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 2wey_1_B DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHDLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEE 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.327 175.328 -0.002 0.000 0.993 447 H CA 0.000 56.052 56.048 0.007 0.000 1.023 447 H CB 0.000 29.773 29.762 0.019 0.000 1.292 448 M N 2.490 121.851 119.600 -0.399 0.000 2.233 448 M HA 0.430 4.869 4.480 -0.067 0.000 0.350 448 M C -0.165 176.043 176.300 -0.154 0.000 1.176 448 M CA 0.286 55.427 55.300 -0.265 0.000 1.150 448 M CB 1.036 33.438 32.600 -0.329 0.000 1.530 448 M HN 0.332 nan 8.290 nan 0.000 0.459 449 S N 3.744 119.376 115.700 -0.113 0.000 2.537 449 S HA 0.817 5.247 4.470 -0.067 0.000 0.301 449 S C -0.110 174.444 174.600 -0.076 0.000 1.092 449 S CA -0.891 57.264 58.200 -0.075 0.000 1.048 449 S CB 1.593 64.764 63.200 -0.048 0.000 1.053 449 S HN 0.645 nan 8.310 nan 0.000 0.501 450 I N -0.866 119.683 120.570 -0.035 0.000 3.237 450 I HA 0.847 4.976 4.170 -0.067 0.000 0.308 450 I C -0.499 175.658 176.117 0.066 0.000 1.093 450 I CA -1.200 60.121 61.300 0.036 0.000 1.001 450 I CB 1.401 39.435 38.000 0.057 0.000 1.245 450 I HN 0.692 nan 8.210 nan 0.000 0.485 451 C N 0.642 120.026 119.300 0.140 0.000 2.376 451 C HA 0.771 5.191 4.460 -0.067 0.000 0.335 451 C C 0.870 175.937 174.990 0.128 0.000 1.229 451 C CA -0.309 58.772 59.018 0.104 0.000 1.867 451 C CB 0.336 28.148 27.740 0.121 0.000 2.319 451 C HN 0.955 nan 8.230 nan 0.000 0.515 452 T N 0.438 115.021 114.554 0.049 0.000 2.926 452 T HA 0.213 4.523 4.350 -0.067 0.000 0.307 452 T C 1.234 175.906 174.700 -0.046 0.000 1.059 452 T CA 0.376 62.482 62.100 0.010 0.000 1.122 452 T CB 0.755 69.599 68.868 -0.040 0.000 0.972 452 T HN 1.373 nan 8.240 nan 0.000 0.545 453 S N 1.365 116.997 115.700 -0.113 0.000 2.419 453 S HA -0.186 4.244 4.470 -0.067 0.000 0.235 453 S C 1.508 175.655 174.600 -0.754 0.000 1.019 453 S CA 1.085 58.961 58.200 -0.540 0.000 0.982 453 S CB -0.632 62.389 63.200 -0.298 0.000 0.789 453 S HN 0.839 nan 8.310 nan 0.000 0.490 454 E N 1.613 121.590 120.200 -0.372 0.000 2.153 454 E HA -0.098 4.212 4.350 -0.067 0.000 0.194 454 E C 2.101 178.552 176.600 -0.248 0.000 0.988 454 E CA 1.541 57.769 56.400 -0.287 0.000 0.811 454 E CB -0.234 29.367 29.700 -0.165 0.000 0.746 454 E HN 0.747 nan 8.360 nan 0.000 0.466 455 E N 0.005 120.091 120.200 -0.191 0.000 2.051 455 E HA -0.104 4.206 4.350 -0.067 0.000 0.189 455 E C 1.876 178.465 176.600 -0.019 0.000 0.979 455 E CA 1.066 57.411 56.400 -0.092 0.000 0.803 455 E CB -0.264 29.408 29.700 -0.047 0.000 0.761 455 E HN 0.551 nan 8.360 nan 0.000 0.451 456 W N 1.078 122.365 121.300 -0.022 0.000 2.595 456 W HA -0.038 4.581 4.660 -0.068 0.000 0.257 456 W C 1.195 177.720 176.519 0.010 0.000 1.267 456 W CA 0.238 57.577 57.345 -0.010 0.000 1.300 456 W CB -0.244 29.204 29.460 -0.019 0.000 1.120 456 W HN 0.075 nan 8.180 nan 0.000 0.618 457 Q N 1.165 120.783 119.800 -0.303 0.000 2.062 457 Q HA 0.001 4.301 4.340 -0.067 0.000 0.196 457 Q C 2.827 178.808 176.000 -0.031 0.000 0.967 457 Q CA 2.009 57.672 55.803 -0.233 0.000 0.832 457 Q CB -0.769 27.698 28.738 -0.451 0.000 0.899 457 Q HN 0.371 nan 8.270 nan 0.000 0.442 458 G N 0.834 109.604 108.800 -0.050 0.000 2.475 458 G HA2 -0.270 3.650 3.960 -0.067 0.000 0.220 458 G HA3 -0.270 3.650 3.960 -0.067 0.000 0.220 458 G C 1.305 176.253 174.900 0.081 0.000 1.125 458 G CA 0.746 45.850 45.100 0.007 0.000 0.755 458 G HN 0.208 nan 8.290 nan 0.000 0.565 459 L N 0.244 121.528 121.223 0.102 0.000 2.023 459 L HA 0.256 4.556 4.340 -0.067 0.000 0.205 459 L C 2.803 179.795 176.870 0.203 0.000 1.073 459 L CA 1.347 56.277 54.840 0.151 0.000 0.745 459 L CB -0.420 41.730 42.059 0.151 0.000 0.900 459 L HN 0.184 nan 8.230 nan 0.000 0.435 460 M N -1.306 118.424 119.600 0.218 0.000 2.521 460 M HA -0.244 4.196 4.480 -0.067 0.000 0.260 460 M C 1.563 177.968 176.300 0.175 0.000 1.068 460 M CA 1.444 56.876 55.300 0.219 0.000 1.060 460 M CB -0.080 32.690 32.600 0.283 0.000 1.398 460 M HN 0.453 nan 8.290 nan 0.000 0.473 461 Q N -1.763 118.135 119.800 0.164 0.000 2.322 461 Q HA 0.149 4.449 4.340 -0.067 0.000 0.250 461 Q C 0.118 176.199 176.000 0.136 0.000 0.853 461 Q CA -0.338 55.541 55.803 0.125 0.000 0.951 461 Q CB 0.604 29.396 28.738 0.091 0.000 1.114 461 Q HN 0.319 nan 8.270 nan 0.000 0.523 462 F N 2.059 122.033 119.950 0.039 0.000 2.529 462 F HA 0.085 4.570 4.527 -0.070 0.000 0.365 462 F C -0.269 175.547 175.800 0.026 0.000 1.102 462 F CA 0.587 58.602 58.000 0.024 0.000 1.271 462 F CB 0.778 39.793 39.000 0.024 0.000 1.120 462 F HN -0.255 nan 8.300 nan 0.000 0.579 463 T N 7.511 121.551 114.554 -0.856 0.000 2.863 463 T HA 0.373 4.683 4.350 -0.067 0.000 0.285 463 T C -0.900 173.190 174.700 -1.016 0.000 1.009 463 T CA -0.674 61.043 62.100 -0.638 0.000 0.989 463 T CB 1.554 70.229 68.868 -0.321 0.000 1.004 463 T HN 0.644 nan 8.240 nan 0.000 0.455 464 L N 4.637 125.541 121.223 -0.531 0.000 2.455 464 L HA 0.391 4.691 4.340 -0.067 0.000 0.272 464 L C -2.266 174.392 176.870 -0.354 0.000 1.174 464 L CA -1.199 53.402 54.840 -0.398 0.000 0.869 464 L CB -0.280 41.541 42.059 -0.397 0.000 1.130 464 L HN 0.375 nan 8.230 nan 0.000 0.474 465 P HA 0.006 nan 4.420 nan 0.000 0.267 465 P C 0.746 177.913 177.300 -0.221 0.000 1.200 465 P CA -0.298 62.669 63.100 -0.222 0.000 0.772 465 P CB 0.555 32.145 31.700 -0.182 0.000 0.855 466 V N 3.668 123.483 119.914 -0.164 0.000 2.453 466 V HA -0.234 3.846 4.120 -0.067 0.000 0.247 466 V C 2.310 178.321 176.094 -0.138 0.000 1.048 466 V CA 1.958 64.174 62.300 -0.140 0.000 1.049 466 V CB -1.257 30.510 31.823 -0.093 0.000 0.672 466 V HN 0.633 nan 8.190 nan 0.000 0.457 467 R N 1.342 121.769 120.500 -0.122 0.000 2.211 467 R HA -0.113 4.187 4.340 -0.067 0.000 0.240 467 R C 1.624 177.839 176.300 -0.141 0.000 1.144 467 R CA 1.625 57.665 56.100 -0.100 0.000 0.992 467 R CB -0.589 29.673 30.300 -0.064 0.000 0.869 467 R HN 0.462 nan 8.270 nan 0.000 0.462 468 L N -0.159 120.928 121.223 -0.227 0.000 2.667 468 L HA 0.188 4.488 4.340 -0.067 0.000 0.232 468 L C 1.519 178.157 176.870 -0.385 0.000 1.138 468 L CA -0.583 54.061 54.840 -0.328 0.000 0.921 468 L CB 0.411 42.218 42.059 -0.420 0.000 1.180 468 L HN 0.221 nan 8.230 nan 0.000 0.487 469 C N 0.174 119.304 119.300 -0.283 0.000 2.450 469 C HA -0.104 4.316 4.460 -0.067 0.000 0.279 469 C C 2.809 177.711 174.990 -0.147 0.000 1.335 469 C CA 0.937 59.822 59.018 -0.223 0.000 1.749 469 C CB -0.191 27.478 27.740 -0.118 0.000 1.963 469 C HN 0.493 nan 8.230 nan 0.000 0.501 470 K N 0.451 120.764 120.400 -0.145 0.000 2.099 470 K HA -0.037 4.243 4.320 -0.067 0.000 0.203 470 K C 2.139 178.648 176.600 -0.151 0.000 1.047 470 K CA 0.797 57.023 56.287 -0.102 0.000 0.963 470 K CB -0.018 32.445 32.500 -0.062 0.000 0.759 470 K HN 0.326 nan 8.250 nan 0.000 0.451 471 E N 1.001 121.068 120.200 -0.222 0.000 2.058 471 E HA -0.242 4.068 4.350 -0.067 0.000 0.194 471 E C 1.988 178.235 176.600 -0.588 0.000 0.997 471 E CA 1.058 57.283 56.400 -0.293 0.000 0.801 471 E CB -0.292 29.275 29.700 -0.221 0.000 0.746 471 E HN 0.390 nan 8.360 nan 0.000 0.450 472 I N 1.387 121.439 120.570 -0.863 0.000 2.530 472 I HA -0.224 3.906 4.170 -0.067 0.000 0.257 472 I C 1.602 177.669 176.117 -0.083 0.000 1.179 472 I CA 1.077 61.887 61.300 -0.817 0.000 1.440 472 I CB 0.142 37.826 38.000 -0.527 0.000 1.087 472 I HN -0.044 nan 8.210 nan 0.000 0.440 473 E N 0.618 120.764 120.200 -0.090 0.000 2.371 473 E HA 0.077 4.387 4.350 -0.067 0.000 0.194 473 E C 0.660 177.165 176.600 -0.158 0.000 1.012 473 E CA 0.219 56.572 56.400 -0.078 0.000 0.860 473 E CB -0.055 29.601 29.700 -0.074 0.000 0.811 473 E HN 0.460 nan 8.360 nan 0.000 0.502 474 L N 0.530 121.691 121.223 -0.103 0.000 2.397 474 L HA 0.147 4.447 4.340 -0.067 0.000 0.271 474 L C 1.365 178.213 176.870 -0.036 0.000 1.148 474 L CA -0.448 54.329 54.840 -0.106 0.000 0.825 474 L CB 0.254 42.151 42.059 -0.271 0.000 1.117 474 L HN -0.103 nan 8.230 nan 0.000 0.456 475 F N 1.111 121.075 119.950 0.022 0.000 2.102 475 F HA -0.220 4.265 4.527 -0.070 0.000 0.298 475 F C 2.490 178.389 175.800 0.166 0.000 1.105 475 F CA 1.453 59.496 58.000 0.072 0.000 1.239 475 F CB -0.269 38.758 39.000 0.045 0.000 0.991 475 F HN 0.660 nan 8.300 nan 0.000 0.474 476 H N -1.083 118.198 119.070 0.352 0.000 2.553 476 H HA -0.062 4.450 4.556 -0.073 0.000 0.269 476 H C 0.417 175.887 175.328 0.238 0.000 1.011 476 H CA -0.299 55.893 56.048 0.240 0.000 1.150 476 H CB -1.339 28.523 29.762 0.167 0.000 1.339 476 H HN 0.190 nan 8.280 nan 0.000 0.604 477 F N 3.536 123.439 119.950 -0.078 0.000 2.602 477 F HA 0.072 4.565 4.527 -0.057 0.000 0.385 477 F C -0.014 175.719 175.800 -0.111 0.000 1.063 477 F CA -0.726 57.204 58.000 -0.116 0.000 1.233 477 F CB 0.400 39.322 39.000 -0.130 0.000 1.067 477 F HN 0.086 nan 8.300 nan 0.000 0.564 478 D N 6.355 126.294 120.400 -0.769 0.000 2.280 478 D HA 0.141 4.740 4.640 -0.067 0.000 0.243 478 D C 1.027 176.637 176.300 -1.150 0.000 1.129 478 D CA -0.348 53.227 54.000 -0.708 0.000 0.848 478 D CB 0.490 41.107 40.800 -0.305 0.000 1.107 478 D HN 0.571 nan 8.370 nan 0.000 0.471 479 I N 1.398 121.465 120.570 -0.839 0.000 3.428 479 I HA 0.267 4.397 4.170 -0.067 0.000 0.286 479 I C 1.662 177.807 176.117 0.047 0.000 1.287 479 I CA -0.110 60.955 61.300 -0.392 0.000 1.396 479 I CB -0.107 37.674 38.000 -0.365 0.000 1.062 479 I HN 0.368 nan 8.210 nan 0.000 0.471 480 G N 3.228 111.936 108.800 -0.155 0.000 2.777 480 G HA2 -0.232 3.688 3.960 -0.067 0.000 0.217 480 G HA3 -0.232 3.688 3.960 -0.067 0.000 0.217 480 G C -0.689 174.156 174.900 -0.092 0.000 1.295 480 G CA 1.266 46.333 45.100 -0.055 0.000 0.800 480 G HN 0.411 nan 8.290 nan 0.000 0.637 481 P HA 0.075 nan 4.420 nan 0.000 0.250 481 P C -0.241 176.579 177.300 -0.800 0.000 1.239 481 P CA 0.652 63.309 63.100 -0.739 0.000 0.756 481 P CB -0.435 30.691 31.700 -0.956 0.000 1.013 482 F N -1.668 118.278 119.950 -0.007 0.000 2.761 482 F HA 0.287 4.796 4.527 -0.029 0.000 0.367 482 F C 1.651 177.104 175.800 -0.579 0.000 1.386 482 F CA -0.660 57.263 58.000 -0.130 0.000 1.177 482 F CB -0.063 38.959 39.000 0.036 0.000 1.092 482 F HN -0.144 nan 8.300 nan 0.000 0.517 483 E N 1.303 121.024 120.200 -0.798 0.000 2.086 483 E HA -0.288 4.022 4.350 -0.067 0.000 0.200 483 E C 1.581 177.506 176.600 -1.126 0.000 1.012 483 E CA 2.402 57.774 56.400 -1.715 0.000 0.812 483 E CB 0.072 29.133 29.700 -1.066 0.000 0.743 483 E HN 0.363 nan 8.360 nan 0.000 0.453 484 N N -0.017 118.355 118.700 -0.546 0.000 2.205 484 N HA -0.160 4.540 4.740 -0.067 0.000 0.186 484 N C 1.716 177.000 175.510 -0.377 0.000 1.015 484 N CA 1.710 54.546 53.050 -0.357 0.000 0.862 484 N CB -0.224 38.126 38.487 -0.227 0.000 0.986 484 N HN 0.441 nan 8.380 nan 0.000 0.429 485 M N -1.379 118.029 119.600 -0.320 0.000 2.506 485 M HA 0.027 4.467 4.480 -0.067 0.000 0.260 485 M C 1.229 177.525 176.300 -0.008 0.000 1.104 485 M CA 0.275 55.406 55.300 -0.281 0.000 1.112 485 M CB -0.105 32.529 32.600 0.056 0.000 1.401 485 M HN 0.059 nan 8.290 nan 0.000 0.473 486 W N 1.559 122.866 121.300 0.011 0.000 2.290 486 W HA -0.139 4.471 4.660 -0.084 0.000 0.318 486 W C -0.596 175.996 176.519 0.122 0.000 1.248 486 W CA 1.459 58.831 57.345 0.045 0.000 1.263 486 W CB -2.707 26.759 29.460 0.011 0.000 1.147 486 W HN 0.214 nan 8.180 nan 0.000 0.494 487 P HA -0.076 nan 4.420 nan 0.000 0.217 487 P C 1.934 179.370 177.300 0.227 0.000 1.150 487 P CA 2.742 66.060 63.100 0.363 0.000 0.832 487 P CB -0.490 31.337 31.700 0.212 0.000 0.787 488 G N 0.132 108.969 108.800 0.061 0.000 2.433 488 G HA2 -0.244 3.676 3.960 -0.067 0.000 0.216 488 G HA3 -0.244 3.676 3.960 -0.067 0.000 0.216 488 G C 1.545 176.590 174.900 0.243 0.000 1.186 488 G CA 0.697 45.900 45.100 0.171 0.000 0.779 488 G HN 0.208 nan 8.290 nan 0.000 0.543 489 I N -0.196 120.510 120.570 0.227 0.000 2.113 489 I HA -0.249 3.880 4.170 -0.067 0.000 0.242 489 I C 2.440 178.639 176.117 0.135 0.000 1.064 489 I CA 1.535 62.938 61.300 0.173 0.000 1.320 489 I CB -0.349 37.769 38.000 0.196 0.000 1.028 489 I HN 0.173 nan 8.210 nan 0.000 0.406 490 F N 1.194 121.161 119.950 0.028 0.000 2.120 490 F HA -0.252 4.233 4.527 -0.069 0.000 0.300 490 F C 2.316 178.073 175.800 -0.071 0.000 1.095 490 F CA 1.794 59.774 58.000 -0.033 0.000 1.249 490 F CB -0.357 38.641 39.000 -0.003 0.000 0.995 490 F HN -0.193 nan 8.300 nan 0.000 0.480 491 V N -0.437 119.468 119.914 -0.015 0.000 2.261 491 V HA -0.328 3.752 4.120 -0.067 0.000 0.246 491 V C 2.074 177.911 176.094 -0.428 0.000 1.047 491 V CA 2.153 64.303 62.300 -0.250 0.000 1.015 491 V CB -1.400 30.320 31.823 -0.173 0.000 0.642 491 V HN 0.522 nan 8.190 nan 0.000 0.446 492 Y N 0.764 120.865 120.300 -0.332 0.000 2.069 492 Y HA -0.367 4.145 4.550 -0.064 0.000 0.278 492 Y C 2.564 178.292 175.900 -0.286 0.000 1.175 492 Y CA 2.412 60.365 58.100 -0.245 0.000 1.134 492 Y CB -0.353 38.016 38.460 -0.151 0.000 0.965 492 Y HN 0.143 nan 8.280 nan 0.000 0.498 493 M N -1.111 118.267 119.600 -0.371 0.000 2.108 493 M HA -0.253 4.187 4.480 -0.067 0.000 0.261 493 M C 1.987 178.005 176.300 -0.470 0.000 1.066 493 M CA 1.851 56.699 55.300 -0.755 0.000 1.107 493 M CB -0.723 31.308 32.600 -0.948 0.000 1.356 493 M HN 0.218 nan 8.290 nan 0.000 0.406 494 V N -0.502 119.119 119.914 -0.489 0.000 2.407 494 V HA -0.277 3.802 4.120 -0.067 0.000 0.248 494 V C 2.082 178.146 176.094 -0.051 0.000 1.055 494 V CA 1.849 63.959 62.300 -0.318 0.000 1.049 494 V CB -1.113 30.429 31.823 -0.468 0.000 0.662 494 V HN 0.501 nan 8.190 nan 0.000 0.455 495 H N -0.280 118.658 119.070 -0.220 0.000 2.387 495 H HA -0.091 4.426 4.556 -0.066 0.000 0.299 495 H C 2.575 177.799 175.328 -0.174 0.000 1.090 495 H CA 1.153 57.105 56.048 -0.160 0.000 1.332 495 H CB 0.219 29.881 29.762 -0.166 0.000 1.386 495 H HN 0.280 nan 8.280 nan 0.000 0.516 496 R N 0.191 120.603 120.500 -0.147 0.000 2.075 496 R HA 0.015 4.315 4.340 -0.067 0.000 0.226 496 R C 2.375 178.706 176.300 0.051 0.000 1.114 496 R CA 0.714 56.743 56.100 -0.118 0.000 0.972 496 R CB -0.447 29.728 30.300 -0.208 0.000 0.869 496 R HN 0.176 nan 8.270 nan 0.000 0.437 497 S N 0.188 115.964 115.700 0.126 0.000 2.406 497 S HA -0.063 4.367 4.470 -0.067 0.000 0.228 497 S C 1.971 176.683 174.600 0.187 0.000 1.020 497 S CA 1.069 59.390 58.200 0.202 0.000 0.965 497 S CB 0.024 63.322 63.200 0.163 0.000 0.798 497 S HN 0.362 nan 8.310 nan 0.000 0.488 498 C N -0.412 118.964 119.300 0.127 0.000 2.553 498 C HA 0.647 5.067 4.460 -0.067 0.000 0.447 498 C C 1.193 176.238 174.990 0.092 0.000 1.351 498 C CA -0.034 59.068 59.018 0.140 0.000 2.354 498 C CB -0.394 27.477 27.740 0.219 0.000 2.905 498 C HN 0.663 nan 8.230 nan 0.000 0.554 499 G N 0.753 109.587 108.800 0.057 0.000 2.592 499 G HA2 0.060 3.980 3.960 -0.067 0.000 0.685 499 G HA3 0.060 3.980 3.960 -0.067 0.000 0.685 499 G C 0.350 175.202 174.900 -0.079 0.000 1.278 499 G CA 0.179 45.267 45.100 -0.021 0.000 0.822 499 G HN 0.437 nan 8.290 nan 0.000 0.652 500 T N -1.618 112.794 114.554 -0.236 0.000 2.962 500 T HA -0.043 4.267 4.350 -0.067 0.000 0.270 500 T C 2.592 177.193 174.700 -0.165 0.000 1.088 500 T CA 2.447 64.298 62.100 -0.416 0.000 1.127 500 T CB -0.252 68.342 68.868 -0.456 0.000 0.883 500 T HN 1.792 nan 8.240 nan 0.000 0.493 501 S N 0.005 115.649 115.700 -0.094 0.000 2.446 501 S HA -0.024 4.406 4.470 -0.067 0.000 0.225 501 S C 2.267 176.834 174.600 -0.055 0.000 1.016 501 S CA 0.378 58.542 58.200 -0.060 0.000 0.943 501 S CB -1.060 62.106 63.200 -0.055 0.000 0.786 501 S HN 0.627 nan 8.310 nan 0.000 0.508 502 C N 0.833 120.106 119.300 -0.045 0.000 2.425 502 C HA 0.275 4.695 4.460 -0.067 0.000 0.277 502 C C 0.314 175.091 174.990 -0.354 0.000 1.280 502 C CA 0.193 59.115 59.018 -0.159 0.000 1.744 502 C CB -1.288 26.396 27.740 -0.095 0.000 1.989 502 C HN 0.538 nan 8.230 nan 0.000 0.491 503 F N 0.833 120.748 119.950 -0.059 0.000 2.508 503 F HA 0.390 4.878 4.527 -0.065 0.000 0.325 503 F C 0.195 175.961 175.800 -0.058 0.000 1.090 503 F CA -0.694 57.260 58.000 -0.077 0.000 0.945 503 F CB 0.753 39.705 39.000 -0.080 0.000 1.156 503 F HN 0.010 nan 8.300 nan 0.000 0.463 504 E N 3.482 123.736 120.200 0.090 0.000 2.292 504 E HA -0.013 4.296 4.350 -0.067 0.000 0.265 504 E C 0.954 177.585 176.600 0.052 0.000 1.093 504 E CA -0.087 56.335 56.400 0.036 0.000 0.922 504 E CB 0.837 30.528 29.700 -0.015 0.000 1.001 504 E HN 0.606 nan 8.360 nan 0.000 0.444 505 L N 4.699 125.963 121.223 0.069 0.000 2.089 505 L HA -0.287 4.013 4.340 -0.067 0.000 0.213 505 L C 2.090 178.976 176.870 0.027 0.000 1.079 505 L CA 2.083 56.983 54.840 0.100 0.000 0.758 505 L CB -0.270 41.867 42.059 0.129 0.000 0.891 505 L HN 0.614 nan 8.230 nan 0.000 0.433 506 E N -0.868 119.295 120.200 -0.063 0.000 2.031 506 E HA -0.235 4.075 4.350 -0.067 0.000 0.193 506 E C 2.131 178.502 176.600 -0.382 0.000 0.994 506 E CA 1.262 57.492 56.400 -0.283 0.000 0.800 506 E CB -0.012 29.483 29.700 -0.342 0.000 0.752 506 E HN 0.414 nan 8.360 nan 0.000 0.447 507 K N 0.390 120.646 120.400 -0.240 0.000 2.020 507 K HA -0.214 4.066 4.320 -0.067 0.000 0.212 507 K C 2.370 178.894 176.600 -0.126 0.000 1.050 507 K CA 1.122 57.292 56.287 -0.196 0.000 0.929 507 K CB -0.597 31.846 32.500 -0.096 0.000 0.714 507 K HN 0.201 nan 8.250 nan 0.000 0.443 508 L N 1.235 122.431 121.223 -0.044 0.000 2.017 508 L HA -0.207 4.093 4.340 -0.067 0.000 0.208 508 L C 2.467 179.375 176.870 0.063 0.000 1.073 508 L CA 1.662 56.505 54.840 0.005 0.000 0.745 508 L CB -0.454 41.602 42.059 -0.004 0.000 0.894 508 L HN 0.172 nan 8.230 nan 0.000 0.432 509 C N -0.795 118.529 119.300 0.040 0.000 2.422 509 C HA -0.131 4.289 4.460 -0.067 0.000 0.279 509 C C 2.850 177.884 174.990 0.074 0.000 1.305 509 C CA 0.970 60.051 59.018 0.104 0.000 1.757 509 C CB -1.168 26.686 27.740 0.191 0.000 1.962 509 C HN 0.533 nan 8.230 nan 0.000 0.499 510 R N 0.060 120.489 120.500 -0.117 0.000 2.064 510 R HA -0.137 4.163 4.340 -0.067 0.000 0.228 510 R C 2.162 178.348 176.300 -0.191 0.000 1.144 510 R CA 1.883 57.828 56.100 -0.259 0.000 0.932 510 R CB -0.720 29.199 30.300 -0.636 0.000 0.833 510 R HN 0.444 nan 8.270 nan 0.000 0.429 511 F N 1.325 121.091 119.950 -0.307 0.000 2.111 511 F HA -0.298 4.188 4.527 -0.067 0.000 0.300 511 F C 1.840 177.644 175.800 0.006 0.000 1.088 511 F CA 1.893 59.838 58.000 -0.091 0.000 1.243 511 F CB -0.196 38.776 39.000 -0.048 0.000 0.996 511 F HN 0.083 nan 8.300 nan 0.000 0.483 512 I N -0.801 119.808 120.570 0.064 0.000 2.162 512 I HA -0.315 3.814 4.170 -0.067 0.000 0.238 512 I C 2.363 178.408 176.117 -0.119 0.000 1.076 512 I CA 1.021 62.320 61.300 -0.001 0.000 1.353 512 I CB -0.477 37.620 38.000 0.163 0.000 1.063 512 I HN 0.111 nan 8.210 nan 0.000 0.408 513 M N 0.131 119.690 119.600 -0.069 0.000 2.213 513 M HA -0.149 4.290 4.480 -0.067 0.000 0.263 513 M C 2.462 178.665 176.300 -0.162 0.000 1.062 513 M CA 1.536 56.758 55.300 -0.130 0.000 1.105 513 M CB -1.286 31.306 32.600 -0.013 0.000 1.385 513 M HN 0.142 nan 8.290 nan 0.000 0.417 514 S N 0.077 115.727 115.700 -0.084 0.000 2.406 514 S HA -0.044 4.386 4.470 -0.067 0.000 0.228 514 S C 2.127 176.640 174.600 -0.146 0.000 1.020 514 S CA 0.754 58.928 58.200 -0.044 0.000 0.965 514 S CB -0.128 63.175 63.200 0.172 0.000 0.798 514 S HN 0.270 nan 8.310 nan 0.000 0.488 515 V N 2.086 121.860 119.914 -0.233 0.000 2.358 515 V HA -0.151 3.929 4.120 -0.067 0.000 0.246 515 V C 2.388 178.391 176.094 -0.152 0.000 1.047 515 V CA 1.586 63.787 62.300 -0.165 0.000 1.035 515 V CB -0.515 31.205 31.823 -0.172 0.000 0.658 515 V HN 0.438 nan 8.190 nan 0.000 0.452 516 K N 0.398 120.447 120.400 -0.585 0.000 2.089 516 K HA -0.251 4.029 4.320 -0.067 0.000 0.210 516 K C 1.887 178.233 176.600 -0.423 0.000 1.048 516 K CA 1.738 57.379 56.287 -1.078 0.000 0.926 516 K CB -0.121 31.592 32.500 -1.312 0.000 0.714 516 K HN 0.352 nan 8.250 nan 0.000 0.448 517 K N 0.030 120.277 120.400 -0.255 0.000 2.458 517 K HA 0.056 4.336 4.320 -0.067 0.000 0.194 517 K C 0.564 177.131 176.600 -0.056 0.000 1.024 517 K CA 0.048 56.257 56.287 -0.129 0.000 1.108 517 K CB 0.283 32.717 32.500 -0.109 0.000 0.846 517 K HN 0.214 nan 8.250 nan 0.000 0.518 518 N N -0.253 118.433 118.700 -0.024 0.000 2.171 518 N HA 0.034 4.734 4.740 -0.067 0.000 0.212 518 N C -0.551 174.933 175.510 -0.043 0.000 1.184 518 N CA 0.072 53.105 53.050 -0.029 0.000 0.888 518 N CB 0.594 39.037 38.487 -0.074 0.000 1.038 518 N HN 0.050 nan 8.380 nan 0.000 0.517 519 Y N 1.350 121.647 120.300 -0.004 0.000 2.307 519 Y HA 0.296 4.807 4.550 -0.064 0.000 0.324 519 Y C 1.071 176.996 175.900 0.041 0.000 1.238 519 Y CA -0.066 58.066 58.100 0.053 0.000 1.280 519 Y CB 0.914 39.453 38.460 0.131 0.000 1.248 519 Y HN -0.287 nan 8.280 nan 0.000 0.508 520 R N 0.396 121.003 120.500 0.178 0.000 2.700 520 R HA 0.482 4.782 4.340 -0.067 0.000 0.253 520 R C -0.210 176.164 176.300 0.123 0.000 1.091 520 R CA -0.958 55.211 56.100 0.115 0.000 1.104 520 R CB 0.768 31.113 30.300 0.076 0.000 1.202 520 R HN 0.562 nan 8.270 nan 0.000 0.532 521 R N 1.151 121.699 120.500 0.079 0.000 4.141 521 R HA 0.131 4.431 4.340 -0.067 0.000 0.281 521 R C -0.170 176.156 176.300 0.044 0.000 1.608 521 R CA -0.203 55.938 56.100 0.068 0.000 1.426 521 R CB -0.167 30.165 30.300 0.052 0.000 1.432 521 R HN 0.329 nan 8.270 nan 0.000 0.708 522 V N -2.344 117.594 119.914 0.040 0.000 3.083 522 V HA 0.277 4.357 4.120 -0.067 0.000 0.306 522 V C -1.705 174.388 176.094 -0.001 0.000 1.077 522 V CA -1.753 60.548 62.300 0.002 0.000 1.073 522 V CB 1.104 32.923 31.823 -0.008 0.000 1.081 522 V HN 0.070 nan 8.190 nan 0.000 0.474 523 P HA -0.088 nan 4.420 nan 0.000 0.216 523 P C 0.870 178.161 177.300 -0.015 0.000 1.153 523 P CA 1.685 64.771 63.100 -0.023 0.000 0.848 523 P CB 0.005 31.673 31.700 -0.052 0.000 0.787 524 Y N -1.191 118.975 120.300 -0.223 0.000 2.453 524 Y HA 0.170 4.677 4.550 -0.072 0.000 0.273 524 Y C 1.028 176.688 175.900 -0.399 0.000 1.130 524 Y CA 0.572 58.460 58.100 -0.354 0.000 1.271 524 Y CB -0.911 37.221 38.460 -0.546 0.000 1.253 524 Y HN -0.151 nan 8.280 nan 0.000 0.512 525 H N 2.191 120.915 119.070 -0.577 0.000 4.313 525 H HA 0.111 4.628 4.556 -0.064 0.000 0.194 525 H C -0.514 174.680 175.328 -0.223 0.000 1.339 525 H CA 0.251 55.877 56.048 -0.704 0.000 1.317 525 H CB -1.339 27.919 29.762 -0.840 0.000 1.521 525 H HN 0.364 nan 8.280 nan 0.000 0.809 526 N N -1.705 116.927 118.700 -0.114 0.000 2.813 526 N HA -0.037 4.662 4.740 -0.067 0.000 0.320 526 N C 1.107 176.593 175.510 -0.040 0.000 1.315 526 N CA -1.085 52.016 53.050 0.085 0.000 0.871 526 N CB 0.016 38.540 38.487 0.063 0.000 1.241 526 N HN 0.350 nan 8.380 nan 0.000 0.602 527 W N 0.307 121.481 121.300 -0.209 0.000 2.342 527 W HA -0.204 4.416 4.660 -0.067 0.000 0.297 527 W C 1.494 177.723 176.519 -0.482 0.000 1.213 527 W CA 1.757 58.852 57.345 -0.417 0.000 1.251 527 W CB 0.043 29.426 29.460 -0.129 0.000 1.136 527 W HN 0.694 nan 8.180 nan 0.000 0.526 528 K N -0.031 120.070 120.400 -0.499 0.000 1.987 528 K HA -0.365 3.915 4.320 -0.067 0.000 0.216 528 K C 2.120 178.195 176.600 -0.875 0.000 1.051 528 K CA 2.355 58.018 56.287 -1.039 0.000 0.942 528 K CB -1.082 31.036 32.500 -0.637 0.000 0.722 528 K HN 0.191 nan 8.250 nan 0.000 0.444 529 H N -0.183 118.477 119.070 -0.685 0.000 2.357 529 H HA -0.176 4.338 4.556 -0.069 0.000 0.296 529 H C 1.637 176.617 175.328 -0.580 0.000 1.108 529 H CA 2.396 58.056 56.048 -0.646 0.000 1.273 529 H CB -0.291 28.973 29.762 -0.830 0.000 1.367 529 H HN 0.406 nan 8.280 nan 0.000 0.498 530 A N -0.251 122.178 122.820 -0.651 0.000 1.972 530 A HA -0.112 4.168 4.320 -0.067 0.000 0.219 530 A C 2.601 179.760 177.584 -0.709 0.000 1.169 530 A CA 1.786 53.422 52.037 -0.668 0.000 0.635 530 A CB -0.613 17.738 19.000 -1.082 0.000 0.810 530 A HN 0.358 nan 8.150 nan 0.000 0.446 531 V N -0.983 118.371 119.914 -0.934 0.000 2.599 531 V HA -0.125 3.955 4.120 -0.067 0.000 0.245 531 V C 2.584 178.400 176.094 -0.462 0.000 1.046 531 V CA 1.960 63.814 62.300 -0.744 0.000 1.065 531 V CB -1.130 30.117 31.823 -0.961 0.000 0.703 531 V HN 0.548 nan 8.190 nan 0.000 0.464 532 T N 0.884 115.109 114.554 -0.548 0.000 2.635 532 T HA -0.224 4.086 4.350 -0.067 0.000 0.267 532 T C 1.964 176.533 174.700 -0.218 0.000 1.040 532 T CA 2.013 63.904 62.100 -0.348 0.000 1.156 532 T CB -0.372 68.256 68.868 -0.400 0.000 0.863 532 T HN 0.286 nan 8.240 nan 0.000 0.430 533 V N 1.475 121.172 119.914 -0.361 0.000 2.594 533 V HA -0.149 3.931 4.120 -0.067 0.000 0.253 533 V C 2.759 178.759 176.094 -0.156 0.000 1.069 533 V CA 1.557 63.678 62.300 -0.298 0.000 1.082 533 V CB -1.153 30.396 31.823 -0.456 0.000 0.680 533 V HN 0.557 nan 8.190 nan 0.000 0.469 534 A N -0.685 122.074 122.820 -0.102 0.000 1.898 534 A HA -0.209 4.071 4.320 -0.067 0.000 0.214 534 A C 2.262 179.899 177.584 0.087 0.000 1.183 534 A CA 1.476 53.545 52.037 0.055 0.000 0.622 534 A CB -0.801 18.321 19.000 0.203 0.000 0.824 534 A HN 0.691 nan 8.150 nan 0.000 0.444 535 H N -0.651 118.420 119.070 0.002 0.000 2.353 535 H HA -0.185 4.334 4.556 -0.061 0.000 0.300 535 H C 2.234 177.630 175.328 0.114 0.000 1.090 535 H CA 2.045 58.139 56.048 0.078 0.000 1.327 535 H CB -0.512 29.291 29.762 0.068 0.000 1.383 535 H HN 0.480 nan 8.280 nan 0.000 0.508 536 C N 0.988 120.211 119.300 -0.127 0.000 2.432 536 C HA -0.159 4.261 4.460 -0.067 0.000 0.277 536 C C 2.978 177.901 174.990 -0.111 0.000 1.249 536 C CA 1.365 60.304 59.018 -0.132 0.000 1.725 536 C CB -1.196 26.560 27.740 0.026 0.000 2.028 536 C HN 0.691 nan 8.230 nan 0.000 0.477 537 M N -0.149 119.408 119.600 -0.072 0.000 2.202 537 M HA -0.104 4.336 4.480 -0.067 0.000 0.262 537 M C 1.822 178.068 176.300 -0.091 0.000 1.063 537 M CA 1.897 57.150 55.300 -0.077 0.000 1.097 537 M CB -1.233 31.330 32.600 -0.063 0.000 1.382 537 M HN 0.638 nan 8.290 nan 0.000 0.413 538 Y N 0.514 120.684 120.300 -0.217 0.000 2.089 538 Y HA -0.128 4.380 4.550 -0.069 0.000 0.282 538 Y C 2.215 177.943 175.900 -0.286 0.000 1.139 538 Y CA 2.308 60.271 58.100 -0.229 0.000 1.123 538 Y CB -1.134 37.205 38.460 -0.201 0.000 0.980 538 Y HN 0.266 nan 8.280 nan 0.000 0.493 539 A N 0.589 123.062 122.820 -0.579 0.000 1.917 539 A HA -0.210 4.070 4.320 -0.067 0.000 0.219 539 A C 2.338 179.552 177.584 -0.616 0.000 1.182 539 A CA 2.213 53.729 52.037 -0.870 0.000 0.633 539 A CB -1.325 16.953 19.000 -1.203 0.000 0.819 539 A HN 0.624 nan 8.150 nan 0.000 0.448 540 I N -0.616 119.829 120.570 -0.209 0.000 2.286 540 I HA -0.237 3.893 4.170 -0.067 0.000 0.248 540 I C 2.241 178.316 176.117 -0.070 0.000 1.115 540 I CA 1.006 62.335 61.300 0.050 0.000 1.392 540 I CB -0.236 37.803 38.000 0.065 0.000 1.065 540 I HN 0.290 nan 8.210 nan 0.000 0.418 541 L N -0.336 120.765 121.223 -0.203 0.000 2.179 541 L HA -0.125 4.175 4.340 -0.067 0.000 0.208 541 L C 2.678 179.450 176.870 -0.164 0.000 1.096 541 L CA 0.664 55.377 54.840 -0.212 0.000 0.779 541 L CB -0.479 41.425 42.059 -0.258 0.000 0.922 541 L HN 0.271 nan 8.230 nan 0.000 0.443 542 Q N 0.346 119.990 119.800 -0.261 0.000 1.993 542 Q HA -0.152 4.148 4.340 -0.067 0.000 0.202 542 Q C 1.748 177.724 176.000 -0.041 0.000 0.984 542 Q CA 1.317 57.009 55.803 -0.184 0.000 0.837 542 Q CB -0.484 27.981 28.738 -0.456 0.000 0.902 542 Q HN 0.559 nan 8.270 nan 0.000 0.423 543 N N 1.150 119.810 118.700 -0.066 0.000 2.609 543 N HA -0.066 4.634 4.740 -0.067 0.000 0.190 543 N C 0.172 175.737 175.510 0.092 0.000 1.157 543 N CA 0.522 53.593 53.050 0.036 0.000 0.918 543 N CB 0.040 38.594 38.487 0.112 0.000 0.978 543 N HN 0.328 nan 8.380 nan 0.000 0.448 544 N N -0.402 118.366 118.700 0.114 0.000 2.466 544 N HA 0.007 4.706 4.740 -0.067 0.000 0.272 544 N C 0.483 176.108 175.510 0.192 0.000 1.455 544 N CA -0.202 52.947 53.050 0.165 0.000 0.875 544 N CB 0.460 39.105 38.487 0.263 0.000 1.372 544 N HN 0.207 nan 8.380 nan 0.000 0.492 545 H N 1.772 120.890 119.070 0.080 0.000 2.352 545 H HA -0.080 4.436 4.556 -0.067 0.000 0.299 545 H C 1.600 176.974 175.328 0.078 0.000 1.097 545 H CA 2.119 58.213 56.048 0.077 0.000 1.311 545 H CB 0.464 30.237 29.762 0.019 0.000 1.377 545 H HN 0.283 nan 8.280 nan 0.000 0.504 546 T N -1.373 113.283 114.554 0.171 0.000 3.118 546 T HA -0.016 4.294 4.350 -0.067 0.000 0.260 546 T C 1.938 176.633 174.700 -0.007 0.000 1.139 546 T CA 0.425 62.579 62.100 0.090 0.000 1.085 546 T CB -0.186 68.714 68.868 0.052 0.000 0.934 546 T HN 0.056 nan 8.240 nan 0.000 0.518 547 L N -0.816 120.359 121.223 -0.080 0.000 2.529 547 L HA 0.449 4.749 4.340 -0.067 0.000 0.223 547 L C -0.294 176.216 176.870 -0.599 0.000 1.113 547 L CA 0.435 55.072 54.840 -0.338 0.000 0.861 547 L CB 0.016 41.804 42.059 -0.453 0.000 1.012 547 L HN 0.216 nan 8.230 nan 0.000 0.461 548 F N -0.707 119.221 119.950 -0.037 0.000 2.493 548 F HA 0.372 4.860 4.527 -0.066 0.000 0.329 548 F C 0.977 176.749 175.800 -0.047 0.000 1.126 548 F CA -1.257 56.713 58.000 -0.050 0.000 0.937 548 F CB 1.166 40.118 39.000 -0.080 0.000 1.146 548 F HN -0.198 nan 8.300 nan 0.000 0.442 549 T N -1.446 113.191 114.554 0.138 0.000 2.724 549 T HA 0.007 4.317 4.350 -0.067 0.000 0.324 549 T C 0.827 175.580 174.700 0.088 0.000 1.071 549 T CA -0.343 61.809 62.100 0.087 0.000 1.061 549 T CB 0.694 69.602 68.868 0.066 0.000 0.990 549 T HN 0.529 nan 8.240 nan 0.000 0.543 550 D N 0.146 120.588 120.400 0.071 0.000 2.097 550 D HA -0.064 4.535 4.640 -0.067 0.000 0.195 550 D C 1.919 178.267 176.300 0.079 0.000 0.989 550 D CA 0.866 54.909 54.000 0.071 0.000 0.827 550 D CB -0.456 40.377 40.800 0.056 0.000 0.966 550 D HN 0.416 nan 8.370 nan 0.000 0.456 551 L N 1.128 122.393 121.223 0.070 0.000 2.079 551 L HA -0.159 4.141 4.340 -0.067 0.000 0.210 551 L C 1.822 178.747 176.870 0.090 0.000 1.081 551 L CA 1.760 56.645 54.840 0.076 0.000 0.752 551 L CB -0.420 41.666 42.059 0.046 0.000 0.896 551 L HN 0.037 nan 8.230 nan 0.000 0.433 552 E N -1.032 119.221 120.200 0.088 0.000 2.047 552 E HA -0.195 4.115 4.350 -0.067 0.000 0.191 552 E C 2.306 178.938 176.600 0.052 0.000 0.987 552 E CA 1.017 57.468 56.400 0.086 0.000 0.799 552 E CB -0.116 29.677 29.700 0.156 0.000 0.752 552 E HN 0.443 nan 8.360 nan 0.000 0.449 553 R N 1.112 121.637 120.500 0.042 0.000 2.083 553 R HA -0.183 4.117 4.340 -0.067 0.000 0.237 553 R C 2.472 178.808 176.300 0.060 0.000 1.137 553 R CA 1.959 58.053 56.100 -0.009 0.000 0.951 553 R CB -0.305 29.976 30.300 -0.032 0.000 0.851 553 R HN 0.182 nan 8.270 nan 0.000 0.434 554 K N -0.373 120.120 120.400 0.155 0.000 2.097 554 K HA -0.034 4.246 4.320 -0.067 0.000 0.205 554 K C 2.177 178.943 176.600 0.277 0.000 1.050 554 K CA 1.560 58.011 56.287 0.272 0.000 0.938 554 K CB -0.449 32.358 32.500 0.513 0.000 0.718 554 K HN 0.178 nan 8.250 nan 0.000 0.442 555 G N 2.349 111.287 108.800 0.229 0.000 2.459 555 G HA2 -0.216 3.704 3.960 -0.067 0.000 0.217 555 G HA3 -0.216 3.704 3.960 -0.067 0.000 0.217 555 G C 1.591 176.574 174.900 0.137 0.000 1.183 555 G CA 0.837 46.046 45.100 0.182 0.000 0.776 555 G HN 0.159 nan 8.290 nan 0.000 0.552 556 L N -0.242 121.022 121.223 0.068 0.000 2.027 556 L HA 0.025 4.324 4.340 -0.067 0.000 0.206 556 L C 2.962 179.872 176.870 0.066 0.000 1.074 556 L CA 0.550 55.403 54.840 0.021 0.000 0.745 556 L CB -0.347 41.658 42.059 -0.089 0.000 0.898 556 L HN 0.189 nan 8.230 nan 0.000 0.433 557 L N -0.737 120.537 121.223 0.086 0.000 2.046 557 L HA -0.253 4.047 4.340 -0.067 0.000 0.208 557 L C 2.523 179.581 176.870 0.314 0.000 1.077 557 L CA 0.952 55.879 54.840 0.146 0.000 0.747 557 L CB -0.353 41.732 42.059 0.043 0.000 0.896 557 L HN 0.238 nan 8.230 nan 0.000 0.432 558 I N 0.082 120.839 120.570 0.311 0.000 2.202 558 I HA -0.246 3.883 4.170 -0.067 0.000 0.242 558 I C 2.867 179.180 176.117 0.327 0.000 1.091 558 I CA 1.602 63.134 61.300 0.388 0.000 1.368 558 I CB -1.511 36.713 38.000 0.374 0.000 1.058 558 I HN 0.181 nan 8.210 nan 0.000 0.410 559 A N 0.089 123.066 122.820 0.261 0.000 1.917 559 A HA -0.282 3.997 4.320 -0.067 0.000 0.219 559 A C 2.608 180.314 177.584 0.203 0.000 1.182 559 A CA 2.171 54.342 52.037 0.222 0.000 0.633 559 A CB -1.272 17.815 19.000 0.145 0.000 0.819 559 A HN 0.522 nan 8.150 nan 0.000 0.448 560 C N -1.793 117.598 119.300 0.151 0.000 2.429 560 C HA -0.038 4.382 4.460 -0.067 0.000 0.277 560 C C 2.529 177.609 174.990 0.150 0.000 1.262 560 C CA 1.138 60.206 59.018 0.084 0.000 1.733 560 C CB -1.367 26.393 27.740 0.033 0.000 2.010 560 C HN 0.668 nan 8.230 nan 0.000 0.483 561 L N 0.163 121.444 121.223 0.098 0.000 2.141 561 L HA -0.073 4.227 4.340 -0.067 0.000 0.209 561 L C 2.133 179.086 176.870 0.138 0.000 1.094 561 L CA 1.905 56.705 54.840 -0.068 0.000 0.763 561 L CB -0.429 41.405 42.059 -0.375 0.000 0.908 561 L HN 0.400 nan 8.230 nan 0.000 0.437 562 C N -0.699 118.735 119.300 0.225 0.000 2.696 562 C HA 0.050 4.470 4.460 -0.067 0.000 0.264 562 C C 2.507 177.607 174.990 0.184 0.000 1.288 562 C CA 0.127 59.289 59.018 0.240 0.000 1.717 562 C CB -1.481 26.410 27.740 0.251 0.000 1.893 562 C HN 0.674 nan 8.230 nan 0.000 0.577 563 H N 0.238 119.374 119.070 0.111 0.000 2.489 563 H HA -0.070 4.445 4.556 -0.068 0.000 0.293 563 H C -0.045 175.160 175.328 -0.205 0.000 1.066 563 H CA 1.464 57.532 56.048 0.034 0.000 1.305 563 H CB -0.228 29.559 29.762 0.042 0.000 1.386 563 H HN 0.320 nan 8.280 nan 0.000 0.551 564 D N 0.914 120.840 120.400 -0.790 0.000 2.696 564 D HA 0.209 4.809 4.640 -0.067 0.000 0.269 564 D C 0.100 175.852 176.300 -0.913 0.000 1.319 564 D CA -0.357 52.984 54.000 -1.099 0.000 0.826 564 D CB 0.141 40.565 40.800 -0.626 0.000 1.086 564 D HN 0.257 nan 8.370 nan 0.000 0.481 565 L N 1.196 122.032 121.223 -0.645 0.000 2.660 565 L HA -0.071 4.229 4.340 -0.067 0.000 0.272 565 L C 0.408 177.112 176.870 -0.277 0.000 1.194 565 L CA 0.639 55.105 54.840 -0.625 0.000 0.945 565 L CB -0.033 41.879 42.059 -0.246 0.000 1.212 565 L HN 0.137 nan 8.230 nan 0.000 0.490 566 D N 1.183 121.344 120.400 -0.399 0.000 2.775 566 D HA -0.237 4.363 4.640 -0.067 0.000 0.235 566 D C 0.204 176.593 176.300 0.149 0.000 1.120 566 D CA 0.504 54.476 54.000 -0.047 0.000 0.708 566 D CB -0.724 40.125 40.800 0.083 0.000 1.084 566 D HN 0.489 nan 8.370 nan 0.000 0.434 567 H N 0.336 119.410 119.070 0.008 0.000 2.803 567 H HA 0.256 4.773 4.556 -0.065 0.000 0.330 567 H C 1.255 176.572 175.328 -0.018 0.000 1.057 567 H CA 0.293 56.383 56.048 0.070 0.000 1.458 567 H CB 0.838 30.583 29.762 -0.029 0.000 1.470 567 H HN 0.131 nan 8.280 nan 0.000 0.560 568 R N 2.038 122.434 120.500 -0.173 0.000 2.280 568 R HA 0.123 4.423 4.340 -0.067 0.000 0.195 568 R C 1.337 177.452 176.300 -0.310 0.000 0.935 568 R CA 0.674 56.700 56.100 -0.124 0.000 1.033 568 R CB 0.534 30.817 30.300 -0.027 0.000 0.964 568 R HN 0.966 nan 8.270 nan 0.000 0.489 569 G N -0.710 107.959 108.800 -0.218 0.000 2.144 569 G HA2 -0.235 3.685 3.960 -0.067 0.000 0.218 569 G HA3 -0.235 3.685 3.960 -0.067 0.000 0.218 569 G C -0.164 174.390 174.900 -0.576 0.000 0.988 569 G CA -0.593 44.323 45.100 -0.307 0.000 0.659 569 G HN 0.208 nan 8.290 nan 0.000 0.522 570 F N 1.834 121.669 119.950 -0.191 0.000 2.495 570 F HA 0.638 5.126 4.527 -0.064 0.000 0.327 570 F C 1.031 176.747 175.800 -0.139 0.000 1.103 570 F CA -0.471 57.389 58.000 -0.233 0.000 0.949 570 F CB 2.001 40.790 39.000 -0.351 0.000 1.142 570 F HN 0.227 nan 8.300 nan 0.000 0.457 571 S N 1.524 117.327 115.700 0.172 0.000 2.593 571 S HA 0.104 4.534 4.470 -0.067 0.000 0.269 571 S C 0.934 175.593 174.600 0.097 0.000 1.334 571 S CA -0.815 57.471 58.200 0.143 0.000 1.015 571 S CB 0.715 64.007 63.200 0.154 0.000 0.912 571 S HN 0.671 nan 8.310 nan 0.000 0.541 572 N N 1.430 120.178 118.700 0.079 0.000 2.258 572 N HA -0.110 4.590 4.740 -0.067 0.000 0.187 572 N C 1.744 177.273 175.510 0.031 0.000 1.012 572 N CA 1.297 54.376 53.050 0.048 0.000 0.870 572 N CB -0.666 37.860 38.487 0.065 0.000 0.977 572 N HN 0.624 nan 8.380 nan 0.000 0.434 573 S N 0.235 115.960 115.700 0.042 0.000 2.335 573 S HA -0.122 4.307 4.470 -0.067 0.000 0.216 573 S C 1.743 176.291 174.600 -0.088 0.000 1.032 573 S CA 0.558 58.760 58.200 0.003 0.000 1.000 573 S CB -0.495 62.722 63.200 0.029 0.000 0.928 573 S HN 0.399 nan 8.310 nan 0.000 0.434 574 Y N 2.352 122.519 120.300 -0.223 0.000 2.173 574 Y HA -0.259 4.252 4.550 -0.065 0.000 0.282 574 Y C 1.847 177.465 175.900 -0.471 0.000 1.192 574 Y CA 1.628 59.448 58.100 -0.467 0.000 1.176 574 Y CB -0.354 37.919 38.460 -0.312 0.000 0.969 574 Y HN 0.210 nan 8.280 nan 0.000 0.519 575 L N -0.819 120.319 121.223 -0.141 0.000 2.005 575 L HA -0.240 4.060 4.340 -0.067 0.000 0.207 575 L C 2.433 179.222 176.870 -0.134 0.000 1.072 575 L CA 1.778 56.543 54.840 -0.126 0.000 0.744 575 L CB -0.760 41.266 42.059 -0.055 0.000 0.895 575 L HN 0.227 nan 8.230 nan 0.000 0.433 576 Q N -0.146 119.595 119.800 -0.098 0.000 2.096 576 Q HA -0.149 4.151 4.340 -0.067 0.000 0.197 576 Q C 2.261 178.217 176.000 -0.072 0.000 0.964 576 Q CA 1.036 56.805 55.803 -0.058 0.000 0.838 576 Q CB 0.049 28.778 28.738 -0.014 0.000 0.906 576 Q HN 0.307 nan 8.270 nan 0.000 0.444 577 K N 0.119 120.443 120.400 -0.127 0.000 2.020 577 K HA -0.134 4.146 4.320 -0.067 0.000 0.212 577 K C -0.233 176.416 176.600 0.082 0.000 1.050 577 K CA 1.317 57.578 56.287 -0.042 0.000 0.929 577 K CB 0.129 32.556 32.500 -0.121 0.000 0.714 577 K HN 0.199 nan 8.250 nan 0.000 0.443 578 F N -2.390 117.401 119.950 -0.264 0.000 3.130 578 F HA 0.295 4.782 4.527 -0.067 0.000 0.349 578 F C -1.138 174.405 175.800 -0.428 0.000 1.158 578 F CA -0.909 56.913 58.000 -0.298 0.000 1.274 578 F CB 0.598 39.437 39.000 -0.269 0.000 1.594 578 F HN -0.206 nan 8.300 nan 0.000 0.720 579 D N 1.457 121.752 120.400 -0.176 0.000 2.783 579 D HA -0.013 4.587 4.640 -0.067 0.000 0.306 579 D C -0.215 176.048 176.300 -0.061 0.000 1.633 579 D CA -0.098 53.859 54.000 -0.072 0.000 0.796 579 D CB 0.248 41.035 40.800 -0.022 0.000 1.230 579 D HN 0.694 nan 8.370 nan 0.000 0.441 580 H N 1.355 120.323 119.070 -0.171 0.000 3.092 580 H HA -0.044 4.472 4.556 -0.066 0.000 0.332 580 H C -1.405 173.863 175.328 -0.101 0.000 1.029 580 H CA -0.080 55.891 56.048 -0.129 0.000 1.376 580 H CB 1.447 31.130 29.762 -0.131 0.000 1.329 580 H HN -0.036 nan 8.280 nan 0.000 0.598 581 P HA -0.190 nan 4.420 nan 0.000 0.217 581 P C 1.686 178.948 177.300 -0.063 0.000 1.148 581 P CA 1.141 64.152 63.100 -0.148 0.000 0.834 581 P CB 0.148 31.721 31.700 -0.212 0.000 0.783 582 L N -1.549 119.708 121.223 0.057 0.000 2.093 582 L HA -0.122 4.178 4.340 -0.067 0.000 0.208 582 L C 2.401 179.305 176.870 0.057 0.000 1.085 582 L CA 1.399 56.263 54.840 0.040 0.000 0.755 582 L CB -0.894 41.176 42.059 0.018 0.000 0.904 582 L HN -0.047 nan 8.230 nan 0.000 0.435 583 A N -0.300 122.549 122.820 0.049 0.000 1.968 583 A HA -0.027 4.253 4.320 -0.067 0.000 0.217 583 A C 2.362 179.938 177.584 -0.015 0.000 1.169 583 A CA 1.221 53.279 52.037 0.035 0.000 0.638 583 A CB -0.514 18.494 19.000 0.012 0.000 0.812 583 A HN 0.361 nan 8.150 nan 0.000 0.446 584 A N -1.208 121.581 122.820 -0.052 0.000 2.216 584 A HA 0.246 4.526 4.320 -0.067 0.000 0.214 584 A C 1.880 179.381 177.584 -0.139 0.000 1.160 584 A CA 1.096 53.084 52.037 -0.082 0.000 0.725 584 A CB -0.323 18.625 19.000 -0.086 0.000 0.784 584 A HN 0.500 nan 8.150 nan 0.000 0.472 585 L N -2.608 118.482 121.223 -0.221 0.000 2.577 585 L HA 0.311 4.611 4.340 -0.067 0.000 0.225 585 L C -0.508 176.002 176.870 -0.601 0.000 1.053 585 L CA 0.144 54.700 54.840 -0.474 0.000 0.866 585 L CB 0.528 42.171 42.059 -0.693 0.000 1.132 585 L HN 0.403 nan 8.230 nan 0.000 0.486 586 Y N -1.844 118.456 120.300 0.000 0.000 2.477 586 Y HA 0.290 4.800 4.550 -0.067 0.000 0.347 586 Y C 0.701 176.606 175.900 0.007 0.000 0.981 586 Y CA -0.855 57.252 58.100 0.012 0.000 1.033 586 Y CB 1.727 40.200 38.460 0.022 0.000 1.245 586 Y HN -0.136 nan 8.280 nan 0.000 0.455 587 S N -1.140 114.663 115.700 0.171 0.000 2.701 587 S HA 0.271 4.701 4.470 -0.067 0.000 0.242 587 S C 0.072 174.725 174.600 0.088 0.000 1.025 587 S CA -0.100 58.158 58.200 0.097 0.000 1.016 587 S CB 0.504 63.741 63.200 0.061 0.000 0.977 587 S HN 0.653 nan 8.310 nan 0.000 0.546 588 T N 1.117 115.734 114.554 0.104 0.000 3.032 588 T HA 0.484 4.793 4.350 -0.067 0.000 0.312 588 T C -0.867 173.869 174.700 0.060 0.000 1.078 588 T CA 0.042 62.187 62.100 0.075 0.000 1.028 588 T CB 0.991 69.898 68.868 0.065 0.000 1.091 588 T HN 0.341 nan 8.240 nan 0.000 0.457 589 S N 3.388 119.120 115.700 0.052 0.000 3.484 589 S HA -0.180 4.250 4.470 -0.067 0.000 0.384 589 S C 1.449 176.039 174.600 -0.017 0.000 0.932 589 S CA 0.977 59.199 58.200 0.036 0.000 1.293 589 S CB -1.792 61.430 63.200 0.037 0.000 0.919 589 S HN 0.969 nan 8.310 nan 0.000 0.540 590 T N 2.549 117.105 114.554 0.004 0.000 2.502 590 T HA -0.190 4.119 4.350 -0.067 0.000 0.258 590 T C 2.099 176.703 174.700 -0.161 0.000 1.146 590 T CA 1.529 63.622 62.100 -0.013 0.000 1.208 590 T CB -0.220 68.679 68.868 0.051 0.000 0.864 590 T HN 0.466 nan 8.240 nan 0.000 0.402 591 M N 1.000 120.516 119.600 -0.141 0.000 2.143 591 M HA -0.138 4.302 4.480 -0.067 0.000 0.258 591 M C 2.233 178.286 176.300 -0.412 0.000 1.071 591 M CA 1.607 56.714 55.300 -0.322 0.000 1.088 591 M CB -1.293 31.167 32.600 -0.234 0.000 1.360 591 M HN 0.252 nan 8.290 nan 0.000 0.404 592 E N 0.196 120.350 120.200 -0.078 0.000 2.077 592 E HA -0.164 4.146 4.350 -0.067 0.000 0.193 592 E C 2.073 178.666 176.600 -0.011 0.000 0.989 592 E CA 1.159 57.608 56.400 0.081 0.000 0.800 592 E CB -0.259 29.501 29.700 0.100 0.000 0.746 592 E HN 0.586 nan 8.360 nan 0.000 0.452 593 Q N -1.028 118.652 119.800 -0.199 0.000 2.245 593 Q HA -0.127 4.173 4.340 -0.067 0.000 0.201 593 Q C 1.864 177.662 176.000 -0.337 0.000 0.955 593 Q CA 1.203 56.841 55.803 -0.275 0.000 0.870 593 Q CB -0.097 28.331 28.738 -0.516 0.000 0.945 593 Q HN 0.430 nan 8.270 nan 0.000 0.461 594 H N 0.306 119.048 119.070 -0.546 0.000 2.363 594 H HA -0.091 4.425 4.556 -0.067 0.000 0.301 594 H C 1.740 176.993 175.328 -0.124 0.000 1.074 594 H CA 1.585 57.459 56.048 -0.290 0.000 1.354 594 H CB 0.087 29.697 29.762 -0.254 0.000 1.397 594 H HN 0.229 nan 8.280 nan 0.000 0.516 595 H N -1.034 117.907 119.070 -0.214 0.000 2.387 595 H HA -0.130 4.386 4.556 -0.066 0.000 0.299 595 H C 1.837 177.133 175.328 -0.053 0.000 1.090 595 H CA 1.472 57.399 56.048 -0.201 0.000 1.332 595 H CB -0.637 29.102 29.762 -0.039 0.000 1.386 595 H HN 0.436 nan 8.280 nan 0.000 0.516 596 F N 0.977 120.929 119.950 0.003 0.000 2.367 596 F HA -0.054 4.432 4.527 -0.068 0.000 0.298 596 F C 2.646 178.452 175.800 0.010 0.000 1.094 596 F CA 0.880 58.893 58.000 0.022 0.000 1.409 596 F CB -0.240 38.776 39.000 0.026 0.000 1.064 596 F HN -0.017 nan 8.300 nan 0.000 0.528 597 S N -0.124 115.516 115.700 -0.100 0.000 2.359 597 S HA -0.229 4.201 4.470 -0.067 0.000 0.224 597 S C 2.090 176.598 174.600 -0.154 0.000 1.035 597 S CA 1.569 59.699 58.200 -0.117 0.000 1.018 597 S CB -0.374 62.874 63.200 0.080 0.000 0.876 597 S HN 0.490 nan 8.310 nan 0.000 0.448 598 Q N 0.280 119.978 119.800 -0.170 0.000 2.096 598 Q HA -0.094 4.206 4.340 -0.067 0.000 0.204 598 Q C 2.389 178.322 176.000 -0.111 0.000 0.982 598 Q CA 1.988 57.704 55.803 -0.145 0.000 0.850 598 Q CB -1.277 27.336 28.738 -0.209 0.000 0.901 598 Q HN 0.641 nan 8.270 nan 0.000 0.422 599 T N 0.971 115.459 114.554 -0.110 0.000 2.746 599 T HA -0.078 4.231 4.350 -0.067 0.000 0.267 599 T C 2.150 176.816 174.700 -0.057 0.000 1.039 599 T CA 1.327 63.417 62.100 -0.018 0.000 1.142 599 T CB -0.290 68.637 68.868 0.098 0.000 0.866 599 T HN 0.049 nan 8.240 nan 0.000 0.444 600 V N 1.661 121.395 119.914 -0.299 0.000 2.407 600 V HA -0.156 3.924 4.120 -0.067 0.000 0.248 600 V C 2.676 178.741 176.094 -0.050 0.000 1.055 600 V CA 1.729 63.900 62.300 -0.214 0.000 1.049 600 V CB -0.784 30.827 31.823 -0.354 0.000 0.662 600 V HN 0.439 nan 8.190 nan 0.000 0.455 601 S N -0.257 115.403 115.700 -0.067 0.000 2.387 601 S HA 0.025 4.455 4.470 -0.067 0.000 0.226 601 S C 1.876 176.450 174.600 -0.043 0.000 1.026 601 S CA 1.173 59.343 58.200 -0.049 0.000 0.972 601 S CB -0.219 62.939 63.200 -0.070 0.000 0.814 601 S HN 0.505 nan 8.310 nan 0.000 0.477 602 I N 1.188 121.750 120.570 -0.014 0.000 2.315 602 I HA -0.112 4.017 4.170 -0.067 0.000 0.248 602 I C 1.936 178.166 176.117 0.188 0.000 1.117 602 I CA 0.961 62.268 61.300 0.011 0.000 1.404 602 I CB -0.190 37.801 38.000 -0.015 0.000 1.071 602 I HN 0.217 nan 8.210 nan 0.000 0.419 603 L N -0.141 121.251 121.223 0.280 0.000 2.217 603 L HA -0.178 4.122 4.340 -0.067 0.000 0.211 603 L C 2.194 179.220 176.870 0.261 0.000 1.107 603 L CA 1.175 56.236 54.840 0.369 0.000 0.783 603 L CB -0.227 42.067 42.059 0.391 0.000 0.919 603 L HN 0.308 nan 8.230 nan 0.000 0.442 604 Q N -0.558 119.334 119.800 0.153 0.000 2.392 604 Q HA 0.130 4.430 4.340 -0.067 0.000 0.203 604 Q C 0.358 176.391 176.000 0.056 0.000 0.917 604 Q CA -0.142 55.721 55.803 0.100 0.000 0.939 604 Q CB 0.385 29.161 28.738 0.064 0.000 1.063 604 Q HN 0.445 nan 8.270 nan 0.000 0.516 605 L N 1.115 122.354 121.223 0.027 0.000 2.473 605 L HA 0.059 4.358 4.340 -0.067 0.000 0.268 605 L C 0.537 177.454 176.870 0.078 0.000 1.215 605 L CA 0.025 54.841 54.840 -0.039 0.000 0.823 605 L CB 0.212 42.082 42.059 -0.315 0.000 1.099 605 L HN 0.090 nan 8.230 nan 0.000 0.483 606 E N 0.235 120.481 120.200 0.077 0.000 2.316 606 E HA 0.223 4.533 4.350 -0.067 0.000 0.275 606 E C 0.858 177.567 176.600 0.182 0.000 1.029 606 E CA 0.784 57.248 56.400 0.106 0.000 0.871 606 E CB 0.690 30.431 29.700 0.069 0.000 1.022 606 E HN 0.733 nan 8.360 nan 0.000 0.418 607 G N 3.690 112.556 108.800 0.111 0.000 2.196 607 G HA2 -0.342 3.578 3.960 -0.067 0.000 0.268 607 G HA3 -0.342 3.578 3.960 -0.067 0.000 0.268 607 G C 0.532 175.445 174.900 0.022 0.000 0.975 607 G CA 0.976 46.097 45.100 0.035 0.000 0.648 607 G HN 0.766 nan 8.290 nan 0.000 0.538 608 H N -0.394 118.706 119.070 0.049 0.000 2.592 608 H HA 0.201 4.717 4.556 -0.067 0.000 0.265 608 H C 1.375 176.803 175.328 0.166 0.000 0.955 608 H CA 0.323 56.455 56.048 0.140 0.000 1.175 608 H CB 0.319 30.186 29.762 0.175 0.000 1.433 608 H HN 0.316 nan 8.280 nan 0.000 0.537 609 N N 1.845 120.673 118.700 0.214 0.000 2.406 609 N HA -0.029 4.671 4.740 -0.067 0.000 0.265 609 N C 0.997 176.540 175.510 0.055 0.000 1.203 609 N CA 0.055 53.213 53.050 0.180 0.000 0.945 609 N CB 0.333 38.929 38.487 0.182 0.000 1.165 609 N HN 0.481 nan 8.380 nan 0.000 0.485 610 I N -0.066 120.437 120.570 -0.112 0.000 3.419 610 I HA 0.105 4.235 4.170 -0.067 0.000 0.286 610 I C 0.331 176.266 176.117 -0.303 0.000 1.268 610 I CA 0.437 61.588 61.300 -0.247 0.000 1.414 610 I CB -0.187 37.539 38.000 -0.456 0.000 1.074 610 I HN 0.152 nan 8.210 nan 0.000 0.457 611 F N 1.107 121.123 119.950 0.110 0.000 2.693 611 F HA 0.257 4.744 4.527 -0.067 0.000 0.303 611 F C 2.252 178.121 175.800 0.115 0.000 1.097 611 F CA -0.159 57.913 58.000 0.119 0.000 1.330 611 F CB -0.155 38.988 39.000 0.238 0.000 1.067 611 F HN -0.059 nan 8.300 nan 0.000 0.565 612 S N -0.131 115.671 115.700 0.170 0.000 2.392 612 S HA -0.251 4.179 4.470 -0.067 0.000 0.232 612 S C 2.228 176.859 174.600 0.051 0.000 1.041 612 S CA 2.158 60.408 58.200 0.083 0.000 1.026 612 S CB -0.735 62.484 63.200 0.032 0.000 0.845 612 S HN 0.588 nan 8.310 nan 0.000 0.465 613 T N -0.174 114.397 114.554 0.028 0.000 3.215 613 T HA 0.274 4.584 4.350 -0.067 0.000 0.254 613 T C 0.292 175.005 174.700 0.022 0.000 1.149 613 T CA 0.102 62.202 62.100 0.000 0.000 1.042 613 T CB -0.568 68.272 68.868 -0.046 0.000 0.966 613 T HN 0.151 nan 8.240 nan 0.000 0.534 614 L N 1.959 123.229 121.223 0.078 0.000 2.334 614 L HA 0.534 4.834 4.340 -0.067 0.000 0.273 614 L C 0.674 177.593 176.870 0.081 0.000 1.013 614 L CA -1.215 53.681 54.840 0.093 0.000 0.816 614 L CB 1.827 43.986 42.059 0.165 0.000 1.278 614 L HN 0.186 nan 8.230 nan 0.000 0.431 615 S N -0.343 115.393 115.700 0.060 0.000 2.579 615 S HA 0.005 4.435 4.470 -0.067 0.000 0.275 615 S C 1.223 175.868 174.600 0.076 0.000 1.345 615 S CA -0.116 58.111 58.200 0.045 0.000 1.031 615 S CB 1.205 64.424 63.200 0.032 0.000 0.892 615 S HN 0.771 nan 8.310 nan 0.000 0.529 616 S N 1.214 116.941 115.700 0.045 0.000 2.440 616 S HA -0.139 4.291 4.470 -0.067 0.000 0.238 616 S C 1.818 176.479 174.600 0.102 0.000 1.010 616 S CA 1.187 59.428 58.200 0.069 0.000 0.972 616 S CB -0.900 62.309 63.200 0.014 0.000 0.774 616 S HN 0.745 nan 8.310 nan 0.000 0.501 617 S N 1.591 117.331 115.700 0.066 0.000 2.387 617 S HA -0.049 4.381 4.470 -0.067 0.000 0.226 617 S C 1.806 176.437 174.600 0.051 0.000 1.026 617 S CA 1.140 59.370 58.200 0.051 0.000 0.972 617 S CB -0.336 62.883 63.200 0.033 0.000 0.814 617 S HN 0.762 nan 8.310 nan 0.000 0.477 618 E N -1.136 119.102 120.200 0.063 0.000 2.299 618 E HA -0.029 4.281 4.350 -0.067 0.000 0.193 618 E C 1.510 178.127 176.600 0.029 0.000 0.998 618 E CA 0.515 56.941 56.400 0.043 0.000 0.851 618 E CB -0.125 29.605 29.700 0.051 0.000 0.795 618 E HN 0.644 nan 8.360 nan 0.000 0.492 619 Y N 2.662 122.931 120.300 -0.053 0.000 2.220 619 Y HA -0.182 4.328 4.550 -0.067 0.000 0.291 619 Y C 2.278 178.115 175.900 -0.105 0.000 1.129 619 Y CA 1.851 59.890 58.100 -0.103 0.000 1.161 619 Y CB 0.198 38.631 38.460 -0.044 0.000 0.997 619 Y HN 0.044 nan 8.280 nan 0.000 0.522 620 E N -0.463 119.790 120.200 0.088 0.000 2.077 620 E HA -0.285 4.025 4.350 -0.067 0.000 0.193 620 E C 1.908 178.478 176.600 -0.051 0.000 0.989 620 E CA 1.609 58.030 56.400 0.035 0.000 0.800 620 E CB -0.625 29.114 29.700 0.066 0.000 0.746 620 E HN 0.595 nan 8.360 nan 0.000 0.452 621 Q N 0.665 120.432 119.800 -0.056 0.000 2.084 621 Q HA -0.119 4.181 4.340 -0.067 0.000 0.202 621 Q C 2.451 178.382 176.000 -0.115 0.000 0.978 621 Q CA 1.719 57.485 55.803 -0.062 0.000 0.844 621 Q CB -0.135 28.580 28.738 -0.038 0.000 0.898 621 Q HN 0.261 nan 8.270 nan 0.000 0.426 622 V N 0.628 120.411 119.914 -0.219 0.000 2.488 622 V HA -0.143 3.937 4.120 -0.067 0.000 0.246 622 V C 1.887 177.804 176.094 -0.296 0.000 1.046 622 V CA 1.089 63.216 62.300 -0.288 0.000 1.053 622 V CB -0.167 31.367 31.823 -0.481 0.000 0.679 622 V HN 0.344 nan 8.190 nan 0.000 0.458 623 L N 0.076 121.086 121.223 -0.355 0.000 2.141 623 L HA -0.146 4.154 4.340 -0.067 0.000 0.209 623 L C 2.545 179.386 176.870 -0.048 0.000 1.094 623 L CA 2.011 56.765 54.840 -0.144 0.000 0.763 623 L CB -0.579 41.412 42.059 -0.112 0.000 0.908 623 L HN 0.452 nan 8.230 nan 0.000 0.437 624 E N 1.077 121.227 120.200 -0.083 0.000 2.077 624 E HA -0.203 4.107 4.350 -0.067 0.000 0.193 624 E C 2.103 178.643 176.600 -0.101 0.000 0.989 624 E CA 1.278 57.630 56.400 -0.081 0.000 0.800 624 E CB -0.126 29.544 29.700 -0.049 0.000 0.746 624 E HN 0.386 nan 8.360 nan 0.000 0.452 625 I N 0.175 120.697 120.570 -0.080 0.000 2.179 625 I HA -0.266 3.864 4.170 -0.067 0.000 0.242 625 I C 2.203 178.284 176.117 -0.060 0.000 1.088 625 I CA 1.153 62.422 61.300 -0.053 0.000 1.357 625 I CB -0.223 37.761 38.000 -0.027 0.000 1.051 625 I HN 0.186 nan 8.210 nan 0.000 0.409 626 I N 0.009 120.548 120.570 -0.051 0.000 2.315 626 I HA -0.251 3.879 4.170 -0.067 0.000 0.248 626 I C 2.738 178.746 176.117 -0.181 0.000 1.117 626 I CA 1.039 62.340 61.300 0.003 0.000 1.404 626 I CB -0.411 37.686 38.000 0.162 0.000 1.071 626 I HN 0.167 nan 8.210 nan 0.000 0.419 627 R N 1.643 121.852 120.500 -0.486 0.000 2.070 627 R HA -0.188 4.112 4.340 -0.067 0.000 0.233 627 R C 2.280 178.300 176.300 -0.466 0.000 1.137 627 R CA 1.660 57.141 56.100 -1.031 0.000 0.945 627 R CB -0.065 29.597 30.300 -1.064 0.000 0.845 627 R HN 0.218 nan 8.270 nan 0.000 0.430 628 K N -0.001 120.243 120.400 -0.260 0.000 2.063 628 K HA -0.129 4.151 4.320 -0.067 0.000 0.208 628 K C 2.127 178.674 176.600 -0.087 0.000 1.048 628 K CA 1.576 57.782 56.287 -0.134 0.000 0.928 628 K CB -0.208 32.246 32.500 -0.077 0.000 0.713 628 K HN 0.261 nan 8.250 nan 0.000 0.442 629 A N 1.364 124.139 122.820 -0.075 0.000 1.883 629 A HA -0.168 4.112 4.320 -0.067 0.000 0.217 629 A C 2.116 179.698 177.584 -0.003 0.000 1.186 629 A CA 1.493 53.512 52.037 -0.029 0.000 0.624 629 A CB -0.627 18.366 19.000 -0.011 0.000 0.822 629 A HN 0.211 nan 8.150 nan 0.000 0.444 630 I N -0.135 120.433 120.570 -0.003 0.000 2.546 630 I HA -0.153 3.977 4.170 -0.067 0.000 0.255 630 I C 1.893 178.055 176.117 0.074 0.000 1.163 630 I CA 0.500 61.850 61.300 0.084 0.000 1.457 630 I CB -0.223 37.869 38.000 0.153 0.000 1.092 630 I HN 0.239 nan 8.210 nan 0.000 0.434 631 I N 1.274 121.839 120.570 -0.008 0.000 2.353 631 I HA -0.162 3.968 4.170 -0.067 0.000 0.248 631 I C 2.838 178.979 176.117 0.040 0.000 1.119 631 I CA 1.222 62.527 61.300 0.009 0.000 1.417 631 I CB -1.402 36.572 38.000 -0.045 0.000 1.078 631 I HN 0.135 nan 8.210 nan 0.000 0.421 632 A N 1.036 123.871 122.820 0.026 0.000 2.070 632 A HA -0.194 4.086 4.320 -0.067 0.000 0.220 632 A C 2.292 179.911 177.584 0.058 0.000 1.159 632 A CA 2.076 54.136 52.037 0.038 0.000 0.656 632 A CB -1.082 17.928 19.000 0.018 0.000 0.800 632 A HN 0.565 nan 8.150 nan 0.000 0.453 633 T N -2.153 112.447 114.554 0.077 0.000 3.072 633 T HA -0.048 4.262 4.350 -0.067 0.000 0.266 633 T C 0.546 175.329 174.700 0.139 0.000 1.127 633 T CA 0.628 62.792 62.100 0.106 0.000 1.107 633 T CB -0.595 68.390 68.868 0.196 0.000 0.910 633 T HN 0.375 nan 8.240 nan 0.000 0.513 634 D N 0.872 121.353 120.400 0.136 0.000 2.363 634 D HA 0.093 4.693 4.640 -0.067 0.000 0.263 634 D C 0.958 177.351 176.300 0.155 0.000 1.258 634 D CA -0.406 53.684 54.000 0.150 0.000 0.907 634 D CB 0.553 41.431 40.800 0.129 0.000 1.107 634 D HN 0.038 nan 8.370 nan 0.000 0.495 635 L N 4.977 126.300 121.223 0.168 0.000 2.083 635 L HA -0.029 4.271 4.340 -0.067 0.000 0.209 635 L C 2.146 179.192 176.870 0.293 0.000 1.083 635 L CA 1.981 56.914 54.840 0.155 0.000 0.752 635 L CB -0.703 41.453 42.059 0.161 0.000 0.899 635 L HN 0.600 nan 8.230 nan 0.000 0.433 636 A N -0.980 122.043 122.820 0.338 0.000 1.978 636 A HA -0.225 4.055 4.320 -0.067 0.000 0.220 636 A C 2.308 180.120 177.584 0.381 0.000 1.170 636 A CA 2.017 54.303 52.037 0.415 0.000 0.636 636 A CB -0.833 18.312 19.000 0.241 0.000 0.810 636 A HN 0.467 nan 8.150 nan 0.000 0.448 637 L N -1.561 119.811 121.223 0.248 0.000 2.418 637 L HA -0.023 4.277 4.340 -0.067 0.000 0.218 637 L C 2.285 179.245 176.870 0.149 0.000 1.125 637 L CA 0.931 55.874 54.840 0.171 0.000 0.835 637 L CB -0.223 41.908 42.059 0.121 0.000 0.953 637 L HN 0.664 nan 8.230 nan 0.000 0.454 638 Y N -0.709 119.592 120.300 0.003 0.000 2.200 638 Y HA -0.234 4.277 4.550 -0.065 0.000 0.290 638 Y C 1.813 177.644 175.900 -0.116 0.000 1.137 638 Y CA 1.318 59.340 58.100 -0.131 0.000 1.163 638 Y CB -0.604 37.681 38.460 -0.292 0.000 0.988 638 Y HN 0.061 nan 8.280 nan 0.000 0.518 639 F N 1.136 120.763 119.950 -0.538 0.000 2.065 639 F HA -0.137 4.350 4.527 -0.067 0.000 0.298 639 F C 2.767 178.306 175.800 -0.435 0.000 1.112 639 F CA 1.960 59.548 58.000 -0.688 0.000 1.212 639 F CB -1.132 37.707 39.000 -0.267 0.000 0.975 639 F HN 0.178 nan 8.300 nan 0.000 0.476 640 G N -0.839 107.945 108.800 -0.026 0.000 2.432 640 G HA2 -0.288 3.632 3.960 -0.067 0.000 0.219 640 G HA3 -0.288 3.632 3.960 -0.067 0.000 0.219 640 G C 1.523 176.376 174.900 -0.078 0.000 1.135 640 G CA 0.910 45.986 45.100 -0.039 0.000 0.767 640 G HN 0.417 nan 8.290 nan 0.000 0.550 641 N N 0.656 119.295 118.700 -0.103 0.000 2.080 641 N HA -0.141 4.559 4.740 -0.067 0.000 0.189 641 N C 2.287 177.729 175.510 -0.114 0.000 1.036 641 N CA 1.003 54.004 53.050 -0.082 0.000 0.846 641 N CB -0.254 38.209 38.487 -0.041 0.000 1.015 641 N HN 0.191 nan 8.380 nan 0.000 0.423 642 R N 1.789 122.159 120.500 -0.216 0.000 2.096 642 R HA -0.099 4.201 4.340 -0.067 0.000 0.235 642 R C 1.988 178.208 176.300 -0.134 0.000 1.127 642 R CA 1.283 57.271 56.100 -0.186 0.000 0.968 642 R CB -0.394 29.715 30.300 -0.319 0.000 0.861 642 R HN 0.250 nan 8.270 nan 0.000 0.440 643 K N -0.088 120.225 120.400 -0.146 0.000 2.148 643 K HA -0.098 4.181 4.320 -0.067 0.000 0.204 643 K C 2.076 178.646 176.600 -0.050 0.000 1.050 643 K CA 0.937 57.178 56.287 -0.077 0.000 0.942 643 K CB 0.134 32.597 32.500 -0.062 0.000 0.724 643 K HN 0.127 nan 8.250 nan 0.000 0.446 644 Q N 0.492 120.257 119.800 -0.057 0.000 2.230 644 Q HA -0.048 4.251 4.340 -0.067 0.000 0.202 644 Q C 2.042 178.008 176.000 -0.056 0.000 0.963 644 Q CA 0.883 56.658 55.803 -0.046 0.000 0.866 644 Q CB 0.100 28.813 28.738 -0.041 0.000 0.931 644 Q HN 0.360 nan 8.270 nan 0.000 0.452 645 L N 0.157 121.344 121.223 -0.060 0.000 2.131 645 L HA -0.150 4.150 4.340 -0.067 0.000 0.206 645 L C 2.329 179.199 176.870 0.001 0.000 1.087 645 L CA 0.755 55.562 54.840 -0.055 0.000 0.767 645 L CB -0.192 41.835 42.059 -0.054 0.000 0.917 645 L HN 0.143 nan 8.230 nan 0.000 0.441 646 E N 0.838 121.040 120.200 0.004 0.000 2.035 646 E HA -0.333 3.977 4.350 -0.067 0.000 0.204 646 E C 1.911 178.552 176.600 0.068 0.000 1.025 646 E CA 2.061 58.490 56.400 0.049 0.000 0.835 646 E CB -0.082 29.628 29.700 0.017 0.000 0.764 646 E HN 0.399 nan 8.360 nan 0.000 0.457 647 E N 0.201 120.414 120.200 0.021 0.000 2.070 647 E HA -0.248 4.062 4.350 -0.067 0.000 0.197 647 E C 2.097 178.699 176.600 0.003 0.000 1.004 647 E CA 2.249 58.653 56.400 0.007 0.000 0.805 647 E CB -0.478 29.218 29.700 -0.006 0.000 0.744 647 E HN 0.461 nan 8.360 nan 0.000 0.451 648 M N -0.793 118.805 119.600 -0.004 0.000 2.065 648 M HA -0.144 4.296 4.480 -0.067 0.000 0.259 648 M C 2.312 178.627 176.300 0.026 0.000 1.069 648 M CA 2.124 57.414 55.300 -0.017 0.000 1.110 648 M CB -0.647 31.885 32.600 -0.113 0.000 1.328 648 M HN 0.283 nan 8.290 nan 0.000 0.405 649 Y N 1.195 121.466 120.300 -0.048 0.000 2.114 649 Y HA -0.271 4.240 4.550 -0.066 0.000 0.284 649 Y C 2.307 178.198 175.900 -0.015 0.000 1.143 649 Y CA 1.858 59.942 58.100 -0.027 0.000 1.135 649 Y CB -0.631 37.814 38.460 -0.025 0.000 0.980 649 Y HN 0.239 nan 8.280 nan 0.000 0.499 650 Q N -0.523 119.114 119.800 -0.272 0.000 2.096 650 Q HA -0.190 4.110 4.340 -0.067 0.000 0.204 650 Q C 2.186 178.033 176.000 -0.255 0.000 0.982 650 Q CA 2.662 58.255 55.803 -0.349 0.000 0.850 650 Q CB -0.384 28.297 28.738 -0.094 0.000 0.901 650 Q HN 0.708 nan 8.270 nan 0.000 0.422 651 T N -3.967 110.502 114.554 -0.141 0.000 3.067 651 T HA 0.172 4.481 4.350 -0.067 0.000 0.261 651 T C 1.407 176.053 174.700 -0.090 0.000 1.110 651 T CA 0.680 62.724 62.100 -0.092 0.000 1.113 651 T CB 0.342 69.182 68.868 -0.046 0.000 0.917 651 T HN 0.486 nan 8.240 nan 0.000 0.499 652 G N 1.248 109.983 108.800 -0.109 0.000 2.157 652 G HA2 -0.322 3.598 3.960 -0.067 0.000 0.248 652 G HA3 -0.322 3.598 3.960 -0.067 0.000 0.248 652 G C 0.999 175.895 174.900 -0.005 0.000 0.979 652 G CA 0.720 45.779 45.100 -0.068 0.000 0.650 652 G HN 1.155 nan 8.290 nan 0.000 0.529 653 S N -0.967 114.739 115.700 0.010 0.000 2.603 653 S HA 0.444 4.874 4.470 -0.067 0.000 0.220 653 S C 0.991 175.672 174.600 0.135 0.000 0.967 653 S CA 0.578 58.813 58.200 0.059 0.000 0.920 653 S CB 0.400 63.630 63.200 0.050 0.000 0.773 653 S HN 1.143 nan 8.310 nan 0.000 0.529 654 L N 3.291 124.573 121.223 0.097 0.000 2.360 654 L HA 0.418 4.718 4.340 -0.067 0.000 0.276 654 L C -0.204 176.792 176.870 0.210 0.000 1.121 654 L CA 0.224 55.143 54.840 0.130 0.000 0.845 654 L CB 0.545 42.653 42.059 0.081 0.000 1.143 654 L HN 0.348 nan 8.230 nan 0.000 0.452 655 N N 5.313 124.254 118.700 0.402 0.000 2.500 655 N HA 0.119 4.819 4.740 -0.067 0.000 0.291 655 N C -0.058 175.558 175.510 0.177 0.000 1.092 655 N CA -0.665 52.499 53.050 0.189 0.000 0.890 655 N CB 1.304 39.819 38.487 0.047 0.000 1.466 655 N HN 0.647 nan 8.380 nan 0.000 0.507 656 L N 2.773 124.049 121.223 0.087 0.000 2.552 656 L HA 0.057 4.357 4.340 -0.067 0.000 0.227 656 L C 1.449 178.317 176.870 -0.004 0.000 1.146 656 L CA 0.562 55.428 54.840 0.044 0.000 0.858 656 L CB -0.695 41.353 42.059 -0.017 0.000 0.969 656 L HN 0.593 nan 8.230 nan 0.000 0.451 657 N N 0.351 119.038 118.700 -0.022 0.000 2.354 657 N HA -0.117 4.583 4.740 -0.067 0.000 0.179 657 N C 0.869 176.340 175.510 -0.065 0.000 1.021 657 N CA 0.180 53.206 53.050 -0.041 0.000 0.887 657 N CB -0.115 38.349 38.487 -0.039 0.000 0.974 657 N HN 0.430 nan 8.380 nan 0.000 0.437 658 N N 1.408 120.035 118.700 -0.121 0.000 2.468 658 N HA -0.085 4.615 4.740 -0.067 0.000 0.265 658 N C 1.127 176.577 175.510 -0.100 0.000 1.199 658 N CA -0.224 52.694 53.050 -0.219 0.000 0.928 658 N CB 0.839 38.938 38.487 -0.646 0.000 1.059 658 N HN -0.086 nan 8.380 nan 0.000 0.467 659 Q N 2.302 122.065 119.800 -0.062 0.000 1.993 659 Q HA -0.172 4.128 4.340 -0.067 0.000 0.202 659 Q C 1.713 177.738 176.000 0.042 0.000 0.984 659 Q CA 2.293 58.094 55.803 -0.003 0.000 0.837 659 Q CB -0.446 28.288 28.738 -0.006 0.000 0.902 659 Q HN 0.790 nan 8.270 nan 0.000 0.423 660 S N -1.026 114.701 115.700 0.046 0.000 2.584 660 S HA -0.135 4.295 4.470 -0.067 0.000 0.240 660 S C 1.401 176.131 174.600 0.215 0.000 0.975 660 S CA 0.889 59.151 58.200 0.103 0.000 0.949 660 S CB -0.547 62.708 63.200 0.091 0.000 0.761 660 S HN 0.523 nan 8.310 nan 0.000 0.536 661 H N 1.052 120.131 119.070 0.015 0.000 2.388 661 H HA 0.194 4.710 4.556 -0.067 0.000 0.304 661 H C 2.452 177.796 175.328 0.027 0.000 1.049 661 H CA 0.539 56.599 56.048 0.019 0.000 1.371 661 H CB 0.159 29.930 29.762 0.015 0.000 1.436 661 H HN 0.379 nan 8.280 nan 0.000 0.544 662 R N 1.045 121.644 120.500 0.165 0.000 2.094 662 R HA -0.148 4.152 4.340 -0.067 0.000 0.239 662 R C 1.690 178.056 176.300 0.109 0.000 1.137 662 R CA 1.823 57.995 56.100 0.118 0.000 0.943 662 R CB -0.341 30.015 30.300 0.094 0.000 0.850 662 R HN 0.322 nan 8.270 nan 0.000 0.433 663 D N 0.158 120.611 120.400 0.088 0.000 2.172 663 D HA -0.171 4.429 4.640 -0.067 0.000 0.196 663 D C 2.002 178.334 176.300 0.053 0.000 0.999 663 D CA 1.287 55.324 54.000 0.061 0.000 0.856 663 D CB -0.183 40.645 40.800 0.048 0.000 0.934 663 D HN 0.242 nan 8.370 nan 0.000 0.453 664 R N 0.171 120.705 120.500 0.056 0.000 2.055 664 R HA -0.025 4.275 4.340 -0.067 0.000 0.228 664 R C 2.460 178.779 176.300 0.030 0.000 1.143 664 R CA 0.691 56.808 56.100 0.028 0.000 0.945 664 R CB -0.689 29.608 30.300 -0.005 0.000 0.841 664 R HN 0.101 nan 8.270 nan 0.000 0.429 665 V N 1.843 121.784 119.914 0.046 0.000 2.282 665 V HA -0.282 3.798 4.120 -0.067 0.000 0.249 665 V C 2.367 178.509 176.094 0.080 0.000 1.057 665 V CA 1.893 64.230 62.300 0.061 0.000 1.032 665 V CB -0.448 31.429 31.823 0.090 0.000 0.645 665 V HN 0.283 nan 8.190 nan 0.000 0.447 666 I N 0.540 121.170 120.570 0.101 0.000 2.208 666 I HA -0.227 3.903 4.170 -0.067 0.000 0.245 666 I C 2.579 178.709 176.117 0.021 0.000 1.097 666 I CA 1.754 63.095 61.300 0.068 0.000 1.363 666 I CB -0.911 37.135 38.000 0.077 0.000 1.051 666 I HN 0.417 nan 8.210 nan 0.000 0.413 667 G N 0.799 109.614 108.800 0.026 0.000 2.476 667 G HA2 -0.299 3.621 3.960 -0.067 0.000 0.218 667 G HA3 -0.299 3.621 3.960 -0.067 0.000 0.218 667 G C 1.627 176.535 174.900 0.014 0.000 1.164 667 G CA 0.873 45.984 45.100 0.018 0.000 0.768 667 G HN 0.286 nan 8.290 nan 0.000 0.560 668 L N 0.113 121.348 121.223 0.020 0.000 2.141 668 L HA 0.177 4.477 4.340 -0.067 0.000 0.209 668 L C 2.885 179.736 176.870 -0.032 0.000 1.094 668 L CA 1.348 56.193 54.840 0.008 0.000 0.763 668 L CB -0.267 41.801 42.059 0.015 0.000 0.908 668 L HN 0.251 nan 8.230 nan 0.000 0.437 669 M N -1.957 117.634 119.600 -0.015 0.000 2.067 669 M HA -0.256 4.184 4.480 -0.067 0.000 0.260 669 M C 2.155 178.417 176.300 -0.062 0.000 1.069 669 M CA 1.735 57.018 55.300 -0.029 0.000 1.117 669 M CB -0.366 32.209 32.600 -0.041 0.000 1.334 669 M HN 0.214 nan 8.290 nan 0.000 0.407 670 M N -0.297 119.261 119.600 -0.070 0.000 2.082 670 M HA -0.174 4.266 4.480 -0.067 0.000 0.258 670 M C 2.220 178.446 176.300 -0.124 0.000 1.069 670 M CA 1.979 57.220 55.300 -0.099 0.000 1.102 670 M CB -1.839 30.719 32.600 -0.070 0.000 1.336 670 M HN 0.307 nan 8.290 nan 0.000 0.404 671 T N 1.067 115.549 114.554 -0.119 0.000 2.720 671 T HA -0.093 4.216 4.350 -0.067 0.000 0.268 671 T C 1.944 176.499 174.700 -0.241 0.000 1.037 671 T CA 1.694 63.673 62.100 -0.202 0.000 1.144 671 T CB -0.450 68.245 68.868 -0.288 0.000 0.864 671 T HN 0.497 nan 8.240 nan 0.000 0.444 672 A N 0.957 123.660 122.820 -0.196 0.000 1.858 672 A HA -0.129 4.151 4.320 -0.067 0.000 0.216 672 A C 2.741 180.351 177.584 0.043 0.000 1.190 672 A CA 1.657 53.619 52.037 -0.124 0.000 0.617 672 A CB -1.370 17.650 19.000 0.033 0.000 0.827 672 A HN 0.656 nan 8.150 nan 0.000 0.443 673 C N -0.610 118.683 119.300 -0.011 0.000 2.413 673 C HA -0.106 4.314 4.460 -0.067 0.000 0.276 673 C C 2.465 177.399 174.990 -0.093 0.000 1.248 673 C CA 1.104 60.099 59.018 -0.039 0.000 1.742 673 C CB -1.321 26.355 27.740 -0.108 0.000 2.017 673 C HN 0.699 nan 8.230 nan 0.000 0.481 674 D N 0.662 120.979 120.400 -0.140 0.000 2.158 674 D HA -0.109 4.491 4.640 -0.067 0.000 0.197 674 D C 1.708 178.031 176.300 0.039 0.000 0.995 674 D CA 1.226 55.166 54.000 -0.101 0.000 0.846 674 D CB -0.175 40.585 40.800 -0.067 0.000 0.941 674 D HN 0.486 nan 8.370 nan 0.000 0.456 675 L N 0.104 121.349 121.223 0.036 0.000 2.616 675 L HA 0.107 4.407 4.340 -0.067 0.000 0.229 675 L C 2.466 179.441 176.870 0.174 0.000 1.110 675 L CA 0.137 55.043 54.840 0.110 0.000 0.884 675 L CB -0.081 42.005 42.059 0.046 0.000 1.115 675 L HN 0.199 nan 8.230 nan 0.000 0.481 676 C N -1.667 117.731 119.300 0.162 0.000 2.388 676 C HA -0.200 4.220 4.460 -0.067 0.000 0.299 676 C C 3.014 178.074 174.990 0.117 0.000 1.390 676 C CA 0.699 59.813 59.018 0.161 0.000 1.808 676 C CB -1.394 26.414 27.740 0.114 0.000 1.831 676 C HN 0.603 nan 8.230 nan 0.000 0.548 677 S N 1.409 117.176 115.700 0.112 0.000 2.420 677 S HA -0.165 4.264 4.470 -0.067 0.000 0.237 677 S C 1.597 176.293 174.600 0.159 0.000 1.023 677 S CA 2.010 60.277 58.200 0.112 0.000 0.991 677 S CB -0.638 62.635 63.200 0.123 0.000 0.792 677 S HN 1.366 nan 8.310 nan 0.000 0.488 678 V N 0.225 120.249 119.914 0.183 0.000 3.633 678 V HA 0.326 4.406 4.120 -0.067 0.000 0.283 678 V C 1.538 177.739 176.094 0.179 0.000 1.305 678 V CA 0.973 63.417 62.300 0.241 0.000 1.153 678 V CB -0.796 31.051 31.823 0.041 0.000 0.950 678 V HN 0.670 nan 8.190 nan 0.000 0.432 679 T N -3.693 110.921 114.554 0.100 0.000 3.040 679 T HA 0.327 4.637 4.350 -0.067 0.000 0.266 679 T C 0.698 175.463 174.700 0.109 0.000 1.005 679 T CA -0.434 61.678 62.100 0.020 0.000 0.906 679 T CB 0.245 69.032 68.868 -0.134 0.000 1.082 679 T HN 0.341 nan 8.240 nan 0.000 0.531 680 K N 0.999 121.481 120.400 0.136 0.000 2.179 680 K HA 0.477 4.757 4.320 -0.067 0.000 0.238 680 K C 0.150 176.831 176.600 0.136 0.000 1.033 680 K CA -0.986 55.387 56.287 0.143 0.000 0.926 680 K CB 0.374 32.922 32.500 0.080 0.000 1.151 680 K HN 0.077 nan 8.250 nan 0.000 0.492 681 L N 1.282 122.573 121.223 0.115 0.000 2.452 681 L HA 0.023 4.323 4.340 -0.067 0.000 0.267 681 L C 1.904 178.842 176.870 0.113 0.000 1.188 681 L CA 0.248 55.145 54.840 0.095 0.000 0.821 681 L CB -0.219 41.879 42.059 0.065 0.000 1.102 681 L HN 0.716 nan 8.230 nan 0.000 0.470 682 W N 4.516 125.781 121.300 -0.059 0.000 2.302 682 W HA -0.225 4.413 4.660 -0.036 0.000 0.320 682 W C -0.867 175.589 176.519 -0.104 0.000 1.241 682 W CA 1.727 59.007 57.345 -0.109 0.000 1.264 682 W CB -0.905 28.466 29.460 -0.148 0.000 1.154 682 W HN 0.506 nan 8.180 nan 0.000 0.483 683 P HA -0.173 nan 4.420 nan 0.000 0.217 683 P C 1.839 178.932 177.300 -0.344 0.000 1.150 683 P CA 1.812 64.675 63.100 -0.396 0.000 0.832 683 P CB -0.283 31.321 31.700 -0.160 0.000 0.787 684 V N -0.594 119.198 119.914 -0.202 0.000 2.270 684 V HA -0.228 3.852 4.120 -0.067 0.000 0.245 684 V C 2.434 178.431 176.094 -0.162 0.000 1.043 684 V CA 2.506 64.716 62.300 -0.150 0.000 1.014 684 V CB -1.778 29.997 31.823 -0.079 0.000 0.645 684 V HN 0.153 nan 8.190 nan 0.000 0.447 685 T N -0.765 113.707 114.554 -0.136 0.000 2.759 685 T HA -0.262 4.047 4.350 -0.067 0.000 0.269 685 T C 1.989 176.585 174.700 -0.174 0.000 1.042 685 T CA 1.846 63.914 62.100 -0.052 0.000 1.140 685 T CB -0.228 68.720 68.868 0.134 0.000 0.864 685 T HN 0.392 nan 8.240 nan 0.000 0.455 686 K N 0.269 120.316 120.400 -0.588 0.000 2.032 686 K HA -0.061 4.219 4.320 -0.067 0.000 0.209 686 K C 2.127 178.576 176.600 -0.252 0.000 1.048 686 K CA 1.240 57.124 56.287 -0.672 0.000 0.927 686 K CB -0.201 31.655 32.500 -1.072 0.000 0.712 686 K HN 0.323 nan 8.250 nan 0.000 0.441 687 L N -0.208 120.882 121.223 -0.221 0.000 2.095 687 L HA -0.111 4.189 4.340 -0.067 0.000 0.204 687 L C 2.301 179.125 176.870 -0.075 0.000 1.080 687 L CA 1.166 55.931 54.840 -0.125 0.000 0.759 687 L CB -0.477 41.508 42.059 -0.123 0.000 0.914 687 L HN 0.186 nan 8.230 nan 0.000 0.439 688 T N 0.167 114.682 114.554 -0.064 0.000 2.849 688 T HA -0.177 4.133 4.350 -0.067 0.000 0.270 688 T C 2.010 176.659 174.700 -0.086 0.000 1.066 688 T CA 1.177 63.253 62.100 -0.040 0.000 1.130 688 T CB -0.240 68.628 68.868 -0.001 0.000 0.864 688 T HN 0.434 nan 8.240 nan 0.000 0.481 689 A N 2.237 125.045 122.820 -0.021 0.000 1.933 689 A HA -0.162 4.118 4.320 -0.067 0.000 0.218 689 A C 2.140 179.693 177.584 -0.052 0.000 1.175 689 A CA 1.789 53.833 52.037 0.012 0.000 0.628 689 A CB -0.868 18.274 19.000 0.237 0.000 0.814 689 A HN 0.627 nan 8.150 nan 0.000 0.444 690 N N 0.023 118.690 118.700 -0.054 0.000 2.149 690 N HA -0.148 4.552 4.740 -0.067 0.000 0.188 690 N C 1.038 176.445 175.510 -0.170 0.000 1.019 690 N CA 1.349 54.347 53.050 -0.087 0.000 0.857 690 N CB -0.139 38.333 38.487 -0.025 0.000 0.997 690 N HN 0.467 nan 8.380 nan 0.000 0.426 691 D N 0.842 121.144 120.400 -0.163 0.000 2.103 691 D HA -0.030 4.570 4.640 -0.067 0.000 0.199 691 D C 2.026 178.094 176.300 -0.386 0.000 0.978 691 D CA 0.628 54.526 54.000 -0.170 0.000 0.829 691 D CB -0.149 40.634 40.800 -0.028 0.000 0.981 691 D HN 0.266 nan 8.370 nan 0.000 0.464 692 I N 0.206 120.376 120.570 -0.667 0.000 2.151 692 I HA -0.324 3.806 4.170 -0.067 0.000 0.243 692 I C 2.215 177.590 176.117 -1.237 0.000 1.080 692 I CA 1.318 61.873 61.300 -1.242 0.000 1.339 692 I CB -0.231 37.059 38.000 -1.182 0.000 1.039 692 I HN 0.010 nan 8.210 nan 0.000 0.409 693 Y N 0.091 119.862 120.300 -0.881 0.000 2.337 693 Y HA -0.049 4.460 4.550 -0.070 0.000 0.293 693 Y C 2.521 177.615 175.900 -1.343 0.000 1.123 693 Y CA 0.965 58.405 58.100 -1.100 0.000 1.201 693 Y CB -0.285 37.442 38.460 -1.220 0.000 1.011 693 Y HN 0.095 nan 8.280 nan 0.000 0.545 694 A N 0.036 122.447 122.820 -0.681 0.000 1.902 694 A HA -0.259 4.021 4.320 -0.067 0.000 0.217 694 A C 2.061 179.550 177.584 -0.158 0.000 1.181 694 A CA 1.978 53.864 52.037 -0.253 0.000 0.623 694 A CB -0.638 18.309 19.000 -0.088 0.000 0.818 694 A HN 0.528 nan 8.150 nan 0.000 0.443 695 E N -1.301 118.726 120.200 -0.288 0.000 2.106 695 E HA -0.156 4.154 4.350 -0.067 0.000 0.192 695 E C 1.605 178.119 176.600 -0.145 0.000 0.984 695 E CA 1.074 57.339 56.400 -0.224 0.000 0.806 695 E CB -0.219 29.338 29.700 -0.238 0.000 0.750 695 E HN 0.514 nan 8.360 nan 0.000 0.458 696 F N -0.093 119.698 119.950 -0.265 0.000 2.102 696 F HA -0.192 4.296 4.527 -0.064 0.000 0.298 696 F C 1.974 177.800 175.800 0.044 0.000 1.105 696 F CA 0.801 58.682 58.000 -0.198 0.000 1.239 696 F CB -1.026 37.730 39.000 -0.406 0.000 0.991 696 F HN 0.263 nan 8.300 nan 0.000 0.474 697 W N 0.058 121.490 121.300 0.220 0.000 2.425 697 W HA 0.080 4.699 4.660 -0.068 0.000 0.277 697 W C 2.495 179.075 176.519 0.100 0.000 1.231 697 W CA 0.884 58.324 57.345 0.159 0.000 1.248 697 W CB -1.755 27.795 29.460 0.151 0.000 1.117 697 W HN 0.004 nan 8.180 nan 0.000 0.568 698 A N 0.214 123.182 122.820 0.246 0.000 1.930 698 A HA -0.210 4.069 4.320 -0.067 0.000 0.217 698 A C 1.990 179.643 177.584 0.116 0.000 1.175 698 A CA 1.795 53.908 52.037 0.126 0.000 0.627 698 A CB -0.752 18.248 19.000 0.001 0.000 0.815 698 A HN 0.348 nan 8.150 nan 0.000 0.443 699 E N -0.542 119.713 120.200 0.093 0.000 2.152 699 E HA -0.080 4.230 4.350 -0.067 0.000 0.192 699 E C 1.952 178.662 176.600 0.184 0.000 0.983 699 E CA 0.830 57.293 56.400 0.105 0.000 0.818 699 E CB -0.317 29.433 29.700 0.083 0.000 0.758 699 E HN 0.526 nan 8.360 nan 0.000 0.467 700 G N 0.486 109.429 108.800 0.239 0.000 2.448 700 G HA2 -0.198 3.722 3.960 -0.067 0.000 0.218 700 G HA3 -0.198 3.722 3.960 -0.067 0.000 0.218 700 G C 1.041 176.080 174.900 0.231 0.000 1.135 700 G CA 0.756 46.007 45.100 0.252 0.000 0.784 700 G HN 0.216 nan 8.290 nan 0.000 0.543 701 D N 0.714 121.241 120.400 0.213 0.000 2.234 701 D HA -0.021 4.579 4.640 -0.067 0.000 0.205 701 D C 2.117 178.540 176.300 0.205 0.000 0.962 701 D CA 0.432 54.539 54.000 0.179 0.000 0.855 701 D CB -0.061 40.831 40.800 0.153 0.000 0.951 701 D HN 0.153 nan 8.370 nan 0.000 0.500 702 E N -0.067 120.288 120.200 0.258 0.000 2.409 702 E HA -0.025 4.285 4.350 -0.067 0.000 0.198 702 E C 1.823 178.677 176.600 0.424 0.000 1.024 702 E CA 0.319 56.912 56.400 0.323 0.000 0.861 702 E CB -0.004 29.895 29.700 0.332 0.000 0.788 702 E HN 0.438 nan 8.360 nan 0.000 0.521 703 M N -0.275 119.568 119.600 0.406 0.000 2.276 703 M HA -0.002 4.438 4.480 -0.067 0.000 0.262 703 M C 2.016 178.424 176.300 0.181 0.000 1.098 703 M CA 0.906 56.426 55.300 0.367 0.000 1.167 703 M CB -0.028 32.813 32.600 0.402 0.000 1.337 703 M HN -0.146 nan 8.290 nan 0.000 0.446 704 K N 0.750 121.245 120.400 0.157 0.000 2.113 704 K HA -0.167 4.113 4.320 -0.067 0.000 0.208 704 K C 1.912 178.561 176.600 0.082 0.000 1.047 704 K CA 1.306 57.651 56.287 0.097 0.000 0.928 704 K CB -0.242 32.312 32.500 0.089 0.000 0.716 704 K HN 0.293 nan 8.250 nan 0.000 0.446 705 K N 0.831 121.297 120.400 0.109 0.000 2.063 705 K HA -0.112 4.168 4.320 -0.067 0.000 0.208 705 K C 2.024 178.663 176.600 0.065 0.000 1.048 705 K CA 1.224 57.566 56.287 0.092 0.000 0.928 705 K CB -0.143 32.430 32.500 0.121 0.000 0.713 705 K HN 0.118 nan 8.250 nan 0.000 0.442 706 L N -0.663 120.599 121.223 0.066 0.000 2.376 706 L HA -0.008 4.292 4.340 -0.067 0.000 0.219 706 L C 1.117 177.971 176.870 -0.027 0.000 1.133 706 L CA 0.711 55.554 54.840 0.005 0.000 0.816 706 L CB -0.017 42.018 42.059 -0.041 0.000 0.933 706 L HN 0.521 nan 8.230 nan 0.000 0.449 707 G N 0.444 109.241 108.800 -0.005 0.000 2.135 707 G HA2 -0.193 3.727 3.960 -0.067 0.000 0.183 707 G HA3 -0.193 3.727 3.960 -0.067 0.000 0.183 707 G C -0.064 174.819 174.900 -0.028 0.000 1.004 707 G CA -0.516 44.575 45.100 -0.015 0.000 0.677 707 G HN 0.198 nan 8.290 nan 0.000 0.512 708 I N 0.141 120.700 120.570 -0.017 0.000 2.460 708 I HA 0.469 4.599 4.170 -0.067 0.000 0.298 708 I C 0.317 176.462 176.117 0.046 0.000 0.989 708 I CA -1.102 60.184 61.300 -0.022 0.000 1.173 708 I CB 1.828 39.776 38.000 -0.087 0.000 1.338 708 I HN 0.027 nan 8.210 nan 0.000 0.456 709 Q N 7.536 127.361 119.800 0.042 0.000 2.296 709 Q HA 0.380 4.680 4.340 -0.067 0.000 0.257 709 Q C -2.326 173.732 176.000 0.097 0.000 0.942 709 Q CA -1.639 54.201 55.803 0.062 0.000 0.939 709 Q CB 0.893 29.654 28.738 0.039 0.000 1.198 709 Q HN 0.264 nan 8.270 nan 0.000 0.429 710 P HA 0.176 nan 4.420 nan 0.000 0.276 710 P C -0.284 177.082 177.300 0.110 0.000 1.252 710 P CA -0.503 62.686 63.100 0.148 0.000 0.802 710 P CB 0.533 32.336 31.700 0.172 0.000 1.035 711 I N -1.878 118.754 120.570 0.102 0.000 2.752 711 I HA 0.130 4.260 4.170 -0.067 0.000 0.287 711 I C -1.656 174.512 176.117 0.085 0.000 1.188 711 I CA -1.697 59.646 61.300 0.072 0.000 1.427 711 I CB -0.324 37.702 38.000 0.042 0.000 1.365 711 I HN 0.111 nan 8.210 nan 0.000 0.585 712 P HA -0.209 nan 4.420 nan 0.000 0.222 712 P C 1.596 178.997 177.300 0.169 0.000 1.142 712 P CA 1.434 64.592 63.100 0.096 0.000 0.788 712 P CB 0.025 31.768 31.700 0.072 0.000 0.767 713 M N -1.556 118.139 119.600 0.157 0.000 2.099 713 M HA -0.081 4.359 4.480 -0.067 0.000 0.262 713 M C 1.170 177.721 176.300 0.418 0.000 1.067 713 M CA 1.817 57.261 55.300 0.239 0.000 1.124 713 M CB -0.233 32.314 32.600 -0.087 0.000 1.353 713 M HN -0.147 nan 8.290 nan 0.000 0.410 714 M N 0.525 120.285 119.600 0.267 0.000 2.854 714 M HA 0.119 4.559 4.480 -0.067 0.000 0.251 714 M C -0.732 175.840 176.300 0.453 0.000 1.301 714 M CA 0.062 55.630 55.300 0.446 0.000 1.059 714 M CB -0.257 32.481 32.600 0.229 0.000 1.419 714 M HN -0.008 nan 8.290 nan 0.000 0.467 715 D N 1.028 121.630 120.400 0.337 0.000 2.505 715 D HA 0.165 4.765 4.640 -0.067 0.000 0.250 715 D C 0.744 176.784 176.300 -0.434 0.000 1.164 715 D CA -0.182 53.822 54.000 0.007 0.000 0.870 715 D CB 1.263 42.080 40.800 0.028 0.000 1.160 715 D HN 0.437 nan 8.370 nan 0.000 0.549 716 R N 2.201 122.343 120.500 -0.596 0.000 2.235 716 R HA -0.038 4.262 4.340 -0.067 0.000 0.213 716 R C 0.126 176.104 176.300 -0.537 0.000 1.059 716 R CA 0.695 56.239 56.100 -0.928 0.000 0.997 716 R CB 0.178 30.142 30.300 -0.560 0.000 0.884 716 R HN 0.122 nan 8.270 nan 0.000 0.462 717 D N 1.846 122.065 120.400 -0.301 0.000 2.149 717 D HA -0.058 4.541 4.640 -0.067 0.000 0.201 717 D C 0.437 176.630 176.300 -0.177 0.000 0.972 717 D CA 1.230 55.116 54.000 -0.189 0.000 0.835 717 D CB 0.064 40.800 40.800 -0.105 0.000 0.966 717 D HN 0.281 nan 8.370 nan 0.000 0.476 718 K N 1.021 121.317 120.400 -0.173 0.000 3.173 718 K HA 0.171 4.451 4.320 -0.067 0.000 0.255 718 K C 1.012 177.544 176.600 -0.112 0.000 1.235 718 K CA -0.077 56.151 56.287 -0.098 0.000 1.250 718 K CB 0.502 32.986 32.500 -0.027 0.000 1.382 718 K HN 0.014 nan 8.250 nan 0.000 0.421 719 K N 1.157 121.437 120.400 -0.199 0.000 2.097 719 K HA -0.112 4.168 4.320 -0.067 0.000 0.205 719 K C 1.104 177.680 176.600 -0.041 0.000 1.050 719 K CA 1.355 57.546 56.287 -0.159 0.000 0.938 719 K CB 0.131 32.492 32.500 -0.231 0.000 0.718 719 K HN 0.403 nan 8.250 nan 0.000 0.442 720 D N 0.629 121.007 120.400 -0.037 0.000 2.395 720 D HA -0.095 4.505 4.640 -0.067 0.000 0.250 720 D C -0.031 176.272 176.300 0.006 0.000 1.203 720 D CA 0.565 54.563 54.000 -0.003 0.000 0.872 720 D CB 0.047 40.845 40.800 -0.004 0.000 0.941 720 D HN 0.269 nan 8.370 nan 0.000 0.504 721 E N -0.584 119.614 120.200 -0.004 0.000 2.810 721 E HA 0.094 4.404 4.350 -0.067 0.000 0.214 721 E C 1.309 177.895 176.600 -0.024 0.000 0.980 721 E CA -0.130 56.273 56.400 0.005 0.000 1.159 721 E CB 1.203 30.916 29.700 0.022 0.000 1.047 721 E HN -0.009 nan 8.360 nan 0.000 0.484 722 V N 1.551 121.411 119.914 -0.090 0.000 2.323 722 V HA -0.121 3.959 4.120 -0.067 0.000 0.244 722 V C -0.922 175.032 176.094 -0.233 0.000 1.041 722 V CA 1.764 63.908 62.300 -0.259 0.000 1.025 722 V CB -0.838 30.719 31.823 -0.444 0.000 0.656 722 V HN 0.200 nan 8.190 nan 0.000 0.451 723 P HA -0.145 nan 4.420 nan 0.000 0.217 723 P C 1.618 178.861 177.300 -0.095 0.000 1.150 723 P CA 1.106 64.159 63.100 -0.077 0.000 0.832 723 P CB 0.061 31.915 31.700 0.257 0.000 0.787 724 Q N -0.072 119.714 119.800 -0.024 0.000 1.985 724 Q HA -0.138 4.162 4.340 -0.067 0.000 0.207 724 Q C 2.353 178.347 176.000 -0.009 0.000 0.996 724 Q CA 2.507 58.310 55.803 -0.000 0.000 0.851 724 Q CB -1.623 27.127 28.738 0.020 0.000 0.921 724 Q HN 0.223 nan 8.270 nan 0.000 0.418 725 G N -0.533 108.268 108.800 0.002 0.000 2.448 725 G HA2 -0.250 3.670 3.960 -0.067 0.000 0.219 725 G HA3 -0.250 3.670 3.960 -0.067 0.000 0.219 725 G C 1.279 176.202 174.900 0.039 0.000 1.127 725 G CA 0.557 45.694 45.100 0.062 0.000 0.766 725 G HN 0.225 nan 8.290 nan 0.000 0.552 726 Q N -0.351 119.350 119.800 -0.166 0.000 2.079 726 Q HA 0.035 4.334 4.340 -0.067 0.000 0.200 726 Q C 2.608 178.493 176.000 -0.191 0.000 0.974 726 Q CA 0.652 56.234 55.803 -0.369 0.000 0.840 726 Q CB -0.517 27.391 28.738 -1.383 0.000 0.898 726 Q HN 0.481 nan 8.270 nan 0.000 0.430 727 L N 0.366 121.484 121.223 -0.175 0.000 2.046 727 L HA -0.098 4.202 4.340 -0.067 0.000 0.208 727 L C 2.126 179.060 176.870 0.108 0.000 1.077 727 L CA 2.052 56.877 54.840 -0.026 0.000 0.747 727 L CB -0.832 41.234 42.059 0.011 0.000 0.896 727 L HN 0.254 nan 8.230 nan 0.000 0.432 728 G N -1.341 107.527 108.800 0.113 0.000 2.421 728 G HA2 -0.353 3.566 3.960 -0.067 0.000 0.216 728 G HA3 -0.353 3.566 3.960 -0.067 0.000 0.216 728 G C 1.553 176.571 174.900 0.197 0.000 1.171 728 G CA 0.826 46.010 45.100 0.140 0.000 0.775 728 G HN 0.441 nan 8.290 nan 0.000 0.543 729 F N 0.275 120.298 119.950 0.122 0.000 2.134 729 F HA -0.029 4.458 4.527 -0.067 0.000 0.299 729 F C 2.447 178.345 175.800 0.164 0.000 1.097 729 F CA 1.039 59.119 58.000 0.134 0.000 1.264 729 F CB -0.153 38.914 39.000 0.113 0.000 1.001 729 F HN 0.152 nan 8.300 nan 0.000 0.479 730 Y N 0.967 121.327 120.300 0.100 0.000 2.128 730 Y HA -0.273 4.235 4.550 -0.071 0.000 0.284 730 Y C 2.557 178.439 175.900 -0.030 0.000 1.154 730 Y CA 2.021 60.154 58.100 0.055 0.000 1.149 730 Y CB -1.016 37.544 38.460 0.166 0.000 0.976 730 Y HN 0.109 nan 8.280 nan 0.000 0.505 731 N N -0.631 118.168 118.700 0.165 0.000 2.171 731 N HA -0.108 4.592 4.740 -0.067 0.000 0.184 731 N C 1.927 177.452 175.510 0.026 0.000 1.021 731 N CA 1.357 54.462 53.050 0.092 0.000 0.854 731 N CB -0.442 38.104 38.487 0.098 0.000 0.994 731 N HN 0.360 nan 8.380 nan 0.000 0.426 732 A N 0.155 122.975 122.820 0.001 0.000 1.935 732 A HA 0.082 4.362 4.320 -0.067 0.000 0.214 732 A C 2.267 179.840 177.584 -0.020 0.000 1.178 732 A CA 0.975 53.027 52.037 0.025 0.000 0.640 732 A CB -0.028 19.017 19.000 0.074 0.000 0.825 732 A HN 0.104 nan 8.150 nan 0.000 0.447 733 V N -1.528 118.210 119.914 -0.294 0.000 2.870 733 V HA 0.171 4.251 4.120 -0.067 0.000 0.232 733 V C 2.786 178.554 176.094 -0.543 0.000 1.161 733 V CA 0.911 62.920 62.300 -0.485 0.000 1.204 733 V CB -0.936 30.272 31.823 -1.024 0.000 1.003 733 V HN 0.456 nan 8.190 nan 0.000 0.499 734 A N 0.785 123.198 122.820 -0.679 0.000 1.845 734 A HA -0.140 4.140 4.320 -0.067 0.000 0.215 734 A C 2.146 179.586 177.584 -0.240 0.000 1.195 734 A CA 1.904 53.648 52.037 -0.488 0.000 0.616 734 A CB -0.616 18.125 19.000 -0.431 0.000 0.832 734 A HN 0.354 nan 8.150 nan 0.000 0.443 735 I N 0.366 120.886 120.570 -0.084 0.000 2.118 735 I HA -0.180 3.950 4.170 -0.067 0.000 0.241 735 I C -0.320 175.799 176.117 0.003 0.000 1.070 735 I CA 1.823 63.143 61.300 0.034 0.000 1.327 735 I CB -2.519 35.523 38.000 0.070 0.000 1.034 735 I HN 0.187 nan 8.210 nan 0.000 0.405 736 P HA -0.133 nan 4.420 nan 0.000 0.215 736 P C 2.220 179.504 177.300 -0.027 0.000 1.153 736 P CA 1.342 64.441 63.100 -0.003 0.000 0.853 736 P CB -0.166 31.549 31.700 0.025 0.000 0.788 737 C N -1.530 117.707 119.300 -0.105 0.000 2.393 737 C HA -0.212 4.208 4.460 -0.067 0.000 0.276 737 C C 2.516 177.355 174.990 -0.253 0.000 1.215 737 C CA 1.022 59.910 59.018 -0.218 0.000 1.743 737 C CB -1.970 25.422 27.740 -0.581 0.000 2.044 737 C HN 0.171 nan 8.230 nan 0.000 0.464 738 Y N 0.706 120.954 120.300 -0.086 0.000 2.263 738 Y HA -0.094 4.416 4.550 -0.066 0.000 0.292 738 Y C 2.868 178.719 175.900 -0.082 0.000 1.130 738 Y CA 1.623 59.668 58.100 -0.091 0.000 1.179 738 Y CB -0.702 37.699 38.460 -0.099 0.000 0.998 738 Y HN 0.296 nan 8.280 nan 0.000 0.532 739 T N -0.595 114.003 114.554 0.073 0.000 2.622 739 T HA -0.217 4.093 4.350 -0.067 0.000 0.266 739 T C 1.872 176.550 174.700 -0.035 0.000 1.047 739 T CA 2.233 64.344 62.100 0.018 0.000 1.159 739 T CB -0.690 68.189 68.868 0.018 0.000 0.863 739 T HN 0.365 nan 8.240 nan 0.000 0.422 740 T N 2.199 116.725 114.554 -0.046 0.000 2.759 740 T HA -0.064 4.246 4.350 -0.067 0.000 0.269 740 T C 1.904 176.531 174.700 -0.122 0.000 1.042 740 T CA 0.917 62.960 62.100 -0.095 0.000 1.140 740 T CB -0.478 68.354 68.868 -0.060 0.000 0.864 740 T HN 0.092 nan 8.240 nan 0.000 0.455 741 L N 1.101 122.288 121.223 -0.061 0.000 2.056 741 L HA -0.058 4.242 4.340 -0.067 0.000 0.207 741 L C 2.555 179.389 176.870 -0.060 0.000 1.078 741 L CA 1.725 56.541 54.840 -0.041 0.000 0.749 741 L CB -1.101 40.967 42.059 0.016 0.000 0.901 741 L HN 0.188 nan 8.230 nan 0.000 0.433 742 T N -0.908 113.613 114.554 -0.054 0.000 2.759 742 T HA -0.246 4.064 4.350 -0.067 0.000 0.269 742 T C 1.809 176.440 174.700 -0.116 0.000 1.042 742 T CA 1.708 63.765 62.100 -0.072 0.000 1.140 742 T CB -0.235 68.599 68.868 -0.055 0.000 0.864 742 T HN 0.476 nan 8.240 nan 0.000 0.455 743 Q N 0.073 119.753 119.800 -0.201 0.000 2.079 743 Q HA 0.021 4.321 4.340 -0.067 0.000 0.200 743 Q C 2.290 178.038 176.000 -0.420 0.000 0.974 743 Q CA 1.192 56.760 55.803 -0.393 0.000 0.840 743 Q CB -0.269 28.037 28.738 -0.720 0.000 0.898 743 Q HN 0.557 nan 8.270 nan 0.000 0.430 744 I N -0.089 120.292 120.570 -0.314 0.000 2.480 744 I HA -0.088 4.042 4.170 -0.067 0.000 0.251 744 I C 0.500 176.579 176.117 -0.063 0.000 1.124 744 I CA 0.632 61.825 61.300 -0.179 0.000 1.444 744 I CB 0.323 38.254 38.000 -0.116 0.000 1.098 744 I HN 0.020 nan 8.210 nan 0.000 0.428 745 L N 0.949 122.146 121.223 -0.042 0.000 2.433 745 L HA 0.350 4.649 4.340 -0.067 0.000 0.256 745 L C -2.025 174.842 176.870 -0.004 0.000 1.063 745 L CA -1.506 53.339 54.840 0.009 0.000 0.922 745 L CB 0.700 42.799 42.059 0.067 0.000 1.238 745 L HN -0.209 nan 8.230 nan 0.000 0.466 746 P HA -0.121 nan 4.420 nan 0.000 0.217 746 P C -1.311 175.986 177.300 -0.006 0.000 1.151 746 P CA 1.345 64.438 63.100 -0.011 0.000 0.849 746 P CB -0.687 31.016 31.700 0.005 0.000 0.787 747 P HA -0.104 nan 4.420 nan 0.000 0.225 747 P C 1.104 178.408 177.300 0.008 0.000 1.148 747 P CA 1.574 64.705 63.100 0.053 0.000 0.779 747 P CB -0.993 30.770 31.700 0.105 0.000 0.780 748 T N -3.838 110.682 114.554 -0.056 0.000 3.215 748 T HA -0.035 4.275 4.350 -0.067 0.000 0.254 748 T C 1.569 176.045 174.700 -0.374 0.000 1.149 748 T CA 0.130 62.075 62.100 -0.258 0.000 1.042 748 T CB -0.623 68.178 68.868 -0.113 0.000 0.966 748 T HN 0.174 nan 8.240 nan 0.000 0.534 749 E N 2.150 122.214 120.200 -0.226 0.000 2.097 749 E HA -0.142 4.168 4.350 -0.067 0.000 0.196 749 E C -0.802 175.652 176.600 -0.243 0.000 1.000 749 E CA 1.521 57.813 56.400 -0.179 0.000 0.804 749 E CB -0.901 28.745 29.700 -0.090 0.000 0.740 749 E HN 0.429 nan 8.360 nan 0.000 0.454 750 P HA -0.140 nan 4.420 nan 0.000 0.219 750 P C 1.383 178.502 177.300 -0.301 0.000 1.146 750 P CA 1.005 63.966 63.100 -0.232 0.000 0.808 750 P CB -0.109 31.511 31.700 -0.133 0.000 0.779 751 L N -1.565 119.343 121.223 -0.524 0.000 1.976 751 L HA -0.183 4.117 4.340 -0.067 0.000 0.209 751 L C 2.349 178.903 176.870 -0.526 0.000 1.071 751 L CA 1.137 55.630 54.840 -0.578 0.000 0.746 751 L CB -1.301 40.318 42.059 -0.735 0.000 0.890 751 L HN -0.030 nan 8.230 nan 0.000 0.432 752 L N 0.169 121.176 121.223 -0.360 0.000 2.051 752 L HA -0.281 4.019 4.340 -0.067 0.000 0.214 752 L C 2.608 179.417 176.870 -0.101 0.000 1.076 752 L CA 1.875 56.622 54.840 -0.155 0.000 0.758 752 L CB -0.729 41.296 42.059 -0.057 0.000 0.890 752 L HN 0.176 nan 8.230 nan 0.000 0.433 753 K N -0.665 119.670 120.400 -0.108 0.000 2.026 753 K HA -0.138 4.142 4.320 -0.067 0.000 0.208 753 K C 1.934 178.510 176.600 -0.040 0.000 1.048 753 K CA 1.520 57.773 56.287 -0.057 0.000 0.929 753 K CB -0.267 32.201 32.500 -0.053 0.000 0.713 753 K HN 0.454 nan 8.250 nan 0.000 0.439 754 A N 0.656 123.436 122.820 -0.067 0.000 1.969 754 A HA -0.163 4.117 4.320 -0.067 0.000 0.218 754 A C 2.566 180.172 177.584 0.036 0.000 1.169 754 A CA 1.560 53.586 52.037 -0.019 0.000 0.635 754 A CB -1.062 17.929 19.000 -0.015 0.000 0.810 754 A HN 0.587 nan 8.150 nan 0.000 0.445 755 C N -0.390 118.900 119.300 -0.017 0.000 2.436 755 C HA -0.083 4.337 4.460 -0.067 0.000 0.277 755 C C 2.849 177.989 174.990 0.250 0.000 1.241 755 C CA 1.364 60.450 59.018 0.113 0.000 1.721 755 C CB -1.271 26.484 27.740 0.025 0.000 2.043 755 C HN 0.661 nan 8.230 nan 0.000 0.472 756 R N 0.528 121.111 120.500 0.138 0.000 2.083 756 R HA -0.128 4.171 4.340 -0.067 0.000 0.237 756 R C 1.823 178.178 176.300 0.091 0.000 1.137 756 R CA 2.167 58.342 56.100 0.125 0.000 0.951 756 R CB -0.452 29.886 30.300 0.062 0.000 0.851 756 R HN 0.597 nan 8.270 nan 0.000 0.434 757 D N 0.122 120.555 120.400 0.055 0.000 2.117 757 D HA -0.139 4.460 4.640 -0.067 0.000 0.197 757 D C 1.507 177.798 176.300 -0.016 0.000 0.987 757 D CA 1.081 55.082 54.000 0.002 0.000 0.829 757 D CB -0.413 40.383 40.800 -0.006 0.000 0.961 757 D HN 0.139 nan 8.370 nan 0.000 0.460 758 N N 0.520 119.284 118.700 0.106 0.000 2.244 758 N HA -0.069 4.631 4.740 -0.067 0.000 0.183 758 N C 1.940 177.468 175.510 0.029 0.000 1.016 758 N CA 0.108 53.243 53.050 0.142 0.000 0.866 758 N CB -0.269 38.499 38.487 0.468 0.000 0.980 758 N HN 0.241 nan 8.380 nan 0.000 0.430 759 L N 0.167 121.483 121.223 0.155 0.000 1.994 759 L HA -0.165 4.135 4.340 -0.067 0.000 0.208 759 L C 2.300 179.146 176.870 -0.040 0.000 1.071 759 L CA 1.197 56.067 54.840 0.050 0.000 0.745 759 L CB -0.537 41.654 42.059 0.220 0.000 0.892 759 L HN 0.086 nan 8.230 nan 0.000 0.431 760 S N -0.945 114.720 115.700 -0.059 0.000 2.407 760 S HA -0.256 4.174 4.470 -0.067 0.000 0.235 760 S C 1.921 176.370 174.600 -0.250 0.000 1.036 760 S CA 1.476 59.606 58.200 -0.117 0.000 1.013 760 S CB -0.150 62.985 63.200 -0.109 0.000 0.820 760 S HN 0.482 nan 8.310 nan 0.000 0.476 761 Q N -0.454 119.082 119.800 -0.441 0.000 2.049 761 Q HA -0.070 4.230 4.340 -0.067 0.000 0.198 761 Q C 1.935 177.464 176.000 -0.785 0.000 0.971 761 Q CA 1.397 56.656 55.803 -0.907 0.000 0.833 761 Q CB -0.571 27.182 28.738 -1.641 0.000 0.896 761 Q HN 0.769 nan 8.270 nan 0.000 0.434 762 W N 1.694 122.728 121.300 -0.442 0.000 2.358 762 W HA -0.132 4.493 4.660 -0.058 0.000 0.303 762 W C 2.263 178.686 176.519 -0.161 0.000 1.208 762 W CA 0.578 57.791 57.345 -0.221 0.000 1.274 762 W CB -0.194 29.136 29.460 -0.217 0.000 1.138 762 W HN 0.280 nan 8.180 nan 0.000 0.515 763 E N 0.706 120.941 120.200 0.059 0.000 2.086 763 E HA -0.304 4.006 4.350 -0.067 0.000 0.205 763 E C 1.916 178.503 176.600 -0.021 0.000 1.027 763 E CA 1.923 58.331 56.400 0.013 0.000 0.830 763 E CB -0.245 29.442 29.700 -0.021 0.000 0.751 763 E HN 0.299 nan 8.360 nan 0.000 0.456 764 K N -0.064 120.276 120.400 -0.100 0.000 2.211 764 K HA -0.103 4.176 4.320 -0.067 0.000 0.203 764 K C 2.070 178.628 176.600 -0.070 0.000 1.050 764 K CA 0.863 57.083 56.287 -0.111 0.000 0.945 764 K CB 0.094 32.480 32.500 -0.191 0.000 0.732 764 K HN 0.010 nan 8.250 nan 0.000 0.451 765 V N 1.517 121.401 119.914 -0.051 0.000 2.307 765 V HA -0.227 3.852 4.120 -0.067 0.000 0.245 765 V C 2.091 178.232 176.094 0.079 0.000 1.045 765 V CA 1.565 63.892 62.300 0.046 0.000 1.024 765 V CB -0.365 31.553 31.823 0.158 0.000 0.651 765 V HN 0.253 nan 8.190 nan 0.000 0.449 766 I N -0.065 120.561 120.570 0.092 0.000 2.179 766 I HA -0.233 3.897 4.170 -0.067 0.000 0.242 766 I C 2.467 178.609 176.117 0.042 0.000 1.088 766 I CA 1.646 62.991 61.300 0.075 0.000 1.357 766 I CB -0.409 37.635 38.000 0.073 0.000 1.051 766 I HN 0.212 nan 8.210 nan 0.000 0.409 767 R N 1.169 121.683 120.500 0.024 0.000 2.313 767 R HA 0.154 4.454 4.340 -0.067 0.000 0.199 767 R C 0.741 177.045 176.300 0.006 0.000 0.958 767 R CA 0.589 56.696 56.100 0.011 0.000 1.047 767 R CB -0.076 30.224 30.300 -0.001 0.000 0.955 767 R HN 0.471 nan 8.270 nan 0.000 0.481 768 G N 2.931 111.737 108.800 0.011 0.000 2.473 768 G HA2 -0.220 3.700 3.960 -0.067 0.000 0.289 768 G HA3 -0.220 3.700 3.960 -0.067 0.000 0.289 768 G C 0.037 174.935 174.900 -0.002 0.000 1.084 768 G CA 0.314 45.420 45.100 0.011 0.000 1.215 768 G HN 0.544 nan 8.290 nan 0.000 0.527 769 E N -0.674 119.517 120.200 -0.015 0.000 2.948 769 E HA 0.284 4.594 4.350 -0.067 0.000 0.186 769 E C -0.034 176.543 176.600 -0.037 0.000 0.951 769 E CA -0.282 56.102 56.400 -0.026 0.000 1.308 769 E CB 0.883 30.561 29.700 -0.036 0.000 1.037 769 E HN 0.477 nan 8.360 nan 0.000 0.469 770 E N 0.000 120.187 120.200 -0.022 0.000 2.725 770 E HA 0.000 4.310 4.350 -0.067 0.000 0.291 770 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 770 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440