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 2xeq_1_B DATA FIRST_RESID 515 DATA SEQUENCE DPDKRRKTLV IIEKTYSLLL DVEDYERRYL LSLEEERPAL XDDRKHKICS DATA SEQUENCE XYDNLRGKXX XXXRPSDDHF VQIXCIRKGK RXVARILPFL STEQAADILX DATA SEQUENCE TTARNLPFLI KKDAQDEVLP CLLSPFSLLL YHLPSVSITS LLRQLXNLPQ DATA SEQUENCE SAATPALSNP HLTAVLQNKF GLSLLLILLS RGEDLQSSXX XXXXXXNNQW DATA SEQUENCE TEVXFXATRE LLRIPQAALA KPISIPTNLV SLFSRYVDRQ KLNLLETKLQ DATA SEQUENCE L 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 515 D HA 0.000 nan 4.640 nan 0.000 0.175 515 D C 0.000 176.298 176.300 -0.004 0.000 2.045 515 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 515 D CB 0.000 40.802 40.800 0.003 0.000 0.688 516 P HA -0.100 nan 4.420 nan 0.000 0.215 516 P C 0.201 177.496 177.300 -0.008 0.000 1.157 516 P CA 1.616 64.713 63.100 -0.005 0.000 0.874 516 P CB 0.122 31.819 31.700 -0.004 0.000 0.790 517 D N -1.649 118.746 120.400 -0.009 0.000 2.369 517 D HA 0.048 4.734 4.640 0.078 0.000 0.211 517 D C 1.826 178.115 176.300 -0.017 0.000 1.077 517 D CA 0.158 54.151 54.000 -0.011 0.000 0.842 517 D CB -0.181 40.614 40.800 -0.008 0.000 0.947 517 D HN 0.119 nan 8.370 nan 0.000 0.509 518 K N 0.478 120.867 120.400 -0.017 0.000 2.147 518 K HA -0.091 4.276 4.320 0.078 0.000 0.205 518 K C 1.937 178.515 176.600 -0.036 0.000 1.049 518 K CA 0.773 57.045 56.287 -0.025 0.000 0.936 518 K CB 0.275 32.765 32.500 -0.017 0.000 0.722 518 K HN 0.040 nan 8.250 nan 0.000 0.446 519 R N 0.126 120.609 120.500 -0.028 0.000 2.140 519 R HA -0.034 4.353 4.340 0.078 0.000 0.213 519 R C 2.153 178.432 176.300 -0.035 0.000 1.059 519 R CA 0.619 56.699 56.100 -0.033 0.000 1.000 519 R CB 0.030 30.316 30.300 -0.023 0.000 0.910 519 R HN -0.103 nan 8.270 nan 0.000 0.455 520 R N 1.171 121.655 120.500 -0.027 0.000 2.081 520 R HA -0.061 4.325 4.340 0.078 0.000 0.235 520 R C 1.815 178.099 176.300 -0.026 0.000 1.131 520 R CA 1.835 57.921 56.100 -0.023 0.000 0.960 520 R CB -0.002 30.288 30.300 -0.016 0.000 0.856 520 R HN 0.163 nan 8.270 nan 0.000 0.436 521 K N -1.396 118.985 120.400 -0.031 0.000 2.097 521 K HA -0.038 4.329 4.320 0.078 0.000 0.205 521 K C 1.954 178.522 176.600 -0.054 0.000 1.050 521 K CA 1.770 58.037 56.287 -0.034 0.000 0.938 521 K CB -0.049 32.430 32.500 -0.036 0.000 0.718 521 K HN 0.160 nan 8.250 nan 0.000 0.442 522 T N 1.871 116.379 114.554 -0.076 0.000 2.788 522 T HA -0.072 4.324 4.350 0.078 0.000 0.268 522 T C 1.780 176.444 174.700 -0.060 0.000 1.044 522 T CA 0.945 62.985 62.100 -0.099 0.000 1.139 522 T CB -0.140 68.665 68.868 -0.104 0.000 0.867 522 T HN 0.101 nan 8.240 nan 0.000 0.454 523 L N 0.725 121.920 121.223 -0.046 0.000 2.083 523 L HA -0.085 4.302 4.340 0.078 0.000 0.209 523 L C 2.608 179.466 176.870 -0.020 0.000 1.083 523 L CA 0.832 55.651 54.840 -0.036 0.000 0.752 523 L CB -0.653 41.386 42.059 -0.035 0.000 0.899 523 L HN 0.158 nan 8.230 nan 0.000 0.433 524 V N -0.258 119.647 119.914 -0.014 0.000 2.427 524 V HA -0.273 3.894 4.120 0.078 0.000 0.248 524 V C 2.437 178.541 176.094 0.017 0.000 1.051 524 V CA 1.266 63.567 62.300 0.002 0.000 1.048 524 V CB -0.329 31.496 31.823 0.003 0.000 0.666 524 V HN 0.285 nan 8.190 nan 0.000 0.456 525 I N -0.114 120.463 120.570 0.013 0.000 2.163 525 I HA -0.240 3.976 4.170 0.078 0.000 0.243 525 I C 2.334 178.485 176.117 0.056 0.000 1.085 525 I CA 2.019 63.345 61.300 0.043 0.000 1.347 525 I CB -0.775 37.245 38.000 0.035 0.000 1.044 525 I HN 0.277 nan 8.210 nan 0.000 0.408 526 I N 0.315 120.904 120.570 0.033 0.000 2.163 526 I HA -0.246 3.971 4.170 0.078 0.000 0.240 526 I C 2.500 178.664 176.117 0.078 0.000 1.081 526 I CA 1.126 62.454 61.300 0.046 0.000 1.353 526 I CB -0.500 37.498 38.000 -0.003 0.000 1.054 526 I HN 0.189 nan 8.210 nan 0.000 0.407 527 E N 1.106 121.334 120.200 0.047 0.000 2.085 527 E HA -0.282 4.114 4.350 0.078 0.000 0.194 527 E C 2.064 178.729 176.600 0.108 0.000 0.994 527 E CA 1.372 57.815 56.400 0.071 0.000 0.801 527 E CB -0.312 29.407 29.700 0.032 0.000 0.743 527 E HN 0.440 nan 8.360 nan 0.000 0.453 528 K N 0.229 120.674 120.400 0.076 0.000 2.296 528 K HA -0.019 4.347 4.320 0.078 0.000 0.200 528 K C 1.785 178.426 176.600 0.069 0.000 1.048 528 K CA 1.097 57.423 56.287 0.064 0.000 0.966 528 K CB 0.213 32.742 32.500 0.048 0.000 0.754 528 K HN -0.036 nan 8.250 nan 0.000 0.466 529 T N -0.548 114.061 114.554 0.093 0.000 2.976 529 T HA -0.072 4.325 4.350 0.078 0.000 0.257 529 T C 1.178 175.936 174.700 0.098 0.000 1.051 529 T CA 0.523 62.676 62.100 0.089 0.000 1.141 529 T CB -0.315 68.617 68.868 0.107 0.000 0.881 529 T HN 0.279 nan 8.240 nan 0.000 0.461 530 Y N 1.884 122.191 120.300 0.013 0.000 2.274 530 Y HA -0.089 4.508 4.550 0.077 0.000 0.290 530 Y C 2.712 178.609 175.900 -0.004 0.000 1.145 530 Y CA 1.149 59.253 58.100 0.007 0.000 1.203 530 Y CB -0.376 38.089 38.460 0.008 0.000 0.984 530 Y HN 0.153 nan 8.280 nan 0.000 0.533 531 S N -0.390 115.319 115.700 0.016 0.000 2.402 531 S HA -0.123 4.393 4.470 0.078 0.000 0.229 531 S C 1.912 176.439 174.600 -0.121 0.000 1.021 531 S CA 1.355 59.517 58.200 -0.063 0.000 0.974 531 S CB -0.447 62.760 63.200 0.013 0.000 0.800 531 S HN 0.549 nan 8.310 nan 0.000 0.484 532 L N 0.663 121.831 121.223 -0.091 0.000 2.156 532 L HA 0.019 4.405 4.340 0.078 0.000 0.208 532 L C 2.381 179.141 176.870 -0.184 0.000 1.095 532 L CA 0.535 55.309 54.840 -0.109 0.000 0.770 532 L CB -0.496 41.527 42.059 -0.059 0.000 0.914 532 L HN 0.339 nan 8.230 nan 0.000 0.439 533 L N 0.176 121.273 121.223 -0.210 0.000 2.056 533 L HA -0.154 4.233 4.340 0.078 0.000 0.207 533 L C 2.263 178.943 176.870 -0.316 0.000 1.078 533 L CA 1.682 56.367 54.840 -0.258 0.000 0.749 533 L CB -0.393 41.547 42.059 -0.198 0.000 0.901 533 L HN 0.106 nan 8.230 nan 0.000 0.433 534 L N -0.544 120.453 121.223 -0.376 0.000 2.265 534 L HA -0.171 4.216 4.340 0.078 0.000 0.215 534 L C 2.025 178.767 176.870 -0.215 0.000 1.117 534 L CA 1.215 55.873 54.840 -0.304 0.000 0.782 534 L CB -0.618 41.248 42.059 -0.321 0.000 0.914 534 L HN 0.357 nan 8.230 nan 0.000 0.441 535 D N -0.545 119.723 120.400 -0.219 0.000 2.216 535 D HA -0.081 4.605 4.640 0.078 0.000 0.208 535 D C 2.087 178.237 176.300 -0.250 0.000 0.960 535 D CA 0.673 54.561 54.000 -0.186 0.000 0.861 535 D CB 0.378 41.089 40.800 -0.149 0.000 0.985 535 D HN 0.016 nan 8.370 nan 0.000 0.493 536 V N 0.561 120.255 119.914 -0.365 0.000 2.591 536 V HA -0.038 4.128 4.120 0.078 0.000 0.249 536 V C 1.750 177.480 176.094 -0.608 0.000 1.053 536 V CA 1.169 63.131 62.300 -0.563 0.000 1.068 536 V CB -0.388 30.893 31.823 -0.903 0.000 0.689 536 V HN 0.176 nan 8.190 nan 0.000 0.462 537 E N -0.077 119.863 120.200 -0.433 0.000 2.502 537 E HA -0.039 4.358 4.350 0.078 0.000 0.194 537 E C 0.274 176.682 176.600 -0.320 0.000 1.062 537 E CA -0.117 56.121 56.400 -0.270 0.000 0.867 537 E CB 0.075 29.773 29.700 -0.003 0.000 0.888 537 E HN 0.417 nan 8.360 nan 0.000 0.510 538 D N -0.091 120.144 120.400 -0.275 0.000 2.402 538 D HA -0.012 4.674 4.640 0.078 0.000 0.235 538 D C -0.005 176.217 176.300 -0.129 0.000 1.226 538 D CA -0.087 53.837 54.000 -0.125 0.000 0.918 538 D CB 0.112 40.860 40.800 -0.087 0.000 1.043 538 D HN 0.074 nan 8.370 nan 0.000 0.506 539 Y N 1.659 121.985 120.300 0.043 0.000 2.561 539 Y HA -0.042 4.555 4.550 0.077 0.000 0.291 539 Y C 2.197 178.142 175.900 0.075 0.000 1.141 539 Y CA 0.614 58.752 58.100 0.062 0.000 1.303 539 Y CB -0.023 38.465 38.460 0.047 0.000 1.015 539 Y HN 0.529 nan 8.280 nan 0.000 0.547 540 E N 0.694 121.003 120.200 0.181 0.000 2.107 540 E HA -0.151 4.245 4.350 0.078 0.000 0.191 540 E C 1.822 178.500 176.600 0.131 0.000 0.982 540 E CA 1.009 57.496 56.400 0.146 0.000 0.809 540 E CB -0.221 29.538 29.700 0.098 0.000 0.756 540 E HN 0.379 nan 8.360 nan 0.000 0.459 541 R N 0.310 120.855 120.500 0.075 0.000 2.127 541 R HA 0.111 4.498 4.340 0.078 0.000 0.217 541 R C 2.547 178.875 176.300 0.046 0.000 1.074 541 R CA 0.716 56.841 56.100 0.041 0.000 0.991 541 R CB -0.287 30.012 30.300 -0.000 0.000 0.895 541 R HN 0.120 nan 8.270 nan 0.000 0.450 542 R N 0.066 120.598 120.500 0.053 0.000 2.200 542 R HA -0.196 4.191 4.340 0.078 0.000 0.234 542 R C 1.366 177.752 176.300 0.143 0.000 1.127 542 R CA 1.429 57.566 56.100 0.061 0.000 0.989 542 R CB -0.006 30.312 30.300 0.031 0.000 0.869 542 R HN 0.262 nan 8.270 nan 0.000 0.459 543 Y N -0.659 119.670 120.300 0.048 0.000 2.382 543 Y HA 0.045 4.641 4.550 0.077 0.000 0.292 543 Y C 1.586 177.505 175.900 0.030 0.000 1.151 543 Y CA 0.362 58.491 58.100 0.049 0.000 1.198 543 Y CB -0.194 38.306 38.460 0.066 0.000 1.195 543 Y HN -0.094 nan 8.280 nan 0.000 0.530 544 L N 0.165 121.415 121.223 0.045 0.000 2.042 544 L HA -0.194 4.193 4.340 0.078 0.000 0.210 544 L C 2.287 179.102 176.870 -0.092 0.000 1.076 544 L CA 1.381 56.191 54.840 -0.050 0.000 0.749 544 L CB -1.438 40.649 42.059 0.047 0.000 0.893 544 L HN 0.349 nan 8.230 nan 0.000 0.432 545 L N -1.318 119.876 121.223 -0.048 0.000 2.141 545 L HA -0.113 4.274 4.340 0.078 0.000 0.209 545 L C 2.652 179.478 176.870 -0.073 0.000 1.094 545 L CA 1.690 56.501 54.840 -0.048 0.000 0.763 545 L CB -1.044 40.999 42.059 -0.026 0.000 0.908 545 L HN 0.338 nan 8.230 nan 0.000 0.437 546 S N -1.005 114.637 115.700 -0.097 0.000 2.399 546 S HA -0.141 4.375 4.470 0.078 0.000 0.231 546 S C 1.952 176.465 174.600 -0.145 0.000 1.022 546 S CA 1.288 59.425 58.200 -0.106 0.000 0.983 546 S CB -0.238 62.903 63.200 -0.098 0.000 0.803 546 S HN 0.532 nan 8.310 nan 0.000 0.480 547 L N 0.377 121.468 121.223 -0.220 0.000 2.418 547 L HA 0.094 4.480 4.340 0.078 0.000 0.218 547 L C 2.383 179.188 176.870 -0.109 0.000 1.125 547 L CA 0.718 55.443 54.840 -0.193 0.000 0.835 547 L CB -0.245 41.655 42.059 -0.265 0.000 0.953 547 L HN 0.393 nan 8.230 nan 0.000 0.454 548 E N -0.198 119.949 120.200 -0.090 0.000 2.083 548 E HA -0.013 4.384 4.350 0.078 0.000 0.193 548 E C 0.685 177.259 176.600 -0.043 0.000 0.950 548 E CA -0.107 56.259 56.400 -0.057 0.000 0.849 548 E CB 0.207 29.879 29.700 -0.047 0.000 0.827 548 E HN 0.294 nan 8.360 nan 0.000 0.465 549 E N 1.367 121.543 120.200 -0.040 0.000 2.392 549 E HA -0.005 4.391 4.350 0.078 0.000 0.256 549 E C -0.527 176.057 176.600 -0.026 0.000 1.145 549 E CA -0.402 55.981 56.400 -0.029 0.000 0.929 549 E CB 0.662 30.347 29.700 -0.025 0.000 0.998 549 E HN -0.087 nan 8.360 nan 0.000 0.442 550 E N 0.760 120.949 120.200 -0.018 0.000 2.442 550 E HA -0.065 4.331 4.350 0.078 0.000 0.260 550 E C 1.010 177.603 176.600 -0.012 0.000 1.148 550 E CA 0.480 56.872 56.400 -0.014 0.000 0.976 550 E CB 0.402 30.096 29.700 -0.009 0.000 0.967 550 E HN 0.409 nan 8.360 nan 0.000 0.454 551 R N 1.066 121.561 120.500 -0.009 0.000 2.081 551 R HA -0.095 4.292 4.340 0.078 0.000 0.235 551 R C -0.646 175.654 176.300 0.000 0.000 1.131 551 R CA 1.479 57.575 56.100 -0.005 0.000 0.960 551 R CB -1.090 29.208 30.300 -0.003 0.000 0.856 551 R HN 0.484 nan 8.270 nan 0.000 0.436 552 P HA 0.139 nan 4.420 nan 0.000 0.220 552 P C 0.990 178.296 177.300 0.010 0.000 1.154 552 P CA 0.930 64.033 63.100 0.007 0.000 0.830 552 P CB 0.057 31.761 31.700 0.007 0.000 0.803 553 A N 0.503 123.327 122.820 0.007 0.000 1.915 553 A HA -0.164 4.203 4.320 0.078 0.000 0.220 553 A C 1.359 178.950 177.584 0.012 0.000 1.198 553 A CA 1.192 53.235 52.037 0.010 0.000 0.647 553 A CB -1.483 17.517 19.000 0.000 0.000 0.825 553 A HN 0.080 nan 8.150 nan 0.000 0.456 557 D N 0.755 121.225 120.400 0.117 0.000 2.149 557 D HA -0.086 4.600 4.640 0.078 0.000 0.198 557 D C 1.978 178.325 176.300 0.078 0.000 0.990 557 D CA 0.954 55.018 54.000 0.107 0.000 0.839 557 D CB -0.082 40.737 40.800 0.031 0.000 0.948 557 D HN 0.298 nan 8.370 nan 0.000 0.460 558 R N 0.382 120.901 120.500 0.031 0.000 2.066 558 R HA -0.070 4.316 4.340 0.078 0.000 0.232 558 R C 2.230 178.527 176.300 -0.005 0.000 1.131 558 R CA 1.050 57.147 56.100 -0.006 0.000 0.955 558 R CB -0.115 30.177 30.300 -0.013 0.000 0.851 558 R HN 0.125 nan 8.270 nan 0.000 0.432 559 K N -0.077 120.314 120.400 -0.014 0.000 2.103 559 K HA -0.217 4.150 4.320 0.078 0.000 0.207 559 K C 1.741 178.289 176.600 -0.087 0.000 1.048 559 K CA 1.780 58.024 56.287 -0.072 0.000 0.930 559 K CB -0.061 32.359 32.500 -0.133 0.000 0.716 559 K HN 0.316 nan 8.250 nan 0.000 0.444 560 H N 0.038 119.101 119.070 -0.012 0.000 2.321 560 H HA -0.023 4.579 4.556 0.078 0.000 0.300 560 H C 2.012 177.336 175.328 -0.006 0.000 1.087 560 H CA 1.828 57.873 56.048 -0.005 0.000 1.319 560 H CB 0.228 29.985 29.762 -0.008 0.000 1.379 560 H HN 0.118 nan 8.280 nan 0.000 0.501 561 K N 0.270 120.730 120.400 0.100 0.000 2.057 561 K HA -0.123 4.243 4.320 0.078 0.000 0.207 561 K C 2.124 178.730 176.600 0.010 0.000 1.049 561 K CA 1.288 57.592 56.287 0.028 0.000 0.931 561 K CB -0.096 32.388 32.500 -0.028 0.000 0.714 561 K HN 0.290 nan 8.250 nan 0.000 0.440 562 I N 0.759 121.327 120.570 -0.004 0.000 2.226 562 I HA -0.347 3.869 4.170 0.078 0.000 0.245 562 I C 2.373 178.533 176.117 0.070 0.000 1.100 562 I CA 0.972 62.279 61.300 0.011 0.000 1.374 562 I CB -0.388 37.617 38.000 0.008 0.000 1.057 562 I HN 0.236 nan 8.210 nan 0.000 0.413 563 C N 0.306 119.643 119.300 0.062 0.000 2.419 563 C HA -0.056 4.451 4.460 0.078 0.000 0.281 563 C C 2.002 177.083 174.990 0.152 0.000 1.336 563 C CA 0.149 59.239 59.018 0.120 0.000 1.770 563 C CB -1.083 26.694 27.740 0.061 0.000 1.929 563 C HN 0.399 nan 8.230 nan 0.000 0.509 567 D N 0.875 121.243 120.400 -0.053 0.000 2.349 567 D HA 0.054 4.741 4.640 0.078 0.000 0.224 567 D C 0.857 177.083 176.300 -0.123 0.000 1.029 567 D CA 0.808 54.719 54.000 -0.148 0.000 0.879 567 D CB 0.118 40.905 40.800 -0.022 0.000 0.906 567 D HN 0.432 nan 8.370 nan 0.000 0.528 568 N N -0.426 118.250 118.700 -0.040 0.000 2.420 568 N HA 0.113 4.899 4.740 0.078 0.000 0.185 568 N C 1.891 177.465 175.510 0.108 0.000 1.033 568 N CA 0.225 53.302 53.050 0.045 0.000 0.879 568 N CB -0.127 38.418 38.487 0.096 0.000 1.071 568 N HN 0.060 nan 8.380 nan 0.000 0.437 569 L N 0.713 122.013 121.223 0.128 0.000 1.970 569 L HA -0.101 4.286 4.340 0.078 0.000 0.212 569 L C 2.424 179.463 176.870 0.281 0.000 1.071 569 L CA 1.291 56.310 54.840 0.299 0.000 0.751 569 L CB -0.355 41.935 42.059 0.386 0.000 0.889 569 L HN 0.167 nan 8.230 nan 0.000 0.432 570 R N -0.387 120.047 120.500 -0.110 0.000 2.241 570 R HA -0.130 4.257 4.340 0.078 0.000 0.224 570 R C 1.482 177.614 176.300 -0.281 0.000 1.101 570 R CA 1.165 57.106 56.100 -0.264 0.000 0.995 570 R CB -0.003 29.923 30.300 -0.624 0.000 0.870 570 R HN 0.580 nan 8.270 nan 0.000 0.463 571 G N -0.518 107.956 108.800 -0.543 0.000 2.376 571 G HA2 -0.267 3.739 3.960 0.078 0.000 0.208 571 G HA3 -0.267 3.739 3.960 0.078 0.000 0.208 571 G C 0.082 174.571 174.900 -0.685 0.000 1.032 571 G CA 0.196 44.493 45.100 -1.338 0.000 0.641 571 G HN 0.420 nan 8.290 nan 0.000 0.503 579 P HA 0.108 nan 4.420 nan 0.000 0.268 579 P C -0.534 176.765 177.300 -0.001 0.000 1.204 579 P CA -0.113 62.968 63.100 -0.033 0.000 0.768 579 P CB 1.035 32.680 31.700 -0.092 0.000 0.842 580 S N 1.839 117.556 115.700 0.028 0.000 2.549 580 S HA -0.017 4.499 4.470 0.078 0.000 0.286 580 S C 1.076 175.731 174.600 0.091 0.000 1.314 580 S CA -0.329 57.902 58.200 0.052 0.000 1.062 580 S CB 0.332 63.566 63.200 0.058 0.000 0.865 580 S HN 0.440 nan 8.310 nan 0.000 0.498 581 D N 1.742 122.197 120.400 0.091 0.000 2.263 581 D HA -0.111 4.576 4.640 0.078 0.000 0.208 581 D C 1.487 177.904 176.300 0.194 0.000 0.971 581 D CA 0.770 54.858 54.000 0.147 0.000 0.867 581 D CB -0.156 40.719 40.800 0.126 0.000 0.929 581 D HN 0.591 nan 8.370 nan 0.000 0.492 582 D N -0.210 120.268 120.400 0.130 0.000 2.149 582 D HA -0.203 4.483 4.640 0.078 0.000 0.198 582 D C 1.860 178.247 176.300 0.146 0.000 0.990 582 D CA 1.145 55.207 54.000 0.103 0.000 0.839 582 D CB -0.137 40.690 40.800 0.045 0.000 0.948 582 D HN 0.403 nan 8.370 nan 0.000 0.460 583 H N -1.614 117.506 119.070 0.084 0.000 2.319 583 H HA -0.174 4.426 4.556 0.074 0.000 0.299 583 H C 1.904 177.303 175.328 0.120 0.000 1.092 583 H CA 2.042 58.139 56.048 0.083 0.000 1.302 583 H CB -0.389 29.416 29.762 0.071 0.000 1.373 583 H HN 0.215 nan 8.280 nan 0.000 0.497 584 F N 0.029 120.131 119.950 0.254 0.000 2.206 584 F HA -0.075 4.490 4.527 0.063 0.000 0.298 584 F C 2.055 177.938 175.800 0.137 0.000 1.090 584 F CA 0.907 59.017 58.000 0.184 0.000 1.323 584 F CB -0.448 38.626 39.000 0.123 0.000 1.028 584 F HN 0.044 nan 8.300 nan 0.000 0.492 585 V N 0.602 120.580 119.914 0.107 0.000 2.343 585 V HA -0.287 3.879 4.120 0.078 0.000 0.247 585 V C 2.469 178.559 176.094 -0.006 0.000 1.051 585 V CA 1.912 64.241 62.300 0.048 0.000 1.036 585 V CB -0.722 31.221 31.823 0.201 0.000 0.654 585 V HN 0.324 nan 8.190 nan 0.000 0.451 586 Q N -0.297 119.511 119.800 0.012 0.000 2.124 586 Q HA -0.026 4.360 4.340 0.078 0.000 0.202 586 Q C 1.278 177.227 176.000 -0.085 0.000 0.977 586 Q CA 1.090 56.886 55.803 -0.011 0.000 0.850 586 Q CB -0.335 28.381 28.738 -0.036 0.000 0.901 586 Q HN 0.559 nan 8.270 nan 0.000 0.429 590 I N 1.845 122.355 120.570 -0.099 0.000 2.532 590 I HA 0.292 4.509 4.170 0.078 0.000 0.292 590 I C 1.482 177.545 176.117 -0.089 0.000 1.014 590 I CA 0.331 61.579 61.300 -0.087 0.000 1.340 590 I CB 0.299 38.252 38.000 -0.079 0.000 1.422 590 I HN 0.270 nan 8.210 nan 0.000 0.528 591 R N 3.176 123.628 120.500 -0.081 0.000 2.066 591 R HA -0.131 4.255 4.340 0.078 0.000 0.232 591 R C 1.837 178.090 176.300 -0.077 0.000 1.131 591 R CA 1.552 57.606 56.100 -0.077 0.000 0.955 591 R CB 0.087 30.346 30.300 -0.069 0.000 0.851 591 R HN 0.526 nan 8.270 nan 0.000 0.432 592 K N -0.713 119.636 120.400 -0.085 0.000 2.217 592 K HA -0.056 4.311 4.320 0.078 0.000 0.202 592 K C 1.829 178.388 176.600 -0.069 0.000 1.051 592 K CA 1.107 57.336 56.287 -0.095 0.000 0.952 592 K CB -0.073 32.340 32.500 -0.145 0.000 0.736 592 K HN 0.308 nan 8.250 nan 0.000 0.453 593 G N 1.336 110.094 108.800 -0.069 0.000 2.433 593 G HA2 -0.249 3.758 3.960 0.078 0.000 0.216 593 G HA3 -0.249 3.758 3.960 0.078 0.000 0.216 593 G C 1.258 176.126 174.900 -0.053 0.000 1.186 593 G CA 0.695 45.760 45.100 -0.058 0.000 0.779 593 G HN 0.245 nan 8.290 nan 0.000 0.543 594 K N -0.113 120.241 120.400 -0.077 0.000 2.097 594 K HA 0.006 4.372 4.320 0.078 0.000 0.206 594 K C 1.773 178.343 176.600 -0.049 0.000 1.049 594 K CA 0.292 56.533 56.287 -0.076 0.000 0.933 594 K CB -0.012 32.426 32.500 -0.103 0.000 0.717 594 K HN 0.080 nan 8.250 nan 0.000 0.442 598 A N 0.407 123.221 122.820 -0.010 0.000 2.121 598 A HA -0.085 4.281 4.320 0.078 0.000 0.218 598 A C 1.953 179.519 177.584 -0.031 0.000 1.154 598 A CA 1.978 53.971 52.037 -0.072 0.000 0.679 598 A CB -0.314 18.645 19.000 -0.070 0.000 0.795 598 A HN 0.587 nan 8.150 nan 0.000 0.458 599 R N -1.218 119.308 120.500 0.044 0.000 2.365 599 R HA 0.388 4.775 4.340 0.078 0.000 0.223 599 R C 1.221 177.633 176.300 0.186 0.000 0.899 599 R CA 0.192 56.348 56.100 0.094 0.000 1.059 599 R CB 0.131 30.512 30.300 0.135 0.000 1.086 599 R HN 0.504 nan 8.270 nan 0.000 0.522 600 I N 0.270 120.941 120.570 0.169 0.000 2.867 600 I HA -0.098 4.119 4.170 0.078 0.000 0.265 600 I C 1.756 177.987 176.117 0.191 0.000 1.162 600 I CA 0.552 62.007 61.300 0.257 0.000 1.471 600 I CB 0.030 38.151 38.000 0.201 0.000 1.123 600 I HN 0.081 nan 8.210 nan 0.000 0.440 601 L N 1.454 122.712 121.223 0.057 0.000 2.043 601 L HA -0.179 4.207 4.340 0.078 0.000 0.212 601 L C -0.330 176.501 176.870 -0.065 0.000 1.075 601 L CA 1.825 56.657 54.840 -0.014 0.000 0.752 601 L CB -2.083 39.890 42.059 -0.144 0.000 0.891 601 L HN 0.202 nan 8.230 nan 0.000 0.432 602 P HA -0.156 nan 4.420 nan 0.000 0.223 602 P C 1.138 178.201 177.300 -0.395 0.000 1.144 602 P CA 1.458 64.362 63.100 -0.326 0.000 0.783 602 P CB 0.006 31.405 31.700 -0.502 0.000 0.771 603 F N -1.811 118.127 119.950 -0.021 0.000 2.582 603 F HA 0.151 4.724 4.527 0.076 0.000 0.290 603 F C 1.372 177.145 175.800 -0.044 0.000 1.115 603 F CA -0.136 57.846 58.000 -0.031 0.000 1.445 603 F CB -0.751 38.231 39.000 -0.029 0.000 1.126 603 F HN -0.262 nan 8.300 nan 0.000 0.574 604 L N 0.957 122.249 121.223 0.115 0.000 2.467 604 L HA 0.123 4.510 4.340 0.078 0.000 0.270 604 L C 1.060 177.899 176.870 -0.051 0.000 1.205 604 L CA -0.520 54.331 54.840 0.017 0.000 0.828 604 L CB 0.292 42.361 42.059 0.018 0.000 1.101 604 L HN 0.118 nan 8.230 nan 0.000 0.479 605 S N 0.343 115.978 115.700 -0.109 0.000 2.608 605 S HA 0.065 4.582 4.470 0.078 0.000 0.261 605 S C 1.098 175.629 174.600 -0.115 0.000 1.314 605 S CA -0.368 57.762 58.200 -0.117 0.000 0.992 605 S CB 1.089 64.209 63.200 -0.133 0.000 0.935 605 S HN 0.650 nan 8.310 nan 0.000 0.564 606 T N 0.766 115.255 114.554 -0.108 0.000 2.759 606 T HA -0.114 4.283 4.350 0.078 0.000 0.269 606 T C 1.711 176.382 174.700 -0.049 0.000 1.042 606 T CA 1.595 63.650 62.100 -0.075 0.000 1.140 606 T CB -0.412 68.421 68.868 -0.057 0.000 0.864 606 T HN 0.674 nan 8.240 nan 0.000 0.455 607 E N 1.228 121.383 120.200 -0.075 0.000 2.072 607 E HA -0.082 4.315 4.350 0.078 0.000 0.190 607 E C 2.317 178.850 176.600 -0.112 0.000 0.982 607 E CA 1.120 57.476 56.400 -0.073 0.000 0.803 607 E CB -0.134 29.518 29.700 -0.081 0.000 0.755 607 E HN 0.584 nan 8.360 nan 0.000 0.453 608 Q N -0.293 119.369 119.800 -0.231 0.000 2.124 608 Q HA -0.081 4.306 4.340 0.078 0.000 0.202 608 Q C 2.032 177.969 176.000 -0.105 0.000 0.977 608 Q CA 1.424 56.978 55.803 -0.415 0.000 0.850 608 Q CB -0.072 28.214 28.738 -0.755 0.000 0.901 608 Q HN 0.227 nan 8.270 nan 0.000 0.429 609 A N 0.818 123.618 122.820 -0.033 0.000 1.898 609 A HA 0.037 4.404 4.320 0.078 0.000 0.214 609 A C 2.264 179.929 177.584 0.136 0.000 1.183 609 A CA 1.169 53.259 52.037 0.088 0.000 0.622 609 A CB -0.595 18.451 19.000 0.077 0.000 0.824 609 A HN 0.361 nan 8.150 nan 0.000 0.444 610 A N 0.149 123.012 122.820 0.072 0.000 2.019 610 A HA -0.178 4.188 4.320 0.078 0.000 0.219 610 A C 1.780 179.394 177.584 0.050 0.000 1.164 610 A CA 2.162 54.237 52.037 0.063 0.000 0.644 610 A CB -0.568 18.453 19.000 0.034 0.000 0.805 610 A HN 0.578 nan 8.150 nan 0.000 0.449 611 D N -0.153 120.277 120.400 0.050 0.000 2.091 611 D HA -0.129 4.557 4.640 0.078 0.000 0.199 611 D C 1.756 178.062 176.300 0.011 0.000 0.980 611 D CA 1.198 55.226 54.000 0.046 0.000 0.831 611 D CB -0.147 40.717 40.800 0.107 0.000 0.987 611 D HN 0.237 nan 8.370 nan 0.000 0.460 612 I N 0.658 121.255 120.570 0.046 0.000 2.163 612 I HA -0.124 4.092 4.170 0.078 0.000 0.243 612 I C 1.587 177.761 176.117 0.096 0.000 1.085 612 I CA 0.420 61.703 61.300 -0.029 0.000 1.347 612 I CB -1.423 36.668 38.000 0.151 0.000 1.044 612 I HN 0.217 nan 8.210 nan 0.000 0.408 616 T N 2.445 117.127 114.554 0.212 0.000 2.770 616 T HA 0.111 4.507 4.350 0.078 0.000 0.263 616 T C 2.208 177.022 174.700 0.189 0.000 1.039 616 T CA 1.415 63.689 62.100 0.291 0.000 1.142 616 T CB -0.406 68.650 68.868 0.313 0.000 0.868 616 T HN 0.460 nan 8.240 nan 0.000 0.435 617 A N 1.054 123.927 122.820 0.089 0.000 2.216 617 A HA 0.033 4.400 4.320 0.078 0.000 0.214 617 A C 2.192 179.874 177.584 0.163 0.000 1.160 617 A CA 1.125 53.209 52.037 0.078 0.000 0.725 617 A CB -0.455 18.542 19.000 -0.006 0.000 0.784 617 A HN 0.404 nan 8.150 nan 0.000 0.472 618 R N -0.390 120.207 120.500 0.160 0.000 2.128 618 R HA 0.100 4.486 4.340 0.078 0.000 0.211 618 R C 0.407 176.862 176.300 0.259 0.000 1.067 618 R CA 1.103 57.311 56.100 0.179 0.000 1.010 618 R CB -0.052 30.312 30.300 0.107 0.000 0.922 618 R HN 0.556 nan 8.270 nan 0.000 0.457 619 N N 0.706 119.545 118.700 0.232 0.000 2.389 619 N HA 0.039 4.826 4.740 0.078 0.000 0.260 619 N C 0.351 175.990 175.510 0.214 0.000 1.191 619 N CA -0.377 52.813 53.050 0.233 0.000 0.885 619 N CB 0.823 39.458 38.487 0.247 0.000 1.162 619 N HN 0.059 nan 8.380 nan 0.000 0.512 620 L N 1.794 123.103 121.223 0.143 0.000 2.027 620 L HA 0.089 4.476 4.340 0.078 0.000 0.206 620 L C -0.949 175.925 176.870 0.006 0.000 1.074 620 L CA 1.863 56.749 54.840 0.077 0.000 0.745 620 L CB -0.768 41.306 42.059 0.024 0.000 0.898 620 L HN 0.051 nan 8.230 nan 0.000 0.433 621 P HA -0.228 nan 4.420 nan 0.000 0.217 621 P C 1.539 178.877 177.300 0.064 0.000 1.148 621 P CA 1.543 64.595 63.100 -0.080 0.000 0.828 621 P CB -0.183 31.436 31.700 -0.134 0.000 0.783 622 F N -0.460 119.479 119.950 -0.018 0.000 2.335 622 F HA 0.057 4.633 4.527 0.082 0.000 0.296 622 F C 1.818 177.622 175.800 0.007 0.000 1.091 622 F CA 0.865 58.867 58.000 0.003 0.000 1.399 622 F CB -0.626 38.386 39.000 0.018 0.000 1.067 622 F HN -0.277 nan 8.300 nan 0.000 0.520 623 L N -0.145 121.052 121.223 -0.044 0.000 2.291 623 L HA -0.151 4.236 4.340 0.078 0.000 0.214 623 L C 2.247 179.042 176.870 -0.125 0.000 1.120 623 L CA 0.856 55.622 54.840 -0.124 0.000 0.799 623 L CB -0.512 41.569 42.059 0.038 0.000 0.925 623 L HN 0.188 nan 8.230 nan 0.000 0.446 624 I N -0.201 120.330 120.570 -0.065 0.000 2.277 624 I HA -0.223 3.994 4.170 0.078 0.000 0.243 624 I C 2.338 178.402 176.117 -0.087 0.000 1.094 624 I CA 1.172 62.449 61.300 -0.037 0.000 1.393 624 I CB -0.194 37.806 38.000 -0.000 0.000 1.078 624 I HN 0.171 nan 8.210 nan 0.000 0.417 625 K N 0.651 120.979 120.400 -0.121 0.000 2.283 625 K HA -0.115 4.252 4.320 0.078 0.000 0.202 625 K C 1.871 178.360 176.600 -0.186 0.000 1.048 625 K CA 0.791 57.005 56.287 -0.122 0.000 0.948 625 K CB -0.008 32.441 32.500 -0.085 0.000 0.742 625 K HN 0.162 nan 8.250 nan 0.000 0.458 626 K N 0.817 121.032 120.400 -0.308 0.000 2.305 626 K HA -0.066 4.301 4.320 0.078 0.000 0.199 626 K C 0.967 177.455 176.600 -0.186 0.000 1.047 626 K CA 0.875 56.977 56.287 -0.308 0.000 0.976 626 K CB 0.119 32.320 32.500 -0.498 0.000 0.765 626 K HN 0.079 nan 8.250 nan 0.000 0.474 627 D N 0.664 120.975 120.400 -0.148 0.000 2.325 627 D HA 0.129 4.816 4.640 0.078 0.000 0.225 627 D C 1.304 177.563 176.300 -0.069 0.000 1.096 627 D CA 0.190 54.131 54.000 -0.098 0.000 0.844 627 D CB 0.299 41.054 40.800 -0.076 0.000 0.925 627 D HN 0.064 nan 8.370 nan 0.000 0.513 628 A N 0.129 122.905 122.820 -0.073 0.000 1.859 628 A HA -0.314 4.052 4.320 0.078 0.000 0.218 628 A C 2.035 179.597 177.584 -0.038 0.000 1.209 628 A CA 1.898 53.906 52.037 -0.049 0.000 0.639 628 A CB -0.494 18.476 19.000 -0.051 0.000 0.835 628 A HN 0.303 nan 8.150 nan 0.000 0.450 629 Q N -0.736 119.039 119.800 -0.042 0.000 2.084 629 Q HA 0.003 4.390 4.340 0.078 0.000 0.194 629 Q C 1.808 177.788 176.000 -0.034 0.000 0.969 629 Q CA 1.319 57.102 55.803 -0.033 0.000 0.829 629 Q CB -0.338 28.381 28.738 -0.032 0.000 0.904 629 Q HN 0.623 nan 8.270 nan 0.000 0.464 630 D N 1.067 121.441 120.400 -0.043 0.000 2.116 630 D HA -0.193 4.494 4.640 0.078 0.000 0.193 630 D C -0.165 176.112 176.300 -0.039 0.000 0.998 630 D CA 1.320 55.294 54.000 -0.044 0.000 0.836 630 D CB -0.119 40.647 40.800 -0.056 0.000 0.951 630 D HN 0.318 nan 8.370 nan 0.000 0.449 631 E N -1.452 118.723 120.200 -0.041 0.000 2.252 631 E HA -0.185 4.212 4.350 0.078 0.000 0.199 631 E C -0.023 176.554 176.600 -0.038 0.000 1.352 631 E CA -0.331 56.051 56.400 -0.030 0.000 0.682 631 E CB -0.784 28.907 29.700 -0.014 0.000 1.142 631 E HN 0.060 nan 8.360 nan 0.000 0.367 632 V N 1.480 121.356 119.914 -0.063 0.000 3.570 632 V HA 0.016 4.182 4.120 0.078 0.000 0.257 632 V C 2.056 178.072 176.094 -0.129 0.000 1.272 632 V CA 0.614 62.867 62.300 -0.078 0.000 1.079 632 V CB 0.025 31.801 31.823 -0.078 0.000 0.829 632 V HN 0.462 nan 8.190 nan 0.000 0.454 633 L N 0.813 121.929 121.223 -0.179 0.000 2.054 633 L HA -0.220 4.166 4.340 0.078 0.000 0.220 633 L C -0.221 176.338 176.870 -0.517 0.000 1.081 633 L CA 2.192 56.790 54.840 -0.405 0.000 0.780 633 L CB -1.851 39.975 42.059 -0.389 0.000 0.893 633 L HN 0.356 nan 8.230 nan 0.000 0.438 634 P HA -0.178 nan 4.420 nan 0.000 0.222 634 P C 1.629 178.917 177.300 -0.020 0.000 1.142 634 P CA 1.412 64.513 63.100 0.002 0.000 0.788 634 P CB -0.477 31.266 31.700 0.072 0.000 0.767 635 C N -3.321 115.926 119.300 -0.089 0.000 2.449 635 C HA 0.074 4.581 4.460 0.078 0.000 0.283 635 C C 2.173 177.119 174.990 -0.074 0.000 1.453 635 C CA -0.007 58.977 59.018 -0.058 0.000 1.779 635 C CB -2.151 25.552 27.740 -0.061 0.000 1.779 635 C HN 0.111 nan 8.230 nan 0.000 0.546 636 L N -0.336 120.813 121.223 -0.124 0.000 2.529 636 L HA 0.147 4.533 4.340 0.078 0.000 0.223 636 L C 2.495 179.465 176.870 0.166 0.000 1.113 636 L CA 0.052 54.828 54.840 -0.106 0.000 0.861 636 L CB -0.450 41.558 42.059 -0.084 0.000 1.012 636 L HN 0.257 nan 8.230 nan 0.000 0.461 637 L N -0.469 120.933 121.223 0.299 0.000 2.042 637 L HA -0.205 4.181 4.340 0.078 0.000 0.210 637 L C 2.643 179.676 176.870 0.271 0.000 1.076 637 L CA 1.906 57.010 54.840 0.440 0.000 0.749 637 L CB -0.507 41.775 42.059 0.372 0.000 0.893 637 L HN 0.179 nan 8.230 nan 0.000 0.432 638 S N -0.773 115.012 115.700 0.142 0.000 2.355 638 S HA -0.023 4.493 4.470 0.078 0.000 0.222 638 S C -0.329 174.308 174.600 0.061 0.000 1.031 638 S CA 1.274 59.529 58.200 0.093 0.000 0.993 638 S CB -1.026 62.203 63.200 0.047 0.000 0.859 638 S HN 0.332 nan 8.310 nan 0.000 0.453 639 P HA -0.009 nan 4.420 nan 0.000 0.218 639 P C 0.707 177.972 177.300 -0.058 0.000 1.149 639 P CA 0.951 63.978 63.100 -0.122 0.000 0.817 639 P CB -0.092 31.428 31.700 -0.300 0.000 0.785 640 F N 0.238 120.272 119.950 0.139 0.000 2.234 640 F HA -0.075 4.503 4.527 0.085 0.000 0.296 640 F C 2.474 178.363 175.800 0.148 0.000 1.089 640 F CA 1.343 59.433 58.000 0.150 0.000 1.343 640 F CB -1.563 37.553 39.000 0.193 0.000 1.040 640 F HN -0.053 nan 8.300 nan 0.000 0.498 641 S N 0.103 116.005 115.700 0.335 0.000 2.419 641 S HA -0.160 4.356 4.470 0.078 0.000 0.233 641 S C 1.943 176.742 174.600 0.332 0.000 1.016 641 S CA 1.109 59.482 58.200 0.289 0.000 0.974 641 S CB -0.910 62.433 63.200 0.238 0.000 0.786 641 S HN 0.420 nan 8.310 nan 0.000 0.492 642 L N -0.049 121.331 121.223 0.261 0.000 2.162 642 L HA 0.171 4.558 4.340 0.078 0.000 0.205 642 L C 2.502 179.576 176.870 0.340 0.000 1.086 642 L CA 0.548 55.544 54.840 0.260 0.000 0.778 642 L CB -0.513 41.634 42.059 0.147 0.000 0.928 642 L HN 0.305 nan 8.230 nan 0.000 0.446 643 L N 0.275 121.668 121.223 0.284 0.000 2.083 643 L HA -0.178 4.209 4.340 0.078 0.000 0.209 643 L C 2.279 179.306 176.870 0.260 0.000 1.083 643 L CA 1.710 56.712 54.840 0.270 0.000 0.752 643 L CB -0.432 41.782 42.059 0.257 0.000 0.899 643 L HN 0.114 nan 8.230 nan 0.000 0.433 644 L N -1.498 119.843 121.223 0.196 0.000 2.127 644 L HA -0.236 4.151 4.340 0.078 0.000 0.211 644 L C 1.761 178.581 176.870 -0.084 0.000 1.089 644 L CA 1.182 56.032 54.840 0.017 0.000 0.757 644 L CB -0.789 41.210 42.059 -0.100 0.000 0.899 644 L HN 0.282 nan 8.230 nan 0.000 0.434 645 Y N -1.578 118.750 120.300 0.046 0.000 2.488 645 Y HA -0.018 4.580 4.550 0.079 0.000 0.319 645 Y C 1.831 177.613 175.900 -0.196 0.000 1.212 645 Y CA 0.390 58.450 58.100 -0.067 0.000 1.273 645 Y CB -0.404 37.998 38.460 -0.096 0.000 1.074 645 Y HN 0.203 nan 8.280 nan 0.000 0.503 646 H N -1.069 118.059 119.070 0.097 0.000 3.058 646 H HA 0.352 4.954 4.556 0.077 0.000 0.266 646 H C -0.332 175.008 175.328 0.020 0.000 1.135 646 H CA 0.175 56.258 56.048 0.058 0.000 1.174 646 H CB 0.725 30.522 29.762 0.058 0.000 1.581 646 H HN 0.151 nan 8.280 nan 0.000 0.553 647 L N 1.988 123.258 121.223 0.077 0.000 2.346 647 L HA 0.406 4.792 4.340 0.078 0.000 0.276 647 L C -2.308 174.547 176.870 -0.026 0.000 1.006 647 L CA -2.045 52.811 54.840 0.028 0.000 0.817 647 L CB 1.984 44.056 42.059 0.022 0.000 1.272 647 L HN -0.132 nan 8.230 nan 0.000 0.421 648 P HA 0.070 nan 4.420 nan 0.000 0.273 648 P C 0.490 177.749 177.300 -0.069 0.000 1.250 648 P CA -0.465 62.608 63.100 -0.045 0.000 0.793 648 P CB 0.583 32.268 31.700 -0.025 0.000 1.011 649 S N -1.131 114.511 115.700 -0.096 0.000 2.507 649 S HA -0.077 4.439 4.470 0.078 0.000 0.235 649 S C 1.499 176.066 174.600 -0.054 0.000 0.988 649 S CA 0.828 58.947 58.200 -0.135 0.000 0.944 649 S CB -1.148 61.935 63.200 -0.195 0.000 0.762 649 S HN 0.199 nan 8.310 nan 0.000 0.526 650 V N 1.184 121.082 119.914 -0.026 0.000 2.649 650 V HA -0.011 4.156 4.120 0.078 0.000 0.248 650 V C 2.839 178.942 176.094 0.015 0.000 1.054 650 V CA 1.565 63.868 62.300 0.005 0.000 1.073 650 V CB -0.706 31.118 31.823 0.002 0.000 0.699 650 V HN 0.635 nan 8.190 nan 0.000 0.463 651 S N -0.077 115.625 115.700 0.003 0.000 2.377 651 S HA -0.067 4.450 4.470 0.078 0.000 0.223 651 S C 2.000 176.609 174.600 0.016 0.000 1.030 651 S CA 0.840 59.044 58.200 0.008 0.000 0.970 651 S CB -0.136 63.067 63.200 0.005 0.000 0.830 651 S HN 0.364 nan 8.310 nan 0.000 0.473 652 I N 1.916 122.491 120.570 0.009 0.000 2.226 652 I HA -0.109 4.108 4.170 0.078 0.000 0.245 652 I C 2.449 178.639 176.117 0.121 0.000 1.100 652 I CA 1.490 62.810 61.300 0.034 0.000 1.374 652 I CB -2.088 35.903 38.000 -0.015 0.000 1.057 652 I HN 0.327 nan 8.210 nan 0.000 0.413 653 T N 0.137 114.786 114.554 0.159 0.000 2.708 653 T HA -0.160 4.237 4.350 0.078 0.000 0.266 653 T C 2.147 176.905 174.700 0.096 0.000 1.037 653 T CA 1.911 64.142 62.100 0.218 0.000 1.146 653 T CB -0.263 68.747 68.868 0.238 0.000 0.865 653 T HN 0.290 nan 8.240 nan 0.000 0.435 654 S N 0.484 116.220 115.700 0.059 0.000 2.399 654 S HA 0.000 4.517 4.470 0.078 0.000 0.231 654 S C 1.984 176.591 174.600 0.011 0.000 1.022 654 S CA 0.805 59.021 58.200 0.026 0.000 0.983 654 S CB -0.453 62.758 63.200 0.018 0.000 0.803 654 S HN 0.399 nan 8.310 nan 0.000 0.480 655 L N 0.592 121.824 121.223 0.015 0.000 2.072 655 L HA 0.000 4.387 4.340 0.078 0.000 0.205 655 L C 2.428 179.292 176.870 -0.011 0.000 1.079 655 L CA 0.876 55.713 54.840 -0.005 0.000 0.752 655 L CB -0.415 41.637 42.059 -0.013 0.000 0.906 655 L HN 0.331 nan 8.230 nan 0.000 0.436 656 L N -0.631 120.595 121.223 0.006 0.000 2.017 656 L HA -0.229 4.157 4.340 0.078 0.000 0.208 656 L C 2.879 179.722 176.870 -0.044 0.000 1.073 656 L CA 1.321 56.149 54.840 -0.021 0.000 0.745 656 L CB -0.435 41.608 42.059 -0.025 0.000 0.894 656 L HN 0.222 nan 8.230 nan 0.000 0.432 657 R N -0.561 119.917 120.500 -0.037 0.000 2.091 657 R HA -0.248 4.139 4.340 0.078 0.000 0.238 657 R C 2.290 178.546 176.300 -0.073 0.000 1.136 657 R CA 1.719 57.786 56.100 -0.054 0.000 0.959 657 R CB -0.283 29.995 30.300 -0.036 0.000 0.856 657 R HN 0.272 nan 8.270 nan 0.000 0.437 658 Q N 0.900 120.666 119.800 -0.058 0.000 2.079 658 Q HA -0.066 4.320 4.340 0.078 0.000 0.200 658 Q C 0.691 176.647 176.000 -0.073 0.000 0.974 658 Q CA 1.025 56.783 55.803 -0.075 0.000 0.840 658 Q CB -0.240 28.479 28.738 -0.032 0.000 0.898 658 Q HN 0.115 nan 8.270 nan 0.000 0.430 662 L N 1.618 122.769 121.223 -0.121 0.000 2.483 662 L HA 0.331 4.717 4.340 0.078 0.000 0.276 662 L C -1.348 175.481 176.870 -0.068 0.000 1.213 662 L CA -0.994 53.799 54.840 -0.077 0.000 0.843 662 L CB 0.197 42.217 42.059 -0.065 0.000 1.107 662 L HN 0.185 nan 8.230 nan 0.000 0.487 663 P HA 0.003 nan 4.420 nan 0.000 0.268 663 P C -0.237 177.042 177.300 -0.034 0.000 1.205 663 P CA -0.267 62.809 63.100 -0.039 0.000 0.771 663 P CB 0.706 32.391 31.700 -0.026 0.000 0.858 664 Q N 1.240 121.021 119.800 -0.032 0.000 2.170 664 Q HA -0.118 4.269 4.340 0.078 0.000 0.203 664 Q C 1.927 177.916 176.000 -0.018 0.000 0.976 664 Q CA 1.652 57.440 55.803 -0.025 0.000 0.858 664 Q CB -0.634 28.091 28.738 -0.021 0.000 0.907 664 Q HN 0.530 nan 8.270 nan 0.000 0.433 665 S N -0.527 115.163 115.700 -0.016 0.000 2.515 665 S HA 0.078 4.595 4.470 0.078 0.000 0.231 665 S C 1.187 175.780 174.600 -0.011 0.000 0.987 665 S CA 0.873 59.066 58.200 -0.012 0.000 0.936 665 S CB -0.125 63.069 63.200 -0.010 0.000 0.766 665 S HN 0.437 nan 8.310 nan 0.000 0.528 666 A N -0.996 121.815 122.820 -0.015 0.000 3.172 666 A HA -0.073 4.294 4.320 0.078 0.000 0.263 666 A C 0.766 178.343 177.584 -0.012 0.000 1.215 666 A CA 1.003 53.031 52.037 -0.014 0.000 1.065 666 A CB -2.756 16.238 19.000 -0.010 0.000 1.148 666 A HN 1.448 nan 8.150 nan 0.000 0.904 667 A N 0.259 123.072 122.820 -0.011 0.000 2.366 667 A HA 0.583 4.950 4.320 0.078 0.000 0.250 667 A C 0.897 178.477 177.584 -0.007 0.000 1.099 667 A CA 0.889 52.921 52.037 -0.009 0.000 0.794 667 A CB -0.097 18.899 19.000 -0.007 0.000 1.056 667 A HN 1.896 nan 8.150 nan 0.000 0.499 668 T N 0.356 114.909 114.554 -0.001 0.000 2.747 668 T HA 0.533 4.929 4.350 0.078 0.000 0.301 668 T C -2.581 172.126 174.700 0.011 0.000 0.952 668 T CA -1.480 60.626 62.100 0.009 0.000 0.983 668 T CB 0.155 69.034 68.868 0.019 0.000 0.930 668 T HN 0.390 nan 8.240 nan 0.000 0.494 669 P HA 0.260 nan 4.420 nan 0.000 0.260 669 P C 1.004 178.311 177.300 0.012 0.000 1.207 669 P CA -0.277 62.825 63.100 0.004 0.000 0.780 669 P CB 0.305 32.003 31.700 -0.003 0.000 0.789 670 A N 3.918 126.745 122.820 0.012 0.000 1.917 670 A HA -0.118 4.248 4.320 0.078 0.000 0.219 670 A C 0.954 178.544 177.584 0.010 0.000 1.182 670 A CA 1.515 53.561 52.037 0.015 0.000 0.633 670 A CB -0.586 18.421 19.000 0.011 0.000 0.819 670 A HN 0.433 nan 8.150 nan 0.000 0.448 671 L N -2.705 118.521 121.223 0.004 0.000 2.558 671 L HA 0.551 4.938 4.340 0.078 0.000 0.260 671 L C 0.849 177.716 176.870 -0.004 0.000 1.130 671 L CA -0.050 54.789 54.840 -0.001 0.000 1.049 671 L CB 0.631 42.690 42.059 -0.000 0.000 1.758 671 L HN 0.115 nan 8.230 nan 0.000 0.555 672 S N -0.801 114.896 115.700 -0.005 0.000 2.690 672 S HA 0.595 5.111 4.470 0.078 0.000 0.291 672 S C -0.766 173.838 174.600 0.007 0.000 1.138 672 S CA -0.577 57.620 58.200 -0.004 0.000 1.013 672 S CB 0.563 63.758 63.200 -0.009 0.000 1.053 672 S HN 0.687 nan 8.310 nan 0.000 0.539 673 N N 1.755 120.466 118.700 0.017 0.000 2.361 673 N HA 0.505 5.291 4.740 0.078 0.000 0.302 673 N C -2.519 173.025 175.510 0.057 0.000 1.074 673 N CA -1.729 51.342 53.050 0.035 0.000 0.850 673 N CB 1.101 39.609 38.487 0.034 0.000 1.228 673 N HN 0.142 nan 8.380 nan 0.000 0.491 674 P HA -0.238 nan 4.420 nan 0.000 0.217 674 P C 0.759 178.103 177.300 0.073 0.000 1.148 674 P CA 1.397 64.529 63.100 0.053 0.000 0.834 674 P CB 0.005 31.735 31.700 0.050 0.000 0.783 675 H N -0.836 118.241 119.070 0.011 0.000 2.293 675 H HA -0.120 4.446 4.556 0.018 0.000 0.300 675 H C 1.856 177.186 175.328 0.004 0.000 1.082 675 H CA 1.394 57.451 56.048 0.015 0.000 1.308 675 H CB -0.720 29.050 29.762 0.013 0.000 1.375 675 H HN -0.084 nan 8.280 nan 0.000 0.495 676 L N 0.239 121.596 121.223 0.222 0.000 2.083 676 L HA -0.122 4.264 4.340 0.078 0.000 0.209 676 L C 2.179 179.070 176.870 0.034 0.000 1.083 676 L CA 2.120 57.035 54.840 0.125 0.000 0.752 676 L CB -0.931 41.171 42.059 0.072 0.000 0.899 676 L HN 0.354 nan 8.230 nan 0.000 0.433 677 T N 0.015 114.583 114.554 0.024 0.000 2.708 677 T HA -0.165 4.231 4.350 0.078 0.000 0.266 677 T C 1.899 176.591 174.700 -0.013 0.000 1.037 677 T CA 1.447 63.548 62.100 0.001 0.000 1.146 677 T CB -0.592 68.279 68.868 0.004 0.000 0.865 677 T HN 0.527 nan 8.240 nan 0.000 0.435 678 A N 0.743 123.548 122.820 -0.024 0.000 2.019 678 A HA -0.032 4.334 4.320 0.078 0.000 0.219 678 A C 2.517 180.073 177.584 -0.048 0.000 1.164 678 A CA 1.171 53.184 52.037 -0.039 0.000 0.644 678 A CB -0.808 18.156 19.000 -0.059 0.000 0.805 678 A HN 0.384 nan 8.150 nan 0.000 0.449 679 V N -0.171 119.707 119.914 -0.059 0.000 2.346 679 V HA -0.167 3.999 4.120 0.078 0.000 0.244 679 V C 2.436 178.505 176.094 -0.042 0.000 1.037 679 V CA 1.617 63.881 62.300 -0.060 0.000 1.029 679 V CB -0.649 31.139 31.823 -0.058 0.000 0.663 679 V HN 0.577 nan 8.190 nan 0.000 0.454 680 L N -0.266 120.939 121.223 -0.030 0.000 2.265 680 L HA -0.175 4.212 4.340 0.078 0.000 0.215 680 L C 2.284 179.143 176.870 -0.019 0.000 1.117 680 L CA 1.360 56.184 54.840 -0.026 0.000 0.782 680 L CB -0.475 41.569 42.059 -0.025 0.000 0.914 680 L HN 0.421 nan 8.230 nan 0.000 0.441 681 Q N -0.654 119.137 119.800 -0.015 0.000 2.360 681 Q HA 0.070 4.456 4.340 0.078 0.000 0.202 681 Q C 0.319 176.320 176.000 0.001 0.000 0.915 681 Q CA -0.115 55.683 55.803 -0.008 0.000 0.943 681 Q CB 0.229 28.962 28.738 -0.009 0.000 1.064 681 Q HN 0.331 nan 8.270 nan 0.000 0.511 682 N N 0.800 119.502 118.700 0.003 0.000 2.342 682 N HA 0.105 4.891 4.740 0.078 0.000 0.293 682 N C 0.200 175.735 175.510 0.041 0.000 1.026 682 N CA -0.081 52.985 53.050 0.027 0.000 0.857 682 N CB 1.317 39.828 38.487 0.039 0.000 1.256 682 N HN -0.110 nan 8.380 nan 0.000 0.484 683 K N 1.779 122.220 120.400 0.068 0.000 2.000 683 K HA -0.206 4.161 4.320 0.078 0.000 0.218 683 K C 1.629 178.302 176.600 0.122 0.000 1.053 683 K CA 1.798 58.136 56.287 0.085 0.000 0.946 683 K CB -0.326 32.231 32.500 0.095 0.000 0.723 683 K HN 0.532 nan 8.250 nan 0.000 0.446 684 F N 1.433 121.402 119.950 0.032 0.000 2.069 684 F HA -0.163 4.407 4.527 0.071 0.000 0.298 684 F C 2.096 177.923 175.800 0.045 0.000 1.113 684 F CA 1.938 59.968 58.000 0.050 0.000 1.214 684 F CB -1.015 38.020 39.000 0.058 0.000 0.978 684 F HN 0.078 nan 8.300 nan 0.000 0.474 685 G N 0.869 109.536 108.800 -0.221 0.000 2.491 685 G HA2 -0.325 3.682 3.960 0.078 0.000 0.218 685 G HA3 -0.325 3.682 3.960 0.078 0.000 0.218 685 G C 1.628 176.382 174.900 -0.242 0.000 1.180 685 G CA 1.135 46.041 45.100 -0.323 0.000 0.774 685 G HN 0.472 nan 8.290 nan 0.000 0.562 686 L N 1.128 122.281 121.223 -0.116 0.000 2.046 686 L HA 0.001 4.388 4.340 0.078 0.000 0.208 686 L C 2.926 179.755 176.870 -0.068 0.000 1.077 686 L CA 2.444 57.242 54.840 -0.069 0.000 0.747 686 L CB -0.737 41.308 42.059 -0.024 0.000 0.896 686 L HN 0.192 nan 8.230 nan 0.000 0.432 687 S N -0.304 115.355 115.700 -0.067 0.000 2.348 687 S HA -0.187 4.330 4.470 0.078 0.000 0.221 687 S C 1.832 176.393 174.600 -0.065 0.000 1.033 687 S CA 1.576 59.762 58.200 -0.023 0.000 1.010 687 S CB -0.705 62.523 63.200 0.047 0.000 0.891 687 S HN 0.472 nan 8.310 nan 0.000 0.442 688 L N 1.615 122.708 121.223 -0.216 0.000 2.079 688 L HA -0.019 4.367 4.340 0.078 0.000 0.210 688 L C 2.015 178.804 176.870 -0.135 0.000 1.081 688 L CA 1.374 56.081 54.840 -0.220 0.000 0.752 688 L CB -0.749 41.000 42.059 -0.517 0.000 0.896 688 L HN 0.293 nan 8.230 nan 0.000 0.433 689 L N -0.974 120.170 121.223 -0.132 0.000 2.027 689 L HA -0.157 4.229 4.340 0.078 0.000 0.206 689 L C 2.288 179.143 176.870 -0.024 0.000 1.074 689 L CA 1.788 56.584 54.840 -0.074 0.000 0.745 689 L CB -0.614 41.406 42.059 -0.065 0.000 0.898 689 L HN 0.278 nan 8.230 nan 0.000 0.433 690 L N -0.877 120.345 121.223 -0.001 0.000 2.083 690 L HA -0.232 4.155 4.340 0.078 0.000 0.209 690 L C 2.518 179.410 176.870 0.037 0.000 1.083 690 L CA 1.379 56.243 54.840 0.039 0.000 0.752 690 L CB -0.533 41.564 42.059 0.063 0.000 0.899 690 L HN 0.307 nan 8.230 nan 0.000 0.433 691 I N -0.405 120.184 120.570 0.033 0.000 2.252 691 I HA -0.293 3.923 4.170 0.078 0.000 0.245 691 I C 2.450 178.575 176.117 0.013 0.000 1.102 691 I CA 1.240 62.568 61.300 0.047 0.000 1.385 691 I CB -0.273 37.772 38.000 0.074 0.000 1.064 691 I HN 0.230 nan 8.210 nan 0.000 0.414 692 L N 0.421 121.647 121.223 0.005 0.000 2.042 692 L HA -0.231 4.156 4.340 0.078 0.000 0.210 692 L C 2.581 179.509 176.870 0.097 0.000 1.076 692 L CA 1.393 56.244 54.840 0.018 0.000 0.749 692 L CB -0.485 41.582 42.059 0.014 0.000 0.893 692 L HN 0.268 nan 8.230 nan 0.000 0.432 693 L N -1.253 120.020 121.223 0.083 0.000 2.017 693 L HA -0.222 4.164 4.340 0.078 0.000 0.208 693 L C 2.846 179.785 176.870 0.115 0.000 1.073 693 L CA 1.411 56.324 54.840 0.123 0.000 0.745 693 L CB -0.703 41.340 42.059 -0.027 0.000 0.894 693 L HN 0.249 nan 8.230 nan 0.000 0.432 694 S N 0.122 115.846 115.700 0.039 0.000 2.359 694 S HA -0.257 4.260 4.470 0.078 0.000 0.224 694 S C 2.209 176.806 174.600 -0.005 0.000 1.035 694 S CA 1.659 59.876 58.200 0.029 0.000 1.018 694 S CB -0.170 63.065 63.200 0.058 0.000 0.876 694 S HN 0.290 nan 8.310 nan 0.000 0.448 695 R N 1.019 121.467 120.500 -0.087 0.000 2.120 695 R HA 0.044 4.430 4.340 0.078 0.000 0.234 695 R C 2.227 178.395 176.300 -0.220 0.000 1.123 695 R CA 2.016 57.955 56.100 -0.268 0.000 0.975 695 R CB -1.459 28.581 30.300 -0.435 0.000 0.866 695 R HN 0.456 nan 8.270 nan 0.000 0.446 696 G N 0.154 108.873 108.800 -0.135 0.000 2.414 696 G HA2 -0.318 3.688 3.960 0.078 0.000 0.215 696 G HA3 -0.318 3.688 3.960 0.078 0.000 0.215 696 G C 1.315 176.006 174.900 -0.349 0.000 1.188 696 G CA 0.873 45.695 45.100 -0.464 0.000 0.783 696 G HN 0.502 nan 8.290 nan 0.000 0.537 697 E N 1.293 121.480 120.200 -0.021 0.000 2.065 697 E HA -0.247 4.150 4.350 0.078 0.000 0.201 697 E C 2.014 178.574 176.600 -0.067 0.000 1.016 697 E CA 2.015 58.420 56.400 0.008 0.000 0.818 697 E CB -0.663 29.061 29.700 0.039 0.000 0.749 697 E HN 0.325 nan 8.360 nan 0.000 0.453 698 D N -0.672 119.692 120.400 -0.060 0.000 2.104 698 D HA -0.163 4.523 4.640 0.078 0.000 0.194 698 D C 1.865 178.106 176.300 -0.099 0.000 0.994 698 D CA 1.119 55.094 54.000 -0.042 0.000 0.830 698 D CB -0.356 40.459 40.800 0.024 0.000 0.959 698 D HN 0.326 nan 8.370 nan 0.000 0.452 699 L N 0.478 121.591 121.223 -0.183 0.000 2.217 699 L HA -0.037 4.349 4.340 0.078 0.000 0.211 699 L C 2.135 178.858 176.870 -0.245 0.000 1.107 699 L CA 1.331 56.040 54.840 -0.218 0.000 0.783 699 L CB -0.472 41.412 42.059 -0.292 0.000 0.919 699 L HN 0.068 nan 8.230 nan 0.000 0.442 700 Q N -1.296 118.328 119.800 -0.293 0.000 2.204 700 Q HA -0.024 4.362 4.340 0.078 0.000 0.198 700 Q C 2.326 178.248 176.000 -0.130 0.000 0.946 700 Q CA 1.318 56.965 55.803 -0.259 0.000 0.859 700 Q CB -0.517 28.022 28.738 -0.331 0.000 0.946 700 Q HN 0.674 nan 8.270 nan 0.000 0.474 701 S N 0.346 115.989 115.700 -0.095 0.000 2.419 701 S HA -0.038 4.478 4.470 0.078 0.000 0.235 701 S C 1.299 175.868 174.600 -0.053 0.000 1.019 701 S CA 0.501 58.668 58.200 -0.055 0.000 0.982 701 S CB -0.024 63.155 63.200 -0.036 0.000 0.789 701 S HN 0.085 nan 8.310 nan 0.000 0.490 712 N N 0.746 119.527 118.700 0.135 0.000 2.270 712 N HA -0.073 4.714 4.740 0.078 0.000 0.181 712 N C 1.632 177.212 175.510 0.117 0.000 1.016 712 N CA 1.261 54.384 53.050 0.121 0.000 0.870 712 N CB 0.182 38.710 38.487 0.068 0.000 0.979 712 N HN 0.346 nan 8.380 nan 0.000 0.431 713 Q N -0.607 119.264 119.800 0.118 0.000 2.234 713 Q HA -0.091 4.295 4.340 0.078 0.000 0.206 713 Q C 1.683 177.770 176.000 0.144 0.000 0.980 713 Q CA 0.977 56.842 55.803 0.103 0.000 0.869 713 Q CB -0.246 28.550 28.738 0.097 0.000 0.912 713 Q HN 0.550 nan 8.270 nan 0.000 0.436 714 W N 0.440 121.749 121.300 0.015 0.000 2.453 714 W HA -0.127 4.579 4.660 0.077 0.000 0.289 714 W C 1.664 178.191 176.519 0.013 0.000 1.215 714 W CA 1.869 59.221 57.345 0.012 0.000 1.297 714 W CB -0.209 29.271 29.460 0.033 0.000 1.113 714 W HN 0.308 nan 8.180 nan 0.000 0.551 715 T N -1.397 113.225 114.554 0.114 0.000 2.788 715 T HA -0.255 4.141 4.350 0.078 0.000 0.268 715 T C 1.651 176.290 174.700 -0.102 0.000 1.044 715 T CA 1.549 63.687 62.100 0.063 0.000 1.139 715 T CB -0.678 68.329 68.868 0.231 0.000 0.867 715 T HN 0.076 nan 8.240 nan 0.000 0.454 716 E N 0.983 121.144 120.200 -0.065 0.000 2.150 716 E HA -0.002 4.394 4.350 0.078 0.000 0.193 716 E C 0.926 177.451 176.600 -0.125 0.000 0.985 716 E CA 0.261 56.626 56.400 -0.060 0.000 0.814 716 E CB -0.165 29.516 29.700 -0.032 0.000 0.752 716 E HN 0.446 nan 8.360 nan 0.000 0.466 722 T N -0.816 113.659 114.554 -0.131 0.000 2.788 722 T HA -0.155 4.241 4.350 0.078 0.000 0.268 722 T C 1.880 176.426 174.700 -0.256 0.000 1.044 722 T CA 1.769 63.806 62.100 -0.106 0.000 1.139 722 T CB -0.399 68.453 68.868 -0.028 0.000 0.867 722 T HN 0.448 nan 8.240 nan 0.000 0.454 723 R N 0.737 121.003 120.500 -0.390 0.000 2.092 723 R HA -0.058 4.328 4.340 0.078 0.000 0.231 723 R C 2.432 178.598 176.300 -0.223 0.000 1.119 723 R CA 1.307 57.170 56.100 -0.394 0.000 0.970 723 R CB -0.083 29.894 30.300 -0.538 0.000 0.864 723 R HN 0.393 nan 8.270 nan 0.000 0.440 724 E N 0.680 120.774 120.200 -0.177 0.000 2.152 724 E HA -0.125 4.272 4.350 0.078 0.000 0.192 724 E C 2.070 178.605 176.600 -0.108 0.000 0.983 724 E CA 0.715 57.045 56.400 -0.116 0.000 0.818 724 E CB -0.050 29.596 29.700 -0.089 0.000 0.758 724 E HN 0.401 nan 8.360 nan 0.000 0.467 725 L N 0.228 121.376 121.223 -0.125 0.000 2.201 725 L HA -0.108 4.279 4.340 0.078 0.000 0.212 725 L C 2.341 179.123 176.870 -0.147 0.000 1.105 725 L CA 0.646 55.408 54.840 -0.131 0.000 0.775 725 L CB -0.254 41.705 42.059 -0.167 0.000 0.913 725 L HN 0.081 nan 8.230 nan 0.000 0.440 726 L N -0.959 120.167 121.223 -0.161 0.000 2.341 726 L HA -0.053 4.334 4.340 0.078 0.000 0.214 726 L C 2.660 179.468 176.870 -0.104 0.000 1.115 726 L CA 0.538 55.293 54.840 -0.142 0.000 0.820 726 L CB -0.236 41.731 42.059 -0.154 0.000 0.944 726 L HN 0.177 nan 8.230 nan 0.000 0.452 727 R N 0.553 120.994 120.500 -0.098 0.000 2.080 727 R HA 0.051 4.438 4.340 0.078 0.000 0.222 727 R C 1.133 177.399 176.300 -0.057 0.000 1.107 727 R CA 0.217 56.274 56.100 -0.072 0.000 0.980 727 R CB 0.194 30.452 30.300 -0.070 0.000 0.879 727 R HN 0.138 nan 8.270 nan 0.000 0.439 728 I N 3.884 124.418 120.570 -0.059 0.000 2.618 728 I HA 0.106 4.322 4.170 0.078 0.000 0.284 728 I C -2.052 174.039 176.117 -0.044 0.000 1.146 728 I CA -2.200 59.073 61.300 -0.046 0.000 1.425 728 I CB 0.874 38.848 38.000 -0.044 0.000 1.383 728 I HN 0.136 nan 8.210 nan 0.000 0.562 729 P HA -0.087 nan 4.420 nan 0.000 0.266 729 P C -0.223 177.059 177.300 -0.031 0.000 1.195 729 P CA 0.094 63.175 63.100 -0.030 0.000 0.768 729 P CB 0.717 32.404 31.700 -0.023 0.000 0.838 730 Q N 3.757 123.539 119.800 -0.031 0.000 2.181 730 Q HA -0.202 4.184 4.340 0.078 0.000 0.205 730 Q C 1.932 177.920 176.000 -0.021 0.000 0.980 730 Q CA 2.511 58.297 55.803 -0.029 0.000 0.862 730 Q CB -1.108 27.613 28.738 -0.028 0.000 0.905 730 Q HN 0.543 nan 8.270 nan 0.000 0.429 731 A N 0.111 122.920 122.820 -0.018 0.000 1.898 731 A HA 0.069 4.436 4.320 0.078 0.000 0.216 731 A C 2.293 179.869 177.584 -0.012 0.000 1.181 731 A CA 1.630 53.659 52.037 -0.013 0.000 0.620 731 A CB -1.077 17.916 19.000 -0.012 0.000 0.819 731 A HN 0.547 nan 8.150 nan 0.000 0.442 732 A N -0.510 122.301 122.820 -0.015 0.000 1.969 732 A HA 0.202 4.569 4.320 0.078 0.000 0.218 732 A C 1.112 178.688 177.584 -0.013 0.000 1.169 732 A CA 0.246 52.275 52.037 -0.013 0.000 0.635 732 A CB -0.519 18.472 19.000 -0.015 0.000 0.810 732 A HN 0.441 nan 8.150 nan 0.000 0.445 733 L N 0.976 122.189 121.223 -0.017 0.000 2.513 733 L HA 0.215 4.602 4.340 0.078 0.000 0.272 733 L C 0.900 177.766 176.870 -0.008 0.000 1.187 733 L CA -0.478 54.352 54.840 -0.016 0.000 0.895 733 L CB 0.530 42.576 42.059 -0.023 0.000 1.147 733 L HN 0.399 nan 8.230 nan 0.000 0.483 734 A N 5.347 128.166 122.820 -0.003 0.000 2.313 734 A HA 0.223 4.590 4.320 0.078 0.000 0.261 734 A C 0.063 177.653 177.584 0.010 0.000 1.090 734 A CA -0.400 51.641 52.037 0.006 0.000 0.807 734 A CB 0.376 19.384 19.000 0.013 0.000 1.055 734 A HN 0.721 nan 8.150 nan 0.000 0.492 735 K N 1.375 121.785 120.400 0.017 0.000 2.267 735 K HA 0.361 4.727 4.320 0.078 0.000 0.282 735 K C -2.613 174.005 176.600 0.031 0.000 1.078 735 K CA -1.812 54.487 56.287 0.020 0.000 0.903 735 K CB 0.388 32.899 32.500 0.019 0.000 1.111 735 K HN 0.329 nan 8.250 nan 0.000 0.475 736 P HA -0.059 nan 4.420 nan 0.000 0.264 736 P C 0.457 177.788 177.300 0.052 0.000 1.183 736 P CA -0.087 63.039 63.100 0.043 0.000 0.763 736 P CB 0.469 32.194 31.700 0.043 0.000 0.807 737 I N 1.127 121.738 120.570 0.068 0.000 2.179 737 I HA -0.161 4.056 4.170 0.078 0.000 0.242 737 I C 1.005 177.161 176.117 0.065 0.000 1.088 737 I CA 1.889 63.233 61.300 0.073 0.000 1.357 737 I CB -0.524 37.535 38.000 0.099 0.000 1.051 737 I HN 0.391 nan 8.210 nan 0.000 0.409 738 S N -0.194 115.548 115.700 0.071 0.000 2.572 738 S HA 0.661 5.178 4.470 0.078 0.000 0.274 738 S C -0.756 173.885 174.600 0.069 0.000 1.150 738 S CA -0.811 57.429 58.200 0.066 0.000 0.944 738 S CB 1.387 64.629 63.200 0.071 0.000 1.071 738 S HN 0.049 nan 8.310 nan 0.000 0.479 739 I N 2.905 123.513 120.570 0.064 0.000 2.354 739 I HA 0.405 4.622 4.170 0.078 0.000 0.292 739 I C -2.178 173.983 176.117 0.073 0.000 0.989 739 I CA -2.234 59.109 61.300 0.071 0.000 1.188 739 I CB 1.172 39.213 38.000 0.069 0.000 1.342 739 I HN 0.450 nan 8.210 nan 0.000 0.457 740 P HA 0.061 nan 4.420 nan 0.000 0.271 740 P C 0.819 178.163 177.300 0.074 0.000 1.238 740 P CA -0.180 62.969 63.100 0.081 0.000 0.794 740 P CB 0.515 32.266 31.700 0.085 0.000 0.959 741 T N -3.295 111.298 114.554 0.065 0.000 3.040 741 T HA -0.051 4.346 4.350 0.078 0.000 0.252 741 T C 1.064 175.799 174.700 0.058 0.000 1.064 741 T CA 0.351 62.486 62.100 0.058 0.000 1.110 741 T CB -0.649 68.246 68.868 0.044 0.000 0.921 741 T HN 0.409 nan 8.240 nan 0.000 0.480 742 N N 1.710 120.442 118.700 0.053 0.000 2.461 742 N HA 0.114 4.901 4.740 0.078 0.000 0.188 742 N C 1.576 177.101 175.510 0.025 0.000 1.134 742 N CA 0.082 53.156 53.050 0.041 0.000 0.878 742 N CB -0.825 37.684 38.487 0.037 0.000 0.972 742 N HN 0.391 nan 8.380 nan 0.000 0.456 743 L N -0.120 121.126 121.223 0.039 0.000 2.042 743 L HA -0.136 4.251 4.340 0.078 0.000 0.210 743 L C 2.074 178.996 176.870 0.087 0.000 1.076 743 L CA 0.906 55.747 54.840 0.001 0.000 0.749 743 L CB -0.458 41.691 42.059 0.149 0.000 0.893 743 L HN 0.042 nan 8.230 nan 0.000 0.432 744 V N -0.744 119.275 119.914 0.175 0.000 2.231 744 V HA -0.367 3.800 4.120 0.078 0.000 0.248 744 V C 2.721 178.908 176.094 0.155 0.000 1.054 744 V CA 2.238 64.664 62.300 0.210 0.000 1.015 744 V CB -0.603 31.300 31.823 0.132 0.000 0.638 744 V HN 0.482 nan 8.190 nan 0.000 0.444 745 S N -0.522 115.228 115.700 0.083 0.000 2.370 745 S HA -0.218 4.298 4.470 0.078 0.000 0.226 745 S C 1.908 176.535 174.600 0.046 0.000 1.033 745 S CA 2.092 60.325 58.200 0.056 0.000 1.011 745 S CB -0.407 62.813 63.200 0.033 0.000 0.852 745 S HN 0.410 nan 8.310 nan 0.000 0.457 746 L N 0.796 122.022 121.223 0.004 0.000 1.955 746 L HA 0.016 4.403 4.340 0.078 0.000 0.213 746 L C 1.952 178.861 176.870 0.065 0.000 1.072 746 L CA 2.146 56.975 54.840 -0.018 0.000 0.755 746 L CB -1.226 40.719 42.059 -0.189 0.000 0.888 746 L HN 0.348 nan 8.230 nan 0.000 0.432 747 F N 0.025 120.082 119.950 0.179 0.000 2.202 747 F HA -0.201 4.372 4.527 0.075 0.000 0.301 747 F C 2.662 178.542 175.800 0.133 0.000 1.082 747 F CA 1.409 59.515 58.000 0.176 0.000 1.313 747 F CB -1.416 37.639 39.000 0.092 0.000 1.024 747 F HN 0.096 nan 8.300 nan 0.000 0.495 748 S N -0.006 115.838 115.700 0.239 0.000 2.374 748 S HA -0.254 4.262 4.470 0.078 0.000 0.227 748 S C 2.045 176.682 174.600 0.062 0.000 1.037 748 S CA 1.511 59.789 58.200 0.130 0.000 1.024 748 S CB -0.360 62.889 63.200 0.083 0.000 0.861 748 S HN 0.390 nan 8.310 nan 0.000 0.456 749 R N -0.188 120.301 120.500 -0.019 0.000 2.073 749 R HA -0.094 4.293 4.340 0.078 0.000 0.234 749 R C 1.981 178.162 176.300 -0.199 0.000 1.134 749 R CA 1.742 57.718 56.100 -0.207 0.000 0.952 749 R CB -0.440 29.564 30.300 -0.494 0.000 0.850 749 R HN 0.456 nan 8.270 nan 0.000 0.433 750 Y N -0.094 120.288 120.300 0.136 0.000 2.420 750 Y HA 0.062 4.661 4.550 0.081 0.000 0.292 750 Y C 0.952 176.951 175.900 0.166 0.000 1.119 750 Y CA -0.044 58.154 58.100 0.165 0.000 1.229 750 Y CB 0.359 38.924 38.460 0.175 0.000 1.026 750 Y HN -0.122 nan 8.280 nan 0.000 0.554 751 V N -1.539 118.529 119.914 0.257 0.000 2.769 751 V HA 0.469 4.636 4.120 0.078 0.000 0.312 751 V C -0.570 175.589 176.094 0.109 0.000 1.061 751 V CA -1.640 60.760 62.300 0.167 0.000 0.931 751 V CB 1.588 33.479 31.823 0.114 0.000 1.010 751 V HN 0.145 nan 8.190 nan 0.000 0.433 752 D N 3.013 123.463 120.400 0.083 0.000 2.364 752 D HA 0.073 4.760 4.640 0.078 0.000 0.236 752 D C 1.106 177.433 176.300 0.045 0.000 1.221 752 D CA 0.103 54.137 54.000 0.057 0.000 0.891 752 D CB 0.605 41.433 40.800 0.047 0.000 1.190 752 D HN 0.590 nan 8.370 nan 0.000 0.449 753 R N 0.111 120.632 120.500 0.035 0.000 2.096 753 R HA -0.217 4.169 4.340 0.078 0.000 0.240 753 R C 2.323 178.633 176.300 0.016 0.000 1.139 753 R CA 1.973 58.089 56.100 0.027 0.000 0.952 753 R CB -0.384 29.930 30.300 0.022 0.000 0.854 753 R HN 0.626 nan 8.270 nan 0.000 0.436 754 Q N 0.518 120.325 119.800 0.012 0.000 2.045 754 Q HA -0.223 4.163 4.340 0.078 0.000 0.206 754 Q C 2.089 178.083 176.000 -0.010 0.000 0.991 754 Q CA 1.685 57.489 55.803 0.001 0.000 0.851 754 Q CB -0.089 28.651 28.738 0.003 0.000 0.911 754 Q HN 0.113 nan 8.270 nan 0.000 0.418 755 K N 0.491 120.886 120.400 -0.008 0.000 2.057 755 K HA -0.152 4.214 4.320 0.078 0.000 0.207 755 K C 1.848 178.418 176.600 -0.051 0.000 1.049 755 K CA 0.766 57.034 56.287 -0.032 0.000 0.931 755 K CB -0.466 32.021 32.500 -0.021 0.000 0.714 755 K HN 0.064 nan 8.250 nan 0.000 0.440 756 L N 1.442 122.656 121.223 -0.015 0.000 2.042 756 L HA -0.194 4.193 4.340 0.078 0.000 0.210 756 L C 1.384 178.236 176.870 -0.030 0.000 1.076 756 L CA 1.827 56.661 54.840 -0.010 0.000 0.749 756 L CB -0.738 41.351 42.059 0.050 0.000 0.893 756 L HN 0.225 nan 8.230 nan 0.000 0.432 757 N N -0.405 118.285 118.700 -0.017 0.000 2.104 757 N HA -0.199 4.587 4.740 0.078 0.000 0.190 757 N C 1.798 177.284 175.510 -0.039 0.000 1.024 757 N CA 1.692 54.731 53.050 -0.018 0.000 0.853 757 N CB -0.392 38.089 38.487 -0.010 0.000 1.008 757 N HN 0.280 nan 8.380 nan 0.000 0.424 758 L N 1.017 122.207 121.223 -0.055 0.000 2.056 758 L HA -0.050 4.336 4.340 0.078 0.000 0.207 758 L C 2.357 179.163 176.870 -0.106 0.000 1.078 758 L CA 0.952 55.750 54.840 -0.071 0.000 0.749 758 L CB -0.742 41.272 42.059 -0.075 0.000 0.901 758 L HN 0.127 nan 8.230 nan 0.000 0.433 759 L N -0.983 120.145 121.223 -0.159 0.000 2.017 759 L HA -0.238 4.149 4.340 0.078 0.000 0.208 759 L C 2.524 179.294 176.870 -0.167 0.000 1.073 759 L CA 1.356 56.043 54.840 -0.256 0.000 0.745 759 L CB -0.583 41.181 42.059 -0.492 0.000 0.894 759 L HN 0.326 nan 8.230 nan 0.000 0.432 760 E N -0.439 119.704 120.200 -0.094 0.000 2.058 760 E HA -0.207 4.190 4.350 0.078 0.000 0.194 760 E C 2.018 178.601 176.600 -0.028 0.000 0.997 760 E CA 1.893 58.275 56.400 -0.030 0.000 0.801 760 E CB -0.235 29.465 29.700 0.001 0.000 0.746 760 E HN 0.443 nan 8.360 nan 0.000 0.450 761 T N 0.790 115.323 114.554 -0.035 0.000 2.962 761 T HA -0.108 4.289 4.350 0.078 0.000 0.270 761 T C 1.694 176.374 174.700 -0.034 0.000 1.088 761 T CA 1.001 63.085 62.100 -0.027 0.000 1.127 761 T CB 0.024 68.876 68.868 -0.026 0.000 0.883 761 T HN 0.075 nan 8.240 nan 0.000 0.493 762 K N 0.669 121.036 120.400 -0.055 0.000 2.044 762 K HA 0.191 4.558 4.320 0.078 0.000 0.204 762 K C 1.775 178.348 176.600 -0.044 0.000 1.045 762 K CA 0.666 56.917 56.287 -0.059 0.000 0.951 762 K CB 0.001 32.445 32.500 -0.093 0.000 0.738 762 K HN 0.241 nan 8.250 nan 0.000 0.443 763 L N 0.629 121.825 121.223 -0.046 0.000 2.567 763 L HA 0.099 4.486 4.340 0.078 0.000 0.225 763 L C -0.058 176.816 176.870 0.008 0.000 1.119 763 L CA -0.033 54.798 54.840 -0.014 0.000 0.871 763 L CB 0.299 42.357 42.059 -0.001 0.000 1.036 763 L HN 0.284 nan 8.230 nan 0.000 0.459 764 Q N 1.253 121.055 119.800 0.003 0.000 2.440 764 Q HA -0.120 4.266 4.340 0.078 0.000 0.325 764 Q C -0.663 175.354 176.000 0.029 0.000 1.454 764 Q CA 0.625 56.436 55.803 0.014 0.000 0.828 764 Q CB -1.484 27.263 28.738 0.015 0.000 1.104 764 Q HN 0.430 nan 8.270 nan 0.000 0.358 765 L N 0.000 121.244 121.223 0.035 0.000 2.949 765 L HA 0.000 4.387 4.340 0.078 0.000 0.249 765 L CA 0.000 54.874 54.840 0.056 0.000 0.813 765 L CB 0.000 42.109 42.059 0.084 0.000 0.961 765 L HN 0.000 nan 8.230 nan 0.000 0.502