0.004 0.000 0.230 418 R C 1.047 177.203 176.300 -0.239 0.000 1.111 418 R CA 0.814 56.816 56.100 -0.163 0.000 0.976 418 R CB -0.183 29.987 30.300 -0.216 0.000 0.870 418 R HN 0.162 nan 8.270 nan 0.000 0.445 419 F N 0.934 120.898 119.950 0.024 0.000 2.773 419 F HA 0.152 4.677 4.527 -0.004 0.000 0.304 419 F C 0.485 176.081 175.800 -0.341 0.000 1.129 419 F CA 0.172 58.111 58.000 -0.102 0.000 1.378 419 F CB 0.065 39.086 39.000 0.034 0.000 1.095 419 F HN -0.152 nan 8.300 nan 0.000 0.565 420 K N -0.607 119.756 120.400 -0.063 0.000 3.129 420 K HA -0.236 4.082 4.320 -0.004 0.000 0.273 420 K C -0.410 176.076 176.600 -0.189 0.000 1.123 420 K CA 0.159 56.373 56.287 -0.122 0.000 0.800 420 K CB -2.255 30.163 32.500 -0.137 0.000 1.238 420 K HN 0.170 nan 8.250 nan 0.000 0.492 421 F N 0.857 120.794 119.950 -0.023 0.000 2.459 421 F HA 0.269 4.794 4.527 -0.005 0.000 0.346 421 F C 1.898 177.655 175.800 -0.071 0.000 1.128 421 F CA 1.573 59.532 58.000 -0.068 0.000 1.268 421 F CB 0.993 39.926 39.000 -0.111 0.000 1.161 421 F HN 0.288 nan 8.300 nan 0.000 0.583 422 G N 0.990 109.870 108.800 0.133 0.000 2.225 422 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.254 422 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.254 422 G C -0.439 174.474 174.900 0.022 0.000 0.988 422 G CA 0.046 45.176 45.100 0.050 0.000 0.625 422 G HN 0.615 nan 8.290 nan 0.000 0.527 423 V N 3.466 123.382 119.914 0.005 0.000 2.417 423 V HA 0.565 4.683 4.120 -0.004 0.000 0.291 423 V C -1.626 174.461 176.094 -0.012 0.000 1.024 423 V CA -1.566 60.730 62.300 -0.007 0.000 0.861 423 V CB 2.026 33.836 31.823 -0.022 0.000 0.985 423 V HN 0.199 nan 8.190 nan 0.000 0.436 424 P HA 0.124 nan 4.420 nan 0.000 0.272 424 P C 0.925 178.238 177.300 0.021 0.000 1.230 424 P CA -0.028 63.095 63.100 0.038 0.000 0.788 424 P CB 0.794 32.546 31.700 0.087 0.000 0.949 425 T N -1.189 113.369 114.554 0.006 0.000 2.904 425 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 425 T C 0.733 175.502 174.700 0.116 0.000 1.059 425 T CA 0.132 62.238 62.100 0.010 0.000 1.137 425 T CB -0.582 68.235 68.868 -0.085 0.000 0.879 425 T HN 0.368 nan 8.240 nan 0.000 0.467 426 R N 0.761 121.373 120.500 0.186 0.000 3.416 426 R HA -0.154 4.183 4.340 -0.004 0.000 0.263 426 R C 0.521 177.000 176.300 0.298 0.000 1.053 426 R CA 0.783 57.015 56.100 0.220 0.000 0.705 426 R CB -3.256 27.122 30.300 0.129 0.000 1.124 426 R HN 0.735 nan 8.270 nan 0.000 0.444 427 F N -2.144 117.841 119.950 0.058 0.000 2.604 427 F HA 0.320 4.845 4.527 -0.005 0.000 0.298 427 F C 1.388 177.329 175.800 0.235 0.000 1.131 427 F CA 0.537 58.602 58.000 0.108 0.000 1.457 427 F CB -0.038 39.022 39.000 0.101 0.000 1.095 427 F HN 0.256 nan 8.300 nan 0.000 0.574 428 G N 0.476 109.254 108.800 -0.036 0.000 3.675 428 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.206 428 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.206 428 G C -0.067 174.756 174.900 -0.128 0.000 1.086 428 G CA -0.194 44.910 45.100 0.007 0.000 0.894 428 G HN 0.276 nan 8.290 nan 0.000 0.412 429 L N 3.171 124.038 121.223 -0.594 0.000 2.439 429 L HA 0.457 4.795 4.340 -0.004 0.000 0.269 429 L C 1.436 178.280 176.870 -0.043 0.000 1.179 429 L CA 0.138 54.711 54.840 -0.445 0.000 0.828 429 L CB 0.913 42.402 42.059 -0.950 0.000 1.106 429 L HN 0.455 nan 8.230 nan 0.000 0.467 430 T N -1.773 112.830 114.554 0.081 0.000 2.899 430 T HA 0.140 4.488 4.350 -0.004 0.000 0.295 430 T C 0.345 175.206 174.700 0.269 0.000 1.033 430 T CA -0.525 61.670 62.100 0.158 0.000 1.084 430 T CB 1.039 69.980 68.868 0.122 0.000 0.979 430 T HN 0.741 nan 8.240 nan 0.000 0.532 431 D N -0.175 120.363 120.400 0.229 0.000 2.716 431 D HA -0.184 4.454 4.640 -0.004 0.000 0.239 431 D C -0.096 176.410 176.300 0.343 0.000 1.125 431 D CA 0.782 54.928 54.000 0.243 0.000 0.681 431 D CB -1.037 39.884 40.800 0.202 0.000 1.070 431 D HN 0.853 nan 8.370 nan 0.000 0.432 432 E N 0.208 120.640 120.200 0.387 0.000 2.313 432 E HA 0.167 4.515 4.350 -0.004 0.000 0.276 432 E C 0.126 176.974 176.600 0.414 0.000 1.031 432 E CA -0.586 56.089 56.400 0.459 0.000 0.857 432 E CB 0.451 30.423 29.700 0.453 0.000 1.040 432 E HN 0.121 nan 8.360 nan 0.000 0.408 433 Y N 1.172 121.531 120.300 0.097 0.000 2.258 433 Y HA 0.216 4.765 4.550 -0.002 0.000 0.345 433 Y C 1.043 176.972 175.900 0.048 0.000 1.303 433 Y CA -0.136 57.994 58.100 0.050 0.000 1.537 433 Y CB 0.875 39.349 38.460 0.024 0.000 1.383 433 Y HN 0.660 nan 8.280 nan 0.000 0.606 434 A N -0.168 122.748 122.820 0.160 0.000 2.390 434 A HA 0.491 4.809 4.320 -0.004 0.000 0.225 434 A C 1.124 178.748 177.584 0.068 0.000 1.232 434 A CA 0.452 52.540 52.037 0.084 0.000 0.964 434 A CB -0.703 18.319 19.000 0.036 0.000 1.064 434 A HN 1.238 nan 8.150 nan 0.000 0.525 435 G N -0.641 108.208 108.800 0.081 0.000 2.806 435 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.236 435 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.236 435 G C -0.331 174.575 174.900 0.011 0.000 1.387 435 G CA 0.274 45.401 45.100 0.045 0.000 0.884 435 G HN 1.005 nan 8.290 nan 0.000 0.560 436 Q N -1.303 118.488 119.800 -0.014 0.000 2.289 436 Q HA 0.648 4.985 4.340 -0.004 0.000 0.270 436 Q C 0.098 176.066 176.000 -0.053 0.000 1.038 436 Q CA -0.838 54.947 55.803 -0.030 0.000 0.812 436 Q CB 1.462 30.178 28.738 -0.038 0.000 1.300 436 Q HN 0.716 nan 8.270 nan 0.000 0.427 437 L N 4.689 125.882 121.223 -0.049 0.000 2.482 437 L HA 0.326 4.664 4.340 -0.004 0.000 0.273 437 L C -1.794 175.022 176.870 -0.089 0.000 1.228 437 L CA -1.518 53.272 54.840 -0.084 0.000 0.827 437 L CB 0.080 42.097 42.059 -0.071 0.000 1.099 437 L HN 0.584 nan 8.230 nan 0.000 0.494 438 P HA 0.083 nan 4.420 nan 0.000 0.271 438 P C -0.757 176.509 177.300 -0.056 0.000 1.216 438 P CA -0.422 62.629 63.100 -0.081 0.000 0.776 438 P CB 0.733 32.384 31.700 -0.081 0.000 0.881 439 A N 2.662 125.457 122.820 -0.041 0.000 2.561 439 A HA -0.070 4.248 4.320 -0.004 0.000 0.234 439 A C 0.453 178.025 177.584 -0.021 0.000 1.055 439 A CA 0.160 52.179 52.037 -0.030 0.000 0.756 439 A CB -0.680 18.306 19.000 -0.024 0.000 0.986 439 A HN 0.566 nan 8.150 nan 0.000 0.505 440 D N 0.926 121.316 120.400 -0.017 0.000 2.498 440 D HA 0.352 4.990 4.640 -0.004 0.000 0.229 440 D C -0.231 176.070 176.300 0.001 0.000 1.188 440 D CA 0.441 54.435 54.000 -0.009 0.000 1.028 440 D CB -0.504 40.289 40.800 -0.011 0.000 1.087 440 D HN 0.702 nan 8.370 nan 0.000 0.510 441 N N 0.410 119.115 118.700 0.008 0.000 2.446 441 N HA 0.130 4.867 4.740 -0.004 0.000 0.272 441 N C 0.850 176.377 175.510 0.030 0.000 1.127 441 N CA -0.971 52.089 53.050 0.017 0.000 0.896 441 N CB 0.886 39.381 38.487 0.013 0.000 1.658 441 N HN 0.061 nan 8.380 nan 0.000 0.483 442 I N -1.189 119.403 120.570 0.037 0.000 2.423 442 I HA -0.167 4.001 4.170 -0.004 0.000 0.254 442 I C 0.687 176.839 176.117 0.058 0.000 1.151 442 I CA 0.898 62.229 61.300 0.051 0.000 1.421 442 I CB -0.223 37.807 38.000 0.049 0.000 1.079 442 I HN 0.382 nan 8.210 nan 0.000 0.431 443 V N 2.270 122.214 119.914 0.051 0.000 2.307 443 V HA -0.252 3.865 4.120 -0.004 0.000 0.245 443 V C 2.197 178.322 176.094 0.051 0.000 1.045 443 V CA 2.700 65.036 62.300 0.060 0.000 1.024 443 V CB -1.151 30.706 31.823 0.057 0.000 0.651 443 V HN 0.525 nan 8.190 nan 0.000 0.449 444 N N -0.197 118.522 118.700 0.032 0.000 2.250 444 N HA 0.003 4.741 4.740 -0.004 0.000 0.181 444 N C 1.811 177.327 175.510 0.010 0.000 1.017 444 N CA 1.008 54.062 53.050 0.007 0.000 0.866 444 N CB -0.133 38.351 38.487 -0.006 0.000 0.985 444 N HN 0.382 nan 8.380 nan 0.000 0.429 445 I N 1.168 121.767 120.570 0.047 0.000 2.208 445 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 445 I C 2.437 178.663 176.117 0.182 0.000 1.097 445 I CA 0.921 62.292 61.300 0.118 0.000 1.363 445 I CB -0.336 37.740 38.000 0.125 0.000 1.051 445 I HN 0.165 nan 8.210 nan 0.000 0.413 446 A N 0.065 122.952 122.820 0.111 0.000 1.902 446 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 446 A C 2.282 179.882 177.584 0.026 0.000 1.181 446 A CA 1.534 53.628 52.037 0.094 0.000 0.623 446 A CB -0.593 18.471 19.000 0.107 0.000 0.818 446 A HN 0.475 nan 8.150 nan 0.000 0.443 447 Q N 0.075 119.828 119.800 -0.078 0.000 2.119 447 Q HA -0.142 4.196 4.340 -0.004 0.000 0.201 447 Q C 2.415 177.972 176.000 -0.738 0.000 0.972 447 Q CA 1.735 57.245 55.803 -0.488 0.000 0.847 447 Q CB -0.269 28.313 28.738 -0.259 0.000 0.903 447 Q HN 0.871 nan 8.270 nan 0.000 0.433 448 S N 0.516 116.072 115.700 -0.239 0.000 2.419 448 S HA -0.175 4.293 4.470 -0.004 0.000 0.233 448 S C 2.069 176.683 174.600 0.024 0.000 1.016 448 S CA 1.236 59.373 58.200 -0.106 0.000 0.974 448 S CB -0.477 62.746 63.200 0.040 0.000 0.786 448 S HN 0.436 nan 8.310 nan 0.000 0.492 449 S N 2.504 118.222 115.700 0.030 0.000 2.402 449 S HA -0.162 4.306 4.470 -0.004 0.000 0.233 449 S C 1.303 175.905 174.600 0.004 0.000 1.030 449 S CA 1.202 59.331 58.200 -0.118 0.000 1.003 449 S CB -1.144 61.920 63.200 -0.228 0.000 0.813 449 S HN 0.918 nan 8.310 nan 0.000 0.477 450 F N -0.569 119.374 119.950 -0.012 0.000 2.708 450 F HA 0.749 5.274 4.527 -0.002 0.000 0.300 450 F C 1.055 176.848 175.800 -0.011 0.000 1.118 450 F CA -0.695 57.296 58.000 -0.016 0.000 1.307 450 F CB -0.072 38.917 39.000 -0.019 0.000 0.986 450 F HN 0.244 nan 8.300 nan 0.000 0.522 451 G N 0.938 109.629 108.800 -0.182 0.000 2.212 451 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.255 451 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.255 451 G C -0.487 174.295 174.900 -0.195 0.000 1.062 451 G CA -0.188 44.821 45.100 -0.152 0.000 0.815 451 G HN 0.459 nan 8.290 nan 0.000 0.497 452 Q N -1.240 118.342 119.800 -0.364 0.000 2.389 452 Q HA 0.620 4.958 4.340 -0.004 0.000 0.277 452 Q C 0.839 176.722 176.000 -0.195 0.000 1.082 452 Q CA -0.132 55.525 55.803 -0.245 0.000 0.810 452 Q CB 1.604 30.175 28.738 -0.277 0.000 1.374 452 Q HN 1.536 nan 8.270 nan 0.000 0.422 453 G N 1.267 110.046 108.800 -0.034 0.000 2.155 453 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.257 453 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.257 453 G C -0.104 174.745 174.900 -0.085 0.000 0.983 453 G CA 0.705 45.784 45.100 -0.036 0.000 0.676 453 G HN 0.533 nan 8.290 nan 0.000 0.528 454 I N 0.805 121.304 120.570 -0.118 0.000 2.686 454 I HA 0.663 4.831 4.170 -0.004 0.000 0.295 454 I C 0.039 176.061 176.117 -0.158 0.000 1.114 454 I CA -0.391 60.813 61.300 -0.159 0.000 1.038 454 I CB 2.042 39.894 38.000 -0.248 0.000 1.238 454 I HN 0.344 nan 8.210 nan 0.000 0.420 455 S N 6.880 122.498 115.700 -0.138 0.000 2.537 455 S HA 0.889 5.356 4.470 -0.004 0.000 0.301 455 S C -0.668 173.835 174.600 -0.163 0.000 1.092 455 S CA -0.469 57.641 58.200 -0.150 0.000 1.048 455 S CB 1.819 64.978 63.200 -0.068 0.000 1.053 455 S HN 0.808 nan 8.310 nan 0.000 0.501 456 V N -0.847 118.892 119.914 -0.291 0.000 3.130 456 V HA 0.921 5.038 4.120 -0.004 0.000 0.310 456 V C -0.083 175.913 176.094 -0.163 0.000 1.158 456 V CA -0.497 61.680 62.300 -0.204 0.000 1.029 456 V CB 1.235 32.915 31.823 -0.239 0.000 1.057 456 V HN 1.205 nan 8.190 nan 0.000 0.436 457 T N -0.825 113.745 114.554 0.026 0.000 2.943 457 T HA 0.437 4.785 4.350 -0.004 0.000 0.284 457 T C 0.693 175.517 174.700 0.207 0.000 1.015 457 T CA -0.228 61.965 62.100 0.155 0.000 1.042 457 T CB 1.706 70.636 68.868 0.102 0.000 1.055 457 T HN 0.794 nan 8.240 nan 0.000 0.500 458 Q N 0.453 120.455 119.800 0.337 0.000 2.124 458 Q HA -0.097 4.241 4.340 -0.004 0.000 0.202 458 Q C 2.431 178.514 176.000 0.137 0.000 0.977 458 Q CA 1.932 57.954 55.803 0.366 0.000 0.850 458 Q CB -0.510 28.444 28.738 0.361 0.000 0.901 458 Q HN 1.007 nan 8.270 nan 0.000 0.429 459 T N -1.745 112.806 114.554 -0.005 0.000 2.962 459 T HA -0.149 4.199 4.350 -0.004 0.000 0.270 459 T C 1.690 176.279 174.700 -0.185 0.000 1.088 459 T CA 0.954 62.941 62.100 -0.188 0.000 1.127 459 T CB -0.030 68.515 68.868 -0.538 0.000 0.883 459 T HN 0.230 nan 8.240 nan 0.000 0.493 460 Q N -0.314 119.399 119.800 -0.145 0.000 2.083 460 Q HA 0.065 4.403 4.340 -0.004 0.000 0.198 460 Q C 2.369 178.172 176.000 -0.327 0.000 0.969 460 Q CA 1.048 56.704 55.803 -0.246 0.000 0.838 460 Q CB -0.177 28.454 28.738 -0.178 0.000 0.900 460 Q HN 0.383 nan 8.270 nan 0.000 0.436 461 M N 0.237 119.695 119.600 -0.237 0.000 2.067 461 M HA -0.157 4.320 4.480 -0.004 0.000 0.260 461 M C 2.237 178.111 176.300 -0.710 0.000 1.069 461 M CA 1.522 56.496 55.300 -0.543 0.000 1.117 461 M CB -0.936 31.344 32.600 -0.534 0.000 1.334 461 M HN 0.246 nan 8.290 nan 0.000 0.407 462 I N -0.423 119.986 120.570 -0.268 0.000 2.113 462 I HA -0.388 3.780 4.170 -0.004 0.000 0.242 462 I C 2.771 178.874 176.117 -0.023 0.000 1.064 462 I CA 1.633 62.937 61.300 0.007 0.000 1.320 462 I CB -0.515 37.538 38.000 0.089 0.000 1.028 462 I HN 0.350 nan 8.210 nan 0.000 0.406 463 R N 1.163 121.594 120.500 -0.114 0.000 2.097 463 R HA -0.245 4.093 4.340 -0.004 0.000 0.236 463 R C 2.377 178.636 176.300 -0.069 0.000 1.135 463 R CA 2.120 58.166 56.100 -0.090 0.000 0.934 463 R CB -0.445 29.765 30.300 -0.150 0.000 0.846 463 R HN 0.371 nan 8.270 nan 0.000 0.431 464 A N 0.270 122.969 122.820 -0.202 0.000 1.940 464 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 464 A C 1.991 179.578 177.584 0.004 0.000 1.176 464 A CA 1.359 53.328 52.037 -0.114 0.000 0.631 464 A CB -0.735 18.038 19.000 -0.380 0.000 0.814 464 A HN 0.429 nan 8.150 nan 0.000 0.446 465 F N 1.246 121.170 119.950 -0.043 0.000 2.216 465 F HA -0.160 4.365 4.527 -0.002 0.000 0.300 465 F C 2.916 178.732 175.800 0.027 0.000 1.085 465 F CA 1.478 59.464 58.000 -0.024 0.000 1.326 465 F CB -1.360 37.604 39.000 -0.060 0.000 1.027 465 F HN 0.434 nan 8.300 nan 0.000 0.497 466 T N -2.200 112.483 114.554 0.214 0.000 2.833 466 T HA -0.110 4.238 4.350 -0.004 0.000 0.269 466 T C 2.175 176.957 174.700 0.136 0.000 1.054 466 T CA 1.016 63.204 62.100 0.147 0.000 1.135 466 T CB -0.769 68.162 68.868 0.104 0.000 0.869 466 T HN 0.166 nan 8.240 nan 0.000 0.466 467 A N 1.678 124.602 122.820 0.172 0.000 1.969 467 A HA 0.119 4.437 4.320 -0.004 0.000 0.218 467 A C 2.346 180.035 177.584 0.175 0.000 1.169 467 A CA 1.201 53.346 52.037 0.179 0.000 0.635 467 A CB -0.580 18.581 19.000 0.269 0.000 0.810 467 A HN 0.513 nan 8.150 nan 0.000 0.445 468 I N -0.333 120.357 120.570 0.199 0.000 2.353 468 I HA -0.112 4.056 4.170 -0.004 0.000 0.248 468 I C 2.693 178.869 176.117 0.099 0.000 1.119 468 I CA 1.314 62.706 61.300 0.154 0.000 1.417 468 I CB -1.550 36.554 38.000 0.173 0.000 1.078 468 I HN 0.336 nan 8.210 nan 0.000 0.421 469 A N 0.380 123.258 122.820 0.095 0.000 2.123 469 A HA -0.074 4.244 4.320 -0.004 0.000 0.214 469 A C 1.311 178.920 177.584 0.042 0.000 1.152 469 A CA 0.847 52.918 52.037 0.057 0.000 0.728 469 A CB -0.596 18.435 19.000 0.052 0.000 0.814 469 A HN 0.451 nan 8.150 nan 0.000 0.464 470 N N 0.460 119.192 118.700 0.054 0.000 2.757 470 N HA 0.209 4.947 4.740 -0.004 0.000 0.296 470 N C -1.118 174.415 175.510 0.039 0.000 1.874 470 N CA -0.251 52.822 53.050 0.038 0.000 0.885 470 N CB -0.033 38.477 38.487 0.039 0.000 1.242 470 N HN 0.077 nan 8.380 nan 0.000 0.488 471 D N 1.425 121.847 120.400 0.035 0.000 2.737 471 D HA -0.182 4.456 4.640 -0.004 0.000 0.233 471 D C 0.959 177.282 176.300 0.037 0.000 1.155 471 D CA 1.758 55.777 54.000 0.031 0.000 0.667 471 D CB -1.324 39.488 40.800 0.020 0.000 1.060 471 D HN 0.842 nan 8.370 nan 0.000 0.427 472 G N -1.957 106.876 108.800 0.056 0.000 2.153 472 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.252 472 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.252 472 G C 0.325 175.250 174.900 0.042 0.000 0.994 472 G CA 0.354 45.491 45.100 0.061 0.000 0.698 472 G HN 0.648 nan 8.290 nan 0.000 0.521 473 V N 0.894 120.834 119.914 0.043 0.000 2.370 473 V HA 0.646 4.763 4.120 -0.004 0.000 0.283 473 V C 0.549 176.668 176.094 0.042 0.000 1.023 473 V CA -0.518 61.798 62.300 0.028 0.000 0.857 473 V CB 1.782 33.617 31.823 0.020 0.000 0.985 473 V HN 0.408 nan 8.190 nan 0.000 0.443 474 M N 5.824 125.441 119.600 0.029 0.000 2.188 474 M HA 0.571 5.049 4.480 -0.004 0.000 0.357 474 M C -1.269 175.048 176.300 0.028 0.000 1.204 474 M CA -0.201 55.123 55.300 0.041 0.000 1.095 474 M CB 0.818 33.432 32.600 0.023 0.000 1.604 474 M HN 0.542 nan 8.290 nan 0.000 0.464 475 L N 2.969 124.215 121.223 0.039 0.000 2.342 475 L HA 0.475 4.813 4.340 -0.004 0.000 0.271 475 L C -0.411 176.483 176.870 0.041 0.000 1.008 475 L CA -0.980 53.883 54.840 0.038 0.000 0.818 475 L CB 1.968 44.054 42.059 0.045 0.000 1.296 475 L HN 0.572 nan 8.230 nan 0.000 0.427 476 E N 3.658 123.886 120.200 0.047 0.000 2.366 476 E HA 0.162 4.510 4.350 -0.004 0.000 0.266 476 E C -2.371 174.294 176.600 0.109 0.000 1.015 476 E CA -1.320 55.122 56.400 0.069 0.000 0.906 476 E CB 0.721 30.468 29.700 0.079 0.000 0.979 476 E HN 0.134 nan 8.360 nan 0.000 0.443 477 P HA 0.027 nan 4.420 nan 0.000 0.266 477 P C -1.098 176.409 177.300 0.345 0.000 1.195 477 P CA 0.386 63.608 63.100 0.202 0.000 0.768 477 P CB 0.545 32.310 31.700 0.108 0.000 0.838 478 K N 1.947 122.534 120.400 0.311 0.000 2.422 478 K HA 0.412 4.730 4.320 -0.004 0.000 0.251 478 K C -0.115 176.669 176.600 0.307 0.000 0.933 478 K CA -0.390 56.043 56.287 0.243 0.000 0.798 478 K CB 1.541 34.101 32.500 0.101 0.000 1.238 478 K HN 0.414 nan 8.250 nan 0.000 0.428 479 F N -0.172 119.801 119.950 0.038 0.000 2.819 479 F HA 0.438 4.963 4.527 -0.004 0.000 0.325 479 F C 0.084 175.886 175.800 0.002 0.000 1.041 479 F CA -0.448 57.559 58.000 0.012 0.000 1.184 479 F CB 0.245 39.210 39.000 -0.059 0.000 1.019 479 F HN 0.141 nan 8.300 nan 0.000 0.590 480 I N 1.720 121.872 120.570 -0.697 0.000 2.325 480 I HA 0.206 4.374 4.170 -0.004 0.000 0.291 480 I C 1.280 177.292 176.117 -0.176 0.000 1.019 480 I CA -0.255 60.776 61.300 -0.448 0.000 1.302 480 I CB 1.638 39.289 38.000 -0.581 0.000 1.401 480 I HN 0.278 nan 8.210 nan 0.000 0.485 481 S N 4.924 120.596 115.700 -0.047 0.000 2.441 481 S HA 0.386 4.853 4.470 -0.004 0.000 0.224 481 S C 0.486 175.083 174.600 -0.004 0.000 1.043 481 S CA 0.579 58.779 58.200 -0.001 0.000 0.948 481 S CB 0.298 63.531 63.200 0.055 0.000 0.810 481 S HN 0.795 nan 8.310 nan 0.000 0.504 482 A N 0.031 122.876 122.820 0.042 0.000 2.608 482 A HA 0.663 4.981 4.320 -0.004 0.000 0.292 482 A C -1.776 175.890 177.584 0.136 0.000 1.066 482 A CA -0.720 51.343 52.037 0.043 0.000 0.676 482 A CB 0.741 19.710 19.000 -0.052 0.000 1.277 482 A HN 0.323 nan 8.150 nan 0.000 0.413 483 I N 1.739 122.374 120.570 0.108 0.000 2.411 483 I HA 0.296 4.464 4.170 -0.004 0.000 0.284 483 I C -1.171 175.066 176.117 0.199 0.000 1.012 483 I CA -0.471 60.914 61.300 0.142 0.000 1.119 483 I CB 1.525 39.558 38.000 0.055 0.000 1.261 483 I HN 0.667 nan 8.210 nan 0.000 0.448 484 Y N 6.418 126.807 120.300 0.148 0.000 2.385 484 Y HA 0.345 4.893 4.550 -0.004 0.000 0.341 484 Y C -0.228 175.722 175.900 0.083 0.000 0.965 484 Y CA -1.039 57.131 58.100 0.115 0.000 1.180 484 Y CB 0.653 39.239 38.460 0.211 0.000 1.139 484 Y HN 0.473 nan 8.280 nan 0.000 0.502 485 D N 9.108 129.320 120.400 -0.313 0.000 2.325 485 D HA 0.185 4.823 4.640 -0.004 0.000 0.251 485 D C -1.827 173.989 176.300 -0.807 0.000 1.196 485 D CA -2.340 51.409 54.000 -0.417 0.000 0.866 485 D CB 1.847 42.543 40.800 -0.174 0.000 1.101 485 D HN 0.375 nan 8.370 nan 0.000 0.476 486 P HA -0.082 nan 4.420 nan 0.000 0.222 486 P C 0.675 177.848 177.300 -0.210 0.000 1.153 486 P CA 0.828 63.611 63.100 -0.528 0.000 0.798 486 P CB 0.390 31.927 31.700 -0.272 0.000 0.796 487 N N 0.431 119.031 118.700 -0.166 0.000 2.223 487 N HA -0.127 4.611 4.740 -0.004 0.000 0.185 487 N C 0.622 176.102 175.510 -0.050 0.000 1.016 487 N CA 1.280 54.281 53.050 -0.082 0.000 0.863 487 N CB -0.212 38.234 38.487 -0.068 0.000 0.983 487 N HN 0.310 nan 8.380 nan 0.000 0.429 488 D N -0.666 119.702 120.400 -0.054 0.000 2.540 488 D HA 0.020 4.658 4.640 -0.004 0.000 0.229 488 D C -0.417 175.894 176.300 0.017 0.000 1.250 488 D CA -0.097 53.894 54.000 -0.014 0.000 0.817 488 D CB -0.292 40.501 40.800 -0.011 0.000 1.060 488 D HN -0.063 nan 8.370 nan 0.000 0.508 489 Q N 0.438 120.251 119.800 0.022 0.000 2.451 489 Q HA -0.171 4.167 4.340 -0.004 0.000 0.305 489 Q C -0.445 175.673 176.000 0.196 0.000 1.345 489 Q CA 1.223 57.133 55.803 0.178 0.000 0.854 489 Q CB -2.153 26.691 28.738 0.177 0.000 1.162 489 Q HN 0.677 nan 8.270 nan 0.000 0.440 490 T N -3.546 111.082 114.554 0.124 0.000 2.950 490 T HA 0.898 5.246 4.350 -0.004 0.000 0.288 490 T C -0.124 174.680 174.700 0.174 0.000 1.035 490 T CA -0.396 61.771 62.100 0.113 0.000 1.028 490 T CB 2.423 71.318 68.868 0.045 0.000 1.109 490 T HN 0.424 nan 8.240 nan 0.000 0.514 491 A N 1.162 124.054 122.820 0.120 0.000 2.515 491 A HA 0.829 5.147 4.320 -0.004 0.000 0.296 491 A C -0.733 176.879 177.584 0.047 0.000 1.094 491 A CA -1.237 50.868 52.037 0.113 0.000 0.718 491 A CB 1.432 20.476 19.000 0.073 0.000 1.307 491 A HN 0.835 nan 8.150 nan 0.000 0.408 492 R N 1.341 121.863 120.500 0.037 0.000 2.451 492 R HA 0.470 4.808 4.340 -0.004 0.000 0.307 492 R C -1.197 175.100 176.300 -0.006 0.000 0.965 492 R CA -0.553 55.552 56.100 0.009 0.000 0.865 492 R CB 2.144 32.447 30.300 0.005 0.000 1.174 492 R HN 0.684 nan 8.270 nan 0.000 0.455 493 K N 0.985 121.373 120.400 -0.020 0.000 2.208 493 K HA 0.402 4.720 4.320 -0.004 0.000 0.247 493 K C -0.219 176.362 176.600 -0.031 0.000 0.953 493 K CA -0.708 55.558 56.287 -0.034 0.000 0.837 493 K CB 2.181 34.654 32.500 -0.045 0.000 1.131 493 K HN 0.560 nan 8.250 nan 0.000 0.431 494 S N 1.581 117.261 115.700 -0.033 0.000 2.578 494 S HA 0.455 4.923 4.470 -0.004 0.000 0.301 494 S C -0.813 173.775 174.600 -0.020 0.000 1.091 494 S CA -0.642 57.539 58.200 -0.030 0.000 1.032 494 S CB 1.448 64.623 63.200 -0.043 0.000 1.064 494 S HN 0.592 nan 8.310 nan 0.000 0.508 495 Q N 0.920 120.711 119.800 -0.015 0.000 2.456 495 Q HA 0.374 4.712 4.340 -0.004 0.000 0.284 495 Q C -1.257 174.743 176.000 -0.000 0.000 1.061 495 Q CA -1.230 54.569 55.803 -0.007 0.000 0.799 495 Q CB 2.118 30.851 28.738 -0.008 0.000 1.445 495 Q HN 0.877 nan 8.270 nan 0.000 0.411 496 K N 0.530 120.933 120.400 0.006 0.000 2.611 496 K HA -0.110 4.208 4.320 -0.004 0.000 0.280 496 K C -0.570 176.037 176.600 0.013 0.000 0.964 496 K CA 0.634 56.930 56.287 0.014 0.000 1.029 496 K CB 0.548 33.056 32.500 0.014 0.000 0.862 496 K HN 0.604 nan 8.250 nan 0.000 0.501 497 E N 3.435 123.647 120.200 0.021 0.000 2.155 497 E HA 0.212 4.560 4.350 -0.004 0.000 0.264 497 E C -0.863 175.748 176.600 0.019 0.000 0.886 497 E CA -0.732 55.679 56.400 0.018 0.000 0.752 497 E CB 0.912 30.627 29.700 0.024 0.000 1.133 497 E HN 0.545 nan 8.360 nan 0.000 0.414 498 I N 5.506 126.082 120.570 0.011 0.000 2.452 498 I HA 0.000 4.168 4.170 -0.004 0.000 0.287 498 I C 1.269 177.388 176.117 0.003 0.000 1.079 498 I CA -0.085 61.220 61.300 0.007 0.000 1.387 498 I CB 1.046 39.047 38.000 0.003 0.000 1.404 498 I HN 0.529 nan 8.210 nan 0.000 0.522 499 V N 2.827 122.741 119.914 0.000 0.000 3.379 499 V HA 0.577 4.695 4.120 -0.004 0.000 0.249 499 V C 0.740 176.819 176.094 -0.025 0.000 1.184 499 V CA 0.464 62.758 62.300 -0.009 0.000 1.106 499 V CB 0.021 31.840 31.823 -0.007 0.000 0.826 499 V HN 0.767 nan 8.190 nan 0.000 0.465 500 G N 0.073 108.856 108.800 -0.028 0.000 2.646 500 G HA2 0.403 4.361 3.960 -0.004 0.000 0.291 500 G HA3 0.403 4.361 3.960 -0.004 0.000 0.291 500 G C -1.570 173.300 174.900 -0.049 0.000 1.445 500 G CA -0.333 44.737 45.100 -0.050 0.000 0.814 500 G HN 0.123 nan 8.290 nan 0.000 0.495 501 N N 1.133 119.793 118.700 -0.067 0.000 2.818 501 N HA 0.272 5.010 4.740 -0.004 0.000 0.301 501 N C -1.463 173.987 175.510 -0.099 0.000 1.821 501 N CA -1.801 51.214 53.050 -0.058 0.000 0.930 501 N CB 1.586 40.053 38.487 -0.035 0.000 1.263 501 N HN 0.207 nan 8.380 nan 0.000 0.487 502 P HA -0.052 nan 4.420 nan 0.000 0.217 502 P C 0.607 177.806 177.300 -0.169 0.000 1.151 502 P CA 0.990 63.872 63.100 -0.364 0.000 0.828 502 P CB 0.279 31.373 31.700 -1.010 0.000 0.788 503 V N -3.788 116.080 119.914 -0.076 0.000 3.160 503 V HA 0.698 4.816 4.120 -0.004 0.000 0.310 503 V C -0.049 176.066 176.094 0.035 0.000 1.181 503 V CA -1.096 61.224 62.300 0.035 0.000 1.047 503 V CB 1.379 33.246 31.823 0.073 0.000 1.068 503 V HN 0.130 nan 8.190 nan 0.000 0.441 504 S N 0.337 116.063 115.700 0.043 0.000 2.632 504 S HA 0.309 4.777 4.470 -0.004 0.000 0.267 504 S C 0.959 175.578 174.600 0.032 0.000 1.276 504 S CA 0.293 58.513 58.200 0.034 0.000 0.998 504 S CB 1.140 64.361 63.200 0.035 0.000 0.953 504 S HN 1.123 nan 8.310 nan 0.000 0.547 505 K N 0.909 121.324 120.400 0.026 0.000 2.044 505 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 505 K C 1.146 177.760 176.600 0.023 0.000 1.049 505 K CA 2.285 58.587 56.287 0.024 0.000 0.927 505 K CB -0.625 31.887 32.500 0.019 0.000 0.713 505 K HN 0.724 nan 8.250 nan 0.000 0.443 506 D N 0.118 120.531 120.400 0.022 0.000 2.104 506 D HA -0.150 4.488 4.640 -0.004 0.000 0.194 506 D C 1.806 178.117 176.300 0.017 0.000 0.994 506 D CA 1.687 55.700 54.000 0.021 0.000 0.830 506 D CB -0.167 40.648 40.800 0.024 0.000 0.959 506 D HN 0.415 nan 8.370 nan 0.000 0.452 507 A N 0.581 123.411 122.820 0.016 0.000 1.902 507 A HA -0.055 4.263 4.320 -0.004 0.000 0.217 507 A C 2.242 179.820 177.584 -0.011 0.000 1.181 507 A CA 2.166 54.202 52.037 -0.001 0.000 0.623 507 A CB -0.881 18.122 19.000 0.005 0.000 0.818 507 A HN 0.248 nan 8.150 nan 0.000 0.443 508 A N -0.455 122.374 122.820 0.016 0.000 1.873 508 A HA -0.047 4.271 4.320 -0.004 0.000 0.215 508 A C 2.448 180.036 177.584 0.006 0.000 1.186 508 A CA 2.019 54.071 52.037 0.025 0.000 0.616 508 A CB -0.954 18.076 19.000 0.050 0.000 0.823 508 A HN 0.472 nan 8.150 nan 0.000 0.442 509 S N -0.237 115.469 115.700 0.010 0.000 2.359 509 S HA -0.182 4.286 4.470 -0.004 0.000 0.224 509 S C 1.856 176.454 174.600 -0.003 0.000 1.035 509 S CA 1.588 59.794 58.200 0.009 0.000 1.018 509 S CB -0.511 62.697 63.200 0.014 0.000 0.876 509 S HN 0.427 nan 8.310 nan 0.000 0.448 510 L N 1.947 123.163 121.223 -0.011 0.000 2.083 510 L HA -0.080 4.258 4.340 -0.004 0.000 0.209 510 L C 2.269 179.085 176.870 -0.090 0.000 1.083 510 L CA 1.858 56.686 54.840 -0.021 0.000 0.752 510 L CB -1.617 40.444 42.059 0.003 0.000 0.899 510 L HN 0.264 nan 8.230 nan 0.000 0.433 511 T N -0.448 114.026 114.554 -0.134 0.000 2.708 511 T HA -0.195 4.153 4.350 -0.004 0.000 0.266 511 T C 1.975 176.591 174.700 -0.139 0.000 1.037 511 T CA 1.580 63.544 62.100 -0.227 0.000 1.146 511 T CB -0.225 68.543 68.868 -0.166 0.000 0.865 511 T HN 0.361 nan 8.240 nan 0.000 0.435 512 R N 0.685 121.158 120.500 -0.044 0.000 2.105 512 R HA -0.079 4.259 4.340 -0.004 0.000 0.239 512 R C 2.754 179.065 176.300 0.019 0.000 1.135 512 R CA 1.633 57.736 56.100 0.006 0.000 0.967 512 R CB -0.890 29.421 30.300 0.018 0.000 0.861 512 R HN 0.371 nan 8.270 nan 0.000 0.442 513 T N 1.182 115.739 114.554 0.006 0.000 2.652 513 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 513 T C 1.424 176.151 174.700 0.046 0.000 1.039 513 T CA 1.944 64.062 62.100 0.029 0.000 1.153 513 T CB -0.413 68.473 68.868 0.030 0.000 0.863 513 T HN 0.409 nan 8.240 nan 0.000 0.428 514 N N 0.679 119.375 118.700 -0.005 0.000 2.223 514 N HA 0.031 4.769 4.740 -0.004 0.000 0.185 514 N C 1.871 177.504 175.510 0.204 0.000 1.016 514 N CA 0.958 54.022 53.050 0.023 0.000 0.863 514 N CB -0.280 38.049 38.487 -0.263 0.000 0.983 514 N HN 0.352 nan 8.380 nan 0.000 0.429 515 M N -0.062 119.649 119.600 0.185 0.000 2.229 515 M HA -0.102 4.376 4.480 -0.004 0.000 0.264 515 M C 1.709 178.129 176.300 0.199 0.000 1.063 515 M CA 0.905 56.388 55.300 0.305 0.000 1.114 515 M CB -0.058 32.665 32.600 0.206 0.000 1.387 515 M HN 0.038 nan 8.290 nan 0.000 0.420 516 V N 0.731 120.729 119.914 0.140 0.000 2.332 516 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 516 V C 2.200 178.376 176.094 0.136 0.000 1.055 516 V CA 1.658 64.028 62.300 0.116 0.000 1.038 516 V CB -0.772 31.105 31.823 0.090 0.000 0.651 516 V HN 0.473 nan 8.190 nan 0.000 0.450 517 L N -0.331 120.988 121.223 0.160 0.000 2.275 517 L HA -0.106 4.232 4.340 -0.004 0.000 0.215 517 L C 2.347 179.329 176.870 0.187 0.000 1.119 517 L CA 0.615 55.555 54.840 0.167 0.000 0.790 517 L CB -0.509 41.659 42.059 0.181 0.000 0.919 517 L HN 0.197 nan 8.230 nan 0.000 0.443 518 V N -0.069 119.968 119.914 0.205 0.000 2.594 518 V HA -0.213 3.904 4.120 -0.004 0.000 0.253 518 V C 2.351 178.534 176.094 0.148 0.000 1.069 518 V CA 1.988 64.387 62.300 0.165 0.000 1.082 518 V CB -0.877 31.015 31.823 0.115 0.000 0.680 518 V HN 0.598 nan 8.190 nan 0.000 0.469 519 G N -0.398 108.489 108.800 0.146 0.000 2.490 519 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.211 519 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.211 519 G C 1.739 176.778 174.900 0.232 0.000 1.159 519 G CA 1.057 46.247 45.100 0.150 0.000 0.819 519 G HN 0.535 nan 8.290 nan 0.000 0.539 520 T N -1.280 113.383 114.554 0.182 0.000 2.852 520 T HA 0.003 4.351 4.350 -0.004 0.000 0.256 520 T C 1.083 175.783 174.700 -0.001 0.000 1.038 520 T CA 0.688 62.889 62.100 0.168 0.000 1.141 520 T CB -0.357 68.576 68.868 0.109 0.000 0.869 520 T HN 0.072 nan 8.240 nan 0.000 0.439 521 D N 4.524 124.920 120.400 -0.008 0.000 2.536 521 D HA 0.013 4.651 4.640 -0.004 0.000 0.260 521 D C -1.299 174.772 176.300 -0.381 0.000 1.270 521 D CA -1.458 52.486 54.000 -0.093 0.000 0.934 521 D CB 1.285 42.135 40.800 0.083 0.000 1.129 521 D HN 0.228 nan 8.370 nan 0.000 0.533 522 P HA -0.061 nan 4.420 nan 0.000 0.242 522 P C 0.976 178.051 177.300 -0.374 0.000 1.197 522 P CA 0.254 62.761 63.100 -0.989 0.000 0.765 522 P CB 0.674 32.005 31.700 -0.615 0.000 0.936 523 V N -2.680 117.070 119.914 -0.273 0.000 3.250 523 V HA 0.078 4.196 4.120 -0.004 0.000 0.240 523 V C 1.664 177.548 176.094 -0.350 0.000 1.275 523 V CA 0.872 62.968 62.300 -0.340 0.000 1.206 523 V CB -0.391 31.077 31.823 -0.592 0.000 0.976 523 V HN -0.113 nan 8.190 nan 0.000 0.467 524 Y N 0.912 121.233 120.300 0.036 0.000 2.535 524 Y HA 0.514 5.062 4.550 -0.003 0.000 0.264 524 Y C 1.829 177.919 175.900 0.316 0.000 1.087 524 Y CA -0.223 57.949 58.100 0.121 0.000 1.285 524 Y CB -0.362 38.119 38.460 0.034 0.000 1.200 524 Y HN 0.225 nan 8.280 nan 0.000 0.514 525 G N 0.656 109.648 108.800 0.321 0.000 2.313 525 G HA2 0.195 4.153 3.960 -0.004 0.000 0.250 525 G HA3 0.195 4.153 3.960 -0.004 0.000 0.250 525 G C 0.988 176.047 174.900 0.264 0.000 1.281 525 G CA 0.433 45.692 45.100 0.265 0.000 0.917 525 G HN 0.363 nan 8.290 nan 0.000 0.501 526 T N 0.250 114.924 114.554 0.200 0.000 3.118 526 T HA 0.031 4.379 4.350 -0.004 0.000 0.260 526 T C 1.563 176.288 174.700 0.041 0.000 1.139 526 T CA 0.647 62.805 62.100 0.096 0.000 1.085 526 T CB -0.022 68.806 68.868 -0.067 0.000 0.934 526 T HN 0.407 nan 8.240 nan 0.000 0.518 527 M N -0.004 119.640 119.600 0.075 0.000 2.496 527 M HA 0.343 4.821 4.480 -0.004 0.000 0.330 527 M C -0.513 175.814 176.300 0.046 0.000 1.133 527 M CA -0.608 54.717 55.300 0.040 0.000 0.964 527 M CB 0.582 33.204 32.600 0.038 0.000 1.401 527 M HN 0.220 nan 8.290 nan 0.000 0.520 528 Y N 2.080 122.336 120.300 -0.074 0.000 2.393 528 Y HA 0.242 4.790 4.550 -0.004 0.000 0.338 528 Y C 0.057 175.794 175.900 -0.271 0.000 1.029 528 Y CA -0.298 57.707 58.100 -0.159 0.000 1.239 528 Y CB 0.392 38.739 38.460 -0.189 0.000 1.170 528 Y HN 0.055 nan 8.280 nan 0.000 0.515 529 N N 4.660 122.929 118.700 -0.720 0.000 2.437 529 N HA 0.065 4.803 4.740 -0.004 0.000 0.243 529 N C 0.284 175.289 175.510 -0.843 0.000 1.041 529 N CA 0.084 52.784 53.050 -0.583 0.000 0.940 529 N CB 0.148 38.437 38.487 -0.329 0.000 1.133 529 N HN 0.826 nan 8.380 nan 0.000 0.506 530 H N 0.875 119.734 119.070 -0.352 0.000 2.421 530 H HA -0.038 4.515 4.556 -0.004 0.000 0.298 530 H C 1.622 176.879 175.328 -0.118 0.000 1.087 530 H CA 1.577 57.549 56.048 -0.126 0.000 1.330 530 H CB 0.387 30.200 29.762 0.084 0.000 1.388 530 H HN 0.443 nan 8.280 nan 0.000 0.526 531 S N -0.534 115.155 115.700 -0.017 0.000 2.423 531 S HA -0.129 4.339 4.470 -0.004 0.000 0.231 531 S C 2.078 176.641 174.600 -0.063 0.000 1.014 531 S CA 1.599 59.784 58.200 -0.025 0.000 0.965 531 S CB -0.170 63.013 63.200 -0.029 0.000 0.785 531 S HN 0.768 nan 8.310 nan 0.000 0.495 532 T N -3.137 111.337 114.554 -0.134 0.000 2.971 532 T HA 0.421 4.769 4.350 -0.004 0.000 0.252 532 T C 1.460 176.085 174.700 -0.125 0.000 1.022 532 T CA 0.792 62.822 62.100 -0.117 0.000 0.980 532 T CB 0.339 69.132 68.868 -0.125 0.000 1.044 532 T HN 0.452 nan 8.240 nan 0.000 0.501 533 G N 1.659 110.323 108.800 -0.226 0.000 2.166 533 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.260 533 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.260 533 G C -0.067 174.770 174.900 -0.106 0.000 0.986 533 G CA 0.513 45.538 45.100 -0.125 0.000 0.683 533 G HN 0.675 nan 8.290 nan 0.000 0.527 534 K N -0.172 120.073 120.400 -0.259 0.000 2.443 534 K HA 0.483 4.801 4.320 -0.004 0.000 0.251 534 K C -2.826 173.662 176.600 -0.188 0.000 0.972 534 K CA -2.218 53.997 56.287 -0.119 0.000 0.833 534 K CB 2.422 34.886 32.500 -0.059 0.000 1.317 534 K HN -0.121 nan 8.250 nan 0.000 0.441 535 P HA -0.054 nan 4.420 nan 0.000 0.267 535 P C 0.633 177.886 177.300 -0.077 0.000 1.200 535 P CA 0.237 63.319 63.100 -0.030 0.000 0.772 535 P CB 0.335 32.055 31.700 0.033 0.000 0.855 536 T N -1.300 113.206 114.554 -0.081 0.000 2.849 536 T HA -0.051 4.297 4.350 -0.004 0.000 0.270 536 T C 0.734 175.395 174.700 -0.066 0.000 1.066 536 T CA 0.879 62.925 62.100 -0.090 0.000 1.130 536 T CB -0.398 68.416 68.868 -0.089 0.000 0.864 536 T HN 0.169 nan 8.240 nan 0.000 0.481 537 V N 2.788 122.681 119.914 -0.035 0.000 2.326 537 V HA 0.557 4.675 4.120 -0.004 0.000 0.281 537 V C -0.277 175.812 176.094 -0.010 0.000 1.015 537 V CA -0.701 61.586 62.300 -0.022 0.000 0.823 537 V CB 1.150 32.975 31.823 0.004 0.000 1.009 537 V HN 0.654 nan 8.190 nan 0.000 0.436 538 T N 1.622 116.165 114.554 -0.019 0.000 2.952 538 T HA 0.673 5.021 4.350 -0.004 0.000 0.305 538 T C -0.847 173.849 174.700 -0.008 0.000 1.064 538 T CA -0.730 61.367 62.100 -0.006 0.000 1.008 538 T CB 1.783 70.645 68.868 -0.009 0.000 1.078 538 T HN 0.133 nan 8.240 nan 0.000 0.459 539 V N 4.495 124.413 119.914 0.007 0.000 2.407 539 V HA 0.424 4.542 4.120 -0.004 0.000 0.278 539 V C -1.934 174.166 176.094 0.011 0.000 1.037 539 V CA -1.963 60.342 62.300 0.008 0.000 0.900 539 V CB 1.054 32.893 31.823 0.028 0.000 0.983 539 V HN 0.808 nan 8.190 nan 0.000 0.459 540 P HA 0.111 nan 4.420 nan 0.000 0.264 540 P C 1.007 178.315 177.300 0.013 0.000 1.183 540 P CA 1.350 64.453 63.100 0.005 0.000 0.763 540 P CB 0.771 32.469 31.700 -0.002 0.000 0.807 541 G N 2.444 111.253 108.800 0.015 0.000 2.550 541 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.233 541 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.233 541 G C 0.204 175.119 174.900 0.025 0.000 1.170 541 G CA -0.011 45.100 45.100 0.019 0.000 0.693 541 G HN 0.615 nan 8.290 nan 0.000 0.512 542 Q N 1.039 120.857 119.800 0.030 0.000 2.259 542 Q HA 0.454 4.791 4.340 -0.004 0.000 0.246 542 Q C -0.199 175.824 176.000 0.038 0.000 0.920 542 Q CA -0.700 55.126 55.803 0.038 0.000 0.895 542 Q CB 0.597 29.365 28.738 0.050 0.000 1.220 542 Q HN 0.400 nan 8.270 nan 0.000 0.439 543 N N 0.592 119.316 118.700 0.041 0.000 2.529 543 N HA 0.238 4.976 4.740 -0.004 0.000 0.278 543 N C -1.178 174.362 175.510 0.050 0.000 1.146 543 N CA -0.039 53.038 53.050 0.045 0.000 0.980 543 N CB 1.342 39.856 38.487 0.045 0.000 1.124 543 N HN 0.202 nan 8.380 nan 0.000 0.458 544 V N 0.798 120.743 119.914 0.053 0.000 2.407 544 V HA 0.483 4.601 4.120 -0.004 0.000 0.291 544 V C 0.323 176.452 176.094 0.059 0.000 1.018 544 V CA -1.341 60.992 62.300 0.054 0.000 0.842 544 V CB 1.064 32.916 31.823 0.048 0.000 0.996 544 V HN 0.726 nan 8.190 nan 0.000 0.426 545 A N 6.209 129.063 122.820 0.055 0.000 2.488 545 A HA 0.706 5.024 4.320 -0.004 0.000 0.249 545 A C -0.418 177.198 177.584 0.054 0.000 1.083 545 A CA 0.273 52.346 52.037 0.061 0.000 0.768 545 A CB 0.066 19.093 19.000 0.046 0.000 1.017 545 A HN 0.842 nan 8.150 nan 0.000 0.496 546 L N 1.391 122.663 121.223 0.081 0.000 2.376 546 L HA 0.725 5.063 4.340 -0.004 0.000 0.258 546 L C -0.463 176.454 176.870 0.078 0.000 1.013 546 L CA -0.950 53.929 54.840 0.065 0.000 0.822 546 L CB 2.593 44.693 42.059 0.068 0.000 1.388 546 L HN 0.684 nan 8.230 nan 0.000 0.413 547 K N 0.967 121.390 120.400 0.039 0.000 2.565 547 K HA 0.403 4.721 4.320 -0.004 0.000 0.251 547 K C -0.927 175.688 176.600 0.025 0.000 0.956 547 K CA -0.372 55.919 56.287 0.007 0.000 0.809 547 K CB 1.798 34.313 32.500 0.026 0.000 1.267 547 K HN 0.579 nan 8.250 nan 0.000 0.438 548 S N 1.352 117.045 115.700 -0.012 0.000 2.601 548 S HA 0.783 5.251 4.470 -0.004 0.000 0.271 548 S C 0.322 174.932 174.600 0.017 0.000 1.305 548 S CA -0.330 57.879 58.200 0.015 0.000 1.022 548 S CB 1.429 64.606 63.200 -0.039 0.000 0.940 548 S HN 0.687 nan 8.310 nan 0.000 0.525 549 G N 0.710 109.549 108.800 0.065 0.000 2.609 549 G HA2 0.564 4.522 3.960 -0.004 0.000 0.308 549 G HA3 0.564 4.522 3.960 -0.004 0.000 0.308 549 G C -1.100 173.807 174.900 0.012 0.000 1.369 549 G CA -0.583 44.556 45.100 0.065 0.000 0.958 549 G HN 0.718 nan 8.290 nan 0.000 0.499 550 T N 0.786 115.312 114.554 -0.047 0.000 2.841 550 T HA 0.699 5.046 4.350 -0.004 0.000 0.285 550 T C -0.266 174.399 174.700 -0.057 0.000 0.991 550 T CA -0.136 61.874 62.100 -0.149 0.000 0.966 550 T CB 1.530 70.272 68.868 -0.211 0.000 0.962 550 T HN 0.971 nan 8.240 nan 0.000 0.438 551 A N 3.640 126.416 122.820 -0.074 0.000 2.371 551 A HA 0.682 5.000 4.320 -0.004 0.000 0.311 551 A C -0.334 177.254 177.584 0.005 0.000 1.068 551 A CA -0.761 51.276 52.037 -0.001 0.000 0.744 551 A CB 1.145 20.158 19.000 0.022 0.000 1.239 551 A HN 0.758 nan 8.150 nan 0.000 0.435 552 Q N 0.830 120.587 119.800 -0.072 0.000 2.299 552 Q HA 0.473 4.811 4.340 -0.004 0.000 0.246 552 Q C -0.890 175.074 176.000 -0.060 0.000 0.935 552 Q CA 0.116 55.778 55.803 -0.235 0.000 0.887 552 Q CB 1.411 29.798 28.738 -0.585 0.000 1.223 552 Q HN 0.683 nan 8.270 nan 0.000 0.439 553 I N 1.660 122.216 120.570 -0.023 0.000 2.354 553 I HA 0.308 4.476 4.170 -0.004 0.000 0.292 553 I C -0.022 176.207 176.117 0.186 0.000 0.989 553 I CA -0.797 60.545 61.300 0.070 0.000 1.188 553 I CB 1.613 39.578 38.000 -0.058 0.000 1.342 553 I HN 0.596 nan 8.210 nan 0.000 0.457 554 A N 4.731 127.620 122.820 0.114 0.000 2.545 554 A HA -0.010 4.308 4.320 -0.004 0.000 0.253 554 A C 0.067 177.584 177.584 -0.112 0.000 1.074 554 A CA 0.012 51.965 52.037 -0.140 0.000 0.760 554 A CB -0.143 18.748 19.000 -0.182 0.000 1.005 554 A HN 0.720 nan 8.150 nan 0.000 0.506 555 D N 2.780 123.093 120.400 -0.146 0.000 2.344 555 D HA 0.076 4.714 4.640 -0.004 0.000 0.253 555 D C 0.966 177.207 176.300 -0.098 0.000 1.255 555 D CA -0.075 53.869 54.000 -0.093 0.000 0.894 555 D CB 0.564 41.320 40.800 -0.074 0.000 1.067 555 D HN 0.563 nan 8.370 nan 0.000 0.492 556 E N 3.388 123.546 120.200 -0.071 0.000 2.152 556 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 556 E C 1.384 177.953 176.600 -0.052 0.000 0.983 556 E CA 0.658 57.020 56.400 -0.063 0.000 0.818 556 E CB 0.279 29.951 29.700 -0.046 0.000 0.758 556 E HN 0.527 nan 8.360 nan 0.000 0.467 557 K N 0.829 121.203 120.400 -0.044 0.000 1.991 557 K HA -0.086 4.232 4.320 -0.004 0.000 0.207 557 K C 1.277 177.855 176.600 -0.036 0.000 1.045 557 K CA 1.529 57.796 56.287 -0.034 0.000 0.937 557 K CB 0.121 32.605 32.500 -0.026 0.000 0.720 557 K HN -0.021 nan 8.250 nan 0.000 0.438 558 N N -0.693 117.983 118.700 -0.040 0.000 2.236 558 N HA 0.167 4.905 4.740 -0.004 0.000 0.196 558 N C -0.193 175.286 175.510 -0.052 0.000 1.114 558 N CA 0.493 53.521 53.050 -0.037 0.000 0.859 558 N CB 1.478 39.949 38.487 -0.026 0.000 0.982 558 N HN 0.365 nan 8.380 nan 0.000 0.493 559 G N -0.473 108.281 108.800 -0.076 0.000 2.829 559 G HA2 0.256 4.214 3.960 -0.004 0.000 0.628 559 G HA3 0.256 4.214 3.960 -0.004 0.000 0.628 559 G C 0.454 175.267 174.900 -0.145 0.000 1.412 559 G CA -0.353 44.681 45.100 -0.110 0.000 0.864 559 G HN 0.841 nan 8.290 nan 0.000 0.544 560 G N -0.900 107.764 108.800 -0.226 0.000 2.550 560 G HA2 0.134 4.092 3.960 -0.004 0.000 0.277 560 G HA3 0.134 4.092 3.960 -0.004 0.000 0.277 560 G C -0.046 174.542 174.900 -0.520 0.000 1.190 560 G CA 1.127 46.049 45.100 -0.297 0.000 0.971 560 G HN 2.003 nan 8.290 nan 0.000 0.559 561 Y N -0.597 119.687 120.300 -0.026 0.000 2.499 561 Y HA 0.650 5.198 4.550 -0.004 0.000 0.347 561 Y C 0.875 176.729 175.900 -0.077 0.000 0.987 561 Y CA -0.950 57.116 58.100 -0.056 0.000 1.044 561 Y CB 1.575 40.003 38.460 -0.052 0.000 1.245 561 Y HN 0.599 nan 8.280 nan 0.000 0.461 562 L N 2.421 123.670 121.223 0.043 0.000 2.485 562 L HA 0.095 4.432 4.340 -0.004 0.000 0.275 562 L C 0.415 177.243 176.870 -0.070 0.000 1.207 562 L CA 0.030 54.848 54.840 -0.036 0.000 0.855 562 L CB 0.305 42.315 42.059 -0.082 0.000 1.114 562 L HN 0.583 nan 8.230 nan 0.000 0.485 563 V N 1.399 121.292 119.914 -0.034 0.000 3.276 563 V HA 0.161 4.278 4.120 -0.004 0.000 0.319 563 V C 1.061 177.171 176.094 0.026 0.000 1.427 563 V CA -0.042 62.259 62.300 0.001 0.000 1.102 563 V CB 0.115 31.965 31.823 0.045 0.000 1.020 563 V HN 0.900 nan 8.190 nan 0.000 0.456 564 G N 0.065 108.860 108.800 -0.008 0.000 2.484 564 G HA2 0.245 4.203 3.960 -0.004 0.000 0.235 564 G HA3 0.245 4.203 3.960 -0.004 0.000 0.235 564 G C 0.979 175.953 174.900 0.122 0.000 1.282 564 G CA -0.215 44.906 45.100 0.035 0.000 0.857 564 G HN 0.272 nan 8.290 nan 0.000 0.571 565 L N 1.093 122.404 121.223 0.147 0.000 2.013 565 L HA -0.132 4.206 4.340 -0.004 0.000 0.212 565 L C 2.776 179.841 176.870 0.325 0.000 1.073 565 L CA 2.050 57.017 54.840 0.211 0.000 0.753 565 L CB -0.594 41.546 42.059 0.134 0.000 0.890 565 L HN 0.733 nan 8.230 nan 0.000 0.432 566 T N -5.549 109.155 114.554 0.249 0.000 3.176 566 T HA 0.114 4.462 4.350 -0.004 0.000 0.263 566 T C 0.393 175.228 174.700 0.224 0.000 1.021 566 T CA -0.420 61.866 62.100 0.310 0.000 0.905 566 T CB -0.133 68.844 68.868 0.181 0.000 1.057 566 T HN -0.014 nan 8.240 nan 0.000 0.558 567 D N 2.331 122.773 120.400 0.070 0.000 2.885 567 D HA 0.226 4.864 4.640 -0.004 0.000 0.234 567 D C -0.951 175.016 176.300 -0.556 0.000 1.129 567 D CA 0.221 54.101 54.000 -0.201 0.000 0.991 567 D CB -0.482 40.180 40.800 -0.231 0.000 1.137 567 D HN 0.542 nan 8.370 nan 0.000 0.459 568 Y N -0.772 119.397 120.300 -0.218 0.000 2.524 568 Y HA 0.410 4.958 4.550 -0.003 0.000 0.347 568 Y C 0.334 175.924 175.900 -0.516 0.000 1.005 568 Y CA -1.079 56.749 58.100 -0.455 0.000 1.025 568 Y CB 1.615 39.577 38.460 -0.830 0.000 1.275 568 Y HN -0.133 nan 8.280 nan 0.000 0.460 569 I N 3.794 124.186 120.570 -0.297 0.000 2.301 569 I HA 0.197 4.365 4.170 -0.004 0.000 0.292 569 I C -0.994 174.873 176.117 -0.416 0.000 1.046 569 I CA -0.182 60.954 61.300 -0.274 0.000 1.282 569 I CB 0.141 38.057 38.000 -0.140 0.000 1.409 569 I HN 0.361 nan 8.210 nan 0.000 0.484 570 F N 4.949 124.739 119.950 -0.268 0.000 2.396 570 F HA 0.395 4.920 4.527 -0.003 0.000 0.343 570 F C 0.874 176.491 175.800 -0.306 0.000 1.104 570 F CA -0.172 57.576 58.000 -0.421 0.000 1.161 570 F CB 1.257 39.612 39.000 -1.074 0.000 1.146 570 F HN 0.451 nan 8.300 nan 0.000 0.522 571 S N 1.572 117.289 115.700 0.029 0.000 2.697 571 S HA 0.986 5.454 4.470 -0.004 0.000 0.289 571 S C -1.079 173.630 174.600 0.181 0.000 1.149 571 S CA -0.793 57.458 58.200 0.084 0.000 0.850 571 S CB 2.046 65.346 63.200 0.167 0.000 1.151 571 S HN 1.057 nan 8.310 nan 0.000 0.491 572 A N -0.001 122.960 122.820 0.235 0.000 2.589 572 A HA 0.784 5.102 4.320 -0.004 0.000 0.296 572 A C -1.457 176.297 177.584 0.284 0.000 1.062 572 A CA -0.649 51.525 52.037 0.229 0.000 0.686 572 A CB 1.526 20.641 19.000 0.191 0.000 1.282 572 A HN 1.730 nan 8.150 nan 0.000 0.404 573 V N 2.144 122.137 119.914 0.131 0.000 2.588 573 V HA 0.826 4.944 4.120 -0.004 0.000 0.304 573 V C -0.261 175.786 176.094 -0.078 0.000 1.042 573 V CA 0.320 62.577 62.300 -0.071 0.000 0.877 573 V CB 1.879 33.326 31.823 -0.627 0.000 0.996 573 V HN 1.728 nan 8.190 nan 0.000 0.425 574 S N 7.325 122.997 115.700 -0.046 0.000 2.500 574 S HA 0.825 5.293 4.470 -0.004 0.000 0.301 574 S C -0.861 173.729 174.600 -0.017 0.000 1.092 574 S CA -0.846 57.349 58.200 -0.008 0.000 1.030 574 S CB 1.740 64.965 63.200 0.042 0.000 1.031 574 S HN 0.718 nan 8.310 nan 0.000 0.483 575 M N 3.183 122.782 119.600 -0.001 0.000 2.259 575 M HA 0.524 5.002 4.480 -0.004 0.000 0.304 575 M C -0.843 175.491 176.300 0.057 0.000 1.019 575 M CA -0.442 54.872 55.300 0.024 0.000 0.922 575 M CB 2.376 34.974 32.600 -0.003 0.000 1.600 575 M HN 0.921 nan 8.290 nan 0.000 0.433 576 S N 2.545 118.302 115.700 0.095 0.000 2.548 576 S HA 0.766 5.234 4.470 -0.004 0.000 0.276 576 S C -3.157 171.508 174.600 0.109 0.000 1.129 576 S CA -1.446 56.819 58.200 0.108 0.000 0.931 576 S CB 2.148 65.427 63.200 0.131 0.000 1.068 576 S HN 0.409 nan 8.310 nan 0.000 0.480 577 P HA 0.298 nan 4.420 nan 0.000 0.279 577 P C 0.998 178.321 177.300 0.038 0.000 1.239 577 P CA -0.285 62.847 63.100 0.054 0.000 0.789 577 P CB 1.030 32.755 31.700 0.041 0.000 0.933 578 A N 3.731 126.576 122.820 0.042 0.000 1.915 578 A HA -0.282 4.036 4.320 -0.004 0.000 0.220 578 A C 1.978 179.579 177.584 0.029 0.000 1.198 578 A CA 2.165 54.225 52.037 0.038 0.000 0.647 578 A CB -1.290 17.737 19.000 0.044 0.000 0.825 578 A HN 0.528 nan 8.150 nan 0.000 0.456 579 E N -0.759 119.457 120.200 0.026 0.000 2.051 579 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 579 E C 0.717 177.324 176.600 0.013 0.000 0.991 579 E CA 1.456 57.868 56.400 0.020 0.000 0.799 579 E CB -0.072 29.640 29.700 0.019 0.000 0.748 579 E HN 0.624 nan 8.360 nan 0.000 0.449 580 N N -0.413 118.292 118.700 0.007 0.000 2.722 580 N HA 0.199 4.937 4.740 -0.004 0.000 0.242 580 N C -2.978 172.519 175.510 -0.022 0.000 1.398 580 N CA -1.786 51.261 53.050 -0.005 0.000 0.755 580 N CB 0.822 39.304 38.487 -0.009 0.000 1.268 580 N HN -0.216 nan 8.380 nan 0.000 0.522 581 P HA 0.152 nan 4.420 nan 0.000 0.266 581 P C -0.122 177.111 177.300 -0.111 0.000 1.195 581 P CA 0.084 63.165 63.100 -0.032 0.000 0.768 581 P CB 1.054 32.752 31.700 -0.003 0.000 0.838 582 D N 0.948 121.214 120.400 -0.222 0.000 2.463 582 D HA 0.114 4.751 4.640 -0.004 0.000 0.237 582 D C 0.054 175.925 176.300 -0.715 0.000 1.013 582 D CA 1.092 54.755 54.000 -0.562 0.000 0.910 582 D CB 0.205 40.465 40.800 -0.900 0.000 1.080 582 D HN 0.279 nan 8.370 nan 0.000 0.498 583 F N 0.725 120.695 119.950 0.033 0.000 2.540 583 F HA 0.479 5.004 4.527 -0.004 0.000 0.317 583 F C 0.052 175.873 175.800 0.035 0.000 1.104 583 F CA -0.936 57.088 58.000 0.040 0.000 0.913 583 F CB 1.773 40.794 39.000 0.036 0.000 1.170 583 F HN -0.352 nan 8.300 nan 0.000 0.450 584 I N 4.120 124.830 120.570 0.233 0.000 2.377 584 I HA 0.449 4.617 4.170 -0.004 0.000 0.293 584 I C -1.151 175.069 176.117 0.170 0.000 0.987 584 I CA -0.881 60.504 61.300 0.140 0.000 1.185 584 I CB 1.849 39.916 38.000 0.112 0.000 1.341 584 I HN 0.379 nan 8.210 nan 0.000 0.455 585 L N 7.490 128.792 121.223 0.132 0.000 2.341 585 L HA 0.510 4.848 4.340 -0.004 0.000 0.278 585 L C -1.611 175.404 176.870 0.241 0.000 1.005 585 L CA -0.442 54.505 54.840 0.179 0.000 0.818 585 L CB 1.430 43.577 42.059 0.146 0.000 1.259 585 L HN 0.430 nan 8.230 nan 0.000 0.418 586 Y N 5.193 125.576 120.300 0.138 0.000 2.332 586 Y HA 0.679 5.227 4.550 -0.004 0.000 0.326 586 Y C -1.343 174.659 175.900 0.170 0.000 0.978 586 Y CA -1.237 56.961 58.100 0.164 0.000 1.205 586 Y CB 1.506 40.116 38.460 0.250 0.000 1.131 586 Y HN 0.342 nan 8.280 nan 0.000 0.462 587 V N 5.303 125.230 119.914 0.021 0.000 2.459 587 V HA 0.605 4.723 4.120 -0.004 0.000 0.295 587 V C -0.231 175.701 176.094 -0.270 0.000 1.029 587 V CA -0.657 61.589 62.300 -0.090 0.000 0.874 587 V CB 1.702 33.581 31.823 0.094 0.000 0.985 587 V HN 0.806 nan 8.190 nan 0.000 0.438 588 T N 1.314 115.661 114.554 -0.345 0.000 2.841 588 T HA 0.808 5.156 4.350 -0.004 0.000 0.283 588 T C -0.902 173.654 174.700 -0.241 0.000 1.000 588 T CA -0.730 61.180 62.100 -0.316 0.000 0.977 588 T CB 1.746 70.347 68.868 -0.446 0.000 0.979 588 T HN 0.355 nan 8.240 nan 0.000 0.446 589 V N 3.352 123.143 119.914 -0.205 0.000 2.443 589 V HA 0.469 4.587 4.120 -0.004 0.000 0.293 589 V C -0.274 175.744 176.094 -0.127 0.000 1.021 589 V CA -0.814 61.368 62.300 -0.197 0.000 0.848 589 V CB 1.504 33.188 31.823 -0.230 0.000 0.998 589 V HN 1.037 nan 8.190 nan 0.000 0.424 590 Q N 3.693 123.432 119.800 -0.102 0.000 2.314 590 Q HA 0.429 4.767 4.340 -0.004 0.000 0.259 590 Q C -0.353 175.641 176.000 -0.010 0.000 0.951 590 Q CA -0.382 55.382 55.803 -0.065 0.000 0.909 590 Q CB 0.824 29.526 28.738 -0.061 0.000 1.236 590 Q HN 0.761 nan 8.270 nan 0.000 0.444 591 Q N 2.262 122.070 119.800 0.013 0.000 2.447 591 Q HA -0.174 4.164 4.340 -0.004 0.000 0.348 591 Q C -2.305 173.716 176.000 0.035 0.000 1.421 591 Q CA 0.214 56.044 55.803 0.044 0.000 0.978 591 Q CB -1.153 27.592 28.738 0.011 0.000 1.191 591 Q HN 0.546 nan 8.270 nan 0.000 0.371 592 P HA 0.037 nan 4.420 nan 0.000 0.278 592 P C -0.026 177.243 177.300 -0.052 0.000 1.258 592 P CA -0.119 62.980 63.100 -0.003 0.000 0.811 592 P CB 0.803 32.518 31.700 0.026 0.000 1.063 593 E N -0.430 119.660 120.200 -0.184 0.000 2.170 593 E HA -0.055 4.293 4.350 -0.004 0.000 0.191 593 E C 0.123 176.294 176.600 -0.715 0.000 0.981 593 E CA 0.874 56.988 56.400 -0.476 0.000 0.830 593 E CB -0.018 29.296 29.700 -0.644 0.000 0.775 593 E HN 0.549 nan 8.360 nan 0.000 0.470 594 H N -0.853 118.221 119.070 0.007 0.000 2.695 594 H HA 0.076 4.630 4.556 -0.003 0.000 0.222 594 H C -1.418 173.886 175.328 -0.039 0.000 1.412 594 H CA -0.504 55.534 56.048 -0.016 0.000 1.347 594 H CB -0.627 29.121 29.762 -0.022 0.000 1.858 594 H HN 0.078 nan 8.280 nan 0.000 0.519 595 Y N 2.923 123.123 120.300 -0.166 0.000 2.425 595 Y HA 0.292 4.840 4.550 -0.003 0.000 0.331 595 Y C 0.354 176.106 175.900 -0.246 0.000 1.157 595 Y CA -0.015 57.910 58.100 -0.291 0.000 1.372 595 Y CB 0.811 38.842 38.460 -0.714 0.000 1.253 595 Y HN 0.404 nan 8.280 nan 0.000 0.536 596 S N 2.683 117.873 115.700 -0.850 0.000 2.537 596 S HA 0.468 4.936 4.470 -0.004 0.000 0.270 596 S C 0.351 174.517 174.600 -0.723 0.000 1.142 596 S CA -0.398 57.440 58.200 -0.604 0.000 0.870 596 S CB 1.179 64.214 63.200 -0.274 0.000 1.112 596 S HN 0.959 nan 8.310 nan 0.000 0.466 597 G N 1.384 109.919 108.800 -0.443 0.000 2.421 597 G HA2 0.032 3.989 3.960 -0.004 0.000 0.217 597 G HA3 0.032 3.989 3.960 -0.004 0.000 0.217 597 G C 1.098 175.864 174.900 -0.223 0.000 1.143 597 G CA 0.685 45.609 45.100 -0.293 0.000 0.784 597 G HN 0.742 nan 8.290 nan 0.000 0.541 598 I N 0.277 120.729 120.570 -0.196 0.000 2.208 598 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 598 I C 2.979 178.992 176.117 -0.172 0.000 1.097 598 I CA 1.270 62.477 61.300 -0.155 0.000 1.363 598 I CB -0.213 37.714 38.000 -0.121 0.000 1.051 598 I HN 0.199 nan 8.210 nan 0.000 0.413 599 Q N 0.019 119.700 119.800 -0.198 0.000 2.119 599 Q HA -0.211 4.127 4.340 -0.004 0.000 0.201 599 Q C 2.285 178.067 176.000 -0.364 0.000 0.972 599 Q CA 1.244 56.937 55.803 -0.183 0.000 0.847 599 Q CB -0.193 28.508 28.738 -0.061 0.000 0.903 599 Q HN 0.402 nan 8.270 nan 0.000 0.433 600 L N 0.318 121.320 121.223 -0.368 0.000 2.042 600 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 600 L C 2.011 178.719 176.870 -0.269 0.000 1.076 600 L CA 2.270 56.869 54.840 -0.402 0.000 0.749 600 L CB -0.907 41.087 42.059 -0.110 0.000 0.893 600 L HN 0.153 nan 8.230 nan 0.000 0.432 601 G N -1.299 107.386 108.800 -0.190 0.000 2.402 601 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.216 601 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.216 601 G C 1.446 176.258 174.900 -0.147 0.000 1.162 601 G CA 0.721 45.741 45.100 -0.133 0.000 0.777 601 G HN 0.512 nan 8.290 nan 0.000 0.539 602 E N -0.608 119.490 120.200 -0.169 0.000 2.160 602 E HA -0.104 4.244 4.350 -0.004 0.000 0.195 602 E C 1.909 178.400 176.600 -0.183 0.000 0.991 602 E CA 0.804 57.114 56.400 -0.150 0.000 0.810 602 E CB -0.188 29.438 29.700 -0.124 0.000 0.742 602 E HN 0.534 nan 8.360 nan 0.000 0.466 603 F N 0.554 120.230 119.950 -0.456 0.000 2.118 603 F HA -0.001 4.524 4.527 -0.004 0.000 0.293 603 F C 2.060 177.678 175.800 -0.304 0.000 1.102 603 F CA 1.403 59.111 58.000 -0.485 0.000 1.247 603 F CB -0.269 38.162 39.000 -0.949 0.000 1.017 603 F HN -0.038 nan 8.300 nan 0.000 0.475 604 A N 0.470 123.138 122.820 -0.253 0.000 1.898 604 A HA -0.066 4.252 4.320 -0.004 0.000 0.214 604 A C 1.988 179.446 177.584 -0.209 0.000 1.183 604 A CA 1.304 53.196 52.037 -0.243 0.000 0.622 604 A CB -0.866 18.141 19.000 0.012 0.000 0.824 604 A HN 0.483 nan 8.150 nan 0.000 0.444 605 N N 0.501 119.114 118.700 -0.145 0.000 2.043 605 N HA -0.117 4.621 4.740 -0.004 0.000 0.193 605 N C -0.773 174.691 175.510 -0.077 0.000 1.037 605 N CA 1.884 54.878 53.050 -0.094 0.000 0.851 605 N CB -1.829 36.613 38.487 -0.074 0.000 1.027 605 N HN 0.285 nan 8.380 nan 0.000 0.422 606 P HA -0.060 nan 4.420 nan 0.000 0.216 606 P C 1.558 178.927 177.300 0.115 0.000 1.150 606 P CA 0.912 64.051 63.100 0.066 0.000 0.837 606 P CB 0.009 31.815 31.700 0.177 0.000 0.786 607 I N -1.628 118.925 120.570 -0.027 0.000 2.252 607 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 607 I C 2.185 178.226 176.117 -0.127 0.000 1.102 607 I CA 1.257 62.521 61.300 -0.060 0.000 1.385 607 I CB -0.532 37.299 38.000 -0.282 0.000 1.064 607 I HN -0.117 nan 8.210 nan 0.000 0.414 608 L N 0.291 121.430 121.223 -0.141 0.000 2.217 608 L HA -0.150 4.188 4.340 -0.004 0.000 0.211 608 L C 2.474 179.265 176.870 -0.131 0.000 1.107 608 L CA 0.860 55.605 54.840 -0.158 0.000 0.783 608 L CB -0.411 41.597 42.059 -0.084 0.000 0.919 608 L HN 0.289 nan 8.230 nan 0.000 0.442 609 E N 0.643 120.791 120.200 -0.088 0.000 2.017 609 E HA -0.262 4.086 4.350 -0.004 0.000 0.193 609 E C 2.279 178.822 176.600 -0.096 0.000 0.997 609 E CA 1.299 57.657 56.400 -0.070 0.000 0.804 609 E CB 0.089 29.757 29.700 -0.054 0.000 0.757 609 E HN 0.141 nan 8.360 nan 0.000 0.448 610 R N 0.304 120.733 120.500 -0.118 0.000 2.096 610 R HA -0.134 4.204 4.340 -0.004 0.000 0.240 610 R C 2.278 178.480 176.300 -0.162 0.000 1.139 610 R CA 1.643 57.658 56.100 -0.141 0.000 0.952 610 R CB -0.735 29.462 30.300 -0.171 0.000 0.854 610 R HN 0.355 nan 8.270 nan 0.000 0.436 611 A N -0.282 122.372 122.820 -0.277 0.000 1.873 611 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 611 A C 2.192 179.546 177.584 -0.385 0.000 1.193 611 A CA 2.254 53.959 52.037 -0.553 0.000 0.629 611 A CB -1.233 17.113 19.000 -1.090 0.000 0.826 611 A HN 0.434 nan 8.150 nan 0.000 0.447 612 S N -0.191 115.384 115.700 -0.207 0.000 2.370 612 S HA -0.089 4.378 4.470 -0.004 0.000 0.226 612 S C 2.135 176.803 174.600 0.115 0.000 1.033 612 S CA 1.829 60.123 58.200 0.157 0.000 1.011 612 S CB -0.573 62.694 63.200 0.111 0.000 0.852 612 S HN 0.960 nan 8.310 nan 0.000 0.457 613 A N 1.287 124.119 122.820 0.021 0.000 1.902 613 A HA 0.101 4.419 4.320 -0.004 0.000 0.217 613 A C 2.236 179.840 177.584 0.032 0.000 1.181 613 A CA 1.603 53.648 52.037 0.014 0.000 0.623 613 A CB -0.631 18.352 19.000 -0.028 0.000 0.818 613 A HN 0.654 nan 8.150 nan 0.000 0.443 614 M N -0.639 118.979 119.600 0.031 0.000 2.618 614 M HA 0.024 4.502 4.480 -0.004 0.000 0.240 614 M C 1.738 178.106 176.300 0.113 0.000 1.123 614 M CA 0.491 55.819 55.300 0.047 0.000 1.060 614 M CB -0.061 32.550 32.600 0.018 0.000 1.535 614 M HN 0.445 nan 8.290 nan 0.000 0.507 615 K N 0.951 121.457 120.400 0.178 0.000 2.189 615 K HA -0.244 4.074 4.320 -0.004 0.000 0.207 615 K C 0.816 177.476 176.600 0.100 0.000 1.046 615 K CA 1.730 58.140 56.287 0.206 0.000 0.928 615 K CB 0.066 32.671 32.500 0.176 0.000 0.720 615 K HN 0.371 nan 8.250 nan 0.000 0.458 616 D N -0.926 119.515 120.400 0.068 0.000 2.277 616 D HA -0.032 4.606 4.640 -0.004 0.000 0.209 616 D C 1.772 178.094 176.300 0.036 0.000 0.970 616 D CA 0.432 54.456 54.000 0.040 0.000 0.874 616 D CB -0.009 40.807 40.800 0.026 0.000 0.982 616 D HN 0.076 nan 8.370 nan 0.000 0.504 617 S N 0.074 115.798 115.700 0.039 0.000 2.420 617 S HA -0.098 4.370 4.470 -0.004 0.000 0.237 617 S C 0.860 175.484 174.600 0.041 0.000 1.023 617 S CA 0.685 58.905 58.200 0.032 0.000 0.991 617 S CB -0.157 63.059 63.200 0.026 0.000 0.792 617 S HN 0.143 nan 8.310 nan 0.000 0.488 618 L N 2.111 123.371 121.223 0.061 0.000 2.282 618 L HA 0.492 4.830 4.340 -0.004 0.000 0.288 618 L C -0.498 176.403 176.870 0.050 0.000 1.033 618 L CA -0.667 54.213 54.840 0.067 0.000 0.807 618 L CB 0.987 43.110 42.059 0.108 0.000 1.209 618 L HN -0.091 nan 8.230 nan 0.000 0.423 619 N N 4.174 122.894 118.700 0.033 0.000 2.408 619 N HA 0.613 5.350 4.740 -0.004 0.000 0.257 619 N C -0.852 174.666 175.510 0.014 0.000 1.064 619 N CA -0.249 52.811 53.050 0.017 0.000 0.952 619 N CB 0.903 39.392 38.487 0.003 0.000 1.093 619 N HN 0.449 nan 8.380 nan 0.000 0.490 620 L N 0.000 121.227 121.223 0.007 0.000 2.949 620 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 620 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 620 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 620 L HN 0.000 nan 8.230 nan 0.000 0.502