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 3ecn_1_B DATA FIRST_RESID 482 DATA SEQUENCE DDVPPRIARA MENEEYWDFD IFELEAATHN RPLIYLGLKM FARFGIcEFL DATA SEQUENCE HcSESTLRSW LQIIEANYHS SNPYHNSTHS ADVLHATAYF LSKERIKETL DATA SEQUENCE DPIDEVAALI AATIHDVDHP GRTNSFLCNA GSELAILYND TAVLESHHAA DATA SEQUENCE LAFQLTTGDD KCNIFKNMER NDYRTLRQGI IDMVLATEMT KHFEHVNKFV DATA SEQUENCE NSINKPLATL EENGETDKNQ EVINTMLRTP ENRTLIKRML IKCADVSNPC DATA SEQUENCE RPLQYCIEWA ARISEEYFSQ TDEEKQQGLP VVMPVFDRNT CSIPKSQISF DATA SEQUENCE IDYFITDMFD AWDAFVDLPD LMQHLDNNFK YWKGLDEM 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 482 D HA 0.000 nan 4.640 nan 0.000 0.175 482 D C 0.000 176.328 176.300 0.047 0.000 2.045 482 D CA 0.000 54.027 54.000 0.044 0.000 0.868 482 D CB 0.000 40.821 40.800 0.034 0.000 0.688 483 D N 2.028 122.459 120.400 0.051 0.000 3.035 483 D HA 0.177 4.839 4.640 0.037 0.000 0.290 483 D C -0.084 176.262 176.300 0.077 0.000 1.360 483 D CA -0.011 54.020 54.000 0.052 0.000 0.862 483 D CB 1.869 42.693 40.800 0.041 0.000 1.078 483 D HN -0.052 nan 8.370 nan 0.000 0.487 484 V N 2.643 122.615 119.914 0.095 0.000 2.555 484 V HA 0.171 4.313 4.120 0.037 0.000 0.286 484 V C -2.003 174.133 176.094 0.071 0.000 1.044 484 V CA -1.276 61.106 62.300 0.138 0.000 1.026 484 V CB 0.923 32.845 31.823 0.164 0.000 0.981 484 V HN 0.099 nan 8.190 nan 0.000 0.480 485 P HA 0.130 nan 4.420 nan 0.000 0.266 485 P C -2.114 175.174 177.300 -0.021 0.000 1.193 485 P CA -1.016 62.091 63.100 0.010 0.000 0.770 485 P CB 0.045 31.746 31.700 0.002 0.000 0.836 486 P HA -0.229 nan 4.420 nan 0.000 0.216 486 P C 1.607 178.877 177.300 -0.050 0.000 1.167 486 P CA 1.711 64.796 63.100 -0.025 0.000 0.914 486 P CB 0.039 31.728 31.700 -0.019 0.000 0.793 487 R N -0.088 120.373 120.500 -0.065 0.000 2.103 487 R HA -0.126 4.236 4.340 0.037 0.000 0.242 487 R C 2.592 178.812 176.300 -0.134 0.000 1.142 487 R CA 1.637 57.681 56.100 -0.095 0.000 0.960 487 R CB -0.656 29.584 30.300 -0.100 0.000 0.858 487 R HN 0.197 nan 8.270 nan 0.000 0.439 488 I N 0.285 120.753 120.570 -0.169 0.000 2.286 488 I HA -0.178 4.014 4.170 0.037 0.000 0.245 488 I C 2.545 178.582 176.117 -0.133 0.000 1.104 488 I CA 1.037 62.191 61.300 -0.244 0.000 1.397 488 I CB -0.390 37.335 38.000 -0.458 0.000 1.072 488 I HN 0.275 nan 8.210 nan 0.000 0.417 489 A N 0.946 123.724 122.820 -0.069 0.000 1.933 489 A HA -0.195 4.147 4.320 0.037 0.000 0.218 489 A C 2.397 179.976 177.584 -0.008 0.000 1.175 489 A CA 1.450 53.482 52.037 -0.009 0.000 0.628 489 A CB -0.510 18.495 19.000 0.007 0.000 0.814 489 A HN 0.304 nan 8.150 nan 0.000 0.444 490 R N -0.698 119.780 120.500 -0.037 0.000 2.075 490 R HA -0.019 4.343 4.340 0.037 0.000 0.232 490 R C 2.442 178.709 176.300 -0.055 0.000 1.126 490 R CA 1.113 57.189 56.100 -0.040 0.000 0.963 490 R CB -0.431 29.836 30.300 -0.056 0.000 0.858 490 R HN 0.490 nan 8.270 nan 0.000 0.435 491 A N 0.572 123.334 122.820 -0.098 0.000 2.076 491 A HA -0.114 4.228 4.320 0.037 0.000 0.220 491 A C 1.767 179.317 177.584 -0.057 0.000 1.160 491 A CA 1.255 53.197 52.037 -0.158 0.000 0.653 491 A CB -0.240 18.631 19.000 -0.214 0.000 0.801 491 A HN 0.219 nan 8.150 nan 0.000 0.455 492 M N -0.905 118.738 119.600 0.072 0.000 2.475 492 M HA 0.110 4.612 4.480 0.037 0.000 0.261 492 M C 0.952 177.383 176.300 0.218 0.000 1.177 492 M CA 0.026 55.472 55.300 0.245 0.000 0.979 492 M CB 0.133 32.835 32.600 0.170 0.000 1.482 492 M HN 0.452 nan 8.290 nan 0.000 0.484 493 E N 1.524 121.815 120.200 0.153 0.000 2.051 493 E HA -0.091 4.281 4.350 0.037 0.000 0.192 493 E C 0.548 177.245 176.600 0.162 0.000 0.991 493 E CA 0.844 57.315 56.400 0.117 0.000 0.799 493 E CB 0.148 29.878 29.700 0.050 0.000 0.748 493 E HN 0.496 nan 8.360 nan 0.000 0.449 494 N N 1.636 120.466 118.700 0.216 0.000 2.671 494 N HA 0.006 4.768 4.740 0.037 0.000 0.303 494 N C -0.090 175.661 175.510 0.401 0.000 1.351 494 N CA 0.165 53.369 53.050 0.256 0.000 0.991 494 N CB 0.863 39.332 38.487 -0.029 0.000 1.307 494 N HN 0.190 nan 8.380 nan 0.000 0.512 495 E N 0.251 120.574 120.200 0.205 0.000 2.409 495 E HA -0.150 4.222 4.350 0.037 0.000 0.198 495 E C 0.820 177.481 176.600 0.103 0.000 1.024 495 E CA 1.052 57.336 56.400 -0.193 0.000 0.861 495 E CB -0.130 29.397 29.700 -0.288 0.000 0.788 495 E HN 0.499 nan 8.360 nan 0.000 0.521 496 E N -0.387 119.963 120.200 0.251 0.000 2.371 496 E HA -0.010 4.362 4.350 0.037 0.000 0.194 496 E C -0.331 176.429 176.600 0.266 0.000 1.012 496 E CA 0.157 56.672 56.400 0.191 0.000 0.860 496 E CB -0.051 29.708 29.700 0.097 0.000 0.811 496 E HN 0.278 nan 8.360 nan 0.000 0.502 497 Y N -0.110 120.360 120.300 0.282 0.000 2.307 497 Y HA 0.009 4.581 4.550 0.037 0.000 0.324 497 Y C 0.957 177.069 175.900 0.353 0.000 1.238 497 Y CA -0.909 57.399 58.100 0.347 0.000 1.280 497 Y CB 0.479 39.106 38.460 0.279 0.000 1.248 497 Y HN 0.069 nan 8.280 nan 0.000 0.508 498 W N 1.793 123.200 121.300 0.178 0.000 2.358 498 W HA -0.170 4.511 4.660 0.035 0.000 0.303 498 W C 0.193 176.837 176.519 0.208 0.000 1.208 498 W CA 1.497 58.770 57.345 -0.120 0.000 1.274 498 W CB 0.208 29.459 29.460 -0.348 0.000 1.138 498 W HN 0.533 nan 8.180 nan 0.000 0.515 499 D N 0.899 121.482 120.400 0.304 0.000 2.342 499 D HA 0.041 4.702 4.640 0.037 0.000 0.260 499 D C -1.529 174.917 176.300 0.242 0.000 1.278 499 D CA 0.356 54.484 54.000 0.213 0.000 0.910 499 D CB -0.420 40.542 40.800 0.270 0.000 1.079 499 D HN -0.112 nan 8.370 nan 0.000 0.496 500 F N 3.085 122.982 119.950 -0.088 0.000 2.574 500 F HA 0.182 4.731 4.527 0.037 0.000 0.313 500 F C -0.672 174.910 175.800 -0.364 0.000 1.130 500 F CA -1.180 56.673 58.000 -0.244 0.000 0.936 500 F CB 1.688 40.342 39.000 -0.576 0.000 1.219 500 F HN 0.030 nan 8.300 nan 0.000 0.445 501 D N 5.790 125.638 120.400 -0.919 0.000 2.551 501 D HA 0.054 4.716 4.640 0.037 0.000 0.223 501 D C 1.271 176.886 176.300 -1.142 0.000 1.144 501 D CA 0.249 53.746 54.000 -0.838 0.000 1.025 501 D CB 0.142 40.687 40.800 -0.426 0.000 1.085 501 D HN 0.639 nan 8.370 nan 0.000 0.506 502 I N 2.260 122.107 120.570 -1.204 0.000 2.454 502 I HA -0.191 4.001 4.170 0.037 0.000 0.254 502 I C 1.278 176.870 176.117 -0.875 0.000 1.156 502 I CA 1.284 62.025 61.300 -0.932 0.000 1.433 502 I CB -0.153 37.338 38.000 -0.847 0.000 1.082 502 I HN 0.168 nan 8.210 nan 0.000 0.432 503 F N 0.303 119.906 119.950 -0.578 0.000 2.367 503 F HA -0.010 4.539 4.527 0.036 0.000 0.298 503 F C 2.410 177.998 175.800 -0.354 0.000 1.094 503 F CA 1.033 58.770 58.000 -0.440 0.000 1.409 503 F CB -0.814 37.923 39.000 -0.439 0.000 1.064 503 F HN 0.143 nan 8.300 nan 0.000 0.528 504 E N 0.867 120.912 120.200 -0.258 0.000 2.152 504 E HA -0.150 4.222 4.350 0.037 0.000 0.192 504 E C 1.993 178.422 176.600 -0.285 0.000 0.983 504 E CA 0.830 57.083 56.400 -0.246 0.000 0.818 504 E CB -0.468 29.071 29.700 -0.268 0.000 0.758 504 E HN 0.289 nan 8.360 nan 0.000 0.467 505 L N 1.056 122.067 121.223 -0.353 0.000 2.056 505 L HA -0.042 4.320 4.340 0.037 0.000 0.207 505 L C 2.253 178.979 176.870 -0.240 0.000 1.078 505 L CA 2.193 56.861 54.840 -0.286 0.000 0.749 505 L CB -0.674 41.243 42.059 -0.237 0.000 0.901 505 L HN 0.307 nan 8.230 nan 0.000 0.433 506 E N -0.449 119.617 120.200 -0.223 0.000 2.038 506 E HA -0.266 4.106 4.350 0.037 0.000 0.195 506 E C 2.077 178.567 176.600 -0.183 0.000 1.000 506 E CA 1.399 57.703 56.400 -0.161 0.000 0.803 506 E CB -0.217 29.420 29.700 -0.104 0.000 0.750 506 E HN 0.593 nan 8.360 nan 0.000 0.448 507 A N 1.208 123.911 122.820 -0.195 0.000 1.877 507 A HA -0.096 4.246 4.320 0.037 0.000 0.216 507 A C 2.430 179.765 177.584 -0.416 0.000 1.186 507 A CA 1.976 53.870 52.037 -0.237 0.000 0.620 507 A CB -0.911 17.982 19.000 -0.179 0.000 0.822 507 A HN 0.437 nan 8.150 nan 0.000 0.443 508 A N -0.444 122.152 122.820 -0.373 0.000 1.972 508 A HA -0.093 4.249 4.320 0.037 0.000 0.219 508 A C 2.270 179.519 177.584 -0.557 0.000 1.169 508 A CA 2.395 54.174 52.037 -0.429 0.000 0.635 508 A CB -1.152 17.662 19.000 -0.310 0.000 0.810 508 A HN 0.836 nan 8.150 nan 0.000 0.446 509 T N -5.193 109.089 114.554 -0.453 0.000 3.107 509 T HA 0.107 4.479 4.350 0.037 0.000 0.249 509 T C 0.383 175.016 174.700 -0.111 0.000 1.096 509 T CA 0.498 62.409 62.100 -0.315 0.000 1.012 509 T CB -0.486 68.263 68.868 -0.199 0.000 0.977 509 T HN 0.606 nan 8.240 nan 0.000 0.527 510 H N 2.508 121.541 119.070 -0.062 0.000 2.748 510 H HA -0.122 4.456 4.556 0.036 0.000 0.322 510 H C -0.066 175.255 175.328 -0.011 0.000 1.208 510 H CA 0.670 56.699 56.048 -0.032 0.000 1.151 510 H CB -2.456 27.295 29.762 -0.018 0.000 1.505 510 H HN 0.507 nan 8.280 nan 0.000 0.429 511 N N -0.628 118.078 118.700 0.009 0.000 2.754 511 N HA -0.186 4.576 4.740 0.037 0.000 0.248 511 N C 0.214 175.743 175.510 0.032 0.000 1.093 511 N CA 1.227 54.285 53.050 0.012 0.000 0.699 511 N CB -0.733 37.771 38.487 0.029 0.000 1.016 511 N HN 0.681 nan 8.380 nan 0.000 0.552 512 R N -0.192 120.340 120.500 0.055 0.000 2.734 512 R HA 0.140 4.502 4.340 0.037 0.000 0.395 512 R C -1.542 174.845 176.300 0.145 0.000 1.096 512 R CA -0.902 55.257 56.100 0.099 0.000 1.071 512 R CB 0.926 31.339 30.300 0.188 0.000 1.348 512 R HN 0.123 nan 8.270 nan 0.000 0.600 513 P HA -0.174 nan 4.420 nan 0.000 0.220 513 P C 1.196 178.506 177.300 0.016 0.000 1.148 513 P CA 0.746 63.862 63.100 0.026 0.000 0.803 513 P CB 0.444 32.105 31.700 -0.065 0.000 0.782 514 L N 0.039 121.221 121.223 -0.068 0.000 2.017 514 L HA -0.067 4.295 4.340 0.037 0.000 0.208 514 L C 2.602 179.387 176.870 -0.141 0.000 1.073 514 L CA 1.461 56.218 54.840 -0.138 0.000 0.745 514 L CB -1.371 40.551 42.059 -0.228 0.000 0.894 514 L HN -0.172 nan 8.230 nan 0.000 0.432 515 I N -1.920 118.561 120.570 -0.149 0.000 2.315 515 I HA -0.347 3.845 4.170 0.037 0.000 0.248 515 I C 2.096 178.067 176.117 -0.243 0.000 1.117 515 I CA 1.354 62.509 61.300 -0.242 0.000 1.404 515 I CB -0.071 37.744 38.000 -0.308 0.000 1.071 515 I HN 0.277 nan 8.210 nan 0.000 0.419 516 Y N -0.220 120.038 120.300 -0.070 0.000 2.133 516 Y HA -0.241 4.331 4.550 0.036 0.000 0.287 516 Y C 2.224 178.107 175.900 -0.028 0.000 1.134 516 Y CA 1.515 59.592 58.100 -0.038 0.000 1.133 516 Y CB -0.457 37.988 38.460 -0.026 0.000 0.987 516 Y HN 0.171 nan 8.280 nan 0.000 0.502 517 L N -0.091 121.204 121.223 0.120 0.000 2.109 517 L HA -0.005 4.357 4.340 0.037 0.000 0.207 517 L C 2.354 179.239 176.870 0.024 0.000 1.086 517 L CA 1.910 56.790 54.840 0.067 0.000 0.760 517 L CB -1.129 40.949 42.059 0.031 0.000 0.910 517 L HN 0.209 nan 8.230 nan 0.000 0.437 518 G N -0.402 108.355 108.800 -0.071 0.000 2.446 518 G HA2 -0.253 3.729 3.960 0.037 0.000 0.217 518 G HA3 -0.253 3.729 3.960 0.037 0.000 0.217 518 G C 1.602 176.388 174.900 -0.189 0.000 1.168 518 G CA 1.138 46.106 45.100 -0.220 0.000 0.771 518 G HN 0.410 nan 8.290 nan 0.000 0.551 519 L N 0.042 121.191 121.223 -0.123 0.000 2.017 519 L HA -0.063 4.299 4.340 0.037 0.000 0.208 519 L C 2.837 179.767 176.870 0.100 0.000 1.073 519 L CA 1.708 56.534 54.840 -0.023 0.000 0.745 519 L CB -0.341 41.691 42.059 -0.044 0.000 0.894 519 L HN 0.217 nan 8.230 nan 0.000 0.432 520 K N -0.379 120.083 120.400 0.103 0.000 2.026 520 K HA -0.190 4.152 4.320 0.037 0.000 0.208 520 K C 2.276 178.989 176.600 0.189 0.000 1.048 520 K CA 1.343 57.709 56.287 0.132 0.000 0.929 520 K CB 0.059 32.630 32.500 0.119 0.000 0.713 520 K HN 0.128 nan 8.250 nan 0.000 0.439 521 M N -0.129 119.611 119.600 0.234 0.000 2.067 521 M HA -0.131 4.371 4.480 0.037 0.000 0.260 521 M C 2.143 178.739 176.300 0.493 0.000 1.069 521 M CA 1.529 57.040 55.300 0.352 0.000 1.117 521 M CB -0.921 31.870 32.600 0.318 0.000 1.334 521 M HN 0.086 nan 8.290 nan 0.000 0.407 522 F N 0.907 120.940 119.950 0.139 0.000 2.161 522 F HA -0.164 4.384 4.527 0.035 0.000 0.300 522 F C 2.713 178.601 175.800 0.146 0.000 1.089 522 F CA 1.345 59.422 58.000 0.127 0.000 1.282 522 F CB -1.423 37.626 39.000 0.082 0.000 1.010 522 F HN 0.166 nan 8.300 nan 0.000 0.485 523 A N -0.262 122.740 122.820 0.303 0.000 1.855 523 A HA -0.197 4.145 4.320 0.037 0.000 0.215 523 A C 2.378 180.043 177.584 0.135 0.000 1.191 523 A CA 1.549 53.695 52.037 0.182 0.000 0.613 523 A CB -0.830 18.251 19.000 0.135 0.000 0.829 523 A HN 0.284 nan 8.150 nan 0.000 0.442 524 R N -1.818 118.764 120.500 0.136 0.000 2.170 524 R HA -0.150 4.212 4.340 0.037 0.000 0.242 524 R C 0.985 177.220 176.300 -0.110 0.000 1.145 524 R CA 1.681 57.788 56.100 0.012 0.000 0.984 524 R CB -0.291 30.013 30.300 0.006 0.000 0.869 524 R HN 0.511 nan 8.270 nan 0.000 0.455 525 F N -0.401 119.542 119.950 -0.012 0.000 2.727 525 F HA 0.282 4.832 4.527 0.039 0.000 0.302 525 F C 1.295 177.053 175.800 -0.070 0.000 1.097 525 F CA 0.554 58.512 58.000 -0.070 0.000 1.330 525 F CB 0.744 39.657 39.000 -0.146 0.000 1.084 525 F HN 0.183 nan 8.300 nan 0.000 0.578 526 G N 1.366 110.231 108.800 0.108 0.000 2.366 526 G HA2 -0.309 3.673 3.960 0.037 0.000 0.299 526 G HA3 -0.309 3.673 3.960 0.037 0.000 0.299 526 G C 1.063 176.015 174.900 0.087 0.000 1.020 526 G CA 0.628 45.779 45.100 0.085 0.000 1.026 526 G HN 0.480 nan 8.290 nan 0.000 0.512 527 I N -1.080 119.528 120.570 0.063 0.000 2.233 527 I HA -0.166 4.026 4.170 0.037 0.000 0.243 527 I C 2.873 179.052 176.117 0.103 0.000 1.093 527 I CA 1.403 62.707 61.300 0.006 0.000 1.380 527 I CB -0.416 37.453 38.000 -0.218 0.000 1.067 527 I HN 0.453 nan 8.210 nan 0.000 0.413 528 c N 0.984 119.648 118.600 0.106 0.000 2.435 528 c HA -0.106 4.486 4.570 0.037 0.000 0.279 528 c C 2.370 176.490 174.090 0.050 0.000 1.321 528 c CA 0.717 57.093 56.329 0.079 0.000 1.752 528 c CB -1.107 41.451 42.510 0.081 0.000 1.959 528 c HN 0.467 nan 8.230 nan 0.000 0.500 529 E N -0.893 119.348 120.200 0.067 0.000 2.515 529 E HA -0.126 4.246 4.350 0.037 0.000 0.201 529 E C 1.337 177.920 176.600 -0.027 0.000 1.071 529 E CA 0.696 57.121 56.400 0.043 0.000 0.880 529 E CB -0.028 29.713 29.700 0.068 0.000 0.828 529 E HN 0.834 nan 8.360 nan 0.000 0.540 530 F N -0.533 119.298 119.950 -0.199 0.000 2.577 530 F HA 0.199 4.748 4.527 0.036 0.000 0.276 530 F C 1.362 176.950 175.800 -0.354 0.000 1.032 530 F CA 0.066 57.911 58.000 -0.258 0.000 1.297 530 F CB 0.401 39.327 39.000 -0.125 0.000 1.061 530 F HN -0.153 nan 8.300 nan 0.000 0.680 531 L N 0.195 121.394 121.223 -0.040 0.000 2.558 531 L HA 0.064 4.426 4.340 0.037 0.000 0.225 531 L C -0.037 176.801 176.870 -0.053 0.000 1.128 531 L CA 0.265 55.084 54.840 -0.035 0.000 0.868 531 L CB -0.723 41.410 42.059 0.122 0.000 1.006 531 L HN 0.226 nan 8.230 nan 0.000 0.454 532 H N -0.523 118.545 119.070 -0.002 0.000 2.819 532 H HA -0.143 4.435 4.556 0.037 0.000 0.315 532 H C 0.079 175.403 175.328 -0.007 0.000 1.242 532 H CA 0.629 56.669 56.048 -0.012 0.000 1.157 532 H CB -2.070 27.669 29.762 -0.038 0.000 1.451 532 H HN 0.557 nan 8.280 nan 0.000 0.430 533 c N -0.879 117.766 118.600 0.075 0.000 2.470 533 c HA 0.830 5.422 4.570 0.037 0.000 0.341 533 c C 1.168 175.281 174.090 0.040 0.000 1.190 533 c CA -0.444 55.905 56.329 0.032 0.000 1.904 533 c CB 1.811 44.305 42.510 -0.027 0.000 2.354 533 c HN 0.665 nan 8.230 nan 0.000 0.509 534 S N -0.170 115.546 115.700 0.025 0.000 2.586 534 S HA 0.248 4.740 4.470 0.037 0.000 0.274 534 S C 0.723 175.340 174.600 0.029 0.000 1.281 534 S CA -0.109 58.109 58.200 0.029 0.000 1.035 534 S CB 0.986 64.198 63.200 0.021 0.000 0.962 534 S HN 0.962 nan 8.310 nan 0.000 0.512 535 E N 2.019 122.240 120.200 0.035 0.000 2.219 535 E HA -0.182 4.190 4.350 0.037 0.000 0.198 535 E C 1.416 178.029 176.600 0.021 0.000 0.998 535 E CA 1.486 57.907 56.400 0.035 0.000 0.818 535 E CB -0.230 29.490 29.700 0.033 0.000 0.741 535 E HN 0.772 nan 8.360 nan 0.000 0.477 536 S N -0.290 115.420 115.700 0.017 0.000 2.368 536 S HA -0.102 4.390 4.470 0.037 0.000 0.224 536 S C 1.975 176.585 174.600 0.016 0.000 1.029 536 S CA 1.425 59.631 58.200 0.011 0.000 0.988 536 S CB -0.226 62.980 63.200 0.010 0.000 0.838 536 S HN 0.324 nan 8.310 nan 0.000 0.462 537 T N 2.572 117.136 114.554 0.017 0.000 2.821 537 T HA 0.024 4.396 4.350 0.037 0.000 0.267 537 T C 1.736 176.463 174.700 0.045 0.000 1.046 537 T CA 0.800 62.910 62.100 0.017 0.000 1.139 537 T CB -0.321 68.541 68.868 -0.011 0.000 0.871 537 T HN 0.170 nan 8.240 nan 0.000 0.454 538 L N 1.382 122.630 121.223 0.042 0.000 2.056 538 L HA 0.075 4.437 4.340 0.037 0.000 0.207 538 L C 2.417 179.347 176.870 0.100 0.000 1.078 538 L CA 1.608 56.502 54.840 0.089 0.000 0.749 538 L CB -0.479 41.623 42.059 0.072 0.000 0.901 538 L HN 0.032 nan 8.230 nan 0.000 0.433 539 R N -0.827 119.689 120.500 0.026 0.000 2.083 539 R HA -0.135 4.227 4.340 0.037 0.000 0.237 539 R C 2.226 178.515 176.300 -0.017 0.000 1.137 539 R CA 1.679 57.763 56.100 -0.027 0.000 0.951 539 R CB -0.678 29.596 30.300 -0.044 0.000 0.851 539 R HN 0.409 nan 8.270 nan 0.000 0.434 540 S N 0.147 115.860 115.700 0.021 0.000 2.368 540 S HA -0.174 4.318 4.470 0.037 0.000 0.225 540 S C 1.329 175.958 174.600 0.048 0.000 1.030 540 S CA 1.152 59.366 58.200 0.023 0.000 0.999 540 S CB -0.313 62.910 63.200 0.038 0.000 0.844 540 S HN 0.468 nan 8.310 nan 0.000 0.459 541 W N 2.391 123.633 121.300 -0.097 0.000 2.353 541 W HA -0.049 4.631 4.660 0.033 0.000 0.319 541 W C 1.731 178.181 176.519 -0.113 0.000 1.207 541 W CA 1.052 58.331 57.345 -0.111 0.000 1.291 541 W CB -0.753 28.621 29.460 -0.144 0.000 1.159 541 W HN 0.167 nan 8.180 nan 0.000 0.478 542 L N 0.388 121.507 121.223 -0.173 0.000 2.043 542 L HA -0.308 4.054 4.340 0.037 0.000 0.212 542 L C 2.758 179.435 176.870 -0.322 0.000 1.075 542 L CA 2.103 56.698 54.840 -0.407 0.000 0.752 542 L CB -1.083 40.822 42.059 -0.257 0.000 0.891 542 L HN 0.203 nan 8.230 nan 0.000 0.432 543 Q N 0.274 119.954 119.800 -0.200 0.000 2.084 543 Q HA -0.248 4.114 4.340 0.037 0.000 0.202 543 Q C 2.318 178.235 176.000 -0.137 0.000 0.978 543 Q CA 1.701 57.416 55.803 -0.147 0.000 0.844 543 Q CB -0.066 28.613 28.738 -0.099 0.000 0.898 543 Q HN 0.577 nan 8.270 nan 0.000 0.426 544 I N 0.071 120.545 120.570 -0.160 0.000 2.439 544 I HA -0.218 3.974 4.170 0.037 0.000 0.251 544 I C 1.592 177.602 176.117 -0.178 0.000 1.139 544 I CA 0.445 61.666 61.300 -0.133 0.000 1.438 544 I CB 0.115 38.057 38.000 -0.096 0.000 1.085 544 I HN 0.281 nan 8.210 nan 0.000 0.427 545 I N 0.779 121.153 120.570 -0.326 0.000 2.286 545 I HA -0.247 3.945 4.170 0.037 0.000 0.245 545 I C 2.409 178.500 176.117 -0.044 0.000 1.104 545 I CA 1.405 62.526 61.300 -0.298 0.000 1.397 545 I CB -1.375 36.284 38.000 -0.567 0.000 1.072 545 I HN 0.360 nan 8.210 nan 0.000 0.417 546 E N 1.455 121.618 120.200 -0.061 0.000 2.077 546 E HA -0.198 4.174 4.350 0.037 0.000 0.193 546 E C 2.255 178.918 176.600 0.105 0.000 0.989 546 E CA 1.618 58.051 56.400 0.055 0.000 0.800 546 E CB -0.031 29.629 29.700 -0.067 0.000 0.746 546 E HN 0.398 nan 8.360 nan 0.000 0.452 547 A N 0.748 123.582 122.820 0.024 0.000 2.076 547 A HA -0.152 4.190 4.320 0.037 0.000 0.220 547 A C 1.747 179.371 177.584 0.066 0.000 1.160 547 A CA 1.360 53.418 52.037 0.036 0.000 0.653 547 A CB -0.393 18.607 19.000 -0.000 0.000 0.801 547 A HN 0.283 nan 8.150 nan 0.000 0.455 548 N N -1.361 117.364 118.700 0.042 0.000 2.322 548 N HA 0.079 4.841 4.740 0.037 0.000 0.194 548 N C -1.013 174.503 175.510 0.011 0.000 1.126 548 N CA 0.174 53.240 53.050 0.027 0.000 0.845 548 N CB 0.111 38.561 38.487 -0.062 0.000 0.976 548 N HN 0.527 nan 8.380 nan 0.000 0.475 549 Y N 0.675 121.015 120.300 0.068 0.000 2.320 549 Y HA 0.178 4.751 4.550 0.037 0.000 0.334 549 Y C 0.607 176.624 175.900 0.195 0.000 1.055 549 Y CA -0.554 57.582 58.100 0.060 0.000 1.143 549 Y CB 0.598 39.051 38.460 -0.012 0.000 1.193 549 Y HN 0.031 nan 8.280 nan 0.000 0.477 550 H N 2.384 121.558 119.070 0.174 0.000 3.015 550 H HA 0.033 4.612 4.556 0.038 0.000 0.268 550 H C 0.851 176.247 175.328 0.113 0.000 1.113 550 H CA -0.324 55.798 56.048 0.124 0.000 1.479 550 H CB 0.878 30.709 29.762 0.115 0.000 1.493 550 H HN 0.793 nan 8.280 nan 0.000 0.486 551 S N 2.242 118.056 115.700 0.191 0.000 2.419 551 S HA -0.200 4.292 4.470 0.037 0.000 0.235 551 S C 2.302 176.961 174.600 0.097 0.000 1.019 551 S CA 1.384 59.653 58.200 0.114 0.000 0.982 551 S CB -0.067 63.176 63.200 0.073 0.000 0.789 551 S HN 0.777 nan 8.310 nan 0.000 0.490 552 S N 1.630 117.395 115.700 0.108 0.000 2.442 552 S HA -0.001 4.491 4.470 0.037 0.000 0.236 552 S C 0.581 175.240 174.600 0.099 0.000 1.007 552 S CA 0.224 58.474 58.200 0.083 0.000 0.965 552 S CB -0.439 62.800 63.200 0.066 0.000 0.773 552 S HN 0.328 nan 8.310 nan 0.000 0.504 553 N N 3.437 122.223 118.700 0.142 0.000 2.497 553 N HA 0.255 5.017 4.740 0.037 0.000 0.268 553 N C -2.008 173.542 175.510 0.067 0.000 1.171 553 N CA -1.735 51.387 53.050 0.120 0.000 0.948 553 N CB 1.015 39.595 38.487 0.155 0.000 1.069 553 N HN 0.113 nan 8.380 nan 0.000 0.460 554 P HA -0.086 nan 4.420 nan 0.000 0.216 554 P C 0.782 178.097 177.300 0.025 0.000 1.153 554 P CA 1.188 64.296 63.100 0.013 0.000 0.844 554 P CB 0.195 31.888 31.700 -0.012 0.000 0.787 555 Y N -1.489 118.719 120.300 -0.153 0.000 2.351 555 Y HA 0.160 4.731 4.550 0.035 0.000 0.291 555 Y C 0.964 176.692 175.900 -0.286 0.000 1.153 555 Y CA 0.651 58.601 58.100 -0.250 0.000 1.193 555 Y CB -0.502 37.639 38.460 -0.532 0.000 1.187 555 Y HN -0.140 nan 8.280 nan 0.000 0.524 556 H N 1.995 121.044 119.070 -0.035 0.000 3.268 556 H HA 0.141 4.721 4.556 0.040 0.000 0.213 556 H C -0.788 174.552 175.328 0.019 0.000 1.858 556 H CA -0.111 55.857 56.048 -0.133 0.000 1.386 556 H CB -1.043 28.430 29.762 -0.483 0.000 1.734 556 H HN 0.395 nan 8.280 nan 0.000 0.612 557 N N -1.779 116.971 118.700 0.084 0.000 2.815 557 N HA 0.089 4.851 4.740 0.037 0.000 0.315 557 N C 1.073 176.544 175.510 -0.064 0.000 1.320 557 N CA -0.434 52.685 53.050 0.116 0.000 0.846 557 N CB 0.614 39.140 38.487 0.064 0.000 1.344 557 N HN 0.051 nan 8.380 nan 0.000 0.593 558 S N -1.849 113.753 115.700 -0.164 0.000 2.469 558 S HA -0.155 4.337 4.470 0.037 0.000 0.238 558 S C 1.107 175.493 174.600 -0.357 0.000 0.998 558 S CA 1.329 59.222 58.200 -0.510 0.000 0.957 558 S CB -1.169 61.849 63.200 -0.303 0.000 0.764 558 S HN 0.626 nan 8.310 nan 0.000 0.514 559 T N 1.000 115.451 114.554 -0.171 0.000 2.857 559 T HA -0.053 4.319 4.350 0.037 0.000 0.266 559 T C 1.585 176.245 174.700 -0.066 0.000 1.048 559 T CA 1.566 63.606 62.100 -0.099 0.000 1.139 559 T CB -0.590 68.265 68.868 -0.023 0.000 0.874 559 T HN 0.802 nan 8.240 nan 0.000 0.455 560 H N 1.467 120.418 119.070 -0.198 0.000 2.321 560 H HA -0.026 4.551 4.556 0.035 0.000 0.300 560 H C 2.477 177.627 175.328 -0.297 0.000 1.087 560 H CA 1.958 57.774 56.048 -0.386 0.000 1.319 560 H CB -0.597 28.802 29.762 -0.605 0.000 1.379 560 H HN 0.256 nan 8.280 nan 0.000 0.501 561 S N -0.376 115.003 115.700 -0.535 0.000 2.368 561 S HA -0.148 4.344 4.470 0.037 0.000 0.225 561 S C 2.442 176.835 174.600 -0.346 0.000 1.030 561 S CA 1.377 59.283 58.200 -0.490 0.000 0.999 561 S CB -0.876 61.876 63.200 -0.747 0.000 0.844 561 S HN 0.648 nan 8.310 nan 0.000 0.459 562 A N 0.987 123.621 122.820 -0.311 0.000 1.933 562 A HA -0.124 4.218 4.320 0.037 0.000 0.218 562 A C 1.919 179.403 177.584 -0.166 0.000 1.175 562 A CA 2.118 54.038 52.037 -0.195 0.000 0.628 562 A CB -1.271 17.636 19.000 -0.155 0.000 0.814 562 A HN 0.714 nan 8.150 nan 0.000 0.444 563 D N -0.538 119.733 120.400 -0.216 0.000 2.097 563 D HA -0.120 4.542 4.640 0.037 0.000 0.195 563 D C 1.745 177.911 176.300 -0.224 0.000 0.989 563 D CA 1.600 55.473 54.000 -0.212 0.000 0.827 563 D CB -0.113 40.522 40.800 -0.275 0.000 0.966 563 D HN 0.140 nan 8.370 nan 0.000 0.456 564 V N 0.464 120.182 119.914 -0.327 0.000 2.427 564 V HA -0.167 3.975 4.120 0.037 0.000 0.248 564 V C 2.463 178.455 176.094 -0.170 0.000 1.051 564 V CA 1.361 63.501 62.300 -0.267 0.000 1.048 564 V CB -0.543 31.066 31.823 -0.357 0.000 0.666 564 V HN 0.299 nan 8.190 nan 0.000 0.456 565 L N -0.037 121.107 121.223 -0.133 0.000 2.046 565 L HA -0.211 4.151 4.340 0.037 0.000 0.208 565 L C 2.498 179.323 176.870 -0.075 0.000 1.077 565 L CA 2.271 57.070 54.840 -0.069 0.000 0.747 565 L CB -1.058 40.985 42.059 -0.026 0.000 0.896 565 L HN 0.496 nan 8.230 nan 0.000 0.432 566 H N -0.415 118.545 119.070 -0.182 0.000 2.353 566 H HA -0.129 4.448 4.556 0.036 0.000 0.300 566 H C 1.879 177.098 175.328 -0.183 0.000 1.090 566 H CA 1.597 57.512 56.048 -0.222 0.000 1.327 566 H CB 0.233 29.794 29.762 -0.336 0.000 1.383 566 H HN 0.482 nan 8.280 nan 0.000 0.508 567 A N 0.157 122.817 122.820 -0.266 0.000 1.930 567 A HA -0.120 4.222 4.320 0.037 0.000 0.217 567 A C 2.621 179.919 177.584 -0.476 0.000 1.175 567 A CA 1.814 53.657 52.037 -0.324 0.000 0.627 567 A CB -0.921 17.998 19.000 -0.134 0.000 0.815 567 A HN 0.522 nan 8.150 nan 0.000 0.443 568 T N 0.333 114.750 114.554 -0.227 0.000 2.708 568 T HA -0.033 4.339 4.350 0.037 0.000 0.266 568 T C 2.236 176.898 174.700 -0.063 0.000 1.037 568 T CA 1.598 63.650 62.100 -0.080 0.000 1.146 568 T CB -0.435 68.389 68.868 -0.072 0.000 0.865 568 T HN 0.590 nan 8.240 nan 0.000 0.435 569 A N 0.451 123.200 122.820 -0.118 0.000 1.902 569 A HA -0.102 4.240 4.320 0.037 0.000 0.217 569 A C 2.091 179.726 177.584 0.085 0.000 1.181 569 A CA 1.514 53.537 52.037 -0.022 0.000 0.623 569 A CB -1.053 17.965 19.000 0.030 0.000 0.818 569 A HN 0.595 nan 8.150 nan 0.000 0.443 570 Y N -0.473 119.717 120.300 -0.183 0.000 2.224 570 Y HA -0.215 4.357 4.550 0.036 0.000 0.289 570 Y C 1.884 177.839 175.900 0.092 0.000 1.146 570 Y CA 1.802 59.842 58.100 -0.100 0.000 1.182 570 Y CB -0.353 38.027 38.460 -0.133 0.000 0.983 570 Y HN 0.355 nan 8.280 nan 0.000 0.524 571 F N -1.013 119.068 119.950 0.219 0.000 2.187 571 F HA -0.157 4.391 4.527 0.035 0.000 0.295 571 F C 2.052 177.897 175.800 0.076 0.000 1.091 571 F CA 0.375 58.482 58.000 0.178 0.000 1.308 571 F CB -0.275 38.962 39.000 0.394 0.000 1.030 571 F HN -0.044 nan 8.300 nan 0.000 0.487 572 L N -0.689 120.699 121.223 0.275 0.000 2.275 572 L HA -0.170 4.192 4.340 0.037 0.000 0.215 572 L C 1.973 178.935 176.870 0.154 0.000 1.119 572 L CA 0.800 55.759 54.840 0.198 0.000 0.790 572 L CB -0.561 41.592 42.059 0.156 0.000 0.919 572 L HN 0.023 nan 8.230 nan 0.000 0.443 573 S N -1.288 114.470 115.700 0.097 0.000 2.603 573 S HA 0.052 4.544 4.470 0.037 0.000 0.220 573 S C 0.670 175.191 174.600 -0.131 0.000 0.967 573 S CA 0.272 58.454 58.200 -0.030 0.000 0.920 573 S CB -0.045 63.107 63.200 -0.081 0.000 0.773 573 S HN 0.161 nan 8.310 nan 0.000 0.529 574 K N 1.946 122.268 120.400 -0.130 0.000 2.174 574 K HA 0.246 4.588 4.320 0.037 0.000 0.275 574 K C 1.003 177.505 176.600 -0.164 0.000 1.015 574 K CA -0.212 55.962 56.287 -0.188 0.000 0.933 574 K CB 0.646 33.015 32.500 -0.217 0.000 1.025 574 K HN 0.201 nan 8.250 nan 0.000 0.463 575 E N 1.480 121.575 120.200 -0.175 0.000 2.055 575 E HA -0.318 4.054 4.350 0.037 0.000 0.209 575 E C 1.779 178.269 176.600 -0.185 0.000 1.036 575 E CA 1.791 58.096 56.400 -0.157 0.000 0.849 575 E CB -0.070 29.538 29.700 -0.154 0.000 0.767 575 E HN 0.361 nan 8.360 nan 0.000 0.461 576 R N 0.848 121.180 120.500 -0.280 0.000 2.140 576 R HA -0.197 4.165 4.340 0.037 0.000 0.250 576 R C 2.089 178.219 176.300 -0.283 0.000 1.150 576 R CA 1.622 57.485 56.100 -0.394 0.000 0.966 576 R CB -0.410 29.444 30.300 -0.742 0.000 0.869 576 R HN 0.206 nan 8.270 nan 0.000 0.445 577 I N 0.538 120.984 120.570 -0.207 0.000 2.333 577 I HA -0.151 4.041 4.170 0.037 0.000 0.246 577 I C 1.837 177.950 176.117 -0.008 0.000 1.106 577 I CA 1.191 62.465 61.300 -0.045 0.000 1.411 577 I CB -1.039 36.980 38.000 0.032 0.000 1.082 577 I HN 0.112 nan 8.210 nan 0.000 0.420 578 K N 1.533 121.912 120.400 -0.035 0.000 2.057 578 K HA -0.178 4.164 4.320 0.037 0.000 0.207 578 K C 1.559 178.147 176.600 -0.021 0.000 1.049 578 K CA 1.312 57.588 56.287 -0.019 0.000 0.931 578 K CB -0.548 31.926 32.500 -0.042 0.000 0.714 578 K HN 0.625 nan 8.250 nan 0.000 0.440 579 E N 0.072 120.245 120.200 -0.044 0.000 2.416 579 E HA 0.017 4.389 4.350 0.037 0.000 0.189 579 E C 0.353 176.947 176.600 -0.010 0.000 1.091 579 E CA 0.567 56.946 56.400 -0.034 0.000 0.889 579 E CB 0.131 29.796 29.700 -0.057 0.000 1.015 579 E HN 0.023 nan 8.360 nan 0.000 0.479 580 T N -0.140 114.423 114.554 0.015 0.000 3.105 580 T HA 0.210 4.582 4.350 0.037 0.000 0.257 580 T C 0.459 175.201 174.700 0.069 0.000 0.949 580 T CA -0.279 61.857 62.100 0.060 0.000 0.959 580 T CB 0.370 69.315 68.868 0.128 0.000 1.205 580 T HN 0.034 nan 8.240 nan 0.000 0.496 581 L N 2.123 123.385 121.223 0.065 0.000 2.360 581 L HA 0.505 4.867 4.340 0.037 0.000 0.271 581 L C -0.376 176.513 176.870 0.032 0.000 1.057 581 L CA -0.896 53.978 54.840 0.057 0.000 0.803 581 L CB 0.873 42.971 42.059 0.066 0.000 1.207 581 L HN 0.113 nan 8.230 nan 0.000 0.445 582 D N 1.618 122.032 120.400 0.024 0.000 2.294 582 D HA 0.209 4.871 4.640 0.037 0.000 0.250 582 D C -1.641 174.651 176.300 -0.014 0.000 1.058 582 D CA -1.545 52.466 54.000 0.017 0.000 0.950 582 D CB 1.718 42.536 40.800 0.030 0.000 1.158 582 D HN 0.199 nan 8.370 nan 0.000 0.453 583 P HA -0.135 nan 4.420 nan 0.000 0.217 583 P C 1.571 178.699 177.300 -0.285 0.000 1.151 583 P CA 0.818 63.849 63.100 -0.116 0.000 0.849 583 P CB 0.320 31.999 31.700 -0.035 0.000 0.787 584 I N -0.992 119.496 120.570 -0.138 0.000 2.493 584 I HA -0.189 4.003 4.170 0.037 0.000 0.254 584 I C 1.196 177.240 176.117 -0.121 0.000 1.160 584 I CA 1.536 62.760 61.300 -0.126 0.000 1.445 584 I CB -0.088 37.984 38.000 0.120 0.000 1.086 584 I HN -0.109 nan 8.210 nan 0.000 0.433 585 D N 0.778 121.130 120.400 -0.081 0.000 2.123 585 D HA -0.168 4.494 4.640 0.037 0.000 0.200 585 D C 1.959 178.198 176.300 -0.101 0.000 0.976 585 D CA 1.106 55.072 54.000 -0.057 0.000 0.831 585 D CB -0.151 40.642 40.800 -0.012 0.000 0.974 585 D HN 0.481 nan 8.370 nan 0.000 0.469 586 E N 0.536 120.653 120.200 -0.138 0.000 2.058 586 E HA -0.124 4.248 4.350 0.037 0.000 0.194 586 E C 2.334 178.748 176.600 -0.311 0.000 0.997 586 E CA 0.719 57.003 56.400 -0.192 0.000 0.801 586 E CB 0.085 29.701 29.700 -0.140 0.000 0.746 586 E HN 0.064 nan 8.360 nan 0.000 0.450 587 V N 1.501 121.192 119.914 -0.372 0.000 2.287 587 V HA -0.303 3.839 4.120 0.037 0.000 0.248 587 V C 2.379 178.340 176.094 -0.221 0.000 1.053 587 V CA 1.908 63.966 62.300 -0.402 0.000 1.027 587 V CB -0.845 30.675 31.823 -0.503 0.000 0.646 587 V HN 0.326 nan 8.190 nan 0.000 0.447 588 A N 0.085 122.826 122.820 -0.131 0.000 1.883 588 A HA -0.172 4.170 4.320 0.037 0.000 0.217 588 A C 2.442 180.004 177.584 -0.035 0.000 1.186 588 A CA 2.389 54.404 52.037 -0.037 0.000 0.624 588 A CB -0.906 18.081 19.000 -0.022 0.000 0.822 588 A HN 0.595 nan 8.150 nan 0.000 0.444 589 A N -0.454 122.317 122.820 -0.082 0.000 1.902 589 A HA -0.036 4.306 4.320 0.037 0.000 0.217 589 A C 2.181 179.712 177.584 -0.088 0.000 1.181 589 A CA 1.538 53.531 52.037 -0.075 0.000 0.623 589 A CB -0.610 18.342 19.000 -0.080 0.000 0.818 589 A HN 0.475 nan 8.150 nan 0.000 0.443 590 L N -0.749 120.361 121.223 -0.188 0.000 2.141 590 L HA -0.115 4.247 4.340 0.037 0.000 0.209 590 L C 2.389 179.311 176.870 0.087 0.000 1.094 590 L CA 0.975 55.708 54.840 -0.179 0.000 0.763 590 L CB -0.361 41.378 42.059 -0.534 0.000 0.908 590 L HN 0.377 nan 8.230 nan 0.000 0.437 591 I N -0.578 120.050 120.570 0.097 0.000 2.406 591 I HA -0.184 4.008 4.170 0.037 0.000 0.249 591 I C 2.746 179.038 176.117 0.292 0.000 1.122 591 I CA 0.838 62.342 61.300 0.340 0.000 1.431 591 I CB -0.325 37.832 38.000 0.263 0.000 1.087 591 I HN 0.163 nan 8.210 nan 0.000 0.424 592 A N 0.978 123.899 122.820 0.169 0.000 1.877 592 A HA -0.183 4.159 4.320 0.037 0.000 0.216 592 A C 2.562 180.246 177.584 0.167 0.000 1.186 592 A CA 1.882 54.012 52.037 0.155 0.000 0.620 592 A CB -0.865 18.184 19.000 0.082 0.000 0.822 592 A HN 0.407 nan 8.150 nan 0.000 0.443 593 A N -0.886 121.990 122.820 0.094 0.000 1.883 593 A HA -0.147 4.195 4.320 0.037 0.000 0.217 593 A C 2.320 180.035 177.584 0.218 0.000 1.186 593 A CA 2.502 54.572 52.037 0.055 0.000 0.624 593 A CB -1.460 17.526 19.000 -0.024 0.000 0.822 593 A HN 0.447 nan 8.150 nan 0.000 0.444 594 T N 0.473 115.144 114.554 0.196 0.000 2.720 594 T HA -0.142 4.230 4.350 0.037 0.000 0.268 594 T C 1.744 176.545 174.700 0.168 0.000 1.037 594 T CA 1.804 63.989 62.100 0.142 0.000 1.144 594 T CB -0.497 68.481 68.868 0.184 0.000 0.864 594 T HN 0.752 nan 8.240 nan 0.000 0.444 595 I N -0.114 120.579 120.570 0.206 0.000 3.941 595 I HA 0.151 4.343 4.170 0.037 0.000 0.321 595 I C 2.346 178.514 176.117 0.085 0.000 1.284 595 I CA 0.156 61.536 61.300 0.133 0.000 1.226 595 I CB -0.610 37.455 38.000 0.109 0.000 1.045 595 I HN 0.246 nan 8.210 nan 0.000 0.420 596 H N 1.046 120.159 119.070 0.072 0.000 2.501 596 H HA -0.222 4.354 4.556 0.033 0.000 0.296 596 H C 0.191 175.397 175.328 -0.203 0.000 1.115 596 H CA 1.936 57.997 56.048 0.021 0.000 1.242 596 H CB -0.442 29.346 29.762 0.044 0.000 1.363 596 H HN 0.430 nan 8.280 nan 0.000 0.537 597 D N 0.728 120.635 120.400 -0.822 0.000 2.540 597 D HA 0.123 4.785 4.640 0.037 0.000 0.229 597 D C -0.056 175.720 176.300 -0.873 0.000 1.250 597 D CA -0.304 53.046 54.000 -1.083 0.000 0.817 597 D CB 0.724 41.251 40.800 -0.455 0.000 1.060 597 D HN 0.120 nan 8.370 nan 0.000 0.508 598 V N 1.611 121.022 119.914 -0.837 0.000 2.644 598 V HA -0.095 4.047 4.120 0.037 0.000 0.305 598 V C 0.750 176.582 176.094 -0.438 0.000 1.053 598 V CA 1.134 62.795 62.300 -1.066 0.000 1.186 598 V CB 0.498 31.936 31.823 -0.641 0.000 0.895 598 V HN 0.409 nan 8.190 nan 0.000 0.490 599 D N 3.084 123.202 120.400 -0.471 0.000 3.041 599 D HA -0.222 4.440 4.640 0.037 0.000 0.220 599 D C 0.225 176.407 176.300 -0.196 0.000 1.157 599 D CA 1.329 55.204 54.000 -0.207 0.000 0.876 599 D CB -1.415 39.429 40.800 0.075 0.000 1.107 599 D HN 0.914 nan 8.370 nan 0.000 0.422 600 H N 0.081 118.990 119.070 -0.268 0.000 2.928 600 H HA 0.134 4.714 4.556 0.039 0.000 0.338 600 H C -1.650 173.495 175.328 -0.306 0.000 1.047 600 H CA -0.093 55.893 56.048 -0.105 0.000 1.435 600 H CB 1.233 30.913 29.762 -0.138 0.000 1.428 600 H HN 0.133 nan 8.280 nan 0.000 0.590 601 P HA 0.119 nan 4.420 nan 0.000 0.262 601 P C 0.529 177.964 177.300 0.225 0.000 1.304 601 P CA 0.847 64.019 63.100 0.120 0.000 0.859 601 P CB 0.330 32.070 31.700 0.068 0.000 1.310 602 G N 0.439 109.504 108.800 0.443 0.000 2.153 602 G HA2 -0.217 3.765 3.960 0.037 0.000 0.252 602 G HA3 -0.217 3.765 3.960 0.037 0.000 0.252 602 G C 0.068 175.059 174.900 0.151 0.000 0.994 602 G CA -0.213 45.045 45.100 0.264 0.000 0.698 602 G HN 0.318 nan 8.290 nan 0.000 0.521 603 R N -0.131 120.451 120.500 0.136 0.000 2.795 603 R HA 0.663 5.025 4.340 0.037 0.000 0.275 603 R C 0.658 177.002 176.300 0.073 0.000 0.981 603 R CA 0.077 56.138 56.100 -0.064 0.000 0.917 603 R CB 1.023 31.114 30.300 -0.349 0.000 1.202 603 R HN 0.436 nan 8.270 nan 0.000 0.469 604 T N -1.216 113.392 114.554 0.091 0.000 2.816 604 T HA 0.154 4.526 4.350 0.037 0.000 0.282 604 T C 1.164 175.931 174.700 0.111 0.000 0.993 604 T CA -0.587 61.579 62.100 0.110 0.000 0.994 604 T CB 0.787 69.706 68.868 0.086 0.000 1.025 604 T HN 0.299 nan 8.240 nan 0.000 0.529 605 N N 0.927 119.669 118.700 0.070 0.000 2.120 605 N HA -0.130 4.632 4.740 0.037 0.000 0.188 605 N C 2.277 177.837 175.510 0.084 0.000 1.024 605 N CA 1.695 54.778 53.050 0.055 0.000 0.852 605 N CB -0.741 37.768 38.487 0.036 0.000 1.003 605 N HN 0.845 nan 8.380 nan 0.000 0.424 606 S N 0.089 115.846 115.700 0.095 0.000 2.419 606 S HA -0.119 4.373 4.470 0.037 0.000 0.233 606 S C 1.937 176.597 174.600 0.101 0.000 1.016 606 S CA 0.471 58.720 58.200 0.082 0.000 0.974 606 S CB -0.710 62.534 63.200 0.074 0.000 0.786 606 S HN 0.363 nan 8.310 nan 0.000 0.492 607 F N 2.572 122.529 119.950 0.011 0.000 2.084 607 F HA 0.133 4.680 4.527 0.033 0.000 0.296 607 F C 1.951 177.757 175.800 0.010 0.000 1.111 607 F CA 1.159 59.169 58.000 0.016 0.000 1.224 607 F CB -0.423 38.595 39.000 0.029 0.000 0.991 607 F HN 0.109 nan 8.300 nan 0.000 0.471 608 L N -0.439 120.924 121.223 0.233 0.000 2.042 608 L HA -0.321 4.041 4.340 0.037 0.000 0.210 608 L C 2.642 179.494 176.870 -0.030 0.000 1.076 608 L CA 1.423 56.322 54.840 0.098 0.000 0.749 608 L CB -1.245 40.877 42.059 0.106 0.000 0.893 608 L HN 0.331 nan 8.230 nan 0.000 0.432 609 C N -0.176 119.116 119.300 -0.014 0.000 2.432 609 C HA -0.123 4.359 4.460 0.037 0.000 0.277 609 C C 2.639 177.584 174.990 -0.075 0.000 1.249 609 C CA 0.665 59.667 59.018 -0.027 0.000 1.725 609 C CB -1.139 26.601 27.740 -0.001 0.000 2.028 609 C HN 0.576 nan 8.230 nan 0.000 0.477 610 N N 1.338 119.968 118.700 -0.116 0.000 2.205 610 N HA -0.089 4.673 4.740 0.037 0.000 0.186 610 N C 1.605 176.992 175.510 -0.205 0.000 1.015 610 N CA 1.625 54.584 53.050 -0.152 0.000 0.862 610 N CB -0.390 37.993 38.487 -0.174 0.000 0.986 610 N HN 0.594 nan 8.380 nan 0.000 0.429 611 A N -0.123 122.521 122.820 -0.294 0.000 2.178 611 A HA 0.369 4.711 4.320 0.037 0.000 0.211 611 A C 1.449 178.952 177.584 -0.135 0.000 1.157 611 A CA 0.787 52.663 52.037 -0.269 0.000 0.780 611 A CB -0.289 18.473 19.000 -0.398 0.000 0.828 611 A HN 0.286 nan 8.150 nan 0.000 0.476 612 G N 0.145 108.885 108.800 -0.099 0.000 2.198 612 G HA2 -0.226 3.756 3.960 0.037 0.000 0.257 612 G HA3 -0.226 3.756 3.960 0.037 0.000 0.257 612 G C 0.395 175.269 174.900 -0.043 0.000 1.042 612 G CA 0.769 45.834 45.100 -0.058 0.000 0.791 612 G HN 1.361 nan 8.290 nan 0.000 0.502 613 S N -0.820 114.856 115.700 -0.040 0.000 2.558 613 S HA 0.162 4.654 4.470 0.037 0.000 0.287 613 S C 1.671 176.260 174.600 -0.019 0.000 1.321 613 S CA 0.981 59.173 58.200 -0.013 0.000 1.048 613 S CB 0.571 63.782 63.200 0.018 0.000 0.844 613 S HN 0.484 nan 8.310 nan 0.000 0.512 614 E N 2.393 122.579 120.200 -0.022 0.000 2.097 614 E HA -0.184 4.188 4.350 0.037 0.000 0.196 614 E C 1.823 178.390 176.600 -0.055 0.000 1.000 614 E CA 1.655 58.031 56.400 -0.039 0.000 0.804 614 E CB -0.254 29.424 29.700 -0.037 0.000 0.740 614 E HN 0.683 nan 8.360 nan 0.000 0.454 615 L N 0.190 121.383 121.223 -0.050 0.000 2.093 615 L HA -0.132 4.230 4.340 0.037 0.000 0.208 615 L C 2.526 179.436 176.870 0.067 0.000 1.085 615 L CA 0.784 55.614 54.840 -0.016 0.000 0.755 615 L CB -0.358 41.656 42.059 -0.075 0.000 0.904 615 L HN 0.148 nan 8.230 nan 0.000 0.435 616 A N 0.162 123.002 122.820 0.032 0.000 1.930 616 A HA -0.130 4.212 4.320 0.037 0.000 0.217 616 A C 2.181 179.780 177.584 0.025 0.000 1.175 616 A CA 1.261 53.325 52.037 0.046 0.000 0.627 616 A CB -0.492 18.517 19.000 0.015 0.000 0.815 616 A HN 0.348 nan 8.150 nan 0.000 0.443 617 I N -0.958 119.603 120.570 -0.015 0.000 2.353 617 I HA -0.169 4.023 4.170 0.037 0.000 0.248 617 I C 2.353 178.426 176.117 -0.073 0.000 1.119 617 I CA 0.812 62.091 61.300 -0.035 0.000 1.417 617 I CB -0.181 37.795 38.000 -0.041 0.000 1.078 617 I HN 0.355 nan 8.210 nan 0.000 0.421 618 L N 0.127 121.268 121.223 -0.137 0.000 2.083 618 L HA -0.185 4.176 4.340 0.037 0.000 0.209 618 L C 1.482 178.097 176.870 -0.426 0.000 1.083 618 L CA 2.045 56.696 54.840 -0.315 0.000 0.752 618 L CB -0.519 41.262 42.059 -0.463 0.000 0.899 618 L HN 0.191 nan 8.230 nan 0.000 0.433 619 Y N 0.199 120.491 120.300 -0.012 0.000 2.607 619 Y HA 0.284 4.851 4.550 0.028 0.000 0.266 619 Y C 0.740 176.638 175.900 -0.003 0.000 1.178 619 Y CA -0.859 57.239 58.100 -0.004 0.000 1.226 619 Y CB -0.588 37.868 38.460 -0.006 0.000 1.144 619 Y HN 0.205 nan 8.280 nan 0.000 0.528 620 N N 1.300 120.047 118.700 0.079 0.000 2.716 620 N HA -0.247 4.515 4.740 0.037 0.000 0.250 620 N C -0.738 174.810 175.510 0.063 0.000 1.033 620 N CA 1.413 54.495 53.050 0.053 0.000 0.727 620 N CB -1.043 37.472 38.487 0.047 0.000 0.950 620 N HN 0.497 nan 8.380 nan 0.000 0.541 621 D N -2.439 118.002 120.400 0.069 0.000 2.983 621 D HA -0.157 4.505 4.640 0.037 0.000 0.225 621 D C -0.463 175.871 176.300 0.058 0.000 1.174 621 D CA 1.600 55.633 54.000 0.055 0.000 0.831 621 D CB -1.613 39.206 40.800 0.032 0.000 1.104 621 D HN 0.448 nan 8.370 nan 0.000 0.421 622 T N -0.424 114.177 114.554 0.078 0.000 2.791 622 T HA 0.598 4.970 4.350 0.037 0.000 0.288 622 T C 0.708 175.425 174.700 0.028 0.000 0.999 622 T CA -0.013 62.122 62.100 0.058 0.000 0.952 622 T CB 1.849 70.756 68.868 0.064 0.000 0.938 622 T HN 0.386 nan 8.240 nan 0.000 0.444 623 A N 3.237 126.063 122.820 0.011 0.000 2.665 623 A HA -0.179 4.163 4.320 0.037 0.000 0.301 623 A C 1.704 179.217 177.584 -0.118 0.000 1.509 623 A CA 0.846 52.867 52.037 -0.027 0.000 0.789 623 A CB -2.405 16.584 19.000 -0.019 0.000 1.024 623 A HN 0.797 nan 8.150 nan 0.000 0.460 624 V N -0.378 119.488 119.914 -0.080 0.000 2.220 624 V HA -0.370 3.772 4.120 0.037 0.000 0.250 624 V C 2.522 178.454 176.094 -0.269 0.000 1.056 624 V CA 2.596 64.825 62.300 -0.118 0.000 1.016 624 V CB -0.671 31.150 31.823 -0.004 0.000 0.639 624 V HN 0.759 nan 8.190 nan 0.000 0.446 625 L N -0.735 120.338 121.223 -0.249 0.000 2.056 625 L HA -0.166 4.196 4.340 0.037 0.000 0.207 625 L C 2.664 179.125 176.870 -0.682 0.000 1.078 625 L CA 1.482 56.045 54.840 -0.462 0.000 0.749 625 L CB -0.610 41.209 42.059 -0.400 0.000 0.901 625 L HN 0.349 nan 8.230 nan 0.000 0.433 626 E N -0.031 120.004 120.200 -0.275 0.000 2.077 626 E HA -0.164 4.208 4.350 0.037 0.000 0.193 626 E C 2.329 178.827 176.600 -0.169 0.000 0.989 626 E CA 1.423 57.786 56.400 -0.063 0.000 0.800 626 E CB -0.243 29.485 29.700 0.048 0.000 0.746 626 E HN 0.252 nan 8.360 nan 0.000 0.452 627 S N -0.173 115.323 115.700 -0.340 0.000 2.368 627 S HA -0.208 4.284 4.470 0.037 0.000 0.225 627 S C 1.852 176.188 174.600 -0.440 0.000 1.030 627 S CA 1.530 59.451 58.200 -0.465 0.000 0.999 627 S CB -0.416 62.211 63.200 -0.954 0.000 0.844 627 S HN 0.403 nan 8.310 nan 0.000 0.459 628 H N 1.493 120.170 119.070 -0.654 0.000 2.353 628 H HA -0.089 4.485 4.556 0.031 0.000 0.300 628 H C 2.072 177.309 175.328 -0.151 0.000 1.090 628 H CA 2.030 57.900 56.048 -0.296 0.000 1.327 628 H CB -0.343 29.260 29.762 -0.265 0.000 1.383 628 H HN 0.424 nan 8.280 nan 0.000 0.508 629 H N -0.267 118.692 119.070 -0.184 0.000 2.319 629 H HA -0.055 4.524 4.556 0.039 0.000 0.299 629 H C 2.386 177.652 175.328 -0.103 0.000 1.092 629 H CA 1.421 57.343 56.048 -0.210 0.000 1.302 629 H CB -0.958 28.742 29.762 -0.104 0.000 1.373 629 H HN 0.550 nan 8.280 nan 0.000 0.497 630 A N 1.364 124.257 122.820 0.122 0.000 1.858 630 A HA -0.096 4.246 4.320 0.037 0.000 0.216 630 A C 2.747 180.508 177.584 0.294 0.000 1.190 630 A CA 2.100 54.270 52.037 0.223 0.000 0.617 630 A CB -0.995 18.134 19.000 0.214 0.000 0.827 630 A HN 0.451 nan 8.150 nan 0.000 0.443 631 A N -0.488 122.440 122.820 0.179 0.000 1.858 631 A HA -0.071 4.271 4.320 0.037 0.000 0.216 631 A C 2.173 179.868 177.584 0.185 0.000 1.190 631 A CA 1.831 54.002 52.037 0.223 0.000 0.617 631 A CB -0.789 18.357 19.000 0.243 0.000 0.827 631 A HN 0.783 nan 8.150 nan 0.000 0.443 632 L N -0.180 121.048 121.223 0.007 0.000 2.042 632 L HA -0.109 4.253 4.340 0.037 0.000 0.210 632 L C 2.661 179.548 176.870 0.028 0.000 1.076 632 L CA 2.253 57.068 54.840 -0.041 0.000 0.749 632 L CB -0.758 41.116 42.059 -0.309 0.000 0.893 632 L HN 0.369 nan 8.230 nan 0.000 0.432 633 A N -0.921 121.913 122.820 0.024 0.000 1.883 633 A HA -0.236 4.106 4.320 0.037 0.000 0.217 633 A C 2.146 179.774 177.584 0.073 0.000 1.186 633 A CA 2.144 54.190 52.037 0.015 0.000 0.624 633 A CB -1.161 17.830 19.000 -0.014 0.000 0.822 633 A HN 0.487 nan 8.150 nan 0.000 0.444 634 F N 0.035 120.114 119.950 0.214 0.000 2.259 634 F HA -0.142 4.406 4.527 0.037 0.000 0.298 634 F C 2.773 178.702 175.800 0.215 0.000 1.088 634 F CA 1.666 59.827 58.000 0.268 0.000 1.358 634 F CB -0.265 38.870 39.000 0.225 0.000 1.040 634 F HN 0.292 nan 8.300 nan 0.000 0.505 635 Q N 0.145 120.130 119.800 0.308 0.000 2.084 635 Q HA -0.183 4.179 4.340 0.037 0.000 0.202 635 Q C 2.270 178.371 176.000 0.168 0.000 0.978 635 Q CA 1.479 57.409 55.803 0.211 0.000 0.844 635 Q CB -0.389 28.444 28.738 0.157 0.000 0.898 635 Q HN 0.456 nan 8.270 nan 0.000 0.426 636 L N -0.033 121.273 121.223 0.138 0.000 2.093 636 L HA -0.143 4.219 4.340 0.037 0.000 0.208 636 L C 2.331 179.291 176.870 0.150 0.000 1.085 636 L CA 1.072 55.973 54.840 0.102 0.000 0.755 636 L CB -0.487 41.594 42.059 0.036 0.000 0.904 636 L HN 0.245 nan 8.230 nan 0.000 0.435 637 T N -1.510 113.178 114.554 0.223 0.000 2.770 637 T HA -0.125 4.247 4.350 0.037 0.000 0.263 637 T C 1.741 176.559 174.700 0.197 0.000 1.039 637 T CA 1.840 64.103 62.100 0.272 0.000 1.142 637 T CB -0.261 68.791 68.868 0.306 0.000 0.868 637 T HN 0.471 nan 8.240 nan 0.000 0.435 638 T N -0.716 113.981 114.554 0.239 0.000 3.122 638 T HA 0.314 4.686 4.350 0.037 0.000 0.250 638 T C 1.883 176.664 174.700 0.136 0.000 1.067 638 T CA 0.407 62.620 62.100 0.189 0.000 0.966 638 T CB 0.046 69.058 68.868 0.241 0.000 1.002 638 T HN 0.318 nan 8.240 nan 0.000 0.542 639 G N 0.450 109.328 108.800 0.130 0.000 2.777 639 G HA2 0.150 4.132 3.960 0.037 0.000 0.211 639 G HA3 0.150 4.132 3.960 0.037 0.000 0.211 639 G C -0.027 174.917 174.900 0.074 0.000 1.149 639 G CA -0.044 45.115 45.100 0.098 0.000 0.785 639 G HN 0.529 nan 8.290 nan 0.000 0.536 640 D N -0.390 120.054 120.400 0.074 0.000 2.602 640 D HA 0.171 4.833 4.640 0.037 0.000 0.245 640 D C 0.374 176.703 176.300 0.049 0.000 1.325 640 D CA -0.627 53.406 54.000 0.055 0.000 0.952 640 D CB 1.273 42.104 40.800 0.052 0.000 1.317 640 D HN -0.141 nan 8.370 nan 0.000 0.577 641 D N 2.756 123.177 120.400 0.036 0.000 2.191 641 D HA -0.238 4.424 4.640 0.037 0.000 0.195 641 D C 1.389 177.700 176.300 0.019 0.000 1.003 641 D CA 1.236 55.250 54.000 0.024 0.000 0.867 641 D CB 0.250 41.060 40.800 0.018 0.000 0.926 641 D HN 0.626 nan 8.370 nan 0.000 0.450 642 K N -0.192 120.222 120.400 0.024 0.000 2.487 642 K HA 0.114 4.456 4.320 0.037 0.000 0.192 642 K C 1.438 178.059 176.600 0.035 0.000 1.027 642 K CA 0.254 56.554 56.287 0.022 0.000 1.054 642 K CB 0.228 32.740 32.500 0.020 0.000 0.824 642 K HN 0.104 nan 8.250 nan 0.000 0.510 643 C N 0.588 119.919 119.300 0.052 0.000 3.097 643 C HA 0.156 4.638 4.460 0.037 0.000 0.335 643 C C 0.668 175.700 174.990 0.070 0.000 1.283 643 C CA -0.562 58.519 59.018 0.105 0.000 1.778 643 C CB -0.693 27.126 27.740 0.131 0.000 2.365 643 C HN 0.544 nan 8.230 nan 0.000 0.627 644 N N 2.676 121.377 118.700 0.003 0.000 2.406 644 N HA 0.078 4.840 4.740 0.037 0.000 0.269 644 N C 0.899 176.269 175.510 -0.232 0.000 1.210 644 N CA -0.108 52.889 53.050 -0.089 0.000 0.966 644 N CB -0.016 38.468 38.487 -0.006 0.000 1.293 644 N HN 0.651 nan 8.380 nan 0.000 0.491 645 I N -0.790 119.445 120.570 -0.559 0.000 3.176 645 I HA 0.032 4.224 4.170 0.037 0.000 0.275 645 I C 0.135 175.966 176.117 -0.477 0.000 1.298 645 I CA 0.653 61.595 61.300 -0.597 0.000 1.445 645 I CB -0.310 37.114 38.000 -0.960 0.000 1.075 645 I HN 0.116 nan 8.210 nan 0.000 0.482 646 F N 1.272 121.143 119.950 -0.132 0.000 2.714 646 F HA 0.250 4.799 4.527 0.038 0.000 0.294 646 F C 2.276 177.986 175.800 -0.150 0.000 1.120 646 F CA -0.316 57.618 58.000 -0.110 0.000 1.398 646 F CB -0.571 38.337 39.000 -0.153 0.000 1.120 646 F HN -0.031 nan 8.300 nan 0.000 0.589 647 K N 0.923 121.328 120.400 0.008 0.000 2.117 647 K HA -0.261 4.081 4.320 0.037 0.000 0.215 647 K C 0.577 177.174 176.600 -0.006 0.000 1.053 647 K CA 2.127 58.404 56.287 -0.018 0.000 0.935 647 K CB -0.202 32.286 32.500 -0.019 0.000 0.719 647 K HN 0.178 nan 8.250 nan 0.000 0.460 648 N N 0.481 119.196 118.700 0.024 0.000 2.378 648 N HA 0.102 4.863 4.740 0.037 0.000 0.243 648 N C -0.420 175.132 175.510 0.071 0.000 1.137 648 N CA 0.320 53.392 53.050 0.037 0.000 0.862 648 N CB 0.375 38.892 38.487 0.050 0.000 1.116 648 N HN 0.263 nan 8.380 nan 0.000 0.499 649 M N 0.196 119.834 119.600 0.064 0.000 2.598 649 M HA 0.254 4.756 4.480 0.037 0.000 0.317 649 M C 0.149 176.487 176.300 0.063 0.000 1.201 649 M CA -0.557 54.795 55.300 0.087 0.000 0.971 649 M CB 1.875 34.566 32.600 0.151 0.000 1.657 649 M HN -0.089 nan 8.290 nan 0.000 0.470 650 E N 1.163 121.402 120.200 0.064 0.000 2.259 650 E HA 0.200 4.572 4.350 0.037 0.000 0.281 650 E C 0.368 177.021 176.600 0.089 0.000 1.027 650 E CA -0.289 56.143 56.400 0.053 0.000 0.838 650 E CB 1.252 30.971 29.700 0.032 0.000 1.066 650 E HN 0.566 nan 8.360 nan 0.000 0.401 651 R N 2.204 122.755 120.500 0.085 0.000 2.224 651 R HA -0.299 4.063 4.340 0.037 0.000 0.251 651 R C 1.661 178.023 176.300 0.103 0.000 1.123 651 R CA 2.210 58.380 56.100 0.117 0.000 0.944 651 R CB -0.341 30.002 30.300 0.072 0.000 0.910 651 R HN 0.575 nan 8.270 nan 0.000 0.440 652 N N 0.476 119.209 118.700 0.056 0.000 2.043 652 N HA -0.170 4.592 4.740 0.037 0.000 0.193 652 N C 1.373 176.900 175.510 0.028 0.000 1.037 652 N CA 1.631 54.698 53.050 0.029 0.000 0.851 652 N CB -0.598 37.901 38.487 0.020 0.000 1.027 652 N HN 0.321 nan 8.380 nan 0.000 0.422 653 D N 0.269 120.698 120.400 0.049 0.000 2.092 653 D HA -0.188 4.474 4.640 0.037 0.000 0.193 653 D C 1.931 178.275 176.300 0.073 0.000 0.994 653 D CA 0.975 55.008 54.000 0.056 0.000 0.828 653 D CB -0.520 40.304 40.800 0.039 0.000 0.963 653 D HN 0.315 nan 8.370 nan 0.000 0.450 654 Y N 2.052 122.341 120.300 -0.018 0.000 2.145 654 Y HA -0.204 4.370 4.550 0.040 0.000 0.286 654 Y C 2.500 178.340 175.900 -0.101 0.000 1.145 654 Y CA 1.800 59.860 58.100 -0.067 0.000 1.148 654 Y CB -0.352 38.075 38.460 -0.055 0.000 0.981 654 Y HN -0.197 nan 8.280 nan 0.000 0.507 655 R N -0.559 119.777 120.500 -0.273 0.000 2.091 655 R HA -0.158 4.204 4.340 0.037 0.000 0.238 655 R C 2.006 178.135 176.300 -0.285 0.000 1.136 655 R CA 2.222 58.112 56.100 -0.349 0.000 0.959 655 R CB -0.533 29.690 30.300 -0.128 0.000 0.856 655 R HN 0.368 nan 8.270 nan 0.000 0.437 656 T N 1.325 115.785 114.554 -0.157 0.000 2.777 656 T HA -0.110 4.262 4.350 0.037 0.000 0.266 656 T C 1.579 176.214 174.700 -0.109 0.000 1.040 656 T CA 1.116 63.157 62.100 -0.099 0.000 1.141 656 T CB -0.180 68.670 68.868 -0.030 0.000 0.868 656 T HN 0.152 nan 8.240 nan 0.000 0.444 657 L N 1.653 122.806 121.223 -0.117 0.000 2.056 657 L HA 0.075 4.437 4.340 0.037 0.000 0.207 657 L C 2.492 179.269 176.870 -0.154 0.000 1.078 657 L CA 1.729 56.520 54.840 -0.081 0.000 0.749 657 L CB -0.636 41.424 42.059 0.001 0.000 0.901 657 L HN 0.075 nan 8.230 nan 0.000 0.433 658 R N -0.706 119.566 120.500 -0.380 0.000 2.083 658 R HA -0.259 4.103 4.340 0.037 0.000 0.237 658 R C 2.404 178.575 176.300 -0.216 0.000 1.137 658 R CA 2.126 58.000 56.100 -0.378 0.000 0.951 658 R CB -0.447 29.320 30.300 -0.887 0.000 0.851 658 R HN 0.642 nan 8.270 nan 0.000 0.434 659 Q N -0.584 119.084 119.800 -0.221 0.000 2.124 659 Q HA -0.101 4.261 4.340 0.037 0.000 0.202 659 Q C 1.897 177.861 176.000 -0.060 0.000 0.977 659 Q CA 1.758 57.481 55.803 -0.135 0.000 0.850 659 Q CB -0.261 28.406 28.738 -0.119 0.000 0.901 659 Q HN 0.539 nan 8.270 nan 0.000 0.429 660 G N 0.998 109.769 108.800 -0.048 0.000 2.418 660 G HA2 -0.228 3.754 3.960 0.037 0.000 0.217 660 G HA3 -0.228 3.754 3.960 0.037 0.000 0.217 660 G C 1.383 176.294 174.900 0.019 0.000 1.158 660 G CA 0.905 45.996 45.100 -0.015 0.000 0.771 660 G HN 0.367 nan 8.290 nan 0.000 0.545 661 I N 0.509 121.115 120.570 0.061 0.000 2.179 661 I HA -0.133 4.059 4.170 0.037 0.000 0.242 661 I C 2.679 178.888 176.117 0.154 0.000 1.088 661 I CA 0.839 62.222 61.300 0.137 0.000 1.357 661 I CB -0.220 37.934 38.000 0.256 0.000 1.051 661 I HN 0.136 nan 8.210 nan 0.000 0.409 662 I N 0.739 121.396 120.570 0.146 0.000 2.208 662 I HA -0.340 3.852 4.170 0.037 0.000 0.245 662 I C 2.219 178.375 176.117 0.065 0.000 1.097 662 I CA 1.818 63.189 61.300 0.117 0.000 1.363 662 I CB -0.462 37.553 38.000 0.024 0.000 1.051 662 I HN 0.296 nan 8.210 nan 0.000 0.413 663 D N 0.795 121.212 120.400 0.029 0.000 2.104 663 D HA -0.220 4.442 4.640 0.037 0.000 0.194 663 D C 2.333 178.628 176.300 -0.008 0.000 0.994 663 D CA 1.587 55.591 54.000 0.007 0.000 0.830 663 D CB 0.037 40.831 40.800 -0.010 0.000 0.959 663 D HN 0.182 nan 8.370 nan 0.000 0.452 664 M N -0.580 119.019 119.600 -0.002 0.000 2.132 664 M HA -0.124 4.378 4.480 0.037 0.000 0.263 664 M C 2.207 178.514 176.300 0.011 0.000 1.065 664 M CA 0.764 56.047 55.300 -0.027 0.000 1.122 664 M CB -0.017 32.572 32.600 -0.018 0.000 1.365 664 M HN 0.009 nan 8.290 nan 0.000 0.411 665 V N 0.722 120.682 119.914 0.077 0.000 2.343 665 V HA -0.256 3.886 4.120 0.037 0.000 0.247 665 V C 2.258 178.421 176.094 0.115 0.000 1.051 665 V CA 1.608 63.988 62.300 0.133 0.000 1.036 665 V CB -0.645 31.285 31.823 0.179 0.000 0.654 665 V HN 0.471 nan 8.190 nan 0.000 0.451 666 L N 0.129 121.400 121.223 0.080 0.000 2.141 666 L HA -0.104 4.258 4.340 0.037 0.000 0.209 666 L C 2.571 179.491 176.870 0.083 0.000 1.094 666 L CA 1.301 56.186 54.840 0.075 0.000 0.763 666 L CB -0.672 41.422 42.059 0.059 0.000 0.908 666 L HN 0.375 nan 8.230 nan 0.000 0.437 667 A N -0.189 122.640 122.820 0.015 0.000 2.172 667 A HA -0.142 4.200 4.320 0.037 0.000 0.216 667 A C 2.219 179.798 177.584 -0.009 0.000 1.154 667 A CA 1.633 53.615 52.037 -0.092 0.000 0.701 667 A CB -0.731 18.043 19.000 -0.375 0.000 0.789 667 A HN 0.524 nan 8.150 nan 0.000 0.465 668 T N -1.994 112.594 114.554 0.057 0.000 3.113 668 T HA 0.040 4.412 4.350 0.037 0.000 0.256 668 T C 0.630 175.421 174.700 0.152 0.000 1.131 668 T CA 0.433 62.595 62.100 0.103 0.000 1.074 668 T CB -0.385 68.582 68.868 0.166 0.000 0.944 668 T HN 0.600 nan 8.240 nan 0.000 0.516 669 E N 1.030 121.322 120.200 0.154 0.000 2.351 669 E HA 0.040 4.412 4.350 0.037 0.000 0.266 669 E C 0.984 177.685 176.600 0.169 0.000 1.031 669 E CA -0.456 56.034 56.400 0.150 0.000 0.911 669 E CB 0.424 30.199 29.700 0.125 0.000 0.986 669 E HN 0.075 nan 8.360 nan 0.000 0.446 670 M N 3.071 122.763 119.600 0.153 0.000 2.279 670 M HA -0.121 4.381 4.480 0.037 0.000 0.264 670 M C 2.117 178.558 176.300 0.235 0.000 1.062 670 M CA 1.616 57.017 55.300 0.168 0.000 1.099 670 M CB -1.446 31.200 32.600 0.075 0.000 1.394 670 M HN 0.684 nan 8.290 nan 0.000 0.426 671 T N -1.894 112.778 114.554 0.197 0.000 2.897 671 T HA -0.140 4.232 4.350 0.037 0.000 0.271 671 T C 1.524 176.342 174.700 0.197 0.000 1.084 671 T CA 1.087 63.311 62.100 0.206 0.000 1.123 671 T CB -0.260 68.695 68.868 0.145 0.000 0.865 671 T HN 0.421 nan 8.240 nan 0.000 0.496 672 K N -0.466 120.029 120.400 0.157 0.000 2.372 672 K HA 0.188 4.530 4.320 0.037 0.000 0.200 672 K C 1.538 178.167 176.600 0.048 0.000 1.022 672 K CA -0.046 56.266 56.287 0.042 0.000 1.125 672 K CB -0.013 32.443 32.500 -0.073 0.000 0.855 672 K HN 0.467 nan 8.250 nan 0.000 0.524 673 H N 0.993 120.105 119.070 0.071 0.000 2.255 673 H HA -0.209 4.367 4.556 0.034 0.000 0.290 673 H C 1.366 176.614 175.328 -0.133 0.000 1.087 673 H CA 2.292 58.318 56.048 -0.037 0.000 1.213 673 H CB -0.219 29.473 29.762 -0.116 0.000 1.349 673 H HN 0.167 nan 8.280 nan 0.000 0.487 674 F N 0.597 120.575 119.950 0.047 0.000 2.216 674 F HA -0.124 4.422 4.527 0.032 0.000 0.300 674 F C 2.867 178.602 175.800 -0.108 0.000 1.085 674 F CA 1.422 59.376 58.000 -0.077 0.000 1.326 674 F CB -0.311 38.697 39.000 0.013 0.000 1.027 674 F HN 0.404 nan 8.300 nan 0.000 0.497 675 E N -0.230 119.992 120.200 0.038 0.000 2.051 675 E HA -0.244 4.128 4.350 0.037 0.000 0.192 675 E C 2.122 178.656 176.600 -0.111 0.000 0.991 675 E CA 1.507 57.863 56.400 -0.073 0.000 0.799 675 E CB -0.158 29.432 29.700 -0.184 0.000 0.748 675 E HN 0.448 nan 8.360 nan 0.000 0.449 676 H N -0.234 118.800 119.070 -0.059 0.000 2.357 676 H HA -0.064 4.509 4.556 0.029 0.000 0.301 676 H C 2.341 177.598 175.328 -0.118 0.000 1.082 676 H CA 1.352 57.344 56.048 -0.094 0.000 1.342 676 H CB -0.193 29.490 29.762 -0.132 0.000 1.389 676 H HN 0.099 nan 8.280 nan 0.000 0.511 677 V N 1.710 121.560 119.914 -0.107 0.000 2.307 677 V HA -0.209 3.933 4.120 0.037 0.000 0.245 677 V C 2.157 178.275 176.094 0.040 0.000 1.045 677 V CA 1.553 63.782 62.300 -0.117 0.000 1.024 677 V CB -0.283 31.365 31.823 -0.292 0.000 0.651 677 V HN 0.441 nan 8.190 nan 0.000 0.449 678 N N 0.376 119.096 118.700 0.034 0.000 2.120 678 N HA -0.162 4.600 4.740 0.037 0.000 0.188 678 N C 1.836 177.371 175.510 0.042 0.000 1.024 678 N CA 1.317 54.395 53.050 0.048 0.000 0.852 678 N CB -0.280 38.233 38.487 0.042 0.000 1.003 678 N HN 0.503 nan 8.380 nan 0.000 0.424 679 K N -0.073 120.356 120.400 0.049 0.000 2.147 679 K HA -0.101 4.241 4.320 0.037 0.000 0.205 679 K C 1.871 178.494 176.600 0.037 0.000 1.049 679 K CA 0.718 57.028 56.287 0.038 0.000 0.936 679 K CB -0.219 32.315 32.500 0.057 0.000 0.722 679 K HN 0.111 nan 8.250 nan 0.000 0.446 680 F N 1.120 121.030 119.950 -0.066 0.000 2.146 680 F HA -0.191 4.356 4.527 0.034 0.000 0.298 680 F C 1.868 177.602 175.800 -0.110 0.000 1.096 680 F CA 1.018 58.954 58.000 -0.106 0.000 1.275 680 F CB -0.179 38.751 39.000 -0.117 0.000 1.008 680 F HN -0.289 nan 8.300 nan 0.000 0.480 681 V N 1.035 120.960 119.914 0.018 0.000 2.295 681 V HA -0.317 3.825 4.120 0.037 0.000 0.246 681 V C 2.172 178.180 176.094 -0.144 0.000 1.049 681 V CA 2.211 64.470 62.300 -0.067 0.000 1.024 681 V CB -0.809 31.037 31.823 0.038 0.000 0.648 681 V HN 0.377 nan 8.190 nan 0.000 0.447 682 N N 0.086 118.730 118.700 -0.094 0.000 2.216 682 N HA -0.082 4.679 4.740 0.037 0.000 0.183 682 N C 1.900 177.335 175.510 -0.125 0.000 1.017 682 N CA 1.635 54.632 53.050 -0.089 0.000 0.861 682 N CB -0.136 38.321 38.487 -0.050 0.000 0.986 682 N HN 0.400 nan 8.380 nan 0.000 0.428 683 S N -0.317 115.284 115.700 -0.164 0.000 2.517 683 S HA 0.318 4.810 4.470 0.037 0.000 0.214 683 S C 1.710 176.148 174.600 -0.270 0.000 0.991 683 S CA -0.047 58.049 58.200 -0.172 0.000 0.906 683 S CB 0.807 63.932 63.200 -0.125 0.000 0.789 683 S HN 0.207 nan 8.310 nan 0.000 0.513 684 I N 0.301 120.601 120.570 -0.450 0.000 3.669 684 I HA 0.096 4.288 4.170 0.037 0.000 0.255 684 I C 1.628 177.444 176.117 -0.502 0.000 1.144 684 I CA 0.020 60.954 61.300 -0.609 0.000 1.447 684 I CB -0.123 37.168 38.000 -1.182 0.000 1.622 684 I HN 0.032 nan 8.210 nan 0.000 0.435 685 N N 1.953 120.316 118.700 -0.563 0.000 2.069 685 N HA -0.167 4.595 4.740 0.037 0.000 0.191 685 N C 1.680 177.104 175.510 -0.143 0.000 1.031 685 N CA 1.569 54.458 53.050 -0.267 0.000 0.852 685 N CB -0.144 38.246 38.487 -0.162 0.000 1.018 685 N HN 0.331 nan 8.380 nan 0.000 0.423 686 K N 0.295 120.611 120.400 -0.140 0.000 2.001 686 K HA -0.052 4.290 4.320 0.037 0.000 0.208 686 K C -0.631 175.922 176.600 -0.079 0.000 1.048 686 K CA 1.091 57.326 56.287 -0.086 0.000 0.932 686 K CB -0.905 31.550 32.500 -0.074 0.000 0.715 686 K HN 0.132 nan 8.250 nan 0.000 0.437 687 P HA -0.181 nan 4.420 nan 0.000 0.216 687 P C 1.285 178.550 177.300 -0.060 0.000 1.150 687 P CA 0.935 63.990 63.100 -0.075 0.000 0.837 687 P CB 0.112 31.758 31.700 -0.090 0.000 0.786 688 L N -0.520 120.662 121.223 -0.068 0.000 2.093 688 L HA -0.021 4.341 4.340 0.037 0.000 0.208 688 L C 2.157 179.015 176.870 -0.020 0.000 1.085 688 L CA 1.845 56.666 54.840 -0.031 0.000 0.755 688 L CB -1.476 40.581 42.059 -0.002 0.000 0.904 688 L HN -0.134 nan 8.230 nan 0.000 0.435 689 A N -1.532 121.272 122.820 -0.027 0.000 1.930 689 A HA -0.171 4.171 4.320 0.037 0.000 0.217 689 A C 2.246 179.819 177.584 -0.019 0.000 1.175 689 A CA 2.126 54.152 52.037 -0.018 0.000 0.627 689 A CB -1.143 17.845 19.000 -0.020 0.000 0.815 689 A HN 0.494 nan 8.150 nan 0.000 0.443 690 T N 0.596 115.135 114.554 -0.025 0.000 2.708 690 T HA -0.097 4.275 4.350 0.037 0.000 0.266 690 T C 1.766 176.455 174.700 -0.019 0.000 1.037 690 T CA 1.512 63.599 62.100 -0.022 0.000 1.146 690 T CB -0.380 68.472 68.868 -0.026 0.000 0.865 690 T HN 0.379 nan 8.240 nan 0.000 0.435 691 L N 0.699 121.910 121.223 -0.019 0.000 2.201 691 L HA -0.021 4.341 4.340 0.037 0.000 0.212 691 L C 2.316 179.177 176.870 -0.014 0.000 1.105 691 L CA 1.182 56.013 54.840 -0.016 0.000 0.775 691 L CB -0.539 41.510 42.059 -0.015 0.000 0.913 691 L HN 0.349 nan 8.230 nan 0.000 0.440 692 E N -0.058 120.133 120.200 -0.013 0.000 2.511 692 E HA -0.116 4.256 4.350 0.037 0.000 0.196 692 E C 1.450 178.042 176.600 -0.013 0.000 1.066 692 E CA 0.143 56.535 56.400 -0.013 0.000 0.871 692 E CB 0.172 29.864 29.700 -0.012 0.000 0.863 692 E HN 0.557 nan 8.360 nan 0.000 0.520 693 E N 0.760 120.952 120.200 -0.012 0.000 2.190 693 E HA -0.005 4.367 4.350 0.037 0.000 0.191 693 E C 0.853 177.446 176.600 -0.011 0.000 0.978 693 E CA 0.135 56.528 56.400 -0.011 0.000 0.839 693 E CB 0.158 29.851 29.700 -0.011 0.000 0.787 693 E HN 0.150 nan 8.360 nan 0.000 0.473 694 N N 0.943 119.636 118.700 -0.011 0.000 2.530 694 N HA -0.033 4.729 4.740 0.037 0.000 0.216 694 N C 0.891 176.394 175.510 -0.011 0.000 1.315 694 N CA 0.887 53.931 53.050 -0.011 0.000 0.858 694 N CB 0.442 38.922 38.487 -0.011 0.000 1.138 694 N HN 0.323 nan 8.380 nan 0.000 0.473 695 G N 1.261 110.054 108.800 -0.011 0.000 2.322 695 G HA2 -0.444 3.538 3.960 0.037 0.000 0.264 695 G HA3 -0.444 3.538 3.960 0.037 0.000 0.264 695 G C 0.545 175.437 174.900 -0.014 0.000 0.992 695 G CA 1.033 46.126 45.100 -0.012 0.000 0.624 695 G HN 0.534 nan 8.290 nan 0.000 0.543 696 E N -2.609 117.582 120.200 -0.014 0.000 4.586 696 E HA -0.335 4.036 4.350 0.037 0.000 0.271 696 E C 1.780 178.370 176.600 -0.016 0.000 0.767 696 E CA 1.884 58.275 56.400 -0.016 0.000 1.491 696 E CB -2.314 27.375 29.700 -0.019 0.000 1.758 696 E HN 0.778 nan 8.360 nan 0.000 0.398 697 T N 2.296 116.840 114.554 -0.015 0.000 2.034 697 T HA -0.333 4.039 4.350 0.037 0.000 0.122 697 T C 1.136 175.827 174.700 -0.014 0.000 2.001 697 T CA 1.914 64.005 62.100 -0.015 0.000 1.042 697 T CB -0.897 67.964 68.868 -0.013 0.000 0.865 697 T HN 0.577 nan 8.240 nan 0.000 0.368 698 D N 1.590 121.982 120.400 -0.012 0.000 1.710 698 D HA -0.132 4.530 4.640 0.037 0.000 0.242 698 D C 1.201 177.494 176.300 -0.011 0.000 1.108 698 D CA 0.452 54.445 54.000 -0.011 0.000 0.932 698 D CB -0.106 40.688 40.800 -0.010 0.000 1.522 698 D HN 0.484 nan 8.370 nan 0.000 0.504 699 K N -0.765 119.629 120.400 -0.010 0.000 2.588 699 K HA -0.193 4.149 4.320 0.037 0.000 0.196 699 K C 1.654 178.248 176.600 -0.010 0.000 1.044 699 K CA 0.876 57.157 56.287 -0.009 0.000 0.934 699 K CB -0.472 32.023 32.500 -0.008 0.000 0.773 699 K HN 0.303 nan 8.250 nan 0.000 0.489 700 N N 1.638 120.331 118.700 -0.011 0.000 2.205 700 N HA -0.183 4.579 4.740 0.037 0.000 0.186 700 N C 1.463 176.966 175.510 -0.011 0.000 1.015 700 N CA 1.231 54.275 53.050 -0.011 0.000 0.862 700 N CB 0.156 38.636 38.487 -0.012 0.000 0.986 700 N HN 0.283 nan 8.380 nan 0.000 0.429 701 Q N 0.164 119.956 119.800 -0.013 0.000 2.014 701 Q HA -0.238 4.124 4.340 0.037 0.000 0.207 701 Q C 1.909 177.903 176.000 -0.010 0.000 0.993 701 Q CA 1.690 57.485 55.803 -0.014 0.000 0.850 701 Q CB -0.315 28.413 28.738 -0.016 0.000 0.916 701 Q HN 0.537 nan 8.270 nan 0.000 0.417 702 E N 0.198 120.393 120.200 -0.009 0.000 2.097 702 E HA -0.216 4.156 4.350 0.037 0.000 0.196 702 E C 2.014 178.611 176.600 -0.005 0.000 1.000 702 E CA 1.493 57.889 56.400 -0.007 0.000 0.804 702 E CB 0.086 29.783 29.700 -0.006 0.000 0.740 702 E HN 0.156 nan 8.360 nan 0.000 0.454 703 V N 1.073 120.983 119.914 -0.007 0.000 2.332 703 V HA -0.296 3.846 4.120 0.037 0.000 0.248 703 V C 2.323 178.414 176.094 -0.006 0.000 1.055 703 V CA 1.823 64.118 62.300 -0.007 0.000 1.038 703 V CB -0.449 31.369 31.823 -0.009 0.000 0.651 703 V HN 0.337 nan 8.190 nan 0.000 0.450 704 I N 0.439 121.006 120.570 -0.005 0.000 2.163 704 I HA -0.214 3.978 4.170 0.037 0.000 0.240 704 I C 2.315 178.437 176.117 0.009 0.000 1.081 704 I CA 1.843 63.144 61.300 0.001 0.000 1.353 704 I CB -0.538 37.462 38.000 0.000 0.000 1.054 704 I HN 0.344 nan 8.210 nan 0.000 0.407 705 N N 0.280 118.983 118.700 0.005 0.000 2.223 705 N HA -0.145 4.617 4.740 0.037 0.000 0.185 705 N C 1.693 177.209 175.510 0.011 0.000 1.016 705 N CA 1.649 54.705 53.050 0.010 0.000 0.863 705 N CB -0.448 38.039 38.487 0.001 0.000 0.983 705 N HN 0.268 nan 8.380 nan 0.000 0.429 706 T N 0.608 115.165 114.554 0.005 0.000 2.821 706 T HA -0.053 4.319 4.350 0.037 0.000 0.267 706 T C 1.753 176.454 174.700 0.003 0.000 1.046 706 T CA 0.709 62.811 62.100 0.004 0.000 1.139 706 T CB -0.097 68.770 68.868 -0.001 0.000 0.871 706 T HN 0.214 nan 8.240 nan 0.000 0.454 707 M N 0.866 120.467 119.600 0.000 0.000 2.156 707 M HA 0.082 4.583 4.480 0.037 0.000 0.264 707 M C 1.910 178.208 176.300 -0.003 0.000 1.067 707 M CA 1.527 56.822 55.300 -0.007 0.000 1.131 707 M CB -0.558 32.033 32.600 -0.015 0.000 1.368 707 M HN 0.251 nan 8.290 nan 0.000 0.416 708 L N -0.502 120.731 121.223 0.018 0.000 2.217 708 L HA -0.107 4.255 4.340 0.037 0.000 0.211 708 L C 2.131 179.030 176.870 0.049 0.000 1.107 708 L CA 0.702 55.568 54.840 0.042 0.000 0.783 708 L CB -0.472 41.655 42.059 0.113 0.000 0.919 708 L HN 0.274 nan 8.230 nan 0.000 0.442 709 R N -0.219 120.303 120.500 0.036 0.000 2.313 709 R HA 0.016 4.378 4.340 0.037 0.000 0.199 709 R C 0.782 177.096 176.300 0.024 0.000 0.958 709 R CA 0.200 56.321 56.100 0.034 0.000 1.047 709 R CB -0.276 30.041 30.300 0.028 0.000 0.955 709 R HN 0.356 nan 8.270 nan 0.000 0.481 710 T N -0.521 114.042 114.554 0.014 0.000 2.932 710 T HA 0.062 4.434 4.350 0.037 0.000 0.312 710 T C -1.413 173.294 174.700 0.012 0.000 1.071 710 T CA -1.465 60.640 62.100 0.008 0.000 1.128 710 T CB 1.046 69.914 68.868 -0.001 0.000 0.984 710 T HN -0.081 nan 8.240 nan 0.000 0.549 711 P HA -0.134 nan 4.420 nan 0.000 0.218 711 P C 0.930 178.236 177.300 0.009 0.000 1.146 711 P CA 1.192 64.299 63.100 0.011 0.000 0.813 711 P CB 0.206 31.910 31.700 0.007 0.000 0.778 712 E N 0.100 120.302 120.200 0.004 0.000 2.047 712 E HA -0.122 4.250 4.350 0.037 0.000 0.191 712 E C 1.945 178.547 176.600 0.003 0.000 0.987 712 E CA 1.102 57.503 56.400 0.002 0.000 0.799 712 E CB -0.939 28.758 29.700 -0.004 0.000 0.752 712 E HN 0.257 nan 8.360 nan 0.000 0.449 713 N N 0.266 118.965 118.700 -0.002 0.000 2.409 713 N HA -0.021 4.741 4.740 0.037 0.000 0.179 713 N C 1.489 177.015 175.510 0.027 0.000 1.032 713 N CA 0.505 53.550 53.050 -0.009 0.000 0.898 713 N CB 0.004 38.470 38.487 -0.035 0.000 0.971 713 N HN 0.102 nan 8.380 nan 0.000 0.441 714 R N -0.024 120.498 120.500 0.037 0.000 2.090 714 R HA 0.040 4.402 4.340 0.037 0.000 0.228 714 R C 1.774 178.104 176.300 0.049 0.000 1.110 714 R CA 1.158 57.294 56.100 0.059 0.000 0.973 714 R CB -0.267 30.061 30.300 0.047 0.000 0.869 714 R HN 0.144 nan 8.270 nan 0.000 0.440 715 T N 1.673 116.243 114.554 0.027 0.000 2.746 715 T HA -0.075 4.297 4.350 0.037 0.000 0.267 715 T C 1.827 176.531 174.700 0.008 0.000 1.039 715 T CA 1.033 63.140 62.100 0.010 0.000 1.142 715 T CB -0.085 68.787 68.868 0.006 0.000 0.866 715 T HN 0.137 nan 8.240 nan 0.000 0.444 716 L N 0.140 121.385 121.223 0.035 0.000 2.093 716 L HA 0.012 4.374 4.340 0.037 0.000 0.208 716 L C 2.409 179.353 176.870 0.124 0.000 1.085 716 L CA 1.095 55.978 54.840 0.071 0.000 0.755 716 L CB -0.590 41.522 42.059 0.089 0.000 0.904 716 L HN 0.278 nan 8.230 nan 0.000 0.435 717 I N -0.114 120.550 120.570 0.156 0.000 2.286 717 I HA -0.254 3.938 4.170 0.037 0.000 0.245 717 I C 2.518 178.692 176.117 0.095 0.000 1.104 717 I CA 1.292 62.743 61.300 0.253 0.000 1.397 717 I CB -0.159 38.027 38.000 0.310 0.000 1.072 717 I HN 0.173 nan 8.210 nan 0.000 0.417 718 K N 0.503 120.927 120.400 0.040 0.000 2.097 718 K HA -0.111 4.231 4.320 0.037 0.000 0.205 718 K C 2.266 178.783 176.600 -0.137 0.000 1.050 718 K CA 1.150 57.423 56.287 -0.024 0.000 0.938 718 K CB -0.023 32.469 32.500 -0.012 0.000 0.718 718 K HN 0.204 nan 8.250 nan 0.000 0.442 719 R N -0.155 120.243 120.500 -0.171 0.000 2.075 719 R HA -0.089 4.273 4.340 0.037 0.000 0.232 719 R C 2.258 178.316 176.300 -0.403 0.000 1.126 719 R CA 1.487 57.412 56.100 -0.291 0.000 0.963 719 R CB -0.223 29.868 30.300 -0.349 0.000 0.858 719 R HN 0.121 nan 8.270 nan 0.000 0.435 720 M N 0.833 120.147 119.600 -0.476 0.000 2.132 720 M HA -0.101 4.400 4.480 0.037 0.000 0.263 720 M C 1.962 177.572 176.300 -1.150 0.000 1.065 720 M CA 1.447 56.242 55.300 -0.841 0.000 1.122 720 M CB -0.243 31.643 32.600 -1.191 0.000 1.365 720 M HN 0.163 nan 8.290 nan 0.000 0.411 721 L N -0.651 120.004 121.223 -0.947 0.000 1.994 721 L HA -0.201 4.161 4.340 0.037 0.000 0.208 721 L C 2.381 179.015 176.870 -0.393 0.000 1.071 721 L CA 1.636 56.006 54.840 -0.783 0.000 0.745 721 L CB -0.394 41.593 42.059 -0.121 0.000 0.892 721 L HN 0.422 nan 8.230 nan 0.000 0.431 722 I N -0.745 119.658 120.570 -0.279 0.000 2.439 722 I HA -0.295 3.897 4.170 0.037 0.000 0.251 722 I C 2.396 178.381 176.117 -0.220 0.000 1.139 722 I CA 1.266 62.449 61.300 -0.195 0.000 1.438 722 I CB -0.059 37.841 38.000 -0.167 0.000 1.085 722 I HN 0.251 nan 8.210 nan 0.000 0.427 723 K N -0.148 120.075 120.400 -0.295 0.000 2.057 723 K HA -0.181 4.161 4.320 0.037 0.000 0.207 723 K C 2.156 178.629 176.600 -0.212 0.000 1.049 723 K CA 1.825 57.977 56.287 -0.224 0.000 0.931 723 K CB -0.262 32.082 32.500 -0.261 0.000 0.714 723 K HN 0.446 nan 8.250 nan 0.000 0.440 724 C N 0.275 119.307 119.300 -0.446 0.000 2.440 724 C HA -0.019 4.463 4.460 0.037 0.000 0.278 724 C C 2.828 177.942 174.990 0.207 0.000 1.295 724 C CA 0.673 59.440 59.018 -0.419 0.000 1.738 724 C CB -0.761 26.241 27.740 -1.230 0.000 1.987 724 C HN 0.530 nan 8.230 nan 0.000 0.492 725 A N 0.454 123.409 122.820 0.226 0.000 1.898 725 A HA -0.206 4.136 4.320 0.037 0.000 0.216 725 A C 1.916 179.571 177.584 0.118 0.000 1.181 725 A CA 2.129 54.335 52.037 0.283 0.000 0.620 725 A CB -0.670 18.404 19.000 0.123 0.000 0.819 725 A HN 0.524 nan 8.150 nan 0.000 0.442 726 D N -0.081 120.333 120.400 0.024 0.000 2.123 726 D HA -0.124 4.538 4.640 0.037 0.000 0.196 726 D C 1.297 177.717 176.300 0.200 0.000 0.992 726 D CA 1.984 56.015 54.000 0.052 0.000 0.833 726 D CB -0.070 40.739 40.800 0.016 0.000 0.954 726 D HN 0.452 nan 8.370 nan 0.000 0.455 727 V N -0.534 119.521 119.914 0.235 0.000 2.843 727 V HA 0.368 4.510 4.120 0.037 0.000 0.366 727 V C 0.899 177.227 176.094 0.390 0.000 1.283 727 V CA 0.333 62.816 62.300 0.304 0.000 1.303 727 V CB -0.092 31.931 31.823 0.332 0.000 1.418 727 V HN 0.134 nan 8.190 nan 0.000 0.598 728 S N -0.729 115.183 115.700 0.353 0.000 2.605 728 S HA 0.058 4.550 4.470 0.037 0.000 0.217 728 S C 1.347 176.088 174.600 0.236 0.000 0.958 728 S CA 0.200 58.632 58.200 0.387 0.000 0.919 728 S CB -0.516 63.047 63.200 0.603 0.000 0.780 728 S HN 0.589 nan 8.310 nan 0.000 0.507 729 N N 3.431 122.214 118.700 0.138 0.000 2.094 729 N HA -0.045 4.716 4.740 0.037 0.000 0.191 729 N C -1.171 174.524 175.510 0.308 0.000 1.023 729 N CA 1.391 54.527 53.050 0.143 0.000 0.857 729 N CB -1.864 36.687 38.487 0.105 0.000 1.013 729 N HN 0.406 nan 8.380 nan 0.000 0.426 730 P HA 0.043 nan 4.420 nan 0.000 0.225 730 P C 0.422 177.850 177.300 0.214 0.000 1.148 730 P CA 0.774 64.057 63.100 0.306 0.000 0.779 730 P CB 0.070 31.941 31.700 0.286 0.000 0.780 731 C N -1.004 118.393 119.300 0.162 0.000 2.780 731 C HA 0.276 4.758 4.460 0.037 0.000 0.287 731 C C 1.025 176.306 174.990 0.485 0.000 1.288 731 C CA -0.470 58.678 59.018 0.216 0.000 1.713 731 C CB -1.238 26.498 27.740 -0.008 0.000 1.955 731 C HN 0.120 nan 8.230 nan 0.000 0.613 732 R N 1.525 122.224 120.500 0.332 0.000 2.607 732 R HA 0.380 4.741 4.340 0.037 0.000 0.261 732 R C -2.731 173.419 176.300 -0.249 0.000 1.051 732 R CA -2.500 53.679 56.100 0.132 0.000 1.110 732 R CB -0.501 29.934 30.300 0.226 0.000 1.158 732 R HN -0.049 nan 8.270 nan 0.000 0.543 733 P HA -0.089 nan 4.420 nan 0.000 0.265 733 P C 1.013 178.131 177.300 -0.304 0.000 1.187 733 P CA 0.017 62.805 63.100 -0.520 0.000 0.766 733 P CB 0.421 31.817 31.700 -0.508 0.000 0.820 734 L N 4.369 125.464 121.223 -0.214 0.000 2.034 734 L HA -0.309 4.053 4.340 0.037 0.000 0.217 734 L C 2.095 178.757 176.870 -0.347 0.000 1.077 734 L CA 2.076 56.742 54.840 -0.290 0.000 0.769 734 L CB -1.158 40.683 42.059 -0.364 0.000 0.890 734 L HN 0.439 nan 8.230 nan 0.000 0.435 735 Q N -1.716 117.843 119.800 -0.401 0.000 2.061 735 Q HA -0.253 4.109 4.340 0.037 0.000 0.204 735 Q C 2.192 178.113 176.000 -0.133 0.000 0.984 735 Q CA 2.474 58.075 55.803 -0.337 0.000 0.846 735 Q CB -0.509 27.987 28.738 -0.404 0.000 0.902 735 Q HN 0.678 nan 8.270 nan 0.000 0.421 736 Y N -0.255 120.019 120.300 -0.044 0.000 2.145 736 Y HA -0.303 4.269 4.550 0.037 0.000 0.286 736 Y C 2.934 178.920 175.900 0.144 0.000 1.145 736 Y CA 0.289 58.442 58.100 0.087 0.000 1.148 736 Y CB -0.553 37.995 38.460 0.147 0.000 0.981 736 Y HN 0.335 nan 8.280 nan 0.000 0.507 737 C N 1.246 120.743 119.300 0.329 0.000 2.398 737 C HA -0.244 4.238 4.460 0.037 0.000 0.276 737 C C 2.510 177.726 174.990 0.377 0.000 1.222 737 C CA 1.404 60.658 59.018 0.393 0.000 1.746 737 C CB -1.340 26.537 27.740 0.229 0.000 2.039 737 C HN 0.526 nan 8.230 nan 0.000 0.470 738 I N 0.629 121.283 120.570 0.139 0.000 2.179 738 I HA -0.155 4.037 4.170 0.037 0.000 0.242 738 I C 2.627 178.826 176.117 0.137 0.000 1.088 738 I CA 2.123 63.525 61.300 0.169 0.000 1.357 738 I CB -0.732 37.214 38.000 -0.090 0.000 1.051 738 I HN 0.406 nan 8.210 nan 0.000 0.409 739 E N 0.748 120.911 120.200 -0.062 0.000 2.051 739 E HA -0.237 4.135 4.350 0.037 0.000 0.192 739 E C 1.997 178.524 176.600 -0.123 0.000 0.991 739 E CA 1.744 57.971 56.400 -0.288 0.000 0.799 739 E CB -0.427 28.772 29.700 -0.835 0.000 0.748 739 E HN 0.451 nan 8.360 nan 0.000 0.449 740 W N 0.446 121.838 121.300 0.154 0.000 2.338 740 W HA -0.133 4.551 4.660 0.040 0.000 0.304 740 W C 2.439 179.015 176.519 0.096 0.000 1.212 740 W CA 0.900 58.374 57.345 0.215 0.000 1.264 740 W CB -0.340 29.296 29.460 0.293 0.000 1.142 740 W HN 0.184 nan 8.180 nan 0.000 0.512 741 A N 0.415 123.424 122.820 0.314 0.000 1.933 741 A HA -0.083 4.259 4.320 0.037 0.000 0.218 741 A C 2.019 179.580 177.584 -0.039 0.000 1.175 741 A CA 2.138 54.229 52.037 0.090 0.000 0.628 741 A CB -1.215 17.905 19.000 0.199 0.000 0.814 741 A HN 0.212 nan 8.150 nan 0.000 0.444 742 A N -0.101 122.739 122.820 0.032 0.000 1.902 742 A HA -0.152 4.190 4.320 0.037 0.000 0.217 742 A C 2.265 179.795 177.584 -0.090 0.000 1.181 742 A CA 1.488 53.510 52.037 -0.024 0.000 0.623 742 A CB -0.443 18.548 19.000 -0.015 0.000 0.818 742 A HN 0.556 nan 8.150 nan 0.000 0.443 743 R N -1.169 119.308 120.500 -0.038 0.000 2.062 743 R HA -0.084 4.278 4.340 0.037 0.000 0.231 743 R C 2.073 178.288 176.300 -0.141 0.000 1.136 743 R CA 1.490 57.584 56.100 -0.010 0.000 0.948 743 R CB -0.593 29.797 30.300 0.151 0.000 0.845 743 R HN 0.512 nan 8.270 nan 0.000 0.430 744 I N 1.079 121.481 120.570 -0.280 0.000 2.226 744 I HA -0.236 3.956 4.170 0.037 0.000 0.245 744 I C 1.827 177.304 176.117 -1.066 0.000 1.100 744 I CA 1.545 62.301 61.300 -0.907 0.000 1.374 744 I CB -0.166 37.045 38.000 -1.315 0.000 1.057 744 I HN 0.006 nan 8.210 nan 0.000 0.413 745 S N 0.196 115.395 115.700 -0.836 0.000 2.359 745 S HA -0.244 4.248 4.470 0.037 0.000 0.224 745 S C 1.929 175.838 174.600 -1.152 0.000 1.035 745 S CA 1.588 59.150 58.200 -1.063 0.000 1.018 745 S CB -0.459 62.292 63.200 -0.749 0.000 0.876 745 S HN 0.563 nan 8.310 nan 0.000 0.448 746 E N 1.600 121.476 120.200 -0.540 0.000 2.153 746 E HA -0.156 4.216 4.350 0.037 0.000 0.194 746 E C 1.876 178.386 176.600 -0.149 0.000 0.988 746 E CA 1.385 57.684 56.400 -0.169 0.000 0.811 746 E CB -0.265 29.422 29.700 -0.021 0.000 0.746 746 E HN 0.638 nan 8.360 nan 0.000 0.466 747 E N -1.188 118.849 120.200 -0.270 0.000 2.106 747 E HA -0.165 4.207 4.350 0.037 0.000 0.192 747 E C 1.865 178.431 176.600 -0.056 0.000 0.984 747 E CA 0.886 57.192 56.400 -0.156 0.000 0.806 747 E CB -0.232 29.340 29.700 -0.212 0.000 0.750 747 E HN 0.534 nan 8.360 nan 0.000 0.458 748 Y N -0.910 119.178 120.300 -0.354 0.000 2.200 748 Y HA -0.202 4.369 4.550 0.036 0.000 0.290 748 Y C 2.105 177.970 175.900 -0.058 0.000 1.137 748 Y CA 0.091 58.011 58.100 -0.301 0.000 1.163 748 Y CB -0.030 38.049 38.460 -0.635 0.000 0.988 748 Y HN 0.108 nan 8.280 nan 0.000 0.518 749 F N 0.109 120.124 119.950 0.108 0.000 2.126 749 F HA -0.258 4.292 4.527 0.038 0.000 0.299 749 F C 2.578 178.416 175.800 0.063 0.000 1.096 749 F CA 1.053 59.105 58.000 0.087 0.000 1.255 749 F CB -1.381 37.648 39.000 0.048 0.000 0.997 749 F HN -0.116 nan 8.300 nan 0.000 0.479 750 S N -0.470 115.364 115.700 0.223 0.000 2.365 750 S HA -0.313 4.179 4.470 0.037 0.000 0.225 750 S C 2.055 176.704 174.600 0.082 0.000 1.039 750 S CA 1.611 59.884 58.200 0.121 0.000 1.033 750 S CB -0.551 62.689 63.200 0.066 0.000 0.887 750 S HN 0.498 nan 8.310 nan 0.000 0.447 751 Q N 0.448 120.278 119.800 0.050 0.000 2.061 751 Q HA -0.153 4.209 4.340 0.037 0.000 0.204 751 Q C 1.991 178.058 176.000 0.111 0.000 0.984 751 Q CA 1.884 57.670 55.803 -0.028 0.000 0.846 751 Q CB -0.387 28.307 28.738 -0.073 0.000 0.902 751 Q HN 0.481 nan 8.270 nan 0.000 0.421 752 T N 1.316 115.969 114.554 0.166 0.000 2.759 752 T HA -0.156 4.216 4.350 0.037 0.000 0.269 752 T C 1.102 175.890 174.700 0.147 0.000 1.042 752 T CA 1.426 63.633 62.100 0.179 0.000 1.140 752 T CB -0.354 68.647 68.868 0.223 0.000 0.864 752 T HN 0.379 nan 8.240 nan 0.000 0.455 753 D N 0.760 121.240 120.400 0.134 0.000 2.097 753 D HA -0.077 4.585 4.640 0.037 0.000 0.195 753 D C 2.153 178.519 176.300 0.110 0.000 0.989 753 D CA 0.968 55.029 54.000 0.102 0.000 0.827 753 D CB -0.304 40.549 40.800 0.087 0.000 0.966 753 D HN 0.493 nan 8.370 nan 0.000 0.456 754 E N 0.569 120.848 120.200 0.131 0.000 2.072 754 E HA -0.167 4.205 4.350 0.037 0.000 0.191 754 E C 1.792 178.522 176.600 0.217 0.000 0.985 754 E CA 0.765 57.267 56.400 0.170 0.000 0.801 754 E CB 0.177 29.992 29.700 0.193 0.000 0.750 754 E HN 0.323 nan 8.360 nan 0.000 0.452 755 E N 0.503 120.862 120.200 0.265 0.000 2.038 755 E HA -0.209 4.163 4.350 0.037 0.000 0.195 755 E C 2.105 178.774 176.600 0.116 0.000 1.000 755 E CA 1.228 57.761 56.400 0.221 0.000 0.803 755 E CB -0.035 29.804 29.700 0.231 0.000 0.750 755 E HN 0.162 nan 8.360 nan 0.000 0.448 756 K N 0.668 121.128 120.400 0.101 0.000 2.211 756 K HA -0.176 4.166 4.320 0.037 0.000 0.203 756 K C 2.275 178.908 176.600 0.056 0.000 1.050 756 K CA 0.913 57.239 56.287 0.066 0.000 0.945 756 K CB -0.052 32.483 32.500 0.059 0.000 0.732 756 K HN 0.146 nan 8.250 nan 0.000 0.451 757 Q N 1.262 121.103 119.800 0.069 0.000 2.049 757 Q HA -0.151 4.211 4.340 0.037 0.000 0.198 757 Q C 1.266 177.295 176.000 0.049 0.000 0.971 757 Q CA 1.304 57.141 55.803 0.057 0.000 0.833 757 Q CB 0.246 29.024 28.738 0.067 0.000 0.896 757 Q HN 0.342 nan 8.270 nan 0.000 0.434 758 Q N -0.884 118.950 119.800 0.057 0.000 2.322 758 Q HA 0.140 4.502 4.340 0.037 0.000 0.203 758 Q C 0.702 176.711 176.000 0.014 0.000 0.923 758 Q CA 0.323 56.147 55.803 0.034 0.000 0.949 758 Q CB 0.614 29.373 28.738 0.035 0.000 1.039 758 Q HN 0.663 nan 8.270 nan 0.000 0.496 759 G N 1.262 110.074 108.800 0.021 0.000 2.205 759 G HA2 -0.327 3.655 3.960 0.037 0.000 0.269 759 G HA3 -0.327 3.655 3.960 0.037 0.000 0.269 759 G C 0.330 175.229 174.900 -0.001 0.000 0.977 759 G CA 0.199 45.305 45.100 0.010 0.000 0.652 759 G HN 0.352 nan 8.290 nan 0.000 0.539 760 L N 1.956 123.172 121.223 -0.011 0.000 2.529 760 L HA 0.180 4.541 4.340 0.037 0.000 0.287 760 L C -1.026 175.835 176.870 -0.015 0.000 1.241 760 L CA -1.078 53.736 54.840 -0.044 0.000 0.857 760 L CB 0.086 42.080 42.059 -0.109 0.000 1.113 760 L HN 0.043 nan 8.230 nan 0.000 0.504 761 P HA 0.023 nan 4.420 nan 0.000 0.263 761 P C -0.416 176.896 177.300 0.019 0.000 1.247 761 P CA -0.185 62.912 63.100 -0.004 0.000 0.876 761 P CB 0.235 31.927 31.700 -0.014 0.000 0.928 762 V N 5.185 125.121 119.914 0.037 0.000 2.509 762 V HA -0.108 4.034 4.120 0.037 0.000 0.297 762 V C 2.168 178.291 176.094 0.047 0.000 1.014 762 V CA 0.482 62.819 62.300 0.063 0.000 1.127 762 V CB 0.501 32.359 31.823 0.058 0.000 0.925 762 V HN 0.492 nan 8.190 nan 0.000 0.480 763 V N 2.378 122.331 119.914 0.066 0.000 3.307 763 V HA 0.213 4.355 4.120 0.037 0.000 0.253 763 V C 0.985 177.086 176.094 0.011 0.000 1.149 763 V CA 0.691 63.015 62.300 0.040 0.000 1.112 763 V CB -0.241 31.618 31.823 0.060 0.000 0.777 763 V HN 0.735 nan 8.190 nan 0.000 0.464 764 M N 2.244 121.861 119.600 0.028 0.000 3.136 764 M HA 0.370 4.872 4.480 0.037 0.000 0.240 764 M C -1.618 174.670 176.300 -0.021 0.000 1.138 764 M CA -1.496 53.798 55.300 -0.010 0.000 0.866 764 M CB 1.051 33.734 32.600 0.139 0.000 1.340 764 M HN 0.080 nan 8.290 nan 0.000 0.539 765 P HA -0.211 nan 4.420 nan 0.000 0.216 765 P C 1.360 178.627 177.300 -0.054 0.000 1.154 765 P CA 1.675 64.756 63.100 -0.032 0.000 0.865 765 P CB -0.243 31.430 31.700 -0.044 0.000 0.789 766 V N -4.147 115.656 119.914 -0.185 0.000 2.626 766 V HA -0.046 4.096 4.120 0.037 0.000 0.252 766 V C 1.737 177.782 176.094 -0.081 0.000 1.067 766 V CA 1.057 63.224 62.300 -0.221 0.000 1.081 766 V CB -2.068 29.500 31.823 -0.424 0.000 0.686 766 V HN -0.109 nan 8.190 nan 0.000 0.468 767 F N 1.900 121.921 119.950 0.117 0.000 2.733 767 F HA 0.398 4.945 4.527 0.034 0.000 0.344 767 F C 0.639 176.669 175.800 0.383 0.000 1.179 767 F CA -0.471 57.684 58.000 0.257 0.000 1.316 767 F CB -0.052 39.022 39.000 0.122 0.000 1.577 767 F HN 0.148 nan 8.300 nan 0.000 0.591 768 D N 1.587 122.217 120.400 0.383 0.000 2.256 768 D HA 0.096 4.758 4.640 0.037 0.000 0.240 768 D C 1.255 177.447 176.300 -0.180 0.000 1.062 768 D CA -0.541 53.550 54.000 0.151 0.000 0.832 768 D CB 1.174 42.009 40.800 0.058 0.000 1.135 768 D HN 0.444 nan 8.370 nan 0.000 0.484 769 R N 2.839 122.973 120.500 -0.611 0.000 2.303 769 R HA -0.051 4.311 4.340 0.037 0.000 0.225 769 R C 0.211 176.200 176.300 -0.518 0.000 1.114 769 R CA 0.980 56.351 56.100 -1.215 0.000 1.007 769 R CB -0.090 29.647 30.300 -0.939 0.000 0.861 769 R HN 0.194 nan 8.270 nan 0.000 0.471 770 N N -0.194 118.347 118.700 -0.264 0.000 2.236 770 N HA 0.044 4.806 4.740 0.037 0.000 0.196 770 N C -0.003 175.453 175.510 -0.090 0.000 1.114 770 N CA 0.642 53.605 53.050 -0.144 0.000 0.859 770 N CB 1.335 39.769 38.487 -0.088 0.000 0.982 770 N HN 0.300 nan 8.380 nan 0.000 0.493 771 T N -1.510 112.996 114.554 -0.080 0.000 3.098 771 T HA 0.063 4.435 4.350 0.037 0.000 0.256 771 T C 0.648 175.357 174.700 0.015 0.000 0.921 771 T CA -0.240 61.847 62.100 -0.023 0.000 0.916 771 T CB 0.318 69.183 68.868 -0.005 0.000 1.246 771 T HN 0.199 nan 8.240 nan 0.000 0.511 772 C N 4.030 123.363 119.300 0.055 0.000 2.629 772 C HA 0.620 5.102 4.460 0.037 0.000 0.410 772 C C 1.017 176.104 174.990 0.162 0.000 1.339 772 C CA -0.332 58.792 59.018 0.176 0.000 1.810 772 C CB -0.835 27.182 27.740 0.461 0.000 2.549 772 C HN 0.473 nan 8.230 nan 0.000 0.589 773 S N 5.796 121.575 115.700 0.130 0.000 2.399 773 S HA 0.331 4.823 4.470 0.037 0.000 0.301 773 S C 1.077 175.736 174.600 0.098 0.000 1.093 773 S CA -0.698 57.560 58.200 0.097 0.000 1.077 773 S CB 0.141 63.376 63.200 0.058 0.000 0.980 773 S HN 0.731 nan 8.310 nan 0.000 0.494 774 I N 6.659 127.289 120.570 0.101 0.000 2.163 774 I HA -0.075 4.117 4.170 0.037 0.000 0.243 774 I C -0.429 175.543 176.117 -0.241 0.000 1.085 774 I CA 0.897 62.191 61.300 -0.011 0.000 1.347 774 I CB -1.100 36.913 38.000 0.021 0.000 1.044 774 I HN 0.534 nan 8.210 nan 0.000 0.408 775 P HA -0.187 nan 4.420 nan 0.000 0.215 775 P C 1.367 178.539 177.300 -0.212 0.000 1.153 775 P CA 1.669 64.621 63.100 -0.247 0.000 0.853 775 P CB -0.125 31.715 31.700 0.233 0.000 0.788 776 K N -0.148 120.215 120.400 -0.062 0.000 2.097 776 K HA -0.035 4.307 4.320 0.037 0.000 0.205 776 K C 2.462 179.062 176.600 -0.000 0.000 1.050 776 K CA 1.409 57.686 56.287 -0.016 0.000 0.938 776 K CB -0.397 32.115 32.500 0.021 0.000 0.718 776 K HN 0.065 nan 8.250 nan 0.000 0.442 777 S N 1.081 116.786 115.700 0.008 0.000 2.368 777 S HA -0.138 4.354 4.470 0.037 0.000 0.225 777 S C 1.884 176.536 174.600 0.087 0.000 1.030 777 S CA 1.060 59.326 58.200 0.111 0.000 0.999 777 S CB -0.111 63.230 63.200 0.234 0.000 0.844 777 S HN 0.262 nan 8.310 nan 0.000 0.459 778 Q N 0.827 120.526 119.800 -0.167 0.000 2.084 778 Q HA 0.031 4.393 4.340 0.037 0.000 0.202 778 Q C 2.218 178.271 176.000 0.089 0.000 0.978 778 Q CA 1.073 56.764 55.803 -0.187 0.000 0.844 778 Q CB -0.562 27.581 28.738 -0.992 0.000 0.898 778 Q HN 0.544 nan 8.270 nan 0.000 0.426 779 I N 0.157 120.734 120.570 0.011 0.000 2.226 779 I HA -0.259 3.933 4.170 0.037 0.000 0.245 779 I C 2.514 178.830 176.117 0.333 0.000 1.100 779 I CA 1.082 62.509 61.300 0.211 0.000 1.374 779 I CB -0.251 37.766 38.000 0.029 0.000 1.057 779 I HN 0.128 nan 8.210 nan 0.000 0.413 780 S N 0.387 116.238 115.700 0.252 0.000 2.383 780 S HA -0.186 4.306 4.470 0.037 0.000 0.227 780 S C 1.989 176.818 174.600 0.381 0.000 1.026 780 S CA 1.040 59.402 58.200 0.271 0.000 0.981 780 S CB -0.336 62.978 63.200 0.190 0.000 0.818 780 S HN 0.433 nan 8.310 nan 0.000 0.472 781 F N 2.304 122.419 119.950 0.275 0.000 2.102 781 F HA 0.006 4.553 4.527 0.034 0.000 0.298 781 F C 1.789 177.842 175.800 0.421 0.000 1.105 781 F CA 1.434 59.663 58.000 0.381 0.000 1.239 781 F CB -0.633 38.520 39.000 0.255 0.000 0.991 781 F HN 0.209 nan 8.300 nan 0.000 0.474 782 I N 0.255 120.951 120.570 0.209 0.000 2.163 782 I HA -0.310 3.882 4.170 0.037 0.000 0.243 782 I C 2.133 178.316 176.117 0.110 0.000 1.085 782 I CA 1.679 63.044 61.300 0.109 0.000 1.347 782 I CB -0.642 37.577 38.000 0.366 0.000 1.044 782 I HN 0.119 nan 8.210 nan 0.000 0.408 783 D N -0.178 120.354 120.400 0.220 0.000 2.144 783 D HA -0.212 4.450 4.640 0.037 0.000 0.199 783 D C 1.950 178.327 176.300 0.129 0.000 0.984 783 D CA 1.414 55.510 54.000 0.160 0.000 0.834 783 D CB -0.109 40.830 40.800 0.232 0.000 0.955 783 D HN 0.376 nan 8.370 nan 0.000 0.465 784 Y N -0.809 119.504 120.300 0.021 0.000 2.243 784 Y HA -0.119 4.451 4.550 0.033 0.000 0.293 784 Y C 1.678 177.422 175.900 -0.260 0.000 1.124 784 Y CA 1.450 59.478 58.100 -0.121 0.000 1.159 784 Y CB 0.032 38.370 38.460 -0.203 0.000 1.008 784 Y HN -0.143 nan 8.280 nan 0.000 0.527 785 F N -1.845 118.068 119.950 -0.062 0.000 2.480 785 F HA 0.018 4.564 4.527 0.033 0.000 0.280 785 F C 1.957 177.670 175.800 -0.146 0.000 1.002 785 F CA 0.000 57.829 58.000 -0.286 0.000 1.325 785 F CB -0.492 38.181 39.000 -0.544 0.000 1.134 785 F HN -0.185 nan 8.300 nan 0.000 0.646 786 I N 0.497 121.071 120.570 0.008 0.000 2.099 786 I HA -0.246 3.946 4.170 0.037 0.000 0.239 786 I C 2.288 178.547 176.117 0.237 0.000 1.066 786 I CA 1.678 63.069 61.300 0.152 0.000 1.324 786 I CB -2.028 35.978 38.000 0.010 0.000 1.037 786 I HN 0.167 nan 8.210 nan 0.000 0.401 787 T N 1.422 116.040 114.554 0.105 0.000 2.597 787 T HA -0.224 4.148 4.350 0.037 0.000 0.267 787 T C 1.554 176.326 174.700 0.120 0.000 1.053 787 T CA 2.118 64.265 62.100 0.078 0.000 1.165 787 T CB -0.348 68.512 68.868 -0.014 0.000 0.863 787 T HN 0.333 nan 8.240 nan 0.000 0.427 788 D N 0.352 120.813 120.400 0.101 0.000 2.149 788 D HA -0.000 4.662 4.640 0.037 0.000 0.201 788 D C 2.020 178.383 176.300 0.105 0.000 0.972 788 D CA 0.665 54.724 54.000 0.098 0.000 0.835 788 D CB -0.361 40.491 40.800 0.087 0.000 0.966 788 D HN 0.349 nan 8.370 nan 0.000 0.476 789 M N -0.474 119.192 119.600 0.109 0.000 2.099 789 M HA -0.159 4.343 4.480 0.037 0.000 0.262 789 M C 1.727 177.985 176.300 -0.070 0.000 1.067 789 M CA 1.422 56.713 55.300 -0.015 0.000 1.124 789 M CB -0.062 32.519 32.600 -0.032 0.000 1.353 789 M HN -0.138 nan 8.290 nan 0.000 0.410 790 F N 0.724 120.723 119.950 0.082 0.000 2.325 790 F HA -0.135 4.415 4.527 0.038 0.000 0.299 790 F C 1.735 177.613 175.800 0.130 0.000 1.090 790 F CA 1.511 59.588 58.000 0.129 0.000 1.392 790 F CB -0.466 38.606 39.000 0.120 0.000 1.053 790 F HN 0.250 nan 8.300 nan 0.000 0.521 791 D N -0.083 120.457 120.400 0.234 0.000 2.117 791 D HA -0.169 4.493 4.640 0.037 0.000 0.197 791 D C 2.307 178.702 176.300 0.158 0.000 0.987 791 D CA 1.372 55.469 54.000 0.162 0.000 0.829 791 D CB -0.160 40.708 40.800 0.113 0.000 0.961 791 D HN 0.210 nan 8.370 nan 0.000 0.460 792 A N 0.150 123.071 122.820 0.167 0.000 1.898 792 A HA -0.172 4.170 4.320 0.037 0.000 0.216 792 A C 2.040 179.830 177.584 0.344 0.000 1.181 792 A CA 0.893 53.074 52.037 0.241 0.000 0.620 792 A CB -1.122 18.035 19.000 0.261 0.000 0.819 792 A HN 0.520 nan 8.150 nan 0.000 0.442 793 W N 0.737 122.000 121.300 -0.062 0.000 2.355 793 W HA -0.217 4.468 4.660 0.042 0.000 0.309 793 W C 1.715 178.236 176.519 0.003 0.000 1.206 793 W CA 1.901 59.149 57.345 -0.162 0.000 1.284 793 W CB -0.155 29.003 29.460 -0.504 0.000 1.145 793 W HN 0.554 nan 8.180 nan 0.000 0.502 794 D N 0.423 120.869 120.400 0.076 0.000 2.144 794 D HA -0.175 4.487 4.640 0.037 0.000 0.199 794 D C 2.174 178.457 176.300 -0.029 0.000 0.984 794 D CA 2.148 56.137 54.000 -0.017 0.000 0.834 794 D CB -0.393 40.460 40.800 0.087 0.000 0.955 794 D HN 0.041 nan 8.370 nan 0.000 0.465 795 A N -0.820 122.037 122.820 0.061 0.000 1.969 795 A HA -0.057 4.285 4.320 0.037 0.000 0.218 795 A C 2.020 179.649 177.584 0.076 0.000 1.169 795 A CA 1.009 53.084 52.037 0.064 0.000 0.635 795 A CB -0.916 18.143 19.000 0.100 0.000 0.810 795 A HN 0.431 nan 8.150 nan 0.000 0.445 796 F N -0.124 119.775 119.950 -0.086 0.000 2.262 796 F HA 0.047 4.597 4.527 0.039 0.000 0.292 796 F C 1.883 177.514 175.800 -0.282 0.000 1.081 796 F CA 1.513 59.436 58.000 -0.129 0.000 1.355 796 F CB 0.210 39.236 39.000 0.042 0.000 1.069 796 F HN 0.001 nan 8.300 nan 0.000 0.506 797 V N -0.786 118.793 119.914 -0.558 0.000 3.263 797 V HA 0.123 4.265 4.120 0.037 0.000 0.248 797 V C -0.469 175.377 176.094 -0.414 0.000 1.145 797 V CA 0.720 62.602 62.300 -0.698 0.000 1.107 797 V CB -0.519 30.708 31.823 -0.994 0.000 0.797 797 V HN 0.350 nan 8.190 nan 0.000 0.467 798 D N 0.568 120.798 120.400 -0.283 0.000 4.494 798 D HA -0.155 4.507 4.640 0.037 0.000 0.243 798 D C -0.705 175.521 176.300 -0.123 0.000 1.082 798 D CA 0.419 54.322 54.000 -0.162 0.000 1.170 798 D CB -1.066 39.646 40.800 -0.148 0.000 0.792 798 D HN 0.376 nan 8.370 nan 0.000 0.376 799 L N 5.096 126.279 121.223 -0.068 0.000 2.678 799 L HA 0.305 4.667 4.340 0.037 0.000 0.250 799 L C -1.100 175.771 176.870 0.002 0.000 1.455 799 L CA -1.320 53.517 54.840 -0.006 0.000 0.823 799 L CB 1.174 43.252 42.059 0.032 0.000 1.107 799 L HN 0.185 nan 8.230 nan 0.000 0.514 800 P HA -0.196 nan 4.420 nan 0.000 0.216 800 P C 0.549 177.842 177.300 -0.011 0.000 1.150 800 P CA 1.367 64.466 63.100 -0.000 0.000 0.843 800 P CB 0.546 32.246 31.700 0.001 0.000 0.787 801 D N -0.251 120.144 120.400 -0.008 0.000 2.092 801 D HA -0.134 4.528 4.640 0.037 0.000 0.193 801 D C 2.092 178.372 176.300 -0.032 0.000 0.994 801 D CA 1.022 55.013 54.000 -0.015 0.000 0.828 801 D CB -0.923 39.903 40.800 0.043 0.000 0.963 801 D HN 0.062 nan 8.370 nan 0.000 0.450 802 L N 0.051 121.176 121.223 -0.165 0.000 2.046 802 L HA -0.142 4.220 4.340 0.037 0.000 0.208 802 L C 2.259 179.140 176.870 0.018 0.000 1.077 802 L CA 1.197 55.949 54.840 -0.146 0.000 0.747 802 L CB -0.436 41.468 42.059 -0.259 0.000 0.896 802 L HN 0.104 nan 8.230 nan 0.000 0.432 803 M N -1.309 118.303 119.600 0.019 0.000 2.229 803 M HA -0.193 4.309 4.480 0.037 0.000 0.264 803 M C 2.262 178.588 176.300 0.043 0.000 1.063 803 M CA 1.370 56.695 55.300 0.043 0.000 1.114 803 M CB -1.227 31.402 32.600 0.048 0.000 1.387 803 M HN 0.394 nan 8.290 nan 0.000 0.420 804 Q N -0.545 119.260 119.800 0.009 0.000 2.079 804 Q HA -0.181 4.181 4.340 0.037 0.000 0.200 804 Q C 2.115 178.121 176.000 0.011 0.000 0.974 804 Q CA 1.224 57.015 55.803 -0.020 0.000 0.840 804 Q CB 0.031 28.712 28.738 -0.096 0.000 0.898 804 Q HN 0.497 nan 8.270 nan 0.000 0.430 805 H N 0.055 119.175 119.070 0.084 0.000 2.353 805 H HA -0.134 4.444 4.556 0.037 0.000 0.300 805 H C 2.131 177.530 175.328 0.119 0.000 1.090 805 H CA 1.429 57.546 56.048 0.116 0.000 1.327 805 H CB -0.152 29.725 29.762 0.192 0.000 1.383 805 H HN 0.265 nan 8.280 nan 0.000 0.508 806 L N 1.237 122.594 121.223 0.222 0.000 2.042 806 L HA -0.159 4.203 4.340 0.037 0.000 0.210 806 L C 2.005 179.000 176.870 0.208 0.000 1.076 806 L CA 2.063 57.008 54.840 0.175 0.000 0.749 806 L CB -0.598 41.498 42.059 0.061 0.000 0.893 806 L HN 0.112 nan 8.230 nan 0.000 0.432 807 D N -1.210 119.285 120.400 0.158 0.000 2.097 807 D HA -0.186 4.476 4.640 0.037 0.000 0.197 807 D C 1.828 178.262 176.300 0.223 0.000 0.984 807 D CA 1.207 55.312 54.000 0.177 0.000 0.826 807 D CB -0.008 40.857 40.800 0.108 0.000 0.973 807 D HN 0.344 nan 8.370 nan 0.000 0.460 808 N N 0.524 119.325 118.700 0.169 0.000 2.120 808 N HA -0.134 4.628 4.740 0.037 0.000 0.188 808 N C 1.427 177.034 175.510 0.160 0.000 1.024 808 N CA 0.864 54.002 53.050 0.145 0.000 0.852 808 N CB -0.543 38.010 38.487 0.108 0.000 1.003 808 N HN 0.289 nan 8.380 nan 0.000 0.424 809 N N 0.620 119.429 118.700 0.181 0.000 2.188 809 N HA -0.096 4.666 4.740 0.037 0.000 0.184 809 N C 1.598 177.252 175.510 0.240 0.000 1.018 809 N CA 0.373 53.492 53.050 0.115 0.000 0.858 809 N CB -0.676 37.917 38.487 0.177 0.000 0.989 809 N HN 0.189 nan 8.380 nan 0.000 0.426 810 F N 2.173 122.264 119.950 0.236 0.000 2.134 810 F HA -0.104 4.445 4.527 0.036 0.000 0.299 810 F C 2.001 177.953 175.800 0.252 0.000 1.097 810 F CA 1.437 59.626 58.000 0.316 0.000 1.264 810 F CB 0.006 39.147 39.000 0.233 0.000 1.001 810 F HN -0.075 nan 8.300 nan 0.000 0.479 811 K N -1.297 119.263 120.400 0.267 0.000 2.097 811 K HA -0.233 4.109 4.320 0.037 0.000 0.205 811 K C 2.020 178.652 176.600 0.053 0.000 1.050 811 K CA 1.651 58.014 56.287 0.128 0.000 0.938 811 K CB -0.655 31.936 32.500 0.152 0.000 0.718 811 K HN 0.386 nan 8.250 nan 0.000 0.442 812 Y N 0.196 120.450 120.300 -0.077 0.000 2.145 812 Y HA -0.275 4.296 4.550 0.036 0.000 0.286 812 Y C 1.715 177.535 175.900 -0.133 0.000 1.145 812 Y CA 1.609 59.602 58.100 -0.179 0.000 1.148 812 Y CB -0.406 37.836 38.460 -0.364 0.000 0.981 812 Y HN 0.104 nan 8.280 nan 0.000 0.507 813 W N 0.823 122.143 121.300 0.034 0.000 2.363 813 W HA -0.184 4.499 4.660 0.037 0.000 0.296 813 W C 2.333 178.733 176.519 -0.198 0.000 1.212 813 W CA 0.767 58.063 57.345 -0.081 0.000 1.260 813 W CB -0.109 29.352 29.460 0.002 0.000 1.131 813 W HN -0.129 nan 8.180 nan 0.000 0.530 814 K N -0.101 120.283 120.400 -0.026 0.000 2.057 814 K HA -0.055 4.287 4.320 0.037 0.000 0.206 814 K C 2.235 178.788 176.600 -0.079 0.000 1.050 814 K CA 1.513 57.741 56.287 -0.099 0.000 0.935 814 K CB -1.208 31.200 32.500 -0.154 0.000 0.715 814 K HN 0.296 nan 8.250 nan 0.000 0.439 815 G N 1.233 109.963 108.800 -0.116 0.000 2.443 815 G HA2 -0.170 3.812 3.960 0.037 0.000 0.219 815 G HA3 -0.170 3.812 3.960 0.037 0.000 0.219 815 G C 1.582 176.377 174.900 -0.176 0.000 1.131 815 G CA 0.157 45.177 45.100 -0.133 0.000 0.775 815 G HN 0.150 nan 8.290 nan 0.000 0.547 816 L N 0.258 121.330 121.223 -0.251 0.000 2.265 816 L HA -0.082 4.280 4.340 0.037 0.000 0.215 816 L C 2.478 179.301 176.870 -0.079 0.000 1.117 816 L CA 0.725 55.440 54.840 -0.209 0.000 0.782 816 L CB -0.304 41.646 42.059 -0.182 0.000 0.914 816 L HN 0.190 nan 8.230 nan 0.000 0.441 817 D N 0.988 121.357 120.400 -0.051 0.000 2.160 817 D HA -0.293 4.369 4.640 0.037 0.000 0.189 817 D C 1.116 177.402 176.300 -0.022 0.000 1.003 817 D CA 1.772 55.759 54.000 -0.021 0.000 0.846 817 D CB 0.034 40.823 40.800 -0.017 0.000 0.949 817 D HN 0.397 nan 8.370 nan 0.000 0.446 818 E N -1.571 118.611 120.200 -0.031 0.000 3.449 818 E HA -0.258 4.114 4.350 0.037 0.000 0.289 818 E C 0.365 176.958 176.600 -0.012 0.000 0.870 818 E CA 0.698 57.084 56.400 -0.024 0.000 0.946 818 E CB -0.814 28.870 29.700 -0.027 0.000 1.476 818 E HN 0.442 nan 8.360 nan 0.000 0.466 819 M N 0.000 119.596 119.600 -0.007 0.000 2.572 819 M HA 0.000 4.502 4.480 0.037 0.000 0.227 819 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 819 M CB 0.000 32.601 32.600 0.001 0.000 1.302 819 M HN 0.000 nan 8.290 nan 0.000 0.411