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 1p3o_1_E DATA FIRST_RESID 639 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVT IMPKDIQLAR RIRGERA 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 639 H HA 0.000 nan 4.556 nan 0.000 0.296 639 H C 0.000 175.221 175.328 -0.179 0.000 0.993 639 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 639 H CB 0.000 29.653 29.762 -0.182 0.000 1.292 640 R N 5.175 125.336 120.500 -0.564 0.000 2.512 640 R HA 0.259 4.599 4.340 0.000 0.000 0.291 640 R C -1.441 174.607 176.300 -0.419 0.000 1.097 640 R CA -0.549 55.357 56.100 -0.323 0.000 0.940 640 R CB 0.939 31.153 30.300 -0.143 0.000 1.198 640 R HN 0.366 nan 8.270 nan 0.000 0.429 641 Y N 2.668 122.913 120.300 -0.092 0.000 2.497 641 Y HA 0.161 4.711 4.550 0.000 0.000 0.334 641 Y C 0.977 176.846 175.900 -0.051 0.000 1.199 641 Y CA 0.086 58.153 58.100 -0.055 0.000 1.425 641 Y CB 0.689 39.169 38.460 0.033 0.000 1.291 641 Y HN 0.304 nan 8.280 nan 0.000 0.562 642 R N 4.637 125.206 120.500 0.115 0.000 2.590 642 R HA 0.108 4.449 4.340 0.000 0.000 0.274 642 R C -2.286 174.051 176.300 0.063 0.000 1.061 642 R CA -1.697 54.436 56.100 0.054 0.000 1.081 642 R CB -0.207 30.113 30.300 0.033 0.000 0.984 642 R HN 0.431 nan 8.270 nan 0.000 0.448 643 P HA -0.148 nan 4.420 nan 0.000 0.257 643 P C 0.475 177.787 177.300 0.020 0.000 1.162 643 P CA 1.041 64.158 63.100 0.028 0.000 0.762 643 P CB 0.569 32.279 31.700 0.015 0.000 0.753 644 G N 2.710 111.518 108.800 0.014 0.000 2.218 644 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 644 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 644 G C 1.041 175.933 174.900 -0.012 0.000 0.994 644 G CA 0.360 45.460 45.100 -0.000 0.000 0.637 644 G HN 0.462 nan 8.290 nan 0.000 0.505 645 T N 0.872 115.421 114.554 -0.008 0.000 2.851 645 T HA 0.046 4.396 4.350 0.000 0.000 0.262 645 T C 2.503 177.135 174.700 -0.113 0.000 1.043 645 T CA 1.806 63.878 62.100 -0.047 0.000 1.140 645 T CB -0.113 68.748 68.868 -0.013 0.000 0.872 645 T HN 0.297 nan 8.240 nan 0.000 0.446 646 V N 1.856 121.707 119.914 -0.105 0.000 2.453 646 V HA -0.075 4.045 4.120 0.000 0.000 0.247 646 V C 2.888 178.940 176.094 -0.070 0.000 1.048 646 V CA 1.366 63.593 62.300 -0.122 0.000 1.049 646 V CB -1.269 30.517 31.823 -0.062 0.000 0.672 646 V HN 0.487 nan 8.190 nan 0.000 0.457 647 A N 0.324 123.120 122.820 -0.040 0.000 1.865 647 A HA -0.199 4.121 4.320 0.000 0.000 0.217 647 A C 2.237 179.802 177.584 -0.031 0.000 1.191 647 A CA 2.021 54.043 52.037 -0.025 0.000 0.623 647 A CB -0.626 18.362 19.000 -0.020 0.000 0.826 647 A HN 0.492 nan 8.150 nan 0.000 0.444 648 L N -1.360 119.838 121.223 -0.042 0.000 2.083 648 L HA -0.170 4.171 4.340 0.000 0.000 0.209 648 L C 2.842 179.674 176.870 -0.062 0.000 1.083 648 L CA 1.487 56.301 54.840 -0.043 0.000 0.752 648 L CB -0.477 41.557 42.059 -0.042 0.000 0.899 648 L HN 0.426 nan 8.230 nan 0.000 0.433 649 R N 0.378 120.823 120.500 -0.091 0.000 2.096 649 R HA -0.188 4.152 4.340 0.000 0.000 0.235 649 R C 2.070 178.296 176.300 -0.124 0.000 1.127 649 R CA 1.617 57.646 56.100 -0.120 0.000 0.968 649 R CB -0.042 30.160 30.300 -0.164 0.000 0.861 649 R HN 0.458 nan 8.270 nan 0.000 0.440 650 E N -0.044 120.101 120.200 -0.091 0.000 2.152 650 E HA -0.132 4.218 4.350 0.000 0.000 0.192 650 E C 2.024 178.615 176.600 -0.014 0.000 0.983 650 E CA 0.970 57.321 56.400 -0.081 0.000 0.818 650 E CB 0.014 29.751 29.700 0.062 0.000 0.758 650 E HN 0.377 nan 8.360 nan 0.000 0.467 651 I N 0.858 121.434 120.570 0.010 0.000 2.142 651 I HA -0.282 3.888 4.170 0.000 0.000 0.240 651 I C 2.443 178.559 176.117 -0.002 0.000 1.078 651 I CA 1.195 62.516 61.300 0.034 0.000 1.343 651 I CB -0.266 37.739 38.000 0.008 0.000 1.046 651 I HN 0.026 nan 8.210 nan 0.000 0.405 652 R N 0.243 120.717 120.500 -0.044 0.000 2.105 652 R HA -0.200 4.140 4.340 0.000 0.000 0.239 652 R C 2.433 178.676 176.300 -0.094 0.000 1.135 652 R CA 1.335 57.402 56.100 -0.056 0.000 0.967 652 R CB -0.439 29.823 30.300 -0.064 0.000 0.861 652 R HN 0.356 nan 8.270 nan 0.000 0.442 653 R N 0.368 120.759 120.500 -0.182 0.000 2.070 653 R HA -0.177 4.164 4.340 0.000 0.000 0.232 653 R C 1.785 177.910 176.300 -0.292 0.000 1.138 653 R CA 1.809 57.718 56.100 -0.317 0.000 0.936 653 R CB -0.325 29.631 30.300 -0.574 0.000 0.839 653 R HN 0.289 nan 8.270 nan 0.000 0.429 654 Y N 0.372 120.656 120.300 -0.027 0.000 2.439 654 Y HA -0.052 4.499 4.550 0.000 0.000 0.292 654 Y C 2.422 178.311 175.900 -0.018 0.000 1.130 654 Y CA 0.620 58.707 58.100 -0.022 0.000 1.254 654 Y CB 0.180 38.625 38.460 -0.025 0.000 1.000 654 Y HN 0.228 nan 8.280 nan 0.000 0.554 655 Q N 0.285 120.145 119.800 0.100 0.000 2.378 655 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 655 Q C 1.890 177.910 176.000 0.032 0.000 0.954 655 Q CA 0.813 56.651 55.803 0.059 0.000 0.901 655 Q CB 0.034 28.792 28.738 0.034 0.000 0.981 655 Q HN 0.423 nan 8.270 nan 0.000 0.483 656 K N 0.887 121.295 120.400 0.012 0.000 2.361 656 K HA -0.007 4.313 4.320 0.000 0.000 0.196 656 K C 0.554 177.159 176.600 0.007 0.000 1.039 656 K CA 0.372 56.657 56.287 -0.004 0.000 1.001 656 K CB 0.466 32.947 32.500 -0.033 0.000 0.795 656 K HN 0.102 nan 8.250 nan 0.000 0.495 657 S N -1.336 114.383 115.700 0.033 0.000 2.766 657 S HA 0.260 4.730 4.470 0.000 0.000 0.307 657 S C 0.546 175.179 174.600 0.054 0.000 1.121 657 S CA -0.287 57.939 58.200 0.043 0.000 0.980 657 S CB 1.514 64.750 63.200 0.060 0.000 1.159 657 S HN 0.156 nan 8.310 nan 0.000 0.546 658 T N -3.000 111.580 114.554 0.043 0.000 3.087 658 T HA 0.291 4.641 4.350 0.000 0.000 0.283 658 T C -0.346 174.365 174.700 0.020 0.000 0.956 658 T CA -0.364 61.753 62.100 0.029 0.000 0.894 658 T CB -0.508 68.369 68.868 0.015 0.000 1.160 658 T HN 0.674 nan 8.240 nan 0.000 0.532 659 E N 2.083 122.302 120.200 0.030 0.000 2.404 659 E HA 0.477 4.827 4.350 0.000 0.000 0.261 659 E C -0.080 176.514 176.600 -0.010 0.000 1.074 659 E CA -0.567 55.841 56.400 0.012 0.000 0.917 659 E CB 0.357 30.073 29.700 0.027 0.000 0.965 659 E HN 0.354 nan 8.360 nan 0.000 0.433 660 L N 1.637 122.836 121.223 -0.040 0.000 2.473 660 L HA 0.030 4.370 4.340 0.000 0.000 0.268 660 L C 0.850 177.675 176.870 -0.075 0.000 1.215 660 L CA -0.027 54.766 54.840 -0.078 0.000 0.823 660 L CB 0.164 42.151 42.059 -0.120 0.000 1.099 660 L HN 0.580 nan 8.230 nan 0.000 0.483 661 L N 2.457 123.618 121.223 -0.103 0.000 2.766 661 L HA 0.337 4.677 4.340 0.000 0.000 0.242 661 L C 0.245 177.061 176.870 -0.089 0.000 1.136 661 L CA -0.002 54.765 54.840 -0.122 0.000 0.933 661 L CB 0.261 42.195 42.059 -0.208 0.000 1.241 661 L HN 0.444 nan 8.230 nan 0.000 0.522 662 I N 0.598 121.120 120.570 -0.079 0.000 2.385 662 I HA 0.238 4.408 4.170 0.000 0.000 0.294 662 I C 0.302 176.411 176.117 -0.013 0.000 0.988 662 I CA -0.765 60.518 61.300 -0.030 0.000 1.265 662 I CB 1.060 39.051 38.000 -0.016 0.000 1.388 662 I HN 0.031 nan 8.210 nan 0.000 0.480 663 R N 5.427 125.942 120.500 0.025 0.000 2.585 663 R HA 0.026 4.367 4.340 0.000 0.000 0.275 663 R C 0.910 177.245 176.300 0.059 0.000 1.018 663 R CA 0.126 56.246 56.100 0.032 0.000 1.072 663 R CB 0.268 30.590 30.300 0.038 0.000 0.953 663 R HN 0.632 nan 8.270 nan 0.000 0.419 664 K N 1.560 121.984 120.400 0.041 0.000 1.978 664 K HA -0.204 4.116 4.320 0.000 0.000 0.214 664 K C 1.979 178.635 176.600 0.094 0.000 1.049 664 K CA 1.243 57.567 56.287 0.062 0.000 0.939 664 K CB -0.227 32.292 32.500 0.031 0.000 0.721 664 K HN 0.228 nan 8.250 nan 0.000 0.441 665 L N 1.656 122.914 121.223 0.058 0.000 1.990 665 L HA -0.144 4.196 4.340 0.000 0.000 0.213 665 L C -1.174 175.723 176.870 0.045 0.000 1.072 665 L CA 1.964 56.830 54.840 0.043 0.000 0.755 665 L CB -1.098 40.977 42.059 0.026 0.000 0.889 665 L HN 0.054 nan 8.230 nan 0.000 0.432 666 P HA -0.232 nan 4.420 nan 0.000 0.216 666 P C 1.690 179.017 177.300 0.045 0.000 1.153 666 P CA 1.588 64.713 63.100 0.042 0.000 0.858 666 P CB -0.255 31.478 31.700 0.055 0.000 0.789 667 F N 0.367 120.297 119.950 -0.033 0.000 2.134 667 F HA -0.210 4.317 4.527 0.000 0.000 0.299 667 F C 2.492 178.246 175.800 -0.076 0.000 1.097 667 F CA 1.645 59.618 58.000 -0.045 0.000 1.264 667 F CB -0.725 38.251 39.000 -0.040 0.000 1.001 667 F HN -0.112 nan 8.300 nan 0.000 0.479 668 Q N 0.082 119.893 119.800 0.018 0.000 2.096 668 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 668 Q C 2.384 178.261 176.000 -0.206 0.000 0.982 668 Q CA 1.782 57.519 55.803 -0.110 0.000 0.850 668 Q CB -0.120 28.597 28.738 -0.036 0.000 0.901 668 Q HN 0.396 nan 8.270 nan 0.000 0.422 669 R N -0.142 120.277 120.500 -0.136 0.000 2.096 669 R HA -0.157 4.184 4.340 0.000 0.000 0.235 669 R C 2.364 178.561 176.300 -0.172 0.000 1.127 669 R CA 1.184 57.211 56.100 -0.122 0.000 0.968 669 R CB -0.382 29.877 30.300 -0.069 0.000 0.861 669 R HN 0.269 nan 8.270 nan 0.000 0.440 670 L N 0.686 121.762 121.223 -0.246 0.000 2.093 670 L HA -0.110 4.230 4.340 0.000 0.000 0.208 670 L C 2.043 178.719 176.870 -0.323 0.000 1.085 670 L CA 1.387 56.063 54.840 -0.273 0.000 0.755 670 L CB -0.125 41.731 42.059 -0.338 0.000 0.904 670 L HN -0.113 nan 8.230 nan 0.000 0.435 671 V N -0.154 119.476 119.914 -0.473 0.000 2.307 671 V HA -0.253 3.867 4.120 0.000 0.000 0.245 671 V C 2.696 178.607 176.094 -0.305 0.000 1.045 671 V CA 2.012 64.040 62.300 -0.453 0.000 1.024 671 V CB -0.572 30.873 31.823 -0.630 0.000 0.651 671 V HN 0.440 nan 8.190 nan 0.000 0.449 672 R N -0.266 120.054 120.500 -0.300 0.000 2.096 672 R HA -0.208 4.132 4.340 0.000 0.000 0.235 672 R C 2.370 178.665 176.300 -0.008 0.000 1.127 672 R CA 1.791 57.825 56.100 -0.110 0.000 0.968 672 R CB -0.294 29.954 30.300 -0.087 0.000 0.861 672 R HN 0.660 nan 8.270 nan 0.000 0.440 673 E N 1.109 121.278 120.200 -0.051 0.000 2.028 673 E HA -0.178 4.172 4.350 0.000 0.000 0.191 673 E C 1.943 178.553 176.600 0.017 0.000 0.988 673 E CA 1.106 57.495 56.400 -0.019 0.000 0.799 673 E CB -0.023 29.651 29.700 -0.044 0.000 0.755 673 E HN 0.258 nan 8.360 nan 0.000 0.447 674 I N 1.160 121.739 120.570 0.015 0.000 2.361 674 I HA -0.261 3.909 4.170 0.000 0.000 0.251 674 I C 2.547 178.825 176.117 0.267 0.000 1.133 674 I CA 1.019 62.380 61.300 0.102 0.000 1.413 674 I CB -0.278 37.779 38.000 0.095 0.000 1.073 674 I HN 0.201 nan 8.210 nan 0.000 0.424 675 A N 0.019 122.976 122.820 0.228 0.000 1.873 675 A HA -0.261 4.059 4.320 0.000 0.000 0.215 675 A C 2.323 180.068 177.584 0.268 0.000 1.186 675 A CA 1.601 53.828 52.037 0.317 0.000 0.616 675 A CB -0.693 18.554 19.000 0.412 0.000 0.823 675 A HN 0.462 nan 8.150 nan 0.000 0.442 676 Q N -0.429 119.475 119.800 0.174 0.000 2.135 676 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 676 Q C 1.033 177.078 176.000 0.076 0.000 0.981 676 Q CA 1.839 57.709 55.803 0.111 0.000 0.856 676 Q CB -0.182 28.598 28.738 0.070 0.000 0.902 676 Q HN 0.580 nan 8.270 nan 0.000 0.425 677 D N -0.703 119.725 120.400 0.045 0.000 2.263 677 D HA -0.126 4.514 4.640 0.000 0.000 0.208 677 D C 1.165 177.388 176.300 -0.128 0.000 0.971 677 D CA 0.873 54.833 54.000 -0.067 0.000 0.867 677 D CB -0.065 40.649 40.800 -0.142 0.000 0.929 677 D HN 0.301 nan 8.370 nan 0.000 0.492 678 F N -0.098 119.857 119.950 0.008 0.000 2.374 678 F HA 0.138 4.665 4.527 0.000 0.000 0.291 678 F C 1.236 177.036 175.800 0.000 0.000 1.084 678 F CA 0.499 58.502 58.000 0.004 0.000 1.413 678 F CB 0.597 39.602 39.000 0.009 0.000 1.099 678 F HN -0.340 nan 8.300 nan 0.000 0.534 679 K N 0.439 120.959 120.400 0.200 0.000 2.571 679 K HA 0.198 4.519 4.320 0.000 0.000 0.252 679 K C -0.687 175.957 176.600 0.073 0.000 0.956 679 K CA -0.201 56.149 56.287 0.105 0.000 0.822 679 K CB 1.493 34.042 32.500 0.082 0.000 1.286 679 K HN 0.073 nan 8.250 nan 0.000 0.439 680 T N -0.358 114.223 114.554 0.045 0.000 2.788 680 T HA 0.256 4.606 4.350 0.000 0.000 0.287 680 T C -0.393 174.322 174.700 0.025 0.000 1.007 680 T CA -0.258 61.863 62.100 0.035 0.000 1.005 680 T CB 0.152 69.033 68.868 0.021 0.000 1.012 680 T HN 0.608 nan 8.240 nan 0.000 0.530 681 D N -0.054 120.361 120.400 0.025 0.000 3.205 681 D HA -0.090 4.550 4.640 0.000 0.000 0.227 681 D C -1.042 175.259 176.300 0.001 0.000 1.171 681 D CA 0.556 54.565 54.000 0.015 0.000 0.929 681 D CB -1.295 39.508 40.800 0.006 0.000 0.900 681 D HN 0.538 nan 8.370 nan 0.000 0.404 682 L N 0.699 121.927 121.223 0.010 0.000 2.401 682 L HA 0.582 4.923 4.340 0.000 0.000 0.266 682 L C 0.439 177.287 176.870 -0.036 0.000 0.991 682 L CA -0.959 53.850 54.840 -0.052 0.000 0.818 682 L CB 1.939 43.948 42.059 -0.083 0.000 1.321 682 L HN 0.043 nan 8.230 nan 0.000 0.413 683 R N 1.798 122.225 120.500 -0.121 0.000 2.732 683 R HA 0.638 4.978 4.340 0.000 0.000 0.278 683 R C -1.621 174.577 176.300 -0.170 0.000 0.976 683 R CA -0.683 55.393 56.100 -0.040 0.000 0.963 683 R CB 2.208 32.496 30.300 -0.019 0.000 1.150 683 R HN 0.274 nan 8.270 nan 0.000 0.478 684 F N 1.022 120.976 119.950 0.005 0.000 2.493 684 F HA 0.266 4.794 4.527 0.000 0.000 0.329 684 F C 0.455 176.261 175.800 0.011 0.000 1.126 684 F CA -0.714 57.291 58.000 0.008 0.000 0.937 684 F CB 1.968 40.974 39.000 0.012 0.000 1.146 684 F HN 0.190 nan 8.300 nan 0.000 0.442 685 Q N 1.455 121.358 119.800 0.171 0.000 2.364 685 Q HA 0.083 4.424 4.340 0.000 0.000 0.267 685 Q C 1.284 177.371 176.000 0.144 0.000 0.999 685 Q CA 0.334 56.205 55.803 0.114 0.000 0.886 685 Q CB 1.172 29.953 28.738 0.072 0.000 1.243 685 Q HN 0.913 nan 8.270 nan 0.000 0.415 686 S N 0.865 116.624 115.700 0.099 0.000 2.370 686 S HA -0.244 4.226 4.470 0.000 0.000 0.226 686 S C 1.963 176.612 174.600 0.081 0.000 1.033 686 S CA 1.663 59.913 58.200 0.084 0.000 1.011 686 S CB -0.479 62.754 63.200 0.056 0.000 0.852 686 S HN 0.751 nan 8.310 nan 0.000 0.457 687 S N 2.475 118.217 115.700 0.070 0.000 2.442 687 S HA 0.103 4.573 4.470 0.000 0.000 0.236 687 S C 1.966 176.613 174.600 0.079 0.000 1.007 687 S CA 0.815 59.051 58.200 0.059 0.000 0.965 687 S CB -0.813 62.414 63.200 0.044 0.000 0.773 687 S HN 0.830 nan 8.310 nan 0.000 0.504 688 A N 1.292 124.184 122.820 0.120 0.000 1.929 688 A HA 0.157 4.477 4.320 0.000 0.000 0.216 688 A C 2.361 180.047 177.584 0.171 0.000 1.176 688 A CA 1.389 53.525 52.037 0.164 0.000 0.628 688 A CB -0.895 18.255 19.000 0.250 0.000 0.816 688 A HN 0.481 nan 8.150 nan 0.000 0.444 689 V N -0.161 119.839 119.914 0.143 0.000 2.427 689 V HA -0.225 3.895 4.120 0.000 0.000 0.248 689 V C 2.593 178.761 176.094 0.123 0.000 1.051 689 V CA 1.731 64.083 62.300 0.087 0.000 1.048 689 V CB -0.651 31.180 31.823 0.014 0.000 0.666 689 V HN 0.465 nan 8.190 nan 0.000 0.456 690 M N -0.001 119.643 119.600 0.073 0.000 2.200 690 M HA -0.017 4.463 4.480 0.000 0.000 0.265 690 M C 2.415 178.720 176.300 0.009 0.000 1.066 690 M CA 1.900 57.213 55.300 0.021 0.000 1.127 690 M CB -1.444 31.164 32.600 0.012 0.000 1.379 690 M HN 0.393 nan 8.290 nan 0.000 0.420 691 A N 0.407 123.253 122.820 0.042 0.000 1.902 691 A HA -0.133 4.187 4.320 0.000 0.000 0.217 691 A C 2.284 179.895 177.584 0.045 0.000 1.181 691 A CA 1.342 53.401 52.037 0.036 0.000 0.623 691 A CB -0.942 18.088 19.000 0.049 0.000 0.818 691 A HN 0.472 nan 8.150 nan 0.000 0.443 692 L N -1.087 120.196 121.223 0.101 0.000 2.141 692 L HA -0.207 4.133 4.340 0.000 0.000 0.209 692 L C 2.829 179.778 176.870 0.132 0.000 1.094 692 L CA 1.648 56.586 54.840 0.163 0.000 0.763 692 L CB -0.388 41.822 42.059 0.251 0.000 0.908 692 L HN 0.575 nan 8.230 nan 0.000 0.437 693 Q N -0.241 119.513 119.800 -0.077 0.000 2.137 693 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 693 Q C 2.087 177.891 176.000 -0.326 0.000 0.960 693 Q CA 0.922 56.333 55.803 -0.653 0.000 0.847 693 Q CB 0.252 28.458 28.738 -0.887 0.000 0.915 693 Q HN 0.387 nan 8.270 nan 0.000 0.448 694 E N 0.121 120.227 120.200 -0.155 0.000 2.110 694 E HA -0.170 4.180 4.350 0.000 0.000 0.193 694 E C 1.784 178.358 176.600 -0.043 0.000 0.988 694 E CA 1.113 57.459 56.400 -0.089 0.000 0.804 694 E CB -0.077 29.595 29.700 -0.046 0.000 0.745 694 E HN 0.448 nan 8.360 nan 0.000 0.458 695 A N 0.950 123.762 122.820 -0.014 0.000 1.897 695 A HA -0.091 4.229 4.320 0.000 0.000 0.215 695 A C 2.492 180.111 177.584 0.059 0.000 1.181 695 A CA 1.410 53.463 52.037 0.026 0.000 0.620 695 A CB -0.362 18.654 19.000 0.027 0.000 0.821 695 A HN 0.146 nan 8.150 nan 0.000 0.443 696 S N 0.261 115.991 115.700 0.050 0.000 2.353 696 S HA -0.194 4.276 4.470 0.000 0.000 0.222 696 S C 1.823 176.491 174.600 0.113 0.000 1.035 696 S CA 1.661 59.929 58.200 0.113 0.000 1.025 696 S CB -0.413 62.889 63.200 0.170 0.000 0.902 696 S HN 0.704 nan 8.310 nan 0.000 0.440 697 E N 1.340 121.538 120.200 -0.003 0.000 2.150 697 E HA -0.061 4.289 4.350 0.000 0.000 0.193 697 E C 2.332 178.946 176.600 0.023 0.000 0.985 697 E CA 0.885 57.283 56.400 -0.004 0.000 0.814 697 E CB -0.260 29.398 29.700 -0.072 0.000 0.752 697 E HN 0.520 nan 8.360 nan 0.000 0.466 698 A N 1.157 123.996 122.820 0.032 0.000 1.902 698 A HA -0.209 4.112 4.320 0.000 0.000 0.217 698 A C 2.051 179.668 177.584 0.054 0.000 1.181 698 A CA 1.324 53.383 52.037 0.037 0.000 0.623 698 A CB -0.695 18.328 19.000 0.038 0.000 0.818 698 A HN 0.405 nan 8.150 nan 0.000 0.443 699 Y N 0.464 120.747 120.300 -0.029 0.000 2.163 699 Y HA -0.111 4.440 4.550 0.000 0.000 0.288 699 Y C 1.923 177.779 175.900 -0.073 0.000 1.136 699 Y CA 1.736 59.812 58.100 -0.040 0.000 1.147 699 Y CB -0.323 38.117 38.460 -0.033 0.000 0.987 699 Y HN 0.179 nan 8.280 nan 0.000 0.509 700 L N -0.746 120.381 121.223 -0.159 0.000 2.083 700 L HA -0.210 4.130 4.340 0.000 0.000 0.209 700 L C 2.311 179.019 176.870 -0.270 0.000 1.083 700 L CA 1.186 55.829 54.840 -0.329 0.000 0.752 700 L CB -0.681 41.327 42.059 -0.084 0.000 0.899 700 L HN 0.201 nan 8.230 nan 0.000 0.433 701 V N -0.052 119.827 119.914 -0.059 0.000 2.358 701 V HA -0.229 3.891 4.120 0.000 0.000 0.246 701 V C 2.725 178.811 176.094 -0.014 0.000 1.047 701 V CA 1.671 64.005 62.300 0.057 0.000 1.035 701 V CB -0.765 31.085 31.823 0.046 0.000 0.658 701 V HN 0.462 nan 8.190 nan 0.000 0.452 702 A N -0.129 122.626 122.820 -0.108 0.000 1.930 702 A HA -0.168 4.152 4.320 0.000 0.000 0.217 702 A C 2.144 179.619 177.584 -0.182 0.000 1.175 702 A CA 1.887 53.854 52.037 -0.116 0.000 0.627 702 A CB -0.520 18.408 19.000 -0.119 0.000 0.815 702 A HN 0.444 nan 8.150 nan 0.000 0.443 703 L N -1.280 119.719 121.223 -0.373 0.000 2.083 703 L HA -0.020 4.320 4.340 0.000 0.000 0.209 703 L C 2.151 178.866 176.870 -0.258 0.000 1.083 703 L CA 1.738 56.320 54.840 -0.430 0.000 0.752 703 L CB -0.728 40.884 42.059 -0.744 0.000 0.899 703 L HN 0.427 nan 8.230 nan 0.000 0.433 704 F N -0.020 119.852 119.950 -0.132 0.000 2.186 704 F HA -0.173 4.354 4.527 0.000 0.000 0.299 704 F C 2.318 178.083 175.800 -0.058 0.000 1.090 704 F CA 1.058 59.011 58.000 -0.079 0.000 1.307 704 F CB -0.135 38.827 39.000 -0.064 0.000 1.019 704 F HN 0.194 nan 8.300 nan 0.000 0.489 705 E N 0.352 120.622 120.200 0.117 0.000 2.038 705 E HA -0.231 4.120 4.350 0.000 0.000 0.195 705 E C 1.653 178.275 176.600 0.036 0.000 1.000 705 E CA 1.532 57.968 56.400 0.060 0.000 0.803 705 E CB -0.320 29.396 29.700 0.026 0.000 0.750 705 E HN 0.354 nan 8.360 nan 0.000 0.448 706 D N 0.376 120.777 120.400 0.001 0.000 2.123 706 D HA -0.127 4.513 4.640 0.000 0.000 0.196 706 D C 2.049 178.355 176.300 0.010 0.000 0.992 706 D CA 1.475 55.468 54.000 -0.012 0.000 0.833 706 D CB -0.564 40.208 40.800 -0.046 0.000 0.954 706 D HN 0.122 nan 8.370 nan 0.000 0.455 707 T N 0.726 115.298 114.554 0.031 0.000 2.684 707 T HA -0.185 4.165 4.350 0.000 0.000 0.267 707 T C 1.733 176.479 174.700 0.077 0.000 1.036 707 T CA 1.415 63.555 62.100 0.066 0.000 1.148 707 T CB -0.348 68.608 68.868 0.147 0.000 0.863 707 T HN 0.082 nan 8.240 nan 0.000 0.436 708 N N 1.063 119.814 118.700 0.085 0.000 2.104 708 N HA -0.014 4.726 4.740 0.000 0.000 0.190 708 N C 1.722 177.262 175.510 0.050 0.000 1.024 708 N CA 1.123 54.209 53.050 0.060 0.000 0.853 708 N CB -0.529 37.988 38.487 0.051 0.000 1.008 708 N HN 0.346 nan 8.380 nan 0.000 0.424 709 L N -0.551 120.698 121.223 0.043 0.000 2.131 709 L HA -0.167 4.173 4.340 0.000 0.000 0.210 709 L C 2.256 179.163 176.870 0.063 0.000 1.092 709 L CA 0.689 55.555 54.840 0.044 0.000 0.759 709 L CB -0.351 41.722 42.059 0.023 0.000 0.903 709 L HN 0.331 nan 8.230 nan 0.000 0.435 710 C N -0.635 118.695 119.300 0.050 0.000 2.457 710 C HA -0.033 4.427 4.460 0.000 0.000 0.278 710 C C 3.084 178.135 174.990 0.101 0.000 1.309 710 C CA 0.531 59.589 59.018 0.066 0.000 1.735 710 C CB -0.851 26.909 27.740 0.033 0.000 1.992 710 C HN 0.603 nan 8.230 nan 0.000 0.493 711 A N 0.973 123.838 122.820 0.074 0.000 1.858 711 A HA -0.115 4.205 4.320 0.000 0.000 0.216 711 A C 1.970 179.592 177.584 0.063 0.000 1.190 711 A CA 1.588 53.662 52.037 0.062 0.000 0.617 711 A CB -0.665 18.363 19.000 0.046 0.000 0.827 711 A HN 0.555 nan 8.150 nan 0.000 0.443 712 I N -1.009 119.598 120.570 0.062 0.000 2.335 712 I HA -0.299 3.871 4.170 0.000 0.000 0.251 712 I C 2.417 178.573 176.117 0.066 0.000 1.129 712 I CA 1.796 63.127 61.300 0.051 0.000 1.402 712 I CB -0.476 37.553 38.000 0.048 0.000 1.069 712 I HN 0.535 nan 8.210 nan 0.000 0.424 713 H N 1.136 120.210 119.070 0.008 0.000 2.456 713 H HA -0.050 4.506 4.556 0.000 0.000 0.296 713 H C 1.952 177.284 175.328 0.007 0.000 1.079 713 H CA 1.368 57.420 56.048 0.007 0.000 1.322 713 H CB 0.144 29.910 29.762 0.007 0.000 1.388 713 H HN 0.317 nan 8.280 nan 0.000 0.538 714 A N 0.096 122.929 122.820 0.023 0.000 2.278 714 A HA 0.145 4.465 4.320 0.000 0.000 0.212 714 A C 0.549 178.112 177.584 -0.034 0.000 1.213 714 A CA 0.167 52.194 52.037 -0.017 0.000 0.840 714 A CB -0.210 18.809 19.000 0.033 0.000 0.866 714 A HN 0.478 nan 8.150 nan 0.000 0.489 715 K N -0.657 119.718 120.400 -0.041 0.000 3.096 715 K HA -0.178 4.142 4.320 0.000 0.000 0.266 715 K C -0.369 176.224 176.600 -0.011 0.000 1.043 715 K CA 0.888 57.156 56.287 -0.031 0.000 0.758 715 K CB -1.248 31.226 32.500 -0.045 0.000 1.260 715 K HN 0.668 nan 8.250 nan 0.000 0.481 716 R N -0.577 119.924 120.500 0.001 0.000 2.888 716 R HA 0.432 4.772 4.340 0.000 0.000 0.264 716 R C 0.958 177.263 176.300 0.010 0.000 1.045 716 R CA -0.346 55.758 56.100 0.006 0.000 0.962 716 R CB 1.589 31.896 30.300 0.012 0.000 1.210 716 R HN 0.052 nan 8.270 nan 0.000 0.479 717 V N -3.160 116.758 119.914 0.007 0.000 3.432 717 V HA 0.276 4.396 4.120 0.000 0.000 0.298 717 V C 0.033 176.129 176.094 0.003 0.000 1.464 717 V CA -0.040 62.263 62.300 0.005 0.000 1.046 717 V CB 1.126 32.949 31.823 0.000 0.000 0.887 717 V HN 0.545 nan 8.190 nan 0.000 0.441 718 T N 4.759 119.317 114.554 0.006 0.000 2.758 718 T HA 0.647 4.997 4.350 0.000 0.000 0.285 718 T C 0.075 174.784 174.700 0.014 0.000 0.981 718 T CA -0.148 61.954 62.100 0.003 0.000 0.965 718 T CB 1.377 70.248 68.868 0.004 0.000 0.927 718 T HN 0.539 nan 8.240 nan 0.000 0.448 719 I N 1.840 122.417 120.570 0.012 0.000 2.588 719 I HA 0.536 4.706 4.170 0.000 0.000 0.283 719 I C -0.180 175.964 176.117 0.045 0.000 1.119 719 I CA -0.334 60.990 61.300 0.039 0.000 1.419 719 I CB 0.375 38.409 38.000 0.058 0.000 1.394 719 I HN 0.469 nan 8.210 nan 0.000 0.562 720 M N 4.935 124.568 119.600 0.055 0.000 2.691 720 M HA 0.420 4.900 4.480 0.000 0.000 0.293 720 M C -2.100 174.236 176.300 0.059 0.000 1.259 720 M CA -1.579 53.751 55.300 0.050 0.000 0.827 720 M CB 1.694 34.315 32.600 0.036 0.000 1.753 720 M HN 0.202 nan 8.290 nan 0.000 0.465 721 P HA -0.229 nan 4.420 nan 0.000 0.216 721 P C 0.936 178.259 177.300 0.038 0.000 1.157 721 P CA 1.730 64.858 63.100 0.048 0.000 0.880 721 P CB -0.151 31.572 31.700 0.039 0.000 0.791 722 K N -0.750 119.671 120.400 0.034 0.000 2.218 722 K HA -0.189 4.131 4.320 0.000 0.000 0.205 722 K C 1.192 177.811 176.600 0.031 0.000 1.046 722 K CA 1.821 58.126 56.287 0.030 0.000 0.933 722 K CB -0.789 31.728 32.500 0.029 0.000 0.728 722 K HN 0.147 nan 8.250 nan 0.000 0.454 723 D N 1.488 121.911 120.400 0.039 0.000 2.137 723 D HA -0.021 4.619 4.640 0.000 0.000 0.202 723 D C 2.181 178.498 176.300 0.028 0.000 0.970 723 D CA 0.935 54.959 54.000 0.040 0.000 0.837 723 D CB -0.119 40.714 40.800 0.055 0.000 0.981 723 D HN 0.254 nan 8.370 nan 0.000 0.475 724 I N 1.113 121.702 120.570 0.032 0.000 2.264 724 I HA -0.292 3.878 4.170 0.000 0.000 0.248 724 I C 2.371 178.484 176.117 -0.007 0.000 1.111 724 I CA 1.240 62.540 61.300 0.001 0.000 1.382 724 I CB -0.239 37.763 38.000 0.002 0.000 1.060 724 I HN -0.009 nan 8.210 nan 0.000 0.418 725 Q N 0.005 119.810 119.800 0.008 0.000 2.167 725 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 725 Q C 2.196 178.198 176.000 0.004 0.000 0.970 725 Q CA 1.134 56.942 55.803 0.008 0.000 0.855 725 Q CB -0.069 28.678 28.738 0.014 0.000 0.911 725 Q HN 0.379 nan 8.270 nan 0.000 0.438 726 L N 0.080 121.306 121.223 0.005 0.000 2.156 726 L HA 0.025 4.365 4.340 0.000 0.000 0.208 726 L C 1.995 178.857 176.870 -0.014 0.000 1.095 726 L CA 1.541 56.380 54.840 -0.002 0.000 0.770 726 L CB -0.442 41.619 42.059 0.003 0.000 0.914 726 L HN 0.081 nan 8.230 nan 0.000 0.439 727 A N -0.348 122.462 122.820 -0.017 0.000 1.929 727 A HA -0.111 4.209 4.320 0.000 0.000 0.216 727 A C 2.354 179.923 177.584 -0.025 0.000 1.176 727 A CA 1.240 53.259 52.037 -0.029 0.000 0.628 727 A CB -0.404 18.571 19.000 -0.041 0.000 0.816 727 A HN 0.470 nan 8.150 nan 0.000 0.444 728 R N -0.917 119.573 120.500 -0.016 0.000 2.119 728 R HA -0.015 4.325 4.340 0.000 0.000 0.222 728 R C 2.366 178.670 176.300 0.007 0.000 1.088 728 R CA 1.143 57.244 56.100 0.002 0.000 0.984 728 R CB -0.254 30.055 30.300 0.016 0.000 0.884 728 R HN 0.557 nan 8.270 nan 0.000 0.447 729 R N 1.321 121.822 120.500 0.001 0.000 2.075 729 R HA -0.037 4.303 4.340 0.000 0.000 0.232 729 R C 2.098 178.397 176.300 -0.002 0.000 1.126 729 R CA 1.203 57.304 56.100 0.002 0.000 0.963 729 R CB -0.126 30.175 30.300 0.001 0.000 0.858 729 R HN 0.134 nan 8.270 nan 0.000 0.435 730 I N 0.171 120.736 120.570 -0.010 0.000 2.286 730 I HA -0.192 3.978 4.170 0.000 0.000 0.245 730 I C 2.312 178.424 176.117 -0.008 0.000 1.104 730 I CA 1.054 62.345 61.300 -0.014 0.000 1.397 730 I CB -0.218 37.766 38.000 -0.028 0.000 1.072 730 I HN 0.185 nan 8.210 nan 0.000 0.417 731 R N 0.724 121.221 120.500 -0.005 0.000 2.159 731 R HA -0.116 4.224 4.340 0.000 0.000 0.237 731 R C 1.409 177.717 176.300 0.013 0.000 1.131 731 R CA 1.105 57.207 56.100 0.004 0.000 0.982 731 R CB -0.245 30.062 30.300 0.012 0.000 0.868 731 R HN 0.582 nan 8.270 nan 0.000 0.453 732 G N 0.218 109.025 108.800 0.012 0.000 2.148 732 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 732 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 732 G C 0.237 175.148 174.900 0.018 0.000 0.993 732 G CA 0.068 45.176 45.100 0.012 0.000 0.661 732 G HN 0.411 nan 8.290 nan 0.000 0.518 733 E N -0.168 120.047 120.200 0.026 0.000 2.476 733 E HA 0.206 4.556 4.350 0.000 0.000 0.191 733 E C 1.647 178.260 176.600 0.022 0.000 1.064 733 E CA 0.693 57.111 56.400 0.031 0.000 0.866 733 E CB 0.025 29.759 29.700 0.057 0.000 0.952 733 E HN 0.767 nan 8.360 nan 0.000 0.492 734 R N -1.824 118.685 120.500 0.016 0.000 2.531 734 R HA 0.198 4.539 4.340 0.000 0.000 0.093 734 R C -0.099 176.206 176.300 0.009 0.000 0.512 734 R CA 0.057 56.164 56.100 0.012 0.000 0.739 734 R CB -0.974 29.334 30.300 0.014 0.000 0.992 734 R HN 0.014 nan 8.270 nan 0.000 0.573 735 A N 0.000 122.824 122.820 0.007 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.040 52.037 0.005 0.000 0.836 735 A CB 0.000 19.002 19.000 0.003 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486