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 3l51_1_B DATA FIRST_RESID 595 DATA SEQUENCE GKVLDAIIQE KKSGRIPGIY GRLGDLGAID EKYDIAISSC CHALDYIVVD DATA SEQUENCE SIDTAQECVN FLKKHNIGIA TFIGLDKXTV WAKKXSKIQT PENTPRLFDL DATA SEQUENCE VKVKNEEIRQ AFYFALRDTL VANNLDQATR VAYQRDRRWR VVTLQGQIIE DATA SEQUENCE QSGTXSGGLE HHHHHH 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 595 G HA2 0.000 nan 3.960 nan 0.000 0.244 595 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 595 G C 0.000 174.914 174.900 0.024 0.000 0.946 595 G CA 0.000 45.109 45.100 0.015 0.000 0.502 596 K N -0.565 119.850 120.400 0.025 0.000 2.103 596 K HA -0.084 4.236 4.320 0.000 0.000 0.207 596 K C 2.475 179.107 176.600 0.053 0.000 1.048 596 K CA 1.642 57.950 56.287 0.035 0.000 0.930 596 K CB -0.290 32.227 32.500 0.029 0.000 0.716 596 K HN 0.202 nan 8.250 nan 0.000 0.444 597 V N 1.707 121.650 119.914 0.050 0.000 2.261 597 V HA -0.238 3.882 4.120 0.000 0.000 0.246 597 V C 2.233 178.375 176.094 0.079 0.000 1.047 597 V CA 1.488 63.831 62.300 0.072 0.000 1.015 597 V CB -0.435 31.416 31.823 0.048 0.000 0.642 597 V HN 0.235 nan 8.190 nan 0.000 0.446 598 L N 0.563 121.814 121.223 0.046 0.000 2.042 598 L HA -0.186 4.154 4.340 0.000 0.000 0.210 598 L C 2.065 178.968 176.870 0.056 0.000 1.076 598 L CA 2.094 56.960 54.840 0.043 0.000 0.749 598 L CB -1.031 41.044 42.059 0.025 0.000 0.893 598 L HN 0.320 nan 8.230 nan 0.000 0.432 599 D N -0.023 120.408 120.400 0.051 0.000 2.104 599 D HA -0.197 4.443 4.640 0.000 0.000 0.194 599 D C 2.213 178.552 176.300 0.065 0.000 0.994 599 D CA 1.694 55.723 54.000 0.049 0.000 0.830 599 D CB -0.340 40.485 40.800 0.041 0.000 0.959 599 D HN 0.507 nan 8.370 nan 0.000 0.452 600 A N 0.852 123.733 122.820 0.101 0.000 1.902 600 A HA -0.146 4.174 4.320 0.000 0.000 0.217 600 A C 2.184 179.846 177.584 0.130 0.000 1.181 600 A CA 0.889 53.024 52.037 0.163 0.000 0.623 600 A CB -0.490 18.669 19.000 0.264 0.000 0.818 600 A HN 0.121 nan 8.150 nan 0.000 0.443 601 I N 0.364 121.010 120.570 0.127 0.000 2.226 601 I HA -0.191 3.979 4.170 0.000 0.000 0.245 601 I C 2.296 178.422 176.117 0.015 0.000 1.100 601 I CA 1.078 62.422 61.300 0.075 0.000 1.374 601 I CB -1.036 37.056 38.000 0.153 0.000 1.057 601 I HN 0.228 nan 8.210 nan 0.000 0.413 602 I N 0.504 121.093 120.570 0.031 0.000 2.286 602 I HA -0.231 3.939 4.170 0.000 0.000 0.248 602 I C 2.532 178.642 176.117 -0.013 0.000 1.115 602 I CA 1.174 62.481 61.300 0.013 0.000 1.392 602 I CB -1.187 36.827 38.000 0.023 0.000 1.065 602 I HN 0.319 nan 8.210 nan 0.000 0.418 603 Q N 0.616 120.409 119.800 -0.012 0.000 2.124 603 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 603 Q C 2.047 178.001 176.000 -0.077 0.000 0.977 603 Q CA 1.111 56.897 55.803 -0.028 0.000 0.850 603 Q CB -0.221 28.514 28.738 -0.004 0.000 0.901 603 Q HN 0.502 nan 8.270 nan 0.000 0.429 604 E N 0.747 120.861 120.200 -0.144 0.000 2.153 604 E HA -0.159 4.191 4.350 0.000 0.000 0.194 604 E C 1.831 178.345 176.600 -0.144 0.000 0.988 604 E CA 0.820 57.082 56.400 -0.231 0.000 0.811 604 E CB -0.098 29.336 29.700 -0.444 0.000 0.746 604 E HN 0.363 nan 8.360 nan 0.000 0.466 605 K N 1.422 121.764 120.400 -0.097 0.000 2.001 605 K HA -0.149 4.171 4.320 0.000 0.000 0.208 605 K C 2.219 178.780 176.600 -0.064 0.000 1.048 605 K CA 1.401 57.643 56.287 -0.074 0.000 0.932 605 K CB -0.038 32.433 32.500 -0.048 0.000 0.715 605 K HN -0.080 nan 8.250 nan 0.000 0.437 606 K N 0.763 121.134 120.400 -0.049 0.000 2.032 606 K HA -0.150 4.170 4.320 0.000 0.000 0.209 606 K C 2.090 178.665 176.600 -0.041 0.000 1.048 606 K CA 2.082 58.346 56.287 -0.038 0.000 0.927 606 K CB -0.243 32.242 32.500 -0.025 0.000 0.712 606 K HN 0.299 nan 8.250 nan 0.000 0.441 607 S N -0.946 114.726 115.700 -0.048 0.000 2.447 607 S HA 0.005 4.475 4.470 0.000 0.000 0.233 607 S C 1.514 176.085 174.600 -0.047 0.000 1.006 607 S CA 1.022 59.196 58.200 -0.044 0.000 0.957 607 S CB -0.315 62.856 63.200 -0.048 0.000 0.773 607 S HN 0.650 nan 8.310 nan 0.000 0.507 608 G N 1.342 110.106 108.800 -0.059 0.000 2.157 608 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 608 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 608 G C 0.902 175.764 174.900 -0.063 0.000 0.979 608 G CA 0.360 45.425 45.100 -0.058 0.000 0.650 608 G HN 0.516 nan 8.290 nan 0.000 0.529 609 R N -0.438 120.015 120.500 -0.078 0.000 2.092 609 R HA 0.150 4.490 4.340 0.000 0.000 0.231 609 R C 0.992 177.235 176.300 -0.095 0.000 1.119 609 R CA 1.255 57.306 56.100 -0.081 0.000 0.970 609 R CB -0.003 30.238 30.300 -0.099 0.000 0.864 609 R HN 0.503 nan 8.270 nan 0.000 0.440 610 I N 2.291 122.786 120.570 -0.124 0.000 2.428 610 I HA 0.248 4.418 4.170 0.000 0.000 0.279 610 I C -2.386 173.677 176.117 -0.090 0.000 1.040 610 I CA -2.465 58.767 61.300 -0.115 0.000 1.171 610 I CB 1.676 39.579 38.000 -0.162 0.000 1.312 610 I HN -0.203 nan 8.210 nan 0.000 0.470 611 P HA 0.209 nan 4.420 nan 0.000 0.272 611 P C 0.891 178.155 177.300 -0.061 0.000 1.223 611 P CA 0.384 63.443 63.100 -0.068 0.000 0.784 611 P CB 0.825 32.494 31.700 -0.053 0.000 0.923 612 G N 0.870 109.623 108.800 -0.078 0.000 2.179 612 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 612 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 612 G C 0.008 174.905 174.900 -0.005 0.000 0.990 612 G CA -0.459 44.616 45.100 -0.042 0.000 0.646 612 G HN 0.454 nan 8.290 nan 0.000 0.517 613 I N 0.799 121.343 120.570 -0.044 0.000 2.395 613 I HA 0.393 4.563 4.170 0.000 0.000 0.289 613 I C 1.405 177.498 176.117 -0.040 0.000 1.023 613 I CA -0.683 60.639 61.300 0.037 0.000 1.350 613 I CB 0.741 38.759 38.000 0.030 0.000 1.409 613 I HN 0.102 nan 8.210 nan 0.000 0.507 614 Y N 4.218 124.547 120.300 0.048 0.000 2.284 614 Y HA 0.390 4.940 4.550 0.000 0.000 0.293 614 Y C 1.488 177.413 175.900 0.042 0.000 1.140 614 Y CA 0.818 58.943 58.100 0.041 0.000 1.153 614 Y CB 0.187 38.671 38.460 0.041 0.000 1.114 614 Y HN 0.702 nan 8.280 nan 0.000 0.521 615 G N -0.320 108.612 108.800 0.220 0.000 2.362 615 G HA2 0.010 3.970 3.960 0.000 0.000 0.288 615 G HA3 0.010 3.970 3.960 0.000 0.000 0.288 615 G C -1.527 173.433 174.900 0.099 0.000 1.305 615 G CA -1.159 44.020 45.100 0.131 0.000 0.910 615 G HN 0.061 nan 8.290 nan 0.000 0.518 616 R N -0.051 120.489 120.500 0.066 0.000 2.522 616 R HA 0.226 4.566 4.340 0.000 0.000 0.284 616 R C 1.798 178.115 176.300 0.028 0.000 1.032 616 R CA -0.178 55.946 56.100 0.041 0.000 1.049 616 R CB 0.407 30.727 30.300 0.035 0.000 0.956 616 R HN 0.651 nan 8.270 nan 0.000 0.422 617 L N 5.359 126.570 121.223 -0.019 0.000 2.013 617 L HA -0.088 4.252 4.340 0.000 0.000 0.212 617 L C 1.944 178.787 176.870 -0.044 0.000 1.073 617 L CA 2.640 57.397 54.840 -0.138 0.000 0.753 617 L CB -0.846 41.063 42.059 -0.251 0.000 0.890 617 L HN 0.916 nan 8.230 nan 0.000 0.432 618 G N -1.679 107.149 108.800 0.047 0.000 2.498 618 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 618 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 618 G C 1.062 176.060 174.900 0.162 0.000 1.119 618 G CA 0.780 45.974 45.100 0.156 0.000 0.766 618 G HN 0.459 nan 8.290 nan 0.000 0.552 619 D N -0.077 120.395 120.400 0.120 0.000 2.349 619 D HA 0.095 4.735 4.640 0.000 0.000 0.215 619 D C 2.021 178.406 176.300 0.141 0.000 1.016 619 D CA 0.127 54.193 54.000 0.110 0.000 0.870 619 D CB 0.346 41.195 40.800 0.081 0.000 0.917 619 D HN 0.321 nan 8.370 nan 0.000 0.524 620 L N -0.372 120.968 121.223 0.196 0.000 2.667 620 L HA 0.375 4.715 4.340 0.000 0.000 0.232 620 L C 1.032 178.105 176.870 0.339 0.000 1.138 620 L CA -0.301 54.673 54.840 0.223 0.000 0.921 620 L CB 0.608 42.760 42.059 0.155 0.000 1.180 620 L HN -0.106 nan 8.230 nan 0.000 0.487 621 G N -0.473 108.531 108.800 0.340 0.000 2.682 621 G HA2 0.759 4.719 3.960 0.000 0.000 0.290 621 G HA3 0.759 4.719 3.960 0.000 0.000 0.290 621 G C -1.933 172.973 174.900 0.010 0.000 1.425 621 G CA -0.064 45.109 45.100 0.121 0.000 0.807 621 G HN -0.007 nan 8.290 nan 0.000 0.482 622 A N -0.685 122.078 122.820 -0.095 0.000 2.479 622 A HA 0.913 5.233 4.320 0.000 0.000 0.296 622 A C -1.235 176.282 177.584 -0.112 0.000 1.121 622 A CA -0.760 51.238 52.037 -0.064 0.000 0.743 622 A CB 1.746 20.727 19.000 -0.031 0.000 1.323 622 A HN 1.324 nan 8.150 nan 0.000 0.415 623 I N -0.004 120.535 120.570 -0.051 0.000 2.918 623 I HA 0.255 4.425 4.170 0.000 0.000 0.301 623 I C -1.123 175.024 176.117 0.050 0.000 1.312 623 I CA -0.652 60.631 61.300 -0.027 0.000 1.007 623 I CB 1.958 39.938 38.000 -0.034 0.000 1.281 623 I HN 0.825 nan 8.210 nan 0.000 0.440 624 D N 4.811 125.283 120.400 0.120 0.000 2.472 624 D HA -0.052 4.588 4.640 0.000 0.000 0.237 624 D C 1.015 177.366 176.300 0.084 0.000 1.141 624 D CA 0.428 54.496 54.000 0.113 0.000 0.875 624 D CB 1.156 42.052 40.800 0.160 0.000 1.192 624 D HN 0.692 nan 8.370 nan 0.000 0.450 625 E N 3.444 123.652 120.200 0.014 0.000 2.209 625 E HA -0.263 4.087 4.350 0.000 0.000 0.196 625 E C 1.598 178.166 176.600 -0.054 0.000 0.993 625 E CA 0.812 57.212 56.400 -0.000 0.000 0.819 625 E CB -0.126 29.573 29.700 -0.002 0.000 0.745 625 E HN 0.458 nan 8.360 nan 0.000 0.477 626 K N 0.369 120.665 120.400 -0.174 0.000 2.160 626 K HA -0.199 4.121 4.320 0.000 0.000 0.206 626 K C 0.746 177.101 176.600 -0.408 0.000 1.047 626 K CA 1.568 57.636 56.287 -0.366 0.000 0.930 626 K CB -0.143 31.973 32.500 -0.640 0.000 0.720 626 K HN 0.280 nan 8.250 nan 0.000 0.450 627 Y N 0.441 120.737 120.300 -0.007 0.000 2.485 627 Y HA 0.086 4.636 4.550 0.000 0.000 0.260 627 Y C 1.281 177.174 175.900 -0.012 0.000 1.173 627 Y CA -0.318 57.774 58.100 -0.015 0.000 1.252 627 Y CB 0.268 38.708 38.460 -0.034 0.000 1.123 627 Y HN 0.073 nan 8.280 nan 0.000 0.524 628 D N 0.526 120.979 120.400 0.089 0.000 2.104 628 D HA -0.187 4.453 4.640 0.000 0.000 0.194 628 D C 2.116 178.436 176.300 0.034 0.000 0.994 628 D CA 1.419 55.456 54.000 0.061 0.000 0.830 628 D CB 0.079 40.910 40.800 0.051 0.000 0.959 628 D HN 0.196 nan 8.370 nan 0.000 0.452 629 I N 1.098 121.685 120.570 0.028 0.000 2.252 629 I HA -0.186 3.984 4.170 0.000 0.000 0.245 629 I C 2.456 178.562 176.117 -0.018 0.000 1.102 629 I CA 0.663 61.950 61.300 -0.022 0.000 1.385 629 I CB -1.227 36.782 38.000 0.015 0.000 1.064 629 I HN -0.119 nan 8.210 nan 0.000 0.414 630 A N 0.931 123.773 122.820 0.037 0.000 1.865 630 A HA -0.240 4.080 4.320 0.000 0.000 0.217 630 A C 2.449 180.039 177.584 0.010 0.000 1.191 630 A CA 1.884 53.945 52.037 0.039 0.000 0.623 630 A CB -0.942 18.120 19.000 0.104 0.000 0.826 630 A HN 0.402 nan 8.150 nan 0.000 0.444 631 I N -0.609 119.977 120.570 0.027 0.000 2.353 631 I HA -0.166 4.004 4.170 0.000 0.000 0.248 631 I C 2.357 178.470 176.117 -0.007 0.000 1.119 631 I CA 1.406 62.708 61.300 0.003 0.000 1.417 631 I CB 0.012 38.021 38.000 0.015 0.000 1.078 631 I HN 0.264 nan 8.210 nan 0.000 0.421 632 S N -0.234 115.462 115.700 -0.007 0.000 2.382 632 S HA -0.192 4.278 4.470 0.000 0.000 0.228 632 S C 2.060 176.655 174.600 -0.008 0.000 1.027 632 S CA 1.624 59.818 58.200 -0.010 0.000 0.991 632 S CB -0.238 62.941 63.200 -0.036 0.000 0.823 632 S HN 0.557 nan 8.310 nan 0.000 0.469 633 S N 0.541 116.213 115.700 -0.048 0.000 2.387 633 S HA -0.101 4.369 4.470 0.000 0.000 0.226 633 S C 2.065 176.621 174.600 -0.073 0.000 1.026 633 S CA 1.290 59.459 58.200 -0.053 0.000 0.972 633 S CB -0.408 62.741 63.200 -0.085 0.000 0.814 633 S HN 0.801 nan 8.310 nan 0.000 0.477 634 C N -0.555 118.685 119.300 -0.100 0.000 2.926 634 C HA 0.582 5.042 4.460 0.000 0.000 0.272 634 C C 0.953 175.796 174.990 -0.245 0.000 1.249 634 C CA -0.791 58.123 59.018 -0.173 0.000 1.691 634 C CB -1.667 26.002 27.740 -0.118 0.000 1.983 634 C HN 0.566 nan 8.230 nan 0.000 0.615 635 C N 2.059 121.250 119.300 -0.183 0.000 3.002 635 C HA 0.510 4.970 4.460 0.000 0.000 0.248 635 C C 1.184 176.112 174.990 -0.103 0.000 1.153 635 C CA -0.348 58.561 59.018 -0.182 0.000 1.502 635 C CB -1.838 25.834 27.740 -0.114 0.000 1.805 635 C HN 0.743 nan 8.230 nan 0.000 0.450 636 H N 1.972 120.932 119.070 -0.183 0.000 2.521 636 H HA -0.037 4.520 4.556 0.000 0.000 0.286 636 H C 2.176 177.264 175.328 -0.401 0.000 1.034 636 H CA 0.901 56.836 56.048 -0.187 0.000 1.278 636 H CB 0.523 30.228 29.762 -0.095 0.000 1.386 636 H HN 0.767 nan 8.280 nan 0.000 0.567 637 A N 1.037 123.539 122.820 -0.530 0.000 2.172 637 A HA -0.074 4.246 4.320 0.000 0.000 0.216 637 A C 2.139 179.346 177.584 -0.627 0.000 1.154 637 A CA 0.543 51.877 52.037 -1.172 0.000 0.701 637 A CB -0.529 17.948 19.000 -0.872 0.000 0.789 637 A HN 0.357 nan 8.150 nan 0.000 0.465 638 L N -0.639 120.415 121.223 -0.282 0.000 2.353 638 L HA -0.152 4.189 4.340 0.000 0.000 0.220 638 L C 1.074 177.901 176.870 -0.071 0.000 1.133 638 L CA 0.970 55.742 54.840 -0.113 0.000 0.798 638 L CB -0.306 41.745 42.059 -0.014 0.000 0.922 638 L HN 0.269 nan 8.230 nan 0.000 0.445 639 D N -1.881 118.473 120.400 -0.076 0.000 2.339 639 D HA 0.003 4.643 4.640 0.000 0.000 0.217 639 D C 0.340 176.724 176.300 0.141 0.000 1.050 639 D CA 0.195 54.210 54.000 0.026 0.000 0.856 639 D CB 0.222 41.042 40.800 0.035 0.000 0.922 639 D HN 0.040 nan 8.370 nan 0.000 0.518 640 Y N 0.664 120.930 120.300 -0.057 0.000 2.379 640 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 640 Y C 1.162 176.993 175.900 -0.115 0.000 1.238 640 Y CA -1.031 57.012 58.100 -0.096 0.000 1.405 640 Y CB 0.211 38.661 38.460 -0.016 0.000 1.310 640 Y HN -0.232 nan 8.280 nan 0.000 0.569 641 I N 2.803 123.343 120.570 -0.051 0.000 2.321 641 I HA 0.204 4.375 4.170 0.000 0.000 0.291 641 I C -0.561 175.637 176.117 0.135 0.000 0.998 641 I CA -0.759 60.528 61.300 -0.022 0.000 1.227 641 I CB 1.032 38.932 38.000 -0.167 0.000 1.368 641 I HN 0.121 nan 8.210 nan 0.000 0.466 642 V N 7.552 127.548 119.914 0.136 0.000 2.461 642 V HA 0.337 4.457 4.120 0.000 0.000 0.275 642 V C 0.263 176.504 176.094 0.244 0.000 1.047 642 V CA -0.355 62.022 62.300 0.129 0.000 0.955 642 V CB 1.304 33.126 31.823 -0.001 0.000 0.988 642 V HN 0.577 nan 8.190 nan 0.000 0.471 643 V N 1.601 121.651 119.914 0.227 0.000 3.141 643 V HA 0.622 4.742 4.120 0.000 0.000 0.312 643 V C 0.791 177.013 176.094 0.214 0.000 1.157 643 V CA -0.526 61.938 62.300 0.272 0.000 1.041 643 V CB 2.066 33.996 31.823 0.178 0.000 1.071 643 V HN 0.675 nan 8.190 nan 0.000 0.441 644 D N 1.520 122.073 120.400 0.255 0.000 2.144 644 D HA -0.000 4.640 4.640 0.000 0.000 0.200 644 D C 0.905 177.253 176.300 0.080 0.000 0.978 644 D CA 1.770 55.891 54.000 0.203 0.000 0.833 644 D CB -0.082 40.846 40.800 0.213 0.000 0.961 644 D HN 1.100 nan 8.370 nan 0.000 0.470 645 S N -1.659 114.071 115.700 0.049 0.000 2.607 645 S HA 0.386 4.856 4.470 0.000 0.000 0.273 645 S C 0.583 175.174 174.600 -0.014 0.000 1.148 645 S CA -0.659 57.547 58.200 0.011 0.000 0.833 645 S CB 1.283 64.486 63.200 0.006 0.000 1.130 645 S HN -0.039 nan 8.310 nan 0.000 0.470 646 I N 1.142 121.697 120.570 -0.025 0.000 2.264 646 I HA -0.082 4.088 4.170 0.000 0.000 0.248 646 I C 1.485 177.566 176.117 -0.061 0.000 1.111 646 I CA 1.915 63.190 61.300 -0.041 0.000 1.382 646 I CB -0.711 37.269 38.000 -0.034 0.000 1.060 646 I HN 0.747 nan 8.210 nan 0.000 0.418 647 D N -0.021 120.351 120.400 -0.048 0.000 2.117 647 D HA -0.153 4.487 4.640 0.000 0.000 0.197 647 D C 2.192 178.446 176.300 -0.077 0.000 0.987 647 D CA 1.938 55.906 54.000 -0.053 0.000 0.829 647 D CB -0.400 40.380 40.800 -0.035 0.000 0.961 647 D HN 0.358 nan 8.370 nan 0.000 0.460 648 T N 0.657 115.168 114.554 -0.072 0.000 2.777 648 T HA -0.083 4.267 4.350 0.000 0.000 0.266 648 T C 1.992 176.572 174.700 -0.201 0.000 1.040 648 T CA 1.327 63.370 62.100 -0.094 0.000 1.141 648 T CB -0.237 68.605 68.868 -0.043 0.000 0.868 648 T HN 0.181 nan 8.240 nan 0.000 0.444 649 A N 1.362 124.040 122.820 -0.235 0.000 1.883 649 A HA -0.207 4.113 4.320 0.000 0.000 0.217 649 A C 2.276 179.550 177.584 -0.517 0.000 1.186 649 A CA 2.045 53.782 52.037 -0.501 0.000 0.624 649 A CB -0.807 18.035 19.000 -0.263 0.000 0.822 649 A HN 0.419 nan 8.150 nan 0.000 0.444 650 Q N -0.164 119.482 119.800 -0.255 0.000 2.170 650 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 650 Q C 1.904 177.817 176.000 -0.144 0.000 0.976 650 Q CA 2.136 57.837 55.803 -0.170 0.000 0.858 650 Q CB -0.340 28.341 28.738 -0.093 0.000 0.907 650 Q HN 0.783 nan 8.270 nan 0.000 0.433 651 E N -1.341 118.776 120.200 -0.139 0.000 2.077 651 E HA -0.181 4.170 4.350 0.000 0.000 0.193 651 E C 1.733 178.300 176.600 -0.055 0.000 0.989 651 E CA 1.384 57.738 56.400 -0.076 0.000 0.800 651 E CB -0.109 29.550 29.700 -0.069 0.000 0.746 651 E HN 0.496 nan 8.360 nan 0.000 0.452 652 C N -0.056 119.131 119.300 -0.187 0.000 2.446 652 C HA -0.064 4.397 4.460 0.000 0.000 0.277 652 C C 2.650 177.651 174.990 0.019 0.000 1.275 652 C CA 0.339 59.288 59.018 -0.113 0.000 1.727 652 C CB -0.726 26.798 27.740 -0.360 0.000 2.010 652 C HN 0.333 nan 8.230 nan 0.000 0.486 653 V N 2.176 121.993 119.914 -0.161 0.000 2.287 653 V HA -0.230 3.890 4.120 0.000 0.000 0.248 653 V C 2.200 178.332 176.094 0.064 0.000 1.053 653 V CA 2.198 64.513 62.300 0.024 0.000 1.027 653 V CB -0.700 31.107 31.823 -0.027 0.000 0.646 653 V HN 0.529 nan 8.190 nan 0.000 0.447 654 N N -0.299 118.422 118.700 0.036 0.000 2.166 654 N HA -0.161 4.579 4.740 0.000 0.000 0.186 654 N C 1.635 177.194 175.510 0.082 0.000 1.019 654 N CA 1.552 54.626 53.050 0.041 0.000 0.856 654 N CB -0.558 37.944 38.487 0.025 0.000 0.993 654 N HN 0.554 nan 8.380 nan 0.000 0.426 655 F N 1.641 121.604 119.950 0.021 0.000 2.102 655 F HA -0.059 4.468 4.527 0.000 0.000 0.298 655 F C 1.997 177.884 175.800 0.145 0.000 1.105 655 F CA 1.135 59.194 58.000 0.098 0.000 1.239 655 F CB -0.343 38.721 39.000 0.107 0.000 0.991 655 F HN -0.065 nan 8.300 nan 0.000 0.474 656 L N 0.277 121.591 121.223 0.151 0.000 2.083 656 L HA -0.231 4.109 4.340 0.000 0.000 0.209 656 L C 2.590 179.436 176.870 -0.039 0.000 1.083 656 L CA 1.845 56.719 54.840 0.057 0.000 0.752 656 L CB -0.737 41.439 42.059 0.195 0.000 0.899 656 L HN 0.166 nan 8.230 nan 0.000 0.433 657 K N 0.739 121.123 120.400 -0.026 0.000 2.062 657 K HA -0.209 4.111 4.320 0.000 0.000 0.205 657 K C 2.253 178.777 176.600 -0.127 0.000 1.051 657 K CA 1.177 57.434 56.287 -0.051 0.000 0.941 657 K CB 0.027 32.512 32.500 -0.026 0.000 0.719 657 K HN 0.058 nan 8.250 nan 0.000 0.440 658 K N -0.186 120.090 120.400 -0.206 0.000 2.113 658 K HA -0.185 4.135 4.320 0.000 0.000 0.208 658 K C 0.999 177.311 176.600 -0.481 0.000 1.047 658 K CA 1.489 57.561 56.287 -0.358 0.000 0.928 658 K CB -0.031 32.187 32.500 -0.470 0.000 0.716 658 K HN 0.364 nan 8.250 nan 0.000 0.446 659 H N 0.000 118.910 119.070 -0.266 0.000 2.520 659 H HA 0.131 4.687 4.556 0.000 0.000 0.284 659 H C -0.086 175.145 175.328 -0.162 0.000 1.037 659 H CA 0.018 55.914 56.048 -0.254 0.000 1.168 659 H CB 0.458 29.959 29.762 -0.435 0.000 1.497 659 H HN 0.275 nan 8.280 nan 0.000 0.547 660 N N 0.420 119.088 118.700 -0.053 0.000 2.714 660 N HA -0.184 4.556 4.740 0.000 0.000 0.250 660 N C 1.040 176.544 175.510 -0.010 0.000 1.117 660 N CA 0.646 53.680 53.050 -0.027 0.000 0.719 660 N CB -1.806 36.670 38.487 -0.018 0.000 1.081 660 N HN 0.460 nan 8.380 nan 0.000 0.557 661 I N -1.297 119.266 120.570 -0.012 0.000 2.333 661 I HA 0.089 4.259 4.170 0.000 0.000 0.246 661 I C 1.679 177.811 176.117 0.025 0.000 1.106 661 I CA 1.255 62.560 61.300 0.009 0.000 1.411 661 I CB -0.107 37.904 38.000 0.018 0.000 1.082 661 I HN 0.439 nan 8.210 nan 0.000 0.420 662 G N 1.039 109.856 108.800 0.029 0.000 2.291 662 G HA2 0.162 4.122 3.960 0.000 0.000 0.249 662 G HA3 0.162 4.122 3.960 0.000 0.000 0.249 662 G C -1.384 173.548 174.900 0.053 0.000 1.340 662 G CA -0.268 44.852 45.100 0.033 0.000 1.017 662 G HN 0.238 nan 8.290 nan 0.000 0.470 663 I N -2.398 118.200 120.570 0.047 0.000 2.828 663 I HA 0.961 5.131 4.170 0.000 0.000 0.302 663 I C -0.131 176.000 176.117 0.024 0.000 1.101 663 I CA -0.971 60.365 61.300 0.061 0.000 1.031 663 I CB 2.018 40.044 38.000 0.043 0.000 1.231 663 I HN 1.686 nan 8.210 nan 0.000 0.427 664 A N 2.665 125.491 122.820 0.010 0.000 2.569 664 A HA 0.860 5.180 4.320 0.000 0.000 0.290 664 A C -0.733 176.670 177.584 -0.302 0.000 1.136 664 A CA -0.643 51.270 52.037 -0.206 0.000 0.710 664 A CB 1.877 20.631 19.000 -0.411 0.000 1.303 664 A HN 0.737 nan 8.150 nan 0.000 0.413 665 T N 0.950 115.218 114.554 -0.477 0.000 2.823 665 T HA 0.664 5.014 4.350 0.000 0.000 0.279 665 T C -1.098 173.220 174.700 -0.638 0.000 0.998 665 T CA 0.211 62.005 62.100 -0.511 0.000 0.994 665 T CB 0.286 68.646 68.868 -0.846 0.000 0.960 665 T HN 0.325 nan 8.240 nan 0.000 0.448 666 F N 1.546 121.401 119.950 -0.159 0.000 2.522 666 F HA 0.639 5.167 4.527 0.000 0.000 0.324 666 F C 0.124 175.907 175.800 -0.028 0.000 1.077 666 F CA -1.181 56.793 58.000 -0.044 0.000 0.944 666 F CB 1.368 40.356 39.000 -0.019 0.000 1.175 666 F HN 0.300 nan 8.300 nan 0.000 0.468 667 I N 1.794 122.484 120.570 0.200 0.000 2.382 667 I HA 0.413 4.583 4.170 0.000 0.000 0.286 667 I C 0.170 176.324 176.117 0.062 0.000 1.002 667 I CA -0.559 60.794 61.300 0.089 0.000 1.135 667 I CB 1.530 39.585 38.000 0.090 0.000 1.288 667 I HN 0.713 nan 8.210 nan 0.000 0.448 668 G N 6.054 114.857 108.800 0.006 0.000 2.320 668 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 668 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 668 G C 0.782 175.660 174.900 -0.036 0.000 1.126 668 G CA -0.463 44.637 45.100 0.001 0.000 0.896 668 G HN 0.686 nan 8.290 nan 0.000 0.436 669 L N 1.817 123.018 121.223 -0.035 0.000 2.187 669 L HA -0.111 4.230 4.340 0.000 0.000 0.213 669 L C 2.543 179.398 176.870 -0.025 0.000 1.100 669 L CA 1.280 56.087 54.840 -0.054 0.000 0.765 669 L CB -0.162 41.837 42.059 -0.100 0.000 0.904 669 L HN 0.672 nan 8.230 nan 0.000 0.437 670 D N -0.548 119.842 120.400 -0.017 0.000 2.263 670 D HA -0.125 4.515 4.640 0.000 0.000 0.208 670 D C 0.968 177.248 176.300 -0.034 0.000 0.971 670 D CA 1.052 55.041 54.000 -0.017 0.000 0.867 670 D CB -0.052 40.741 40.800 -0.012 0.000 0.929 670 D HN 0.138 nan 8.370 nan 0.000 0.492 674 V N -1.167 118.618 119.914 -0.215 0.000 2.867 674 V HA 0.166 4.287 4.120 0.000 0.000 0.260 674 V C 1.739 177.561 176.094 -0.452 0.000 1.099 674 V CA 1.077 63.138 62.300 -0.400 0.000 1.122 674 V CB -1.365 30.096 31.823 -0.604 0.000 0.708 674 V HN 0.674 nan 8.190 nan 0.000 0.490 675 W N -0.062 121.251 121.300 0.022 0.000 3.290 675 W HA 0.648 5.308 4.660 -0.000 0.000 0.287 675 W C 2.396 178.877 176.519 -0.063 0.000 1.288 675 W CA 0.141 57.489 57.345 0.005 0.000 1.725 675 W CB -0.084 29.436 29.460 0.100 0.000 1.103 675 W HN 0.223 nan 8.180 nan 0.000 0.670 676 A N 1.273 124.158 122.820 0.108 0.000 1.948 676 A HA -0.220 4.100 4.320 0.000 0.000 0.220 676 A C 1.741 179.341 177.584 0.027 0.000 1.177 676 A CA 1.518 53.594 52.037 0.066 0.000 0.636 676 A CB -0.352 18.668 19.000 0.034 0.000 0.815 676 A HN 0.331 nan 8.150 nan 0.000 0.449 677 K N -0.794 119.607 120.400 0.003 0.000 2.514 677 K HA 0.218 4.538 4.320 0.000 0.000 0.207 677 K C -0.191 176.388 176.600 -0.035 0.000 1.035 677 K CA -0.042 56.237 56.287 -0.014 0.000 1.113 677 K CB 0.586 33.077 32.500 -0.015 0.000 0.846 677 K HN 0.355 nan 8.250 nan 0.000 0.491 681 K N 1.852 122.302 120.400 0.083 0.000 2.414 681 K HA 0.416 4.736 4.320 0.000 0.000 0.272 681 K C 0.098 176.751 176.600 0.089 0.000 0.993 681 K CA 0.141 56.486 56.287 0.097 0.000 0.964 681 K CB 0.133 32.676 32.500 0.071 0.000 0.925 681 K HN 0.593 nan 8.250 nan 0.000 0.487 682 I N -1.668 118.970 120.570 0.114 0.000 3.002 682 I HA 0.303 4.473 4.170 0.000 0.000 0.310 682 I C -0.693 175.489 176.117 0.109 0.000 1.087 682 I CA -1.428 59.951 61.300 0.130 0.000 1.017 682 I CB 1.890 40.012 38.000 0.203 0.000 1.226 682 I HN 0.446 nan 8.210 nan 0.000 0.443 683 Q N 2.819 122.685 119.800 0.110 0.000 2.289 683 Q HA 0.353 4.693 4.340 0.000 0.000 0.273 683 Q C -0.474 175.550 176.000 0.040 0.000 1.029 683 Q CA 0.140 55.982 55.803 0.065 0.000 0.896 683 Q CB 0.741 29.523 28.738 0.074 0.000 1.182 683 Q HN 0.835 nan 8.270 nan 0.000 0.385 684 T N 1.832 116.311 114.554 -0.125 0.000 2.908 684 T HA 0.669 5.019 4.350 0.000 0.000 0.290 684 T C -2.620 171.867 174.700 -0.355 0.000 1.034 684 T CA -2.510 59.328 62.100 -0.436 0.000 1.010 684 T CB 1.494 70.051 68.868 -0.519 0.000 1.068 684 T HN 0.405 nan 8.240 nan 0.000 0.481 685 P HA 0.189 nan 4.420 nan 0.000 0.264 685 P C 0.030 177.201 177.300 -0.215 0.000 1.193 685 P CA 0.400 63.332 63.100 -0.280 0.000 0.763 685 P CB -0.088 31.420 31.700 -0.319 0.000 0.810 686 E N 1.937 122.062 120.200 -0.123 0.000 2.883 686 E HA -0.331 4.019 4.350 0.000 0.000 0.271 686 E C -0.277 176.267 176.600 -0.093 0.000 1.049 686 E CA 0.661 57.007 56.400 -0.090 0.000 0.817 686 E CB -2.387 27.265 29.700 -0.081 0.000 1.407 686 E HN 0.650 nan 8.360 nan 0.000 0.434 687 N N -0.545 118.089 118.700 -0.110 0.000 2.721 687 N HA -0.182 4.558 4.740 0.000 0.000 0.249 687 N C -0.604 174.842 175.510 -0.106 0.000 1.072 687 N CA 0.974 53.965 53.050 -0.097 0.000 0.710 687 N CB -0.795 37.658 38.487 -0.057 0.000 0.993 687 N HN 0.191 nan 8.380 nan 0.000 0.547 688 T N 1.371 115.833 114.554 -0.153 0.000 2.928 688 T HA 0.190 4.540 4.350 0.000 0.000 0.305 688 T C -1.987 172.632 174.700 -0.134 0.000 1.035 688 T CA -0.504 61.512 62.100 -0.141 0.000 1.145 688 T CB 0.734 69.488 68.868 -0.190 0.000 0.963 688 T HN -0.013 nan 8.240 nan 0.000 0.545 689 P HA 0.236 nan 4.420 nan 0.000 0.271 689 P C -0.359 176.877 177.300 -0.107 0.000 1.218 689 P CA -0.487 62.553 63.100 -0.100 0.000 0.780 689 P CB 0.544 32.175 31.700 -0.114 0.000 0.901 690 R N 2.803 123.260 120.500 -0.071 0.000 2.254 690 R HA 0.256 4.596 4.340 0.000 0.000 0.318 690 R C 1.355 177.619 176.300 -0.061 0.000 1.031 690 R CA -0.436 55.655 56.100 -0.015 0.000 0.905 690 R CB -0.019 30.340 30.300 0.097 0.000 1.050 690 R HN 0.485 nan 8.270 nan 0.000 0.456 691 L N 4.125 125.301 121.223 -0.079 0.000 2.043 691 L HA -0.267 4.073 4.340 0.000 0.000 0.212 691 L C 1.970 178.773 176.870 -0.111 0.000 1.075 691 L CA 1.545 56.296 54.840 -0.150 0.000 0.752 691 L CB -0.422 41.574 42.059 -0.104 0.000 0.891 691 L HN 0.738 nan 8.230 nan 0.000 0.432 692 F N 1.295 121.177 119.950 -0.114 0.000 2.120 692 F HA -0.312 4.215 4.527 0.000 0.000 0.300 692 F C 2.143 177.894 175.800 -0.082 0.000 1.095 692 F CA 1.975 59.935 58.000 -0.066 0.000 1.249 692 F CB -0.327 38.705 39.000 0.053 0.000 0.995 692 F HN 0.172 nan 8.300 nan 0.000 0.480 693 D N 0.410 120.695 120.400 -0.192 0.000 2.312 693 D HA -0.066 4.574 4.640 0.000 0.000 0.211 693 D C 2.154 178.256 176.300 -0.330 0.000 0.964 693 D CA 0.949 54.775 54.000 -0.290 0.000 0.877 693 D CB -0.159 40.596 40.800 -0.074 0.000 0.924 693 D HN 0.390 nan 8.370 nan 0.000 0.515 694 L N 0.318 121.336 121.223 -0.343 0.000 2.509 694 L HA 0.066 4.406 4.340 0.000 0.000 0.222 694 L C 0.555 177.223 176.870 -0.336 0.000 1.123 694 L CA 0.004 54.640 54.840 -0.340 0.000 0.856 694 L CB 0.397 42.158 42.059 -0.497 0.000 0.985 694 L HN -0.238 nan 8.230 nan 0.000 0.456 695 V N 1.461 121.109 119.914 -0.443 0.000 2.508 695 V HA 0.049 4.169 4.120 0.000 0.000 0.281 695 V C 0.307 176.139 176.094 -0.438 0.000 1.041 695 V CA -0.291 61.701 62.300 -0.513 0.000 1.016 695 V CB 0.761 32.096 31.823 -0.813 0.000 0.984 695 V HN 0.207 nan 8.190 nan 0.000 0.478 696 K N 4.350 124.560 120.400 -0.317 0.000 2.234 696 K HA 0.702 5.023 4.320 0.000 0.000 0.277 696 K C -0.913 175.581 176.600 -0.176 0.000 1.038 696 K CA -0.378 55.784 56.287 -0.207 0.000 0.888 696 K CB 1.945 34.370 32.500 -0.125 0.000 1.091 696 K HN 0.432 nan 8.250 nan 0.000 0.467 697 V N 3.139 122.978 119.914 -0.125 0.000 2.924 697 V HA 0.141 4.261 4.120 0.000 0.000 0.300 697 V C -0.068 176.030 176.094 0.007 0.000 1.227 697 V CA -0.628 61.656 62.300 -0.027 0.000 0.954 697 V CB 1.981 33.823 31.823 0.033 0.000 1.055 697 V HN 0.897 nan 8.190 nan 0.000 0.429 698 K N 4.152 124.575 120.400 0.038 0.000 2.242 698 K HA 0.187 4.507 4.320 0.000 0.000 0.200 698 K C 0.829 177.466 176.600 0.061 0.000 1.050 698 K CA 0.179 56.490 56.287 0.039 0.000 0.981 698 K CB 0.112 32.635 32.500 0.038 0.000 0.795 698 K HN 0.691 nan 8.250 nan 0.000 0.477 699 N N 2.259 121.010 118.700 0.084 0.000 2.420 699 N HA -0.043 4.697 4.740 0.000 0.000 0.262 699 N C 0.217 175.782 175.510 0.092 0.000 1.144 699 N CA 0.340 53.445 53.050 0.090 0.000 0.952 699 N CB 1.221 39.771 38.487 0.106 0.000 1.081 699 N HN 0.135 nan 8.380 nan 0.000 0.480 700 E N 3.280 123.529 120.200 0.081 0.000 2.204 700 E HA -0.135 4.215 4.350 0.000 0.000 0.194 700 E C 0.881 177.540 176.600 0.099 0.000 0.989 700 E CA 0.964 57.419 56.400 0.093 0.000 0.824 700 E CB 0.267 30.013 29.700 0.077 0.000 0.756 700 E HN 0.728 nan 8.360 nan 0.000 0.477 701 E N 0.501 120.739 120.200 0.062 0.000 2.072 701 E HA -0.117 4.233 4.350 0.000 0.000 0.191 701 E C 2.023 178.637 176.600 0.022 0.000 0.985 701 E CA 0.563 56.981 56.400 0.031 0.000 0.801 701 E CB 0.008 29.693 29.700 -0.025 0.000 0.750 701 E HN 0.144 nan 8.360 nan 0.000 0.452 702 I N 1.144 121.717 120.570 0.005 0.000 2.286 702 I HA -0.225 3.945 4.170 0.000 0.000 0.248 702 I C 2.446 178.688 176.117 0.210 0.000 1.115 702 I CA 1.231 62.543 61.300 0.019 0.000 1.392 702 I CB -0.904 37.127 38.000 0.052 0.000 1.065 702 I HN 0.112 nan 8.210 nan 0.000 0.418 703 R N 0.892 121.559 120.500 0.279 0.000 2.105 703 R HA -0.206 4.135 4.340 0.000 0.000 0.239 703 R C 2.222 178.799 176.300 0.461 0.000 1.135 703 R CA 1.452 57.802 56.100 0.417 0.000 0.967 703 R CB -0.014 30.458 30.300 0.287 0.000 0.861 703 R HN 0.475 nan 8.270 nan 0.000 0.442 704 Q N -0.471 119.507 119.800 0.298 0.000 2.084 704 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 704 Q C 2.137 178.284 176.000 0.245 0.000 0.978 704 Q CA 1.683 57.659 55.803 0.289 0.000 0.844 704 Q CB -0.143 28.748 28.738 0.256 0.000 0.898 704 Q HN 0.412 nan 8.270 nan 0.000 0.426 705 A N 0.387 123.300 122.820 0.155 0.000 1.933 705 A HA -0.176 4.144 4.320 0.000 0.000 0.218 705 A C 1.749 179.370 177.584 0.061 0.000 1.175 705 A CA 1.181 53.259 52.037 0.069 0.000 0.628 705 A CB -0.709 18.234 19.000 -0.096 0.000 0.814 705 A HN 0.301 nan 8.150 nan 0.000 0.444 706 F N -1.980 118.077 119.950 0.177 0.000 2.171 706 F HA -0.117 4.410 4.527 0.000 0.000 0.300 706 F C 2.154 178.042 175.800 0.147 0.000 1.090 706 F CA 1.417 59.529 58.000 0.186 0.000 1.293 706 F CB -0.715 38.433 39.000 0.247 0.000 1.013 706 F HN 0.415 nan 8.300 nan 0.000 0.486 707 Y N -0.654 119.714 120.300 0.114 0.000 2.200 707 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 707 Y C 2.412 177.923 175.900 -0.648 0.000 1.137 707 Y CA 1.338 59.126 58.100 -0.520 0.000 1.163 707 Y CB -0.788 37.171 38.460 -0.834 0.000 0.988 707 Y HN 0.089 nan 8.280 nan 0.000 0.518 708 F N 0.479 119.967 119.950 -0.770 0.000 2.126 708 F HA -0.230 4.297 4.527 0.000 0.000 0.299 708 F C 2.203 177.715 175.800 -0.481 0.000 1.096 708 F CA 1.834 59.353 58.000 -0.803 0.000 1.255 708 F CB -0.848 37.960 39.000 -0.321 0.000 0.997 708 F HN 0.035 nan 8.300 nan 0.000 0.479 709 A N 0.099 122.647 122.820 -0.453 0.000 1.897 709 A HA -0.001 4.319 4.320 0.000 0.000 0.215 709 A C 2.204 179.531 177.584 -0.428 0.000 1.181 709 A CA 1.728 53.477 52.037 -0.479 0.000 0.620 709 A CB -0.793 18.074 19.000 -0.221 0.000 0.821 709 A HN 0.499 nan 8.150 nan 0.000 0.443 710 L N -2.626 118.389 121.223 -0.347 0.000 2.470 710 L HA 0.112 4.452 4.340 0.000 0.000 0.219 710 L C 1.283 177.892 176.870 -0.436 0.000 1.071 710 L CA -0.274 54.401 54.840 -0.274 0.000 0.850 710 L CB -0.081 41.950 42.059 -0.047 0.000 1.040 710 L HN 0.242 nan 8.230 nan 0.000 0.475 711 R N 0.597 120.596 120.500 -0.836 0.000 3.750 711 R HA -0.270 4.070 4.340 0.000 0.000 0.495 711 R C 0.075 176.030 176.300 -0.576 0.000 0.241 711 R CA 1.841 57.273 56.100 -1.112 0.000 1.551 711 R CB -1.528 28.347 30.300 -0.709 0.000 0.956 711 R HN 0.157 nan 8.270 nan 0.000 0.584 712 D N 1.578 121.823 120.400 -0.258 0.000 2.587 712 D HA 0.140 4.780 4.640 0.000 0.000 0.233 712 D C -0.356 176.007 176.300 0.105 0.000 1.213 712 D CA 0.231 54.252 54.000 0.035 0.000 0.827 712 D CB -0.022 40.867 40.800 0.149 0.000 1.006 712 D HN 0.238 nan 8.370 nan 0.000 0.490 713 T N 1.217 115.762 114.554 -0.016 0.000 2.902 713 T HA 0.128 4.478 4.350 0.000 0.000 0.301 713 T C 0.832 175.546 174.700 0.022 0.000 1.012 713 T CA 0.143 62.242 62.100 -0.001 0.000 1.151 713 T CB 0.778 69.603 68.868 -0.072 0.000 0.946 713 T HN 0.028 nan 8.240 nan 0.000 0.542 714 L N 2.934 124.172 121.223 0.025 0.000 2.352 714 L HA 0.715 5.056 4.340 0.000 0.000 0.269 714 L C 0.060 176.902 176.870 -0.048 0.000 1.034 714 L CA -1.166 53.652 54.840 -0.037 0.000 0.806 714 L CB 1.502 43.499 42.059 -0.103 0.000 1.244 714 L HN 0.321 nan 8.230 nan 0.000 0.447 715 V N 1.688 121.567 119.914 -0.058 0.000 2.409 715 V HA 0.799 4.919 4.120 0.000 0.000 0.291 715 V C -0.125 175.969 176.094 -0.001 0.000 1.020 715 V CA -0.200 62.092 62.300 -0.014 0.000 0.848 715 V CB 1.388 33.222 31.823 0.019 0.000 0.990 715 V HN 0.874 nan 8.190 nan 0.000 0.430 716 A N 5.012 127.833 122.820 0.001 0.000 2.299 716 A HA 0.610 4.930 4.320 0.000 0.000 0.332 716 A C 0.707 178.302 177.584 0.018 0.000 1.131 716 A CA -0.741 51.292 52.037 -0.007 0.000 0.844 716 A CB 0.982 19.963 19.000 -0.032 0.000 1.251 716 A HN 0.804 nan 8.150 nan 0.000 0.486 717 N N 0.301 119.007 118.700 0.010 0.000 2.354 717 N HA -0.032 4.708 4.740 0.000 0.000 0.179 717 N C -0.190 175.325 175.510 0.008 0.000 1.021 717 N CA 1.336 54.393 53.050 0.011 0.000 0.887 717 N CB -0.256 38.232 38.487 0.003 0.000 0.974 717 N HN 0.842 nan 8.380 nan 0.000 0.437 718 N N -1.782 116.921 118.700 0.005 0.000 3.116 718 N HA 0.056 4.796 4.740 0.000 0.000 0.244 718 N C -0.016 175.497 175.510 0.006 0.000 1.485 718 N CA -0.678 52.377 53.050 0.007 0.000 0.884 718 N CB 0.501 38.992 38.487 0.005 0.000 1.415 718 N HN -0.261 nan 8.380 nan 0.000 0.524 719 L N 0.166 121.395 121.223 0.011 0.000 2.141 719 L HA 0.075 4.415 4.340 0.000 0.000 0.209 719 L C 1.548 178.429 176.870 0.019 0.000 1.094 719 L CA 1.805 56.653 54.840 0.014 0.000 0.763 719 L CB -1.139 40.932 42.059 0.020 0.000 0.908 719 L HN 0.889 nan 8.230 nan 0.000 0.437 720 D N -1.088 119.323 120.400 0.017 0.000 2.092 720 D HA -0.311 4.329 4.640 0.000 0.000 0.193 720 D C 2.169 178.478 176.300 0.016 0.000 0.994 720 D CA 1.837 55.849 54.000 0.020 0.000 0.828 720 D CB -0.090 40.718 40.800 0.014 0.000 0.963 720 D HN 0.490 nan 8.370 nan 0.000 0.450 721 Q N -0.520 119.281 119.800 0.002 0.000 2.079 721 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 721 Q C 2.107 178.092 176.000 -0.024 0.000 0.974 721 Q CA 1.503 57.299 55.803 -0.011 0.000 0.840 721 Q CB -0.291 28.435 28.738 -0.019 0.000 0.898 721 Q HN 0.344 nan 8.270 nan 0.000 0.430 722 A N 0.567 123.372 122.820 -0.025 0.000 1.917 722 A HA -0.252 4.068 4.320 0.000 0.000 0.219 722 A C 2.294 179.835 177.584 -0.071 0.000 1.182 722 A CA 2.347 54.352 52.037 -0.052 0.000 0.633 722 A CB -1.367 17.608 19.000 -0.042 0.000 0.819 722 A HN 0.711 nan 8.150 nan 0.000 0.448 723 T N -2.124 112.428 114.554 -0.004 0.000 2.821 723 T HA -0.152 4.199 4.350 0.000 0.000 0.267 723 T C 1.948 176.718 174.700 0.118 0.000 1.046 723 T CA 1.279 63.428 62.100 0.082 0.000 1.139 723 T CB -0.392 68.591 68.868 0.192 0.000 0.871 723 T HN 0.547 nan 8.240 nan 0.000 0.454 724 R N 0.508 121.047 120.500 0.064 0.000 2.081 724 R HA 0.036 4.376 4.340 0.000 0.000 0.235 724 R C 2.622 178.937 176.300 0.025 0.000 1.131 724 R CA 1.316 57.452 56.100 0.060 0.000 0.960 724 R CB -0.749 29.566 30.300 0.025 0.000 0.856 724 R HN 0.315 nan 8.270 nan 0.000 0.436 725 V N 0.877 120.765 119.914 -0.042 0.000 2.379 725 V HA -0.166 3.955 4.120 0.000 0.000 0.245 725 V C 2.418 178.472 176.094 -0.066 0.000 1.044 725 V CA 1.850 64.083 62.300 -0.110 0.000 1.036 725 V CB -0.544 31.174 31.823 -0.174 0.000 0.664 725 V HN 0.377 nan 8.190 nan 0.000 0.453 726 A N -1.022 121.729 122.820 -0.115 0.000 1.898 726 A HA -0.148 4.172 4.320 0.000 0.000 0.216 726 A C 1.503 179.052 177.584 -0.058 0.000 1.181 726 A CA 1.360 53.301 52.037 -0.160 0.000 0.620 726 A CB -0.579 18.101 19.000 -0.532 0.000 0.819 726 A HN 0.581 nan 8.150 nan 0.000 0.442 727 Y N 1.511 121.879 120.300 0.113 0.000 2.960 727 Y HA 0.251 4.801 4.550 0.000 0.000 0.393 727 Y C 0.381 176.341 175.900 0.101 0.000 1.118 727 Y CA -0.943 57.212 58.100 0.091 0.000 1.850 727 Y CB -0.411 38.081 38.460 0.055 0.000 1.827 727 Y HN 0.292 nan 8.280 nan 0.000 0.463 728 Q N 0.516 120.475 119.800 0.266 0.000 2.373 728 Q HA 0.081 4.421 4.340 0.000 0.000 0.255 728 Q C 1.674 177.772 176.000 0.164 0.000 0.980 728 Q CA -0.114 55.821 55.803 0.220 0.000 0.882 728 Q CB 1.077 29.998 28.738 0.304 0.000 1.249 728 Q HN 0.542 nan 8.270 nan 0.000 0.438 729 R N 1.861 122.433 120.500 0.121 0.000 2.096 729 R HA -0.164 4.176 4.340 0.000 0.000 0.235 729 R C 0.811 177.151 176.300 0.065 0.000 1.127 729 R CA 2.117 58.266 56.100 0.082 0.000 0.968 729 R CB 0.191 30.529 30.300 0.063 0.000 0.861 729 R HN 0.689 nan 8.270 nan 0.000 0.440 730 D N -0.986 119.457 120.400 0.071 0.000 2.367 730 D HA -0.038 4.603 4.640 0.000 0.000 0.207 730 D C 0.172 176.471 176.300 -0.003 0.000 1.034 730 D CA 0.097 54.120 54.000 0.039 0.000 0.861 730 D CB 0.189 41.018 40.800 0.048 0.000 0.943 730 D HN 0.122 nan 8.370 nan 0.000 0.515 731 R N 0.088 120.587 120.500 -0.001 0.000 2.572 731 R HA 0.209 4.549 4.340 0.000 0.000 0.273 731 R C -1.331 174.885 176.300 -0.141 0.000 1.168 731 R CA -0.632 55.370 56.100 -0.163 0.000 1.021 731 R CB 1.252 31.345 30.300 -0.344 0.000 1.249 731 R HN -0.251 nan 8.270 nan 0.000 0.423 732 R N 3.488 123.902 120.500 -0.144 0.000 2.248 732 R HA 0.144 4.484 4.340 0.000 0.000 0.328 732 R C -0.908 175.300 176.300 -0.152 0.000 1.067 732 R CA -0.010 56.061 56.100 -0.049 0.000 0.924 732 R CB 0.260 30.559 30.300 -0.001 0.000 1.013 732 R HN 0.426 nan 8.270 nan 0.000 0.454 733 W N 2.331 123.591 121.300 -0.066 0.000 2.438 733 W HA 0.389 5.049 4.660 0.000 0.000 0.324 733 W C 1.009 177.461 176.519 -0.111 0.000 1.119 733 W CA -0.685 56.614 57.345 -0.077 0.000 1.221 733 W CB 0.745 30.162 29.460 -0.072 0.000 1.253 733 W HN 0.245 nan 8.180 nan 0.000 0.555 734 R N 2.136 122.710 120.500 0.123 0.000 2.347 734 R HA 0.469 4.809 4.340 0.000 0.000 0.304 734 R C -1.294 175.026 176.300 0.034 0.000 1.072 734 R CA -0.109 56.007 56.100 0.026 0.000 0.980 734 R CB 0.366 30.650 30.300 -0.027 0.000 0.986 734 R HN 0.431 nan 8.270 nan 0.000 0.448 735 V N 5.353 125.255 119.914 -0.021 0.000 2.638 735 V HA 0.363 4.483 4.120 0.000 0.000 0.306 735 V C -0.755 175.314 176.094 -0.042 0.000 1.052 735 V CA -0.875 61.404 62.300 -0.035 0.000 0.885 735 V CB 1.748 33.533 31.823 -0.063 0.000 0.999 735 V HN 0.564 nan 8.190 nan 0.000 0.424 736 V N 4.523 124.418 119.914 -0.032 0.000 2.628 736 V HA 0.762 4.882 4.120 0.000 0.000 0.306 736 V C 0.471 176.566 176.094 0.000 0.000 1.045 736 V CA 0.101 62.389 62.300 -0.020 0.000 0.905 736 V CB 2.480 34.288 31.823 -0.024 0.000 0.997 736 V HN 1.127 nan 8.190 nan 0.000 0.436 737 T N 3.787 118.348 114.554 0.012 0.000 2.847 737 T HA 0.376 4.726 4.350 0.000 0.000 0.279 737 T C 1.228 175.957 174.700 0.050 0.000 0.984 737 T CA -0.496 61.620 62.100 0.027 0.000 0.988 737 T CB 1.025 69.907 68.868 0.025 0.000 1.040 737 T HN 0.542 nan 8.240 nan 0.000 0.528 738 L N 0.222 121.477 121.223 0.053 0.000 2.261 738 L HA -0.107 4.233 4.340 0.000 0.000 0.216 738 L C 2.303 179.211 176.870 0.063 0.000 1.114 738 L CA 1.168 56.039 54.840 0.052 0.000 0.777 738 L CB -0.541 41.526 42.059 0.013 0.000 0.910 738 L HN 0.686 nan 8.230 nan 0.000 0.440 739 Q N -0.491 119.352 119.800 0.072 0.000 2.320 739 Q HA 0.203 4.544 4.340 0.000 0.000 0.201 739 Q C 1.417 177.517 176.000 0.166 0.000 0.910 739 Q CA 0.662 56.536 55.803 0.117 0.000 0.946 739 Q CB 0.633 29.419 28.738 0.080 0.000 1.062 739 Q HN 0.393 nan 8.270 nan 0.000 0.503 740 G N 0.040 108.895 108.800 0.092 0.000 2.159 740 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 740 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 740 G C -0.118 174.817 174.900 0.058 0.000 0.977 740 G CA -0.091 45.041 45.100 0.053 0.000 0.652 740 G HN 0.365 nan 8.290 nan 0.000 0.531 741 Q N -0.455 119.382 119.800 0.062 0.000 2.340 741 Q HA 0.678 5.018 4.340 0.000 0.000 0.249 741 Q C 0.369 176.375 176.000 0.010 0.000 0.957 741 Q CA 0.287 56.113 55.803 0.039 0.000 0.882 741 Q CB 1.233 29.991 28.738 0.035 0.000 1.235 741 Q HN 0.506 nan 8.270 nan 0.000 0.439 742 I N 2.581 123.150 120.570 -0.001 0.000 2.533 742 I HA 0.372 4.542 4.170 0.000 0.000 0.290 742 I C -0.766 175.336 176.117 -0.026 0.000 1.056 742 I CA -0.649 60.637 61.300 -0.023 0.000 1.057 742 I CB 1.640 39.617 38.000 -0.038 0.000 1.240 742 I HN 0.458 nan 8.210 nan 0.000 0.423 743 I N 5.700 126.240 120.570 -0.051 0.000 2.328 743 I HA 0.266 4.436 4.170 0.000 0.000 0.287 743 I C 0.252 176.326 176.117 -0.071 0.000 1.012 743 I CA -0.647 60.608 61.300 -0.074 0.000 1.195 743 I CB 0.835 38.726 38.000 -0.181 0.000 1.350 743 I HN 0.489 nan 8.210 nan 0.000 0.464 744 E N 5.006 125.182 120.200 -0.039 0.000 2.371 744 E HA 0.105 4.455 4.350 0.000 0.000 0.257 744 E C 0.589 177.172 176.600 -0.028 0.000 1.134 744 E CA -0.231 56.147 56.400 -0.036 0.000 0.919 744 E CB 0.877 30.563 29.700 -0.023 0.000 1.025 744 E HN 0.538 nan 8.360 nan 0.000 0.438 745 Q N 0.350 120.132 119.800 -0.030 0.000 2.226 745 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 745 Q C 1.935 177.944 176.000 0.015 0.000 0.975 745 Q CA 1.633 57.423 55.803 -0.021 0.000 0.866 745 Q CB -0.100 28.610 28.738 -0.046 0.000 0.915 745 Q HN 0.553 nan 8.270 nan 0.000 0.440 746 S N -0.961 114.750 115.700 0.019 0.000 2.419 746 S HA -0.053 4.417 4.470 0.000 0.000 0.233 746 S C 1.603 176.256 174.600 0.089 0.000 1.016 746 S CA 0.954 59.178 58.200 0.040 0.000 0.974 746 S CB -0.050 63.166 63.200 0.027 0.000 0.786 746 S HN 0.568 nan 8.310 nan 0.000 0.492 747 G N 0.731 109.603 108.800 0.119 0.000 2.184 747 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 747 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 747 G C 0.339 175.364 174.900 0.208 0.000 0.995 747 G CA 0.270 45.529 45.100 0.264 0.000 0.651 747 G HN 1.154 nan 8.290 nan 0.000 0.511 751 G N -0.116 108.701 108.800 0.029 0.000 0.000 751 G HA2 0.814 4.775 3.960 0.000 0.000 0.000 751 G HA3 0.814 4.775 3.960 0.000 0.000 0.000 751 G C -0.455 174.452 174.900 0.011 0.000 0.000 751 G CA 0.527 45.646 45.100 0.032 0.000 0.000 751 G HN 1.867 nan 8.290 nan 0.000 0.000 752 G N -2.013 106.775 108.800 -0.019 0.000 2.535 752 G HA2 0.488 4.448 3.960 0.000 0.000 0.662 752 G HA3 0.488 4.448 3.960 0.000 0.000 0.662 752 G C 0.058 174.881 174.900 -0.128 0.000 1.417 752 G CA 0.165 45.225 45.100 -0.067 0.000 0.866 752 G HN 2.305 nan 8.290 nan 0.000 0.647 753 L N -0.717 120.353 121.223 -0.255 0.000 3.865 753 L HA -0.184 4.156 4.340 0.000 0.000 0.408 753 L C 1.802 178.368 176.870 -0.507 0.000 1.209 753 L CA 1.993 56.574 54.840 -0.431 0.000 0.940 753 L CB -0.938 41.012 42.059 -0.182 0.000 1.971 753 L HN 0.902 nan 8.230 nan 0.000 0.899 754 E N -0.995 118.870 120.200 -0.558 0.000 2.219 754 E HA -0.216 4.135 4.350 0.000 0.000 0.198 754 E C 1.670 177.938 176.600 -0.552 0.000 0.998 754 E CA 1.653 57.522 56.400 -0.884 0.000 0.818 754 E CB -0.170 29.253 29.700 -0.462 0.000 0.741 754 E HN 0.939 nan 8.360 nan 0.000 0.477 755 H N -1.958 116.941 119.070 -0.285 0.000 2.561 755 H HA 0.015 4.572 4.556 0.000 0.000 0.278 755 H C 0.816 176.055 175.328 -0.149 0.000 1.014 755 H CA 1.121 57.046 56.048 -0.205 0.000 1.211 755 H CB -0.182 29.437 29.762 -0.237 0.000 1.365 755 H HN 0.190 nan 8.280 nan 0.000 0.594 756 H N -0.452 118.689 119.070 0.118 0.000 2.594 756 H HA 0.155 4.711 4.556 0.000 0.000 0.279 756 H C 0.984 176.445 175.328 0.222 0.000 1.042 756 H CA 0.072 56.254 56.048 0.224 0.000 1.177 756 H CB -0.102 29.774 29.762 0.191 0.000 1.524 756 H HN 0.704 nan 8.280 nan 0.000 0.537 757 H N -0.301 118.860 119.070 0.152 0.000 2.422 757 H HA -0.106 4.450 4.556 0.000 0.000 0.298 757 H C 0.714 175.958 175.328 -0.140 0.000 1.098 757 H CA 0.959 56.978 56.048 -0.047 0.000 1.315 757 H CB 0.343 29.999 29.762 -0.177 0.000 1.382 757 H HN 0.444 nan 8.280 nan 0.000 0.523 758 H N -0.804 118.433 119.070 0.279 0.000 2.524 758 H HA 0.061 4.617 4.556 0.000 0.000 0.299 758 H C 0.150 175.609 175.328 0.219 0.000 1.074 758 H CA -0.236 55.940 56.048 0.214 0.000 1.115 758 H CB -0.120 29.738 29.762 0.160 0.000 1.522 758 H HN 0.314 nan 8.280 nan 0.000 0.543 759 H N 1.522 120.720 119.070 0.214 0.000 2.897 759 H HA -0.037 4.519 4.556 0.000 0.000 0.347 759 H C 0.222 175.664 175.328 0.190 0.000 1.068 759 H CA 0.236 56.358 56.048 0.123 0.000 1.426 759 H CB 0.512 30.305 29.762 0.051 0.000 1.410 759 H HN 0.427 nan 8.280 nan 0.000 0.597 760 H N 0.000 119.038 119.070 -0.054 0.000 2.539 760 H HA 0.000 4.556 4.556 0.000 0.000 0.296 760 H CA 0.000 56.076 56.048 0.046 0.000 1.023 760 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 760 H HN 0.000 nan 8.280 nan 0.000 0.496