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 3qik_1_A DATA FIRST_RESID 606 DATA SEQUENCE GKNKQLRNDF KLVENILAKR LLILPQEEDY GFDIEEKNKA VVVKSVQRGS DATA SEQUENCE LAEVAGLQVG RKIYSINEDL VFLRPFSEVE SILNQSFCSR RPLRLLVATK DATA SEQUENCE A 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 606 G HA2 0.000 nan 3.960 nan 0.000 0.244 606 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 606 G C 0.000 174.902 174.900 0.003 0.000 0.946 606 G CA 0.000 45.101 45.100 0.002 0.000 0.502 607 K N -0.175 120.227 120.400 0.003 0.000 2.103 607 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 607 K C 2.109 178.711 176.600 0.004 0.000 1.048 607 K CA 1.596 57.886 56.287 0.004 0.000 0.930 607 K CB -0.312 32.191 32.500 0.004 0.000 0.716 607 K HN 0.349 nan 8.250 nan 0.000 0.444 608 N N 1.172 119.873 118.700 0.001 0.000 2.142 608 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 608 N C 1.699 177.210 175.510 0.001 0.000 1.023 608 N CA 1.074 54.123 53.050 -0.002 0.000 0.852 608 N CB -0.205 38.278 38.487 -0.006 0.000 0.998 608 N HN 0.111 nan 8.380 nan 0.000 0.424 609 K N 1.489 121.891 120.400 0.004 0.000 2.057 609 K HA -0.051 4.267 4.320 -0.003 0.000 0.207 609 K C 1.907 178.516 176.600 0.015 0.000 1.049 609 K CA 1.246 57.538 56.287 0.008 0.000 0.931 609 K CB -0.109 32.395 32.500 0.006 0.000 0.714 609 K HN 0.237 nan 8.250 nan 0.000 0.440 610 Q N -0.137 119.671 119.800 0.013 0.000 2.124 610 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 610 Q C 2.137 178.154 176.000 0.028 0.000 0.977 610 Q CA 1.563 57.376 55.803 0.016 0.000 0.850 610 Q CB -0.132 28.612 28.738 0.011 0.000 0.901 610 Q HN 0.287 nan 8.270 nan 0.000 0.429 611 L N 0.242 121.480 121.223 0.026 0.000 2.012 611 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 611 L C 2.552 179.459 176.870 0.062 0.000 1.073 611 L CA 1.418 56.280 54.840 0.037 0.000 0.748 611 L CB -0.293 41.774 42.059 0.013 0.000 0.891 611 L HN 0.185 nan 8.230 nan 0.000 0.431 612 R N -0.491 120.033 120.500 0.040 0.000 2.081 612 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 612 R C 2.070 178.434 176.300 0.107 0.000 1.131 612 R CA 1.425 57.560 56.100 0.059 0.000 0.960 612 R CB -0.594 29.721 30.300 0.024 0.000 0.856 612 R HN 0.409 nan 8.270 nan 0.000 0.436 613 N N 1.013 119.754 118.700 0.068 0.000 2.084 613 N HA -0.141 4.597 4.740 -0.003 0.000 0.190 613 N C 1.292 176.840 175.510 0.062 0.000 1.030 613 N CA 1.425 54.510 53.050 0.057 0.000 0.849 613 N CB -0.453 38.052 38.487 0.029 0.000 1.012 613 N HN 0.154 nan 8.380 nan 0.000 0.423 614 D N -0.108 120.331 120.400 0.064 0.000 2.144 614 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 614 D C 1.705 178.048 176.300 0.072 0.000 0.984 614 D CA 0.420 54.448 54.000 0.046 0.000 0.834 614 D CB -0.413 40.411 40.800 0.040 0.000 0.955 614 D HN 0.193 nan 8.370 nan 0.000 0.465 615 F N 1.839 121.782 119.950 -0.012 0.000 2.051 615 F HA -0.170 4.355 4.527 -0.002 0.000 0.296 615 F C 2.091 177.887 175.800 -0.006 0.000 1.122 615 F CA 1.524 59.520 58.000 -0.007 0.000 1.201 615 F CB -0.004 38.995 39.000 -0.002 0.000 0.978 615 F HN -0.204 nan 8.300 nan 0.000 0.472 616 K N -0.155 120.329 120.400 0.140 0.000 2.074 616 K HA -0.236 4.083 4.320 -0.003 0.000 0.209 616 K C 1.940 178.503 176.600 -0.062 0.000 1.048 616 K CA 1.813 58.118 56.287 0.030 0.000 0.926 616 K CB -0.707 31.841 32.500 0.080 0.000 0.713 616 K HN 0.271 nan 8.250 nan 0.000 0.444 617 L N 0.867 122.065 121.223 -0.042 0.000 1.994 617 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 617 L C 2.071 178.886 176.870 -0.092 0.000 1.071 617 L CA 1.520 56.327 54.840 -0.054 0.000 0.745 617 L CB -0.387 41.649 42.059 -0.038 0.000 0.892 617 L HN -0.079 nan 8.230 nan 0.000 0.431 618 V N -0.167 119.669 119.914 -0.130 0.000 2.270 618 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 618 V C 2.590 178.575 176.094 -0.182 0.000 1.043 618 V CA 1.803 64.013 62.300 -0.150 0.000 1.014 618 V CB -0.698 31.028 31.823 -0.161 0.000 0.645 618 V HN 0.446 nan 8.190 nan 0.000 0.447 619 E N 0.313 120.318 120.200 -0.325 0.000 2.204 619 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 619 E C 1.763 178.252 176.600 -0.184 0.000 0.989 619 E CA 1.288 57.484 56.400 -0.339 0.000 0.824 619 E CB -0.319 28.992 29.700 -0.648 0.000 0.756 619 E HN 0.725 nan 8.360 nan 0.000 0.477 620 N N -0.850 117.765 118.700 -0.142 0.000 2.463 620 N HA 0.079 4.817 4.740 -0.003 0.000 0.183 620 N C 1.384 176.864 175.510 -0.051 0.000 1.064 620 N CA 0.155 53.158 53.050 -0.077 0.000 0.879 620 N CB 0.705 39.158 38.487 -0.055 0.000 1.148 620 N HN -0.002 nan 8.380 nan 0.000 0.451 621 I N -0.108 120.432 120.570 -0.050 0.000 3.366 621 I HA 0.130 4.298 4.170 -0.003 0.000 0.267 621 I C 1.444 177.551 176.117 -0.016 0.000 1.149 621 I CA 0.695 61.978 61.300 -0.029 0.000 1.436 621 I CB -0.637 37.347 38.000 -0.026 0.000 1.379 621 I HN 0.048 nan 8.210 nan 0.000 0.460 622 L N 0.356 121.568 121.223 -0.017 0.000 2.446 622 L HA 0.296 4.635 4.340 -0.003 0.000 0.219 622 L C 0.765 177.688 176.870 0.089 0.000 1.116 622 L CA 0.130 54.983 54.840 0.020 0.000 0.844 622 L CB -0.026 42.022 42.059 -0.018 0.000 0.970 622 L HN 0.182 nan 8.230 nan 0.000 0.457 623 A N 0.311 123.161 122.820 0.051 0.000 2.588 623 A HA 0.719 5.038 4.320 -0.003 0.000 0.290 623 A C -1.409 176.180 177.584 0.009 0.000 1.136 623 A CA -0.652 51.436 52.037 0.084 0.000 0.681 623 A CB 1.652 20.760 19.000 0.180 0.000 1.282 623 A HN 0.083 nan 8.150 nan 0.000 0.421 624 K N 0.255 120.656 120.400 0.002 0.000 2.512 624 K HA 0.734 5.052 4.320 -0.003 0.000 0.263 624 K C -1.170 175.417 176.600 -0.022 0.000 0.966 624 K CA -1.030 55.243 56.287 -0.023 0.000 0.851 624 K CB 1.755 34.237 32.500 -0.029 0.000 1.395 624 K HN 0.506 nan 8.250 nan 0.000 0.440 625 R N 2.005 122.490 120.500 -0.025 0.000 2.265 625 R HA 0.444 4.783 4.340 -0.003 0.000 0.319 625 R C -0.568 175.717 176.300 -0.024 0.000 1.006 625 R CA -0.620 55.468 56.100 -0.019 0.000 0.880 625 R CB 0.570 30.865 30.300 -0.009 0.000 1.077 625 R HN 0.567 nan 8.270 nan 0.000 0.454 626 L N 3.218 124.420 121.223 -0.035 0.000 2.319 626 L HA 0.652 4.990 4.340 -0.003 0.000 0.267 626 L C -0.441 176.413 176.870 -0.027 0.000 1.011 626 L CA -1.150 53.667 54.840 -0.039 0.000 0.818 626 L CB 1.923 43.938 42.059 -0.073 0.000 1.316 626 L HN 0.381 nan 8.230 nan 0.000 0.432 627 L N 2.530 123.747 121.223 -0.009 0.000 2.409 627 L HA 0.635 4.973 4.340 -0.003 0.000 0.272 627 L C -1.408 175.484 176.870 0.037 0.000 0.980 627 L CA -0.161 54.685 54.840 0.010 0.000 0.826 627 L CB 1.800 43.872 42.059 0.021 0.000 1.268 627 L HN 0.475 nan 8.230 nan 0.000 0.407 628 I N 5.548 126.156 120.570 0.064 0.000 2.436 628 I HA 0.358 4.527 4.170 -0.003 0.000 0.289 628 I C -0.491 175.780 176.117 0.257 0.000 1.010 628 I CA -0.569 60.822 61.300 0.152 0.000 1.098 628 I CB 1.912 40.035 38.000 0.204 0.000 1.266 628 I HN 0.487 nan 8.210 nan 0.000 0.434 629 L N 7.224 128.591 121.223 0.240 0.000 2.418 629 L HA 0.421 4.760 4.340 -0.003 0.000 0.265 629 L C -2.046 175.009 176.870 0.309 0.000 1.143 629 L CA -1.689 53.302 54.840 0.251 0.000 0.809 629 L CB 0.812 42.955 42.059 0.140 0.000 1.124 629 L HN 0.276 nan 8.230 nan 0.000 0.456 630 P HA 0.147 nan 4.420 nan 0.000 0.275 630 P C -1.171 176.162 177.300 0.055 0.000 1.227 630 P CA -0.271 62.814 63.100 -0.025 0.000 0.781 630 P CB 1.362 32.970 31.700 -0.153 0.000 0.906 631 Q N 0.787 120.631 119.800 0.074 0.000 3.083 631 Q HA 0.190 4.528 4.340 -0.003 0.000 0.197 631 Q C 1.655 177.727 176.000 0.120 0.000 1.107 631 Q CA -0.545 55.300 55.803 0.070 0.000 0.675 631 Q CB 0.171 28.930 28.738 0.036 0.000 3.807 631 Q HN 0.351 nan 8.270 nan 0.000 0.357 632 E N 0.628 120.864 120.200 0.059 0.000 2.015 632 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 632 E C 1.449 178.141 176.600 0.154 0.000 0.991 632 E CA 1.529 57.975 56.400 0.077 0.000 0.802 632 E CB 0.200 29.913 29.700 0.022 0.000 0.759 632 E HN 0.373 nan 8.360 nan 0.000 0.447 633 E N 0.089 120.255 120.200 -0.057 0.000 2.514 633 E HA 0.054 4.402 4.350 -0.003 0.000 0.215 633 E C -0.339 175.596 176.600 -1.108 0.000 0.946 633 E CA 0.576 56.821 56.400 -0.259 0.000 1.038 633 E CB 0.565 30.156 29.700 -0.182 0.000 1.069 633 E HN 0.478 nan 8.360 nan 0.000 0.503 634 D N -2.185 117.501 120.400 -1.189 0.000 3.182 634 D HA 0.071 4.710 4.640 -0.003 0.000 0.352 634 D C -0.362 175.508 176.300 -0.716 0.000 1.421 634 D CA -0.742 52.428 54.000 -1.383 0.000 0.912 634 D CB -0.445 39.911 40.800 -0.740 0.000 1.461 634 D HN 0.006 nan 8.370 nan 0.000 0.548 635 Y N 0.103 120.208 120.300 -0.325 0.000 2.493 635 Y HA 0.483 5.031 4.550 -0.003 0.000 0.275 635 Y C 1.770 177.708 175.900 0.062 0.000 1.183 635 Y CA 0.432 58.510 58.100 -0.036 0.000 1.258 635 Y CB 0.417 38.917 38.460 0.067 0.000 1.108 635 Y HN 0.783 nan 8.280 nan 0.000 0.521 636 G N 0.462 109.288 108.800 0.043 0.000 2.137 636 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.237 636 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.237 636 G C -0.208 174.826 174.900 0.224 0.000 1.002 636 G CA 0.318 45.483 45.100 0.109 0.000 0.702 636 G HN 0.459 nan 8.290 nan 0.000 0.515 637 F N -1.976 117.989 119.950 0.025 0.000 2.741 637 F HA 0.840 5.365 4.527 -0.004 0.000 0.313 637 F C -1.214 174.594 175.800 0.013 0.000 1.153 637 F CA -1.658 56.353 58.000 0.018 0.000 0.931 637 F CB 1.178 40.193 39.000 0.025 0.000 1.335 637 F HN -0.006 nan 8.300 nan 0.000 0.460 638 D N 1.177 121.690 120.400 0.188 0.000 2.490 638 D HA 0.670 5.309 4.640 -0.003 0.000 0.232 638 D C -1.020 175.430 176.300 0.251 0.000 1.053 638 D CA -0.279 53.763 54.000 0.070 0.000 0.914 638 D CB 2.602 43.434 40.800 0.052 0.000 1.431 638 D HN 0.817 nan 8.370 nan 0.000 0.483 639 I N -1.526 119.165 120.570 0.201 0.000 2.846 639 I HA 0.738 4.907 4.170 -0.003 0.000 0.307 639 I C -0.582 175.714 176.117 0.298 0.000 1.053 639 I CA -0.783 60.682 61.300 0.276 0.000 1.050 639 I CB 2.346 40.543 38.000 0.328 0.000 1.239 639 I HN 0.302 nan 8.210 nan 0.000 0.439 640 E N 2.085 122.417 120.200 0.220 0.000 2.433 640 E HA 0.433 4.782 4.350 -0.003 0.000 0.278 640 E C -1.651 174.794 176.600 -0.258 0.000 0.976 640 E CA -0.943 55.466 56.400 0.015 0.000 0.793 640 E CB 2.099 31.784 29.700 -0.024 0.000 1.311 640 E HN 0.741 nan 8.360 nan 0.000 0.460 641 E N 0.135 119.929 120.200 -0.677 0.000 2.249 641 E HA 0.510 4.859 4.350 -0.003 0.000 0.280 641 E C -1.198 175.246 176.600 -0.260 0.000 1.016 641 E CA -0.351 55.708 56.400 -0.568 0.000 0.830 641 E CB 1.143 30.353 29.700 -0.816 0.000 1.081 641 E HN 0.527 nan 8.360 nan 0.000 0.395 642 K N 2.128 122.440 120.400 -0.147 0.000 2.513 642 K HA 0.574 4.892 4.320 -0.003 0.000 0.251 642 K C 0.184 176.753 176.600 -0.051 0.000 0.939 642 K CA 0.223 56.459 56.287 -0.084 0.000 0.793 642 K CB 0.156 32.621 32.500 -0.059 0.000 1.241 642 K HN 0.996 nan 8.250 nan 0.000 0.431 643 N N -0.183 118.493 118.700 -0.040 0.000 1.194 643 N HA -0.232 4.506 4.740 -0.003 0.000 0.131 643 N C 1.482 176.982 175.510 -0.016 0.000 0.688 643 N CA 3.994 57.031 53.050 -0.021 0.000 0.927 643 N CB -1.533 36.950 38.487 -0.006 0.000 1.224 643 N HN 2.184 nan 8.380 nan 0.000 0.529 644 K N -0.125 120.282 120.400 0.011 0.000 2.440 644 K HA 0.831 5.150 4.320 -0.003 0.000 0.206 644 K C 0.663 177.305 176.600 0.071 0.000 1.025 644 K CA 1.447 57.757 56.287 0.038 0.000 1.135 644 K CB -0.310 32.226 32.500 0.060 0.000 0.856 644 K HN 2.084 nan 8.250 nan 0.000 0.502 645 A N -0.107 122.741 122.820 0.047 0.000 2.337 645 A HA 0.765 5.083 4.320 -0.003 0.000 0.331 645 A C -0.493 177.122 177.584 0.051 0.000 1.137 645 A CA -0.511 51.573 52.037 0.078 0.000 0.807 645 A CB 1.647 20.689 19.000 0.069 0.000 1.250 645 A HN 0.223 nan 8.150 nan 0.000 0.468 646 V N 1.791 121.765 119.914 0.101 0.000 2.439 646 V HA 0.534 4.653 4.120 -0.003 0.000 0.282 646 V C 0.169 176.297 176.094 0.056 0.000 1.039 646 V CA -0.097 62.283 62.300 0.135 0.000 0.913 646 V CB 0.974 32.941 31.823 0.241 0.000 0.983 646 V HN 1.087 nan 8.190 nan 0.000 0.460 647 V N 3.279 123.222 119.914 0.049 0.000 3.040 647 V HA 0.696 4.815 4.120 -0.003 0.000 0.312 647 V C -0.381 175.743 176.094 0.051 0.000 1.115 647 V CA -0.908 61.395 62.300 0.005 0.000 0.998 647 V CB 2.134 33.942 31.823 -0.026 0.000 1.042 647 V HN 0.443 nan 8.190 nan 0.000 0.433 648 V N 3.020 122.941 119.914 0.012 0.000 2.479 648 V HA 0.205 4.323 4.120 -0.003 0.000 0.281 648 V C 1.389 177.520 176.094 0.063 0.000 1.031 648 V CA 0.575 62.907 62.300 0.055 0.000 1.038 648 V CB 0.404 32.202 31.823 -0.042 0.000 0.981 648 V HN 1.118 nan 8.190 nan 0.000 0.478 649 K N 3.521 123.987 120.400 0.110 0.000 2.098 649 K HA 0.048 4.366 4.320 -0.003 0.000 0.203 649 K C 0.614 177.253 176.600 0.065 0.000 1.051 649 K CA 1.055 57.387 56.287 0.075 0.000 0.957 649 K CB 0.338 32.890 32.500 0.085 0.000 0.738 649 K HN 0.840 nan 8.250 nan 0.000 0.447 650 S N -0.731 115.028 115.700 0.097 0.000 2.537 650 S HA 0.491 4.959 4.470 -0.003 0.000 0.271 650 S C -1.091 173.582 174.600 0.120 0.000 1.148 650 S CA -1.138 57.110 58.200 0.080 0.000 0.868 650 S CB 2.249 65.485 63.200 0.060 0.000 1.115 650 S HN -0.124 nan 8.310 nan 0.000 0.461 651 V N 1.488 121.453 119.914 0.086 0.000 2.487 651 V HA 0.482 4.600 4.120 -0.003 0.000 0.298 651 V C -0.052 176.085 176.094 0.072 0.000 1.028 651 V CA -0.694 61.667 62.300 0.102 0.000 0.860 651 V CB 1.796 33.654 31.823 0.058 0.000 0.991 651 V HN 0.927 nan 8.190 nan 0.000 0.427 652 Q N 2.015 121.863 119.800 0.080 0.000 2.271 652 Q HA 0.130 4.468 4.340 -0.003 0.000 0.273 652 Q C 0.495 176.520 176.000 0.041 0.000 1.051 652 Q CA -0.095 55.738 55.803 0.049 0.000 0.901 652 Q CB 0.786 29.549 28.738 0.042 0.000 1.174 652 Q HN 0.637 nan 8.270 nan 0.000 0.385 653 R N 1.084 121.601 120.500 0.028 0.000 2.538 653 R HA 0.330 4.669 4.340 -0.003 0.000 0.282 653 R C 1.690 178.004 176.300 0.023 0.000 1.009 653 R CA 1.204 57.317 56.100 0.022 0.000 1.063 653 R CB -0.275 30.034 30.300 0.015 0.000 0.945 653 R HN 1.374 nan 8.270 nan 0.000 0.414 654 G N 1.769 110.582 108.800 0.023 0.000 2.179 654 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.260 654 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.260 654 G C 0.300 175.218 174.900 0.030 0.000 0.977 654 G CA 0.587 45.701 45.100 0.023 0.000 0.641 654 G HN 1.279 nan 8.290 nan 0.000 0.533 655 S N -0.390 115.334 115.700 0.040 0.000 2.624 655 S HA 0.636 5.105 4.470 -0.003 0.000 0.263 655 S C 1.609 176.246 174.600 0.062 0.000 1.287 655 S CA -0.131 58.102 58.200 0.054 0.000 0.990 655 S CB 1.197 64.440 63.200 0.072 0.000 0.950 655 S HN 0.426 nan 8.310 nan 0.000 0.561 656 L N 0.614 121.884 121.223 0.078 0.000 2.265 656 L HA -0.048 4.291 4.340 -0.003 0.000 0.215 656 L C 2.881 179.808 176.870 0.095 0.000 1.117 656 L CA 1.189 56.080 54.840 0.085 0.000 0.782 656 L CB -1.043 41.077 42.059 0.103 0.000 0.914 656 L HN 0.927 nan 8.230 nan 0.000 0.441 657 A N 0.074 122.968 122.820 0.124 0.000 1.898 657 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 657 A C 2.299 179.904 177.584 0.035 0.000 1.181 657 A CA 1.681 53.783 52.037 0.109 0.000 0.620 657 A CB -0.368 18.756 19.000 0.207 0.000 0.819 657 A HN 0.463 nan 8.150 nan 0.000 0.442 658 E N -0.039 120.186 120.200 0.041 0.000 2.028 658 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 658 E C 1.869 178.476 176.600 0.011 0.000 0.988 658 E CA 1.505 57.915 56.400 0.017 0.000 0.799 658 E CB -0.202 29.512 29.700 0.023 0.000 0.755 658 E HN 0.248 nan 8.360 nan 0.000 0.447 659 V N 1.550 121.478 119.914 0.022 0.000 2.317 659 V HA -0.350 3.769 4.120 -0.003 0.000 0.251 659 V C 2.484 178.585 176.094 0.012 0.000 1.065 659 V CA 2.114 64.425 62.300 0.019 0.000 1.049 659 V CB -0.898 30.943 31.823 0.029 0.000 0.651 659 V HN 0.495 nan 8.190 nan 0.000 0.450 660 A N -1.100 121.728 122.820 0.013 0.000 2.066 660 A HA 0.301 4.620 4.320 -0.003 0.000 0.218 660 A C 1.982 179.553 177.584 -0.021 0.000 1.157 660 A CA 1.504 53.542 52.037 0.001 0.000 0.670 660 A CB -0.340 18.662 19.000 0.004 0.000 0.804 660 A HN 1.396 nan 8.150 nan 0.000 0.453 661 G N -2.232 106.550 108.800 -0.029 0.000 2.148 661 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.157 661 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.157 661 G C -0.137 174.722 174.900 -0.068 0.000 1.012 661 G CA -0.009 45.067 45.100 -0.040 0.000 0.677 661 G HN 0.707 nan 8.290 nan 0.000 0.506 662 L N 1.055 122.222 121.223 -0.093 0.000 2.331 662 L HA 0.726 5.064 4.340 -0.003 0.000 0.278 662 L C 0.231 177.034 176.870 -0.112 0.000 1.106 662 L CA 0.074 54.822 54.840 -0.154 0.000 0.824 662 L CB 0.985 42.882 42.059 -0.270 0.000 1.142 662 L HN 0.312 nan 8.230 nan 0.000 0.443 663 Q N 3.153 122.887 119.800 -0.111 0.000 2.353 663 Q HA 0.532 4.870 4.340 -0.003 0.000 0.268 663 Q C -0.850 175.107 176.000 -0.071 0.000 1.045 663 Q CA -0.973 54.787 55.803 -0.073 0.000 0.811 663 Q CB 2.260 30.963 28.738 -0.059 0.000 1.305 663 Q HN 0.623 nan 8.270 nan 0.000 0.447 664 V N 0.251 120.141 119.914 -0.040 0.000 2.814 664 V HA 0.330 4.449 4.120 -0.003 0.000 0.307 664 V C 1.244 177.317 176.094 -0.033 0.000 1.089 664 V CA 0.826 63.111 62.300 -0.024 0.000 1.212 664 V CB -0.149 31.672 31.823 -0.005 0.000 0.912 664 V HN 1.062 nan 8.190 nan 0.000 0.497 665 G N 2.768 111.550 108.800 -0.031 0.000 2.225 665 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.254 665 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.254 665 G C 0.377 175.241 174.900 -0.059 0.000 0.988 665 G CA 0.223 45.301 45.100 -0.036 0.000 0.625 665 G HN 0.852 nan 8.290 nan 0.000 0.527 666 R N 0.954 121.403 120.500 -0.084 0.000 2.539 666 R HA 0.423 4.761 4.340 -0.003 0.000 0.275 666 R C 0.638 176.837 176.300 -0.168 0.000 1.077 666 R CA -0.208 55.816 56.100 -0.126 0.000 1.097 666 R CB 0.518 30.733 30.300 -0.142 0.000 1.018 666 R HN 0.405 nan 8.270 nan 0.000 0.483 667 K N 1.874 122.123 120.400 -0.252 0.000 2.237 667 K HA 0.297 4.615 4.320 -0.003 0.000 0.270 667 K C 0.215 176.533 176.600 -0.470 0.000 1.015 667 K CA -0.066 56.015 56.287 -0.343 0.000 0.949 667 K CB 0.652 32.880 32.500 -0.453 0.000 0.976 667 K HN 0.394 nan 8.250 nan 0.000 0.472 668 I N 3.197 123.588 120.570 -0.298 0.000 2.339 668 I HA 0.091 4.259 4.170 -0.003 0.000 0.290 668 I C -0.048 176.002 176.117 -0.112 0.000 0.994 668 I CA -0.449 60.728 61.300 -0.206 0.000 1.191 668 I CB 0.737 38.706 38.000 -0.052 0.000 1.343 668 I HN 0.645 nan 8.210 nan 0.000 0.458 669 Y N 3.250 123.573 120.300 0.038 0.000 2.436 669 Y HA 0.096 4.644 4.550 -0.003 0.000 0.288 669 Y C 1.252 177.198 175.900 0.077 0.000 1.112 669 Y CA -0.294 57.848 58.100 0.069 0.000 1.220 669 Y CB 0.226 38.715 38.460 0.049 0.000 1.073 669 Y HN 0.591 nan 8.280 nan 0.000 0.552 670 S N -0.750 115.063 115.700 0.187 0.000 2.550 670 S HA 0.647 5.115 4.470 -0.003 0.000 0.270 670 S C -1.233 173.405 174.600 0.063 0.000 1.145 670 S CA -0.863 57.406 58.200 0.114 0.000 0.852 670 S CB 1.351 64.614 63.200 0.105 0.000 1.119 670 S HN 0.040 nan 8.310 nan 0.000 0.465 671 I N 2.539 123.135 120.570 0.043 0.000 2.382 671 I HA 0.423 4.592 4.170 -0.003 0.000 0.286 671 I C -0.310 175.814 176.117 0.013 0.000 1.002 671 I CA -0.706 60.606 61.300 0.020 0.000 1.135 671 I CB 1.272 39.283 38.000 0.019 0.000 1.288 671 I HN 0.802 nan 8.210 nan 0.000 0.448 672 N N 5.258 123.961 118.700 0.006 0.000 2.708 672 N HA -0.232 4.507 4.740 -0.003 0.000 0.249 672 N C 0.005 175.526 175.510 0.019 0.000 1.097 672 N CA 1.375 54.431 53.050 0.010 0.000 0.710 672 N CB -0.958 37.532 38.487 0.006 0.000 1.032 672 N HN 0.842 nan 8.380 nan 0.000 0.551 673 E N -2.494 117.724 120.200 0.029 0.000 3.181 673 E HA -0.245 4.103 4.350 -0.003 0.000 0.293 673 E C -0.599 176.018 176.600 0.028 0.000 0.936 673 E CA 1.067 57.489 56.400 0.037 0.000 0.975 673 E CB -1.119 28.604 29.700 0.038 0.000 1.496 673 E HN 0.648 nan 8.360 nan 0.000 0.429 674 D N 0.483 120.895 120.400 0.020 0.000 2.349 674 D HA 0.349 4.987 4.640 -0.003 0.000 0.232 674 D C -0.137 176.168 176.300 0.010 0.000 1.071 674 D CA -0.451 53.551 54.000 0.004 0.000 0.832 674 D CB 0.811 41.608 40.800 -0.006 0.000 1.086 674 D HN 0.051 nan 8.370 nan 0.000 0.504 675 L N 3.986 125.203 121.223 -0.010 0.000 2.490 675 L HA 0.056 4.394 4.340 -0.003 0.000 0.274 675 L C 1.386 178.237 176.870 -0.033 0.000 1.201 675 L CA -0.446 54.397 54.840 0.005 0.000 0.869 675 L CB 1.134 43.163 42.059 -0.051 0.000 1.123 675 L HN 0.455 nan 8.230 nan 0.000 0.484 676 V N 3.445 123.406 119.914 0.079 0.000 2.488 676 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 676 V C 1.738 177.886 176.094 0.090 0.000 1.046 676 V CA 1.673 64.028 62.300 0.091 0.000 1.053 676 V CB -0.559 31.361 31.823 0.162 0.000 0.679 676 V HN 0.870 nan 8.190 nan 0.000 0.458 677 F N 0.164 120.168 119.950 0.092 0.000 2.333 677 F HA -0.041 4.485 4.527 -0.003 0.000 0.300 677 F C 1.665 177.501 175.800 0.060 0.000 1.083 677 F CA 1.337 59.385 58.000 0.080 0.000 1.395 677 F CB -0.875 38.168 39.000 0.072 0.000 1.056 677 F HN 0.077 nan 8.300 nan 0.000 0.529 678 L N 0.177 121.005 121.223 -0.659 0.000 2.610 678 L HA 0.140 4.478 4.340 -0.003 0.000 0.232 678 L C 0.688 177.462 176.870 -0.160 0.000 1.149 678 L CA 0.428 54.981 54.840 -0.478 0.000 0.872 678 L CB -0.422 41.303 42.059 -0.557 0.000 0.992 678 L HN 0.084 nan 8.230 nan 0.000 0.447 679 R N -0.049 120.408 120.500 -0.071 0.000 2.807 679 R HA 0.429 4.768 4.340 -0.003 0.000 0.276 679 R C -2.422 173.907 176.300 0.048 0.000 0.979 679 R CA -1.862 54.229 56.100 -0.014 0.000 0.928 679 R CB 1.303 31.591 30.300 -0.021 0.000 1.191 679 R HN -0.221 nan 8.270 nan 0.000 0.471 680 P HA -0.017 nan 4.420 nan 0.000 0.272 680 P C 0.305 177.683 177.300 0.130 0.000 1.223 680 P CA -0.201 62.956 63.100 0.096 0.000 0.784 680 P CB 0.488 32.230 31.700 0.069 0.000 0.923 681 F N 2.793 122.759 119.950 0.026 0.000 2.147 681 F HA -0.281 4.245 4.527 -0.000 0.000 0.301 681 F C 2.356 178.168 175.800 0.021 0.000 1.084 681 F CA 2.551 60.567 58.000 0.027 0.000 1.268 681 F CB -0.837 38.180 39.000 0.027 0.000 1.009 681 F HN 0.370 nan 8.300 nan 0.000 0.486 682 S N -0.604 115.082 115.700 -0.024 0.000 2.382 682 S HA -0.229 4.240 4.470 -0.003 0.000 0.228 682 S C 1.863 176.380 174.600 -0.138 0.000 1.027 682 S CA 1.397 59.528 58.200 -0.115 0.000 0.991 682 S CB -0.841 62.357 63.200 -0.003 0.000 0.823 682 S HN 0.637 nan 8.310 nan 0.000 0.469 683 E N 0.732 120.884 120.200 -0.080 0.000 2.150 683 E HA -0.047 4.301 4.350 -0.003 0.000 0.193 683 E C 2.090 178.632 176.600 -0.097 0.000 0.985 683 E CA 1.112 57.471 56.400 -0.068 0.000 0.814 683 E CB -0.291 29.389 29.700 -0.034 0.000 0.752 683 E HN 0.418 nan 8.360 nan 0.000 0.466 684 V N 1.588 121.420 119.914 -0.136 0.000 2.358 684 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 684 V C 1.994 177.966 176.094 -0.202 0.000 1.047 684 V CA 1.800 64.018 62.300 -0.137 0.000 1.035 684 V CB -0.430 31.335 31.823 -0.097 0.000 0.658 684 V HN 0.241 nan 8.190 nan 0.000 0.452 685 E N 0.334 120.315 120.200 -0.365 0.000 2.051 685 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 685 E C 2.392 178.901 176.600 -0.153 0.000 0.991 685 E CA 1.667 57.882 56.400 -0.308 0.000 0.799 685 E CB -0.264 29.196 29.700 -0.401 0.000 0.748 685 E HN 0.544 nan 8.360 nan 0.000 0.449 686 S N 1.026 116.652 115.700 -0.123 0.000 2.382 686 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 686 S C 2.067 176.650 174.600 -0.029 0.000 1.027 686 S CA 0.825 58.989 58.200 -0.060 0.000 0.991 686 S CB -0.218 62.953 63.200 -0.049 0.000 0.823 686 S HN 0.202 nan 8.310 nan 0.000 0.469 687 I N 1.275 121.823 120.570 -0.037 0.000 2.163 687 I HA -0.200 3.968 4.170 -0.003 0.000 0.243 687 I C 2.192 178.319 176.117 0.017 0.000 1.085 687 I CA 1.185 62.479 61.300 -0.010 0.000 1.347 687 I CB -0.352 37.638 38.000 -0.017 0.000 1.044 687 I HN 0.247 nan 8.210 nan 0.000 0.408 688 L N 0.318 121.541 121.223 0.001 0.000 2.017 688 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 688 L C 2.352 179.300 176.870 0.129 0.000 1.073 688 L CA 1.354 56.218 54.840 0.041 0.000 0.745 688 L CB -0.679 41.364 42.059 -0.028 0.000 0.894 688 L HN 0.325 nan 8.230 nan 0.000 0.432 689 N N -0.211 118.527 118.700 0.063 0.000 2.120 689 N HA -0.247 4.491 4.740 -0.003 0.000 0.188 689 N C 1.755 177.354 175.510 0.149 0.000 1.024 689 N CA 1.192 54.304 53.050 0.102 0.000 0.852 689 N CB -0.253 38.252 38.487 0.031 0.000 1.003 689 N HN 0.397 nan 8.380 nan 0.000 0.424 690 Q N 0.329 120.184 119.800 0.091 0.000 2.084 690 Q HA -0.087 4.251 4.340 -0.003 0.000 0.202 690 Q C 2.053 178.115 176.000 0.102 0.000 0.978 690 Q CA 1.556 57.403 55.803 0.073 0.000 0.844 690 Q CB -0.177 28.584 28.738 0.038 0.000 0.898 690 Q HN 0.230 nan 8.270 nan 0.000 0.426 691 S N -0.550 115.239 115.700 0.148 0.000 2.370 691 S HA -0.186 4.282 4.470 -0.003 0.000 0.226 691 S C 1.587 176.368 174.600 0.302 0.000 1.033 691 S CA 1.315 59.635 58.200 0.199 0.000 1.011 691 S CB -0.516 62.796 63.200 0.188 0.000 0.852 691 S HN 0.577 nan 8.310 nan 0.000 0.457 692 F N 1.787 121.878 119.950 0.234 0.000 2.113 692 F HA -0.076 4.450 4.527 -0.002 0.000 0.297 692 F C 2.474 178.247 175.800 -0.045 0.000 1.103 692 F CA 1.392 59.399 58.000 0.011 0.000 1.248 692 F CB -0.967 37.953 39.000 -0.133 0.000 0.999 692 F HN 0.304 nan 8.300 nan 0.000 0.475 693 C N 0.368 119.616 119.300 -0.088 0.000 2.411 693 C HA -0.152 4.307 4.460 -0.003 0.000 0.279 693 C C 3.008 177.867 174.990 -0.217 0.000 1.288 693 C CA 1.438 60.342 59.018 -0.190 0.000 1.764 693 C CB -1.818 25.908 27.740 -0.024 0.000 1.974 693 C HN 0.685 nan 8.230 nan 0.000 0.498 694 S N -0.448 115.175 115.700 -0.127 0.000 2.603 694 S HA 0.033 4.501 4.470 -0.003 0.000 0.220 694 S C 0.822 175.352 174.600 -0.117 0.000 0.967 694 S CA 0.173 58.319 58.200 -0.091 0.000 0.920 694 S CB -0.280 62.907 63.200 -0.022 0.000 0.773 694 S HN 0.529 nan 8.310 nan 0.000 0.529 695 R N 0.744 121.111 120.500 -0.223 0.000 3.627 695 R HA -0.115 4.223 4.340 -0.003 0.000 0.281 695 R C -0.502 175.779 176.300 -0.032 0.000 1.140 695 R CA 0.582 56.553 56.100 -0.214 0.000 0.761 695 R CB -2.378 27.787 30.300 -0.226 0.000 1.181 695 R HN 0.637 nan 8.270 nan 0.000 0.472 696 R N 0.651 121.188 120.500 0.063 0.000 2.500 696 R HA 0.292 4.630 4.340 -0.003 0.000 0.275 696 R C -1.979 174.444 176.300 0.205 0.000 1.051 696 R CA -1.822 54.341 56.100 0.104 0.000 1.088 696 R CB 0.524 30.875 30.300 0.085 0.000 1.063 696 R HN -0.163 nan 8.270 nan 0.000 0.511 697 P HA -0.080 nan 4.420 nan 0.000 0.264 697 P C -0.971 176.382 177.300 0.089 0.000 1.183 697 P CA 0.011 63.202 63.100 0.151 0.000 0.763 697 P CB 0.418 32.169 31.700 0.085 0.000 0.807 698 L N 4.887 126.113 121.223 0.006 0.000 2.272 698 L HA 0.348 4.686 4.340 -0.003 0.000 0.289 698 L C 0.037 176.856 176.870 -0.086 0.000 1.032 698 L CA -0.099 54.623 54.840 -0.196 0.000 0.810 698 L CB 0.347 42.001 42.059 -0.676 0.000 1.205 698 L HN 0.243 nan 8.230 nan 0.000 0.422 699 R N 6.070 126.538 120.500 -0.053 0.000 2.338 699 R HA 0.685 5.023 4.340 -0.003 0.000 0.317 699 R C -1.298 174.984 176.300 -0.030 0.000 0.968 699 R CA -0.641 55.444 56.100 -0.027 0.000 0.849 699 R CB 1.295 31.594 30.300 -0.002 0.000 1.128 699 R HN 0.594 nan 8.270 nan 0.000 0.448 700 L N 3.625 124.826 121.223 -0.036 0.000 2.381 700 L HA 0.472 4.810 4.340 -0.003 0.000 0.268 700 L C -1.043 175.814 176.870 -0.021 0.000 0.997 700 L CA -1.265 53.551 54.840 -0.039 0.000 0.818 700 L CB 2.045 44.046 42.059 -0.097 0.000 1.310 700 L HN 0.334 nan 8.230 nan 0.000 0.416 701 L N 3.705 124.936 121.223 0.013 0.000 2.272 701 L HA 0.623 4.961 4.340 -0.003 0.000 0.289 701 L C -0.712 176.167 176.870 0.015 0.000 1.032 701 L CA -0.084 54.783 54.840 0.044 0.000 0.810 701 L CB 1.504 43.629 42.059 0.111 0.000 1.205 701 L HN 0.273 nan 8.230 nan 0.000 0.422 702 V N 4.492 124.383 119.914 -0.037 0.000 2.769 702 V HA 0.737 4.855 4.120 -0.003 0.000 0.312 702 V C 0.292 176.308 176.094 -0.130 0.000 1.061 702 V CA -0.788 61.419 62.300 -0.156 0.000 0.931 702 V CB 1.665 33.391 31.823 -0.163 0.000 1.010 702 V HN 0.958 nan 8.190 nan 0.000 0.433 703 A N 2.716 125.350 122.820 -0.311 0.000 2.498 703 A HA 0.517 4.835 4.320 -0.003 0.000 0.239 703 A C 0.784 178.337 177.584 -0.051 0.000 1.068 703 A CA 0.405 52.370 52.037 -0.119 0.000 0.766 703 A CB -0.069 18.792 19.000 -0.231 0.000 1.003 703 A HN 1.071 nan 8.150 nan 0.000 0.497 704 T N 0.180 114.742 114.554 0.013 0.000 2.770 704 T HA 0.454 4.802 4.350 -0.003 0.000 0.281 704 T C 0.407 175.103 174.700 -0.007 0.000 0.981 704 T CA -0.317 61.779 62.100 -0.007 0.000 0.955 704 T CB 0.442 69.311 68.868 0.001 0.000 1.060 704 T HN 0.786 nan 8.240 nan 0.000 0.531 705 K N -0.193 120.200 120.400 -0.012 0.000 2.295 705 K HA 0.563 4.881 4.320 -0.003 0.000 0.270 705 K C 0.659 177.257 176.600 -0.003 0.000 1.011 705 K CA -0.081 56.198 56.287 -0.012 0.000 0.953 705 K CB 0.008 32.499 32.500 -0.014 0.000 0.956 705 K HN 0.986 nan 8.250 nan 0.000 0.477 706 A N 0.000 122.818 122.820 -0.003 0.000 2.254 706 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 706 A CA 0.000 52.038 52.037 0.001 0.000 0.836 706 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 706 A HN 0.000 nan 8.150 nan 0.000 0.486