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 2vy6_1_A DATA FIRST_RESID 538 DATA SEQUENCE EINGPESVLV NTYQWIIRNW ETVKIQWSQN PTMLYNKMEF EPFQSLVPKA DATA SEQUENCE IRGQYSGFVR TLFQQMRDVL GTFDTTQIIK LLPFAAAPPK QSRMQFSSLT DATA SEQUENCE VNVRGSGMRI LVRGNSPVFN YNKTTKRLTI LGKDAGTLIE XXXXXXXXVE DATA SEQUENCE SAVLRGFLIL GKEDRRYGPA LSINELSNLA KGEKANVLIG QGDVVLVMKR DATA SEQUENCE KRDS 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 538 E HA 0.000 nan 4.350 nan 0.000 0.291 538 E C 0.000 176.615 176.600 0.025 0.000 1.382 538 E CA 0.000 56.418 56.400 0.029 0.000 0.976 538 E CB 0.000 29.720 29.700 0.033 0.000 0.812 539 I N 2.969 123.549 120.570 0.017 0.000 2.517 539 I HA 0.259 4.397 4.170 -0.054 0.000 0.289 539 I C -0.370 175.753 176.117 0.010 0.000 1.149 539 I CA -1.005 60.303 61.300 0.012 0.000 1.189 539 I CB -0.326 37.677 38.000 0.005 0.000 1.641 539 I HN 0.493 nan 8.210 nan 0.000 0.560 540 N N 4.135 122.844 118.700 0.013 0.000 2.936 540 N HA 0.444 5.152 4.740 -0.054 0.000 0.243 540 N C 0.736 176.252 175.510 0.011 0.000 1.149 540 N CA 0.039 53.095 53.050 0.011 0.000 0.914 540 N CB 1.925 40.420 38.487 0.013 0.000 1.179 540 N HN 0.671 nan 8.380 nan 0.000 0.502 541 G N 3.002 111.806 108.800 0.007 0.000 2.828 541 G HA2 -0.212 3.716 3.960 -0.054 0.000 0.463 541 G HA3 -0.212 3.716 3.960 -0.054 0.000 0.463 541 G C -1.789 173.112 174.900 0.003 0.000 1.394 541 G CA -0.778 44.324 45.100 0.004 0.000 0.862 541 G HN 0.261 nan 8.290 nan 0.000 0.540 542 P HA -0.087 nan 4.420 nan 0.000 0.216 542 P C 1.342 178.641 177.300 -0.002 0.000 1.150 542 P CA 2.024 65.114 63.100 -0.016 0.000 0.837 542 P CB -0.004 31.681 31.700 -0.025 0.000 0.786 543 E N 0.525 120.734 120.200 0.015 0.000 2.077 543 E HA -0.148 4.170 4.350 -0.054 0.000 0.193 543 E C 2.371 179.003 176.600 0.053 0.000 0.989 543 E CA 1.807 58.228 56.400 0.036 0.000 0.800 543 E CB -1.003 28.717 29.700 0.034 0.000 0.746 543 E HN 0.366 nan 8.360 nan 0.000 0.452 544 S N 0.265 115.989 115.700 0.041 0.000 2.368 544 S HA -0.153 4.284 4.470 -0.054 0.000 0.225 544 S C 2.189 176.826 174.600 0.062 0.000 1.030 544 S CA 1.171 59.401 58.200 0.050 0.000 0.999 544 S CB -0.640 62.580 63.200 0.034 0.000 0.844 544 S HN 0.102 nan 8.310 nan 0.000 0.459 545 V N 2.173 122.112 119.914 0.043 0.000 2.287 545 V HA -0.170 3.917 4.120 -0.054 0.000 0.248 545 V C 2.643 178.797 176.094 0.099 0.000 1.053 545 V CA 2.150 64.477 62.300 0.045 0.000 1.027 545 V CB -0.832 30.994 31.823 0.006 0.000 0.646 545 V HN 0.501 nan 8.190 nan 0.000 0.447 546 L N -0.810 120.477 121.223 0.107 0.000 1.989 546 L HA -0.174 4.134 4.340 -0.054 0.000 0.211 546 L C 2.472 179.541 176.870 0.332 0.000 1.071 546 L CA 1.355 56.338 54.840 0.237 0.000 0.749 546 L CB -0.755 41.432 42.059 0.213 0.000 0.890 546 L HN 0.171 nan 8.230 nan 0.000 0.431 547 V N 0.208 120.264 119.914 0.236 0.000 2.343 547 V HA -0.296 3.792 4.120 -0.054 0.000 0.247 547 V C 2.022 178.252 176.094 0.226 0.000 1.051 547 V CA 2.254 64.693 62.300 0.231 0.000 1.036 547 V CB -0.774 31.132 31.823 0.138 0.000 0.654 547 V HN 0.506 nan 8.190 nan 0.000 0.451 548 N N -0.664 118.138 118.700 0.171 0.000 2.188 548 N HA -0.151 4.557 4.740 -0.054 0.000 0.184 548 N C 1.786 177.404 175.510 0.181 0.000 1.018 548 N CA 1.632 54.775 53.050 0.155 0.000 0.858 548 N CB -0.186 38.359 38.487 0.096 0.000 0.989 548 N HN 0.429 nan 8.380 nan 0.000 0.426 549 T N 0.001 114.644 114.554 0.149 0.000 2.674 549 T HA -0.125 4.192 4.350 -0.054 0.000 0.265 549 T C 1.347 176.133 174.700 0.144 0.000 1.039 549 T CA 1.201 63.351 62.100 0.083 0.000 1.150 549 T CB -0.391 68.488 68.868 0.019 0.000 0.864 549 T HN 0.260 nan 8.240 nan 0.000 0.427 550 Y N 1.644 122.114 120.300 0.284 0.000 2.263 550 Y HA -0.026 4.492 4.550 -0.054 0.000 0.292 550 Y C 2.763 178.788 175.900 0.208 0.000 1.130 550 Y CA 0.546 58.800 58.100 0.257 0.000 1.179 550 Y CB -0.545 38.054 38.460 0.231 0.000 0.998 550 Y HN 0.263 nan 8.280 nan 0.000 0.532 551 Q N -1.385 118.607 119.800 0.321 0.000 2.096 551 Q HA -0.288 4.020 4.340 -0.054 0.000 0.204 551 Q C 1.997 178.140 176.000 0.238 0.000 0.982 551 Q CA 1.990 57.928 55.803 0.225 0.000 0.850 551 Q CB -0.639 28.208 28.738 0.182 0.000 0.901 551 Q HN 0.688 nan 8.270 nan 0.000 0.422 552 W N 1.019 122.372 121.300 0.088 0.000 2.374 552 W HA -0.143 4.484 4.660 -0.055 0.000 0.288 552 W C 1.510 178.092 176.519 0.104 0.000 1.218 552 W CA 1.190 58.571 57.345 0.060 0.000 1.245 552 W CB -0.036 29.424 29.460 -0.000 0.000 1.126 552 W HN 0.039 nan 8.180 nan 0.000 0.545 553 I N 0.106 120.864 120.570 0.312 0.000 2.233 553 I HA -0.313 3.825 4.170 -0.054 0.000 0.243 553 I C 2.348 178.540 176.117 0.124 0.000 1.093 553 I CA 1.374 62.802 61.300 0.213 0.000 1.380 553 I CB -0.681 37.567 38.000 0.414 0.000 1.067 553 I HN -0.079 nan 8.210 nan 0.000 0.413 554 I N 0.479 121.116 120.570 0.113 0.000 2.163 554 I HA -0.322 3.816 4.170 -0.054 0.000 0.243 554 I C 2.802 178.952 176.117 0.054 0.000 1.085 554 I CA 1.432 62.768 61.300 0.060 0.000 1.347 554 I CB -0.471 37.552 38.000 0.039 0.000 1.044 554 I HN 0.199 nan 8.210 nan 0.000 0.408 555 R N 1.166 121.658 120.500 -0.014 0.000 2.083 555 R HA -0.140 4.168 4.340 -0.054 0.000 0.237 555 R C 1.491 177.708 176.300 -0.138 0.000 1.137 555 R CA 1.629 57.687 56.100 -0.069 0.000 0.951 555 R CB -0.072 30.170 30.300 -0.096 0.000 0.851 555 R HN 0.413 nan 8.270 nan 0.000 0.434 556 N N -0.180 118.337 118.700 -0.304 0.000 2.276 556 N HA -0.094 4.614 4.740 -0.054 0.000 0.212 556 N C 0.609 176.027 175.510 -0.153 0.000 1.127 556 N CA -0.054 52.772 53.050 -0.373 0.000 0.834 556 N CB 0.135 38.084 38.487 -0.896 0.000 1.014 556 N HN 0.445 nan 8.380 nan 0.000 0.491 557 W N 2.383 123.568 121.300 -0.192 0.000 2.363 557 W HA -0.149 4.478 4.660 -0.054 0.000 0.296 557 W C 1.133 177.607 176.519 -0.075 0.000 1.212 557 W CA 0.913 58.193 57.345 -0.109 0.000 1.260 557 W CB 0.367 29.791 29.460 -0.059 0.000 1.131 557 W HN 0.057 nan 8.180 nan 0.000 0.530 558 E N -0.119 119.972 120.200 -0.181 0.000 2.118 558 E HA -0.218 4.100 4.350 -0.054 0.000 0.195 558 E C 2.112 178.537 176.600 -0.291 0.000 0.992 558 E CA 2.652 58.894 56.400 -0.263 0.000 0.804 558 E CB -0.900 28.733 29.700 -0.111 0.000 0.741 558 E HN 0.448 nan 8.360 nan 0.000 0.458 559 T N -1.539 112.876 114.554 -0.231 0.000 2.937 559 T HA 0.020 4.338 4.350 -0.054 0.000 0.260 559 T C 2.225 176.796 174.700 -0.215 0.000 1.051 559 T CA 0.692 62.680 62.100 -0.187 0.000 1.141 559 T CB -0.565 68.227 68.868 -0.128 0.000 0.879 559 T HN -0.064 nan 8.240 nan 0.000 0.459 560 V N 2.057 121.816 119.914 -0.259 0.000 2.332 560 V HA -0.187 3.901 4.120 -0.054 0.000 0.248 560 V C 2.767 178.650 176.094 -0.351 0.000 1.055 560 V CA 1.838 64.026 62.300 -0.187 0.000 1.038 560 V CB -0.646 31.157 31.823 -0.033 0.000 0.651 560 V HN 0.492 nan 8.190 nan 0.000 0.450 561 K N -0.529 119.369 120.400 -0.838 0.000 2.074 561 K HA -0.213 4.074 4.320 -0.054 0.000 0.209 561 K C 1.929 178.389 176.600 -0.233 0.000 1.048 561 K CA 1.710 57.507 56.287 -0.816 0.000 0.926 561 K CB -0.327 31.635 32.500 -0.896 0.000 0.713 561 K HN 0.309 nan 8.250 nan 0.000 0.444 562 I N 1.435 121.872 120.570 -0.222 0.000 2.286 562 I HA -0.221 3.917 4.170 -0.054 0.000 0.245 562 I C 2.235 178.324 176.117 -0.047 0.000 1.104 562 I CA 1.456 62.689 61.300 -0.111 0.000 1.397 562 I CB -0.373 37.554 38.000 -0.121 0.000 1.072 562 I HN 0.137 nan 8.210 nan 0.000 0.417 563 Q N -1.373 118.399 119.800 -0.045 0.000 2.119 563 Q HA -0.250 4.058 4.340 -0.054 0.000 0.201 563 Q C 2.110 178.102 176.000 -0.014 0.000 0.972 563 Q CA 1.778 57.565 55.803 -0.027 0.000 0.847 563 Q CB -0.392 28.344 28.738 -0.004 0.000 0.903 563 Q HN 0.621 nan 8.270 nan 0.000 0.433 564 W N 1.018 122.230 121.300 -0.146 0.000 2.318 564 W HA -0.244 4.382 4.660 -0.057 0.000 0.313 564 W C 2.211 178.666 176.519 -0.106 0.000 1.221 564 W CA 1.906 59.164 57.345 -0.144 0.000 1.266 564 W CB -0.203 29.171 29.460 -0.143 0.000 1.150 564 W HN -0.050 nan 8.180 nan 0.000 0.496 565 S N -0.074 115.721 115.700 0.159 0.000 2.368 565 S HA -0.231 4.207 4.470 -0.054 0.000 0.225 565 S C 1.659 176.179 174.600 -0.132 0.000 1.030 565 S CA 1.785 59.991 58.200 0.010 0.000 0.999 565 S CB -0.335 62.940 63.200 0.125 0.000 0.844 565 S HN 0.478 nan 8.310 nan 0.000 0.459 566 Q N -0.241 119.498 119.800 -0.102 0.000 2.390 566 Q HA 0.250 4.557 4.340 -0.054 0.000 0.216 566 Q C 0.684 176.612 176.000 -0.120 0.000 0.916 566 Q CA 0.290 56.034 55.803 -0.098 0.000 0.911 566 Q CB 0.331 29.029 28.738 -0.067 0.000 1.035 566 Q HN 0.411 nan 8.270 nan 0.000 0.541 567 N N 0.465 119.081 118.700 -0.140 0.000 2.687 567 N HA 0.132 4.839 4.740 -0.054 0.000 0.275 567 N C -2.269 173.107 175.510 -0.223 0.000 1.789 567 N CA -1.303 51.662 53.050 -0.141 0.000 0.806 567 N CB 1.031 39.467 38.487 -0.086 0.000 1.256 567 N HN -0.089 nan 8.380 nan 0.000 0.500 568 P HA -0.108 nan 4.420 nan 0.000 0.218 568 P C 1.159 177.971 177.300 -0.813 0.000 1.149 568 P CA 1.292 63.968 63.100 -0.707 0.000 0.817 568 P CB 0.203 31.455 31.700 -0.747 0.000 0.785 569 T N 0.446 114.785 114.554 -0.358 0.000 2.759 569 T HA -0.172 4.145 4.350 -0.054 0.000 0.269 569 T C 1.865 176.527 174.700 -0.064 0.000 1.042 569 T CA 1.747 63.773 62.100 -0.123 0.000 1.140 569 T CB -0.701 68.155 68.868 -0.019 0.000 0.864 569 T HN 0.191 nan 8.240 nan 0.000 0.455 570 M N 0.687 120.238 119.600 -0.082 0.000 2.086 570 M HA -0.035 4.413 4.480 -0.054 0.000 0.261 570 M C 2.162 178.488 176.300 0.043 0.000 1.067 570 M CA 1.511 56.805 55.300 -0.009 0.000 1.116 570 M CB -0.328 32.262 32.600 -0.016 0.000 1.348 570 M HN 0.199 nan 8.290 nan 0.000 0.407 571 L N 0.153 121.366 121.223 -0.017 0.000 2.046 571 L HA -0.179 4.129 4.340 -0.054 0.000 0.208 571 L C 2.003 179.102 176.870 0.381 0.000 1.077 571 L CA 1.981 56.916 54.840 0.158 0.000 0.747 571 L CB -1.149 40.961 42.059 0.086 0.000 0.896 571 L HN 0.408 nan 8.230 nan 0.000 0.432 572 Y N -0.522 119.912 120.300 0.224 0.000 2.352 572 Y HA -0.056 4.462 4.550 -0.053 0.000 0.292 572 Y C 2.177 178.203 175.900 0.210 0.000 1.136 572 Y CA 0.730 58.932 58.100 0.171 0.000 1.227 572 Y CB -1.083 37.436 38.460 0.098 0.000 0.991 572 Y HN 0.347 nan 8.280 nan 0.000 0.545 573 N N 0.315 119.203 118.700 0.314 0.000 2.398 573 N HA -0.022 4.686 4.740 -0.054 0.000 0.188 573 N C 0.070 175.686 175.510 0.176 0.000 1.122 573 N CA 0.223 53.400 53.050 0.211 0.000 0.866 573 N CB -0.113 38.454 38.487 0.132 0.000 0.970 573 N HN 0.186 nan 8.380 nan 0.000 0.462 574 K N 0.651 121.185 120.400 0.224 0.000 2.472 574 K HA 0.032 4.319 4.320 -0.054 0.000 0.280 574 K C 1.129 177.693 176.600 -0.059 0.000 1.028 574 K CA 0.129 56.445 56.287 0.049 0.000 1.045 574 K CB 0.465 32.937 32.500 -0.048 0.000 0.902 574 K HN 0.091 nan 8.250 nan 0.000 0.478 575 M N 2.237 121.775 119.600 -0.103 0.000 2.446 575 M HA -0.172 4.276 4.480 -0.054 0.000 0.263 575 M C 0.843 176.993 176.300 -0.249 0.000 1.066 575 M CA 1.488 56.718 55.300 -0.117 0.000 1.087 575 M CB -0.088 32.460 32.600 -0.086 0.000 1.406 575 M HN 0.535 nan 8.290 nan 0.000 0.459 576 E N -0.423 119.471 120.200 -0.510 0.000 2.418 576 E HA -0.087 4.230 4.350 -0.054 0.000 0.197 576 E C 1.003 177.178 176.600 -0.708 0.000 1.026 576 E CA 0.857 56.788 56.400 -0.781 0.000 0.862 576 E CB -0.066 28.742 29.700 -1.487 0.000 0.799 576 E HN 0.421 nan 8.360 nan 0.000 0.518 577 F N 0.602 120.401 119.950 -0.252 0.000 2.765 577 F HA 0.177 4.673 4.527 -0.052 0.000 0.302 577 F C 1.599 177.358 175.800 -0.068 0.000 1.111 577 F CA -0.009 57.892 58.000 -0.165 0.000 1.359 577 F CB -0.006 38.920 39.000 -0.123 0.000 1.097 577 F HN 0.008 nan 8.300 nan 0.000 0.577 578 E N 0.895 121.126 120.200 0.053 0.000 2.058 578 E HA -0.194 4.124 4.350 -0.054 0.000 0.194 578 E C -0.442 176.188 176.600 0.049 0.000 0.997 578 E CA 1.442 57.870 56.400 0.047 0.000 0.801 578 E CB -1.346 28.354 29.700 0.000 0.000 0.746 578 E HN 0.271 nan 8.360 nan 0.000 0.450 579 P HA -0.207 nan 4.420 nan 0.000 0.214 579 P C 1.297 178.634 177.300 0.062 0.000 1.163 579 P CA 1.172 64.285 63.100 0.022 0.000 0.889 579 P CB -0.211 31.487 31.700 -0.004 0.000 0.790 580 F N 0.417 120.334 119.950 -0.056 0.000 2.126 580 F HA -0.240 4.254 4.527 -0.056 0.000 0.299 580 F C 2.329 178.080 175.800 -0.081 0.000 1.096 580 F CA 1.533 59.481 58.000 -0.086 0.000 1.255 580 F CB -0.438 38.481 39.000 -0.135 0.000 0.997 580 F HN -0.146 nan 8.300 nan 0.000 0.479 581 Q N 0.159 120.097 119.800 0.229 0.000 2.226 581 Q HA -0.159 4.148 4.340 -0.054 0.000 0.204 581 Q C 2.481 178.513 176.000 0.052 0.000 0.975 581 Q CA 1.561 57.455 55.803 0.151 0.000 0.866 581 Q CB -0.630 28.183 28.738 0.124 0.000 0.915 581 Q HN 0.576 nan 8.270 nan 0.000 0.440 582 S N -0.450 115.262 115.700 0.020 0.000 2.474 582 S HA -0.029 4.408 4.470 -0.054 0.000 0.235 582 S C 1.819 176.398 174.600 -0.036 0.000 0.997 582 S CA 0.535 58.731 58.200 -0.006 0.000 0.949 582 S CB -0.238 62.956 63.200 -0.009 0.000 0.766 582 S HN 0.329 nan 8.310 nan 0.000 0.517 583 L N 1.191 122.361 121.223 -0.089 0.000 2.529 583 L HA 0.288 4.595 4.340 -0.054 0.000 0.223 583 L C 0.120 176.936 176.870 -0.090 0.000 1.113 583 L CA -0.152 54.612 54.840 -0.126 0.000 0.861 583 L CB -0.026 41.886 42.059 -0.246 0.000 1.012 583 L HN 0.164 nan 8.230 nan 0.000 0.461 584 V N 1.604 121.494 119.914 -0.039 0.000 2.488 584 V HA 0.168 4.256 4.120 -0.054 0.000 0.277 584 V C -2.011 174.105 176.094 0.036 0.000 1.046 584 V CA -1.490 60.860 62.300 0.083 0.000 0.986 584 V CB 0.704 32.660 31.823 0.221 0.000 0.989 584 V HN -0.009 nan 8.190 nan 0.000 0.475 585 P HA 0.000 nan 4.420 nan 0.000 0.260 585 P C 0.773 178.030 177.300 -0.072 0.000 1.185 585 P CA 0.182 63.258 63.100 -0.039 0.000 0.763 585 P CB 0.408 32.072 31.700 -0.061 0.000 0.776 586 K N 4.087 124.459 120.400 -0.046 0.000 2.160 586 K HA -0.222 4.066 4.320 -0.054 0.000 0.206 586 K C 1.579 178.140 176.600 -0.065 0.000 1.047 586 K CA 1.733 57.994 56.287 -0.043 0.000 0.930 586 K CB -0.332 32.153 32.500 -0.025 0.000 0.720 586 K HN 0.465 nan 8.250 nan 0.000 0.450 587 A N 1.158 123.931 122.820 -0.078 0.000 2.119 587 A HA -0.034 4.254 4.320 -0.054 0.000 0.217 587 A C 1.794 179.301 177.584 -0.127 0.000 1.153 587 A CA 1.252 53.240 52.037 -0.081 0.000 0.692 587 A CB -0.380 18.581 19.000 -0.066 0.000 0.799 587 A HN 0.593 nan 8.150 nan 0.000 0.458 588 I N -6.521 113.915 120.570 -0.222 0.000 4.442 588 I HA 0.262 4.400 4.170 -0.054 0.000 0.331 588 I C 1.506 177.319 176.117 -0.506 0.000 1.364 588 I CA -0.220 60.847 61.300 -0.388 0.000 1.207 588 I CB 0.010 37.655 38.000 -0.592 0.000 1.298 588 I HN -0.013 nan 8.210 nan 0.000 0.463 589 R N 2.137 122.468 120.500 -0.281 0.000 2.134 589 R HA -0.168 4.140 4.340 -0.054 0.000 0.248 589 R C 2.284 178.571 176.300 -0.021 0.000 1.143 589 R CA 2.522 58.571 56.100 -0.085 0.000 0.957 589 R CB -0.690 29.605 30.300 -0.008 0.000 0.867 589 R HN 0.622 nan 8.270 nan 0.000 0.441 590 G N 0.107 108.884 108.800 -0.040 0.000 2.402 590 G HA2 -0.249 3.679 3.960 -0.054 0.000 0.216 590 G HA3 -0.249 3.679 3.960 -0.054 0.000 0.216 590 G C 1.232 176.144 174.900 0.020 0.000 1.162 590 G CA 0.277 45.378 45.100 0.002 0.000 0.777 590 G HN 0.344 nan 8.290 nan 0.000 0.539 591 Q N -0.790 119.005 119.800 -0.007 0.000 2.079 591 Q HA -0.098 4.210 4.340 -0.054 0.000 0.200 591 Q C 2.357 178.414 176.000 0.095 0.000 0.974 591 Q CA 0.921 56.765 55.803 0.069 0.000 0.840 591 Q CB -0.259 28.534 28.738 0.092 0.000 0.898 591 Q HN 0.485 nan 8.270 nan 0.000 0.430 592 Y N 0.804 120.959 120.300 -0.240 0.000 2.081 592 Y HA -0.275 4.243 4.550 -0.053 0.000 0.280 592 Y C 2.806 178.648 175.900 -0.098 0.000 1.163 592 Y CA 1.314 59.210 58.100 -0.339 0.000 1.135 592 Y CB -1.118 37.179 38.460 -0.271 0.000 0.970 592 Y HN 0.110 nan 8.280 nan 0.000 0.498 593 S N -0.260 115.511 115.700 0.120 0.000 2.356 593 S HA -0.133 4.305 4.470 -0.054 0.000 0.223 593 S C 2.474 177.055 174.600 -0.031 0.000 1.032 593 S CA 1.419 59.621 58.200 0.005 0.000 1.005 593 S CB -0.938 62.255 63.200 -0.012 0.000 0.867 593 S HN 0.550 nan 8.310 nan 0.000 0.449 594 G N 0.523 109.348 108.800 0.042 0.000 2.476 594 G HA2 -0.237 3.691 3.960 -0.054 0.000 0.218 594 G HA3 -0.237 3.691 3.960 -0.054 0.000 0.218 594 G C 1.281 176.232 174.900 0.085 0.000 1.164 594 G CA 1.079 46.214 45.100 0.059 0.000 0.768 594 G HN 0.566 nan 8.290 nan 0.000 0.560 595 F N 1.217 121.165 119.950 -0.002 0.000 2.069 595 F HA -0.101 4.388 4.527 -0.063 0.000 0.298 595 F C 2.740 178.462 175.800 -0.129 0.000 1.113 595 F CA 1.621 59.626 58.000 0.009 0.000 1.214 595 F CB -0.480 38.575 39.000 0.091 0.000 0.978 595 F HN 0.012 nan 8.300 nan 0.000 0.474 596 V N 0.708 120.474 119.914 -0.247 0.000 2.427 596 V HA -0.244 3.844 4.120 -0.054 0.000 0.248 596 V C 2.508 178.178 176.094 -0.707 0.000 1.051 596 V CA 2.011 63.947 62.300 -0.606 0.000 1.048 596 V CB -0.641 30.860 31.823 -0.537 0.000 0.666 596 V HN 0.265 nan 8.190 nan 0.000 0.456 597 R N -0.359 119.887 120.500 -0.423 0.000 2.096 597 R HA -0.133 4.174 4.340 -0.054 0.000 0.235 597 R C 2.389 178.620 176.300 -0.115 0.000 1.127 597 R CA 1.897 57.850 56.100 -0.245 0.000 0.968 597 R CB -0.563 29.646 30.300 -0.152 0.000 0.861 597 R HN 0.512 nan 8.270 nan 0.000 0.440 598 T N 1.606 116.067 114.554 -0.154 0.000 2.737 598 T HA -0.066 4.251 4.350 -0.054 0.000 0.265 598 T C 1.894 176.521 174.700 -0.121 0.000 1.038 598 T CA 1.012 63.050 62.100 -0.103 0.000 1.144 598 T CB -0.181 68.639 68.868 -0.080 0.000 0.866 598 T HN 0.119 nan 8.240 nan 0.000 0.434 599 L N 0.072 121.127 121.223 -0.280 0.000 2.013 599 L HA -0.130 4.178 4.340 -0.054 0.000 0.212 599 L C 2.501 179.433 176.870 0.103 0.000 1.073 599 L CA 1.470 56.192 54.840 -0.197 0.000 0.753 599 L CB -0.878 40.939 42.059 -0.404 0.000 0.890 599 L HN 0.181 nan 8.230 nan 0.000 0.432 600 F N 0.392 120.373 119.950 0.052 0.000 2.126 600 F HA -0.248 4.247 4.527 -0.054 0.000 0.299 600 F C 2.802 178.653 175.800 0.085 0.000 1.096 600 F CA 1.434 59.575 58.000 0.235 0.000 1.255 600 F CB -1.028 38.148 39.000 0.295 0.000 0.997 600 F HN 0.128 nan 8.300 nan 0.000 0.479 601 Q N 0.480 120.387 119.800 0.179 0.000 2.119 601 Q HA -0.170 4.138 4.340 -0.054 0.000 0.201 601 Q C 2.123 178.168 176.000 0.075 0.000 0.972 601 Q CA 1.517 57.356 55.803 0.059 0.000 0.847 601 Q CB -0.410 28.343 28.738 0.026 0.000 0.903 601 Q HN 0.488 nan 8.270 nan 0.000 0.433 602 Q N -0.653 119.196 119.800 0.081 0.000 2.096 602 Q HA -0.202 4.106 4.340 -0.054 0.000 0.204 602 Q C 2.067 178.140 176.000 0.121 0.000 0.982 602 Q CA 1.731 57.578 55.803 0.073 0.000 0.850 602 Q CB -0.280 28.486 28.738 0.046 0.000 0.901 602 Q HN 0.468 nan 8.270 nan 0.000 0.422 603 M N 0.419 120.140 119.600 0.202 0.000 2.159 603 M HA -0.179 4.269 4.480 -0.054 0.000 0.263 603 M C 1.902 178.385 176.300 0.305 0.000 1.063 603 M CA 1.499 56.960 55.300 0.269 0.000 1.110 603 M CB 0.107 32.931 32.600 0.374 0.000 1.374 603 M HN 0.030 nan 8.290 nan 0.000 0.411 604 R N 0.077 120.729 120.500 0.253 0.000 2.092 604 R HA -0.116 4.192 4.340 -0.054 0.000 0.231 604 R C 1.473 177.836 176.300 0.105 0.000 1.119 604 R CA 1.553 57.746 56.100 0.155 0.000 0.970 604 R CB -0.390 29.881 30.300 -0.050 0.000 0.864 604 R HN 0.450 nan 8.270 nan 0.000 0.440 605 D N -0.006 120.441 120.400 0.078 0.000 2.234 605 D HA -0.026 4.581 4.640 -0.054 0.000 0.205 605 D C 0.225 176.561 176.300 0.061 0.000 0.962 605 D CA 0.713 54.744 54.000 0.053 0.000 0.855 605 D CB 0.254 41.074 40.800 0.033 0.000 0.951 605 D HN -0.052 nan 8.370 nan 0.000 0.500 606 V N 2.551 122.515 119.914 0.083 0.000 2.320 606 V HA 0.159 4.247 4.120 -0.054 0.000 0.265 606 V C 0.430 176.580 176.094 0.092 0.000 1.048 606 V CA -0.617 61.728 62.300 0.075 0.000 0.865 606 V CB 0.692 32.556 31.823 0.068 0.000 1.043 606 V HN -0.031 nan 8.190 nan 0.000 0.474 607 L N 4.315 125.582 121.223 0.075 0.000 2.514 607 L HA 0.378 4.686 4.340 -0.054 0.000 0.280 607 L C 1.490 178.410 176.870 0.083 0.000 1.223 607 L CA 1.454 56.341 54.840 0.078 0.000 0.864 607 L CB 0.116 42.206 42.059 0.053 0.000 1.118 607 L HN 0.919 nan 8.230 nan 0.000 0.494 608 G N 1.057 109.917 108.800 0.099 0.000 2.148 608 G HA2 -0.302 3.626 3.960 -0.054 0.000 0.254 608 G HA3 -0.302 3.626 3.960 -0.054 0.000 0.254 608 G C 0.587 175.556 174.900 0.115 0.000 0.981 608 G CA 0.506 45.664 45.100 0.096 0.000 0.670 608 G HN 0.817 nan 8.290 nan 0.000 0.528 609 T N -2.615 112.025 114.554 0.144 0.000 3.132 609 T HA 0.514 4.832 4.350 -0.054 0.000 0.274 609 T C 0.639 175.422 174.700 0.138 0.000 1.011 609 T CA -0.200 61.973 62.100 0.122 0.000 0.899 609 T CB 0.082 69.007 68.868 0.095 0.000 1.089 609 T HN 0.633 nan 8.240 nan 0.000 0.543 610 F N 3.345 123.325 119.950 0.049 0.000 2.612 610 F HA 0.328 4.824 4.527 -0.052 0.000 0.389 610 F C 0.162 175.947 175.800 -0.024 0.000 1.055 610 F CA 0.207 58.215 58.000 0.012 0.000 1.232 610 F CB 0.377 39.387 39.000 0.017 0.000 1.044 610 F HN 0.165 nan 8.300 nan 0.000 0.560 611 D N 4.766 124.808 120.400 -0.597 0.000 2.386 611 D HA 0.159 4.767 4.640 -0.054 0.000 0.247 611 D C 0.530 176.482 176.300 -0.580 0.000 1.336 611 D CA -0.278 53.494 54.000 -0.379 0.000 0.976 611 D CB 1.514 42.180 40.800 -0.223 0.000 1.257 611 D HN 0.558 nan 8.370 nan 0.000 0.570 612 T N 1.133 115.438 114.554 -0.415 0.000 2.708 612 T HA -0.138 4.180 4.350 -0.054 0.000 0.266 612 T C 1.938 176.311 174.700 -0.545 0.000 1.037 612 T CA 2.314 64.162 62.100 -0.419 0.000 1.146 612 T CB -0.122 68.634 68.868 -0.186 0.000 0.865 612 T HN 0.642 nan 8.240 nan 0.000 0.435 613 T N 0.370 114.642 114.554 -0.470 0.000 2.746 613 T HA -0.161 4.156 4.350 -0.054 0.000 0.267 613 T C 2.029 176.550 174.700 -0.298 0.000 1.039 613 T CA 1.433 63.274 62.100 -0.432 0.000 1.142 613 T CB -0.413 68.124 68.868 -0.553 0.000 0.866 613 T HN 0.199 nan 8.240 nan 0.000 0.444 614 Q N 1.125 120.758 119.800 -0.278 0.000 2.096 614 Q HA 0.025 4.332 4.340 -0.054 0.000 0.204 614 Q C 2.138 178.063 176.000 -0.126 0.000 0.982 614 Q CA 1.670 57.351 55.803 -0.202 0.000 0.850 614 Q CB -0.695 27.955 28.738 -0.147 0.000 0.901 614 Q HN 0.752 nan 8.270 nan 0.000 0.422 615 I N -0.316 120.090 120.570 -0.274 0.000 2.127 615 I HA -0.295 3.842 4.170 -0.054 0.000 0.241 615 I C 2.112 178.160 176.117 -0.114 0.000 1.075 615 I CA 1.228 62.330 61.300 -0.331 0.000 1.334 615 I CB -0.397 37.112 38.000 -0.819 0.000 1.040 615 I HN 0.227 nan 8.210 nan 0.000 0.405 616 I N 0.696 121.142 120.570 -0.206 0.000 2.208 616 I HA -0.331 3.806 4.170 -0.054 0.000 0.245 616 I C 2.664 178.904 176.117 0.205 0.000 1.097 616 I CA 1.535 62.827 61.300 -0.013 0.000 1.363 616 I CB -0.466 37.463 38.000 -0.118 0.000 1.051 616 I HN 0.240 nan 8.210 nan 0.000 0.413 617 K N 1.480 121.836 120.400 -0.074 0.000 2.032 617 K HA -0.159 4.129 4.320 -0.054 0.000 0.209 617 K C 2.053 178.690 176.600 0.063 0.000 1.048 617 K CA 1.519 57.575 56.287 -0.384 0.000 0.927 617 K CB -0.052 31.825 32.500 -1.040 0.000 0.712 617 K HN 0.276 nan 8.250 nan 0.000 0.441 618 L N 0.781 122.063 121.223 0.099 0.000 2.375 618 L HA -0.036 4.272 4.340 -0.054 0.000 0.215 618 L C 2.206 179.215 176.870 0.233 0.000 1.108 618 L CA -0.209 54.749 54.840 0.197 0.000 0.830 618 L CB -0.264 41.818 42.059 0.037 0.000 0.959 618 L HN 0.220 nan 8.230 nan 0.000 0.457 619 L N 1.673 123.074 121.223 0.297 0.000 2.021 619 L HA -0.149 4.159 4.340 -0.054 0.000 0.215 619 L C -0.457 176.165 176.870 -0.413 0.000 1.074 619 L CA 2.376 57.318 54.840 0.171 0.000 0.760 619 L CB -1.515 40.644 42.059 0.167 0.000 0.889 619 L HN 0.092 nan 8.230 nan 0.000 0.433 620 P HA -0.159 nan 4.420 nan 0.000 0.219 620 P C 1.454 178.237 177.300 -0.862 0.000 1.146 620 P CA 1.490 63.851 63.100 -1.232 0.000 0.808 620 P CB -0.174 30.214 31.700 -2.186 0.000 0.779 621 F N -0.370 119.341 119.950 -0.398 0.000 2.407 621 F HA 0.017 4.515 4.527 -0.048 0.000 0.299 621 F C 2.277 177.943 175.800 -0.222 0.000 1.097 621 F CA 0.815 58.718 58.000 -0.161 0.000 1.422 621 F CB -1.201 37.725 39.000 -0.123 0.000 1.067 621 F HN -0.106 nan 8.300 nan 0.000 0.539 622 A N -0.142 122.554 122.820 -0.207 0.000 2.206 622 A HA 0.243 4.531 4.320 -0.054 0.000 0.211 622 A C 2.220 179.608 177.584 -0.327 0.000 1.158 622 A CA 0.946 52.739 52.037 -0.407 0.000 0.761 622 A CB -0.896 17.662 19.000 -0.737 0.000 0.801 622 A HN 0.236 nan 8.150 nan 0.000 0.473 623 A N -0.481 122.210 122.820 -0.215 0.000 2.167 623 A HA 0.535 4.823 4.320 -0.054 0.000 0.214 623 A C 1.362 178.964 177.584 0.030 0.000 1.151 623 A CA 0.735 52.744 52.037 -0.046 0.000 0.735 623 A CB -0.576 18.414 19.000 -0.017 0.000 0.802 623 A HN 0.832 nan 8.150 nan 0.000 0.467 624 A N 0.553 123.383 122.820 0.016 0.000 2.322 624 A HA 0.567 4.854 4.320 -0.054 0.000 0.269 624 A C -2.592 175.011 177.584 0.031 0.000 1.094 624 A CA -1.550 50.511 52.037 0.040 0.000 0.807 624 A CB -0.225 18.806 19.000 0.053 0.000 1.047 624 A HN 0.162 nan 8.150 nan 0.000 0.487 625 P HA 0.182 nan 4.420 nan 0.000 0.266 625 P C -2.470 174.847 177.300 0.029 0.000 1.215 625 P CA -0.602 62.521 63.100 0.038 0.000 0.763 625 P CB 0.056 31.777 31.700 0.035 0.000 0.806 626 P HA 0.213 nan 4.420 nan 0.000 0.276 626 P C -0.708 176.612 177.300 0.034 0.000 1.230 626 P CA -0.077 63.038 63.100 0.025 0.000 0.776 626 P CB 1.034 32.745 31.700 0.020 0.000 0.888 627 K N 2.268 122.693 120.400 0.041 0.000 2.345 627 K HA 0.332 4.620 4.320 -0.054 0.000 0.255 627 K C 0.113 176.755 176.600 0.069 0.000 0.934 627 K CA -0.835 55.479 56.287 0.045 0.000 0.801 627 K CB 1.616 34.136 32.500 0.033 0.000 1.137 627 K HN 0.357 nan 8.250 nan 0.000 0.424 628 Q N 1.224 121.062 119.800 0.065 0.000 2.260 628 Q HA 0.375 4.683 4.340 -0.054 0.000 0.242 628 Q C -0.121 175.930 176.000 0.085 0.000 0.932 628 Q CA -0.160 55.692 55.803 0.081 0.000 0.891 628 Q CB 1.831 30.606 28.738 0.061 0.000 1.222 628 Q HN 0.878 nan 8.270 nan 0.000 0.453 629 S N 0.111 115.876 115.700 0.107 0.000 2.672 629 S HA 0.536 4.974 4.470 -0.054 0.000 0.271 629 S C -0.090 174.555 174.600 0.076 0.000 1.171 629 S CA -0.920 57.329 58.200 0.080 0.000 0.817 629 S CB 1.305 64.557 63.200 0.087 0.000 1.150 629 S HN 0.560 nan 8.310 nan 0.000 0.478 630 R N -0.629 119.892 120.500 0.034 0.000 2.334 630 R HA 0.345 4.652 4.340 -0.054 0.000 0.216 630 R C 0.426 176.713 176.300 -0.023 0.000 0.905 630 R CA -0.139 55.979 56.100 0.031 0.000 1.064 630 R CB -0.022 30.289 30.300 0.019 0.000 1.046 630 R HN 0.619 nan 8.270 nan 0.000 0.508 631 M N 1.489 121.023 119.600 -0.111 0.000 2.245 631 M HA -0.011 4.437 4.480 -0.054 0.000 0.344 631 M C -0.382 175.610 176.300 -0.512 0.000 1.170 631 M CA 0.713 55.796 55.300 -0.361 0.000 1.135 631 M CB 0.708 32.965 32.600 -0.571 0.000 1.574 631 M HN -0.098 nan 8.290 nan 0.000 0.452 632 Q N 4.159 123.619 119.800 -0.567 0.000 2.293 632 Q HA 0.412 4.720 4.340 -0.054 0.000 0.261 632 Q C -1.653 173.858 176.000 -0.815 0.000 0.960 632 Q CA -0.128 55.385 55.803 -0.484 0.000 0.882 632 Q CB 1.519 30.144 28.738 -0.188 0.000 1.275 632 Q HN 0.605 nan 8.270 nan 0.000 0.445 633 F N 0.477 120.030 119.950 -0.662 0.000 2.444 633 F HA 0.176 4.673 4.527 -0.051 0.000 0.342 633 F C 1.330 176.947 175.800 -0.305 0.000 1.121 633 F CA -0.545 57.126 58.000 -0.549 0.000 0.997 633 F CB 1.687 40.178 39.000 -0.848 0.000 1.130 633 F HN 0.513 nan 8.300 nan 0.000 0.454 634 S N -0.055 115.623 115.700 -0.037 0.000 2.524 634 S HA 0.173 4.610 4.470 -0.054 0.000 0.216 634 S C 0.372 174.947 174.600 -0.042 0.000 0.987 634 S CA 0.344 58.529 58.200 -0.025 0.000 0.909 634 S CB -0.183 62.995 63.200 -0.036 0.000 0.781 634 S HN 0.574 nan 8.310 nan 0.000 0.521 635 S N 0.363 116.027 115.700 -0.061 0.000 2.556 635 S HA 0.728 5.165 4.470 -0.054 0.000 0.271 635 S C -1.358 173.065 174.600 -0.296 0.000 1.135 635 S CA -1.020 57.102 58.200 -0.130 0.000 0.858 635 S CB 1.259 64.425 63.200 -0.056 0.000 1.114 635 S HN 0.275 nan 8.310 nan 0.000 0.468 636 L N 1.993 122.936 121.223 -0.467 0.000 2.376 636 L HA 0.525 4.832 4.340 -0.054 0.000 0.275 636 L C -0.373 176.307 176.870 -0.317 0.000 0.987 636 L CA -0.568 53.699 54.840 -0.954 0.000 0.828 636 L CB 2.298 43.286 42.059 -1.785 0.000 1.249 636 L HN 0.743 nan 8.230 nan 0.000 0.409 637 T N 2.911 117.489 114.554 0.039 0.000 2.845 637 T HA 0.483 4.800 4.350 -0.054 0.000 0.288 637 T C -0.111 174.783 174.700 0.323 0.000 0.980 637 T CA -0.393 61.833 62.100 0.211 0.000 1.071 637 T CB 1.555 70.540 68.868 0.196 0.000 0.941 637 T HN 0.379 nan 8.240 nan 0.000 0.487 638 V N 1.741 121.775 119.914 0.199 0.000 2.715 638 V HA 0.658 4.746 4.120 -0.054 0.000 0.310 638 V C -0.365 175.741 176.094 0.019 0.000 1.054 638 V CA -1.224 61.110 62.300 0.057 0.000 0.928 638 V CB 1.854 33.587 31.823 -0.150 0.000 1.007 638 V HN 0.659 nan 8.190 nan 0.000 0.437 639 N N 2.346 121.035 118.700 -0.017 0.000 2.426 639 N HA 0.516 5.224 4.740 -0.054 0.000 0.257 639 N C -0.897 174.597 175.510 -0.025 0.000 1.002 639 N CA -0.165 52.879 53.050 -0.009 0.000 0.942 639 N CB 1.764 40.246 38.487 -0.009 0.000 1.112 639 N HN 0.653 nan 8.380 nan 0.000 0.499 640 V N 3.970 123.879 119.914 -0.009 0.000 2.326 640 V HA 0.326 4.413 4.120 -0.054 0.000 0.281 640 V C 0.509 176.602 176.094 -0.001 0.000 1.015 640 V CA -0.764 61.531 62.300 -0.008 0.000 0.823 640 V CB 0.552 32.377 31.823 0.002 0.000 1.009 640 V HN 0.715 nan 8.190 nan 0.000 0.436 641 R N 3.753 124.250 120.500 -0.004 0.000 3.251 641 R HA -0.242 4.066 4.340 -0.054 0.000 0.249 641 R C 1.316 177.616 176.300 0.001 0.000 0.949 641 R CA 0.644 56.743 56.100 -0.001 0.000 0.645 641 R CB -1.643 28.658 30.300 0.002 0.000 1.065 641 R HN 1.476 nan 8.270 nan 0.000 0.452 642 G N -1.365 107.435 108.800 -0.000 0.000 2.267 642 G HA2 -0.374 3.554 3.960 -0.054 0.000 0.257 642 G HA3 -0.374 3.554 3.960 -0.054 0.000 0.257 642 G C 0.194 175.097 174.900 0.006 0.000 0.998 642 G CA 0.400 45.501 45.100 0.002 0.000 0.620 642 G HN 0.465 nan 8.290 nan 0.000 0.529 643 S N 0.780 116.485 115.700 0.008 0.000 2.537 643 S HA 0.571 5.009 4.470 -0.054 0.000 0.275 643 S C 0.649 175.260 174.600 0.018 0.000 1.272 643 S CA 0.250 58.458 58.200 0.013 0.000 1.050 643 S CB 1.579 64.788 63.200 0.015 0.000 0.961 643 S HN 1.248 nan 8.310 nan 0.000 0.496 644 G N 3.636 112.451 108.800 0.024 0.000 2.393 644 G HA2 0.446 4.374 3.960 -0.054 0.000 0.311 644 G HA3 0.446 4.374 3.960 -0.054 0.000 0.311 644 G C -0.213 174.713 174.900 0.044 0.000 1.067 644 G CA -0.601 44.521 45.100 0.037 0.000 1.000 644 G HN 0.490 nan 8.290 nan 0.000 0.422 645 M N 2.164 121.796 119.600 0.053 0.000 2.188 645 M HA 0.361 4.809 4.480 -0.054 0.000 0.357 645 M C 0.212 176.561 176.300 0.081 0.000 1.204 645 M CA -0.406 54.931 55.300 0.062 0.000 1.095 645 M CB 1.796 34.434 32.600 0.064 0.000 1.604 645 M HN 0.360 nan 8.290 nan 0.000 0.464 646 R N 2.705 123.245 120.500 0.066 0.000 2.202 646 R HA 0.541 4.849 4.340 -0.054 0.000 0.334 646 R C -0.501 175.839 176.300 0.068 0.000 1.036 646 R CA -0.193 55.938 56.100 0.052 0.000 0.878 646 R CB 0.635 30.952 30.300 0.029 0.000 1.067 646 R HN 0.621 nan 8.270 nan 0.000 0.457 647 I N 5.246 125.857 120.570 0.068 0.000 2.291 647 I HA 0.114 4.252 4.170 -0.054 0.000 0.292 647 I C 0.105 176.196 176.117 -0.043 0.000 1.064 647 I CA -0.313 61.031 61.300 0.073 0.000 1.269 647 I CB 0.609 38.734 38.000 0.209 0.000 1.418 647 I HN 0.375 nan 8.210 nan 0.000 0.485 648 L N 6.711 127.924 121.223 -0.017 0.000 2.455 648 L HA 0.077 4.384 4.340 -0.054 0.000 0.272 648 L C 1.419 178.244 176.870 -0.075 0.000 1.174 648 L CA -0.218 54.598 54.840 -0.040 0.000 0.869 648 L CB 1.046 43.102 42.059 -0.004 0.000 1.130 648 L HN 0.498 nan 8.230 nan 0.000 0.474 649 V N 2.410 122.277 119.914 -0.078 0.000 2.343 649 V HA -0.160 3.927 4.120 -0.054 0.000 0.247 649 V C 1.272 177.335 176.094 -0.052 0.000 1.051 649 V CA 1.494 63.754 62.300 -0.067 0.000 1.036 649 V CB -0.570 31.263 31.823 0.016 0.000 0.654 649 V HN 0.718 nan 8.190 nan 0.000 0.451 650 R N -0.388 120.096 120.500 -0.027 0.000 2.295 650 R HA 0.516 4.824 4.340 -0.054 0.000 0.324 650 R C 0.272 176.569 176.300 -0.004 0.000 0.968 650 R CA 0.682 56.772 56.100 -0.017 0.000 0.837 650 R CB 0.908 31.204 30.300 -0.007 0.000 1.133 650 R HN 0.459 nan 8.270 nan 0.000 0.450 651 G N 2.780 111.584 108.800 0.008 0.000 2.698 651 G HA2 -0.261 3.667 3.960 -0.054 0.000 0.225 651 G HA3 -0.261 3.667 3.960 -0.054 0.000 0.225 651 G C -1.051 173.901 174.900 0.087 0.000 1.345 651 G CA -0.775 44.353 45.100 0.047 0.000 0.871 651 G HN 0.618 nan 8.290 nan 0.000 0.540 652 N N 0.232 118.997 118.700 0.109 0.000 2.493 652 N HA 0.734 5.441 4.740 -0.054 0.000 0.275 652 N C 0.550 176.121 175.510 0.102 0.000 1.186 652 N CA 0.456 53.592 53.050 0.143 0.000 0.978 652 N CB 1.499 40.048 38.487 0.104 0.000 1.184 652 N HN 1.389 nan 8.380 nan 0.000 0.487 653 S N -0.994 114.776 115.700 0.117 0.000 2.688 653 S HA 0.517 4.955 4.470 -0.054 0.000 0.275 653 S C -2.387 172.259 174.600 0.078 0.000 1.175 653 S CA -0.880 57.373 58.200 0.088 0.000 0.818 653 S CB 2.073 65.331 63.200 0.097 0.000 1.157 653 S HN 0.244 nan 8.310 nan 0.000 0.482 654 P HA 0.055 nan 4.420 nan 0.000 0.220 654 P C 1.478 178.813 177.300 0.059 0.000 1.152 654 P CA 0.675 63.804 63.100 0.048 0.000 0.812 654 P CB -0.186 31.538 31.700 0.041 0.000 0.792 655 V N -1.005 118.966 119.914 0.095 0.000 2.323 655 V HA -0.062 4.026 4.120 -0.054 0.000 0.244 655 V C 1.264 177.436 176.094 0.129 0.000 1.041 655 V CA 1.255 63.631 62.300 0.127 0.000 1.025 655 V CB -0.777 31.155 31.823 0.182 0.000 0.656 655 V HN -0.010 nan 8.190 nan 0.000 0.451 656 F N 1.868 121.802 119.950 -0.025 0.000 2.434 656 F HA 0.516 5.012 4.527 -0.053 0.000 0.355 656 F C -0.331 175.440 175.800 -0.047 0.000 1.115 656 F CA -0.677 57.263 58.000 -0.101 0.000 1.010 656 F CB 0.630 39.548 39.000 -0.138 0.000 1.234 656 F HN -0.020 nan 8.300 nan 0.000 0.439 657 N N 5.806 124.354 118.700 -0.253 0.000 2.448 657 N HA 0.160 4.868 4.740 -0.054 0.000 0.279 657 N C -2.104 173.283 175.510 -0.205 0.000 1.025 657 N CA -0.248 52.727 53.050 -0.124 0.000 0.898 657 N CB 1.355 39.794 38.487 -0.079 0.000 1.303 657 N HN 0.642 nan 8.380 nan 0.000 0.495 658 Y N 3.619 123.795 120.300 -0.207 0.000 2.335 658 Y HA 0.369 4.886 4.550 -0.055 0.000 0.338 658 Y C -0.463 175.381 175.900 -0.094 0.000 0.977 658 Y CA -0.901 57.087 58.100 -0.188 0.000 1.114 658 Y CB 0.812 39.213 38.460 -0.099 0.000 1.182 658 Y HN 0.427 nan 8.280 nan 0.000 0.463 659 N N 6.152 124.415 118.700 -0.728 0.000 2.439 659 N HA 0.110 4.818 4.740 -0.054 0.000 0.249 659 N C 0.304 175.310 175.510 -0.839 0.000 1.003 659 N CA -0.047 52.666 53.050 -0.563 0.000 0.942 659 N CB 0.983 39.255 38.487 -0.357 0.000 1.115 659 N HN 0.840 nan 8.380 nan 0.000 0.505 660 K N 1.110 121.226 120.400 -0.472 0.000 2.209 660 K HA -0.114 4.174 4.320 -0.054 0.000 0.204 660 K C 1.637 178.138 176.600 -0.164 0.000 1.048 660 K CA 1.574 57.720 56.287 -0.236 0.000 0.940 660 K CB 0.028 32.534 32.500 0.010 0.000 0.729 660 K HN 0.651 nan 8.250 nan 0.000 0.451 661 T N -1.027 113.428 114.554 -0.165 0.000 2.852 661 T HA -0.092 4.226 4.350 -0.054 0.000 0.256 661 T C 2.258 176.892 174.700 -0.110 0.000 1.038 661 T CA 1.472 63.512 62.100 -0.099 0.000 1.141 661 T CB -0.497 68.326 68.868 -0.076 0.000 0.869 661 T HN 0.253 nan 8.240 nan 0.000 0.439 662 T N -1.368 113.093 114.554 -0.156 0.000 3.067 662 T HA 0.241 4.559 4.350 -0.054 0.000 0.261 662 T C 1.009 175.621 174.700 -0.147 0.000 1.110 662 T CA 0.639 62.661 62.100 -0.131 0.000 1.113 662 T CB -0.453 68.338 68.868 -0.129 0.000 0.917 662 T HN 0.399 nan 8.240 nan 0.000 0.499 663 K N -0.020 120.228 120.400 -0.254 0.000 3.341 663 K HA -0.137 4.150 4.320 -0.054 0.000 0.305 663 K C 0.245 176.739 176.600 -0.177 0.000 1.270 663 K CA 0.624 56.790 56.287 -0.201 0.000 0.897 663 K CB -1.719 30.790 32.500 0.014 0.000 1.264 663 K HN 0.632 nan 8.250 nan 0.000 0.468 664 R N 1.157 121.489 120.500 -0.279 0.000 2.308 664 R HA 0.311 4.619 4.340 -0.054 0.000 0.305 664 R C -0.724 175.465 176.300 -0.185 0.000 1.053 664 R CA -0.600 55.400 56.100 -0.167 0.000 0.957 664 R CB 0.476 30.690 30.300 -0.143 0.000 1.022 664 R HN 0.096 nan 8.270 nan 0.000 0.461 665 L N 4.189 125.371 121.223 -0.069 0.000 2.257 665 L HA 0.334 4.642 4.340 -0.054 0.000 0.290 665 L C -0.916 175.845 176.870 -0.182 0.000 1.044 665 L CA 0.363 55.115 54.840 -0.147 0.000 0.810 665 L CB 1.712 43.662 42.059 -0.183 0.000 1.193 665 L HN 0.606 nan 8.230 nan 0.000 0.425 666 T N 6.311 120.732 114.554 -0.223 0.000 2.824 666 T HA 0.611 4.929 4.350 -0.054 0.000 0.280 666 T C -0.443 174.144 174.700 -0.188 0.000 0.995 666 T CA -0.309 61.697 62.100 -0.156 0.000 1.009 666 T CB 1.139 69.939 68.868 -0.114 0.000 0.955 666 T HN 0.299 nan 8.240 nan 0.000 0.452 667 I N 4.165 124.679 120.570 -0.094 0.000 2.439 667 I HA 0.296 4.434 4.170 -0.054 0.000 0.283 667 I C 0.461 176.590 176.117 0.018 0.000 1.023 667 I CA -0.795 60.480 61.300 -0.041 0.000 1.100 667 I CB 1.171 39.203 38.000 0.054 0.000 1.238 667 I HN 0.784 nan 8.210 nan 0.000 0.445 668 L N 6.996 128.234 121.223 0.025 0.000 3.739 668 L HA -0.335 3.973 4.340 -0.054 0.000 0.442 668 L C 1.269 178.149 176.870 0.016 0.000 1.241 668 L CA 0.871 55.730 54.840 0.031 0.000 0.819 668 L CB -1.670 40.418 42.059 0.050 0.000 1.679 668 L HN 1.086 nan 8.230 nan 0.000 0.889 669 G N -2.020 106.779 108.800 -0.002 0.000 2.268 669 G HA2 -0.266 3.662 3.960 -0.054 0.000 0.240 669 G HA3 -0.266 3.662 3.960 -0.054 0.000 0.240 669 G C 0.313 175.208 174.900 -0.008 0.000 1.010 669 G CA 0.378 45.474 45.100 -0.007 0.000 0.618 669 G HN 0.253 nan 8.290 nan 0.000 0.516 670 K N 1.472 121.873 120.400 0.001 0.000 2.130 670 K HA 0.490 4.778 4.320 -0.054 0.000 0.268 670 K C -0.364 176.233 176.600 -0.004 0.000 0.983 670 K CA -0.725 55.566 56.287 0.007 0.000 0.893 670 K CB 1.552 34.069 32.500 0.028 0.000 1.066 670 K HN 0.429 nan 8.250 nan 0.000 0.450 671 D N 0.902 121.298 120.400 -0.006 0.000 2.417 671 D HA 0.140 4.747 4.640 -0.054 0.000 0.250 671 D C 0.371 176.676 176.300 0.009 0.000 1.166 671 D CA -0.069 53.923 54.000 -0.014 0.000 0.881 671 D CB 0.838 41.630 40.800 -0.013 0.000 1.164 671 D HN 0.503 nan 8.370 nan 0.000 0.467 672 A N 3.276 126.097 122.820 0.002 0.000 2.348 672 A HA 0.618 4.906 4.320 -0.054 0.000 0.224 672 A C 1.039 178.648 177.584 0.042 0.000 1.227 672 A CA 0.514 52.579 52.037 0.047 0.000 0.885 672 A CB -0.413 18.629 19.000 0.070 0.000 0.933 672 A HN 1.058 nan 8.150 nan 0.000 0.506 673 G N -1.233 107.574 108.800 0.012 0.000 2.423 673 G HA2 0.332 4.259 3.960 -0.054 0.000 0.684 673 G HA3 0.332 4.259 3.960 -0.054 0.000 0.684 673 G C -0.272 174.629 174.900 0.002 0.000 1.309 673 G CA -0.347 44.760 45.100 0.012 0.000 0.950 673 G HN 1.152 nan 8.290 nan 0.000 0.587 674 T N -1.204 113.353 114.554 0.006 0.000 2.902 674 T HA 0.724 5.041 4.350 -0.054 0.000 0.283 674 T C 0.428 175.142 174.700 0.024 0.000 1.009 674 T CA -0.778 61.329 62.100 0.012 0.000 1.051 674 T CB 1.783 70.650 68.868 -0.000 0.000 0.999 674 T HN 0.745 nan 8.240 nan 0.000 0.474 675 L N 2.501 123.755 121.223 0.051 0.000 2.305 675 L HA 0.451 4.759 4.340 -0.054 0.000 0.281 675 L C 0.001 176.892 176.870 0.035 0.000 1.085 675 L CA -0.886 53.958 54.840 0.007 0.000 0.813 675 L CB 0.846 42.900 42.059 -0.007 0.000 1.157 675 L HN 0.616 nan 8.230 nan 0.000 0.436 676 I N 3.524 124.120 120.570 0.042 0.000 2.365 676 I HA 0.126 4.264 4.170 -0.054 0.000 0.291 676 I C 0.711 176.879 176.117 0.086 0.000 1.004 676 I CA -0.161 61.178 61.300 0.066 0.000 1.311 676 I CB 1.380 39.424 38.000 0.074 0.000 1.401 676 I HN 0.666 nan 8.210 nan 0.000 0.491 687 E N 1.862 122.079 120.200 0.028 0.000 2.129 687 E HA 0.451 4.768 4.350 -0.054 0.000 0.268 687 E C 0.312 176.933 176.600 0.036 0.000 0.900 687 E CA -0.119 56.296 56.400 0.025 0.000 0.755 687 E CB 1.709 31.417 29.700 0.015 0.000 1.117 687 E HN 0.781 nan 8.360 nan 0.000 0.410 688 S N 1.327 117.052 115.700 0.042 0.000 2.524 688 S HA 0.207 4.644 4.470 -0.054 0.000 0.215 688 S C 1.119 175.747 174.600 0.046 0.000 0.986 688 S CA -0.204 58.029 58.200 0.055 0.000 0.911 688 S CB 0.617 63.863 63.200 0.077 0.000 0.805 688 S HN 0.387 nan 8.310 nan 0.000 0.501 689 A N 0.739 123.576 122.820 0.028 0.000 2.812 689 A HA 0.744 5.031 4.320 -0.054 0.000 0.294 689 A C 0.697 178.252 177.584 -0.050 0.000 1.014 689 A CA -0.303 51.732 52.037 -0.002 0.000 1.024 689 A CB 0.125 19.175 19.000 0.083 0.000 1.162 689 A HN 0.250 nan 8.150 nan 0.000 0.511 690 V N -0.794 119.106 119.914 -0.024 0.000 2.854 690 V HA 0.299 4.387 4.120 -0.054 0.000 0.236 690 V C 0.551 176.683 176.094 0.063 0.000 1.157 690 V CA 0.790 63.093 62.300 0.005 0.000 1.187 690 V CB -0.123 31.709 31.823 0.014 0.000 0.949 690 V HN 0.497 nan 8.190 nan 0.000 0.488 691 L N 0.726 121.993 121.223 0.072 0.000 2.334 691 L HA 0.533 4.840 4.340 -0.054 0.000 0.273 691 L C 0.171 177.142 176.870 0.169 0.000 1.013 691 L CA -0.450 54.484 54.840 0.157 0.000 0.816 691 L CB 1.737 43.849 42.059 0.090 0.000 1.278 691 L HN 0.100 nan 8.230 nan 0.000 0.431 692 R N 1.535 122.188 120.500 0.256 0.000 2.248 692 R HA 0.344 4.651 4.340 -0.054 0.000 0.337 692 R C 0.636 177.096 176.300 0.267 0.000 1.085 692 R CA 0.926 57.129 56.100 0.173 0.000 0.934 692 R CB 0.190 30.652 30.300 0.271 0.000 1.034 692 R HN 0.948 nan 8.270 nan 0.000 0.465 693 G N 3.440 112.311 108.800 0.119 0.000 2.179 693 G HA2 -0.235 3.692 3.960 -0.054 0.000 0.220 693 G HA3 -0.235 3.692 3.960 -0.054 0.000 0.220 693 G C -0.388 174.287 174.900 -0.375 0.000 0.990 693 G CA -0.330 44.710 45.100 -0.100 0.000 0.646 693 G HN 0.533 nan 8.290 nan 0.000 0.517 694 F N -0.381 119.568 119.950 -0.002 0.000 2.613 694 F HA 0.774 5.301 4.527 0.000 0.000 0.314 694 F C 0.294 176.088 175.800 -0.009 0.000 1.075 694 F CA -1.227 56.769 58.000 -0.007 0.000 0.945 694 F CB 1.740 40.737 39.000 -0.005 0.000 1.310 694 F HN -0.053 nan 8.300 nan 0.000 0.467 695 L N 3.027 124.352 121.223 0.170 0.000 2.334 695 L HA 0.548 4.855 4.340 -0.054 0.000 0.276 695 L C -0.632 176.293 176.870 0.092 0.000 1.014 695 L CA -0.845 54.054 54.840 0.099 0.000 0.815 695 L CB 2.018 44.108 42.059 0.052 0.000 1.268 695 L HN 0.481 nan 8.230 nan 0.000 0.428 696 I N 3.770 124.375 120.570 0.057 0.000 2.322 696 I HA 0.063 4.201 4.170 -0.054 0.000 0.292 696 I C 1.042 177.168 176.117 0.016 0.000 1.060 696 I CA -0.128 61.188 61.300 0.027 0.000 1.309 696 I CB 1.074 39.083 38.000 0.015 0.000 1.415 696 I HN 0.643 nan 8.210 nan 0.000 0.492 697 L N 5.919 127.142 121.223 0.000 0.000 2.209 697 L HA 0.228 4.535 4.340 -0.054 0.000 0.207 697 L C 1.152 178.021 176.870 -0.001 0.000 1.094 697 L CA 0.469 55.306 54.840 -0.006 0.000 0.790 697 L CB -0.282 41.757 42.059 -0.033 0.000 0.932 697 L HN 0.881 nan 8.230 nan 0.000 0.447 698 G N -0.298 108.499 108.800 -0.004 0.000 2.351 698 G HA2 0.039 3.967 3.960 -0.054 0.000 0.279 698 G HA3 0.039 3.967 3.960 -0.054 0.000 0.279 698 G C -1.256 173.646 174.900 0.002 0.000 1.297 698 G CA -0.552 44.550 45.100 0.004 0.000 0.886 698 G HN 0.063 nan 8.290 nan 0.000 0.493 699 K N 0.288 120.695 120.400 0.010 0.000 2.234 699 K HA 0.311 4.599 4.320 -0.054 0.000 0.251 699 K C 0.332 176.943 176.600 0.017 0.000 1.011 699 K CA 0.167 56.462 56.287 0.013 0.000 0.889 699 K CB 0.935 33.445 32.500 0.018 0.000 1.011 699 K HN 0.659 nan 8.250 nan 0.000 0.505 700 E N 0.605 120.817 120.200 0.020 0.000 2.529 700 E HA -0.158 4.160 4.350 -0.054 0.000 0.259 700 E C -0.934 175.702 176.600 0.059 0.000 0.966 700 E CA 0.090 56.510 56.400 0.032 0.000 0.937 700 E CB 0.462 30.179 29.700 0.029 0.000 0.923 700 E HN 0.516 nan 8.360 nan 0.000 0.468 701 D N 4.600 125.061 120.400 0.102 0.000 2.464 701 D HA 0.140 4.748 4.640 -0.054 0.000 0.243 701 D C 0.671 177.086 176.300 0.192 0.000 1.104 701 D CA -0.327 53.776 54.000 0.171 0.000 0.883 701 D CB 0.477 41.447 40.800 0.283 0.000 1.050 701 D HN 0.518 nan 8.370 nan 0.000 0.524 702 R N 1.858 122.419 120.500 0.101 0.000 2.204 702 R HA -0.188 4.119 4.340 -0.054 0.000 0.253 702 R C 1.691 178.012 176.300 0.034 0.000 1.172 702 R CA 1.275 57.413 56.100 0.063 0.000 0.994 702 R CB 0.160 30.479 30.300 0.031 0.000 0.874 702 R HN 0.416 nan 8.270 nan 0.000 0.462 703 R N -0.876 119.622 120.500 -0.003 0.000 2.152 703 R HA -0.155 4.153 4.340 -0.054 0.000 0.232 703 R C 1.209 177.343 176.300 -0.277 0.000 1.117 703 R CA 1.303 57.298 56.100 -0.175 0.000 0.981 703 R CB -0.119 29.995 30.300 -0.309 0.000 0.870 703 R HN 0.372 nan 8.270 nan 0.000 0.451 704 Y N -0.046 120.261 120.300 0.012 0.000 2.490 704 Y HA 0.198 4.717 4.550 -0.053 0.000 0.281 704 Y C 1.433 177.339 175.900 0.010 0.000 1.174 704 Y CA 0.312 58.420 58.100 0.014 0.000 1.295 704 Y CB 0.320 38.791 38.460 0.019 0.000 1.062 704 Y HN 0.219 nan 8.280 nan 0.000 0.522 705 G N 0.235 109.089 108.800 0.090 0.000 2.627 705 G HA2 -0.202 3.726 3.960 -0.054 0.000 0.214 705 G HA3 -0.202 3.726 3.960 -0.054 0.000 0.214 705 G C -2.712 172.220 174.900 0.053 0.000 1.331 705 G CA -1.396 43.735 45.100 0.052 0.000 0.891 705 G HN 0.016 nan 8.290 nan 0.000 0.539 706 P HA 0.441 nan 4.420 nan 0.000 0.265 706 P C 0.354 177.669 177.300 0.025 0.000 1.187 706 P CA 0.840 63.955 63.100 0.024 0.000 0.766 706 P CB 0.504 32.213 31.700 0.015 0.000 0.820 707 A N 3.593 126.422 122.820 0.015 0.000 2.477 707 A HA 0.300 4.588 4.320 -0.054 0.000 0.246 707 A C -0.116 177.462 177.584 -0.009 0.000 1.078 707 A CA -0.049 51.990 52.037 0.003 0.000 0.770 707 A CB -0.492 18.505 19.000 -0.004 0.000 1.011 707 A HN 0.407 nan 8.150 nan 0.000 0.494 708 L N 1.875 123.086 121.223 -0.020 0.000 2.421 708 L HA 0.405 4.712 4.340 -0.054 0.000 0.263 708 L C 1.244 178.082 176.870 -0.053 0.000 1.122 708 L CA 0.370 55.190 54.840 -0.034 0.000 0.804 708 L CB 1.071 43.106 42.059 -0.041 0.000 1.150 708 L HN 0.818 nan 8.230 nan 0.000 0.457 709 S N 0.294 115.961 115.700 -0.055 0.000 2.617 709 S HA 0.349 4.786 4.470 -0.054 0.000 0.269 709 S C 1.345 175.884 174.600 -0.101 0.000 1.292 709 S CA -0.600 57.559 58.200 -0.069 0.000 1.010 709 S CB 0.322 63.488 63.200 -0.057 0.000 0.944 709 S HN 0.472 nan 8.310 nan 0.000 0.536 710 I N 1.290 121.788 120.570 -0.119 0.000 2.381 710 I HA -0.257 3.881 4.170 -0.054 0.000 0.255 710 I C 1.886 177.910 176.117 -0.154 0.000 1.140 710 I CA 1.177 62.380 61.300 -0.161 0.000 1.404 710 I CB -0.544 37.370 38.000 -0.144 0.000 1.075 710 I HN 0.634 nan 8.210 nan 0.000 0.433 711 N N 0.672 119.302 118.700 -0.117 0.000 2.331 711 N HA -0.116 4.592 4.740 -0.054 0.000 0.180 711 N C 1.241 176.708 175.510 -0.072 0.000 1.019 711 N CA 0.930 53.921 53.050 -0.099 0.000 0.881 711 N CB -0.110 38.326 38.487 -0.084 0.000 0.972 711 N HN 0.491 nan 8.380 nan 0.000 0.435 712 E N 0.204 120.364 120.200 -0.066 0.000 2.445 712 E HA 0.109 4.427 4.350 -0.054 0.000 0.189 712 E C 1.014 177.600 176.600 -0.024 0.000 1.069 712 E CA -0.088 56.289 56.400 -0.038 0.000 0.871 712 E CB 0.131 29.812 29.700 -0.032 0.000 0.991 712 E HN 0.328 nan 8.360 nan 0.000 0.481 713 L N 0.269 121.465 121.223 -0.045 0.000 2.558 713 L HA -0.009 4.299 4.340 -0.054 0.000 0.225 713 L C 1.943 178.901 176.870 0.147 0.000 1.128 713 L CA 0.155 54.996 54.840 0.002 0.000 0.868 713 L CB -0.042 41.870 42.059 -0.245 0.000 1.006 713 L HN 0.079 nan 8.230 nan 0.000 0.454 714 S N 0.216 115.966 115.700 0.082 0.000 2.400 714 S HA -0.173 4.265 4.470 -0.054 0.000 0.232 714 S C 1.519 176.166 174.600 0.078 0.000 1.025 714 S CA 1.310 59.560 58.200 0.084 0.000 0.993 714 S CB -0.380 62.842 63.200 0.037 0.000 0.808 714 S HN 0.572 nan 8.310 nan 0.000 0.478 715 N N 0.751 119.490 118.700 0.066 0.000 2.467 715 N HA 0.133 4.841 4.740 -0.054 0.000 0.184 715 N C -0.083 175.468 175.510 0.068 0.000 1.106 715 N CA 0.150 53.232 53.050 0.053 0.000 0.892 715 N CB 0.016 38.525 38.487 0.037 0.000 0.969 715 N HN 0.360 nan 8.380 nan 0.000 0.454 716 L N 1.496 122.784 121.223 0.108 0.000 2.426 716 L HA 0.248 4.555 4.340 -0.054 0.000 0.271 716 L C 0.665 177.572 176.870 0.061 0.000 1.169 716 L CA -0.505 54.401 54.840 0.110 0.000 0.836 716 L CB 0.725 42.906 42.059 0.202 0.000 1.112 716 L HN 0.024 nan 8.230 nan 0.000 0.465 717 A N 3.910 126.753 122.820 0.039 0.000 2.271 717 A HA 0.375 4.663 4.320 -0.054 0.000 0.288 717 A C -0.098 177.474 177.584 -0.020 0.000 1.094 717 A CA -0.613 51.429 52.037 0.008 0.000 0.828 717 A CB 0.399 19.407 19.000 0.013 0.000 1.091 717 A HN 0.725 nan 8.150 nan 0.000 0.493 718 K N -0.161 120.212 120.400 -0.045 0.000 2.414 718 K HA 0.363 4.650 4.320 -0.054 0.000 0.272 718 K C 1.258 177.832 176.600 -0.044 0.000 0.993 718 K CA 1.094 57.336 56.287 -0.075 0.000 0.964 718 K CB 0.180 32.638 32.500 -0.069 0.000 0.925 718 K HN 1.360 nan 8.250 nan 0.000 0.487 719 G N 1.133 109.900 108.800 -0.055 0.000 2.284 719 G HA2 -0.370 3.558 3.960 -0.054 0.000 0.261 719 G HA3 -0.370 3.558 3.960 -0.054 0.000 0.261 719 G C 0.164 175.063 174.900 -0.001 0.000 0.997 719 G CA 0.523 45.609 45.100 -0.024 0.000 0.621 719 G HN 0.670 nan 8.290 nan 0.000 0.534 720 E N 1.012 121.217 120.200 0.009 0.000 2.383 720 E HA 0.497 4.815 4.350 -0.054 0.000 0.264 720 E C 0.261 176.888 176.600 0.045 0.000 1.050 720 E CA -0.218 56.209 56.400 0.046 0.000 0.896 720 E CB 0.316 30.053 29.700 0.062 0.000 0.982 720 E HN 0.388 nan 8.360 nan 0.000 0.424 721 K N 1.315 121.734 120.400 0.032 0.000 2.267 721 K HA 0.761 5.049 4.320 -0.054 0.000 0.246 721 K C -1.161 175.424 176.600 -0.026 0.000 0.954 721 K CA -0.942 55.296 56.287 -0.082 0.000 0.824 721 K CB 2.146 34.395 32.500 -0.420 0.000 1.167 721 K HN 0.494 nan 8.250 nan 0.000 0.431 722 A N 1.707 124.496 122.820 -0.052 0.000 2.609 722 A HA 0.439 4.727 4.320 -0.054 0.000 0.291 722 A C -1.388 176.182 177.584 -0.024 0.000 1.096 722 A CA -0.994 51.053 52.037 0.017 0.000 0.684 722 A CB 1.141 20.165 19.000 0.040 0.000 1.282 722 A HN 0.703 nan 8.150 nan 0.000 0.412 723 N N -0.152 118.560 118.700 0.021 0.000 2.524 723 N HA 0.529 5.237 4.740 -0.054 0.000 0.283 723 N C -1.089 174.406 175.510 -0.025 0.000 1.142 723 N CA -0.003 53.048 53.050 0.002 0.000 0.984 723 N CB 1.810 40.318 38.487 0.035 0.000 1.155 723 N HN 0.376 nan 8.380 nan 0.000 0.467 724 V N 2.259 122.146 119.914 -0.044 0.000 2.638 724 V HA 0.269 4.356 4.120 -0.054 0.000 0.306 724 V C 0.095 176.158 176.094 -0.053 0.000 1.052 724 V CA -0.770 61.488 62.300 -0.070 0.000 0.885 724 V CB 2.065 33.814 31.823 -0.123 0.000 0.999 724 V HN 0.469 nan 8.190 nan 0.000 0.424 725 L N 5.057 126.250 121.223 -0.050 0.000 2.536 725 L HA 0.189 4.497 4.340 -0.054 0.000 0.282 725 L C 1.209 178.051 176.870 -0.047 0.000 1.174 725 L CA 0.177 54.994 54.840 -0.039 0.000 0.989 725 L CB 0.177 42.216 42.059 -0.034 0.000 1.311 725 L HN 0.651 nan 8.230 nan 0.000 0.455 726 I N 1.608 122.154 120.570 -0.041 0.000 3.059 726 I HA 0.265 4.402 4.170 -0.054 0.000 0.270 726 I C 1.027 177.125 176.117 -0.031 0.000 1.238 726 I CA 0.477 61.751 61.300 -0.043 0.000 1.478 726 I CB 0.014 37.992 38.000 -0.036 0.000 1.097 726 I HN 0.603 nan 8.210 nan 0.000 0.455 727 G N -0.065 108.721 108.800 -0.023 0.000 2.326 727 G HA2 0.261 4.188 3.960 -0.054 0.000 0.478 727 G HA3 0.261 4.188 3.960 -0.054 0.000 0.478 727 G C -0.787 174.108 174.900 -0.008 0.000 1.551 727 G CA -0.366 44.724 45.100 -0.016 0.000 0.946 727 G HN 0.238 nan 8.290 nan 0.000 0.671 728 Q N -1.332 118.465 119.800 -0.005 0.000 1.036 728 Q HA -0.203 4.105 4.340 -0.054 0.000 0.297 728 Q C 1.594 177.593 176.000 -0.002 0.000 1.037 728 Q CA 1.569 57.372 55.803 -0.001 0.000 0.664 728 Q CB -1.700 27.041 28.738 0.004 0.000 4.508 728 Q HN 2.206 nan 8.270 nan 0.000 0.433 729 G N 0.778 109.577 108.800 -0.000 0.000 2.985 729 G HA2 0.102 4.030 3.960 -0.054 0.000 0.209 729 G HA3 0.102 4.030 3.960 -0.054 0.000 0.209 729 G C -0.267 174.632 174.900 -0.002 0.000 1.165 729 G CA 0.305 45.405 45.100 -0.001 0.000 0.776 729 G HN 0.262 nan 8.290 nan 0.000 0.541 730 D N 0.359 120.757 120.400 -0.004 0.000 2.210 730 D HA 0.441 5.048 4.640 -0.054 0.000 0.249 730 D C -0.334 175.961 176.300 -0.008 0.000 1.078 730 D CA -0.032 53.965 54.000 -0.004 0.000 0.875 730 D CB 2.484 43.282 40.800 -0.003 0.000 1.175 730 D HN -0.136 nan 8.370 nan 0.000 0.440 731 V N 2.055 121.966 119.914 -0.005 0.000 2.540 731 V HA 0.539 4.627 4.120 -0.054 0.000 0.302 731 V C 0.143 176.233 176.094 -0.006 0.000 1.035 731 V CA -0.837 61.458 62.300 -0.008 0.000 0.873 731 V CB 1.863 33.686 31.823 -0.001 0.000 0.992 731 V HN 0.439 nan 8.190 nan 0.000 0.428 732 V N 2.613 122.518 119.914 -0.015 0.000 3.007 732 V HA 0.749 4.837 4.120 -0.054 0.000 0.311 732 V C -0.892 175.186 176.094 -0.027 0.000 1.120 732 V CA -1.124 61.166 62.300 -0.015 0.000 0.980 732 V CB 1.989 33.802 31.823 -0.017 0.000 1.033 732 V HN 0.681 nan 8.190 nan 0.000 0.429 733 L N 4.272 125.475 121.223 -0.033 0.000 2.305 733 L HA 0.784 5.092 4.340 -0.054 0.000 0.281 733 L C -0.003 176.826 176.870 -0.068 0.000 1.085 733 L CA 0.308 55.104 54.840 -0.075 0.000 0.813 733 L CB 1.304 43.297 42.059 -0.110 0.000 1.157 733 L HN 1.025 nan 8.230 nan 0.000 0.436 734 V N 3.480 123.354 119.914 -0.066 0.000 3.074 734 V HA 0.688 4.775 4.120 -0.054 0.000 0.314 734 V C -0.655 175.456 176.094 0.028 0.000 1.117 734 V CA -0.906 61.400 62.300 0.009 0.000 1.014 734 V CB 1.923 33.769 31.823 0.038 0.000 1.057 734 V HN 0.975 nan 8.190 nan 0.000 0.438 735 M N 2.658 122.322 119.600 0.106 0.000 2.259 735 M HA 0.553 5.000 4.480 -0.054 0.000 0.304 735 M C -0.579 175.792 176.300 0.119 0.000 1.019 735 M CA -0.694 54.653 55.300 0.077 0.000 0.922 735 M CB 1.744 34.341 32.600 -0.005 0.000 1.600 735 M HN 0.945 nan 8.290 nan 0.000 0.433 736 K N 4.139 124.540 120.400 0.002 0.000 2.412 736 K HA 0.192 4.480 4.320 -0.054 0.000 0.281 736 K C -0.607 175.812 176.600 -0.302 0.000 1.027 736 K CA 0.073 56.049 56.287 -0.519 0.000 0.989 736 K CB 0.689 32.891 32.500 -0.497 0.000 0.935 736 K HN 0.721 nan 8.250 nan 0.000 0.475 737 R N 3.390 123.686 120.500 -0.340 0.000 2.539 737 R HA 0.061 4.368 4.340 -0.054 0.000 0.275 737 R C 0.774 176.987 176.300 -0.145 0.000 1.077 737 R CA -0.162 55.833 56.100 -0.176 0.000 1.097 737 R CB 0.696 30.912 30.300 -0.140 0.000 1.018 737 R HN 0.636 nan 8.270 nan 0.000 0.483 738 K N 1.682 122.030 120.400 -0.086 0.000 2.305 738 K HA 0.015 4.302 4.320 -0.054 0.000 0.199 738 K C 0.396 176.963 176.600 -0.054 0.000 1.047 738 K CA 0.740 56.989 56.287 -0.063 0.000 0.976 738 K CB 0.306 32.783 32.500 -0.039 0.000 0.765 738 K HN 0.336 nan 8.250 nan 0.000 0.474 739 R N 1.161 121.629 120.500 -0.052 0.000 2.536 739 R HA 0.147 4.454 4.340 -0.054 0.000 0.279 739 R C -0.584 175.687 176.300 -0.049 0.000 1.001 739 R CA -0.661 55.415 56.100 -0.040 0.000 1.027 739 R CB 0.878 31.163 30.300 -0.025 0.000 1.096 739 R HN -0.077 nan 8.270 nan 0.000 0.502 740 D N 0.001 120.380 120.400 -0.035 0.000 2.181 740 D HA 0.304 4.912 4.640 -0.054 0.000 0.248 740 D C -0.718 175.572 176.300 -0.017 0.000 1.020 740 D CA -0.145 53.837 54.000 -0.031 0.000 0.891 740 D CB 1.709 42.495 40.800 -0.023 0.000 1.187 740 D HN 0.258 nan 8.370 nan 0.000 0.443 741 S N 0.000 115.692 115.700 -0.013 0.000 2.498 741 S HA 0.000 4.438 4.470 -0.054 0.000 0.327 741 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 741 S CB 0.000 63.201 63.200 0.001 0.000 0.593 741 S HN 0.000 nan 8.310 nan 0.000 0.517