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 1v74_1_A DATA FIRST_RESID 591 DATA SEQUENCE LNDPLDSGRF SRKQLDKKYK HAGDFGISDT KKNRETLTKF RDAIEEHLSD DATA SEQUENCE KDTVEKGTYR REKGSKVYFN PNTMNVVIIK SNGEFLSGWK INPDADNGRI DATA SEQUENCE YLETGEL 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 591 L HA 0.000 nan 4.340 nan 0.000 0.249 591 L C 0.000 176.876 176.870 0.010 0.000 1.165 591 L CA 0.000 54.845 54.840 0.008 0.000 0.813 591 L CB 0.000 42.063 42.059 0.006 0.000 0.961 592 N N 2.159 120.867 118.700 0.013 0.000 2.307 592 N HA 0.033 4.771 4.740 -0.003 0.000 0.230 592 N C -0.520 175.000 175.510 0.015 0.000 1.297 592 N CA 0.136 53.196 53.050 0.017 0.000 0.884 592 N CB 0.449 38.948 38.487 0.021 0.000 1.115 592 N HN 0.702 nan 8.380 nan 0.000 0.436 593 D N -0.158 120.253 120.400 0.018 0.000 2.382 593 D HA 0.049 4.687 4.640 -0.003 0.000 0.240 593 D C -1.685 174.623 176.300 0.014 0.000 1.146 593 D CA -1.409 52.600 54.000 0.015 0.000 0.897 593 D CB 0.844 41.655 40.800 0.018 0.000 1.197 593 D HN 0.227 nan 8.370 nan 0.000 0.432 594 P HA -0.085 nan 4.420 nan 0.000 0.219 594 P C 0.896 178.197 177.300 0.003 0.000 1.146 594 P CA 0.953 64.054 63.100 0.002 0.000 0.808 594 P CB 0.144 31.841 31.700 -0.006 0.000 0.779 595 L N -1.465 119.761 121.223 0.004 0.000 2.599 595 L HA 0.045 4.383 4.340 -0.003 0.000 0.230 595 L C 0.011 176.909 176.870 0.047 0.000 1.141 595 L CA 0.316 55.158 54.840 0.003 0.000 0.877 595 L CB -0.354 41.698 42.059 -0.012 0.000 1.009 595 L HN -0.140 nan 8.230 nan 0.000 0.447 596 D N 1.161 121.591 120.400 0.050 0.000 2.411 596 D HA 0.320 4.958 4.640 -0.003 0.000 0.225 596 D C -0.094 176.244 176.300 0.063 0.000 1.156 596 D CA 0.340 54.381 54.000 0.068 0.000 0.874 596 D CB 0.972 41.803 40.800 0.051 0.000 1.034 596 D HN 0.121 nan 8.370 nan 0.000 0.502 597 S N -0.146 115.608 115.700 0.091 0.000 2.597 597 S HA 0.638 5.106 4.470 -0.003 0.000 0.274 597 S C 0.541 175.193 174.600 0.087 0.000 1.132 597 S CA -0.378 57.864 58.200 0.071 0.000 0.835 597 S CB 1.403 64.638 63.200 0.058 0.000 1.092 597 S HN 0.623 nan 8.310 nan 0.000 0.457 598 G N 2.573 111.393 108.800 0.034 0.000 2.629 598 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.313 598 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.313 598 G C 0.433 175.274 174.900 -0.098 0.000 1.217 598 G CA 0.621 45.714 45.100 -0.011 0.000 0.994 598 G HN 1.056 nan 8.290 nan 0.000 0.549 599 R N -0.083 120.243 120.500 -0.288 0.000 2.310 599 R HA 0.371 4.709 4.340 -0.003 0.000 0.202 599 R C 0.099 176.015 176.300 -0.639 0.000 0.933 599 R CA 0.189 55.977 56.100 -0.520 0.000 1.054 599 R CB 0.043 29.887 30.300 -0.760 0.000 0.985 599 R HN 0.239 nan 8.270 nan 0.000 0.489 600 F N -0.401 119.552 119.950 0.006 0.000 2.575 600 F HA 0.447 4.971 4.527 -0.004 0.000 0.330 600 F C 0.448 176.265 175.800 0.028 0.000 1.056 600 F CA -1.158 56.851 58.000 0.015 0.000 0.964 600 F CB 1.669 40.614 39.000 -0.092 0.000 1.258 600 F HN -0.240 nan 8.300 nan 0.000 0.484 601 S N -0.006 115.861 115.700 0.277 0.000 2.540 601 S HA 0.411 4.879 4.470 -0.003 0.000 0.275 601 S C 0.362 175.057 174.600 0.158 0.000 1.123 601 S CA -0.985 57.315 58.200 0.167 0.000 0.907 601 S CB 2.121 65.400 63.200 0.131 0.000 1.081 601 S HN 0.802 nan 8.310 nan 0.000 0.476 602 R N 1.681 122.242 120.500 0.101 0.000 2.105 602 R HA -0.123 4.215 4.340 -0.003 0.000 0.239 602 R C 2.046 178.409 176.300 0.106 0.000 1.135 602 R CA 1.852 57.999 56.100 0.080 0.000 0.967 602 R CB -0.367 29.961 30.300 0.046 0.000 0.861 602 R HN 0.827 nan 8.270 nan 0.000 0.442 603 K N 0.172 120.635 120.400 0.104 0.000 2.009 603 K HA -0.268 4.051 4.320 -0.003 0.000 0.210 603 K C 2.188 178.880 176.600 0.153 0.000 1.049 603 K CA 2.037 58.388 56.287 0.107 0.000 0.929 603 K CB -0.099 32.453 32.500 0.087 0.000 0.714 603 K HN 0.063 nan 8.250 nan 0.000 0.440 604 Q N 0.852 120.767 119.800 0.193 0.000 2.084 604 Q HA -0.074 4.265 4.340 -0.003 0.000 0.202 604 Q C 1.998 178.228 176.000 0.384 0.000 0.978 604 Q CA 1.492 57.455 55.803 0.265 0.000 0.844 604 Q CB -0.155 28.763 28.738 0.301 0.000 0.898 604 Q HN 0.401 nan 8.270 nan 0.000 0.426 605 L N 0.385 121.822 121.223 0.356 0.000 2.083 605 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 605 L C 2.295 179.420 176.870 0.425 0.000 1.083 605 L CA 1.593 56.669 54.840 0.393 0.000 0.752 605 L CB -0.559 41.606 42.059 0.178 0.000 0.899 605 L HN 0.370 nan 8.230 nan 0.000 0.433 606 D N 0.485 121.039 120.400 0.257 0.000 2.097 606 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 606 D C 2.039 178.461 176.300 0.203 0.000 0.984 606 D CA 1.251 55.360 54.000 0.181 0.000 0.826 606 D CB 0.187 41.045 40.800 0.097 0.000 0.973 606 D HN 0.265 nan 8.370 nan 0.000 0.460 607 K N -0.196 120.327 120.400 0.205 0.000 2.147 607 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 607 K C 1.615 178.342 176.600 0.212 0.000 1.049 607 K CA 0.849 57.241 56.287 0.176 0.000 0.936 607 K CB 0.218 32.815 32.500 0.162 0.000 0.722 607 K HN -0.009 nan 8.250 nan 0.000 0.446 608 K N -0.371 120.242 120.400 0.354 0.000 2.372 608 K HA 0.017 4.335 4.320 -0.003 0.000 0.200 608 K C 1.136 177.909 176.600 0.290 0.000 1.022 608 K CA 0.036 56.585 56.287 0.438 0.000 1.125 608 K CB 0.045 32.975 32.500 0.718 0.000 0.855 608 K HN 0.156 nan 8.250 nan 0.000 0.524 609 Y N 3.620 123.934 120.300 0.024 0.000 2.315 609 Y HA -0.277 4.271 4.550 -0.003 0.000 0.288 609 Y C 1.877 177.539 175.900 -0.397 0.000 1.154 609 Y CA 1.773 59.639 58.100 -0.390 0.000 1.229 609 Y CB 0.044 38.396 38.460 -0.180 0.000 0.980 609 Y HN 0.120 nan 8.280 nan 0.000 0.540 610 K N -1.522 118.710 120.400 -0.281 0.000 2.286 610 K HA -0.227 4.092 4.320 -0.003 0.000 0.203 610 K C 0.995 177.331 176.600 -0.440 0.000 1.045 610 K CA 1.970 58.040 56.287 -0.362 0.000 0.935 610 K CB -0.583 31.713 32.500 -0.340 0.000 0.737 610 K HN 0.433 nan 8.250 nan 0.000 0.460 611 H N 0.004 118.961 119.070 -0.189 0.000 2.575 611 H HA 0.277 4.831 4.556 -0.003 0.000 0.267 611 H C 1.989 177.267 175.328 -0.083 0.000 0.966 611 H CA 0.516 56.566 56.048 0.002 0.000 1.165 611 H CB 0.403 30.371 29.762 0.343 0.000 1.433 611 H HN 0.378 nan 8.280 nan 0.000 0.544 612 A N 0.937 123.376 122.820 -0.635 0.000 1.986 612 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 612 A C 2.717 180.211 177.584 -0.149 0.000 1.171 612 A CA 1.564 53.190 52.037 -0.685 0.000 0.640 612 A CB -1.029 17.113 19.000 -1.429 0.000 0.811 612 A HN 0.444 nan 8.150 nan 0.000 0.451 613 G N -0.599 108.088 108.800 -0.188 0.000 2.470 613 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.220 613 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.220 613 G C 0.945 175.843 174.900 -0.002 0.000 1.121 613 G CA 1.094 46.147 45.100 -0.077 0.000 0.766 613 G HN 0.484 nan 8.290 nan 0.000 0.553 614 D N -0.119 120.304 120.400 0.038 0.000 2.317 614 D HA 0.027 4.666 4.640 -0.003 0.000 0.211 614 D C 0.770 176.892 176.300 -0.298 0.000 0.966 614 D CA 0.336 54.267 54.000 -0.115 0.000 0.876 614 D CB -0.109 40.594 40.800 -0.161 0.000 0.927 614 D HN 0.415 nan 8.370 nan 0.000 0.519 615 F N -0.480 119.506 119.950 0.059 0.000 2.837 615 F HA 0.346 4.871 4.527 -0.005 0.000 0.298 615 F C 1.606 177.439 175.800 0.055 0.000 1.161 615 F CA -0.378 57.669 58.000 0.078 0.000 1.353 615 F CB 0.617 39.707 39.000 0.151 0.000 0.951 615 F HN -0.066 nan 8.300 nan 0.000 0.508 616 G N 1.043 109.916 108.800 0.121 0.000 2.148 616 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.254 616 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.254 616 G C 0.099 175.046 174.900 0.078 0.000 0.981 616 G CA -0.119 45.032 45.100 0.085 0.000 0.670 616 G HN 0.397 nan 8.290 nan 0.000 0.528 617 I N 2.112 122.726 120.570 0.074 0.000 2.388 617 I HA 0.273 4.441 4.170 -0.003 0.000 0.281 617 I C 1.471 177.583 176.117 -0.009 0.000 1.046 617 I CA 0.091 61.418 61.300 0.045 0.000 1.187 617 I CB 1.427 39.460 38.000 0.056 0.000 1.351 617 I HN 0.189 nan 8.210 nan 0.000 0.472 618 S N 1.384 117.092 115.700 0.013 0.000 2.562 618 S HA 0.033 4.501 4.470 -0.003 0.000 0.221 618 S C 0.377 174.992 174.600 0.026 0.000 0.975 618 S CA -0.365 57.836 58.200 0.003 0.000 0.918 618 S CB -0.564 62.642 63.200 0.009 0.000 0.772 618 S HN 0.555 nan 8.310 nan 0.000 0.531 619 D N 3.090 123.530 120.400 0.067 0.000 2.531 619 D HA 0.127 4.766 4.640 -0.003 0.000 0.239 619 D C 1.426 177.813 176.300 0.145 0.000 1.144 619 D CA 0.925 54.988 54.000 0.105 0.000 0.869 619 D CB 0.996 41.882 40.800 0.142 0.000 1.160 619 D HN 0.449 nan 8.370 nan 0.000 0.484 620 T N -0.413 114.197 114.554 0.094 0.000 3.014 620 T HA -0.036 4.313 4.350 -0.003 0.000 0.263 620 T C 0.742 175.506 174.700 0.107 0.000 1.078 620 T CA 0.216 62.374 62.100 0.096 0.000 1.135 620 T CB 0.132 69.026 68.868 0.044 0.000 0.895 620 T HN 0.136 nan 8.240 nan 0.000 0.480 621 K N 1.816 122.250 120.400 0.056 0.000 2.249 621 K HA 0.324 4.642 4.320 -0.003 0.000 0.280 621 K C -0.315 176.199 176.600 -0.144 0.000 1.033 621 K CA -0.319 55.956 56.287 -0.020 0.000 0.946 621 K CB 1.073 33.555 32.500 -0.030 0.000 1.005 621 K HN 0.172 nan 8.250 nan 0.000 0.469 622 K N 3.604 123.862 120.400 -0.237 0.000 2.404 622 K HA 0.106 4.425 4.320 -0.003 0.000 0.257 622 K C -1.106 175.310 176.600 -0.307 0.000 1.026 622 K CA -0.413 55.565 56.287 -0.515 0.000 0.951 622 K CB 0.292 32.528 32.500 -0.440 0.000 1.203 622 K HN 0.707 nan 8.250 nan 0.000 0.446 623 N N 1.231 119.756 118.700 -0.290 0.000 3.204 623 N HA 0.208 4.946 4.740 -0.003 0.000 0.285 623 N C 0.379 175.804 175.510 -0.141 0.000 1.536 623 N CA -1.011 51.942 53.050 -0.163 0.000 0.832 623 N CB 0.595 39.017 38.487 -0.107 0.000 1.645 623 N HN 0.300 nan 8.380 nan 0.000 0.586 624 R N -0.139 120.310 120.500 -0.086 0.000 2.103 624 R HA -0.204 4.134 4.340 -0.003 0.000 0.242 624 R C 1.508 177.773 176.300 -0.059 0.000 1.142 624 R CA 2.068 58.130 56.100 -0.063 0.000 0.960 624 R CB -0.221 30.054 30.300 -0.043 0.000 0.858 624 R HN 0.816 nan 8.270 nan 0.000 0.439 625 E N -0.447 119.720 120.200 -0.055 0.000 2.051 625 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 625 E C 1.679 178.263 176.600 -0.026 0.000 0.991 625 E CA 2.034 58.412 56.400 -0.036 0.000 0.799 625 E CB -0.074 29.609 29.700 -0.028 0.000 0.748 625 E HN 0.585 nan 8.360 nan 0.000 0.449 626 T N -0.752 113.768 114.554 -0.056 0.000 2.904 626 T HA -0.048 4.301 4.350 -0.003 0.000 0.267 626 T C 2.082 176.811 174.700 0.049 0.000 1.059 626 T CA 0.737 62.832 62.100 -0.009 0.000 1.137 626 T CB -0.326 68.478 68.868 -0.106 0.000 0.879 626 T HN 0.136 nan 8.240 nan 0.000 0.467 627 L N 0.880 122.064 121.223 -0.065 0.000 2.141 627 L HA -0.051 4.287 4.340 -0.003 0.000 0.209 627 L C 3.060 179.959 176.870 0.049 0.000 1.094 627 L CA 1.363 56.233 54.840 0.050 0.000 0.763 627 L CB -1.000 41.047 42.059 -0.021 0.000 0.908 627 L HN 0.334 nan 8.230 nan 0.000 0.437 628 T N -0.559 113.986 114.554 -0.014 0.000 2.777 628 T HA -0.151 4.197 4.350 -0.003 0.000 0.266 628 T C 1.917 176.589 174.700 -0.046 0.000 1.040 628 T CA 1.057 63.120 62.100 -0.061 0.000 1.141 628 T CB -0.012 68.825 68.868 -0.051 0.000 0.868 628 T HN 0.267 nan 8.240 nan 0.000 0.444 629 K N 0.297 120.715 120.400 0.030 0.000 2.057 629 K HA -0.064 4.255 4.320 -0.003 0.000 0.207 629 K C 1.998 178.652 176.600 0.091 0.000 1.049 629 K CA 1.137 57.458 56.287 0.056 0.000 0.931 629 K CB -0.313 32.247 32.500 0.100 0.000 0.714 629 K HN 0.221 nan 8.250 nan 0.000 0.440 630 F N 2.522 122.444 119.950 -0.046 0.000 2.102 630 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 630 F C 2.410 178.003 175.800 -0.344 0.000 1.105 630 F CA 1.300 59.226 58.000 -0.122 0.000 1.239 630 F CB -0.334 38.679 39.000 0.022 0.000 0.991 630 F HN -0.115 nan 8.300 nan 0.000 0.474 631 R N 0.972 121.187 120.500 -0.475 0.000 2.083 631 R HA -0.179 4.159 4.340 -0.003 0.000 0.237 631 R C 1.808 177.686 176.300 -0.703 0.000 1.137 631 R CA 2.233 57.766 56.100 -0.945 0.000 0.951 631 R CB -1.170 28.661 30.300 -0.782 0.000 0.851 631 R HN 0.281 nan 8.270 nan 0.000 0.434 632 D N 0.211 120.394 120.400 -0.363 0.000 2.144 632 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 632 D C 1.733 177.933 176.300 -0.167 0.000 0.984 632 D CA 1.577 55.447 54.000 -0.217 0.000 0.834 632 D CB -0.305 40.428 40.800 -0.111 0.000 0.955 632 D HN 0.359 nan 8.370 nan 0.000 0.465 633 A N 0.545 123.278 122.820 -0.144 0.000 1.930 633 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 633 A C 2.350 179.854 177.584 -0.134 0.000 1.175 633 A CA 0.754 52.762 52.037 -0.048 0.000 0.627 633 A CB -0.598 18.450 19.000 0.080 0.000 0.815 633 A HN 0.189 nan 8.150 nan 0.000 0.443 634 I N -0.418 119.901 120.570 -0.419 0.000 2.202 634 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 634 I C 2.447 178.510 176.117 -0.089 0.000 1.091 634 I CA 1.436 62.472 61.300 -0.439 0.000 1.368 634 I CB -0.456 37.074 38.000 -0.784 0.000 1.058 634 I HN 0.404 nan 8.210 nan 0.000 0.410 635 E N 0.807 120.948 120.200 -0.097 0.000 2.110 635 E HA -0.252 4.097 4.350 -0.003 0.000 0.193 635 E C 2.043 178.650 176.600 0.013 0.000 0.988 635 E CA 1.267 57.675 56.400 0.013 0.000 0.804 635 E CB -0.139 29.554 29.700 -0.012 0.000 0.745 635 E HN 0.547 nan 8.360 nan 0.000 0.458 636 E N -0.118 120.086 120.200 0.007 0.000 2.110 636 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 636 E C 2.004 178.645 176.600 0.068 0.000 0.988 636 E CA 1.175 57.593 56.400 0.031 0.000 0.804 636 E CB -0.155 29.569 29.700 0.039 0.000 0.745 636 E HN 0.338 nan 8.360 nan 0.000 0.458 637 H N 0.780 119.874 119.070 0.040 0.000 2.293 637 H HA -0.062 4.493 4.556 -0.001 0.000 0.300 637 H C 1.971 177.328 175.328 0.048 0.000 1.082 637 H CA 1.561 57.663 56.048 0.089 0.000 1.308 637 H CB -0.144 29.740 29.762 0.203 0.000 1.375 637 H HN 0.036 nan 8.280 nan 0.000 0.495 638 L N -0.426 120.837 121.223 0.066 0.000 2.083 638 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 638 L C 2.285 179.087 176.870 -0.112 0.000 1.083 638 L CA 1.416 56.225 54.840 -0.052 0.000 0.752 638 L CB -0.313 41.726 42.059 -0.033 0.000 0.899 638 L HN 0.278 nan 8.230 nan 0.000 0.433 639 S N -1.546 114.113 115.700 -0.068 0.000 2.562 639 S HA -0.041 4.427 4.470 -0.003 0.000 0.221 639 S C 0.607 175.168 174.600 -0.065 0.000 0.975 639 S CA -0.106 58.057 58.200 -0.062 0.000 0.918 639 S CB -0.334 62.844 63.200 -0.036 0.000 0.772 639 S HN 0.336 nan 8.310 nan 0.000 0.531 640 D N 2.482 122.829 120.400 -0.089 0.000 2.455 640 D HA -0.012 4.626 4.640 -0.003 0.000 0.241 640 D C 1.147 177.399 176.300 -0.080 0.000 1.138 640 D CA 0.162 54.111 54.000 -0.085 0.000 0.877 640 D CB 0.879 41.607 40.800 -0.119 0.000 1.187 640 D HN 0.326 nan 8.370 nan 0.000 0.451 641 K N 2.467 122.835 120.400 -0.054 0.000 2.211 641 K HA -0.127 4.191 4.320 -0.003 0.000 0.203 641 K C 0.529 177.102 176.600 -0.045 0.000 1.050 641 K CA 0.940 57.203 56.287 -0.041 0.000 0.945 641 K CB 0.215 32.698 32.500 -0.028 0.000 0.732 641 K HN 0.218 nan 8.250 nan 0.000 0.451 642 D N 1.092 121.455 120.400 -0.062 0.000 2.349 642 D HA -0.005 4.634 4.640 -0.003 0.000 0.224 642 D C -0.149 176.092 176.300 -0.098 0.000 1.029 642 D CA 0.588 54.546 54.000 -0.070 0.000 0.879 642 D CB 0.231 40.984 40.800 -0.077 0.000 0.906 642 D HN 0.143 nan 8.370 nan 0.000 0.528 643 T N 1.062 115.543 114.554 -0.121 0.000 2.771 643 T HA 0.430 4.779 4.350 -0.003 0.000 0.291 643 T C 0.303 175.007 174.700 0.006 0.000 0.954 643 T CA -0.544 61.471 62.100 -0.142 0.000 1.045 643 T CB 1.680 70.346 68.868 -0.337 0.000 0.917 643 T HN -0.074 nan 8.240 nan 0.000 0.484 644 V N 0.880 120.854 119.914 0.101 0.000 3.130 644 V HA 0.653 4.772 4.120 -0.003 0.000 0.310 644 V C -0.307 175.921 176.094 0.224 0.000 1.158 644 V CA -1.406 60.995 62.300 0.169 0.000 1.029 644 V CB 1.928 33.813 31.823 0.104 0.000 1.057 644 V HN 0.829 nan 8.190 nan 0.000 0.436 645 E N 1.582 121.877 120.200 0.159 0.000 2.384 645 E HA 0.342 4.691 4.350 -0.003 0.000 0.266 645 E C -0.522 176.040 176.600 -0.065 0.000 1.012 645 E CA -0.237 56.081 56.400 -0.136 0.000 0.901 645 E CB 0.707 30.335 29.700 -0.120 0.000 0.967 645 E HN 0.756 nan 8.360 nan 0.000 0.435 646 K N 3.711 124.047 120.400 -0.107 0.000 2.707 646 K HA 0.344 4.663 4.320 -0.003 0.000 0.283 646 K C -0.556 176.027 176.600 -0.028 0.000 1.105 646 K CA 0.271 56.529 56.287 -0.047 0.000 1.018 646 K CB 0.470 32.983 32.500 0.023 0.000 1.315 646 K HN 0.840 nan 8.250 nan 0.000 0.495 647 G N 1.369 110.130 108.800 -0.064 0.000 2.693 647 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.226 647 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.226 647 G C -0.664 174.251 174.900 0.026 0.000 1.354 647 G CA -0.157 44.945 45.100 0.003 0.000 0.873 647 G HN 0.727 nan 8.290 nan 0.000 0.562 648 T N -2.021 112.583 114.554 0.084 0.000 2.816 648 T HA 0.553 4.901 4.350 -0.003 0.000 0.299 648 T C -1.765 173.030 174.700 0.159 0.000 1.230 648 T CA 0.012 62.160 62.100 0.079 0.000 1.007 648 T CB 1.648 70.541 68.868 0.042 0.000 1.289 648 T HN 1.594 nan 8.240 nan 0.000 0.508 649 Y N 3.400 123.700 120.300 0.001 0.000 2.854 649 Y HA 0.455 5.004 4.550 -0.002 0.000 0.330 649 Y C 1.561 177.475 175.900 0.023 0.000 1.037 649 Y CA -1.087 57.025 58.100 0.020 0.000 1.263 649 Y CB 0.223 38.689 38.460 0.010 0.000 1.120 649 Y HN 0.689 nan 8.280 nan 0.000 0.532 650 R N 2.145 122.579 120.500 -0.110 0.000 2.140 650 R HA -0.268 4.070 4.340 -0.003 0.000 0.250 650 R C 1.834 178.023 176.300 -0.186 0.000 1.150 650 R CA 2.159 58.183 56.100 -0.125 0.000 0.966 650 R CB -0.021 30.221 30.300 -0.097 0.000 0.869 650 R HN 0.663 nan 8.270 nan 0.000 0.445 651 R N 0.531 120.806 120.500 -0.374 0.000 2.127 651 R HA -0.134 4.205 4.340 -0.003 0.000 0.238 651 R C 0.765 176.984 176.300 -0.136 0.000 1.134 651 R CA 0.955 56.887 56.100 -0.280 0.000 0.975 651 R CB -0.151 29.913 30.300 -0.393 0.000 0.865 651 R HN 0.067 nan 8.270 nan 0.000 0.447 652 E N 1.731 121.881 120.200 -0.082 0.000 1.986 652 E HA 0.081 4.429 4.350 -0.003 0.000 0.264 652 E C -1.098 175.522 176.600 0.033 0.000 1.023 652 E CA -0.394 56.041 56.400 0.057 0.000 0.834 652 E CB 0.236 30.064 29.700 0.214 0.000 1.111 652 E HN -0.229 nan 8.360 nan 0.000 0.417 653 K N 2.324 122.728 120.400 0.007 0.000 2.504 653 K HA 0.193 4.512 4.320 -0.003 0.000 0.278 653 K C 1.156 177.767 176.600 0.018 0.000 1.025 653 K CA 1.401 57.691 56.287 0.005 0.000 1.093 653 K CB 0.061 32.561 32.500 0.000 0.000 0.873 653 K HN 0.729 nan 8.250 nan 0.000 0.483 654 G N 1.895 110.705 108.800 0.016 0.000 2.162 654 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.260 654 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.260 654 G C 0.116 175.035 174.900 0.032 0.000 0.976 654 G CA 0.509 45.621 45.100 0.021 0.000 0.655 654 G HN 0.802 nan 8.290 nan 0.000 0.533 655 S N -0.589 115.137 115.700 0.045 0.000 2.585 655 S HA 0.631 5.099 4.470 -0.003 0.000 0.273 655 S C 0.006 174.629 174.600 0.038 0.000 1.339 655 S CA 0.063 58.299 58.200 0.059 0.000 1.028 655 S CB 1.810 65.070 63.200 0.100 0.000 0.906 655 S HN 0.469 nan 8.310 nan 0.000 0.528 656 K N 1.385 121.804 120.400 0.031 0.000 2.345 656 K HA 0.580 4.899 4.320 -0.003 0.000 0.255 656 K C -1.404 175.097 176.600 -0.166 0.000 0.934 656 K CA -0.852 55.387 56.287 -0.080 0.000 0.801 656 K CB 2.160 34.620 32.500 -0.065 0.000 1.137 656 K HN 0.472 nan 8.250 nan 0.000 0.424 657 V N 3.295 123.053 119.914 -0.261 0.000 2.532 657 V HA 0.323 4.442 4.120 -0.003 0.000 0.295 657 V C -1.060 174.785 176.094 -0.415 0.000 1.041 657 V CA -0.694 61.489 62.300 -0.195 0.000 0.926 657 V CB 0.714 32.505 31.823 -0.052 0.000 0.992 657 V HN 0.580 nan 8.190 nan 0.000 0.457 658 Y N 4.209 124.609 120.300 0.168 0.000 2.328 658 Y HA 0.551 5.099 4.550 -0.002 0.000 0.333 658 Y C -0.406 175.738 175.900 0.408 0.000 0.958 658 Y CA -0.554 57.691 58.100 0.241 0.000 1.167 658 Y CB 1.528 40.106 38.460 0.198 0.000 1.151 658 Y HN 0.604 nan 8.280 nan 0.000 0.470 659 F N 4.279 124.379 119.950 0.249 0.000 2.450 659 F HA 0.501 5.028 4.527 0.001 0.000 0.332 659 F C -0.666 175.240 175.800 0.177 0.000 1.093 659 F CA -1.050 57.097 58.000 0.245 0.000 1.003 659 F CB 1.182 40.331 39.000 0.247 0.000 1.151 659 F HN 0.441 nan 8.300 nan 0.000 0.474 660 N N 6.775 125.121 118.700 -0.591 0.000 2.483 660 N HA 0.335 5.074 4.740 -0.003 0.000 0.267 660 N C -2.468 172.435 175.510 -1.013 0.000 0.998 660 N CA -2.025 50.678 53.050 -0.578 0.000 0.918 660 N CB 2.381 40.733 38.487 -0.225 0.000 1.215 660 N HN 0.251 nan 8.380 nan 0.000 0.500 661 P HA -0.008 nan 4.420 nan 0.000 0.222 661 P C 0.385 177.556 177.300 -0.214 0.000 1.147 661 P CA 1.222 64.043 63.100 -0.465 0.000 0.790 661 P CB 0.465 32.084 31.700 -0.135 0.000 0.780 662 N N -1.307 117.278 118.700 -0.191 0.000 2.148 662 N HA -0.084 4.654 4.740 -0.003 0.000 0.186 662 N C 1.629 177.093 175.510 -0.077 0.000 1.031 662 N CA 1.663 54.656 53.050 -0.095 0.000 0.848 662 N CB -0.542 37.901 38.487 -0.074 0.000 1.005 662 N HN 0.203 nan 8.380 nan 0.000 0.427 663 T N -1.718 112.778 114.554 -0.097 0.000 3.067 663 T HA 0.139 4.487 4.350 -0.003 0.000 0.257 663 T C 0.947 175.607 174.700 -0.067 0.000 1.105 663 T CA 0.180 62.240 62.100 -0.067 0.000 1.104 663 T CB 0.200 69.039 68.868 -0.048 0.000 0.925 663 T HN 0.021 nan 8.240 nan 0.000 0.498 664 M N 0.075 119.611 119.600 -0.105 0.000 2.943 664 M HA -0.119 4.359 4.480 -0.003 0.000 0.198 664 M C -0.880 175.513 176.300 0.156 0.000 0.606 664 M CA 0.284 55.634 55.300 0.084 0.000 0.744 664 M CB -2.791 29.905 32.600 0.159 0.000 2.671 664 M HN 0.377 nan 8.290 nan 0.000 0.342 665 N N 1.091 119.777 118.700 -0.024 0.000 2.515 665 N HA 0.683 5.422 4.740 -0.003 0.000 0.279 665 N C 0.110 175.666 175.510 0.077 0.000 1.164 665 N CA -0.209 52.769 53.050 -0.119 0.000 0.982 665 N CB 1.503 39.725 38.487 -0.442 0.000 1.170 665 N HN 0.281 nan 8.380 nan 0.000 0.474 666 V N -1.640 118.194 119.914 -0.133 0.000 2.823 666 V HA 0.744 4.862 4.120 -0.003 0.000 0.312 666 V C -0.388 175.573 176.094 -0.221 0.000 1.072 666 V CA -0.840 61.395 62.300 -0.108 0.000 0.937 666 V CB 1.872 33.434 31.823 -0.434 0.000 1.013 666 V HN 0.223 nan 8.190 nan 0.000 0.430 667 V N 4.603 124.496 119.914 -0.036 0.000 2.577 667 V HA 0.516 4.635 4.120 -0.003 0.000 0.303 667 V C -0.301 175.812 176.094 0.032 0.000 1.042 667 V CA -0.341 61.973 62.300 0.023 0.000 0.872 667 V CB 1.780 33.708 31.823 0.175 0.000 0.998 667 V HN 0.842 nan 8.190 nan 0.000 0.423 668 I N 5.825 126.313 120.570 -0.136 0.000 2.342 668 I HA 0.416 4.585 4.170 -0.003 0.000 0.291 668 I C -0.663 175.423 176.117 -0.052 0.000 1.010 668 I CA -0.334 60.884 61.300 -0.135 0.000 1.308 668 I CB 1.182 38.994 38.000 -0.314 0.000 1.400 668 I HN 0.302 nan 8.210 nan 0.000 0.488 669 I N 6.550 127.163 120.570 0.073 0.000 2.406 669 I HA 0.328 4.496 4.170 -0.003 0.000 0.290 669 I C 0.309 176.460 176.117 0.055 0.000 0.999 669 I CA -0.872 60.476 61.300 0.080 0.000 1.124 669 I CB 1.508 39.633 38.000 0.208 0.000 1.289 669 I HN 0.549 nan 8.210 nan 0.000 0.441 670 K N 2.784 123.190 120.400 0.010 0.000 2.187 670 K HA 0.072 4.390 4.320 -0.003 0.000 0.247 670 K C 1.307 177.927 176.600 0.034 0.000 1.019 670 K CA 0.085 56.384 56.287 0.021 0.000 0.893 670 K CB 0.535 33.036 32.500 0.002 0.000 1.025 670 K HN 0.687 nan 8.250 nan 0.000 0.500 671 S N 0.547 116.266 115.700 0.032 0.000 2.419 671 S HA -0.181 4.288 4.470 -0.003 0.000 0.233 671 S C 1.247 175.860 174.600 0.022 0.000 1.016 671 S CA 1.558 59.776 58.200 0.031 0.000 0.974 671 S CB -0.504 62.710 63.200 0.024 0.000 0.786 671 S HN 0.744 nan 8.310 nan 0.000 0.492 672 N N 1.181 119.888 118.700 0.013 0.000 2.398 672 N HA 0.260 4.998 4.740 -0.003 0.000 0.188 672 N C 1.247 176.752 175.510 -0.007 0.000 1.122 672 N CA 0.676 53.728 53.050 0.003 0.000 0.866 672 N CB -0.495 37.992 38.487 0.000 0.000 0.970 672 N HN 0.619 nan 8.380 nan 0.000 0.462 673 G N -0.686 108.112 108.800 -0.004 0.000 2.195 673 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 673 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 673 G C -0.395 174.466 174.900 -0.065 0.000 0.984 673 G CA 0.098 45.184 45.100 -0.025 0.000 0.633 673 G HN 0.504 nan 8.290 nan 0.000 0.525 674 E N -0.186 119.980 120.200 -0.057 0.000 2.366 674 E HA 0.457 4.805 4.350 -0.003 0.000 0.266 674 E C 0.004 176.560 176.600 -0.074 0.000 1.051 674 E CA -0.829 55.521 56.400 -0.083 0.000 0.884 674 E CB 0.945 30.618 29.700 -0.044 0.000 1.006 674 E HN 0.291 nan 8.360 nan 0.000 0.417 675 F N 2.884 122.670 119.950 -0.272 0.000 2.538 675 F HA 0.048 4.574 4.527 -0.002 0.000 0.371 675 F C 0.333 176.099 175.800 -0.057 0.000 1.087 675 F CA -0.052 57.823 58.000 -0.208 0.000 1.250 675 F CB 0.478 39.285 39.000 -0.322 0.000 1.110 675 F HN 0.375 nan 8.300 nan 0.000 0.570 676 L N 3.814 124.479 121.223 -0.929 0.000 2.453 676 L HA 0.436 4.774 4.340 -0.003 0.000 0.190 676 L C 0.343 176.595 176.870 -1.029 0.000 1.093 676 L CA 1.110 55.516 54.840 -0.722 0.000 0.834 676 L CB -0.105 41.756 42.059 -0.330 0.000 1.090 676 L HN 0.688 nan 8.230 nan 0.000 0.489 677 S N -2.432 112.660 115.700 -1.013 0.000 2.683 677 S HA 0.705 5.173 4.470 -0.003 0.000 0.269 677 S C -1.168 173.350 174.600 -0.137 0.000 1.165 677 S CA -0.209 57.739 58.200 -0.420 0.000 0.840 677 S CB 0.889 64.071 63.200 -0.030 0.000 1.169 677 S HN 0.682 nan 8.310 nan 0.000 0.490 678 G N 0.194 109.059 108.800 0.108 0.000 2.519 678 G HA2 0.611 4.570 3.960 -0.003 0.000 0.292 678 G HA3 0.611 4.570 3.960 -0.003 0.000 0.292 678 G C -1.936 173.099 174.900 0.225 0.000 1.507 678 G CA 0.213 45.326 45.100 0.021 0.000 0.806 678 G HN 1.479 nan 8.290 nan 0.000 0.523 679 W N -0.260 121.048 121.300 0.014 0.000 2.882 679 W HA 0.738 5.398 4.660 -0.001 0.000 0.382 679 W C -1.405 174.994 176.519 -0.200 0.000 1.143 679 W CA -1.308 55.954 57.345 -0.138 0.000 1.155 679 W CB 1.020 30.298 29.460 -0.304 0.000 1.466 679 W HN 0.614 nan 8.180 nan 0.000 0.570 680 K N 1.851 122.337 120.400 0.143 0.000 2.201 680 K HA 0.399 4.717 4.320 -0.003 0.000 0.278 680 K C -0.395 176.334 176.600 0.214 0.000 1.027 680 K CA -0.617 55.700 56.287 0.051 0.000 0.909 680 K CB 0.556 33.047 32.500 -0.016 0.000 1.062 680 K HN 0.448 nan 8.250 nan 0.000 0.465 681 I N 3.741 124.406 120.570 0.158 0.000 2.496 681 I HA 0.001 4.169 4.170 -0.003 0.000 0.285 681 I C 0.324 176.534 176.117 0.155 0.000 1.080 681 I CA -0.101 61.302 61.300 0.172 0.000 1.404 681 I CB 0.685 38.779 38.000 0.157 0.000 1.403 681 I HN 0.632 nan 8.210 nan 0.000 0.539 682 N N 9.509 128.287 118.700 0.130 0.000 2.485 682 N HA 0.259 4.997 4.740 -0.003 0.000 0.243 682 N C -1.659 173.906 175.510 0.092 0.000 0.987 682 N CA -1.963 51.144 53.050 0.095 0.000 0.940 682 N CB 1.758 40.286 38.487 0.069 0.000 1.122 682 N HN 0.290 nan 8.380 nan 0.000 0.509 683 P HA -0.058 nan 4.420 nan 0.000 0.222 683 P C 0.003 177.338 177.300 0.059 0.000 1.147 683 P CA 0.944 64.094 63.100 0.083 0.000 0.790 683 P CB 0.590 32.343 31.700 0.089 0.000 0.780 684 D N -0.191 120.239 120.400 0.051 0.000 2.347 684 D HA 0.119 4.757 4.640 -0.003 0.000 0.213 684 D C 1.071 177.391 176.300 0.034 0.000 0.985 684 D CA 0.358 54.381 54.000 0.038 0.000 0.879 684 D CB 0.134 40.953 40.800 0.032 0.000 0.919 684 D HN 0.191 nan 8.370 nan 0.000 0.526 685 A N 0.625 123.469 122.820 0.041 0.000 2.295 685 A HA 0.237 4.556 4.320 -0.003 0.000 0.318 685 A C 0.810 178.418 177.584 0.040 0.000 1.134 685 A CA -0.575 51.483 52.037 0.036 0.000 0.827 685 A CB 1.107 20.129 19.000 0.036 0.000 1.136 685 A HN -0.226 nan 8.150 nan 0.000 0.493 686 D N 0.888 121.307 120.400 0.032 0.000 2.149 686 D HA -0.149 4.490 4.640 -0.003 0.000 0.198 686 D C 1.166 177.494 176.300 0.047 0.000 0.990 686 D CA 1.522 55.542 54.000 0.033 0.000 0.839 686 D CB -0.027 40.788 40.800 0.024 0.000 0.948 686 D HN 0.560 nan 8.370 nan 0.000 0.460 687 N N 0.469 119.201 118.700 0.054 0.000 2.120 687 N HA -0.094 4.645 4.740 -0.003 0.000 0.188 687 N C 1.936 177.511 175.510 0.109 0.000 1.024 687 N CA 1.352 54.449 53.050 0.077 0.000 0.852 687 N CB -0.724 37.806 38.487 0.072 0.000 1.003 687 N HN 0.247 nan 8.380 nan 0.000 0.424 688 G N 0.934 109.794 108.800 0.100 0.000 2.421 688 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.216 688 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.216 688 G C 1.702 176.668 174.900 0.110 0.000 1.171 688 G CA 0.543 45.715 45.100 0.120 0.000 0.775 688 G HN 0.288 nan 8.290 nan 0.000 0.543 689 R N -0.305 120.237 120.500 0.069 0.000 2.081 689 R HA 0.012 4.351 4.340 -0.003 0.000 0.235 689 R C 2.518 178.834 176.300 0.026 0.000 1.131 689 R CA 0.951 57.074 56.100 0.039 0.000 0.960 689 R CB -0.320 29.996 30.300 0.028 0.000 0.856 689 R HN 0.254 nan 8.270 nan 0.000 0.436 690 I N 0.093 120.692 120.570 0.048 0.000 2.208 690 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 690 I C 2.218 178.358 176.117 0.039 0.000 1.097 690 I CA 1.465 62.788 61.300 0.039 0.000 1.363 690 I CB -0.998 37.036 38.000 0.058 0.000 1.051 690 I HN 0.176 nan 8.210 nan 0.000 0.413 691 Y N 1.751 122.026 120.300 -0.042 0.000 2.114 691 Y HA -0.196 4.352 4.550 -0.004 0.000 0.284 691 Y C 2.512 178.325 175.900 -0.146 0.000 1.143 691 Y CA 1.590 59.638 58.100 -0.086 0.000 1.135 691 Y CB -0.578 37.822 38.460 -0.101 0.000 0.980 691 Y HN 0.016 nan 8.280 nan 0.000 0.499 692 L N 0.067 121.122 121.223 -0.279 0.000 2.042 692 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 692 L C 2.281 178.982 176.870 -0.282 0.000 1.076 692 L CA 2.008 56.627 54.840 -0.367 0.000 0.749 692 L CB -0.537 41.439 42.059 -0.139 0.000 0.893 692 L HN 0.324 nan 8.230 nan 0.000 0.432 693 E N -1.001 119.097 120.200 -0.170 0.000 2.170 693 E HA -0.117 4.232 4.350 -0.003 0.000 0.191 693 E C 1.820 178.341 176.600 -0.133 0.000 0.981 693 E CA 1.585 57.913 56.400 -0.120 0.000 0.830 693 E CB 0.120 29.782 29.700 -0.064 0.000 0.775 693 E HN 0.565 nan 8.360 nan 0.000 0.470 694 T N -4.421 110.041 114.554 -0.154 0.000 2.975 694 T HA 0.328 4.677 4.350 -0.003 0.000 0.261 694 T C 1.492 176.096 174.700 -0.159 0.000 0.984 694 T CA 0.373 62.400 62.100 -0.122 0.000 0.911 694 T CB 1.032 69.865 68.868 -0.059 0.000 1.127 694 T HN 0.223 nan 8.240 nan 0.000 0.514 695 G N 1.657 110.272 108.800 -0.309 0.000 2.179 695 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 695 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 695 G C -0.207 174.713 174.900 0.032 0.000 0.977 695 G CA 0.054 44.957 45.100 -0.327 0.000 0.641 695 G HN 0.582 nan 8.290 nan 0.000 0.533 696 E N 0.203 120.456 120.200 0.087 0.000 2.152 696 E HA 0.540 4.888 4.350 -0.003 0.000 0.285 696 E C 0.345 177.115 176.600 0.284 0.000 1.043 696 E CA -0.449 56.043 56.400 0.154 0.000 0.839 696 E CB 1.749 31.494 29.700 0.075 0.000 1.069 696 E HN 0.352 nan 8.360 nan 0.000 0.399 697 L N 0.000 121.392 121.223 0.281 0.000 2.949 697 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 697 L CA 0.000 54.993 54.840 0.255 0.000 0.813 697 L CB 0.000 42.126 42.059 0.111 0.000 0.961 697 L HN 0.000 nan 8.230 nan 0.000 0.502