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 1qiu_1_B DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGNKNDDK LTLWTTPDPS PNCRIHSDND DATA SEQUENCE CKFTLVLTKC GSQVLATVAA LAVSGDLSSM TGTVASVSIF LRFDQNGVLM DATA SEQUENCE ENSSLKKHYW NFRNGNSTNA NPYTNAVGFM PNLLAYPKTQ SQTAKNNIVS DATA SEQUENCE QVYLHGDKTK PMILTITLNG TSESTETSEV STYSMSFTWS WESGKYTTET DATA SEQUENCE FATNSYTFSY IAQE 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.213 176.094 0.199 0.000 1.182 319 V CA 0.000 62.381 62.300 0.135 0.000 1.235 319 V CB 0.000 31.921 31.823 0.163 0.000 1.184 320 S N 4.135 119.916 115.700 0.135 0.000 2.617 320 S HA 0.916 5.386 4.470 -0.001 0.000 0.283 320 S C -0.589 174.076 174.600 0.109 0.000 1.189 320 S CA -0.602 57.683 58.200 0.142 0.000 1.036 320 S CB 2.266 65.514 63.200 0.081 0.000 1.014 320 S HN 0.909 nan 8.310 nan 0.000 0.522 321 I N 0.278 120.910 120.570 0.103 0.000 2.865 321 I HA 0.475 4.644 4.170 -0.001 0.000 0.302 321 I C -1.102 175.014 176.117 -0.002 0.000 1.140 321 I CA -0.887 60.401 61.300 -0.020 0.000 1.021 321 I CB 2.184 40.045 38.000 -0.232 0.000 1.233 321 I HN 0.691 nan 8.210 nan 0.000 0.427 322 K N 5.522 125.904 120.400 -0.030 0.000 2.423 322 K HA 0.316 4.636 4.320 -0.001 0.000 0.234 322 K C 0.513 177.100 176.600 -0.021 0.000 1.051 322 K CA -0.361 55.919 56.287 -0.011 0.000 1.021 322 K CB 0.838 33.334 32.500 -0.007 0.000 1.474 322 K HN 0.512 nan 8.250 nan 0.000 0.474 323 K N -0.112 120.281 120.400 -0.011 0.000 2.218 323 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 323 K C 1.471 178.069 176.600 -0.004 0.000 1.046 323 K CA 1.720 58.001 56.287 -0.011 0.000 0.933 323 K CB 0.047 32.557 32.500 0.017 0.000 0.728 323 K HN 0.400 nan 8.250 nan 0.000 0.454 324 S N -0.128 115.573 115.700 0.002 0.000 2.660 324 S HA 0.034 4.503 4.470 -0.001 0.000 0.228 324 S C 0.775 175.374 174.600 -0.003 0.000 0.966 324 S CA 0.123 58.325 58.200 0.002 0.000 0.940 324 S CB 0.226 63.429 63.200 0.005 0.000 0.773 324 S HN -0.030 nan 8.310 nan 0.000 0.535 325 S N 0.342 116.037 115.700 -0.008 0.000 2.740 325 S HA 0.584 5.054 4.470 -0.001 0.000 0.244 325 S C 1.031 175.623 174.600 -0.014 0.000 1.101 325 S CA -0.306 57.888 58.200 -0.010 0.000 1.123 325 S CB 0.444 63.637 63.200 -0.011 0.000 1.012 325 S HN 0.869 nan 8.310 nan 0.000 0.491 326 G N 1.372 110.166 108.800 -0.011 0.000 2.205 326 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.261 326 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.261 326 G C -0.025 174.867 174.900 -0.013 0.000 0.980 326 G CA 0.122 45.218 45.100 -0.007 0.000 0.632 326 G HN 0.501 nan 8.290 nan 0.000 0.533 327 L N 0.032 121.228 121.223 -0.044 0.000 2.334 327 L HA 0.761 5.100 4.340 -0.001 0.000 0.275 327 L C 0.178 176.976 176.870 -0.119 0.000 1.036 327 L CA -1.100 53.685 54.840 -0.092 0.000 0.807 327 L CB 1.794 43.770 42.059 -0.138 0.000 1.231 327 L HN 0.186 nan 8.230 nan 0.000 0.438 328 N N 0.386 118.988 118.700 -0.163 0.000 2.732 328 N HA 0.496 5.236 4.740 -0.001 0.000 0.259 328 N C -1.753 173.623 175.510 -0.223 0.000 1.402 328 N CA -0.540 52.430 53.050 -0.134 0.000 0.829 328 N CB 1.646 40.125 38.487 -0.013 0.000 1.495 328 N HN 0.181 nan 8.380 nan 0.000 0.511 329 F N 0.826 120.783 119.950 0.012 0.000 2.411 329 F HA 0.281 4.807 4.527 -0.001 0.000 0.352 329 F C 0.299 176.102 175.800 0.005 0.000 1.123 329 F CA -0.760 57.243 58.000 0.006 0.000 1.044 329 F CB 1.101 40.103 39.000 0.004 0.000 1.135 329 F HN 0.243 nan 8.300 nan 0.000 0.461 330 D N 5.122 125.657 120.400 0.224 0.000 2.493 330 D HA 0.060 4.699 4.640 -0.001 0.000 0.235 330 D C 0.121 176.489 176.300 0.114 0.000 1.117 330 D CA 0.107 54.182 54.000 0.125 0.000 0.930 330 D CB 0.007 40.847 40.800 0.066 0.000 1.010 330 D HN 0.628 nan 8.370 nan 0.000 0.514 331 N N 3.346 122.102 118.700 0.092 0.000 2.727 331 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 331 N C -0.234 175.297 175.510 0.036 0.000 1.040 331 N CA 1.338 54.411 53.050 0.039 0.000 0.712 331 N CB -1.250 37.253 38.487 0.027 0.000 0.912 331 N HN 0.618 nan 8.380 nan 0.000 0.545 332 T N -3.408 111.161 114.554 0.024 0.000 7.013 332 T HA -0.211 4.139 4.350 -0.001 0.000 0.288 332 T C 0.266 175.121 174.700 0.258 0.000 2.146 332 T CA 1.615 63.699 62.100 -0.026 0.000 3.498 332 T CB -1.442 67.384 68.868 -0.070 0.000 1.517 332 T HN 1.103 nan 8.240 nan 0.000 1.113 333 A N 1.037 124.020 122.820 0.270 0.000 2.276 333 A HA 0.697 5.016 4.320 -0.001 0.000 0.300 333 A C 0.352 178.043 177.584 0.178 0.000 1.235 333 A CA -0.501 51.652 52.037 0.193 0.000 0.867 333 A CB 0.178 19.226 19.000 0.081 0.000 1.137 333 A HN 0.568 nan 8.150 nan 0.000 0.527 334 I N 2.110 122.715 120.570 0.058 0.000 2.618 334 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 334 I C 0.766 176.801 176.117 -0.137 0.000 1.146 334 I CA 0.608 61.786 61.300 -0.204 0.000 1.425 334 I CB 0.870 38.761 38.000 -0.181 0.000 1.383 334 I HN 0.742 nan 8.210 nan 0.000 0.562 335 A N 7.371 130.092 122.820 -0.166 0.000 2.587 335 A HA 0.768 5.088 4.320 -0.001 0.000 0.293 335 A C -0.639 176.906 177.584 -0.065 0.000 1.087 335 A CA -0.712 51.262 52.037 -0.105 0.000 0.692 335 A CB 1.415 20.370 19.000 -0.076 0.000 1.291 335 A HN 0.671 nan 8.150 nan 0.000 0.407 336 I N -0.537 120.039 120.570 0.011 0.000 2.342 336 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 336 I C 0.045 176.281 176.117 0.198 0.000 1.010 336 I CA -0.397 60.960 61.300 0.096 0.000 1.308 336 I CB 1.245 39.338 38.000 0.155 0.000 1.400 336 I HN 0.741 nan 8.210 nan 0.000 0.488 337 N N 5.481 124.242 118.700 0.102 0.000 2.605 337 N HA 0.338 5.077 4.740 -0.001 0.000 0.258 337 N C -0.049 175.496 175.510 0.057 0.000 1.156 337 N CA -0.363 52.741 53.050 0.091 0.000 1.008 337 N CB 0.555 39.065 38.487 0.038 0.000 1.354 337 N HN 0.888 nan 8.380 nan 0.000 0.509 338 A N 2.424 125.271 122.820 0.045 0.000 2.454 338 A HA 0.465 4.785 4.320 -0.001 0.000 0.260 338 A C 0.780 178.304 177.584 -0.100 0.000 1.106 338 A CA -0.130 51.828 52.037 -0.131 0.000 0.780 338 A CB 0.617 19.309 19.000 -0.513 0.000 1.044 338 A HN 0.686 nan 8.150 nan 0.000 0.498 339 G N 1.249 109.998 108.800 -0.086 0.000 3.122 339 G HA2 0.481 4.441 3.960 -0.001 0.000 0.180 339 G HA3 0.481 4.441 3.960 -0.001 0.000 0.180 339 G C -0.492 174.367 174.900 -0.068 0.000 1.279 339 G CA -0.951 44.113 45.100 -0.060 0.000 0.987 339 G HN 0.745 nan 8.290 nan 0.000 0.589 340 K N 0.193 120.565 120.400 -0.046 0.000 2.491 340 K HA 0.328 4.648 4.320 -0.001 0.000 0.279 340 K C 1.067 177.639 176.600 -0.046 0.000 1.026 340 K CA 1.256 57.517 56.287 -0.042 0.000 1.070 340 K CB 0.464 32.947 32.500 -0.029 0.000 0.887 340 K HN 1.103 nan 8.250 nan 0.000 0.481 341 G N 2.159 110.931 108.800 -0.047 0.000 2.176 341 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.253 341 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.253 341 G C -0.104 174.766 174.900 -0.051 0.000 0.979 341 G CA -0.134 44.941 45.100 -0.041 0.000 0.641 341 G HN 0.452 nan 8.290 nan 0.000 0.530 342 L N -0.199 120.970 121.223 -0.089 0.000 2.350 342 L HA 0.879 5.219 4.340 -0.001 0.000 0.260 342 L C 0.078 176.806 176.870 -0.236 0.000 1.015 342 L CA -0.722 54.032 54.840 -0.142 0.000 0.821 342 L CB 2.214 44.176 42.059 -0.161 0.000 1.370 342 L HN 0.549 nan 8.230 nan 0.000 0.416 343 E N 0.188 120.191 120.200 -0.327 0.000 2.435 343 E HA 0.429 4.779 4.350 -0.001 0.000 0.277 343 E C -1.870 174.424 176.600 -0.511 0.000 1.106 343 E CA -0.840 55.288 56.400 -0.454 0.000 0.868 343 E CB 1.331 30.923 29.700 -0.180 0.000 1.454 343 E HN 0.180 nan 8.360 nan 0.000 0.452 344 F N 1.286 121.241 119.950 0.009 0.000 2.426 344 F HA 0.266 4.793 4.527 -0.001 0.000 0.348 344 F C 0.158 175.960 175.800 0.003 0.000 1.124 344 F CA -1.036 56.965 58.000 0.003 0.000 1.008 344 F CB 1.350 40.350 39.000 -0.000 0.000 1.139 344 F HN 0.367 nan 8.300 nan 0.000 0.452 345 D N 2.646 123.149 120.400 0.172 0.000 2.359 345 D HA -0.046 4.594 4.640 -0.001 0.000 0.273 345 D C 0.833 177.184 176.300 0.086 0.000 1.362 345 D CA 0.378 54.431 54.000 0.089 0.000 1.010 345 D CB 0.501 41.327 40.800 0.043 0.000 1.090 345 D HN 0.646 nan 8.370 nan 0.000 0.521 346 T N 0.634 115.236 114.554 0.080 0.000 3.284 346 T HA 0.216 4.566 4.350 -0.001 0.000 0.249 346 T C 0.568 175.291 174.700 0.038 0.000 0.944 346 T CA -0.601 61.535 62.100 0.060 0.000 0.919 346 T CB -0.027 68.881 68.868 0.067 0.000 1.089 346 T HN 0.166 nan 8.240 nan 0.000 0.576 347 N N 0.922 119.640 118.700 0.030 0.000 2.113 347 N HA 0.076 4.815 4.740 -0.001 0.000 0.223 347 N C 0.669 176.185 175.510 0.011 0.000 1.310 347 N CA 0.199 53.262 53.050 0.020 0.000 0.896 347 N CB 1.067 39.567 38.487 0.022 0.000 1.097 347 N HN 0.684 nan 8.380 nan 0.000 0.507 348 T N -1.040 113.519 114.554 0.009 0.000 2.791 348 T HA 0.072 4.422 4.350 -0.001 0.000 0.323 348 T C 1.502 176.203 174.700 0.001 0.000 1.082 348 T CA -0.005 62.095 62.100 0.001 0.000 1.084 348 T CB 0.774 69.642 68.868 -0.001 0.000 0.992 348 T HN -0.087 nan 8.240 nan 0.000 0.547 349 S N 0.691 116.390 115.700 -0.003 0.000 2.419 349 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 349 S C 1.713 176.311 174.600 -0.003 0.000 1.016 349 S CA 1.243 59.442 58.200 -0.002 0.000 0.974 349 S CB -0.347 62.851 63.200 -0.004 0.000 0.786 349 S HN 0.832 nan 8.310 nan 0.000 0.492 350 E N 1.484 121.682 120.200 -0.005 0.000 2.447 350 E HA 0.079 4.428 4.350 -0.001 0.000 0.195 350 E C 0.800 177.396 176.600 -0.007 0.000 1.028 350 E CA -0.013 56.383 56.400 -0.007 0.000 0.876 350 E CB 0.153 29.847 29.700 -0.010 0.000 0.885 350 E HN 0.486 nan 8.360 nan 0.000 0.500 351 S N 1.779 117.477 115.700 -0.003 0.000 2.580 351 S HA 0.090 4.560 4.470 -0.001 0.000 0.266 351 S C -1.996 172.604 174.600 -0.000 0.000 1.354 351 S CA -1.038 57.162 58.200 -0.000 0.000 1.008 351 S CB 0.340 63.546 63.200 0.010 0.000 0.898 351 S HN -0.162 nan 8.310 nan 0.000 0.555 352 P HA 0.357 nan 4.420 nan 0.000 0.244 352 P C -0.315 176.976 177.300 -0.015 0.000 1.632 352 P CA 0.053 63.152 63.100 -0.001 0.000 0.944 352 P CB 0.115 31.818 31.700 0.005 0.000 1.569 353 D N -0.549 119.839 120.400 -0.021 0.000 2.716 353 D HA 0.172 4.811 4.640 -0.001 0.000 0.273 353 D C 0.776 177.047 176.300 -0.048 0.000 1.024 353 D CA 0.528 54.508 54.000 -0.034 0.000 0.944 353 D CB 0.633 41.418 40.800 -0.025 0.000 1.186 353 D HN 0.194 nan 8.370 nan 0.000 0.485 354 I N 3.006 123.554 120.570 -0.037 0.000 2.417 354 I HA 0.147 4.316 4.170 -0.001 0.000 0.283 354 I C -0.605 175.491 176.117 -0.034 0.000 1.121 354 I CA -0.360 60.915 61.300 -0.041 0.000 1.211 354 I CB 0.069 38.052 38.000 -0.028 0.000 1.492 354 I HN -0.287 nan 8.210 nan 0.000 0.522 355 N N 7.061 125.729 118.700 -0.053 0.000 2.420 355 N HA 0.302 5.042 4.740 -0.001 0.000 0.249 355 N C -2.226 173.289 175.510 0.008 0.000 1.033 355 N CA -1.064 51.979 53.050 -0.012 0.000 0.944 355 N CB 1.003 39.489 38.487 -0.003 0.000 1.113 355 N HN 0.289 nan 8.380 nan 0.000 0.502 356 P HA 0.226 nan 4.420 nan 0.000 0.274 356 P C -0.032 177.385 177.300 0.196 0.000 1.256 356 P CA -0.491 62.653 63.100 0.074 0.000 0.795 356 P CB 1.474 33.194 31.700 0.034 0.000 1.038 357 I N 0.947 121.643 120.570 0.211 0.000 2.396 357 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 357 I C 0.128 176.291 176.117 0.077 0.000 0.999 357 I CA -0.480 60.971 61.300 0.253 0.000 1.310 357 I CB 0.595 38.745 38.000 0.250 0.000 1.404 357 I HN 0.444 nan 8.210 nan 0.000 0.496 358 K N 3.839 124.249 120.400 0.017 0.000 2.466 358 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 358 K C -0.883 175.716 176.600 -0.002 0.000 1.011 358 K CA -0.779 55.508 56.287 -0.000 0.000 0.871 358 K CB 1.168 33.660 32.500 -0.013 0.000 1.404 358 K HN 0.487 nan 8.250 nan 0.000 0.450 359 T N -1.006 113.586 114.554 0.064 0.000 2.907 359 T HA 0.201 4.551 4.350 -0.001 0.000 0.298 359 T C -0.218 174.537 174.700 0.092 0.000 1.017 359 T CA -0.757 61.387 62.100 0.073 0.000 1.118 359 T CB 0.619 69.560 68.868 0.121 0.000 0.948 359 T HN 0.567 nan 8.240 nan 0.000 0.531 360 K N 3.173 123.583 120.400 0.017 0.000 2.263 360 K HA 0.299 4.619 4.320 -0.001 0.000 0.282 360 K C -0.612 175.983 176.600 -0.009 0.000 1.089 360 K CA -0.695 55.595 56.287 0.005 0.000 0.907 360 K CB 0.166 32.646 32.500 -0.034 0.000 1.148 360 K HN 0.496 nan 8.250 nan 0.000 0.470 361 I N 2.760 123.320 120.570 -0.017 0.000 2.577 361 I HA 0.393 4.563 4.170 -0.001 0.000 0.305 361 I C 1.011 177.083 176.117 -0.075 0.000 0.986 361 I CA -0.376 60.868 61.300 -0.093 0.000 1.189 361 I CB 1.377 39.219 38.000 -0.264 0.000 1.355 361 I HN 0.822 nan 8.210 nan 0.000 0.476 362 G N 3.178 111.930 108.800 -0.080 0.000 3.302 362 G HA2 0.392 4.352 3.960 -0.001 0.000 0.170 362 G HA3 0.392 4.352 3.960 -0.001 0.000 0.170 362 G C -0.813 174.049 174.900 -0.064 0.000 1.119 362 G CA -0.204 44.862 45.100 -0.058 0.000 0.826 362 G HN 0.491 nan 8.290 nan 0.000 0.646 363 S N -0.463 115.208 115.700 -0.049 0.000 2.565 363 S HA 0.459 4.929 4.470 -0.001 0.000 0.276 363 S C 1.168 175.738 174.600 -0.050 0.000 1.326 363 S CA 0.888 59.060 58.200 -0.046 0.000 1.045 363 S CB 1.006 64.184 63.200 -0.036 0.000 0.918 363 S HN 2.019 nan 8.310 nan 0.000 0.505 364 G N 1.712 110.482 108.800 -0.050 0.000 2.217 364 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.246 364 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.246 364 G C -0.016 174.856 174.900 -0.047 0.000 0.990 364 G CA -0.037 45.035 45.100 -0.046 0.000 0.627 364 G HN 0.617 nan 8.290 nan 0.000 0.522 365 I N 0.420 120.945 120.570 -0.075 0.000 2.646 365 I HA 0.717 4.887 4.170 -0.001 0.000 0.299 365 I C -0.668 175.347 176.117 -0.170 0.000 1.036 365 I CA -0.884 60.350 61.300 -0.110 0.000 1.074 365 I CB 2.179 40.097 38.000 -0.137 0.000 1.258 365 I HN -0.003 nan 8.210 nan 0.000 0.430 366 D N 1.814 122.101 120.400 -0.189 0.000 2.596 366 D HA 0.442 5.082 4.640 -0.001 0.000 0.262 366 D C -1.585 174.571 176.300 -0.240 0.000 1.210 366 D CA -0.265 53.607 54.000 -0.215 0.000 0.873 366 D CB 1.802 42.566 40.800 -0.059 0.000 1.408 366 D HN 0.131 nan 8.370 nan 0.000 0.441 367 Y N 0.991 121.297 120.300 0.010 0.000 2.330 367 Y HA 0.370 4.919 4.550 -0.001 0.000 0.336 367 Y C 0.962 176.863 175.900 0.002 0.000 1.036 367 Y CA -0.690 57.412 58.100 0.003 0.000 1.125 367 Y CB 0.762 39.222 38.460 0.002 0.000 1.194 367 Y HN 0.196 nan 8.280 nan 0.000 0.469 368 N N 1.611 120.421 118.700 0.182 0.000 2.326 368 N HA -0.018 4.722 4.740 -0.001 0.000 0.239 368 N C 1.018 176.571 175.510 0.073 0.000 1.301 368 N CA 0.110 53.211 53.050 0.086 0.000 0.909 368 N CB 0.725 39.239 38.487 0.045 0.000 1.156 368 N HN 0.618 nan 8.380 nan 0.000 0.462 369 E N 0.350 120.574 120.200 0.040 0.000 2.150 369 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 369 E C 0.980 177.586 176.600 0.010 0.000 0.985 369 E CA 0.667 57.082 56.400 0.025 0.000 0.814 369 E CB -0.271 29.439 29.700 0.018 0.000 0.752 369 E HN 0.615 nan 8.360 nan 0.000 0.466 370 N N -0.119 118.586 118.700 0.008 0.000 2.550 370 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 370 N C 0.887 176.392 175.510 -0.009 0.000 1.110 370 N CA 0.723 53.771 53.050 -0.003 0.000 0.912 370 N CB 0.257 38.741 38.487 -0.005 0.000 0.968 370 N HN 0.208 nan 8.380 nan 0.000 0.448 371 G N -0.284 108.517 108.800 0.001 0.000 2.175 371 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 371 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 371 G C 0.148 175.069 174.900 0.034 0.000 0.982 371 G CA 0.196 45.275 45.100 -0.034 0.000 0.641 371 G HN 0.591 nan 8.290 nan 0.000 0.527 372 A N 0.164 123.026 122.820 0.070 0.000 2.313 372 A HA 0.784 5.103 4.320 -0.001 0.000 0.261 372 A C 0.646 178.337 177.584 0.178 0.000 1.090 372 A CA 0.236 52.328 52.037 0.091 0.000 0.807 372 A CB 0.335 19.353 19.000 0.030 0.000 1.055 372 A HN 0.543 nan 8.150 nan 0.000 0.492 373 M N 1.330 121.010 119.600 0.132 0.000 2.188 373 M HA 0.481 4.961 4.480 -0.001 0.000 0.357 373 M C -0.473 175.826 176.300 -0.001 0.000 1.204 373 M CA 0.086 55.427 55.300 0.068 0.000 1.095 373 M CB 0.656 33.276 32.600 0.034 0.000 1.604 373 M HN 0.644 nan 8.290 nan 0.000 0.464 374 I N -0.651 119.904 120.570 -0.025 0.000 2.865 374 I HA 0.588 4.757 4.170 -0.001 0.000 0.302 374 I C -0.083 176.054 176.117 0.034 0.000 1.140 374 I CA -1.005 60.288 61.300 -0.010 0.000 1.021 374 I CB 2.226 40.209 38.000 -0.029 0.000 1.233 374 I HN 0.608 nan 8.210 nan 0.000 0.427 375 T N 0.472 115.098 114.554 0.121 0.000 2.834 375 T HA 0.181 4.531 4.350 -0.001 0.000 0.298 375 T C -0.081 174.707 174.700 0.147 0.000 0.966 375 T CA -0.566 61.606 62.100 0.120 0.000 1.141 375 T CB 0.801 69.760 68.868 0.151 0.000 0.905 375 T HN 0.750 nan 8.240 nan 0.000 0.535 376 K N 4.109 124.532 120.400 0.039 0.000 2.220 376 K HA 0.276 4.596 4.320 -0.001 0.000 0.283 376 K C -0.370 176.207 176.600 -0.038 0.000 1.098 376 K CA -0.484 55.812 56.287 0.015 0.000 0.928 376 K CB -0.130 32.359 32.500 -0.018 0.000 1.214 376 K HN 0.631 nan 8.250 nan 0.000 0.442 377 L N 3.370 124.542 121.223 -0.085 0.000 2.326 377 L HA 0.362 4.702 4.340 -0.001 0.000 0.278 377 L C 0.988 177.772 176.870 -0.143 0.000 1.092 377 L CA -0.510 54.219 54.840 -0.185 0.000 0.810 377 L CB 1.349 43.163 42.059 -0.409 0.000 1.153 377 L HN 0.749 nan 8.230 nan 0.000 0.439 378 G N 1.181 109.898 108.800 -0.139 0.000 3.008 378 G HA2 0.627 4.586 3.960 -0.001 0.000 0.181 378 G HA3 0.627 4.586 3.960 -0.001 0.000 0.181 378 G C -0.631 174.183 174.900 -0.144 0.000 1.309 378 G CA -0.433 44.593 45.100 -0.122 0.000 1.009 378 G HN 0.741 nan 8.290 nan 0.000 0.584 379 A N -1.359 121.374 122.820 -0.145 0.000 2.546 379 A HA 0.481 4.800 4.320 -0.001 0.000 0.243 379 A C 1.535 179.023 177.584 -0.160 0.000 1.063 379 A CA 1.515 53.451 52.037 -0.168 0.000 0.757 379 A CB -0.660 18.225 19.000 -0.192 0.000 0.991 379 A HN 2.540 nan 8.150 nan 0.000 0.503 380 G N 1.043 109.746 108.800 -0.162 0.000 2.217 380 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.246 380 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.246 380 G C 0.037 174.848 174.900 -0.148 0.000 0.990 380 G CA 0.436 45.446 45.100 -0.149 0.000 0.627 380 G HN 0.891 nan 8.290 nan 0.000 0.522 381 L N 0.493 121.615 121.223 -0.169 0.000 2.301 381 L HA 0.862 5.201 4.340 -0.001 0.000 0.264 381 L C 0.421 177.137 176.870 -0.257 0.000 1.016 381 L CA -0.347 54.373 54.840 -0.201 0.000 0.821 381 L CB 2.350 44.279 42.059 -0.216 0.000 1.346 381 L HN 0.654 nan 8.230 nan 0.000 0.429 382 S N -0.421 115.093 115.700 -0.309 0.000 2.615 382 S HA 0.620 5.090 4.470 -0.001 0.000 0.268 382 S C -1.389 172.985 174.600 -0.375 0.000 1.146 382 S CA -0.894 57.085 58.200 -0.369 0.000 0.818 382 S CB 1.018 64.115 63.200 -0.171 0.000 1.111 382 S HN 0.215 nan 8.310 nan 0.000 0.465 383 F N 2.204 122.138 119.950 -0.027 0.000 2.399 383 F HA 0.580 5.107 4.527 -0.001 0.000 0.334 383 F C 0.870 176.658 175.800 -0.020 0.000 1.097 383 F CA -0.439 57.548 58.000 -0.022 0.000 1.076 383 F CB 0.984 39.972 39.000 -0.019 0.000 1.162 383 F HN 0.837 nan 8.300 nan 0.000 0.495 384 D N 0.366 120.873 120.400 0.177 0.000 2.567 384 D HA 0.181 4.821 4.640 -0.001 0.000 0.275 384 D C 0.873 177.220 176.300 0.079 0.000 1.195 384 D CA -0.571 53.483 54.000 0.090 0.000 1.087 384 D CB 0.059 40.889 40.800 0.051 0.000 1.165 384 D HN 0.375 nan 8.370 nan 0.000 0.609 385 N N 0.584 119.310 118.700 0.044 0.000 2.005 385 N HA -0.274 4.466 4.740 -0.001 0.000 0.199 385 N C 1.560 177.081 175.510 0.018 0.000 1.054 385 N CA 2.246 55.311 53.050 0.026 0.000 0.864 385 N CB -1.346 37.150 38.487 0.016 0.000 1.063 385 N HN 0.564 nan 8.380 nan 0.000 0.428 386 S N -0.615 115.096 115.700 0.018 0.000 2.641 386 S HA 0.160 4.630 4.470 -0.001 0.000 0.239 386 S C 1.494 176.097 174.600 0.005 0.000 0.972 386 S CA 0.711 58.916 58.200 0.008 0.000 0.954 386 S CB -1.002 62.204 63.200 0.010 0.000 0.767 386 S HN 0.804 nan 8.310 nan 0.000 0.539 387 G N 0.279 109.089 108.800 0.017 0.000 2.168 387 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.263 387 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.263 387 G C 0.291 175.247 174.900 0.093 0.000 0.977 387 G CA 0.131 45.222 45.100 -0.015 0.000 0.659 387 G HN 1.340 nan 8.290 nan 0.000 0.533 388 A N -0.446 122.447 122.820 0.122 0.000 2.332 388 A HA 0.712 5.032 4.320 -0.001 0.000 0.258 388 A C 0.659 178.372 177.584 0.216 0.000 1.087 388 A CA -0.225 51.895 52.037 0.139 0.000 0.802 388 A CB 0.406 19.447 19.000 0.068 0.000 1.042 388 A HN 0.755 nan 8.150 nan 0.000 0.489 389 I N 1.744 122.404 120.570 0.151 0.000 2.396 389 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 389 I C 0.696 176.798 176.117 -0.024 0.000 1.056 389 I CA 0.245 61.563 61.300 0.030 0.000 1.365 389 I CB 0.713 38.706 38.000 -0.011 0.000 1.407 389 I HN 0.801 nan 8.210 nan 0.000 0.509 390 T N 3.898 118.411 114.554 -0.068 0.000 2.916 390 T HA 0.636 4.986 4.350 -0.001 0.000 0.292 390 T C -0.305 174.339 174.700 -0.093 0.000 1.064 390 T CA -0.869 61.195 62.100 -0.059 0.000 1.011 390 T CB 1.795 70.644 68.868 -0.033 0.000 1.152 390 T HN 0.247 nan 8.240 nan 0.000 0.510 391 I N 1.400 121.924 120.570 -0.077 0.000 2.428 391 I HA 0.592 4.762 4.170 -0.001 0.000 0.289 391 I C 0.936 177.003 176.117 -0.084 0.000 1.019 391 I CA 0.274 61.522 61.300 -0.088 0.000 1.351 391 I CB 0.798 38.753 38.000 -0.076 0.000 1.412 391 I HN 1.229 nan 8.210 nan 0.000 0.513 392 G N 5.076 113.817 108.800 -0.098 0.000 2.453 392 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.665 392 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.665 392 G C -1.629 173.211 174.900 -0.100 0.000 1.411 392 G CA -0.923 44.123 45.100 -0.090 0.000 0.889 392 G HN 0.538 nan 8.290 nan 0.000 0.651 393 N N 0.309 118.950 118.700 -0.098 0.000 2.454 393 N HA 0.348 5.088 4.740 -0.001 0.000 0.291 393 N C 0.701 176.163 175.510 -0.080 0.000 1.079 393 N CA -0.634 52.358 53.050 -0.097 0.000 0.893 393 N CB 2.443 40.857 38.487 -0.121 0.000 1.512 393 N HN 0.579 nan 8.380 nan 0.000 0.497 394 K N 0.918 121.286 120.400 -0.054 0.000 2.107 394 K HA 0.216 4.536 4.320 -0.001 0.000 0.211 394 K C 0.704 177.289 176.600 -0.026 0.000 1.024 394 K CA 0.259 56.526 56.287 -0.034 0.000 0.953 394 K CB 0.151 32.644 32.500 -0.013 0.000 0.831 394 K HN 0.350 nan 8.250 nan 0.000 0.454 395 N N 1.844 120.535 118.700 -0.014 0.000 2.627 395 N HA -0.085 4.655 4.740 -0.001 0.000 0.196 395 N C -0.770 174.734 175.510 -0.010 0.000 1.268 395 N CA 0.881 53.931 53.050 -0.000 0.000 0.904 395 N CB -0.014 38.478 38.487 0.009 0.000 1.016 395 N HN 0.311 nan 8.380 nan 0.000 0.448 396 D N 0.204 120.579 120.400 -0.041 0.000 2.104 396 D HA -0.042 4.597 4.640 -0.001 0.000 0.144 396 D C -2.058 174.174 176.300 -0.113 0.000 1.137 396 D CA -0.359 53.605 54.000 -0.060 0.000 1.014 396 D CB 0.462 41.233 40.800 -0.049 0.000 2.540 396 D HN -0.106 nan 8.370 nan 0.000 0.548 397 D N 3.214 123.525 120.400 -0.148 0.000 2.420 397 D HA 0.269 4.909 4.640 -0.001 0.000 0.255 397 D C 0.019 176.171 176.300 -0.247 0.000 1.185 397 D CA -0.318 53.564 54.000 -0.197 0.000 0.904 397 D CB 0.980 41.648 40.800 -0.220 0.000 1.102 397 D HN 0.138 nan 8.370 nan 0.000 0.534 398 K N 2.591 122.781 120.400 -0.349 0.000 2.504 398 K HA 0.235 4.554 4.320 -0.001 0.000 0.199 398 K C 0.797 177.187 176.600 -0.350 0.000 1.028 398 K CA 0.184 56.047 56.287 -0.707 0.000 1.164 398 K CB 0.421 32.388 32.500 -0.889 0.000 0.877 398 K HN 0.472 nan 8.250 nan 0.000 0.508 399 L N 0.320 121.477 121.223 -0.111 0.000 2.910 399 L HA 0.150 4.490 4.340 -0.001 0.000 0.252 399 L C -0.353 176.628 176.870 0.186 0.000 1.195 399 L CA 0.100 54.960 54.840 0.034 0.000 1.003 399 L CB 0.945 42.931 42.059 -0.122 0.000 1.328 399 L HN -0.046 nan 8.230 nan 0.000 0.540 400 T N 1.042 115.685 114.554 0.149 0.000 3.109 400 T HA 0.396 4.745 4.350 -0.001 0.000 0.311 400 T C -1.205 173.312 174.700 -0.305 0.000 1.011 400 T CA -0.285 61.775 62.100 -0.066 0.000 1.026 400 T CB 2.508 71.137 68.868 -0.399 0.000 1.047 400 T HN -0.137 nan 8.240 nan 0.000 0.448 401 L N 6.113 127.010 121.223 -0.544 0.000 2.319 401 L HA 0.910 5.250 4.340 -0.001 0.000 0.281 401 L C -1.404 175.074 176.870 -0.653 0.000 1.005 401 L CA -0.211 54.042 54.840 -0.978 0.000 0.828 401 L CB 0.468 41.514 42.059 -1.690 0.000 1.227 401 L HN 0.772 nan 8.230 nan 0.000 0.415 402 W N 2.665 123.559 121.300 -0.676 0.000 3.179 402 W HA 0.687 5.346 4.660 -0.001 0.000 0.372 402 W C -0.101 176.373 176.519 -0.074 0.000 1.137 402 W CA -0.421 56.741 57.345 -0.304 0.000 1.100 402 W CB 0.134 29.541 29.460 -0.089 0.000 1.503 402 W HN 0.464 nan 8.180 nan 0.000 0.601 403 T N -1.608 113.127 114.554 0.301 0.000 3.085 403 T HA 0.393 4.742 4.350 -0.001 0.000 0.264 403 T C 0.441 174.971 174.700 -0.283 0.000 1.019 403 T CA 0.609 62.827 62.100 0.197 0.000 0.910 403 T CB -1.134 67.874 68.868 0.235 0.000 1.059 403 T HN 1.622 nan 8.240 nan 0.000 0.542 404 T N -0.590 113.316 114.554 -1.079 0.000 0.541 404 T HA -0.079 4.271 4.350 -0.001 0.000 0.774 404 T C -2.128 171.895 174.700 -1.128 0.000 0.992 404 T CA -0.111 61.047 62.100 -1.570 0.000 4.077 404 T CB -1.584 66.860 68.868 -0.707 0.000 2.303 404 T HN 0.142 nan 8.240 nan 0.000 0.398 405 P HA 0.030 nan 4.420 nan 0.000 0.222 405 P C 0.378 177.478 177.300 -0.333 0.000 1.147 405 P CA 1.935 64.696 63.100 -0.564 0.000 0.790 405 P CB -0.138 31.317 31.700 -0.408 0.000 0.780 406 D N -0.971 119.231 120.400 -0.331 0.000 2.739 406 D HA 0.182 4.822 4.640 -0.001 0.000 0.335 406 D C -2.374 173.800 176.300 -0.210 0.000 1.216 406 D CA -1.917 51.953 54.000 -0.218 0.000 0.808 406 D CB 0.017 40.712 40.800 -0.176 0.000 1.121 406 D HN 0.169 nan 8.370 nan 0.000 0.499 407 P HA 0.033 nan 4.420 nan 0.000 0.266 407 P C 0.179 177.423 177.300 -0.092 0.000 1.195 407 P CA 0.046 63.059 63.100 -0.145 0.000 0.768 407 P CB 1.230 32.884 31.700 -0.077 0.000 0.838 408 S N 3.313 118.963 115.700 -0.083 0.000 2.661 408 S HA 0.337 4.807 4.470 -0.001 0.000 0.265 408 S C -2.234 172.371 174.600 0.009 0.000 1.225 408 S CA -1.138 57.038 58.200 -0.041 0.000 0.986 408 S CB -0.679 62.498 63.200 -0.039 0.000 1.008 408 S HN 0.427 nan 8.310 nan 0.000 0.565 409 P HA 0.063 nan 4.420 nan 0.000 0.260 409 P C -0.014 177.324 177.300 0.065 0.000 1.172 409 P CA 0.487 63.611 63.100 0.040 0.000 0.760 409 P CB 0.076 31.794 31.700 0.031 0.000 0.773 410 N N 1.537 120.285 118.700 0.081 0.000 2.110 410 N HA 0.075 4.815 4.740 -0.001 0.000 0.230 410 N C -0.968 174.589 175.510 0.079 0.000 1.353 410 N CA -0.088 53.026 53.050 0.107 0.000 0.807 410 N CB -0.271 38.309 38.487 0.155 0.000 1.244 410 N HN 0.304 nan 8.380 nan 0.000 0.504 411 C N 0.601 119.928 119.300 0.045 0.000 3.090 411 C HA 0.726 5.186 4.460 -0.001 0.000 0.305 411 C C -1.213 173.744 174.990 -0.055 0.000 1.292 411 C CA -0.711 58.290 59.018 -0.028 0.000 1.482 411 C CB 1.771 29.504 27.740 -0.012 0.000 1.897 411 C HN 0.452 nan 8.230 nan 0.000 0.469 412 R N 4.091 124.518 120.500 -0.122 0.000 2.439 412 R HA 0.595 4.934 4.340 -0.001 0.000 0.310 412 R C -0.242 175.995 176.300 -0.105 0.000 0.955 412 R CA -0.483 55.560 56.100 -0.095 0.000 0.853 412 R CB 0.911 31.153 30.300 -0.096 0.000 1.171 412 R HN 0.877 nan 8.270 nan 0.000 0.449 413 I N 2.000 122.547 120.570 -0.038 0.000 2.899 413 I HA 0.002 4.172 4.170 -0.001 0.000 0.257 413 I C 1.701 177.870 176.117 0.087 0.000 1.115 413 I CA 0.282 61.578 61.300 -0.007 0.000 1.451 413 I CB 0.070 38.057 38.000 -0.021 0.000 1.251 413 I HN 0.727 nan 8.210 nan 0.000 0.456 414 H N -0.414 118.642 119.070 -0.024 0.000 2.258 414 H HA 0.201 4.756 4.556 -0.001 0.000 0.250 414 H C 0.639 175.963 175.328 -0.007 0.000 0.908 414 H CA 0.422 56.465 56.048 -0.008 0.000 1.096 414 H CB 0.983 30.743 29.762 -0.003 0.000 1.422 414 H HN 0.244 nan 8.280 nan 0.000 0.469 415 S N 0.755 116.361 115.700 -0.158 0.000 2.600 415 S HA 0.245 4.714 4.470 -0.001 0.000 0.300 415 S C -0.890 173.658 174.600 -0.087 0.000 1.087 415 S CA -1.075 57.000 58.200 -0.208 0.000 0.965 415 S CB 2.491 65.543 63.200 -0.246 0.000 1.089 415 S HN 0.201 nan 8.310 nan 0.000 0.496 416 D N 2.284 122.640 120.400 -0.075 0.000 2.525 416 D HA 0.052 4.692 4.640 -0.001 0.000 0.235 416 D C 0.211 176.496 176.300 -0.025 0.000 1.137 416 D CA 0.820 54.794 54.000 -0.045 0.000 0.868 416 D CB -0.145 40.633 40.800 -0.037 0.000 1.180 416 D HN 0.642 nan 8.370 nan 0.000 0.465 417 N N 1.840 120.532 118.700 -0.013 0.000 2.716 417 N HA -0.191 4.548 4.740 -0.001 0.000 0.250 417 N C 0.038 175.553 175.510 0.009 0.000 1.033 417 N CA 0.770 53.823 53.050 0.006 0.000 0.727 417 N CB -0.691 37.805 38.487 0.014 0.000 0.950 417 N HN 0.592 nan 8.380 nan 0.000 0.541 418 D N -1.610 118.794 120.400 0.007 0.000 2.363 418 D HA 0.155 4.795 4.640 -0.001 0.000 0.214 418 D C 0.621 176.943 176.300 0.037 0.000 1.093 418 D CA -0.174 53.838 54.000 0.020 0.000 0.837 418 D CB -0.167 40.646 40.800 0.021 0.000 0.948 418 D HN 0.347 nan 8.370 nan 0.000 0.507 419 C N 0.292 119.615 119.300 0.040 0.000 2.985 419 C HA 0.515 4.974 4.460 -0.001 0.000 0.332 419 C C -1.499 173.541 174.990 0.082 0.000 1.164 419 C CA -0.860 58.198 59.018 0.066 0.000 1.347 419 C CB 1.293 29.076 27.740 0.071 0.000 1.764 419 C HN 0.073 nan 8.230 nan 0.000 0.489 420 K N 3.799 124.251 120.400 0.088 0.000 2.299 420 K HA 0.371 4.691 4.320 -0.001 0.000 0.268 420 K C -1.194 175.491 176.600 0.142 0.000 1.075 420 K CA -0.159 56.177 56.287 0.081 0.000 0.936 420 K CB 0.994 33.509 32.500 0.025 0.000 1.228 420 K HN 0.560 nan 8.250 nan 0.000 0.454 421 F N 2.341 122.288 119.950 -0.004 0.000 2.405 421 F HA 0.224 4.750 4.527 -0.001 0.000 0.355 421 F C -0.250 175.554 175.800 0.007 0.000 1.121 421 F CA -0.230 57.768 58.000 -0.004 0.000 1.112 421 F CB 1.150 40.140 39.000 -0.016 0.000 1.126 421 F HN 0.228 nan 8.300 nan 0.000 0.481 422 T N 7.837 122.098 114.554 -0.487 0.000 2.779 422 T HA 0.620 4.970 4.350 -0.001 0.000 0.280 422 T C -1.481 172.867 174.700 -0.586 0.000 0.987 422 T CA -0.463 61.400 62.100 -0.397 0.000 0.966 422 T CB 1.168 69.909 68.868 -0.211 0.000 0.933 422 T HN 0.539 nan 8.240 nan 0.000 0.442 423 L N 4.500 125.541 121.223 -0.304 0.000 2.516 423 L HA 0.695 5.035 4.340 -0.001 0.000 0.267 423 L C -1.642 175.379 176.870 0.251 0.000 0.957 423 L CA -0.554 54.236 54.840 -0.084 0.000 0.860 423 L CB 1.810 43.819 42.059 -0.083 0.000 1.265 423 L HN 0.452 nan 8.230 nan 0.000 0.403 424 V N 6.214 126.273 119.914 0.243 0.000 2.444 424 V HA 0.510 4.630 4.120 -0.001 0.000 0.294 424 V C -0.321 175.907 176.094 0.223 0.000 1.022 424 V CA -0.477 62.006 62.300 0.304 0.000 0.850 424 V CB 1.670 33.679 31.823 0.310 0.000 0.992 424 V HN 0.611 nan 8.190 nan 0.000 0.426 425 L N 4.427 125.782 121.223 0.220 0.000 2.280 425 L HA 0.602 4.942 4.340 -0.001 0.000 0.287 425 L C -0.033 176.962 176.870 0.209 0.000 1.023 425 L CA -0.091 54.885 54.840 0.227 0.000 0.819 425 L CB 1.784 44.072 42.059 0.381 0.000 1.212 425 L HN 0.567 nan 8.230 nan 0.000 0.420 426 T N 2.700 117.304 114.554 0.083 0.000 2.786 426 T HA 0.222 4.571 4.350 -0.001 0.000 0.283 426 T C -0.216 174.421 174.700 -0.106 0.000 0.992 426 T CA -0.605 61.510 62.100 0.026 0.000 0.954 426 T CB 1.692 70.534 68.868 -0.044 0.000 0.934 426 T HN 0.377 nan 8.240 nan 0.000 0.440 427 K N 1.961 122.237 120.400 -0.206 0.000 2.339 427 K HA 0.297 4.616 4.320 -0.001 0.000 0.286 427 K C -0.659 175.786 176.600 -0.258 0.000 1.050 427 K CA -0.354 55.700 56.287 -0.389 0.000 0.956 427 K CB 0.175 32.285 32.500 -0.649 0.000 0.990 427 K HN 0.632 nan 8.250 nan 0.000 0.475 428 C N 4.923 124.080 119.300 -0.238 0.000 3.163 428 C HA 0.417 4.876 4.460 -0.001 0.000 0.228 428 C C 0.869 175.760 174.990 -0.164 0.000 1.593 428 C CA -0.209 58.704 59.018 -0.175 0.000 1.489 428 C CB -0.916 26.735 27.740 -0.148 0.000 2.294 428 C HN 1.217 nan 8.230 nan 0.000 0.508 429 G N 2.695 111.387 108.800 -0.178 0.000 2.557 429 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.292 429 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.292 429 G C 1.319 176.129 174.900 -0.150 0.000 1.162 429 G CA 0.730 45.741 45.100 -0.149 0.000 0.964 429 G HN 1.008 nan 8.290 nan 0.000 0.541 430 S N 0.598 116.231 115.700 -0.112 0.000 2.555 430 S HA 0.304 4.774 4.470 -0.001 0.000 0.230 430 S C 0.887 175.430 174.600 -0.095 0.000 0.978 430 S CA 1.820 59.967 58.200 -0.089 0.000 0.934 430 S CB 0.123 63.288 63.200 -0.058 0.000 0.766 430 S HN 0.799 nan 8.310 nan 0.000 0.533 431 Q N -0.042 119.674 119.800 -0.140 0.000 2.451 431 Q HA 0.644 4.984 4.340 -0.001 0.000 0.281 431 Q C -1.703 174.110 176.000 -0.312 0.000 1.099 431 Q CA -0.862 54.829 55.803 -0.186 0.000 0.806 431 Q CB 2.664 31.323 28.738 -0.132 0.000 1.419 431 Q HN 0.080 nan 8.270 nan 0.000 0.427 432 V N 2.225 121.823 119.914 -0.528 0.000 2.398 432 V HA 0.301 4.421 4.120 -0.001 0.000 0.286 432 V C -0.788 174.995 176.094 -0.518 0.000 1.026 432 V CA -0.651 61.300 62.300 -0.581 0.000 0.868 432 V CB 1.449 32.758 31.823 -0.857 0.000 0.982 432 V HN 0.528 nan 8.190 nan 0.000 0.443 433 L N 5.775 126.811 121.223 -0.312 0.000 2.292 433 L HA 0.863 5.203 4.340 -0.001 0.000 0.284 433 L C 0.117 176.836 176.870 -0.253 0.000 1.065 433 L CA 0.279 54.968 54.840 -0.251 0.000 0.806 433 L CB 0.950 42.916 42.059 -0.156 0.000 1.175 433 L HN 0.754 nan 8.230 nan 0.000 0.431 434 A N 2.970 125.561 122.820 -0.381 0.000 2.469 434 A HA 0.814 5.134 4.320 -0.001 0.000 0.299 434 A C -0.758 176.682 177.584 -0.242 0.000 1.098 434 A CA -0.364 51.443 52.037 -0.384 0.000 0.737 434 A CB 1.803 20.336 19.000 -0.777 0.000 1.312 434 A HN 0.678 nan 8.150 nan 0.000 0.414 435 T N -0.042 114.512 114.554 -0.001 0.000 2.921 435 T HA 0.586 4.935 4.350 -0.001 0.000 0.297 435 T C -1.668 173.170 174.700 0.230 0.000 1.013 435 T CA -0.362 61.825 62.100 0.145 0.000 0.990 435 T CB 1.079 70.004 68.868 0.096 0.000 1.023 435 T HN 1.552 nan 8.240 nan 0.000 0.447 436 V N 3.276 123.403 119.914 0.354 0.000 2.962 436 V HA 1.021 5.140 4.120 -0.001 0.000 0.313 436 V C -1.173 175.029 176.094 0.179 0.000 1.099 436 V CA -0.098 62.333 62.300 0.218 0.000 0.971 436 V CB 1.863 33.903 31.823 0.361 0.000 1.028 436 V HN 1.423 nan 8.190 nan 0.000 0.430 437 A N 3.800 126.628 122.820 0.013 0.000 2.573 437 A HA 0.941 5.260 4.320 -0.001 0.000 0.299 437 A C -0.943 176.619 177.584 -0.037 0.000 1.060 437 A CA 0.096 52.143 52.037 0.017 0.000 0.736 437 A CB 1.256 20.249 19.000 -0.012 0.000 1.280 437 A HN 2.146 nan 8.150 nan 0.000 0.401 438 A N 0.678 123.467 122.820 -0.051 0.000 2.469 438 A HA 0.983 5.303 4.320 -0.001 0.000 0.299 438 A C -1.423 176.105 177.584 -0.093 0.000 1.098 438 A CA -0.587 51.471 52.037 0.035 0.000 0.737 438 A CB 1.693 20.808 19.000 0.192 0.000 1.312 438 A HN 2.237 nan 8.150 nan 0.000 0.414 439 L N 0.372 121.609 121.223 0.022 0.000 2.588 439 L HA 0.725 5.065 4.340 -0.001 0.000 0.263 439 L C -0.192 176.724 176.870 0.077 0.000 0.935 439 L CA 0.048 54.884 54.840 -0.007 0.000 0.891 439 L CB 1.507 43.546 42.059 -0.034 0.000 1.318 439 L HN 1.268 nan 8.230 nan 0.000 0.409 440 A N 3.421 126.305 122.820 0.107 0.000 2.340 440 A HA 0.630 4.950 4.320 -0.001 0.000 0.268 440 A C 0.318 177.938 177.584 0.060 0.000 1.100 440 A CA 0.225 52.325 52.037 0.105 0.000 0.803 440 A CB 0.789 19.870 19.000 0.135 0.000 1.043 440 A HN 1.587 nan 8.150 nan 0.000 0.488 441 V N -0.498 119.445 119.914 0.049 0.000 2.872 441 V HA 0.483 4.603 4.120 -0.001 0.000 0.367 441 V C 0.166 176.277 176.094 0.028 0.000 1.343 441 V CA 0.414 62.733 62.300 0.031 0.000 1.219 441 V CB -0.560 31.277 31.823 0.023 0.000 1.308 441 V HN 0.662 nan 8.190 nan 0.000 0.610 442 S N -0.205 115.516 115.700 0.036 0.000 2.648 442 S HA 0.688 5.158 4.470 -0.001 0.000 0.270 442 S C 0.625 175.250 174.600 0.040 0.000 1.034 442 S CA 0.381 58.600 58.200 0.032 0.000 1.376 442 S CB 1.344 64.561 63.200 0.029 0.000 1.227 442 S HN 1.360 nan 8.310 nan 0.000 0.676 443 G N 1.736 110.565 108.800 0.049 0.000 2.317 443 G HA2 0.386 4.345 3.960 -0.001 0.000 0.293 443 G HA3 0.386 4.345 3.960 -0.001 0.000 0.293 443 G C -2.223 172.715 174.900 0.064 0.000 1.287 443 G CA -0.325 44.807 45.100 0.054 0.000 0.850 443 G HN 0.217 nan 8.290 nan 0.000 0.515 444 D N -0.961 119.478 120.400 0.065 0.000 2.506 444 D HA 0.488 5.128 4.640 -0.001 0.000 0.272 444 D C 1.751 178.102 176.300 0.083 0.000 1.214 444 D CA -0.794 53.249 54.000 0.072 0.000 1.067 444 D CB 0.672 41.510 40.800 0.064 0.000 1.117 444 D HN 0.299 nan 8.370 nan 0.000 0.578 445 L N -0.681 120.596 121.223 0.090 0.000 2.083 445 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 445 L C 2.448 179.396 176.870 0.131 0.000 1.083 445 L CA 1.278 56.190 54.840 0.120 0.000 0.752 445 L CB -0.502 41.630 42.059 0.121 0.000 0.899 445 L HN 0.496 nan 8.230 nan 0.000 0.433 446 S N -0.191 115.573 115.700 0.107 0.000 2.382 446 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 446 S C 2.069 176.699 174.600 0.050 0.000 1.027 446 S CA 1.576 59.826 58.200 0.084 0.000 0.991 446 S CB -0.190 63.052 63.200 0.070 0.000 0.823 446 S HN 0.586 nan 8.310 nan 0.000 0.469 447 S N -0.035 115.701 115.700 0.061 0.000 2.607 447 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 447 S C 1.129 175.776 174.600 0.079 0.000 0.969 447 S CA 0.294 58.537 58.200 0.072 0.000 0.927 447 S CB -0.346 62.908 63.200 0.090 0.000 0.772 447 S HN 0.621 nan 8.310 nan 0.000 0.533 448 M N 0.827 120.434 119.600 0.010 0.000 2.289 448 M HA 0.181 4.661 4.480 -0.001 0.000 0.335 448 M C 1.118 177.315 176.300 -0.172 0.000 0.961 448 M CA 0.268 55.537 55.300 -0.051 0.000 1.018 448 M CB 1.079 33.699 32.600 0.032 0.000 1.678 448 M HN 0.508 nan 8.290 nan 0.000 0.589 449 T N -2.357 112.121 114.554 -0.125 0.000 2.995 449 T HA 0.656 5.006 4.350 -0.001 0.000 0.170 449 T C 0.931 175.554 174.700 -0.129 0.000 0.844 449 T CA 0.386 62.423 62.100 -0.104 0.000 1.137 449 T CB 0.030 68.911 68.868 0.022 0.000 2.193 449 T HN 0.330 nan 8.240 nan 0.000 0.384 450 G N 1.737 110.498 108.800 -0.065 0.000 3.081 450 G HA2 0.277 4.237 3.960 -0.001 0.000 0.603 450 G HA3 0.277 4.237 3.960 -0.001 0.000 0.603 450 G C 0.507 175.369 174.900 -0.064 0.000 1.106 450 G CA 0.458 45.522 45.100 -0.060 0.000 1.001 450 G HN 2.231 nan 8.290 nan 0.000 0.445 451 T N -2.836 111.688 114.554 -0.049 0.000 4.881 451 T HA -0.335 4.014 4.350 -0.001 0.000 0.318 451 T C 1.818 176.457 174.700 -0.101 0.000 1.054 451 T CA 2.562 64.624 62.100 -0.063 0.000 2.138 451 T CB -1.964 66.871 68.868 -0.055 0.000 2.039 451 T HN 1.704 nan 8.240 nan 0.000 0.926 452 V N 1.048 120.891 119.914 -0.119 0.000 2.284 452 V HA 0.506 4.626 4.120 -0.001 0.000 0.236 452 V C 2.393 178.304 176.094 -0.306 0.000 1.044 452 V CA 1.445 63.637 62.300 -0.179 0.000 1.019 452 V CB -1.194 30.532 31.823 -0.162 0.000 0.657 452 V HN 2.072 nan 8.190 nan 0.000 0.465 453 A N 0.646 123.223 122.820 -0.404 0.000 3.115 453 A HA -0.049 4.271 4.320 -0.001 0.000 0.255 453 A C 0.481 177.088 177.584 -1.630 0.000 1.380 453 A CA 0.676 52.139 52.037 -0.957 0.000 0.806 453 A CB -1.901 16.683 19.000 -0.693 0.000 1.044 453 A HN 1.697 nan 8.150 nan 0.000 0.589 454 S N -2.570 112.455 115.700 -1.124 0.000 2.595 454 S HA 0.758 5.228 4.470 -0.001 0.000 0.270 454 S C -0.936 173.552 174.600 -0.186 0.000 1.145 454 S CA -0.213 57.555 58.200 -0.720 0.000 0.825 454 S CB 1.919 64.885 63.200 -0.391 0.000 1.107 454 S HN 1.655 nan 8.310 nan 0.000 0.461 455 V N 1.242 121.179 119.914 0.038 0.000 2.668 455 V HA 0.765 4.884 4.120 -0.001 0.000 0.304 455 V C -0.541 175.654 176.094 0.168 0.000 1.071 455 V CA -0.347 61.966 62.300 0.022 0.000 0.894 455 V CB 1.992 33.633 31.823 -0.303 0.000 1.008 455 V HN 1.006 nan 8.190 nan 0.000 0.425 456 S N 4.798 120.569 115.700 0.119 0.000 2.536 456 S HA 0.794 5.264 4.470 -0.001 0.000 0.298 456 S C -0.844 173.859 174.600 0.172 0.000 1.083 456 S CA -0.489 57.810 58.200 0.165 0.000 0.995 456 S CB 1.426 64.704 63.200 0.129 0.000 1.058 456 S HN 0.549 nan 8.310 nan 0.000 0.488 457 I N 4.195 124.862 120.570 0.161 0.000 2.500 457 I HA 0.383 4.552 4.170 -0.001 0.000 0.286 457 I C -1.461 174.659 176.117 0.004 0.000 1.063 457 I CA -0.664 60.573 61.300 -0.105 0.000 1.062 457 I CB 1.262 39.063 38.000 -0.332 0.000 1.223 457 I HN 0.559 nan 8.210 nan 0.000 0.435 458 F N 6.041 125.915 119.950 -0.126 0.000 2.508 458 F HA 0.791 5.317 4.527 -0.000 0.000 0.325 458 F C -1.184 174.505 175.800 -0.185 0.000 1.090 458 F CA -1.304 56.626 58.000 -0.117 0.000 0.945 458 F CB 0.948 39.874 39.000 -0.122 0.000 1.156 458 F HN 0.084 nan 8.300 nan 0.000 0.463 459 L N 4.046 125.228 121.223 -0.068 0.000 2.325 459 L HA 0.652 4.992 4.340 -0.001 0.000 0.281 459 L C -0.550 176.028 176.870 -0.487 0.000 1.004 459 L CA -0.807 53.808 54.840 -0.376 0.000 0.823 459 L CB 1.788 43.663 42.059 -0.308 0.000 1.236 459 L HN 0.608 nan 8.230 nan 0.000 0.415 460 R N 2.492 122.649 120.500 -0.571 0.000 2.514 460 R HA 0.732 5.072 4.340 -0.001 0.000 0.301 460 R C -1.360 174.626 176.300 -0.523 0.000 0.962 460 R CA -0.386 55.500 56.100 -0.357 0.000 0.882 460 R CB 1.477 31.715 30.300 -0.102 0.000 1.143 460 R HN 0.219 nan 8.270 nan 0.000 0.452 461 F N 0.682 120.735 119.950 0.172 0.000 2.563 461 F HA 0.302 4.828 4.527 -0.001 0.000 0.316 461 F C 0.419 176.346 175.800 0.211 0.000 1.076 461 F CA -1.260 56.878 58.000 0.229 0.000 0.921 461 F CB 1.465 40.669 39.000 0.339 0.000 1.209 461 F HN 0.546 nan 8.300 nan 0.000 0.462 462 D N 0.260 120.892 120.400 0.386 0.000 2.447 462 D HA 0.056 4.696 4.640 -0.001 0.000 0.265 462 D C 1.073 177.550 176.300 0.294 0.000 1.250 462 D CA -0.406 53.743 54.000 0.249 0.000 1.046 462 D CB 0.283 41.192 40.800 0.181 0.000 1.095 462 D HN 0.540 nan 8.370 nan 0.000 0.555 463 Q N -0.288 119.626 119.800 0.190 0.000 2.508 463 Q HA -0.162 4.178 4.340 -0.001 0.000 0.214 463 Q C 0.211 176.393 176.000 0.304 0.000 0.979 463 Q CA 1.326 57.250 55.803 0.202 0.000 0.911 463 Q CB -0.867 27.937 28.738 0.110 0.000 0.969 463 Q HN 0.630 nan 8.270 nan 0.000 0.504 464 N N -0.254 118.620 118.700 0.290 0.000 2.220 464 N HA 0.219 4.959 4.740 -0.001 0.000 0.195 464 N C 0.367 176.065 175.510 0.314 0.000 1.123 464 N CA 0.313 53.526 53.050 0.272 0.000 0.874 464 N CB 0.920 39.537 38.487 0.217 0.000 0.995 464 N HN 0.461 nan 8.380 nan 0.000 0.498 465 G N 0.584 109.612 108.800 0.381 0.000 2.131 465 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.223 465 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.223 465 G C -0.192 175.026 174.900 0.530 0.000 0.990 465 G CA -0.305 44.986 45.100 0.318 0.000 0.671 465 G HN 0.111 nan 8.290 nan 0.000 0.521 466 V N 1.555 121.772 119.914 0.506 0.000 2.461 466 V HA 0.540 4.659 4.120 -0.001 0.000 0.275 466 V C 1.085 177.470 176.094 0.484 0.000 1.047 466 V CA -0.729 61.805 62.300 0.391 0.000 0.955 466 V CB 1.500 33.392 31.823 0.115 0.000 0.988 466 V HN 0.471 nan 8.190 nan 0.000 0.471 467 L N 6.541 128.079 121.223 0.526 0.000 2.540 467 L HA 0.127 4.466 4.340 -0.001 0.000 0.276 467 L C 0.174 177.093 176.870 0.081 0.000 1.212 467 L CA 1.236 56.243 54.840 0.278 0.000 0.893 467 L CB 0.192 42.372 42.059 0.203 0.000 1.138 467 L HN 0.602 nan 8.230 nan 0.000 0.491 468 M N 3.079 122.665 119.600 -0.023 0.000 2.471 468 M HA 0.224 4.703 4.480 -0.001 0.000 0.309 468 M C 1.190 177.462 176.300 -0.047 0.000 1.186 468 M CA -0.245 55.046 55.300 -0.015 0.000 1.008 468 M CB 1.430 34.028 32.600 -0.004 0.000 1.551 468 M HN 0.710 nan 8.290 nan 0.000 0.477 469 E N 1.466 121.651 120.200 -0.025 0.000 2.110 469 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 469 E C 0.370 176.955 176.600 -0.026 0.000 0.988 469 E CA 1.242 57.625 56.400 -0.029 0.000 0.804 469 E CB 0.081 29.772 29.700 -0.016 0.000 0.745 469 E HN 0.669 nan 8.360 nan 0.000 0.458 470 N N 1.172 119.873 118.700 0.002 0.000 3.178 470 N HA 0.031 4.771 4.740 -0.001 0.000 0.300 470 N C -1.265 174.307 175.510 0.103 0.000 1.242 470 N CA 0.068 53.158 53.050 0.066 0.000 1.192 470 N CB 0.826 39.355 38.487 0.069 0.000 1.463 470 N HN -0.114 nan 8.380 nan 0.000 0.539 471 S N -0.741 114.922 115.700 -0.062 0.000 2.588 471 S HA 0.348 4.818 4.470 -0.001 0.000 0.275 471 S C 0.554 174.840 174.600 -0.524 0.000 1.130 471 S CA -0.775 57.249 58.200 -0.293 0.000 0.855 471 S CB 1.796 64.815 63.200 -0.302 0.000 1.116 471 S HN 0.321 nan 8.310 nan 0.000 0.472 472 S N 0.651 115.824 115.700 -0.878 0.000 2.461 472 S HA 0.074 4.544 4.470 -0.001 0.000 0.228 472 S C 0.432 174.790 174.600 -0.404 0.000 1.005 472 S CA 0.247 58.017 58.200 -0.717 0.000 0.942 472 S CB -0.189 62.491 63.200 -0.866 0.000 0.776 472 S HN 0.499 nan 8.310 nan 0.000 0.514 473 L N 2.895 123.902 121.223 -0.358 0.000 2.292 473 L HA 0.329 4.668 4.340 -0.001 0.000 0.284 473 L C -0.262 176.548 176.870 -0.101 0.000 1.065 473 L CA -0.394 54.336 54.840 -0.184 0.000 0.806 473 L CB 0.548 42.504 42.059 -0.171 0.000 1.175 473 L HN -0.120 nan 8.230 nan 0.000 0.431 474 K N 4.171 124.565 120.400 -0.010 0.000 2.382 474 K HA 0.011 4.330 4.320 -0.001 0.000 0.275 474 K C 0.722 177.369 176.600 0.077 0.000 1.009 474 K CA -0.002 56.301 56.287 0.026 0.000 0.970 474 K CB 0.831 33.370 32.500 0.065 0.000 0.934 474 K HN 0.582 nan 8.250 nan 0.000 0.479 475 K N 1.357 121.790 120.400 0.056 0.000 2.097 475 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 475 K C 1.911 178.600 176.600 0.148 0.000 1.050 475 K CA 1.131 57.476 56.287 0.097 0.000 0.938 475 K CB -0.090 32.425 32.500 0.026 0.000 0.718 475 K HN 0.515 nan 8.250 nan 0.000 0.442 476 H N -0.011 119.015 119.070 -0.074 0.000 2.272 476 H HA -0.218 4.338 4.556 -0.001 0.000 0.289 476 H C 0.457 175.588 175.328 -0.328 0.000 1.100 476 H CA 2.001 57.881 56.048 -0.280 0.000 1.209 476 H CB -0.254 29.217 29.762 -0.485 0.000 1.348 476 H HN 0.201 nan 8.280 nan 0.000 0.481 477 Y N -1.082 119.346 120.300 0.213 0.000 2.811 477 Y HA 0.118 4.668 4.550 -0.001 0.000 0.330 477 Y C 0.169 176.237 175.900 0.281 0.000 1.081 477 Y CA -0.523 57.660 58.100 0.137 0.000 1.408 477 Y CB -0.307 38.152 38.460 -0.002 0.000 1.235 477 Y HN 0.297 nan 8.280 nan 0.000 0.529 478 W N 2.713 124.150 121.300 0.229 0.000 2.347 478 W HA 0.414 5.074 4.660 -0.001 0.000 0.321 478 W C -1.258 175.419 176.519 0.264 0.000 0.971 478 W CA -0.225 57.270 57.345 0.249 0.000 1.508 478 W CB 0.512 30.123 29.460 0.252 0.000 1.299 478 W HN 0.104 nan 8.180 nan 0.000 0.399 479 N N 2.703 121.326 118.700 -0.129 0.000 3.039 479 N HA 0.376 5.116 4.740 -0.001 0.000 0.257 479 N C -1.085 174.188 175.510 -0.396 0.000 1.497 479 N CA -0.544 52.389 53.050 -0.194 0.000 0.861 479 N CB 0.970 39.513 38.487 0.095 0.000 1.479 479 N HN 0.002 nan 8.380 nan 0.000 0.547 480 F N 1.316 121.127 119.950 -0.232 0.000 2.490 480 F HA 0.295 4.821 4.527 -0.001 0.000 0.336 480 F C 1.694 177.340 175.800 -0.256 0.000 1.178 480 F CA -0.028 57.759 58.000 -0.354 0.000 1.301 480 F CB 0.310 39.152 39.000 -0.264 0.000 1.175 480 F HN 0.242 nan 8.300 nan 0.000 0.593 481 R N 1.743 122.098 120.500 -0.242 0.000 2.539 481 R HA 0.197 4.537 4.340 -0.001 0.000 0.275 481 R C -0.734 175.524 176.300 -0.070 0.000 1.077 481 R CA -0.191 55.699 56.100 -0.350 0.000 1.097 481 R CB 0.276 30.019 30.300 -0.927 0.000 1.018 481 R HN 0.900 nan 8.270 nan 0.000 0.483 482 N N 3.150 121.896 118.700 0.076 0.000 2.653 482 N HA 0.191 4.931 4.740 -0.001 0.000 0.261 482 N C -0.210 175.374 175.510 0.123 0.000 1.216 482 N CA 0.260 53.356 53.050 0.077 0.000 0.784 482 N CB 0.949 39.497 38.487 0.102 0.000 1.327 482 N HN 0.952 nan 8.380 nan 0.000 0.539 483 G N 3.128 111.979 108.800 0.084 0.000 2.543 483 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.286 483 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.286 483 G C 0.145 175.189 174.900 0.239 0.000 1.153 483 G CA 0.101 45.268 45.100 0.112 0.000 0.968 483 G HN 0.596 nan 8.290 nan 0.000 0.544 484 N N 1.397 120.229 118.700 0.220 0.000 2.273 484 N HA 0.389 5.128 4.740 -0.001 0.000 0.231 484 N C 0.351 175.954 175.510 0.155 0.000 1.134 484 N CA 0.933 54.129 53.050 0.243 0.000 0.856 484 N CB 0.986 39.520 38.487 0.078 0.000 1.068 484 N HN 0.559 nan 8.380 nan 0.000 0.510 485 S N -0.810 115.045 115.700 0.259 0.000 2.971 485 S HA 0.577 5.047 4.470 -0.001 0.000 0.320 485 S C -0.253 174.568 174.600 0.367 0.000 1.111 485 S CA -0.331 57.968 58.200 0.164 0.000 0.870 485 S CB 0.802 64.044 63.200 0.069 0.000 1.331 485 S HN 0.183 nan 8.310 nan 0.000 0.635 486 T N 0.513 115.231 114.554 0.273 0.000 2.919 486 T HA 0.511 4.860 4.350 -0.001 0.000 0.282 486 T C -0.282 174.549 174.700 0.218 0.000 1.020 486 T CA -0.858 61.430 62.100 0.313 0.000 0.994 486 T CB 0.397 69.462 68.868 0.328 0.000 1.180 486 T HN 0.521 nan 8.240 nan 0.000 0.566 487 N N -0.013 118.806 118.700 0.199 0.000 2.513 487 N HA 0.180 4.919 4.740 -0.001 0.000 0.268 487 N C 1.391 176.998 175.510 0.161 0.000 1.180 487 N CA 0.245 53.395 53.050 0.168 0.000 0.948 487 N CB 1.360 39.965 38.487 0.197 0.000 1.083 487 N HN 0.791 nan 8.380 nan 0.000 0.455 488 A N 3.790 126.690 122.820 0.133 0.000 1.978 488 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 488 A C 0.882 178.537 177.584 0.118 0.000 1.170 488 A CA 1.243 53.355 52.037 0.124 0.000 0.636 488 A CB -0.198 18.861 19.000 0.097 0.000 0.810 488 A HN 0.713 nan 8.150 nan 0.000 0.448 489 N N -0.504 118.265 118.700 0.115 0.000 2.443 489 N HA 0.471 5.211 4.740 -0.001 0.000 0.295 489 N C -3.113 172.465 175.510 0.112 0.000 1.076 489 N CA -2.052 51.058 53.050 0.100 0.000 0.919 489 N CB 1.101 39.644 38.487 0.092 0.000 1.176 489 N HN -0.075 nan 8.380 nan 0.000 0.487 490 P HA 0.036 nan 4.420 nan 0.000 0.268 490 P C -0.845 176.478 177.300 0.040 0.000 1.204 490 P CA 0.101 63.210 63.100 0.014 0.000 0.768 490 P CB -0.026 31.647 31.700 -0.046 0.000 0.842 491 Y N 0.435 120.737 120.300 0.003 0.000 2.411 491 Y HA 0.331 4.881 4.550 -0.001 0.000 0.333 491 Y C 1.279 177.214 175.900 0.058 0.000 1.186 491 Y CA -0.193 57.926 58.100 0.032 0.000 1.381 491 Y CB -0.074 38.240 38.460 -0.243 0.000 1.273 491 Y HN 0.451 nan 8.280 nan 0.000 0.546 492 T N -1.465 113.253 114.554 0.273 0.000 3.022 492 T HA 0.201 4.550 4.350 -0.001 0.000 0.250 492 T C 0.099 174.971 174.700 0.287 0.000 1.060 492 T CA 0.081 62.288 62.100 0.177 0.000 1.013 492 T CB -0.121 68.828 68.868 0.136 0.000 0.982 492 T HN 0.736 nan 8.240 nan 0.000 0.508 493 N N 0.230 119.196 118.700 0.442 0.000 2.503 493 N HA 0.485 5.225 4.740 -0.001 0.000 0.287 493 N C -1.496 174.231 175.510 0.361 0.000 1.096 493 N CA -0.120 53.149 53.050 0.365 0.000 0.936 493 N CB 1.930 40.561 38.487 0.240 0.000 1.570 493 N HN 0.209 nan 8.380 nan 0.000 0.504 494 A N 3.207 126.181 122.820 0.255 0.000 2.585 494 A HA 0.253 4.573 4.320 -0.001 0.000 0.281 494 A C 1.145 178.824 177.584 0.159 0.000 0.945 494 A CA -0.145 51.981 52.037 0.148 0.000 1.031 494 A CB -0.186 18.531 19.000 -0.472 0.000 1.221 494 A HN 0.372 nan 8.150 nan 0.000 0.496 495 V N 0.057 120.046 119.914 0.124 0.000 2.453 495 V HA -0.237 3.882 4.120 -0.001 0.000 0.252 495 V C 2.690 178.760 176.094 -0.040 0.000 1.068 495 V CA 2.546 64.844 62.300 -0.002 0.000 1.070 495 V CB -0.834 31.026 31.823 0.063 0.000 0.664 495 V HN 0.664 nan 8.190 nan 0.000 0.461 496 G N -1.266 107.555 108.800 0.036 0.000 2.535 496 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 496 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 496 G C 1.136 175.910 174.900 -0.209 0.000 1.122 496 G CA 0.415 45.457 45.100 -0.096 0.000 0.769 496 G HN 0.555 nan 8.290 nan 0.000 0.549 497 F N -0.094 119.798 119.950 -0.097 0.000 2.695 497 F HA 0.446 4.972 4.527 -0.001 0.000 0.303 497 F C 1.197 176.992 175.800 -0.008 0.000 1.091 497 F CA -0.347 57.621 58.000 -0.055 0.000 1.300 497 F CB 0.209 39.159 39.000 -0.084 0.000 1.071 497 F HN -0.070 nan 8.300 nan 0.000 0.578 498 M N 1.157 120.740 119.600 -0.029 0.000 2.255 498 M HA 0.268 4.747 4.480 -0.001 0.000 0.336 498 M C -2.401 173.922 176.300 0.039 0.000 1.135 498 M CA -2.523 52.654 55.300 -0.205 0.000 1.145 498 M CB -0.110 31.912 32.600 -0.964 0.000 1.473 498 M HN -0.278 nan 8.290 nan 0.000 0.462 499 P HA 0.030 nan 4.420 nan 0.000 0.271 499 P C -0.154 177.363 177.300 0.362 0.000 1.220 499 P CA -0.145 63.125 63.100 0.283 0.000 0.768 499 P CB 0.226 31.954 31.700 0.047 0.000 0.848 500 N N 3.238 122.159 118.700 0.368 0.000 2.412 500 N HA -0.049 4.690 4.740 -0.001 0.000 0.258 500 N C 0.969 176.582 175.510 0.172 0.000 1.236 500 N CA 0.416 53.567 53.050 0.168 0.000 0.882 500 N CB 0.424 38.910 38.487 -0.002 0.000 1.066 500 N HN 0.380 nan 8.380 nan 0.000 0.465 501 L N 4.033 125.382 121.223 0.210 0.000 2.217 501 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 501 L C 2.181 179.085 176.870 0.057 0.000 1.107 501 L CA 0.621 55.565 54.840 0.172 0.000 0.783 501 L CB -0.025 42.138 42.059 0.174 0.000 0.919 501 L HN 0.612 nan 8.230 nan 0.000 0.442 502 L N -0.939 120.287 121.223 0.005 0.000 2.072 502 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 502 L C 2.799 179.606 176.870 -0.106 0.000 1.079 502 L CA 1.109 55.928 54.840 -0.034 0.000 0.752 502 L CB -0.697 41.342 42.059 -0.033 0.000 0.906 502 L HN 0.225 nan 8.230 nan 0.000 0.436 503 A N -0.586 122.081 122.820 -0.255 0.000 1.897 503 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 503 A C 0.300 177.619 177.584 -0.441 0.000 1.181 503 A CA 1.098 52.843 52.037 -0.486 0.000 0.620 503 A CB -0.326 18.120 19.000 -0.923 0.000 0.821 503 A HN 0.414 nan 8.150 nan 0.000 0.443 504 Y N -0.569 119.771 120.300 0.065 0.000 2.749 504 Y HA 0.468 5.018 4.550 -0.001 0.000 0.343 504 Y C -2.890 173.041 175.900 0.052 0.000 1.015 504 Y CA -3.867 54.263 58.100 0.050 0.000 1.270 504 Y CB 0.172 38.660 38.460 0.048 0.000 1.097 504 Y HN 0.077 nan 8.280 nan 0.000 0.571 505 P HA 0.109 nan 4.420 nan 0.000 0.275 505 P C -0.367 176.976 177.300 0.073 0.000 1.266 505 P CA -0.766 62.384 63.100 0.084 0.000 0.793 505 P CB 0.964 32.692 31.700 0.046 0.000 1.074 506 K N 0.483 120.907 120.400 0.040 0.000 2.201 506 K HA 0.514 4.834 4.320 -0.001 0.000 0.278 506 K C -0.814 175.789 176.600 0.005 0.000 1.027 506 K CA -0.068 56.230 56.287 0.017 0.000 0.909 506 K CB 0.221 32.718 32.500 -0.005 0.000 1.062 506 K HN 0.468 nan 8.250 nan 0.000 0.465 507 T N 1.821 116.373 114.554 -0.004 0.000 2.977 507 T HA 0.032 4.382 4.350 -0.001 0.000 0.345 507 T C -0.103 174.583 174.700 -0.023 0.000 1.562 507 T CA -0.616 61.477 62.100 -0.011 0.000 1.090 507 T CB 1.395 70.261 68.868 -0.002 0.000 1.383 507 T HN 0.731 nan 8.240 nan 0.000 0.484 508 Q N 2.138 121.922 119.800 -0.028 0.000 2.472 508 Q HA 0.310 4.650 4.340 -0.001 0.000 0.208 508 Q C 0.678 176.656 176.000 -0.036 0.000 0.958 508 Q CA 0.623 56.404 55.803 -0.037 0.000 0.932 508 Q CB 0.179 28.895 28.738 -0.036 0.000 1.007 508 Q HN 0.369 nan 8.270 nan 0.000 0.508 509 S N 0.668 116.352 115.700 -0.027 0.000 2.499 509 S HA 0.156 4.626 4.470 -0.001 0.000 0.279 509 S C -0.238 174.347 174.600 -0.025 0.000 1.219 509 S CA -0.728 57.457 58.200 -0.024 0.000 1.062 509 S CB 0.741 63.932 63.200 -0.015 0.000 0.978 509 S HN 0.328 nan 8.310 nan 0.000 0.489 510 Q N 3.880 123.661 119.800 -0.031 0.000 2.664 510 Q HA 0.125 4.464 4.340 -0.001 0.000 0.223 510 Q C -0.298 175.690 176.000 -0.020 0.000 1.298 510 Q CA 0.132 55.914 55.803 -0.034 0.000 0.965 510 Q CB -0.153 28.557 28.738 -0.046 0.000 1.510 510 Q HN 0.669 nan 8.270 nan 0.000 0.567 511 T N 1.212 115.763 114.554 -0.006 0.000 2.799 511 T HA 0.154 4.504 4.350 -0.001 0.000 0.296 511 T C 1.547 176.255 174.700 0.013 0.000 0.947 511 T CA 0.218 62.324 62.100 0.010 0.000 1.141 511 T CB 1.226 70.111 68.868 0.029 0.000 0.891 511 T HN 0.529 nan 8.240 nan 0.000 0.533 512 A N 4.257 127.083 122.820 0.010 0.000 1.940 512 A HA -0.235 4.085 4.320 -0.001 0.000 0.221 512 A C 2.233 179.835 177.584 0.030 0.000 1.190 512 A CA 1.963 54.006 52.037 0.011 0.000 0.647 512 A CB -0.543 18.465 19.000 0.013 0.000 0.821 512 A HN 0.812 nan 8.150 nan 0.000 0.457 513 K N -0.679 119.757 120.400 0.061 0.000 2.283 513 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 513 K C 1.424 178.119 176.600 0.158 0.000 1.048 513 K CA 1.464 57.820 56.287 0.115 0.000 0.948 513 K CB -0.233 32.344 32.500 0.128 0.000 0.742 513 K HN 0.517 nan 8.250 nan 0.000 0.458 514 N N 0.483 119.247 118.700 0.107 0.000 2.381 514 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 514 N C -0.431 175.011 175.510 -0.114 0.000 1.025 514 N CA 0.742 53.819 53.050 0.045 0.000 0.888 514 N CB 0.045 38.547 38.487 0.025 0.000 0.965 514 N HN 0.248 nan 8.380 nan 0.000 0.438 515 N N -0.730 117.920 118.700 -0.084 0.000 2.471 515 N HA 0.554 5.294 4.740 -0.001 0.000 0.288 515 N C -1.052 174.395 175.510 -0.104 0.000 1.220 515 N CA -0.535 52.432 53.050 -0.139 0.000 0.893 515 N CB 1.972 40.384 38.487 -0.125 0.000 1.256 515 N HN -0.122 nan 8.380 nan 0.000 0.534 516 I N 0.685 121.170 120.570 -0.142 0.000 2.478 516 I HA 0.379 4.549 4.170 -0.001 0.000 0.287 516 I C -1.302 174.751 176.117 -0.106 0.000 1.042 516 I CA -0.832 60.425 61.300 -0.072 0.000 1.067 516 I CB 1.766 39.735 38.000 -0.052 0.000 1.233 516 I HN 0.084 nan 8.210 nan 0.000 0.431 517 V N 4.520 124.406 119.914 -0.047 0.000 2.531 517 V HA 0.635 4.754 4.120 -0.001 0.000 0.301 517 V C -0.274 175.811 176.094 -0.014 0.000 1.034 517 V CA -0.357 61.900 62.300 -0.071 0.000 0.865 517 V CB 1.816 33.602 31.823 -0.063 0.000 0.995 517 V HN 0.779 nan 8.190 nan 0.000 0.424 518 S N 2.664 118.336 115.700 -0.048 0.000 2.588 518 S HA 0.519 4.988 4.470 -0.001 0.000 0.275 518 S C -0.955 173.626 174.600 -0.032 0.000 1.130 518 S CA -0.713 57.498 58.200 0.020 0.000 0.855 518 S CB 2.149 65.445 63.200 0.160 0.000 1.116 518 S HN 0.820 nan 8.310 nan 0.000 0.472 519 Q N 1.983 121.774 119.800 -0.015 0.000 2.274 519 Q HA 0.614 4.953 4.340 -0.001 0.000 0.256 519 Q C -0.480 175.394 176.000 -0.210 0.000 0.927 519 Q CA -0.527 55.210 55.803 -0.109 0.000 0.939 519 Q CB 0.638 29.315 28.738 -0.102 0.000 1.201 519 Q HN 0.621 nan 8.270 nan 0.000 0.426 520 V N 1.211 120.951 119.914 -0.290 0.000 3.182 520 V HA 0.667 4.786 4.120 -0.001 0.000 0.311 520 V C -1.394 174.299 176.094 -0.668 0.000 1.221 520 V CA -0.955 61.173 62.300 -0.286 0.000 1.060 520 V CB 1.355 33.197 31.823 0.032 0.000 1.164 520 V HN 0.748 nan 8.190 nan 0.000 0.466 521 Y N 0.250 120.570 120.300 0.032 0.000 2.391 521 Y HA 0.682 5.231 4.550 -0.001 0.000 0.341 521 Y C -0.369 175.425 175.900 -0.176 0.000 0.965 521 Y CA -0.849 57.222 58.100 -0.048 0.000 1.067 521 Y CB 1.904 40.353 38.460 -0.019 0.000 1.199 521 Y HN 0.696 nan 8.280 nan 0.000 0.450 522 L N 5.307 126.406 121.223 -0.207 0.000 2.418 522 L HA 0.264 4.604 4.340 -0.001 0.000 0.274 522 L C 0.342 177.004 176.870 -0.346 0.000 1.135 522 L CA 0.482 55.020 54.840 -0.504 0.000 0.870 522 L CB -0.667 40.919 42.059 -0.788 0.000 1.154 522 L HN 0.791 nan 8.230 nan 0.000 0.462 523 H N 3.134 122.061 119.070 -0.238 0.000 3.080 523 H HA -0.174 4.382 4.556 -0.001 0.000 0.254 523 H C 1.252 176.523 175.328 -0.096 0.000 1.179 523 H CA 0.920 56.867 56.048 -0.169 0.000 1.144 523 H CB -1.714 27.947 29.762 -0.168 0.000 1.261 523 H HN 1.077 nan 8.280 nan 0.000 0.333 524 G N 0.670 109.495 108.800 0.041 0.000 2.203 524 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.263 524 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.263 524 G C -0.096 174.807 174.900 0.006 0.000 1.012 524 G CA 0.629 45.764 45.100 0.057 0.000 0.749 524 G HN 0.669 nan 8.290 nan 0.000 0.512 525 D N 0.530 120.947 120.400 0.029 0.000 2.347 525 D HA 0.267 4.906 4.640 -0.001 0.000 0.235 525 D C 1.835 178.119 176.300 -0.025 0.000 1.149 525 D CA -0.272 53.721 54.000 -0.011 0.000 0.850 525 D CB 0.506 41.312 40.800 0.010 0.000 1.061 525 D HN 0.509 nan 8.370 nan 0.000 0.487 526 K N 1.265 121.557 120.400 -0.180 0.000 2.218 526 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 526 K C 1.199 177.818 176.600 0.032 0.000 1.046 526 K CA 1.631 57.741 56.287 -0.295 0.000 0.933 526 K CB -0.488 31.848 32.500 -0.272 0.000 0.728 526 K HN 0.365 nan 8.250 nan 0.000 0.454 527 T N -1.471 113.122 114.554 0.065 0.000 3.129 527 T HA 0.121 4.471 4.350 -0.001 0.000 0.251 527 T C 0.614 175.430 174.700 0.193 0.000 1.117 527 T CA -0.158 62.016 62.100 0.123 0.000 1.034 527 T CB 0.043 68.962 68.868 0.084 0.000 0.968 527 T HN 0.214 nan 8.240 nan 0.000 0.526 528 K N 2.725 123.226 120.400 0.169 0.000 2.961 528 K HA 0.298 4.618 4.320 -0.001 0.000 0.187 528 K C -2.826 173.816 176.600 0.070 0.000 1.110 528 K CA -1.931 54.389 56.287 0.055 0.000 0.968 528 K CB 1.124 33.419 32.500 -0.342 0.000 1.287 528 K HN 0.329 nan 8.250 nan 0.000 0.578 529 P HA 0.113 nan 4.420 nan 0.000 0.272 529 P C -0.378 177.006 177.300 0.140 0.000 1.230 529 P CA -0.016 63.135 63.100 0.084 0.000 0.788 529 P CB 1.001 32.780 31.700 0.130 0.000 0.949 530 M N 0.890 120.507 119.600 0.028 0.000 2.683 530 M HA 0.450 4.930 4.480 -0.001 0.000 0.274 530 M C -0.708 175.665 176.300 0.121 0.000 1.272 530 M CA -1.055 54.381 55.300 0.227 0.000 0.833 530 M CB 2.128 34.925 32.600 0.329 0.000 1.708 530 M HN 0.092 nan 8.290 nan 0.000 0.463 531 I N 2.306 122.981 120.570 0.176 0.000 2.441 531 I HA 0.481 4.651 4.170 -0.001 0.000 0.295 531 I C -1.022 175.106 176.117 0.019 0.000 0.994 531 I CA -0.692 60.640 61.300 0.053 0.000 1.144 531 I CB 1.676 39.689 38.000 0.022 0.000 1.314 531 I HN 0.495 nan 8.210 nan 0.000 0.445 532 L N 6.311 127.453 121.223 -0.135 0.000 2.305 532 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 532 L C -0.441 176.191 176.870 -0.398 0.000 1.013 532 L CA 0.261 54.858 54.840 -0.404 0.000 0.819 532 L CB 1.508 43.255 42.059 -0.521 0.000 1.227 532 L HN 0.550 nan 8.230 nan 0.000 0.417 533 T N 6.801 121.096 114.554 -0.431 0.000 2.791 533 T HA 0.574 4.924 4.350 -0.001 0.000 0.288 533 T C -0.060 174.369 174.700 -0.452 0.000 0.999 533 T CA -0.080 61.810 62.100 -0.350 0.000 0.952 533 T CB 0.490 69.209 68.868 -0.248 0.000 0.938 533 T HN 0.445 nan 8.240 nan 0.000 0.444 534 I N 2.961 123.245 120.570 -0.477 0.000 2.359 534 I HA 0.364 4.533 4.170 -0.001 0.000 0.294 534 I C 0.276 176.109 176.117 -0.473 0.000 0.987 534 I CA -0.527 60.393 61.300 -0.634 0.000 1.225 534 I CB 1.615 39.141 38.000 -0.791 0.000 1.366 534 I HN 0.474 nan 8.210 nan 0.000 0.466 535 T N 7.176 121.450 114.554 -0.466 0.000 2.792 535 T HA 0.528 4.878 4.350 -0.001 0.000 0.280 535 T C -0.270 174.236 174.700 -0.324 0.000 0.990 535 T CA -0.512 61.394 62.100 -0.323 0.000 0.960 535 T CB 1.050 69.776 68.868 -0.236 0.000 0.939 535 T HN 0.273 nan 8.240 nan 0.000 0.439 536 L N 4.702 125.733 121.223 -0.321 0.000 2.265 536 L HA 0.396 4.736 4.340 -0.001 0.000 0.289 536 L C 0.711 177.515 176.870 -0.110 0.000 1.033 536 L CA -0.775 53.868 54.840 -0.330 0.000 0.814 536 L CB 0.481 42.102 42.059 -0.730 0.000 1.203 536 L HN 0.691 nan 8.230 nan 0.000 0.423 537 N N 2.493 121.188 118.700 -0.007 0.000 1.424 537 N HA -0.279 4.460 4.740 -0.001 0.000 0.147 537 N C 0.988 176.507 175.510 0.015 0.000 0.709 537 N CA 1.622 54.714 53.050 0.070 0.000 1.052 537 N CB -1.309 37.274 38.487 0.160 0.000 1.281 537 N HN 0.940 nan 8.380 nan 0.000 0.478 538 G N -0.403 108.418 108.800 0.035 0.000 2.648 538 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.357 538 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.357 538 G C 1.015 175.897 174.900 -0.029 0.000 1.342 538 G CA 3.763 48.865 45.100 0.004 0.000 0.978 538 G HN 1.583 nan 8.290 nan 0.000 0.532 539 T N -1.372 113.152 114.554 -0.051 0.000 3.219 539 T HA 0.145 4.495 4.350 -0.001 0.000 0.264 539 T C 2.045 176.687 174.700 -0.096 0.000 1.178 539 T CA 1.975 64.031 62.100 -0.073 0.000 1.057 539 T CB -0.416 68.403 68.868 -0.082 0.000 0.919 539 T HN 1.597 nan 8.240 nan 0.000 0.545 540 S N -0.699 114.949 115.700 -0.086 0.000 2.524 540 S HA 0.186 4.656 4.470 -0.001 0.000 0.215 540 S C 0.464 175.019 174.600 -0.074 0.000 0.986 540 S CA -0.648 57.493 58.200 -0.099 0.000 0.911 540 S CB -0.002 63.141 63.200 -0.095 0.000 0.805 540 S HN 0.467 nan 8.310 nan 0.000 0.501 541 E N 2.448 122.618 120.200 -0.050 0.000 2.373 541 E HA 0.194 4.544 4.350 -0.001 0.000 0.267 541 E C -0.500 176.063 176.600 -0.062 0.000 1.032 541 E CA 0.051 56.432 56.400 -0.031 0.000 0.889 541 E CB 1.272 30.962 29.700 -0.018 0.000 0.984 541 E HN 0.285 nan 8.360 nan 0.000 0.425 542 S N 0.819 116.489 115.700 -0.051 0.000 2.513 542 S HA 0.170 4.639 4.470 -0.001 0.000 0.276 542 S C 0.775 175.346 174.600 -0.048 0.000 1.254 542 S CA -0.382 57.780 58.200 -0.064 0.000 1.053 542 S CB 0.397 63.570 63.200 -0.044 0.000 0.958 542 S HN 0.539 nan 8.310 nan 0.000 0.491 543 T N 0.820 115.341 114.554 -0.055 0.000 3.044 543 T HA 0.275 4.625 4.350 -0.001 0.000 0.260 543 T C 0.333 175.011 174.700 -0.037 0.000 1.019 543 T CA -0.395 61.679 62.100 -0.043 0.000 0.921 543 T CB -0.086 68.755 68.868 -0.045 0.000 1.053 543 T HN 0.579 nan 8.240 nan 0.000 0.533 544 E N 2.859 123.035 120.200 -0.041 0.000 2.481 544 E HA 0.119 4.469 4.350 -0.001 0.000 0.263 544 E C -0.290 176.297 176.600 -0.023 0.000 0.992 544 E CA 0.365 56.745 56.400 -0.034 0.000 0.938 544 E CB 0.255 29.935 29.700 -0.034 0.000 0.933 544 E HN 0.239 nan 8.360 nan 0.000 0.453 545 T N 3.957 118.499 114.554 -0.020 0.000 2.871 545 T HA 0.057 4.407 4.350 -0.001 0.000 0.296 545 T C 0.741 175.435 174.700 -0.011 0.000 0.998 545 T CA 0.755 62.847 62.100 -0.015 0.000 1.162 545 T CB 0.131 68.991 68.868 -0.014 0.000 0.947 545 T HN 0.644 nan 8.240 nan 0.000 0.536 546 S N 1.612 117.308 115.700 -0.007 0.000 2.261 546 S HA -0.142 4.328 4.470 -0.001 0.000 0.247 546 S C 0.565 175.165 174.600 -0.001 0.000 1.195 546 S CA 0.961 59.159 58.200 -0.003 0.000 1.464 546 S CB -0.630 62.568 63.200 -0.003 0.000 1.835 546 S HN 0.822 nan 8.310 nan 0.000 0.598 547 E N 0.986 121.184 120.200 -0.004 0.000 3.846 547 E HA 0.351 4.701 4.350 -0.001 0.000 0.216 547 E C -0.822 175.775 176.600 -0.005 0.000 1.092 547 E CA -0.041 56.358 56.400 -0.001 0.000 1.370 547 E CB 0.963 30.661 29.700 -0.002 0.000 1.227 547 E HN 0.341 nan 8.360 nan 0.000 0.442 548 V N 2.214 122.126 119.914 -0.004 0.000 2.353 548 V HA 0.092 4.212 4.120 -0.001 0.000 0.264 548 V C 0.883 176.976 176.094 -0.001 0.000 1.049 548 V CA -0.523 61.771 62.300 -0.010 0.000 0.896 548 V CB 0.487 32.302 31.823 -0.014 0.000 1.025 548 V HN 0.313 nan 8.190 nan 0.000 0.475 549 S N 3.360 119.061 115.700 0.002 0.000 2.593 549 S HA 0.206 4.676 4.470 -0.001 0.000 0.269 549 S C 0.933 175.527 174.600 -0.011 0.000 1.334 549 S CA -0.054 58.161 58.200 0.025 0.000 1.015 549 S CB 1.358 64.582 63.200 0.041 0.000 0.912 549 S HN 0.637 nan 8.310 nan 0.000 0.541 550 T N 0.490 115.027 114.554 -0.028 0.000 3.021 550 T HA 0.231 4.580 4.350 -0.001 0.000 0.245 550 T C -0.568 173.916 174.700 -0.361 0.000 1.028 550 T CA 0.812 62.762 62.100 -0.250 0.000 1.139 550 T CB -0.252 68.395 68.868 -0.368 0.000 0.884 550 T HN 0.661 nan 8.240 nan 0.000 0.457 551 Y N 1.050 121.476 120.300 0.211 0.000 2.602 551 Y HA 0.662 5.212 4.550 -0.001 0.000 0.342 551 Y C 0.166 176.260 175.900 0.324 0.000 1.029 551 Y CA -1.314 56.941 58.100 0.259 0.000 1.080 551 Y CB 1.944 40.580 38.460 0.294 0.000 1.284 551 Y HN 0.114 nan 8.280 nan 0.000 0.485 552 S N 1.319 117.293 115.700 0.457 0.000 2.611 552 S HA 0.808 5.278 4.470 -0.001 0.000 0.270 552 S C -1.351 173.361 174.600 0.187 0.000 1.131 552 S CA -1.085 57.290 58.200 0.291 0.000 0.826 552 S CB 1.498 64.762 63.200 0.107 0.000 1.095 552 S HN 0.883 nan 8.310 nan 0.000 0.461 553 M N 0.249 119.917 119.600 0.112 0.000 2.413 553 M HA 0.803 5.283 4.480 -0.001 0.000 0.287 553 M C -1.243 174.997 176.300 -0.100 0.000 1.186 553 M CA -0.504 54.769 55.300 -0.045 0.000 0.927 553 M CB 2.059 34.655 32.600 -0.007 0.000 1.715 553 M HN 1.110 nan 8.290 nan 0.000 0.478 554 S N 1.348 116.859 115.700 -0.315 0.000 2.595 554 S HA 0.898 5.367 4.470 -0.001 0.000 0.281 554 S C -1.459 172.790 174.600 -0.585 0.000 1.117 554 S CA -0.669 57.399 58.200 -0.220 0.000 0.873 554 S CB 1.618 64.768 63.200 -0.084 0.000 1.108 554 S HN 0.627 nan 8.310 nan 0.000 0.477 555 F N 0.621 120.471 119.950 -0.167 0.000 2.496 555 F HA 0.525 5.052 4.527 -0.000 0.000 0.341 555 F C 0.153 175.661 175.800 -0.486 0.000 1.134 555 F CA -0.443 57.304 58.000 -0.421 0.000 0.968 555 F CB 2.258 41.041 39.000 -0.362 0.000 1.205 555 F HN 0.567 nan 8.300 nan 0.000 0.436 556 T N 3.063 117.356 114.554 -0.434 0.000 2.786 556 T HA 0.293 4.643 4.350 -0.001 0.000 0.283 556 T C -1.043 173.477 174.700 -0.301 0.000 0.992 556 T CA -0.553 61.402 62.100 -0.241 0.000 0.954 556 T CB 0.895 69.667 68.868 -0.161 0.000 0.934 556 T HN 0.395 nan 8.240 nan 0.000 0.440 557 W N 3.376 124.755 121.300 0.131 0.000 2.376 557 W HA 0.535 5.195 4.660 -0.000 0.000 0.312 557 W C 0.314 176.959 176.519 0.210 0.000 1.060 557 W CA -0.805 56.691 57.345 0.251 0.000 1.221 557 W CB 1.504 31.267 29.460 0.505 0.000 1.281 557 W HN 0.688 nan 8.180 nan 0.000 0.456 558 S N 2.730 118.631 115.700 0.334 0.000 2.548 558 S HA 0.826 5.295 4.470 -0.001 0.000 0.286 558 S C -1.208 173.566 174.600 0.290 0.000 1.098 558 S CA -0.713 57.504 58.200 0.027 0.000 0.930 558 S CB 2.087 65.220 63.200 -0.111 0.000 1.070 558 S HN 0.517 nan 8.310 nan 0.000 0.480 559 W N -0.161 121.213 121.300 0.123 0.000 3.003 559 W HA 0.712 5.371 4.660 -0.000 0.000 0.362 559 W C -1.320 175.213 176.519 0.024 0.000 1.213 559 W CA -1.134 56.286 57.345 0.124 0.000 1.157 559 W CB 0.066 29.699 29.460 0.288 0.000 1.493 559 W HN 0.593 nan 8.180 nan 0.000 0.589 560 E N 1.620 121.952 120.200 0.219 0.000 2.366 560 E HA 0.202 4.552 4.350 -0.001 0.000 0.266 560 E C 0.277 176.898 176.600 0.035 0.000 1.015 560 E CA -0.058 56.373 56.400 0.052 0.000 0.906 560 E CB 1.089 30.810 29.700 0.036 0.000 0.979 560 E HN 0.426 nan 8.360 nan 0.000 0.443 561 S N 2.574 118.238 115.700 -0.060 0.000 2.561 561 S HA 0.095 4.565 4.470 -0.001 0.000 0.294 561 S C 1.377 175.979 174.600 0.004 0.000 1.294 561 S CA 0.993 59.161 58.200 -0.054 0.000 1.055 561 S CB 0.130 63.286 63.200 -0.073 0.000 0.819 561 S HN 0.839 nan 8.310 nan 0.000 0.503 562 G N 3.770 112.594 108.800 0.041 0.000 2.267 562 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 562 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 562 G C 0.132 175.043 174.900 0.017 0.000 0.998 562 G CA 0.584 45.704 45.100 0.032 0.000 0.620 562 G HN 0.762 nan 8.290 nan 0.000 0.529 563 K N -0.256 120.132 120.400 -0.020 0.000 2.126 563 K HA 0.470 4.789 4.320 -0.001 0.000 0.257 563 K C 0.470 176.920 176.600 -0.250 0.000 1.007 563 K CA -0.479 55.627 56.287 -0.301 0.000 0.928 563 K CB 0.342 32.368 32.500 -0.790 0.000 1.013 563 K HN 0.475 nan 8.250 nan 0.000 0.473 564 Y N -0.588 119.706 120.300 -0.010 0.000 2.980 564 Y HA -0.243 4.307 4.550 -0.001 0.000 0.199 564 Y C 0.982 176.861 175.900 -0.035 0.000 1.319 564 Y CA 0.682 58.725 58.100 -0.095 0.000 0.877 564 Y CB -2.959 35.307 38.460 -0.324 0.000 1.259 564 Y HN 0.708 nan 8.280 nan 0.000 0.437 565 T N -4.728 109.906 114.554 0.134 0.000 3.054 565 T HA -0.026 4.324 4.350 -0.001 0.000 0.259 565 T C 1.473 176.228 174.700 0.092 0.000 1.092 565 T CA 0.920 63.092 62.100 0.120 0.000 1.121 565 T CB 0.052 68.977 68.868 0.095 0.000 0.912 565 T HN 0.655 nan 8.240 nan 0.000 0.489 566 T N -0.706 113.898 114.554 0.082 0.000 3.069 566 T HA 0.218 4.567 4.350 -0.001 0.000 0.252 566 T C 0.349 175.087 174.700 0.063 0.000 1.053 566 T CA -0.430 61.708 62.100 0.064 0.000 0.964 566 T CB 0.072 68.971 68.868 0.052 0.000 1.005 566 T HN 0.148 nan 8.240 nan 0.000 0.532 567 E N 2.283 122.525 120.200 0.070 0.000 2.349 567 E HA 0.340 4.689 4.350 -0.001 0.000 0.265 567 E C -0.349 176.290 176.600 0.065 0.000 1.064 567 E CA -0.125 56.316 56.400 0.067 0.000 0.886 567 E CB 1.104 30.807 29.700 0.005 0.000 1.036 567 E HN 0.195 nan 8.360 nan 0.000 0.413 568 T N 1.682 116.305 114.554 0.115 0.000 2.875 568 T HA 0.221 4.571 4.350 -0.001 0.000 0.284 568 T C -0.147 174.561 174.700 0.012 0.000 0.995 568 T CA -0.477 61.678 62.100 0.093 0.000 1.060 568 T CB 0.258 69.186 68.868 0.102 0.000 0.967 568 T HN 0.237 nan 8.240 nan 0.000 0.476 569 F N 3.450 123.311 119.950 -0.148 0.000 2.462 569 F HA 0.481 5.008 4.527 -0.001 0.000 0.360 569 F C 0.171 175.806 175.800 -0.275 0.000 1.134 569 F CA -0.845 56.988 58.000 -0.278 0.000 1.148 569 F CB -0.447 38.424 39.000 -0.214 0.000 1.147 569 F HN 0.602 nan 8.300 nan 0.000 0.550 570 A N 4.376 126.652 122.820 -0.907 0.000 2.408 570 A HA 0.645 4.964 4.320 -0.001 0.000 0.295 570 A C -0.413 176.666 177.584 -0.840 0.000 1.040 570 A CA -0.271 51.368 52.037 -0.663 0.000 0.707 570 A CB 0.923 19.807 19.000 -0.194 0.000 1.235 570 A HN 0.706 nan 8.150 nan 0.000 0.418 571 T N -0.094 114.033 114.554 -0.711 0.000 2.950 571 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 571 T C -0.035 174.540 174.700 -0.208 0.000 1.035 571 T CA -0.783 60.995 62.100 -0.536 0.000 1.028 571 T CB 0.929 69.435 68.868 -0.604 0.000 1.109 571 T HN 0.607 nan 8.240 nan 0.000 0.514 572 N N 0.124 118.782 118.700 -0.069 0.000 2.476 572 N HA 0.451 5.190 4.740 -0.001 0.000 0.275 572 N C -0.403 175.173 175.510 0.111 0.000 1.190 572 N CA -0.869 52.201 53.050 0.033 0.000 0.977 572 N CB 0.809 39.350 38.487 0.090 0.000 1.200 572 N HN 0.562 nan 8.380 nan 0.000 0.515 573 S N 0.680 116.451 115.700 0.118 0.000 2.562 573 S HA 0.040 4.509 4.470 -0.001 0.000 0.281 573 S C -0.945 173.826 174.600 0.284 0.000 1.333 573 S CA 0.004 58.303 58.200 0.166 0.000 1.052 573 S CB 0.023 63.286 63.200 0.105 0.000 0.884 573 S HN 0.386 nan 8.310 nan 0.000 0.506 574 Y N 1.791 122.216 120.300 0.209 0.000 2.350 574 Y HA 0.372 4.921 4.550 -0.001 0.000 0.338 574 Y C -0.038 176.068 175.900 0.344 0.000 0.961 574 Y CA -0.507 57.757 58.100 0.274 0.000 1.100 574 Y CB 1.209 39.869 38.460 0.333 0.000 1.179 574 Y HN 0.549 nan 8.280 nan 0.000 0.454 575 T N 7.618 122.038 114.554 -0.223 0.000 2.875 575 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 575 T C -1.267 173.384 174.700 -0.082 0.000 0.995 575 T CA -0.097 61.944 62.100 -0.097 0.000 1.060 575 T CB 0.285 69.094 68.868 -0.099 0.000 0.967 575 T HN 0.505 nan 8.240 nan 0.000 0.476 576 F N -0.521 119.397 119.950 -0.053 0.000 2.807 576 F HA 0.756 5.282 4.527 -0.001 0.000 0.316 576 F C -0.822 175.044 175.800 0.111 0.000 1.162 576 F CA -1.286 56.741 58.000 0.046 0.000 0.910 576 F CB 0.829 39.965 39.000 0.226 0.000 1.314 576 F HN 0.586 nan 8.300 nan 0.000 0.454 577 S N 0.457 116.292 115.700 0.225 0.000 2.651 577 S HA 0.929 5.399 4.470 -0.001 0.000 0.279 577 S C -1.704 173.066 174.600 0.284 0.000 1.148 577 S CA -0.539 57.682 58.200 0.034 0.000 0.837 577 S CB 2.411 65.591 63.200 -0.033 0.000 1.138 577 S HN 1.839 nan 8.310 nan 0.000 0.478 578 Y N -1.661 118.721 120.300 0.136 0.000 2.656 578 Y HA 0.687 5.237 4.550 -0.001 0.000 0.334 578 Y C -1.359 174.672 175.900 0.219 0.000 1.179 578 Y CA -1.672 56.564 58.100 0.226 0.000 1.050 578 Y CB 0.302 38.873 38.460 0.185 0.000 1.308 578 Y HN 0.705 nan 8.280 nan 0.000 0.456 579 I N 3.067 123.955 120.570 0.531 0.000 2.533 579 I HA 0.450 4.619 4.170 -0.001 0.000 0.284 579 I C 0.652 176.973 176.117 0.341 0.000 1.109 579 I CA -0.151 61.313 61.300 0.273 0.000 1.412 579 I CB 0.670 38.742 38.000 0.119 0.000 1.396 579 I HN 0.813 nan 8.210 nan 0.000 0.543 580 A N 4.986 127.879 122.820 0.121 0.000 2.322 580 A HA 0.185 4.505 4.320 -0.001 0.000 0.269 580 A C 0.966 178.589 177.584 0.064 0.000 1.094 580 A CA -0.403 51.693 52.037 0.098 0.000 0.807 580 A CB 0.877 19.831 19.000 -0.078 0.000 1.047 580 A HN 0.747 nan 8.150 nan 0.000 0.487 581 Q N 0.389 120.210 119.800 0.035 0.000 2.096 581 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 581 Q C 0.561 176.564 176.000 0.004 0.000 0.982 581 Q CA 2.458 58.269 55.803 0.015 0.000 0.850 581 Q CB -0.108 28.565 28.738 -0.109 0.000 0.901 581 Q HN 0.895 nan 8.270 nan 0.000 0.422 582 E N 0.000 120.180 120.200 -0.033 0.000 2.725 582 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 582 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 582 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440