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 3pju_1_A DATA FIRST_RESID 400 DATA SEQUENCE QSLVADVGDD HHAWHRLLDQ ALNQRRFELF FQPVVAAQDT QLVLHYKVLS DATA SEQUENCE RLLDEQGQTI PAGRFLPWLE RFGWTARLDR LMLERVLEQM AGHEESLALN DATA SEQUENCE LSSATLADPQ ALNKVFEILR AHSNLGARLT LEIGEEQLPE QAVLEQLTRR DATA SEQUENCE LRELGFSLSL QRFGGRFSMI GNLARLGLAY LKIDGSYIRA IDQESDKRLF DATA SEQUENCE IEAIQRAAHS IDLPLIAERV ETEGELSVIR EMGLYGVQGQ LFGEPKPWG 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 400 Q HA 0.000 nan 4.340 nan 0.000 0.214 400 Q C 0.000 175.987 176.000 -0.021 0.000 1.003 400 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 400 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 401 S N 1.487 117.174 115.700 -0.022 0.000 2.420 401 S HA 0.677 5.149 4.470 0.003 0.000 0.313 401 S C -0.703 173.880 174.600 -0.028 0.000 1.079 401 S CA -0.479 57.705 58.200 -0.027 0.000 1.104 401 S CB 0.179 63.362 63.200 -0.027 0.000 0.969 401 S HN 0.291 nan 8.310 nan 0.000 0.471 402 L N 3.850 125.054 121.223 -0.032 0.000 2.330 402 L HA 0.826 5.167 4.340 0.003 0.000 0.271 402 L C -0.238 176.607 176.870 -0.042 0.000 1.013 402 L CA -1.164 53.656 54.840 -0.033 0.000 0.816 402 L CB 1.532 43.572 42.059 -0.031 0.000 1.287 402 L HN 0.374 nan 8.230 nan 0.000 0.435 403 V N -1.226 118.662 119.914 -0.043 0.000 2.876 403 V HA 0.998 5.120 4.120 0.003 0.000 0.312 403 V C -0.494 175.568 176.094 -0.052 0.000 1.085 403 V CA -0.541 61.727 62.300 -0.054 0.000 0.945 403 V CB 1.628 33.419 31.823 -0.054 0.000 1.017 403 V HN 0.905 nan 8.190 nan 0.000 0.428 404 A N 2.077 124.857 122.820 -0.066 0.000 2.384 404 A HA 0.773 5.094 4.320 0.003 0.000 0.312 404 A C -0.735 176.804 177.584 -0.076 0.000 1.113 404 A CA -0.495 51.505 52.037 -0.061 0.000 0.779 404 A CB 1.532 20.496 19.000 -0.060 0.000 1.307 404 A HN 1.154 nan 8.150 nan 0.000 0.436 405 D N 0.468 120.834 120.400 -0.057 0.000 2.390 405 D HA 0.221 4.863 4.640 0.003 0.000 0.249 405 D C 1.085 177.331 176.300 -0.090 0.000 1.144 405 D CA 0.590 54.553 54.000 -0.061 0.000 0.880 405 D CB 1.380 42.167 40.800 -0.022 0.000 1.182 405 D HN 0.569 nan 8.370 nan 0.000 0.451 406 V N 3.347 123.167 119.914 -0.157 0.000 2.878 406 V HA 0.243 4.364 4.120 0.003 0.000 0.250 406 V C 1.507 177.523 176.094 -0.130 0.000 1.075 406 V CA 1.754 63.892 62.300 -0.271 0.000 1.096 406 V CB -1.076 30.394 31.823 -0.589 0.000 0.724 406 V HN 0.885 nan 8.190 nan 0.000 0.467 407 G N 1.191 110.000 108.800 0.015 0.000 2.685 407 G HA2 -0.408 3.553 3.960 0.003 0.000 0.329 407 G HA3 -0.408 3.553 3.960 0.003 0.000 0.329 407 G C 0.336 175.483 174.900 0.412 0.000 1.271 407 G CA 0.897 46.106 45.100 0.182 0.000 1.003 407 G HN 0.586 nan 8.290 nan 0.000 0.549 408 D N 1.414 122.039 120.400 0.376 0.000 2.501 408 D HA 0.226 4.868 4.640 0.003 0.000 0.226 408 D C 0.004 176.588 176.300 0.473 0.000 1.198 408 D CA -0.076 54.245 54.000 0.535 0.000 0.830 408 D CB 0.116 41.162 40.800 0.409 0.000 1.014 408 D HN 0.372 nan 8.370 nan 0.000 0.496 409 D N 0.528 121.111 120.400 0.306 0.000 2.338 409 D HA -0.033 4.608 4.640 0.003 0.000 0.255 409 D C 1.474 177.875 176.300 0.169 0.000 1.237 409 D CA -0.133 53.983 54.000 0.194 0.000 0.883 409 D CB 0.704 41.537 40.800 0.056 0.000 1.087 409 D HN 0.365 nan 8.370 nan 0.000 0.485 410 H N 2.761 121.943 119.070 0.186 0.000 2.456 410 H HA -0.117 4.441 4.556 0.003 0.000 0.296 410 H C 1.330 176.742 175.328 0.141 0.000 1.079 410 H CA 1.224 57.410 56.048 0.231 0.000 1.322 410 H CB -0.005 29.963 29.762 0.343 0.000 1.388 410 H HN 0.467 nan 8.280 nan 0.000 0.538 411 H N 0.774 119.606 119.070 -0.398 0.000 2.299 411 H HA 0.046 4.604 4.556 0.003 0.000 0.302 411 H C 2.599 177.864 175.328 -0.104 0.000 1.078 411 H CA 1.371 57.256 56.048 -0.272 0.000 1.323 411 H CB -0.595 28.977 29.762 -0.318 0.000 1.381 411 H HN 0.584 nan 8.280 nan 0.000 0.498 412 A N 0.860 123.677 122.820 -0.005 0.000 1.873 412 A HA -0.217 4.104 4.320 0.003 0.000 0.218 412 A C 2.418 179.915 177.584 -0.144 0.000 1.193 412 A CA 1.787 53.749 52.037 -0.126 0.000 0.629 412 A CB -1.344 17.510 19.000 -0.243 0.000 0.826 412 A HN 0.471 nan 8.150 nan 0.000 0.447 413 W N -1.292 119.913 121.300 -0.159 0.000 2.358 413 W HA -0.151 4.511 4.660 0.003 0.000 0.303 413 W C 2.506 179.087 176.519 0.104 0.000 1.208 413 W CA 1.419 58.667 57.345 -0.161 0.000 1.274 413 W CB -0.444 28.618 29.460 -0.663 0.000 1.138 413 W HN 0.560 nan 8.180 nan 0.000 0.515 414 H N 0.823 119.977 119.070 0.139 0.000 2.290 414 H HA -0.203 4.355 4.556 0.003 0.000 0.298 414 H C 2.324 177.712 175.328 0.100 0.000 1.087 414 H CA 2.409 58.340 56.048 -0.196 0.000 1.291 414 H CB -0.235 29.273 29.762 -0.425 0.000 1.369 414 H HN 0.122 nan 8.280 nan 0.000 0.492 415 R N 0.487 121.113 120.500 0.209 0.000 2.073 415 R HA -0.097 4.244 4.340 0.003 0.000 0.234 415 R C 2.853 179.173 176.300 0.034 0.000 1.134 415 R CA 1.507 57.675 56.100 0.113 0.000 0.952 415 R CB -0.538 29.790 30.300 0.045 0.000 0.850 415 R HN 0.389 nan 8.270 nan 0.000 0.433 416 L N 0.667 121.892 121.223 0.003 0.000 2.012 416 L HA -0.196 4.146 4.340 0.003 0.000 0.210 416 L C 2.120 178.992 176.870 0.003 0.000 1.073 416 L CA 1.569 56.374 54.840 -0.060 0.000 0.748 416 L CB -0.155 41.797 42.059 -0.178 0.000 0.891 416 L HN 0.359 nan 8.230 nan 0.000 0.431 417 L N -0.725 120.602 121.223 0.174 0.000 2.131 417 L HA -0.160 4.182 4.340 0.003 0.000 0.206 417 L C 2.231 179.141 176.870 0.066 0.000 1.087 417 L CA 0.985 55.986 54.840 0.268 0.000 0.767 417 L CB -0.593 41.850 42.059 0.640 0.000 0.917 417 L HN 0.277 nan 8.230 nan 0.000 0.441 418 D N -0.193 120.145 120.400 -0.104 0.000 2.144 418 D HA -0.215 4.427 4.640 0.003 0.000 0.199 418 D C 2.230 178.378 176.300 -0.254 0.000 0.984 418 D CA 1.246 54.952 54.000 -0.490 0.000 0.834 418 D CB 0.169 40.698 40.800 -0.451 0.000 0.955 418 D HN 0.220 nan 8.370 nan 0.000 0.465 419 Q N -0.497 119.222 119.800 -0.136 0.000 2.016 419 Q HA -0.087 4.254 4.340 0.003 0.000 0.200 419 Q C 2.187 178.115 176.000 -0.120 0.000 0.978 419 Q CA 1.265 56.999 55.803 -0.115 0.000 0.833 419 Q CB -0.185 28.496 28.738 -0.095 0.000 0.895 419 Q HN 0.313 nan 8.270 nan 0.000 0.427 420 A N 0.953 123.687 122.820 -0.144 0.000 1.917 420 A HA -0.212 4.109 4.320 0.003 0.000 0.219 420 A C 1.983 179.548 177.584 -0.032 0.000 1.182 420 A CA 1.245 53.139 52.037 -0.238 0.000 0.633 420 A CB -0.648 18.041 19.000 -0.518 0.000 0.819 420 A HN 0.293 nan 8.150 nan 0.000 0.448 421 L N 0.374 121.654 121.223 0.096 0.000 1.994 421 L HA -0.159 4.183 4.340 0.003 0.000 0.208 421 L C 2.153 179.013 176.870 -0.016 0.000 1.071 421 L CA 1.912 56.815 54.840 0.106 0.000 0.745 421 L CB -1.733 40.271 42.059 -0.092 0.000 0.892 421 L HN 0.396 nan 8.230 nan 0.000 0.431 422 N N -0.208 118.435 118.700 -0.095 0.000 2.166 422 N HA -0.177 4.565 4.740 0.003 0.000 0.186 422 N C 1.611 177.089 175.510 -0.054 0.000 1.019 422 N CA 0.950 53.946 53.050 -0.089 0.000 0.856 422 N CB -0.136 38.284 38.487 -0.112 0.000 0.993 422 N HN 0.516 nan 8.380 nan 0.000 0.426 423 Q N 0.360 120.127 119.800 -0.054 0.000 2.320 423 Q HA 0.208 4.550 4.340 0.003 0.000 0.201 423 Q C -0.518 175.465 176.000 -0.028 0.000 0.910 423 Q CA -0.270 55.505 55.803 -0.047 0.000 0.946 423 Q CB 0.528 29.226 28.738 -0.067 0.000 1.062 423 Q HN 0.078 nan 8.270 nan 0.000 0.503 424 R N 0.717 121.222 120.500 0.008 0.000 3.205 424 R HA -0.187 4.155 4.340 0.003 0.000 0.249 424 R C -0.187 176.118 176.300 0.008 0.000 0.937 424 R CA 0.362 56.494 56.100 0.053 0.000 0.641 424 R CB -1.582 28.741 30.300 0.038 0.000 1.114 424 R HN 0.326 nan 8.270 nan 0.000 0.451 425 R N -0.158 120.283 120.500 -0.098 0.000 2.334 425 R HA 0.174 4.515 4.340 0.003 0.000 0.216 425 R C 0.413 176.516 176.300 -0.329 0.000 0.905 425 R CA 0.228 56.186 56.100 -0.238 0.000 1.064 425 R CB 0.242 30.331 30.300 -0.352 0.000 1.046 425 R HN 0.074 nan 8.270 nan 0.000 0.508 426 F N 1.301 121.208 119.950 -0.072 0.000 2.427 426 F HA 0.176 4.705 4.527 0.003 0.000 0.352 426 F C 0.955 176.750 175.800 -0.008 0.000 1.100 426 F CA -0.481 57.478 58.000 -0.069 0.000 1.191 426 F CB 0.818 39.769 39.000 -0.081 0.000 1.128 426 F HN -0.170 nan 8.300 nan 0.000 0.533 427 E N 2.593 122.895 120.200 0.169 0.000 2.263 427 E HA 0.533 4.885 4.350 0.003 0.000 0.264 427 E C -1.375 175.350 176.600 0.209 0.000 0.923 427 E CA -0.749 55.763 56.400 0.187 0.000 0.802 427 E CB 1.234 31.061 29.700 0.212 0.000 1.228 427 E HN 0.501 nan 8.360 nan 0.000 0.417 428 L N 3.756 125.117 121.223 0.230 0.000 2.278 428 L HA 0.392 4.733 4.340 0.003 0.000 0.287 428 L C -0.056 176.996 176.870 0.303 0.000 1.072 428 L CA -0.300 54.600 54.840 0.100 0.000 0.819 428 L CB 0.135 42.183 42.059 -0.018 0.000 1.176 428 L HN 0.399 nan 8.230 nan 0.000 0.435 429 F N 2.204 122.037 119.950 -0.194 0.000 2.450 429 F HA 0.606 5.134 4.527 0.002 0.000 0.328 429 F C -0.119 175.466 175.800 -0.359 0.000 1.068 429 F CA -0.767 57.191 58.000 -0.070 0.000 1.007 429 F CB 1.850 40.892 39.000 0.070 0.000 1.251 429 F HN 0.198 nan 8.300 nan 0.000 0.492 430 F N 0.273 120.417 119.950 0.324 0.000 2.588 430 F HA 0.435 4.963 4.527 0.002 0.000 0.310 430 F C -0.610 175.360 175.800 0.282 0.000 1.082 430 F CA -0.789 57.408 58.000 0.328 0.000 0.929 430 F CB 2.119 41.339 39.000 0.367 0.000 1.254 430 F HN 0.236 nan 8.300 nan 0.000 0.455 431 Q N 3.108 123.194 119.800 0.477 0.000 2.323 431 Q HA 0.390 4.732 4.340 0.003 0.000 0.271 431 Q C -2.715 173.449 176.000 0.273 0.000 1.048 431 Q CA -2.324 53.678 55.803 0.332 0.000 0.792 431 Q CB 3.154 32.033 28.738 0.235 0.000 1.280 431 Q HN 0.178 nan 8.270 nan 0.000 0.441 432 P HA 0.058 nan 4.420 nan 0.000 0.271 432 P C -0.807 176.297 177.300 -0.327 0.000 1.220 432 P CA -0.064 62.881 63.100 -0.259 0.000 0.768 432 P CB 0.894 32.453 31.700 -0.235 0.000 0.848 433 V N 4.835 124.439 119.914 -0.516 0.000 2.417 433 V HA 0.391 4.513 4.120 0.003 0.000 0.291 433 V C 0.430 176.114 176.094 -0.684 0.000 1.024 433 V CA -0.561 61.382 62.300 -0.595 0.000 0.861 433 V CB 1.987 33.315 31.823 -0.825 0.000 0.985 433 V HN 0.345 nan 8.190 nan 0.000 0.436 434 V N 3.352 122.876 119.914 -0.651 0.000 3.007 434 V HA 0.760 4.882 4.120 0.003 0.000 0.311 434 V C 0.193 175.957 176.094 -0.552 0.000 1.120 434 V CA -0.722 61.199 62.300 -0.632 0.000 0.980 434 V CB 2.439 33.772 31.823 -0.816 0.000 1.033 434 V HN 1.006 nan 8.190 nan 0.000 0.429 435 A N 3.031 125.564 122.820 -0.478 0.000 2.491 435 A HA 0.551 4.873 4.320 0.003 0.000 0.261 435 A C 1.413 178.819 177.584 -0.296 0.000 1.101 435 A CA 0.546 52.311 52.037 -0.452 0.000 0.772 435 A CB 0.489 19.271 19.000 -0.364 0.000 1.043 435 A HN 1.619 nan 8.150 nan 0.000 0.501 436 A N 1.910 124.585 122.820 -0.242 0.000 2.024 436 A HA -0.190 4.132 4.320 0.003 0.000 0.220 436 A C 1.974 179.519 177.584 -0.065 0.000 1.164 436 A CA 2.152 54.126 52.037 -0.106 0.000 0.643 436 A CB -0.287 18.677 19.000 -0.059 0.000 0.806 436 A HN 0.838 nan 8.150 nan 0.000 0.451 437 Q N -0.639 119.114 119.800 -0.078 0.000 2.187 437 Q HA 0.001 4.343 4.340 0.003 0.000 0.199 437 Q C -0.469 175.505 176.000 -0.043 0.000 0.957 437 Q CA 1.402 57.181 55.803 -0.039 0.000 0.857 437 Q CB 0.274 29.001 28.738 -0.019 0.000 0.929 437 Q HN 0.553 nan 8.270 nan 0.000 0.453 438 D N -1.697 118.657 120.400 -0.076 0.000 2.319 438 D HA 0.066 4.707 4.640 0.003 0.000 0.237 438 D C -0.070 176.163 176.300 -0.111 0.000 1.353 438 D CA 0.196 54.154 54.000 -0.069 0.000 0.992 438 D CB 0.708 41.473 40.800 -0.058 0.000 1.368 438 D HN 0.099 nan 8.370 nan 0.000 0.564 439 T N 0.514 115.015 114.554 -0.088 0.000 3.163 439 T HA -0.087 4.264 4.350 0.003 0.000 0.260 439 T C 1.212 175.820 174.700 -0.153 0.000 1.156 439 T CA 0.809 62.820 62.100 -0.149 0.000 1.072 439 T CB -0.041 68.819 68.868 -0.013 0.000 0.937 439 T HN 0.367 nan 8.240 nan 0.000 0.528 440 Q N -0.025 119.715 119.800 -0.100 0.000 2.435 440 Q HA 0.301 4.642 4.340 0.003 0.000 0.207 440 Q C 0.565 176.497 176.000 -0.112 0.000 0.956 440 Q CA 0.211 55.963 55.803 -0.085 0.000 0.917 440 Q CB 0.163 28.870 28.738 -0.051 0.000 0.997 440 Q HN 0.455 nan 8.270 nan 0.000 0.497 441 L N 1.895 123.031 121.223 -0.144 0.000 2.262 441 L HA 0.320 4.662 4.340 0.003 0.000 0.288 441 L C -0.982 175.753 176.870 -0.225 0.000 1.035 441 L CA -0.384 54.368 54.840 -0.147 0.000 0.820 441 L CB 1.059 43.045 42.059 -0.122 0.000 1.204 441 L HN -0.131 nan 8.230 nan 0.000 0.424 442 V N 6.750 126.539 119.914 -0.209 0.000 2.406 442 V HA 0.158 4.279 4.120 0.003 0.000 0.272 442 V C 1.225 177.166 176.094 -0.256 0.000 1.043 442 V CA -0.318 61.799 62.300 -0.305 0.000 0.915 442 V CB 1.563 33.199 31.823 -0.312 0.000 0.988 442 V HN 0.795 nan 8.190 nan 0.000 0.466 443 L N 4.376 125.386 121.223 -0.355 0.000 2.034 443 L HA 0.151 4.493 4.340 0.003 0.000 0.203 443 L C 0.862 177.668 176.870 -0.105 0.000 1.074 443 L CA 1.120 55.814 54.840 -0.243 0.000 0.748 443 L CB -0.315 41.518 42.059 -0.376 0.000 0.905 443 L HN 0.968 nan 8.230 nan 0.000 0.439 444 H N -4.656 114.309 119.070 -0.175 0.000 2.918 444 H HA 0.445 5.002 4.556 0.002 0.000 0.303 444 H C -1.724 173.483 175.328 -0.202 0.000 1.380 444 H CA -1.328 54.688 56.048 -0.054 0.000 1.134 444 H CB 0.533 30.349 29.762 0.091 0.000 1.842 444 H HN -0.146 nan 8.280 nan 0.000 0.533 445 Y N 0.212 120.764 120.300 0.420 0.000 2.328 445 Y HA 0.349 4.901 4.550 0.003 0.000 0.337 445 Y C 0.093 176.307 175.900 0.524 0.000 0.966 445 Y CA -0.974 57.387 58.100 0.435 0.000 1.136 445 Y CB 1.721 40.496 38.460 0.526 0.000 1.170 445 Y HN 0.560 nan 8.280 nan 0.000 0.470 446 K N 2.432 123.159 120.400 0.545 0.000 2.322 446 K HA 0.355 4.677 4.320 0.003 0.000 0.283 446 K C -1.207 175.584 176.600 0.319 0.000 1.042 446 K CA -0.157 56.366 56.287 0.393 0.000 0.958 446 K CB 0.492 33.173 32.500 0.302 0.000 0.984 446 K HN 0.471 nan 8.250 nan 0.000 0.473 447 V N 6.222 126.246 119.914 0.183 0.000 2.406 447 V HA 0.271 4.393 4.120 0.003 0.000 0.272 447 V C -0.362 175.723 176.094 -0.016 0.000 1.043 447 V CA -0.823 61.450 62.300 -0.044 0.000 0.915 447 V CB 0.756 32.541 31.823 -0.062 0.000 0.988 447 V HN 0.555 nan 8.190 nan 0.000 0.466 448 L N 4.028 125.231 121.223 -0.033 0.000 2.329 448 L HA 0.492 4.834 4.340 0.003 0.000 0.279 448 L C 0.363 177.260 176.870 0.044 0.000 1.014 448 L CA 0.179 55.045 54.840 0.043 0.000 0.814 448 L CB 1.770 43.895 42.059 0.110 0.000 1.257 448 L HN 0.643 nan 8.230 nan 0.000 0.424 449 S N 3.564 119.315 115.700 0.085 0.000 2.489 449 S HA 0.562 5.034 4.470 0.003 0.000 0.277 449 S C -0.283 174.470 174.600 0.256 0.000 1.230 449 S CA -0.558 57.762 58.200 0.199 0.000 1.053 449 S CB 0.048 63.445 63.200 0.328 0.000 0.955 449 S HN 0.355 nan 8.310 nan 0.000 0.488 450 R N 3.386 123.975 120.500 0.149 0.000 2.480 450 R HA 0.401 4.742 4.340 0.003 0.000 0.306 450 R C -1.275 175.065 176.300 0.066 0.000 0.958 450 R CA -0.862 55.230 56.100 -0.013 0.000 0.861 450 R CB 1.243 31.120 30.300 -0.704 0.000 1.171 450 R HN 0.520 nan 8.270 nan 0.000 0.445 451 L N 4.851 126.112 121.223 0.062 0.000 2.261 451 L HA 0.375 4.716 4.340 0.003 0.000 0.289 451 L C -0.673 176.094 176.870 -0.171 0.000 1.059 451 L CA -0.212 54.466 54.840 -0.270 0.000 0.816 451 L CB 0.515 42.314 42.059 -0.433 0.000 1.191 451 L HN 0.500 nan 8.230 nan 0.000 0.431 452 L N 5.540 126.651 121.223 -0.186 0.000 2.288 452 L HA 0.299 4.641 4.340 0.003 0.000 0.283 452 L C 0.077 176.863 176.870 -0.140 0.000 1.072 452 L CA -0.869 53.907 54.840 -0.107 0.000 0.862 452 L CB 0.280 42.314 42.059 -0.042 0.000 1.245 452 L HN 0.623 nan 8.230 nan 0.000 0.432 453 D N 0.900 121.222 120.400 -0.130 0.000 2.369 453 D HA -0.047 4.594 4.640 0.003 0.000 0.241 453 D C 0.853 177.090 176.300 -0.104 0.000 1.271 453 D CA -0.366 53.548 54.000 -0.142 0.000 0.942 453 D CB 0.963 41.678 40.800 -0.142 0.000 1.129 453 D HN 0.196 nan 8.370 nan 0.000 0.476 454 E N -0.914 119.223 120.200 -0.105 0.000 2.204 454 E HA -0.128 4.223 4.350 0.003 0.000 0.194 454 E C 1.648 178.212 176.600 -0.060 0.000 0.989 454 E CA 0.816 57.169 56.400 -0.079 0.000 0.824 454 E CB -0.055 29.597 29.700 -0.079 0.000 0.756 454 E HN 0.465 nan 8.360 nan 0.000 0.477 455 Q N -0.747 119.014 119.800 -0.065 0.000 2.482 455 Q HA 0.074 4.416 4.340 0.003 0.000 0.209 455 Q C 1.303 177.284 176.000 -0.032 0.000 0.961 455 Q CA 0.785 56.559 55.803 -0.048 0.000 0.945 455 Q CB 0.315 29.020 28.738 -0.055 0.000 1.012 455 Q HN 0.378 nan 8.270 nan 0.000 0.515 456 G N 0.798 109.579 108.800 -0.032 0.000 2.234 456 G HA2 -0.285 3.677 3.960 0.003 0.000 0.235 456 G HA3 -0.285 3.677 3.960 0.003 0.000 0.235 456 G C 0.117 175.017 174.900 -0.000 0.000 0.997 456 G CA 0.188 45.281 45.100 -0.012 0.000 0.623 456 G HN 0.491 nan 8.290 nan 0.000 0.514 457 Q N 1.092 120.886 119.800 -0.010 0.000 2.340 457 Q HA 0.519 4.860 4.340 0.003 0.000 0.249 457 Q C 0.221 176.223 176.000 0.004 0.000 0.957 457 Q CA 0.309 56.115 55.803 0.007 0.000 0.882 457 Q CB 0.879 29.617 28.738 0.001 0.000 1.235 457 Q HN 0.584 nan 8.270 nan 0.000 0.439 458 T N 0.022 114.592 114.554 0.026 0.000 2.795 458 T HA 0.620 4.971 4.350 0.003 0.000 0.282 458 T C -0.373 174.347 174.700 0.034 0.000 0.980 458 T CA -0.786 61.315 62.100 0.003 0.000 1.012 458 T CB 0.297 69.156 68.868 -0.014 0.000 0.936 458 T HN 0.514 nan 8.240 nan 0.000 0.457 459 I N 6.046 126.658 120.570 0.070 0.000 2.406 459 I HA 0.411 4.583 4.170 0.003 0.000 0.290 459 I C -2.228 174.057 176.117 0.280 0.000 0.999 459 I CA -2.831 58.590 61.300 0.202 0.000 1.124 459 I CB 2.378 40.564 38.000 0.310 0.000 1.289 459 I HN 0.482 nan 8.210 nan 0.000 0.441 460 P HA 0.128 nan 4.420 nan 0.000 0.278 460 P C 0.492 177.684 177.300 -0.179 0.000 1.238 460 P CA -0.285 62.844 63.100 0.049 0.000 0.794 460 P CB 1.521 33.231 31.700 0.016 0.000 0.955 461 A N 3.891 126.467 122.820 -0.408 0.000 1.958 461 A HA -0.189 4.133 4.320 0.003 0.000 0.221 461 A C 2.366 179.515 177.584 -0.725 0.000 1.178 461 A CA 2.402 53.806 52.037 -1.055 0.000 0.642 461 A CB -1.977 16.741 19.000 -0.472 0.000 0.816 461 A HN 0.656 nan 8.150 nan 0.000 0.453 462 G N -0.785 107.813 108.800 -0.338 0.000 2.475 462 G HA2 -0.292 3.669 3.960 0.003 0.000 0.220 462 G HA3 -0.292 3.669 3.960 0.003 0.000 0.220 462 G C 1.691 176.474 174.900 -0.195 0.000 1.125 462 G CA 1.444 46.414 45.100 -0.216 0.000 0.755 462 G HN 0.566 nan 8.290 nan 0.000 0.565 463 R N 0.453 120.863 120.500 -0.151 0.000 2.080 463 R HA 0.075 4.417 4.340 0.003 0.000 0.222 463 R C 2.224 178.549 176.300 0.043 0.000 1.107 463 R CA 1.531 57.642 56.100 0.018 0.000 0.980 463 R CB -0.583 29.841 30.300 0.207 0.000 0.879 463 R HN 0.493 nan 8.270 nan 0.000 0.439 464 F N -1.446 118.583 119.950 0.132 0.000 2.530 464 F HA 0.291 4.820 4.527 0.003 0.000 0.292 464 F C 1.479 177.336 175.800 0.095 0.000 1.109 464 F CA -0.017 58.083 58.000 0.167 0.000 1.450 464 F CB -0.734 38.495 39.000 0.382 0.000 1.114 464 F HN -0.118 nan 8.300 nan 0.000 0.560 465 L N 0.951 122.087 121.223 -0.145 0.000 2.043 465 L HA -0.133 4.209 4.340 0.003 0.000 0.212 465 L C -0.404 176.406 176.870 -0.101 0.000 1.075 465 L CA 1.594 56.402 54.840 -0.053 0.000 0.752 465 L CB -1.925 40.015 42.059 -0.199 0.000 0.891 465 L HN 0.130 nan 8.230 nan 0.000 0.432 466 P HA -0.174 nan 4.420 nan 0.000 0.220 466 P C 0.915 177.887 177.300 -0.546 0.000 1.148 466 P CA 1.432 64.287 63.100 -0.408 0.000 0.803 466 P CB -0.055 31.322 31.700 -0.539 0.000 0.782 467 W N -1.639 119.419 121.300 -0.403 0.000 2.494 467 W HA 0.022 4.683 4.660 0.003 0.000 0.286 467 W C 1.862 178.051 176.519 -0.549 0.000 1.218 467 W CA -0.144 56.830 57.345 -0.618 0.000 1.313 467 W CB -1.001 28.129 29.460 -0.549 0.000 1.105 467 W HN -0.159 nan 8.180 nan 0.000 0.561 468 L N 0.859 122.150 121.223 0.113 0.000 2.131 468 L HA -0.180 4.161 4.340 0.003 0.000 0.210 468 L C 2.032 178.886 176.870 -0.026 0.000 1.092 468 L CA 1.778 56.736 54.840 0.196 0.000 0.759 468 L CB -1.213 41.042 42.059 0.325 0.000 0.903 468 L HN 0.061 nan 8.230 nan 0.000 0.435 469 E N -0.993 119.129 120.200 -0.130 0.000 2.015 469 E HA -0.244 4.107 4.350 0.003 0.000 0.191 469 E C 2.315 178.756 176.600 -0.265 0.000 0.991 469 E CA 1.110 57.407 56.400 -0.170 0.000 0.802 469 E CB -0.192 29.392 29.700 -0.193 0.000 0.759 469 E HN 0.296 nan 8.360 nan 0.000 0.447 470 R N 0.131 120.368 120.500 -0.438 0.000 2.117 470 R HA -0.175 4.166 4.340 0.003 0.000 0.243 470 R C 1.415 177.490 176.300 -0.375 0.000 1.143 470 R CA 1.502 57.311 56.100 -0.486 0.000 0.968 470 R CB -0.136 29.740 30.300 -0.707 0.000 0.863 470 R HN 0.139 nan 8.270 nan 0.000 0.444 471 F N -0.244 119.506 119.950 -0.333 0.000 2.765 471 F HA 0.338 4.866 4.527 0.003 0.000 0.302 471 F C 1.445 176.810 175.800 -0.725 0.000 1.111 471 F CA 0.290 57.878 58.000 -0.687 0.000 1.359 471 F CB -0.007 38.102 39.000 -1.486 0.000 1.097 471 F HN 0.250 nan 8.300 nan 0.000 0.577 472 G N -0.252 108.403 108.800 -0.242 0.000 2.246 472 G HA2 -0.280 3.682 3.960 0.003 0.000 0.273 472 G HA3 -0.280 3.682 3.960 0.003 0.000 0.273 472 G C 0.409 175.365 174.900 0.094 0.000 1.055 472 G CA 0.271 45.325 45.100 -0.078 0.000 0.851 472 G HN 0.412 nan 8.290 nan 0.000 0.500 473 W N -0.279 121.087 121.300 0.110 0.000 3.008 473 W HA 0.187 4.848 4.660 0.002 0.000 0.355 473 W C 2.048 178.590 176.519 0.038 0.000 1.095 473 W CA 0.582 57.975 57.345 0.081 0.000 1.738 473 W CB -1.009 28.520 29.460 0.116 0.000 1.091 473 W HN 0.491 nan 8.180 nan 0.000 0.574 474 T N -1.451 113.222 114.554 0.198 0.000 2.803 474 T HA -0.162 4.190 4.350 0.003 0.000 0.269 474 T C 2.012 176.749 174.700 0.061 0.000 1.052 474 T CA 1.755 63.918 62.100 0.105 0.000 1.136 474 T CB -0.329 68.567 68.868 0.046 0.000 0.864 474 T HN -0.009 nan 8.240 nan 0.000 0.467 475 A N 1.949 124.811 122.820 0.069 0.000 1.969 475 A HA 0.018 4.339 4.320 0.003 0.000 0.218 475 A C 2.575 180.167 177.584 0.014 0.000 1.169 475 A CA 1.140 53.193 52.037 0.027 0.000 0.635 475 A CB -0.567 18.451 19.000 0.028 0.000 0.810 475 A HN 0.531 nan 8.150 nan 0.000 0.445 476 R N -1.122 119.407 120.500 0.047 0.000 2.096 476 R HA -0.089 4.253 4.340 0.003 0.000 0.235 476 R C 2.077 178.343 176.300 -0.056 0.000 1.127 476 R CA 1.370 57.467 56.100 -0.006 0.000 0.968 476 R CB -0.525 29.762 30.300 -0.021 0.000 0.861 476 R HN 0.484 nan 8.270 nan 0.000 0.440 477 L N 1.364 122.550 121.223 -0.062 0.000 2.046 477 L HA -0.170 4.172 4.340 0.003 0.000 0.208 477 L C 1.292 178.079 176.870 -0.139 0.000 1.077 477 L CA 1.927 56.659 54.840 -0.181 0.000 0.747 477 L CB -0.344 41.610 42.059 -0.175 0.000 0.896 477 L HN 0.066 nan 8.230 nan 0.000 0.432 478 D N -0.714 119.639 120.400 -0.079 0.000 2.117 478 D HA -0.196 4.446 4.640 0.003 0.000 0.198 478 D C 2.267 178.522 176.300 -0.075 0.000 0.982 478 D CA 1.133 55.090 54.000 -0.073 0.000 0.828 478 D CB -0.138 40.623 40.800 -0.064 0.000 0.967 478 D HN 0.334 nan 8.370 nan 0.000 0.464 479 R N 0.413 120.872 120.500 -0.068 0.000 2.083 479 R HA -0.083 4.258 4.340 0.003 0.000 0.237 479 R C 2.440 178.708 176.300 -0.054 0.000 1.137 479 R CA 0.809 56.874 56.100 -0.059 0.000 0.951 479 R CB -0.407 29.864 30.300 -0.048 0.000 0.851 479 R HN 0.179 nan 8.270 nan 0.000 0.434 480 L N -0.062 121.123 121.223 -0.065 0.000 2.005 480 L HA -0.192 4.150 4.340 0.003 0.000 0.207 480 L C 2.210 179.051 176.870 -0.048 0.000 1.072 480 L CA 1.213 56.021 54.840 -0.053 0.000 0.744 480 L CB -0.164 41.853 42.059 -0.070 0.000 0.895 480 L HN 0.286 nan 8.230 nan 0.000 0.433 481 M N -0.540 119.013 119.600 -0.078 0.000 2.082 481 M HA -0.243 4.239 4.480 0.003 0.000 0.258 481 M C 2.320 178.595 176.300 -0.042 0.000 1.069 481 M CA 1.762 57.029 55.300 -0.055 0.000 1.102 481 M CB -1.437 31.122 32.600 -0.068 0.000 1.336 481 M HN 0.375 nan 8.290 nan 0.000 0.404 482 L N 0.374 121.564 121.223 -0.054 0.000 2.056 482 L HA -0.126 4.215 4.340 0.003 0.000 0.207 482 L C 2.113 178.943 176.870 -0.067 0.000 1.078 482 L CA 1.889 56.691 54.840 -0.062 0.000 0.749 482 L CB -0.658 41.353 42.059 -0.080 0.000 0.901 482 L HN 0.300 nan 8.230 nan 0.000 0.433 483 E N -0.851 119.319 120.200 -0.050 0.000 2.106 483 E HA -0.210 4.142 4.350 0.003 0.000 0.192 483 E C 2.344 178.917 176.600 -0.046 0.000 0.984 483 E CA 0.842 57.216 56.400 -0.043 0.000 0.806 483 E CB -0.087 29.608 29.700 -0.008 0.000 0.750 483 E HN 0.378 nan 8.360 nan 0.000 0.458 484 R N 0.275 120.761 120.500 -0.023 0.000 2.081 484 R HA -0.117 4.225 4.340 0.003 0.000 0.235 484 R C 2.220 178.509 176.300 -0.017 0.000 1.131 484 R CA 1.014 57.110 56.100 -0.005 0.000 0.960 484 R CB -0.078 30.237 30.300 0.025 0.000 0.856 484 R HN 0.068 nan 8.270 nan 0.000 0.436 485 V N 1.236 121.137 119.914 -0.023 0.000 2.343 485 V HA -0.234 3.888 4.120 0.003 0.000 0.247 485 V C 2.258 178.313 176.094 -0.066 0.000 1.051 485 V CA 1.532 63.824 62.300 -0.012 0.000 1.036 485 V CB -0.301 31.527 31.823 0.010 0.000 0.654 485 V HN 0.336 nan 8.190 nan 0.000 0.451 486 L N -0.192 120.951 121.223 -0.133 0.000 2.201 486 L HA -0.163 4.179 4.340 0.003 0.000 0.212 486 L C 2.531 179.255 176.870 -0.243 0.000 1.105 486 L CA 1.628 56.312 54.840 -0.259 0.000 0.775 486 L CB -0.410 41.323 42.059 -0.544 0.000 0.913 486 L HN 0.451 nan 8.230 nan 0.000 0.440 487 E N 0.474 120.581 120.200 -0.155 0.000 2.046 487 E HA -0.283 4.069 4.350 0.003 0.000 0.190 487 E C 2.116 178.655 176.600 -0.102 0.000 0.982 487 E CA 1.249 57.594 56.400 -0.091 0.000 0.800 487 E CB 0.097 29.774 29.700 -0.039 0.000 0.756 487 E HN 0.538 nan 8.360 nan 0.000 0.449 488 Q N 0.204 119.942 119.800 -0.102 0.000 2.297 488 Q HA -0.085 4.256 4.340 0.003 0.000 0.204 488 Q C 1.818 177.628 176.000 -0.317 0.000 0.962 488 Q CA 1.480 57.196 55.803 -0.146 0.000 0.879 488 Q CB -0.299 28.389 28.738 -0.083 0.000 0.947 488 Q HN 0.323 nan 8.270 nan 0.000 0.462 489 M N 0.074 119.476 119.600 -0.330 0.000 2.460 489 M HA 0.061 4.542 4.480 0.003 0.000 0.263 489 M C 2.000 177.998 176.300 -0.503 0.000 1.071 489 M CA 1.069 56.025 55.300 -0.574 0.000 1.096 489 M CB -0.181 32.254 32.600 -0.274 0.000 1.408 489 M HN 0.457 nan 8.290 nan 0.000 0.463 490 A N 0.396 123.049 122.820 -0.279 0.000 2.070 490 A HA -0.019 4.303 4.320 0.003 0.000 0.220 490 A C 2.248 179.728 177.584 -0.173 0.000 1.159 490 A CA 1.693 53.630 52.037 -0.168 0.000 0.656 490 A CB -1.115 17.836 19.000 -0.081 0.000 0.800 490 A HN 0.550 nan 8.150 nan 0.000 0.453 491 G N -1.415 107.244 108.800 -0.235 0.000 2.712 491 G HA2 0.312 4.274 3.960 0.003 0.000 0.212 491 G HA3 0.312 4.274 3.960 0.003 0.000 0.212 491 G C 0.495 175.387 174.900 -0.013 0.000 1.142 491 G CA 0.955 45.993 45.100 -0.103 0.000 0.789 491 G HN 0.901 nan 8.290 nan 0.000 0.535 492 H N -3.801 115.251 119.070 -0.029 0.000 3.393 492 H HA 0.646 5.203 4.556 0.002 0.000 0.302 492 H C -0.264 175.088 175.328 0.039 0.000 1.650 492 H CA -0.771 55.299 56.048 0.037 0.000 1.208 492 H CB 0.770 30.601 29.762 0.116 0.000 1.770 492 H HN -0.148 nan 8.280 nan 0.000 0.662 493 E N -0.267 120.160 120.200 0.378 0.000 2.759 493 E HA 0.140 4.492 4.350 0.003 0.000 0.220 493 E C -0.452 176.342 176.600 0.322 0.000 0.974 493 E CA -0.223 56.325 56.400 0.248 0.000 1.148 493 E CB 1.071 30.863 29.700 0.154 0.000 1.059 493 E HN 0.442 nan 8.360 nan 0.000 0.493 494 E N 1.280 121.801 120.200 0.535 0.000 2.349 494 E HA 0.285 4.636 4.350 0.003 0.000 0.262 494 E C -0.007 176.832 176.600 0.398 0.000 1.088 494 E CA -0.154 56.491 56.400 0.408 0.000 0.899 494 E CB 1.063 30.992 29.700 0.383 0.000 1.044 494 E HN -0.174 nan 8.360 nan 0.000 0.420 495 S N 0.830 116.748 115.700 0.364 0.000 2.578 495 S HA 0.537 5.009 4.470 0.003 0.000 0.283 495 S C -0.352 174.494 174.600 0.411 0.000 1.195 495 S CA -0.641 57.754 58.200 0.324 0.000 1.050 495 S CB 0.657 64.019 63.200 0.270 0.000 1.012 495 S HN 0.182 nan 8.310 nan 0.000 0.511 496 L N 1.405 122.821 121.223 0.323 0.000 2.371 496 L HA 0.841 5.182 4.340 0.003 0.000 0.262 496 L C -0.342 176.625 176.870 0.162 0.000 1.006 496 L CA -0.564 54.475 54.840 0.331 0.000 0.818 496 L CB 1.673 43.924 42.059 0.321 0.000 1.354 496 L HN 0.790 nan 8.230 nan 0.000 0.415 497 A N 2.175 125.070 122.820 0.126 0.000 2.386 497 A HA 0.886 5.208 4.320 0.003 0.000 0.311 497 A C -1.826 175.815 177.584 0.095 0.000 1.068 497 A CA -0.447 51.607 52.037 0.028 0.000 0.743 497 A CB 1.675 20.590 19.000 -0.141 0.000 1.258 497 A HN 0.601 nan 8.150 nan 0.000 0.429 498 L N 1.789 123.052 121.223 0.067 0.000 2.464 498 L HA 0.511 4.853 4.340 0.003 0.000 0.266 498 L C -0.658 176.230 176.870 0.029 0.000 0.965 498 L CA -0.264 54.605 54.840 0.049 0.000 0.833 498 L CB 1.811 43.889 42.059 0.032 0.000 1.296 498 L HN 0.803 nan 8.230 nan 0.000 0.405 499 N N 2.971 121.687 118.700 0.026 0.000 2.444 499 N HA 0.555 5.296 4.740 0.003 0.000 0.255 499 N C -1.307 174.197 175.510 -0.010 0.000 1.255 499 N CA -0.131 52.928 53.050 0.014 0.000 0.933 499 N CB 0.507 39.003 38.487 0.016 0.000 1.143 499 N HN 0.408 nan 8.380 nan 0.000 0.453 500 L N 0.670 121.883 121.223 -0.016 0.000 2.408 500 L HA 0.427 4.769 4.340 0.003 0.000 0.268 500 L C -0.423 176.432 176.870 -0.026 0.000 0.986 500 L CA -0.488 54.331 54.840 -0.035 0.000 0.820 500 L CB 1.672 43.700 42.059 -0.051 0.000 1.303 500 L HN 0.661 nan 8.230 nan 0.000 0.411 501 S N 0.162 115.844 115.700 -0.030 0.000 2.672 501 S HA 0.375 4.847 4.470 0.003 0.000 0.276 501 S C 1.164 175.748 174.600 -0.026 0.000 1.207 501 S CA -0.030 58.156 58.200 -0.024 0.000 1.002 501 S CB 1.137 64.325 63.200 -0.020 0.000 0.998 501 S HN 0.654 nan 8.310 nan 0.000 0.542 502 S N 0.821 116.508 115.700 -0.022 0.000 2.402 502 S HA -0.073 4.398 4.470 0.003 0.000 0.229 502 S C 1.970 176.557 174.600 -0.022 0.000 1.021 502 S CA 0.580 58.768 58.200 -0.020 0.000 0.974 502 S CB -1.112 62.078 63.200 -0.017 0.000 0.800 502 S HN 0.971 nan 8.310 nan 0.000 0.484 503 A N 1.952 124.761 122.820 -0.020 0.000 1.908 503 A HA -0.095 4.226 4.320 0.003 0.000 0.218 503 A C 2.413 179.985 177.584 -0.019 0.000 1.181 503 A CA 2.226 54.255 52.037 -0.012 0.000 0.627 503 A CB -1.668 17.332 19.000 0.001 0.000 0.818 503 A HN 0.542 nan 8.150 nan 0.000 0.445 504 T N 0.249 114.784 114.554 -0.032 0.000 2.777 504 T HA -0.025 4.327 4.350 0.003 0.000 0.266 504 T C 1.796 176.451 174.700 -0.075 0.000 1.040 504 T CA 1.415 63.480 62.100 -0.058 0.000 1.141 504 T CB -0.331 68.490 68.868 -0.078 0.000 0.868 504 T HN 0.386 nan 8.240 nan 0.000 0.444 505 L N 0.629 121.815 121.223 -0.062 0.000 2.093 505 L HA 0.002 4.343 4.340 0.003 0.000 0.208 505 L C 3.024 179.874 176.870 -0.034 0.000 1.085 505 L CA 1.010 55.816 54.840 -0.056 0.000 0.755 505 L CB -0.730 41.309 42.059 -0.033 0.000 0.904 505 L HN 0.221 nan 8.230 nan 0.000 0.435 506 A N -0.134 122.673 122.820 -0.023 0.000 1.835 506 A HA -0.225 4.096 4.320 0.003 0.000 0.215 506 A C 1.077 178.654 177.584 -0.011 0.000 1.199 506 A CA 1.192 53.222 52.037 -0.012 0.000 0.615 506 A CB -0.694 18.301 19.000 -0.009 0.000 0.838 506 A HN 0.380 nan 8.150 nan 0.000 0.444 507 D N 0.508 120.900 120.400 -0.014 0.000 2.402 507 D HA 0.073 4.715 4.640 0.003 0.000 0.268 507 D C -1.313 174.973 176.300 -0.022 0.000 1.294 507 D CA -1.487 52.506 54.000 -0.012 0.000 0.945 507 D CB 0.839 41.634 40.800 -0.007 0.000 1.112 507 D HN 0.170 nan 8.370 nan 0.000 0.517 508 P HA -0.158 nan 4.420 nan 0.000 0.225 508 P C 1.283 178.579 177.300 -0.007 0.000 1.156 508 P CA 0.832 63.931 63.100 -0.002 0.000 0.787 508 P CB 0.318 32.028 31.700 0.017 0.000 0.802 509 Q N 0.349 120.145 119.800 -0.006 0.000 2.016 509 Q HA -0.113 4.229 4.340 0.003 0.000 0.200 509 Q C 2.255 178.236 176.000 -0.031 0.000 0.978 509 Q CA 1.738 57.537 55.803 -0.006 0.000 0.833 509 Q CB -0.654 28.085 28.738 0.002 0.000 0.895 509 Q HN 0.083 nan 8.270 nan 0.000 0.427 510 A N 1.102 123.897 122.820 -0.041 0.000 1.892 510 A HA -0.229 4.093 4.320 0.003 0.000 0.218 510 A C 2.037 179.540 177.584 -0.135 0.000 1.188 510 A CA 1.641 53.637 52.037 -0.068 0.000 0.631 510 A CB -1.039 17.928 19.000 -0.055 0.000 0.822 510 A HN 0.518 nan 8.150 nan 0.000 0.447 511 L N 0.395 121.519 121.223 -0.164 0.000 2.079 511 L HA -0.200 4.142 4.340 0.003 0.000 0.210 511 L C 1.812 178.416 176.870 -0.444 0.000 1.081 511 L CA 2.519 57.162 54.840 -0.328 0.000 0.752 511 L CB -1.003 40.912 42.059 -0.241 0.000 0.896 511 L HN 0.493 nan 8.230 nan 0.000 0.433 512 N N -1.101 117.506 118.700 -0.155 0.000 2.142 512 N HA -0.181 4.561 4.740 0.003 0.000 0.186 512 N C 1.792 177.287 175.510 -0.024 0.000 1.023 512 N CA 0.761 53.811 53.050 -0.001 0.000 0.852 512 N CB -0.109 38.418 38.487 0.066 0.000 0.998 512 N HN 0.119 nan 8.380 nan 0.000 0.424 513 K N 1.070 121.432 120.400 -0.064 0.000 2.032 513 K HA -0.086 4.236 4.320 0.003 0.000 0.209 513 K C 1.821 178.376 176.600 -0.075 0.000 1.048 513 K CA 0.838 57.097 56.287 -0.047 0.000 0.927 513 K CB -0.741 31.731 32.500 -0.047 0.000 0.712 513 K HN 0.015 nan 8.250 nan 0.000 0.441 514 V N 1.196 121.003 119.914 -0.178 0.000 2.231 514 V HA -0.292 3.830 4.120 0.003 0.000 0.250 514 V C 2.345 178.355 176.094 -0.139 0.000 1.058 514 V CA 2.180 64.343 62.300 -0.227 0.000 1.022 514 V CB -0.661 30.925 31.823 -0.394 0.000 0.640 514 V HN 0.114 nan 8.190 nan 0.000 0.445 515 F N 0.242 120.156 119.950 -0.059 0.000 2.161 515 F HA -0.146 4.382 4.527 0.003 0.000 0.300 515 F C 2.423 178.203 175.800 -0.033 0.000 1.089 515 F CA 1.702 59.669 58.000 -0.055 0.000 1.282 515 F CB -0.886 38.096 39.000 -0.031 0.000 1.010 515 F HN 0.202 nan 8.300 nan 0.000 0.485 516 E N 0.647 120.939 120.200 0.153 0.000 2.051 516 E HA -0.151 4.200 4.350 0.003 0.000 0.192 516 E C 2.257 178.897 176.600 0.067 0.000 0.991 516 E CA 1.182 57.636 56.400 0.090 0.000 0.799 516 E CB -0.454 29.279 29.700 0.055 0.000 0.748 516 E HN 0.386 nan 8.360 nan 0.000 0.449 517 I N -0.118 120.485 120.570 0.056 0.000 2.127 517 I HA -0.273 3.898 4.170 0.003 0.000 0.241 517 I C 1.904 178.110 176.117 0.148 0.000 1.075 517 I CA 0.550 61.903 61.300 0.089 0.000 1.334 517 I CB -0.276 37.756 38.000 0.053 0.000 1.040 517 I HN 0.194 nan 8.210 nan 0.000 0.405 518 L N 0.560 121.813 121.223 0.049 0.000 2.013 518 L HA -0.243 4.098 4.340 0.003 0.000 0.212 518 L C 2.582 179.565 176.870 0.190 0.000 1.073 518 L CA 1.770 56.599 54.840 -0.019 0.000 0.753 518 L CB -1.360 40.534 42.059 -0.274 0.000 0.890 518 L HN 0.251 nan 8.230 nan 0.000 0.432 519 R N -0.580 120.004 120.500 0.140 0.000 2.159 519 R HA -0.144 4.197 4.340 0.003 0.000 0.237 519 R C 2.069 178.409 176.300 0.067 0.000 1.131 519 R CA 1.227 57.398 56.100 0.119 0.000 0.982 519 R CB -0.083 30.262 30.300 0.075 0.000 0.868 519 R HN 0.358 nan 8.270 nan 0.000 0.453 520 A N -0.416 122.407 122.820 0.006 0.000 2.119 520 A HA -0.097 4.224 4.320 0.003 0.000 0.217 520 A C 0.280 177.636 177.584 -0.379 0.000 1.153 520 A CA 1.077 52.994 52.037 -0.200 0.000 0.692 520 A CB -0.179 18.642 19.000 -0.298 0.000 0.799 520 A HN 0.511 nan 8.150 nan 0.000 0.458 521 H N -1.591 117.560 119.070 0.135 0.000 2.591 521 H HA 0.324 4.882 4.556 0.002 0.000 0.241 521 H C 0.994 176.450 175.328 0.213 0.000 1.292 521 H CA 0.057 56.200 56.048 0.157 0.000 1.022 521 H CB 0.557 30.422 29.762 0.172 0.000 1.875 521 H HN 0.225 nan 8.280 nan 0.000 0.570 522 S N 0.408 116.236 115.700 0.212 0.000 2.500 522 S HA -0.161 4.311 4.470 0.003 0.000 0.239 522 S C 1.852 176.448 174.600 -0.006 0.000 0.989 522 S CA 1.388 59.668 58.200 0.133 0.000 0.951 522 S CB -0.238 63.013 63.200 0.086 0.000 0.759 522 S HN 0.778 nan 8.310 nan 0.000 0.523 523 N N 0.742 119.464 118.700 0.037 0.000 2.463 523 N HA 0.062 4.803 4.740 0.003 0.000 0.181 523 N C 1.178 176.666 175.510 -0.037 0.000 1.078 523 N CA 0.506 53.554 53.050 -0.004 0.000 0.902 523 N CB -0.171 38.332 38.487 0.026 0.000 0.970 523 N HN 0.325 nan 8.380 nan 0.000 0.451 524 L N -0.492 120.713 121.223 -0.030 0.000 2.640 524 L HA 0.376 4.718 4.340 0.003 0.000 0.230 524 L C 2.259 178.943 176.870 -0.310 0.000 1.123 524 L CA 0.028 54.834 54.840 -0.057 0.000 0.900 524 L CB -0.129 41.983 42.059 0.089 0.000 1.146 524 L HN 0.330 nan 8.230 nan 0.000 0.484 525 G N 1.020 109.374 108.800 -0.743 0.000 2.574 525 G HA2 -0.381 3.580 3.960 0.003 0.000 0.220 525 G HA3 -0.381 3.580 3.960 0.003 0.000 0.220 525 G C 1.652 176.164 174.900 -0.647 0.000 1.173 525 G CA 1.058 45.259 45.100 -1.498 0.000 0.772 525 G HN 0.460 nan 8.290 nan 0.000 0.585 526 A N -0.214 122.419 122.820 -0.313 0.000 2.172 526 A HA 0.110 4.431 4.320 0.003 0.000 0.216 526 A C 2.348 179.910 177.584 -0.037 0.000 1.154 526 A CA 1.316 53.277 52.037 -0.127 0.000 0.701 526 A CB -0.191 18.766 19.000 -0.073 0.000 0.789 526 A HN 0.413 nan 8.150 nan 0.000 0.465 527 R N -2.110 118.370 120.500 -0.035 0.000 2.334 527 R HA 0.310 4.651 4.340 0.003 0.000 0.212 527 R C -0.668 175.708 176.300 0.128 0.000 0.897 527 R CA -0.129 56.012 56.100 0.068 0.000 1.056 527 R CB 0.313 30.656 30.300 0.072 0.000 1.046 527 R HN 0.375 nan 8.270 nan 0.000 0.513 528 L N 0.526 121.835 121.223 0.143 0.000 2.381 528 L HA 0.412 4.754 4.340 0.003 0.000 0.274 528 L C -1.069 175.948 176.870 0.246 0.000 0.988 528 L CA -0.102 54.880 54.840 0.236 0.000 0.824 528 L CB 2.270 44.539 42.059 0.350 0.000 1.263 528 L HN -0.170 nan 8.230 nan 0.000 0.410 529 T N 5.850 120.492 114.554 0.147 0.000 2.797 529 T HA 0.613 4.964 4.350 0.003 0.000 0.279 529 T C -0.280 174.452 174.700 0.054 0.000 0.991 529 T CA -0.344 61.808 62.100 0.087 0.000 0.979 529 T CB 0.990 69.874 68.868 0.026 0.000 0.943 529 T HN 0.442 nan 8.240 nan 0.000 0.444 530 L N 3.038 124.280 121.223 0.033 0.000 2.307 530 L HA 0.534 4.875 4.340 0.003 0.000 0.282 530 L C 0.534 177.393 176.870 -0.017 0.000 1.051 530 L CA -0.593 54.251 54.840 0.006 0.000 0.804 530 L CB 0.925 42.980 42.059 -0.007 0.000 1.197 530 L HN 0.559 nan 8.230 nan 0.000 0.431 531 E N 3.348 123.550 120.200 0.003 0.000 2.256 531 E HA 0.646 4.997 4.350 0.003 0.000 0.267 531 E C -1.228 175.385 176.600 0.020 0.000 0.892 531 E CA -0.731 55.677 56.400 0.013 0.000 0.775 531 E CB 2.980 32.722 29.700 0.070 0.000 1.207 531 E HN 0.383 nan 8.360 nan 0.000 0.420 532 I N 1.130 121.716 120.570 0.028 0.000 2.465 532 I HA 0.333 4.504 4.170 0.003 0.000 0.291 532 I C 0.504 176.660 176.117 0.066 0.000 1.014 532 I CA -0.769 60.553 61.300 0.036 0.000 1.093 532 I CB 2.001 40.019 38.000 0.029 0.000 1.267 532 I HN 0.510 nan 8.210 nan 0.000 0.431 533 G N 2.999 111.836 108.800 0.062 0.000 2.483 533 G HA2 0.066 4.028 3.960 0.003 0.000 0.248 533 G HA3 0.066 4.028 3.960 0.003 0.000 0.248 533 G C 0.630 175.587 174.900 0.095 0.000 1.248 533 G CA -0.223 44.926 45.100 0.082 0.000 0.838 533 G HN 0.864 nan 8.290 nan 0.000 0.566 534 E N 0.894 121.176 120.200 0.137 0.000 2.187 534 E HA -0.239 4.113 4.350 0.003 0.000 0.199 534 E C 2.034 178.679 176.600 0.076 0.000 1.004 534 E CA 1.775 58.261 56.400 0.143 0.000 0.813 534 E CB 0.136 29.926 29.700 0.150 0.000 0.736 534 E HN 0.710 nan 8.360 nan 0.000 0.468 535 E N 0.284 120.512 120.200 0.046 0.000 2.171 535 E HA -0.222 4.130 4.350 0.003 0.000 0.197 535 E C 1.301 177.906 176.600 0.010 0.000 0.997 535 E CA 1.547 57.955 56.400 0.014 0.000 0.810 535 E CB -0.179 29.517 29.700 -0.007 0.000 0.738 535 E HN 0.500 nan 8.360 nan 0.000 0.467 536 Q N 0.278 120.089 119.800 0.018 0.000 2.129 536 Q HA 0.263 4.604 4.340 0.003 0.000 0.274 536 Q C -0.474 175.538 176.000 0.020 0.000 0.854 536 Q CA -0.236 55.572 55.803 0.008 0.000 1.123 536 Q CB 0.063 28.797 28.738 -0.005 0.000 1.226 536 Q HN 0.147 nan 8.270 nan 0.000 0.454 537 L N 3.569 124.815 121.223 0.038 0.000 2.540 537 L HA 0.183 4.525 4.340 0.003 0.000 0.276 537 L C -1.547 175.340 176.870 0.028 0.000 1.212 537 L CA -1.140 53.726 54.840 0.044 0.000 0.893 537 L CB -0.132 41.969 42.059 0.071 0.000 1.138 537 L HN 0.196 nan 8.230 nan 0.000 0.491 538 P HA 0.136 nan 4.420 nan 0.000 0.286 538 P C -0.524 176.789 177.300 0.021 0.000 1.293 538 P CA -0.636 62.475 63.100 0.017 0.000 0.770 538 P CB 0.566 32.275 31.700 0.015 0.000 1.206 539 E N -0.227 119.983 120.200 0.017 0.000 2.409 539 E HA -0.063 4.289 4.350 0.003 0.000 0.257 539 E C 1.116 177.727 176.600 0.019 0.000 1.150 539 E CA -0.069 56.342 56.400 0.017 0.000 0.942 539 E CB 0.338 30.046 29.700 0.013 0.000 0.979 539 E HN 0.386 nan 8.360 nan 0.000 0.447 540 Q N 1.883 121.694 119.800 0.018 0.000 2.096 540 Q HA -0.243 4.098 4.340 0.003 0.000 0.208 540 Q C 1.846 177.854 176.000 0.014 0.000 0.993 540 Q CA 2.726 58.539 55.803 0.016 0.000 0.862 540 Q CB -0.464 28.281 28.738 0.011 0.000 0.915 540 Q HN 0.667 nan 8.270 nan 0.000 0.416 541 A N -0.931 121.896 122.820 0.013 0.000 2.019 541 A HA -0.091 4.231 4.320 0.003 0.000 0.219 541 A C 2.215 179.811 177.584 0.021 0.000 1.164 541 A CA 1.497 53.542 52.037 0.013 0.000 0.644 541 A CB -0.509 18.498 19.000 0.011 0.000 0.805 541 A HN 0.288 nan 8.150 nan 0.000 0.449 542 V N -0.174 119.754 119.914 0.024 0.000 2.379 542 V HA -0.189 3.933 4.120 0.003 0.000 0.245 542 V C 2.471 178.588 176.094 0.038 0.000 1.044 542 V CA 1.496 63.816 62.300 0.034 0.000 1.036 542 V CB -0.726 31.114 31.823 0.029 0.000 0.664 542 V HN 0.564 nan 8.190 nan 0.000 0.453 543 L N -0.119 121.121 121.223 0.029 0.000 2.042 543 L HA -0.248 4.093 4.340 0.003 0.000 0.210 543 L C 2.674 179.558 176.870 0.023 0.000 1.076 543 L CA 1.947 56.802 54.840 0.025 0.000 0.749 543 L CB -0.419 41.651 42.059 0.019 0.000 0.893 543 L HN 0.434 nan 8.230 nan 0.000 0.432 544 E N -0.606 119.605 120.200 0.017 0.000 2.072 544 E HA -0.294 4.058 4.350 0.003 0.000 0.191 544 E C 2.056 178.664 176.600 0.013 0.000 0.985 544 E CA 1.361 57.767 56.400 0.009 0.000 0.801 544 E CB -0.050 29.653 29.700 0.004 0.000 0.750 544 E HN 0.541 nan 8.360 nan 0.000 0.452 545 Q N 1.212 121.027 119.800 0.025 0.000 2.079 545 Q HA -0.144 4.197 4.340 0.003 0.000 0.200 545 Q C 2.188 178.219 176.000 0.051 0.000 0.974 545 Q CA 1.143 56.963 55.803 0.028 0.000 0.840 545 Q CB -0.322 28.441 28.738 0.043 0.000 0.898 545 Q HN 0.282 nan 8.270 nan 0.000 0.430 546 L N 0.378 121.659 121.223 0.096 0.000 2.012 546 L HA -0.187 4.154 4.340 0.003 0.000 0.210 546 L C 2.487 179.420 176.870 0.104 0.000 1.073 546 L CA 2.192 57.130 54.840 0.165 0.000 0.748 546 L CB -0.698 41.437 42.059 0.127 0.000 0.891 546 L HN 0.505 nan 8.230 nan 0.000 0.431 547 T N -0.889 113.696 114.554 0.051 0.000 2.821 547 T HA -0.213 4.139 4.350 0.003 0.000 0.267 547 T C 2.087 176.793 174.700 0.010 0.000 1.046 547 T CA 1.080 63.196 62.100 0.027 0.000 1.139 547 T CB -0.137 68.734 68.868 0.004 0.000 0.871 547 T HN 0.264 nan 8.240 nan 0.000 0.454 548 R N 0.704 121.199 120.500 -0.009 0.000 2.070 548 R HA -0.005 4.336 4.340 0.003 0.000 0.233 548 R C 2.542 178.801 176.300 -0.069 0.000 1.137 548 R CA 1.284 57.364 56.100 -0.033 0.000 0.945 548 R CB -0.425 29.853 30.300 -0.037 0.000 0.845 548 R HN 0.348 nan 8.270 nan 0.000 0.430 549 R N 0.507 120.927 120.500 -0.132 0.000 2.083 549 R HA -0.125 4.217 4.340 0.003 0.000 0.237 549 R C 2.479 178.668 176.300 -0.185 0.000 1.137 549 R CA 1.417 57.333 56.100 -0.307 0.000 0.951 549 R CB -0.698 29.147 30.300 -0.758 0.000 0.851 549 R HN 0.311 nan 8.270 nan 0.000 0.434 550 L N 0.003 121.211 121.223 -0.025 0.000 2.017 550 L HA -0.173 4.169 4.340 0.003 0.000 0.208 550 L C 2.878 179.820 176.870 0.120 0.000 1.073 550 L CA 1.403 56.312 54.840 0.115 0.000 0.745 550 L CB -0.510 41.642 42.059 0.155 0.000 0.894 550 L HN 0.202 nan 8.230 nan 0.000 0.432 551 R N 0.553 121.084 120.500 0.052 0.000 2.105 551 R HA -0.201 4.141 4.340 0.003 0.000 0.239 551 R C 2.084 178.395 176.300 0.019 0.000 1.135 551 R CA 1.679 57.798 56.100 0.033 0.000 0.967 551 R CB -0.101 30.202 30.300 0.005 0.000 0.861 551 R HN 0.409 nan 8.270 nan 0.000 0.442 552 E N 0.304 120.501 120.200 -0.006 0.000 2.077 552 E HA -0.185 4.167 4.350 0.003 0.000 0.193 552 E C 1.950 178.559 176.600 0.014 0.000 0.989 552 E CA 1.412 57.802 56.400 -0.018 0.000 0.800 552 E CB -0.056 29.608 29.700 -0.060 0.000 0.746 552 E HN 0.383 nan 8.360 nan 0.000 0.452 553 L N -0.948 120.313 121.223 0.064 0.000 2.395 553 L HA 0.051 4.392 4.340 0.003 0.000 0.218 553 L C 1.568 178.542 176.870 0.173 0.000 1.130 553 L CA 0.659 55.601 54.840 0.169 0.000 0.826 553 L CB 0.041 42.265 42.059 0.275 0.000 0.941 553 L HN 0.358 nan 8.230 nan 0.000 0.451 554 G N -1.211 107.646 108.800 0.095 0.000 2.168 554 G HA2 -0.235 3.726 3.960 0.003 0.000 0.197 554 G HA3 -0.235 3.726 3.960 0.003 0.000 0.197 554 G C 0.055 174.852 174.900 -0.171 0.000 0.997 554 G CA -0.620 44.438 45.100 -0.070 0.000 0.658 554 G HN 0.133 nan 8.290 nan 0.000 0.513 555 F N 1.780 121.745 119.950 0.025 0.000 2.450 555 F HA 0.713 5.242 4.527 0.003 0.000 0.328 555 F C 1.092 176.902 175.800 0.016 0.000 1.068 555 F CA 0.038 58.058 58.000 0.032 0.000 1.007 555 F CB 1.809 40.840 39.000 0.052 0.000 1.251 555 F HN 0.212 nan 8.300 nan 0.000 0.492 556 S N 1.191 117.012 115.700 0.202 0.000 2.704 556 S HA 0.845 5.316 4.470 0.003 0.000 0.305 556 S C -1.350 173.278 174.600 0.047 0.000 1.107 556 S CA -0.764 57.486 58.200 0.083 0.000 0.993 556 S CB 2.137 65.360 63.200 0.038 0.000 1.110 556 S HN 0.561 nan 8.310 nan 0.000 0.534 557 L N 0.349 121.550 121.223 -0.037 0.000 2.388 557 L HA 0.854 5.196 4.340 0.003 0.000 0.264 557 L C -0.905 175.842 176.870 -0.206 0.000 0.998 557 L CA 0.096 54.890 54.840 -0.076 0.000 0.817 557 L CB 2.148 44.189 42.059 -0.029 0.000 1.338 557 L HN 0.889 nan 8.230 nan 0.000 0.414 558 S N 2.889 118.443 115.700 -0.243 0.000 2.607 558 S HA 0.820 5.292 4.470 0.003 0.000 0.273 558 S C -1.639 172.869 174.600 -0.153 0.000 1.148 558 S CA -0.511 57.466 58.200 -0.372 0.000 0.833 558 S CB 1.778 64.434 63.200 -0.907 0.000 1.130 558 S HN 0.436 nan 8.310 nan 0.000 0.470 559 L N 2.315 123.482 121.223 -0.094 0.000 2.330 559 L HA 0.669 5.010 4.340 0.003 0.000 0.271 559 L C 0.121 177.070 176.870 0.132 0.000 1.013 559 L CA -0.208 54.648 54.840 0.028 0.000 0.816 559 L CB 1.430 43.501 42.059 0.020 0.000 1.287 559 L HN 0.855 nan 8.230 nan 0.000 0.435 560 Q N 0.636 120.545 119.800 0.182 0.000 2.587 560 Q HA 0.669 5.010 4.340 0.003 0.000 0.293 560 Q C -0.577 175.567 176.000 0.241 0.000 1.083 560 Q CA -0.889 55.050 55.803 0.226 0.000 0.792 560 Q CB 1.545 30.402 28.738 0.199 0.000 1.484 560 Q HN 0.415 nan 8.270 nan 0.000 0.446 561 R N -0.616 120.021 120.500 0.228 0.000 3.741 561 R HA -0.202 4.139 4.340 0.003 0.000 0.292 561 R C -0.974 175.488 176.300 0.270 0.000 1.176 561 R CA 0.609 56.831 56.100 0.204 0.000 0.794 561 R CB -1.859 28.515 30.300 0.124 0.000 1.213 561 R HN 0.554 nan 8.270 nan 0.000 0.494 562 F N -0.351 119.713 119.950 0.190 0.000 2.418 562 F HA 0.397 4.925 4.527 0.003 0.000 0.341 562 F C 1.473 177.446 175.800 0.287 0.000 1.120 562 F CA 1.770 59.893 58.000 0.205 0.000 1.232 562 F CB 1.277 40.378 39.000 0.169 0.000 1.175 562 F HN 0.122 nan 8.300 nan 0.000 0.569 563 G N 2.508 111.009 108.800 -0.499 0.000 4.205 563 G HA2 -0.120 3.841 3.960 0.003 0.000 0.200 563 G HA3 -0.120 3.841 3.960 0.003 0.000 0.200 563 G C 1.225 175.982 174.900 -0.237 0.000 1.190 563 G CA 0.053 45.011 45.100 -0.237 0.000 0.861 563 G HN 1.105 nan 8.290 nan 0.000 0.326 564 G N 0.310 109.064 108.800 -0.076 0.000 2.448 564 G HA2 0.000 3.962 3.960 0.003 0.000 0.219 564 G HA3 0.000 3.962 3.960 0.003 0.000 0.219 564 G C 1.292 176.129 174.900 -0.106 0.000 1.127 564 G CA 0.900 45.975 45.100 -0.042 0.000 0.766 564 G HN 0.422 nan 8.290 nan 0.000 0.552 565 R N -0.303 120.037 120.500 -0.268 0.000 2.586 565 R HA 0.193 4.535 4.340 0.003 0.000 0.306 565 R C 1.152 177.391 176.300 -0.102 0.000 1.079 565 R CA -0.671 55.329 56.100 -0.167 0.000 1.083 565 R CB -0.290 29.957 30.300 -0.088 0.000 1.306 565 R HN 0.324 nan 8.270 nan 0.000 0.567 566 F N 1.664 121.470 119.950 -0.239 0.000 2.225 566 F HA -0.263 4.265 4.527 0.001 0.000 0.302 566 F C 1.952 177.826 175.800 0.124 0.000 1.068 566 F CA 1.223 59.247 58.000 0.041 0.000 1.327 566 F CB -0.080 38.987 39.000 0.111 0.000 1.043 566 F HN -0.013 nan 8.300 nan 0.000 0.506 567 S N 0.688 116.387 115.700 -0.001 0.000 2.399 567 S HA -0.326 4.146 4.470 0.003 0.000 0.235 567 S C 1.848 176.399 174.600 -0.083 0.000 1.063 567 S CA 2.133 60.291 58.200 -0.070 0.000 1.070 567 S CB -0.615 62.581 63.200 -0.008 0.000 0.904 567 S HN 0.677 nan 8.310 nan 0.000 0.456 568 M N -0.330 119.283 119.600 0.021 0.000 2.505 568 M HA 0.347 4.829 4.480 0.003 0.000 0.230 568 M C 1.495 177.823 176.300 0.046 0.000 1.153 568 M CA 0.321 55.650 55.300 0.048 0.000 0.997 568 M CB -0.251 32.417 32.600 0.113 0.000 1.606 568 M HN 0.121 nan 8.290 nan 0.000 0.481 569 I N 2.073 122.631 120.570 -0.020 0.000 2.194 569 I HA -0.131 4.041 4.170 0.003 0.000 0.246 569 I C 2.273 178.346 176.117 -0.073 0.000 1.093 569 I CA 2.084 63.359 61.300 -0.042 0.000 1.355 569 I CB -0.609 37.257 38.000 -0.222 0.000 1.046 569 I HN 0.457 nan 8.210 nan 0.000 0.413 570 G N -0.143 108.596 108.800 -0.102 0.000 2.442 570 G HA2 -0.323 3.638 3.960 0.003 0.000 0.219 570 G HA3 -0.323 3.638 3.960 0.003 0.000 0.219 570 G C 1.378 176.251 174.900 -0.045 0.000 1.141 570 G CA 1.104 46.161 45.100 -0.071 0.000 0.763 570 G HN 0.519 nan 8.290 nan 0.000 0.554 571 N N 0.122 118.803 118.700 -0.032 0.000 2.573 571 N HA 0.057 4.799 4.740 0.003 0.000 0.187 571 N C 1.726 177.223 175.510 -0.021 0.000 1.107 571 N CA 0.298 53.338 53.050 -0.017 0.000 0.918 571 N CB -0.013 38.475 38.487 0.001 0.000 0.966 571 N HN 0.313 nan 8.380 nan 0.000 0.448 572 L N -0.707 120.495 121.223 -0.036 0.000 2.567 572 L HA 0.270 4.611 4.340 0.003 0.000 0.225 572 L C 2.071 178.908 176.870 -0.055 0.000 1.119 572 L CA -0.056 54.751 54.840 -0.055 0.000 0.871 572 L CB -0.219 41.781 42.059 -0.098 0.000 1.036 572 L HN 0.149 nan 8.230 nan 0.000 0.459 573 A N 0.815 123.606 122.820 -0.047 0.000 2.024 573 A HA -0.167 4.154 4.320 0.003 0.000 0.220 573 A C 2.173 179.731 177.584 -0.043 0.000 1.164 573 A CA 1.494 53.504 52.037 -0.046 0.000 0.643 573 A CB -0.289 18.687 19.000 -0.041 0.000 0.806 573 A HN 0.421 nan 8.150 nan 0.000 0.451 574 R N -1.222 119.256 120.500 -0.037 0.000 2.508 574 R HA 0.389 4.730 4.340 0.003 0.000 0.300 574 R C 0.873 177.154 176.300 -0.032 0.000 0.970 574 R CA -0.158 55.922 56.100 -0.033 0.000 1.102 574 R CB 0.144 30.428 30.300 -0.027 0.000 1.246 574 R HN 0.410 nan 8.270 nan 0.000 0.539 575 L N -0.115 121.085 121.223 -0.038 0.000 2.418 575 L HA 0.157 4.498 4.340 0.003 0.000 0.218 575 L C 1.133 177.979 176.870 -0.040 0.000 1.125 575 L CA 0.620 55.439 54.840 -0.036 0.000 0.835 575 L CB -0.088 41.946 42.059 -0.042 0.000 0.953 575 L HN 0.401 nan 8.230 nan 0.000 0.454 576 G N 1.459 110.231 108.800 -0.046 0.000 2.305 576 G HA2 -0.290 3.672 3.960 0.003 0.000 0.287 576 G HA3 -0.290 3.672 3.960 0.003 0.000 0.287 576 G C 0.230 175.095 174.900 -0.057 0.000 1.036 576 G CA -0.084 44.989 45.100 -0.046 0.000 0.887 576 G HN 0.251 nan 8.290 nan 0.000 0.505 577 L N -0.939 120.237 121.223 -0.079 0.000 2.506 577 L HA 0.303 4.644 4.340 0.003 0.000 0.281 577 L C 2.087 178.885 176.870 -0.120 0.000 1.228 577 L CA 0.241 55.009 54.840 -0.120 0.000 0.850 577 L CB 0.244 42.215 42.059 -0.147 0.000 1.110 577 L HN 0.286 nan 8.230 nan 0.000 0.496 578 A N 3.237 125.943 122.820 -0.190 0.000 1.898 578 A HA -0.013 4.308 4.320 0.003 0.000 0.216 578 A C 0.373 177.963 177.584 0.010 0.000 1.181 578 A CA 1.500 53.472 52.037 -0.107 0.000 0.620 578 A CB -0.228 18.697 19.000 -0.125 0.000 0.819 578 A HN 0.785 nan 8.150 nan 0.000 0.442 579 Y N -5.137 115.187 120.300 0.039 0.000 2.818 579 Y HA 0.686 5.237 4.550 0.002 0.000 0.341 579 Y C -1.271 174.642 175.900 0.022 0.000 1.283 579 Y CA -1.856 56.276 58.100 0.054 0.000 1.075 579 Y CB 0.609 39.154 38.460 0.143 0.000 1.370 579 Y HN -0.063 nan 8.280 nan 0.000 0.448 580 L N 2.310 123.705 121.223 0.287 0.000 2.376 580 L HA 0.518 4.859 4.340 0.003 0.000 0.275 580 L C -0.953 176.091 176.870 0.290 0.000 0.987 580 L CA -0.873 54.062 54.840 0.157 0.000 0.828 580 L CB 2.004 44.035 42.059 -0.047 0.000 1.249 580 L HN 0.652 nan 8.230 nan 0.000 0.409 581 K N 4.620 125.218 120.400 0.330 0.000 2.276 581 K HA 0.422 4.743 4.320 0.003 0.000 0.285 581 K C -0.624 176.151 176.600 0.292 0.000 1.062 581 K CA -0.640 55.819 56.287 0.285 0.000 0.918 581 K CB 1.300 33.970 32.500 0.283 0.000 1.055 581 K HN 0.338 nan 8.250 nan 0.000 0.477 582 I N 2.866 123.593 120.570 0.261 0.000 2.371 582 I HA 0.031 4.203 4.170 0.003 0.000 0.290 582 I C 0.517 176.806 176.117 0.286 0.000 1.028 582 I CA -0.607 60.879 61.300 0.309 0.000 1.345 582 I CB 0.655 38.808 38.000 0.254 0.000 1.407 582 I HN 0.638 nan 8.210 nan 0.000 0.501 583 D N 4.179 124.779 120.400 0.333 0.000 2.548 583 D HA 0.046 4.688 4.640 0.003 0.000 0.231 583 D C 1.546 177.909 176.300 0.106 0.000 1.142 583 D CA 0.760 54.868 54.000 0.180 0.000 0.866 583 D CB 1.066 41.923 40.800 0.094 0.000 1.190 583 D HN 0.758 nan 8.370 nan 0.000 0.469 584 G N 1.566 110.387 108.800 0.035 0.000 2.448 584 G HA2 -0.278 3.684 3.960 0.003 0.000 0.219 584 G HA3 -0.278 3.684 3.960 0.003 0.000 0.219 584 G C 1.548 176.423 174.900 -0.042 0.000 1.127 584 G CA 0.977 46.088 45.100 0.020 0.000 0.766 584 G HN 0.570 nan 8.290 nan 0.000 0.552 585 S N -0.086 115.509 115.700 -0.175 0.000 2.419 585 S HA -0.129 4.342 4.470 0.003 0.000 0.233 585 S C 2.024 176.475 174.600 -0.247 0.000 1.016 585 S CA 1.148 59.185 58.200 -0.271 0.000 0.974 585 S CB -0.541 62.399 63.200 -0.433 0.000 0.786 585 S HN 0.419 nan 8.310 nan 0.000 0.492 586 Y N 1.775 122.108 120.300 0.056 0.000 2.475 586 Y HA 0.273 4.825 4.550 0.003 0.000 0.289 586 Y C 1.932 177.887 175.900 0.091 0.000 1.121 586 Y CA -0.071 58.087 58.100 0.097 0.000 1.257 586 Y CB -0.466 38.127 38.460 0.221 0.000 1.026 586 Y HN 0.489 nan 8.280 nan 0.000 0.555 587 I N -2.705 117.969 120.570 0.173 0.000 4.057 587 I HA 0.277 4.448 4.170 0.003 0.000 0.334 587 I C 0.679 176.831 176.117 0.059 0.000 1.308 587 I CA -0.700 60.668 61.300 0.113 0.000 1.125 587 I CB -0.284 37.778 38.000 0.103 0.000 1.034 587 I HN -0.324 nan 8.210 nan 0.000 0.401 588 R N 3.107 123.627 120.500 0.032 0.000 2.473 588 R HA 0.364 4.705 4.340 0.003 0.000 0.315 588 R C 1.044 177.350 176.300 0.009 0.000 0.972 588 R CA 0.786 56.889 56.100 0.006 0.000 1.047 588 R CB -0.715 29.573 30.300 -0.019 0.000 0.932 588 R HN 0.543 nan 8.270 nan 0.000 0.411 589 A N 4.465 127.288 122.820 0.005 0.000 2.832 589 A HA -0.234 4.088 4.320 0.003 0.000 0.280 589 A C 1.187 178.779 177.584 0.012 0.000 1.464 589 A CA 0.962 53.001 52.037 0.003 0.000 0.804 589 A CB -2.279 16.720 19.000 -0.002 0.000 1.020 589 A HN 0.906 nan 8.150 nan 0.000 0.563 590 I N 0.028 120.612 120.570 0.022 0.000 2.830 590 I HA -0.171 4.001 4.170 0.003 0.000 0.263 590 I C 1.976 178.106 176.117 0.022 0.000 1.230 590 I CA 1.767 63.087 61.300 0.032 0.000 1.480 590 I CB -0.132 37.897 38.000 0.048 0.000 1.095 590 I HN 0.645 nan 8.210 nan 0.000 0.455 591 D N -0.116 120.293 120.400 0.014 0.000 2.317 591 D HA -0.217 4.425 4.640 0.003 0.000 0.211 591 D C 1.549 177.853 176.300 0.007 0.000 0.966 591 D CA 0.648 54.653 54.000 0.009 0.000 0.876 591 D CB -0.056 40.746 40.800 0.004 0.000 0.927 591 D HN 0.321 nan 8.370 nan 0.000 0.519 592 Q N -0.125 119.679 119.800 0.007 0.000 2.157 592 Q HA 0.268 4.610 4.340 0.003 0.000 0.229 592 Q C -0.877 175.128 176.000 0.007 0.000 0.827 592 Q CA -0.078 55.728 55.803 0.004 0.000 1.055 592 Q CB 0.709 29.447 28.738 0.000 0.000 1.157 592 Q HN 0.245 nan 8.270 nan 0.000 0.482 593 E N -1.303 118.905 120.200 0.012 0.000 3.124 593 E HA 0.058 4.410 4.350 0.003 0.000 0.331 593 E C 0.063 176.677 176.600 0.023 0.000 1.139 593 E CA 0.210 56.619 56.400 0.015 0.000 0.949 593 E CB 0.428 30.137 29.700 0.015 0.000 1.423 593 E HN 0.260 nan 8.360 nan 0.000 0.388 594 S N -0.306 115.406 115.700 0.020 0.000 2.423 594 S HA -0.152 4.319 4.470 0.003 0.000 0.231 594 S C 1.287 175.905 174.600 0.030 0.000 1.014 594 S CA 0.839 59.053 58.200 0.023 0.000 0.965 594 S CB -0.011 63.199 63.200 0.017 0.000 0.785 594 S HN 0.243 nan 8.310 nan 0.000 0.495 595 D N 2.000 122.416 120.400 0.027 0.000 2.311 595 D HA -0.036 4.606 4.640 0.003 0.000 0.212 595 D C 1.657 177.987 176.300 0.050 0.000 0.972 595 D CA 0.923 54.942 54.000 0.032 0.000 0.887 595 D CB -0.214 40.599 40.800 0.022 0.000 0.915 595 D HN 0.546 nan 8.370 nan 0.000 0.497 596 K N 0.043 120.479 120.400 0.060 0.000 2.365 596 K HA 0.026 4.348 4.320 0.003 0.000 0.199 596 K C 1.999 178.669 176.600 0.116 0.000 1.045 596 K CA 0.314 56.660 56.287 0.099 0.000 0.962 596 K CB 0.208 32.769 32.500 0.102 0.000 0.759 596 K HN 0.091 nan 8.250 nan 0.000 0.469 597 R N 0.359 120.903 120.500 0.073 0.000 2.092 597 R HA -0.084 4.258 4.340 0.003 0.000 0.231 597 R C 2.142 178.467 176.300 0.042 0.000 1.119 597 R CA 0.704 56.835 56.100 0.052 0.000 0.970 597 R CB -0.297 30.022 30.300 0.031 0.000 0.864 597 R HN 0.051 nan 8.270 nan 0.000 0.440 598 L N 0.465 121.722 121.223 0.056 0.000 2.046 598 L HA -0.141 4.200 4.340 0.003 0.000 0.208 598 L C 1.924 178.822 176.870 0.046 0.000 1.077 598 L CA 1.565 56.431 54.840 0.044 0.000 0.747 598 L CB -0.648 41.442 42.059 0.053 0.000 0.896 598 L HN 0.051 nan 8.230 nan 0.000 0.432 599 F N -0.076 119.824 119.950 -0.083 0.000 2.069 599 F HA -0.245 4.285 4.527 0.004 0.000 0.298 599 F C 2.304 177.977 175.800 -0.212 0.000 1.113 599 F CA 1.669 59.568 58.000 -0.169 0.000 1.214 599 F CB -0.348 38.540 39.000 -0.186 0.000 0.978 599 F HN 0.033 nan 8.300 nan 0.000 0.474 600 I N 0.862 121.292 120.570 -0.232 0.000 2.248 600 I HA -0.311 3.860 4.170 0.003 0.000 0.248 600 I C 2.455 178.423 176.117 -0.247 0.000 1.107 600 I CA 1.864 62.995 61.300 -0.282 0.000 1.373 600 I CB -1.571 36.392 38.000 -0.061 0.000 1.055 600 I HN 0.407 nan 8.210 nan 0.000 0.418 601 E N 1.009 121.119 120.200 -0.151 0.000 2.077 601 E HA -0.195 4.157 4.350 0.003 0.000 0.193 601 E C 2.299 178.818 176.600 -0.135 0.000 0.989 601 E CA 1.348 57.685 56.400 -0.105 0.000 0.800 601 E CB 0.088 29.758 29.700 -0.050 0.000 0.746 601 E HN 0.430 nan 8.360 nan 0.000 0.452 602 A N 1.120 123.819 122.820 -0.201 0.000 1.902 602 A HA -0.141 4.180 4.320 0.003 0.000 0.217 602 A C 2.148 179.575 177.584 -0.261 0.000 1.181 602 A CA 1.259 53.186 52.037 -0.183 0.000 0.623 602 A CB -0.516 18.372 19.000 -0.187 0.000 0.818 602 A HN 0.333 nan 8.150 nan 0.000 0.443 603 I N -0.903 119.315 120.570 -0.585 0.000 2.233 603 I HA -0.230 3.942 4.170 0.003 0.000 0.243 603 I C 2.751 178.791 176.117 -0.129 0.000 1.093 603 I CA 1.674 62.666 61.300 -0.514 0.000 1.380 603 I CB -0.406 37.165 38.000 -0.714 0.000 1.067 603 I HN 0.430 nan 8.210 nan 0.000 0.413 604 Q N 1.810 121.530 119.800 -0.133 0.000 2.061 604 Q HA -0.260 4.081 4.340 0.003 0.000 0.204 604 Q C 2.208 178.226 176.000 0.031 0.000 0.984 604 Q CA 1.962 57.746 55.803 -0.033 0.000 0.846 604 Q CB -0.345 28.363 28.738 -0.051 0.000 0.902 604 Q HN 0.325 nan 8.270 nan 0.000 0.421 605 R N -0.642 119.867 120.500 0.016 0.000 2.073 605 R HA -0.058 4.283 4.340 0.003 0.000 0.234 605 R C 2.099 178.469 176.300 0.117 0.000 1.134 605 R CA 1.539 57.679 56.100 0.068 0.000 0.952 605 R CB -0.588 29.737 30.300 0.042 0.000 0.850 605 R HN 0.327 nan 8.270 nan 0.000 0.433 606 A N 0.590 123.490 122.820 0.133 0.000 1.898 606 A HA -0.028 4.293 4.320 0.003 0.000 0.216 606 A C 2.377 180.034 177.584 0.122 0.000 1.181 606 A CA 1.531 53.662 52.037 0.157 0.000 0.620 606 A CB -0.847 18.325 19.000 0.286 0.000 0.819 606 A HN 0.549 nan 8.150 nan 0.000 0.442 607 A N -1.341 121.559 122.820 0.134 0.000 1.933 607 A HA -0.207 4.115 4.320 0.003 0.000 0.218 607 A C 2.122 179.748 177.584 0.071 0.000 1.175 607 A CA 1.667 53.754 52.037 0.084 0.000 0.628 607 A CB -0.972 18.072 19.000 0.074 0.000 0.814 607 A HN 0.758 nan 8.150 nan 0.000 0.444 608 H N 0.726 119.800 119.070 0.006 0.000 2.353 608 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 608 H C 2.439 177.762 175.328 -0.009 0.000 1.090 608 H CA 2.067 58.111 56.048 -0.007 0.000 1.327 608 H CB 0.018 29.777 29.762 -0.006 0.000 1.383 608 H HN 0.604 nan 8.280 nan 0.000 0.508 609 S N 1.128 116.805 115.700 -0.039 0.000 2.419 609 S HA -0.141 4.330 4.470 0.003 0.000 0.235 609 S C 1.895 176.431 174.600 -0.108 0.000 1.019 609 S CA 1.289 59.438 58.200 -0.085 0.000 0.982 609 S CB -0.857 62.341 63.200 -0.003 0.000 0.789 609 S HN 0.611 nan 8.310 nan 0.000 0.490 610 I N -2.467 118.053 120.570 -0.084 0.000 3.884 610 I HA 0.399 4.571 4.170 0.003 0.000 0.330 610 I C -0.277 175.780 176.117 -0.100 0.000 1.451 610 I CA -0.190 61.060 61.300 -0.082 0.000 1.165 610 I CB -0.416 37.551 38.000 -0.055 0.000 1.097 610 I HN -0.047 nan 8.210 nan 0.000 0.404 611 D N 2.059 122.366 120.400 -0.155 0.000 2.870 611 D HA -0.159 4.482 4.640 0.003 0.000 0.228 611 D C -0.487 175.761 176.300 -0.086 0.000 1.147 611 D CA 0.651 54.564 54.000 -0.146 0.000 0.757 611 D CB -0.366 40.364 40.800 -0.117 0.000 1.091 611 D HN 0.327 nan 8.370 nan 0.000 0.429 612 L N 0.979 122.170 121.223 -0.053 0.000 2.324 612 L HA 0.454 4.795 4.340 0.003 0.000 0.274 612 L C -2.440 174.442 176.870 0.021 0.000 1.012 612 L CA -1.628 53.198 54.840 -0.024 0.000 0.859 612 L CB 1.364 43.400 42.059 -0.038 0.000 1.224 612 L HN -0.297 nan 8.230 nan 0.000 0.429 613 P HA 0.139 nan 4.420 nan 0.000 0.268 613 P C -0.957 176.441 177.300 0.163 0.000 1.205 613 P CA -0.186 62.947 63.100 0.055 0.000 0.771 613 P CB 0.559 32.223 31.700 -0.060 0.000 0.858 614 L N 4.510 125.833 121.223 0.168 0.000 2.307 614 L HA 0.444 4.786 4.340 0.003 0.000 0.282 614 L C 0.040 177.011 176.870 0.169 0.000 1.051 614 L CA -0.021 54.914 54.840 0.158 0.000 0.804 614 L CB 0.591 42.710 42.059 0.100 0.000 1.197 614 L HN 0.301 nan 8.230 nan 0.000 0.431 615 I N 2.975 123.629 120.570 0.141 0.000 2.478 615 I HA 0.501 4.672 4.170 0.003 0.000 0.287 615 I C -0.178 175.987 176.117 0.079 0.000 1.042 615 I CA -0.715 60.620 61.300 0.058 0.000 1.067 615 I CB 1.907 39.883 38.000 -0.040 0.000 1.233 615 I HN 0.659 nan 8.210 nan 0.000 0.431 616 A N 6.084 128.941 122.820 0.062 0.000 2.363 616 A HA 0.485 4.807 4.320 0.003 0.000 0.270 616 A C -0.085 177.554 177.584 0.092 0.000 1.121 616 A CA -0.289 51.804 52.037 0.093 0.000 0.800 616 A CB 0.386 19.438 19.000 0.086 0.000 1.052 616 A HN 0.748 nan 8.150 nan 0.000 0.493 617 E N 0.650 120.918 120.200 0.112 0.000 2.283 617 E HA 0.430 4.781 4.350 0.003 0.000 0.267 617 E C -0.388 176.266 176.600 0.089 0.000 1.045 617 E CA -0.835 55.627 56.400 0.104 0.000 0.884 617 E CB 0.704 30.472 29.700 0.113 0.000 1.106 617 E HN 0.620 nan 8.360 nan 0.000 0.408 618 R N -0.444 120.107 120.500 0.086 0.000 3.322 618 R HA -0.165 4.177 4.340 0.003 0.000 0.253 618 R C -0.778 175.550 176.300 0.046 0.000 0.987 618 R CA -0.102 56.036 56.100 0.062 0.000 0.666 618 R CB -2.035 28.289 30.300 0.041 0.000 1.072 618 R HN 0.194 nan 8.270 nan 0.000 0.447 619 V N 0.987 120.940 119.914 0.065 0.000 2.508 619 V HA 0.012 4.133 4.120 0.003 0.000 0.281 619 V C 1.442 177.503 176.094 -0.056 0.000 1.041 619 V CA 0.508 62.824 62.300 0.027 0.000 1.016 619 V CB 1.436 33.308 31.823 0.080 0.000 0.984 619 V HN 0.347 nan 8.190 nan 0.000 0.478 620 E N 1.878 122.037 120.200 -0.068 0.000 2.514 620 E HA 0.173 4.524 4.350 0.003 0.000 0.215 620 E C 0.129 176.657 176.600 -0.120 0.000 0.946 620 E CA 0.145 56.489 56.400 -0.093 0.000 1.038 620 E CB 1.115 30.785 29.700 -0.050 0.000 1.069 620 E HN 0.694 nan 8.360 nan 0.000 0.503 621 T N 0.220 114.705 114.554 -0.114 0.000 2.909 621 T HA 0.121 4.473 4.350 0.003 0.000 0.299 621 T C 0.333 174.978 174.700 -0.093 0.000 1.073 621 T CA -0.644 61.402 62.100 -0.089 0.000 0.999 621 T CB 2.011 70.848 68.868 -0.051 0.000 1.098 621 T HN -0.125 nan 8.240 nan 0.000 0.477 622 E N 1.666 121.818 120.200 -0.080 0.000 2.150 622 E HA -0.053 4.298 4.350 0.003 0.000 0.193 622 E C 2.131 178.712 176.600 -0.031 0.000 0.985 622 E CA 1.101 57.465 56.400 -0.059 0.000 0.814 622 E CB -0.300 29.372 29.700 -0.048 0.000 0.752 622 E HN 0.839 nan 8.360 nan 0.000 0.466 623 G N 1.738 110.522 108.800 -0.027 0.000 2.453 623 G HA2 -0.293 3.668 3.960 0.003 0.000 0.215 623 G HA3 -0.293 3.668 3.960 0.003 0.000 0.215 623 G C 1.452 176.348 174.900 -0.006 0.000 1.201 623 G CA 0.799 45.891 45.100 -0.014 0.000 0.784 623 G HN 0.267 nan 8.290 nan 0.000 0.545 624 E N -0.150 120.046 120.200 -0.007 0.000 2.049 624 E HA -0.185 4.167 4.350 0.003 0.000 0.198 624 E C 2.391 179.000 176.600 0.015 0.000 1.007 624 E CA 1.127 57.531 56.400 0.006 0.000 0.809 624 E CB -0.297 29.405 29.700 0.003 0.000 0.749 624 E HN 0.298 nan 8.360 nan 0.000 0.450 625 L N 1.291 122.519 121.223 0.008 0.000 2.081 625 L HA -0.223 4.118 4.340 0.003 0.000 0.212 625 L C 2.359 179.245 176.870 0.027 0.000 1.080 625 L CA 2.361 57.221 54.840 0.033 0.000 0.754 625 L CB -0.690 41.392 42.059 0.039 0.000 0.893 625 L HN 0.144 nan 8.230 nan 0.000 0.433 626 S N -2.269 113.439 115.700 0.013 0.000 2.402 626 S HA -0.105 4.366 4.470 0.003 0.000 0.229 626 S C 1.869 176.476 174.600 0.011 0.000 1.021 626 S CA 1.142 59.348 58.200 0.010 0.000 0.974 626 S CB -0.946 62.256 63.200 0.004 0.000 0.800 626 S HN 0.251 nan 8.310 nan 0.000 0.484 627 V N 2.033 121.955 119.914 0.013 0.000 2.283 627 V HA -0.036 4.086 4.120 0.003 0.000 0.243 627 V C 2.465 178.569 176.094 0.016 0.000 1.039 627 V CA 1.649 63.957 62.300 0.014 0.000 1.016 627 V CB -0.761 31.073 31.823 0.017 0.000 0.650 627 V HN 0.445 nan 8.190 nan 0.000 0.449 628 I N 0.039 120.623 120.570 0.024 0.000 2.185 628 I HA -0.350 3.822 4.170 0.003 0.000 0.246 628 I C 2.730 178.858 176.117 0.018 0.000 1.088 628 I CA 2.208 63.524 61.300 0.026 0.000 1.347 628 I CB -0.408 37.616 38.000 0.039 0.000 1.041 628 I HN 0.247 nan 8.210 nan 0.000 0.415 629 R N 0.835 121.345 120.500 0.016 0.000 2.066 629 R HA -0.206 4.136 4.340 0.003 0.000 0.232 629 R C 2.312 178.615 176.300 0.004 0.000 1.131 629 R CA 1.723 57.828 56.100 0.009 0.000 0.955 629 R CB -0.275 30.030 30.300 0.009 0.000 0.851 629 R HN 0.366 nan 8.270 nan 0.000 0.432 630 E N 0.408 120.610 120.200 0.004 0.000 2.070 630 E HA -0.230 4.122 4.350 0.003 0.000 0.197 630 E C 1.682 178.278 176.600 -0.006 0.000 1.004 630 E CA 1.736 58.135 56.400 -0.000 0.000 0.805 630 E CB -0.050 29.651 29.700 0.001 0.000 0.744 630 E HN 0.421 nan 8.360 nan 0.000 0.451 631 M N -0.922 118.676 119.600 -0.005 0.000 2.659 631 M HA 0.070 4.552 4.480 0.003 0.000 0.243 631 M C 1.205 177.493 176.300 -0.020 0.000 1.111 631 M CA 0.864 56.156 55.300 -0.013 0.000 1.070 631 M CB 0.653 33.246 32.600 -0.011 0.000 1.525 631 M HN 0.386 nan 8.290 nan 0.000 0.517 632 G N 0.768 109.561 108.800 -0.012 0.000 2.157 632 G HA2 -0.217 3.744 3.960 0.003 0.000 0.248 632 G HA3 -0.217 3.744 3.960 0.003 0.000 0.248 632 G C -0.121 174.786 174.900 0.012 0.000 0.979 632 G CA -0.495 44.596 45.100 -0.016 0.000 0.650 632 G HN 0.294 nan 8.290 nan 0.000 0.529 633 L N -0.576 120.663 121.223 0.026 0.000 2.467 633 L HA 0.412 4.754 4.340 0.003 0.000 0.270 633 L C 1.703 178.638 176.870 0.109 0.000 1.205 633 L CA -0.031 54.847 54.840 0.063 0.000 0.828 633 L CB 0.101 42.189 42.059 0.049 0.000 1.101 633 L HN 0.198 nan 8.230 nan 0.000 0.479 634 Y N 1.164 121.458 120.300 -0.011 0.000 2.206 634 Y HA 0.246 4.798 4.550 0.003 0.000 0.292 634 Y C 1.005 176.871 175.900 -0.055 0.000 1.123 634 Y CA 0.725 58.812 58.100 -0.021 0.000 1.142 634 Y CB -0.040 38.420 38.460 0.000 0.000 1.006 634 Y HN 0.484 nan 8.280 nan 0.000 0.518 635 G N -0.614 108.092 108.800 -0.156 0.000 2.642 635 G HA2 0.554 4.515 3.960 0.003 0.000 0.293 635 G HA3 0.554 4.515 3.960 0.003 0.000 0.293 635 G C -1.907 172.892 174.900 -0.168 0.000 1.341 635 G CA -0.163 44.745 45.100 -0.320 0.000 0.916 635 G HN 0.423 nan 8.290 nan 0.000 0.474 636 V N -1.503 118.282 119.914 -0.215 0.000 3.049 636 V HA 0.935 5.057 4.120 0.003 0.000 0.309 636 V C -0.944 175.074 176.094 -0.127 0.000 1.148 636 V CA -1.001 61.254 62.300 -0.076 0.000 0.990 636 V CB 1.314 33.180 31.823 0.071 0.000 1.039 636 V HN 1.238 nan 8.190 nan 0.000 0.430 637 Q N 2.160 121.994 119.800 0.057 0.000 2.456 637 Q HA 1.007 5.348 4.340 0.003 0.000 0.284 637 Q C -0.400 175.759 176.000 0.266 0.000 1.061 637 Q CA 0.106 55.981 55.803 0.119 0.000 0.799 637 Q CB 1.917 30.667 28.738 0.020 0.000 1.445 637 Q HN 2.455 nan 8.270 nan 0.000 0.411 638 G N 0.191 109.180 108.800 0.315 0.000 2.359 638 G HA2 0.007 3.969 3.960 0.003 0.000 0.293 638 G HA3 0.007 3.969 3.960 0.003 0.000 0.293 638 G C -0.500 174.467 174.900 0.111 0.000 1.300 638 G CA -0.259 44.943 45.100 0.170 0.000 0.888 638 G HN 0.554 nan 8.290 nan 0.000 0.541 639 Q N -0.860 118.953 119.800 0.021 0.000 2.364 639 Q HA -0.051 4.291 4.340 0.003 0.000 0.209 639 Q C 2.578 178.515 176.000 -0.106 0.000 0.977 639 Q CA 1.311 57.109 55.803 -0.009 0.000 0.885 639 Q CB -0.085 28.648 28.738 -0.007 0.000 0.941 639 Q HN 0.468 nan 8.270 nan 0.000 0.464 640 L N -0.553 120.501 121.223 -0.281 0.000 2.191 640 L HA -0.118 4.224 4.340 0.003 0.000 0.212 640 L C 0.791 177.297 176.870 -0.607 0.000 1.103 640 L CA 1.572 56.104 54.840 -0.514 0.000 0.769 640 L CB 0.024 41.621 42.059 -0.771 0.000 0.908 640 L HN 0.109 nan 8.230 nan 0.000 0.438 641 F N 0.027 119.969 119.950 -0.014 0.000 2.639 641 F HA 0.605 5.133 4.527 0.003 0.000 0.300 641 F C 1.164 176.962 175.800 -0.004 0.000 1.109 641 F CA 0.059 58.046 58.000 -0.020 0.000 1.335 641 F CB -0.439 38.537 39.000 -0.041 0.000 1.014 641 F HN 0.077 nan 8.300 nan 0.000 0.537 642 G N 0.064 108.916 108.800 0.087 0.000 2.459 642 G HA2 -0.058 3.903 3.960 0.003 0.000 0.685 642 G HA3 -0.058 3.903 3.960 0.003 0.000 0.685 642 G C -0.970 173.986 174.900 0.092 0.000 1.303 642 G CA -1.281 43.866 45.100 0.078 0.000 0.907 642 G HN -0.099 nan 8.290 nan 0.000 0.632 643 E N 0.182 120.432 120.200 0.083 0.000 2.345 643 E HA 0.442 4.794 4.350 0.003 0.000 0.259 643 E C -2.104 174.582 176.600 0.144 0.000 1.117 643 E CA -1.402 55.062 56.400 0.108 0.000 0.913 643 E CB 0.473 30.233 29.700 0.099 0.000 1.057 643 E HN 0.258 nan 8.360 nan 0.000 0.432 644 P HA 0.009 nan 4.420 nan 0.000 0.266 644 P C -0.487 176.943 177.300 0.217 0.000 1.215 644 P CA 0.540 63.805 63.100 0.275 0.000 0.763 644 P CB 0.205 32.123 31.700 0.362 0.000 0.806 645 K N 3.245 123.657 120.400 0.020 0.000 2.466 645 K HA 0.733 5.054 4.320 0.003 0.000 0.260 645 K C -3.222 173.091 176.600 -0.479 0.000 1.011 645 K CA -2.669 53.405 56.287 -0.355 0.000 0.871 645 K CB 1.145 33.554 32.500 -0.152 0.000 1.404 645 K HN -0.005 nan 8.250 nan 0.000 0.450 646 P HA -0.027 nan 4.420 nan 0.000 0.274 646 P C -0.632 176.729 177.300 0.101 0.000 1.256 646 P CA -0.560 62.427 63.100 -0.188 0.000 0.795 646 P CB 0.352 31.946 31.700 -0.177 0.000 1.038 647 W N 0.906 122.222 121.300 0.027 0.000 2.293 647 W HA 0.296 4.958 4.660 0.002 0.000 0.342 647 W C 0.176 176.529 176.519 -0.276 0.000 1.274 647 W CA 1.431 58.581 57.345 -0.326 0.000 1.290 647 W CB 0.219 29.467 29.460 -0.354 0.000 1.176 647 W HN 0.584 nan 8.180 nan 0.000 0.570 648 G N 0.000 107.963 108.800 -1.395 0.000 5.446 648 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 648 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 648 G CA 0.000 44.472 45.100 -1.046 0.000 0.502 648 G HN 0.000 nan 8.290 nan 0.000 0.925