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 3gx1_1_B DATA FIRST_RESID 540 DATA SEQUENCE NAQVEVIVXX HGRSTATSXV ETVQELLSIE SGIALDXPLT VEVKAXYEKL DATA SEQUENCE KQTVVKLNPV KGVLILSDXG SLTSFGNILT EELGIRTKTV TXVSTPVVLE DATA SEQUENCE AXRKASLGRG LEDIYQSCEQ LFENKY 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 540 N HA 0.000 nan 4.740 nan 0.000 0.220 540 N C 0.000 175.513 175.510 0.005 0.000 1.280 540 N CA 0.000 53.052 53.050 0.004 0.000 0.885 540 N CB 0.000 38.490 38.487 0.004 0.000 1.341 541 A N -0.033 122.790 122.820 0.005 0.000 2.869 541 A HA -0.252 4.068 4.320 -0.000 0.000 0.280 541 A C 0.245 177.834 177.584 0.008 0.000 1.458 541 A CA 1.467 53.507 52.037 0.006 0.000 0.776 541 A CB -2.327 16.675 19.000 0.005 0.000 1.028 541 A HN 0.794 nan 8.150 nan 0.000 0.547 542 Q N -1.083 118.722 119.800 0.010 0.000 2.286 542 Q HA 0.758 5.098 4.340 -0.000 0.000 0.250 542 Q C 0.156 176.165 176.000 0.015 0.000 1.021 542 Q CA -0.879 54.932 55.803 0.013 0.000 0.930 542 Q CB 0.955 29.701 28.738 0.014 0.000 1.266 542 Q HN 0.447 nan 8.270 nan 0.000 0.491 543 V N 2.090 122.016 119.914 0.020 0.000 2.540 543 V HA -0.023 4.096 4.120 -0.000 0.000 0.297 543 V C 0.284 176.393 176.094 0.025 0.000 1.024 543 V CA 0.399 62.714 62.300 0.025 0.000 1.105 543 V CB 0.376 32.219 31.823 0.034 0.000 0.938 543 V HN 0.566 nan 8.190 nan 0.000 0.482 544 E N 3.754 123.969 120.200 0.025 0.000 2.227 544 E HA 0.327 4.677 4.350 -0.000 0.000 0.282 544 E C -0.774 175.846 176.600 0.033 0.000 1.015 544 E CA -0.337 56.077 56.400 0.024 0.000 0.823 544 E CB 1.916 31.627 29.700 0.018 0.000 1.081 544 E HN 0.412 nan 8.360 nan 0.000 0.396 545 V N 5.495 125.429 119.914 0.033 0.000 2.328 545 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 545 V C 0.243 176.359 176.094 0.038 0.000 1.021 545 V CA -0.516 61.809 62.300 0.041 0.000 0.838 545 V CB 0.633 32.479 31.823 0.039 0.000 0.999 545 V HN 0.486 nan 8.190 nan 0.000 0.447 546 I N 5.622 126.219 120.570 0.045 0.000 2.355 546 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 546 I C 0.001 176.149 176.117 0.050 0.000 0.999 546 I CA -0.528 60.798 61.300 0.043 0.000 1.163 546 I CB 1.775 39.803 38.000 0.045 0.000 1.316 546 I HN 0.306 nan 8.210 nan 0.000 0.454 551 G N 0.674 109.539 108.800 0.109 0.000 2.479 551 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.686 551 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.686 551 G C 0.192 175.114 174.900 0.037 0.000 1.295 551 G CA -0.418 44.724 45.100 0.069 0.000 0.922 551 G HN 0.614 nan 8.290 nan 0.000 0.582 552 R N -0.088 120.430 120.500 0.030 0.000 2.148 552 R HA 0.126 4.465 4.340 -0.000 0.000 0.223 552 R C 1.875 178.185 176.300 0.018 0.000 1.088 552 R CA 1.729 57.841 56.100 0.021 0.000 0.985 552 R CB -0.087 30.224 30.300 0.018 0.000 0.880 552 R HN 1.216 nan 8.270 nan 0.000 0.451 553 S N -2.680 113.032 115.700 0.021 0.000 2.883 553 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 553 S C 0.778 175.391 174.600 0.021 0.000 0.779 553 S CA -0.458 57.753 58.200 0.018 0.000 1.232 553 S CB 0.160 63.369 63.200 0.015 0.000 1.314 553 S HN -0.043 nan 8.310 nan 0.000 0.554 554 T N 2.712 117.283 114.554 0.028 0.000 2.652 554 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 554 T C 2.227 176.944 174.700 0.028 0.000 1.039 554 T CA 1.993 64.111 62.100 0.030 0.000 1.153 554 T CB -0.738 68.154 68.868 0.042 0.000 0.863 554 T HN 0.736 nan 8.240 nan 0.000 0.428 555 A N 1.287 124.124 122.820 0.029 0.000 1.858 555 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 555 A C 2.589 180.186 177.584 0.021 0.000 1.190 555 A CA 2.252 54.305 52.037 0.026 0.000 0.617 555 A CB -1.435 17.580 19.000 0.025 0.000 0.827 555 A HN 0.465 nan 8.150 nan 0.000 0.443 556 T N 0.109 114.674 114.554 0.018 0.000 2.607 556 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 556 T C 1.532 176.240 174.700 0.014 0.000 1.049 556 T CA 1.409 63.518 62.100 0.015 0.000 1.162 556 T CB -0.506 68.370 68.868 0.013 0.000 0.863 556 T HN 0.558 nan 8.240 nan 0.000 0.424 560 E N 0.905 121.111 120.200 0.010 0.000 2.150 560 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 560 E C 1.869 178.473 176.600 0.006 0.000 0.985 560 E CA 1.862 58.267 56.400 0.007 0.000 0.814 560 E CB -0.058 29.646 29.700 0.007 0.000 0.752 560 E HN 0.706 nan 8.360 nan 0.000 0.466 561 T N 0.792 115.350 114.554 0.005 0.000 2.777 561 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 561 T C 2.138 176.839 174.700 0.002 0.000 1.040 561 T CA 0.931 63.033 62.100 0.003 0.000 1.141 561 T CB -0.182 68.688 68.868 0.002 0.000 0.868 561 T HN -0.014 nan 8.240 nan 0.000 0.444 562 V N 1.474 121.390 119.914 0.004 0.000 2.453 562 V HA -0.150 3.969 4.120 -0.000 0.000 0.247 562 V C 2.640 178.736 176.094 0.004 0.000 1.048 562 V CA 1.461 63.763 62.300 0.003 0.000 1.049 562 V CB -0.641 31.185 31.823 0.005 0.000 0.672 562 V HN 0.486 nan 8.190 nan 0.000 0.457 563 Q N -0.224 119.579 119.800 0.005 0.000 2.084 563 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 563 Q C 2.311 178.313 176.000 0.004 0.000 0.978 563 Q CA 2.012 57.818 55.803 0.005 0.000 0.844 563 Q CB -0.111 28.631 28.738 0.006 0.000 0.898 563 Q HN 0.734 nan 8.270 nan 0.000 0.426 564 E N 0.685 120.886 120.200 0.003 0.000 2.107 564 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 564 E C 1.906 178.507 176.600 0.001 0.000 0.982 564 E CA 0.469 56.870 56.400 0.002 0.000 0.809 564 E CB 0.000 29.701 29.700 0.002 0.000 0.756 564 E HN 0.266 nan 8.360 nan 0.000 0.459 565 L N 0.191 121.414 121.223 0.000 0.000 2.046 565 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 565 L C 1.985 178.855 176.870 -0.001 0.000 1.077 565 L CA 1.034 55.873 54.840 -0.001 0.000 0.747 565 L CB -0.129 41.928 42.059 -0.003 0.000 0.896 565 L HN 0.282 nan 8.230 nan 0.000 0.432 566 L N -1.249 119.974 121.223 0.001 0.000 2.640 566 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 566 L C 0.824 177.695 176.870 0.002 0.000 1.123 566 L CA -0.168 54.673 54.840 0.001 0.000 0.900 566 L CB -0.008 42.052 42.059 0.002 0.000 1.146 566 L HN 0.171 nan 8.230 nan 0.000 0.484 567 S N 1.096 116.797 115.700 0.002 0.000 3.477 567 S HA -0.199 4.271 4.470 -0.000 0.000 0.371 567 S C 0.111 174.713 174.600 0.003 0.000 0.965 567 S CA 0.883 59.084 58.200 0.002 0.000 1.239 567 S CB -2.648 60.553 63.200 0.002 0.000 0.918 567 S HN 0.589 nan 8.310 nan 0.000 0.498 568 I N -3.557 117.015 120.570 0.004 0.000 2.910 568 I HA 0.669 4.838 4.170 -0.000 0.000 0.310 568 I C 0.776 176.896 176.117 0.005 0.000 1.043 568 I CA -1.161 60.142 61.300 0.005 0.000 1.053 568 I CB 1.580 39.584 38.000 0.006 0.000 1.242 568 I HN -0.014 nan 8.210 nan 0.000 0.452 569 E N 1.334 121.537 120.200 0.005 0.000 2.583 569 E HA 0.129 4.479 4.350 -0.000 0.000 0.213 569 E C 0.082 176.686 176.600 0.006 0.000 0.989 569 E CA -0.165 56.239 56.400 0.005 0.000 0.991 569 E CB 0.857 30.559 29.700 0.004 0.000 1.040 569 E HN 0.823 nan 8.360 nan 0.000 0.481 570 S N -0.330 115.374 115.700 0.008 0.000 2.694 570 S HA 0.714 5.184 4.470 -0.000 0.000 0.278 570 S C 0.685 175.292 174.600 0.011 0.000 1.152 570 S CA -0.097 58.109 58.200 0.009 0.000 1.010 570 S CB 1.332 64.538 63.200 0.010 0.000 1.104 570 S HN 0.189 nan 8.310 nan 0.000 0.547 571 G N -0.625 108.183 108.800 0.014 0.000 2.879 571 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 571 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 571 G C -1.278 173.631 174.900 0.016 0.000 1.115 571 G CA -0.491 44.619 45.100 0.017 0.000 0.770 571 G HN 0.850 nan 8.290 nan 0.000 0.601 572 I N 1.577 122.158 120.570 0.018 0.000 2.498 572 I HA 0.697 4.866 4.170 -0.000 0.000 0.290 572 I C 0.581 176.710 176.117 0.020 0.000 1.032 572 I CA -0.387 60.922 61.300 0.016 0.000 1.073 572 I CB 2.149 40.156 38.000 0.013 0.000 1.251 572 I HN 1.138 nan 8.210 nan 0.000 0.426 573 A N 7.511 130.342 122.820 0.017 0.000 2.260 573 A HA 0.837 5.157 4.320 -0.000 0.000 0.308 573 A C -0.721 176.874 177.584 0.018 0.000 1.254 573 A CA -0.353 51.696 52.037 0.019 0.000 0.874 573 A CB 0.193 19.203 19.000 0.017 0.000 1.153 573 A HN 0.683 nan 8.150 nan 0.000 0.527 574 L N 3.766 125.003 121.223 0.023 0.000 2.319 574 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 574 L C -0.607 176.271 176.870 0.013 0.000 1.005 574 L CA -0.742 54.110 54.840 0.021 0.000 0.828 574 L CB 1.548 43.627 42.059 0.034 0.000 1.227 574 L HN 0.684 nan 8.230 nan 0.000 0.415 578 L N 0.597 121.838 121.223 0.030 0.000 2.275 578 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 578 L C 2.207 179.092 176.870 0.025 0.000 1.119 578 L CA 2.641 57.501 54.840 0.034 0.000 0.790 578 L CB -1.751 40.331 42.059 0.038 0.000 0.919 578 L HN 0.845 nan 8.230 nan 0.000 0.443 579 T N -3.759 110.807 114.554 0.020 0.000 3.160 579 T HA 0.051 4.401 4.350 -0.000 0.000 0.257 579 T C 0.652 175.362 174.700 0.018 0.000 1.147 579 T CA 0.024 62.134 62.100 0.018 0.000 1.064 579 T CB -0.308 68.570 68.868 0.015 0.000 0.949 579 T HN -0.040 nan 8.240 nan 0.000 0.526 580 V N 2.285 122.209 119.914 0.017 0.000 2.417 580 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 580 V C 0.037 176.148 176.094 0.028 0.000 1.024 580 V CA -1.242 61.071 62.300 0.021 0.000 0.861 580 V CB 1.716 33.550 31.823 0.018 0.000 0.985 580 V HN 0.342 nan 8.190 nan 0.000 0.436 581 E N 2.553 122.777 120.200 0.041 0.000 2.366 581 E HA 0.178 4.527 4.350 -0.000 0.000 0.266 581 E C 1.079 177.734 176.600 0.091 0.000 1.051 581 E CA -0.232 56.201 56.400 0.055 0.000 0.884 581 E CB 1.935 31.666 29.700 0.051 0.000 1.006 581 E HN 0.382 nan 8.360 nan 0.000 0.417 582 V N 3.322 123.304 119.914 0.113 0.000 2.278 582 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 582 V C 2.477 178.743 176.094 0.288 0.000 1.062 582 V CA 2.614 65.047 62.300 0.222 0.000 1.038 582 V CB -0.619 31.319 31.823 0.191 0.000 0.646 582 V HN 0.747 nan 8.190 nan 0.000 0.447 583 K N 0.811 121.305 120.400 0.156 0.000 2.097 583 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 583 K C 1.240 177.900 176.600 0.100 0.000 1.049 583 K CA 1.262 57.611 56.287 0.104 0.000 0.933 583 K CB -0.254 32.280 32.500 0.057 0.000 0.717 583 K HN 0.465 nan 8.250 nan 0.000 0.442 587 E N 1.860 121.954 120.200 -0.178 0.000 2.086 587 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 587 E C 1.744 178.217 176.600 -0.213 0.000 1.012 587 E CA 2.303 58.590 56.400 -0.190 0.000 0.812 587 E CB -0.187 29.481 29.700 -0.054 0.000 0.743 587 E HN 0.698 nan 8.360 nan 0.000 0.453 588 K N 0.448 120.770 120.400 -0.130 0.000 2.305 588 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 588 K C 2.092 178.627 176.600 -0.109 0.000 1.047 588 K CA 0.437 56.671 56.287 -0.088 0.000 0.976 588 K CB -0.138 32.344 32.500 -0.030 0.000 0.765 588 K HN 0.042 nan 8.250 nan 0.000 0.474 589 L N 1.738 122.872 121.223 -0.149 0.000 1.988 589 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 589 L C 2.276 179.010 176.870 -0.226 0.000 1.071 589 L CA 1.908 56.665 54.840 -0.137 0.000 0.744 589 L CB -0.841 41.161 42.059 -0.094 0.000 0.893 589 L HN 0.254 nan 8.230 nan 0.000 0.433 590 K N -0.764 119.372 120.400 -0.439 0.000 2.052 590 K HA -0.338 3.982 4.320 -0.000 0.000 0.215 590 K C 2.271 178.747 176.600 -0.208 0.000 1.053 590 K CA 2.519 58.566 56.287 -0.399 0.000 0.934 590 K CB -0.396 31.773 32.500 -0.553 0.000 0.717 590 K HN 0.707 nan 8.250 nan 0.000 0.450 591 Q N -0.241 119.457 119.800 -0.170 0.000 2.046 591 Q HA -0.138 4.201 4.340 -0.000 0.000 0.200 591 Q C 1.710 177.665 176.000 -0.074 0.000 0.975 591 Q CA 2.110 57.853 55.803 -0.101 0.000 0.836 591 Q CB -0.198 28.492 28.738 -0.080 0.000 0.896 591 Q HN 0.297 nan 8.270 nan 0.000 0.428 592 T N 0.941 115.452 114.554 -0.071 0.000 2.653 592 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 592 T C 1.913 176.587 174.700 -0.043 0.000 1.035 592 T CA 1.783 63.856 62.100 -0.046 0.000 1.154 592 T CB -0.313 68.533 68.868 -0.036 0.000 0.862 592 T HN 0.156 nan 8.240 nan 0.000 0.441 593 V N 0.825 120.703 119.914 -0.060 0.000 2.323 593 V HA -0.110 4.009 4.120 -0.000 0.000 0.244 593 V C 2.666 178.737 176.094 -0.040 0.000 1.041 593 V CA 1.029 63.302 62.300 -0.044 0.000 1.025 593 V CB -0.656 31.136 31.823 -0.052 0.000 0.656 593 V HN 0.306 nan 8.190 nan 0.000 0.451 594 V N 0.015 119.898 119.914 -0.052 0.000 2.250 594 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 594 V C 2.458 178.535 176.094 -0.029 0.000 1.060 594 V CA 2.301 64.577 62.300 -0.040 0.000 1.030 594 V CB -0.769 31.026 31.823 -0.046 0.000 0.643 594 V HN 0.513 nan 8.190 nan 0.000 0.445 595 K N -0.613 119.769 120.400 -0.030 0.000 2.209 595 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 595 K C 2.018 178.609 176.600 -0.016 0.000 1.048 595 K CA 1.156 57.431 56.287 -0.022 0.000 0.940 595 K CB -0.244 32.243 32.500 -0.022 0.000 0.729 595 K HN 0.406 nan 8.250 nan 0.000 0.451 596 L N 0.445 121.659 121.223 -0.015 0.000 2.291 596 L HA -0.086 4.253 4.340 -0.000 0.000 0.214 596 L C 0.443 177.309 176.870 -0.007 0.000 1.120 596 L CA 0.135 54.969 54.840 -0.009 0.000 0.799 596 L CB -0.409 41.647 42.059 -0.006 0.000 0.925 596 L HN 0.319 nan 8.230 nan 0.000 0.446 597 N N -0.473 118.221 118.700 -0.009 0.000 2.756 597 N HA -0.108 4.632 4.740 -0.000 0.000 0.248 597 N C -2.229 173.279 175.510 -0.004 0.000 1.062 597 N CA 0.093 53.139 53.050 -0.007 0.000 0.696 597 N CB -0.690 37.793 38.487 -0.006 0.000 0.946 597 N HN 0.149 nan 8.380 nan 0.000 0.548 598 P HA 0.060 nan 4.420 nan 0.000 0.266 598 P C 1.139 178.440 177.300 0.002 0.000 1.215 598 P CA -0.090 63.011 63.100 0.002 0.000 0.763 598 P CB 0.804 32.505 31.700 0.003 0.000 0.806 599 V N 0.879 120.795 119.914 0.003 0.000 3.608 599 V HA 0.159 4.279 4.120 -0.000 0.000 0.269 599 V C 0.929 177.026 176.094 0.005 0.000 1.245 599 V CA 0.873 63.175 62.300 0.003 0.000 1.138 599 V CB -0.721 31.104 31.823 0.003 0.000 0.841 599 V HN 0.350 nan 8.190 nan 0.000 0.451 600 K N 1.465 121.869 120.400 0.007 0.000 2.676 600 K HA 0.509 4.829 4.320 -0.000 0.000 0.205 600 K C 0.658 177.265 176.600 0.011 0.000 1.084 600 K CA 0.459 56.752 56.287 0.009 0.000 1.057 600 K CB 0.994 33.502 32.500 0.013 0.000 0.791 600 K HN 0.729 nan 8.250 nan 0.000 0.484 601 G N 0.660 109.465 108.800 0.009 0.000 2.781 601 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.683 601 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.683 601 G C -0.894 174.017 174.900 0.018 0.000 1.390 601 G CA -0.893 44.214 45.100 0.011 0.000 0.850 601 G HN 0.001 nan 8.290 nan 0.000 0.557 602 V N 0.778 120.705 119.914 0.022 0.000 2.588 602 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 602 V C -0.061 176.061 176.094 0.046 0.000 1.042 602 V CA -0.632 61.687 62.300 0.031 0.000 0.877 602 V CB 1.667 33.507 31.823 0.027 0.000 0.996 602 V HN 1.179 nan 8.190 nan 0.000 0.425 603 L N 6.376 127.634 121.223 0.059 0.000 2.298 603 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 603 L C -0.629 176.291 176.870 0.085 0.000 1.013 603 L CA 0.213 55.104 54.840 0.085 0.000 0.824 603 L CB 1.014 43.134 42.059 0.103 0.000 1.221 603 L HN 0.557 nan 8.230 nan 0.000 0.418 604 I N 6.132 126.759 120.570 0.095 0.000 2.331 604 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 604 I C -0.597 175.578 176.117 0.096 0.000 0.998 604 I CA -0.282 61.074 61.300 0.092 0.000 1.267 604 I CB 0.997 39.060 38.000 0.105 0.000 1.386 604 I HN 0.460 nan 8.210 nan 0.000 0.476 605 L N 6.965 128.238 121.223 0.082 0.000 2.280 605 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 605 L C 0.052 176.960 176.870 0.064 0.000 1.023 605 L CA -0.234 54.654 54.840 0.080 0.000 0.819 605 L CB 1.103 43.210 42.059 0.080 0.000 1.212 605 L HN 0.673 nan 8.230 nan 0.000 0.420 606 S N 0.025 115.760 115.700 0.058 0.000 2.627 606 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 606 S C -1.056 173.572 174.600 0.048 0.000 1.127 606 S CA -1.030 57.194 58.200 0.040 0.000 0.863 606 S CB 2.408 65.615 63.200 0.011 0.000 1.121 606 S HN 0.561 nan 8.310 nan 0.000 0.479 610 S N -0.074 115.592 115.700 -0.057 0.000 2.442 610 S HA -0.051 4.419 4.470 -0.000 0.000 0.236 610 S C 2.438 176.804 174.600 -0.389 0.000 1.007 610 S CA 1.168 59.298 58.200 -0.118 0.000 0.965 610 S CB -0.371 62.813 63.200 -0.026 0.000 0.773 610 S HN 0.387 nan 8.310 nan 0.000 0.504 611 L N 1.461 122.363 121.223 -0.536 0.000 2.131 611 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 611 L C 2.814 179.497 176.870 -0.312 0.000 1.092 611 L CA 1.509 55.887 54.840 -0.769 0.000 0.759 611 L CB -1.423 40.376 42.059 -0.433 0.000 0.903 611 L HN 0.456 nan 8.230 nan 0.000 0.435 612 T N -3.365 111.104 114.554 -0.141 0.000 2.849 612 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 612 T C 1.702 176.414 174.700 0.020 0.000 1.066 612 T CA 1.433 63.511 62.100 -0.036 0.000 1.130 612 T CB -0.385 68.470 68.868 -0.022 0.000 0.864 612 T HN 0.467 nan 8.240 nan 0.000 0.481 613 S N -0.213 115.514 115.700 0.045 0.000 2.524 613 S HA 0.287 4.757 4.470 -0.000 0.000 0.215 613 S C 1.347 176.113 174.600 0.275 0.000 0.986 613 S CA -0.574 57.702 58.200 0.127 0.000 0.911 613 S CB -0.530 62.731 63.200 0.101 0.000 0.805 613 S HN 0.234 nan 8.310 nan 0.000 0.501 614 F N 3.558 123.551 119.950 0.071 0.000 2.115 614 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 614 F C 2.652 178.552 175.800 0.167 0.000 1.092 614 F CA 0.665 58.765 58.000 0.167 0.000 1.245 614 F CB -1.489 37.645 39.000 0.224 0.000 0.995 614 F HN 0.370 nan 8.300 nan 0.000 0.481 615 G N 0.151 109.129 108.800 0.296 0.000 2.553 615 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 615 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 615 G C 1.681 176.657 174.900 0.127 0.000 1.195 615 G CA 1.250 46.454 45.100 0.174 0.000 0.779 615 G HN 0.307 nan 8.290 nan 0.000 0.577 616 N N 0.859 119.620 118.700 0.101 0.000 2.104 616 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 616 N C 2.226 177.770 175.510 0.056 0.000 1.024 616 N CA 1.172 54.257 53.050 0.058 0.000 0.853 616 N CB -0.414 38.096 38.487 0.037 0.000 1.008 616 N HN 0.441 nan 8.380 nan 0.000 0.424 617 I N 0.297 120.905 120.570 0.064 0.000 2.179 617 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 617 I C 2.216 178.397 176.117 0.107 0.000 1.088 617 I CA 0.651 61.952 61.300 0.002 0.000 1.357 617 I CB -0.251 37.624 38.000 -0.209 0.000 1.051 617 I HN 0.052 nan 8.210 nan 0.000 0.409 618 L N 0.403 121.769 121.223 0.238 0.000 2.017 618 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 618 L C 2.507 179.436 176.870 0.097 0.000 1.073 618 L CA 2.120 57.089 54.840 0.215 0.000 0.745 618 L CB -0.842 41.307 42.059 0.150 0.000 0.894 618 L HN 0.164 nan 8.230 nan 0.000 0.432 619 T N -0.605 113.992 114.554 0.072 0.000 2.652 619 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 619 T C 1.784 176.501 174.700 0.029 0.000 1.039 619 T CA 1.520 63.643 62.100 0.038 0.000 1.153 619 T CB -0.285 68.598 68.868 0.026 0.000 0.863 619 T HN 0.373 nan 8.240 nan 0.000 0.428 620 E N 0.963 121.180 120.200 0.029 0.000 2.049 620 E HA -0.214 4.135 4.350 -0.000 0.000 0.198 620 E C 2.257 178.869 176.600 0.021 0.000 1.007 620 E CA 1.647 58.056 56.400 0.016 0.000 0.809 620 E CB -0.229 29.475 29.700 0.006 0.000 0.749 620 E HN 0.672 nan 8.360 nan 0.000 0.450 621 E N -0.175 120.049 120.200 0.041 0.000 2.106 621 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 621 E C 1.611 178.230 176.600 0.033 0.000 0.984 621 E CA 1.383 57.811 56.400 0.046 0.000 0.806 621 E CB 0.074 29.833 29.700 0.098 0.000 0.750 621 E HN 0.235 nan 8.360 nan 0.000 0.458 622 L N -3.060 118.181 121.223 0.029 0.000 3.259 622 L HA 0.561 4.901 4.340 -0.000 0.000 0.292 622 L C 0.937 177.811 176.870 0.007 0.000 1.219 622 L CA 0.050 54.897 54.840 0.012 0.000 1.035 622 L CB 0.862 42.922 42.059 0.002 0.000 1.424 622 L HN 0.068 nan 8.230 nan 0.000 0.603 623 G N 1.190 109.996 108.800 0.010 0.000 2.225 623 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 623 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 623 G C -0.066 174.836 174.900 0.003 0.000 1.060 623 G CA 0.372 45.475 45.100 0.005 0.000 0.833 623 G HN 0.348 nan 8.290 nan 0.000 0.498 624 I N -0.305 120.269 120.570 0.006 0.000 2.404 624 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 624 I C 0.817 176.937 176.117 0.005 0.000 0.992 624 I CA -1.127 60.176 61.300 0.004 0.000 1.149 624 I CB 1.691 39.692 38.000 0.002 0.000 1.315 624 I HN 0.213 nan 8.210 nan 0.000 0.446 625 R N 4.754 125.255 120.500 0.001 0.000 2.316 625 R HA 0.353 4.693 4.340 -0.000 0.000 0.314 625 R C -0.599 175.701 176.300 0.000 0.000 1.069 625 R CA -0.011 56.087 56.100 -0.004 0.000 0.959 625 R CB 0.669 30.964 30.300 -0.010 0.000 0.987 625 R HN 0.787 nan 8.270 nan 0.000 0.446 626 T N 1.447 116.000 114.554 -0.002 0.000 2.907 626 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 626 T C -0.903 173.786 174.700 -0.019 0.000 1.043 626 T CA -1.139 60.967 62.100 0.010 0.000 1.003 626 T CB 2.041 70.932 68.868 0.039 0.000 1.084 626 T HN 0.442 nan 8.240 nan 0.000 0.483 627 K N 1.042 121.439 120.400 -0.006 0.000 2.443 627 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 627 K C -1.057 175.588 176.600 0.075 0.000 0.972 627 K CA -0.873 55.383 56.287 -0.053 0.000 0.833 627 K CB 2.417 34.781 32.500 -0.228 0.000 1.317 627 K HN 0.722 nan 8.250 nan 0.000 0.441 628 T N 1.017 115.636 114.554 0.108 0.000 2.812 628 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 628 T C -0.456 174.376 174.700 0.220 0.000 0.990 628 T CA -0.592 61.597 62.100 0.148 0.000 0.960 628 T CB 1.448 70.373 68.868 0.095 0.000 0.948 628 T HN 0.192 nan 8.240 nan 0.000 0.438 629 V N 3.825 123.840 119.914 0.168 0.000 2.532 629 V HA 0.719 4.839 4.120 -0.000 0.000 0.295 629 V C 0.792 176.905 176.094 0.032 0.000 1.041 629 V CA -0.718 61.631 62.300 0.082 0.000 0.926 629 V CB 1.762 33.629 31.823 0.073 0.000 0.992 629 V HN 1.087 nan 8.190 nan 0.000 0.457 633 S N 1.200 116.958 115.700 0.096 0.000 2.599 633 S HA 0.571 5.040 4.470 -0.000 0.000 0.287 633 S C 1.097 175.698 174.600 0.002 0.000 1.105 633 S CA 0.313 58.531 58.200 0.030 0.000 0.899 633 S CB 2.204 65.390 63.200 -0.023 0.000 1.100 633 S HN 0.881 nan 8.310 nan 0.000 0.482 634 T N 3.775 118.325 114.554 -0.007 0.000 2.653 634 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 634 T C -1.178 173.505 174.700 -0.027 0.000 1.035 634 T CA 1.915 64.009 62.100 -0.010 0.000 1.154 634 T CB -1.345 67.516 68.868 -0.011 0.000 0.862 634 T HN 0.607 nan 8.240 nan 0.000 0.441 635 P HA -0.078 nan 4.420 nan 0.000 0.216 635 P C 1.886 179.145 177.300 -0.068 0.000 1.150 635 P CA 0.996 64.053 63.100 -0.071 0.000 0.843 635 P CB -0.405 31.230 31.700 -0.108 0.000 0.787 636 V N -1.171 118.701 119.914 -0.071 0.000 2.488 636 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 636 V C 2.240 178.339 176.094 0.008 0.000 1.046 636 V CA 1.491 63.772 62.300 -0.033 0.000 1.053 636 V CB -1.182 30.647 31.823 0.010 0.000 0.679 636 V HN -0.096 nan 8.190 nan 0.000 0.458 637 V N 0.391 120.313 119.914 0.014 0.000 2.392 637 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 637 V C 2.553 178.654 176.094 0.011 0.000 1.059 637 V CA 2.373 64.686 62.300 0.021 0.000 1.051 637 V CB -0.768 31.068 31.823 0.022 0.000 0.658 637 V HN 0.632 nan 8.190 nan 0.000 0.455 638 L N 0.564 121.786 121.223 -0.002 0.000 1.973 638 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 638 L C 2.475 179.342 176.870 -0.005 0.000 1.073 638 L CA 2.546 57.382 54.840 -0.006 0.000 0.746 638 L CB -0.869 41.180 42.059 -0.015 0.000 0.891 638 L HN 0.378 nan 8.230 nan 0.000 0.433 639 E N 0.738 120.930 120.200 -0.013 0.000 2.048 639 E HA -0.146 4.204 4.350 -0.000 0.000 0.202 639 E C 1.225 177.828 176.600 0.005 0.000 1.021 639 E CA 1.208 57.602 56.400 -0.010 0.000 0.825 639 E CB -0.736 28.951 29.700 -0.022 0.000 0.756 639 E HN 0.648 nan 8.360 nan 0.000 0.454 643 K N 1.220 121.628 120.400 0.013 0.000 2.147 643 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 643 K C 1.795 178.406 176.600 0.019 0.000 1.049 643 K CA 1.421 57.717 56.287 0.016 0.000 0.936 643 K CB -0.022 32.490 32.500 0.020 0.000 0.722 643 K HN 0.275 nan 8.250 nan 0.000 0.446 644 A N 1.117 123.950 122.820 0.022 0.000 1.930 644 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 644 A C 2.407 180.001 177.584 0.017 0.000 1.175 644 A CA 1.669 53.720 52.037 0.023 0.000 0.627 644 A CB -0.563 18.453 19.000 0.026 0.000 0.815 644 A HN 0.213 nan 8.150 nan 0.000 0.443 645 S N -0.484 115.224 115.700 0.015 0.000 2.383 645 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 645 S C 1.662 176.268 174.600 0.010 0.000 1.030 645 S CA 1.275 59.482 58.200 0.011 0.000 1.002 645 S CB -0.428 62.778 63.200 0.009 0.000 0.829 645 S HN 0.517 nan 8.310 nan 0.000 0.467 646 L N 0.363 121.593 121.223 0.011 0.000 2.551 646 L HA 0.114 4.453 4.340 -0.000 0.000 0.228 646 L C 1.619 178.495 176.870 0.011 0.000 1.153 646 L CA 0.537 55.383 54.840 0.010 0.000 0.851 646 L CB -0.520 41.545 42.059 0.009 0.000 0.959 646 L HN 0.533 nan 8.230 nan 0.000 0.451 647 G N 0.281 109.089 108.800 0.013 0.000 2.147 647 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 647 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 647 G C 0.218 175.128 174.900 0.016 0.000 1.005 647 G CA -0.334 44.774 45.100 0.013 0.000 0.713 647 G HN 0.208 nan 8.290 nan 0.000 0.515 648 R N 0.285 120.796 120.500 0.019 0.000 2.641 648 R HA 0.471 4.811 4.340 -0.000 0.000 0.269 648 R C 1.175 177.491 176.300 0.027 0.000 1.074 648 R CA 0.222 56.336 56.100 0.023 0.000 1.133 648 R CB 0.157 30.472 30.300 0.025 0.000 1.029 648 R HN 0.427 nan 8.270 nan 0.000 0.488 649 G N 0.880 109.697 108.800 0.029 0.000 2.569 649 G HA2 0.129 4.089 3.960 -0.000 0.000 0.249 649 G HA3 0.129 4.089 3.960 -0.000 0.000 0.249 649 G C 1.032 175.959 174.900 0.046 0.000 1.216 649 G CA -0.622 44.497 45.100 0.032 0.000 0.845 649 G HN 0.450 nan 8.290 nan 0.000 0.568 650 L N 0.299 121.549 121.223 0.045 0.000 1.991 650 L HA -0.167 4.173 4.340 -0.000 0.000 0.221 650 L C 2.662 179.589 176.870 0.096 0.000 1.079 650 L CA 2.151 57.029 54.840 0.063 0.000 0.778 650 L CB -0.599 41.481 42.059 0.035 0.000 0.893 650 L HN 0.636 nan 8.230 nan 0.000 0.437 651 E N -0.370 119.871 120.200 0.067 0.000 2.049 651 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 651 E C 2.009 178.694 176.600 0.142 0.000 1.007 651 E CA 1.808 58.263 56.400 0.091 0.000 0.809 651 E CB -0.434 29.295 29.700 0.048 0.000 0.749 651 E HN 0.720 nan 8.360 nan 0.000 0.450 652 D N -0.150 120.305 120.400 0.092 0.000 2.149 652 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 652 D C 2.078 178.427 176.300 0.082 0.000 0.990 652 D CA 1.177 55.223 54.000 0.078 0.000 0.839 652 D CB -0.112 40.717 40.800 0.049 0.000 0.948 652 D HN 0.155 nan 8.370 nan 0.000 0.460 653 I N -0.511 120.114 120.570 0.092 0.000 2.252 653 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 653 I C 2.067 178.242 176.117 0.097 0.000 1.102 653 I CA 0.891 62.239 61.300 0.080 0.000 1.385 653 I CB -0.532 37.514 38.000 0.077 0.000 1.064 653 I HN 0.139 nan 8.210 nan 0.000 0.414 654 Y N 1.911 122.231 120.300 0.033 0.000 2.128 654 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 654 Y C 2.588 178.515 175.900 0.046 0.000 1.154 654 Y CA 1.804 59.927 58.100 0.040 0.000 1.149 654 Y CB -0.271 38.207 38.460 0.030 0.000 0.976 654 Y HN 0.081 nan 8.280 nan 0.000 0.505 655 Q N -0.048 119.781 119.800 0.048 0.000 2.291 655 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 655 Q C 2.457 178.415 176.000 -0.069 0.000 0.970 655 Q CA 1.524 57.303 55.803 -0.040 0.000 0.876 655 Q CB -0.245 28.546 28.738 0.089 0.000 0.935 655 Q HN 0.452 nan 8.270 nan 0.000 0.455 656 S N -1.101 114.580 115.700 -0.033 0.000 2.355 656 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 656 S C 1.901 176.477 174.600 -0.041 0.000 1.031 656 S CA 1.139 59.325 58.200 -0.024 0.000 0.993 656 S CB -0.359 62.840 63.200 -0.002 0.000 0.859 656 S HN 0.555 nan 8.310 nan 0.000 0.453 657 C N 1.794 121.061 119.300 -0.055 0.000 2.432 657 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 657 C C 2.724 177.736 174.990 0.035 0.000 1.249 657 C CA 0.360 59.368 59.018 -0.018 0.000 1.725 657 C CB -1.267 26.470 27.740 -0.004 0.000 2.028 657 C HN 0.506 nan 8.230 nan 0.000 0.477 658 E N 0.755 120.864 120.200 -0.152 0.000 2.070 658 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 658 E C 2.259 178.899 176.600 0.067 0.000 1.004 658 E CA 1.201 57.546 56.400 -0.091 0.000 0.805 658 E CB -0.626 28.870 29.700 -0.340 0.000 0.744 658 E HN 0.631 nan 8.360 nan 0.000 0.451 659 Q N 0.021 119.819 119.800 -0.004 0.000 2.291 659 Q HA -0.096 4.243 4.340 -0.000 0.000 0.206 659 Q C 2.420 178.426 176.000 0.009 0.000 0.976 659 Q CA 0.548 56.355 55.803 0.006 0.000 0.875 659 Q CB -0.137 28.593 28.738 -0.014 0.000 0.927 659 Q HN 0.359 nan 8.270 nan 0.000 0.450 660 L N -0.918 120.293 121.223 -0.019 0.000 2.017 660 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 660 L C 2.169 178.948 176.870 -0.152 0.000 1.073 660 L CA 1.243 55.998 54.840 -0.141 0.000 0.745 660 L CB -0.672 41.218 42.059 -0.283 0.000 0.894 660 L HN 0.121 nan 8.230 nan 0.000 0.432 661 F N 0.218 120.155 119.950 -0.021 0.000 2.134 661 F HA -0.219 4.308 4.527 0.000 0.000 0.299 661 F C 2.633 178.453 175.800 0.035 0.000 1.097 661 F CA 1.338 59.343 58.000 0.009 0.000 1.264 661 F CB -0.488 38.511 39.000 -0.001 0.000 1.001 661 F HN 0.019 nan 8.300 nan 0.000 0.479 662 E N 0.858 121.163 120.200 0.175 0.000 2.038 662 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 662 E C 1.631 178.266 176.600 0.059 0.000 1.000 662 E CA 1.876 58.311 56.400 0.059 0.000 0.803 662 E CB -0.528 29.163 29.700 -0.015 0.000 0.750 662 E HN 0.453 nan 8.360 nan 0.000 0.448 663 N N -0.214 118.507 118.700 0.034 0.000 2.396 663 N HA -0.091 4.648 4.740 -0.000 0.000 0.180 663 N C 1.480 177.013 175.510 0.039 0.000 1.028 663 N CA 0.705 53.769 53.050 0.024 0.000 0.893 663 N CB 0.000 38.483 38.487 -0.008 0.000 0.967 663 N HN 0.064 nan 8.380 nan 0.000 0.440 664 K N 0.572 120.993 120.400 0.035 0.000 1.969 664 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 664 K C 0.851 177.526 176.600 0.126 0.000 1.048 664 K CA 0.914 57.227 56.287 0.042 0.000 0.948 664 K CB -0.355 32.156 32.500 0.018 0.000 0.726 664 K HN 0.071 nan 8.250 nan 0.000 0.442 665 Y N 0.000 120.312 120.300 0.021 0.000 2.660 665 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 665 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 665 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 665 Y HN 0.000 nan 8.280 nan 0.000 0.758