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 1kfx_1_S DATA FIRST_RESID 793 DATA SEQUENCE NESEEVRQFR RLFAQLAGDD MEVSATELMN ILNKVVTRHP DLKTDGFGID DATA SEQUENCE TCRSMVAVMD SDTTGKLGFE EFKYLWNNIK RWQAIYKQFD TDRSGTICSS DATA SEQUENCE ELPGAFEAAG FHLNEHLYNM IIRRYSDESG NMDFDNFISC LVRLDAMFRA DATA SEQUENCE FKSLDKDGTG QIQVNIQEWL QLTMYS 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 793 N HA 0.000 nan 4.740 nan 0.000 0.220 793 N C 0.000 175.537 175.510 0.046 0.000 1.280 793 N CA 0.000 53.069 53.050 0.032 0.000 0.885 793 N CB 0.000 38.504 38.487 0.027 0.000 1.341 794 E N -0.931 119.303 120.200 0.056 0.000 2.204 794 E HA 0.577 4.928 4.350 0.002 0.000 0.276 794 E C -0.208 176.439 176.600 0.078 0.000 0.974 794 E CA -0.826 55.623 56.400 0.081 0.000 0.815 794 E CB 1.642 31.412 29.700 0.116 0.000 1.119 794 E HN 0.016 nan 8.360 nan 0.000 0.393 795 S N 0.669 116.425 115.700 0.093 0.000 2.553 795 S HA -0.156 4.315 4.470 0.002 0.000 0.271 795 S C 1.078 175.724 174.600 0.078 0.000 1.362 795 S CA 0.444 58.696 58.200 0.086 0.000 1.010 795 S CB 0.678 63.946 63.200 0.113 0.000 0.865 795 S HN 0.753 nan 8.310 nan 0.000 0.543 796 E N 1.312 121.543 120.200 0.052 0.000 2.150 796 E HA -0.166 4.186 4.350 0.002 0.000 0.193 796 E C 1.905 178.512 176.600 0.013 0.000 0.985 796 E CA 2.043 58.458 56.400 0.025 0.000 0.814 796 E CB -0.233 29.472 29.700 0.008 0.000 0.752 796 E HN 0.846 nan 8.360 nan 0.000 0.466 797 E N -0.462 119.759 120.200 0.035 0.000 2.204 797 E HA -0.133 4.218 4.350 0.002 0.000 0.194 797 E C 1.881 178.488 176.600 0.013 0.000 0.989 797 E CA 1.321 57.706 56.400 -0.026 0.000 0.824 797 E CB -0.122 29.617 29.700 0.066 0.000 0.756 797 E HN 0.171 nan 8.360 nan 0.000 0.477 798 V N 1.129 121.143 119.914 0.168 0.000 2.591 798 V HA -0.140 3.981 4.120 0.002 0.000 0.249 798 V C 2.588 178.811 176.094 0.216 0.000 1.053 798 V CA 1.724 64.196 62.300 0.286 0.000 1.068 798 V CB -0.650 31.352 31.823 0.298 0.000 0.689 798 V HN 0.243 nan 8.190 nan 0.000 0.462 799 R N 0.181 120.737 120.500 0.093 0.000 2.073 799 R HA -0.201 4.140 4.340 0.002 0.000 0.234 799 R C 2.418 178.712 176.300 -0.010 0.000 1.134 799 R CA 1.889 57.999 56.100 0.018 0.000 0.952 799 R CB -0.188 30.113 30.300 0.000 0.000 0.850 799 R HN 0.592 nan 8.270 nan 0.000 0.433 800 Q N -0.794 118.989 119.800 -0.028 0.000 2.124 800 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 800 Q C 1.997 178.002 176.000 0.010 0.000 0.977 800 Q CA 1.697 57.463 55.803 -0.061 0.000 0.850 800 Q CB -0.117 28.532 28.738 -0.148 0.000 0.901 800 Q HN 0.410 nan 8.270 nan 0.000 0.429 801 F N 0.617 120.544 119.950 -0.037 0.000 2.113 801 F HA -0.173 4.357 4.527 0.004 0.000 0.297 801 F C 2.756 178.560 175.800 0.006 0.000 1.103 801 F CA 0.630 58.615 58.000 -0.025 0.000 1.248 801 F CB 0.018 38.945 39.000 -0.122 0.000 0.999 801 F HN 0.025 nan 8.300 nan 0.000 0.475 802 R N 0.659 121.190 120.500 0.052 0.000 2.113 802 R HA -0.282 4.059 4.340 0.002 0.000 0.244 802 R C 2.288 178.420 176.300 -0.279 0.000 1.142 802 R CA 2.015 57.735 56.100 -0.632 0.000 0.953 802 R CB -0.312 29.604 30.300 -0.640 0.000 0.860 802 R HN 0.020 nan 8.270 nan 0.000 0.438 803 R N 0.754 121.191 120.500 -0.105 0.000 2.105 803 R HA -0.055 4.286 4.340 0.002 0.000 0.239 803 R C 2.174 178.484 176.300 0.018 0.000 1.135 803 R CA 1.426 57.496 56.100 -0.051 0.000 0.967 803 R CB -0.721 29.558 30.300 -0.035 0.000 0.861 803 R HN 0.391 nan 8.270 nan 0.000 0.442 804 L N -0.473 120.810 121.223 0.099 0.000 2.265 804 L HA -0.123 4.218 4.340 0.002 0.000 0.215 804 L C 1.502 178.433 176.870 0.101 0.000 1.117 804 L CA 0.798 55.711 54.840 0.121 0.000 0.782 804 L CB -0.197 41.992 42.059 0.216 0.000 0.914 804 L HN 0.195 nan 8.230 nan 0.000 0.441 805 F N -0.384 119.508 119.950 -0.097 0.000 2.053 805 F HA -0.127 4.402 4.527 0.004 0.000 0.292 805 F C 2.595 178.340 175.800 -0.091 0.000 1.125 805 F CA 1.249 59.191 58.000 -0.098 0.000 1.193 805 F CB -1.015 37.905 39.000 -0.132 0.000 0.996 805 F HN 0.009 nan 8.300 nan 0.000 0.470 806 A N -0.543 122.324 122.820 0.079 0.000 1.997 806 A HA -0.285 4.036 4.320 0.002 0.000 0.221 806 A C 2.052 179.632 177.584 -0.006 0.000 1.172 806 A CA 1.922 53.965 52.037 0.010 0.000 0.645 806 A CB -0.948 18.032 19.000 -0.034 0.000 0.813 806 A HN 0.556 nan 8.150 nan 0.000 0.454 807 Q N -1.392 118.403 119.800 -0.009 0.000 2.436 807 Q HA 0.046 4.387 4.340 0.002 0.000 0.209 807 Q C 1.544 177.525 176.000 -0.033 0.000 0.965 807 Q CA 0.661 56.453 55.803 -0.019 0.000 0.910 807 Q CB -0.055 28.675 28.738 -0.013 0.000 0.980 807 Q HN 0.727 nan 8.270 nan 0.000 0.491 808 L N -1.655 119.536 121.223 -0.054 0.000 2.630 808 L HA 0.162 4.503 4.340 0.002 0.000 0.180 808 L C 1.873 178.707 176.870 -0.060 0.000 1.221 808 L CA 0.685 55.476 54.840 -0.081 0.000 0.853 808 L CB -0.153 41.808 42.059 -0.164 0.000 1.172 808 L HN -0.037 nan 8.230 nan 0.000 0.508 809 A N -0.633 122.153 122.820 -0.058 0.000 2.195 809 A HA 0.428 4.749 4.320 0.002 0.000 0.210 809 A C 1.314 178.898 177.584 0.000 0.000 1.165 809 A CA 0.750 52.774 52.037 -0.022 0.000 0.806 809 A CB -0.580 18.417 19.000 -0.005 0.000 0.847 809 A HN 0.544 nan 8.150 nan 0.000 0.482 810 G N 0.046 108.847 108.800 0.001 0.000 2.527 810 G HA2 -0.347 3.614 3.960 0.002 0.000 0.268 810 G HA3 -0.347 3.614 3.960 0.002 0.000 0.268 810 G C 0.574 175.480 174.900 0.010 0.000 1.175 810 G CA 0.365 45.465 45.100 0.000 0.000 0.962 810 G HN 0.226 nan 8.290 nan 0.000 0.560 811 D N 0.672 121.075 120.400 0.005 0.000 2.218 811 D HA -0.073 4.569 4.640 0.002 0.000 0.204 811 D C 1.847 178.162 176.300 0.025 0.000 0.976 811 D CA 1.281 55.285 54.000 0.007 0.000 0.853 811 D CB -0.207 40.594 40.800 0.002 0.000 0.939 811 D HN 0.392 nan 8.370 nan 0.000 0.481 812 D N 0.377 120.796 120.400 0.031 0.000 2.265 812 D HA -0.117 4.525 4.640 0.002 0.000 0.208 812 D C 0.760 177.109 176.300 0.083 0.000 0.977 812 D CA 0.264 54.290 54.000 0.045 0.000 0.871 812 D CB -0.012 40.808 40.800 0.033 0.000 0.925 812 D HN 0.097 nan 8.370 nan 0.000 0.485 813 M N 0.845 120.508 119.600 0.106 0.000 3.429 813 M HA -0.240 4.241 4.480 0.002 0.000 0.163 813 M C -0.303 176.178 176.300 0.301 0.000 1.410 813 M CA 1.059 56.492 55.300 0.221 0.000 0.904 813 M CB -1.660 31.035 32.600 0.157 0.000 1.289 813 M HN 0.075 nan 8.290 nan 0.000 0.577 814 E N -1.027 119.321 120.200 0.247 0.000 2.412 814 E HA 0.802 5.153 4.350 0.002 0.000 0.279 814 E C -1.360 175.210 176.600 -0.051 0.000 0.984 814 E CA -0.820 55.687 56.400 0.177 0.000 0.788 814 E CB 2.997 32.758 29.700 0.101 0.000 1.277 814 E HN 0.237 nan 8.360 nan 0.000 0.455 815 V N 0.702 120.571 119.914 -0.074 0.000 3.078 815 V HA 0.612 4.733 4.120 0.002 0.000 0.311 815 V C -0.709 175.341 176.094 -0.073 0.000 1.138 815 V CA -0.361 61.801 62.300 -0.230 0.000 1.007 815 V CB 2.351 33.910 31.823 -0.440 0.000 1.045 815 V HN 0.656 nan 8.190 nan 0.000 0.432 816 S N 1.260 116.913 115.700 -0.078 0.000 2.747 816 S HA 0.707 5.178 4.470 0.002 0.000 0.300 816 S C 1.198 175.779 174.600 -0.031 0.000 1.121 816 S CA 0.201 58.382 58.200 -0.032 0.000 0.995 816 S CB 1.680 64.864 63.200 -0.027 0.000 1.113 816 S HN 1.126 nan 8.310 nan 0.000 0.547 817 A N 1.419 124.227 122.820 -0.020 0.000 1.873 817 A HA -0.095 4.226 4.320 0.002 0.000 0.218 817 A C 2.106 179.676 177.584 -0.023 0.000 1.193 817 A CA 2.756 54.777 52.037 -0.027 0.000 0.629 817 A CB -1.872 17.111 19.000 -0.027 0.000 0.826 817 A HN 0.839 nan 8.150 nan 0.000 0.447 818 T N -0.049 114.496 114.554 -0.015 0.000 2.580 818 T HA -0.215 4.136 4.350 0.002 0.000 0.265 818 T C 1.774 176.464 174.700 -0.016 0.000 1.063 818 T CA 1.842 63.938 62.100 -0.006 0.000 1.170 818 T CB -0.468 68.397 68.868 -0.005 0.000 0.863 818 T HN 0.650 nan 8.240 nan 0.000 0.418 819 E N 0.538 120.714 120.200 -0.041 0.000 2.086 819 E HA -0.165 4.187 4.350 0.002 0.000 0.200 819 E C 2.110 178.668 176.600 -0.070 0.000 1.012 819 E CA 1.128 57.484 56.400 -0.072 0.000 0.812 819 E CB -0.355 29.266 29.700 -0.132 0.000 0.743 819 E HN 0.235 nan 8.360 nan 0.000 0.453 820 L N 0.582 121.768 121.223 -0.061 0.000 2.083 820 L HA -0.166 4.175 4.340 0.002 0.000 0.209 820 L C 2.179 179.039 176.870 -0.016 0.000 1.083 820 L CA 1.700 56.522 54.840 -0.030 0.000 0.752 820 L CB -0.375 41.674 42.059 -0.017 0.000 0.899 820 L HN 0.222 nan 8.230 nan 0.000 0.433 821 M N -0.199 119.398 119.600 -0.005 0.000 2.065 821 M HA -0.256 4.225 4.480 0.002 0.000 0.259 821 M C 1.928 178.294 176.300 0.109 0.000 1.071 821 M CA 2.479 57.807 55.300 0.048 0.000 1.109 821 M CB -0.395 32.242 32.600 0.062 0.000 1.313 821 M HN 0.555 nan 8.290 nan 0.000 0.408 822 N N 0.868 119.617 118.700 0.083 0.000 2.106 822 N HA -0.156 4.585 4.740 0.002 0.000 0.188 822 N C 1.699 177.287 175.510 0.130 0.000 1.029 822 N CA 1.506 54.619 53.050 0.105 0.000 0.848 822 N CB -0.691 37.837 38.487 0.068 0.000 1.007 822 N HN 0.362 nan 8.380 nan 0.000 0.423 823 I N 1.728 122.351 120.570 0.089 0.000 2.300 823 I HA -0.200 3.971 4.170 0.002 0.000 0.252 823 I C 2.268 178.511 176.117 0.210 0.000 1.119 823 I CA 1.000 62.377 61.300 0.128 0.000 1.384 823 I CB -0.994 37.003 38.000 -0.005 0.000 1.062 823 I HN 0.166 nan 8.210 nan 0.000 0.426 824 L N -0.420 120.911 121.223 0.179 0.000 2.253 824 L HA 0.010 4.351 4.340 0.002 0.000 0.205 824 L C 0.688 177.817 176.870 0.432 0.000 1.078 824 L CA 0.428 55.439 54.840 0.286 0.000 0.805 824 L CB -0.316 41.802 42.059 0.099 0.000 0.963 824 L HN 0.188 nan 8.230 nan 0.000 0.459 825 N N 1.347 120.261 118.700 0.356 0.000 2.807 825 N HA 0.062 4.803 4.740 0.002 0.000 0.259 825 N C 0.549 176.197 175.510 0.230 0.000 1.149 825 N CA 0.045 53.284 53.050 0.315 0.000 1.042 825 N CB 0.335 38.976 38.487 0.257 0.000 1.367 825 N HN 0.167 nan 8.380 nan 0.000 0.516 826 K N 0.331 120.878 120.400 0.246 0.000 1.379 826 K HA -0.040 4.281 4.320 0.002 0.000 0.097 826 K C -0.257 176.465 176.600 0.203 0.000 2.247 826 K CA 0.131 56.530 56.287 0.187 0.000 0.961 826 K CB -0.055 32.541 32.500 0.160 0.000 2.447 826 K HN 0.155 nan 8.250 nan 0.000 0.327 827 V N 1.079 121.168 119.914 0.291 0.000 3.379 827 V HA 0.030 4.152 4.120 0.002 0.000 0.249 827 V C 1.659 178.003 176.094 0.415 0.000 1.184 827 V CA 1.016 63.505 62.300 0.314 0.000 1.106 827 V CB 1.398 33.457 31.823 0.393 0.000 0.826 827 V HN 0.317 nan 8.190 nan 0.000 0.465 828 V N -2.336 117.841 119.914 0.439 0.000 3.523 828 V HA 0.087 4.208 4.120 0.002 0.000 0.255 828 V C 1.797 177.995 176.094 0.172 0.000 1.226 828 V CA 1.213 63.751 62.300 0.398 0.000 1.092 828 V CB -0.415 31.699 31.823 0.485 0.000 0.817 828 V HN 0.533 nan 8.190 nan 0.000 0.458 829 T N -1.534 113.128 114.554 0.180 0.000 3.366 829 T HA 0.267 4.619 4.350 0.002 0.000 0.249 829 T C 1.001 175.759 174.700 0.097 0.000 1.028 829 T CA 0.276 62.432 62.100 0.094 0.000 0.938 829 T CB -0.077 68.855 68.868 0.106 0.000 1.046 829 T HN 0.613 nan 8.240 nan 0.000 0.587 830 R N 1.096 121.690 120.500 0.156 0.000 1.752 830 R HA 0.126 4.468 4.340 0.002 0.000 0.123 830 R C 0.366 176.769 176.300 0.171 0.000 1.996 830 R CA -0.364 55.851 56.100 0.192 0.000 1.800 830 R CB -0.360 30.102 30.300 0.269 0.000 1.356 830 R HN 0.564 nan 8.270 nan 0.000 0.507 831 H N 1.484 120.576 119.070 0.036 0.000 3.204 831 H HA -0.033 4.524 4.556 0.002 0.000 0.232 831 H C -2.190 173.143 175.328 0.009 0.000 0.773 831 H CA -0.688 55.373 56.048 0.022 0.000 1.408 831 H CB -0.463 29.314 29.762 0.024 0.000 1.458 831 H HN 0.308 nan 8.280 nan 0.000 0.488 832 P HA -0.164 nan 4.420 nan 0.000 0.217 832 P C 0.749 178.013 177.300 -0.060 0.000 1.148 832 P CA 1.755 64.835 63.100 -0.034 0.000 0.834 832 P CB 0.137 31.840 31.700 0.006 0.000 0.783 833 D N -1.494 118.888 120.400 -0.029 0.000 2.417 833 D HA 0.015 4.657 4.640 0.002 0.000 0.240 833 D C 0.167 176.421 176.300 -0.076 0.000 1.062 833 D CA 0.757 54.743 54.000 -0.023 0.000 0.959 833 D CB -0.372 40.447 40.800 0.032 0.000 0.877 833 D HN 0.119 nan 8.370 nan 0.000 0.528 834 L N -0.170 120.947 121.223 -0.177 0.000 2.528 834 L HA 0.293 4.634 4.340 0.002 0.000 0.267 834 L C -1.022 175.730 176.870 -0.197 0.000 0.961 834 L CA -0.727 53.981 54.840 -0.221 0.000 0.866 834 L CB 1.437 43.214 42.059 -0.469 0.000 1.248 834 L HN -0.346 nan 8.230 nan 0.000 0.404 835 K N 3.199 123.558 120.400 -0.068 0.000 2.130 835 K HA 0.835 5.156 4.320 0.002 0.000 0.268 835 K C -0.986 175.604 176.600 -0.017 0.000 0.983 835 K CA -0.162 56.103 56.287 -0.035 0.000 0.893 835 K CB 1.510 34.018 32.500 0.013 0.000 1.066 835 K HN 0.707 nan 8.250 nan 0.000 0.450 836 T N 1.440 115.982 114.554 -0.020 0.000 2.913 836 T HA 0.059 4.410 4.350 0.002 0.000 0.341 836 T C -0.811 173.890 174.700 0.002 0.000 1.855 836 T CA -0.665 61.436 62.100 0.001 0.000 1.049 836 T CB 0.862 69.731 68.868 0.002 0.000 1.769 836 T HN 0.700 nan 8.240 nan 0.000 0.511 837 D N 0.703 121.108 120.400 0.009 0.000 2.271 837 D HA 0.358 5.000 4.640 0.002 0.000 0.206 837 D C 1.056 177.373 176.300 0.029 0.000 0.967 837 D CA 1.753 55.766 54.000 0.021 0.000 0.867 837 D CB 0.517 41.332 40.800 0.025 0.000 0.960 837 D HN 1.097 nan 8.370 nan 0.000 0.509 838 G N -0.180 108.621 108.800 0.001 0.000 2.339 838 G HA2 -0.000 3.961 3.960 0.002 0.000 0.381 838 G HA3 -0.000 3.961 3.960 0.002 0.000 0.381 838 G C -1.226 173.663 174.900 -0.018 0.000 1.400 838 G CA -1.106 44.006 45.100 0.019 0.000 1.002 838 G HN -0.027 nan 8.290 nan 0.000 0.633 839 F N 1.209 121.209 119.950 0.083 0.000 2.484 839 F HA 0.488 5.017 4.527 0.003 0.000 0.360 839 F C 1.544 177.362 175.800 0.030 0.000 1.101 839 F CA 1.187 59.209 58.000 0.036 0.000 1.251 839 F CB 1.192 40.210 39.000 0.030 0.000 1.132 839 F HN 0.666 nan 8.300 nan 0.000 0.570 840 G N 2.448 111.362 108.800 0.190 0.000 2.476 840 G HA2 0.275 4.236 3.960 0.002 0.000 0.269 840 G HA3 0.275 4.236 3.960 0.002 0.000 0.269 840 G C 0.474 175.433 174.900 0.100 0.000 1.195 840 G CA -0.582 44.586 45.100 0.113 0.000 0.843 840 G HN 0.731 nan 8.290 nan 0.000 0.545 841 I N 0.194 120.803 120.570 0.064 0.000 3.387 841 I HA -0.049 4.122 4.170 0.002 0.000 0.298 841 I C 1.380 177.509 176.117 0.020 0.000 1.311 841 I CA 0.640 61.963 61.300 0.039 0.000 1.318 841 I CB -0.524 37.492 38.000 0.026 0.000 1.023 841 I HN 0.675 nan 8.210 nan 0.000 0.540 842 D N -1.970 118.446 120.400 0.026 0.000 2.525 842 D HA -0.058 4.584 4.640 0.002 0.000 0.248 842 D C 2.043 178.343 176.300 0.001 0.000 1.000 842 D CA 0.703 54.704 54.000 0.002 0.000 0.923 842 D CB 0.427 41.226 40.800 -0.001 0.000 1.101 842 D HN 0.175 nan 8.370 nan 0.000 0.493 843 T N -0.505 114.073 114.554 0.040 0.000 2.665 843 T HA -0.211 4.140 4.350 0.002 0.000 0.268 843 T C 2.043 176.726 174.700 -0.028 0.000 1.035 843 T CA 1.382 63.511 62.100 0.049 0.000 1.151 843 T CB -0.571 68.400 68.868 0.172 0.000 0.862 843 T HN 0.332 nan 8.240 nan 0.000 0.438 844 C N 1.197 120.471 119.300 -0.044 0.000 2.432 844 C HA -0.019 4.443 4.460 0.002 0.000 0.277 844 C C 2.806 177.742 174.990 -0.089 0.000 1.249 844 C CA 0.334 59.288 59.018 -0.106 0.000 1.725 844 C CB -1.062 26.634 27.740 -0.073 0.000 2.028 844 C HN 0.534 nan 8.230 nan 0.000 0.477 845 R N 1.036 121.495 120.500 -0.068 0.000 2.170 845 R HA -0.134 4.208 4.340 0.002 0.000 0.242 845 R C 2.173 178.387 176.300 -0.144 0.000 1.145 845 R CA 1.719 57.765 56.100 -0.090 0.000 0.984 845 R CB -0.335 29.922 30.300 -0.070 0.000 0.869 845 R HN 0.555 nan 8.270 nan 0.000 0.455 846 S N 0.388 116.014 115.700 -0.122 0.000 2.421 846 S HA 0.015 4.486 4.470 0.002 0.000 0.224 846 S C 1.843 176.367 174.600 -0.128 0.000 1.035 846 S CA 0.587 58.702 58.200 -0.142 0.000 0.953 846 S CB 0.048 63.196 63.200 -0.087 0.000 0.810 846 S HN 0.187 nan 8.310 nan 0.000 0.497 847 M N 1.195 120.730 119.600 -0.108 0.000 2.082 847 M HA -0.123 4.358 4.480 0.002 0.000 0.258 847 M C 2.082 178.332 176.300 -0.083 0.000 1.069 847 M CA 1.418 56.657 55.300 -0.101 0.000 1.102 847 M CB -0.722 31.787 32.600 -0.151 0.000 1.336 847 M HN 0.153 nan 8.290 nan 0.000 0.404 848 V N -0.066 119.793 119.914 -0.092 0.000 2.358 848 V HA -0.196 3.925 4.120 0.002 0.000 0.246 848 V C 2.536 178.576 176.094 -0.090 0.000 1.047 848 V CA 1.916 64.180 62.300 -0.060 0.000 1.035 848 V CB -1.311 30.484 31.823 -0.047 0.000 0.658 848 V HN 0.531 nan 8.190 nan 0.000 0.452 849 A N -0.447 122.210 122.820 -0.273 0.000 2.014 849 A HA -0.068 4.253 4.320 0.002 0.000 0.218 849 A C 2.284 179.710 177.584 -0.263 0.000 1.163 849 A CA 1.439 53.094 52.037 -0.637 0.000 0.652 849 A CB -0.441 17.744 19.000 -1.359 0.000 0.808 849 A HN 0.340 nan 8.150 nan 0.000 0.449 850 V N -0.312 119.514 119.914 -0.147 0.000 2.871 850 V HA -0.120 4.002 4.120 0.002 0.000 0.256 850 V C 2.066 178.181 176.094 0.034 0.000 1.082 850 V CA 1.395 63.677 62.300 -0.031 0.000 1.105 850 V CB -0.368 31.441 31.823 -0.022 0.000 0.713 850 V HN 0.514 nan 8.190 nan 0.000 0.473 851 M N -1.033 118.588 119.600 0.034 0.000 2.382 851 M HA 0.270 4.751 4.480 0.002 0.000 0.247 851 M C 0.228 176.572 176.300 0.074 0.000 1.104 851 M CA 0.207 55.539 55.300 0.054 0.000 1.030 851 M CB -0.247 32.383 32.600 0.052 0.000 1.424 851 M HN 0.177 nan 8.290 nan 0.000 0.486 852 D N 0.750 121.224 120.400 0.123 0.000 2.339 852 D HA 0.213 4.854 4.640 0.002 0.000 0.241 852 D C 0.287 176.678 176.300 0.152 0.000 1.183 852 D CA 0.233 54.338 54.000 0.176 0.000 0.859 852 D CB 0.969 41.962 40.800 0.322 0.000 1.067 852 D HN -0.061 nan 8.370 nan 0.000 0.484 853 S N 2.317 118.061 115.700 0.074 0.000 2.557 853 S HA 0.071 4.542 4.470 0.002 0.000 0.223 853 S C 0.168 174.768 174.600 -0.001 0.000 0.969 853 S CA -0.318 57.901 58.200 0.032 0.000 0.927 853 S CB 0.404 63.613 63.200 0.015 0.000 0.806 853 S HN 0.461 nan 8.310 nan 0.000 0.489 854 D N 0.943 121.344 120.400 0.002 0.000 2.503 854 D HA 0.117 4.758 4.640 0.002 0.000 0.218 854 D C -0.265 175.999 176.300 -0.061 0.000 1.183 854 D CA 0.221 54.207 54.000 -0.024 0.000 0.827 854 D CB 0.428 41.228 40.800 0.000 0.000 1.034 854 D HN 0.057 nan 8.370 nan 0.000 0.510 855 T N 0.826 115.312 114.554 -0.113 0.000 3.110 855 T HA -0.160 4.191 4.350 0.002 0.000 0.445 855 T C 1.052 175.696 174.700 -0.095 0.000 0.772 855 T CA 1.409 63.356 62.100 -0.256 0.000 2.271 855 T CB -1.516 67.102 68.868 -0.416 0.000 1.657 855 T HN 0.381 nan 8.240 nan 0.000 0.594 856 T N -2.636 111.932 114.554 0.023 0.000 3.041 856 T HA 0.493 4.845 4.350 0.002 0.000 0.276 856 T C 1.537 176.289 174.700 0.087 0.000 0.948 856 T CA 0.546 62.671 62.100 0.041 0.000 0.885 856 T CB 0.771 69.660 68.868 0.035 0.000 1.175 856 T HN 1.791 nan 8.240 nan 0.000 0.529 857 G N 2.106 111.006 108.800 0.167 0.000 2.225 857 G HA2 -0.162 3.800 3.960 0.002 0.000 0.264 857 G HA3 -0.162 3.800 3.960 0.002 0.000 0.264 857 G C -0.342 174.611 174.900 0.087 0.000 1.060 857 G CA -0.030 45.158 45.100 0.147 0.000 0.833 857 G HN 0.618 nan 8.290 nan 0.000 0.498 858 K N -0.923 119.534 120.400 0.095 0.000 2.469 858 K HA 0.647 4.969 4.320 0.002 0.000 0.254 858 K C -0.958 175.702 176.600 0.101 0.000 0.939 858 K CA -1.190 55.144 56.287 0.078 0.000 0.812 858 K CB 2.327 34.868 32.500 0.069 0.000 1.301 858 K HN 0.279 nan 8.250 nan 0.000 0.433 859 L N 1.574 122.869 121.223 0.121 0.000 2.280 859 L HA 0.472 4.814 4.340 0.002 0.000 0.287 859 L C 0.269 177.295 176.870 0.260 0.000 1.023 859 L CA 0.023 54.966 54.840 0.173 0.000 0.819 859 L CB 1.164 43.340 42.059 0.195 0.000 1.212 859 L HN 0.727 nan 8.230 nan 0.000 0.420 860 G N 3.124 112.045 108.800 0.201 0.000 2.544 860 G HA2 0.010 3.971 3.960 0.002 0.000 0.242 860 G HA3 0.010 3.971 3.960 0.002 0.000 0.242 860 G C 0.327 175.361 174.900 0.224 0.000 1.247 860 G CA -0.198 45.027 45.100 0.209 0.000 0.840 860 G HN 0.769 nan 8.290 nan 0.000 0.578 861 F N 0.145 120.115 119.950 0.035 0.000 2.293 861 F HA -0.022 4.506 4.527 0.000 0.000 0.300 861 F C 2.395 178.121 175.800 -0.123 0.000 1.086 861 F CA 1.474 59.267 58.000 -0.344 0.000 1.375 861 F CB 0.380 38.986 39.000 -0.657 0.000 1.045 861 F HN 0.446 nan 8.300 nan 0.000 0.516 862 E N 0.444 120.641 120.200 -0.005 0.000 2.076 862 E HA -0.133 4.218 4.350 0.002 0.000 0.190 862 E C 2.128 178.721 176.600 -0.011 0.000 0.979 862 E CA 1.094 57.490 56.400 -0.007 0.000 0.807 862 E CB -0.256 29.478 29.700 0.056 0.000 0.761 862 E HN 0.544 nan 8.360 nan 0.000 0.454 863 E N 0.397 120.612 120.200 0.025 0.000 2.150 863 E HA -0.163 4.189 4.350 0.002 0.000 0.193 863 E C 2.051 178.685 176.600 0.056 0.000 0.985 863 E CA 0.388 56.817 56.400 0.048 0.000 0.814 863 E CB -0.724 29.008 29.700 0.053 0.000 0.752 863 E HN 0.280 nan 8.360 nan 0.000 0.466 864 F N 2.772 122.628 119.950 -0.156 0.000 2.046 864 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 864 F C 2.154 177.827 175.800 -0.211 0.000 1.123 864 F CA 1.820 59.691 58.000 -0.214 0.000 1.199 864 F CB -0.050 38.689 39.000 -0.434 0.000 0.972 864 F HN -0.174 nan 8.300 nan 0.000 0.474 865 K N -0.420 120.000 120.400 0.033 0.000 2.001 865 K HA -0.341 3.980 4.320 0.002 0.000 0.223 865 K C 1.923 178.521 176.600 -0.003 0.000 1.055 865 K CA 2.422 58.742 56.287 0.055 0.000 0.965 865 K CB -1.221 31.272 32.500 -0.011 0.000 0.730 865 K HN 0.400 nan 8.250 nan 0.000 0.449 866 Y N 1.530 121.767 120.300 -0.105 0.000 2.029 866 Y HA -0.350 4.201 4.550 0.001 0.000 0.269 866 Y C 2.220 178.007 175.900 -0.187 0.000 1.201 866 Y CA 2.043 60.072 58.100 -0.117 0.000 1.115 866 Y CB -0.731 37.680 38.460 -0.082 0.000 0.945 866 Y HN 0.118 nan 8.280 nan 0.000 0.497 867 L N 0.100 121.213 121.223 -0.183 0.000 1.961 867 L HA -0.229 4.112 4.340 0.002 0.000 0.210 867 L C 2.535 179.166 176.870 -0.399 0.000 1.072 867 L CA 2.483 57.138 54.840 -0.309 0.000 0.749 867 L CB -1.315 40.593 42.059 -0.252 0.000 0.889 867 L HN 0.649 nan 8.230 nan 0.000 0.432 868 W N 1.024 121.915 121.300 -0.680 0.000 2.280 868 W HA -0.465 4.196 4.660 0.002 0.000 0.332 868 W C 2.375 178.680 176.519 -0.356 0.000 1.300 868 W CA 2.360 59.362 57.345 -0.572 0.000 1.274 868 W CB -0.700 28.371 29.460 -0.649 0.000 1.141 868 W HN 0.657 nan 8.180 nan 0.000 0.474 869 N N 0.369 118.782 118.700 -0.479 0.000 2.005 869 N HA -0.336 4.405 4.740 0.002 0.000 0.199 869 N C 1.455 176.513 175.510 -0.754 0.000 1.054 869 N CA 3.089 55.796 53.050 -0.572 0.000 0.864 869 N CB -1.436 36.842 38.487 -0.347 0.000 1.063 869 N HN 0.357 nan 8.380 nan 0.000 0.428 870 N N -0.576 117.618 118.700 -0.843 0.000 2.091 870 N HA -0.158 4.583 4.740 0.002 0.000 0.193 870 N C 1.768 176.429 175.510 -1.414 0.000 1.021 870 N CA 1.511 53.783 53.050 -1.296 0.000 0.862 870 N CB -0.228 37.499 38.487 -1.266 0.000 1.018 870 N HN 0.346 nan 8.380 nan 0.000 0.429 871 I N 1.211 121.298 120.570 -0.805 0.000 2.151 871 I HA -0.308 3.863 4.170 0.002 0.000 0.243 871 I C 2.366 178.223 176.117 -0.435 0.000 1.080 871 I CA 1.242 62.292 61.300 -0.416 0.000 1.339 871 I CB -0.196 37.626 38.000 -0.297 0.000 1.039 871 I HN 0.164 nan 8.210 nan 0.000 0.409 872 K N 0.413 120.389 120.400 -0.706 0.000 2.148 872 K HA -0.187 4.134 4.320 0.002 0.000 0.204 872 K C 2.185 178.555 176.600 -0.383 0.000 1.050 872 K CA 0.972 56.938 56.287 -0.535 0.000 0.942 872 K CB -0.219 31.879 32.500 -0.671 0.000 0.724 872 K HN 0.238 nan 8.250 nan 0.000 0.446 873 R N -0.235 119.908 120.500 -0.594 0.000 2.193 873 R HA -0.142 4.199 4.340 0.002 0.000 0.229 873 R C 1.199 177.309 176.300 -0.317 0.000 1.110 873 R CA 1.314 57.093 56.100 -0.534 0.000 0.988 873 R CB 0.071 29.882 30.300 -0.816 0.000 0.871 873 R HN 0.248 nan 8.270 nan 0.000 0.458 874 W N -0.573 120.659 121.300 -0.113 0.000 2.993 874 W HA 0.192 4.852 4.660 0.001 0.000 0.290 874 W C 1.297 177.901 176.519 0.142 0.000 1.203 874 W CA -0.441 56.875 57.345 -0.049 0.000 1.582 874 W CB -0.422 28.904 29.460 -0.223 0.000 1.033 874 W HN 0.228 nan 8.180 nan 0.000 0.594 875 Q N 0.808 120.786 119.800 0.297 0.000 2.515 875 Q HA 0.081 4.422 4.340 0.002 0.000 0.214 875 Q C 1.432 177.588 176.000 0.259 0.000 0.971 875 Q CA 0.814 56.840 55.803 0.373 0.000 0.952 875 Q CB 0.251 29.138 28.738 0.249 0.000 0.999 875 Q HN 0.114 nan 8.270 nan 0.000 0.524 876 A N 0.184 123.146 122.820 0.238 0.000 2.453 876 A HA 0.058 4.380 4.320 0.002 0.000 0.225 876 A C 1.433 179.159 177.584 0.237 0.000 2.127 876 A CA 0.266 52.414 52.037 0.184 0.000 0.864 876 A CB -0.603 18.462 19.000 0.108 0.000 1.440 876 A HN 0.287 nan 8.150 nan 0.000 0.566 877 I N -0.615 120.075 120.570 0.200 0.000 2.504 877 I HA -0.405 3.766 4.170 0.002 0.000 0.230 877 I C 2.330 178.474 176.117 0.045 0.000 0.933 877 I CA 2.690 64.023 61.300 0.056 0.000 1.236 877 I CB -1.330 36.720 38.000 0.084 0.000 0.947 877 I HN 0.627 nan 8.210 nan 0.000 0.390 878 Y N 1.158 121.591 120.300 0.221 0.000 2.081 878 Y HA -0.327 4.225 4.550 0.003 0.000 0.280 878 Y C 2.677 178.646 175.900 0.115 0.000 1.163 878 Y CA 2.545 60.722 58.100 0.128 0.000 1.135 878 Y CB -0.490 38.268 38.460 0.495 0.000 0.970 878 Y HN 0.139 nan 8.280 nan 0.000 0.498 879 K N -0.090 120.473 120.400 0.271 0.000 2.211 879 K HA -0.245 4.077 4.320 0.002 0.000 0.204 879 K C 1.991 178.617 176.600 0.043 0.000 1.047 879 K CA 1.953 58.302 56.287 0.103 0.000 0.935 879 K CB -0.116 32.474 32.500 0.150 0.000 0.728 879 K HN 0.588 nan 8.250 nan 0.000 0.452 880 Q N -1.289 118.602 119.800 0.151 0.000 2.212 880 Q HA -0.024 4.317 4.340 0.002 0.000 0.199 880 Q C 1.409 177.598 176.000 0.316 0.000 0.950 880 Q CA 0.981 56.932 55.803 0.247 0.000 0.863 880 Q CB 0.211 29.185 28.738 0.393 0.000 0.944 880 Q HN 0.358 nan 8.270 nan 0.000 0.465 881 F N 0.010 119.868 119.950 -0.153 0.000 2.746 881 F HA 0.094 4.623 4.527 0.003 0.000 0.297 881 F C 0.514 176.149 175.800 -0.274 0.000 1.113 881 F CA -0.560 57.330 58.000 -0.185 0.000 1.367 881 F CB 0.721 39.620 39.000 -0.167 0.000 1.111 881 F HN -0.059 nan 8.300 nan 0.000 0.590 882 D N 0.449 120.710 120.400 -0.232 0.000 2.473 882 D HA 0.123 4.765 4.640 0.002 0.000 0.226 882 D C 0.796 176.992 176.300 -0.174 0.000 1.089 882 D CA -0.019 53.795 54.000 -0.310 0.000 0.883 882 D CB 0.972 41.390 40.800 -0.637 0.000 1.029 882 D HN 0.090 nan 8.370 nan 0.000 0.517 883 T N -0.402 114.084 114.554 -0.113 0.000 3.023 883 T HA -0.031 4.320 4.350 0.002 0.000 0.249 883 T C 1.297 175.960 174.700 -0.062 0.000 1.050 883 T CA 0.389 62.442 62.100 -0.078 0.000 1.088 883 T CB -0.209 68.614 68.868 -0.075 0.000 0.946 883 T HN 0.330 nan 8.240 nan 0.000 0.480 884 D N 1.974 122.336 120.400 -0.063 0.000 2.311 884 D HA -0.169 4.473 4.640 0.002 0.000 0.212 884 D C 1.466 177.747 176.300 -0.033 0.000 0.972 884 D CA 0.835 54.809 54.000 -0.043 0.000 0.887 884 D CB -0.527 40.249 40.800 -0.039 0.000 0.915 884 D HN 0.472 nan 8.370 nan 0.000 0.497 885 R N -1.096 119.379 120.500 -0.041 0.000 4.023 885 R HA -0.283 4.059 4.340 0.002 0.000 0.368 885 R C 0.369 176.668 176.300 -0.002 0.000 1.187 885 R CA 1.067 57.152 56.100 -0.024 0.000 1.089 885 R CB -2.171 28.117 30.300 -0.020 0.000 1.574 885 R HN 0.267 nan 8.270 nan 0.000 0.564 886 S N -0.587 115.112 115.700 -0.001 0.000 2.515 886 S HA 0.112 4.583 4.470 0.002 0.000 0.231 886 S C 1.278 175.906 174.600 0.047 0.000 0.987 886 S CA 1.079 59.288 58.200 0.016 0.000 0.936 886 S CB 0.533 63.738 63.200 0.009 0.000 0.766 886 S HN 0.852 nan 8.310 nan 0.000 0.528 887 G N 1.780 110.624 108.800 0.072 0.000 2.165 887 G HA2 -0.230 3.731 3.960 0.002 0.000 0.226 887 G HA3 -0.230 3.731 3.960 0.002 0.000 0.226 887 G C 0.220 175.256 174.900 0.226 0.000 1.035 887 G CA 0.520 45.728 45.100 0.180 0.000 0.744 887 G HN 0.763 nan 8.290 nan 0.000 0.501 888 T N -2.725 111.906 114.554 0.129 0.000 2.544 888 T HA 0.857 5.208 4.350 0.002 0.000 0.244 888 T C -0.267 174.436 174.700 0.005 0.000 0.829 888 T CA -0.310 61.861 62.100 0.118 0.000 1.210 888 T CB 2.192 71.099 68.868 0.065 0.000 1.487 888 T HN 0.850 nan 8.240 nan 0.000 0.488 889 I N 0.093 120.659 120.570 -0.005 0.000 2.785 889 I HA 0.354 4.525 4.170 0.002 0.000 0.293 889 I C -0.274 175.836 176.117 -0.011 0.000 1.446 889 I CA -1.146 60.125 61.300 -0.049 0.000 1.028 889 I CB 2.231 40.179 38.000 -0.087 0.000 1.349 889 I HN 1.117 nan 8.210 nan 0.000 0.438 890 C N 3.960 123.253 119.300 -0.012 0.000 2.590 890 C HA 0.027 4.489 4.460 0.002 0.000 0.411 890 C C 2.115 177.114 174.990 0.015 0.000 1.420 890 C CA 0.858 59.874 59.018 -0.004 0.000 1.643 890 C CB 0.151 27.880 27.740 -0.019 0.000 2.528 890 C HN 1.000 nan 8.230 nan 0.000 0.606 891 S N 3.380 119.089 115.700 0.015 0.000 2.392 891 S HA -0.177 4.294 4.470 0.002 0.000 0.232 891 S C 1.886 176.509 174.600 0.040 0.000 1.041 891 S CA 2.309 60.527 58.200 0.030 0.000 1.026 891 S CB -0.251 62.962 63.200 0.022 0.000 0.845 891 S HN 1.016 nan 8.310 nan 0.000 0.465 892 S N -0.605 115.103 115.700 0.014 0.000 2.572 892 S HA 0.325 4.796 4.470 0.002 0.000 0.228 892 S C 1.043 175.642 174.600 -0.002 0.000 0.963 892 S CA -0.399 57.799 58.200 -0.003 0.000 0.939 892 S CB -0.145 63.045 63.200 -0.017 0.000 0.804 892 S HN 0.603 nan 8.310 nan 0.000 0.480 893 E N 0.061 120.277 120.200 0.027 0.000 2.490 893 E HA 0.221 4.572 4.350 0.002 0.000 0.209 893 E C 1.402 178.096 176.600 0.157 0.000 0.971 893 E CA -0.043 56.402 56.400 0.075 0.000 0.988 893 E CB 0.256 29.983 29.700 0.046 0.000 1.029 893 E HN 0.435 nan 8.360 nan 0.000 0.496 894 L N 1.320 122.595 121.223 0.086 0.000 2.012 894 L HA -0.145 4.197 4.340 0.002 0.000 0.210 894 L C -0.727 176.151 176.870 0.014 0.000 1.073 894 L CA 1.503 56.382 54.840 0.064 0.000 0.748 894 L CB -1.432 40.639 42.059 0.020 0.000 0.891 894 L HN 0.073 nan 8.230 nan 0.000 0.431 895 P HA -0.087 nan 4.420 nan 0.000 0.231 895 P C 1.244 178.581 177.300 0.061 0.000 1.158 895 P CA 1.262 64.265 63.100 -0.161 0.000 0.763 895 P CB -0.111 31.409 31.700 -0.300 0.000 0.805 896 G N -0.289 108.627 108.800 0.193 0.000 2.545 896 G HA2 0.035 3.996 3.960 0.002 0.000 0.212 896 G HA3 0.035 3.996 3.960 0.002 0.000 0.212 896 G C 1.483 176.653 174.900 0.450 0.000 1.144 896 G CA 0.607 45.923 45.100 0.361 0.000 0.813 896 G HN 0.272 nan 8.290 nan 0.000 0.531 897 A N 0.450 123.434 122.820 0.272 0.000 1.970 897 A HA 0.301 4.623 4.320 0.002 0.000 0.216 897 A C 1.870 179.572 177.584 0.195 0.000 1.170 897 A CA 0.673 52.597 52.037 -0.189 0.000 0.645 897 A CB -0.376 18.437 19.000 -0.311 0.000 0.816 897 A HN 0.229 nan 8.150 nan 0.000 0.447 898 F N 0.048 120.053 119.950 0.093 0.000 2.661 898 F HA 0.077 4.605 4.527 0.002 0.000 0.298 898 F C 2.088 177.984 175.800 0.160 0.000 1.137 898 F CA 1.014 59.095 58.000 0.135 0.000 1.454 898 F CB -0.107 38.956 39.000 0.106 0.000 1.103 898 F HN 0.427 nan 8.300 nan 0.000 0.577 899 E N -0.171 120.195 120.200 0.276 0.000 2.415 899 E HA 0.154 4.505 4.350 0.002 0.000 0.197 899 E C 1.792 178.459 176.600 0.111 0.000 1.007 899 E CA 0.410 56.911 56.400 0.168 0.000 0.890 899 E CB 0.144 29.922 29.700 0.130 0.000 0.891 899 E HN 0.190 nan 8.360 nan 0.000 0.496 900 A N 0.188 123.074 122.820 0.111 0.000 2.307 900 A HA 0.416 4.737 4.320 0.002 0.000 0.218 900 A C 1.402 179.020 177.584 0.057 0.000 1.228 900 A CA 0.593 52.669 52.037 0.065 0.000 0.857 900 A CB 0.154 19.149 19.000 -0.007 0.000 0.897 900 A HN 0.230 nan 8.150 nan 0.000 0.495 901 A N -1.242 121.623 122.820 0.075 0.000 2.603 901 A HA 0.506 4.827 4.320 0.002 0.000 0.277 901 A C 1.168 178.688 177.584 -0.107 0.000 1.158 901 A CA 0.500 52.586 52.037 0.082 0.000 0.962 901 A CB -0.636 18.384 19.000 0.033 0.000 1.189 901 A HN 1.759 nan 8.150 nan 0.000 0.552 902 G N -0.095 108.636 108.800 -0.115 0.000 2.330 902 G HA2 -0.180 3.781 3.960 0.002 0.000 0.239 902 G HA3 -0.180 3.781 3.960 0.002 0.000 0.239 902 G C -0.467 174.042 174.900 -0.653 0.000 0.818 902 G CA 0.512 45.432 45.100 -0.300 0.000 1.189 902 G HN 0.438 nan 8.290 nan 0.000 0.337 903 F N -0.751 119.119 119.950 -0.133 0.000 2.643 903 F HA 0.539 5.067 4.527 0.002 0.000 0.314 903 F C 1.286 176.981 175.800 -0.174 0.000 1.096 903 F CA -1.013 56.894 58.000 -0.155 0.000 0.953 903 F CB 1.264 40.245 39.000 -0.032 0.000 1.345 903 F HN 0.207 nan 8.300 nan 0.000 0.468 904 H N 0.795 119.944 119.070 0.133 0.000 2.457 904 H HA 0.150 4.708 4.556 0.002 0.000 0.294 904 H C 0.035 175.413 175.328 0.083 0.000 1.064 904 H CA 0.929 57.014 56.048 0.062 0.000 1.330 904 H CB -0.208 29.573 29.762 0.030 0.000 1.395 904 H HN 0.254 nan 8.280 nan 0.000 0.541 905 L N 1.981 123.347 121.223 0.240 0.000 3.386 905 L HA -0.234 4.107 4.340 0.002 0.000 0.594 905 L C 0.075 177.015 176.870 0.116 0.000 1.013 905 L CA 0.097 55.030 54.840 0.154 0.000 1.191 905 L CB -0.972 41.143 42.059 0.094 0.000 1.210 905 L HN 0.547 nan 8.230 nan 0.000 0.684 906 N N 1.990 120.773 118.700 0.137 0.000 2.384 906 N HA 0.176 4.917 4.740 0.002 0.000 0.301 906 N C 0.777 176.391 175.510 0.173 0.000 1.133 906 N CA -0.211 52.925 53.050 0.145 0.000 0.853 906 N CB 2.067 40.642 38.487 0.148 0.000 1.241 906 N HN 0.637 nan 8.380 nan 0.000 0.502 907 E N 1.548 121.856 120.200 0.180 0.000 2.021 907 E HA -0.298 4.054 4.350 0.002 0.000 0.200 907 E C 0.897 177.575 176.600 0.129 0.000 1.015 907 E CA 1.952 58.415 56.400 0.105 0.000 0.824 907 E CB -0.178 29.510 29.700 -0.020 0.000 0.762 907 E HN 0.685 nan 8.360 nan 0.000 0.454 908 H N 0.322 119.438 119.070 0.077 0.000 2.265 908 H HA -0.183 4.374 4.556 0.002 0.000 0.295 908 H C 2.008 177.381 175.328 0.075 0.000 1.084 908 H CA 1.577 57.666 56.048 0.068 0.000 1.261 908 H CB -0.781 29.012 29.762 0.051 0.000 1.360 908 H HN 0.231 nan 8.280 nan 0.000 0.487 909 L N 0.005 121.371 121.223 0.238 0.000 1.990 909 L HA -0.240 4.101 4.340 0.002 0.000 0.213 909 L C 2.168 179.124 176.870 0.142 0.000 1.072 909 L CA 1.721 56.655 54.840 0.156 0.000 0.755 909 L CB -1.092 41.047 42.059 0.134 0.000 0.889 909 L HN 0.255 nan 8.230 nan 0.000 0.432 910 Y N 1.410 121.722 120.300 0.021 0.000 1.956 910 Y HA -0.429 4.123 4.550 0.003 0.000 0.258 910 Y C 2.573 178.455 175.900 -0.031 0.000 1.152 910 Y CA 2.351 60.423 58.100 -0.047 0.000 1.093 910 Y CB -1.044 37.369 38.460 -0.078 0.000 0.945 910 Y HN 0.456 nan 8.280 nan 0.000 0.488 911 N N -0.038 118.615 118.700 -0.078 0.000 2.103 911 N HA -0.322 4.419 4.740 0.002 0.000 0.200 911 N C 1.864 177.284 175.510 -0.151 0.000 1.016 911 N CA 2.430 55.382 53.050 -0.164 0.000 0.890 911 N CB -0.800 37.666 38.487 -0.035 0.000 1.075 911 N HN 0.435 nan 8.380 nan 0.000 0.506 912 M N 0.626 120.200 119.600 -0.043 0.000 2.204 912 M HA -0.196 4.286 4.480 0.002 0.000 0.255 912 M C 2.191 178.490 176.300 -0.001 0.000 1.073 912 M CA 1.402 56.697 55.300 -0.009 0.000 1.084 912 M CB -1.130 31.495 32.600 0.042 0.000 1.289 912 M HN 0.127 nan 8.290 nan 0.000 0.419 913 I N 0.423 120.999 120.570 0.009 0.000 2.091 913 I HA -0.297 3.874 4.170 0.002 0.000 0.239 913 I C 2.531 178.694 176.117 0.076 0.000 1.061 913 I CA 1.509 62.892 61.300 0.138 0.000 1.317 913 I CB -1.387 36.615 38.000 0.004 0.000 1.031 913 I HN 0.229 nan 8.210 nan 0.000 0.401 914 I N 1.143 121.555 120.570 -0.263 0.000 2.264 914 I HA -0.221 3.950 4.170 0.002 0.000 0.248 914 I C 1.540 177.599 176.117 -0.098 0.000 1.111 914 I CA 1.111 62.255 61.300 -0.260 0.000 1.382 914 I CB -1.127 36.580 38.000 -0.488 0.000 1.060 914 I HN 0.394 nan 8.210 nan 0.000 0.418 915 R N 1.501 121.945 120.500 -0.093 0.000 2.565 915 R HA 0.501 4.842 4.340 0.002 0.000 0.286 915 R C 0.478 176.723 176.300 -0.091 0.000 1.256 915 R CA -0.224 55.834 56.100 -0.071 0.000 1.238 915 R CB 0.859 31.120 30.300 -0.065 0.000 1.153 915 R HN 0.048 nan 8.270 nan 0.000 0.553 916 R N 1.673 122.107 120.500 -0.111 0.000 1.517 916 R HA -0.058 4.283 4.340 0.002 0.000 0.031 916 R C -0.568 175.522 176.300 -0.349 0.000 0.808 916 R CA 0.645 56.558 56.100 -0.313 0.000 3.430 916 R CB -0.736 29.255 30.300 -0.515 0.000 0.724 916 R HN 0.562 nan 8.270 nan 0.000 0.578 917 Y N 0.038 120.324 120.300 -0.024 0.000 2.499 917 Y HA 0.495 5.046 4.550 0.002 0.000 0.253 917 Y C 0.548 176.456 175.900 0.014 0.000 1.105 917 Y CA 0.108 58.210 58.100 0.002 0.000 1.240 917 Y CB 0.893 39.371 38.460 0.030 0.000 1.289 917 Y HN 0.106 nan 8.280 nan 0.000 0.534 918 S N -0.144 115.641 115.700 0.142 0.000 2.672 918 S HA 0.407 4.879 4.470 0.002 0.000 0.276 918 S C -0.596 174.032 174.600 0.047 0.000 1.207 918 S CA -0.872 57.376 58.200 0.081 0.000 1.002 918 S CB 1.583 64.802 63.200 0.032 0.000 0.998 918 S HN 0.006 nan 8.310 nan 0.000 0.542 919 D N 0.799 121.223 120.400 0.041 0.000 2.283 919 D HA 0.243 4.884 4.640 0.002 0.000 0.248 919 D C 1.193 177.502 176.300 0.015 0.000 1.072 919 D CA -0.595 53.422 54.000 0.028 0.000 0.929 919 D CB 0.606 41.426 40.800 0.033 0.000 1.182 919 D HN 0.800 nan 8.370 nan 0.000 0.433 920 E N 0.637 120.843 120.200 0.009 0.000 2.348 920 E HA -0.359 3.992 4.350 0.002 0.000 0.234 920 E C 1.366 177.967 176.600 0.002 0.000 1.110 920 E CA 1.885 58.287 56.400 0.003 0.000 0.987 920 E CB 0.056 29.759 29.700 0.004 0.000 0.834 920 E HN 0.306 nan 8.360 nan 0.000 0.468 921 S N -1.958 113.746 115.700 0.006 0.000 2.489 921 S HA 0.046 4.517 4.470 0.002 0.000 0.228 921 S C 0.974 175.577 174.600 0.004 0.000 0.995 921 S CA 1.197 59.400 58.200 0.005 0.000 0.934 921 S CB 0.346 63.550 63.200 0.007 0.000 0.771 921 S HN 0.570 nan 8.310 nan 0.000 0.522 922 G N 1.307 110.111 108.800 0.006 0.000 2.186 922 G HA2 -0.120 3.841 3.960 0.002 0.000 0.130 922 G HA3 -0.120 3.841 3.960 0.002 0.000 0.130 922 G C -0.709 174.200 174.900 0.013 0.000 1.031 922 G CA -0.493 44.608 45.100 0.003 0.000 0.697 922 G HN 0.449 nan 8.290 nan 0.000 0.494 923 N N 0.172 118.887 118.700 0.026 0.000 2.314 923 N HA 0.622 5.363 4.740 0.002 0.000 0.304 923 N C -0.515 175.037 175.510 0.069 0.000 1.073 923 N CA -0.458 52.617 53.050 0.041 0.000 0.822 923 N CB 1.785 40.294 38.487 0.037 0.000 1.280 923 N HN 0.276 nan 8.380 nan 0.000 0.489 924 M N 1.785 121.442 119.600 0.093 0.000 2.149 924 M HA 0.160 4.641 4.480 0.002 0.000 0.342 924 M C -0.778 175.633 176.300 0.185 0.000 1.068 924 M CA -0.716 54.668 55.300 0.140 0.000 0.991 924 M CB 0.694 33.398 32.600 0.174 0.000 1.596 924 M HN 0.543 nan 8.290 nan 0.000 0.439 925 D N 2.526 123.025 120.400 0.165 0.000 2.398 925 D HA 0.037 4.679 4.640 0.002 0.000 0.247 925 D C 0.740 177.123 176.300 0.137 0.000 1.227 925 D CA -0.479 53.635 54.000 0.190 0.000 0.980 925 D CB 0.456 41.323 40.800 0.111 0.000 1.106 925 D HN 0.517 nan 8.370 nan 0.000 0.493 926 F N 0.387 120.202 119.950 -0.226 0.000 2.065 926 F HA -0.235 4.294 4.527 0.003 0.000 0.298 926 F C 1.748 177.343 175.800 -0.342 0.000 1.112 926 F CA 2.068 59.636 58.000 -0.720 0.000 1.212 926 F CB -0.617 37.876 39.000 -0.845 0.000 0.975 926 F HN 0.469 nan 8.300 nan 0.000 0.476 927 D N 0.387 120.551 120.400 -0.392 0.000 2.349 927 D HA -0.295 4.347 4.640 0.002 0.000 0.215 927 D C 2.006 178.183 176.300 -0.204 0.000 1.075 927 D CA 2.090 55.859 54.000 -0.384 0.000 0.934 927 D CB -0.861 39.849 40.800 -0.151 0.000 1.234 927 D HN 0.297 nan 8.370 nan 0.000 0.492 928 N N -0.560 118.125 118.700 -0.025 0.000 2.182 928 N HA -0.220 4.521 4.740 0.002 0.000 0.192 928 N C 1.863 177.332 175.510 -0.068 0.000 1.007 928 N CA 0.822 53.923 53.050 0.085 0.000 0.873 928 N CB -0.465 38.153 38.487 0.218 0.000 0.998 928 N HN 0.281 nan 8.380 nan 0.000 0.436 929 F N 2.091 121.893 119.950 -0.248 0.000 2.051 929 F HA -0.107 4.422 4.527 0.003 0.000 0.296 929 F C 2.255 177.772 175.800 -0.472 0.000 1.122 929 F CA 0.976 58.786 58.000 -0.316 0.000 1.201 929 F CB -0.544 38.376 39.000 -0.133 0.000 0.978 929 F HN -0.125 nan 8.300 nan 0.000 0.472 930 I N -0.170 120.041 120.570 -0.599 0.000 2.179 930 I HA -0.264 3.907 4.170 0.002 0.000 0.242 930 I C 2.772 178.644 176.117 -0.408 0.000 1.088 930 I CA 1.771 62.716 61.300 -0.592 0.000 1.357 930 I CB -1.659 36.075 38.000 -0.443 0.000 1.051 930 I HN 0.280 nan 8.210 nan 0.000 0.409 931 S N -0.289 115.273 115.700 -0.231 0.000 2.402 931 S HA -0.252 4.219 4.470 0.002 0.000 0.233 931 S C 2.387 176.885 174.600 -0.169 0.000 1.030 931 S CA 1.808 59.951 58.200 -0.095 0.000 1.003 931 S CB -0.468 62.769 63.200 0.060 0.000 0.813 931 S HN 0.593 nan 8.310 nan 0.000 0.477 932 C N 0.976 119.991 119.300 -0.475 0.000 2.496 932 C HA 0.039 4.500 4.460 0.002 0.000 0.281 932 C C 2.441 177.086 174.990 -0.575 0.000 1.250 932 C CA 1.085 59.656 59.018 -0.744 0.000 1.717 932 C CB -1.684 25.224 27.740 -1.386 0.000 2.082 932 C HN 0.669 nan 8.230 nan 0.000 0.472 933 L N 1.007 121.714 121.223 -0.861 0.000 2.043 933 L HA -0.167 4.175 4.340 0.002 0.000 0.212 933 L C 2.556 179.100 176.870 -0.542 0.000 1.075 933 L CA 1.758 56.002 54.840 -0.993 0.000 0.752 933 L CB -1.066 39.830 42.059 -1.940 0.000 0.891 933 L HN 0.288 nan 8.230 nan 0.000 0.432 934 V N -0.251 119.478 119.914 -0.307 0.000 2.214 934 V HA -0.339 3.783 4.120 0.002 0.000 0.247 934 V C 2.735 178.819 176.094 -0.016 0.000 1.051 934 V CA 2.011 64.306 62.300 -0.008 0.000 1.003 934 V CB -0.622 31.195 31.823 -0.009 0.000 0.635 934 V HN 0.422 nan 8.190 nan 0.000 0.447 935 R N -0.664 119.807 120.500 -0.049 0.000 2.113 935 R HA -0.236 4.106 4.340 0.002 0.000 0.244 935 R C 2.222 178.520 176.300 -0.004 0.000 1.142 935 R CA 2.086 58.180 56.100 -0.009 0.000 0.953 935 R CB -1.020 29.292 30.300 0.020 0.000 0.860 935 R HN 0.422 nan 8.270 nan 0.000 0.438 936 L N 1.672 122.841 121.223 -0.089 0.000 1.956 936 L HA -0.248 4.093 4.340 0.002 0.000 0.216 936 L C 2.104 179.016 176.870 0.070 0.000 1.073 936 L CA 2.351 57.136 54.840 -0.091 0.000 0.762 936 L CB -0.804 41.036 42.059 -0.365 0.000 0.889 936 L HN 0.115 nan 8.230 nan 0.000 0.433 937 D N -0.622 119.843 120.400 0.109 0.000 2.170 937 D HA -0.295 4.347 4.640 0.002 0.000 0.193 937 D C 2.044 178.527 176.300 0.304 0.000 1.004 937 D CA 1.787 55.980 54.000 0.323 0.000 0.860 937 D CB -0.237 40.772 40.800 0.348 0.000 0.931 937 D HN 0.524 nan 8.370 nan 0.000 0.448 938 A N 0.081 123.021 122.820 0.200 0.000 1.892 938 A HA -0.215 4.107 4.320 0.002 0.000 0.218 938 A C 2.219 179.901 177.584 0.164 0.000 1.188 938 A CA 2.481 54.617 52.037 0.165 0.000 0.631 938 A CB -0.548 18.512 19.000 0.100 0.000 0.822 938 A HN 0.287 nan 8.150 nan 0.000 0.447 939 M N -1.943 117.758 119.600 0.168 0.000 2.254 939 M HA 0.031 4.513 4.480 0.002 0.000 0.265 939 M C 1.971 178.422 176.300 0.252 0.000 1.066 939 M CA 0.777 56.185 55.300 0.180 0.000 1.123 939 M CB -1.570 31.122 32.600 0.155 0.000 1.388 939 M HN 0.475 nan 8.290 nan 0.000 0.425 940 F N 1.494 121.541 119.950 0.161 0.000 2.234 940 F HA -0.114 4.414 4.527 0.002 0.000 0.299 940 F C 2.359 178.274 175.800 0.192 0.000 1.087 940 F CA 1.460 59.564 58.000 0.173 0.000 1.340 940 F CB -0.175 38.956 39.000 0.220 0.000 1.031 940 F HN 0.070 nan 8.300 nan 0.000 0.500 941 R N -0.421 120.145 120.500 0.109 0.000 2.066 941 R HA 0.055 4.397 4.340 0.002 0.000 0.224 941 R C 2.486 178.803 176.300 0.027 0.000 1.122 941 R CA 0.973 57.092 56.100 0.031 0.000 0.974 941 R CB -0.877 29.488 30.300 0.109 0.000 0.871 941 R HN 0.261 nan 8.270 nan 0.000 0.435 942 A N 0.897 123.759 122.820 0.071 0.000 1.948 942 A HA -0.237 4.084 4.320 0.002 0.000 0.220 942 A C 1.928 179.529 177.584 0.029 0.000 1.177 942 A CA 1.416 53.482 52.037 0.047 0.000 0.636 942 A CB -0.630 18.407 19.000 0.062 0.000 0.815 942 A HN 0.360 nan 8.150 nan 0.000 0.449 943 F N 0.270 120.183 119.950 -0.061 0.000 2.163 943 F HA -0.035 4.493 4.527 0.002 0.000 0.297 943 F C 2.134 177.857 175.800 -0.129 0.000 1.094 943 F CA 1.650 59.603 58.000 -0.078 0.000 1.290 943 F CB -0.034 38.915 39.000 -0.085 0.000 1.017 943 F HN -0.001 nan 8.300 nan 0.000 0.483 944 K N 0.177 120.629 120.400 0.087 0.000 2.097 944 K HA -0.100 4.221 4.320 0.002 0.000 0.206 944 K C 2.298 178.882 176.600 -0.026 0.000 1.049 944 K CA 1.363 57.646 56.287 -0.007 0.000 0.933 944 K CB -0.741 31.675 32.500 -0.139 0.000 0.717 944 K HN 0.244 nan 8.250 nan 0.000 0.442 945 S N 1.457 117.133 115.700 -0.041 0.000 2.338 945 S HA -0.009 4.463 4.470 0.002 0.000 0.218 945 S C 1.997 176.547 174.600 -0.082 0.000 1.032 945 S CA 0.782 58.952 58.200 -0.050 0.000 0.999 945 S CB -0.231 62.946 63.200 -0.038 0.000 0.905 945 S HN 0.210 nan 8.310 nan 0.000 0.439 946 L N 1.067 122.211 121.223 -0.132 0.000 2.349 946 L HA -0.087 4.254 4.340 0.002 0.000 0.220 946 L C 0.562 177.315 176.870 -0.195 0.000 1.130 946 L CA 0.763 55.498 54.840 -0.174 0.000 0.791 946 L CB -0.442 41.471 42.059 -0.243 0.000 0.918 946 L HN 0.234 nan 8.230 nan 0.000 0.444 947 D N 0.019 120.307 120.400 -0.186 0.000 2.514 947 D HA 0.085 4.727 4.640 0.002 0.000 0.267 947 D C 1.281 177.558 176.300 -0.038 0.000 1.165 947 D CA -0.286 53.644 54.000 -0.117 0.000 0.958 947 D CB 0.613 41.368 40.800 -0.074 0.000 0.992 947 D HN 0.154 nan 8.370 nan 0.000 0.506 948 K N 1.319 121.696 120.400 -0.039 0.000 2.009 948 K HA -0.177 4.144 4.320 0.002 0.000 0.210 948 K C 0.597 177.195 176.600 -0.004 0.000 1.049 948 K CA 1.062 57.337 56.287 -0.020 0.000 0.929 948 K CB -0.072 32.415 32.500 -0.022 0.000 0.714 948 K HN 0.104 nan 8.250 nan 0.000 0.440 949 D N 0.436 120.835 120.400 -0.001 0.000 2.087 949 D HA -0.034 4.607 4.640 0.002 0.000 0.203 949 D C 1.406 177.720 176.300 0.022 0.000 0.976 949 D CA 2.041 56.046 54.000 0.009 0.000 0.865 949 D CB -0.412 40.393 40.800 0.008 0.000 1.005 949 D HN 0.591 nan 8.370 nan 0.000 0.449 950 G N -0.926 107.894 108.800 0.034 0.000 4.207 950 G HA2 -0.109 3.852 3.960 0.002 0.000 0.222 950 G HA3 -0.109 3.852 3.960 0.002 0.000 0.222 950 G C 0.445 175.385 174.900 0.067 0.000 0.850 950 G CA 0.473 45.605 45.100 0.055 0.000 1.149 950 G HN 0.342 nan 8.290 nan 0.000 0.751 951 T N -0.909 113.682 114.554 0.062 0.000 3.722 951 T HA 0.374 4.725 4.350 0.002 0.000 0.247 951 T C 1.948 176.713 174.700 0.109 0.000 1.004 951 T CA 0.889 63.028 62.100 0.065 0.000 0.947 951 T CB -0.588 68.307 68.868 0.045 0.000 1.114 951 T HN 1.715 nan 8.240 nan 0.000 0.633 952 G N 1.183 110.066 108.800 0.139 0.000 2.485 952 G HA2 -0.299 3.662 3.960 0.002 0.000 0.320 952 G HA3 -0.299 3.662 3.960 0.002 0.000 0.320 952 G C -0.121 174.950 174.900 0.284 0.000 0.882 952 G CA 0.963 46.170 45.100 0.178 0.000 0.878 952 G HN 0.989 nan 8.290 nan 0.000 0.509 953 Q N -0.748 119.259 119.800 0.346 0.000 2.371 953 Q HA 0.443 4.784 4.340 0.002 0.000 0.244 953 Q C -0.085 175.953 176.000 0.065 0.000 0.882 953 Q CA -1.161 54.833 55.803 0.319 0.000 0.866 953 Q CB 0.958 29.785 28.738 0.148 0.000 1.399 953 Q HN 0.501 nan 8.270 nan 0.000 0.432 954 I N 0.373 120.821 120.570 -0.204 0.000 3.156 954 I HA 0.587 4.759 4.170 0.002 0.000 0.306 954 I C -0.499 175.528 176.117 -0.150 0.000 1.048 954 I CA -0.203 60.848 61.300 -0.415 0.000 1.207 954 I CB 0.996 38.482 38.000 -0.857 0.000 1.456 954 I HN 0.734 nan 8.210 nan 0.000 0.616 955 Q N 1.828 121.554 119.800 -0.124 0.000 2.313 955 Q HA 0.679 5.020 4.340 0.002 0.000 0.260 955 Q C -1.932 174.046 176.000 -0.037 0.000 0.972 955 Q CA -0.824 54.945 55.803 -0.056 0.000 0.886 955 Q CB 2.144 30.856 28.738 -0.043 0.000 1.373 955 Q HN 1.009 nan 8.270 nan 0.000 0.416 956 V N 1.369 121.280 119.914 -0.004 0.000 2.914 956 V HA 0.718 4.840 4.120 0.002 0.000 0.314 956 V C -0.715 175.392 176.094 0.022 0.000 1.084 956 V CA -0.865 61.455 62.300 0.032 0.000 0.963 956 V CB 1.867 33.766 31.823 0.126 0.000 1.025 956 V HN 0.947 nan 8.190 nan 0.000 0.432 957 N N 3.033 121.754 118.700 0.034 0.000 2.458 957 N HA 0.220 4.961 4.740 0.002 0.000 0.271 957 N C 0.881 176.434 175.510 0.072 0.000 1.210 957 N CA -0.730 52.334 53.050 0.024 0.000 0.978 957 N CB 1.499 39.995 38.487 0.016 0.000 1.206 957 N HN 0.660 nan 8.380 nan 0.000 0.536 958 I N 0.370 120.974 120.570 0.056 0.000 2.194 958 I HA -0.285 3.886 4.170 0.002 0.000 0.246 958 I C 2.282 178.505 176.117 0.178 0.000 1.093 958 I CA 1.663 63.034 61.300 0.118 0.000 1.355 958 I CB -0.723 37.316 38.000 0.066 0.000 1.046 958 I HN 0.727 nan 8.210 nan 0.000 0.413 959 Q N 0.247 120.110 119.800 0.104 0.000 2.079 959 Q HA -0.243 4.099 4.340 0.002 0.000 0.200 959 Q C 2.089 178.141 176.000 0.087 0.000 0.974 959 Q CA 1.788 57.638 55.803 0.079 0.000 0.840 959 Q CB -0.004 28.757 28.738 0.040 0.000 0.898 959 Q HN 0.509 nan 8.270 nan 0.000 0.430 960 E N -0.059 120.197 120.200 0.093 0.000 2.058 960 E HA -0.224 4.127 4.350 0.002 0.000 0.194 960 E C 1.511 178.197 176.600 0.143 0.000 0.997 960 E CA 1.279 57.732 56.400 0.087 0.000 0.801 960 E CB -0.347 29.398 29.700 0.075 0.000 0.746 960 E HN 0.534 nan 8.360 nan 0.000 0.450 961 W N 1.464 122.761 121.300 -0.006 0.000 2.309 961 W HA -0.243 4.420 4.660 0.004 0.000 0.326 961 W C 1.709 178.236 176.519 0.014 0.000 1.222 961 W CA 1.266 58.613 57.345 0.004 0.000 1.237 961 W CB -0.617 28.845 29.460 0.003 0.000 1.180 961 W HN 0.046 nan 8.180 nan 0.000 0.456 962 L N 0.914 122.176 121.223 0.065 0.000 2.283 962 L HA -0.322 4.020 4.340 0.002 0.000 0.217 962 L C 2.697 179.502 176.870 -0.109 0.000 1.104 962 L CA 1.534 56.323 54.840 -0.086 0.000 0.772 962 L CB -0.877 41.217 42.059 0.058 0.000 0.899 962 L HN 0.313 nan 8.230 nan 0.000 0.439 963 Q N -0.261 119.505 119.800 -0.057 0.000 2.008 963 Q HA -0.133 4.208 4.340 0.002 0.000 0.196 963 Q C 2.429 178.402 176.000 -0.045 0.000 0.973 963 Q CA 1.035 56.814 55.803 -0.039 0.000 0.826 963 Q CB -0.142 28.583 28.738 -0.022 0.000 0.894 963 Q HN 0.469 nan 8.270 nan 0.000 0.439 964 L N 0.712 121.887 121.223 -0.080 0.000 1.997 964 L HA -0.274 4.067 4.340 0.002 0.000 0.216 964 L C 2.852 179.625 176.870 -0.161 0.000 1.074 964 L CA 2.007 56.794 54.840 -0.089 0.000 0.763 964 L CB -1.057 40.942 42.059 -0.101 0.000 0.890 964 L HN 0.447 nan 8.230 nan 0.000 0.434 965 T N -3.491 110.846 114.554 -0.361 0.000 2.777 965 T HA -0.192 4.159 4.350 0.002 0.000 0.266 965 T C 1.852 176.415 174.700 -0.228 0.000 1.040 965 T CA 1.054 62.897 62.100 -0.428 0.000 1.141 965 T CB -0.203 68.162 68.868 -0.839 0.000 0.868 965 T HN 0.061 nan 8.240 nan 0.000 0.444 966 M N -0.050 119.457 119.600 -0.156 0.000 2.254 966 M HA 0.189 4.671 4.480 0.002 0.000 0.265 966 M C 0.542 176.871 176.300 0.049 0.000 1.066 966 M CA 0.734 56.006 55.300 -0.048 0.000 1.123 966 M CB -0.861 31.730 32.600 -0.016 0.000 1.388 966 M HN 0.297 nan 8.290 nan 0.000 0.425 967 Y N 2.077 122.323 120.300 -0.090 0.000 2.817 967 Y HA 0.288 4.837 4.550 -0.002 0.000 0.339 967 Y C 0.149 176.017 175.900 -0.053 0.000 1.281 967 Y CA -1.078 56.987 58.100 -0.059 0.000 1.564 967 Y CB -0.349 38.083 38.460 -0.046 0.000 1.628 967 Y HN 0.119 nan 8.280 nan 0.000 0.489 968 S N 0.000 115.581 115.700 -0.198 0.000 2.498 968 S HA 0.000 4.471 4.470 0.002 0.000 0.327 968 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 968 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 968 S HN 0.000 nan 8.310 nan 0.000 0.517