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 1gr3_1_A DATA FIRST_RESID 549 DATA SEQUENCE MPVSAFTVIL SKAYPAIGTP IPFDKILYNR QQHYDPRTGI FTCQIPGIYY DATA SEQUENCE FSYHVHVKGT HVWVGLYKNG TPVMYTYDEY TKGYLDQASG SAIIDLTEND DATA SEQUENCE QVWLQLPNAE SNGLYSSEYV HSSFSGFLVA PM 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 549 M HA 0.000 nan 4.480 nan 0.000 0.227 549 M C 0.000 176.320 176.300 0.033 0.000 1.140 549 M CA 0.000 55.311 55.300 0.018 0.000 0.988 549 M CB 0.000 32.612 32.600 0.021 0.000 1.302 550 P HA 0.311 nan 4.420 nan 0.000 0.267 550 P C -1.262 176.079 177.300 0.069 0.000 1.205 550 P CA 0.240 63.380 63.100 0.067 0.000 0.765 550 P CB 0.775 32.514 31.700 0.066 0.000 0.828 551 V N 1.784 121.761 119.914 0.105 0.000 2.760 551 V HA 0.635 4.755 4.120 0.000 0.000 0.309 551 V C -0.470 175.735 176.094 0.184 0.000 1.077 551 V CA -0.464 61.901 62.300 0.109 0.000 0.910 551 V CB 2.186 34.056 31.823 0.077 0.000 1.008 551 V HN 0.600 nan 8.190 nan 0.000 0.424 552 S N 2.595 118.434 115.700 0.232 0.000 2.652 552 S HA 0.868 5.338 4.470 0.000 0.000 0.273 552 S C -0.918 173.926 174.600 0.406 0.000 1.172 552 S CA 0.380 58.808 58.200 0.380 0.000 1.009 552 S CB 1.271 64.917 63.200 0.744 0.000 1.094 552 S HN 1.663 nan 8.310 nan 0.000 0.471 553 A N 3.307 126.385 122.820 0.431 0.000 2.612 553 A HA 0.955 5.275 4.320 0.000 0.000 0.293 553 A C -1.468 176.458 177.584 0.569 0.000 1.075 553 A CA -0.712 51.562 52.037 0.394 0.000 0.680 553 A CB 1.096 20.196 19.000 0.167 0.000 1.279 553 A HN 1.834 nan 8.150 nan 0.000 0.411 554 F N -1.531 118.552 119.950 0.222 0.000 2.725 554 F HA 0.807 5.334 4.527 0.000 0.000 0.309 554 F C -1.027 174.770 175.800 -0.005 0.000 1.132 554 F CA -0.484 57.616 58.000 0.166 0.000 0.957 554 F CB 1.386 40.442 39.000 0.093 0.000 1.286 554 F HN 0.487 nan 8.300 nan 0.000 0.440 555 T N 3.028 117.647 114.554 0.108 0.000 3.143 555 T HA 0.611 4.962 4.350 0.000 0.000 0.312 555 T C -1.221 173.515 174.700 0.060 0.000 0.986 555 T CA -0.605 61.468 62.100 -0.045 0.000 1.024 555 T CB 1.373 70.235 68.868 -0.009 0.000 1.030 555 T HN 1.111 nan 8.240 nan 0.000 0.448 556 V N 1.709 121.622 119.914 -0.001 0.000 2.864 556 V HA 0.825 4.945 4.120 0.000 0.000 0.314 556 V C -0.712 175.456 176.094 0.123 0.000 1.073 556 V CA -1.085 61.235 62.300 0.033 0.000 0.956 556 V CB 1.849 33.613 31.823 -0.099 0.000 1.023 556 V HN 0.830 nan 8.190 nan 0.000 0.435 557 I N 2.928 123.617 120.570 0.198 0.000 2.646 557 I HA 0.471 4.641 4.170 0.000 0.000 0.299 557 I C -0.998 175.291 176.117 0.287 0.000 1.036 557 I CA -0.923 60.519 61.300 0.238 0.000 1.074 557 I CB 2.168 40.130 38.000 -0.064 0.000 1.258 557 I HN 0.540 nan 8.210 nan 0.000 0.430 558 L N 4.406 125.791 121.223 0.270 0.000 2.265 558 L HA 0.271 4.611 4.340 0.000 0.000 0.288 558 L C 1.180 178.031 176.870 -0.031 0.000 1.058 558 L CA 0.443 55.296 54.840 0.023 0.000 0.809 558 L CB 1.406 43.352 42.059 -0.188 0.000 1.179 558 L HN 0.755 nan 8.230 nan 0.000 0.429 559 S N 2.980 118.648 115.700 -0.052 0.000 2.470 559 S HA 0.051 4.521 4.470 0.000 0.000 0.225 559 S C 0.745 175.277 174.600 -0.114 0.000 1.006 559 S CA 0.208 58.366 58.200 -0.070 0.000 0.934 559 S CB -0.066 63.103 63.200 -0.051 0.000 0.778 559 S HN 0.619 nan 8.310 nan 0.000 0.517 560 K N 0.565 120.880 120.400 -0.142 0.000 2.328 560 K HA 0.714 5.034 4.320 0.000 0.000 0.246 560 K C -0.776 175.658 176.600 -0.277 0.000 0.955 560 K CA -0.746 55.434 56.287 -0.180 0.000 0.817 560 K CB 1.933 34.367 32.500 -0.111 0.000 1.208 560 K HN 0.186 nan 8.250 nan 0.000 0.432 561 A N 1.631 124.220 122.820 -0.385 0.000 2.271 561 A HA 0.409 4.729 4.320 0.000 0.000 0.288 561 A C -1.086 176.268 177.584 -0.383 0.000 1.094 561 A CA -0.211 51.455 52.037 -0.618 0.000 0.828 561 A CB -0.227 18.124 19.000 -1.081 0.000 1.091 561 A HN 0.832 nan 8.150 nan 0.000 0.493 562 Y N -2.623 117.652 120.300 -0.041 0.000 2.987 562 Y HA -0.125 4.425 4.550 -0.000 0.000 0.177 562 Y C -2.173 173.700 175.900 -0.045 0.000 1.560 562 Y CA -0.019 58.069 58.100 -0.020 0.000 0.893 562 Y CB -2.889 35.572 38.460 0.002 0.000 1.372 562 Y HN 0.553 nan 8.280 nan 0.000 0.397 563 P HA 0.451 nan 4.420 nan 0.000 0.272 563 P C 0.096 177.397 177.300 0.002 0.000 1.240 563 P CA 0.073 63.153 63.100 -0.034 0.000 0.791 563 P CB 0.812 32.441 31.700 -0.118 0.000 0.978 564 A N 1.297 124.103 122.820 -0.024 0.000 2.445 564 A HA 0.403 4.723 4.320 0.000 0.000 0.242 564 A C 0.438 178.010 177.584 -0.020 0.000 1.075 564 A CA -0.202 51.825 52.037 -0.017 0.000 0.777 564 A CB -0.800 18.179 19.000 -0.035 0.000 1.013 564 A HN 0.557 nan 8.150 nan 0.000 0.493 565 I N -1.210 119.360 120.570 -0.001 0.000 2.970 565 I HA 0.728 4.898 4.170 0.000 0.000 0.310 565 I C 1.202 177.311 176.117 -0.014 0.000 1.010 565 I CA 0.345 61.649 61.300 0.007 0.000 1.228 565 I CB 0.622 38.648 38.000 0.044 0.000 1.433 565 I HN 1.354 nan 8.210 nan 0.000 0.573 566 G N 0.976 109.768 108.800 -0.013 0.000 2.166 566 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 566 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 566 G C 0.353 175.205 174.900 -0.081 0.000 0.986 566 G CA 0.594 45.679 45.100 -0.025 0.000 0.683 566 G HN 1.132 nan 8.290 nan 0.000 0.527 567 T N -0.571 113.911 114.554 -0.119 0.000 2.868 567 T HA 0.611 4.961 4.350 0.000 0.000 0.306 567 T C -2.984 171.572 174.700 -0.239 0.000 1.224 567 T CA -1.042 60.940 62.100 -0.197 0.000 1.012 567 T CB 2.041 70.808 68.868 -0.168 0.000 1.221 567 T HN -0.068 nan 8.240 nan 0.000 0.499 568 P HA 0.206 nan 4.420 nan 0.000 0.262 568 P C -0.552 176.661 177.300 -0.146 0.000 1.182 568 P CA 0.139 63.009 63.100 -0.382 0.000 0.761 568 P CB 0.057 31.338 31.700 -0.697 0.000 0.795 569 I N 6.648 127.201 120.570 -0.028 0.000 2.436 569 I HA 0.092 4.262 4.170 0.000 0.000 0.289 569 I C -1.553 174.549 176.117 -0.025 0.000 1.083 569 I CA -1.699 59.534 61.300 -0.112 0.000 1.372 569 I CB 0.646 38.507 38.000 -0.231 0.000 1.408 569 I HN 0.189 nan 8.210 nan 0.000 0.516 570 P HA 0.116 nan 4.420 nan 0.000 0.238 570 P C -0.622 176.737 177.300 0.098 0.000 1.794 570 P CA -0.340 62.796 63.100 0.059 0.000 1.088 570 P CB -0.389 31.300 31.700 -0.019 0.000 1.923 571 F N 3.070 123.176 119.950 0.260 0.000 2.557 571 F HA -0.019 4.508 4.527 0.000 0.000 0.384 571 F C 1.798 177.738 175.800 0.235 0.000 1.057 571 F CA 0.605 58.738 58.000 0.221 0.000 1.169 571 F CB 0.297 39.440 39.000 0.237 0.000 1.070 571 F HN 0.296 nan 8.300 nan 0.000 0.554 572 D N 1.677 122.222 120.400 0.242 0.000 2.388 572 D HA -0.042 4.598 4.640 0.000 0.000 0.208 572 D C 0.488 176.872 176.300 0.140 0.000 1.035 572 D CA 0.047 54.150 54.000 0.172 0.000 0.875 572 D CB 0.016 40.860 40.800 0.074 0.000 0.984 572 D HN 0.398 nan 8.370 nan 0.000 0.508 573 K N 1.285 121.757 120.400 0.121 0.000 2.284 573 K HA 0.206 4.526 4.320 0.000 0.000 0.287 573 K C -0.360 176.288 176.600 0.081 0.000 1.081 573 K CA -0.574 55.749 56.287 0.060 0.000 0.910 573 K CB 0.710 33.200 32.500 -0.017 0.000 1.088 573 K HN -0.105 nan 8.250 nan 0.000 0.478 574 I N 6.432 127.048 120.570 0.077 0.000 2.352 574 I HA -0.004 4.166 4.170 0.000 0.000 0.290 574 I C 0.852 177.005 176.117 0.060 0.000 1.036 574 I CA -0.106 61.244 61.300 0.084 0.000 1.336 574 I CB 1.096 39.144 38.000 0.080 0.000 1.407 574 I HN 0.749 nan 8.210 nan 0.000 0.497 575 L N 8.045 129.316 121.223 0.081 0.000 2.388 575 L HA 0.241 4.582 4.340 0.000 0.000 0.209 575 L C -0.478 176.494 176.870 0.170 0.000 1.061 575 L CA 0.890 55.784 54.840 0.091 0.000 0.834 575 L CB 0.084 42.189 42.059 0.076 0.000 1.029 575 L HN 0.574 nan 8.230 nan 0.000 0.473 576 Y N -0.372 119.956 120.300 0.047 0.000 2.436 576 Y HA 0.431 4.981 4.550 0.000 0.000 0.327 576 Y C -0.747 175.224 175.900 0.118 0.000 1.138 576 Y CA -1.108 57.027 58.100 0.057 0.000 1.042 576 Y CB 0.960 39.436 38.460 0.027 0.000 1.302 576 Y HN 0.058 nan 8.280 nan 0.000 0.439 577 N N 3.499 121.914 118.700 -0.476 0.000 2.628 577 N HA 0.094 4.834 4.740 0.000 0.000 0.235 577 N C 0.354 175.663 175.510 -0.335 0.000 1.390 577 N CA -0.047 52.891 53.050 -0.187 0.000 1.380 577 N CB 0.120 38.641 38.487 0.058 0.000 1.444 577 N HN 0.674 nan 8.380 nan 0.000 0.573 578 R N 0.295 120.362 120.500 -0.722 0.000 2.103 578 R HA -0.005 4.335 4.340 0.000 0.000 0.242 578 R C 1.181 177.355 176.300 -0.209 0.000 1.142 578 R CA 1.900 57.745 56.100 -0.425 0.000 0.960 578 R CB -0.048 29.999 30.300 -0.421 0.000 0.858 578 R HN 0.378 nan 8.270 nan 0.000 0.439 579 Q N 0.386 120.061 119.800 -0.208 0.000 2.472 579 Q HA 0.043 4.383 4.340 0.000 0.000 0.208 579 Q C -0.084 175.786 176.000 -0.218 0.000 0.958 579 Q CA 0.444 56.075 55.803 -0.287 0.000 0.932 579 Q CB 0.146 28.499 28.738 -0.643 0.000 1.007 579 Q HN 0.304 nan 8.270 nan 0.000 0.508 580 Q N -1.192 118.548 119.800 -0.100 0.000 2.481 580 Q HA -0.307 4.033 4.340 0.000 0.000 0.272 580 Q C -0.014 176.049 176.000 0.106 0.000 1.157 580 Q CA 0.711 56.519 55.803 0.008 0.000 0.935 580 Q CB -2.063 26.676 28.738 0.002 0.000 1.338 580 Q HN 0.718 nan 8.270 nan 0.000 0.494 581 H N -1.839 117.257 119.070 0.042 0.000 2.529 581 H HA 0.009 4.565 4.556 0.000 0.000 0.277 581 H C 0.361 175.567 175.328 -0.204 0.000 0.999 581 H CA 0.331 56.313 56.048 -0.110 0.000 1.256 581 H CB 0.284 30.030 29.762 -0.027 0.000 1.402 581 H HN 0.342 nan 8.280 nan 0.000 0.566 582 Y N 1.524 121.803 120.300 -0.036 0.000 2.342 582 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 582 Y C -0.821 175.025 175.900 -0.090 0.000 1.067 582 Y CA -1.376 56.624 58.100 -0.167 0.000 1.128 582 Y CB 1.090 39.237 38.460 -0.523 0.000 1.200 582 Y HN -0.092 nan 8.280 nan 0.000 0.464 583 D N 7.849 127.693 120.400 -0.926 0.000 2.441 583 D HA 0.316 4.956 4.640 0.000 0.000 0.231 583 D C -2.166 173.656 176.300 -0.795 0.000 1.073 583 D CA -2.532 51.089 54.000 -0.631 0.000 0.850 583 D CB 2.095 42.666 40.800 -0.381 0.000 1.062 583 D HN 0.358 nan 8.370 nan 0.000 0.524 584 P HA -0.141 nan 4.420 nan 0.000 0.216 584 P C 1.120 178.386 177.300 -0.057 0.000 1.150 584 P CA 1.229 64.309 63.100 -0.033 0.000 0.837 584 P CB 0.146 31.908 31.700 0.104 0.000 0.786 585 R N -0.858 119.576 120.500 -0.109 0.000 2.236 585 R HA 0.029 4.369 4.340 0.000 0.000 0.208 585 R C 1.472 177.699 176.300 -0.122 0.000 1.036 585 R CA 1.851 57.896 56.100 -0.091 0.000 1.001 585 R CB -1.429 28.820 30.300 -0.085 0.000 0.896 585 R HN 0.243 nan 8.270 nan 0.000 0.464 586 T N -4.468 109.978 114.554 -0.180 0.000 2.969 586 T HA 0.282 4.632 4.350 0.000 0.000 0.250 586 T C 1.426 176.017 174.700 -0.182 0.000 1.021 586 T CA 0.316 62.297 62.100 -0.199 0.000 1.003 586 T CB 0.704 69.435 68.868 -0.229 0.000 1.040 586 T HN 0.373 nan 8.240 nan 0.000 0.492 587 G N 1.713 110.412 108.800 -0.167 0.000 2.143 587 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 587 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 587 G C -0.052 174.953 174.900 0.175 0.000 0.991 587 G CA 0.307 45.473 45.100 0.110 0.000 0.689 587 G HN 0.685 nan 8.290 nan 0.000 0.522 588 I N -0.207 120.300 120.570 -0.106 0.000 2.441 588 I HA 0.599 4.769 4.170 0.000 0.000 0.295 588 I C -0.109 176.043 176.117 0.057 0.000 0.994 588 I CA -1.245 60.106 61.300 0.086 0.000 1.144 588 I CB 1.608 39.577 38.000 -0.052 0.000 1.314 588 I HN 0.061 nan 8.210 nan 0.000 0.445 589 F N 4.814 124.859 119.950 0.160 0.000 2.415 589 F HA 0.476 5.003 4.527 0.000 0.000 0.348 589 F C -0.274 175.562 175.800 0.060 0.000 1.119 589 F CA -0.087 57.960 58.000 0.078 0.000 1.069 589 F CB 1.239 40.334 39.000 0.158 0.000 1.124 589 F HN 0.299 nan 8.300 nan 0.000 0.472 590 T N 6.324 120.441 114.554 -0.728 0.000 2.770 590 T HA 0.197 4.547 4.350 0.000 0.000 0.283 590 T C -0.822 173.366 174.700 -0.854 0.000 0.988 590 T CA -0.440 61.330 62.100 -0.550 0.000 0.957 590 T CB 0.720 69.395 68.868 -0.321 0.000 0.930 590 T HN 0.823 nan 8.240 nan 0.000 0.443 591 C N 4.212 123.197 119.300 -0.526 0.000 2.632 591 C HA 0.225 4.685 4.460 0.000 0.000 0.415 591 C C 1.358 176.162 174.990 -0.310 0.000 1.332 591 C CA 0.048 58.835 59.018 -0.385 0.000 1.874 591 C CB -0.450 27.214 27.740 -0.127 0.000 2.596 591 C HN 0.843 nan 8.230 nan 0.000 0.590 592 Q N 3.527 123.114 119.800 -0.355 0.000 2.322 592 Q HA 0.385 4.725 4.340 0.000 0.000 0.250 592 Q C -0.215 175.751 176.000 -0.058 0.000 0.853 592 Q CA 0.741 56.385 55.803 -0.265 0.000 0.951 592 Q CB 0.465 28.923 28.738 -0.467 0.000 1.114 592 Q HN 0.824 nan 8.270 nan 0.000 0.523 593 I N 2.774 123.386 120.570 0.070 0.000 2.382 593 I HA 0.287 4.457 4.170 0.000 0.000 0.285 593 I C -2.407 173.879 176.117 0.281 0.000 1.007 593 I CA -2.119 59.294 61.300 0.187 0.000 1.142 593 I CB 1.919 40.072 38.000 0.255 0.000 1.289 593 I HN -0.235 nan 8.210 nan 0.000 0.453 594 P HA 0.261 nan 4.420 nan 0.000 0.267 594 P C 0.200 177.638 177.300 0.230 0.000 1.200 594 P CA 0.252 63.473 63.100 0.202 0.000 0.772 594 P CB 0.747 32.517 31.700 0.117 0.000 0.855 595 G N 1.335 110.298 108.800 0.271 0.000 2.369 595 G HA2 0.244 4.204 3.960 0.000 0.000 0.293 595 G HA3 0.244 4.204 3.960 0.000 0.000 0.293 595 G C -1.299 173.753 174.900 0.253 0.000 1.301 595 G CA -0.702 44.506 45.100 0.180 0.000 0.913 595 G HN 0.618 nan 8.290 nan 0.000 0.540 596 I N -1.703 118.930 120.570 0.105 0.000 2.365 596 I HA 0.774 4.944 4.170 0.000 0.000 0.291 596 I C -0.906 175.226 176.117 0.024 0.000 1.004 596 I CA -0.880 60.502 61.300 0.138 0.000 1.311 596 I CB 1.021 39.059 38.000 0.062 0.000 1.401 596 I HN 0.394 nan 8.210 nan 0.000 0.491 597 Y N 4.730 125.016 120.300 -0.023 0.000 2.549 597 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 597 Y C -0.785 174.905 175.900 -0.350 0.000 1.053 597 Y CA -0.801 57.147 58.100 -0.253 0.000 1.105 597 Y CB 1.736 39.973 38.460 -0.372 0.000 1.258 597 Y HN 0.539 nan 8.280 nan 0.000 0.478 598 Y N 2.434 122.289 120.300 -0.741 0.000 2.335 598 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 598 Y C -1.893 173.455 175.900 -0.919 0.000 0.977 598 Y CA -1.748 55.918 58.100 -0.723 0.000 1.114 598 Y CB 0.499 38.395 38.460 -0.940 0.000 1.182 598 Y HN 0.449 nan 8.280 nan 0.000 0.463 599 F N 3.250 122.751 119.950 -0.749 0.000 2.522 599 F HA 0.646 5.174 4.527 0.000 0.000 0.324 599 F C 0.054 175.421 175.800 -0.721 0.000 1.077 599 F CA -0.698 56.950 58.000 -0.586 0.000 0.944 599 F CB 2.242 41.133 39.000 -0.181 0.000 1.175 599 F HN 0.396 nan 8.300 nan 0.000 0.468 600 S N 2.244 117.774 115.700 -0.284 0.000 2.548 600 S HA 0.746 5.216 4.470 0.000 0.000 0.276 600 S C -1.795 172.737 174.600 -0.114 0.000 1.129 600 S CA -0.525 57.465 58.200 -0.349 0.000 0.931 600 S CB 0.793 63.811 63.200 -0.304 0.000 1.068 600 S HN 0.536 nan 8.310 nan 0.000 0.480 601 Y N 1.078 121.181 120.300 -0.328 0.000 2.534 601 Y HA 0.750 5.300 4.550 0.000 0.000 0.345 601 Y C -0.889 174.687 175.900 -0.540 0.000 1.031 601 Y CA -1.057 56.893 58.100 -0.250 0.000 1.022 601 Y CB 1.117 39.529 38.460 -0.081 0.000 1.292 601 Y HN 0.576 nan 8.280 nan 0.000 0.459 602 H N 2.736 121.951 119.070 0.242 0.000 2.840 602 H HA 0.613 5.169 4.556 0.000 0.000 0.340 602 H C -1.044 174.395 175.328 0.185 0.000 1.004 602 H CA -0.894 55.236 56.048 0.136 0.000 1.288 602 H CB 2.231 32.039 29.762 0.077 0.000 1.607 602 H HN 0.843 nan 8.280 nan 0.000 0.522 603 V N 0.418 120.461 119.914 0.214 0.000 2.864 603 V HA 0.527 4.647 4.120 0.000 0.000 0.314 603 V C -0.259 175.855 176.094 0.034 0.000 1.073 603 V CA -0.798 61.622 62.300 0.199 0.000 0.956 603 V CB 2.793 34.758 31.823 0.236 0.000 1.023 603 V HN 0.712 nan 8.190 nan 0.000 0.435 604 H N 1.353 120.562 119.070 0.232 0.000 2.499 604 H HA 0.725 5.281 4.556 0.000 0.000 0.340 604 H C -1.037 174.427 175.328 0.226 0.000 1.148 604 H CA -0.445 55.742 56.048 0.232 0.000 1.215 604 H CB 2.348 32.278 29.762 0.279 0.000 1.529 604 H HN 0.637 nan 8.280 nan 0.000 0.510 605 V N 2.910 123.004 119.914 0.300 0.000 2.417 605 V HA 0.362 4.482 4.120 0.000 0.000 0.291 605 V C 0.040 176.238 176.094 0.174 0.000 1.024 605 V CA -0.637 61.808 62.300 0.241 0.000 0.861 605 V CB 1.703 33.665 31.823 0.233 0.000 0.985 605 V HN 0.653 nan 8.190 nan 0.000 0.436 606 K N 2.535 122.944 120.400 0.016 0.000 2.569 606 K HA 0.573 4.893 4.320 0.000 0.000 0.259 606 K C 0.561 176.855 176.600 -0.510 0.000 0.932 606 K CA 0.301 56.377 56.287 -0.352 0.000 0.833 606 K CB 1.853 34.195 32.500 -0.263 0.000 1.340 606 K HN 0.880 nan 8.250 nan 0.000 0.429 607 G N 1.336 109.363 108.800 -1.287 0.000 2.527 607 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 607 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 607 G C 0.130 174.695 174.900 -0.559 0.000 1.177 607 G CA 0.503 45.188 45.100 -0.693 0.000 0.695 607 G HN 0.852 nan 8.290 nan 0.000 0.517 608 T N -0.444 113.856 114.554 -0.424 0.000 2.711 608 T HA 0.551 4.901 4.350 0.000 0.000 0.302 608 T C -0.742 173.946 174.700 -0.019 0.000 1.373 608 T CA 0.043 62.020 62.100 -0.204 0.000 1.000 608 T CB 0.666 69.430 68.868 -0.175 0.000 1.483 608 T HN 0.473 nan 8.240 nan 0.000 0.499 609 H N -0.010 119.147 119.070 0.145 0.000 2.822 609 H HA 0.491 5.047 4.556 0.000 0.000 0.373 609 H C -0.113 175.315 175.328 0.168 0.000 1.223 609 H CA -0.120 56.006 56.048 0.130 0.000 1.436 609 H CB 0.239 30.085 29.762 0.140 0.000 1.439 609 H HN 0.275 nan 8.280 nan 0.000 0.618 610 V N 1.877 121.966 119.914 0.291 0.000 2.531 610 V HA 0.087 4.207 4.120 0.000 0.000 0.301 610 V C -1.027 175.369 176.094 0.504 0.000 1.034 610 V CA -0.769 61.727 62.300 0.327 0.000 0.865 610 V CB 2.043 34.013 31.823 0.246 0.000 0.995 610 V HN 0.724 nan 8.190 nan 0.000 0.424 611 W N 5.944 127.436 121.300 0.318 0.000 2.499 611 W HA 0.763 5.423 4.660 0.000 0.000 0.320 611 W C -1.486 175.171 176.519 0.230 0.000 1.010 611 W CA -0.940 56.609 57.345 0.339 0.000 1.267 611 W CB 1.608 31.210 29.460 0.238 0.000 1.316 611 W HN 0.426 nan 8.180 nan 0.000 0.431 612 V N 6.327 126.273 119.914 0.053 0.000 2.823 612 V HA 0.967 5.087 4.120 0.000 0.000 0.312 612 V C -0.410 175.567 176.094 -0.196 0.000 1.072 612 V CA -0.591 61.652 62.300 -0.095 0.000 0.937 612 V CB 1.907 33.709 31.823 -0.036 0.000 1.013 612 V HN 0.672 nan 8.190 nan 0.000 0.430 613 G N 4.162 112.848 108.800 -0.190 0.000 2.524 613 G HA2 0.605 4.565 3.960 0.000 0.000 0.310 613 G HA3 0.605 4.565 3.960 0.000 0.000 0.310 613 G C -1.750 172.982 174.900 -0.279 0.000 1.279 613 G CA -0.760 44.190 45.100 -0.250 0.000 0.974 613 G HN 0.847 nan 8.290 nan 0.000 0.484 614 L N 1.643 122.600 121.223 -0.443 0.000 2.257 614 L HA 0.633 4.973 4.340 0.000 0.000 0.290 614 L C -1.291 175.299 176.870 -0.467 0.000 1.044 614 L CA -1.003 53.582 54.840 -0.424 0.000 0.810 614 L CB 0.172 42.039 42.059 -0.321 0.000 1.193 614 L HN 0.437 nan 8.230 nan 0.000 0.425 615 Y N 4.093 123.935 120.300 -0.765 0.000 2.387 615 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 615 Y C 0.052 175.403 175.900 -0.915 0.000 1.133 615 Y CA -0.640 56.895 58.100 -0.942 0.000 1.152 615 Y CB 1.457 39.026 38.460 -1.486 0.000 1.215 615 Y HN 0.489 nan 8.280 nan 0.000 0.466 616 K N 2.924 122.989 120.400 -0.559 0.000 2.579 616 K HA 0.288 4.608 4.320 0.000 0.000 0.250 616 K C -0.726 175.703 176.600 -0.286 0.000 0.952 616 K CA -0.454 55.602 56.287 -0.385 0.000 0.857 616 K CB 0.381 32.730 32.500 -0.251 0.000 1.123 616 K HN 0.774 nan 8.250 nan 0.000 0.433 617 N N 3.101 121.683 118.700 -0.197 0.000 2.727 617 N HA -0.213 4.527 4.740 0.000 0.000 0.249 617 N C 0.512 176.055 175.510 0.055 0.000 1.048 617 N CA 1.630 54.687 53.050 0.011 0.000 0.714 617 N CB -1.262 37.232 38.487 0.012 0.000 0.959 617 N HN 1.117 nan 8.380 nan 0.000 0.544 618 G N -2.789 106.020 108.800 0.016 0.000 2.176 618 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 618 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 618 G C 0.120 175.114 174.900 0.156 0.000 0.979 618 G CA 0.650 45.905 45.100 0.259 0.000 0.641 618 G HN 0.551 nan 8.290 nan 0.000 0.530 619 T N 2.581 117.080 114.554 -0.093 0.000 2.807 619 T HA 0.587 4.937 4.350 0.000 0.000 0.279 619 T C -2.807 171.518 174.700 -0.625 0.000 0.993 619 T CA -1.084 60.869 62.100 -0.245 0.000 0.970 619 T CB 2.743 71.504 68.868 -0.177 0.000 0.950 619 T HN 0.016 nan 8.240 nan 0.000 0.441 620 P HA 0.149 nan 4.420 nan 0.000 0.276 620 P C 0.795 177.613 177.300 -0.803 0.000 1.243 620 P CA -0.367 61.938 63.100 -1.325 0.000 0.768 620 P CB 0.638 31.502 31.700 -1.394 0.000 0.856 621 V N 0.784 120.291 119.914 -0.679 0.000 3.635 621 V HA 0.416 4.536 4.120 0.000 0.000 0.266 621 V C 0.431 176.295 176.094 -0.383 0.000 1.316 621 V CA 0.505 62.548 62.300 -0.428 0.000 1.060 621 V CB -0.361 31.284 31.823 -0.297 0.000 0.820 621 V HN 0.433 nan 8.190 nan 0.000 0.447 622 M N 0.377 119.679 119.600 -0.497 0.000 2.365 622 M HA 0.564 5.044 4.480 0.000 0.000 0.287 622 M C -2.442 173.639 176.300 -0.364 0.000 1.154 622 M CA -0.489 54.629 55.300 -0.305 0.000 0.941 622 M CB 2.634 35.185 32.600 -0.081 0.000 1.704 622 M HN 0.197 nan 8.290 nan 0.000 0.479 623 Y N 1.340 121.633 120.300 -0.012 0.000 2.393 623 Y HA 0.643 5.193 4.550 0.000 0.000 0.341 623 Y C -0.228 175.777 175.900 0.175 0.000 0.988 623 Y CA -0.728 57.376 58.100 0.007 0.000 1.078 623 Y CB 2.679 41.225 38.460 0.144 0.000 1.203 623 Y HN 0.500 nan 8.280 nan 0.000 0.453 624 T N 2.759 117.550 114.554 0.396 0.000 2.861 624 T HA 0.358 4.708 4.350 0.000 0.000 0.287 624 T C -1.944 173.079 174.700 0.538 0.000 1.003 624 T CA -0.708 61.641 62.100 0.416 0.000 0.977 624 T CB 1.038 70.169 68.868 0.437 0.000 0.996 624 T HN 0.437 nan 8.240 nan 0.000 0.448 625 Y N 1.882 122.376 120.300 0.325 0.000 2.512 625 Y HA 0.649 5.199 4.550 0.000 0.000 0.348 625 Y C -1.468 174.547 175.900 0.191 0.000 0.990 625 Y CA -1.220 57.066 58.100 0.310 0.000 1.033 625 Y CB 1.925 40.533 38.460 0.247 0.000 1.259 625 Y HN 0.573 nan 8.280 nan 0.000 0.461 626 D N 2.850 122.966 120.400 -0.472 0.000 2.886 626 D HA 0.247 4.887 4.640 0.000 0.000 0.216 626 D C -1.653 174.347 176.300 -0.500 0.000 1.256 626 D CA -0.434 53.347 54.000 -0.365 0.000 0.844 626 D CB 1.875 42.647 40.800 -0.047 0.000 1.669 626 D HN 0.717 nan 8.370 nan 0.000 0.513 627 E N 1.454 121.414 120.200 -0.401 0.000 2.204 627 E HA 0.218 4.568 4.350 0.000 0.000 0.276 627 E C -0.896 175.798 176.600 0.157 0.000 0.974 627 E CA -0.940 55.299 56.400 -0.268 0.000 0.815 627 E CB 2.049 31.406 29.700 -0.571 0.000 1.119 627 E HN 0.328 nan 8.360 nan 0.000 0.393 628 Y N 2.004 122.530 120.300 0.376 0.000 2.404 628 Y HA 0.120 4.670 4.550 0.000 0.000 0.344 628 Y C -0.461 175.562 175.900 0.205 0.000 0.995 628 Y CA -0.365 57.876 58.100 0.235 0.000 1.201 628 Y CB 0.653 39.219 38.460 0.177 0.000 1.151 628 Y HN 0.285 nan 8.280 nan 0.000 0.517 629 T N 7.692 122.068 114.554 -0.296 0.000 2.749 629 T HA 0.104 4.454 4.350 0.000 0.000 0.295 629 T C -0.217 174.089 174.700 -0.657 0.000 0.936 629 T CA -0.683 61.250 62.100 -0.278 0.000 1.060 629 T CB 0.159 68.969 68.868 -0.097 0.000 0.904 629 T HN 0.589 nan 8.240 nan 0.000 0.500 630 K N 2.415 122.517 120.400 -0.497 0.000 2.476 630 K HA 0.030 4.350 4.320 0.000 0.000 0.273 630 K C 1.353 177.771 176.600 -0.304 0.000 1.056 630 K CA 1.294 57.333 56.287 -0.414 0.000 1.150 630 K CB -0.439 32.002 32.500 -0.098 0.000 0.838 630 K HN 0.959 nan 8.250 nan 0.000 0.486 631 G N 3.222 111.854 108.800 -0.281 0.000 2.179 631 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 631 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 631 G C -0.794 173.727 174.900 -0.631 0.000 0.977 631 G CA 0.373 45.255 45.100 -0.363 0.000 0.641 631 G HN 0.622 nan 8.290 nan 0.000 0.533 632 Y N -0.747 119.488 120.300 -0.109 0.000 2.354 632 Y HA 0.618 5.168 4.550 0.000 0.000 0.330 632 Y C 0.397 176.386 175.900 0.148 0.000 1.011 632 Y CA -0.989 57.109 58.100 -0.003 0.000 1.099 632 Y CB 1.561 39.984 38.460 -0.063 0.000 1.179 632 Y HN 0.294 nan 8.280 nan 0.000 0.442 633 L N 3.569 124.970 121.223 0.298 0.000 2.452 633 L HA 0.378 4.718 4.340 0.000 0.000 0.267 633 L C -0.640 176.384 176.870 0.257 0.000 1.188 633 L CA 0.402 55.409 54.840 0.278 0.000 0.821 633 L CB 0.536 42.682 42.059 0.145 0.000 1.102 633 L HN 0.629 nan 8.230 nan 0.000 0.470 634 D N 1.510 122.064 120.400 0.256 0.000 2.531 634 D HA 0.368 5.008 4.640 0.000 0.000 0.244 634 D C -1.515 174.888 176.300 0.172 0.000 1.090 634 D CA -0.299 53.814 54.000 0.189 0.000 0.989 634 D CB 1.876 42.772 40.800 0.160 0.000 1.433 634 D HN 0.356 nan 8.370 nan 0.000 0.492 635 Q N 0.544 120.402 119.800 0.097 0.000 2.323 635 Q HA 0.700 5.040 4.340 0.000 0.000 0.271 635 Q C -1.969 174.046 176.000 0.026 0.000 1.048 635 Q CA -0.775 55.026 55.803 -0.004 0.000 0.792 635 Q CB 2.137 30.837 28.738 -0.063 0.000 1.280 635 Q HN 0.518 nan 8.270 nan 0.000 0.441 636 A N 2.279 125.122 122.820 0.038 0.000 2.414 636 A HA 0.875 5.196 4.320 0.000 0.000 0.306 636 A C -1.097 176.543 177.584 0.093 0.000 1.054 636 A CA -0.396 51.690 52.037 0.081 0.000 0.724 636 A CB 1.737 20.808 19.000 0.117 0.000 1.267 636 A HN 0.659 nan 8.150 nan 0.000 0.418 637 S N -0.592 115.135 115.700 0.045 0.000 2.632 637 S HA 0.956 5.427 4.470 0.000 0.000 0.289 637 S C -0.078 174.336 174.600 -0.309 0.000 1.115 637 S CA -0.185 57.943 58.200 -0.120 0.000 0.889 637 S CB 2.145 65.350 63.200 0.008 0.000 1.116 637 S HN 1.742 nan 8.310 nan 0.000 0.486 638 G N 0.383 108.660 108.800 -0.871 0.000 2.677 638 G HA2 0.696 4.656 3.960 0.000 0.000 0.291 638 G HA3 0.696 4.656 3.960 0.000 0.000 0.291 638 G C -1.312 172.996 174.900 -0.987 0.000 1.435 638 G CA -0.411 44.166 45.100 -0.871 0.000 0.826 638 G HN 1.175 nan 8.290 nan 0.000 0.491 639 S N -1.405 114.017 115.700 -0.464 0.000 2.567 639 S HA 0.968 5.438 4.470 0.000 0.000 0.270 639 S C -0.739 173.759 174.600 -0.170 0.000 1.152 639 S CA 0.031 57.998 58.200 -0.388 0.000 0.835 639 S CB 1.587 64.553 63.200 -0.390 0.000 1.115 639 S HN 2.601 nan 8.310 nan 0.000 0.459 640 A N 1.235 123.935 122.820 -0.200 0.000 2.599 640 A HA 0.660 4.980 4.320 0.000 0.000 0.294 640 A C -1.621 176.004 177.584 0.068 0.000 1.055 640 A CA -0.740 51.296 52.037 -0.002 0.000 0.683 640 A CB 0.941 19.959 19.000 0.029 0.000 1.278 640 A HN 0.810 nan 8.150 nan 0.000 0.412 641 I N 1.942 122.600 120.570 0.146 0.000 2.342 641 I HA 0.431 4.602 4.170 0.000 0.000 0.291 641 I C -0.365 175.840 176.117 0.148 0.000 1.010 641 I CA -0.123 61.275 61.300 0.164 0.000 1.308 641 I CB 0.613 38.688 38.000 0.126 0.000 1.400 641 I HN 0.464 nan 8.210 nan 0.000 0.488 642 I N 4.678 125.375 120.570 0.212 0.000 2.533 642 I HA 0.199 4.369 4.170 0.000 0.000 0.290 642 I C -0.482 175.773 176.117 0.230 0.000 1.056 642 I CA -0.809 60.614 61.300 0.205 0.000 1.057 642 I CB 2.570 40.718 38.000 0.246 0.000 1.240 642 I HN 0.426 nan 8.210 nan 0.000 0.423 643 D N 6.860 127.355 120.400 0.157 0.000 2.312 643 D HA 0.542 5.182 4.640 0.000 0.000 0.252 643 D C -1.093 175.307 176.300 0.166 0.000 1.150 643 D CA 0.222 54.319 54.000 0.160 0.000 0.870 643 D CB 0.808 41.668 40.800 0.100 0.000 1.153 643 D HN 0.297 nan 8.370 nan 0.000 0.457 644 L N 2.745 124.102 121.223 0.224 0.000 2.370 644 L HA 0.580 4.920 4.340 0.000 0.000 0.266 644 L C 0.321 177.282 176.870 0.152 0.000 1.002 644 L CA -0.897 54.042 54.840 0.166 0.000 0.818 644 L CB 2.213 44.347 42.059 0.126 0.000 1.325 644 L HN 0.464 nan 8.230 nan 0.000 0.418 645 T N -2.682 111.927 114.554 0.091 0.000 2.940 645 T HA 0.437 4.787 4.350 0.000 0.000 0.288 645 T C -0.269 174.455 174.700 0.040 0.000 1.045 645 T CA -0.991 61.153 62.100 0.072 0.000 1.018 645 T CB 1.502 70.400 68.868 0.050 0.000 1.151 645 T HN 0.505 nan 8.240 nan 0.000 0.529 646 E N 1.824 122.041 120.200 0.027 0.000 2.502 646 E HA 0.023 4.373 4.350 0.000 0.000 0.261 646 E C 0.287 176.872 176.600 -0.025 0.000 0.974 646 E CA 0.160 56.554 56.400 -0.010 0.000 0.936 646 E CB 0.052 29.748 29.700 -0.007 0.000 0.926 646 E HN 0.695 nan 8.360 nan 0.000 0.459 647 N N 1.008 119.671 118.700 -0.061 0.000 2.965 647 N HA -0.159 4.581 4.740 0.000 0.000 0.232 647 N C -0.805 174.686 175.510 -0.032 0.000 0.913 647 N CA 0.956 53.972 53.050 -0.057 0.000 0.981 647 N CB -0.878 37.589 38.487 -0.033 0.000 1.077 647 N HN 0.494 nan 8.380 nan 0.000 0.589 648 D N 1.860 122.248 120.400 -0.019 0.000 2.399 648 D HA 0.180 4.820 4.640 0.000 0.000 0.241 648 D C 0.633 176.952 176.300 0.031 0.000 1.133 648 D CA 0.632 54.641 54.000 0.015 0.000 0.890 648 D CB 0.623 41.440 40.800 0.027 0.000 1.201 648 D HN 0.170 nan 8.370 nan 0.000 0.432 649 Q N 0.389 120.242 119.800 0.090 0.000 2.353 649 Q HA 0.625 4.966 4.340 0.000 0.000 0.268 649 Q C -1.019 175.092 176.000 0.186 0.000 1.045 649 Q CA -0.935 54.982 55.803 0.190 0.000 0.811 649 Q CB 2.656 31.579 28.738 0.309 0.000 1.305 649 Q HN 0.135 nan 8.270 nan 0.000 0.447 650 V N 2.263 122.346 119.914 0.281 0.000 2.789 650 V HA 0.710 4.830 4.120 0.000 0.000 0.311 650 V C -1.215 175.106 176.094 0.380 0.000 1.073 650 V CA -0.654 61.683 62.300 0.061 0.000 0.921 650 V CB 1.281 32.940 31.823 -0.274 0.000 1.009 650 V HN 0.919 nan 8.190 nan 0.000 0.426 651 W N 3.690 125.030 121.300 0.068 0.000 2.937 651 W HA 0.804 5.464 4.660 0.000 0.000 0.360 651 W C -2.616 173.782 176.519 -0.200 0.000 1.215 651 W CA -1.118 56.260 57.345 0.054 0.000 1.183 651 W CB 0.894 30.381 29.460 0.045 0.000 1.458 651 W HN 0.448 nan 8.180 nan 0.000 0.574 652 L N 2.253 123.469 121.223 -0.012 0.000 2.334 652 L HA 0.651 4.991 4.340 0.000 0.000 0.273 652 L C -0.217 176.694 176.870 0.068 0.000 1.013 652 L CA -0.982 53.742 54.840 -0.194 0.000 0.816 652 L CB 1.943 43.762 42.059 -0.401 0.000 1.278 652 L HN 0.670 nan 8.230 nan 0.000 0.431 653 Q N 2.643 122.411 119.800 -0.053 0.000 2.426 653 Q HA 0.434 4.774 4.340 0.000 0.000 0.278 653 Q C -2.093 173.871 176.000 -0.061 0.000 1.007 653 Q CA -0.752 55.001 55.803 -0.084 0.000 0.850 653 Q CB 2.221 30.796 28.738 -0.273 0.000 1.427 653 Q HN 0.577 nan 8.270 nan 0.000 0.391 654 L N 5.332 126.535 121.223 -0.034 0.000 2.261 654 L HA 0.337 4.677 4.340 0.000 0.000 0.289 654 L C -1.917 174.975 176.870 0.036 0.000 1.059 654 L CA -1.734 53.117 54.840 0.018 0.000 0.816 654 L CB 1.023 43.119 42.059 0.062 0.000 1.191 654 L HN 0.605 nan 8.230 nan 0.000 0.431 655 P HA -0.076 nan 4.420 nan 0.000 0.217 655 P C 0.096 177.518 177.300 0.202 0.000 1.151 655 P CA 0.945 64.109 63.100 0.106 0.000 0.828 655 P CB 0.252 31.942 31.700 -0.017 0.000 0.788 656 N N -0.810 118.073 118.700 0.304 0.000 2.399 656 N HA 0.289 5.029 4.740 0.000 0.000 0.295 656 N C 0.658 176.283 175.510 0.192 0.000 1.048 656 N CA -0.235 52.981 53.050 0.276 0.000 0.886 656 N CB 1.732 40.439 38.487 0.368 0.000 1.185 656 N HN -0.206 nan 8.380 nan 0.000 0.487 657 A N 2.749 125.645 122.820 0.127 0.000 2.066 657 A HA -0.085 4.235 4.320 0.000 0.000 0.218 657 A C 1.687 179.320 177.584 0.082 0.000 1.157 657 A CA 1.151 53.240 52.037 0.087 0.000 0.670 657 A CB -0.159 18.874 19.000 0.055 0.000 0.804 657 A HN 0.762 nan 8.150 nan 0.000 0.453 658 E N 0.223 120.482 120.200 0.099 0.000 2.216 658 E HA 0.038 4.388 4.350 0.000 0.000 0.192 658 E C 0.266 176.941 176.600 0.125 0.000 0.988 658 E CA 0.809 57.260 56.400 0.084 0.000 0.834 658 E CB 0.072 29.815 29.700 0.073 0.000 0.772 658 E HN 0.364 nan 8.360 nan 0.000 0.479 659 S N 1.212 117.035 115.700 0.205 0.000 2.222 659 S HA 0.145 4.615 4.470 0.000 0.000 0.173 659 S C -0.194 174.568 174.600 0.270 0.000 1.466 659 S CA -0.521 57.856 58.200 0.295 0.000 1.184 659 S CB -0.133 63.342 63.200 0.459 0.000 1.168 659 S HN 0.318 nan 8.310 nan 0.000 0.475 660 N N 0.341 119.148 118.700 0.178 0.000 2.282 660 N HA 0.090 4.830 4.740 0.000 0.000 0.240 660 N C 0.711 176.345 175.510 0.206 0.000 1.182 660 N CA -0.420 52.732 53.050 0.170 0.000 0.874 660 N CB 0.085 38.641 38.487 0.116 0.000 1.126 660 N HN 0.392 nan 8.380 nan 0.000 0.516 661 G N 0.785 109.706 108.800 0.201 0.000 3.356 661 G HA2 0.095 4.055 3.960 0.000 0.000 0.239 661 G HA3 0.095 4.055 3.960 0.000 0.000 0.239 661 G C -0.096 175.012 174.900 0.348 0.000 1.252 661 G CA -0.447 44.818 45.100 0.276 0.000 1.611 661 G HN 0.413 nan 8.290 nan 0.000 0.580 662 L N 1.257 122.666 121.223 0.309 0.000 2.407 662 L HA 0.365 4.705 4.340 0.000 0.000 0.282 662 L C -0.403 176.481 176.870 0.024 0.000 1.110 662 L CA -0.952 53.996 54.840 0.182 0.000 0.863 662 L CB 0.254 42.381 42.059 0.114 0.000 1.207 662 L HN 0.312 nan 8.230 nan 0.000 0.454 663 Y N 4.715 124.975 120.300 -0.067 0.000 2.352 663 Y HA 0.533 5.083 4.550 0.000 0.000 0.326 663 Y C -0.093 175.758 175.900 -0.081 0.000 1.166 663 Y CA -0.046 57.913 58.100 -0.234 0.000 1.182 663 Y CB 1.693 40.083 38.460 -0.117 0.000 1.216 663 Y HN 0.570 nan 8.280 nan 0.000 0.474 664 S N 2.448 117.563 115.700 -0.975 0.000 2.552 664 S HA 0.738 5.208 4.470 0.000 0.000 0.272 664 S C -1.506 172.665 174.600 -0.717 0.000 1.150 664 S CA -0.079 57.786 58.200 -0.559 0.000 0.849 664 S CB 0.765 63.839 63.200 -0.211 0.000 1.113 664 S HN 1.146 nan 8.310 nan 0.000 0.458 665 S N 1.510 117.016 115.700 -0.324 0.000 2.703 665 S HA 0.444 4.914 4.470 0.000 0.000 0.273 665 S C 0.446 175.038 174.600 -0.015 0.000 1.178 665 S CA -0.315 57.773 58.200 -0.186 0.000 0.838 665 S CB 0.906 64.032 63.200 -0.122 0.000 1.178 665 S HN 0.757 nan 8.310 nan 0.000 0.494 666 E N -0.543 119.629 120.200 -0.048 0.000 2.265 666 E HA -0.089 4.261 4.350 0.000 0.000 0.196 666 E C 0.347 176.735 176.600 -0.355 0.000 0.996 666 E CA 1.310 57.600 56.400 -0.184 0.000 0.832 666 E CB -0.126 29.354 29.700 -0.366 0.000 0.756 666 E HN 0.693 nan 8.360 nan 0.000 0.491 667 Y N -1.343 118.952 120.300 -0.008 0.000 2.500 667 Y HA 0.240 4.790 4.550 -0.000 0.000 0.246 667 Y C -0.304 175.416 175.900 -0.299 0.000 1.146 667 Y CA -0.390 57.616 58.100 -0.155 0.000 1.230 667 Y CB 1.628 40.049 38.460 -0.064 0.000 1.214 667 Y HN -0.193 nan 8.280 nan 0.000 0.526 668 V N 1.766 121.598 119.914 -0.137 0.000 2.357 668 V HA 0.236 4.356 4.120 0.000 0.000 0.281 668 V C -1.029 174.981 176.094 -0.140 0.000 1.015 668 V CA -0.948 61.199 62.300 -0.257 0.000 0.827 668 V CB 0.245 31.981 31.823 -0.145 0.000 1.018 668 V HN 0.129 nan 8.190 nan 0.000 0.432 669 H N 1.999 121.059 119.070 -0.018 0.000 2.761 669 H HA 0.432 4.988 4.556 0.000 0.000 0.284 669 H C 0.340 175.873 175.328 0.343 0.000 1.105 669 H CA -0.352 55.775 56.048 0.131 0.000 1.352 669 H CB 1.121 30.959 29.762 0.128 0.000 1.423 669 H HN 0.470 nan 8.280 nan 0.000 0.464 670 S N 2.410 118.395 115.700 0.475 0.000 2.513 670 S HA 0.398 4.868 4.470 0.000 0.000 0.276 670 S C 0.422 175.338 174.600 0.527 0.000 1.254 670 S CA -0.594 57.916 58.200 0.517 0.000 1.053 670 S CB 0.641 64.085 63.200 0.406 0.000 0.958 670 S HN 0.773 nan 8.310 nan 0.000 0.491 671 S N 2.386 118.385 115.700 0.499 0.000 2.704 671 S HA 0.857 5.327 4.470 0.000 0.000 0.296 671 S C -1.360 173.339 174.600 0.165 0.000 1.138 671 S CA -0.803 57.613 58.200 0.359 0.000 0.875 671 S CB 1.453 64.816 63.200 0.272 0.000 1.151 671 S HN 0.486 nan 8.310 nan 0.000 0.500 672 F N 0.700 120.419 119.950 -0.384 0.000 2.573 672 F HA 0.766 5.293 4.527 0.000 0.000 0.316 672 F C -0.994 174.603 175.800 -0.338 0.000 1.148 672 F CA -0.636 57.087 58.000 -0.463 0.000 0.940 672 F CB 1.716 40.054 39.000 -1.104 0.000 1.214 672 F HN 0.777 nan 8.300 nan 0.000 0.448 673 S N 2.214 117.602 115.700 -0.520 0.000 2.627 673 S HA 0.997 5.467 4.470 0.000 0.000 0.283 673 S C -0.635 173.207 174.600 -1.263 0.000 1.127 673 S CA -0.538 57.074 58.200 -0.979 0.000 0.863 673 S CB 2.137 65.101 63.200 -0.393 0.000 1.121 673 S HN 1.110 nan 8.310 nan 0.000 0.479 674 G N 0.914 108.781 108.800 -1.555 0.000 2.667 674 G HA2 0.678 4.638 3.960 0.000 0.000 0.294 674 G HA3 0.678 4.638 3.960 0.000 0.000 0.294 674 G C -1.805 172.714 174.900 -0.635 0.000 1.467 674 G CA -0.709 43.641 45.100 -1.252 0.000 0.852 674 G HN 0.831 nan 8.290 nan 0.000 0.521 675 F N -0.199 119.454 119.950 -0.496 0.000 2.703 675 F HA 0.725 5.252 4.527 0.000 0.000 0.308 675 F C -1.393 174.254 175.800 -0.255 0.000 1.126 675 F CA -1.665 56.211 58.000 -0.208 0.000 0.959 675 F CB 1.359 40.248 39.000 -0.186 0.000 1.297 675 F HN 0.568 nan 8.300 nan 0.000 0.441 676 L N 2.967 124.128 121.223 -0.103 0.000 2.462 676 L HA 0.405 4.745 4.340 0.000 0.000 0.272 676 L C -0.037 176.737 176.870 -0.160 0.000 1.166 676 L CA 0.201 54.672 54.840 -0.616 0.000 0.880 676 L CB 1.183 42.958 42.059 -0.475 0.000 1.142 676 L HN 0.743 nan 8.230 nan 0.000 0.473 677 V N 4.579 124.348 119.914 -0.242 0.000 2.575 677 V HA 0.400 4.520 4.120 0.000 0.000 0.242 677 V C 0.738 176.792 176.094 -0.068 0.000 1.045 677 V CA 0.905 63.171 62.300 -0.057 0.000 1.065 677 V CB -0.253 31.518 31.823 -0.087 0.000 0.717 677 V HN 0.925 nan 8.190 nan 0.000 0.467 678 A N 0.144 122.899 122.820 -0.110 0.000 2.456 678 A HA 0.708 5.028 4.320 0.000 0.000 0.288 678 A C -3.174 174.377 177.584 -0.055 0.000 1.042 678 A CA -1.147 50.853 52.037 -0.061 0.000 0.738 678 A CB 1.203 20.185 19.000 -0.031 0.000 1.266 678 A HN 0.128 nan 8.150 nan 0.000 0.407 679 P HA 0.499 nan 4.420 nan 0.000 0.271 679 P C -0.294 177.021 177.300 0.025 0.000 1.216 679 P CA 0.329 63.431 63.100 0.005 0.000 0.771 679 P CB 0.584 32.294 31.700 0.016 0.000 0.864 680 M N 0.000 119.630 119.600 0.049 0.000 2.572 680 M HA 0.000 4.480 4.480 0.000 0.000 0.227 680 M CA 0.000 55.329 55.300 0.048 0.000 0.988 680 M CB 0.000 32.629 32.600 0.048 0.000 1.302 680 M HN 0.000 nan 8.290 nan 0.000 0.411