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 3ook_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.265 176.300 -0.058 0.000 1.140 247 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 247 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 248 E N 2.467 122.638 120.200 -0.048 0.000 2.342 248 E HA 0.573 4.911 4.350 -0.020 0.000 0.257 248 E C -0.591 175.980 176.600 -0.048 0.000 1.150 248 E CA -0.333 56.034 56.400 -0.055 0.000 0.926 248 E CB 0.802 30.482 29.700 -0.033 0.000 1.074 248 E HN 0.357 nan 8.360 nan 0.000 0.449 249 L N 2.169 123.363 121.223 -0.048 0.000 2.559 249 L HA 0.048 4.376 4.340 -0.020 0.000 0.274 249 L C 0.862 177.723 176.870 -0.014 0.000 1.205 249 L CA -0.186 54.634 54.840 -0.035 0.000 0.907 249 L CB -0.469 41.573 42.059 -0.028 0.000 1.153 249 L HN 0.652 nan 8.230 nan 0.000 0.490 250 T N 0.636 115.181 114.554 -0.016 0.000 2.701 250 T HA 0.145 4.483 4.350 -0.020 0.000 0.303 250 T C -1.686 173.018 174.700 0.007 0.000 1.030 250 T CA -1.402 60.694 62.100 -0.006 0.000 1.010 250 T CB 0.745 69.606 68.868 -0.012 0.000 1.007 250 T HN 0.372 nan 8.240 nan 0.000 0.532 251 P HA -0.006 nan 4.420 nan 0.000 0.217 251 P C 0.871 178.187 177.300 0.027 0.000 1.150 251 P CA 0.944 64.060 63.100 0.027 0.000 0.832 251 P CB -0.077 31.636 31.700 0.021 0.000 0.787 252 D N -0.820 119.585 120.400 0.010 0.000 2.144 252 D HA -0.153 4.475 4.640 -0.020 0.000 0.199 252 D C 2.093 178.395 176.300 0.003 0.000 0.984 252 D CA 1.109 55.110 54.000 0.001 0.000 0.834 252 D CB -0.546 40.248 40.800 -0.010 0.000 0.955 252 D HN 0.299 nan 8.370 nan 0.000 0.465 253 Q N -0.243 119.556 119.800 -0.002 0.000 2.172 253 Q HA -0.093 4.235 4.340 -0.020 0.000 0.200 253 Q C 2.067 178.058 176.000 -0.015 0.000 0.964 253 Q CA 0.685 56.482 55.803 -0.010 0.000 0.855 253 Q CB -0.010 28.714 28.738 -0.023 0.000 0.918 253 Q HN 0.309 nan 8.270 nan 0.000 0.444 254 Q N -0.242 119.559 119.800 0.003 0.000 2.167 254 Q HA -0.115 4.213 4.340 -0.020 0.000 0.202 254 Q C 1.772 177.806 176.000 0.056 0.000 0.970 254 Q CA 1.533 57.334 55.803 -0.003 0.000 0.855 254 Q CB 0.257 29.049 28.738 0.090 0.000 0.911 254 Q HN 0.280 nan 8.270 nan 0.000 0.438 255 T N 0.620 115.236 114.554 0.104 0.000 2.732 255 T HA -0.129 4.209 4.350 -0.020 0.000 0.261 255 T C 1.603 176.378 174.700 0.125 0.000 1.040 255 T CA 0.992 63.175 62.100 0.137 0.000 1.145 255 T CB -0.343 68.565 68.868 0.067 0.000 0.866 255 T HN 0.169 nan 8.240 nan 0.000 0.427 256 L N 1.240 122.499 121.223 0.060 0.000 1.997 256 L HA -0.090 4.239 4.340 -0.020 0.000 0.216 256 L C 2.237 179.183 176.870 0.125 0.000 1.074 256 L CA 1.597 56.482 54.840 0.075 0.000 0.763 256 L CB -0.929 41.149 42.059 0.031 0.000 0.890 256 L HN 0.190 nan 8.230 nan 0.000 0.434 257 L N -0.849 120.393 121.223 0.033 0.000 1.989 257 L HA -0.272 4.056 4.340 -0.020 0.000 0.211 257 L C 2.430 179.307 176.870 0.011 0.000 1.071 257 L CA 2.155 56.979 54.840 -0.026 0.000 0.749 257 L CB -0.942 41.019 42.059 -0.163 0.000 0.890 257 L HN 0.464 nan 8.230 nan 0.000 0.431 258 H N -2.364 116.793 119.070 0.144 0.000 2.387 258 H HA -0.189 4.355 4.556 -0.020 0.000 0.299 258 H C 1.883 177.321 175.328 0.183 0.000 1.090 258 H CA 1.913 58.046 56.048 0.142 0.000 1.332 258 H CB -0.216 29.617 29.762 0.119 0.000 1.386 258 H HN 0.404 nan 8.280 nan 0.000 0.516 259 F N 0.637 120.687 119.950 0.166 0.000 2.134 259 F HA -0.163 4.353 4.527 -0.020 0.000 0.299 259 F C 1.991 177.868 175.800 0.127 0.000 1.097 259 F CA 1.054 59.124 58.000 0.117 0.000 1.264 259 F CB -0.271 38.773 39.000 0.074 0.000 1.001 259 F HN 0.003 nan 8.300 nan 0.000 0.479 260 I N -0.427 120.289 120.570 0.243 0.000 2.226 260 I HA -0.300 3.858 4.170 -0.020 0.000 0.245 260 I C 2.385 178.652 176.117 0.251 0.000 1.100 260 I CA 1.347 62.775 61.300 0.213 0.000 1.374 260 I CB -0.503 37.628 38.000 0.217 0.000 1.057 260 I HN 0.189 nan 8.210 nan 0.000 0.413 261 M N 0.129 119.844 119.600 0.191 0.000 2.159 261 M HA -0.203 4.266 4.480 -0.020 0.000 0.263 261 M C 1.642 178.049 176.300 0.178 0.000 1.063 261 M CA 1.772 57.187 55.300 0.193 0.000 1.110 261 M CB -0.446 32.252 32.600 0.163 0.000 1.374 261 M HN 0.153 nan 8.290 nan 0.000 0.411 262 D N -1.079 119.388 120.400 0.111 0.000 2.123 262 D HA -0.051 4.577 4.640 -0.020 0.000 0.200 262 D C 1.992 178.299 176.300 0.011 0.000 0.976 262 D CA 1.504 55.530 54.000 0.045 0.000 0.831 262 D CB -0.258 40.546 40.800 0.007 0.000 0.974 262 D HN 0.318 nan 8.370 nan 0.000 0.469 263 S N -0.000 115.689 115.700 -0.019 0.000 2.383 263 S HA -0.164 4.294 4.470 -0.020 0.000 0.227 263 S C 1.841 176.580 174.600 0.231 0.000 1.026 263 S CA 0.445 58.671 58.200 0.042 0.000 0.981 263 S CB -0.326 62.840 63.200 -0.056 0.000 0.818 263 S HN 0.313 nan 8.310 nan 0.000 0.472 264 Y N 2.665 123.045 120.300 0.134 0.000 2.373 264 Y HA 0.060 4.598 4.550 -0.020 0.000 0.293 264 Y C 1.855 177.694 175.900 -0.101 0.000 1.129 264 Y CA 0.790 58.820 58.100 -0.118 0.000 1.226 264 Y CB -0.263 38.126 38.460 -0.118 0.000 1.000 264 Y HN 0.143 nan 8.280 nan 0.000 0.549 265 N N 0.155 118.867 118.700 0.021 0.000 2.459 265 N HA -0.104 4.624 4.740 -0.020 0.000 0.181 265 N C 1.122 176.572 175.510 -0.099 0.000 1.046 265 N CA 0.651 53.679 53.050 -0.037 0.000 0.904 265 N CB -0.104 38.400 38.487 0.029 0.000 0.964 265 N HN 0.202 nan 8.380 nan 0.000 0.444 266 K N 0.800 121.138 120.400 -0.103 0.000 2.616 266 K HA -0.040 4.268 4.320 -0.020 0.000 0.192 266 K C 0.573 177.075 176.600 -0.163 0.000 1.031 266 K CA 0.158 56.382 56.287 -0.105 0.000 1.004 266 K CB -0.313 32.142 32.500 -0.074 0.000 0.810 266 K HN 0.382 nan 8.250 nan 0.000 0.497 267 Q N 0.997 120.649 119.800 -0.247 0.000 2.417 267 Q HA 0.053 4.381 4.340 -0.020 0.000 0.241 267 Q C -0.135 175.748 176.000 -0.194 0.000 1.008 267 Q CA -0.113 55.511 55.803 -0.298 0.000 0.901 267 Q CB 0.731 29.179 28.738 -0.483 0.000 1.259 267 Q HN 0.054 nan 8.270 nan 0.000 0.489 268 R N 2.673 123.071 120.500 -0.169 0.000 2.570 268 R HA 0.028 4.356 4.340 -0.020 0.000 0.277 268 R C -0.440 175.795 176.300 -0.109 0.000 1.039 268 R CA -0.307 55.723 56.100 -0.117 0.000 1.065 268 R CB 0.386 30.629 30.300 -0.095 0.000 0.964 268 R HN 0.598 nan 8.270 nan 0.000 0.428 269 M N 6.931 126.482 119.600 -0.082 0.000 2.327 269 M HA 0.034 4.502 4.480 -0.020 0.000 0.353 269 M C -1.670 174.593 176.300 -0.062 0.000 1.539 269 M CA -1.625 53.635 55.300 -0.067 0.000 1.039 269 M CB 0.399 32.970 32.600 -0.048 0.000 1.967 269 M HN 0.484 nan 8.290 nan 0.000 0.459 270 P HA -0.128 nan 4.420 nan 0.000 0.220 270 P C 1.438 178.716 177.300 -0.036 0.000 1.148 270 P CA 0.993 64.058 63.100 -0.059 0.000 0.803 270 P CB 0.078 31.738 31.700 -0.066 0.000 0.782 271 Q N 0.120 119.904 119.800 -0.027 0.000 2.061 271 Q HA -0.253 4.075 4.340 -0.020 0.000 0.204 271 Q C 2.216 178.214 176.000 -0.003 0.000 0.984 271 Q CA 1.624 57.421 55.803 -0.010 0.000 0.846 271 Q CB -0.365 28.367 28.738 -0.010 0.000 0.902 271 Q HN 0.271 nan 8.270 nan 0.000 0.421 272 E N 0.046 120.238 120.200 -0.013 0.000 2.068 272 E HA -0.259 4.079 4.350 -0.020 0.000 0.207 272 E C 1.975 178.573 176.600 -0.004 0.000 1.032 272 E CA 1.966 58.359 56.400 -0.012 0.000 0.839 272 E CB -0.254 29.430 29.700 -0.028 0.000 0.758 272 E HN 0.409 nan 8.360 nan 0.000 0.457 273 I N 0.548 121.109 120.570 -0.014 0.000 2.076 273 I HA -0.319 3.840 4.170 -0.020 0.000 0.237 273 I C 2.890 179.022 176.117 0.024 0.000 1.059 273 I CA 1.965 63.260 61.300 -0.009 0.000 1.317 273 I CB -0.868 37.115 38.000 -0.029 0.000 1.037 273 I HN 0.313 nan 8.210 nan 0.000 0.398 274 T N -1.234 113.335 114.554 0.024 0.000 2.867 274 T HA -0.097 4.241 4.350 -0.020 0.000 0.268 274 T C 1.750 176.485 174.700 0.058 0.000 1.057 274 T CA 1.249 63.375 62.100 0.044 0.000 1.136 274 T CB -0.501 68.386 68.868 0.032 0.000 0.874 274 T HN 0.215 nan 8.240 nan 0.000 0.466 275 N N 1.913 120.644 118.700 0.051 0.000 2.058 275 N HA -0.067 4.661 4.740 -0.020 0.000 0.191 275 N C 1.814 177.369 175.510 0.075 0.000 1.037 275 N CA 1.674 54.758 53.050 0.057 0.000 0.848 275 N CB -0.514 38.000 38.487 0.045 0.000 1.021 275 N HN 0.486 nan 8.380 nan 0.000 0.422 276 K N 1.359 121.814 120.400 0.093 0.000 2.059 276 K HA -0.066 4.243 4.320 -0.020 0.000 0.212 276 K C 1.954 178.717 176.600 0.272 0.000 1.050 276 K CA 1.227 57.614 56.287 0.167 0.000 0.927 276 K CB -0.480 32.079 32.500 0.098 0.000 0.714 276 K HN 0.184 nan 8.250 nan 0.000 0.447 277 I N 0.196 120.882 120.570 0.193 0.000 2.252 277 I HA -0.241 3.917 4.170 -0.020 0.000 0.245 277 I C 2.112 178.302 176.117 0.122 0.000 1.102 277 I CA 1.110 62.535 61.300 0.207 0.000 1.385 277 I CB -0.191 37.908 38.000 0.165 0.000 1.064 277 I HN 0.123 nan 8.210 nan 0.000 0.414 278 L N 0.479 121.736 121.223 0.058 0.000 2.217 278 L HA -0.141 4.187 4.340 -0.020 0.000 0.211 278 L C 2.551 179.385 176.870 -0.060 0.000 1.107 278 L CA 0.848 55.671 54.840 -0.028 0.000 0.783 278 L CB -0.534 41.480 42.059 -0.076 0.000 0.919 278 L HN 0.202 nan 8.230 nan 0.000 0.442 279 K N 1.276 121.663 120.400 -0.022 0.000 1.987 279 K HA -0.178 4.131 4.320 -0.020 0.000 0.216 279 K C 0.436 176.952 176.600 -0.139 0.000 1.051 279 K CA 1.770 58.028 56.287 -0.048 0.000 0.942 279 K CB 0.150 32.659 32.500 0.016 0.000 0.722 279 K HN 0.515 nan 8.250 nan 0.000 0.444 280 E N -1.615 118.418 120.200 -0.278 0.000 2.429 280 E HA 0.498 4.836 4.350 -0.020 0.000 0.276 280 E C -1.787 174.509 176.600 -0.508 0.000 0.953 280 E CA -1.044 55.108 56.400 -0.414 0.000 0.787 280 E CB 1.562 30.960 29.700 -0.502 0.000 1.307 280 E HN 0.160 nan 8.360 nan 0.000 0.458 281 A N 2.040 124.655 122.820 -0.342 0.000 2.415 281 A HA 0.467 4.776 4.320 -0.020 0.000 0.309 281 A C -0.984 176.475 177.584 -0.208 0.000 1.356 281 A CA -0.495 51.429 52.037 -0.188 0.000 0.998 281 A CB -0.713 18.241 19.000 -0.077 0.000 1.145 281 A HN 0.407 nan 8.150 nan 0.000 0.545 282 F N 1.630 121.611 119.950 0.051 0.000 2.378 282 F HA 0.378 4.892 4.527 -0.021 0.000 0.319 282 F C 1.545 177.389 175.800 0.073 0.000 1.155 282 F CA 0.277 58.311 58.000 0.056 0.000 1.157 282 F CB 0.944 39.980 39.000 0.061 0.000 1.252 282 F HN 0.627 nan 8.300 nan 0.000 0.550 283 S N 0.692 116.565 115.700 0.289 0.000 2.614 283 S HA 0.459 4.917 4.470 -0.020 0.000 0.265 283 S C 1.021 175.764 174.600 0.239 0.000 1.303 283 S CA -0.395 57.922 58.200 0.196 0.000 1.000 283 S CB 1.125 64.410 63.200 0.141 0.000 0.935 283 S HN 0.808 nan 8.310 nan 0.000 0.551 284 A N 0.821 123.774 122.820 0.223 0.000 1.940 284 A HA -0.102 4.206 4.320 -0.020 0.000 0.219 284 A C 1.985 179.809 177.584 0.400 0.000 1.176 284 A CA 1.908 54.153 52.037 0.347 0.000 0.631 284 A CB -1.126 18.004 19.000 0.217 0.000 0.814 284 A HN 0.895 nan 8.150 nan 0.000 0.446 285 E N 0.017 120.337 120.200 0.200 0.000 2.072 285 E HA -0.122 4.216 4.350 -0.020 0.000 0.191 285 E C 1.952 178.602 176.600 0.085 0.000 0.985 285 E CA 1.509 57.970 56.400 0.102 0.000 0.801 285 E CB -0.222 29.497 29.700 0.033 0.000 0.750 285 E HN 0.776 nan 8.360 nan 0.000 0.452 286 E N 0.225 120.479 120.200 0.089 0.000 2.152 286 E HA -0.062 4.276 4.350 -0.020 0.000 0.192 286 E C 1.636 178.188 176.600 -0.081 0.000 0.983 286 E CA 0.582 56.974 56.400 -0.013 0.000 0.818 286 E CB 0.006 29.720 29.700 0.024 0.000 0.758 286 E HN 0.176 nan 8.360 nan 0.000 0.467 287 N N 0.397 119.141 118.700 0.075 0.000 2.270 287 N HA -0.119 4.609 4.740 -0.020 0.000 0.181 287 N C 1.551 176.988 175.510 -0.123 0.000 1.016 287 N CA 0.673 53.775 53.050 0.086 0.000 0.870 287 N CB -0.175 38.542 38.487 0.383 0.000 0.979 287 N HN 0.124 nan 8.380 nan 0.000 0.431 288 F N 1.510 121.251 119.950 -0.347 0.000 2.146 288 F HA -0.083 4.432 4.527 -0.020 0.000 0.298 288 F C 2.144 177.614 175.800 -0.551 0.000 1.096 288 F CA 0.686 58.192 58.000 -0.823 0.000 1.275 288 F CB -0.308 38.236 39.000 -0.760 0.000 1.008 288 F HN -0.084 nan 8.300 nan 0.000 0.480 289 L N 0.444 121.488 121.223 -0.298 0.000 2.046 289 L HA -0.159 4.169 4.340 -0.020 0.000 0.208 289 L C 2.187 178.844 176.870 -0.355 0.000 1.077 289 L CA 1.764 56.420 54.840 -0.307 0.000 0.747 289 L CB -0.701 41.258 42.059 -0.167 0.000 0.896 289 L HN 0.225 nan 8.230 nan 0.000 0.432 290 I N -1.230 119.142 120.570 -0.329 0.000 2.179 290 I HA -0.297 3.861 4.170 -0.020 0.000 0.242 290 I C 2.355 178.271 176.117 -0.334 0.000 1.088 290 I CA 1.265 62.383 61.300 -0.303 0.000 1.357 290 I CB -0.413 37.415 38.000 -0.288 0.000 1.051 290 I HN 0.332 nan 8.210 nan 0.000 0.409 291 L N 0.752 121.708 121.223 -0.445 0.000 2.012 291 L HA -0.234 4.095 4.340 -0.020 0.000 0.210 291 L C 2.728 179.271 176.870 -0.545 0.000 1.073 291 L CA 2.673 57.200 54.840 -0.521 0.000 0.748 291 L CB -1.124 40.477 42.059 -0.763 0.000 0.891 291 L HN 0.467 nan 8.230 nan 0.000 0.431 292 T N -3.579 110.575 114.554 -0.666 0.000 2.833 292 T HA -0.201 4.137 4.350 -0.020 0.000 0.269 292 T C 1.853 176.357 174.700 -0.326 0.000 1.054 292 T CA 1.295 63.071 62.100 -0.540 0.000 1.135 292 T CB -0.560 67.942 68.868 -0.610 0.000 0.869 292 T HN 0.516 nan 8.240 nan 0.000 0.466 293 E N 0.588 120.617 120.200 -0.285 0.000 2.076 293 E HA -0.050 4.289 4.350 -0.020 0.000 0.190 293 E C 2.217 178.720 176.600 -0.162 0.000 0.979 293 E CA 0.786 57.070 56.400 -0.192 0.000 0.807 293 E CB -0.196 29.397 29.700 -0.180 0.000 0.761 293 E HN 0.410 nan 8.360 nan 0.000 0.454 294 M N 0.367 119.856 119.600 -0.186 0.000 2.117 294 M HA -0.090 4.378 4.480 -0.020 0.000 0.262 294 M C 2.362 178.599 176.300 -0.105 0.000 1.065 294 M CA 1.377 56.593 55.300 -0.141 0.000 1.114 294 M CB -1.064 31.440 32.600 -0.160 0.000 1.361 294 M HN 0.112 nan 8.290 nan 0.000 0.408 295 A N -0.451 122.271 122.820 -0.163 0.000 1.968 295 A HA -0.092 4.216 4.320 -0.020 0.000 0.217 295 A C 2.274 179.854 177.584 -0.007 0.000 1.169 295 A CA 1.922 53.897 52.037 -0.103 0.000 0.638 295 A CB -0.910 17.927 19.000 -0.272 0.000 0.812 295 A HN 0.466 nan 8.150 nan 0.000 0.446 296 T N 0.222 114.738 114.554 -0.063 0.000 2.812 296 T HA -0.131 4.207 4.350 -0.020 0.000 0.264 296 T C 1.974 176.665 174.700 -0.014 0.000 1.042 296 T CA 1.216 63.301 62.100 -0.025 0.000 1.140 296 T CB -0.403 68.433 68.868 -0.054 0.000 0.870 296 T HN 0.683 nan 8.240 nan 0.000 0.445 297 N N 0.678 119.358 118.700 -0.034 0.000 2.166 297 N HA -0.205 4.523 4.740 -0.020 0.000 0.186 297 N C 1.906 177.392 175.510 -0.041 0.000 1.019 297 N CA 0.995 54.019 53.050 -0.043 0.000 0.856 297 N CB -0.266 38.187 38.487 -0.057 0.000 0.993 297 N HN 0.495 nan 8.380 nan 0.000 0.426 298 H N 0.934 119.957 119.070 -0.079 0.000 2.321 298 H HA -0.068 4.477 4.556 -0.019 0.000 0.300 298 H C 2.039 177.337 175.328 -0.050 0.000 1.087 298 H CA 1.673 57.674 56.048 -0.077 0.000 1.319 298 H CB 0.048 29.763 29.762 -0.079 0.000 1.379 298 H HN 0.058 nan 8.280 nan 0.000 0.501 299 V N 1.422 121.355 119.914 0.032 0.000 2.332 299 V HA -0.289 3.819 4.120 -0.020 0.000 0.248 299 V C 2.651 178.704 176.094 -0.069 0.000 1.055 299 V CA 2.088 64.393 62.300 0.009 0.000 1.038 299 V CB -0.620 31.246 31.823 0.071 0.000 0.651 299 V HN 0.449 nan 8.190 nan 0.000 0.450 300 Q N -0.507 119.254 119.800 -0.066 0.000 2.061 300 Q HA -0.177 4.152 4.340 -0.020 0.000 0.204 300 Q C 2.349 178.289 176.000 -0.100 0.000 0.984 300 Q CA 1.940 57.702 55.803 -0.068 0.000 0.846 300 Q CB -0.363 28.342 28.738 -0.055 0.000 0.902 300 Q HN 0.547 nan 8.270 nan 0.000 0.421 301 V N 0.675 120.493 119.914 -0.159 0.000 2.427 301 V HA -0.218 3.890 4.120 -0.020 0.000 0.248 301 V C 2.094 178.078 176.094 -0.184 0.000 1.051 301 V CA 1.177 63.364 62.300 -0.189 0.000 1.048 301 V CB -0.385 31.285 31.823 -0.256 0.000 0.666 301 V HN 0.281 nan 8.190 nan 0.000 0.456 302 L N -0.133 120.936 121.223 -0.257 0.000 2.056 302 L HA -0.103 4.225 4.340 -0.020 0.000 0.207 302 L C 2.371 179.212 176.870 -0.049 0.000 1.078 302 L CA 1.745 56.496 54.840 -0.150 0.000 0.749 302 L CB -0.385 41.568 42.059 -0.178 0.000 0.901 302 L HN 0.139 nan 8.230 nan 0.000 0.433 303 V N -0.411 119.458 119.914 -0.075 0.000 2.287 303 V HA -0.271 3.838 4.120 -0.020 0.000 0.248 303 V C 2.622 178.667 176.094 -0.082 0.000 1.053 303 V CA 1.798 64.052 62.300 -0.078 0.000 1.027 303 V CB -0.739 31.057 31.823 -0.046 0.000 0.646 303 V HN 0.438 nan 8.190 nan 0.000 0.447 304 E N -0.308 119.862 120.200 -0.050 0.000 2.051 304 E HA -0.205 4.133 4.350 -0.020 0.000 0.192 304 E C 1.972 178.559 176.600 -0.022 0.000 0.991 304 E CA 1.431 57.810 56.400 -0.035 0.000 0.799 304 E CB -0.543 29.139 29.700 -0.031 0.000 0.748 304 E HN 0.650 nan 8.360 nan 0.000 0.449 305 F N 1.941 121.805 119.950 -0.144 0.000 2.134 305 F HA -0.183 4.333 4.527 -0.020 0.000 0.299 305 F C 2.201 177.911 175.800 -0.149 0.000 1.097 305 F CA 1.717 59.642 58.000 -0.125 0.000 1.264 305 F CB -0.392 38.550 39.000 -0.097 0.000 1.001 305 F HN -0.080 nan 8.300 nan 0.000 0.479 306 T N 0.521 114.908 114.554 -0.278 0.000 2.708 306 T HA -0.193 4.145 4.350 -0.020 0.000 0.266 306 T C 1.874 176.166 174.700 -0.681 0.000 1.037 306 T CA 1.813 63.552 62.100 -0.602 0.000 1.146 306 T CB -0.268 68.223 68.868 -0.629 0.000 0.865 306 T HN 0.213 nan 8.240 nan 0.000 0.435 307 K N 0.821 121.005 120.400 -0.360 0.000 2.209 307 K HA -0.015 4.293 4.320 -0.020 0.000 0.204 307 K C 2.136 178.736 176.600 -0.000 0.000 1.048 307 K CA 0.960 57.207 56.287 -0.065 0.000 0.940 307 K CB 0.005 32.505 32.500 0.000 0.000 0.729 307 K HN 0.229 nan 8.250 nan 0.000 0.451 308 K N 0.460 120.807 120.400 -0.088 0.000 2.426 308 K HA 0.098 4.406 4.320 -0.020 0.000 0.193 308 K C -0.013 176.633 176.600 0.076 0.000 1.028 308 K CA -0.003 56.288 56.287 0.006 0.000 1.047 308 K CB 0.183 32.611 32.500 -0.121 0.000 0.821 308 K HN 0.078 nan 8.250 nan 0.000 0.513 309 L N 3.253 124.414 121.223 -0.103 0.000 2.477 309 L HA 0.093 4.422 4.340 -0.020 0.000 0.272 309 L C -2.202 174.726 176.870 0.097 0.000 1.157 309 L CA -1.976 52.827 54.840 -0.062 0.000 0.889 309 L CB 0.025 41.968 42.059 -0.193 0.000 1.158 309 L HN -0.207 nan 8.230 nan 0.000 0.473 310 P HA -0.050 nan 4.420 nan 0.000 0.256 310 P C 0.842 178.173 177.300 0.052 0.000 1.173 310 P CA 0.994 64.111 63.100 0.027 0.000 0.768 310 P CB 0.493 32.169 31.700 -0.040 0.000 0.758 311 G N 3.000 111.831 108.800 0.051 0.000 2.217 311 G HA2 -0.383 3.565 3.960 -0.020 0.000 0.246 311 G HA3 -0.383 3.565 3.960 -0.020 0.000 0.246 311 G C 0.835 175.769 174.900 0.057 0.000 0.990 311 G CA 0.149 45.274 45.100 0.040 0.000 0.627 311 G HN 0.487 nan 8.290 nan 0.000 0.522 312 F N 1.750 121.689 119.950 -0.019 0.000 2.126 312 F HA -0.106 4.409 4.527 -0.020 0.000 0.299 312 F C 2.771 178.555 175.800 -0.028 0.000 1.096 312 F CA 2.693 60.678 58.000 -0.025 0.000 1.255 312 F CB 0.024 39.000 39.000 -0.040 0.000 0.997 312 F HN 0.260 nan 8.300 nan 0.000 0.479 313 Q N -0.440 119.396 119.800 0.060 0.000 2.170 313 Q HA -0.184 4.144 4.340 -0.020 0.000 0.203 313 Q C 2.337 178.291 176.000 -0.077 0.000 0.976 313 Q CA 2.053 57.846 55.803 -0.016 0.000 0.858 313 Q CB -1.239 27.532 28.738 0.054 0.000 0.907 313 Q HN 0.602 nan 8.270 nan 0.000 0.433 314 T N -1.796 112.722 114.554 -0.060 0.000 3.035 314 T HA 0.040 4.378 4.350 -0.020 0.000 0.268 314 T C 1.150 175.806 174.700 -0.073 0.000 1.109 314 T CA 0.003 62.078 62.100 -0.043 0.000 1.119 314 T CB -0.236 68.616 68.868 -0.025 0.000 0.900 314 T HN 0.004 nan 8.240 nan 0.000 0.503 315 L N 2.204 123.322 121.223 -0.175 0.000 2.464 315 L HA 0.234 4.562 4.340 -0.020 0.000 0.264 315 L C 0.923 177.731 176.870 -0.104 0.000 1.199 315 L CA -0.645 54.083 54.840 -0.188 0.000 0.818 315 L CB 0.205 42.050 42.059 -0.356 0.000 1.102 315 L HN 0.328 nan 8.230 nan 0.000 0.473 316 D N 0.315 120.685 120.400 -0.051 0.000 2.488 316 D HA -0.123 4.505 4.640 -0.020 0.000 0.238 316 D C 0.873 177.207 176.300 0.058 0.000 1.138 316 D CA -0.058 53.957 54.000 0.024 0.000 0.873 316 D CB 0.793 41.591 40.800 -0.002 0.000 1.183 316 D HN 0.475 nan 8.370 nan 0.000 0.458 317 H N 2.827 121.847 119.070 -0.084 0.000 2.352 317 H HA -0.116 4.428 4.556 -0.020 0.000 0.299 317 H C 1.475 176.776 175.328 -0.045 0.000 1.097 317 H CA 1.331 57.339 56.048 -0.067 0.000 1.311 317 H CB 0.267 30.007 29.762 -0.037 0.000 1.377 317 H HN 0.495 nan 8.280 nan 0.000 0.504 318 E N 0.249 120.502 120.200 0.088 0.000 2.152 318 E HA -0.101 4.237 4.350 -0.020 0.000 0.192 318 E C 1.693 178.311 176.600 0.031 0.000 0.983 318 E CA 0.737 57.164 56.400 0.045 0.000 0.818 318 E CB -0.095 29.624 29.700 0.032 0.000 0.758 318 E HN 0.518 nan 8.360 nan 0.000 0.467 319 D N 0.784 121.191 120.400 0.012 0.000 2.149 319 D HA -0.098 4.530 4.640 -0.020 0.000 0.201 319 D C 1.949 178.246 176.300 -0.005 0.000 0.972 319 D CA 0.661 54.664 54.000 0.005 0.000 0.835 319 D CB -0.110 40.676 40.800 -0.022 0.000 0.966 319 D HN 0.236 nan 8.370 nan 0.000 0.476 320 Q N 0.011 119.757 119.800 -0.089 0.000 2.077 320 Q HA -0.152 4.177 4.340 -0.020 0.000 0.206 320 Q C 2.402 178.498 176.000 0.161 0.000 0.989 320 Q CA 0.970 56.722 55.803 -0.086 0.000 0.853 320 Q CB -0.094 28.482 28.738 -0.269 0.000 0.907 320 Q HN 0.358 nan 8.270 nan 0.000 0.418 321 I N 0.287 120.905 120.570 0.080 0.000 2.202 321 I HA -0.249 3.909 4.170 -0.020 0.000 0.242 321 I C 2.386 178.547 176.117 0.074 0.000 1.091 321 I CA 1.041 62.386 61.300 0.074 0.000 1.368 321 I CB -0.325 37.698 38.000 0.039 0.000 1.058 321 I HN 0.133 nan 8.210 nan 0.000 0.410 322 A N 0.510 123.375 122.820 0.074 0.000 1.969 322 A HA -0.118 4.190 4.320 -0.020 0.000 0.218 322 A C 2.302 179.949 177.584 0.104 0.000 1.169 322 A CA 1.246 53.339 52.037 0.093 0.000 0.635 322 A CB -0.741 18.335 19.000 0.127 0.000 0.810 322 A HN 0.366 nan 8.150 nan 0.000 0.445 323 L N -0.948 120.351 121.223 0.127 0.000 2.027 323 L HA -0.152 4.176 4.340 -0.020 0.000 0.206 323 L C 2.625 179.565 176.870 0.116 0.000 1.074 323 L CA 1.120 56.049 54.840 0.148 0.000 0.745 323 L CB -0.420 41.793 42.059 0.257 0.000 0.898 323 L HN 0.392 nan 8.230 nan 0.000 0.433 324 L N -0.168 121.129 121.223 0.124 0.000 2.027 324 L HA -0.239 4.090 4.340 -0.020 0.000 0.206 324 L C 2.698 179.574 176.870 0.011 0.000 1.074 324 L CA 1.375 56.247 54.840 0.054 0.000 0.745 324 L CB -0.245 41.851 42.059 0.061 0.000 0.898 324 L HN 0.234 nan 8.230 nan 0.000 0.433 325 K N -0.169 120.240 120.400 0.015 0.000 2.097 325 K HA -0.123 4.186 4.320 -0.020 0.000 0.205 325 K C 1.851 178.418 176.600 -0.054 0.000 1.050 325 K CA 1.386 57.657 56.287 -0.028 0.000 0.938 325 K CB -0.276 32.219 32.500 -0.008 0.000 0.718 325 K HN 0.294 nan 8.250 nan 0.000 0.442 326 G N -0.535 108.264 108.800 -0.002 0.000 2.534 326 G HA2 -0.177 3.772 3.960 -0.020 0.000 0.217 326 G HA3 -0.177 3.772 3.960 -0.020 0.000 0.217 326 G C 1.311 176.182 174.900 -0.047 0.000 1.128 326 G CA 0.898 45.992 45.100 -0.010 0.000 0.784 326 G HN 0.488 nan 8.290 nan 0.000 0.542 327 S N -0.860 114.818 115.700 -0.037 0.000 2.549 327 S HA 0.506 4.964 4.470 -0.020 0.000 0.225 327 S C 2.336 176.910 174.600 -0.044 0.000 1.039 327 S CA 0.975 59.161 58.200 -0.023 0.000 0.942 327 S CB 0.284 63.503 63.200 0.032 0.000 0.881 327 S HN 0.391 nan 8.310 nan 0.000 0.503 328 A N 2.182 124.949 122.820 -0.088 0.000 1.917 328 A HA -0.026 4.282 4.320 -0.020 0.000 0.219 328 A C 2.249 179.737 177.584 -0.159 0.000 1.182 328 A CA 2.155 54.141 52.037 -0.085 0.000 0.633 328 A CB -1.225 17.710 19.000 -0.109 0.000 0.819 328 A HN 0.451 nan 8.150 nan 0.000 0.448 329 V N -0.305 119.378 119.914 -0.385 0.000 2.358 329 V HA -0.236 3.872 4.120 -0.020 0.000 0.246 329 V C 2.402 178.448 176.094 -0.081 0.000 1.047 329 V CA 2.198 64.197 62.300 -0.503 0.000 1.035 329 V CB -0.815 30.430 31.823 -0.964 0.000 0.658 329 V HN 0.642 nan 8.190 nan 0.000 0.452 330 E N 0.364 120.552 120.200 -0.020 0.000 2.051 330 E HA -0.215 4.123 4.350 -0.020 0.000 0.192 330 E C 2.329 179.012 176.600 0.139 0.000 0.991 330 E CA 1.402 57.865 56.400 0.106 0.000 0.799 330 E CB -0.354 29.377 29.700 0.051 0.000 0.748 330 E HN 0.588 nan 8.360 nan 0.000 0.449 331 A N 1.302 124.182 122.820 0.099 0.000 1.933 331 A HA -0.186 4.122 4.320 -0.020 0.000 0.218 331 A C 2.118 179.737 177.584 0.058 0.000 1.175 331 A CA 1.212 53.344 52.037 0.158 0.000 0.628 331 A CB -0.392 18.739 19.000 0.219 0.000 0.814 331 A HN 0.201 nan 8.150 nan 0.000 0.444 332 M N -1.299 118.200 119.600 -0.168 0.000 2.132 332 M HA -0.077 4.391 4.480 -0.020 0.000 0.263 332 M C 1.795 177.837 176.300 -0.429 0.000 1.065 332 M CA 1.718 56.634 55.300 -0.640 0.000 1.122 332 M CB -0.804 31.461 32.600 -0.559 0.000 1.365 332 M HN 0.390 nan 8.290 nan 0.000 0.411 333 F N 0.195 120.100 119.950 -0.075 0.000 2.234 333 F HA -0.207 4.310 4.527 -0.018 0.000 0.299 333 F C 2.191 178.105 175.800 0.189 0.000 1.087 333 F CA 0.920 58.921 58.000 0.002 0.000 1.340 333 F CB -0.936 37.942 39.000 -0.203 0.000 1.031 333 F HN 0.155 nan 8.300 nan 0.000 0.500 334 L N 0.262 121.688 121.223 0.338 0.000 2.056 334 L HA -0.118 4.211 4.340 -0.020 0.000 0.207 334 L C 2.507 179.492 176.870 0.193 0.000 1.078 334 L CA 1.612 56.681 54.840 0.383 0.000 0.749 334 L CB -0.747 41.525 42.059 0.355 0.000 0.901 334 L HN -0.064 nan 8.230 nan 0.000 0.433 335 R N -0.524 120.020 120.500 0.073 0.000 2.081 335 R HA -0.082 4.246 4.340 -0.020 0.000 0.235 335 R C 2.271 178.489 176.300 -0.137 0.000 1.131 335 R CA 1.935 58.018 56.100 -0.029 0.000 0.960 335 R CB -0.878 29.410 30.300 -0.019 0.000 0.856 335 R HN 0.433 nan 8.270 nan 0.000 0.436 336 S N 0.216 115.813 115.700 -0.172 0.000 2.368 336 S HA -0.109 4.349 4.470 -0.020 0.000 0.225 336 S C 1.951 176.284 174.600 -0.446 0.000 1.030 336 S CA 1.161 59.204 58.200 -0.263 0.000 0.999 336 S CB -0.473 62.595 63.200 -0.219 0.000 0.844 336 S HN 0.561 nan 8.310 nan 0.000 0.459 337 A N 1.403 124.015 122.820 -0.348 0.000 1.902 337 A HA -0.192 4.116 4.320 -0.020 0.000 0.217 337 A C 2.046 179.554 177.584 -0.126 0.000 1.181 337 A CA 1.835 53.695 52.037 -0.295 0.000 0.623 337 A CB -0.675 18.383 19.000 0.097 0.000 0.818 337 A HN 0.615 nan 8.150 nan 0.000 0.443 338 E N -0.160 119.909 120.200 -0.219 0.000 2.023 338 E HA -0.201 4.137 4.350 -0.020 0.000 0.196 338 E C 1.876 178.307 176.600 -0.282 0.000 1.003 338 E CA 1.576 57.637 56.400 -0.566 0.000 0.809 338 E CB -0.287 28.836 29.700 -0.962 0.000 0.755 338 E HN 0.620 nan 8.360 nan 0.000 0.449 339 I N 0.482 120.927 120.570 -0.208 0.000 2.335 339 I HA -0.249 3.909 4.170 -0.020 0.000 0.251 339 I C 2.278 178.367 176.117 -0.047 0.000 1.129 339 I CA 0.891 62.120 61.300 -0.119 0.000 1.402 339 I CB -0.287 37.650 38.000 -0.105 0.000 1.069 339 I HN 0.219 nan 8.210 nan 0.000 0.424 340 F N 1.933 121.759 119.950 -0.206 0.000 2.171 340 F HA -0.184 4.332 4.527 -0.018 0.000 0.300 340 F C 2.068 177.851 175.800 -0.029 0.000 1.090 340 F CA 1.621 59.546 58.000 -0.126 0.000 1.293 340 F CB -0.195 38.646 39.000 -0.265 0.000 1.013 340 F HN 0.108 nan 8.300 nan 0.000 0.486 341 N N 0.481 119.215 118.700 0.057 0.000 2.322 341 N HA -0.005 4.723 4.740 -0.020 0.000 0.194 341 N C -0.051 175.456 175.510 -0.005 0.000 1.126 341 N CA 0.065 53.136 53.050 0.035 0.000 0.845 341 N CB 0.089 38.674 38.487 0.164 0.000 0.976 341 N HN 0.130 nan 8.380 nan 0.000 0.475 342 K N 1.679 122.051 120.400 -0.046 0.000 2.379 342 K HA 0.055 4.364 4.320 -0.020 0.000 0.284 342 K C 0.035 176.606 176.600 -0.048 0.000 1.044 342 K CA -0.210 56.052 56.287 -0.041 0.000 0.974 342 K CB 0.508 32.975 32.500 -0.056 0.000 0.962 342 K HN -0.207 nan 8.250 nan 0.000 0.474 343 K N 3.331 123.712 120.400 -0.030 0.000 2.451 343 K HA 0.145 4.453 4.320 -0.020 0.000 0.280 343 K C -0.722 175.847 176.600 -0.053 0.000 1.020 343 K CA 0.491 56.754 56.287 -0.040 0.000 1.008 343 K CB 0.164 32.648 32.500 -0.027 0.000 0.917 343 K HN 0.456 nan 8.250 nan 0.000 0.478 344 L N 4.926 126.108 121.223 -0.068 0.000 2.303 344 L HA 0.573 4.901 4.340 -0.020 0.000 0.256 344 L C -1.983 174.789 176.870 -0.164 0.000 1.034 344 L CA -2.470 52.314 54.840 -0.093 0.000 0.832 344 L CB 1.868 43.912 42.059 -0.024 0.000 1.403 344 L HN 0.603 nan 8.230 nan 0.000 0.419 345 P HA 0.026 nan 4.420 nan 0.000 0.271 345 P C -0.543 176.627 177.300 -0.217 0.000 1.244 345 P CA -0.303 62.574 63.100 -0.372 0.000 0.793 345 P CB 0.426 31.736 31.700 -0.650 0.000 0.984 346 S N 0.099 115.738 115.700 -0.102 0.000 2.593 346 S HA 0.231 4.689 4.470 -0.020 0.000 0.300 346 S C 1.609 176.258 174.600 0.082 0.000 1.267 346 S CA 1.129 59.322 58.200 -0.011 0.000 1.065 346 S CB -1.220 61.976 63.200 -0.007 0.000 0.807 346 S HN 0.883 nan 8.310 nan 0.000 0.499 347 G N 4.564 113.408 108.800 0.072 0.000 2.302 347 G HA2 -0.326 3.623 3.960 -0.020 0.000 0.263 347 G HA3 -0.326 3.623 3.960 -0.020 0.000 0.263 347 G C 0.668 175.637 174.900 0.115 0.000 0.995 347 G CA 1.034 46.185 45.100 0.085 0.000 0.622 347 G HN 0.820 nan 8.290 nan 0.000 0.538 348 H N 1.008 120.057 119.070 -0.034 0.000 2.321 348 H HA 0.074 4.619 4.556 -0.020 0.000 0.300 348 H C 2.935 178.229 175.328 -0.056 0.000 1.087 348 H CA 2.003 58.030 56.048 -0.036 0.000 1.319 348 H CB -0.341 29.399 29.762 -0.036 0.000 1.379 348 H HN 0.456 nan 8.280 nan 0.000 0.501 349 S N 0.129 115.850 115.700 0.035 0.000 2.382 349 S HA -0.145 4.313 4.470 -0.020 0.000 0.228 349 S C 1.571 176.114 174.600 -0.094 0.000 1.027 349 S CA 1.482 59.616 58.200 -0.110 0.000 0.991 349 S CB -0.158 62.939 63.200 -0.171 0.000 0.823 349 S HN 0.453 nan 8.310 nan 0.000 0.469 350 D N 0.817 121.198 120.400 -0.032 0.000 2.144 350 D HA -0.004 4.624 4.640 -0.020 0.000 0.200 350 D C 1.782 178.081 176.300 -0.002 0.000 0.978 350 D CA 0.375 54.367 54.000 -0.014 0.000 0.833 350 D CB -0.192 40.605 40.800 -0.005 0.000 0.961 350 D HN 0.165 nan 8.370 nan 0.000 0.470 351 L N 0.151 121.369 121.223 -0.008 0.000 2.044 351 L HA 0.018 4.346 4.340 -0.020 0.000 0.205 351 L C 1.970 178.858 176.870 0.029 0.000 1.075 351 L CA 1.152 55.983 54.840 -0.015 0.000 0.747 351 L CB -0.763 41.247 42.059 -0.081 0.000 0.903 351 L HN 0.053 nan 8.230 nan 0.000 0.435 352 L N -0.024 121.222 121.223 0.038 0.000 2.013 352 L HA -0.266 4.062 4.340 -0.020 0.000 0.212 352 L C 2.482 179.500 176.870 0.246 0.000 1.073 352 L CA 2.358 57.264 54.840 0.110 0.000 0.753 352 L CB -0.771 41.323 42.059 0.058 0.000 0.890 352 L HN 0.564 nan 8.230 nan 0.000 0.432 353 E N -0.664 119.682 120.200 0.242 0.000 2.051 353 E HA -0.247 4.091 4.350 -0.020 0.000 0.192 353 E C 2.084 178.787 176.600 0.173 0.000 0.991 353 E CA 1.299 57.900 56.400 0.335 0.000 0.799 353 E CB -0.269 29.513 29.700 0.137 0.000 0.748 353 E HN 0.627 nan 8.360 nan 0.000 0.449 354 A N 1.194 124.064 122.820 0.083 0.000 1.933 354 A HA -0.144 4.164 4.320 -0.020 0.000 0.218 354 A C 2.182 179.836 177.584 0.117 0.000 1.175 354 A CA 1.163 53.237 52.037 0.060 0.000 0.628 354 A CB -0.394 18.620 19.000 0.024 0.000 0.814 354 A HN 0.135 nan 8.150 nan 0.000 0.444 355 R N -0.422 120.163 120.500 0.141 0.000 2.075 355 R HA -0.019 4.309 4.340 -0.020 0.000 0.232 355 R C 1.980 178.422 176.300 0.236 0.000 1.126 355 R CA 1.431 57.628 56.100 0.161 0.000 0.963 355 R CB -0.714 29.672 30.300 0.144 0.000 0.858 355 R HN 0.639 nan 8.270 nan 0.000 0.435 356 I N 0.114 120.884 120.570 0.333 0.000 2.252 356 I HA -0.211 3.947 4.170 -0.020 0.000 0.245 356 I C 2.763 179.110 176.117 0.384 0.000 1.102 356 I CA 0.929 62.471 61.300 0.403 0.000 1.385 356 I CB -0.275 38.038 38.000 0.521 0.000 1.064 356 I HN 0.081 nan 8.210 nan 0.000 0.414 357 R N 1.113 121.872 120.500 0.432 0.000 2.091 357 R HA -0.132 4.196 4.340 -0.020 0.000 0.238 357 R C 0.999 177.391 176.300 0.153 0.000 1.136 357 R CA 1.455 57.750 56.100 0.324 0.000 0.959 357 R CB -0.044 30.353 30.300 0.163 0.000 0.856 357 R HN 0.397 nan 8.270 nan 0.000 0.437 358 N N -0.094 118.682 118.700 0.127 0.000 2.321 358 N HA -0.001 4.727 4.740 -0.020 0.000 0.242 358 N C 0.583 176.147 175.510 0.090 0.000 1.141 358 N CA 0.337 53.432 53.050 0.074 0.000 0.864 358 N CB 1.236 39.761 38.487 0.064 0.000 1.100 358 N HN 0.240 nan 8.380 nan 0.000 0.510 359 S N -0.739 115.027 115.700 0.111 0.000 2.436 359 S HA 0.108 4.566 4.470 -0.020 0.000 0.228 359 S C 1.563 176.246 174.600 0.139 0.000 1.014 359 S CA 1.049 59.380 58.200 0.218 0.000 0.950 359 S CB 0.243 63.665 63.200 0.369 0.000 0.784 359 S HN 0.382 nan 8.310 nan 0.000 0.504 360 G N 0.687 109.296 108.800 -0.317 0.000 2.367 360 G HA2 -0.127 3.821 3.960 -0.020 0.000 0.181 360 G HA3 -0.127 3.821 3.960 -0.020 0.000 0.181 360 G C 0.014 174.041 174.900 -1.456 0.000 1.000 360 G CA -0.234 44.434 45.100 -0.720 0.000 0.693 360 G HN 0.598 nan 8.290 nan 0.000 0.480 361 I N 2.434 122.063 120.570 -1.569 0.000 2.752 361 I HA 0.452 4.610 4.170 -0.020 0.000 0.287 361 I C 1.018 176.945 176.117 -0.318 0.000 1.188 361 I CA 0.115 60.846 61.300 -0.948 0.000 1.427 361 I CB 1.017 38.733 38.000 -0.472 0.000 1.365 361 I HN 0.167 nan 8.210 nan 0.000 0.585 362 S N 4.659 120.337 115.700 -0.035 0.000 2.562 362 S HA 0.001 4.459 4.470 -0.020 0.000 0.281 362 S C 0.967 175.566 174.600 -0.000 0.000 1.333 362 S CA -0.463 57.758 58.200 0.034 0.000 1.052 362 S CB 0.494 63.794 63.200 0.166 0.000 0.884 362 S HN 0.751 nan 8.310 nan 0.000 0.506 363 D N 3.115 123.482 120.400 -0.056 0.000 2.158 363 D HA -0.204 4.424 4.640 -0.020 0.000 0.197 363 D C 1.710 177.939 176.300 -0.117 0.000 0.995 363 D CA 1.751 55.715 54.000 -0.060 0.000 0.846 363 D CB -0.303 40.464 40.800 -0.057 0.000 0.941 363 D HN 0.903 nan 8.370 nan 0.000 0.456 364 E N -0.163 119.878 120.200 -0.266 0.000 2.267 364 E HA -0.203 4.135 4.350 -0.020 0.000 0.197 364 E C 1.234 177.492 176.600 -0.570 0.000 0.998 364 E CA 0.954 57.073 56.400 -0.469 0.000 0.830 364 E CB -0.387 28.921 29.700 -0.655 0.000 0.751 364 E HN 0.411 nan 8.360 nan 0.000 0.491 365 Y N 0.198 120.498 120.300 0.000 0.000 2.507 365 Y HA 0.268 4.813 4.550 -0.009 0.000 0.263 365 Y C 1.960 177.861 175.900 0.001 0.000 1.093 365 Y CA -0.579 57.532 58.100 0.019 0.000 1.285 365 Y CB 0.010 38.505 38.460 0.058 0.000 1.115 365 Y HN -0.059 nan 8.280 nan 0.000 0.533 366 I N 0.006 120.640 120.570 0.107 0.000 2.069 366 I HA -0.397 3.761 4.170 -0.020 0.000 0.237 366 I C 2.195 178.414 176.117 0.170 0.000 1.053 366 I CA 2.188 63.567 61.300 0.132 0.000 1.311 366 I CB -0.605 37.496 38.000 0.169 0.000 1.030 366 I HN 0.177 nan 8.210 nan 0.000 0.398 367 T N 1.306 115.937 114.554 0.128 0.000 2.652 367 T HA -0.108 4.231 4.350 -0.020 0.000 0.267 367 T C -0.508 174.256 174.700 0.107 0.000 1.039 367 T CA 1.866 64.041 62.100 0.124 0.000 1.153 367 T CB -1.493 67.414 68.868 0.065 0.000 0.863 367 T HN 0.335 nan 8.240 nan 0.000 0.428 368 P HA -0.054 nan 4.420 nan 0.000 0.217 368 P C 1.727 179.137 177.300 0.183 0.000 1.150 368 P CA 1.056 64.217 63.100 0.101 0.000 0.832 368 P CB -0.196 31.542 31.700 0.063 0.000 0.787 369 M N -1.568 118.070 119.600 0.063 0.000 2.086 369 M HA -0.144 4.324 4.480 -0.020 0.000 0.261 369 M C 1.890 177.741 176.300 -0.748 0.000 1.067 369 M CA 2.004 57.070 55.300 -0.391 0.000 1.116 369 M CB -0.427 31.826 32.600 -0.580 0.000 1.348 369 M HN -0.236 nan 8.290 nan 0.000 0.407 370 F N 0.436 120.169 119.950 -0.362 0.000 2.259 370 F HA -0.126 4.387 4.527 -0.022 0.000 0.298 370 F C 2.862 178.598 175.800 -0.106 0.000 1.088 370 F CA 1.552 59.365 58.000 -0.311 0.000 1.358 370 F CB -0.813 38.117 39.000 -0.117 0.000 1.040 370 F HN 0.337 nan 8.300 nan 0.000 0.505 371 S N -0.443 115.355 115.700 0.163 0.000 2.406 371 S HA -0.224 4.234 4.470 -0.020 0.000 0.228 371 S C 1.963 176.683 174.600 0.201 0.000 1.020 371 S CA 0.744 59.045 58.200 0.169 0.000 0.965 371 S CB -1.319 61.964 63.200 0.138 0.000 0.798 371 S HN 0.348 nan 8.310 nan 0.000 0.488 372 F N 1.927 121.933 119.950 0.093 0.000 2.186 372 F HA 0.008 4.523 4.527 -0.020 0.000 0.299 372 F C 2.064 178.026 175.800 0.270 0.000 1.090 372 F CA 0.824 58.935 58.000 0.185 0.000 1.307 372 F CB -0.495 38.710 39.000 0.342 0.000 1.019 372 F HN 0.066 nan 8.300 nan 0.000 0.489 373 Y N 0.989 121.267 120.300 -0.038 0.000 2.224 373 Y HA -0.145 4.395 4.550 -0.016 0.000 0.289 373 Y C 2.393 178.306 175.900 0.023 0.000 1.146 373 Y CA 1.094 59.102 58.100 -0.154 0.000 1.182 373 Y CB -1.204 36.946 38.460 -0.517 0.000 0.983 373 Y HN 0.129 nan 8.280 nan 0.000 0.524 374 K N -0.082 120.469 120.400 0.252 0.000 2.103 374 K HA -0.105 4.203 4.320 -0.020 0.000 0.204 374 K C 2.332 179.015 176.600 0.139 0.000 1.052 374 K CA 1.397 57.832 56.287 0.247 0.000 0.945 374 K CB -0.221 32.420 32.500 0.235 0.000 0.722 374 K HN 0.318 nan 8.250 nan 0.000 0.443 375 S N 1.307 117.050 115.700 0.072 0.000 2.382 375 S HA -0.111 4.348 4.470 -0.020 0.000 0.228 375 S C 2.019 176.606 174.600 -0.021 0.000 1.027 375 S CA 0.739 58.957 58.200 0.030 0.000 0.991 375 S CB -0.280 62.944 63.200 0.039 0.000 0.823 375 S HN 0.073 nan 8.310 nan 0.000 0.469 376 I N 2.716 123.215 120.570 -0.118 0.000 2.226 376 I HA -0.056 4.103 4.170 -0.020 0.000 0.245 376 I C 2.817 178.969 176.117 0.058 0.000 1.100 376 I CA 1.443 62.690 61.300 -0.087 0.000 1.374 376 I CB -2.043 35.852 38.000 -0.176 0.000 1.057 376 I HN 0.514 nan 8.210 nan 0.000 0.413 377 G N 0.438 109.308 108.800 0.117 0.000 2.418 377 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.217 377 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.217 377 G C 1.515 176.480 174.900 0.109 0.000 1.158 377 G CA 0.366 45.555 45.100 0.149 0.000 0.771 377 G HN 0.420 nan 8.290 nan 0.000 0.545 378 E N -0.120 120.136 120.200 0.093 0.000 2.267 378 E HA -0.003 4.335 4.350 -0.020 0.000 0.197 378 E C 2.200 178.848 176.600 0.079 0.000 0.998 378 E CA 0.281 56.727 56.400 0.078 0.000 0.830 378 E CB -0.104 29.638 29.700 0.071 0.000 0.751 378 E HN 0.404 nan 8.360 nan 0.000 0.491 379 L N 0.455 121.729 121.223 0.085 0.000 2.558 379 L HA 0.040 4.369 4.340 -0.020 0.000 0.225 379 L C 0.301 177.253 176.870 0.136 0.000 1.128 379 L CA -0.005 54.915 54.840 0.134 0.000 0.868 379 L CB -0.026 42.089 42.059 0.092 0.000 1.006 379 L HN -0.039 nan 8.230 nan 0.000 0.454 380 K N 1.409 121.862 120.400 0.088 0.000 3.602 380 K HA -0.210 4.099 4.320 -0.020 0.000 0.274 380 K C -0.012 176.622 176.600 0.057 0.000 0.864 380 K CA 0.717 57.047 56.287 0.072 0.000 0.682 380 K CB -1.256 31.270 32.500 0.043 0.000 1.576 380 K HN 0.402 nan 8.250 nan 0.000 0.447 381 M N 0.736 120.352 119.600 0.026 0.000 2.249 381 M HA -0.032 4.436 4.480 -0.020 0.000 0.340 381 M C 1.430 177.712 176.300 -0.031 0.000 1.166 381 M CA 0.681 55.912 55.300 -0.114 0.000 1.115 381 M CB 0.421 32.647 32.600 -0.622 0.000 1.606 381 M HN 0.342 nan 8.290 nan 0.000 0.448 382 T N -0.775 113.770 114.554 -0.015 0.000 2.847 382 T HA 0.179 4.517 4.350 -0.020 0.000 0.279 382 T C 0.964 175.752 174.700 0.147 0.000 0.984 382 T CA -0.738 61.404 62.100 0.071 0.000 0.988 382 T CB 0.917 69.812 68.868 0.045 0.000 1.040 382 T HN 0.812 nan 8.240 nan 0.000 0.528 383 Q N 0.679 120.596 119.800 0.194 0.000 2.181 383 Q HA -0.185 4.143 4.340 -0.020 0.000 0.205 383 Q C 1.639 177.704 176.000 0.109 0.000 0.980 383 Q CA 1.598 57.540 55.803 0.231 0.000 0.862 383 Q CB -0.336 28.507 28.738 0.175 0.000 0.905 383 Q HN 0.848 nan 8.270 nan 0.000 0.429 384 E N 1.492 121.727 120.200 0.059 0.000 2.274 384 E HA -0.139 4.199 4.350 -0.020 0.000 0.194 384 E C 1.457 178.044 176.600 -0.021 0.000 0.996 384 E CA 0.971 57.379 56.400 0.014 0.000 0.840 384 E CB -0.108 29.612 29.700 0.034 0.000 0.772 384 E HN 0.635 nan 8.360 nan 0.000 0.491 385 E N 0.241 120.424 120.200 -0.029 0.000 2.046 385 E HA -0.121 4.217 4.350 -0.020 0.000 0.190 385 E C 1.814 178.321 176.600 -0.155 0.000 0.982 385 E CA 0.906 57.253 56.400 -0.089 0.000 0.800 385 E CB -0.248 29.380 29.700 -0.120 0.000 0.756 385 E HN 0.253 nan 8.360 nan 0.000 0.449 386 Y N 0.740 120.974 120.300 -0.111 0.000 2.224 386 Y HA -0.197 4.341 4.550 -0.020 0.000 0.289 386 Y C 2.349 177.935 175.900 -0.524 0.000 1.146 386 Y CA 1.121 59.105 58.100 -0.193 0.000 1.182 386 Y CB -0.550 37.850 38.460 -0.101 0.000 0.983 386 Y HN 0.059 nan 8.280 nan 0.000 0.524 387 A N -0.074 122.359 122.820 -0.646 0.000 1.855 387 A HA -0.128 4.180 4.320 -0.020 0.000 0.215 387 A C 2.246 179.706 177.584 -0.207 0.000 1.191 387 A CA 1.556 53.031 52.037 -0.938 0.000 0.613 387 A CB -1.077 17.595 19.000 -0.546 0.000 0.829 387 A HN 0.436 nan 8.150 nan 0.000 0.442 388 L N -1.233 119.948 121.223 -0.070 0.000 2.056 388 L HA -0.141 4.187 4.340 -0.020 0.000 0.207 388 L C 2.493 179.403 176.870 0.067 0.000 1.078 388 L CA 0.796 55.664 54.840 0.046 0.000 0.749 388 L CB -0.453 41.635 42.059 0.049 0.000 0.901 388 L HN 0.343 nan 8.230 nan 0.000 0.433 389 L N -0.525 120.714 121.223 0.027 0.000 2.079 389 L HA -0.201 4.127 4.340 -0.020 0.000 0.210 389 L C 2.505 179.439 176.870 0.106 0.000 1.081 389 L CA 1.946 56.819 54.840 0.056 0.000 0.752 389 L CB -0.702 41.374 42.059 0.029 0.000 0.896 389 L HN 0.222 nan 8.230 nan 0.000 0.433 390 T N -0.911 113.707 114.554 0.106 0.000 2.737 390 T HA -0.134 4.204 4.350 -0.020 0.000 0.265 390 T C 1.920 176.796 174.700 0.294 0.000 1.038 390 T CA 1.191 63.404 62.100 0.187 0.000 1.144 390 T CB -0.445 68.504 68.868 0.136 0.000 0.866 390 T HN 0.452 nan 8.240 nan 0.000 0.434 391 A N 1.124 124.159 122.820 0.358 0.000 1.902 391 A HA -0.025 4.283 4.320 -0.020 0.000 0.217 391 A C 2.277 179.955 177.584 0.156 0.000 1.181 391 A CA 1.252 53.458 52.037 0.282 0.000 0.623 391 A CB -0.819 18.309 19.000 0.213 0.000 0.818 391 A HN 0.515 nan 8.150 nan 0.000 0.443 392 I N -0.708 119.944 120.570 0.136 0.000 2.315 392 I HA -0.192 3.966 4.170 -0.020 0.000 0.248 392 I C 2.325 178.500 176.117 0.097 0.000 1.117 392 I CA 0.856 62.219 61.300 0.106 0.000 1.404 392 I CB -0.209 37.849 38.000 0.097 0.000 1.071 392 I HN 0.150 nan 8.210 nan 0.000 0.419 393 V N 1.059 121.039 119.914 0.110 0.000 2.295 393 V HA -0.276 3.833 4.120 -0.020 0.000 0.246 393 V C 2.280 178.430 176.094 0.094 0.000 1.049 393 V CA 1.978 64.337 62.300 0.098 0.000 1.024 393 V CB -0.342 31.552 31.823 0.118 0.000 0.648 393 V HN 0.318 nan 8.190 nan 0.000 0.447 394 I N -0.508 120.130 120.570 0.114 0.000 2.202 394 I HA -0.185 3.974 4.170 -0.020 0.000 0.242 394 I C 1.512 177.692 176.117 0.105 0.000 1.091 394 I CA 1.466 62.822 61.300 0.094 0.000 1.368 394 I CB -0.176 37.866 38.000 0.070 0.000 1.058 394 I HN 0.189 nan 8.210 nan 0.000 0.410 395 L N 0.874 122.162 121.223 0.108 0.000 2.862 395 L HA 0.126 4.455 4.340 -0.020 0.000 0.240 395 L C 0.275 177.200 176.870 0.091 0.000 1.283 395 L CA -0.194 54.718 54.840 0.120 0.000 1.117 395 L CB -0.597 41.531 42.059 0.116 0.000 1.444 395 L HN 0.042 nan 8.230 nan 0.000 0.456 396 S N 1.701 117.448 115.700 0.079 0.000 2.448 396 S HA 0.167 4.625 4.470 -0.020 0.000 0.279 396 S C -1.245 173.384 174.600 0.049 0.000 1.195 396 S CA -0.967 57.266 58.200 0.056 0.000 1.051 396 S CB 1.015 64.240 63.200 0.042 0.000 0.948 396 S HN 0.171 nan 8.310 nan 0.000 0.493 397 P HA -0.032 nan 4.420 nan 0.000 0.224 397 P C 0.374 177.683 177.300 0.016 0.000 1.157 397 P CA 0.650 63.768 63.100 0.030 0.000 0.799 397 P CB -0.092 31.624 31.700 0.027 0.000 0.809 398 D N 0.234 120.640 120.400 0.009 0.000 2.977 398 D HA 0.020 4.648 4.640 -0.020 0.000 0.241 398 D C 0.147 176.438 176.300 -0.015 0.000 1.206 398 D CA -0.079 53.918 54.000 -0.005 0.000 0.902 398 D CB -0.418 40.379 40.800 -0.006 0.000 1.131 398 D HN -0.023 nan 8.370 nan 0.000 0.447 399 R N 0.506 120.999 120.500 -0.011 0.000 2.589 399 R HA 0.229 4.557 4.340 -0.020 0.000 0.293 399 R C -0.416 175.854 176.300 -0.051 0.000 0.963 399 R CA -0.743 55.346 56.100 -0.017 0.000 0.905 399 R CB 1.149 31.461 30.300 0.019 0.000 1.144 399 R HN 0.111 nan 8.270 nan 0.000 0.459 400 Q N 2.654 122.384 119.800 -0.116 0.000 2.330 400 Q HA -0.020 4.309 4.340 -0.020 0.000 0.279 400 Q C -0.594 175.261 176.000 -0.242 0.000 1.024 400 Q CA 0.724 56.338 55.803 -0.315 0.000 0.900 400 Q CB 0.234 28.683 28.738 -0.481 0.000 1.221 400 Q HN 0.753 nan 8.270 nan 0.000 0.396 401 Y N 0.091 120.393 120.300 0.004 0.000 4.943 401 Y HA -0.237 4.300 4.550 -0.020 0.000 0.258 401 Y C -0.296 175.607 175.900 0.006 0.000 0.930 401 Y CA -0.099 58.004 58.100 0.005 0.000 1.902 401 Y CB -1.635 36.829 38.460 0.006 0.000 1.386 401 Y HN 0.494 nan 8.280 nan 0.000 0.558 402 I N 2.359 122.981 120.570 0.086 0.000 2.379 402 I HA 0.050 4.208 4.170 -0.020 0.000 0.290 402 I C 1.374 177.516 176.117 0.042 0.000 1.063 402 I CA -0.062 61.275 61.300 0.061 0.000 1.351 402 I CB 1.204 39.228 38.000 0.040 0.000 1.410 402 I HN 0.297 nan 8.210 nan 0.000 0.505 403 K N 3.192 123.617 120.400 0.043 0.000 1.980 403 K HA -0.090 4.218 4.320 -0.020 0.000 0.208 403 K C 0.374 176.983 176.600 0.015 0.000 1.043 403 K CA 1.014 57.318 56.287 0.029 0.000 0.938 403 K CB 0.079 32.595 32.500 0.028 0.000 0.724 403 K HN 0.442 nan 8.250 nan 0.000 0.438 404 D N 0.860 121.265 120.400 0.010 0.000 2.524 404 D HA 0.098 4.726 4.640 -0.020 0.000 0.222 404 D C 0.504 176.807 176.300 0.004 0.000 1.142 404 D CA -0.028 53.974 54.000 0.003 0.000 0.973 404 D CB 0.293 41.091 40.800 -0.004 0.000 1.025 404 D HN 0.023 nan 8.370 nan 0.000 0.519 405 R N 1.066 121.570 120.500 0.007 0.000 2.096 405 R HA -0.109 4.219 4.340 -0.020 0.000 0.235 405 R C 1.763 178.069 176.300 0.010 0.000 1.127 405 R CA 0.707 56.813 56.100 0.010 0.000 0.968 405 R CB 0.104 30.409 30.300 0.007 0.000 0.861 405 R HN 0.376 nan 8.270 nan 0.000 0.440 406 E N 1.307 121.510 120.200 0.006 0.000 2.077 406 E HA -0.181 4.157 4.350 -0.020 0.000 0.193 406 E C 1.815 178.419 176.600 0.006 0.000 0.989 406 E CA 1.570 57.974 56.400 0.006 0.000 0.800 406 E CB -0.032 29.669 29.700 0.003 0.000 0.746 406 E HN 0.300 nan 8.360 nan 0.000 0.452 407 A N 0.708 123.528 122.820 0.001 0.000 1.908 407 A HA -0.142 4.167 4.320 -0.020 0.000 0.218 407 A C 2.576 180.162 177.584 0.003 0.000 1.181 407 A CA 1.772 53.806 52.037 -0.004 0.000 0.627 407 A CB -0.668 18.322 19.000 -0.016 0.000 0.818 407 A HN 0.205 nan 8.150 nan 0.000 0.445 408 V N -0.172 119.749 119.914 0.011 0.000 2.358 408 V HA -0.243 3.865 4.120 -0.020 0.000 0.246 408 V C 2.331 178.447 176.094 0.037 0.000 1.047 408 V CA 2.140 64.459 62.300 0.031 0.000 1.035 408 V CB -0.946 30.901 31.823 0.039 0.000 0.658 408 V HN 0.624 nan 8.190 nan 0.000 0.452 409 E N 0.334 120.551 120.200 0.028 0.000 2.058 409 E HA -0.266 4.073 4.350 -0.020 0.000 0.194 409 E C 2.275 178.892 176.600 0.028 0.000 0.997 409 E CA 1.469 57.886 56.400 0.029 0.000 0.801 409 E CB -0.212 29.501 29.700 0.021 0.000 0.746 409 E HN 0.559 nan 8.360 nan 0.000 0.450 410 K N 0.263 120.675 120.400 0.020 0.000 2.152 410 K HA -0.146 4.162 4.320 -0.020 0.000 0.206 410 K C 2.030 178.643 176.600 0.022 0.000 1.048 410 K CA 1.007 57.304 56.287 0.016 0.000 0.933 410 K CB -0.037 32.467 32.500 0.008 0.000 0.721 410 K HN 0.167 nan 8.250 nan 0.000 0.447 411 L N -0.015 121.228 121.223 0.032 0.000 2.249 411 L HA -0.039 4.289 4.340 -0.020 0.000 0.207 411 L C 2.618 179.520 176.870 0.053 0.000 1.090 411 L CA 0.613 55.480 54.840 0.044 0.000 0.802 411 L CB -0.247 41.850 42.059 0.063 0.000 0.947 411 L HN 0.223 nan 8.230 nan 0.000 0.453 412 Q N 0.657 120.491 119.800 0.057 0.000 2.137 412 Q HA -0.181 4.147 4.340 -0.020 0.000 0.198 412 Q C 1.905 177.943 176.000 0.062 0.000 0.960 412 Q CA 1.210 57.052 55.803 0.066 0.000 0.847 412 Q CB 0.223 29.002 28.738 0.067 0.000 0.915 412 Q HN 0.487 nan 8.270 nan 0.000 0.448 413 E N 0.192 120.422 120.200 0.049 0.000 2.070 413 E HA -0.208 4.130 4.350 -0.020 0.000 0.197 413 E C -0.931 175.687 176.600 0.030 0.000 1.004 413 E CA 1.721 58.146 56.400 0.041 0.000 0.805 413 E CB -0.653 29.064 29.700 0.028 0.000 0.744 413 E HN 0.441 nan 8.360 nan 0.000 0.451 414 P HA -0.128 nan 4.420 nan 0.000 0.220 414 P C 1.069 178.380 177.300 0.019 0.000 1.148 414 P CA 1.054 64.161 63.100 0.011 0.000 0.803 414 P CB 0.052 31.757 31.700 0.008 0.000 0.782 415 L N -1.806 119.442 121.223 0.042 0.000 2.131 415 L HA -0.071 4.257 4.340 -0.020 0.000 0.206 415 L C 2.422 179.337 176.870 0.074 0.000 1.087 415 L CA 0.966 55.842 54.840 0.059 0.000 0.767 415 L CB -0.900 41.205 42.059 0.077 0.000 0.917 415 L HN -0.078 nan 8.230 nan 0.000 0.441 416 L N -0.262 121.018 121.223 0.094 0.000 2.046 416 L HA -0.232 4.097 4.340 -0.020 0.000 0.208 416 L C 2.240 179.098 176.870 -0.020 0.000 1.077 416 L CA 1.161 56.093 54.840 0.155 0.000 0.747 416 L CB -0.569 41.604 42.059 0.190 0.000 0.896 416 L HN 0.281 nan 8.230 nan 0.000 0.432 417 D N -0.440 119.926 120.400 -0.056 0.000 2.097 417 D HA -0.162 4.467 4.640 -0.020 0.000 0.195 417 D C 2.317 178.534 176.300 -0.137 0.000 0.989 417 D CA 1.127 55.050 54.000 -0.127 0.000 0.827 417 D CB -0.413 40.344 40.800 -0.071 0.000 0.966 417 D HN 0.053 nan 8.370 nan 0.000 0.456 418 V N 0.938 120.811 119.914 -0.068 0.000 2.287 418 V HA -0.229 3.879 4.120 -0.020 0.000 0.248 418 V C 2.475 178.535 176.094 -0.058 0.000 1.053 418 V CA 1.252 63.521 62.300 -0.052 0.000 1.027 418 V CB -0.522 31.294 31.823 -0.013 0.000 0.646 418 V HN 0.141 nan 8.190 nan 0.000 0.447 419 L N -0.053 121.160 121.223 -0.017 0.000 2.012 419 L HA -0.239 4.089 4.340 -0.020 0.000 0.210 419 L C 2.538 179.367 176.870 -0.068 0.000 1.073 419 L CA 2.502 57.373 54.840 0.052 0.000 0.748 419 L CB -0.858 41.338 42.059 0.228 0.000 0.891 419 L HN 0.451 nan 8.230 nan 0.000 0.431 420 Q N -0.586 118.922 119.800 -0.487 0.000 2.045 420 Q HA -0.280 4.048 4.340 -0.020 0.000 0.206 420 Q C 2.322 178.129 176.000 -0.321 0.000 0.991 420 Q CA 2.266 57.573 55.803 -0.827 0.000 0.851 420 Q CB -0.151 27.883 28.738 -1.173 0.000 0.911 420 Q HN 0.471 nan 8.270 nan 0.000 0.418 421 K N -0.019 120.237 120.400 -0.241 0.000 2.032 421 K HA -0.163 4.145 4.320 -0.020 0.000 0.209 421 K C 2.169 178.674 176.600 -0.157 0.000 1.048 421 K CA 1.496 57.683 56.287 -0.167 0.000 0.927 421 K CB -0.230 32.187 32.500 -0.138 0.000 0.712 421 K HN 0.319 nan 8.250 nan 0.000 0.441 422 L N 0.400 121.553 121.223 -0.116 0.000 2.083 422 L HA -0.257 4.072 4.340 -0.020 0.000 0.209 422 L C 2.501 179.356 176.870 -0.025 0.000 1.083 422 L CA 0.983 55.769 54.840 -0.091 0.000 0.752 422 L CB -0.451 41.640 42.059 0.054 0.000 0.899 422 L HN 0.350 nan 8.230 nan 0.000 0.433 423 C N -0.688 118.645 119.300 0.054 0.000 2.448 423 C HA -0.098 4.350 4.460 -0.020 0.000 0.280 423 C C 2.634 177.669 174.990 0.075 0.000 1.398 423 C CA 0.513 59.633 59.018 0.171 0.000 1.774 423 C CB -0.616 27.305 27.740 0.301 0.000 1.888 423 C HN 0.385 nan 8.230 nan 0.000 0.519 424 K N 0.416 120.804 120.400 -0.020 0.000 2.244 424 K HA 0.254 4.563 4.320 -0.020 0.000 0.200 424 K C 1.581 178.133 176.600 -0.080 0.000 1.052 424 K CA 0.668 56.931 56.287 -0.041 0.000 0.980 424 K CB -0.027 32.435 32.500 -0.062 0.000 0.838 424 K HN 0.373 nan 8.250 nan 0.000 0.481 425 I N 0.218 120.682 120.570 -0.176 0.000 2.235 425 I HA -0.187 3.971 4.170 -0.020 0.000 0.241 425 I C 1.561 177.556 176.117 -0.204 0.000 1.085 425 I CA 1.020 62.162 61.300 -0.262 0.000 1.378 425 I CB -0.143 37.582 38.000 -0.459 0.000 1.076 425 I HN 0.212 nan 8.210 nan 0.000 0.415 426 H N 0.156 119.222 119.070 -0.006 0.000 2.548 426 H HA 0.226 4.770 4.556 -0.020 0.000 0.265 426 H C 0.542 175.845 175.328 -0.042 0.000 0.969 426 H CA 0.503 56.542 56.048 -0.016 0.000 1.155 426 H CB 0.167 29.923 29.762 -0.010 0.000 1.394 426 H HN 0.408 nan 8.280 nan 0.000 0.570 427 Q N 0.308 120.126 119.800 0.031 0.000 2.903 427 Q HA 0.160 4.488 4.340 -0.020 0.000 0.342 427 Q C -2.192 173.801 176.000 -0.012 0.000 0.808 427 Q CA -1.382 54.401 55.803 -0.034 0.000 1.004 427 Q CB 1.545 30.180 28.738 -0.172 0.000 1.470 427 Q HN 0.212 nan 8.270 nan 0.000 0.387 428 P HA -0.171 nan 4.420 nan 0.000 0.230 428 P C 1.115 178.420 177.300 0.007 0.000 1.158 428 P CA 0.864 63.966 63.100 0.004 0.000 0.769 428 P CB 0.250 31.950 31.700 0.001 0.000 0.807 429 E N -0.378 119.823 120.200 0.001 0.000 2.150 429 E HA -0.133 4.205 4.350 -0.020 0.000 0.193 429 E C 0.385 176.992 176.600 0.011 0.000 0.985 429 E CA 1.019 57.420 56.400 0.003 0.000 0.814 429 E CB -0.797 28.900 29.700 -0.004 0.000 0.752 429 E HN 0.144 nan 8.360 nan 0.000 0.466 430 N N 1.766 120.474 118.700 0.014 0.000 2.626 430 N HA 0.154 4.882 4.740 -0.020 0.000 0.242 430 N C -2.022 173.536 175.510 0.080 0.000 1.005 430 N CA -2.371 50.706 53.050 0.046 0.000 0.905 430 N CB 1.649 40.169 38.487 0.056 0.000 1.128 430 N HN -0.181 nan 8.380 nan 0.000 0.512 431 P HA -0.075 nan 4.420 nan 0.000 0.229 431 P C 0.546 177.909 177.300 0.106 0.000 1.160 431 P CA 0.962 64.108 63.100 0.076 0.000 0.777 431 P CB 0.581 32.311 31.700 0.050 0.000 0.814 432 Q N -1.546 118.317 119.800 0.105 0.000 2.451 432 Q HA -0.108 4.220 4.340 -0.020 0.000 0.206 432 Q C 1.898 177.972 176.000 0.123 0.000 0.947 432 Q CA 0.198 56.060 55.803 0.099 0.000 0.937 432 Q CB -0.539 28.240 28.738 0.068 0.000 1.025 432 Q HN 0.377 nan 8.270 nan 0.000 0.511 433 H N 0.374 119.483 119.070 0.064 0.000 2.321 433 H HA -0.232 4.313 4.556 -0.020 0.000 0.295 433 H C 1.556 176.936 175.328 0.086 0.000 1.102 433 H CA 2.085 58.170 56.048 0.062 0.000 1.266 433 H CB -0.231 29.568 29.762 0.061 0.000 1.363 433 H HN 0.297 nan 8.280 nan 0.000 0.492 434 F N 0.541 120.468 119.950 -0.039 0.000 2.134 434 F HA -0.122 4.394 4.527 -0.018 0.000 0.299 434 F C 2.493 178.241 175.800 -0.087 0.000 1.097 434 F CA 1.521 59.470 58.000 -0.086 0.000 1.264 434 F CB -0.938 38.050 39.000 -0.020 0.000 1.001 434 F HN 0.259 nan 8.300 nan 0.000 0.479 435 A N -0.558 122.176 122.820 -0.143 0.000 1.902 435 A HA -0.207 4.101 4.320 -0.020 0.000 0.217 435 A C 2.358 179.815 177.584 -0.211 0.000 1.181 435 A CA 1.775 53.694 52.037 -0.197 0.000 0.623 435 A CB -1.671 17.310 19.000 -0.032 0.000 0.818 435 A HN 0.562 nan 8.150 nan 0.000 0.443 436 C N -0.711 118.493 119.300 -0.159 0.000 2.425 436 C HA -0.019 4.430 4.460 -0.020 0.000 0.277 436 C C 2.626 177.500 174.990 -0.194 0.000 1.280 436 C CA 0.883 59.821 59.018 -0.134 0.000 1.744 436 C CB -1.475 26.219 27.740 -0.078 0.000 1.989 436 C HN 0.615 nan 8.230 nan 0.000 0.491 437 L N 0.225 121.256 121.223 -0.319 0.000 2.056 437 L HA -0.134 4.194 4.340 -0.020 0.000 0.207 437 L C 2.541 179.269 176.870 -0.237 0.000 1.078 437 L CA 1.335 56.000 54.840 -0.291 0.000 0.749 437 L CB -0.658 41.197 42.059 -0.341 0.000 0.901 437 L HN 0.370 nan 8.230 nan 0.000 0.433 438 L N -0.342 120.661 121.223 -0.367 0.000 2.191 438 L HA -0.143 4.185 4.340 -0.020 0.000 0.212 438 L C 2.584 179.366 176.870 -0.147 0.000 1.103 438 L CA 1.191 55.854 54.840 -0.295 0.000 0.769 438 L CB -1.088 40.718 42.059 -0.422 0.000 0.908 438 L HN 0.347 nan 8.230 nan 0.000 0.438 439 G N -0.293 108.434 108.800 -0.121 0.000 2.402 439 G HA2 -0.194 3.755 3.960 -0.020 0.000 0.216 439 G HA3 -0.194 3.755 3.960 -0.020 0.000 0.216 439 G C 1.677 176.587 174.900 0.017 0.000 1.162 439 G CA 0.038 45.109 45.100 -0.048 0.000 0.777 439 G HN 0.165 nan 8.290 nan 0.000 0.539 440 R N 0.315 120.845 120.500 0.050 0.000 2.120 440 R HA 0.078 4.406 4.340 -0.020 0.000 0.234 440 R C 2.544 178.989 176.300 0.242 0.000 1.123 440 R CA 0.424 56.652 56.100 0.213 0.000 0.975 440 R CB -1.009 29.404 30.300 0.190 0.000 0.866 440 R HN 0.382 nan 8.270 nan 0.000 0.446 441 L N 0.805 122.091 121.223 0.104 0.000 2.083 441 L HA -0.157 4.171 4.340 -0.020 0.000 0.209 441 L C 2.569 179.449 176.870 0.016 0.000 1.083 441 L CA 1.974 56.854 54.840 0.067 0.000 0.752 441 L CB -1.025 41.046 42.059 0.021 0.000 0.899 441 L HN 0.342 nan 8.230 nan 0.000 0.433 442 T N -3.568 110.984 114.554 -0.003 0.000 2.821 442 T HA -0.225 4.113 4.350 -0.020 0.000 0.267 442 T C 1.671 176.333 174.700 -0.063 0.000 1.046 442 T CA 1.161 63.243 62.100 -0.030 0.000 1.139 442 T CB -0.168 68.685 68.868 -0.026 0.000 0.871 442 T HN 0.333 nan 8.240 nan 0.000 0.454 443 E N 0.449 120.620 120.200 -0.048 0.000 2.152 443 E HA 0.011 4.349 4.350 -0.020 0.000 0.192 443 E C 2.220 178.590 176.600 -0.383 0.000 0.983 443 E CA 0.382 56.700 56.400 -0.137 0.000 0.818 443 E CB -0.184 29.535 29.700 0.033 0.000 0.758 443 E HN 0.500 nan 8.360 nan 0.000 0.467 444 L N 0.526 121.565 121.223 -0.305 0.000 2.079 444 L HA -0.205 4.123 4.340 -0.020 0.000 0.210 444 L C 2.586 179.313 176.870 -0.239 0.000 1.081 444 L CA 1.224 55.859 54.840 -0.342 0.000 0.752 444 L CB -0.189 41.828 42.059 -0.071 0.000 0.896 444 L HN 0.130 nan 8.230 nan 0.000 0.433 445 R N -0.757 119.623 120.500 -0.200 0.000 2.159 445 R HA -0.166 4.162 4.340 -0.020 0.000 0.237 445 R C 2.202 178.304 176.300 -0.329 0.000 1.131 445 R CA 1.785 57.761 56.100 -0.206 0.000 0.982 445 R CB -0.414 29.806 30.300 -0.132 0.000 0.868 445 R HN 0.559 nan 8.270 nan 0.000 0.453 446 T N -1.852 112.479 114.554 -0.373 0.000 2.881 446 T HA -0.121 4.217 4.350 -0.020 0.000 0.270 446 T C 1.387 175.846 174.700 -0.402 0.000 1.068 446 T CA 0.978 62.885 62.100 -0.321 0.000 1.131 446 T CB -0.265 68.363 68.868 -0.400 0.000 0.871 446 T HN 0.080 nan 8.240 nan 0.000 0.479 447 F N 2.064 121.848 119.950 -0.276 0.000 2.661 447 F HA 0.279 4.793 4.527 -0.021 0.000 0.298 447 F C 2.189 177.884 175.800 -0.175 0.000 1.137 447 F CA -0.257 57.547 58.000 -0.327 0.000 1.454 447 F CB -0.663 37.906 39.000 -0.719 0.000 1.103 447 F HN 0.184 nan 8.300 nan 0.000 0.577 448 N N -0.461 118.165 118.700 -0.124 0.000 2.376 448 N HA -0.099 4.630 4.740 -0.020 0.000 0.177 448 N C 1.540 177.002 175.510 -0.081 0.000 1.024 448 N CA 0.849 53.883 53.050 -0.027 0.000 0.893 448 N CB -0.501 37.869 38.487 -0.195 0.000 0.980 448 N HN 0.395 nan 8.380 nan 0.000 0.439 449 H N -0.146 118.903 119.070 -0.036 0.000 2.352 449 H HA 0.001 4.546 4.556 -0.018 0.000 0.299 449 H C 0.524 175.583 175.328 -0.449 0.000 1.097 449 H CA 1.343 57.256 56.048 -0.225 0.000 1.311 449 H CB 0.054 29.699 29.762 -0.195 0.000 1.377 449 H HN 0.370 nan 8.280 nan 0.000 0.504 450 H N 0.061 119.186 119.070 0.092 0.000 2.505 450 H HA 0.044 4.591 4.556 -0.015 0.000 0.260 450 H C 1.041 176.350 175.328 -0.032 0.000 1.168 450 H CA 0.084 56.156 56.048 0.041 0.000 0.945 450 H CB 0.119 30.008 29.762 0.210 0.000 1.800 450 H HN 0.702 nan 8.280 nan 0.000 0.586 451 H N -0.370 118.767 119.070 0.111 0.000 2.321 451 H HA -0.034 4.511 4.556 -0.018 0.000 0.300 451 H C 1.879 177.423 175.328 0.359 0.000 1.087 451 H CA 1.220 57.400 56.048 0.219 0.000 1.319 451 H CB -0.069 29.702 29.762 0.015 0.000 1.379 451 H HN 0.265 nan 8.280 nan 0.000 0.501 452 A N 1.517 124.358 122.820 0.035 0.000 1.902 452 A HA -0.184 4.124 4.320 -0.020 0.000 0.217 452 A C 2.252 179.903 177.584 0.112 0.000 1.181 452 A CA 1.702 53.811 52.037 0.121 0.000 0.623 452 A CB -0.426 18.546 19.000 -0.046 0.000 0.818 452 A HN 0.521 nan 8.150 nan 0.000 0.443 453 E N -0.766 119.479 120.200 0.076 0.000 2.204 453 E HA -0.108 4.230 4.350 -0.020 0.000 0.194 453 E C 1.915 178.530 176.600 0.025 0.000 0.989 453 E CA 1.099 57.566 56.400 0.110 0.000 0.824 453 E CB -0.310 29.531 29.700 0.235 0.000 0.756 453 E HN 0.660 nan 8.360 nan 0.000 0.477 454 M N -0.137 119.374 119.600 -0.149 0.000 2.117 454 M HA -0.137 4.332 4.480 -0.020 0.000 0.262 454 M C 1.687 178.141 176.300 0.256 0.000 1.065 454 M CA 1.346 56.521 55.300 -0.208 0.000 1.114 454 M CB 0.069 32.638 32.600 -0.051 0.000 1.361 454 M HN 0.150 nan 8.290 nan 0.000 0.408 455 L N -1.145 120.256 121.223 0.298 0.000 2.068 455 L HA -0.147 4.181 4.340 -0.020 0.000 0.204 455 L C 2.389 179.581 176.870 0.537 0.000 1.076 455 L CA 0.604 55.725 54.840 0.467 0.000 0.753 455 L CB -0.661 41.584 42.059 0.309 0.000 0.910 455 L HN 0.323 nan 8.230 nan 0.000 0.439 456 M N 0.210 119.963 119.600 0.254 0.000 2.296 456 M HA -0.096 4.372 4.480 -0.020 0.000 0.265 456 M C 2.354 178.583 176.300 -0.118 0.000 1.064 456 M CA 1.518 56.777 55.300 -0.067 0.000 1.109 456 M CB -1.294 31.291 32.600 -0.025 0.000 1.396 456 M HN 0.353 nan 8.290 nan 0.000 0.430 457 S N -1.956 113.843 115.700 0.166 0.000 2.593 457 S HA -0.020 4.439 4.470 -0.020 0.000 0.217 457 S C 0.494 175.283 174.600 0.315 0.000 0.966 457 S CA -0.645 57.686 58.200 0.217 0.000 0.914 457 S CB -0.440 62.928 63.200 0.279 0.000 0.776 457 S HN 0.500 nan 8.310 nan 0.000 0.523 458 W N 3.967 125.447 121.300 0.300 0.000 2.343 458 W HA 0.108 4.758 4.660 -0.016 0.000 0.337 458 W C -0.048 176.589 176.519 0.197 0.000 1.320 458 W CA -0.140 57.374 57.345 0.281 0.000 1.290 458 W CB 0.241 29.916 29.460 0.358 0.000 1.206 458 W HN 0.273 nan 8.180 nan 0.000 0.565 459 R N 4.645 125.170 120.500 0.042 0.000 4.113 459 R HA 0.170 4.498 4.340 -0.020 0.000 0.179 459 R C -0.580 175.761 176.300 0.068 0.000 1.781 459 R CA -0.055 56.070 56.100 0.043 0.000 1.402 459 R CB -0.441 29.832 30.300 -0.045 0.000 1.375 459 R HN 0.059 nan 8.270 nan 0.000 0.786 460 V N 0.895 120.808 119.914 -0.001 0.000 3.007 460 V HA 0.100 4.208 4.120 -0.020 0.000 0.311 460 V C 0.496 176.440 176.094 -0.251 0.000 1.120 460 V CA -0.948 61.233 62.300 -0.198 0.000 0.980 460 V CB 2.364 33.912 31.823 -0.458 0.000 1.033 460 V HN 0.414 nan 8.190 nan 0.000 0.429 461 N N 1.196 119.780 118.700 -0.193 0.000 2.331 461 N HA -0.000 4.728 4.740 -0.020 0.000 0.180 461 N C -0.025 175.403 175.510 -0.138 0.000 1.019 461 N CA 0.872 53.858 53.050 -0.108 0.000 0.881 461 N CB 0.198 38.643 38.487 -0.070 0.000 0.972 461 N HN 0.765 nan 8.380 nan 0.000 0.435 462 D N -0.807 119.406 120.400 -0.313 0.000 2.780 462 D HA 0.230 4.858 4.640 -0.020 0.000 0.242 462 D C -1.414 174.495 176.300 -0.651 0.000 1.135 462 D CA -0.522 53.309 54.000 -0.282 0.000 0.859 462 D CB 0.796 41.496 40.800 -0.167 0.000 1.530 462 D HN -0.009 nan 8.370 nan 0.000 0.493 463 H N 1.783 120.631 119.070 -0.369 0.000 2.643 463 H HA 0.304 4.849 4.556 -0.019 0.000 0.259 463 H C -0.276 174.727 175.328 -0.541 0.000 1.298 463 H CA -0.535 55.161 56.048 -0.585 0.000 1.301 463 H CB 0.690 30.273 29.762 -0.298 0.000 1.422 463 H HN -0.045 nan 8.280 nan 0.000 0.521 464 K N 2.810 123.000 120.400 -0.351 0.000 2.201 464 K HA 0.385 4.693 4.320 -0.020 0.000 0.278 464 K C -1.164 175.138 176.600 -0.497 0.000 1.027 464 K CA -0.471 55.649 56.287 -0.277 0.000 0.909 464 K CB 0.637 33.068 32.500 -0.114 0.000 1.062 464 K HN 0.242 nan 8.250 nan 0.000 0.465 465 F N 0.164 120.159 119.950 0.075 0.000 2.611 465 F HA 0.264 4.779 4.527 -0.021 0.000 0.324 465 F C 0.741 176.525 175.800 -0.027 0.000 1.061 465 F CA -0.942 57.047 58.000 -0.018 0.000 0.954 465 F CB 1.591 40.586 39.000 -0.008 0.000 1.301 465 F HN 0.447 nan 8.300 nan 0.000 0.482 466 T N -1.762 112.876 114.554 0.140 0.000 2.882 466 T HA 0.278 4.616 4.350 -0.020 0.000 0.287 466 T C -2.144 172.608 174.700 0.087 0.000 1.014 466 T CA -1.628 60.512 62.100 0.066 0.000 1.049 466 T CB 1.399 70.275 68.868 0.014 0.000 1.001 466 T HN 0.281 nan 8.240 nan 0.000 0.525 467 P HA -0.051 nan 4.420 nan 0.000 0.216 467 P C 1.608 178.938 177.300 0.051 0.000 1.150 467 P CA 0.251 63.385 63.100 0.056 0.000 0.837 467 P CB -0.026 31.698 31.700 0.039 0.000 0.786 468 L N -0.943 120.306 121.223 0.043 0.000 2.017 468 L HA -0.118 4.210 4.340 -0.020 0.000 0.208 468 L C 2.233 179.146 176.870 0.071 0.000 1.073 468 L CA 1.717 56.584 54.840 0.045 0.000 0.745 468 L CB -1.381 40.697 42.059 0.031 0.000 0.894 468 L HN -0.103 nan 8.230 nan 0.000 0.432 469 L N -1.461 119.806 121.223 0.074 0.000 2.042 469 L HA -0.327 4.001 4.340 -0.020 0.000 0.210 469 L C 2.615 179.542 176.870 0.095 0.000 1.076 469 L CA 1.731 56.630 54.840 0.097 0.000 0.749 469 L CB -0.600 41.455 42.059 -0.007 0.000 0.893 469 L HN 0.435 nan 8.230 nan 0.000 0.432 470 C N -0.214 119.115 119.300 0.048 0.000 2.413 470 C HA -0.183 4.265 4.460 -0.020 0.000 0.277 470 C C 2.586 177.604 174.990 0.047 0.000 1.265 470 C CA 0.757 59.786 59.018 0.018 0.000 1.752 470 C CB -0.802 26.971 27.740 0.054 0.000 1.998 470 C HN 0.509 nan 8.230 nan 0.000 0.489 471 E N -0.100 120.134 120.200 0.057 0.000 2.106 471 E HA -0.140 4.198 4.350 -0.020 0.000 0.192 471 E C 1.855 178.480 176.600 0.042 0.000 0.984 471 E CA 1.067 57.493 56.400 0.043 0.000 0.806 471 E CB -0.071 29.649 29.700 0.035 0.000 0.750 471 E HN 0.583 nan 8.360 nan 0.000 0.458 472 I N -0.638 119.976 120.570 0.073 0.000 2.494 472 I HA -0.081 4.077 4.170 -0.020 0.000 0.250 472 I C 0.436 176.500 176.117 -0.088 0.000 1.112 472 I CA 0.580 61.884 61.300 0.007 0.000 1.438 472 I CB 0.202 38.224 38.000 0.037 0.000 1.111 472 I HN 0.016 nan 8.210 nan 0.000 0.431 473 W N 0.997 122.250 121.300 -0.078 0.000 2.375 473 W HA 0.279 4.926 4.660 -0.022 0.000 0.336 473 W C 0.255 176.793 176.519 0.031 0.000 1.160 473 W CA -0.575 56.756 57.345 -0.023 0.000 1.266 473 W CB 0.331 29.728 29.460 -0.105 0.000 1.195 473 W HN -0.117 nan 8.180 nan 0.000 0.599 474 D N 2.622 123.235 120.400 0.354 0.000 2.943 474 D HA 0.126 4.754 4.640 -0.020 0.000 0.249 474 D C -0.342 175.978 176.300 0.032 0.000 1.231 474 D CA 0.152 54.234 54.000 0.135 0.000 0.979 474 D CB 0.099 40.961 40.800 0.102 0.000 1.053 474 D HN 0.140 nan 8.370 nan 0.000 0.504 475 V N -1.955 117.932 119.914 -0.044 0.000 2.769 475 V HA 0.480 4.588 4.120 -0.020 0.000 0.312 475 V C 0.118 176.170 176.094 -0.070 0.000 1.058 475 V CA -0.826 61.361 62.300 -0.189 0.000 0.952 475 V CB 1.997 33.349 31.823 -0.784 0.000 1.019 475 V HN 0.365 nan 8.190 nan 0.000 0.445 476 Q N 0.000 119.833 119.800 0.055 0.000 2.315 476 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 476 Q CA 0.000 55.886 55.803 0.139 0.000 1.022 476 Q CB 0.000 28.886 28.738 0.246 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481