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_A 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 0.000 176.618 176.600 0.030 0.000 1.382 688 E CA 0.000 56.407 56.400 0.012 0.000 0.976 688 E CB 0.000 29.714 29.700 0.023 0.000 0.812 689 A N 1.310 124.144 122.820 0.024 0.000 2.483 689 A HA 0.261 4.550 4.320 -0.052 0.000 0.238 689 A C -0.165 177.443 177.584 0.041 0.000 1.070 689 A CA -0.063 52.001 52.037 0.045 0.000 0.770 689 A CB -0.241 18.772 19.000 0.021 0.000 1.008 689 A HN 0.280 nan 8.150 nan 0.000 0.497 690 F N 1.448 121.362 119.950 -0.060 0.000 2.608 690 F HA 0.111 4.612 4.527 -0.042 0.000 0.380 690 F C 0.617 176.346 175.800 -0.117 0.000 1.083 690 F CA 0.786 58.738 58.000 -0.081 0.000 1.266 690 F CB 0.579 39.487 39.000 -0.153 0.000 1.076 690 F HN 0.513 nan 8.300 nan 0.000 0.574 691 Q N 7.688 127.153 119.800 -0.560 0.000 2.340 691 Q HA 0.319 4.627 4.340 -0.052 0.000 0.259 691 Q C -0.513 175.326 176.000 -0.268 0.000 0.964 691 Q CA -0.532 55.089 55.803 -0.303 0.000 0.900 691 Q CB 1.770 30.356 28.738 -0.254 0.000 1.228 691 Q HN 0.696 nan 8.270 nan 0.000 0.449 692 L N 2.381 123.603 121.223 -0.001 0.000 2.426 692 L HA 0.171 4.480 4.340 -0.052 0.000 0.271 692 L C 1.204 178.069 176.870 -0.008 0.000 1.169 692 L CA -0.139 54.767 54.840 0.110 0.000 0.836 692 L CB 0.444 42.578 42.059 0.125 0.000 1.112 692 L HN 0.612 nan 8.230 nan 0.000 0.465 693 T N -0.464 114.073 114.554 -0.029 0.000 2.828 693 T HA 0.214 4.532 4.350 -0.052 0.000 0.290 693 T C -1.863 172.809 174.700 -0.048 0.000 1.019 693 T CA -1.617 60.446 62.100 -0.062 0.000 1.031 693 T CB 1.187 70.002 68.868 -0.087 0.000 1.001 693 T HN 0.352 nan 8.240 nan 0.000 0.531 694 P HA -0.082 nan 4.420 nan 0.000 0.215 694 P C 1.773 179.069 177.300 -0.006 0.000 1.153 694 P CA 1.140 64.224 63.100 -0.026 0.000 0.853 694 P CB 0.007 31.687 31.700 -0.033 0.000 0.788 695 Q N -0.490 119.297 119.800 -0.022 0.000 2.096 695 Q HA -0.234 4.074 4.340 -0.052 0.000 0.204 695 Q C 2.333 178.307 176.000 -0.043 0.000 0.982 695 Q CA 1.552 57.356 55.803 0.001 0.000 0.850 695 Q CB -0.447 28.269 28.738 -0.037 0.000 0.901 695 Q HN 0.438 nan 8.270 nan 0.000 0.422 696 Q N 0.070 119.797 119.800 -0.122 0.000 2.083 696 Q HA -0.169 4.140 4.340 -0.052 0.000 0.198 696 Q C 2.063 177.980 176.000 -0.139 0.000 0.969 696 Q CA 1.035 56.721 55.803 -0.195 0.000 0.838 696 Q CB 0.041 28.608 28.738 -0.285 0.000 0.900 696 Q HN 0.402 nan 8.270 nan 0.000 0.436 697 Q N -0.409 119.352 119.800 -0.066 0.000 2.084 697 Q HA -0.241 4.068 4.340 -0.052 0.000 0.202 697 Q C 1.995 177.969 176.000 -0.044 0.000 0.978 697 Q CA 1.664 57.437 55.803 -0.051 0.000 0.844 697 Q CB -0.186 28.544 28.738 -0.013 0.000 0.898 697 Q HN 0.478 nan 8.270 nan 0.000 0.426 698 H N 0.572 119.586 119.070 -0.093 0.000 2.321 698 H HA -0.089 4.431 4.556 -0.060 0.000 0.300 698 H C 1.742 177.012 175.328 -0.095 0.000 1.087 698 H CA 1.659 57.660 56.048 -0.079 0.000 1.319 698 H CB -0.273 29.452 29.762 -0.063 0.000 1.379 698 H HN 0.129 nan 8.280 nan 0.000 0.501 699 L N -0.404 120.559 121.223 -0.434 0.000 2.056 699 L HA -0.095 4.214 4.340 -0.052 0.000 0.207 699 L C 2.651 179.293 176.870 -0.379 0.000 1.078 699 L CA 1.179 55.744 54.840 -0.458 0.000 0.749 699 L CB -0.373 41.516 42.059 -0.283 0.000 0.901 699 L HN 0.306 nan 8.230 nan 0.000 0.433 700 I N -0.205 120.096 120.570 -0.449 0.000 2.151 700 I HA -0.367 3.772 4.170 -0.052 0.000 0.243 700 I C 2.850 178.758 176.117 -0.350 0.000 1.080 700 I CA 1.445 62.346 61.300 -0.665 0.000 1.339 700 I CB -0.307 37.244 38.000 -0.748 0.000 1.039 700 I HN 0.237 nan 8.210 nan 0.000 0.409 701 R N 0.887 121.256 120.500 -0.219 0.000 2.091 701 R HA -0.190 4.118 4.340 -0.052 0.000 0.238 701 R C 2.018 178.266 176.300 -0.087 0.000 1.136 701 R CA 1.535 57.572 56.100 -0.106 0.000 0.959 701 R CB -0.075 30.194 30.300 -0.051 0.000 0.856 701 R HN 0.289 nan 8.270 nan 0.000 0.437 702 E N 0.428 120.535 120.200 -0.155 0.000 2.358 702 E HA -0.113 4.206 4.350 -0.052 0.000 0.195 702 E C -0.048 176.525 176.600 -0.045 0.000 1.010 702 E CA 0.520 56.853 56.400 -0.111 0.000 0.856 702 E CB -0.120 29.456 29.700 -0.206 0.000 0.795 702 E HN 0.301 nan 8.360 nan 0.000 0.504 703 D N 0.732 121.111 120.400 -0.034 0.000 2.713 703 D HA -0.002 4.607 4.640 -0.052 0.000 0.229 703 D C 0.958 177.364 176.300 0.177 0.000 1.136 703 D CA -0.217 53.841 54.000 0.097 0.000 1.010 703 D CB -0.565 40.347 40.800 0.188 0.000 1.084 703 D HN 0.075 nan 8.370 nan 0.000 0.495 704 C N 0.477 119.853 119.300 0.127 0.000 2.481 704 C HA 0.046 4.475 4.460 -0.052 0.000 0.275 704 C C 2.129 177.227 174.990 0.180 0.000 1.419 704 C CA -0.224 58.876 59.018 0.137 0.000 1.773 704 C CB -0.766 27.029 27.740 0.091 0.000 1.862 704 C HN 0.446 nan 8.230 nan 0.000 0.530 705 Q N 1.563 121.480 119.800 0.195 0.000 2.291 705 Q HA -0.107 4.202 4.340 -0.052 0.000 0.206 705 Q C 1.041 177.224 176.000 0.305 0.000 0.976 705 Q CA 1.426 57.376 55.803 0.244 0.000 0.875 705 Q CB -0.348 28.502 28.738 0.187 0.000 0.927 705 Q HN 0.816 nan 8.270 nan 0.000 0.450 706 N N -0.134 118.747 118.700 0.302 0.000 2.238 706 N HA 0.013 4.722 4.740 -0.052 0.000 0.222 706 N C 1.030 176.716 175.510 0.294 0.000 1.133 706 N CA -0.212 53.017 53.050 0.298 0.000 0.854 706 N CB 0.368 39.085 38.487 0.383 0.000 1.041 706 N HN 0.184 nan 8.380 nan 0.000 0.510 707 Q N 1.233 121.170 119.800 0.228 0.000 2.062 707 Q HA -0.234 4.075 4.340 -0.052 0.000 0.209 707 Q C 1.399 177.464 176.000 0.108 0.000 0.996 707 Q CA 1.500 57.411 55.803 0.180 0.000 0.859 707 Q CB 0.250 29.044 28.738 0.093 0.000 0.920 707 Q HN 0.176 nan 8.270 nan 0.000 0.415 708 K N 0.215 120.598 120.400 -0.029 0.000 2.026 708 K HA -0.156 4.132 4.320 -0.052 0.000 0.208 708 K C 2.135 178.699 176.600 -0.060 0.000 1.048 708 K CA 0.713 56.945 56.287 -0.091 0.000 0.929 708 K CB -0.670 31.685 32.500 -0.241 0.000 0.713 708 K HN 0.223 nan 8.250 nan 0.000 0.439 709 L N 0.139 121.308 121.223 -0.090 0.000 2.012 709 L HA -0.151 4.157 4.340 -0.052 0.000 0.210 709 L C 2.075 178.890 176.870 -0.091 0.000 1.073 709 L CA 1.746 56.488 54.840 -0.164 0.000 0.748 709 L CB -0.785 41.095 42.059 -0.297 0.000 0.891 709 L HN 0.229 nan 8.230 nan 0.000 0.431 710 W N -0.104 121.241 121.300 0.075 0.000 2.363 710 W HA -0.230 4.402 4.660 -0.047 0.000 0.296 710 W C 2.497 179.055 176.519 0.065 0.000 1.212 710 W CA 1.234 58.653 57.345 0.123 0.000 1.260 710 W CB -0.360 29.192 29.460 0.152 0.000 1.131 710 W HN 0.283 nan 8.180 nan 0.000 0.530 711 D N 0.060 120.600 120.400 0.235 0.000 2.144 711 D HA -0.198 4.411 4.640 -0.052 0.000 0.199 711 D C 1.976 178.306 176.300 0.051 0.000 0.984 711 D CA 1.484 55.557 54.000 0.121 0.000 0.834 711 D CB 0.004 40.842 40.800 0.062 0.000 0.955 711 D HN -0.021 nan 8.370 nan 0.000 0.465 712 E N 0.044 120.245 120.200 0.001 0.000 2.077 712 E HA -0.110 4.209 4.350 -0.052 0.000 0.193 712 E C 2.491 179.034 176.600 -0.094 0.000 0.989 712 E CA 0.473 56.831 56.400 -0.069 0.000 0.800 712 E CB -0.568 29.078 29.700 -0.090 0.000 0.746 712 E HN 0.248 nan 8.360 nan 0.000 0.452 713 V N 1.797 121.712 119.914 0.002 0.000 2.332 713 V HA -0.233 3.855 4.120 -0.052 0.000 0.248 713 V C 2.438 178.685 176.094 0.256 0.000 1.055 713 V CA 1.459 63.822 62.300 0.105 0.000 1.038 713 V CB -0.509 31.384 31.823 0.116 0.000 0.651 713 V HN 0.217 nan 8.190 nan 0.000 0.450 714 L N -0.328 121.052 121.223 0.261 0.000 2.551 714 L HA -0.057 4.252 4.340 -0.052 0.000 0.228 714 L C 2.422 179.330 176.870 0.064 0.000 1.153 714 L CA 0.569 55.543 54.840 0.224 0.000 0.851 714 L CB -0.582 41.587 42.059 0.184 0.000 0.959 714 L HN 0.274 nan 8.230 nan 0.000 0.451 715 S N -0.712 114.949 115.700 -0.065 0.000 2.400 715 S HA -0.206 4.232 4.470 -0.052 0.000 0.232 715 S C 1.479 176.013 174.600 -0.110 0.000 1.025 715 S CA 1.333 59.432 58.200 -0.169 0.000 0.993 715 S CB -0.378 62.614 63.200 -0.347 0.000 0.808 715 S HN 0.619 nan 8.310 nan 0.000 0.478 716 H N 0.134 119.312 119.070 0.181 0.000 2.539 716 H HA 0.305 4.828 4.556 -0.054 0.000 0.267 716 H C 1.562 177.052 175.328 0.270 0.000 0.982 716 H CA -0.157 56.027 56.048 0.228 0.000 1.146 716 H CB -0.075 29.823 29.762 0.226 0.000 1.382 716 H HN 0.222 nan 8.280 nan 0.000 0.577 717 L N 0.708 122.011 121.223 0.134 0.000 2.129 717 L HA -0.218 4.091 4.340 -0.052 0.000 0.212 717 L C 2.511 179.411 176.870 0.051 0.000 1.087 717 L CA 1.128 55.882 54.840 -0.144 0.000 0.757 717 L CB -0.446 41.486 42.059 -0.211 0.000 0.896 717 L HN 0.376 nan 8.230 nan 0.000 0.434 718 V N -2.493 117.474 119.914 0.089 0.000 2.332 718 V HA -0.279 3.809 4.120 -0.052 0.000 0.248 718 V C 1.777 177.947 176.094 0.126 0.000 1.055 718 V CA 1.815 64.171 62.300 0.093 0.000 1.038 718 V CB -0.861 31.009 31.823 0.080 0.000 0.651 718 V HN 0.468 nan 8.190 nan 0.000 0.450 719 E N 1.175 121.480 120.200 0.174 0.000 2.533 719 E HA 0.226 4.544 4.350 -0.052 0.000 0.203 719 E C 1.623 178.331 176.600 0.179 0.000 1.101 719 E CA 0.473 56.971 56.400 0.163 0.000 0.894 719 E CB -0.668 29.127 29.700 0.158 0.000 0.843 719 E HN 0.876 nan 8.360 nan 0.000 0.552 720 G N 1.633 110.557 108.800 0.207 0.000 2.622 720 G HA2 -0.340 3.589 3.960 -0.052 0.000 0.307 720 G HA3 -0.340 3.589 3.960 -0.052 0.000 0.307 720 G C -1.298 173.806 174.900 0.340 0.000 1.226 720 G CA 0.318 45.559 45.100 0.234 0.000 0.997 720 G HN 0.253 nan 8.290 nan 0.000 0.551 721 P HA -0.056 nan 4.420 nan 0.000 0.220 721 P C 1.285 178.712 177.300 0.212 0.000 1.148 721 P CA 1.753 65.017 63.100 0.273 0.000 0.803 721 P CB -0.219 31.583 31.700 0.170 0.000 0.782 722 N N -0.847 117.949 118.700 0.160 0.000 2.520 722 N HA -0.135 4.573 4.740 -0.052 0.000 0.185 722 N C 1.404 176.952 175.510 0.064 0.000 1.068 722 N CA 0.210 53.313 53.050 0.088 0.000 0.911 722 N CB -0.878 37.646 38.487 0.062 0.000 0.961 722 N HN -0.044 nan 8.380 nan 0.000 0.446 723 F N 0.877 120.811 119.950 -0.027 0.000 2.095 723 F HA -0.125 4.367 4.527 -0.059 0.000 0.298 723 F C 1.642 177.308 175.800 -0.224 0.000 1.104 723 F CA 1.308 59.228 58.000 -0.133 0.000 1.232 723 F CB -0.360 38.507 39.000 -0.222 0.000 0.987 723 F HN 0.040 nan 8.300 nan 0.000 0.475 724 L N 0.413 121.422 121.223 -0.356 0.000 2.081 724 L HA -0.300 4.008 4.340 -0.052 0.000 0.212 724 L C 2.608 179.384 176.870 -0.157 0.000 1.080 724 L CA 2.127 56.761 54.840 -0.342 0.000 0.754 724 L CB -0.842 41.170 42.059 -0.079 0.000 0.893 724 L HN 0.223 nan 8.230 nan 0.000 0.433 725 K N 0.140 120.471 120.400 -0.114 0.000 2.026 725 K HA -0.172 4.117 4.320 -0.052 0.000 0.208 725 K C 2.211 178.702 176.600 -0.181 0.000 1.048 725 K CA 1.160 57.388 56.287 -0.098 0.000 0.929 725 K CB 0.130 32.591 32.500 -0.066 0.000 0.713 725 K HN 0.071 nan 8.250 nan 0.000 0.439 726 K N 0.693 120.936 120.400 -0.261 0.000 2.103 726 K HA -0.118 4.170 4.320 -0.052 0.000 0.204 726 K C 2.148 178.558 176.600 -0.317 0.000 1.052 726 K CA 0.730 56.836 56.287 -0.302 0.000 0.945 726 K CB -0.325 31.933 32.500 -0.403 0.000 0.722 726 K HN 0.178 nan 8.250 nan 0.000 0.443 727 L N 2.050 122.966 121.223 -0.512 0.000 1.989 727 L HA -0.181 4.128 4.340 -0.052 0.000 0.211 727 L C 2.357 179.140 176.870 -0.144 0.000 1.071 727 L CA 1.893 56.458 54.840 -0.459 0.000 0.749 727 L CB -0.478 41.069 42.059 -0.854 0.000 0.890 727 L HN 0.222 nan 8.230 nan 0.000 0.431 728 E N -0.997 119.146 120.200 -0.095 0.000 2.085 728 E HA -0.308 4.011 4.350 -0.052 0.000 0.194 728 E C 2.137 178.636 176.600 -0.168 0.000 0.994 728 E CA 1.671 57.958 56.400 -0.189 0.000 0.801 728 E CB -0.121 29.412 29.700 -0.279 0.000 0.743 728 E HN 0.691 nan 8.360 nan 0.000 0.453 729 Q N -0.266 119.434 119.800 -0.167 0.000 2.170 729 Q HA -0.089 4.220 4.340 -0.052 0.000 0.203 729 Q C 2.228 178.112 176.000 -0.193 0.000 0.976 729 Q CA 1.509 57.216 55.803 -0.161 0.000 0.858 729 Q CB 0.128 28.773 28.738 -0.157 0.000 0.907 729 Q HN 0.137 nan 8.270 nan 0.000 0.433 730 S N -0.150 115.399 115.700 -0.252 0.000 2.453 730 S HA -0.024 4.415 4.470 -0.052 0.000 0.231 730 S C 0.474 174.668 174.600 -0.676 0.000 1.005 730 S CA 0.759 58.686 58.200 -0.455 0.000 0.949 730 S CB 0.098 62.969 63.200 -0.549 0.000 0.774 730 S HN 0.263 nan 8.310 nan 0.000 0.510 731 F N 0.905 120.729 119.950 -0.210 0.000 2.850 731 F HA 0.410 4.907 4.527 -0.049 0.000 0.329 731 F C 0.013 175.731 175.800 -0.138 0.000 1.182 731 F CA -0.476 57.419 58.000 -0.174 0.000 1.270 731 F CB 0.133 39.019 39.000 -0.190 0.000 0.979 731 F HN 0.016 nan 8.300 nan 0.000 0.506 732 M N 0.439 120.019 119.600 -0.034 0.000 2.185 732 M HA 0.105 4.553 4.480 -0.052 0.000 0.357 732 M C 0.239 176.535 176.300 -0.007 0.000 1.260 732 M CA -0.342 54.938 55.300 -0.033 0.000 1.124 732 M CB 0.600 33.159 32.600 -0.068 0.000 1.600 732 M HN 0.154 nan 8.290 nan 0.000 0.467 733 C N 5.443 124.756 119.300 0.022 0.000 2.651 733 C HA 0.163 4.592 4.460 -0.052 0.000 0.410 733 C C 2.176 177.166 174.990 -0.001 0.000 1.372 733 C CA -0.389 58.645 59.018 0.028 0.000 1.707 733 C CB -0.860 26.912 27.740 0.053 0.000 2.501 733 C HN 0.846 nan 8.230 nan 0.000 0.598 734 V N 4.720 124.624 119.914 -0.016 0.000 2.568 734 V HA -0.147 3.942 4.120 -0.052 0.000 0.253 734 V C 2.024 178.107 176.094 -0.019 0.000 1.072 734 V CA 2.212 64.493 62.300 -0.033 0.000 1.084 734 V CB -1.696 30.091 31.823 -0.060 0.000 0.676 734 V HN 0.988 nan 8.190 nan 0.000 0.469 735 C N 1.126 120.426 119.300 -0.001 0.000 2.543 735 C HA -0.043 4.385 4.460 -0.052 0.000 0.281 735 C C 2.947 177.942 174.990 0.009 0.000 1.276 735 C CA 0.907 59.929 59.018 0.006 0.000 1.700 735 C CB -1.137 26.615 27.740 0.021 0.000 2.093 735 C HN 0.872 nan 8.230 nan 0.000 0.488 736 C N -0.791 118.519 119.300 0.018 0.000 2.799 736 C HA 0.312 4.741 4.460 -0.052 0.000 0.267 736 C C 1.164 176.159 174.990 0.009 0.000 1.257 736 C CA -0.064 58.965 59.018 0.019 0.000 1.702 736 C CB -1.611 26.150 27.740 0.036 0.000 1.934 736 C HN 0.734 nan 8.230 nan 0.000 0.594 737 Q N 0.712 120.512 119.800 0.001 0.000 2.489 737 Q HA -0.185 4.124 4.340 -0.052 0.000 0.259 737 Q C -0.511 175.480 176.000 -0.016 0.000 0.934 737 Q CA 1.406 57.201 55.803 -0.014 0.000 1.131 737 Q CB -1.385 27.342 28.738 -0.019 0.000 1.472 737 Q HN 0.857 nan 8.270 nan 0.000 0.560 738 E N -0.018 120.183 120.200 0.001 0.000 2.339 738 E HA 0.485 4.803 4.350 -0.052 0.000 0.262 738 E C -0.576 176.024 176.600 0.001 0.000 0.934 738 E CA -1.224 55.176 56.400 0.001 0.000 0.802 738 E CB 1.215 30.936 29.700 0.035 0.000 1.275 738 E HN 0.041 nan 8.360 nan 0.000 0.427 739 L N 2.012 123.210 121.223 -0.043 0.000 2.578 739 L HA -0.023 4.286 4.340 -0.052 0.000 0.279 739 L C -0.194 176.734 176.870 0.097 0.000 1.227 739 L CA 0.555 55.340 54.840 -0.090 0.000 0.900 739 L CB 0.531 42.355 42.059 -0.391 0.000 1.144 739 L HN 0.361 nan 8.230 nan 0.000 0.496 740 V N 7.335 127.311 119.914 0.104 0.000 2.694 740 V HA -0.032 4.057 4.120 -0.052 0.000 0.306 740 V C -0.656 175.639 176.094 0.335 0.000 1.054 740 V CA 0.278 62.686 62.300 0.181 0.000 1.161 740 V CB 0.301 32.217 31.823 0.155 0.000 0.916 740 V HN 0.756 nan 8.190 nan 0.000 0.490 741 Y N 5.491 125.896 120.300 0.175 0.000 2.425 741 Y HA 0.482 4.999 4.550 -0.055 0.000 0.344 741 Y C 0.121 176.077 175.900 0.095 0.000 0.969 741 Y CA -1.261 56.938 58.100 0.165 0.000 1.052 741 Y CB 1.332 39.837 38.460 0.074 0.000 1.215 741 Y HN 0.817 nan 8.280 nan 0.000 0.451 742 Q N 4.161 123.551 119.800 -0.684 0.000 2.439 742 Q HA -0.139 4.170 4.340 -0.052 0.000 0.325 742 Q C -2.546 173.358 176.000 -0.161 0.000 1.372 742 Q CA 0.494 56.014 55.803 -0.470 0.000 0.909 742 Q CB -0.919 27.446 28.738 -0.621 0.000 1.167 742 Q HN 0.473 nan 8.270 nan 0.000 0.418 743 P HA 0.012 nan 4.420 nan 0.000 0.265 743 P C -0.443 176.874 177.300 0.028 0.000 1.193 743 P CA 0.139 63.258 63.100 0.033 0.000 0.765 743 P CB 0.929 32.678 31.700 0.082 0.000 0.823 744 V N 4.400 124.342 119.914 0.047 0.000 2.407 744 V HA 0.170 4.259 4.120 -0.052 0.000 0.278 744 V C 0.762 176.919 176.094 0.104 0.000 1.037 744 V CA 0.035 62.375 62.300 0.065 0.000 0.900 744 V CB 1.083 32.950 31.823 0.073 0.000 0.983 744 V HN 0.510 nan 8.190 nan 0.000 0.459 745 T N 4.131 118.750 114.554 0.109 0.000 2.727 745 T HA 0.316 4.634 4.350 -0.052 0.000 0.298 745 T C 0.530 175.294 174.700 0.107 0.000 0.942 745 T CA -0.334 61.839 62.100 0.123 0.000 0.997 745 T CB 0.531 69.481 68.868 0.136 0.000 0.917 745 T HN 0.935 nan 8.240 nan 0.000 0.487 746 T N 0.413 115.022 114.554 0.093 0.000 2.828 746 T HA 0.163 4.481 4.350 -0.052 0.000 0.290 746 T C 1.562 176.210 174.700 -0.086 0.000 1.019 746 T CA -0.758 61.390 62.100 0.080 0.000 1.031 746 T CB 0.816 69.707 68.868 0.037 0.000 1.001 746 T HN 0.704 nan 8.240 nan 0.000 0.531 747 E N -0.566 119.591 120.200 -0.071 0.000 2.204 747 E HA -0.147 4.172 4.350 -0.052 0.000 0.195 747 E C 1.688 177.828 176.600 -0.767 0.000 0.990 747 E CA 1.227 57.432 56.400 -0.325 0.000 0.821 747 E CB -0.740 28.903 29.700 -0.095 0.000 0.750 747 E HN 0.788 nan 8.360 nan 0.000 0.477 748 C N -0.834 118.135 119.300 -0.551 0.000 2.524 748 C HA 0.381 4.810 4.460 -0.052 0.000 0.301 748 C C 0.173 174.868 174.990 -0.491 0.000 1.296 748 C CA -0.913 57.776 59.018 -0.549 0.000 1.683 748 C CB -1.981 25.567 27.740 -0.319 0.000 1.764 748 C HN 0.415 nan 8.230 nan 0.000 0.597 749 F N -1.494 118.291 119.950 -0.276 0.000 2.926 749 F HA -0.138 4.357 4.527 -0.053 0.000 0.288 749 F C 0.301 175.873 175.800 -0.380 0.000 0.756 749 F CA 0.982 58.803 58.000 -0.298 0.000 1.292 749 F CB -2.874 35.947 39.000 -0.299 0.000 1.482 749 F HN 0.572 nan 8.300 nan 0.000 0.400 750 H N -0.146 118.976 119.070 0.085 0.000 2.469 750 H HA 0.494 5.019 4.556 -0.053 0.000 0.342 750 H C 0.295 175.661 175.328 0.063 0.000 1.115 750 H CA -0.964 55.115 56.048 0.052 0.000 1.204 750 H CB 0.874 30.652 29.762 0.026 0.000 1.492 750 H HN 0.039 nan 8.280 nan 0.000 0.499 751 N N 2.550 121.367 118.700 0.195 0.000 2.419 751 N HA 0.300 5.009 4.740 -0.052 0.000 0.277 751 N C -1.137 174.455 175.510 0.136 0.000 1.006 751 N CA -0.269 52.886 53.050 0.176 0.000 0.923 751 N CB 2.399 41.042 38.487 0.260 0.000 1.140 751 N HN 0.156 nan 8.380 nan 0.000 0.488 752 V N 1.459 121.441 119.914 0.113 0.000 2.888 752 V HA 0.240 4.329 4.120 -0.052 0.000 0.309 752 V C 0.209 176.345 176.094 0.070 0.000 1.114 752 V CA -0.984 61.366 62.300 0.083 0.000 0.940 752 V CB 2.069 33.935 31.823 0.072 0.000 1.021 752 V HN 0.712 nan 8.190 nan 0.000 0.426 753 C N 3.028 122.368 119.300 0.067 0.000 2.563 753 C HA 0.040 4.468 4.460 -0.052 0.000 0.411 753 C C 2.236 177.238 174.990 0.021 0.000 1.386 753 C CA 0.083 59.131 59.018 0.051 0.000 1.703 753 C CB -0.588 27.202 27.740 0.083 0.000 2.596 753 C HN 1.124 nan 8.230 nan 0.000 0.605 754 K N 1.417 121.806 120.400 -0.018 0.000 2.063 754 K HA -0.189 4.100 4.320 -0.052 0.000 0.208 754 K C 1.293 177.883 176.600 -0.016 0.000 1.048 754 K CA 2.173 58.441 56.287 -0.031 0.000 0.928 754 K CB -0.093 32.370 32.500 -0.062 0.000 0.713 754 K HN 0.712 nan 8.250 nan 0.000 0.442 755 D N 0.148 120.552 120.400 0.006 0.000 2.123 755 D HA -0.157 4.452 4.640 -0.052 0.000 0.196 755 D C 1.902 178.223 176.300 0.036 0.000 0.992 755 D CA 1.248 55.266 54.000 0.029 0.000 0.833 755 D CB -0.373 40.462 40.800 0.059 0.000 0.954 755 D HN 0.320 nan 8.370 nan 0.000 0.455 756 C N -0.085 119.240 119.300 0.042 0.000 2.466 756 C HA 0.022 4.451 4.460 -0.052 0.000 0.278 756 C C 2.603 177.625 174.990 0.053 0.000 1.288 756 C CA -0.204 58.842 59.018 0.047 0.000 1.722 756 C CB -0.885 26.883 27.740 0.048 0.000 2.017 756 C HN 0.298 nan 8.230 nan 0.000 0.488 757 L N 1.004 122.249 121.223 0.038 0.000 2.093 757 L HA -0.155 4.154 4.340 -0.052 0.000 0.208 757 L C 2.565 179.453 176.870 0.029 0.000 1.085 757 L CA 1.771 56.635 54.840 0.039 0.000 0.755 757 L CB -0.797 41.245 42.059 -0.029 0.000 0.904 757 L HN 0.397 nan 8.230 nan 0.000 0.435 758 Q N -1.038 118.756 119.800 -0.011 0.000 2.084 758 Q HA -0.218 4.091 4.340 -0.052 0.000 0.202 758 Q C 2.331 178.396 176.000 0.108 0.000 0.978 758 Q CA 1.601 57.417 55.803 0.022 0.000 0.844 758 Q CB -0.196 28.545 28.738 0.005 0.000 0.898 758 Q HN 0.478 nan 8.270 nan 0.000 0.426 759 R N -0.069 120.481 120.500 0.084 0.000 2.091 759 R HA -0.145 4.164 4.340 -0.052 0.000 0.238 759 R C 2.582 178.940 176.300 0.097 0.000 1.136 759 R CA 1.485 57.632 56.100 0.078 0.000 0.959 759 R CB -0.401 29.930 30.300 0.052 0.000 0.856 759 R HN 0.117 nan 8.270 nan 0.000 0.437 760 S N -0.067 115.713 115.700 0.133 0.000 2.356 760 S HA -0.130 4.309 4.470 -0.052 0.000 0.223 760 S C 1.686 176.372 174.600 0.143 0.000 1.032 760 S CA 1.143 59.420 58.200 0.128 0.000 1.005 760 S CB -0.187 63.117 63.200 0.172 0.000 0.867 760 S HN 0.193 nan 8.310 nan 0.000 0.449 761 F N 1.984 121.943 119.950 0.014 0.000 2.134 761 F HA 0.047 4.543 4.527 -0.051 0.000 0.299 761 F C 2.339 178.175 175.800 0.059 0.000 1.097 761 F CA 1.336 59.393 58.000 0.094 0.000 1.264 761 F CB -0.582 38.578 39.000 0.266 0.000 1.001 761 F HN 0.221 nan 8.300 nan 0.000 0.479 762 K N 0.316 120.853 120.400 0.229 0.000 2.147 762 K HA -0.100 4.189 4.320 -0.052 0.000 0.205 762 K C 1.740 178.359 176.600 0.033 0.000 1.049 762 K CA 1.154 57.518 56.287 0.129 0.000 0.936 762 K CB -0.240 32.320 32.500 0.100 0.000 0.722 762 K HN 0.181 nan 8.250 nan 0.000 0.446 763 A N 0.806 123.614 122.820 -0.019 0.000 2.291 763 A HA -0.003 4.286 4.320 -0.052 0.000 0.220 763 A C -0.037 177.420 177.584 -0.212 0.000 1.262 763 A CA 0.380 52.366 52.037 -0.085 0.000 0.867 763 A CB -0.352 18.605 19.000 -0.071 0.000 0.888 763 A HN 0.542 nan 8.150 nan 0.000 0.487 764 Q N -2.103 117.502 119.800 -0.325 0.000 2.494 764 Q HA -0.147 4.162 4.340 -0.052 0.000 0.266 764 Q C -0.584 174.746 176.000 -1.117 0.000 1.053 764 Q CA 0.779 56.163 55.803 -0.698 0.000 1.029 764 Q CB -2.189 26.363 28.738 -0.309 0.000 1.423 764 Q HN 0.377 nan 8.270 nan 0.000 0.516 765 V N 0.972 120.314 119.914 -0.954 0.000 2.347 765 V HA 0.323 4.412 4.120 -0.052 0.000 0.280 765 V C 0.140 175.655 176.094 -0.965 0.000 1.021 765 V CA -0.043 61.805 62.300 -0.753 0.000 0.847 765 V CB 0.559 32.184 31.823 -0.329 0.000 0.990 765 V HN 0.294 nan 8.190 nan 0.000 0.444 766 F N 2.216 121.849 119.950 -0.528 0.000 2.855 766 F HA 0.391 4.886 4.527 -0.053 0.000 0.317 766 F C 0.985 176.537 175.800 -0.412 0.000 1.169 766 F CA -0.122 57.352 58.000 -0.878 0.000 1.299 766 F CB 0.915 39.495 39.000 -0.701 0.000 0.962 766 F HN 0.454 nan 8.300 nan 0.000 0.506 767 S N 0.096 115.716 115.700 -0.134 0.000 2.578 767 S HA 0.359 4.797 4.470 -0.052 0.000 0.301 767 S C -0.600 174.012 174.600 0.021 0.000 1.091 767 S CA -0.730 57.431 58.200 -0.064 0.000 1.032 767 S CB 1.300 64.450 63.200 -0.083 0.000 1.064 767 S HN 0.327 nan 8.310 nan 0.000 0.508 768 C N 5.650 124.972 119.300 0.036 0.000 2.627 768 C HA 0.417 4.846 4.460 -0.052 0.000 0.404 768 C C -1.374 173.635 174.990 0.030 0.000 1.340 768 C CA -1.675 57.384 59.018 0.068 0.000 1.758 768 C CB -0.186 27.632 27.740 0.131 0.000 2.501 768 C HN 0.675 nan 8.230 nan 0.000 0.588 769 P HA -0.051 nan 4.420 nan 0.000 0.222 769 P C 1.236 178.498 177.300 -0.062 0.000 1.147 769 P CA 1.904 64.997 63.100 -0.011 0.000 0.790 769 P CB 0.099 31.803 31.700 0.006 0.000 0.780 770 A N -0.914 121.838 122.820 -0.114 0.000 1.935 770 A HA -0.085 4.203 4.320 -0.052 0.000 0.214 770 A C 2.109 179.524 177.584 -0.282 0.000 1.178 770 A CA 1.615 53.487 52.037 -0.276 0.000 0.640 770 A CB -1.173 17.498 19.000 -0.549 0.000 0.825 770 A HN 0.426 nan 8.150 nan 0.000 0.447 771 C N -5.085 114.119 119.300 -0.160 0.000 3.882 771 C HA 0.540 4.968 4.460 -0.052 0.000 0.340 771 C C 1.050 176.065 174.990 0.041 0.000 1.563 771 C CA 0.121 59.118 59.018 -0.035 0.000 1.870 771 C CB 0.147 27.969 27.740 0.136 0.000 2.795 771 C HN 0.503 nan 8.230 nan 0.000 0.692 772 R N 0.026 120.546 120.500 0.033 0.000 3.989 772 R HA -0.216 4.093 4.340 -0.052 0.000 0.377 772 R C -0.057 176.276 176.300 0.056 0.000 1.158 772 R CA 1.413 57.528 56.100 0.025 0.000 1.035 772 R CB -3.183 27.116 30.300 -0.002 0.000 1.557 772 R HN 0.937 nan 8.270 nan 0.000 0.551 773 H N 1.822 120.900 119.070 0.014 0.000 3.034 773 H HA 0.134 4.659 4.556 -0.052 0.000 0.324 773 H C -0.061 175.257 175.328 -0.016 0.000 1.015 773 H CA 0.564 56.616 56.048 0.007 0.000 1.429 773 H CB 0.438 30.210 29.762 0.017 0.000 1.429 773 H HN 0.043 nan 8.280 nan 0.000 0.585 774 D N 4.210 124.254 120.400 -0.593 0.000 2.358 774 D HA 0.005 4.613 4.640 -0.052 0.000 0.258 774 D C 0.591 176.592 176.300 -0.499 0.000 1.223 774 D CA 0.119 53.867 54.000 -0.420 0.000 0.886 774 D CB 0.460 41.095 40.800 -0.276 0.000 1.120 774 D HN 0.629 nan 8.370 nan 0.000 0.482 775 L N 3.081 124.164 121.223 -0.234 0.000 2.408 775 L HA 0.324 4.633 4.340 -0.052 0.000 0.215 775 L C 1.224 178.101 176.870 0.012 0.000 1.081 775 L CA 0.399 55.125 54.840 -0.190 0.000 0.840 775 L CB -0.428 41.427 42.059 -0.339 0.000 1.002 775 L HN 0.724 nan 8.230 nan 0.000 0.468 776 G N 0.480 109.269 108.800 -0.018 0.000 2.785 776 G HA2 -0.254 3.675 3.960 -0.052 0.000 0.686 776 G HA3 -0.254 3.675 3.960 -0.052 0.000 0.686 776 G C 0.115 174.912 174.900 -0.172 0.000 1.155 776 G CA 0.069 45.136 45.100 -0.056 0.000 0.760 776 G HN 0.225 nan 8.290 nan 0.000 0.624 777 Q N 0.697 120.113 119.800 -0.641 0.000 2.197 777 Q HA -0.161 4.147 4.340 -0.052 0.000 0.207 777 Q C 1.968 177.796 176.000 -0.286 0.000 0.984 777 Q CA 2.395 57.495 55.803 -1.173 0.000 0.869 777 Q CB -0.160 27.830 28.738 -1.247 0.000 0.906 777 Q HN 0.728 nan 8.270 nan 0.000 0.426 778 N N -0.922 117.721 118.700 -0.094 0.000 2.336 778 N HA -0.007 4.702 4.740 -0.052 0.000 0.189 778 N C -0.781 174.802 175.510 0.122 0.000 1.113 778 N CA -0.282 52.778 53.050 0.016 0.000 0.858 778 N CB 0.101 38.575 38.487 -0.022 0.000 0.970 778 N HN 0.193 nan 8.380 nan 0.000 0.471 779 Y N 2.345 122.713 120.300 0.113 0.000 2.996 779 Y HA -0.156 4.363 4.550 -0.053 0.000 0.347 779 Y C 0.263 176.164 175.900 0.003 0.000 1.276 779 Y CA -0.057 58.104 58.100 0.101 0.000 1.601 779 Y CB 0.219 38.815 38.460 0.227 0.000 1.193 779 Y HN 0.036 nan 8.280 nan 0.000 0.582 780 I N 8.445 128.728 120.570 -0.478 0.000 2.337 780 I HA 0.093 4.232 4.170 -0.052 0.000 0.291 780 I C -0.011 175.798 176.117 -0.513 0.000 1.046 780 I CA -0.121 60.950 61.300 -0.381 0.000 1.324 780 I CB 0.539 38.365 38.000 -0.289 0.000 1.409 780 I HN 0.611 nan 8.210 nan 0.000 0.494 781 M N 7.682 127.128 119.600 -0.256 0.000 2.077 781 M HA 0.427 4.876 4.480 -0.052 0.000 0.348 781 M C -0.425 175.803 176.300 -0.119 0.000 1.252 781 M CA 0.007 55.218 55.300 -0.149 0.000 1.096 781 M CB 0.691 33.227 32.600 -0.106 0.000 1.568 781 M HN 0.367 nan 8.290 nan 0.000 0.456 782 I N 5.771 126.279 120.570 -0.102 0.000 2.382 782 I HA 0.392 4.530 4.170 -0.052 0.000 0.286 782 I C -2.151 173.945 176.117 -0.035 0.000 1.002 782 I CA -2.137 59.120 61.300 -0.072 0.000 1.135 782 I CB 1.593 39.546 38.000 -0.079 0.000 1.288 782 I HN 0.352 nan 8.210 nan 0.000 0.448 783 P HA 0.022 nan 4.420 nan 0.000 0.268 783 P C -0.623 176.672 177.300 -0.007 0.000 1.205 783 P CA -0.319 62.763 63.100 -0.030 0.000 0.771 783 P CB 0.435 32.098 31.700 -0.062 0.000 0.858 784 N N 2.968 121.678 118.700 0.016 0.000 2.482 784 N HA -0.009 4.700 4.740 -0.052 0.000 0.242 784 N C 0.679 176.209 175.510 0.033 0.000 1.100 784 N CA 0.106 53.181 53.050 0.040 0.000 0.946 784 N CB 0.115 38.650 38.487 0.079 0.000 1.227 784 N HN 0.251 nan 8.380 nan 0.000 0.508 785 E N 3.019 123.232 120.200 0.022 0.000 2.285 785 E HA -0.051 4.267 4.350 -0.052 0.000 0.194 785 E C 1.493 178.114 176.600 0.035 0.000 0.997 785 E CA 0.448 56.861 56.400 0.022 0.000 0.845 785 E CB 0.424 30.131 29.700 0.012 0.000 0.782 785 E HN 0.685 nan 8.360 nan 0.000 0.491 786 I N 0.881 121.472 120.570 0.036 0.000 2.142 786 I HA -0.277 3.862 4.170 -0.052 0.000 0.240 786 I C 2.462 178.616 176.117 0.062 0.000 1.078 786 I CA 0.735 62.051 61.300 0.027 0.000 1.343 786 I CB -0.272 37.736 38.000 0.013 0.000 1.046 786 I HN 0.089 nan 8.210 nan 0.000 0.405 787 L N 0.700 121.985 121.223 0.102 0.000 2.017 787 L HA -0.249 4.060 4.340 -0.052 0.000 0.208 787 L C 2.510 179.438 176.870 0.097 0.000 1.073 787 L CA 1.924 56.837 54.840 0.121 0.000 0.745 787 L CB -0.897 41.222 42.059 0.099 0.000 0.894 787 L HN 0.228 nan 8.230 nan 0.000 0.432 788 Q N -0.787 119.067 119.800 0.090 0.000 2.077 788 Q HA -0.206 4.103 4.340 -0.052 0.000 0.206 788 Q C 2.075 178.173 176.000 0.163 0.000 0.989 788 Q CA 2.883 58.765 55.803 0.132 0.000 0.853 788 Q CB -0.714 28.071 28.738 0.079 0.000 0.907 788 Q HN 0.558 nan 8.270 nan 0.000 0.418 789 T N 0.780 115.399 114.554 0.108 0.000 2.746 789 T HA -0.091 4.228 4.350 -0.052 0.000 0.267 789 T C 1.742 176.498 174.700 0.095 0.000 1.039 789 T CA 1.226 63.381 62.100 0.092 0.000 1.142 789 T CB -0.290 68.605 68.868 0.045 0.000 0.866 789 T HN 0.217 nan 8.240 nan 0.000 0.444 790 L N 0.467 121.749 121.223 0.099 0.000 1.990 790 L HA -0.116 4.193 4.340 -0.052 0.000 0.213 790 L C 2.473 179.507 176.870 0.273 0.000 1.072 790 L CA 1.374 56.295 54.840 0.134 0.000 0.755 790 L CB -0.536 41.661 42.059 0.230 0.000 0.889 790 L HN 0.277 nan 8.230 nan 0.000 0.432 791 L N -0.830 120.574 121.223 0.301 0.000 2.083 791 L HA -0.234 4.075 4.340 -0.052 0.000 0.209 791 L C 2.199 179.333 176.870 0.440 0.000 1.083 791 L CA 0.974 56.033 54.840 0.366 0.000 0.752 791 L CB -0.706 41.461 42.059 0.181 0.000 0.899 791 L HN 0.308 nan 8.230 nan 0.000 0.433 792 D N 0.232 120.874 120.400 0.402 0.000 2.144 792 D HA -0.143 4.466 4.640 -0.052 0.000 0.199 792 D C 2.402 178.829 176.300 0.211 0.000 0.984 792 D CA 1.163 55.375 54.000 0.354 0.000 0.834 792 D CB -0.086 40.852 40.800 0.229 0.000 0.955 792 D HN 0.287 nan 8.370 nan 0.000 0.465 793 L N -0.624 120.655 121.223 0.092 0.000 2.056 793 L HA -0.108 4.200 4.340 -0.052 0.000 0.207 793 L C 2.282 179.084 176.870 -0.113 0.000 1.078 793 L CA 0.744 55.545 54.840 -0.064 0.000 0.749 793 L CB -0.320 41.606 42.059 -0.222 0.000 0.901 793 L HN -0.049 nan 8.230 nan 0.000 0.433 794 F N -0.884 119.039 119.950 -0.045 0.000 2.293 794 F HA -0.036 4.482 4.527 -0.015 0.000 0.297 794 F C 0.772 176.187 175.800 -0.643 0.000 1.089 794 F CA 0.743 58.532 58.000 -0.351 0.000 1.377 794 F CB 0.060 38.741 39.000 -0.532 0.000 1.051 794 F HN -0.116 nan 8.300 nan 0.000 0.511 795 F N 0.182 120.278 119.950 0.243 0.000 2.584 795 F HA 0.381 4.890 4.527 -0.031 0.000 0.328 795 F C -2.579 173.373 175.800 0.253 0.000 1.407 795 F CA -3.015 55.096 58.000 0.184 0.000 1.145 795 F CB -0.224 38.790 39.000 0.023 0.000 1.440 795 F HN -0.303 nan 8.300 nan 0.000 0.580 796 P HA 0.197 nan 4.420 nan 0.000 0.265 796 P C 1.015 178.447 177.300 0.221 0.000 1.193 796 P CA 1.011 64.244 63.100 0.221 0.000 0.765 796 P CB 0.931 32.710 31.700 0.130 0.000 0.823 797 G N 2.733 111.637 108.800 0.174 0.000 2.199 797 G HA2 -0.379 3.549 3.960 -0.052 0.000 0.254 797 G HA3 -0.379 3.549 3.960 -0.052 0.000 0.254 797 G C 0.878 175.821 174.900 0.071 0.000 0.982 797 G CA 0.487 45.643 45.100 0.094 0.000 0.632 797 G HN 0.635 nan 8.290 nan 0.000 0.529 798 Y N 1.988 122.338 120.300 0.084 0.000 2.384 798 Y HA 0.068 4.584 4.550 -0.056 0.000 0.289 798 Y C 2.418 178.292 175.900 -0.044 0.000 1.152 798 Y CA 1.852 59.974 58.100 0.037 0.000 1.258 798 Y CB -0.474 38.022 38.460 0.060 0.000 0.979 798 Y HN 0.652 nan 8.280 nan 0.000 0.549 799 S N 0.094 115.243 115.700 -0.918 0.000 2.603 799 S HA -0.008 4.431 4.470 -0.052 0.000 0.220 799 S C 0.738 174.969 174.600 -0.615 0.000 0.967 799 S CA -0.434 57.154 58.200 -1.021 0.000 0.920 799 S CB -0.468 62.147 63.200 -0.975 0.000 0.773 799 S HN 0.483 nan 8.310 nan 0.000 0.529 800 K N 1.414 121.608 120.400 -0.343 0.000 2.453 800 K HA 0.289 4.577 4.320 -0.052 0.000 0.280 800 K C 1.270 177.739 176.600 -0.218 0.000 1.045 800 K CA 0.972 57.126 56.287 -0.222 0.000 1.059 800 K CB -0.522 31.907 32.500 -0.119 0.000 0.901 800 K HN 0.403 nan 8.250 nan 0.000 0.475 801 G N 3.390 112.070 108.800 -0.200 0.000 2.205 801 G HA2 -0.248 3.681 3.960 -0.052 0.000 0.261 801 G HA3 -0.248 3.681 3.960 -0.052 0.000 0.261 801 G C 0.271 175.063 174.900 -0.179 0.000 0.980 801 G CA -0.022 44.988 45.100 -0.150 0.000 0.632 801 G HN 0.604 nan 8.290 nan 0.000 0.533 802 R N 0.000 120.298 120.500 -0.336 0.000 2.786 802 R HA 0.000 4.309 4.340 -0.052 0.000 0.208 802 R CA 0.000 55.899 56.100 -0.334 0.000 0.921 802 R CB 0.000 29.860 30.300 -0.734 0.000 0.687 802 R HN 0.000 nan 8.270 nan 0.000 0.535