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 1h9u_1_B DATA FIRST_RESID 299 DATA SEQUENCE MPVDRILEAE LAVXXXXXXX XXXXXXXXXX XXXXXXPVTN ICQAADKQLF DATA SEQUENCE TLVEWAKRIP HFSSLPLDDQ VILLRAGWNE LLIASFSHRS IDVRDGILLA DATA SEQUENCE TGLHVHRNSA HSAGVGAIFD RVLTELVSKM RDMRMDKTEL GCLRAIILFN DATA SEQUENCE PDAKGLSNPS EVEVLREKVY ASLETYCKQK YPEQQGRFAK LLLRLPALRS DATA SEQUENCE IGLKCLEHLF FFKLIGDTPI DTFL 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 299 M HA 0.000 nan 4.480 nan 0.000 0.227 299 M C 0.000 176.350 176.300 0.083 0.000 1.140 299 M CA 0.000 55.382 55.300 0.136 0.000 0.988 299 M CB 0.000 32.639 32.600 0.064 0.000 1.302 300 P HA 0.216 nan 4.420 nan 0.000 0.276 300 P C 0.934 178.257 177.300 0.038 0.000 1.243 300 P CA -0.181 62.948 63.100 0.048 0.000 0.768 300 P CB 1.333 33.055 31.700 0.037 0.000 0.856 301 V N 2.793 122.724 119.914 0.029 0.000 2.568 301 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 301 V C 1.628 177.705 176.094 -0.028 0.000 1.072 301 V CA 2.148 64.438 62.300 -0.017 0.000 1.084 301 V CB -1.312 30.459 31.823 -0.086 0.000 0.676 301 V HN 0.469 nan 8.190 nan 0.000 0.469 302 D N 0.163 120.565 120.400 0.003 0.000 2.104 302 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 302 D C 2.399 178.702 176.300 0.005 0.000 0.994 302 D CA 1.236 55.241 54.000 0.009 0.000 0.830 302 D CB -0.279 40.535 40.800 0.023 0.000 0.959 302 D HN 0.310 nan 8.370 nan 0.000 0.452 303 R N 0.096 120.599 120.500 0.006 0.000 2.152 303 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 303 R C 1.969 178.264 176.300 -0.009 0.000 1.117 303 R CA 0.503 56.602 56.100 -0.003 0.000 0.981 303 R CB -0.091 30.205 30.300 -0.007 0.000 0.870 303 R HN 0.267 nan 8.270 nan 0.000 0.451 304 I N 0.807 121.376 120.570 -0.001 0.000 2.162 304 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 304 I C 2.417 178.556 176.117 0.037 0.000 1.076 304 I CA 0.907 62.213 61.300 0.009 0.000 1.353 304 I CB -1.005 37.008 38.000 0.020 0.000 1.063 304 I HN 0.225 nan 8.210 nan 0.000 0.408 305 L N 1.066 122.297 121.223 0.013 0.000 2.051 305 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 305 L C 2.474 179.366 176.870 0.036 0.000 1.076 305 L CA 2.068 56.918 54.840 0.017 0.000 0.758 305 L CB -0.924 41.129 42.059 -0.009 0.000 0.890 305 L HN 0.321 nan 8.230 nan 0.000 0.433 306 E N 0.023 120.239 120.200 0.027 0.000 2.110 306 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 306 E C 2.065 178.692 176.600 0.046 0.000 0.988 306 E CA 1.279 57.696 56.400 0.028 0.000 0.804 306 E CB 0.077 29.785 29.700 0.013 0.000 0.745 306 E HN 0.578 nan 8.360 nan 0.000 0.458 307 A N 1.275 124.126 122.820 0.050 0.000 1.898 307 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 307 A C 2.050 179.788 177.584 0.257 0.000 1.181 307 A CA 1.302 53.389 52.037 0.084 0.000 0.620 307 A CB -0.307 18.647 19.000 -0.077 0.000 0.819 307 A HN 0.132 nan 8.150 nan 0.000 0.442 308 E N 0.284 120.626 120.200 0.236 0.000 2.017 308 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 308 E C 2.096 178.742 176.600 0.078 0.000 0.997 308 E CA 1.224 57.722 56.400 0.163 0.000 0.804 308 E CB -0.597 29.147 29.700 0.074 0.000 0.757 308 E HN 0.666 nan 8.360 nan 0.000 0.448 309 L N 0.748 122.003 121.223 0.054 0.000 2.081 309 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 309 L C 2.504 179.399 176.870 0.042 0.000 1.080 309 L CA 1.161 56.019 54.840 0.031 0.000 0.754 309 L CB -0.673 41.403 42.059 0.027 0.000 0.893 309 L HN 0.059 nan 8.230 nan 0.000 0.433 310 A N -0.655 122.205 122.820 0.066 0.000 2.139 310 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 310 A C 1.166 178.793 177.584 0.071 0.000 1.159 310 A CA 1.029 53.106 52.037 0.067 0.000 0.662 310 A CB -0.491 18.555 19.000 0.076 0.000 0.796 310 A HN 0.201 nan 8.150 nan 0.000 0.463 336 V N 1.360 121.138 119.914 -0.227 0.000 2.427 336 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 336 V C 2.404 178.380 176.094 -0.196 0.000 1.051 336 V CA 2.659 64.784 62.300 -0.292 0.000 1.048 336 V CB -0.966 30.503 31.823 -0.590 0.000 0.666 336 V HN 0.331 nan 8.190 nan 0.000 0.456 337 T N 0.324 114.784 114.554 -0.157 0.000 2.821 337 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 337 T C 1.844 176.491 174.700 -0.088 0.000 1.046 337 T CA 1.459 63.496 62.100 -0.105 0.000 1.139 337 T CB -0.317 68.501 68.868 -0.083 0.000 0.871 337 T HN 0.433 nan 8.240 nan 0.000 0.454 338 N N 1.070 119.713 118.700 -0.094 0.000 2.216 338 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 338 N C 1.896 177.354 175.510 -0.087 0.000 1.017 338 N CA 0.789 53.788 53.050 -0.084 0.000 0.861 338 N CB -0.283 38.153 38.487 -0.085 0.000 0.986 338 N HN 0.389 nan 8.380 nan 0.000 0.428 339 I N 0.530 121.039 120.570 -0.102 0.000 2.179 339 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 339 I C 2.110 178.192 176.117 -0.058 0.000 1.088 339 I CA 0.798 62.037 61.300 -0.101 0.000 1.357 339 I CB -0.280 37.652 38.000 -0.114 0.000 1.051 339 I HN 0.119 nan 8.210 nan 0.000 0.409 340 C N 0.328 119.599 119.300 -0.047 0.000 2.425 340 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 340 C C 2.810 177.791 174.990 -0.015 0.000 1.280 340 C CA 0.737 59.748 59.018 -0.012 0.000 1.744 340 C CB -1.120 26.610 27.740 -0.016 0.000 1.989 340 C HN 0.523 nan 8.230 nan 0.000 0.491 341 Q N 0.619 120.398 119.800 -0.036 0.000 2.167 341 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 341 Q C 2.499 178.480 176.000 -0.031 0.000 0.970 341 Q CA 1.511 57.292 55.803 -0.037 0.000 0.855 341 Q CB -0.266 28.442 28.738 -0.050 0.000 0.911 341 Q HN 0.761 nan 8.270 nan 0.000 0.438 342 A N 1.360 124.159 122.820 -0.034 0.000 1.855 342 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 342 A C 2.347 179.940 177.584 0.014 0.000 1.191 342 A CA 1.570 53.590 52.037 -0.027 0.000 0.613 342 A CB -0.876 18.091 19.000 -0.054 0.000 0.829 342 A HN 0.385 nan 8.150 nan 0.000 0.442 343 A N -0.022 122.822 122.820 0.039 0.000 1.908 343 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 343 A C 1.802 179.435 177.584 0.081 0.000 1.181 343 A CA 2.156 54.255 52.037 0.104 0.000 0.627 343 A CB -0.744 18.352 19.000 0.159 0.000 0.818 343 A HN 0.475 nan 8.150 nan 0.000 0.445 344 D N -0.534 119.889 120.400 0.040 0.000 2.087 344 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 344 D C 1.899 178.234 176.300 0.059 0.000 0.993 344 D CA 1.686 55.705 54.000 0.031 0.000 0.828 344 D CB -0.334 40.467 40.800 0.001 0.000 0.968 344 D HN 0.554 nan 8.370 nan 0.000 0.448 345 K N 0.183 120.595 120.400 0.020 0.000 2.089 345 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 345 K C 1.978 178.633 176.600 0.091 0.000 1.048 345 K CA 1.299 57.593 56.287 0.013 0.000 0.926 345 K CB 0.118 32.600 32.500 -0.031 0.000 0.714 345 K HN 0.058 nan 8.250 nan 0.000 0.448 346 Q N 0.269 120.117 119.800 0.079 0.000 2.167 346 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 346 Q C 2.179 178.245 176.000 0.109 0.000 0.970 346 Q CA 0.997 56.851 55.803 0.084 0.000 0.855 346 Q CB -0.004 28.774 28.738 0.068 0.000 0.911 346 Q HN 0.418 nan 8.270 nan 0.000 0.438 347 L N -0.762 120.532 121.223 0.119 0.000 2.156 347 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 347 L C 2.124 179.060 176.870 0.110 0.000 1.095 347 L CA 0.431 55.327 54.840 0.093 0.000 0.770 347 L CB -0.415 41.658 42.059 0.023 0.000 0.914 347 L HN 0.093 nan 8.230 nan 0.000 0.439 348 F N 1.014 120.964 119.950 0.001 0.000 2.287 348 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 348 F C 2.105 177.917 175.800 0.020 0.000 1.069 348 F CA 1.771 59.773 58.000 0.003 0.000 1.372 348 F CB 0.028 39.028 39.000 -0.002 0.000 1.056 348 F HN 0.145 nan 8.300 nan 0.000 0.523 349 T N -3.382 111.250 114.554 0.131 0.000 3.275 349 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 349 T C 1.263 176.025 174.700 0.104 0.000 0.988 349 T CA 0.049 62.199 62.100 0.083 0.000 0.936 349 T CB -0.487 68.474 68.868 0.156 0.000 1.159 349 T HN 0.147 nan 8.240 nan 0.000 0.519 350 L N 1.554 122.837 121.223 0.101 0.000 2.093 350 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 350 L C 2.357 179.339 176.870 0.188 0.000 1.085 350 L CA 1.454 56.388 54.840 0.156 0.000 0.755 350 L CB -0.659 41.475 42.059 0.125 0.000 0.904 350 L HN 0.245 nan 8.230 nan 0.000 0.435 351 V N -0.233 119.738 119.914 0.095 0.000 2.407 351 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 351 V C 2.620 178.750 176.094 0.061 0.000 1.055 351 V CA 1.676 64.022 62.300 0.076 0.000 1.049 351 V CB -0.572 31.278 31.823 0.045 0.000 0.662 351 V HN 0.467 nan 8.190 nan 0.000 0.455 352 E N -0.953 119.284 120.200 0.062 0.000 2.058 352 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 352 E C 1.864 178.497 176.600 0.055 0.000 0.997 352 E CA 1.919 58.350 56.400 0.052 0.000 0.801 352 E CB -0.383 29.353 29.700 0.060 0.000 0.746 352 E HN 0.834 nan 8.360 nan 0.000 0.450 353 W N 1.805 123.075 121.300 -0.051 0.000 2.335 353 W HA -0.207 4.453 4.660 -0.000 0.000 0.311 353 W C 2.408 178.849 176.519 -0.130 0.000 1.213 353 W CA 2.519 59.819 57.345 -0.076 0.000 1.274 353 W CB -0.502 28.909 29.460 -0.082 0.000 1.148 353 W HN 0.049 nan 8.180 nan 0.000 0.498 354 A N 1.023 123.586 122.820 -0.428 0.000 1.883 354 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 354 A C 2.036 179.275 177.584 -0.576 0.000 1.186 354 A CA 3.353 54.814 52.037 -0.961 0.000 0.624 354 A CB -1.645 16.833 19.000 -0.869 0.000 0.822 354 A HN 0.342 nan 8.150 nan 0.000 0.444 355 K N -0.069 120.239 120.400 -0.154 0.000 2.360 355 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 355 K C 1.985 178.547 176.600 -0.064 0.000 1.046 355 K CA 1.619 57.929 56.287 0.038 0.000 0.940 355 K CB -0.643 nan 32.500 nan 0.000 0.748 355 K HN 0.620 nan 8.250 nan 0.000 0.465 356 R N -0.997 119.374 120.500 -0.215 0.000 2.276 356 R HA 0.186 4.526 4.340 -0.000 0.000 0.196 356 R C -0.271 175.893 176.300 -0.226 0.000 0.961 356 R CA -0.235 55.749 56.100 -0.194 0.000 1.024 356 R CB -0.084 30.103 30.300 -0.189 0.000 0.940 356 R HN 0.337 nan 8.270 nan 0.000 0.480 357 I N 1.566 121.936 120.570 -0.334 0.000 2.471 357 I HA 0.072 4.242 4.170 -0.000 0.000 0.286 357 I C -1.470 174.661 176.117 0.024 0.000 1.079 357 I CA -2.092 59.074 61.300 -0.224 0.000 1.398 357 I CB 0.934 38.686 38.000 -0.413 0.000 1.403 357 I HN -0.148 nan 8.210 nan 0.000 0.530 358 P HA -0.288 nan 4.420 nan 0.000 0.221 358 P C 0.474 177.728 177.300 -0.077 0.000 0.967 358 P CA 2.102 65.220 63.100 0.031 0.000 1.038 358 P CB -0.037 31.792 31.700 0.215 0.000 0.731 359 H N -4.736 114.419 119.070 0.141 0.000 2.592 359 H HA 0.240 4.796 4.556 -0.000 0.000 0.279 359 H C 1.113 176.526 175.328 0.141 0.000 1.089 359 H CA -0.419 55.675 56.048 0.076 0.000 1.150 359 H CB -0.733 29.008 29.762 -0.036 0.000 1.575 359 H HN 0.083 nan 8.280 nan 0.000 0.547 360 F N 1.413 121.515 119.950 0.252 0.000 2.126 360 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 360 F C 1.959 177.818 175.800 0.098 0.000 1.096 360 F CA 1.340 59.483 58.000 0.238 0.000 1.255 360 F CB -0.092 38.971 39.000 0.105 0.000 0.997 360 F HN 0.010 nan 8.300 nan 0.000 0.479 361 S N -0.509 115.203 115.700 0.020 0.000 2.442 361 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 361 S C 2.125 176.648 174.600 -0.128 0.000 1.007 361 S CA 1.170 59.316 58.200 -0.089 0.000 0.965 361 S CB -0.651 62.548 63.200 -0.002 0.000 0.773 361 S HN 0.612 nan 8.310 nan 0.000 0.504 362 S N 0.759 116.409 115.700 -0.084 0.000 2.496 362 S HA 0.190 4.660 4.470 -0.000 0.000 0.224 362 S C 0.567 175.107 174.600 -0.100 0.000 0.996 362 S CA -0.137 58.024 58.200 -0.066 0.000 0.927 362 S CB -0.483 62.712 63.200 -0.007 0.000 0.774 362 S HN 0.324 nan 8.310 nan 0.000 0.524 363 L N 2.179 123.300 121.223 -0.169 0.000 2.439 363 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 363 L C -2.292 174.476 176.870 -0.170 0.000 1.179 363 L CA -2.268 52.469 54.840 -0.171 0.000 0.828 363 L CB -0.113 41.811 42.059 -0.226 0.000 1.106 363 L HN 0.003 nan 8.230 nan 0.000 0.467 364 P HA -0.065 nan 4.420 nan 0.000 0.264 364 P C 0.769 178.007 177.300 -0.103 0.000 1.179 364 P CA 0.191 63.241 63.100 -0.083 0.000 0.763 364 P CB 0.456 32.126 31.700 -0.051 0.000 0.806 365 L N 1.761 122.936 121.223 -0.081 0.000 2.043 365 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 365 L C 1.708 178.554 176.870 -0.039 0.000 1.075 365 L CA 1.677 56.475 54.840 -0.070 0.000 0.752 365 L CB -0.728 41.307 42.059 -0.040 0.000 0.891 365 L HN 0.452 nan 8.230 nan 0.000 0.432 366 D N 0.011 120.398 120.400 -0.023 0.000 2.144 366 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 366 D C 1.614 177.923 176.300 0.015 0.000 0.984 366 D CA 1.406 55.408 54.000 0.003 0.000 0.834 366 D CB -0.203 40.600 40.800 0.004 0.000 0.955 366 D HN 0.378 nan 8.370 nan 0.000 0.465 367 D N 0.530 120.926 120.400 -0.007 0.000 2.224 367 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 367 D C 2.128 178.452 176.300 0.040 0.000 0.965 367 D CA 0.560 54.569 54.000 0.016 0.000 0.852 367 D CB -0.059 40.735 40.800 -0.011 0.000 0.947 367 D HN 0.270 nan 8.370 nan 0.000 0.494 368 Q N -0.097 119.679 119.800 -0.040 0.000 2.046 368 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 368 Q C 2.383 178.532 176.000 0.247 0.000 0.975 368 Q CA 1.394 57.200 55.803 0.004 0.000 0.836 368 Q CB 0.084 28.680 28.738 -0.236 0.000 0.896 368 Q HN 0.307 nan 8.270 nan 0.000 0.428 369 V N -0.952 119.046 119.914 0.139 0.000 2.295 369 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 369 V C 2.119 178.304 176.094 0.151 0.000 1.049 369 V CA 1.538 63.922 62.300 0.139 0.000 1.024 369 V CB -0.891 30.980 31.823 0.080 0.000 0.648 369 V HN 0.284 nan 8.190 nan 0.000 0.447 370 I N 0.078 120.727 120.570 0.130 0.000 2.151 370 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 370 I C 2.659 178.879 176.117 0.172 0.000 1.080 370 I CA 2.019 63.398 61.300 0.132 0.000 1.339 370 I CB -0.331 37.733 38.000 0.106 0.000 1.039 370 I HN 0.287 nan 8.210 nan 0.000 0.409 371 L N -0.442 120.914 121.223 0.222 0.000 2.046 371 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 371 L C 2.508 179.512 176.870 0.223 0.000 1.077 371 L CA 1.025 56.016 54.840 0.252 0.000 0.747 371 L CB -0.472 41.822 42.059 0.392 0.000 0.896 371 L HN 0.245 nan 8.230 nan 0.000 0.432 372 L N -0.532 120.837 121.223 0.244 0.000 2.093 372 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 372 L C 2.690 179.716 176.870 0.261 0.000 1.085 372 L CA 1.446 56.416 54.840 0.216 0.000 0.755 372 L CB -0.858 41.321 42.059 0.201 0.000 0.904 372 L HN 0.140 nan 8.230 nan 0.000 0.435 373 R N -0.156 120.482 120.500 0.230 0.000 2.096 373 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 373 R C 2.040 178.554 176.300 0.357 0.000 1.127 373 R CA 1.544 57.802 56.100 0.263 0.000 0.968 373 R CB -0.556 29.844 30.300 0.168 0.000 0.861 373 R HN 0.371 nan 8.270 nan 0.000 0.440 374 A N -1.173 121.786 122.820 0.231 0.000 1.970 374 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 374 A C 1.972 179.606 177.584 0.082 0.000 1.170 374 A CA 1.355 53.486 52.037 0.158 0.000 0.645 374 A CB -0.285 18.789 19.000 0.122 0.000 0.816 374 A HN 0.439 nan 8.150 nan 0.000 0.447 375 G N -1.314 107.545 108.800 0.099 0.000 3.159 375 G HA2 0.082 4.042 3.960 -0.000 0.000 0.232 375 G HA3 0.082 4.042 3.960 -0.000 0.000 0.232 375 G C 1.231 176.092 174.900 -0.065 0.000 1.116 375 G CA 0.465 45.560 45.100 -0.008 0.000 0.767 375 G HN 0.720 nan 8.290 nan 0.000 0.547 376 W N 3.055 124.355 121.300 -0.000 0.000 2.304 376 W HA -0.264 4.395 4.660 -0.000 0.000 0.315 376 W C 1.518 178.013 176.519 -0.040 0.000 1.233 376 W CA 1.451 58.785 57.345 -0.020 0.000 1.261 376 W CB -0.950 28.512 29.460 0.002 0.000 1.150 376 W HN 0.339 nan 8.180 nan 0.000 0.494 377 N N 1.111 118.942 118.700 -1.449 0.000 2.300 377 N HA -0.181 4.559 4.740 -0.000 0.000 0.179 377 N C 1.523 176.694 175.510 -0.564 0.000 1.016 377 N CA 1.544 53.848 53.050 -1.243 0.000 0.876 377 N CB -1.010 36.378 38.487 -1.832 0.000 0.979 377 N HN 0.404 nan 8.380 nan 0.000 0.432 378 E N 0.864 120.788 120.200 -0.459 0.000 2.051 378 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 378 E C 2.166 178.595 176.600 -0.286 0.000 0.991 378 E CA 0.813 57.029 56.400 -0.306 0.000 0.799 378 E CB -0.059 29.507 29.700 -0.224 0.000 0.748 378 E HN 0.287 nan 8.360 nan 0.000 0.449 379 L N 0.749 121.814 121.223 -0.263 0.000 1.971 379 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 379 L C 2.542 179.229 176.870 -0.305 0.000 1.072 379 L CA 1.227 55.894 54.840 -0.289 0.000 0.758 379 L CB -0.492 41.400 42.059 -0.279 0.000 0.889 379 L HN 0.241 nan 8.230 nan 0.000 0.433 380 L N -0.572 120.520 121.223 -0.217 0.000 2.046 380 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 380 L C 2.521 179.262 176.870 -0.214 0.000 1.077 380 L CA 1.447 56.210 54.840 -0.128 0.000 0.747 380 L CB -0.500 41.592 42.059 0.055 0.000 0.896 380 L HN 0.297 nan 8.230 nan 0.000 0.432 381 I N 0.035 120.411 120.570 -0.324 0.000 2.335 381 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 381 I C 2.709 178.304 176.117 -0.871 0.000 1.129 381 I CA 1.135 62.015 61.300 -0.701 0.000 1.402 381 I CB -0.334 37.410 38.000 -0.427 0.000 1.069 381 I HN 0.215 nan 8.210 nan 0.000 0.424 382 A N -0.718 121.803 122.820 -0.498 0.000 1.930 382 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 382 A C 2.450 179.844 177.584 -0.316 0.000 1.176 382 A CA 1.692 53.504 52.037 -0.375 0.000 0.632 382 A CB -0.513 18.330 19.000 -0.261 0.000 0.819 382 A HN 0.331 nan 8.150 nan 0.000 0.445 383 S N -0.434 115.080 115.700 -0.311 0.000 2.338 383 S HA -0.128 4.342 4.470 -0.000 0.000 0.218 383 S C 1.787 176.326 174.600 -0.101 0.000 1.032 383 S CA 1.804 59.879 58.200 -0.208 0.000 0.999 383 S CB -0.531 62.543 63.200 -0.211 0.000 0.905 383 S HN 0.825 nan 8.310 nan 0.000 0.439 384 F N 1.678 121.580 119.950 -0.079 0.000 2.234 384 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 384 F C 2.135 177.915 175.800 -0.034 0.000 1.087 384 F CA 1.130 59.099 58.000 -0.053 0.000 1.340 384 F CB -1.307 37.664 39.000 -0.050 0.000 1.031 384 F HN 0.081 nan 8.300 nan 0.000 0.500 385 S N 0.204 115.672 115.700 -0.385 0.000 2.348 385 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 385 S C 2.008 176.624 174.600 0.026 0.000 1.033 385 S CA 1.434 59.530 58.200 -0.173 0.000 1.010 385 S CB -0.834 62.123 63.200 -0.405 0.000 0.891 385 S HN 0.654 nan 8.310 nan 0.000 0.442 386 H N 2.070 121.070 119.070 -0.116 0.000 2.319 386 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 386 H C 2.254 177.577 175.328 -0.008 0.000 1.092 386 H CA 1.997 58.008 56.048 -0.062 0.000 1.302 386 H CB -0.468 29.249 29.762 -0.076 0.000 1.373 386 H HN 0.242 nan 8.280 nan 0.000 0.497 387 R N 0.151 120.775 120.500 0.208 0.000 2.211 387 R HA -0.065 4.275 4.340 -0.000 0.000 0.240 387 R C 1.320 177.714 176.300 0.157 0.000 1.144 387 R CA 1.347 57.523 56.100 0.125 0.000 0.992 387 R CB 0.000 30.338 30.300 0.064 0.000 0.869 387 R HN 0.205 nan 8.270 nan 0.000 0.462 388 S N 0.261 116.065 115.700 0.174 0.000 2.577 388 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 388 S C 1.384 176.050 174.600 0.111 0.000 0.962 388 S CA -0.289 58.000 58.200 0.149 0.000 0.921 388 S CB 0.144 63.444 63.200 0.166 0.000 0.789 388 S HN 0.288 nan 8.310 nan 0.000 0.497 389 I N 1.521 122.154 120.570 0.105 0.000 2.399 389 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 389 I C 1.697 177.848 176.117 0.058 0.000 1.146 389 I CA 1.303 62.635 61.300 0.053 0.000 1.412 389 I CB 0.021 38.035 38.000 0.023 0.000 1.076 389 I HN 0.258 nan 8.210 nan 0.000 0.432 390 D N 0.677 121.127 120.400 0.083 0.000 2.615 390 D HA 0.139 4.779 4.640 -0.000 0.000 0.236 390 D C -0.530 175.823 176.300 0.088 0.000 1.233 390 D CA 0.094 54.141 54.000 0.077 0.000 0.829 390 D CB 0.472 41.320 40.800 0.081 0.000 1.024 390 D HN -0.061 nan 8.370 nan 0.000 0.490 391 V N 1.482 121.449 119.914 0.089 0.000 2.459 391 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 391 V C 0.535 176.675 176.094 0.076 0.000 1.029 391 V CA -0.957 61.392 62.300 0.080 0.000 0.874 391 V CB 1.930 33.811 31.823 0.098 0.000 0.985 391 V HN 0.092 nan 8.190 nan 0.000 0.438 392 R N 3.964 124.510 120.500 0.075 0.000 2.399 392 R HA 0.024 4.364 4.340 -0.000 0.000 0.324 392 R C -0.026 176.372 176.300 0.163 0.000 1.030 392 R CA 0.035 56.178 56.100 0.072 0.000 0.984 392 R CB -0.235 30.063 30.300 -0.004 0.000 0.961 392 R HN 0.821 nan 8.270 nan 0.000 0.433 393 D N 2.733 123.215 120.400 0.136 0.000 2.755 393 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 393 D C -0.327 176.184 176.300 0.352 0.000 1.211 393 D CA 1.806 55.923 54.000 0.195 0.000 0.663 393 D CB -0.529 40.359 40.800 0.147 0.000 0.983 393 D HN 0.875 nan 8.370 nan 0.000 0.407 394 G N -0.910 108.041 108.800 0.253 0.000 2.548 394 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 394 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 394 G C -1.468 173.508 174.900 0.126 0.000 1.349 394 G CA -0.755 44.468 45.100 0.206 0.000 0.792 394 G HN 0.128 nan 8.290 nan 0.000 0.481 395 I N -0.296 120.354 120.570 0.133 0.000 2.569 395 I HA 0.601 4.771 4.170 -0.000 0.000 0.296 395 I C -0.991 175.171 176.117 0.075 0.000 1.028 395 I CA -1.026 60.317 61.300 0.072 0.000 1.082 395 I CB 2.086 40.063 38.000 -0.039 0.000 1.264 395 I HN 0.403 nan 8.210 nan 0.000 0.429 396 L N 7.742 129.017 121.223 0.086 0.000 2.297 396 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 396 L C -0.845 176.008 176.870 -0.029 0.000 1.040 396 L CA -0.077 54.786 54.840 0.040 0.000 0.867 396 L CB 0.098 42.198 42.059 0.068 0.000 1.244 396 L HN 0.423 nan 8.230 nan 0.000 0.433 397 L N 3.909 125.075 121.223 -0.094 0.000 2.492 397 L HA 0.118 4.458 4.340 -0.000 0.000 0.280 397 L C 1.736 178.570 176.870 -0.060 0.000 1.240 397 L CA 0.317 55.097 54.840 -0.100 0.000 0.831 397 L CB 0.318 42.308 42.059 -0.116 0.000 1.100 397 L HN 0.804 nan 8.230 nan 0.000 0.505 398 A N 0.948 123.749 122.820 -0.032 0.000 2.216 398 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 398 A C 1.893 179.452 177.584 -0.042 0.000 1.160 398 A CA 1.404 53.429 52.037 -0.021 0.000 0.725 398 A CB -0.478 18.523 19.000 0.002 0.000 0.784 398 A HN 0.855 nan 8.150 nan 0.000 0.472 399 T N -1.868 112.649 114.554 -0.061 0.000 3.081 399 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 399 T C 1.454 176.104 174.700 -0.084 0.000 1.100 399 T CA 1.331 63.389 62.100 -0.069 0.000 1.038 399 T CB -0.069 68.756 68.868 -0.072 0.000 0.962 399 T HN 1.222 nan 8.240 nan 0.000 0.516 400 G N 0.875 109.613 108.800 -0.104 0.000 2.284 400 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.230 400 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.230 400 G C 0.149 174.920 174.900 -0.214 0.000 1.021 400 G CA -0.049 44.969 45.100 -0.137 0.000 0.619 400 G HN 0.501 nan 8.290 nan 0.000 0.510 401 L N 0.747 121.867 121.223 -0.172 0.000 2.472 401 L HA 0.557 4.897 4.340 -0.000 0.000 0.260 401 L C 0.969 177.703 176.870 -0.227 0.000 1.209 401 L CA -0.580 54.155 54.840 -0.176 0.000 0.817 401 L CB 0.440 42.440 42.059 -0.098 0.000 1.106 401 L HN 0.311 nan 8.230 nan 0.000 0.479 402 H N -0.703 118.314 119.070 -0.088 0.000 2.595 402 H HA 0.658 5.214 4.556 -0.000 0.000 0.346 402 H C -1.032 174.172 175.328 -0.207 0.000 1.181 402 H CA -0.778 55.164 56.048 -0.178 0.000 1.242 402 H CB 2.145 31.773 29.762 -0.223 0.000 1.652 402 H HN 0.167 nan 8.280 nan 0.000 0.548 403 V N 2.710 122.543 119.914 -0.135 0.000 2.610 403 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 403 V C -0.756 175.201 176.094 -0.228 0.000 1.067 403 V CA -0.847 61.359 62.300 -0.156 0.000 0.894 403 V CB 1.284 33.036 31.823 -0.118 0.000 1.015 403 V HN 0.777 nan 8.190 nan 0.000 0.432 404 H N 2.939 121.974 119.070 -0.058 0.000 2.533 404 H HA 0.433 4.989 4.556 -0.000 0.000 0.343 404 H C 1.073 176.313 175.328 -0.147 0.000 1.160 404 H CA -0.554 55.482 56.048 -0.021 0.000 1.218 404 H CB 2.209 31.956 29.762 -0.024 0.000 1.566 404 H HN 0.572 nan 8.280 nan 0.000 0.522 405 R N 1.560 122.182 120.500 0.202 0.000 2.208 405 R HA -0.292 4.048 4.340 -0.000 0.000 0.262 405 R C 0.978 177.329 176.300 0.085 0.000 1.166 405 R CA 2.297 58.508 56.100 0.185 0.000 0.987 405 R CB 0.021 30.493 30.300 0.286 0.000 0.887 405 R HN 0.540 nan 8.270 nan 0.000 0.459 406 N N -0.545 118.176 118.700 0.035 0.000 2.080 406 N HA -0.080 4.660 4.740 -0.000 0.000 0.189 406 N C 1.676 177.180 175.510 -0.010 0.000 1.036 406 N CA 1.891 54.944 53.050 0.006 0.000 0.846 406 N CB -0.080 38.400 38.487 -0.011 0.000 1.015 406 N HN 0.096 nan 8.380 nan 0.000 0.423 407 S N 0.243 115.905 115.700 -0.062 0.000 2.370 407 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 407 S C 2.048 176.551 174.600 -0.162 0.000 1.033 407 S CA 1.144 59.286 58.200 -0.096 0.000 1.011 407 S CB -0.565 62.569 63.200 -0.110 0.000 0.852 407 S HN 0.510 nan 8.310 nan 0.000 0.457 408 A N 1.550 124.163 122.820 -0.344 0.000 1.883 408 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 408 A C 1.845 179.320 177.584 -0.182 0.000 1.186 408 A CA 1.993 53.761 52.037 -0.448 0.000 0.624 408 A CB -1.029 17.284 19.000 -1.144 0.000 0.822 408 A HN 0.546 nan 8.150 nan 0.000 0.444 409 H N -0.847 118.147 119.070 -0.127 0.000 2.353 409 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 409 H C 2.627 177.954 175.328 -0.002 0.000 1.090 409 H CA 1.744 57.780 56.048 -0.019 0.000 1.327 409 H CB -0.150 29.611 29.762 -0.002 0.000 1.383 409 H HN 0.524 nan 8.280 nan 0.000 0.508 410 S N -0.173 115.583 115.700 0.094 0.000 2.399 410 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 410 S C 2.173 176.801 174.600 0.046 0.000 1.022 410 S CA 0.878 59.112 58.200 0.057 0.000 0.983 410 S CB -0.337 62.877 63.200 0.023 0.000 0.803 410 S HN 0.499 nan 8.310 nan 0.000 0.480 411 A N -0.432 122.398 122.820 0.016 0.000 2.238 411 A HA 0.496 4.816 4.320 -0.000 0.000 0.208 411 A C 1.689 179.364 177.584 0.152 0.000 1.177 411 A CA 0.901 52.956 52.037 0.029 0.000 0.804 411 A CB -0.966 17.990 19.000 -0.074 0.000 0.823 411 A HN 1.380 nan 8.150 nan 0.000 0.482 412 G N -1.533 107.352 108.800 0.142 0.000 2.157 412 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 412 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 412 G C 0.702 175.748 174.900 0.243 0.000 0.979 412 G CA 0.708 45.931 45.100 0.205 0.000 0.650 412 G HN 1.674 nan 8.290 nan 0.000 0.529 413 V N -1.455 118.564 119.914 0.174 0.000 2.982 413 V HA 0.727 4.847 4.120 -0.000 0.000 0.368 413 V C 1.758 177.847 176.094 -0.009 0.000 1.350 413 V CA 0.960 63.369 62.300 0.181 0.000 1.251 413 V CB -0.046 31.890 31.823 0.187 0.000 1.284 413 V HN 0.755 nan 8.190 nan 0.000 0.533 414 G N 1.338 110.016 108.800 -0.204 0.000 2.433 414 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 414 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 414 G C 1.607 176.307 174.900 -0.334 0.000 1.186 414 G CA 1.265 45.932 45.100 -0.721 0.000 0.779 414 G HN 0.882 nan 8.290 nan 0.000 0.543 415 A N 0.651 123.400 122.820 -0.118 0.000 1.873 415 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 415 A C 2.415 180.013 177.584 0.024 0.000 1.193 415 A CA 1.637 53.679 52.037 0.007 0.000 0.629 415 A CB -0.494 18.536 19.000 0.050 0.000 0.826 415 A HN 0.442 nan 8.150 nan 0.000 0.447 416 I N -2.272 118.299 120.570 0.002 0.000 2.439 416 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 416 I C 2.180 178.294 176.117 -0.006 0.000 1.139 416 I CA 1.223 62.495 61.300 -0.047 0.000 1.438 416 I CB -0.133 37.726 38.000 -0.235 0.000 1.085 416 I HN 0.385 nan 8.210 nan 0.000 0.427 417 F N 1.950 121.847 119.950 -0.090 0.000 2.171 417 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 417 F C 2.024 177.832 175.800 0.012 0.000 1.090 417 F CA 1.820 59.796 58.000 -0.041 0.000 1.293 417 F CB -0.257 38.706 39.000 -0.062 0.000 1.013 417 F HN 0.155 nan 8.300 nan 0.000 0.486 418 D N -0.261 120.216 120.400 0.128 0.000 2.178 418 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 418 D C 2.374 178.672 176.300 -0.004 0.000 0.974 418 D CA 0.908 54.967 54.000 0.099 0.000 0.841 418 D CB -0.267 40.627 40.800 0.156 0.000 0.953 418 D HN 0.323 nan 8.370 nan 0.000 0.478 419 R N 0.265 120.751 120.500 -0.024 0.000 2.092 419 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 419 R C 2.364 178.612 176.300 -0.087 0.000 1.119 419 R CA 0.527 56.600 56.100 -0.044 0.000 0.970 419 R CB -0.262 30.015 30.300 -0.038 0.000 0.864 419 R HN 0.065 nan 8.270 nan 0.000 0.440 420 V N 1.283 121.116 119.914 -0.135 0.000 2.255 420 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 420 V C 2.187 178.185 176.094 -0.160 0.000 1.051 420 V CA 1.633 63.837 62.300 -0.160 0.000 1.018 420 V CB -0.440 31.255 31.823 -0.213 0.000 0.641 420 V HN 0.178 nan 8.190 nan 0.000 0.445 421 L N -0.270 120.831 121.223 -0.203 0.000 2.017 421 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 421 L C 2.603 179.434 176.870 -0.066 0.000 1.073 421 L CA 2.302 57.069 54.840 -0.122 0.000 0.745 421 L CB -1.642 40.366 42.059 -0.086 0.000 0.894 421 L HN 0.334 nan 8.230 nan 0.000 0.432 422 T N -0.905 113.620 114.554 -0.050 0.000 2.701 422 T HA -0.148 4.202 4.350 -0.000 0.000 0.263 422 T C 1.766 176.436 174.700 -0.049 0.000 1.040 422 T CA 1.509 63.589 62.100 -0.034 0.000 1.147 422 T CB -0.049 68.809 68.868 -0.016 0.000 0.865 422 T HN 0.379 nan 8.240 nan 0.000 0.426 423 E N 0.064 120.227 120.200 -0.061 0.000 2.230 423 E HA 0.125 4.475 4.350 -0.000 0.000 0.192 423 E C 1.880 178.427 176.600 -0.089 0.000 0.987 423 E CA 0.564 56.922 56.400 -0.070 0.000 0.841 423 E CB 0.128 29.787 29.700 -0.068 0.000 0.783 423 E HN 0.395 nan 8.360 nan 0.000 0.481 424 L N -0.791 120.370 121.223 -0.104 0.000 2.670 424 L HA 0.051 4.391 4.340 -0.000 0.000 0.177 424 L C 2.223 179.024 176.870 -0.115 0.000 1.181 424 L CA 0.073 54.837 54.840 -0.127 0.000 0.856 424 L CB -0.485 41.470 42.059 -0.172 0.000 1.205 424 L HN -0.068 nan 8.230 nan 0.000 0.506 425 V N 0.734 120.589 119.914 -0.099 0.000 2.219 425 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 425 V C 2.834 178.889 176.094 -0.065 0.000 1.053 425 V CA 2.503 64.762 62.300 -0.069 0.000 1.009 425 V CB -0.985 30.815 31.823 -0.038 0.000 0.636 425 V HN 0.658 nan 8.190 nan 0.000 0.445 426 S N 0.121 115.789 115.700 -0.053 0.000 2.383 426 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 426 S C 1.937 176.503 174.600 -0.057 0.000 1.030 426 S CA 1.789 59.964 58.200 -0.043 0.000 1.002 426 S CB -0.516 62.666 63.200 -0.030 0.000 0.829 426 S HN 0.640 nan 8.310 nan 0.000 0.467 427 K N 0.346 120.705 120.400 -0.069 0.000 2.217 427 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 427 K C 2.185 178.727 176.600 -0.097 0.000 1.051 427 K CA 1.180 57.422 56.287 -0.076 0.000 0.952 427 K CB -0.251 32.203 32.500 -0.076 0.000 0.736 427 K HN 0.468 nan 8.250 nan 0.000 0.453 428 M N -0.007 119.523 119.600 -0.117 0.000 2.349 428 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 428 M C 2.271 178.476 176.300 -0.158 0.000 1.076 428 M CA 1.089 56.293 55.300 -0.161 0.000 1.126 428 M CB -0.029 32.444 32.600 -0.212 0.000 1.392 428 M HN 0.055 nan 8.290 nan 0.000 0.440 429 R N 0.691 121.123 120.500 -0.113 0.000 2.073 429 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 429 R C 1.298 177.560 176.300 -0.063 0.000 1.120 429 R CA 1.515 57.567 56.100 -0.081 0.000 0.967 429 R CB -0.075 30.197 30.300 -0.046 0.000 0.862 429 R HN 0.317 nan 8.270 nan 0.000 0.436 430 D N 0.380 120.744 120.400 -0.060 0.000 2.144 430 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 430 D C 1.837 178.100 176.300 -0.061 0.000 0.984 430 D CA 1.255 55.225 54.000 -0.050 0.000 0.834 430 D CB -0.109 40.664 40.800 -0.045 0.000 0.955 430 D HN 0.315 nan 8.370 nan 0.000 0.465 431 M N -0.331 119.218 119.600 -0.085 0.000 2.492 431 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 431 M C -0.156 176.073 176.300 -0.119 0.000 1.090 431 M CA 0.416 55.650 55.300 -0.110 0.000 1.110 431 M CB 0.168 32.690 32.600 -0.131 0.000 1.407 431 M HN -0.108 nan 8.290 nan 0.000 0.470 432 R N 0.480 120.924 120.500 -0.093 0.000 3.261 432 R HA -0.133 4.207 4.340 -0.000 0.000 0.257 432 R C -0.193 176.059 176.300 -0.079 0.000 1.014 432 R CA 0.195 56.258 56.100 -0.062 0.000 0.681 432 R CB -2.421 27.872 30.300 -0.011 0.000 1.155 432 R HN 0.459 nan 8.270 nan 0.000 0.424 433 M N 2.726 122.243 119.600 -0.139 0.000 2.427 433 M HA -0.009 4.471 4.480 -0.000 0.000 0.345 433 M C 0.541 176.813 176.300 -0.046 0.000 1.653 433 M CA 0.389 55.613 55.300 -0.127 0.000 1.138 433 M CB 0.208 32.693 32.600 -0.192 0.000 1.995 433 M HN 0.216 nan 8.290 nan 0.000 0.459 434 D N 5.011 125.484 120.400 0.122 0.000 2.377 434 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 434 D C 0.540 177.005 176.300 0.275 0.000 1.196 434 D CA -0.459 53.686 54.000 0.241 0.000 0.962 434 D CB 0.758 41.744 40.800 0.310 0.000 1.127 434 D HN 0.412 nan 8.370 nan 0.000 0.471 435 K N 0.247 120.799 120.400 0.254 0.000 2.032 435 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 435 K C 2.063 178.702 176.600 0.065 0.000 1.048 435 K CA 1.489 57.852 56.287 0.126 0.000 0.927 435 K CB -0.973 31.548 32.500 0.035 0.000 0.712 435 K HN 0.545 nan 8.250 nan 0.000 0.441 436 T N 2.023 116.590 114.554 0.020 0.000 2.665 436 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 436 T C 1.815 176.438 174.700 -0.128 0.000 1.035 436 T CA 1.723 63.735 62.100 -0.147 0.000 1.151 436 T CB -0.142 68.456 68.868 -0.450 0.000 0.862 436 T HN 0.400 nan 8.240 nan 0.000 0.438 437 E N 0.341 120.534 120.200 -0.011 0.000 2.072 437 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 437 E C 2.179 178.820 176.600 0.067 0.000 0.985 437 E CA 0.740 57.180 56.400 0.067 0.000 0.801 437 E CB -0.247 29.543 29.700 0.151 0.000 0.750 437 E HN 0.271 nan 8.360 nan 0.000 0.452 438 L N 0.976 122.255 121.223 0.093 0.000 1.976 438 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 438 L C 2.307 179.207 176.870 0.050 0.000 1.071 438 L CA 2.377 57.272 54.840 0.090 0.000 0.746 438 L CB -1.005 41.174 42.059 0.200 0.000 0.890 438 L HN 0.111 nan 8.230 nan 0.000 0.432 439 G N -0.995 107.839 108.800 0.057 0.000 2.513 439 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 439 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 439 G C 1.589 176.562 174.900 0.121 0.000 1.160 439 G CA 1.250 46.414 45.100 0.106 0.000 0.767 439 G HN 0.581 nan 8.290 nan 0.000 0.571 440 C N 0.165 119.512 119.300 0.078 0.000 2.413 440 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 440 C C 2.945 178.001 174.990 0.110 0.000 1.224 440 C CA 0.818 59.896 59.018 0.100 0.000 1.732 440 C CB -1.223 26.578 27.740 0.101 0.000 2.050 440 C HN 0.470 nan 8.230 nan 0.000 0.463 441 L N 0.197 121.468 121.223 0.080 0.000 2.021 441 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 441 L C 2.900 179.793 176.870 0.038 0.000 1.074 441 L CA 1.732 56.601 54.840 0.048 0.000 0.760 441 L CB -0.730 41.330 42.059 0.003 0.000 0.889 441 L HN 0.399 nan 8.230 nan 0.000 0.433 442 R N -0.241 120.280 120.500 0.035 0.000 2.088 442 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 442 R C 2.456 178.843 176.300 0.146 0.000 1.136 442 R CA 1.518 57.638 56.100 0.034 0.000 0.926 442 R CB -0.705 29.582 30.300 -0.022 0.000 0.837 442 R HN 0.384 nan 8.270 nan 0.000 0.429 443 A N 1.343 124.277 122.820 0.189 0.000 1.940 443 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 443 A C 2.184 179.734 177.584 -0.058 0.000 1.190 443 A CA 1.713 53.739 52.037 -0.018 0.000 0.647 443 A CB -0.747 18.265 19.000 0.020 0.000 0.821 443 A HN 0.278 nan 8.150 nan 0.000 0.457 444 I N -0.210 120.419 120.570 0.097 0.000 2.142 444 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 444 I C 2.540 178.725 176.117 0.114 0.000 1.078 444 I CA 1.838 63.237 61.300 0.165 0.000 1.343 444 I CB -0.402 37.703 38.000 0.175 0.000 1.046 444 I HN 0.635 nan 8.210 nan 0.000 0.405 445 I N 0.040 120.643 120.570 0.055 0.000 2.361 445 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 445 I C 2.418 178.555 176.117 0.034 0.000 1.133 445 I CA 1.480 62.798 61.300 0.030 0.000 1.413 445 I CB -0.181 37.806 38.000 -0.022 0.000 1.073 445 I HN 0.157 nan 8.210 nan 0.000 0.424 446 L N 1.207 122.420 121.223 -0.015 0.000 2.017 446 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 446 L C 0.747 177.610 176.870 -0.012 0.000 1.073 446 L CA 1.734 56.520 54.840 -0.091 0.000 0.745 446 L CB -0.840 41.023 42.059 -0.326 0.000 0.894 446 L HN 0.181 nan 8.230 nan 0.000 0.432 447 F N 1.327 121.354 119.950 0.128 0.000 2.661 447 F HA 0.256 4.783 4.527 -0.000 0.000 0.356 447 F C 0.447 176.311 175.800 0.107 0.000 1.244 447 F CA -0.858 57.219 58.000 0.128 0.000 1.290 447 F CB -1.466 37.599 39.000 0.108 0.000 1.677 447 F HN 0.160 nan 8.300 nan 0.000 0.649 448 N N 3.153 122.009 118.700 0.260 0.000 2.485 448 N HA 0.305 5.045 4.740 -0.000 0.000 0.243 448 N C -2.108 173.492 175.510 0.150 0.000 0.987 448 N CA -2.434 50.719 53.050 0.172 0.000 0.940 448 N CB 1.489 40.049 38.487 0.122 0.000 1.122 448 N HN -0.025 nan 8.380 nan 0.000 0.509 449 P HA -0.008 nan 4.420 nan 0.000 0.226 449 P C 0.025 177.371 177.300 0.077 0.000 1.153 449 P CA 0.847 64.004 63.100 0.095 0.000 0.777 449 P CB 0.372 32.119 31.700 0.080 0.000 0.794 450 D N -0.480 119.966 120.400 0.076 0.000 2.355 450 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 450 D C 0.808 177.148 176.300 0.066 0.000 1.004 450 D CA 0.259 54.296 54.000 0.062 0.000 0.880 450 D CB -0.294 40.537 40.800 0.052 0.000 0.911 450 D HN 0.083 nan 8.370 nan 0.000 0.528 451 A N 1.806 124.676 122.820 0.083 0.000 2.545 451 A HA -0.013 4.307 4.320 -0.000 0.000 0.253 451 A C 0.544 178.174 177.584 0.076 0.000 1.074 451 A CA -0.004 52.086 52.037 0.089 0.000 0.760 451 A CB 0.234 19.303 19.000 0.114 0.000 1.005 451 A HN -0.188 nan 8.150 nan 0.000 0.506 452 K N 1.823 122.266 120.400 0.071 0.000 2.416 452 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 452 K C 1.191 177.827 176.600 0.060 0.000 1.037 452 K CA 0.900 57.223 56.287 0.061 0.000 0.995 452 K CB 0.325 32.860 32.500 0.059 0.000 0.938 452 K HN 1.604 nan 8.250 nan 0.000 0.475 453 G N 1.879 110.709 108.800 0.049 0.000 2.157 453 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.239 453 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.239 453 G C 0.090 175.016 174.900 0.043 0.000 0.982 453 G CA -0.306 44.820 45.100 0.044 0.000 0.650 453 G HN 0.450 nan 8.290 nan 0.000 0.527 454 L N 1.432 122.683 121.223 0.048 0.000 2.485 454 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 454 L C 2.163 179.050 176.870 0.028 0.000 1.207 454 L CA 0.498 55.365 54.840 0.045 0.000 0.855 454 L CB 1.100 43.192 42.059 0.054 0.000 1.114 454 L HN 0.412 nan 8.230 nan 0.000 0.485 455 S N 2.675 118.386 115.700 0.018 0.000 2.335 455 S HA -0.148 4.322 4.470 -0.000 0.000 0.216 455 S C 0.935 175.538 174.600 0.005 0.000 1.032 455 S CA 1.018 59.223 58.200 0.008 0.000 1.000 455 S CB -0.066 63.133 63.200 -0.002 0.000 0.928 455 S HN 0.754 nan 8.310 nan 0.000 0.434 456 N N 1.819 120.519 118.700 -0.000 0.000 2.707 456 N HA 0.477 5.217 4.740 -0.000 0.000 0.235 456 N C -2.483 173.027 175.510 -0.001 0.000 1.028 456 N CA -2.404 50.642 53.050 -0.006 0.000 0.906 456 N CB 1.550 40.025 38.487 -0.020 0.000 1.131 456 N HN 0.086 nan 8.380 nan 0.000 0.509 457 P HA -0.096 nan 4.420 nan 0.000 0.216 457 P C 1.320 178.624 177.300 0.007 0.000 1.153 457 P CA 1.104 64.216 63.100 0.020 0.000 0.844 457 P CB 0.248 31.964 31.700 0.027 0.000 0.787 458 S N -0.644 115.054 115.700 -0.004 0.000 2.383 458 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 458 S C 2.147 176.723 174.600 -0.040 0.000 1.030 458 S CA 1.754 59.945 58.200 -0.015 0.000 1.002 458 S CB -1.637 61.553 63.200 -0.016 0.000 0.829 458 S HN 0.239 nan 8.310 nan 0.000 0.467 459 E N 1.489 121.659 120.200 -0.049 0.000 2.051 459 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 459 E C 2.255 178.783 176.600 -0.122 0.000 0.991 459 E CA 1.552 57.900 56.400 -0.086 0.000 0.799 459 E CB -1.448 28.206 29.700 -0.077 0.000 0.748 459 E HN 0.495 nan 8.360 nan 0.000 0.449 460 V N 1.309 121.180 119.914 -0.072 0.000 2.295 460 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 460 V C 2.715 178.773 176.094 -0.060 0.000 1.049 460 V CA 2.250 64.513 62.300 -0.062 0.000 1.024 460 V CB -0.381 31.479 31.823 0.062 0.000 0.648 460 V HN 0.673 nan 8.190 nan 0.000 0.447 461 E N 0.721 120.911 120.200 -0.017 0.000 2.070 461 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 461 E C 1.988 178.555 176.600 -0.056 0.000 1.004 461 E CA 2.111 58.514 56.400 0.005 0.000 0.805 461 E CB -0.634 29.076 29.700 0.018 0.000 0.744 461 E HN 0.345 nan 8.360 nan 0.000 0.451 462 V N 0.795 120.644 119.914 -0.107 0.000 2.332 462 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 462 V C 2.571 178.519 176.094 -0.243 0.000 1.055 462 V CA 1.875 64.080 62.300 -0.158 0.000 1.038 462 V CB -0.530 31.198 31.823 -0.158 0.000 0.651 462 V HN 0.318 nan 8.190 nan 0.000 0.450 463 L N 0.094 121.108 121.223 -0.348 0.000 2.141 463 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 463 L C 2.744 179.420 176.870 -0.323 0.000 1.094 463 L CA 1.807 56.316 54.840 -0.552 0.000 0.763 463 L CB -0.482 40.877 42.059 -1.167 0.000 0.908 463 L HN 0.450 nan 8.230 nan 0.000 0.437 464 R N 0.733 121.168 120.500 -0.110 0.000 2.119 464 R HA -0.130 4.210 4.340 -0.000 0.000 0.222 464 R C 1.847 178.102 176.300 -0.074 0.000 1.088 464 R CA 1.266 57.451 56.100 0.142 0.000 0.984 464 R CB -0.476 29.988 30.300 0.273 0.000 0.884 464 R HN 0.472 nan 8.270 nan 0.000 0.447 465 E N 1.141 121.160 120.200 -0.301 0.000 2.347 465 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 465 E C 1.415 177.547 176.600 -0.779 0.000 1.008 465 E CA 0.711 56.534 56.400 -0.961 0.000 0.852 465 E CB -0.041 29.365 29.700 -0.490 0.000 0.783 465 E HN 0.400 nan 8.360 nan 0.000 0.505 466 K N 0.909 121.087 120.400 -0.370 0.000 2.076 466 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 466 K C 2.216 178.740 176.600 -0.127 0.000 1.051 466 K CA 1.056 57.205 56.287 -0.230 0.000 0.949 466 K CB 0.042 32.428 32.500 -0.190 0.000 0.726 466 K HN -0.003 nan 8.250 nan 0.000 0.443 467 V N 1.415 121.307 119.914 -0.037 0.000 2.261 467 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 467 V C 2.267 178.460 176.094 0.164 0.000 1.047 467 V CA 1.928 64.294 62.300 0.111 0.000 1.015 467 V CB -0.743 31.222 31.823 0.238 0.000 0.642 467 V HN 0.367 nan 8.190 nan 0.000 0.446 468 Y N 0.888 121.298 120.300 0.183 0.000 2.616 468 Y HA 0.368 4.918 4.550 -0.000 0.000 0.296 468 Y C 2.061 178.058 175.900 0.161 0.000 1.154 468 Y CA 0.379 58.645 58.100 0.276 0.000 1.325 468 Y CB -1.072 37.604 38.460 0.360 0.000 1.007 468 Y HN 0.086 nan 8.280 nan 0.000 0.542 469 A N 0.384 123.234 122.820 0.050 0.000 1.861 469 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 469 A C 2.394 179.976 177.584 -0.003 0.000 1.199 469 A CA 1.363 53.396 52.037 -0.008 0.000 0.613 469 A CB -1.093 17.843 19.000 -0.107 0.000 0.846 469 A HN 0.416 nan 8.150 nan 0.000 0.446 470 S N -0.215 115.500 115.700 0.025 0.000 2.370 470 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 470 S C 1.891 176.550 174.600 0.099 0.000 1.033 470 S CA 1.534 59.766 58.200 0.053 0.000 1.011 470 S CB -0.472 62.764 63.200 0.059 0.000 0.852 470 S HN 0.466 nan 8.310 nan 0.000 0.457 471 L N 2.023 123.330 121.223 0.140 0.000 2.012 471 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 471 L C 2.289 179.251 176.870 0.154 0.000 1.073 471 L CA 2.053 57.025 54.840 0.219 0.000 0.748 471 L CB -0.675 41.591 42.059 0.345 0.000 0.891 471 L HN 0.358 nan 8.230 nan 0.000 0.431 472 E N -1.519 118.554 120.200 -0.213 0.000 2.077 472 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 472 E C 1.872 178.338 176.600 -0.223 0.000 0.989 472 E CA 1.673 57.645 56.400 -0.714 0.000 0.800 472 E CB -0.090 28.782 29.700 -1.379 0.000 0.746 472 E HN 0.573 nan 8.360 nan 0.000 0.452 473 T N 0.149 114.644 114.554 -0.098 0.000 2.622 473 T HA -0.226 4.123 4.350 -0.000 0.000 0.266 473 T C 1.458 176.188 174.700 0.051 0.000 1.047 473 T CA 1.585 63.673 62.100 -0.019 0.000 1.159 473 T CB -0.696 68.179 68.868 0.013 0.000 0.863 473 T HN 0.365 nan 8.240 nan 0.000 0.422 474 Y N 1.313 121.616 120.300 0.006 0.000 2.069 474 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 474 Y C 2.617 178.568 175.900 0.086 0.000 1.175 474 Y CA 1.134 59.262 58.100 0.046 0.000 1.134 474 Y CB -0.935 37.575 38.460 0.082 0.000 0.965 474 Y HN 0.246 nan 8.280 nan 0.000 0.498 475 C N 0.316 119.738 119.300 0.204 0.000 2.411 475 C HA -0.159 4.301 4.460 -0.000 0.000 0.279 475 C C 2.552 177.601 174.990 0.098 0.000 1.288 475 C CA 1.396 60.543 59.018 0.215 0.000 1.764 475 C CB -1.054 26.859 27.740 0.289 0.000 1.974 475 C HN 0.461 nan 8.230 nan 0.000 0.498 476 K N 0.715 121.125 120.400 0.016 0.000 2.116 476 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 476 K C 2.605 179.170 176.600 -0.059 0.000 1.052 476 K CA 1.692 57.975 56.287 -0.008 0.000 0.952 476 K CB -0.673 31.812 32.500 -0.025 0.000 0.729 476 K HN 0.630 nan 8.250 nan 0.000 0.446 477 Q N 1.177 120.907 119.800 -0.117 0.000 1.965 477 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 477 Q C 2.145 177.982 176.000 -0.272 0.000 0.981 477 Q CA 2.111 57.813 55.803 -0.168 0.000 0.834 477 Q CB -0.676 nan 28.738 nan 0.000 0.900 477 Q HN 0.340 nan 8.270 nan 0.000 0.426 478 K N -1.462 118.642 120.400 -0.493 0.000 2.148 478 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 478 K C -0.217 175.882 176.600 -0.835 0.000 1.050 478 K CA 0.978 56.809 56.287 -0.759 0.000 0.942 478 K CB 0.094 31.884 32.500 -1.183 0.000 0.724 478 K HN 0.622 nan 8.250 nan 0.000 0.446 479 Y N 0.170 120.386 120.300 -0.140 0.000 2.495 479 Y HA 0.237 4.787 4.550 -0.000 0.000 0.362 479 Y C -1.941 173.933 175.900 -0.043 0.000 0.956 479 Y CA -2.091 55.968 58.100 -0.067 0.000 1.127 479 Y CB 1.064 39.502 38.460 -0.037 0.000 1.173 479 Y HN 0.091 nan 8.280 nan 0.000 0.639 480 P HA -0.225 nan 4.420 nan 0.000 0.216 480 P C 1.339 178.663 177.300 0.040 0.000 1.150 480 P CA 2.302 65.415 63.100 0.021 0.000 0.837 480 P CB 0.356 32.047 31.700 -0.015 0.000 0.786 481 E N 0.579 120.809 120.200 0.050 0.000 2.268 481 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 481 E C 1.321 177.953 176.600 0.053 0.000 0.995 481 E CA 0.792 57.219 56.400 0.045 0.000 0.836 481 E CB -1.006 28.720 29.700 0.042 0.000 0.763 481 E HN 0.514 nan 8.360 nan 0.000 0.491 482 Q N -0.288 119.561 119.800 0.081 0.000 2.509 482 Q HA 0.435 4.775 4.340 -0.000 0.000 0.230 482 Q C 1.382 177.425 176.000 0.072 0.000 1.089 482 Q CA 0.235 56.077 55.803 0.065 0.000 0.901 482 Q CB 1.299 30.070 28.738 0.055 0.000 1.208 482 Q HN 0.532 nan 8.270 nan 0.000 0.529 483 Q N 1.416 121.249 119.800 0.056 0.000 2.331 483 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 483 Q C 1.650 177.697 176.000 0.078 0.000 0.944 483 Q CA 1.339 57.180 55.803 0.063 0.000 0.892 483 Q CB 0.011 28.777 28.738 0.046 0.000 0.983 483 Q HN 0.761 nan 8.270 nan 0.000 0.482 484 G N -0.053 108.782 108.800 0.057 0.000 3.042 484 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 484 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 484 G C 1.382 176.311 174.900 0.049 0.000 1.166 484 G CA 0.447 45.579 45.100 0.052 0.000 0.767 484 G HN 0.562 nan 8.290 nan 0.000 0.546 485 R N -0.295 120.240 120.500 0.058 0.000 2.091 485 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 485 R C 2.015 178.371 176.300 0.092 0.000 1.136 485 R CA 1.443 57.562 56.100 0.032 0.000 0.959 485 R CB -0.513 29.782 30.300 -0.008 0.000 0.856 485 R HN 0.256 nan 8.270 nan 0.000 0.437 486 F N 1.361 121.317 119.950 0.011 0.000 2.043 486 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 486 F C 2.157 177.952 175.800 -0.008 0.000 1.121 486 F CA 1.669 59.684 58.000 0.025 0.000 1.199 486 F CB -0.992 38.036 39.000 0.046 0.000 0.968 486 F HN 0.157 nan 8.300 nan 0.000 0.478 487 A N 0.425 123.133 122.820 -0.187 0.000 1.851 487 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 487 A C 2.377 179.820 177.584 -0.235 0.000 1.195 487 A CA 2.097 53.945 52.037 -0.315 0.000 0.622 487 A CB -1.154 17.769 19.000 -0.129 0.000 0.831 487 A HN 0.488 nan 8.150 nan 0.000 0.444 488 K N -0.529 119.796 120.400 -0.125 0.000 2.107 488 K HA -0.207 4.113 4.320 -0.000 0.000 0.211 488 K C 1.954 178.480 176.600 -0.124 0.000 1.049 488 K CA 1.831 58.056 56.287 -0.104 0.000 0.927 488 K CB -0.373 32.085 32.500 -0.070 0.000 0.714 488 K HN 0.521 nan 8.250 nan 0.000 0.452 489 L N 0.668 121.815 121.223 -0.126 0.000 1.994 489 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 489 L C 2.424 179.200 176.870 -0.156 0.000 1.071 489 L CA 1.169 55.942 54.840 -0.112 0.000 0.745 489 L CB -0.435 41.596 42.059 -0.046 0.000 0.892 489 L HN 0.268 nan 8.230 nan 0.000 0.431 490 L N -0.382 120.684 121.223 -0.263 0.000 2.127 490 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 490 L C 2.281 179.037 176.870 -0.190 0.000 1.089 490 L CA 1.100 55.779 54.840 -0.268 0.000 0.757 490 L CB -0.542 41.253 42.059 -0.441 0.000 0.899 490 L HN 0.337 nan 8.230 nan 0.000 0.434 491 L N -0.388 120.730 121.223 -0.176 0.000 2.633 491 L HA -0.079 4.261 4.340 -0.000 0.000 0.235 491 L C 2.213 179.018 176.870 -0.108 0.000 1.163 491 L CA 0.125 54.887 54.840 -0.131 0.000 0.859 491 L CB -0.381 41.608 42.059 -0.117 0.000 0.973 491 L HN 0.232 nan 8.230 nan 0.000 0.451 492 R N -0.789 119.645 120.500 -0.111 0.000 2.290 492 R HA 0.100 4.440 4.340 -0.000 0.000 0.197 492 R C 1.820 178.059 176.300 -0.102 0.000 0.913 492 R CA 0.219 56.257 56.100 -0.103 0.000 1.040 492 R CB 0.016 30.253 30.300 -0.106 0.000 0.992 492 R HN 0.217 nan 8.270 nan 0.000 0.500 493 L N 1.581 122.744 121.223 -0.099 0.000 2.056 493 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 493 L C -0.664 176.157 176.870 -0.081 0.000 1.078 493 L CA 1.923 56.709 54.840 -0.089 0.000 0.749 493 L CB -1.850 40.162 42.059 -0.079 0.000 0.901 493 L HN 0.048 nan 8.230 nan 0.000 0.433 494 P HA -0.114 nan 4.420 nan 0.000 0.218 494 P C 1.431 178.691 177.300 -0.067 0.000 1.149 494 P CA 1.645 64.707 63.100 -0.064 0.000 0.817 494 P CB 0.115 31.780 31.700 -0.059 0.000 0.785 495 A N 0.079 122.853 122.820 -0.076 0.000 1.930 495 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 495 A C 2.387 179.915 177.584 -0.094 0.000 1.175 495 A CA 1.061 53.051 52.037 -0.079 0.000 0.627 495 A CB -1.525 17.424 19.000 -0.084 0.000 0.815 495 A HN 0.120 nan 8.150 nan 0.000 0.443 496 L N -1.137 120.021 121.223 -0.109 0.000 2.093 496 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 496 L C 2.730 179.529 176.870 -0.118 0.000 1.085 496 L CA 1.436 56.196 54.840 -0.134 0.000 0.755 496 L CB -0.343 41.628 42.059 -0.148 0.000 0.904 496 L HN 0.388 nan 8.230 nan 0.000 0.435 497 R N 0.769 121.214 120.500 -0.092 0.000 2.075 497 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 497 R C 2.510 178.772 176.300 -0.064 0.000 1.140 497 R CA 2.345 58.400 56.100 -0.075 0.000 0.928 497 R CB -0.890 29.378 30.300 -0.054 0.000 0.834 497 R HN 0.428 nan 8.270 nan 0.000 0.429 498 S N 0.386 116.055 115.700 -0.052 0.000 2.353 498 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 498 S C 2.259 176.836 174.600 -0.038 0.000 1.035 498 S CA 1.601 59.780 58.200 -0.035 0.000 1.025 498 S CB -0.836 62.347 63.200 -0.029 0.000 0.902 498 S HN 0.377 nan 8.310 nan 0.000 0.440 499 I N 2.589 123.124 120.570 -0.059 0.000 2.194 499 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 499 I C 2.903 178.979 176.117 -0.067 0.000 1.093 499 I CA 1.359 62.621 61.300 -0.063 0.000 1.355 499 I CB -1.184 36.762 38.000 -0.089 0.000 1.046 499 I HN 0.498 nan 8.210 nan 0.000 0.413 500 G N 1.038 109.778 108.800 -0.099 0.000 2.459 500 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 500 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 500 G C 1.660 176.515 174.900 -0.076 0.000 1.183 500 G CA 0.570 45.590 45.100 -0.133 0.000 0.776 500 G HN 0.279 nan 8.290 nan 0.000 0.552 501 L N -0.382 120.820 121.223 -0.034 0.000 2.042 501 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 501 L C 2.960 179.874 176.870 0.075 0.000 1.076 501 L CA 1.417 56.271 54.840 0.024 0.000 0.749 501 L CB -0.375 41.700 42.059 0.027 0.000 0.893 501 L HN 0.135 nan 8.230 nan 0.000 0.432 502 K N -0.346 120.093 120.400 0.064 0.000 2.057 502 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 502 K C 2.231 178.943 176.600 0.187 0.000 1.049 502 K CA 1.401 57.769 56.287 0.135 0.000 0.931 502 K CB -0.898 31.648 32.500 0.077 0.000 0.714 502 K HN 0.326 nan 8.250 nan 0.000 0.440 503 C N 0.270 119.608 119.300 0.063 0.000 2.388 503 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 503 C C 2.264 177.355 174.990 0.168 0.000 1.210 503 C CA 0.813 59.872 59.018 0.067 0.000 1.743 503 C CB -1.021 26.719 27.740 0.001 0.000 2.047 503 C HN 0.418 nan 8.230 nan 0.000 0.458 504 L N 1.068 122.367 121.223 0.127 0.000 2.079 504 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 504 L C 2.523 179.559 176.870 0.277 0.000 1.081 504 L CA 1.997 56.931 54.840 0.157 0.000 0.752 504 L CB -1.096 41.048 42.059 0.143 0.000 0.896 504 L HN 0.496 nan 8.230 nan 0.000 0.433 505 E N -1.496 118.903 120.200 0.333 0.000 2.051 505 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 505 E C 2.156 178.952 176.600 0.327 0.000 0.991 505 E CA 1.180 57.798 56.400 0.364 0.000 0.799 505 E CB -0.173 29.655 29.700 0.213 0.000 0.748 505 E HN 0.631 nan 8.360 nan 0.000 0.449 506 H N 0.430 119.614 119.070 0.191 0.000 2.353 506 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 506 H C 2.453 177.976 175.328 0.326 0.000 1.090 506 H CA 0.876 57.049 56.048 0.209 0.000 1.327 506 H CB -0.050 29.875 29.762 0.271 0.000 1.383 506 H HN 0.162 nan 8.280 nan 0.000 0.508 507 L N 0.050 121.524 121.223 0.420 0.000 2.042 507 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 507 L C 2.405 179.403 176.870 0.213 0.000 1.076 507 L CA 1.087 56.106 54.840 0.299 0.000 0.749 507 L CB -0.398 41.753 42.059 0.154 0.000 0.893 507 L HN 0.135 nan 8.230 nan 0.000 0.432 508 F N -0.741 119.334 119.950 0.209 0.000 2.051 508 F HA -0.301 4.226 4.527 -0.000 0.000 0.296 508 F C 2.368 178.245 175.800 0.127 0.000 1.122 508 F CA 1.818 59.907 58.000 0.148 0.000 1.201 508 F CB -0.966 38.108 39.000 0.122 0.000 0.978 508 F HN -0.040 nan 8.300 nan 0.000 0.472 509 F N 0.082 120.124 119.950 0.154 0.000 2.063 509 F HA -0.332 4.195 4.527 -0.000 0.000 0.298 509 F C 2.246 177.977 175.800 -0.114 0.000 1.105 509 F CA 1.748 59.694 58.000 -0.090 0.000 1.215 509 F CB -1.117 37.678 39.000 -0.342 0.000 0.972 509 F HN -0.049 nan 8.300 nan 0.000 0.483 510 F N 0.169 120.158 119.950 0.065 0.000 2.234 510 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 510 F C 2.595 178.351 175.800 -0.074 0.000 1.087 510 F CA 1.562 59.517 58.000 -0.075 0.000 1.340 510 F CB -0.973 38.061 39.000 0.058 0.000 1.031 510 F HN 0.005 nan 8.300 nan 0.000 0.500 511 K N 0.325 120.822 120.400 0.161 0.000 2.217 511 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 511 K C 1.829 178.459 176.600 0.051 0.000 1.051 511 K CA 1.164 57.510 56.287 0.098 0.000 0.952 511 K CB -0.927 nan 32.500 nan 0.000 0.736 511 K HN 0.309 nan 8.250 nan 0.000 0.453 512 L N 0.414 121.648 121.223 0.018 0.000 2.162 512 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 512 L C 2.203 179.010 176.870 -0.105 0.000 1.086 512 L CA 1.794 56.622 54.840 -0.019 0.000 0.778 512 L CB -0.104 41.963 42.059 0.014 0.000 0.928 512 L HN 0.579 nan 8.230 nan 0.000 0.446 513 I N -2.629 117.804 120.570 -0.228 0.000 3.860 513 I HA 0.304 4.474 4.170 -0.000 0.000 0.319 513 I C 1.156 177.213 176.117 -0.100 0.000 1.279 513 I CA -0.158 61.011 61.300 -0.219 0.000 1.220 513 I CB -0.405 37.347 38.000 -0.414 0.000 1.027 513 I HN 0.046 nan 8.210 nan 0.000 0.428 514 G N 1.131 109.904 108.800 -0.044 0.000 2.484 514 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.235 514 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.235 514 G C 0.191 175.086 174.900 -0.009 0.000 1.282 514 G CA 0.318 45.419 45.100 0.001 0.000 0.857 514 G HN 0.545 nan 8.290 nan 0.000 0.571 515 D N -0.675 119.723 120.400 -0.004 0.000 2.782 515 D HA -0.187 4.453 4.640 -0.000 0.000 0.231 515 D C 0.892 177.187 176.300 -0.009 0.000 1.163 515 D CA 1.732 55.728 54.000 -0.006 0.000 0.680 515 D CB -1.037 39.760 40.800 -0.005 0.000 1.062 515 D HN 0.804 nan 8.370 nan 0.000 0.425 516 T N -4.146 110.400 114.554 -0.013 0.000 2.907 516 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 516 T C -1.676 173.017 174.700 -0.012 0.000 1.043 516 T CA -1.445 60.646 62.100 -0.014 0.000 1.003 516 T CB 3.050 71.904 68.868 -0.023 0.000 1.084 516 T HN -0.345 nan 8.240 nan 0.000 0.483 517 P HA -0.123 nan 4.420 nan 0.000 0.219 517 P C 2.023 179.321 177.300 -0.004 0.000 1.144 517 P CA 1.606 64.704 63.100 -0.004 0.000 0.806 517 P CB -0.632 31.067 31.700 -0.002 0.000 0.771 518 I N 1.043 121.606 120.570 -0.013 0.000 2.208 518 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 518 I C 2.472 178.582 176.117 -0.012 0.000 1.097 518 I CA 2.667 63.957 61.300 -0.017 0.000 1.363 518 I CB -1.865 nan 38.000 nan 0.000 1.051 518 I HN 0.009 nan 8.210 nan 0.000 0.413 519 D N 0.389 120.779 120.400 -0.017 0.000 2.104 519 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 519 D C 2.326 178.638 176.300 0.021 0.000 0.994 519 D CA 2.636 56.640 54.000 0.006 0.000 0.830 519 D CB -0.330 40.472 40.800 0.004 0.000 0.959 519 D HN 0.588 nan 8.370 nan 0.000 0.452 520 T N -0.663 113.899 114.554 0.012 0.000 2.759 520 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 520 T C 2.197 176.909 174.700 0.021 0.000 1.042 520 T CA 2.930 65.038 62.100 0.014 0.000 1.140 520 T CB -1.270 67.603 68.868 0.008 0.000 0.864 520 T HN 0.201 nan 8.240 nan 0.000 0.455 521 F N 1.330 121.293 119.950 0.023 0.000 2.126 521 F HA 0.409 4.936 4.527 -0.000 0.000 0.299 521 F C 2.018 177.844 175.800 0.044 0.000 1.096 521 F CA 1.274 59.292 58.000 0.029 0.000 1.255 521 F CB -1.323 37.694 39.000 0.028 0.000 0.997 521 F HN 0.672 nan 8.300 nan 0.000 0.479 522 L N 0.000 121.258 121.223 0.058 0.000 2.949 522 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 522 L CA 0.000 54.892 54.840 0.086 0.000 0.813 522 L CB 0.000 42.138 42.059 0.132 0.000 0.961 522 L HN 0.000 nan 8.230 nan 0.000 0.502