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 1d8f_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.808 175.800 0.014 0.000 0.967 583 F CA 0.000 58.014 58.000 0.023 0.000 1.383 583 F CB 0.000 39.014 39.000 0.023 0.000 1.145 584 R N -0.049 120.646 120.500 0.325 0.000 2.680 584 R HA 0.774 5.115 4.340 0.001 0.000 0.269 584 R C -1.164 175.241 176.300 0.175 0.000 1.026 584 R CA -0.425 55.794 56.100 0.199 0.000 0.889 584 R CB 2.400 32.780 30.300 0.133 0.000 1.241 584 R HN 1.059 nan 8.270 nan 0.000 0.463 585 T N -1.927 112.687 114.554 0.101 0.000 2.858 585 T HA 0.626 4.976 4.350 0.001 0.000 0.285 585 T C -0.328 174.285 174.700 -0.145 0.000 1.052 585 T CA -0.741 61.347 62.100 -0.020 0.000 1.009 585 T CB 0.755 69.657 68.868 0.057 0.000 1.241 585 T HN 0.183 nan 8.240 nan 0.000 0.542 586 F N 1.065 120.974 119.950 -0.069 0.000 2.378 586 F HA 0.465 4.992 4.527 0.001 0.000 0.319 586 F C -1.968 173.735 175.800 -0.161 0.000 1.155 586 F CA -2.203 55.665 58.000 -0.221 0.000 1.157 586 F CB -0.001 38.856 39.000 -0.237 0.000 1.252 586 F HN 0.327 nan 8.300 nan 0.000 0.550 587 P HA 0.102 nan 4.420 nan 0.000 0.261 587 P C 0.464 177.754 177.300 -0.016 0.000 1.183 587 P CA 1.268 64.357 63.100 -0.018 0.000 0.761 587 P CB 0.277 31.950 31.700 -0.045 0.000 0.785 588 G N 3.860 112.650 108.800 -0.017 0.000 2.179 588 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 588 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 588 G C 0.556 175.443 174.900 -0.022 0.000 0.977 588 G CA -0.085 45.001 45.100 -0.024 0.000 0.641 588 G HN 0.628 nan 8.290 nan 0.000 0.533 589 I N 0.062 120.631 120.570 -0.003 0.000 6.992 589 I HA -0.158 4.013 4.170 0.001 0.000 0.126 589 I C -1.422 174.671 176.117 -0.041 0.000 1.809 589 I CA 0.558 61.855 61.300 -0.004 0.000 2.121 589 I CB -1.330 36.663 38.000 -0.012 0.000 3.531 589 I HN 0.348 nan 8.210 nan 0.000 0.194 590 P HA 0.290 nan 4.420 nan 0.000 0.282 590 P C -0.595 176.610 177.300 -0.159 0.000 1.262 590 P CA 0.030 63.055 63.100 -0.124 0.000 0.773 590 P CB 1.285 32.878 31.700 -0.178 0.000 0.879 591 K N 1.941 122.242 120.400 -0.166 0.000 2.466 591 K HA 0.468 4.788 4.320 0.001 0.000 0.260 591 K C -0.990 175.589 176.600 -0.036 0.000 1.011 591 K CA -1.055 55.155 56.287 -0.128 0.000 0.871 591 K CB 0.983 33.351 32.500 -0.221 0.000 1.404 591 K HN 0.215 nan 8.250 nan 0.000 0.450 592 W N 1.288 122.735 121.300 0.245 0.000 2.202 592 W HA 0.317 4.977 4.660 0.001 0.000 0.332 592 W C 1.687 178.301 176.519 0.159 0.000 1.263 592 W CA -0.404 57.038 57.345 0.162 0.000 1.223 592 W CB 0.732 30.253 29.460 0.103 0.000 1.128 592 W HN 0.681 nan 8.180 nan 0.000 0.573 593 R N 1.325 122.025 120.500 0.333 0.000 2.112 593 R HA -0.024 4.316 4.340 0.001 0.000 0.216 593 R C 0.323 176.725 176.300 0.169 0.000 1.080 593 R CA 0.679 56.898 56.100 0.199 0.000 0.996 593 R CB 0.049 30.428 30.300 0.131 0.000 0.902 593 R HN 0.512 nan 8.270 nan 0.000 0.449 594 K N -0.480 120.016 120.400 0.160 0.000 2.174 594 K HA 0.186 4.506 4.320 0.001 0.000 0.275 594 K C -0.018 176.567 176.600 -0.024 0.000 1.015 594 K CA -0.303 56.018 56.287 0.056 0.000 0.933 594 K CB 1.731 34.241 32.500 0.017 0.000 1.025 594 K HN -0.298 nan 8.250 nan 0.000 0.463 595 T N 0.205 114.725 114.554 -0.057 0.000 3.065 595 T HA -0.049 4.301 4.350 0.001 0.000 0.252 595 T C -0.368 174.184 174.700 -0.247 0.000 1.099 595 T CA 0.394 62.403 62.100 -0.152 0.000 1.063 595 T CB -0.321 68.507 68.868 -0.067 0.000 0.948 595 T HN 0.556 nan 8.240 nan 0.000 0.506 596 H N 1.333 120.238 119.070 -0.274 0.000 2.638 596 H HA 0.483 5.039 4.556 0.001 0.000 0.317 596 H C -0.967 174.162 175.328 -0.331 0.000 1.006 596 H CA -0.479 55.386 56.048 -0.305 0.000 1.222 596 H CB 0.244 29.900 29.762 -0.177 0.000 1.419 596 H HN 0.170 nan 8.280 nan 0.000 0.489 597 L N 3.352 124.053 121.223 -0.870 0.000 2.332 597 L HA 0.428 4.768 4.340 0.001 0.000 0.269 597 L C 0.591 177.182 176.870 -0.466 0.000 1.016 597 L CA -0.943 53.507 54.840 -0.650 0.000 0.809 597 L CB 1.970 43.624 42.059 -0.676 0.000 1.280 597 L HN 0.608 nan 8.230 nan 0.000 0.447 598 T N -1.875 112.543 114.554 -0.226 0.000 2.887 598 T HA 0.639 4.990 4.350 0.001 0.000 0.288 598 T C -0.871 173.865 174.700 0.060 0.000 1.021 598 T CA -0.646 61.414 62.100 -0.067 0.000 1.000 598 T CB 1.619 70.441 68.868 -0.076 0.000 1.034 598 T HN 0.525 nan 8.240 nan 0.000 0.467 599 Y N 0.044 120.303 120.300 -0.067 0.000 2.570 599 Y HA 0.875 5.426 4.550 0.001 0.000 0.345 599 Y C -0.558 175.286 175.900 -0.094 0.000 1.014 599 Y CA -1.546 56.514 58.100 -0.067 0.000 1.063 599 Y CB 1.859 40.279 38.460 -0.067 0.000 1.272 599 Y HN 0.982 nan 8.280 nan 0.000 0.477 600 R N 2.735 123.218 120.500 -0.029 0.000 2.584 600 R HA 0.580 4.920 4.340 0.001 0.000 0.276 600 R C -2.217 174.058 176.300 -0.042 0.000 1.046 600 R CA -0.634 55.375 56.100 -0.152 0.000 0.906 600 R CB 1.603 31.831 30.300 -0.121 0.000 1.215 600 R HN 0.948 nan 8.270 nan 0.000 0.449 601 I N 5.906 126.418 120.570 -0.097 0.000 2.287 601 I HA 0.133 4.304 4.170 0.001 0.000 0.290 601 I C 1.109 177.133 176.117 -0.156 0.000 1.069 601 I CA -0.494 60.724 61.300 -0.137 0.000 1.237 601 I CB 1.692 39.570 38.000 -0.203 0.000 1.418 601 I HN 0.546 nan 8.210 nan 0.000 0.481 602 V N 5.197 125.056 119.914 -0.091 0.000 2.358 602 V HA -0.157 3.964 4.120 0.001 0.000 0.246 602 V C 0.690 176.776 176.094 -0.014 0.000 1.047 602 V CA 1.447 63.732 62.300 -0.025 0.000 1.035 602 V CB -1.056 30.779 31.823 0.021 0.000 0.658 602 V HN 0.961 nan 8.190 nan 0.000 0.452 603 N N -1.972 116.691 118.700 -0.061 0.000 2.774 603 N HA 0.401 5.142 4.740 0.001 0.000 0.264 603 N C -1.510 173.951 175.510 -0.082 0.000 1.415 603 N CA -0.938 52.130 53.050 0.031 0.000 0.815 603 N CB 1.221 39.783 38.487 0.126 0.000 1.514 603 N HN 0.093 nan 8.380 nan 0.000 0.523 604 Y N -1.549 118.835 120.300 0.140 0.000 2.499 604 Y HA 0.554 5.104 4.550 0.001 0.000 0.347 604 Y C 0.493 176.234 175.900 -0.264 0.000 0.987 604 Y CA -0.864 57.237 58.100 0.002 0.000 1.044 604 Y CB 2.412 40.869 38.460 -0.004 0.000 1.245 604 Y HN 0.608 nan 8.280 nan 0.000 0.461 605 T N 2.624 116.857 114.554 -0.535 0.000 2.889 605 T HA 0.252 4.603 4.350 0.001 0.000 0.291 605 T C -1.907 172.655 174.700 -0.230 0.000 0.995 605 T CA -1.975 59.752 62.100 -0.623 0.000 1.092 605 T CB 0.927 69.114 68.868 -1.135 0.000 0.954 605 T HN 0.423 nan 8.240 nan 0.000 0.506 606 P HA 0.022 nan 4.420 nan 0.000 0.221 606 P C 0.724 177.994 177.300 -0.050 0.000 1.150 606 P CA 0.559 63.621 63.100 -0.063 0.000 0.800 606 P CB 0.179 31.857 31.700 -0.037 0.000 0.787 607 D N -0.600 119.769 120.400 -0.051 0.000 2.123 607 D HA -0.066 4.574 4.640 0.001 0.000 0.196 607 D C 0.775 177.076 176.300 0.001 0.000 0.992 607 D CA 1.151 55.147 54.000 -0.007 0.000 0.833 607 D CB -0.266 40.569 40.800 0.058 0.000 0.954 607 D HN 0.220 nan 8.370 nan 0.000 0.455 608 L N 0.453 121.666 121.223 -0.016 0.000 2.388 608 L HA 0.397 4.738 4.340 0.001 0.000 0.264 608 L C -2.383 174.480 176.870 -0.012 0.000 0.998 608 L CA -2.189 52.653 54.840 0.003 0.000 0.817 608 L CB 2.566 44.645 42.059 0.034 0.000 1.338 608 L HN -0.211 nan 8.230 nan 0.000 0.414 609 P HA 0.112 nan 4.420 nan 0.000 0.271 609 P C -0.143 177.135 177.300 -0.036 0.000 1.218 609 P CA -0.379 62.700 63.100 -0.034 0.000 0.780 609 P CB 0.933 32.617 31.700 -0.027 0.000 0.901 610 K N 1.096 121.422 120.400 -0.124 0.000 2.107 610 K HA -0.250 4.070 4.320 0.001 0.000 0.211 610 K C 1.402 177.982 176.600 -0.033 0.000 1.049 610 K CA 2.138 58.285 56.287 -0.233 0.000 0.927 610 K CB -0.435 31.711 32.500 -0.590 0.000 0.714 610 K HN 0.502 nan 8.250 nan 0.000 0.452 611 D N 0.216 120.602 120.400 -0.022 0.000 2.183 611 D HA -0.048 4.593 4.640 0.001 0.000 0.203 611 D C 1.694 178.028 176.300 0.056 0.000 0.969 611 D CA 1.035 55.053 54.000 0.030 0.000 0.842 611 D CB 0.067 40.873 40.800 0.010 0.000 0.957 611 D HN 0.206 nan 8.370 nan 0.000 0.484 612 A N -0.164 122.685 122.820 0.047 0.000 1.969 612 A HA -0.067 4.253 4.320 0.001 0.000 0.218 612 A C 2.473 180.103 177.584 0.077 0.000 1.169 612 A CA 1.242 53.309 52.037 0.051 0.000 0.635 612 A CB -0.541 18.484 19.000 0.041 0.000 0.810 612 A HN 0.185 nan 8.150 nan 0.000 0.445 613 V N 0.646 120.632 119.914 0.121 0.000 2.358 613 V HA -0.227 3.893 4.120 0.001 0.000 0.246 613 V C 2.157 178.329 176.094 0.131 0.000 1.047 613 V CA 2.213 64.601 62.300 0.146 0.000 1.035 613 V CB -0.865 31.127 31.823 0.281 0.000 0.658 613 V HN 0.474 nan 8.190 nan 0.000 0.452 614 D N 0.542 121.054 120.400 0.187 0.000 2.087 614 D HA -0.142 4.498 4.640 0.001 0.000 0.192 614 D C 2.444 178.806 176.300 0.104 0.000 0.993 614 D CA 1.925 56.028 54.000 0.172 0.000 0.828 614 D CB -0.533 40.384 40.800 0.195 0.000 0.968 614 D HN 0.373 nan 8.370 nan 0.000 0.448 615 S N 0.507 116.253 115.700 0.077 0.000 2.387 615 S HA -0.189 4.282 4.470 0.001 0.000 0.230 615 S C 2.083 176.694 174.600 0.019 0.000 1.035 615 S CA 1.255 59.479 58.200 0.040 0.000 1.014 615 S CB -0.369 62.843 63.200 0.020 0.000 0.836 615 S HN 0.401 nan 8.310 nan 0.000 0.466 616 A N 0.908 123.748 122.820 0.033 0.000 1.930 616 A HA -0.002 4.318 4.320 0.001 0.000 0.217 616 A C 2.309 179.931 177.584 0.064 0.000 1.175 616 A CA 1.301 53.375 52.037 0.062 0.000 0.627 616 A CB -0.679 18.363 19.000 0.070 0.000 0.815 616 A HN 0.363 nan 8.150 nan 0.000 0.443 617 V N 0.043 119.953 119.914 -0.007 0.000 2.453 617 V HA -0.213 3.907 4.120 0.001 0.000 0.247 617 V C 2.310 178.328 176.094 -0.128 0.000 1.048 617 V CA 2.056 64.306 62.300 -0.084 0.000 1.049 617 V CB -0.767 31.003 31.823 -0.088 0.000 0.672 617 V HN 0.640 nan 8.190 nan 0.000 0.457 618 E N 0.135 120.303 120.200 -0.052 0.000 2.077 618 E HA -0.221 4.129 4.350 0.001 0.000 0.193 618 E C 2.262 178.837 176.600 -0.040 0.000 0.989 618 E CA 1.182 57.551 56.400 -0.052 0.000 0.800 618 E CB -0.141 29.577 29.700 0.031 0.000 0.746 618 E HN 0.551 nan 8.360 nan 0.000 0.452 619 K N 0.453 120.851 120.400 -0.004 0.000 2.103 619 K HA -0.032 4.289 4.320 0.001 0.000 0.204 619 K C 2.230 178.942 176.600 0.187 0.000 1.052 619 K CA 0.872 57.167 56.287 0.012 0.000 0.945 619 K CB -0.071 32.312 32.500 -0.194 0.000 0.722 619 K HN 0.043 nan 8.250 nan 0.000 0.443 620 A N 1.527 124.495 122.820 0.247 0.000 1.933 620 A HA -0.141 4.179 4.320 0.001 0.000 0.218 620 A C 2.111 179.718 177.584 0.038 0.000 1.175 620 A CA 1.301 53.433 52.037 0.159 0.000 0.628 620 A CB -0.602 18.423 19.000 0.041 0.000 0.814 620 A HN 0.145 nan 8.150 nan 0.000 0.444 621 L N -0.869 120.273 121.223 -0.135 0.000 2.056 621 L HA -0.147 4.193 4.340 0.001 0.000 0.207 621 L C 2.566 179.393 176.870 -0.072 0.000 1.078 621 L CA 1.732 56.355 54.840 -0.362 0.000 0.749 621 L CB -0.435 41.165 42.059 -0.764 0.000 0.901 621 L HN 0.393 nan 8.230 nan 0.000 0.433 622 K N 0.431 120.826 120.400 -0.008 0.000 2.074 622 K HA -0.202 4.119 4.320 0.001 0.000 0.209 622 K C 2.066 178.706 176.600 0.066 0.000 1.048 622 K CA 2.013 58.339 56.287 0.065 0.000 0.926 622 K CB -0.127 32.398 32.500 0.041 0.000 0.713 622 K HN 0.315 nan 8.250 nan 0.000 0.444 623 V N -2.112 117.805 119.914 0.004 0.000 2.490 623 V HA -0.189 3.932 4.120 0.001 0.000 0.250 623 V C 1.621 177.615 176.094 -0.167 0.000 1.061 623 V CA 1.484 63.717 62.300 -0.112 0.000 1.064 623 V CB -1.011 30.710 31.823 -0.170 0.000 0.670 623 V HN 0.398 nan 8.190 nan 0.000 0.461 624 W N 0.784 122.152 121.300 0.114 0.000 2.481 624 W HA 0.139 4.799 4.660 0.001 0.000 0.293 624 W C 2.623 179.244 176.519 0.169 0.000 1.201 624 W CA 0.759 58.185 57.345 0.135 0.000 1.328 624 W CB -0.129 29.415 29.460 0.140 0.000 1.112 624 W HN 0.246 nan 8.180 nan 0.000 0.546 625 E N 1.155 121.620 120.200 0.441 0.000 2.265 625 E HA -0.262 4.088 4.350 0.001 0.000 0.196 625 E C 1.772 178.480 176.600 0.180 0.000 0.996 625 E CA 1.352 57.949 56.400 0.328 0.000 0.832 625 E CB -0.026 29.902 29.700 0.380 0.000 0.756 625 E HN 0.334 nan 8.360 nan 0.000 0.491 626 E N -0.398 119.890 120.200 0.148 0.000 2.152 626 E HA -0.107 4.244 4.350 0.001 0.000 0.192 626 E C 1.465 178.112 176.600 0.079 0.000 0.983 626 E CA 1.228 57.681 56.400 0.087 0.000 0.818 626 E CB 0.465 30.195 29.700 0.050 0.000 0.758 626 E HN 0.295 nan 8.360 nan 0.000 0.467 627 V N -1.641 118.339 119.914 0.109 0.000 3.085 627 V HA 0.353 4.474 4.120 0.001 0.000 0.345 627 V C -0.027 176.145 176.094 0.131 0.000 1.397 627 V CA 0.189 62.551 62.300 0.102 0.000 1.165 627 V CB -0.088 31.789 31.823 0.089 0.000 1.153 627 V HN 0.160 nan 8.190 nan 0.000 0.495 628 T N -4.073 110.562 114.554 0.135 0.000 2.731 628 T HA 0.561 4.911 4.350 0.001 0.000 0.300 628 T C -2.928 171.817 174.700 0.074 0.000 1.283 628 T CA -0.936 61.243 62.100 0.131 0.000 1.005 628 T CB 1.406 70.382 68.868 0.181 0.000 1.420 628 T HN -0.054 nan 8.240 nan 0.000 0.503 629 P HA 0.279 nan 4.420 nan 0.000 0.245 629 P C 0.075 177.329 177.300 -0.077 0.000 1.212 629 P CA 0.008 63.111 63.100 0.005 0.000 0.774 629 P CB -0.135 31.579 31.700 0.023 0.000 0.999 630 L N 0.318 121.448 121.223 -0.156 0.000 2.490 630 L HA 0.134 4.474 4.340 0.001 0.000 0.274 630 L C 0.799 177.441 176.870 -0.380 0.000 1.201 630 L CA 0.439 55.048 54.840 -0.385 0.000 0.869 630 L CB -0.131 41.606 42.059 -0.537 0.000 1.123 630 L HN 0.042 nan 8.230 nan 0.000 0.484 631 T N -0.605 113.621 114.554 -0.546 0.000 2.907 631 T HA 0.729 5.080 4.350 0.001 0.000 0.292 631 T C -0.723 173.541 174.700 -0.726 0.000 1.043 631 T CA -0.735 61.174 62.100 -0.319 0.000 1.003 631 T CB 1.624 70.524 68.868 0.052 0.000 1.084 631 T HN 0.168 nan 8.240 nan 0.000 0.483 632 F N 1.151 121.041 119.950 -0.100 0.000 2.556 632 F HA 0.680 5.208 4.527 0.001 0.000 0.314 632 F C 0.457 176.300 175.800 0.070 0.000 1.106 632 F CA -0.757 57.154 58.000 -0.148 0.000 0.911 632 F CB 2.528 41.471 39.000 -0.095 0.000 1.190 632 F HN 0.877 nan 8.300 nan 0.000 0.448 633 S N 2.290 118.104 115.700 0.190 0.000 2.542 633 S HA 0.687 5.158 4.470 0.001 0.000 0.293 633 S C -0.928 173.632 174.600 -0.067 0.000 1.089 633 S CA -1.050 57.274 58.200 0.205 0.000 0.961 633 S CB 2.206 65.570 63.200 0.274 0.000 1.062 633 S HN 0.755 nan 8.310 nan 0.000 0.483 634 R N 1.724 122.053 120.500 -0.286 0.000 2.297 634 R HA 0.570 4.911 4.340 0.001 0.000 0.308 634 R C -1.117 174.888 176.300 -0.493 0.000 1.029 634 R CA -0.566 55.073 56.100 -0.768 0.000 0.929 634 R CB 0.435 30.255 30.300 -0.799 0.000 1.046 634 R HN 0.745 nan 8.270 nan 0.000 0.461 635 L N 4.705 125.602 121.223 -0.544 0.000 2.329 635 L HA 0.335 4.675 4.340 0.001 0.000 0.279 635 L C -0.341 176.263 176.870 -0.443 0.000 1.014 635 L CA -0.600 54.052 54.840 -0.313 0.000 0.814 635 L CB 1.675 43.636 42.059 -0.164 0.000 1.257 635 L HN 0.805 nan 8.230 nan 0.000 0.424 636 Y N -0.245 120.025 120.300 -0.051 0.000 2.444 636 Y HA 0.119 4.669 4.550 0.001 0.000 0.249 636 Y C 0.773 176.672 175.900 -0.002 0.000 1.134 636 Y CA -0.462 57.628 58.100 -0.017 0.000 1.261 636 Y CB 0.655 39.113 38.460 -0.002 0.000 1.143 636 Y HN 0.512 nan 8.280 nan 0.000 0.523 637 E N -0.308 119.950 120.200 0.096 0.000 2.392 637 E HA 0.602 4.953 4.350 0.001 0.000 0.269 637 E C 0.401 177.016 176.600 0.026 0.000 0.924 637 E CA -0.400 56.039 56.400 0.066 0.000 0.784 637 E CB 1.903 31.646 29.700 0.071 0.000 1.292 637 E HN 0.158 nan 8.360 nan 0.000 0.447 638 G N 0.993 109.807 108.800 0.024 0.000 2.750 638 G HA2 -0.191 3.769 3.960 0.001 0.000 0.228 638 G HA3 -0.191 3.769 3.960 0.001 0.000 0.228 638 G C -0.900 174.003 174.900 0.006 0.000 1.367 638 G CA -0.247 44.862 45.100 0.015 0.000 0.871 638 G HN 0.542 nan 8.290 nan 0.000 0.560 639 E N 0.302 120.506 120.200 0.006 0.000 2.197 639 E HA 0.627 4.977 4.350 0.001 0.000 0.281 639 E C 0.619 177.218 176.600 -0.001 0.000 0.995 639 E CA 0.285 56.689 56.400 0.006 0.000 0.808 639 E CB 1.522 31.229 29.700 0.012 0.000 1.093 639 E HN 1.108 nan 8.360 nan 0.000 0.394 640 A N 2.787 125.605 122.820 -0.004 0.000 2.322 640 A HA 0.369 4.690 4.320 0.001 0.000 0.327 640 A C 0.599 178.186 177.584 0.004 0.000 1.134 640 A CA -0.606 51.421 52.037 -0.017 0.000 0.831 640 A CB 0.789 19.766 19.000 -0.039 0.000 1.288 640 A HN 0.446 nan 8.150 nan 0.000 0.472 641 D N 0.277 120.655 120.400 -0.037 0.000 2.103 641 D HA -0.109 4.532 4.640 0.001 0.000 0.190 641 D C 0.422 176.763 176.300 0.069 0.000 0.997 641 D CA 1.803 55.774 54.000 -0.048 0.000 0.833 641 D CB -0.173 40.391 40.800 -0.393 0.000 0.961 641 D HN 0.520 nan 8.370 nan 0.000 0.447 642 I N 1.920 122.520 120.570 0.049 0.000 2.287 642 I HA 0.082 4.253 4.170 0.001 0.000 0.290 642 I C 0.019 176.201 176.117 0.109 0.000 1.069 642 I CA -0.281 61.086 61.300 0.112 0.000 1.237 642 I CB 0.682 38.744 38.000 0.102 0.000 1.418 642 I HN -0.204 nan 8.210 nan 0.000 0.481 643 M N 7.360 127.022 119.600 0.103 0.000 2.084 643 M HA 0.428 4.908 4.480 0.001 0.000 0.351 643 M C -0.326 176.050 176.300 0.126 0.000 1.240 643 M CA -0.183 55.177 55.300 0.098 0.000 1.083 643 M CB 1.018 33.677 32.600 0.097 0.000 1.593 643 M HN 0.401 nan 8.290 nan 0.000 0.463 644 I N 3.210 123.842 120.570 0.104 0.000 2.336 644 I HA 0.367 4.538 4.170 0.001 0.000 0.292 644 I C 0.261 176.402 176.117 0.040 0.000 0.991 644 I CA -0.175 61.188 61.300 0.106 0.000 1.227 644 I CB 1.411 39.459 38.000 0.080 0.000 1.366 644 I HN 0.736 nan 8.210 nan 0.000 0.466 645 S N 5.203 120.947 115.700 0.074 0.000 2.638 645 S HA 0.671 5.141 4.470 0.001 0.000 0.274 645 S C -1.025 173.496 174.600 -0.132 0.000 1.157 645 S CA -0.844 57.344 58.200 -0.020 0.000 0.826 645 S CB 1.637 64.868 63.200 0.051 0.000 1.139 645 S HN 0.263 nan 8.310 nan 0.000 0.474 646 F N 0.706 120.687 119.950 0.052 0.000 2.450 646 F HA 0.855 5.383 4.527 0.001 0.000 0.332 646 F C 0.684 176.490 175.800 0.011 0.000 1.093 646 F CA 0.036 58.061 58.000 0.042 0.000 1.003 646 F CB 2.063 41.054 39.000 -0.015 0.000 1.151 646 F HN 1.071 nan 8.300 nan 0.000 0.474 647 A N 1.319 124.233 122.820 0.158 0.000 2.606 647 A HA 0.846 5.167 4.320 0.001 0.000 0.293 647 A C -1.594 176.038 177.584 0.080 0.000 1.082 647 A CA -0.780 51.277 52.037 0.034 0.000 0.685 647 A CB 1.629 20.420 19.000 -0.349 0.000 1.284 647 A HN 0.937 nan 8.150 nan 0.000 0.408 648 V N -0.500 119.492 119.914 0.131 0.000 2.709 648 V HA 0.798 4.918 4.120 0.001 0.000 0.308 648 V C 0.597 176.857 176.094 0.277 0.000 1.062 648 V CA -0.652 61.754 62.300 0.176 0.000 0.901 648 V CB 1.208 33.100 31.823 0.114 0.000 1.003 648 V HN 1.280 nan 8.190 nan 0.000 0.425 649 R N 0.577 121.279 120.500 0.337 0.000 3.707 649 R HA -0.277 4.064 4.340 0.001 0.000 0.504 649 R C 0.491 177.015 176.300 0.374 0.000 0.241 649 R CA 1.956 58.246 56.100 0.317 0.000 1.576 649 R CB -1.156 29.259 30.300 0.192 0.000 0.924 649 R HN 1.021 nan 8.270 nan 0.000 0.597 650 E N 3.391 123.732 120.200 0.235 0.000 2.217 650 E HA 0.022 4.372 4.350 0.001 0.000 0.279 650 E C -0.078 176.651 176.600 0.216 0.000 1.068 650 E CA 0.242 56.741 56.400 0.164 0.000 0.882 650 E CB 0.213 29.963 29.700 0.083 0.000 1.039 650 E HN 0.526 nan 8.360 nan 0.000 0.418 651 H N 3.395 122.502 119.070 0.062 0.000 2.790 651 H HA 0.341 4.897 4.556 0.001 0.000 0.232 651 H C 0.700 176.039 175.328 0.018 0.000 1.313 651 H CA -0.235 55.838 56.048 0.042 0.000 1.011 651 H CB -0.094 29.695 29.762 0.043 0.000 2.105 651 H HN 0.663 nan 8.280 nan 0.000 0.580 652 G N 1.622 110.367 108.800 -0.092 0.000 2.141 652 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 652 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 652 G C -0.425 174.420 174.900 -0.092 0.000 0.982 652 G CA 0.378 45.443 45.100 -0.059 0.000 0.662 652 G HN 0.834 nan 8.290 nan 0.000 0.527 653 D N -1.675 118.608 120.400 -0.194 0.000 2.531 653 D HA 0.629 5.270 4.640 0.001 0.000 0.244 653 D C 0.762 177.041 176.300 -0.034 0.000 1.090 653 D CA -1.523 52.415 54.000 -0.103 0.000 0.989 653 D CB -0.086 40.696 40.800 -0.029 0.000 1.433 653 D HN -0.168 nan 8.370 nan 0.000 0.492 654 F N -0.630 119.079 119.950 -0.402 0.000 2.307 654 F HA 0.025 4.553 4.527 0.001 0.000 0.301 654 F C 0.317 175.667 175.800 -0.750 0.000 1.076 654 F CA 0.382 57.978 58.000 -0.673 0.000 1.383 654 F CB -0.840 37.533 39.000 -1.045 0.000 1.055 654 F HN 0.265 nan 8.300 nan 0.000 0.526 655 Y N 1.112 121.477 120.300 0.108 0.000 2.575 655 Y HA 0.367 4.917 4.550 0.001 0.000 0.326 655 Y C -2.188 173.727 175.900 0.025 0.000 0.979 655 Y CA -3.260 54.880 58.100 0.068 0.000 1.286 655 Y CB 0.378 38.869 38.460 0.051 0.000 1.093 655 Y HN -0.208 nan 8.280 nan 0.000 0.501 656 P HA 0.143 nan 4.420 nan 0.000 0.274 656 P C -0.650 176.755 177.300 0.176 0.000 1.237 656 P CA -0.102 63.075 63.100 0.127 0.000 0.793 656 P CB 1.313 33.084 31.700 0.117 0.000 0.977 657 F N 0.543 120.668 119.950 0.291 0.000 2.370 657 F HA 0.142 4.669 4.527 0.001 0.000 0.324 657 F C 1.555 177.419 175.800 0.107 0.000 1.116 657 F CA -0.363 57.724 58.000 0.145 0.000 1.123 657 F CB 0.758 39.791 39.000 0.056 0.000 1.238 657 F HN 0.340 nan 8.300 nan 0.000 0.536 658 D N 0.430 121.025 120.400 0.324 0.000 2.430 658 D HA 0.443 5.084 4.640 0.001 0.000 0.285 658 D C 0.567 176.942 176.300 0.124 0.000 1.210 658 D CA -0.446 53.660 54.000 0.176 0.000 1.080 658 D CB -0.408 40.470 40.800 0.131 0.000 1.134 658 D HN 0.513 nan 8.370 nan 0.000 0.562 659 G N -1.516 107.324 108.800 0.066 0.000 2.882 659 G HA2 0.445 4.406 3.960 0.001 0.000 0.164 659 G HA3 0.445 4.406 3.960 0.001 0.000 0.164 659 G C -2.317 172.573 174.900 -0.018 0.000 1.429 659 G CA -0.901 44.216 45.100 0.029 0.000 1.059 659 G HN 0.539 nan 8.290 nan 0.000 0.581 660 P HA 0.404 nan 4.420 nan 0.000 0.280 660 P C 0.335 177.597 177.300 -0.063 0.000 1.244 660 P CA 1.034 64.091 63.100 -0.072 0.000 0.784 660 P CB 1.018 32.679 31.700 -0.065 0.000 0.913 661 G N 2.918 111.662 108.800 -0.094 0.000 2.796 661 G HA2 -0.228 3.732 3.960 0.001 0.000 0.571 661 G HA3 -0.228 3.732 3.960 0.001 0.000 0.571 661 G C -0.097 174.775 174.900 -0.046 0.000 1.370 661 G CA 0.073 45.133 45.100 -0.067 0.000 0.856 661 G HN 0.742 nan 8.290 nan 0.000 0.538 662 N N -2.517 116.169 118.700 -0.023 0.000 1.258 662 N HA -0.279 4.462 4.740 0.001 0.000 0.141 662 N C 0.524 176.036 175.510 0.002 0.000 0.811 662 N CA 1.679 54.730 53.050 0.003 0.000 0.960 662 N CB -0.999 37.504 38.487 0.027 0.000 1.205 662 N HN 1.504 nan 8.380 nan 0.000 0.527 663 V N 2.245 122.187 119.914 0.046 0.000 2.458 663 V HA -0.014 4.107 4.120 0.001 0.000 0.287 663 V C 1.325 177.424 176.094 0.010 0.000 1.009 663 V CA 0.652 62.999 62.300 0.077 0.000 1.091 663 V CB -0.040 31.897 31.823 0.191 0.000 0.960 663 V HN 0.344 nan 8.190 nan 0.000 0.476 664 L N 4.139 125.349 121.223 -0.020 0.000 2.354 664 L HA 0.512 4.853 4.340 0.001 0.000 0.212 664 L C 0.923 177.818 176.870 0.042 0.000 1.091 664 L CA 0.974 55.781 54.840 -0.055 0.000 0.828 664 L CB -0.174 41.830 42.059 -0.092 0.000 0.973 664 L HN 0.779 nan 8.230 nan 0.000 0.461 665 A N -0.714 122.158 122.820 0.087 0.000 2.515 665 A HA 0.603 4.923 4.320 0.001 0.000 0.292 665 A C -1.597 176.067 177.584 0.133 0.000 1.065 665 A CA -0.545 51.537 52.037 0.075 0.000 0.641 665 A CB 0.900 19.855 19.000 -0.075 0.000 1.306 665 A HN 0.376 nan 8.150 nan 0.000 0.441 666 H N -1.516 117.552 119.070 -0.005 0.000 3.129 666 H HA 0.756 5.312 4.556 0.001 0.000 0.342 666 H C -0.722 174.386 175.328 -0.367 0.000 1.092 666 H CA -0.431 55.511 56.048 -0.176 0.000 1.310 666 H CB 1.160 30.793 29.762 -0.214 0.000 1.932 666 H HN 1.474 nan 8.280 nan 0.000 0.507 667 A N 2.697 125.376 122.820 -0.234 0.000 2.346 667 A HA 0.672 4.993 4.320 0.001 0.000 0.313 667 A C -1.732 175.555 177.584 -0.493 0.000 1.140 667 A CA -0.774 51.100 52.037 -0.271 0.000 0.826 667 A CB 1.287 20.282 19.000 -0.008 0.000 1.332 667 A HN 0.566 nan 8.150 nan 0.000 0.457 668 Y N -0.106 120.066 120.300 -0.214 0.000 2.446 668 Y HA 0.565 5.115 4.550 0.001 0.000 0.338 668 Y C 0.920 176.612 175.900 -0.346 0.000 1.055 668 Y CA -0.057 57.856 58.100 -0.312 0.000 1.101 668 Y CB 1.737 40.013 38.460 -0.308 0.000 1.221 668 Y HN 0.901 nan 8.280 nan 0.000 0.460 669 A N 3.706 126.223 122.820 -0.504 0.000 2.492 669 A HA 0.275 4.596 4.320 0.001 0.000 0.236 669 A C -2.476 174.815 177.584 -0.488 0.000 1.078 669 A CA -1.142 50.459 52.037 -0.727 0.000 0.773 669 A CB -0.569 17.672 19.000 -1.266 0.000 1.023 669 A HN 0.505 nan 8.150 nan 0.000 0.504 670 P HA 0.332 nan 4.420 nan 0.000 0.266 670 P C 0.598 177.368 177.300 -0.884 0.000 1.186 670 P CA 1.748 64.190 63.100 -1.097 0.000 0.767 670 P CB 0.429 31.390 31.700 -1.231 0.000 0.820 671 G N 1.581 109.744 108.800 -1.062 0.000 2.357 671 G HA2 0.151 4.112 3.960 0.001 0.000 0.289 671 G HA3 0.151 4.112 3.960 0.001 0.000 0.289 671 G C -3.288 171.511 174.900 -0.168 0.000 1.302 671 G CA -0.803 44.017 45.100 -0.467 0.000 0.936 671 G HN 0.412 nan 8.290 nan 0.000 0.513 672 P HA 0.528 nan 4.420 nan 0.000 0.278 672 P C 1.206 178.476 177.300 -0.051 0.000 1.266 672 P CA 1.423 64.521 63.100 -0.003 0.000 0.807 672 P CB 1.049 32.740 31.700 -0.015 0.000 1.094 673 G N 1.042 109.824 108.800 -0.029 0.000 2.591 673 G HA2 -0.372 3.589 3.960 0.001 0.000 0.298 673 G HA3 -0.372 3.589 3.960 0.001 0.000 0.298 673 G C 0.960 175.797 174.900 -0.106 0.000 1.195 673 G CA 0.387 45.444 45.100 -0.072 0.000 0.989 673 G HN 0.571 nan 8.290 nan 0.000 0.551 674 I N 2.027 122.466 120.570 -0.219 0.000 2.916 674 I HA 0.025 4.195 4.170 0.001 0.000 0.267 674 I C 0.828 176.715 176.117 -0.385 0.000 1.263 674 I CA 0.396 61.484 61.300 -0.354 0.000 1.471 674 I CB -0.421 37.231 38.000 -0.580 0.000 1.089 674 I HN 0.405 nan 8.210 nan 0.000 0.468 675 N N 1.070 119.613 118.700 -0.262 0.000 2.492 675 N HA 0.250 4.990 4.740 0.001 0.000 0.262 675 N C 0.863 176.372 175.510 -0.002 0.000 1.202 675 N CA 1.225 54.166 53.050 -0.182 0.000 0.926 675 N CB 0.865 39.202 38.487 -0.250 0.000 1.078 675 N HN 0.351 nan 8.380 nan 0.000 0.454 676 G N 0.874 109.713 108.800 0.066 0.000 2.225 676 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 676 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 676 G C -0.332 174.687 174.900 0.198 0.000 0.988 676 G CA 0.039 45.299 45.100 0.267 0.000 0.625 676 G HN 0.597 nan 8.290 nan 0.000 0.527 677 D N 1.029 121.507 120.400 0.129 0.000 2.341 677 D HA 0.624 5.265 4.640 0.001 0.000 0.245 677 D C 0.497 176.788 176.300 -0.016 0.000 1.106 677 D CA 1.013 55.056 54.000 0.071 0.000 0.905 677 D CB 1.391 42.201 40.800 0.016 0.000 1.202 677 D HN 0.847 nan 8.370 nan 0.000 0.426 678 A N 2.089 124.877 122.820 -0.052 0.000 2.343 678 A HA 0.534 4.855 4.320 0.001 0.000 0.316 678 A C -1.069 176.424 177.584 -0.152 0.000 1.104 678 A CA -0.635 51.286 52.037 -0.194 0.000 0.768 678 A CB 0.665 19.575 19.000 -0.150 0.000 1.213 678 A HN 0.690 nan 8.150 nan 0.000 0.456 679 H N 0.922 119.837 119.070 -0.258 0.000 2.547 679 H HA 0.518 5.075 4.556 0.001 0.000 0.342 679 H C -1.604 173.493 175.328 -0.385 0.000 1.048 679 H CA -0.455 55.518 56.048 -0.124 0.000 1.204 679 H CB 1.743 31.657 29.762 0.253 0.000 1.493 679 H HN 0.580 nan 8.280 nan 0.000 0.511 680 F N 1.252 121.166 119.950 -0.060 0.000 2.444 680 F HA 0.100 4.628 4.527 0.001 0.000 0.342 680 F C 0.456 176.142 175.800 -0.189 0.000 1.121 680 F CA -0.975 56.874 58.000 -0.252 0.000 0.997 680 F CB 1.124 39.603 39.000 -0.868 0.000 1.130 680 F HN 0.511 nan 8.300 nan 0.000 0.454 681 D N 2.499 122.702 120.400 -0.329 0.000 2.382 681 D HA -0.046 4.595 4.640 0.001 0.000 0.259 681 D C 0.654 177.085 176.300 0.218 0.000 1.224 681 D CA 0.469 54.079 54.000 -0.650 0.000 0.894 681 D CB 0.568 40.733 40.800 -1.058 0.000 1.127 681 D HN 0.466 nan 8.370 nan 0.000 0.487 682 D N 2.221 122.748 120.400 0.211 0.000 2.363 682 D HA -0.072 4.568 4.640 0.001 0.000 0.226 682 D C 0.372 176.735 176.300 0.106 0.000 1.020 682 D CA 0.185 54.386 54.000 0.335 0.000 0.892 682 D CB 0.300 41.239 40.800 0.232 0.000 0.900 682 D HN 0.387 nan 8.370 nan 0.000 0.531 683 D N 0.407 120.801 120.400 -0.011 0.000 2.336 683 D HA -0.006 4.635 4.640 0.001 0.000 0.229 683 D C 0.267 176.476 176.300 -0.152 0.000 1.061 683 D CA 0.443 54.404 54.000 -0.064 0.000 0.875 683 D CB 0.424 41.190 40.800 -0.057 0.000 0.904 683 D HN 0.270 nan 8.370 nan 0.000 0.525 684 E N 0.051 120.098 120.200 -0.256 0.000 2.232 684 E HA 0.263 4.613 4.350 0.001 0.000 0.264 684 E C -0.287 175.959 176.600 -0.590 0.000 0.973 684 E CA -0.771 55.316 56.400 -0.521 0.000 0.849 684 E CB 1.054 30.200 29.700 -0.923 0.000 1.198 684 E HN -0.157 nan 8.360 nan 0.000 0.407 685 Q N 1.022 120.497 119.800 -0.542 0.000 2.456 685 Q HA 0.181 4.522 4.340 0.001 0.000 0.234 685 Q C -1.566 174.200 176.000 -0.390 0.000 1.061 685 Q CA -0.234 55.361 55.803 -0.346 0.000 0.896 685 Q CB 0.108 28.733 28.738 -0.188 0.000 1.233 685 Q HN 0.340 nan 8.270 nan 0.000 0.506 686 W N 3.561 124.837 121.300 -0.040 0.000 2.419 686 W HA 0.320 4.980 4.660 0.001 0.000 0.312 686 W C 0.096 176.604 176.519 -0.019 0.000 1.323 686 W CA -0.343 56.988 57.345 -0.024 0.000 1.293 686 W CB 0.899 30.361 29.460 0.003 0.000 1.324 686 W HN 0.355 nan 8.180 nan 0.000 0.512 687 T N 2.382 117.044 114.554 0.181 0.000 2.930 687 T HA 0.256 4.607 4.350 0.001 0.000 0.290 687 T C 0.703 175.486 174.700 0.139 0.000 1.052 687 T CA -1.107 61.064 62.100 0.118 0.000 1.017 687 T CB 1.732 70.638 68.868 0.064 0.000 1.137 687 T HN 0.454 nan 8.240 nan 0.000 0.511 688 K N 0.173 120.632 120.400 0.099 0.000 2.437 688 K HA 0.274 4.594 4.320 0.001 0.000 0.205 688 K C -0.462 176.184 176.600 0.077 0.000 1.026 688 K CA -0.273 56.069 56.287 0.092 0.000 1.153 688 K CB -0.064 32.474 32.500 0.062 0.000 0.863 688 K HN 0.697 nan 8.250 nan 0.000 0.502 689 D N -0.862 119.588 120.400 0.083 0.000 3.225 689 D HA 0.056 4.696 4.640 0.001 0.000 0.294 689 D C -0.168 176.188 176.300 0.094 0.000 1.306 689 D CA -0.741 53.303 54.000 0.073 0.000 1.019 689 D CB 0.508 41.337 40.800 0.048 0.000 1.344 689 D HN -0.048 nan 8.370 nan 0.000 0.615 690 T N -2.845 111.755 114.554 0.077 0.000 3.258 690 T HA 0.211 4.562 4.350 0.001 0.000 0.263 690 T C 1.053 175.794 174.700 0.069 0.000 0.983 690 T CA 0.240 62.392 62.100 0.088 0.000 0.907 690 T CB -0.641 68.269 68.868 0.071 0.000 1.096 690 T HN 0.513 nan 8.240 nan 0.000 0.556 691 T N -1.841 112.745 114.554 0.053 0.000 2.939 691 T HA 0.345 4.695 4.350 0.001 0.000 0.254 691 T C 1.608 176.319 174.700 0.018 0.000 1.041 691 T CA 0.637 62.756 62.100 0.031 0.000 1.142 691 T CB -0.344 68.535 68.868 0.018 0.000 0.874 691 T HN 0.425 nan 8.240 nan 0.000 0.452 692 G N 1.012 109.816 108.800 0.007 0.000 3.374 692 G HA2 0.490 4.450 3.960 0.001 0.000 0.200 692 G HA3 0.490 4.450 3.960 0.001 0.000 0.200 692 G C -0.630 174.245 174.900 -0.041 0.000 1.801 692 G CA -0.259 44.812 45.100 -0.049 0.000 0.842 692 G HN 0.384 nan 8.290 nan 0.000 0.688 693 T N 1.072 115.508 114.554 -0.197 0.000 2.770 693 T HA 0.384 4.734 4.350 0.001 0.000 0.283 693 T C -0.414 174.243 174.700 -0.071 0.000 0.988 693 T CA -0.332 61.565 62.100 -0.338 0.000 0.957 693 T CB 1.287 69.643 68.868 -0.852 0.000 0.930 693 T HN 0.357 nan 8.240 nan 0.000 0.443 694 N N 2.420 121.199 118.700 0.133 0.000 2.475 694 N HA 0.106 4.847 4.740 0.001 0.000 0.267 694 N C 1.002 176.704 175.510 0.321 0.000 1.169 694 N CA -0.401 52.797 53.050 0.248 0.000 0.947 694 N CB 0.584 39.241 38.487 0.283 0.000 1.061 694 N HN 0.432 nan 8.380 nan 0.000 0.466 695 L N 5.539 126.967 121.223 0.342 0.000 1.994 695 L HA 0.005 4.345 4.340 0.001 0.000 0.208 695 L C 1.714 178.613 176.870 0.049 0.000 1.071 695 L CA 1.705 56.663 54.840 0.197 0.000 0.745 695 L CB -1.157 40.948 42.059 0.076 0.000 0.892 695 L HN 0.760 nan 8.230 nan 0.000 0.431 696 F N -0.376 119.558 119.950 -0.027 0.000 2.065 696 F HA -0.281 4.246 4.527 0.001 0.000 0.298 696 F C 2.174 177.936 175.800 -0.062 0.000 1.112 696 F CA 2.060 60.015 58.000 -0.074 0.000 1.212 696 F CB -0.842 38.100 39.000 -0.097 0.000 0.975 696 F HN 0.159 nan 8.300 nan 0.000 0.476 697 L N 0.272 121.182 121.223 -0.521 0.000 2.042 697 L HA -0.163 4.178 4.340 0.001 0.000 0.210 697 L C 2.279 179.026 176.870 -0.205 0.000 1.076 697 L CA 1.711 56.206 54.840 -0.574 0.000 0.749 697 L CB -0.925 41.070 42.059 -0.106 0.000 0.893 697 L HN 0.152 nan 8.230 nan 0.000 0.432 698 V N -0.805 119.119 119.914 0.016 0.000 2.591 698 V HA -0.106 4.015 4.120 0.001 0.000 0.249 698 V C 2.632 178.862 176.094 0.227 0.000 1.053 698 V CA 1.119 63.510 62.300 0.150 0.000 1.068 698 V CB -0.945 31.041 31.823 0.273 0.000 0.689 698 V HN 0.530 nan 8.190 nan 0.000 0.462 699 A N 0.418 123.310 122.820 0.121 0.000 1.902 699 A HA -0.085 4.235 4.320 0.001 0.000 0.217 699 A C 2.414 180.078 177.584 0.134 0.000 1.181 699 A CA 1.923 54.064 52.037 0.173 0.000 0.623 699 A CB -0.689 18.256 19.000 -0.092 0.000 0.818 699 A HN 0.540 nan 8.150 nan 0.000 0.443 700 A N -1.262 121.530 122.820 -0.047 0.000 1.972 700 A HA -0.163 4.158 4.320 0.001 0.000 0.219 700 A C 1.971 179.787 177.584 0.387 0.000 1.169 700 A CA 1.935 54.016 52.037 0.073 0.000 0.635 700 A CB -0.790 17.973 19.000 -0.394 0.000 0.810 700 A HN 0.804 nan 8.150 nan 0.000 0.446 701 H N -0.734 118.432 119.070 0.160 0.000 2.395 701 H HA -0.027 4.530 4.556 0.001 0.000 0.299 701 H C 1.900 177.304 175.328 0.126 0.000 1.070 701 H CA 1.373 57.530 56.048 0.181 0.000 1.356 701 H CB 0.226 30.080 29.762 0.154 0.000 1.401 701 H HN 0.369 nan 8.280 nan 0.000 0.524 702 E N 0.527 120.944 120.200 0.362 0.000 2.107 702 E HA -0.093 4.257 4.350 0.001 0.000 0.191 702 E C 2.277 178.970 176.600 0.156 0.000 0.982 702 E CA 0.767 57.340 56.400 0.288 0.000 0.809 702 E CB -0.026 29.748 29.700 0.123 0.000 0.756 702 E HN 0.620 nan 8.360 nan 0.000 0.459 703 I N 1.002 121.642 120.570 0.116 0.000 2.830 703 I HA -0.094 4.077 4.170 0.001 0.000 0.263 703 I C 2.286 178.235 176.117 -0.280 0.000 1.230 703 I CA 0.719 62.012 61.300 -0.013 0.000 1.480 703 I CB -0.354 37.639 38.000 -0.011 0.000 1.095 703 I HN 0.071 nan 8.210 nan 0.000 0.455 704 G N 0.456 109.020 108.800 -0.393 0.000 2.446 704 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 704 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 704 G C 1.527 176.224 174.900 -0.338 0.000 1.168 704 G CA 0.679 45.332 45.100 -0.745 0.000 0.771 704 G HN 0.349 nan 8.290 nan 0.000 0.551 705 H N 0.999 120.063 119.070 -0.010 0.000 2.321 705 H HA -0.019 4.537 4.556 0.001 0.000 0.300 705 H C 3.008 178.427 175.328 0.153 0.000 1.087 705 H CA 1.479 57.640 56.048 0.189 0.000 1.319 705 H CB -0.515 29.369 29.762 0.204 0.000 1.379 705 H HN 0.294 nan 8.280 nan 0.000 0.501 706 S N 0.533 116.350 115.700 0.195 0.000 2.465 706 S HA -0.089 4.381 4.470 0.001 0.000 0.241 706 S C 1.934 176.734 174.600 0.333 0.000 1.000 706 S CA 0.631 58.959 58.200 0.212 0.000 0.964 706 S CB -0.026 63.305 63.200 0.218 0.000 0.763 706 S HN 0.099 nan 8.310 nan 0.000 0.512 707 L N -0.275 121.083 121.223 0.224 0.000 2.554 707 L HA 0.361 4.701 4.340 0.001 0.000 0.225 707 L C 1.699 178.711 176.870 0.237 0.000 1.104 707 L CA 0.943 55.976 54.840 0.322 0.000 0.866 707 L CB -0.267 41.839 42.059 0.078 0.000 1.047 707 L HN 0.425 nan 8.230 nan 0.000 0.468 708 G N -1.127 107.788 108.800 0.191 0.000 2.227 708 G HA2 -0.160 3.800 3.960 0.001 0.000 0.168 708 G HA3 -0.160 3.800 3.960 0.001 0.000 0.168 708 G C 0.113 175.130 174.900 0.196 0.000 1.006 708 G CA -0.404 44.846 45.100 0.249 0.000 0.684 708 G HN 0.106 nan 8.290 nan 0.000 0.489 709 L N 1.256 122.503 121.223 0.039 0.000 2.289 709 L HA 0.715 5.055 4.340 0.001 0.000 0.285 709 L C 0.688 177.420 176.870 -0.229 0.000 1.049 709 L CA -1.051 53.709 54.840 -0.132 0.000 0.804 709 L CB 0.933 42.858 42.059 -0.223 0.000 1.195 709 L HN 0.124 nan 8.230 nan 0.000 0.428 710 F N 2.294 121.908 119.950 -0.561 0.000 2.390 710 F HA 0.368 4.896 4.527 0.001 0.000 0.314 710 F C 0.517 176.185 175.800 -0.220 0.000 1.012 710 F CA -1.022 56.587 58.000 -0.652 0.000 1.122 710 F CB 0.490 38.965 39.000 -0.875 0.000 1.829 710 F HN 0.346 nan 8.300 nan 0.000 0.557 711 H N 0.160 118.638 119.070 -0.986 0.000 2.722 711 H HA 0.324 4.880 4.556 0.001 0.000 0.328 711 H C -0.146 175.019 175.328 -0.272 0.000 1.067 711 H CA -0.275 55.413 56.048 -0.600 0.000 1.447 711 H CB 0.931 30.223 29.762 -0.783 0.000 1.469 711 H HN 0.386 nan 8.280 nan 0.000 0.544 712 S N 1.834 117.561 115.700 0.045 0.000 2.646 712 S HA 0.420 4.890 4.470 0.001 0.000 0.276 712 S C 1.012 175.726 174.600 0.191 0.000 1.222 712 S CA -0.254 58.023 58.200 0.127 0.000 1.014 712 S CB 1.159 64.468 63.200 0.181 0.000 0.991 712 S HN 0.761 nan 8.310 nan 0.000 0.533 713 A N 2.982 125.909 122.820 0.179 0.000 2.267 713 A HA 0.291 4.611 4.320 0.001 0.000 0.213 713 A C 0.728 178.444 177.584 0.220 0.000 1.192 713 A CA -0.131 52.043 52.037 0.228 0.000 0.851 713 A CB -0.753 18.313 19.000 0.110 0.000 0.881 713 A HN 0.841 nan 8.150 nan 0.000 0.494 714 N N 0.605 119.392 118.700 0.145 0.000 2.442 714 N HA 0.164 4.904 4.740 0.001 0.000 0.265 714 N C 1.466 176.861 175.510 -0.191 0.000 1.138 714 N CA 0.648 53.699 53.050 0.003 0.000 0.956 714 N CB 0.868 39.379 38.487 0.040 0.000 1.067 714 N HN 0.266 nan 8.380 nan 0.000 0.474 715 T N 0.390 114.666 114.554 -0.464 0.000 2.803 715 T HA -0.120 4.230 4.350 0.001 0.000 0.269 715 T C 0.933 175.403 174.700 -0.383 0.000 1.052 715 T CA 1.111 62.694 62.100 -0.861 0.000 1.136 715 T CB -0.031 68.474 68.868 -0.605 0.000 0.864 715 T HN 0.417 nan 8.240 nan 0.000 0.467 716 E N 1.478 121.585 120.200 -0.156 0.000 2.403 716 E HA 0.500 4.850 4.350 0.001 0.000 0.188 716 E C 0.429 177.040 176.600 0.018 0.000 1.056 716 E CA -0.109 56.272 56.400 -0.033 0.000 0.892 716 E CB 0.171 29.857 29.700 -0.022 0.000 1.049 716 E HN 0.738 nan 8.360 nan 0.000 0.465 717 A N 0.844 123.691 122.820 0.046 0.000 2.327 717 A HA 0.224 4.544 4.320 0.001 0.000 0.283 717 A C 1.097 178.775 177.584 0.158 0.000 1.127 717 A CA -0.448 51.649 52.037 0.100 0.000 0.810 717 A CB 0.539 19.618 19.000 0.131 0.000 1.066 717 A HN 0.219 nan 8.150 nan 0.000 0.492 718 L N 2.058 123.372 121.223 0.153 0.000 2.187 718 L HA -0.099 4.241 4.340 0.001 0.000 0.213 718 L C 1.619 178.606 176.870 0.195 0.000 1.100 718 L CA 1.904 56.874 54.840 0.216 0.000 0.765 718 L CB -0.374 41.820 42.059 0.225 0.000 0.904 718 L HN 0.665 nan 8.230 nan 0.000 0.437 719 M N -1.333 118.319 119.600 0.085 0.000 2.618 719 M HA 0.031 4.512 4.480 0.001 0.000 0.240 719 M C -0.059 176.308 176.300 0.112 0.000 1.123 719 M CA -0.166 55.063 55.300 -0.118 0.000 1.060 719 M CB -1.502 31.033 32.600 -0.108 0.000 1.535 719 M HN 0.174 nan 8.290 nan 0.000 0.507 720 Y N 4.264 124.623 120.300 0.097 0.000 2.442 720 Y HA 0.146 4.697 4.550 0.001 0.000 0.330 720 Y C -1.348 174.597 175.900 0.075 0.000 1.129 720 Y CA -2.022 56.110 58.100 0.053 0.000 1.365 720 Y CB 0.647 39.133 38.460 0.043 0.000 1.233 720 Y HN 0.076 nan 8.280 nan 0.000 0.529 721 P HA -0.021 nan 4.420 nan 0.000 0.290 721 P C -1.098 176.000 177.300 -0.336 0.000 1.584 721 P CA 0.534 63.268 63.100 -0.611 0.000 0.813 721 P CB -0.236 30.828 31.700 -1.061 0.000 1.775 722 L N 0.648 121.820 121.223 -0.085 0.000 2.516 722 L HA 0.461 4.801 4.340 0.001 0.000 0.267 722 L C -1.456 175.457 176.870 0.072 0.000 0.957 722 L CA -1.495 53.377 54.840 0.053 0.000 0.860 722 L CB 1.823 44.005 42.059 0.204 0.000 1.265 722 L HN -0.161 nan 8.230 nan 0.000 0.403 723 Y N 5.296 125.562 120.300 -0.056 0.000 2.334 723 Y HA 0.685 5.236 4.550 0.001 0.000 0.328 723 Y C -0.490 175.409 175.900 -0.002 0.000 1.130 723 Y CA -0.062 57.979 58.100 -0.098 0.000 1.163 723 Y CB 0.707 39.119 38.460 -0.080 0.000 1.207 723 Y HN 0.783 nan 8.280 nan 0.000 0.471 724 H N 1.010 119.652 119.070 -0.714 0.000 3.037 724 H HA 0.502 5.059 4.556 0.001 0.000 0.355 724 H C -1.403 173.547 175.328 -0.630 0.000 1.263 724 H CA -1.228 54.539 56.048 -0.467 0.000 1.129 724 H CB 1.133 30.784 29.762 -0.185 0.000 1.861 724 H HN 0.531 nan 8.280 nan 0.000 0.546 725 S N 1.448 117.080 115.700 -0.112 0.000 2.523 725 S HA 0.150 4.620 4.470 0.001 0.000 0.275 725 S C 1.027 175.649 174.600 0.038 0.000 1.281 725 S CA -0.648 57.512 58.200 -0.066 0.000 1.050 725 S CB 0.543 63.742 63.200 -0.001 0.000 0.937 725 S HN 0.517 nan 8.310 nan 0.000 0.492 726 L N 1.133 122.391 121.223 0.058 0.000 2.920 726 L HA 0.358 4.699 4.340 0.001 0.000 0.257 726 L C 1.263 178.166 176.870 0.055 0.000 1.150 726 L CA 0.321 55.209 54.840 0.081 0.000 0.959 726 L CB -1.494 40.663 42.059 0.163 0.000 1.321 726 L HN 0.840 nan 8.230 nan 0.000 0.555 727 T N -3.900 110.684 114.554 0.049 0.000 10.732 727 T HA -0.326 4.024 4.350 0.001 0.000 0.396 727 T C 0.246 174.979 174.700 0.056 0.000 1.605 727 T CA 1.753 63.880 62.100 0.046 0.000 2.571 727 T CB -2.420 66.466 68.868 0.029 0.000 2.779 727 T HN 0.547 nan 8.240 nan 0.000 1.025 728 D N 1.723 122.166 120.400 0.071 0.000 2.485 728 D HA 0.416 5.057 4.640 0.001 0.000 0.229 728 D C 0.838 177.212 176.300 0.123 0.000 1.101 728 D CA -0.505 53.544 54.000 0.081 0.000 0.906 728 D CB 1.172 42.013 40.800 0.069 0.000 1.019 728 D HN 0.220 nan 8.370 nan 0.000 0.516 729 L N 1.601 122.886 121.223 0.104 0.000 2.607 729 L HA -0.000 4.340 4.340 0.001 0.000 0.228 729 L C 2.366 179.286 176.870 0.084 0.000 1.123 729 L CA 0.680 55.592 54.840 0.120 0.000 0.890 729 L CB -0.756 41.347 42.059 0.072 0.000 1.103 729 L HN 0.275 nan 8.230 nan 0.000 0.468 730 T N -1.436 113.158 114.554 0.067 0.000 2.951 730 T HA -0.068 4.282 4.350 0.001 0.000 0.268 730 T C 1.112 175.845 174.700 0.056 0.000 1.073 730 T CA 0.321 62.444 62.100 0.039 0.000 1.134 730 T CB -0.073 68.812 68.868 0.028 0.000 0.884 730 T HN 0.328 nan 8.240 nan 0.000 0.479 731 R N 0.618 121.171 120.500 0.089 0.000 2.629 731 R HA 0.441 4.782 4.340 0.001 0.000 0.277 731 R C -1.556 174.820 176.300 0.126 0.000 1.637 731 R CA -0.782 55.364 56.100 0.076 0.000 1.663 731 R CB -0.471 29.854 30.300 0.040 0.000 1.228 731 R HN 0.331 nan 8.270 nan 0.000 0.632 732 F N 2.146 122.110 119.950 0.023 0.000 2.415 732 F HA 0.556 5.083 4.527 0.001 0.000 0.348 732 F C -0.546 175.269 175.800 0.026 0.000 1.119 732 F CA -0.689 57.343 58.000 0.053 0.000 1.069 732 F CB 1.234 40.317 39.000 0.138 0.000 1.124 732 F HN 0.227 nan 8.300 nan 0.000 0.472 733 R N 5.966 125.968 120.500 -0.830 0.000 2.673 733 R HA 0.472 4.813 4.340 0.001 0.000 0.281 733 R C -1.321 174.486 176.300 -0.823 0.000 0.991 733 R CA -1.097 54.615 56.100 -0.647 0.000 0.896 733 R CB 2.160 32.283 30.300 -0.295 0.000 1.201 733 R HN 0.678 nan 8.270 nan 0.000 0.457 734 L N 1.495 122.362 121.223 -0.593 0.000 2.485 734 L HA 0.082 4.423 4.340 0.001 0.000 0.275 734 L C 0.871 177.593 176.870 -0.247 0.000 1.207 734 L CA 0.358 54.948 54.840 -0.418 0.000 0.855 734 L CB 1.015 42.891 42.059 -0.306 0.000 1.114 734 L HN 0.590 nan 8.230 nan 0.000 0.485 735 S N 1.102 116.708 115.700 -0.156 0.000 2.593 735 S HA 0.012 4.482 4.470 0.001 0.000 0.269 735 S C 0.968 175.548 174.600 -0.033 0.000 1.334 735 S CA -0.561 57.593 58.200 -0.076 0.000 1.015 735 S CB 1.106 64.291 63.200 -0.025 0.000 0.912 735 S HN 0.621 nan 8.310 nan 0.000 0.541 736 Q N 1.766 121.559 119.800 -0.012 0.000 2.181 736 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 736 Q C 1.512 177.544 176.000 0.054 0.000 0.980 736 Q CA 1.993 57.805 55.803 0.014 0.000 0.862 736 Q CB -0.592 28.158 28.738 0.020 0.000 0.905 736 Q HN 0.876 nan 8.270 nan 0.000 0.429 737 D N 0.359 120.806 120.400 0.079 0.000 2.117 737 D HA -0.157 4.483 4.640 0.001 0.000 0.197 737 D C 1.230 177.607 176.300 0.129 0.000 0.987 737 D CA 1.326 55.418 54.000 0.154 0.000 0.829 737 D CB 0.155 41.051 40.800 0.160 0.000 0.961 737 D HN 0.159 nan 8.370 nan 0.000 0.460 738 D N -0.022 120.438 120.400 0.099 0.000 2.097 738 D HA -0.144 4.497 4.640 0.001 0.000 0.195 738 D C 2.344 178.714 176.300 0.117 0.000 0.989 738 D CA 0.745 54.828 54.000 0.138 0.000 0.827 738 D CB -0.256 40.625 40.800 0.135 0.000 0.966 738 D HN 0.390 nan 8.370 nan 0.000 0.456 739 I N 1.369 121.976 120.570 0.063 0.000 2.127 739 I HA -0.301 3.869 4.170 0.001 0.000 0.241 739 I C 1.992 178.102 176.117 -0.011 0.000 1.075 739 I CA 0.990 62.320 61.300 0.050 0.000 1.334 739 I CB -0.410 37.603 38.000 0.022 0.000 1.040 739 I HN -0.083 nan 8.210 nan 0.000 0.405 740 N N 1.264 119.942 118.700 -0.036 0.000 2.094 740 N HA -0.156 4.584 4.740 0.001 0.000 0.191 740 N C 1.834 177.037 175.510 -0.511 0.000 1.023 740 N CA 1.757 54.744 53.050 -0.105 0.000 0.857 740 N CB -0.842 37.709 38.487 0.105 0.000 1.013 740 N HN 0.459 nan 8.380 nan 0.000 0.426 741 G N -0.040 108.313 108.800 -0.746 0.000 2.408 741 G HA2 -0.122 3.838 3.960 0.001 0.000 0.215 741 G HA3 -0.122 3.838 3.960 0.001 0.000 0.215 741 G C 1.516 176.094 174.900 -0.538 0.000 1.156 741 G CA 0.176 44.520 45.100 -1.259 0.000 0.793 741 G HN 0.266 nan 8.290 nan 0.000 0.535 742 I N 0.268 120.720 120.570 -0.198 0.000 2.617 742 I HA 0.046 4.216 4.170 0.001 0.000 0.256 742 I C 2.582 178.702 176.117 0.005 0.000 1.167 742 I CA 0.853 62.143 61.300 -0.015 0.000 1.469 742 I CB -0.008 38.123 38.000 0.218 0.000 1.098 742 I HN 0.169 nan 8.210 nan 0.000 0.436 743 Q N -0.494 119.286 119.800 -0.033 0.000 2.378 743 Q HA -0.088 4.253 4.340 0.001 0.000 0.205 743 Q C 2.136 178.099 176.000 -0.063 0.000 0.954 743 Q CA 1.301 57.102 55.803 -0.003 0.000 0.901 743 Q CB -0.142 28.603 28.738 0.011 0.000 0.981 743 Q HN 0.640 nan 8.270 nan 0.000 0.483 744 S N -0.366 115.239 115.700 -0.158 0.000 2.522 744 S HA 0.011 4.482 4.470 0.001 0.000 0.227 744 S C 1.655 176.164 174.600 -0.152 0.000 0.986 744 S CA 0.387 58.513 58.200 -0.122 0.000 0.929 744 S CB -0.002 63.119 63.200 -0.131 0.000 0.769 744 S HN 0.251 nan 8.310 nan 0.000 0.529 745 L N -1.556 119.516 121.223 -0.252 0.000 2.356 745 L HA 0.307 4.647 4.340 0.001 0.000 0.193 745 L C 1.901 178.448 176.870 -0.539 0.000 1.087 745 L CA 0.664 55.213 54.840 -0.485 0.000 0.817 745 L CB -0.309 41.275 42.059 -0.792 0.000 1.035 745 L HN 0.250 nan 8.230 nan 0.000 0.482 746 Y N -0.125 120.186 120.300 0.017 0.000 2.462 746 Y HA 0.450 5.000 4.550 0.001 0.000 0.253 746 Y C 1.354 177.269 175.900 0.025 0.000 1.095 746 Y CA 0.154 58.272 58.100 0.030 0.000 1.283 746 Y CB 0.454 38.940 38.460 0.042 0.000 1.138 746 Y HN 0.221 nan 8.280 nan 0.000 0.522 747 G N 1.396 110.268 108.800 0.121 0.000 2.796 747 G HA2 -0.194 3.766 3.960 0.001 0.000 0.571 747 G HA3 -0.194 3.766 3.960 0.001 0.000 0.571 747 G C -2.927 172.035 174.900 0.102 0.000 1.370 747 G CA -0.898 44.255 45.100 0.088 0.000 0.856 747 G HN 0.013 nan 8.290 nan 0.000 0.538 748 P HA 0.408 nan 4.420 nan 0.000 0.276 748 P C -2.695 174.643 177.300 0.065 0.000 1.261 748 P CA -1.329 61.811 63.100 0.067 0.000 0.800 748 P CB 0.278 32.007 31.700 0.048 0.000 1.066 749 P HA 0.118 nan 4.420 nan 0.000 0.271 749 P C -1.528 175.795 177.300 0.038 0.000 1.216 749 P CA -1.199 61.930 63.100 0.048 0.000 0.771 749 P CB -0.543 31.184 31.700 0.045 0.000 0.864 750 P HA -0.149 nan 4.420 nan 0.000 0.226 750 P C 0.255 177.569 177.300 0.023 0.000 1.153 750 P CA 1.358 64.475 63.100 0.027 0.000 0.777 750 P CB 0.056 31.770 31.700 0.023 0.000 0.794 751 D N -1.670 118.743 120.400 0.023 0.000 2.369 751 D HA 0.065 4.705 4.640 0.001 0.000 0.211 751 D C 0.110 176.422 176.300 0.020 0.000 1.077 751 D CA -0.169 53.843 54.000 0.020 0.000 0.842 751 D CB -0.302 40.509 40.800 0.019 0.000 0.947 751 D HN -0.062 nan 8.370 nan 0.000 0.509 752 S N 1.789 117.503 115.700 0.023 0.000 2.525 752 S HA 0.564 5.034 4.470 0.001 0.000 0.290 752 S C -2.297 172.315 174.600 0.020 0.000 1.152 752 S CA -1.010 57.203 58.200 0.021 0.000 1.072 752 S CB 1.664 64.879 63.200 0.025 0.000 1.027 752 S HN 0.172 nan 8.310 nan 0.000 0.500 753 P HA 0.403 nan 4.420 nan 0.000 0.286 753 P C -0.989 176.320 177.300 0.016 0.000 1.269 753 P CA -0.384 62.725 63.100 0.015 0.000 0.787 753 P CB 0.829 32.536 31.700 0.012 0.000 0.920 754 E N 2.050 122.259 120.200 0.016 0.000 2.174 754 E HA 0.259 4.609 4.350 0.001 0.000 0.282 754 E C 0.224 176.833 176.600 0.014 0.000 0.992 754 E CA -0.322 56.088 56.400 0.017 0.000 0.803 754 E CB 0.661 30.373 29.700 0.020 0.000 1.090 754 E HN 0.517 nan 8.360 nan 0.000 0.396 755 T N 0.000 114.562 114.554 0.013 0.000 3.816 755 T HA 0.000 4.350 4.350 0.001 0.000 0.228 755 T CA 0.000 62.107 62.100 0.011 0.000 1.349 755 T CB 0.000 68.874 68.868 0.010 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658