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 1z6u_1_B DATA FIRST_RESID 688 DATA SEQUENCE EAFQLTPQQQ HLIREDCQNQ KLWDEVLSHL VEGPNFLKKL EQSFMCVCCQ DATA SEQUENCE ELVYQPVTTE CFHNVCKDCL QRSFKAQVFS CPACRHDLGQ NYIMIPNEIL DATA SEQUENCE QTLLDLFFPG YSKGR 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 688 E HA 0.000 nan 4.350 nan 0.000 0.291 688 E C 0.000 176.631 176.600 0.052 0.000 1.382 688 E CA 0.000 56.421 56.400 0.035 0.000 0.976 688 E CB 0.000 29.715 29.700 0.025 0.000 0.812 689 A N 3.074 125.918 122.820 0.039 0.000 2.309 689 A HA 0.524 4.840 4.320 -0.006 0.000 0.298 689 A C -0.633 176.990 177.584 0.064 0.000 1.165 689 A CA -0.434 51.635 52.037 0.053 0.000 0.821 689 A CB 0.177 19.191 19.000 0.023 0.000 1.102 689 A HN 0.560 nan 8.150 nan 0.000 0.500 690 F N 1.992 121.903 119.950 -0.064 0.000 2.602 690 F HA 0.069 4.593 4.527 -0.006 0.000 0.385 690 F C 0.705 176.434 175.800 -0.119 0.000 1.063 690 F CA 0.858 58.808 58.000 -0.082 0.000 1.233 690 F CB 0.601 39.502 39.000 -0.165 0.000 1.067 690 F HN 0.506 nan 8.300 nan 0.000 0.564 691 Q N 7.350 126.957 119.800 -0.322 0.000 2.331 691 Q HA 0.315 4.652 4.340 -0.006 0.000 0.257 691 Q C -0.544 175.377 176.000 -0.132 0.000 0.957 691 Q CA -0.542 55.160 55.803 -0.169 0.000 0.923 691 Q CB 1.689 30.328 28.738 -0.163 0.000 1.212 691 Q HN 0.693 nan 8.270 nan 0.000 0.443 692 L N 2.134 123.409 121.223 0.086 0.000 2.426 692 L HA 0.173 4.509 4.340 -0.006 0.000 0.271 692 L C 1.262 178.146 176.870 0.024 0.000 1.169 692 L CA -0.268 54.668 54.840 0.160 0.000 0.836 692 L CB 0.390 42.546 42.059 0.162 0.000 1.112 692 L HN 0.618 nan 8.230 nan 0.000 0.465 693 T N -0.629 113.924 114.554 -0.002 0.000 2.802 693 T HA 0.137 4.484 4.350 -0.006 0.000 0.305 693 T C -1.875 172.809 174.700 -0.026 0.000 1.053 693 T CA -1.433 60.645 62.100 -0.037 0.000 1.058 693 T CB 0.835 69.667 68.868 -0.060 0.000 0.988 693 T HN 0.386 nan 8.240 nan 0.000 0.539 694 P HA -0.039 nan 4.420 nan 0.000 0.222 694 P C 1.636 178.942 177.300 0.011 0.000 1.147 694 P CA 0.927 64.020 63.100 -0.011 0.000 0.790 694 P CB 0.076 31.764 31.700 -0.021 0.000 0.780 695 Q N -0.341 119.457 119.800 -0.003 0.000 1.994 695 Q HA -0.158 4.179 4.340 -0.006 0.000 0.198 695 Q C 2.262 178.242 176.000 -0.032 0.000 0.976 695 Q CA 1.283 57.103 55.803 0.028 0.000 0.828 695 Q CB -0.484 28.245 28.738 -0.015 0.000 0.894 695 Q HN 0.327 nan 8.270 nan 0.000 0.432 696 Q N 0.126 119.856 119.800 -0.117 0.000 2.376 696 Q HA -0.216 4.120 4.340 -0.006 0.000 0.211 696 Q C 1.861 177.781 176.000 -0.134 0.000 0.986 696 Q CA 1.053 56.742 55.803 -0.191 0.000 0.886 696 Q CB 0.040 28.637 28.738 -0.235 0.000 0.927 696 Q HN 0.420 nan 8.270 nan 0.000 0.457 697 Q N -0.874 118.888 119.800 -0.064 0.000 2.123 697 Q HA -0.139 4.197 4.340 -0.006 0.000 0.196 697 Q C 1.862 177.833 176.000 -0.048 0.000 0.958 697 Q CA 1.305 57.079 55.803 -0.048 0.000 0.841 697 Q CB 0.034 28.768 28.738 -0.007 0.000 0.915 697 Q HN 0.641 nan 8.270 nan 0.000 0.455 698 H N -0.196 118.819 119.070 -0.092 0.000 2.470 698 H HA 0.061 4.613 4.556 -0.006 0.000 0.289 698 H C 1.698 176.968 175.328 -0.096 0.000 1.033 698 H CA 0.820 56.821 56.048 -0.079 0.000 1.331 698 H CB -0.030 29.696 29.762 -0.059 0.000 1.414 698 H HN 0.073 nan 8.280 nan 0.000 0.545 699 L N -0.077 120.782 121.223 -0.607 0.000 2.068 699 L HA -0.004 4.332 4.340 -0.006 0.000 0.204 699 L C 2.367 178.982 176.870 -0.424 0.000 1.076 699 L CA 0.852 55.346 54.840 -0.576 0.000 0.753 699 L CB -0.265 41.555 42.059 -0.398 0.000 0.910 699 L HN 0.297 nan 8.230 nan 0.000 0.439 700 I N -0.402 119.874 120.570 -0.489 0.000 2.248 700 I HA -0.354 3.812 4.170 -0.006 0.000 0.248 700 I C 2.840 178.712 176.117 -0.407 0.000 1.107 700 I CA 1.337 62.191 61.300 -0.745 0.000 1.373 700 I CB -0.315 37.224 38.000 -0.767 0.000 1.055 700 I HN 0.224 nan 8.210 nan 0.000 0.418 701 R N 0.485 120.831 120.500 -0.257 0.000 2.070 701 R HA -0.174 4.163 4.340 -0.006 0.000 0.233 701 R C 2.198 178.439 176.300 -0.099 0.000 1.137 701 R CA 1.598 57.621 56.100 -0.128 0.000 0.945 701 R CB -0.278 29.979 30.300 -0.072 0.000 0.845 701 R HN 0.442 nan 8.270 nan 0.000 0.430 702 E N 0.299 120.406 120.200 -0.154 0.000 2.204 702 E HA -0.160 4.186 4.350 -0.006 0.000 0.195 702 E C 0.314 176.887 176.600 -0.045 0.000 0.990 702 E CA 0.520 56.861 56.400 -0.097 0.000 0.821 702 E CB -0.080 29.526 29.700 -0.157 0.000 0.750 702 E HN 0.169 nan 8.360 nan 0.000 0.477 703 D N 0.550 120.915 120.400 -0.058 0.000 2.745 703 D HA -0.040 4.596 4.640 -0.006 0.000 0.229 703 D C 1.049 177.437 176.300 0.146 0.000 1.088 703 D CA -0.149 53.887 54.000 0.060 0.000 1.054 703 D CB -0.530 40.333 40.800 0.106 0.000 1.132 703 D HN 0.195 nan 8.370 nan 0.000 0.464 704 C N -0.025 119.336 119.300 0.101 0.000 2.432 704 C HA -0.083 4.374 4.460 -0.006 0.000 0.280 704 C C 2.248 177.326 174.990 0.146 0.000 1.353 704 C CA 0.026 59.112 59.018 0.112 0.000 1.766 704 C CB -0.885 26.899 27.740 0.074 0.000 1.924 704 C HN 0.436 nan 8.230 nan 0.000 0.509 705 Q N 1.481 121.374 119.800 0.155 0.000 2.197 705 Q HA -0.162 4.175 4.340 -0.006 0.000 0.207 705 Q C 0.825 176.953 176.000 0.213 0.000 0.984 705 Q CA 1.756 57.666 55.803 0.177 0.000 0.869 705 Q CB -0.399 28.437 28.738 0.164 0.000 0.906 705 Q HN 0.832 nan 8.270 nan 0.000 0.426 706 N N 0.027 118.885 118.700 0.263 0.000 2.451 706 N HA 0.036 4.773 4.740 -0.006 0.000 0.264 706 N C 0.665 176.349 175.510 0.289 0.000 1.167 706 N CA -0.203 53.008 53.050 0.269 0.000 0.898 706 N CB 0.434 39.131 38.487 0.349 0.000 1.176 706 N HN 0.193 nan 8.380 nan 0.000 0.507 707 Q N 1.086 120.995 119.800 0.181 0.000 1.993 707 Q HA -0.110 4.226 4.340 -0.006 0.000 0.202 707 Q C 1.465 177.496 176.000 0.052 0.000 0.984 707 Q CA 1.284 57.170 55.803 0.138 0.000 0.837 707 Q CB 0.259 29.038 28.738 0.067 0.000 0.902 707 Q HN 0.171 nan 8.270 nan 0.000 0.423 708 K N 0.193 120.538 120.400 -0.092 0.000 2.160 708 K HA -0.193 4.124 4.320 -0.006 0.000 0.206 708 K C 2.029 178.551 176.600 -0.130 0.000 1.047 708 K CA 0.937 57.119 56.287 -0.175 0.000 0.930 708 K CB -0.250 32.013 32.500 -0.396 0.000 0.720 708 K HN 0.249 nan 8.250 nan 0.000 0.450 709 L N -1.002 120.145 121.223 -0.127 0.000 2.202 709 L HA 0.049 4.386 4.340 -0.006 0.000 0.205 709 L C 1.739 178.507 176.870 -0.170 0.000 1.083 709 L CA 1.197 55.908 54.840 -0.216 0.000 0.790 709 L CB -0.402 41.458 42.059 -0.331 0.000 0.942 709 L HN 0.141 nan 8.230 nan 0.000 0.452 710 W N -0.118 121.217 121.300 0.059 0.000 2.595 710 W HA -0.120 4.536 4.660 -0.007 0.000 0.257 710 W C 2.145 178.693 176.519 0.048 0.000 1.267 710 W CA 0.650 58.054 57.345 0.099 0.000 1.300 710 W CB 0.019 29.551 29.460 0.120 0.000 1.120 710 W HN 0.242 nan 8.180 nan 0.000 0.618 711 D N 0.242 120.753 120.400 0.185 0.000 2.110 711 D HA -0.144 4.493 4.640 -0.006 0.000 0.202 711 D C 1.726 178.037 176.300 0.018 0.000 0.975 711 D CA 1.436 55.487 54.000 0.085 0.000 0.839 711 D CB -0.051 40.766 40.800 0.028 0.000 0.996 711 D HN 0.061 nan 8.370 nan 0.000 0.464 712 E N -0.391 119.788 120.200 -0.035 0.000 2.049 712 E HA -0.166 4.180 4.350 -0.006 0.000 0.198 712 E C 2.261 178.808 176.600 -0.089 0.000 1.007 712 E CA 1.202 57.547 56.400 -0.092 0.000 0.809 712 E CB -0.039 29.596 29.700 -0.107 0.000 0.749 712 E HN 0.086 nan 8.360 nan 0.000 0.450 713 V N 1.132 121.039 119.914 -0.012 0.000 2.287 713 V HA -0.257 3.859 4.120 -0.006 0.000 0.248 713 V C 2.205 178.466 176.094 0.279 0.000 1.053 713 V CA 1.537 63.907 62.300 0.117 0.000 1.027 713 V CB -0.393 31.454 31.823 0.041 0.000 0.646 713 V HN 0.320 nan 8.190 nan 0.000 0.447 714 L N -0.203 121.174 121.223 0.256 0.000 2.376 714 L HA -0.028 4.308 4.340 -0.006 0.000 0.219 714 L C 1.850 178.754 176.870 0.057 0.000 1.133 714 L CA 0.725 55.689 54.840 0.206 0.000 0.816 714 L CB -0.383 41.787 42.059 0.185 0.000 0.933 714 L HN 0.277 nan 8.230 nan 0.000 0.449 715 S N -1.428 114.246 115.700 -0.043 0.000 2.840 715 S HA 0.002 4.468 4.470 -0.006 0.000 0.235 715 S C 0.685 175.130 174.600 -0.259 0.000 0.968 715 S CA 0.157 58.266 58.200 -0.153 0.000 1.026 715 S CB -0.475 62.599 63.200 -0.209 0.000 0.788 715 S HN 0.510 nan 8.310 nan 0.000 0.487 716 H N -0.962 118.184 119.070 0.127 0.000 3.230 716 H HA 0.347 4.900 4.556 -0.006 0.000 0.259 716 H C 1.271 176.716 175.328 0.195 0.000 1.195 716 H CA -0.192 55.959 56.048 0.172 0.000 1.112 716 H CB 0.350 30.234 29.762 0.203 0.000 1.638 716 H HN 0.206 nan 8.280 nan 0.000 0.624 717 L N 0.919 122.187 121.223 0.075 0.000 2.201 717 L HA -0.118 4.219 4.340 -0.006 0.000 0.212 717 L C 2.273 179.153 176.870 0.017 0.000 1.105 717 L CA 1.023 55.750 54.840 -0.189 0.000 0.775 717 L CB -0.073 41.829 42.059 -0.261 0.000 0.913 717 L HN 0.320 nan 8.230 nan 0.000 0.440 718 V N -3.271 116.680 119.914 0.062 0.000 3.078 718 V HA -0.131 3.986 4.120 -0.006 0.000 0.265 718 V C 1.528 177.686 176.094 0.106 0.000 1.122 718 V CA 1.197 63.541 62.300 0.073 0.000 1.141 718 V CB -0.633 31.224 31.823 0.056 0.000 0.735 718 V HN 0.451 nan 8.190 nan 0.000 0.498 719 E N 1.041 121.332 120.200 0.152 0.000 2.445 719 E HA 0.293 4.640 4.350 -0.006 0.000 0.189 719 E C 1.722 178.428 176.600 0.175 0.000 1.069 719 E CA 0.363 56.854 56.400 0.152 0.000 0.871 719 E CB -0.028 29.765 29.700 0.155 0.000 0.991 719 E HN 0.780 nan 8.360 nan 0.000 0.481 720 G N 2.788 111.707 108.800 0.197 0.000 2.690 720 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.334 720 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.334 720 G C -1.336 173.766 174.900 0.337 0.000 1.250 720 G CA 0.513 45.755 45.100 0.236 0.000 0.994 720 G HN 0.281 nan 8.290 nan 0.000 0.549 721 P HA 0.058 nan 4.420 nan 0.000 0.245 721 P C 1.123 178.544 177.300 0.200 0.000 1.212 721 P CA 1.211 64.465 63.100 0.257 0.000 0.774 721 P CB -0.052 31.747 31.700 0.166 0.000 0.999 722 N N -0.366 118.434 118.700 0.167 0.000 2.416 722 N HA -0.089 4.647 4.740 -0.006 0.000 0.177 722 N C 1.330 176.886 175.510 0.077 0.000 1.036 722 N CA 0.112 53.221 53.050 0.097 0.000 0.901 722 N CB -0.949 37.577 38.487 0.065 0.000 0.976 722 N HN -0.070 nan 8.380 nan 0.000 0.444 723 F N 1.271 121.211 119.950 -0.017 0.000 2.120 723 F HA -0.136 4.387 4.527 -0.006 0.000 0.300 723 F C 1.644 177.317 175.800 -0.211 0.000 1.095 723 F CA 1.392 59.308 58.000 -0.139 0.000 1.249 723 F CB -0.400 38.438 39.000 -0.270 0.000 0.995 723 F HN 0.047 nan 8.300 nan 0.000 0.480 724 L N -0.306 120.700 121.223 -0.362 0.000 2.362 724 L HA -0.169 4.168 4.340 -0.006 0.000 0.219 724 L C 2.339 179.121 176.870 -0.146 0.000 1.134 724 L CA 1.075 55.697 54.840 -0.364 0.000 0.807 724 L CB -0.565 41.480 42.059 -0.023 0.000 0.927 724 L HN 0.125 nan 8.230 nan 0.000 0.447 725 K N -0.266 120.052 120.400 -0.138 0.000 2.021 725 K HA -0.082 4.234 4.320 -0.006 0.000 0.205 725 K C 2.210 178.694 176.600 -0.193 0.000 1.047 725 K CA 0.845 57.061 56.287 -0.118 0.000 0.943 725 K CB 0.140 32.592 32.500 -0.080 0.000 0.725 725 K HN 0.022 nan 8.250 nan 0.000 0.439 726 K N 0.871 121.113 120.400 -0.264 0.000 2.026 726 K HA -0.169 4.147 4.320 -0.006 0.000 0.208 726 K C 2.153 178.567 176.600 -0.310 0.000 1.048 726 K CA 0.995 57.099 56.287 -0.304 0.000 0.929 726 K CB -0.587 31.676 32.500 -0.395 0.000 0.713 726 K HN 0.079 nan 8.250 nan 0.000 0.439 727 L N 2.064 123.006 121.223 -0.470 0.000 1.978 727 L HA -0.243 4.093 4.340 -0.006 0.000 0.218 727 L C 2.385 179.200 176.870 -0.091 0.000 1.075 727 L CA 2.004 56.599 54.840 -0.409 0.000 0.767 727 L CB -0.603 40.951 42.059 -0.843 0.000 0.890 727 L HN 0.286 nan 8.230 nan 0.000 0.434 728 E N -1.098 119.073 120.200 -0.049 0.000 2.070 728 E HA -0.308 4.039 4.350 -0.006 0.000 0.197 728 E C 2.126 178.640 176.600 -0.143 0.000 1.004 728 E CA 1.912 58.227 56.400 -0.142 0.000 0.805 728 E CB -0.165 29.342 29.700 -0.322 0.000 0.744 728 E HN 0.710 nan 8.360 nan 0.000 0.451 729 Q N -0.153 119.547 119.800 -0.165 0.000 2.096 729 Q HA -0.129 4.208 4.340 -0.006 0.000 0.204 729 Q C 2.384 178.268 176.000 -0.194 0.000 0.982 729 Q CA 1.557 57.262 55.803 -0.162 0.000 0.850 729 Q CB -0.092 28.549 28.738 -0.163 0.000 0.901 729 Q HN 0.151 nan 8.270 nan 0.000 0.422 730 S N 0.216 115.747 115.700 -0.281 0.000 2.419 730 S HA -0.094 4.373 4.470 -0.006 0.000 0.235 730 S C 0.792 174.979 174.600 -0.688 0.000 1.019 730 S CA 1.027 58.925 58.200 -0.503 0.000 0.982 730 S CB -0.049 62.746 63.200 -0.676 0.000 0.789 730 S HN 0.267 nan 8.310 nan 0.000 0.490 731 F N 0.109 119.963 119.950 -0.160 0.000 2.735 731 F HA 0.483 5.006 4.527 -0.007 0.000 0.304 731 F C 0.126 175.870 175.800 -0.094 0.000 1.119 731 F CA -0.681 57.246 58.000 -0.122 0.000 1.280 731 F CB -0.167 38.763 39.000 -0.117 0.000 0.994 731 F HN 0.045 nan 8.300 nan 0.000 0.520 732 M N 0.569 120.170 119.600 0.001 0.000 2.219 732 M HA 0.106 4.582 4.480 -0.006 0.000 0.353 732 M C 0.031 176.342 176.300 0.017 0.000 1.304 732 M CA -0.191 55.104 55.300 -0.009 0.000 1.115 732 M CB 0.372 32.941 32.600 -0.052 0.000 1.664 732 M HN 0.252 nan 8.290 nan 0.000 0.459 733 C N 5.963 125.287 119.300 0.039 0.000 2.629 733 C HA 0.295 4.751 4.460 -0.006 0.000 0.410 733 C C 1.918 176.915 174.990 0.010 0.000 1.339 733 C CA -0.206 58.838 59.018 0.043 0.000 1.810 733 C CB -0.846 26.933 27.740 0.066 0.000 2.549 733 C HN 0.874 nan 8.230 nan 0.000 0.589 734 V N 4.376 124.287 119.914 -0.005 0.000 2.626 734 V HA -0.066 4.051 4.120 -0.006 0.000 0.252 734 V C 2.021 178.107 176.094 -0.014 0.000 1.067 734 V CA 1.993 64.278 62.300 -0.026 0.000 1.081 734 V CB -1.622 30.168 31.823 -0.055 0.000 0.686 734 V HN 0.987 nan 8.190 nan 0.000 0.468 735 C N 1.170 120.471 119.300 0.002 0.000 2.489 735 C HA -0.054 4.402 4.460 -0.006 0.000 0.279 735 C C 2.888 177.883 174.990 0.008 0.000 1.266 735 C CA 1.048 60.070 59.018 0.006 0.000 1.707 735 C CB -1.088 26.663 27.740 0.019 0.000 2.059 735 C HN 0.882 nan 8.230 nan 0.000 0.481 736 C N -0.590 118.721 119.300 0.018 0.000 2.906 736 C HA 0.327 4.783 4.460 -0.006 0.000 0.274 736 C C 1.231 176.228 174.990 0.011 0.000 1.257 736 C CA -0.117 58.912 59.018 0.019 0.000 1.695 736 C CB -1.626 26.136 27.740 0.036 0.000 1.958 736 C HN 0.727 nan 8.230 nan 0.000 0.619 737 Q N 0.700 120.502 119.800 0.004 0.000 2.439 737 Q HA -0.227 4.109 4.340 -0.006 0.000 0.247 737 Q C -0.291 175.704 176.000 -0.008 0.000 0.899 737 Q CA 1.593 57.391 55.803 -0.009 0.000 1.201 737 Q CB -1.348 27.381 28.738 -0.016 0.000 1.608 737 Q HN 0.845 nan 8.270 nan 0.000 0.563 738 E N 0.029 120.236 120.200 0.011 0.000 2.243 738 E HA 0.465 4.812 4.350 -0.006 0.000 0.260 738 E C -0.423 176.192 176.600 0.024 0.000 0.985 738 E CA -1.159 55.250 56.400 0.015 0.000 0.858 738 E CB 0.951 30.676 29.700 0.042 0.000 1.210 738 E HN 0.040 nan 8.360 nan 0.000 0.411 739 L N 1.945 123.169 121.223 0.002 0.000 2.559 739 L HA -0.009 4.327 4.340 -0.006 0.000 0.274 739 L C -0.266 176.694 176.870 0.150 0.000 1.205 739 L CA 0.513 55.342 54.840 -0.019 0.000 0.907 739 L CB 0.556 42.467 42.059 -0.246 0.000 1.153 739 L HN 0.289 nan 8.230 nan 0.000 0.490 740 V N 7.184 127.187 119.914 0.148 0.000 2.694 740 V HA -0.048 4.069 4.120 -0.006 0.000 0.306 740 V C -0.589 175.718 176.094 0.355 0.000 1.054 740 V CA 0.388 62.813 62.300 0.208 0.000 1.161 740 V CB 0.276 32.206 31.823 0.179 0.000 0.916 740 V HN 0.748 nan 8.190 nan 0.000 0.490 741 Y N 5.169 125.579 120.300 0.184 0.000 2.425 741 Y HA 0.389 4.936 4.550 -0.004 0.000 0.344 741 Y C 0.265 176.224 175.900 0.098 0.000 0.969 741 Y CA -1.172 57.028 58.100 0.168 0.000 1.052 741 Y CB 1.385 39.897 38.460 0.087 0.000 1.215 741 Y HN 0.810 nan 8.280 nan 0.000 0.451 742 Q N 4.614 124.004 119.800 -0.684 0.000 2.431 742 Q HA -0.176 4.160 4.340 -0.006 0.000 0.344 742 Q C -2.400 173.514 176.000 -0.144 0.000 1.384 742 Q CA 0.296 55.834 55.803 -0.443 0.000 0.984 742 Q CB -1.091 27.314 28.738 -0.556 0.000 1.204 742 Q HN 0.439 nan 8.270 nan 0.000 0.392 743 P HA 0.057 nan 4.420 nan 0.000 0.268 743 P C -0.062 177.260 177.300 0.036 0.000 1.204 743 P CA 0.144 63.267 63.100 0.039 0.000 0.768 743 P CB 0.902 32.655 31.700 0.087 0.000 0.842 744 V N 4.399 124.346 119.914 0.055 0.000 2.383 744 V HA 0.172 4.289 4.120 -0.006 0.000 0.275 744 V C 0.662 176.826 176.094 0.117 0.000 1.036 744 V CA -0.032 62.312 62.300 0.073 0.000 0.889 744 V CB 1.104 32.969 31.823 0.070 0.000 0.985 744 V HN 0.513 nan 8.190 nan 0.000 0.459 745 T N 3.917 118.549 114.554 0.129 0.000 2.727 745 T HA 0.303 4.650 4.350 -0.006 0.000 0.298 745 T C 0.522 175.318 174.700 0.160 0.000 0.942 745 T CA -0.338 61.851 62.100 0.149 0.000 0.997 745 T CB 0.479 69.442 68.868 0.159 0.000 0.917 745 T HN 0.912 nan 8.240 nan 0.000 0.487 746 T N 0.332 114.970 114.554 0.141 0.000 2.868 746 T HA 0.170 4.516 4.350 -0.006 0.000 0.292 746 T C 1.526 176.238 174.700 0.020 0.000 1.028 746 T CA -0.812 61.363 62.100 0.126 0.000 1.059 746 T CB 0.821 69.731 68.868 0.071 0.000 0.991 746 T HN 0.693 nan 8.240 nan 0.000 0.531 747 E N -0.263 119.955 120.200 0.030 0.000 2.267 747 E HA -0.166 4.180 4.350 -0.006 0.000 0.197 747 E C 1.681 177.909 176.600 -0.619 0.000 0.998 747 E CA 1.302 57.610 56.400 -0.154 0.000 0.830 747 E CB -0.877 28.822 29.700 -0.003 0.000 0.751 747 E HN 0.798 nan 8.360 nan 0.000 0.491 748 C N -0.835 118.150 119.300 -0.526 0.000 2.578 748 C HA 0.381 4.837 4.460 -0.006 0.000 0.285 748 C C 0.110 174.566 174.990 -0.890 0.000 1.297 748 C CA -0.941 57.595 59.018 -0.804 0.000 1.690 748 C CB -1.748 25.805 27.740 -0.312 0.000 1.773 748 C HN 0.428 nan 8.230 nan 0.000 0.594 749 F N -1.662 118.134 119.950 -0.257 0.000 2.795 749 F HA -0.128 4.397 4.527 -0.004 0.000 0.297 749 F C 0.238 175.810 175.800 -0.381 0.000 0.699 749 F CA 0.735 58.558 58.000 -0.295 0.000 1.384 749 F CB -3.054 35.764 39.000 -0.302 0.000 1.672 749 F HN 0.535 nan 8.300 nan 0.000 0.345 750 H N -0.160 118.973 119.070 0.106 0.000 2.499 750 H HA 0.577 5.129 4.556 -0.006 0.000 0.340 750 H C 0.357 175.736 175.328 0.086 0.000 1.148 750 H CA -0.933 55.158 56.048 0.072 0.000 1.215 750 H CB 0.883 30.669 29.762 0.042 0.000 1.529 750 H HN 0.042 nan 8.280 nan 0.000 0.510 751 N N 1.955 120.786 118.700 0.219 0.000 2.424 751 N HA 0.286 5.023 4.740 -0.006 0.000 0.271 751 N C -1.262 174.338 175.510 0.150 0.000 0.985 751 N CA -0.290 52.874 53.050 0.190 0.000 0.921 751 N CB 2.321 40.964 38.487 0.260 0.000 1.149 751 N HN 0.164 nan 8.380 nan 0.000 0.492 752 V N 1.791 121.777 119.914 0.119 0.000 2.709 752 V HA 0.257 4.373 4.120 -0.006 0.000 0.308 752 V C 0.350 176.488 176.094 0.073 0.000 1.062 752 V CA -0.966 61.386 62.300 0.086 0.000 0.901 752 V CB 1.976 33.840 31.823 0.069 0.000 1.003 752 V HN 0.697 nan 8.190 nan 0.000 0.425 753 C N 3.687 123.032 119.300 0.075 0.000 2.597 753 C HA 0.005 4.462 4.460 -0.006 0.000 0.412 753 C C 2.320 177.328 174.990 0.032 0.000 1.348 753 C CA 0.065 59.122 59.018 0.065 0.000 1.769 753 C CB -0.516 27.282 27.740 0.096 0.000 2.641 753 C HN 1.078 nan 8.230 nan 0.000 0.612 754 K N 1.468 121.867 120.400 -0.001 0.000 2.020 754 K HA -0.202 4.114 4.320 -0.006 0.000 0.212 754 K C 1.455 178.055 176.600 -0.001 0.000 1.050 754 K CA 2.169 58.445 56.287 -0.018 0.000 0.929 754 K CB -0.155 32.318 32.500 -0.045 0.000 0.714 754 K HN 0.717 nan 8.250 nan 0.000 0.443 755 D N 0.368 120.783 120.400 0.026 0.000 2.149 755 D HA -0.154 4.483 4.640 -0.006 0.000 0.198 755 D C 2.068 178.391 176.300 0.038 0.000 0.990 755 D CA 1.037 55.060 54.000 0.038 0.000 0.839 755 D CB -0.450 40.387 40.800 0.062 0.000 0.948 755 D HN 0.320 nan 8.370 nan 0.000 0.460 756 C N 0.325 119.651 119.300 0.043 0.000 2.453 756 C HA -0.041 4.415 4.460 -0.006 0.000 0.277 756 C C 2.679 177.694 174.990 0.041 0.000 1.262 756 C CA -0.126 58.917 59.018 0.042 0.000 1.718 756 C CB -0.957 26.810 27.740 0.046 0.000 2.031 756 C HN 0.277 nan 8.230 nan 0.000 0.480 757 L N 0.897 122.134 121.223 0.023 0.000 2.083 757 L HA -0.157 4.179 4.340 -0.006 0.000 0.209 757 L C 2.562 179.423 176.870 -0.016 0.000 1.083 757 L CA 1.739 56.579 54.840 -0.000 0.000 0.752 757 L CB -0.819 41.200 42.059 -0.067 0.000 0.899 757 L HN 0.408 nan 8.230 nan 0.000 0.433 758 Q N -0.921 118.868 119.800 -0.018 0.000 2.050 758 Q HA -0.229 4.107 4.340 -0.006 0.000 0.202 758 Q C 2.321 178.376 176.000 0.091 0.000 0.980 758 Q CA 1.813 57.629 55.803 0.021 0.000 0.840 758 Q CB -0.167 28.581 28.738 0.016 0.000 0.898 758 Q HN 0.494 nan 8.270 nan 0.000 0.424 759 R N -0.082 120.459 120.500 0.068 0.000 2.091 759 R HA -0.133 4.204 4.340 -0.006 0.000 0.238 759 R C 2.566 178.907 176.300 0.069 0.000 1.136 759 R CA 1.445 57.580 56.100 0.060 0.000 0.959 759 R CB -0.397 29.927 30.300 0.039 0.000 0.856 759 R HN 0.097 nan 8.270 nan 0.000 0.437 760 S N -0.078 115.686 115.700 0.106 0.000 2.356 760 S HA -0.112 4.355 4.470 -0.006 0.000 0.223 760 S C 1.610 176.264 174.600 0.089 0.000 1.032 760 S CA 1.089 59.347 58.200 0.097 0.000 1.005 760 S CB -0.146 63.143 63.200 0.148 0.000 0.867 760 S HN 0.200 nan 8.310 nan 0.000 0.449 761 F N 1.888 121.794 119.950 -0.074 0.000 2.234 761 F HA 0.160 4.680 4.527 -0.012 0.000 0.299 761 F C 2.271 178.023 175.800 -0.080 0.000 1.087 761 F CA 1.016 58.970 58.000 -0.076 0.000 1.340 761 F CB -0.444 38.646 39.000 0.151 0.000 1.031 761 F HN 0.219 nan 8.300 nan 0.000 0.500 762 K N 0.403 120.891 120.400 0.148 0.000 2.211 762 K HA -0.030 4.286 4.320 -0.006 0.000 0.203 762 K C 1.692 178.288 176.600 -0.008 0.000 1.050 762 K CA 0.974 57.310 56.287 0.082 0.000 0.945 762 K CB -0.160 32.384 32.500 0.073 0.000 0.732 762 K HN 0.153 nan 8.250 nan 0.000 0.451 763 A N 0.786 123.565 122.820 -0.069 0.000 2.291 763 A HA 0.009 4.325 4.320 -0.006 0.000 0.220 763 A C 0.108 177.540 177.584 -0.252 0.000 1.262 763 A CA 0.310 52.274 52.037 -0.121 0.000 0.867 763 A CB -0.353 18.584 19.000 -0.104 0.000 0.888 763 A HN 0.542 nan 8.150 nan 0.000 0.487 764 Q N -2.274 117.302 119.800 -0.372 0.000 2.439 764 Q HA -0.161 4.176 4.340 -0.006 0.000 0.247 764 Q C -0.472 174.682 176.000 -1.409 0.000 0.899 764 Q CA 0.919 56.267 55.803 -0.758 0.000 1.201 764 Q CB -1.967 26.619 28.738 -0.254 0.000 1.608 764 Q HN 0.420 nan 8.270 nan 0.000 0.563 765 V N 1.283 120.552 119.914 -1.075 0.000 2.348 765 V HA 0.214 4.330 4.120 -0.006 0.000 0.270 765 V C 0.281 175.717 176.094 -1.095 0.000 1.037 765 V CA 0.179 61.972 62.300 -0.845 0.000 0.872 765 V CB 0.168 31.759 31.823 -0.388 0.000 1.002 765 V HN 0.233 nan 8.190 nan 0.000 0.464 766 F N 2.395 121.987 119.950 -0.597 0.000 2.772 766 F HA 0.272 4.803 4.527 0.006 0.000 0.302 766 F C 1.183 176.683 175.800 -0.499 0.000 1.136 766 F CA -0.408 56.981 58.000 -1.018 0.000 1.322 766 F CB 0.481 38.980 39.000 -0.835 0.000 0.967 766 F HN 0.502 nan 8.300 nan 0.000 0.513 767 S N -0.862 114.726 115.700 -0.186 0.000 2.549 767 S HA 0.342 4.809 4.470 -0.006 0.000 0.297 767 S C -0.208 174.382 174.600 -0.015 0.000 1.115 767 S CA -1.060 57.074 58.200 -0.109 0.000 1.059 767 S CB 1.365 64.503 63.200 -0.103 0.000 1.046 767 S HN 0.245 nan 8.310 nan 0.000 0.506 768 C N 5.177 124.470 119.300 -0.013 0.000 2.590 768 C HA 0.306 4.763 4.460 -0.006 0.000 0.411 768 C C -0.755 174.243 174.990 0.014 0.000 1.420 768 C CA -1.220 57.823 59.018 0.042 0.000 1.643 768 C CB -0.197 27.606 27.740 0.105 0.000 2.528 768 C HN 0.818 nan 8.230 nan 0.000 0.606 769 P HA -0.012 nan 4.420 nan 0.000 0.226 769 P C 1.063 178.325 177.300 -0.063 0.000 1.153 769 P CA 1.860 64.951 63.100 -0.016 0.000 0.777 769 P CB 0.005 31.706 31.700 0.002 0.000 0.794 770 A N -0.077 122.675 122.820 -0.115 0.000 1.903 770 A HA -0.047 4.269 4.320 -0.006 0.000 0.213 770 A C 2.129 179.557 177.584 -0.259 0.000 1.185 770 A CA 1.591 53.471 52.037 -0.262 0.000 0.628 770 A CB -1.033 17.649 19.000 -0.530 0.000 0.830 770 A HN 0.427 nan 8.150 nan 0.000 0.446 771 C N -4.322 114.882 119.300 -0.160 0.000 3.785 771 C HA 0.529 4.985 4.460 -0.006 0.000 0.312 771 C C 0.951 175.956 174.990 0.024 0.000 1.566 771 C CA -0.119 58.872 59.018 -0.045 0.000 1.837 771 C CB -0.166 27.628 27.740 0.090 0.000 2.826 771 C HN 0.528 nan 8.230 nan 0.000 0.667 772 R N 0.102 120.609 120.500 0.011 0.000 3.863 772 R HA -0.243 4.094 4.340 -0.006 0.000 0.313 772 R C -0.041 176.281 176.300 0.037 0.000 1.202 772 R CA 1.442 57.547 56.100 0.008 0.000 0.852 772 R CB -3.049 27.244 30.300 -0.011 0.000 1.292 772 R HN 0.952 nan 8.270 nan 0.000 0.519 773 H N 1.819 120.887 119.070 -0.003 0.000 2.964 773 H HA 0.168 4.720 4.556 -0.007 0.000 0.328 773 H C -0.201 175.113 175.328 -0.024 0.000 1.030 773 H CA 0.164 56.205 56.048 -0.012 0.000 1.445 773 H CB 0.540 30.292 29.762 -0.017 0.000 1.449 773 H HN 0.038 nan 8.280 nan 0.000 0.581 774 D N 4.518 124.556 120.400 -0.604 0.000 2.344 774 D HA 0.003 4.639 4.640 -0.006 0.000 0.253 774 D C 0.781 176.662 176.300 -0.699 0.000 1.255 774 D CA 0.077 53.792 54.000 -0.475 0.000 0.894 774 D CB 0.207 40.879 40.800 -0.212 0.000 1.067 774 D HN 0.663 nan 8.370 nan 0.000 0.492 775 L N 3.169 124.117 121.223 -0.457 0.000 2.179 775 L HA 0.220 4.557 4.340 -0.006 0.000 0.208 775 L C 1.471 178.289 176.870 -0.088 0.000 1.096 775 L CA 0.601 55.239 54.840 -0.338 0.000 0.779 775 L CB -0.734 41.112 42.059 -0.354 0.000 0.922 775 L HN 0.700 nan 8.230 nan 0.000 0.443 776 G N 0.121 108.867 108.800 -0.090 0.000 2.699 776 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.686 776 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.686 776 G C 0.258 174.974 174.900 -0.307 0.000 1.301 776 G CA 0.031 45.047 45.100 -0.141 0.000 0.816 776 G HN 0.352 nan 8.290 nan 0.000 0.595 777 Q N -0.590 118.767 119.800 -0.738 0.000 2.378 777 Q HA 0.064 4.400 4.340 -0.006 0.000 0.205 777 Q C 1.382 177.176 176.000 -0.343 0.000 0.954 777 Q CA 1.478 56.541 55.803 -1.234 0.000 0.901 777 Q CB 0.041 27.818 28.738 -1.602 0.000 0.981 777 Q HN 0.528 nan 8.270 nan 0.000 0.483 778 N N -0.003 118.616 118.700 -0.135 0.000 2.276 778 N HA 0.074 4.810 4.740 -0.006 0.000 0.212 778 N C -1.272 174.298 175.510 0.100 0.000 1.127 778 N CA -0.341 52.705 53.050 -0.007 0.000 0.834 778 N CB 0.267 38.733 38.487 -0.035 0.000 1.014 778 N HN 0.240 nan 8.380 nan 0.000 0.491 779 Y N 1.539 121.894 120.300 0.092 0.000 2.465 779 Y HA 0.180 4.727 4.550 -0.004 0.000 0.331 779 Y C -0.062 175.877 175.900 0.064 0.000 1.102 779 Y CA -0.317 57.856 58.100 0.122 0.000 1.358 779 Y CB 0.236 38.856 38.460 0.266 0.000 1.213 779 Y HN 0.005 nan 8.280 nan 0.000 0.525 780 I N 8.270 128.561 120.570 -0.465 0.000 2.312 780 I HA 0.178 4.345 4.170 -0.006 0.000 0.291 780 I C -0.396 175.383 176.117 -0.562 0.000 1.031 780 I CA -0.212 60.866 61.300 -0.369 0.000 1.293 780 I CB 0.760 38.615 38.000 -0.241 0.000 1.403 780 I HN 0.534 nan 8.210 nan 0.000 0.484 781 M N 7.762 127.185 119.600 -0.294 0.000 2.105 781 M HA 0.456 4.933 4.480 -0.006 0.000 0.350 781 M C -0.677 175.548 176.300 -0.125 0.000 1.308 781 M CA 0.150 55.342 55.300 -0.180 0.000 1.108 781 M CB 0.732 33.269 32.600 -0.105 0.000 1.622 781 M HN 0.420 nan 8.290 nan 0.000 0.468 782 I N 5.242 125.750 120.570 -0.103 0.000 2.468 782 I HA 0.390 4.556 4.170 -0.006 0.000 0.285 782 I C -2.206 173.890 176.117 -0.036 0.000 1.039 782 I CA -2.021 59.238 61.300 -0.067 0.000 1.074 782 I CB 2.073 40.031 38.000 -0.071 0.000 1.228 782 I HN 0.373 nan 8.210 nan 0.000 0.436 783 P HA -0.010 nan 4.420 nan 0.000 0.267 783 P C -0.626 176.668 177.300 -0.010 0.000 1.200 783 P CA -0.212 62.868 63.100 -0.033 0.000 0.772 783 P CB 0.416 32.073 31.700 -0.072 0.000 0.855 784 N N 2.703 121.410 118.700 0.012 0.000 2.439 784 N HA -0.010 4.727 4.740 -0.006 0.000 0.243 784 N C 0.634 176.159 175.510 0.025 0.000 1.088 784 N CA 0.170 53.242 53.050 0.037 0.000 0.940 784 N CB 0.144 38.678 38.487 0.079 0.000 1.180 784 N HN 0.247 nan 8.380 nan 0.000 0.505 785 E N 3.166 123.375 120.200 0.015 0.000 2.299 785 E HA 0.028 4.375 4.350 -0.006 0.000 0.193 785 E C 1.494 178.107 176.600 0.021 0.000 0.998 785 E CA 0.285 56.691 56.400 0.010 0.000 0.851 785 E CB 0.369 30.069 29.700 0.000 0.000 0.795 785 E HN 0.694 nan 8.360 nan 0.000 0.492 786 I N 0.628 121.213 120.570 0.025 0.000 2.202 786 I HA -0.269 3.898 4.170 -0.006 0.000 0.242 786 I C 2.422 178.569 176.117 0.050 0.000 1.091 786 I CA 0.647 61.954 61.300 0.013 0.000 1.368 786 I CB -0.241 37.758 38.000 -0.001 0.000 1.058 786 I HN 0.091 nan 8.210 nan 0.000 0.410 787 L N 0.695 121.978 121.223 0.099 0.000 2.012 787 L HA -0.262 4.074 4.340 -0.006 0.000 0.210 787 L C 2.541 179.464 176.870 0.089 0.000 1.073 787 L CA 1.929 56.844 54.840 0.125 0.000 0.748 787 L CB -0.788 41.338 42.059 0.110 0.000 0.891 787 L HN 0.200 nan 8.230 nan 0.000 0.431 788 Q N -0.765 119.081 119.800 0.077 0.000 2.045 788 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 788 Q C 2.094 178.181 176.000 0.145 0.000 0.991 788 Q CA 2.920 58.792 55.803 0.115 0.000 0.851 788 Q CB -0.763 28.002 28.738 0.046 0.000 0.911 788 Q HN 0.590 nan 8.270 nan 0.000 0.418 789 T N 0.792 115.397 114.554 0.085 0.000 2.720 789 T HA -0.140 4.206 4.350 -0.006 0.000 0.268 789 T C 1.782 176.509 174.700 0.045 0.000 1.037 789 T CA 1.405 63.540 62.100 0.059 0.000 1.144 789 T CB -0.321 68.557 68.868 0.017 0.000 0.864 789 T HN 0.212 nan 8.240 nan 0.000 0.444 790 L N 0.295 121.548 121.223 0.050 0.000 2.017 790 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 790 L C 2.472 179.445 176.870 0.172 0.000 1.073 790 L CA 1.266 56.135 54.840 0.048 0.000 0.745 790 L CB -0.543 41.617 42.059 0.168 0.000 0.894 790 L HN 0.257 nan 8.230 nan 0.000 0.432 791 L N -0.827 120.550 121.223 0.257 0.000 2.141 791 L HA -0.206 4.130 4.340 -0.006 0.000 0.209 791 L C 2.111 179.217 176.870 0.393 0.000 1.094 791 L CA 0.778 55.813 54.840 0.325 0.000 0.763 791 L CB -0.672 41.510 42.059 0.205 0.000 0.908 791 L HN 0.273 nan 8.230 nan 0.000 0.437 792 D N 0.286 120.912 120.400 0.376 0.000 2.144 792 D HA -0.136 4.500 4.640 -0.006 0.000 0.199 792 D C 2.384 178.782 176.300 0.163 0.000 0.984 792 D CA 1.169 55.365 54.000 0.327 0.000 0.834 792 D CB -0.023 40.901 40.800 0.208 0.000 0.955 792 D HN 0.300 nan 8.370 nan 0.000 0.465 793 L N -0.656 120.578 121.223 0.019 0.000 2.072 793 L HA -0.083 4.253 4.340 -0.006 0.000 0.205 793 L C 2.214 178.964 176.870 -0.201 0.000 1.079 793 L CA 0.623 55.378 54.840 -0.141 0.000 0.752 793 L CB -0.258 41.615 42.059 -0.310 0.000 0.906 793 L HN -0.052 nan 8.230 nan 0.000 0.436 794 F N -0.685 119.180 119.950 -0.142 0.000 2.206 794 F HA -0.059 4.464 4.527 -0.006 0.000 0.298 794 F C 0.722 176.125 175.800 -0.662 0.000 1.090 794 F CA 0.762 58.480 58.000 -0.469 0.000 1.323 794 F CB -0.037 38.473 39.000 -0.817 0.000 1.028 794 F HN -0.117 nan 8.300 nan 0.000 0.492 795 F N 0.359 120.455 119.950 0.243 0.000 2.550 795 F HA 0.400 4.923 4.527 -0.006 0.000 0.348 795 F C -2.638 173.310 175.800 0.247 0.000 1.219 795 F CA -3.337 54.769 58.000 0.176 0.000 1.203 795 F CB -0.259 38.756 39.000 0.024 0.000 1.436 795 F HN -0.309 nan 8.300 nan 0.000 0.541 796 P HA 0.209 nan 4.420 nan 0.000 0.267 796 P C 1.011 178.443 177.300 0.220 0.000 1.205 796 P CA 0.868 64.100 63.100 0.219 0.000 0.765 796 P CB 0.970 32.749 31.700 0.132 0.000 0.828 797 G N 2.762 111.665 108.800 0.172 0.000 2.179 797 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.260 797 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.260 797 G C 0.830 175.774 174.900 0.074 0.000 0.977 797 G CA 0.512 45.668 45.100 0.094 0.000 0.641 797 G HN 0.640 nan 8.290 nan 0.000 0.533 798 Y N 1.685 122.037 120.300 0.087 0.000 2.403 798 Y HA 0.120 4.666 4.550 -0.006 0.000 0.291 798 Y C 2.355 178.244 175.900 -0.019 0.000 1.143 798 Y CA 1.834 59.964 58.100 0.051 0.000 1.257 798 Y CB -0.367 38.149 38.460 0.093 0.000 0.984 798 Y HN 0.657 nan 8.280 nan 0.000 0.550 799 S N -0.708 114.483 115.700 -0.849 0.000 2.556 799 S HA 0.189 4.656 4.470 -0.006 0.000 0.216 799 S C 0.279 174.523 174.600 -0.593 0.000 0.970 799 S CA -0.751 56.855 58.200 -0.991 0.000 0.912 799 S CB -0.406 62.175 63.200 -1.033 0.000 0.790 799 S HN 0.336 nan 8.310 nan 0.000 0.504 800 K N 1.821 122.025 120.400 -0.326 0.000 2.437 800 K HA 0.323 4.639 4.320 -0.006 0.000 0.277 800 K C 1.257 177.727 176.600 -0.216 0.000 1.073 800 K CA 0.797 56.959 56.287 -0.209 0.000 1.105 800 K CB -0.255 32.179 32.500 -0.111 0.000 0.881 800 K HN 0.439 nan 8.250 nan 0.000 0.475 801 G N 2.378 111.055 108.800 -0.205 0.000 2.205 801 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.261 801 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.261 801 G C 0.331 175.103 174.900 -0.214 0.000 0.980 801 G CA -0.193 44.808 45.100 -0.165 0.000 0.632 801 G HN 0.491 nan 8.290 nan 0.000 0.533 802 R N 0.000 120.255 120.500 -0.409 0.000 2.786 802 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 802 R CA 0.000 55.824 56.100 -0.460 0.000 0.921 802 R CB 0.000 29.762 30.300 -0.897 0.000 0.687 802 R HN 0.000 nan 8.270 nan 0.000 0.535