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 2vy7_1_A DATA FIRST_RESID 537 DATA SEQUENCE GEINGPESVL VNTYQWIIRN WETVKIQWSQ NPTXLYNKXE FEPFQSLVPK DATA SEQUENCE AIRGQYSGFV RTLFQQXRDV LGTFDTTQII KLLPFAAAPP KQSRXQFSSL DATA SEQUENCE TVNVRXSGXR ILVRGNSPVF NYNKTTKRLT ILGKDAGTLI EDPDESTSGV DATA SEQUENCE ESAVLRG 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 537 G HA2 0.000 nan 3.960 nan 0.000 0.244 537 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 537 G C 0.000 174.931 174.900 0.051 0.000 0.946 537 G CA 0.000 45.138 45.100 0.063 0.000 0.502 538 E N 0.019 120.252 120.200 0.055 0.000 2.314 538 E HA 0.499 4.847 4.350 -0.004 0.000 0.262 538 E C 0.949 177.572 176.600 0.038 0.000 1.093 538 E CA -0.529 55.897 56.400 0.044 0.000 0.908 538 E CB 2.048 31.778 29.700 0.049 0.000 1.091 538 E HN 0.707 nan 8.360 nan 0.000 0.425 539 I N -1.909 118.679 120.570 0.029 0.000 4.442 539 I HA 0.158 4.326 4.170 -0.004 0.000 0.331 539 I C 0.182 176.310 176.117 0.018 0.000 1.364 539 I CA -0.531 60.782 61.300 0.023 0.000 1.207 539 I CB 0.248 38.259 38.000 0.019 0.000 1.298 539 I HN 0.094 nan 8.210 nan 0.000 0.463 540 N N 2.746 121.458 118.700 0.020 0.000 2.739 540 N HA 0.301 5.039 4.740 -0.004 0.000 0.266 540 N C 0.651 176.169 175.510 0.013 0.000 1.168 540 N CA 0.846 53.905 53.050 0.016 0.000 1.055 540 N CB -0.078 38.419 38.487 0.017 0.000 1.393 540 N HN 0.587 nan 8.380 nan 0.000 0.514 541 G N 3.621 112.426 108.800 0.008 0.000 2.575 541 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.267 541 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.267 541 G C -1.695 173.204 174.900 -0.002 0.000 1.264 541 G CA -0.018 45.083 45.100 0.002 0.000 0.935 541 G HN 0.430 nan 8.290 nan 0.000 0.568 542 P HA -0.031 nan 4.420 nan 0.000 0.216 542 P C 1.582 178.873 177.300 -0.013 0.000 1.150 542 P CA 2.034 65.120 63.100 -0.025 0.000 0.843 542 P CB -0.097 31.583 31.700 -0.032 0.000 0.787 543 E N 0.259 120.462 120.200 0.006 0.000 2.077 543 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 543 E C 1.992 178.619 176.600 0.044 0.000 0.989 543 E CA 1.949 58.366 56.400 0.027 0.000 0.800 543 E CB -0.436 29.283 29.700 0.031 0.000 0.746 543 E HN 0.251 nan 8.360 nan 0.000 0.452 544 S N -0.112 115.610 115.700 0.036 0.000 2.382 544 S HA -0.129 4.339 4.470 -0.004 0.000 0.228 544 S C 2.101 176.734 174.600 0.055 0.000 1.027 544 S CA 1.208 59.437 58.200 0.048 0.000 0.991 544 S CB -0.515 62.706 63.200 0.036 0.000 0.823 544 S HN 0.188 nan 8.310 nan 0.000 0.469 545 V N 2.133 122.065 119.914 0.030 0.000 2.343 545 V HA -0.128 3.989 4.120 -0.004 0.000 0.247 545 V C 2.593 178.727 176.094 0.066 0.000 1.051 545 V CA 1.842 64.158 62.300 0.027 0.000 1.036 545 V CB -0.828 30.984 31.823 -0.019 0.000 0.654 545 V HN 0.477 nan 8.190 nan 0.000 0.451 546 L N -0.616 120.643 121.223 0.061 0.000 2.005 546 L HA -0.142 4.196 4.340 -0.004 0.000 0.207 546 L C 2.514 179.551 176.870 0.279 0.000 1.072 546 L CA 1.298 56.232 54.840 0.156 0.000 0.744 546 L CB -0.707 41.440 42.059 0.147 0.000 0.895 546 L HN 0.189 nan 8.230 nan 0.000 0.433 547 V N 0.338 120.384 119.914 0.221 0.000 2.287 547 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 547 V C 2.188 178.419 176.094 0.229 0.000 1.053 547 V CA 2.066 64.504 62.300 0.231 0.000 1.027 547 V CB -0.768 31.140 31.823 0.142 0.000 0.646 547 V HN 0.499 nan 8.190 nan 0.000 0.447 548 N N -0.176 118.626 118.700 0.170 0.000 2.244 548 N HA -0.109 4.629 4.740 -0.004 0.000 0.183 548 N C 1.884 177.517 175.510 0.204 0.000 1.016 548 N CA 1.667 54.817 53.050 0.166 0.000 0.866 548 N CB -0.605 37.950 38.487 0.114 0.000 0.980 548 N HN 0.479 nan 8.380 nan 0.000 0.430 549 T N 0.375 115.029 114.554 0.166 0.000 2.708 549 T HA -0.103 4.245 4.350 -0.004 0.000 0.266 549 T C 1.541 176.355 174.700 0.190 0.000 1.037 549 T CA 1.091 63.265 62.100 0.124 0.000 1.146 549 T CB -0.391 68.515 68.868 0.063 0.000 0.865 549 T HN 0.223 nan 8.240 nan 0.000 0.435 550 Y N 1.776 122.258 120.300 0.304 0.000 2.242 550 Y HA -0.048 4.499 4.550 -0.004 0.000 0.291 550 Y C 2.758 178.796 175.900 0.230 0.000 1.137 550 Y CA 0.521 58.784 58.100 0.273 0.000 1.181 550 Y CB -0.580 38.023 38.460 0.239 0.000 0.989 550 Y HN 0.281 nan 8.280 nan 0.000 0.527 551 Q N -1.489 118.514 119.800 0.338 0.000 2.096 551 Q HA -0.281 4.056 4.340 -0.004 0.000 0.204 551 Q C 2.059 178.206 176.000 0.245 0.000 0.982 551 Q CA 1.928 57.873 55.803 0.237 0.000 0.850 551 Q CB -0.652 28.199 28.738 0.189 0.000 0.901 551 Q HN 0.684 nan 8.270 nan 0.000 0.422 552 W N 1.236 122.602 121.300 0.111 0.000 2.355 552 W HA -0.191 4.467 4.660 -0.004 0.000 0.309 552 W C 1.716 178.314 176.519 0.131 0.000 1.206 552 W CA 1.406 58.801 57.345 0.084 0.000 1.284 552 W CB -0.172 29.306 29.460 0.030 0.000 1.145 552 W HN 0.022 nan 8.180 nan 0.000 0.502 553 I N 0.247 121.126 120.570 0.516 0.000 2.226 553 I HA -0.348 3.819 4.170 -0.004 0.000 0.245 553 I C 2.321 178.565 176.117 0.212 0.000 1.100 553 I CA 1.594 63.142 61.300 0.413 0.000 1.374 553 I CB -0.676 37.656 38.000 0.554 0.000 1.057 553 I HN -0.005 nan 8.210 nan 0.000 0.413 554 I N 0.328 121.009 120.570 0.186 0.000 2.179 554 I HA -0.277 3.891 4.170 -0.004 0.000 0.242 554 I C 2.703 178.857 176.117 0.061 0.000 1.088 554 I CA 1.417 62.781 61.300 0.107 0.000 1.357 554 I CB -0.371 37.673 38.000 0.072 0.000 1.051 554 I HN 0.132 nan 8.210 nan 0.000 0.409 555 R N 0.579 121.066 120.500 -0.021 0.000 2.152 555 R HA -0.075 4.262 4.340 -0.004 0.000 0.232 555 R C 1.046 177.241 176.300 -0.176 0.000 1.117 555 R CA 0.976 57.021 56.100 -0.091 0.000 0.981 555 R CB -0.273 29.959 30.300 -0.113 0.000 0.870 555 R HN 0.449 nan 8.270 nan 0.000 0.451 556 N N -0.138 118.371 118.700 -0.320 0.000 2.238 556 N HA -0.059 4.679 4.740 -0.004 0.000 0.222 556 N C 0.683 176.093 175.510 -0.167 0.000 1.133 556 N CA -0.127 52.684 53.050 -0.398 0.000 0.854 556 N CB 0.249 38.152 38.487 -0.973 0.000 1.041 556 N HN 0.395 nan 8.380 nan 0.000 0.510 557 W N 2.372 123.566 121.300 -0.177 0.000 2.342 557 W HA -0.126 4.531 4.660 -0.004 0.000 0.297 557 W C 0.834 177.305 176.519 -0.080 0.000 1.213 557 W CA 0.997 58.283 57.345 -0.098 0.000 1.251 557 W CB 0.353 29.773 29.460 -0.067 0.000 1.136 557 W HN 0.046 nan 8.180 nan 0.000 0.526 558 E N -0.179 119.895 120.200 -0.211 0.000 2.338 558 E HA -0.115 4.233 4.350 -0.004 0.000 0.197 558 E C 1.934 178.350 176.600 -0.307 0.000 1.007 558 E CA 1.518 57.740 56.400 -0.297 0.000 0.849 558 E CB -0.455 29.178 29.700 -0.111 0.000 0.774 558 E HN 0.278 nan 8.360 nan 0.000 0.506 559 T N 0.406 114.804 114.554 -0.259 0.000 2.953 559 T HA 0.004 4.352 4.350 -0.004 0.000 0.247 559 T C 2.173 176.745 174.700 -0.215 0.000 1.029 559 T CA 0.448 62.431 62.100 -0.196 0.000 1.144 559 T CB -0.032 68.753 68.868 -0.137 0.000 0.870 559 T HN -0.059 nan 8.240 nan 0.000 0.446 560 V N 2.085 121.857 119.914 -0.236 0.000 2.332 560 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 560 V C 2.526 178.410 176.094 -0.351 0.000 1.055 560 V CA 1.696 63.907 62.300 -0.148 0.000 1.038 560 V CB -0.525 31.318 31.823 0.033 0.000 0.651 560 V HN 0.418 nan 8.190 nan 0.000 0.450 561 K N -0.157 119.712 120.400 -0.884 0.000 2.063 561 K HA -0.165 4.152 4.320 -0.004 0.000 0.208 561 K C 2.040 178.452 176.600 -0.314 0.000 1.048 561 K CA 1.734 57.474 56.287 -0.911 0.000 0.928 561 K CB -0.180 31.560 32.500 -1.266 0.000 0.713 561 K HN 0.464 nan 8.250 nan 0.000 0.442 562 I N 0.650 121.058 120.570 -0.270 0.000 2.202 562 I HA -0.269 3.899 4.170 -0.004 0.000 0.242 562 I C 2.349 178.424 176.117 -0.070 0.000 1.091 562 I CA 1.254 62.475 61.300 -0.132 0.000 1.368 562 I CB -0.489 37.435 38.000 -0.126 0.000 1.058 562 I HN 0.278 nan 8.210 nan 0.000 0.410 563 Q N -0.127 119.635 119.800 -0.063 0.000 2.124 563 Q HA -0.261 4.076 4.340 -0.004 0.000 0.202 563 Q C 2.068 178.051 176.000 -0.028 0.000 0.977 563 Q CA 1.978 57.759 55.803 -0.037 0.000 0.850 563 Q CB -0.306 28.431 28.738 -0.002 0.000 0.901 563 Q HN 0.603 nan 8.270 nan 0.000 0.429 564 W N 0.844 122.031 121.300 -0.187 0.000 2.374 564 W HA -0.158 4.499 4.660 -0.005 0.000 0.288 564 W C 2.062 178.473 176.519 -0.179 0.000 1.218 564 W CA 1.547 58.771 57.345 -0.202 0.000 1.245 564 W CB 0.117 29.453 29.460 -0.206 0.000 1.126 564 W HN -0.042 nan 8.180 nan 0.000 0.545 565 S N -0.621 115.148 115.700 0.114 0.000 2.377 565 S HA -0.206 4.262 4.470 -0.004 0.000 0.223 565 S C 1.696 176.222 174.600 -0.123 0.000 1.030 565 S CA 1.480 59.685 58.200 0.008 0.000 0.970 565 S CB -0.275 62.970 63.200 0.075 0.000 0.830 565 S HN 0.486 nan 8.310 nan 0.000 0.473 566 Q N 0.119 119.855 119.800 -0.106 0.000 2.390 566 Q HA 0.183 4.521 4.340 -0.004 0.000 0.216 566 Q C -0.114 175.809 176.000 -0.128 0.000 0.916 566 Q CA 0.425 56.167 55.803 -0.101 0.000 0.911 566 Q CB 0.477 29.173 28.738 -0.070 0.000 1.035 566 Q HN 0.306 nan 8.270 nan 0.000 0.541 567 N N 0.138 118.746 118.700 -0.154 0.000 2.666 567 N HA 0.158 4.896 4.740 -0.004 0.000 0.253 567 N C -2.405 172.954 175.510 -0.251 0.000 1.621 567 N CA -1.234 51.717 53.050 -0.165 0.000 0.785 567 N CB 1.329 39.754 38.487 -0.105 0.000 1.332 567 N HN 0.067 nan 8.380 nan 0.000 0.514 568 P HA -0.050 nan 4.420 nan 0.000 0.217 568 P C 0.515 177.210 177.300 -1.009 0.000 1.150 568 P CA 0.809 63.473 63.100 -0.726 0.000 0.832 568 P CB 0.127 31.323 31.700 -0.839 0.000 0.787 572 Y N 1.150 121.566 120.300 0.194 0.000 2.274 572 Y HA 0.025 4.574 4.550 -0.003 0.000 0.290 572 Y C 2.121 178.137 175.900 0.193 0.000 1.145 572 Y CA 1.421 59.615 58.100 0.157 0.000 1.203 572 Y CB -1.043 37.478 38.460 0.102 0.000 0.984 572 Y HN 0.331 nan 8.280 nan 0.000 0.533 573 N N 0.696 119.571 118.700 0.292 0.000 2.383 573 N HA -0.023 4.714 4.740 -0.004 0.000 0.192 573 N C 0.381 175.982 175.510 0.151 0.000 1.141 573 N CA 0.199 53.365 53.050 0.194 0.000 0.851 573 N CB 0.202 38.763 38.487 0.123 0.000 0.976 573 N HN 0.404 nan 8.380 nan 0.000 0.465 577 F N 2.391 122.187 119.950 -0.256 0.000 2.797 577 F HA 0.401 4.926 4.527 -0.003 0.000 0.302 577 F C 1.680 177.441 175.800 -0.064 0.000 1.130 577 F CA 0.723 58.623 58.000 -0.166 0.000 1.387 577 F CB 0.016 38.933 39.000 -0.139 0.000 1.107 577 F HN 0.103 nan 8.300 nan 0.000 0.577 578 E N 0.801 121.027 120.200 0.044 0.000 2.058 578 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 578 E C -0.506 176.120 176.600 0.044 0.000 0.997 578 E CA 1.418 57.845 56.400 0.044 0.000 0.801 578 E CB -1.246 28.454 29.700 -0.001 0.000 0.746 578 E HN 0.300 nan 8.360 nan 0.000 0.450 579 P HA -0.176 nan 4.420 nan 0.000 0.215 579 P C 1.132 178.456 177.300 0.040 0.000 1.153 579 P CA 0.994 64.101 63.100 0.012 0.000 0.853 579 P CB -0.092 31.601 31.700 -0.012 0.000 0.788 580 F N 0.593 120.504 119.950 -0.065 0.000 2.095 580 F HA -0.268 4.257 4.527 -0.005 0.000 0.298 580 F C 2.330 178.066 175.800 -0.107 0.000 1.104 580 F CA 1.632 59.567 58.000 -0.107 0.000 1.232 580 F CB -0.597 38.313 39.000 -0.150 0.000 0.987 580 F HN -0.121 nan 8.300 nan 0.000 0.475 581 Q N -0.348 119.588 119.800 0.227 0.000 2.096 581 Q HA -0.246 4.091 4.340 -0.004 0.000 0.208 581 Q C 2.264 178.284 176.000 0.034 0.000 0.993 581 Q CA 2.160 58.044 55.803 0.136 0.000 0.862 581 Q CB -0.495 28.307 28.738 0.107 0.000 0.915 581 Q HN 0.335 nan 8.270 nan 0.000 0.416 582 S N 0.602 116.303 115.700 0.003 0.000 2.474 582 S HA -0.038 4.429 4.470 -0.004 0.000 0.235 582 S C 1.748 176.308 174.600 -0.067 0.000 0.997 582 S CA 0.657 58.841 58.200 -0.027 0.000 0.949 582 S CB -0.044 63.142 63.200 -0.022 0.000 0.766 582 S HN 0.290 nan 8.310 nan 0.000 0.517 583 L N 1.023 122.164 121.223 -0.137 0.000 2.313 583 L HA 0.092 4.430 4.340 -0.004 0.000 0.214 583 L C 0.255 177.042 176.870 -0.139 0.000 1.119 583 L CA 0.219 54.947 54.840 -0.187 0.000 0.809 583 L CB -0.276 41.555 42.059 -0.380 0.000 0.933 583 L HN 0.105 nan 8.230 nan 0.000 0.449 584 V N 0.983 120.843 119.914 -0.090 0.000 2.530 584 V HA 0.178 4.296 4.120 -0.004 0.000 0.282 584 V C -2.050 174.031 176.094 -0.022 0.000 1.048 584 V CA -1.634 60.682 62.300 0.025 0.000 0.997 584 V CB 0.617 32.536 31.823 0.159 0.000 0.987 584 V HN -0.022 nan 8.190 nan 0.000 0.477 585 P HA -0.002 nan 4.420 nan 0.000 0.262 585 P C 0.776 178.016 177.300 -0.099 0.000 1.182 585 P CA 0.153 63.207 63.100 -0.077 0.000 0.761 585 P CB 0.485 32.127 31.700 -0.096 0.000 0.795 586 K N 3.906 124.266 120.400 -0.067 0.000 2.113 586 K HA -0.221 4.096 4.320 -0.004 0.000 0.208 586 K C 1.601 178.156 176.600 -0.074 0.000 1.047 586 K CA 1.778 58.031 56.287 -0.056 0.000 0.928 586 K CB -0.398 32.080 32.500 -0.036 0.000 0.716 586 K HN 0.476 nan 8.250 nan 0.000 0.446 587 A N 1.146 123.914 122.820 -0.087 0.000 2.119 587 A HA -0.030 4.288 4.320 -0.004 0.000 0.217 587 A C 1.806 179.312 177.584 -0.131 0.000 1.153 587 A CA 1.236 53.221 52.037 -0.086 0.000 0.692 587 A CB -0.433 18.525 19.000 -0.070 0.000 0.799 587 A HN 0.599 nan 8.150 nan 0.000 0.458 588 I N -6.343 114.090 120.570 -0.229 0.000 4.338 588 I HA 0.250 4.417 4.170 -0.004 0.000 0.329 588 I C 1.597 177.428 176.117 -0.477 0.000 1.378 588 I CA -0.210 60.854 61.300 -0.393 0.000 1.170 588 I CB 0.022 37.637 38.000 -0.642 0.000 1.206 588 I HN -0.011 nan 8.210 nan 0.000 0.432 589 R N 2.165 122.505 120.500 -0.267 0.000 2.112 589 R HA -0.140 4.197 4.340 -0.004 0.000 0.242 589 R C 2.323 178.620 176.300 -0.006 0.000 1.137 589 R CA 2.404 58.451 56.100 -0.089 0.000 0.944 589 R CB -0.733 29.559 30.300 -0.013 0.000 0.857 589 R HN 0.601 nan 8.270 nan 0.000 0.435 590 G N 0.363 109.154 108.800 -0.015 0.000 2.402 590 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.216 590 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.216 590 G C 1.228 176.171 174.900 0.072 0.000 1.162 590 G CA 0.481 45.601 45.100 0.034 0.000 0.777 590 G HN 0.273 nan 8.290 nan 0.000 0.539 591 Q N -0.404 119.429 119.800 0.055 0.000 2.084 591 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 591 Q C 2.339 178.516 176.000 0.294 0.000 0.978 591 Q CA 1.266 57.173 55.803 0.174 0.000 0.844 591 Q CB -0.415 28.435 28.738 0.186 0.000 0.898 591 Q HN 0.545 nan 8.270 nan 0.000 0.426 592 Y N -0.040 120.212 120.300 -0.080 0.000 2.181 592 Y HA -0.168 4.378 4.550 -0.006 0.000 0.288 592 Y C 2.677 178.607 175.900 0.050 0.000 1.146 592 Y CA 1.080 59.090 58.100 -0.149 0.000 1.164 592 Y CB -1.089 37.264 38.460 -0.179 0.000 0.982 592 Y HN 0.159 nan 8.280 nan 0.000 0.515 593 S N -0.196 115.632 115.700 0.213 0.000 2.368 593 S HA -0.112 4.356 4.470 -0.004 0.000 0.224 593 S C 2.457 177.084 174.600 0.045 0.000 1.029 593 S CA 1.276 59.525 58.200 0.082 0.000 0.988 593 S CB -0.824 62.409 63.200 0.055 0.000 0.838 593 S HN 0.530 nan 8.310 nan 0.000 0.462 594 G N 0.451 109.319 108.800 0.114 0.000 2.440 594 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.218 594 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.218 594 G C 1.276 176.248 174.900 0.120 0.000 1.154 594 G CA 0.994 46.156 45.100 0.104 0.000 0.767 594 G HN 0.590 nan 8.290 nan 0.000 0.552 595 F N 1.213 121.213 119.950 0.084 0.000 2.102 595 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 595 F C 2.613 178.364 175.800 -0.081 0.000 1.105 595 F CA 1.602 59.644 58.000 0.069 0.000 1.239 595 F CB -0.312 38.857 39.000 0.282 0.000 0.991 595 F HN 0.008 nan 8.300 nan 0.000 0.474 596 V N 1.005 120.762 119.914 -0.262 0.000 2.379 596 V HA -0.204 3.914 4.120 -0.004 0.000 0.245 596 V C 2.501 178.207 176.094 -0.647 0.000 1.044 596 V CA 1.969 63.890 62.300 -0.632 0.000 1.036 596 V CB -0.636 30.861 31.823 -0.542 0.000 0.664 596 V HN 0.263 nan 8.190 nan 0.000 0.453 597 R N -0.257 120.016 120.500 -0.380 0.000 2.096 597 R HA -0.128 4.209 4.340 -0.004 0.000 0.235 597 R C 2.383 178.639 176.300 -0.074 0.000 1.127 597 R CA 1.877 57.847 56.100 -0.216 0.000 0.968 597 R CB -0.669 29.546 30.300 -0.142 0.000 0.861 597 R HN 0.479 nan 8.270 nan 0.000 0.440 598 T N 1.933 116.412 114.554 -0.124 0.000 2.737 598 T HA -0.110 4.238 4.350 -0.004 0.000 0.265 598 T C 1.833 176.462 174.700 -0.117 0.000 1.038 598 T CA 0.963 63.011 62.100 -0.087 0.000 1.144 598 T CB -0.167 68.657 68.868 -0.073 0.000 0.866 598 T HN 0.185 nan 8.240 nan 0.000 0.434 599 L N 0.056 121.104 121.223 -0.292 0.000 2.012 599 L HA -0.104 4.234 4.340 -0.004 0.000 0.210 599 L C 2.189 179.088 176.870 0.048 0.000 1.073 599 L CA 1.649 56.332 54.840 -0.263 0.000 0.748 599 L CB -0.406 41.298 42.059 -0.592 0.000 0.891 599 L HN 0.123 nan 8.230 nan 0.000 0.431 600 F N 0.380 120.316 119.950 -0.023 0.000 2.126 600 F HA -0.278 4.247 4.527 -0.003 0.000 0.299 600 F C 2.749 178.558 175.800 0.016 0.000 1.096 600 F CA 1.715 59.799 58.000 0.140 0.000 1.255 600 F CB -1.106 38.023 39.000 0.215 0.000 0.997 600 F HN 0.324 nan 8.300 nan 0.000 0.479 601 Q N 0.046 119.939 119.800 0.156 0.000 2.050 601 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 601 Q C 0.959 176.980 176.000 0.034 0.000 0.980 601 Q CA 1.021 56.845 55.803 0.034 0.000 0.840 601 Q CB 0.038 28.789 28.738 0.022 0.000 0.898 601 Q HN 0.454 nan 8.270 nan 0.000 0.424 605 D N 0.600 121.016 120.400 0.026 0.000 2.144 605 D HA -0.053 4.585 4.640 -0.004 0.000 0.199 605 D C 1.610 177.930 176.300 0.033 0.000 0.984 605 D CA 1.479 55.488 54.000 0.015 0.000 0.834 605 D CB 0.354 41.160 40.800 0.009 0.000 0.955 605 D HN 0.126 nan 8.370 nan 0.000 0.465 606 V N -0.261 119.684 119.914 0.052 0.000 2.922 606 V HA 0.075 4.192 4.120 -0.004 0.000 0.242 606 V C 1.907 178.037 176.094 0.060 0.000 1.094 606 V CA 0.627 62.956 62.300 0.049 0.000 1.106 606 V CB 0.426 32.278 31.823 0.048 0.000 0.799 606 V HN 0.125 nan 8.190 nan 0.000 0.474 607 L N -0.857 120.418 121.223 0.087 0.000 2.817 607 L HA 0.540 4.877 4.340 -0.004 0.000 0.248 607 L C 1.408 178.348 176.870 0.116 0.000 1.133 607 L CA 0.558 55.453 54.840 0.093 0.000 0.935 607 L CB 0.111 42.229 42.059 0.098 0.000 1.266 607 L HN 0.444 nan 8.230 nan 0.000 0.535 608 G N 1.478 110.365 108.800 0.145 0.000 2.566 608 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.280 608 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.280 608 G C 0.350 175.436 174.900 0.309 0.000 1.225 608 G CA 0.212 45.426 45.100 0.190 0.000 0.966 608 G HN 0.331 nan 8.290 nan 0.000 0.560 609 T N -1.051 113.647 114.554 0.240 0.000 2.933 609 T HA 0.592 4.940 4.350 -0.004 0.000 0.263 609 T C 0.831 175.535 174.700 0.007 0.000 0.925 609 T CA 0.774 62.918 62.100 0.074 0.000 1.156 609 T CB -1.089 67.800 68.868 0.036 0.000 0.916 609 T HN 1.991 nan 8.240 nan 0.000 0.601 610 F N 1.138 121.076 119.950 -0.020 0.000 2.139 610 F HA 0.456 4.981 4.527 -0.004 0.000 0.273 610 F C 0.997 176.751 175.800 -0.076 0.000 1.058 610 F CA -1.589 56.403 58.000 -0.012 0.000 1.149 610 F CB -0.495 38.525 39.000 0.034 0.000 1.739 610 F HN 0.641 nan 8.300 nan 0.000 0.536 611 D N 0.846 121.207 120.400 -0.065 0.000 2.793 611 D HA 0.021 4.659 4.640 -0.004 0.000 0.230 611 D C 1.697 177.882 176.300 -0.192 0.000 1.139 611 D CA 0.934 54.869 54.000 -0.108 0.000 0.838 611 D CB 0.491 41.239 40.800 -0.087 0.000 1.149 611 D HN 0.510 nan 8.370 nan 0.000 0.526 612 T N 2.827 117.233 114.554 -0.247 0.000 2.685 612 T HA -0.193 4.154 4.350 -0.004 0.000 0.268 612 T C 1.799 176.195 174.700 -0.507 0.000 1.034 612 T CA 2.046 63.866 62.100 -0.467 0.000 1.149 612 T CB -0.206 68.279 68.868 -0.639 0.000 0.860 612 T HN 0.514 nan 8.240 nan 0.000 0.449 613 T N 1.351 115.651 114.554 -0.423 0.000 2.746 613 T HA -0.151 4.196 4.350 -0.004 0.000 0.267 613 T C 2.077 176.677 174.700 -0.167 0.000 1.039 613 T CA 1.463 63.353 62.100 -0.349 0.000 1.142 613 T CB -0.292 68.317 68.868 -0.432 0.000 0.866 613 T HN 0.307 nan 8.240 nan 0.000 0.444 614 Q N 0.717 120.428 119.800 -0.148 0.000 2.079 614 Q HA 0.055 4.393 4.340 -0.004 0.000 0.200 614 Q C 2.113 178.115 176.000 0.002 0.000 0.974 614 Q CA 1.311 57.066 55.803 -0.079 0.000 0.840 614 Q CB -0.509 28.215 28.738 -0.023 0.000 0.898 614 Q HN 0.566 nan 8.270 nan 0.000 0.430 615 I N -0.093 120.428 120.570 -0.082 0.000 2.163 615 I HA -0.296 3.871 4.170 -0.004 0.000 0.243 615 I C 2.086 178.250 176.117 0.077 0.000 1.085 615 I CA 1.169 62.405 61.300 -0.107 0.000 1.347 615 I CB -0.339 37.334 38.000 -0.545 0.000 1.044 615 I HN 0.257 nan 8.210 nan 0.000 0.408 616 I N 0.621 121.177 120.570 -0.024 0.000 2.179 616 I HA -0.336 3.832 4.170 -0.004 0.000 0.242 616 I C 2.693 178.997 176.117 0.311 0.000 1.088 616 I CA 1.465 62.851 61.300 0.144 0.000 1.357 616 I CB -0.473 37.529 38.000 0.003 0.000 1.051 616 I HN 0.237 nan 8.210 nan 0.000 0.409 617 K N 1.416 121.867 120.400 0.085 0.000 2.009 617 K HA -0.193 4.125 4.320 -0.004 0.000 0.210 617 K C 2.055 178.740 176.600 0.142 0.000 1.049 617 K CA 1.677 57.833 56.287 -0.218 0.000 0.929 617 K CB -0.090 31.891 32.500 -0.865 0.000 0.714 617 K HN 0.300 nan 8.250 nan 0.000 0.440 618 L N 0.845 122.156 121.223 0.147 0.000 2.375 618 L HA -0.044 4.293 4.340 -0.004 0.000 0.215 618 L C 2.292 179.275 176.870 0.188 0.000 1.108 618 L CA -0.230 54.705 54.840 0.159 0.000 0.830 618 L CB -0.237 41.770 42.059 -0.086 0.000 0.959 618 L HN 0.196 nan 8.230 nan 0.000 0.457 619 L N 1.821 123.227 121.223 0.305 0.000 2.021 619 L HA -0.143 4.194 4.340 -0.004 0.000 0.215 619 L C -0.526 176.143 176.870 -0.335 0.000 1.074 619 L CA 2.356 57.323 54.840 0.212 0.000 0.760 619 L CB -1.488 40.709 42.059 0.230 0.000 0.889 619 L HN 0.110 nan 8.230 nan 0.000 0.433 620 P HA -0.141 nan 4.420 nan 0.000 0.220 620 P C 1.458 178.284 177.300 -0.791 0.000 1.148 620 P CA 1.435 63.818 63.100 -1.195 0.000 0.803 620 P CB -0.225 30.209 31.700 -2.109 0.000 0.782 621 F N -0.161 119.550 119.950 -0.398 0.000 2.604 621 F HA 0.043 4.569 4.527 -0.002 0.000 0.298 621 F C 2.251 177.946 175.800 -0.176 0.000 1.131 621 F CA 0.728 58.654 58.000 -0.125 0.000 1.457 621 F CB -1.030 37.922 39.000 -0.078 0.000 1.095 621 F HN -0.080 nan 8.300 nan 0.000 0.574 622 A N -0.288 122.435 122.820 -0.162 0.000 2.238 622 A HA 0.301 4.618 4.320 -0.004 0.000 0.208 622 A C 2.261 179.731 177.584 -0.190 0.000 1.177 622 A CA 0.889 52.736 52.037 -0.317 0.000 0.804 622 A CB -0.788 17.764 19.000 -0.748 0.000 0.823 622 A HN 0.246 nan 8.150 nan 0.000 0.482 623 A N 0.155 122.907 122.820 -0.112 0.000 1.968 623 A HA 0.457 4.774 4.320 -0.004 0.000 0.217 623 A C 1.569 179.195 177.584 0.071 0.000 1.169 623 A CA 0.918 52.966 52.037 0.019 0.000 0.638 623 A CB -0.738 18.288 19.000 0.043 0.000 0.812 623 A HN 0.940 nan 8.150 nan 0.000 0.446 624 A N 0.386 123.242 122.820 0.061 0.000 2.425 624 A HA 0.500 4.818 4.320 -0.004 0.000 0.242 624 A C -2.440 175.181 177.584 0.062 0.000 1.077 624 A CA -1.230 50.847 52.037 0.068 0.000 0.781 624 A CB -0.490 18.554 19.000 0.073 0.000 1.020 624 A HN 0.213 nan 8.150 nan 0.000 0.494 625 P HA 0.136 nan 4.420 nan 0.000 0.263 625 P C -2.407 174.924 177.300 0.052 0.000 1.195 625 P CA -0.479 62.654 63.100 0.056 0.000 0.762 625 P CB -0.024 31.704 31.700 0.046 0.000 0.799 626 P HA 0.173 nan 4.420 nan 0.000 0.275 626 P C -0.739 176.595 177.300 0.056 0.000 1.227 626 P CA -0.038 63.095 63.100 0.054 0.000 0.781 626 P CB 0.989 32.718 31.700 0.048 0.000 0.906 627 K N 2.435 122.875 120.400 0.067 0.000 2.483 627 K HA 0.264 4.581 4.320 -0.004 0.000 0.256 627 K C 0.002 176.653 176.600 0.085 0.000 0.961 627 K CA -0.745 55.580 56.287 0.064 0.000 0.873 627 K CB 1.465 33.998 32.500 0.056 0.000 1.107 627 K HN 0.361 nan 8.250 nan 0.000 0.432 628 Q N 1.565 121.407 119.800 0.070 0.000 2.327 628 Q HA 0.254 4.592 4.340 -0.004 0.000 0.254 628 Q C 0.135 176.179 176.000 0.074 0.000 0.952 628 Q CA -0.029 55.820 55.803 0.076 0.000 0.884 628 Q CB 1.660 30.430 28.738 0.053 0.000 1.224 628 Q HN 0.810 nan 8.270 nan 0.000 0.422 629 S N 1.432 117.183 115.700 0.085 0.000 2.625 629 S HA 0.703 5.170 4.470 -0.004 0.000 0.271 629 S C -0.532 174.087 174.600 0.031 0.000 1.161 629 S CA -1.017 57.216 58.200 0.055 0.000 0.820 629 S CB 2.093 65.332 63.200 0.065 0.000 1.137 629 S HN 0.506 nan 8.310 nan 0.000 0.470 633 F N 1.207 120.645 119.950 -0.854 0.000 2.427 633 F HA 0.213 4.738 4.527 -0.003 0.000 0.352 633 F C 1.810 177.304 175.800 -0.511 0.000 1.100 633 F CA -0.023 57.547 58.000 -0.717 0.000 1.191 633 F CB 1.131 39.535 39.000 -0.993 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.533 634 S N -0.257 115.371 115.700 -0.121 0.000 2.503 634 S HA 0.181 4.649 4.470 -0.004 0.000 0.217 634 S C 0.351 174.891 174.600 -0.101 0.000 0.999 634 S CA 0.360 58.509 58.200 -0.084 0.000 0.914 634 S CB -0.286 62.882 63.200 -0.053 0.000 0.782 634 S HN 0.598 nan 8.310 nan 0.000 0.520 635 S N 0.271 115.883 115.700 -0.146 0.000 2.579 635 S HA 0.753 5.221 4.470 -0.004 0.000 0.272 635 S C -1.420 172.943 174.600 -0.395 0.000 1.141 635 S CA -1.069 57.010 58.200 -0.201 0.000 0.843 635 S CB 1.233 64.373 63.200 -0.100 0.000 1.122 635 S HN 0.272 nan 8.310 nan 0.000 0.468 636 L N 1.489 122.408 121.223 -0.507 0.000 2.409 636 L HA 0.606 4.944 4.340 -0.004 0.000 0.272 636 L C -0.130 176.608 176.870 -0.220 0.000 0.980 636 L CA -0.568 53.747 54.840 -0.876 0.000 0.826 636 L CB 2.256 43.277 42.059 -1.729 0.000 1.268 636 L HN 0.838 nan 8.230 nan 0.000 0.407 637 T N 2.654 117.288 114.554 0.133 0.000 2.907 637 T HA 0.680 5.028 4.350 -0.004 0.000 0.284 637 T C -0.507 174.391 174.700 0.331 0.000 1.004 637 T CA -0.432 61.801 62.100 0.222 0.000 1.063 637 T CB 1.150 70.112 68.868 0.157 0.000 0.992 637 T HN 0.402 nan 8.240 nan 0.000 0.483 638 V N 2.754 122.786 119.914 0.197 0.000 2.823 638 V HA 0.642 4.760 4.120 -0.004 0.000 0.312 638 V C -0.297 175.805 176.094 0.013 0.000 1.072 638 V CA -1.319 61.018 62.300 0.061 0.000 0.937 638 V CB 2.021 33.798 31.823 -0.077 0.000 1.013 638 V HN 0.767 nan 8.190 nan 0.000 0.430 639 N N 2.883 121.563 118.700 -0.034 0.000 2.508 639 N HA 0.478 5.216 4.740 -0.004 0.000 0.253 639 N C -0.278 175.209 175.510 -0.039 0.000 1.145 639 N CA 0.175 53.207 53.050 -0.029 0.000 0.973 639 N CB 1.002 39.468 38.487 -0.036 0.000 1.305 639 N HN 0.945 nan 8.380 nan 0.000 0.506 640 V N -1.737 118.167 119.914 -0.016 0.000 3.160 640 V HA 1.052 5.169 4.120 -0.004 0.000 0.310 640 V C 0.076 176.173 176.094 0.005 0.000 1.181 640 V CA -0.970 61.325 62.300 -0.009 0.000 1.047 640 V CB 1.518 33.341 31.823 -0.000 0.000 1.068 640 V HN 0.622 nan 8.190 nan 0.000 0.441 647 I N 4.113 124.728 120.570 0.075 0.000 2.297 647 I HA 0.244 4.412 4.170 -0.004 0.000 0.291 647 I C 0.141 176.224 176.117 -0.055 0.000 1.033 647 I CA -0.595 60.747 61.300 0.070 0.000 1.253 647 I CB 0.941 39.047 38.000 0.176 0.000 1.396 647 I HN 0.349 nan 8.210 nan 0.000 0.476 648 L N 6.539 127.746 121.223 -0.027 0.000 2.416 648 L HA 0.083 4.421 4.340 -0.004 0.000 0.272 648 L C 1.364 178.177 176.870 -0.096 0.000 1.161 648 L CA -0.086 54.721 54.840 -0.054 0.000 0.845 648 L CB 1.380 43.433 42.059 -0.010 0.000 1.119 648 L HN 0.497 nan 8.230 nan 0.000 0.464 649 V N 2.507 122.361 119.914 -0.100 0.000 2.295 649 V HA -0.169 3.949 4.120 -0.004 0.000 0.246 649 V C 1.289 177.351 176.094 -0.054 0.000 1.049 649 V CA 1.528 63.779 62.300 -0.083 0.000 1.024 649 V CB -0.492 31.328 31.823 -0.004 0.000 0.648 649 V HN 0.700 nan 8.190 nan 0.000 0.447 650 R N -0.493 119.994 120.500 -0.023 0.000 2.294 650 R HA 0.505 4.843 4.340 -0.004 0.000 0.319 650 R C 0.279 176.584 176.300 0.009 0.000 0.984 650 R CA 0.701 56.798 56.100 -0.004 0.000 0.861 650 R CB 0.878 31.184 30.300 0.010 0.000 1.104 650 R HN 0.490 nan 8.270 nan 0.000 0.451 651 G N 2.821 111.638 108.800 0.028 0.000 2.725 651 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.220 651 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.220 651 G C -0.979 173.982 174.900 0.102 0.000 1.357 651 G CA -0.720 44.419 45.100 0.066 0.000 0.866 651 G HN 0.631 nan 8.290 nan 0.000 0.548 652 N N 0.030 118.802 118.700 0.120 0.000 2.434 652 N HA 0.776 5.514 4.740 -0.004 0.000 0.266 652 N C 0.481 176.060 175.510 0.115 0.000 1.223 652 N CA 0.405 53.551 53.050 0.159 0.000 0.972 652 N CB 1.487 40.045 38.487 0.118 0.000 1.207 652 N HN 1.437 nan 8.380 nan 0.000 0.525 653 S N -1.679 114.100 115.700 0.132 0.000 2.615 653 S HA 0.478 4.946 4.470 -0.004 0.000 0.269 653 S C -2.442 172.211 174.600 0.088 0.000 1.161 653 S CA -0.969 57.290 58.200 0.097 0.000 0.817 653 S CB 1.803 65.065 63.200 0.103 0.000 1.131 653 S HN 0.112 nan 8.310 nan 0.000 0.467 654 P HA -0.096 nan 4.420 nan 0.000 0.217 654 P C 1.456 178.800 177.300 0.073 0.000 1.151 654 P CA 1.024 64.157 63.100 0.056 0.000 0.849 654 P CB -0.059 31.669 31.700 0.047 0.000 0.787 655 V N -2.187 117.795 119.914 0.113 0.000 2.346 655 V HA -0.074 4.044 4.120 -0.004 0.000 0.244 655 V C 1.130 177.328 176.094 0.172 0.000 1.037 655 V CA 1.113 63.504 62.300 0.151 0.000 1.029 655 V CB -0.635 31.307 31.823 0.198 0.000 0.663 655 V HN -0.003 nan 8.190 nan 0.000 0.454 656 F N 1.788 121.750 119.950 0.019 0.000 2.445 656 F HA 0.579 5.104 4.527 -0.003 0.000 0.348 656 F C -0.351 175.436 175.800 -0.022 0.000 1.125 656 F CA -0.677 57.297 58.000 -0.044 0.000 0.983 656 F CB 0.826 39.785 39.000 -0.069 0.000 1.198 656 F HN -0.014 nan 8.300 nan 0.000 0.436 657 N N 6.041 124.584 118.700 -0.263 0.000 2.577 657 N HA 0.104 4.841 4.740 -0.004 0.000 0.275 657 N C -2.054 173.327 175.510 -0.214 0.000 1.091 657 N CA -0.306 52.672 53.050 -0.121 0.000 0.843 657 N CB 0.790 39.235 38.487 -0.070 0.000 1.295 657 N HN 0.614 nan 8.380 nan 0.000 0.530 658 Y N 3.313 123.473 120.300 -0.233 0.000 2.327 658 Y HA 0.381 4.929 4.550 -0.004 0.000 0.336 658 Y C -0.203 175.638 175.900 -0.099 0.000 1.035 658 Y CA -0.624 57.358 58.100 -0.197 0.000 1.165 658 Y CB 0.555 38.963 38.460 -0.088 0.000 1.181 658 Y HN 0.429 nan 8.280 nan 0.000 0.494 659 N N 5.928 124.131 118.700 -0.828 0.000 2.392 659 N HA 0.129 4.866 4.740 -0.004 0.000 0.283 659 N C 0.242 175.193 175.510 -0.932 0.000 1.003 659 N CA -0.407 52.238 53.050 -0.675 0.000 0.892 659 N CB 1.219 39.490 38.487 -0.360 0.000 1.193 659 N HN 0.905 nan 8.380 nan 0.000 0.487 660 K N 1.479 121.535 120.400 -0.572 0.000 2.432 660 K HA 0.024 4.342 4.320 -0.004 0.000 0.196 660 K C 0.947 177.433 176.600 -0.190 0.000 1.038 660 K CA 0.891 56.982 56.287 -0.326 0.000 0.986 660 K CB 0.147 32.608 32.500 -0.066 0.000 0.782 660 K HN 0.307 nan 8.250 nan 0.000 0.485 661 T N 1.183 115.622 114.554 -0.191 0.000 2.852 661 T HA -0.093 4.255 4.350 -0.004 0.000 0.256 661 T C 2.016 176.649 174.700 -0.112 0.000 1.038 661 T CA 1.714 63.745 62.100 -0.116 0.000 1.141 661 T CB -0.114 68.697 68.868 -0.095 0.000 0.869 661 T HN 0.583 nan 8.240 nan 0.000 0.439 662 T N -0.161 114.301 114.554 -0.153 0.000 3.067 662 T HA 0.141 4.489 4.350 -0.004 0.000 0.257 662 T C 0.888 175.522 174.700 -0.110 0.000 1.105 662 T CA 0.287 62.317 62.100 -0.118 0.000 1.104 662 T CB -0.383 68.414 68.868 -0.117 0.000 0.925 662 T HN 0.415 nan 8.240 nan 0.000 0.498 663 K N 0.744 121.036 120.400 -0.180 0.000 3.088 663 K HA -0.172 4.145 4.320 -0.004 0.000 0.273 663 K C -0.256 176.366 176.600 0.037 0.000 1.111 663 K CA 0.524 56.777 56.287 -0.057 0.000 0.803 663 K CB -1.330 31.206 32.500 0.061 0.000 1.226 663 K HN 0.563 nan 8.250 nan 0.000 0.485 664 R N 0.428 120.870 120.500 -0.097 0.000 2.668 664 R HA 0.499 4.837 4.340 -0.004 0.000 0.279 664 R C -0.455 175.815 176.300 -0.050 0.000 0.976 664 R CA -1.156 54.923 56.100 -0.035 0.000 0.978 664 R CB 1.117 31.382 30.300 -0.058 0.000 1.133 664 R HN -0.007 nan 8.270 nan 0.000 0.484 665 L N 0.781 121.991 121.223 -0.023 0.000 2.295 665 L HA 0.389 4.726 4.340 -0.004 0.000 0.285 665 L C -0.767 175.996 176.870 -0.179 0.000 1.035 665 L CA 0.346 55.103 54.840 -0.138 0.000 0.806 665 L CB 1.982 43.908 42.059 -0.222 0.000 1.214 665 L HN 0.538 nan 8.230 nan 0.000 0.426 666 T N 6.339 120.751 114.554 -0.236 0.000 2.792 666 T HA 0.600 4.948 4.350 -0.004 0.000 0.280 666 T C -0.552 174.032 174.700 -0.193 0.000 0.990 666 T CA -0.271 61.733 62.100 -0.161 0.000 0.960 666 T CB 0.942 69.740 68.868 -0.117 0.000 0.939 666 T HN 0.299 nan 8.240 nan 0.000 0.439 667 I N 4.406 124.921 120.570 -0.092 0.000 2.418 667 I HA 0.336 4.503 4.170 -0.004 0.000 0.287 667 I C 0.637 176.778 176.117 0.040 0.000 1.008 667 I CA -0.891 60.399 61.300 -0.017 0.000 1.104 667 I CB 1.144 39.203 38.000 0.098 0.000 1.264 667 I HN 0.796 nan 8.210 nan 0.000 0.438 668 L N 6.615 127.869 121.223 0.051 0.000 3.737 668 L HA -0.303 4.035 4.340 -0.004 0.000 0.418 668 L C 1.226 178.113 176.870 0.029 0.000 1.216 668 L CA 0.781 55.652 54.840 0.051 0.000 0.915 668 L CB -1.772 40.328 42.059 0.069 0.000 1.834 668 L HN 1.089 nan 8.230 nan 0.000 0.943 669 G N -1.631 107.175 108.800 0.009 0.000 2.168 669 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.263 669 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.263 669 G C 0.284 175.184 174.900 -0.000 0.000 0.977 669 G CA 0.772 45.872 45.100 -0.000 0.000 0.659 669 G HN 0.307 nan 8.290 nan 0.000 0.533 670 K N 0.394 120.797 120.400 0.005 0.000 2.259 670 K HA 0.485 4.803 4.320 -0.004 0.000 0.249 670 K C -0.655 175.946 176.600 0.001 0.000 0.942 670 K CA -0.992 55.302 56.287 0.011 0.000 0.816 670 K CB 1.731 34.251 32.500 0.033 0.000 1.155 670 K HN 0.184 nan 8.250 nan 0.000 0.428 671 D N 0.611 121.013 120.400 0.002 0.000 2.390 671 D HA 0.224 4.862 4.640 -0.004 0.000 0.249 671 D C 0.347 176.658 176.300 0.019 0.000 1.144 671 D CA 0.019 54.016 54.000 -0.005 0.000 0.880 671 D CB 1.043 41.840 40.800 -0.004 0.000 1.182 671 D HN 0.527 nan 8.370 nan 0.000 0.451 672 A N 2.911 125.737 122.820 0.010 0.000 2.288 672 A HA 0.630 4.947 4.320 -0.004 0.000 0.216 672 A C 1.049 178.661 177.584 0.046 0.000 1.199 672 A CA 0.691 52.761 52.037 0.054 0.000 0.891 672 A CB -0.270 18.774 19.000 0.073 0.000 0.923 672 A HN 0.971 nan 8.150 nan 0.000 0.500 673 G N -1.734 107.075 108.800 0.015 0.000 2.353 673 G HA2 0.176 4.134 3.960 -0.004 0.000 0.615 673 G HA3 0.176 4.134 3.960 -0.004 0.000 0.615 673 G C -0.527 174.376 174.900 0.005 0.000 1.280 673 G CA -0.406 44.703 45.100 0.014 0.000 1.000 673 G HN 0.467 nan 8.290 nan 0.000 0.516 674 T N 1.369 115.927 114.554 0.007 0.000 2.806 674 T HA 0.597 4.945 4.350 -0.004 0.000 0.290 674 T C 0.655 175.350 174.700 -0.009 0.000 0.966 674 T CA -0.231 61.875 62.100 0.010 0.000 1.060 674 T CB 0.846 69.719 68.868 0.009 0.000 0.927 674 T HN 0.542 nan 8.240 nan 0.000 0.485 675 L N 3.611 124.833 121.223 -0.002 0.000 2.325 675 L HA 0.500 4.837 4.340 -0.004 0.000 0.279 675 L C -0.055 176.756 176.870 -0.099 0.000 1.054 675 L CA -1.075 53.688 54.840 -0.129 0.000 0.804 675 L CB 1.064 42.985 42.059 -0.231 0.000 1.200 675 L HN 0.433 nan 8.230 nan 0.000 0.436 676 I N 2.481 122.947 120.570 -0.172 0.000 2.310 676 I HA 0.150 4.318 4.170 -0.004 0.000 0.287 676 I C 1.027 177.085 176.117 -0.098 0.000 1.073 676 I CA 0.017 61.281 61.300 -0.061 0.000 1.216 676 I CB 0.970 39.002 38.000 0.053 0.000 1.415 676 I HN 0.761 nan 8.210 nan 0.000 0.480 677 E N 2.481 122.637 120.200 -0.073 0.000 2.072 677 E HA -0.136 4.212 4.350 -0.004 0.000 0.190 677 E C 0.222 176.817 176.600 -0.008 0.000 0.982 677 E CA 0.972 57.330 56.400 -0.070 0.000 0.803 677 E CB 0.311 29.996 29.700 -0.024 0.000 0.755 677 E HN 0.480 nan 8.360 nan 0.000 0.453 678 D N -0.074 120.335 120.400 0.016 0.000 2.441 678 D HA 0.067 4.705 4.640 -0.004 0.000 0.231 678 D C -1.896 174.431 176.300 0.045 0.000 1.073 678 D CA -2.530 51.488 54.000 0.029 0.000 0.850 678 D CB 1.357 42.172 40.800 0.025 0.000 1.062 678 D HN -0.139 nan 8.370 nan 0.000 0.524 679 P HA -0.016 nan 4.420 nan 0.000 0.234 679 P C 0.199 177.523 177.300 0.041 0.000 1.167 679 P CA 0.413 63.552 63.100 0.065 0.000 0.763 679 P CB 0.654 32.395 31.700 0.069 0.000 0.835 680 D N 0.088 120.507 120.400 0.032 0.000 2.349 680 D HA -0.030 4.608 4.640 -0.004 0.000 0.215 680 D C 0.905 177.218 176.300 0.022 0.000 1.016 680 D CA 0.350 54.364 54.000 0.023 0.000 0.870 680 D CB -0.236 40.576 40.800 0.019 0.000 0.917 680 D HN 0.503 nan 8.370 nan 0.000 0.524 681 E N 0.573 120.788 120.200 0.025 0.000 2.344 681 E HA 0.126 4.474 4.350 -0.004 0.000 0.270 681 E C 0.501 177.113 176.600 0.020 0.000 1.021 681 E CA -0.021 56.392 56.400 0.022 0.000 0.887 681 E CB 1.168 30.882 29.700 0.023 0.000 0.997 681 E HN -0.102 nan 8.360 nan 0.000 0.429 682 S N 3.149 118.858 115.700 0.015 0.000 2.371 682 S HA -0.038 4.429 4.470 -0.004 0.000 0.221 682 S C 0.736 175.344 174.600 0.013 0.000 1.036 682 S CA 0.416 58.624 58.200 0.013 0.000 0.965 682 S CB -0.127 63.079 63.200 0.010 0.000 0.845 682 S HN 0.581 nan 8.310 nan 0.000 0.475 683 T N 3.641 118.202 114.554 0.012 0.000 2.767 683 T HA 0.562 4.909 4.350 -0.004 0.000 0.288 683 T C 0.204 174.911 174.700 0.012 0.000 0.963 683 T CA -0.507 61.599 62.100 0.010 0.000 1.019 683 T CB 1.316 70.187 68.868 0.006 0.000 0.923 683 T HN 0.507 nan 8.240 nan 0.000 0.468 684 S N 2.403 118.110 115.700 0.012 0.000 2.730 684 S HA 0.920 5.387 4.470 -0.004 0.000 0.284 684 S C 0.741 175.346 174.600 0.009 0.000 1.153 684 S CA -0.017 58.191 58.200 0.014 0.000 0.995 684 S CB 1.129 64.339 63.200 0.017 0.000 1.058 684 S HN 1.420 nan 8.310 nan 0.000 0.552 685 G N -0.304 108.501 108.800 0.009 0.000 2.527 685 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.227 685 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.227 685 G C -0.058 174.837 174.900 -0.008 0.000 1.291 685 G CA -0.406 44.694 45.100 -0.000 0.000 0.904 685 G HN 1.869 nan 8.290 nan 0.000 0.577 686 V N 1.836 121.739 119.914 -0.018 0.000 2.720 686 V HA 0.309 4.427 4.120 -0.004 0.000 0.307 686 V C 1.235 177.318 176.094 -0.019 0.000 1.071 686 V CA 1.286 63.570 62.300 -0.027 0.000 1.199 686 V CB 0.494 32.299 31.823 -0.029 0.000 0.900 686 V HN 0.739 nan 8.190 nan 0.000 0.494 687 E N 3.740 123.926 120.200 -0.024 0.000 2.428 687 E HA 0.194 4.542 4.350 -0.004 0.000 0.257 687 E C 0.505 177.096 176.600 -0.014 0.000 1.197 687 E CA 0.333 56.723 56.400 -0.016 0.000 0.974 687 E CB 0.427 30.115 29.700 -0.020 0.000 0.976 687 E HN 0.977 nan 8.360 nan 0.000 0.463 688 S N 0.321 116.015 115.700 -0.010 0.000 2.589 688 S HA 0.329 4.797 4.470 -0.004 0.000 0.265 688 S C 0.661 175.255 174.600 -0.011 0.000 1.342 688 S CA -0.278 57.917 58.200 -0.009 0.000 1.005 688 S CB 1.110 64.307 63.200 -0.006 0.000 0.909 688 S HN 0.918 nan 8.310 nan 0.000 0.555 689 A N -0.182 122.631 122.820 -0.010 0.000 2.872 689 A HA -0.120 4.198 4.320 -0.004 0.000 0.273 689 A C 0.834 178.409 177.584 -0.014 0.000 1.442 689 A CA 0.881 52.912 52.037 -0.011 0.000 0.801 689 A CB -2.546 16.448 19.000 -0.009 0.000 1.031 689 A HN 1.084 nan 8.150 nan 0.000 0.582 690 V N -1.278 118.626 119.914 -0.016 0.000 2.602 690 V HA 0.237 4.355 4.120 -0.004 0.000 0.235 690 V C 1.276 177.360 176.094 -0.017 0.000 1.087 690 V CA 1.068 63.356 62.300 -0.020 0.000 1.117 690 V CB -0.306 31.502 31.823 -0.025 0.000 0.820 690 V HN 0.786 nan 8.190 nan 0.000 0.490 691 L N 1.887 123.101 121.223 -0.015 0.000 2.433 691 L HA 0.202 4.539 4.340 -0.004 0.000 0.275 691 L C 1.603 178.467 176.870 -0.011 0.000 1.128 691 L CA 0.580 55.412 54.840 -0.013 0.000 0.875 691 L CB 0.244 42.295 42.059 -0.012 0.000 1.171 691 L HN 0.167 nan 8.230 nan 0.000 0.463 692 R N 3.755 124.249 120.500 -0.010 0.000 2.092 692 R HA 0.150 4.488 4.340 -0.004 0.000 0.231 692 R C 0.497 176.793 176.300 -0.007 0.000 1.119 692 R CA 0.989 57.084 56.100 -0.009 0.000 0.970 692 R CB 0.060 30.355 30.300 -0.008 0.000 0.864 692 R HN 0.867 nan 8.270 nan 0.000 0.440 693 G N 0.000 108.796 108.800 -0.007 0.000 5.446 693 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 693 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 693 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 693 G HN 0.000 nan 8.290 nan 0.000 0.925