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 3p30_1_A DATA FIRST_RESID 538 DATA SEQUENCE TVQVRKLLSG IVQQQSNLLR AIEAQQHLLK LTVWGIKQLQ ARVXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX WLQWDKEISN DATA SEQUENCE YTHIIYELIE ESQKQQEKNE QELLELDKWA N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 538 T C 0.000 174.679 174.700 -0.035 0.000 1.109 538 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 538 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 539 V N 2.364 122.244 119.914 -0.057 0.000 2.307 539 V HA -0.082 4.038 4.120 0.000 0.000 0.245 539 V C 3.285 179.349 176.094 -0.049 0.000 1.045 539 V CA 2.816 65.079 62.300 -0.062 0.000 1.024 539 V CB -1.220 30.547 31.823 -0.094 0.000 0.651 539 V HN 0.690 nan 8.190 nan 0.000 0.449 540 Q N -0.610 119.158 119.800 -0.053 0.000 2.230 540 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 540 Q C 2.255 178.255 176.000 -0.000 0.000 0.963 540 Q CA 1.809 57.599 55.803 -0.021 0.000 0.866 540 Q CB -0.909 27.826 28.738 -0.005 0.000 0.931 540 Q HN 0.577 nan 8.270 nan 0.000 0.452 541 V N 0.553 120.465 119.914 -0.004 0.000 2.379 541 V HA -0.181 3.939 4.120 0.000 0.000 0.245 541 V C 3.086 179.180 176.094 -0.000 0.000 1.044 541 V CA 2.052 64.354 62.300 0.003 0.000 1.036 541 V CB -1.182 30.643 31.823 0.002 0.000 0.664 541 V HN 0.774 nan 8.190 nan 0.000 0.453 542 R N 0.739 121.235 120.500 -0.007 0.000 2.105 542 R HA -0.188 4.152 4.340 0.000 0.000 0.239 542 R C 2.383 178.680 176.300 -0.005 0.000 1.135 542 R CA 2.422 58.517 56.100 -0.008 0.000 0.967 542 R CB -1.433 28.859 30.300 -0.013 0.000 0.861 542 R HN 0.648 nan 8.270 nan 0.000 0.442 543 K N 0.380 120.777 120.400 -0.005 0.000 2.155 543 K HA 0.254 4.574 4.320 0.000 0.000 0.203 543 K C 2.211 178.814 176.600 0.005 0.000 1.052 543 K CA 1.377 57.663 56.287 -0.001 0.000 0.948 543 K CB -0.614 31.886 32.500 -0.001 0.000 0.728 543 K HN 0.397 nan 8.250 nan 0.000 0.448 544 L N 0.254 121.482 121.223 0.008 0.000 2.044 544 L HA 0.124 4.464 4.340 0.000 0.000 0.205 544 L C 2.416 179.291 176.870 0.008 0.000 1.075 544 L CA 1.280 56.127 54.840 0.012 0.000 0.747 544 L CB -0.211 41.858 42.059 0.017 0.000 0.903 544 L HN 0.361 nan 8.230 nan 0.000 0.435 545 L N -1.022 120.204 121.223 0.006 0.000 2.042 545 L HA -0.242 4.098 4.340 0.000 0.000 0.210 545 L C 2.744 179.616 176.870 0.003 0.000 1.076 545 L CA 1.619 56.461 54.840 0.004 0.000 0.749 545 L CB -0.802 41.258 42.059 0.002 0.000 0.893 545 L HN 0.380 nan 8.230 nan 0.000 0.432 546 S N -0.163 115.538 115.700 0.002 0.000 2.382 546 S HA -0.150 4.320 4.470 0.000 0.000 0.228 546 S C 1.998 176.600 174.600 0.003 0.000 1.027 546 S CA 1.426 59.627 58.200 0.002 0.000 0.991 546 S CB -0.421 62.779 63.200 0.000 0.000 0.823 546 S HN 0.549 nan 8.310 nan 0.000 0.469 547 G N 1.036 109.838 108.800 0.005 0.000 2.408 547 G HA2 -0.067 3.894 3.960 0.000 0.000 0.217 547 G HA3 -0.067 3.894 3.960 0.000 0.000 0.217 547 G C 1.379 176.282 174.900 0.005 0.000 1.150 547 G CA 0.815 45.918 45.100 0.006 0.000 0.776 547 G HN 0.578 nan 8.290 nan 0.000 0.542 548 I N 0.316 120.889 120.570 0.005 0.000 2.286 548 I HA -0.106 4.064 4.170 0.000 0.000 0.245 548 I C 2.721 178.839 176.117 0.002 0.000 1.104 548 I CA 0.307 61.610 61.300 0.004 0.000 1.397 548 I CB -0.193 37.810 38.000 0.005 0.000 1.072 548 I HN -0.000 nan 8.210 nan 0.000 0.417 549 V N 0.524 120.439 119.914 0.002 0.000 2.343 549 V HA -0.312 3.809 4.120 0.000 0.000 0.247 549 V C 2.498 178.592 176.094 0.001 0.000 1.051 549 V CA 2.014 64.314 62.300 0.001 0.000 1.036 549 V CB -0.658 31.166 31.823 0.001 0.000 0.654 549 V HN 0.427 nan 8.190 nan 0.000 0.451 550 Q N 0.284 120.085 119.800 0.002 0.000 2.084 550 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 550 Q C 2.169 178.170 176.000 0.002 0.000 0.978 550 Q CA 2.141 57.946 55.803 0.002 0.000 0.844 550 Q CB -0.459 28.281 28.738 0.003 0.000 0.898 550 Q HN 0.666 nan 8.270 nan 0.000 0.426 551 Q N -0.243 119.558 119.800 0.002 0.000 2.170 551 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 551 Q C 1.911 177.910 176.000 -0.001 0.000 0.976 551 Q CA 1.731 57.534 55.803 0.001 0.000 0.858 551 Q CB -0.039 28.700 28.738 0.002 0.000 0.907 551 Q HN 0.538 nan 8.270 nan 0.000 0.433 552 Q N -1.004 118.795 119.800 -0.001 0.000 2.119 552 Q HA -0.112 4.229 4.340 0.000 0.000 0.201 552 Q C 2.096 178.095 176.000 -0.002 0.000 0.972 552 Q CA 1.357 57.159 55.803 -0.002 0.000 0.847 552 Q CB -0.132 28.605 28.738 -0.002 0.000 0.903 552 Q HN 0.370 nan 8.270 nan 0.000 0.433 553 S N 0.584 116.283 115.700 -0.001 0.000 2.383 553 S HA -0.106 4.365 4.470 0.000 0.000 0.227 553 S C 1.570 176.170 174.600 0.000 0.000 1.026 553 S CA 0.922 59.122 58.200 0.001 0.000 0.981 553 S CB -0.026 63.175 63.200 0.002 0.000 0.818 553 S HN 0.342 nan 8.310 nan 0.000 0.472 554 N N 1.683 120.383 118.700 -0.001 0.000 2.084 554 N HA -0.004 4.736 4.740 0.000 0.000 0.190 554 N C 1.748 177.254 175.510 -0.007 0.000 1.030 554 N CA 1.249 54.298 53.050 -0.002 0.000 0.849 554 N CB -0.640 37.846 38.487 -0.002 0.000 1.012 554 N HN 0.409 nan 8.380 nan 0.000 0.423 555 L N 0.291 121.509 121.223 -0.009 0.000 2.093 555 L HA -0.099 4.241 4.340 0.000 0.000 0.208 555 L C 2.270 179.131 176.870 -0.015 0.000 1.085 555 L CA 0.422 55.253 54.840 -0.015 0.000 0.755 555 L CB -0.392 41.658 42.059 -0.014 0.000 0.904 555 L HN 0.127 nan 8.230 nan 0.000 0.435 556 L N 0.014 121.231 121.223 -0.009 0.000 2.017 556 L HA -0.195 4.145 4.340 0.000 0.000 0.208 556 L C 2.769 179.637 176.870 -0.004 0.000 1.073 556 L CA 1.745 56.580 54.840 -0.008 0.000 0.745 556 L CB -0.560 41.497 42.059 -0.004 0.000 0.894 556 L HN 0.092 nan 8.230 nan 0.000 0.432 557 R N -0.371 120.131 120.500 0.002 0.000 2.091 557 R HA -0.134 4.207 4.340 0.000 0.000 0.238 557 R C 2.200 178.506 176.300 0.009 0.000 1.136 557 R CA 1.337 57.445 56.100 0.013 0.000 0.959 557 R CB -0.789 29.520 30.300 0.015 0.000 0.856 557 R HN 0.571 nan 8.270 nan 0.000 0.437 558 A N 1.304 124.118 122.820 -0.009 0.000 1.908 558 A HA -0.155 4.165 4.320 0.000 0.000 0.218 558 A C 2.182 179.746 177.584 -0.033 0.000 1.181 558 A CA 1.286 53.307 52.037 -0.027 0.000 0.627 558 A CB -0.465 18.507 19.000 -0.046 0.000 0.818 558 A HN 0.186 nan 8.150 nan 0.000 0.445 559 I N -0.582 119.969 120.570 -0.031 0.000 2.315 559 I HA -0.228 3.942 4.170 0.000 0.000 0.248 559 I C 2.492 178.581 176.117 -0.046 0.000 1.117 559 I CA 1.372 62.648 61.300 -0.041 0.000 1.404 559 I CB -0.362 37.617 38.000 -0.036 0.000 1.071 559 I HN 0.421 nan 8.210 nan 0.000 0.419 560 E N 0.838 121.024 120.200 -0.023 0.000 2.077 560 E HA -0.226 4.124 4.350 0.000 0.000 0.193 560 E C 2.320 178.937 176.600 0.028 0.000 0.989 560 E CA 1.382 57.776 56.400 -0.011 0.000 0.800 560 E CB -0.154 29.567 29.700 0.035 0.000 0.746 560 E HN 0.528 nan 8.360 nan 0.000 0.452 561 A N 0.954 123.804 122.820 0.050 0.000 1.929 561 A HA -0.163 4.157 4.320 0.000 0.000 0.216 561 A C 1.999 179.553 177.584 -0.049 0.000 1.176 561 A CA 0.907 52.987 52.037 0.071 0.000 0.628 561 A CB -0.223 18.834 19.000 0.096 0.000 0.816 561 A HN 0.140 nan 8.150 nan 0.000 0.444 562 Q N -1.151 118.611 119.800 -0.064 0.000 2.224 562 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 562 Q C 2.213 178.139 176.000 -0.123 0.000 0.970 562 Q CA 1.458 57.208 55.803 -0.089 0.000 0.865 562 Q CB -0.082 28.611 28.738 -0.075 0.000 0.922 562 Q HN 0.704 nan 8.270 nan 0.000 0.445 563 Q N 0.054 119.759 119.800 -0.158 0.000 2.124 563 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 563 Q C 1.586 177.405 176.000 -0.302 0.000 0.977 563 Q CA 1.589 57.261 55.803 -0.219 0.000 0.850 563 Q CB -0.103 28.477 28.738 -0.263 0.000 0.901 563 Q HN 0.482 nan 8.270 nan 0.000 0.429 564 H N -0.511 118.368 119.070 -0.318 0.000 2.423 564 H HA -0.034 4.521 4.556 -0.001 0.000 0.297 564 H C 1.935 176.975 175.328 -0.480 0.000 1.075 564 H CA 1.309 57.049 56.048 -0.515 0.000 1.342 564 H CB 0.108 29.238 29.762 -1.054 0.000 1.395 564 H HN 0.276 nan 8.280 nan 0.000 0.530 565 L N 0.274 121.331 121.223 -0.277 0.000 2.056 565 L HA -0.164 4.176 4.340 0.000 0.000 0.207 565 L C 2.538 179.379 176.870 -0.048 0.000 1.078 565 L CA 0.702 55.456 54.840 -0.143 0.000 0.749 565 L CB -0.347 41.660 42.059 -0.087 0.000 0.901 565 L HN 0.189 nan 8.230 nan 0.000 0.433 566 L N 0.347 121.537 121.223 -0.054 0.000 2.046 566 L HA -0.246 4.095 4.340 0.000 0.000 0.208 566 L C 3.191 180.083 176.870 0.037 0.000 1.077 566 L CA 1.830 56.667 54.840 -0.004 0.000 0.747 566 L CB -0.801 41.239 42.059 -0.031 0.000 0.896 566 L HN 0.235 nan 8.230 nan 0.000 0.432 567 K N 0.272 120.674 120.400 0.003 0.000 2.097 567 K HA -0.104 4.216 4.320 0.000 0.000 0.206 567 K C 1.821 178.527 176.600 0.176 0.000 1.049 567 K CA 1.569 57.894 56.287 0.063 0.000 0.933 567 K CB -1.052 31.453 32.500 0.010 0.000 0.717 567 K HN 0.319 nan 8.250 nan 0.000 0.442 568 L N 1.329 122.642 121.223 0.150 0.000 2.156 568 L HA -0.111 4.229 4.340 0.000 0.000 0.208 568 L C 3.066 180.276 176.870 0.566 0.000 1.095 568 L CA 1.761 56.780 54.840 0.298 0.000 0.770 568 L CB -0.472 41.611 42.059 0.040 0.000 0.914 568 L HN 0.664 nan 8.230 nan 0.000 0.439 569 T N -3.644 111.127 114.554 0.362 0.000 2.857 569 T HA -0.089 4.261 4.350 0.000 0.000 0.266 569 T C 1.831 176.706 174.700 0.291 0.000 1.048 569 T CA 0.860 63.180 62.100 0.367 0.000 1.139 569 T CB -0.638 68.366 68.868 0.226 0.000 0.874 569 T HN 0.048 nan 8.240 nan 0.000 0.455 570 V N 0.046 120.102 119.914 0.236 0.000 2.343 570 V HA -0.110 4.010 4.120 0.000 0.000 0.247 570 V C 2.216 178.442 176.094 0.220 0.000 1.051 570 V CA 1.739 64.148 62.300 0.181 0.000 1.036 570 V CB -0.958 30.949 31.823 0.140 0.000 0.654 570 V HN 0.681 nan 8.190 nan 0.000 0.451 571 W N 1.275 122.656 121.300 0.134 0.000 2.338 571 W HA -0.137 4.523 4.660 0.000 0.000 0.304 571 W C 2.326 178.904 176.519 0.099 0.000 1.212 571 W CA 2.004 59.429 57.345 0.134 0.000 1.264 571 W CB -0.614 28.963 29.460 0.196 0.000 1.142 571 W HN 0.249 nan 8.180 nan 0.000 0.512 572 G N 0.310 109.292 108.800 0.303 0.000 2.408 572 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 572 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 572 G C 1.457 176.354 174.900 -0.005 0.000 1.150 572 G CA 1.319 46.434 45.100 0.026 0.000 0.776 572 G HN 0.342 nan 8.290 nan 0.000 0.542 573 I N 0.240 120.828 120.570 0.031 0.000 2.252 573 I HA -0.110 4.060 4.170 0.000 0.000 0.245 573 I C 2.726 178.803 176.117 -0.068 0.000 1.102 573 I CA 1.072 62.371 61.300 -0.001 0.000 1.385 573 I CB -0.100 37.920 38.000 0.034 0.000 1.064 573 I HN 0.073 nan 8.210 nan 0.000 0.414 574 K N 0.129 120.470 120.400 -0.098 0.000 2.211 574 K HA -0.216 4.104 4.320 0.000 0.000 0.203 574 K C 2.139 178.592 176.600 -0.245 0.000 1.050 574 K CA 1.076 57.273 56.287 -0.149 0.000 0.945 574 K CB -0.081 32.335 32.500 -0.140 0.000 0.732 574 K HN 0.183 nan 8.250 nan 0.000 0.451 575 Q N 0.898 120.484 119.800 -0.357 0.000 2.123 575 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 575 Q C 1.760 177.572 176.000 -0.313 0.000 0.966 575 Q CA 1.125 56.672 55.803 -0.427 0.000 0.845 575 Q CB 0.112 28.515 28.738 -0.558 0.000 0.907 575 Q HN 0.244 nan 8.270 nan 0.000 0.439 576 L N -0.758 120.324 121.223 -0.235 0.000 2.240 576 L HA -0.084 4.256 4.340 0.000 0.000 0.211 576 L C 2.710 179.493 176.870 -0.145 0.000 1.106 576 L CA 1.073 55.795 54.840 -0.196 0.000 0.793 576 L CB -0.671 41.309 42.059 -0.131 0.000 0.927 576 L HN 0.312 nan 8.230 nan 0.000 0.446 577 Q N 0.291 120.015 119.800 -0.126 0.000 2.224 577 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 577 Q C 2.361 178.301 176.000 -0.100 0.000 0.970 577 Q CA 1.487 57.233 55.803 -0.095 0.000 0.865 577 Q CB -0.797 27.894 28.738 -0.078 0.000 0.922 577 Q HN 0.585 nan 8.270 nan 0.000 0.445 578 A N 0.624 123.367 122.820 -0.128 0.000 1.969 578 A HA 0.174 4.494 4.320 0.000 0.000 0.218 578 A C 2.484 180.001 177.584 -0.111 0.000 1.169 578 A CA 2.113 54.080 52.037 -0.117 0.000 0.635 578 A CB -0.609 18.308 19.000 -0.138 0.000 0.810 578 A HN 0.755 nan 8.150 nan 0.000 0.445 579 R N -0.549 119.873 120.500 -0.131 0.000 2.056 579 R HA 0.421 4.761 4.340 0.000 0.000 0.220 579 R C 1.181 177.427 176.300 -0.091 0.000 1.187 579 R CA 1.680 57.708 56.100 -0.120 0.000 0.932 579 R CB -1.102 29.106 30.300 -0.152 0.000 0.821 579 R HN 0.385 nan 8.270 nan 0.000 0.449 629 L N 1.298 122.687 121.223 0.277 0.000 2.109 629 L HA 0.007 4.347 4.340 0.000 0.000 0.207 629 L C 2.392 179.307 176.870 0.075 0.000 1.086 629 L CA 3.657 58.591 54.840 0.156 0.000 0.760 629 L CB -2.153 39.993 42.059 0.144 0.000 0.910 629 L HN 0.186 nan 8.230 nan 0.000 0.437 630 Q N -1.790 118.050 119.800 0.067 0.000 2.224 630 Q HA -0.267 4.073 4.340 0.000 0.000 0.203 630 Q C 1.965 177.931 176.000 -0.057 0.000 0.970 630 Q CA 1.656 57.452 55.803 -0.011 0.000 0.865 630 Q CB -1.385 27.341 28.738 -0.021 0.000 0.922 630 Q HN 0.969 nan 8.270 nan 0.000 0.445 631 W N 1.377 122.525 121.300 -0.253 0.000 2.358 631 W HA -0.142 4.519 4.660 0.001 0.000 0.303 631 W C 1.368 177.734 176.519 -0.254 0.000 1.208 631 W CA 1.634 58.775 57.345 -0.340 0.000 1.274 631 W CB 0.348 29.519 29.460 -0.482 0.000 1.138 631 W HN 0.447 nan 8.180 nan 0.000 0.515 632 D N 0.282 120.650 120.400 -0.053 0.000 2.144 632 D HA -0.171 4.469 4.640 0.000 0.000 0.199 632 D C 2.330 178.502 176.300 -0.214 0.000 0.984 632 D CA 2.490 56.401 54.000 -0.149 0.000 0.834 632 D CB -0.451 40.362 40.800 0.022 0.000 0.955 632 D HN 0.356 nan 8.370 nan 0.000 0.465 633 K N 1.416 121.715 120.400 -0.167 0.000 2.062 633 K HA -0.120 4.200 4.320 0.000 0.000 0.205 633 K C 2.009 178.462 176.600 -0.246 0.000 1.051 633 K CA 1.161 57.343 56.287 -0.176 0.000 0.941 633 K CB -0.864 31.554 32.500 -0.136 0.000 0.719 633 K HN 0.214 nan 8.250 nan 0.000 0.440 634 E N -0.061 119.971 120.200 -0.281 0.000 2.110 634 E HA -0.076 4.274 4.350 0.000 0.000 0.193 634 E C 2.060 178.504 176.600 -0.261 0.000 0.988 634 E CA 0.956 57.176 56.400 -0.300 0.000 0.804 634 E CB -0.113 29.441 29.700 -0.243 0.000 0.745 634 E HN 0.396 nan 8.360 nan 0.000 0.458 635 I N 0.703 121.024 120.570 -0.415 0.000 2.226 635 I HA -0.249 3.921 4.170 0.000 0.000 0.245 635 I C 2.575 178.589 176.117 -0.171 0.000 1.100 635 I CA 1.140 62.213 61.300 -0.378 0.000 1.374 635 I CB -1.078 36.474 38.000 -0.747 0.000 1.057 635 I HN 0.081 nan 8.210 nan 0.000 0.413 636 S N 1.017 116.610 115.700 -0.179 0.000 2.368 636 S HA -0.164 4.306 4.470 0.000 0.000 0.225 636 S C 1.768 176.334 174.600 -0.058 0.000 1.030 636 S CA 1.458 59.620 58.200 -0.064 0.000 0.999 636 S CB -0.168 62.977 63.200 -0.092 0.000 0.844 636 S HN 0.412 nan 8.310 nan 0.000 0.459 637 N N 0.505 119.074 118.700 -0.218 0.000 2.043 637 N HA -0.084 4.656 4.740 0.000 0.000 0.193 637 N C 1.504 176.880 175.510 -0.224 0.000 1.037 637 N CA 1.825 54.683 53.050 -0.320 0.000 0.851 637 N CB -0.779 37.412 38.487 -0.493 0.000 1.027 637 N HN 0.595 nan 8.380 nan 0.000 0.422 638 Y N 0.968 121.224 120.300 -0.074 0.000 2.314 638 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 638 Y C 2.518 178.427 175.900 0.015 0.000 1.129 638 Y CA 1.070 59.145 58.100 -0.042 0.000 1.201 638 Y CB -0.455 37.965 38.460 -0.065 0.000 0.999 638 Y HN 0.051 nan 8.280 nan 0.000 0.541 639 T N -1.215 113.451 114.554 0.187 0.000 2.746 639 T HA -0.212 4.138 4.350 0.000 0.000 0.267 639 T C 1.492 176.332 174.700 0.233 0.000 1.039 639 T CA 1.607 63.825 62.100 0.196 0.000 1.142 639 T CB -0.433 68.548 68.868 0.188 0.000 0.866 639 T HN 0.519 nan 8.240 nan 0.000 0.444 640 H N 0.472 119.585 119.070 0.070 0.000 2.352 640 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 640 H C 2.259 177.621 175.328 0.058 0.000 1.097 640 H CA 1.243 57.323 56.048 0.054 0.000 1.311 640 H CB -0.041 29.714 29.762 -0.012 0.000 1.377 640 H HN 0.255 nan 8.280 nan 0.000 0.504 641 I N 0.769 121.436 120.570 0.161 0.000 2.252 641 I HA -0.210 3.960 4.170 0.000 0.000 0.245 641 I C 2.566 178.725 176.117 0.070 0.000 1.102 641 I CA 0.980 62.338 61.300 0.098 0.000 1.385 641 I CB -0.974 37.080 38.000 0.091 0.000 1.064 641 I HN 0.205 nan 8.210 nan 0.000 0.414 642 I N -0.257 120.346 120.570 0.055 0.000 2.163 642 I HA -0.327 3.844 4.170 0.000 0.000 0.240 642 I C 2.541 178.592 176.117 -0.110 0.000 1.081 642 I CA 1.600 62.868 61.300 -0.055 0.000 1.353 642 I CB -0.531 37.392 38.000 -0.130 0.000 1.054 642 I HN 0.058 nan 8.210 nan 0.000 0.407 643 Y N 1.156 121.451 120.300 -0.009 0.000 2.373 643 Y HA -0.192 4.360 4.550 0.004 0.000 0.293 643 Y C 2.871 178.753 175.900 -0.030 0.000 1.129 643 Y CA 1.538 59.619 58.100 -0.032 0.000 1.226 643 Y CB -0.841 37.578 38.460 -0.069 0.000 1.000 643 Y HN 0.261 nan 8.280 nan 0.000 0.549 644 E N 0.404 120.670 120.200 0.111 0.000 2.106 644 E HA -0.105 4.245 4.350 0.000 0.000 0.192 644 E C 1.946 178.570 176.600 0.040 0.000 0.984 644 E CA 1.415 57.853 56.400 0.064 0.000 0.806 644 E CB -0.881 28.852 29.700 0.055 0.000 0.750 644 E HN 0.550 nan 8.360 nan 0.000 0.458 645 L N -0.500 120.737 121.223 0.024 0.000 2.109 645 L HA 0.026 4.366 4.340 0.000 0.000 0.207 645 L C 2.784 179.651 176.870 -0.005 0.000 1.086 645 L CA 0.870 55.713 54.840 0.005 0.000 0.760 645 L CB -0.185 41.870 42.059 -0.006 0.000 0.910 645 L HN 0.288 nan 8.230 nan 0.000 0.437 646 I N -0.291 120.267 120.570 -0.020 0.000 2.179 646 I HA -0.299 3.871 4.170 0.000 0.000 0.242 646 I C 2.630 178.762 176.117 0.025 0.000 1.088 646 I CA 1.336 62.625 61.300 -0.019 0.000 1.357 646 I CB -0.266 37.695 38.000 -0.065 0.000 1.051 646 I HN 0.337 nan 8.210 nan 0.000 0.409 647 E N 1.027 121.259 120.200 0.054 0.000 2.070 647 E HA -0.337 4.014 4.350 0.000 0.000 0.197 647 E C 2.041 178.657 176.600 0.026 0.000 1.004 647 E CA 1.930 58.358 56.400 0.047 0.000 0.805 647 E CB 0.009 29.739 29.700 0.049 0.000 0.744 647 E HN 0.328 nan 8.360 nan 0.000 0.451 648 E N 0.244 120.457 120.200 0.021 0.000 2.110 648 E HA -0.112 4.238 4.350 0.000 0.000 0.193 648 E C 2.033 178.639 176.600 0.010 0.000 0.988 648 E CA 1.641 58.049 56.400 0.014 0.000 0.804 648 E CB -0.221 29.486 29.700 0.013 0.000 0.745 648 E HN 0.117 nan 8.360 nan 0.000 0.458 649 S N 0.202 115.906 115.700 0.007 0.000 2.383 649 S HA -0.145 4.326 4.470 0.000 0.000 0.227 649 S C 1.847 176.450 174.600 0.006 0.000 1.026 649 S CA 1.059 59.261 58.200 0.003 0.000 0.981 649 S CB -0.211 62.986 63.200 -0.005 0.000 0.818 649 S HN 0.355 nan 8.310 nan 0.000 0.472 650 Q N 0.807 120.614 119.800 0.011 0.000 2.079 650 Q HA -0.071 4.270 4.340 0.000 0.000 0.200 650 Q C 2.127 178.134 176.000 0.012 0.000 0.974 650 Q CA 1.074 56.884 55.803 0.013 0.000 0.840 650 Q CB -0.138 28.612 28.738 0.020 0.000 0.898 650 Q HN 0.477 nan 8.270 nan 0.000 0.430 651 K N 0.311 120.719 120.400 0.012 0.000 2.057 651 K HA -0.207 4.113 4.320 0.000 0.000 0.206 651 K C 2.134 178.740 176.600 0.010 0.000 1.050 651 K CA 1.237 57.531 56.287 0.011 0.000 0.935 651 K CB -0.043 32.463 32.500 0.011 0.000 0.715 651 K HN 0.000 nan 8.250 nan 0.000 0.439 652 Q N 1.191 120.996 119.800 0.009 0.000 2.119 652 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 652 Q C 2.000 178.004 176.000 0.008 0.000 0.972 652 Q CA 1.548 57.355 55.803 0.008 0.000 0.847 652 Q CB -0.061 28.680 28.738 0.006 0.000 0.903 652 Q HN 0.145 nan 8.270 nan 0.000 0.433 653 Q N 0.394 120.198 119.800 0.007 0.000 2.124 653 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 653 Q C 1.528 177.533 176.000 0.009 0.000 0.977 653 Q CA 1.937 57.744 55.803 0.007 0.000 0.850 653 Q CB 0.001 28.743 28.738 0.006 0.000 0.901 653 Q HN 0.559 nan 8.270 nan 0.000 0.429 654 E N -0.475 119.731 120.200 0.009 0.000 2.152 654 E HA -0.126 4.224 4.350 0.000 0.000 0.192 654 E C 1.874 178.481 176.600 0.012 0.000 0.983 654 E CA 0.745 57.151 56.400 0.010 0.000 0.818 654 E CB 0.056 29.762 29.700 0.010 0.000 0.758 654 E HN 0.290 nan 8.360 nan 0.000 0.467 655 K N 0.659 121.066 120.400 0.012 0.000 2.057 655 K HA -0.096 4.224 4.320 0.000 0.000 0.207 655 K C 1.831 178.441 176.600 0.016 0.000 1.049 655 K CA 1.112 57.408 56.287 0.014 0.000 0.931 655 K CB 0.012 32.520 32.500 0.013 0.000 0.714 655 K HN 0.006 nan 8.250 nan 0.000 0.440 656 N N 1.128 119.836 118.700 0.014 0.000 2.188 656 N HA -0.131 4.609 4.740 0.000 0.000 0.184 656 N C 1.413 176.932 175.510 0.016 0.000 1.018 656 N CA 1.147 54.205 53.050 0.015 0.000 0.858 656 N CB -0.082 38.412 38.487 0.011 0.000 0.989 656 N HN 0.292 nan 8.380 nan 0.000 0.426 657 E N 0.206 120.414 120.200 0.014 0.000 2.150 657 E HA -0.153 4.197 4.350 0.000 0.000 0.193 657 E C 2.345 178.955 176.600 0.016 0.000 0.985 657 E CA 1.253 57.661 56.400 0.013 0.000 0.814 657 E CB -0.084 29.622 29.700 0.010 0.000 0.752 657 E HN 0.564 nan 8.360 nan 0.000 0.466 658 Q N 1.218 121.029 119.800 0.018 0.000 2.123 658 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 658 Q C 1.693 177.713 176.000 0.033 0.000 0.966 658 Q CA 1.391 57.207 55.803 0.022 0.000 0.845 658 Q CB -0.535 28.215 28.738 0.021 0.000 0.907 658 Q HN 0.330 nan 8.270 nan 0.000 0.439 659 E N -0.163 120.058 120.200 0.036 0.000 2.107 659 E HA -0.061 4.290 4.350 0.000 0.000 0.191 659 E C 2.057 178.689 176.600 0.054 0.000 0.982 659 E CA 0.940 57.370 56.400 0.049 0.000 0.809 659 E CB 0.018 29.741 29.700 0.039 0.000 0.756 659 E HN 0.467 nan 8.360 nan 0.000 0.459 660 L N 0.882 122.128 121.223 0.039 0.000 2.083 660 L HA -0.144 4.196 4.340 0.000 0.000 0.209 660 L C 1.998 178.890 176.870 0.037 0.000 1.083 660 L CA 1.405 56.267 54.840 0.036 0.000 0.752 660 L CB -0.147 41.926 42.059 0.024 0.000 0.899 660 L HN 0.097 nan 8.230 nan 0.000 0.433 661 L N -0.843 120.397 121.223 0.029 0.000 2.141 661 L HA -0.172 4.168 4.340 0.000 0.000 0.209 661 L C 2.533 179.416 176.870 0.022 0.000 1.094 661 L CA 1.332 56.182 54.840 0.017 0.000 0.763 661 L CB -0.443 41.619 42.059 0.006 0.000 0.908 661 L HN 0.403 nan 8.230 nan 0.000 0.437 662 E N 0.199 120.433 120.200 0.057 0.000 2.107 662 E HA -0.230 4.120 4.350 0.000 0.000 0.191 662 E C 2.178 178.899 176.600 0.202 0.000 0.982 662 E CA 0.734 57.200 56.400 0.110 0.000 0.809 662 E CB 0.112 29.909 29.700 0.162 0.000 0.756 662 E HN 0.269 nan 8.360 nan 0.000 0.459 663 L N 1.505 122.824 121.223 0.161 0.000 2.093 663 L HA -0.146 4.194 4.340 0.000 0.000 0.208 663 L C 1.899 178.849 176.870 0.134 0.000 1.085 663 L CA 1.833 56.772 54.840 0.165 0.000 0.755 663 L CB -0.327 41.790 42.059 0.097 0.000 0.904 663 L HN 0.089 nan 8.230 nan 0.000 0.435 664 D N -0.370 120.075 120.400 0.075 0.000 2.183 664 D HA -0.154 4.487 4.640 0.000 0.000 0.203 664 D C 2.156 178.465 176.300 0.016 0.000 0.969 664 D CA 1.404 55.429 54.000 0.041 0.000 0.842 664 D CB 0.447 41.258 40.800 0.018 0.000 0.957 664 D HN 0.450 nan 8.370 nan 0.000 0.484 665 K N -0.010 120.377 120.400 -0.022 0.000 2.057 665 K HA -0.135 4.185 4.320 0.000 0.000 0.206 665 K C 2.017 178.510 176.600 -0.180 0.000 1.050 665 K CA 1.184 57.381 56.287 -0.149 0.000 0.935 665 K CB -1.562 30.778 32.500 -0.267 0.000 0.715 665 K HN 0.304 nan 8.250 nan 0.000 0.439 666 W N 0.021 121.321 121.300 -0.000 0.000 2.584 666 W HA 0.216 4.874 4.660 -0.004 0.000 0.264 666 W C 2.549 179.068 176.519 -0.000 0.000 1.264 666 W CA 0.603 57.948 57.345 -0.000 0.000 1.306 666 W CB 0.326 29.786 29.460 -0.000 0.000 1.110 666 W HN 0.419 nan 8.180 nan 0.000 0.606 667 A N 0.131 123.065 122.820 0.190 0.000 1.898 667 A HA -0.044 4.276 4.320 0.000 0.000 0.214 667 A C 1.298 178.925 177.584 0.072 0.000 1.183 667 A CA 0.882 52.989 52.037 0.116 0.000 0.622 667 A CB -0.584 18.465 19.000 0.082 0.000 0.824 667 A HN 0.068 nan 8.150 nan 0.000 0.444 668 N N 0.000 118.723 118.700 0.039 0.000 1.763 668 N HA 0.000 4.740 4.740 0.000 0.000 0.220 668 N CA 0.000 53.057 53.050 0.012 0.000 0.885 668 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 668 N HN 0.000 nan 8.380 nan 0.000 0.667