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 2x36_1_A DATA FIRST_RESID 756 DATA SEQUENCE MYDVTPPGVV MGLAWTAMGG STLFVETSLR RPQXXXXXXX XDGSLEVTGQ DATA SEQUENCE LGEVMKESAR IAYTFARAFL MQHAPANDYL VTSHIHLHVP EGATPKDGPS DATA SEQUENCE AGCTIVTALL SLAMGRPVRQ NLAMTGEVSL TGKILPVGGI KEKTIAAKRA DATA SEQUENCE GVTCIVLPAE NKKDFYDLAA FITEGLEVHF VEHYREIFDI AFPDEQAE 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 756 M HA 0.000 nan 4.480 nan 0.000 0.227 756 M C 0.000 175.855 176.300 -0.741 0.000 1.140 756 M CA 0.000 54.843 55.300 -0.762 0.000 0.988 756 M CB 0.000 31.868 32.600 -1.221 0.000 1.302 757 Y N 0.723 120.737 120.300 -0.476 0.000 2.524 757 Y HA 0.323 4.871 4.550 -0.003 0.000 0.344 757 Y C -0.000 175.946 175.900 0.077 0.000 1.012 757 Y CA -0.459 57.590 58.100 -0.086 0.000 1.068 757 Y CB 1.611 40.118 38.460 0.078 0.000 1.249 757 Y HN 0.188 nan 8.280 nan 0.000 0.468 758 D N 0.060 120.600 120.400 0.235 0.000 2.431 758 D HA 0.106 4.744 4.640 -0.004 0.000 0.235 758 D C -0.697 175.704 176.300 0.167 0.000 0.980 758 D CA 0.736 54.839 54.000 0.171 0.000 0.912 758 D CB 0.598 41.458 40.800 0.099 0.000 1.056 758 D HN 0.105 nan 8.370 nan 0.000 0.494 759 V N 1.628 121.644 119.914 0.170 0.000 2.417 759 V HA 0.367 4.485 4.120 -0.004 0.000 0.291 759 V C 0.043 176.180 176.094 0.072 0.000 1.024 759 V CA -0.846 61.517 62.300 0.105 0.000 0.861 759 V CB 1.511 33.371 31.823 0.062 0.000 0.985 759 V HN 0.170 nan 8.190 nan 0.000 0.436 760 T N 4.350 118.892 114.554 -0.021 0.000 2.845 760 T HA 0.574 4.922 4.350 -0.004 0.000 0.288 760 T C -2.178 172.384 174.700 -0.231 0.000 0.980 760 T CA -1.555 60.412 62.100 -0.222 0.000 1.071 760 T CB 1.717 70.528 68.868 -0.096 0.000 0.941 760 T HN 0.497 nan 8.240 nan 0.000 0.487 761 P HA 0.431 nan 4.420 nan 0.000 0.289 761 P C -2.772 174.460 177.300 -0.112 0.000 1.299 761 P CA -1.834 61.154 63.100 -0.187 0.000 0.766 761 P CB -0.711 30.864 31.700 -0.208 0.000 1.226 762 P HA 0.150 nan 4.420 nan 0.000 0.274 762 P C 0.827 178.130 177.300 0.005 0.000 1.237 762 P CA 0.707 63.807 63.100 0.000 0.000 0.793 762 P CB -0.108 31.594 31.700 0.004 0.000 0.977 763 G N -0.645 108.181 108.800 0.043 0.000 2.189 763 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.267 763 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.267 763 G C -0.176 174.762 174.900 0.063 0.000 0.975 763 G CA 0.161 45.299 45.100 0.064 0.000 0.644 763 G HN 0.521 nan 8.290 nan 0.000 0.537 764 V N 0.273 120.204 119.914 0.028 0.000 2.531 764 V HA 0.732 4.849 4.120 -0.004 0.000 0.301 764 V C -0.096 176.006 176.094 0.013 0.000 1.034 764 V CA -0.769 61.554 62.300 0.037 0.000 0.865 764 V CB 2.041 33.842 31.823 -0.037 0.000 0.995 764 V HN 0.386 nan 8.190 nan 0.000 0.424 765 V N 4.861 124.777 119.914 0.004 0.000 2.760 765 V HA 0.454 4.572 4.120 -0.004 0.000 0.309 765 V C -0.109 175.828 176.094 -0.263 0.000 1.077 765 V CA -0.668 61.568 62.300 -0.107 0.000 0.910 765 V CB 2.339 34.130 31.823 -0.054 0.000 1.008 765 V HN 0.824 nan 8.190 nan 0.000 0.424 766 M N 3.356 122.692 119.600 -0.440 0.000 2.227 766 M HA 0.443 4.921 4.480 -0.004 0.000 0.349 766 M C 0.557 176.673 176.300 -0.306 0.000 1.443 766 M CA 0.364 55.307 55.300 -0.595 0.000 1.110 766 M CB 0.740 33.011 32.600 -0.549 0.000 1.773 766 M HN 0.863 nan 8.290 nan 0.000 0.463 767 G N 4.177 112.836 108.800 -0.235 0.000 2.524 767 G HA2 0.723 4.681 3.960 -0.004 0.000 0.310 767 G HA3 0.723 4.681 3.960 -0.004 0.000 0.310 767 G C -1.293 173.559 174.900 -0.079 0.000 1.279 767 G CA -0.738 44.291 45.100 -0.119 0.000 0.974 767 G HN 0.650 nan 8.290 nan 0.000 0.484 768 L N 1.410 122.603 121.223 -0.050 0.000 2.287 768 L HA 0.686 5.024 4.340 -0.004 0.000 0.287 768 L C 0.452 177.337 176.870 0.025 0.000 1.022 768 L CA -0.753 54.075 54.840 -0.019 0.000 0.814 768 L CB 1.730 43.768 42.059 -0.036 0.000 1.217 768 L HN 0.629 nan 8.230 nan 0.000 0.420 769 A N 2.828 125.683 122.820 0.059 0.000 2.355 769 A HA 0.575 4.893 4.320 -0.004 0.000 0.324 769 A C -1.737 175.967 177.584 0.200 0.000 1.117 769 A CA -0.427 51.676 52.037 0.110 0.000 0.785 769 A CB 1.237 20.289 19.000 0.086 0.000 1.254 769 A HN 0.705 nan 8.150 nan 0.000 0.453 770 W N 3.471 124.770 121.300 -0.001 0.000 2.311 770 W HA 0.511 5.168 4.660 -0.004 0.000 0.317 770 W C 0.186 176.707 176.519 0.005 0.000 1.065 770 W CA -0.480 56.867 57.345 0.002 0.000 1.364 770 W CB 0.786 30.247 29.460 0.000 0.000 1.233 770 W HN 0.860 nan 8.180 nan 0.000 0.409 771 T N 1.597 116.246 114.554 0.159 0.000 2.937 771 T HA 0.649 4.997 4.350 -0.004 0.000 0.283 771 T C 1.215 175.861 174.700 -0.090 0.000 1.012 771 T CA -0.105 61.990 62.100 -0.009 0.000 0.997 771 T CB 1.442 70.337 68.868 0.045 0.000 1.136 771 T HN 0.403 nan 8.240 nan 0.000 0.551 772 A N 0.569 123.334 122.820 -0.092 0.000 1.873 772 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 772 A C 2.252 179.828 177.584 -0.013 0.000 1.193 772 A CA 2.018 54.008 52.037 -0.079 0.000 0.629 772 A CB -1.097 17.869 19.000 -0.057 0.000 0.826 772 A HN 0.733 nan 8.150 nan 0.000 0.447 773 M N -1.853 117.758 119.600 0.019 0.000 2.319 773 M HA 0.187 4.665 4.480 -0.004 0.000 0.265 773 M C 1.294 177.642 176.300 0.081 0.000 1.068 773 M CA 1.192 56.519 55.300 0.044 0.000 1.118 773 M CB -0.131 32.493 32.600 0.040 0.000 1.395 773 M HN 0.653 nan 8.290 nan 0.000 0.435 774 G N -2.193 106.681 108.800 0.123 0.000 2.419 774 G HA2 0.383 4.340 3.960 -0.004 0.000 0.061 774 G HA3 0.383 4.340 3.960 -0.004 0.000 0.061 774 G C -0.386 174.652 174.900 0.230 0.000 0.907 774 G CA -0.419 44.784 45.100 0.172 0.000 1.174 774 G HN 0.490 nan 8.290 nan 0.000 0.468 775 G N -0.683 108.206 108.800 0.149 0.000 2.600 775 G HA2 0.700 4.658 3.960 -0.004 0.000 0.303 775 G HA3 0.700 4.658 3.960 -0.004 0.000 0.303 775 G C -0.953 174.005 174.900 0.098 0.000 1.253 775 G CA 0.384 45.565 45.100 0.135 0.000 0.974 775 G HN 1.374 nan 8.290 nan 0.000 0.483 776 S N -0.789 114.966 115.700 0.091 0.000 2.535 776 S HA 0.572 5.039 4.470 -0.004 0.000 0.272 776 S C -0.371 174.272 174.600 0.071 0.000 1.149 776 S CA -0.768 57.481 58.200 0.081 0.000 0.888 776 S CB 1.667 64.918 63.200 0.085 0.000 1.110 776 S HN 1.123 nan 8.310 nan 0.000 0.463 777 T N 0.665 115.265 114.554 0.077 0.000 2.771 777 T HA 0.724 5.072 4.350 -0.004 0.000 0.291 777 T C -0.592 174.178 174.700 0.117 0.000 0.954 777 T CA -0.569 61.562 62.100 0.050 0.000 1.045 777 T CB 0.182 69.073 68.868 0.039 0.000 0.917 777 T HN 0.237 nan 8.240 nan 0.000 0.484 778 L N 3.002 124.263 121.223 0.063 0.000 2.346 778 L HA 0.567 4.905 4.340 -0.004 0.000 0.274 778 L C -0.615 176.310 176.870 0.092 0.000 1.007 778 L CA -0.981 53.951 54.840 0.154 0.000 0.818 778 L CB 1.553 43.664 42.059 0.087 0.000 1.284 778 L HN 0.732 nan 8.230 nan 0.000 0.424 779 F N 2.449 122.444 119.950 0.075 0.000 2.391 779 F HA 0.413 4.938 4.527 -0.003 0.000 0.359 779 F C 0.325 176.180 175.800 0.093 0.000 1.122 779 F CA -0.891 57.167 58.000 0.097 0.000 1.120 779 F CB 1.282 40.376 39.000 0.156 0.000 1.142 779 F HN 0.038 nan 8.300 nan 0.000 0.483 780 V N 4.036 124.031 119.914 0.135 0.000 2.530 780 V HA 0.154 4.272 4.120 -0.004 0.000 0.282 780 V C -0.042 176.155 176.094 0.172 0.000 1.048 780 V CA -0.332 62.042 62.300 0.123 0.000 0.997 780 V CB 1.105 32.965 31.823 0.062 0.000 0.987 780 V HN 0.720 nan 8.190 nan 0.000 0.477 781 E N 2.214 122.528 120.200 0.190 0.000 2.238 781 E HA 0.664 5.011 4.350 -0.004 0.000 0.267 781 E C -0.681 176.009 176.600 0.150 0.000 0.887 781 E CA -0.647 55.859 56.400 0.176 0.000 0.769 781 E CB 2.391 32.212 29.700 0.202 0.000 1.187 781 E HN 0.823 nan 8.360 nan 0.000 0.416 782 T N -1.035 113.592 114.554 0.122 0.000 2.900 782 T HA 0.739 5.087 4.350 -0.004 0.000 0.295 782 T C -0.499 174.268 174.700 0.111 0.000 1.044 782 T CA -0.801 61.376 62.100 0.129 0.000 0.995 782 T CB 1.703 70.653 68.868 0.136 0.000 1.072 782 T HN 0.444 nan 8.240 nan 0.000 0.473 783 S N 1.843 117.620 115.700 0.129 0.000 2.611 783 S HA 0.595 5.062 4.470 -0.004 0.000 0.268 783 S C -1.309 173.382 174.600 0.152 0.000 1.156 783 S CA -1.110 57.163 58.200 0.122 0.000 0.817 783 S CB 0.604 63.844 63.200 0.067 0.000 1.122 783 S HN 0.854 nan 8.310 nan 0.000 0.466 784 L N 1.802 123.111 121.223 0.143 0.000 2.464 784 L HA 0.544 4.881 4.340 -0.004 0.000 0.264 784 L C 1.398 178.335 176.870 0.112 0.000 1.199 784 L CA -0.327 54.587 54.840 0.125 0.000 0.818 784 L CB 0.497 42.616 42.059 0.100 0.000 1.102 784 L HN 0.968 nan 8.230 nan 0.000 0.473 785 R N -0.322 120.246 120.500 0.113 0.000 2.544 785 R HA 0.374 4.712 4.340 -0.004 0.000 0.303 785 R C 0.044 176.376 176.300 0.053 0.000 0.939 785 R CA -0.460 55.696 56.100 0.092 0.000 1.102 785 R CB 0.479 30.852 30.300 0.121 0.000 1.440 785 R HN 0.393 nan 8.270 nan 0.000 0.532 786 R N 1.067 121.603 120.500 0.059 0.000 2.808 786 R HA 0.493 4.831 4.340 -0.004 0.000 0.272 786 R C -2.825 173.509 176.300 0.057 0.000 0.995 786 R CA -1.993 54.123 56.100 0.027 0.000 0.917 786 R CB 2.138 32.412 30.300 -0.043 0.000 1.217 786 R HN -0.004 nan 8.270 nan 0.000 0.471 787 P HA 0.181 nan 4.420 nan 0.000 0.285 787 P C -1.185 176.138 177.300 0.039 0.000 1.280 787 P CA -0.486 62.635 63.100 0.035 0.000 0.862 787 P CB 1.138 32.852 31.700 0.025 0.000 1.153 798 G N 0.212 108.890 108.800 -0.204 0.000 2.653 798 G HA2 0.572 4.529 3.960 -0.004 0.000 0.265 798 G HA3 0.572 4.529 3.960 -0.004 0.000 0.265 798 G C -0.336 174.503 174.900 -0.101 0.000 1.237 798 G CA 0.229 45.106 45.100 -0.371 0.000 0.946 798 G HN 0.714 nan 8.290 nan 0.000 0.522 799 S N -1.868 113.812 115.700 -0.034 0.000 2.615 799 S HA 0.625 5.093 4.470 -0.004 0.000 0.269 799 S C -1.611 172.994 174.600 0.008 0.000 1.161 799 S CA -0.818 57.464 58.200 0.136 0.000 0.817 799 S CB 1.857 65.198 63.200 0.235 0.000 1.131 799 S HN 0.965 nan 8.310 nan 0.000 0.467 800 L N 1.233 122.351 121.223 -0.175 0.000 2.381 800 L HA 0.668 5.005 4.340 -0.004 0.000 0.274 800 L C -0.606 176.133 176.870 -0.217 0.000 0.988 800 L CA -0.157 54.464 54.840 -0.366 0.000 0.824 800 L CB 1.669 43.151 42.059 -0.962 0.000 1.263 800 L HN 0.986 nan 8.230 nan 0.000 0.410 801 E N 3.745 123.828 120.200 -0.196 0.000 2.179 801 E HA 0.671 5.019 4.350 -0.004 0.000 0.275 801 E C -1.750 174.652 176.600 -0.331 0.000 0.945 801 E CA -0.729 55.511 56.400 -0.267 0.000 0.792 801 E CB 1.795 31.287 29.700 -0.347 0.000 1.125 801 E HN 0.475 nan 8.360 nan 0.000 0.397 802 V N 3.591 123.360 119.914 -0.242 0.000 2.540 802 V HA 0.463 4.581 4.120 -0.004 0.000 0.302 802 V C -0.113 175.964 176.094 -0.030 0.000 1.035 802 V CA -0.575 61.664 62.300 -0.102 0.000 0.873 802 V CB 1.693 33.481 31.823 -0.058 0.000 0.992 802 V HN 0.914 nan 8.190 nan 0.000 0.428 803 T N -0.206 114.450 114.554 0.170 0.000 2.887 803 T HA 0.838 5.185 4.350 -0.004 0.000 0.292 803 T C 0.471 175.290 174.700 0.199 0.000 1.087 803 T CA -0.167 62.094 62.100 0.269 0.000 1.009 803 T CB 2.080 71.239 68.868 0.485 0.000 1.203 803 T HN 1.568 nan 8.240 nan 0.000 0.518 804 G N -0.104 108.791 108.800 0.158 0.000 2.321 804 G HA2 0.040 3.998 3.960 -0.004 0.000 0.174 804 G HA3 0.040 3.998 3.960 -0.004 0.000 0.174 804 G C 0.061 174.979 174.900 0.029 0.000 1.008 804 G CA 0.111 45.205 45.100 -0.010 0.000 0.739 804 G HN 1.117 nan 8.290 nan 0.000 0.502 805 Q N -0.770 119.063 119.800 0.055 0.000 2.459 805 Q HA -0.133 4.205 4.340 -0.004 0.000 0.314 805 Q C 0.118 176.126 176.000 0.013 0.000 1.432 805 Q CA 0.732 56.556 55.803 0.035 0.000 0.823 805 Q CB -1.569 27.191 28.738 0.037 0.000 1.124 805 Q HN 0.730 nan 8.270 nan 0.000 0.392 806 L N 0.093 121.321 121.223 0.008 0.000 2.312 806 L HA 0.666 5.004 4.340 -0.004 0.000 0.281 806 L C 1.418 178.288 176.870 -0.000 0.000 1.070 806 L CA -0.266 54.573 54.840 -0.001 0.000 0.805 806 L CB 1.142 43.198 42.059 -0.004 0.000 1.174 806 L HN 0.361 nan 8.230 nan 0.000 0.434 807 G N 0.734 109.532 108.800 -0.003 0.000 2.651 807 G HA2 0.068 4.026 3.960 -0.004 0.000 0.260 807 G HA3 0.068 4.026 3.960 -0.004 0.000 0.260 807 G C 0.562 175.462 174.900 -0.001 0.000 1.216 807 G CA -0.230 44.868 45.100 -0.003 0.000 0.913 807 G HN 0.753 nan 8.290 nan 0.000 0.535 808 E N -1.010 119.190 120.200 -0.000 0.000 2.153 808 E HA -0.120 4.228 4.350 -0.004 0.000 0.194 808 E C 2.611 179.214 176.600 0.004 0.000 0.988 808 E CA 0.782 57.183 56.400 0.003 0.000 0.811 808 E CB -0.177 29.525 29.700 0.003 0.000 0.746 808 E HN 0.196 nan 8.360 nan 0.000 0.466 809 V N 0.219 120.134 119.914 0.003 0.000 2.343 809 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 809 V C 2.265 178.363 176.094 0.006 0.000 1.051 809 V CA 1.824 64.127 62.300 0.005 0.000 1.036 809 V CB -0.414 31.410 31.823 0.001 0.000 0.654 809 V HN 0.352 nan 8.190 nan 0.000 0.451 810 M N -0.237 119.365 119.600 0.003 0.000 2.175 810 M HA -0.098 4.380 4.480 -0.004 0.000 0.264 810 M C 1.987 178.291 176.300 0.006 0.000 1.063 810 M CA 1.602 56.904 55.300 0.003 0.000 1.119 810 M CB -0.739 31.859 32.600 -0.003 0.000 1.377 810 M HN 0.217 nan 8.290 nan 0.000 0.415 811 K N -0.841 119.561 120.400 0.004 0.000 2.097 811 K HA -0.200 4.118 4.320 -0.004 0.000 0.206 811 K C 1.943 178.552 176.600 0.015 0.000 1.049 811 K CA 1.501 57.791 56.287 0.005 0.000 0.933 811 K CB -0.226 32.275 32.500 0.002 0.000 0.717 811 K HN 0.219 nan 8.250 nan 0.000 0.442 812 E N 0.999 121.210 120.200 0.018 0.000 2.107 812 E HA -0.111 4.236 4.350 -0.004 0.000 0.191 812 E C 1.975 178.596 176.600 0.034 0.000 0.982 812 E CA 1.069 57.486 56.400 0.027 0.000 0.809 812 E CB -0.175 29.539 29.700 0.023 0.000 0.756 812 E HN 0.082 nan 8.360 nan 0.000 0.459 813 S N -0.736 114.980 115.700 0.026 0.000 2.382 813 S HA -0.142 4.325 4.470 -0.004 0.000 0.228 813 S C 1.990 176.614 174.600 0.042 0.000 1.027 813 S CA 1.367 59.584 58.200 0.028 0.000 0.991 813 S CB -0.447 62.765 63.200 0.020 0.000 0.823 813 S HN 0.433 nan 8.310 nan 0.000 0.469 814 A N 1.367 124.210 122.820 0.038 0.000 1.930 814 A HA -0.029 4.288 4.320 -0.004 0.000 0.217 814 A C 2.206 179.843 177.584 0.088 0.000 1.175 814 A CA 1.302 53.367 52.037 0.047 0.000 0.627 814 A CB -0.548 18.462 19.000 0.018 0.000 0.815 814 A HN 0.585 nan 8.150 nan 0.000 0.443 815 R N -0.612 119.943 120.500 0.090 0.000 2.096 815 R HA -0.045 4.293 4.340 -0.004 0.000 0.235 815 R C 1.938 178.337 176.300 0.165 0.000 1.127 815 R CA 1.526 57.721 56.100 0.157 0.000 0.968 815 R CB -0.452 29.919 30.300 0.118 0.000 0.861 815 R HN 0.582 nan 8.270 nan 0.000 0.440 816 I N 0.316 120.952 120.570 0.109 0.000 2.226 816 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 816 I C 2.540 178.734 176.117 0.127 0.000 1.100 816 I CA 1.330 62.688 61.300 0.095 0.000 1.374 816 I CB -0.344 37.688 38.000 0.052 0.000 1.057 816 I HN 0.216 nan 8.210 nan 0.000 0.413 817 A N -0.089 122.807 122.820 0.127 0.000 1.898 817 A HA -0.270 4.048 4.320 -0.004 0.000 0.216 817 A C 2.303 180.014 177.584 0.213 0.000 1.181 817 A CA 1.374 53.498 52.037 0.145 0.000 0.620 817 A CB -1.077 17.990 19.000 0.112 0.000 0.819 817 A HN 0.534 nan 8.150 nan 0.000 0.442 818 Y N 1.004 121.341 120.300 0.062 0.000 2.070 818 Y HA -0.269 4.280 4.550 -0.002 0.000 0.280 818 Y C 2.788 178.717 175.900 0.049 0.000 1.148 818 Y CA 2.172 60.303 58.100 0.051 0.000 1.125 818 Y CB -0.394 38.092 38.460 0.043 0.000 0.975 818 Y HN 0.347 nan 8.280 nan 0.000 0.492 819 T N 0.876 115.453 114.554 0.038 0.000 2.665 819 T HA -0.301 4.047 4.350 -0.004 0.000 0.268 819 T C 1.486 176.181 174.700 -0.008 0.000 1.035 819 T CA 1.865 63.925 62.100 -0.068 0.000 1.151 819 T CB -0.851 68.029 68.868 0.020 0.000 0.862 819 T HN 0.499 nan 8.240 nan 0.000 0.438 820 F N 1.763 121.680 119.950 -0.055 0.000 2.146 820 F HA 0.029 4.550 4.527 -0.009 0.000 0.298 820 F C 2.490 178.243 175.800 -0.079 0.000 1.096 820 F CA 0.992 58.954 58.000 -0.062 0.000 1.275 820 F CB -0.414 38.537 39.000 -0.082 0.000 1.008 820 F HN 0.143 nan 8.300 nan 0.000 0.480 821 A N 0.685 123.478 122.820 -0.045 0.000 1.908 821 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 821 A C 2.221 179.706 177.584 -0.166 0.000 1.181 821 A CA 1.917 53.865 52.037 -0.148 0.000 0.627 821 A CB -0.757 18.240 19.000 -0.004 0.000 0.818 821 A HN 0.465 nan 8.150 nan 0.000 0.445 822 R N -0.606 119.786 120.500 -0.180 0.000 2.081 822 R HA -0.057 4.281 4.340 -0.004 0.000 0.235 822 R C 2.457 178.636 176.300 -0.201 0.000 1.131 822 R CA 1.254 57.236 56.100 -0.197 0.000 0.960 822 R CB -0.459 29.663 30.300 -0.297 0.000 0.856 822 R HN 0.515 nan 8.270 nan 0.000 0.436 823 A N 0.288 122.963 122.820 -0.242 0.000 1.933 823 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 823 A C 1.934 179.327 177.584 -0.318 0.000 1.175 823 A CA 1.036 52.923 52.037 -0.250 0.000 0.628 823 A CB -0.546 18.328 19.000 -0.210 0.000 0.814 823 A HN 0.403 nan 8.150 nan 0.000 0.444 824 F N -0.618 118.967 119.950 -0.609 0.000 2.325 824 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 824 F C 1.681 177.271 175.800 -0.349 0.000 1.090 824 F CA 1.139 58.776 58.000 -0.606 0.000 1.392 824 F CB 0.068 38.531 39.000 -0.895 0.000 1.053 824 F HN 0.200 nan 8.300 nan 0.000 0.521 825 L N -0.125 120.988 121.223 -0.184 0.000 2.127 825 L HA -0.033 4.305 4.340 -0.004 0.000 0.203 825 L C 2.244 179.006 176.870 -0.179 0.000 1.080 825 L CA 1.429 56.197 54.840 -0.120 0.000 0.768 825 L CB -0.765 41.275 42.059 -0.032 0.000 0.924 825 L HN 0.130 nan 8.230 nan 0.000 0.444 826 M N -0.913 118.581 119.600 -0.176 0.000 2.108 826 M HA -0.334 4.144 4.480 -0.004 0.000 0.257 826 M C 2.268 178.452 176.300 -0.193 0.000 1.071 826 M CA 2.131 57.334 55.300 -0.162 0.000 1.093 826 M CB -0.292 32.219 32.600 -0.149 0.000 1.345 826 M HN 0.481 nan 8.290 nan 0.000 0.403 827 Q N -1.275 118.365 119.800 -0.266 0.000 2.134 827 Q HA -0.167 4.170 4.340 -0.004 0.000 0.195 827 Q C 2.121 177.938 176.000 -0.306 0.000 0.958 827 Q CA 0.853 56.489 55.803 -0.278 0.000 0.840 827 Q CB -0.084 28.463 28.738 -0.318 0.000 0.918 827 Q HN 0.577 nan 8.270 nan 0.000 0.467 828 H N -0.894 117.847 119.070 -0.548 0.000 2.389 828 H HA 0.057 4.607 4.556 -0.009 0.000 0.299 828 H C -0.463 174.710 175.328 -0.258 0.000 1.081 828 H CA 1.301 57.050 56.048 -0.497 0.000 1.345 828 H CB 0.410 29.714 29.762 -0.764 0.000 1.393 828 H HN 0.225 nan 8.280 nan 0.000 0.520 829 A N 0.861 123.469 122.820 -0.354 0.000 3.127 829 A HA 0.330 4.648 4.320 -0.004 0.000 0.319 829 A C -2.198 175.279 177.584 -0.178 0.000 1.104 829 A CA -1.132 50.728 52.037 -0.295 0.000 0.802 829 A CB 0.645 19.526 19.000 -0.197 0.000 1.193 829 A HN 0.162 nan 8.150 nan 0.000 0.479 830 P HA -0.060 nan 4.420 nan 0.000 0.228 830 P C 1.377 178.622 177.300 -0.091 0.000 1.151 830 P CA 1.488 64.513 63.100 -0.125 0.000 0.770 830 P CB 0.377 32.006 31.700 -0.119 0.000 0.786 831 A N -1.254 121.515 122.820 -0.086 0.000 2.178 831 A HA -0.006 4.311 4.320 -0.004 0.000 0.211 831 A C 1.239 178.800 177.584 -0.039 0.000 1.157 831 A CA 0.290 52.292 52.037 -0.058 0.000 0.780 831 A CB -0.767 18.200 19.000 -0.055 0.000 0.828 831 A HN 0.103 nan 8.150 nan 0.000 0.476 832 N N 1.477 120.152 118.700 -0.042 0.000 2.420 832 N HA 0.100 4.838 4.740 -0.004 0.000 0.249 832 N C -0.519 175.000 175.510 0.015 0.000 1.033 832 N CA -0.082 52.966 53.050 -0.003 0.000 0.944 832 N CB 0.955 39.435 38.487 -0.011 0.000 1.113 832 N HN 0.372 nan 8.380 nan 0.000 0.502 833 D N 2.631 123.052 120.400 0.034 0.000 2.349 833 D HA -0.110 4.528 4.640 -0.004 0.000 0.214 833 D C 1.346 177.678 176.300 0.054 0.000 1.063 833 D CA -0.163 53.848 54.000 0.019 0.000 0.847 833 D CB -0.520 40.274 40.800 -0.010 0.000 0.933 833 D HN 0.590 nan 8.370 nan 0.000 0.513 834 Y N 1.024 121.308 120.300 -0.026 0.000 2.181 834 Y HA -0.281 4.267 4.550 -0.004 0.000 0.284 834 Y C 1.640 177.536 175.900 -0.006 0.000 1.179 834 Y CA 1.308 59.402 58.100 -0.011 0.000 1.179 834 Y CB 0.081 38.543 38.460 0.003 0.000 0.973 834 Y HN -0.052 nan 8.280 nan 0.000 0.519 835 L N -1.186 120.170 121.223 0.221 0.000 2.131 835 L HA -0.111 4.227 4.340 -0.004 0.000 0.206 835 L C 2.375 179.248 176.870 0.006 0.000 1.087 835 L CA 1.026 55.955 54.840 0.147 0.000 0.767 835 L CB -1.141 40.979 42.059 0.101 0.000 0.917 835 L HN 0.138 nan 8.230 nan 0.000 0.441 836 V N -0.534 119.357 119.914 -0.038 0.000 2.515 836 V HA -0.220 3.897 4.120 -0.004 0.000 0.250 836 V C 2.408 178.442 176.094 -0.101 0.000 1.058 836 V CA 2.022 64.276 62.300 -0.077 0.000 1.064 836 V CB -1.136 30.645 31.823 -0.070 0.000 0.675 836 V HN 0.655 nan 8.190 nan 0.000 0.461 837 T N -3.851 110.629 114.554 -0.124 0.000 3.037 837 T HA 0.127 4.475 4.350 -0.004 0.000 0.252 837 T C 0.992 175.507 174.700 -0.307 0.000 1.073 837 T CA 0.350 62.347 62.100 -0.172 0.000 1.091 837 T CB 0.071 68.861 68.868 -0.129 0.000 0.935 837 T HN 0.343 nan 8.240 nan 0.000 0.488 838 S N 1.233 116.732 115.700 -0.335 0.000 2.632 838 S HA 0.373 4.841 4.470 -0.004 0.000 0.267 838 S C -0.595 173.755 174.600 -0.416 0.000 1.276 838 S CA -0.653 57.310 58.200 -0.395 0.000 0.998 838 S CB 0.283 63.169 63.200 -0.523 0.000 0.953 838 S HN 0.470 nan 8.310 nan 0.000 0.547 839 H N 1.152 120.189 119.070 -0.056 0.000 2.685 839 H HA 0.471 5.025 4.556 -0.003 0.000 0.307 839 H C -0.656 174.679 175.328 0.012 0.000 1.017 839 H CA -0.154 55.888 56.048 -0.011 0.000 1.237 839 H CB 0.379 30.134 29.762 -0.012 0.000 1.409 839 H HN 0.353 nan 8.280 nan 0.000 0.488 840 I N 2.250 122.885 120.570 0.107 0.000 2.693 840 I HA 0.160 4.328 4.170 -0.004 0.000 0.303 840 I C 0.038 176.221 176.117 0.110 0.000 1.025 840 I CA -0.825 60.545 61.300 0.116 0.000 1.086 840 I CB 2.449 40.524 38.000 0.124 0.000 1.268 840 I HN 0.477 nan 8.210 nan 0.000 0.440 841 H N 5.205 124.301 119.070 0.045 0.000 2.469 841 H HA 0.581 5.135 4.556 -0.004 0.000 0.342 841 H C -1.710 173.648 175.328 0.050 0.000 1.115 841 H CA -0.756 55.314 56.048 0.037 0.000 1.204 841 H CB 2.085 31.877 29.762 0.050 0.000 1.492 841 H HN 0.381 nan 8.280 nan 0.000 0.499 842 L N 5.778 127.234 121.223 0.389 0.000 2.349 842 L HA 0.311 4.649 4.340 -0.004 0.000 0.278 842 L C -1.341 175.762 176.870 0.389 0.000 0.996 842 L CA -0.417 54.594 54.840 0.285 0.000 0.825 842 L CB 1.177 43.297 42.059 0.101 0.000 1.243 842 L HN 0.693 nan 8.230 nan 0.000 0.412 843 H N 5.021 124.208 119.070 0.195 0.000 2.504 843 H HA 0.517 5.071 4.556 -0.004 0.000 0.322 843 H C -1.478 173.917 175.328 0.112 0.000 1.055 843 H CA -0.670 55.469 56.048 0.153 0.000 1.231 843 H CB 1.736 31.548 29.762 0.083 0.000 1.417 843 H HN 0.532 nan 8.280 nan 0.000 0.472 844 V N 9.056 128.751 119.914 -0.364 0.000 2.311 844 V HA 0.192 4.309 4.120 -0.004 0.000 0.275 844 V C -1.957 173.843 176.094 -0.490 0.000 1.022 844 V CA -1.445 60.686 62.300 -0.281 0.000 0.830 844 V CB 0.885 32.627 31.823 -0.135 0.000 1.012 844 V HN 0.717 nan 8.190 nan 0.000 0.452 845 P HA 0.220 nan 4.420 nan 0.000 0.274 845 P C -0.250 177.013 177.300 -0.062 0.000 1.237 845 P CA -0.313 62.679 63.100 -0.179 0.000 0.793 845 P CB 1.379 33.123 31.700 0.074 0.000 0.977 846 E N -0.669 119.535 120.200 0.008 0.000 2.349 846 E HA 0.433 4.781 4.350 -0.004 0.000 0.262 846 E C 0.822 177.437 176.600 0.025 0.000 1.088 846 E CA 0.242 56.650 56.400 0.013 0.000 0.899 846 E CB 0.277 29.999 29.700 0.037 0.000 1.044 846 E HN 0.726 nan 8.360 nan 0.000 0.420 847 G N 1.735 110.544 108.800 0.014 0.000 4.455 847 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.182 847 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.182 847 G C -0.270 174.633 174.900 0.006 0.000 1.631 847 G CA -0.070 45.043 45.100 0.021 0.000 0.878 847 G HN 0.775 nan 8.290 nan 0.000 0.295 848 A N 1.754 124.579 122.820 0.007 0.000 2.445 848 A HA 0.589 4.906 4.320 -0.004 0.000 0.242 848 A C 1.183 178.733 177.584 -0.057 0.000 1.075 848 A CA 1.103 53.138 52.037 -0.002 0.000 0.777 848 A CB -0.314 18.701 19.000 0.026 0.000 1.013 848 A HN 1.769 nan 8.150 nan 0.000 0.493 849 T N 0.628 115.100 114.554 -0.136 0.000 2.788 849 T HA 0.165 4.513 4.350 -0.004 0.000 0.333 849 T C -1.696 172.934 174.700 -0.117 0.000 1.090 849 T CA -0.310 61.683 62.100 -0.178 0.000 1.094 849 T CB -0.217 68.441 68.868 -0.350 0.000 0.999 849 T HN 0.416 nan 8.240 nan 0.000 0.549 850 P HA -0.125 nan 4.420 nan 0.000 0.217 850 P C 1.613 178.877 177.300 -0.061 0.000 1.151 850 P CA 1.172 64.231 63.100 -0.068 0.000 0.849 850 P CB 0.056 31.719 31.700 -0.063 0.000 0.787 851 K N -0.834 119.508 120.400 -0.096 0.000 2.148 851 K HA -0.143 4.175 4.320 -0.004 0.000 0.204 851 K C 1.551 178.156 176.600 0.008 0.000 1.050 851 K CA 1.336 57.590 56.287 -0.054 0.000 0.942 851 K CB -0.700 31.748 32.500 -0.087 0.000 0.724 851 K HN 0.184 nan 8.250 nan 0.000 0.446 852 D N -0.268 120.134 120.400 0.003 0.000 2.350 852 D HA 0.012 4.650 4.640 -0.004 0.000 0.213 852 D C 1.665 178.003 176.300 0.064 0.000 1.031 852 D CA 0.448 54.508 54.000 0.101 0.000 0.861 852 D CB 0.120 41.013 40.800 0.155 0.000 0.926 852 D HN 0.171 nan 8.370 nan 0.000 0.520 853 G N 1.286 110.100 108.800 0.023 0.000 2.440 853 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.218 853 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.218 853 G C -0.488 174.425 174.900 0.022 0.000 1.154 853 G CA 0.502 45.612 45.100 0.016 0.000 0.767 853 G HN 0.327 nan 8.290 nan 0.000 0.552 854 P HA -0.130 nan 4.420 nan 0.000 0.219 854 P C 2.168 179.482 177.300 0.023 0.000 1.144 854 P CA 1.800 64.913 63.100 0.021 0.000 0.806 854 P CB -0.136 31.576 31.700 0.020 0.000 0.771 855 S N -1.163 114.558 115.700 0.035 0.000 2.515 855 S HA -0.001 4.467 4.470 -0.004 0.000 0.231 855 S C 1.797 176.410 174.600 0.022 0.000 0.987 855 S CA 0.731 58.950 58.200 0.031 0.000 0.936 855 S CB -0.985 62.246 63.200 0.051 0.000 0.766 855 S HN 0.111 nan 8.310 nan 0.000 0.528 856 A N 1.039 123.873 122.820 0.023 0.000 2.235 856 A HA 0.494 4.812 4.320 -0.004 0.000 0.208 856 A C 2.020 179.621 177.584 0.028 0.000 1.172 856 A CA 0.550 52.599 52.037 0.019 0.000 0.786 856 A CB -1.215 17.795 19.000 0.017 0.000 0.804 856 A HN 0.597 nan 8.150 nan 0.000 0.479 857 G N 0.298 109.114 108.800 0.027 0.000 2.446 857 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.217 857 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.217 857 G C 1.717 176.658 174.900 0.068 0.000 1.168 857 G CA 1.538 46.659 45.100 0.036 0.000 0.771 857 G HN 0.901 nan 8.290 nan 0.000 0.551 858 C N -0.326 119.027 119.300 0.088 0.000 2.446 858 C HA 0.091 4.549 4.460 -0.004 0.000 0.279 858 C C 2.883 177.983 174.990 0.184 0.000 1.366 858 C CA 1.262 60.403 59.018 0.206 0.000 1.763 858 C CB -1.168 26.663 27.740 0.151 0.000 1.929 858 C HN 0.300 nan 8.230 nan 0.000 0.509 859 T N 2.513 117.115 114.554 0.081 0.000 2.652 859 T HA -0.123 4.224 4.350 -0.004 0.000 0.267 859 T C 1.696 176.448 174.700 0.086 0.000 1.039 859 T CA 2.122 64.253 62.100 0.051 0.000 1.153 859 T CB -0.402 68.468 68.868 0.004 0.000 0.863 859 T HN 0.596 nan 8.240 nan 0.000 0.428 860 I N 0.859 121.478 120.570 0.082 0.000 2.286 860 I HA -0.157 4.011 4.170 -0.004 0.000 0.248 860 I C 2.460 178.646 176.117 0.115 0.000 1.115 860 I CA 0.772 62.126 61.300 0.090 0.000 1.392 860 I CB -0.467 37.578 38.000 0.075 0.000 1.065 860 I HN 0.096 nan 8.210 nan 0.000 0.418 861 V N 0.498 120.483 119.914 0.118 0.000 2.295 861 V HA -0.285 3.833 4.120 -0.004 0.000 0.246 861 V C 2.491 178.667 176.094 0.137 0.000 1.049 861 V CA 2.557 64.895 62.300 0.064 0.000 1.024 861 V CB -0.944 30.810 31.823 -0.114 0.000 0.648 861 V HN 0.470 nan 8.190 nan 0.000 0.447 862 T N 0.391 115.107 114.554 0.270 0.000 2.701 862 T HA -0.132 4.216 4.350 -0.004 0.000 0.263 862 T C 2.123 177.006 174.700 0.305 0.000 1.040 862 T CA 1.540 63.864 62.100 0.374 0.000 1.147 862 T CB -0.587 68.442 68.868 0.268 0.000 0.865 862 T HN 0.551 nan 8.240 nan 0.000 0.426 863 A N 1.620 124.552 122.820 0.187 0.000 1.896 863 A HA -0.170 4.148 4.320 -0.004 0.000 0.220 863 A C 2.324 179.996 177.584 0.146 0.000 1.206 863 A CA 1.806 53.931 52.037 0.147 0.000 0.647 863 A CB -1.184 17.883 19.000 0.113 0.000 0.828 863 A HN 0.493 nan 8.150 nan 0.000 0.455 864 L N -1.055 120.255 121.223 0.145 0.000 2.042 864 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 864 L C 2.630 179.555 176.870 0.091 0.000 1.076 864 L CA 1.345 56.268 54.840 0.139 0.000 0.749 864 L CB -0.485 41.672 42.059 0.164 0.000 0.893 864 L HN 0.391 nan 8.230 nan 0.000 0.432 865 L N -1.529 119.745 121.223 0.085 0.000 2.072 865 L HA -0.151 4.187 4.340 -0.004 0.000 0.205 865 L C 2.816 179.638 176.870 -0.079 0.000 1.079 865 L CA 0.993 55.842 54.840 0.015 0.000 0.752 865 L CB -0.455 41.640 42.059 0.060 0.000 0.906 865 L HN 0.222 nan 8.230 nan 0.000 0.436 866 S N 0.172 115.918 115.700 0.077 0.000 2.368 866 S HA -0.186 4.282 4.470 -0.004 0.000 0.225 866 S C 1.998 176.594 174.600 -0.008 0.000 1.030 866 S CA 1.162 59.435 58.200 0.121 0.000 0.999 866 S CB -0.162 63.232 63.200 0.323 0.000 0.844 866 S HN 0.329 nan 8.310 nan 0.000 0.459 867 L N 0.811 122.024 121.223 -0.017 0.000 2.017 867 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 867 L C 2.731 179.339 176.870 -0.436 0.000 1.073 867 L CA 1.628 56.408 54.840 -0.100 0.000 0.745 867 L CB -0.915 41.162 42.059 0.031 0.000 0.894 867 L HN 0.469 nan 8.230 nan 0.000 0.432 868 A N -0.264 122.271 122.820 -0.475 0.000 1.883 868 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 868 A C 2.102 179.353 177.584 -0.554 0.000 1.186 868 A CA 1.977 53.542 52.037 -0.786 0.000 0.624 868 A CB -0.486 18.399 19.000 -0.191 0.000 0.822 868 A HN 0.511 nan 8.150 nan 0.000 0.444 869 M N -0.921 118.508 119.600 -0.284 0.000 2.595 869 M HA 0.104 4.582 4.480 -0.004 0.000 0.248 869 M C 1.381 177.595 176.300 -0.144 0.000 1.119 869 M CA 0.636 55.831 55.300 -0.176 0.000 1.079 869 M CB -0.113 32.396 32.600 -0.151 0.000 1.472 869 M HN 0.604 nan 8.290 nan 0.000 0.501 870 G N 2.246 110.941 108.800 -0.175 0.000 2.337 870 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.290 870 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.290 870 G C -0.027 174.861 174.900 -0.021 0.000 1.003 870 G CA 0.365 45.413 45.100 -0.086 0.000 0.825 870 G HN 0.419 nan 8.290 nan 0.000 0.509 871 R N -0.008 120.495 120.500 0.004 0.000 2.338 871 R HA 0.383 4.721 4.340 -0.004 0.000 0.317 871 R C -2.574 173.856 176.300 0.216 0.000 0.968 871 R CA -1.829 54.329 56.100 0.097 0.000 0.849 871 R CB 1.759 32.127 30.300 0.114 0.000 1.128 871 R HN 0.084 nan 8.270 nan 0.000 0.448 872 P HA 0.109 nan 4.420 nan 0.000 0.276 872 P C -0.156 177.155 177.300 0.020 0.000 1.244 872 P CA -0.507 62.641 63.100 0.080 0.000 0.801 872 P CB 0.657 32.360 31.700 0.004 0.000 1.006 873 V N 2.223 122.066 119.914 -0.119 0.000 2.924 873 V HA 0.102 4.220 4.120 -0.004 0.000 0.305 873 V C 1.240 177.162 176.094 -0.287 0.000 1.073 873 V CA -0.321 61.744 62.300 -0.392 0.000 1.098 873 V CB 0.152 31.766 31.823 -0.348 0.000 1.000 873 V HN 0.546 nan 8.190 nan 0.000 0.484 874 R N 3.474 123.761 120.500 -0.355 0.000 2.585 874 R HA 0.023 4.361 4.340 -0.004 0.000 0.275 874 R C 0.209 176.407 176.300 -0.170 0.000 1.018 874 R CA -0.063 55.899 56.100 -0.230 0.000 1.072 874 R CB 0.285 30.433 30.300 -0.253 0.000 0.953 874 R HN 0.774 nan 8.270 nan 0.000 0.419 875 Q N 2.665 122.401 119.800 -0.107 0.000 2.337 875 Q HA -0.071 4.267 4.340 -0.004 0.000 0.270 875 Q C -0.270 175.691 176.000 -0.066 0.000 1.002 875 Q CA 0.490 56.253 55.803 -0.067 0.000 0.888 875 Q CB 0.481 29.199 28.738 -0.033 0.000 1.222 875 Q HN 0.798 nan 8.270 nan 0.000 0.400 876 N N 0.894 119.562 118.700 -0.053 0.000 2.850 876 N HA -0.224 4.514 4.740 -0.004 0.000 0.249 876 N C -0.814 174.646 175.510 -0.083 0.000 1.060 876 N CA 0.453 53.475 53.050 -0.047 0.000 0.825 876 N CB -1.141 37.333 38.487 -0.021 0.000 1.132 876 N HN 0.378 nan 8.380 nan 0.000 0.564 877 L N 1.111 122.260 121.223 -0.124 0.000 2.380 877 L HA 0.563 4.901 4.340 -0.004 0.000 0.273 877 L C 0.435 177.202 176.870 -0.173 0.000 1.138 877 L CA 0.100 54.844 54.840 -0.161 0.000 0.832 877 L CB 1.029 42.959 42.059 -0.213 0.000 1.124 877 L HN 0.251 nan 8.230 nan 0.000 0.454 878 A N 6.490 129.211 122.820 -0.165 0.000 2.556 878 A HA 0.925 5.243 4.320 -0.004 0.000 0.294 878 A C -1.011 176.475 177.584 -0.163 0.000 1.091 878 A CA -0.452 51.483 52.037 -0.169 0.000 0.704 878 A CB 1.665 20.578 19.000 -0.146 0.000 1.300 878 A HN 0.857 nan 8.150 nan 0.000 0.406 879 M N -0.328 119.184 119.600 -0.147 0.000 2.578 879 M HA 0.835 5.312 4.480 -0.004 0.000 0.276 879 M C -1.016 175.224 176.300 -0.099 0.000 1.245 879 M CA -0.315 54.903 55.300 -0.137 0.000 0.871 879 M CB 1.971 34.487 32.600 -0.141 0.000 1.722 879 M HN 0.839 nan 8.290 nan 0.000 0.473 880 T N 0.015 114.516 114.554 -0.089 0.000 2.889 880 T HA 0.878 5.226 4.350 -0.004 0.000 0.315 880 T C -1.086 173.585 174.700 -0.049 0.000 1.291 880 T CA 0.379 62.447 62.100 -0.053 0.000 1.028 880 T CB 1.979 70.822 68.868 -0.042 0.000 1.235 880 T HN 1.693 nan 8.240 nan 0.000 0.491 881 G N 2.473 111.258 108.800 -0.024 0.000 2.249 881 G HA2 0.277 4.235 3.960 -0.004 0.000 0.252 881 G HA3 0.277 4.235 3.960 -0.004 0.000 0.252 881 G C -1.297 173.596 174.900 -0.012 0.000 1.697 881 G CA -0.733 44.353 45.100 -0.024 0.000 0.916 881 G HN 0.827 nan 8.290 nan 0.000 0.725 882 E N 0.727 120.918 120.200 -0.015 0.000 2.313 882 E HA 0.526 4.874 4.350 -0.004 0.000 0.276 882 E C -0.089 176.484 176.600 -0.046 0.000 1.031 882 E CA -0.576 55.813 56.400 -0.018 0.000 0.857 882 E CB 1.239 30.933 29.700 -0.010 0.000 1.040 882 E HN 0.352 nan 8.360 nan 0.000 0.408 883 V N 4.062 123.939 119.914 -0.063 0.000 2.435 883 V HA 0.217 4.334 4.120 -0.004 0.000 0.290 883 V C 0.372 176.371 176.094 -0.158 0.000 1.030 883 V CA -0.697 61.519 62.300 -0.140 0.000 0.881 883 V CB 1.290 32.992 31.823 -0.203 0.000 0.983 883 V HN 0.826 nan 8.190 nan 0.000 0.445 884 S N 4.432 120.021 115.700 -0.185 0.000 2.655 884 S HA 0.440 4.908 4.470 -0.004 0.000 0.265 884 S C 0.859 175.356 174.600 -0.171 0.000 1.240 884 S CA -0.572 57.550 58.200 -0.131 0.000 0.986 884 S CB 0.663 63.817 63.200 -0.077 0.000 0.985 884 S HN 0.524 nan 8.310 nan 0.000 0.562 885 L N 0.614 121.810 121.223 -0.045 0.000 2.456 885 L HA 0.020 4.358 4.340 -0.004 0.000 0.224 885 L C 2.151 179.102 176.870 0.136 0.000 1.148 885 L CA 1.247 56.114 54.840 0.046 0.000 0.825 885 L CB -0.723 41.374 42.059 0.064 0.000 0.937 885 L HN 1.013 nan 8.230 nan 0.000 0.450 886 T N -4.615 109.977 114.554 0.062 0.000 3.174 886 T HA 0.368 4.716 4.350 -0.004 0.000 0.269 886 T C 1.256 176.014 174.700 0.097 0.000 1.017 886 T CA 0.278 62.482 62.100 0.174 0.000 0.899 886 T CB 0.787 69.737 68.868 0.136 0.000 1.077 886 T HN 0.366 nan 8.240 nan 0.000 0.552 887 G N 1.737 110.237 108.800 -0.501 0.000 2.176 887 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.253 887 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.253 887 G C 0.015 174.833 174.900 -0.136 0.000 0.979 887 G CA 0.167 44.797 45.100 -0.784 0.000 0.641 887 G HN 0.840 nan 8.290 nan 0.000 0.530 888 K N 0.605 120.989 120.400 -0.027 0.000 2.484 888 K HA 0.364 4.682 4.320 -0.004 0.000 0.280 888 K C 0.099 176.613 176.600 -0.142 0.000 1.013 888 K CA -0.216 56.032 56.287 -0.065 0.000 1.029 888 K CB 0.030 32.512 32.500 -0.031 0.000 0.902 888 K HN 0.232 nan 8.250 nan 0.000 0.481 889 I N 5.793 126.257 120.570 -0.177 0.000 2.304 889 I HA 0.097 4.265 4.170 -0.004 0.000 0.291 889 I C -0.586 175.469 176.117 -0.104 0.000 1.018 889 I CA -0.718 60.509 61.300 -0.120 0.000 1.260 889 I CB 0.928 38.867 38.000 -0.102 0.000 1.390 889 I HN 0.379 nan 8.210 nan 0.000 0.475 890 L N 9.233 130.413 121.223 -0.071 0.000 2.343 890 L HA 0.538 4.875 4.340 -0.004 0.000 0.275 890 L C -2.054 174.793 176.870 -0.037 0.000 1.056 890 L CA -2.535 52.274 54.840 -0.051 0.000 0.804 890 L CB -0.127 41.911 42.059 -0.035 0.000 1.203 890 L HN 0.326 nan 8.230 nan 0.000 0.440 891 P HA 0.184 nan 4.420 nan 0.000 0.269 891 P C -0.624 176.672 177.300 -0.007 0.000 1.209 891 P CA -0.074 63.013 63.100 -0.022 0.000 0.776 891 P CB 0.869 32.554 31.700 -0.025 0.000 0.876 892 V N -0.281 119.629 119.914 -0.007 0.000 3.158 892 V HA 0.957 5.075 4.120 -0.004 0.000 0.315 892 V C 0.197 176.286 176.094 -0.009 0.000 1.148 892 V CA -0.702 61.608 62.300 0.017 0.000 1.042 892 V CB 1.430 33.266 31.823 0.021 0.000 1.101 892 V HN 0.660 nan 8.190 nan 0.000 0.448 893 G N -1.054 107.760 108.800 0.023 0.000 2.642 893 G HA2 0.579 4.537 3.960 -0.004 0.000 0.291 893 G HA3 0.579 4.537 3.960 -0.004 0.000 0.291 893 G C 0.825 175.449 174.900 -0.460 0.000 1.345 893 G CA -0.442 44.549 45.100 -0.182 0.000 1.043 893 G HN 2.391 nan 8.290 nan 0.000 0.528 894 G N -1.085 106.932 108.800 -1.305 0.000 2.225 894 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.267 894 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.267 894 G C 1.074 175.613 174.900 -0.600 0.000 1.024 894 G CA 0.436 44.651 45.100 -1.475 0.000 0.784 894 G HN 0.453 nan 8.290 nan 0.000 0.507 895 I N 0.126 120.460 120.570 -0.392 0.000 2.226 895 I HA -0.144 4.024 4.170 -0.004 0.000 0.245 895 I C 2.599 178.636 176.117 -0.133 0.000 1.100 895 I CA 2.231 63.426 61.300 -0.176 0.000 1.374 895 I CB -0.731 37.221 38.000 -0.080 0.000 1.057 895 I HN 0.506 nan 8.210 nan 0.000 0.413 896 K N 1.366 121.656 120.400 -0.182 0.000 2.057 896 K HA -0.207 4.111 4.320 -0.004 0.000 0.206 896 K C 1.905 178.432 176.600 -0.120 0.000 1.050 896 K CA 1.566 57.768 56.287 -0.141 0.000 0.935 896 K CB 0.095 32.507 32.500 -0.148 0.000 0.715 896 K HN 0.133 nan 8.250 nan 0.000 0.439 897 E N 0.680 120.785 120.200 -0.159 0.000 2.153 897 E HA -0.119 4.229 4.350 -0.004 0.000 0.194 897 E C 1.729 178.307 176.600 -0.036 0.000 0.988 897 E CA 1.287 57.644 56.400 -0.072 0.000 0.811 897 E CB 0.127 29.798 29.700 -0.048 0.000 0.746 897 E HN 0.275 nan 8.360 nan 0.000 0.466 898 K N -0.471 119.886 120.400 -0.070 0.000 2.167 898 K HA 0.020 4.338 4.320 -0.004 0.000 0.203 898 K C 1.920 178.509 176.600 -0.019 0.000 1.052 898 K CA 1.336 57.604 56.287 -0.031 0.000 0.956 898 K CB 0.129 32.600 32.500 -0.049 0.000 0.735 898 K HN 0.065 nan 8.250 nan 0.000 0.451 899 T N 1.581 116.127 114.554 -0.013 0.000 2.851 899 T HA 0.011 4.359 4.350 -0.004 0.000 0.262 899 T C 1.881 176.581 174.700 -0.000 0.000 1.043 899 T CA 0.667 62.780 62.100 0.021 0.000 1.140 899 T CB -0.109 68.817 68.868 0.097 0.000 0.872 899 T HN 0.079 nan 8.240 nan 0.000 0.446 900 I N 1.793 122.350 120.570 -0.021 0.000 2.145 900 I HA -0.292 3.876 4.170 -0.004 0.000 0.244 900 I C 2.920 179.044 176.117 0.012 0.000 1.075 900 I CA 1.517 62.810 61.300 -0.011 0.000 1.332 900 I CB -0.481 37.510 38.000 -0.014 0.000 1.033 900 I HN 0.217 nan 8.210 nan 0.000 0.410 901 A N 0.469 123.300 122.820 0.017 0.000 1.898 901 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 901 A C 2.558 180.156 177.584 0.024 0.000 1.181 901 A CA 1.761 53.816 52.037 0.030 0.000 0.620 901 A CB -0.916 18.107 19.000 0.038 0.000 0.819 901 A HN 0.446 nan 8.150 nan 0.000 0.442 902 A N -0.350 122.474 122.820 0.007 0.000 1.917 902 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 902 A C 2.167 179.758 177.584 0.011 0.000 1.182 902 A CA 1.977 54.012 52.037 -0.003 0.000 0.633 902 A CB -0.393 18.595 19.000 -0.020 0.000 0.819 902 A HN 0.362 nan 8.150 nan 0.000 0.448 903 K N -0.698 119.712 120.400 0.016 0.000 2.025 903 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 903 K C 2.247 178.866 176.600 0.032 0.000 1.049 903 K CA 1.530 57.831 56.287 0.023 0.000 0.933 903 K CB -0.407 32.105 32.500 0.020 0.000 0.714 903 K HN 0.568 nan 8.250 nan 0.000 0.438 904 R N 0.638 121.159 120.500 0.035 0.000 2.105 904 R HA -0.102 4.236 4.340 -0.004 0.000 0.239 904 R C 1.615 177.943 176.300 0.047 0.000 1.135 904 R CA 1.582 57.707 56.100 0.042 0.000 0.967 904 R CB -0.141 30.185 30.300 0.044 0.000 0.861 904 R HN 0.125 nan 8.270 nan 0.000 0.442 905 A N -0.502 122.349 122.820 0.051 0.000 2.278 905 A HA 0.270 4.588 4.320 -0.004 0.000 0.212 905 A C 1.148 178.769 177.584 0.061 0.000 1.213 905 A CA 0.492 52.570 52.037 0.069 0.000 0.840 905 A CB -0.128 18.924 19.000 0.087 0.000 0.866 905 A HN 0.575 nan 8.150 nan 0.000 0.489 906 G N -1.100 107.726 108.800 0.043 0.000 2.147 906 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.244 906 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.244 906 G C 0.141 175.056 174.900 0.024 0.000 1.005 906 G CA 0.178 45.300 45.100 0.036 0.000 0.713 906 G HN 0.715 nan 8.290 nan 0.000 0.515 907 V N 0.316 120.237 119.914 0.012 0.000 2.583 907 V HA 0.528 4.646 4.120 -0.004 0.000 0.287 907 V C 1.539 177.625 176.094 -0.013 0.000 1.051 907 V CA 1.102 63.396 62.300 -0.011 0.000 1.010 907 V CB 1.548 33.351 31.823 -0.033 0.000 0.988 907 V HN 0.453 nan 8.190 nan 0.000 0.478 908 T N 2.697 117.237 114.554 -0.022 0.000 3.022 908 T HA 0.087 4.435 4.350 -0.004 0.000 0.250 908 T C 0.203 174.884 174.700 -0.032 0.000 1.060 908 T CA 0.235 62.324 62.100 -0.019 0.000 1.013 908 T CB -0.109 68.751 68.868 -0.014 0.000 0.982 908 T HN 0.710 nan 8.240 nan 0.000 0.508 909 C N 1.468 120.736 119.300 -0.053 0.000 2.620 909 C HA 0.733 5.191 4.460 -0.004 0.000 0.356 909 C C -0.868 174.059 174.990 -0.104 0.000 1.082 909 C CA -1.430 57.552 59.018 -0.061 0.000 1.293 909 C CB -0.294 27.421 27.740 -0.042 0.000 1.836 909 C HN 0.579 nan 8.230 nan 0.000 0.453 910 I N 5.875 126.355 120.570 -0.150 0.000 2.493 910 I HA 0.746 4.914 4.170 -0.004 0.000 0.298 910 I C -0.738 175.219 176.117 -0.266 0.000 0.998 910 I CA -0.340 60.831 61.300 -0.214 0.000 1.137 910 I CB 1.796 39.651 38.000 -0.242 0.000 1.310 910 I HN 0.494 nan 8.210 nan 0.000 0.445 911 V N 8.019 127.781 119.914 -0.252 0.000 2.409 911 V HA 0.481 4.599 4.120 -0.004 0.000 0.291 911 V C -0.132 175.803 176.094 -0.264 0.000 1.020 911 V CA -0.472 61.672 62.300 -0.260 0.000 0.848 911 V CB 1.369 33.056 31.823 -0.226 0.000 0.990 911 V HN 0.545 nan 8.190 nan 0.000 0.430 912 L N 5.723 126.757 121.223 -0.315 0.000 2.301 912 L HA 0.639 4.977 4.340 -0.004 0.000 0.264 912 L C -2.577 174.262 176.870 -0.051 0.000 1.016 912 L CA -2.321 52.404 54.840 -0.192 0.000 0.821 912 L CB 2.947 44.869 42.059 -0.228 0.000 1.346 912 L HN 0.368 nan 8.230 nan 0.000 0.429 913 P HA 0.076 nan 4.420 nan 0.000 0.271 913 P C 0.051 177.402 177.300 0.084 0.000 1.220 913 P CA -0.095 63.010 63.100 0.009 0.000 0.768 913 P CB 1.054 32.740 31.700 -0.023 0.000 0.848 914 A N 3.932 126.785 122.820 0.054 0.000 1.948 914 A HA -0.256 4.062 4.320 -0.004 0.000 0.220 914 A C 1.784 179.291 177.584 -0.128 0.000 1.177 914 A CA 1.672 53.698 52.037 -0.019 0.000 0.636 914 A CB -1.163 17.823 19.000 -0.024 0.000 0.815 914 A HN 0.611 nan 8.150 nan 0.000 0.449 915 E N -0.647 119.505 120.200 -0.080 0.000 2.472 915 E HA -0.114 4.234 4.350 -0.004 0.000 0.200 915 E C 0.542 177.093 176.600 -0.082 0.000 1.046 915 E CA 0.661 57.013 56.400 -0.081 0.000 0.871 915 E CB -0.233 29.433 29.700 -0.057 0.000 0.806 915 E HN 0.750 nan 8.360 nan 0.000 0.533 916 N N 0.056 118.714 118.700 -0.069 0.000 2.276 916 N HA 0.039 4.776 4.740 -0.004 0.000 0.212 916 N C 0.968 176.406 175.510 -0.120 0.000 1.127 916 N CA -0.125 52.894 53.050 -0.052 0.000 0.834 916 N CB 0.409 38.896 38.487 0.001 0.000 1.014 916 N HN -0.031 nan 8.380 nan 0.000 0.491 917 K N 1.112 121.294 120.400 -0.363 0.000 2.063 917 K HA -0.216 4.102 4.320 -0.004 0.000 0.208 917 K C 1.900 178.223 176.600 -0.462 0.000 1.048 917 K CA 1.329 57.120 56.287 -0.826 0.000 0.928 917 K CB 0.098 32.112 32.500 -0.811 0.000 0.713 917 K HN 0.262 nan 8.250 nan 0.000 0.442 918 K N 0.294 120.596 120.400 -0.163 0.000 2.217 918 K HA -0.092 4.226 4.320 -0.004 0.000 0.202 918 K C 1.171 177.766 176.600 -0.008 0.000 1.051 918 K CA 1.762 58.044 56.287 -0.009 0.000 0.952 918 K CB 0.104 32.606 32.500 0.003 0.000 0.736 918 K HN -0.007 nan 8.250 nan 0.000 0.453 919 D N 0.243 120.624 120.400 -0.032 0.000 2.219 919 D HA -0.138 4.499 4.640 -0.004 0.000 0.205 919 D C 1.493 177.797 176.300 0.007 0.000 0.970 919 D CA 0.948 54.933 54.000 -0.024 0.000 0.851 919 D CB -0.090 40.687 40.800 -0.039 0.000 0.943 919 D HN 0.303 nan 8.370 nan 0.000 0.488 920 F N 0.104 119.964 119.950 -0.150 0.000 2.446 920 F HA -0.059 4.467 4.527 -0.002 0.000 0.292 920 F C 1.808 177.563 175.800 -0.075 0.000 1.096 920 F CA 0.526 58.451 58.000 -0.125 0.000 1.438 920 F CB -0.039 38.917 39.000 -0.074 0.000 1.107 920 F HN -0.210 nan 8.300 nan 0.000 0.546 921 Y N 0.681 121.006 120.300 0.041 0.000 2.242 921 Y HA -0.137 4.410 4.550 -0.005 0.000 0.291 921 Y C 2.174 177.992 175.900 -0.136 0.000 1.137 921 Y CA 1.165 59.226 58.100 -0.065 0.000 1.181 921 Y CB -1.117 37.343 38.460 -0.000 0.000 0.989 921 Y HN 0.216 nan 8.280 nan 0.000 0.527 922 D N 0.077 120.496 120.400 0.031 0.000 2.400 922 D HA 0.007 4.645 4.640 -0.004 0.000 0.243 922 D C -0.250 175.994 176.300 -0.094 0.000 1.184 922 D CA 0.217 54.202 54.000 -0.025 0.000 0.853 922 D CB -0.604 40.191 40.800 -0.008 0.000 0.944 922 D HN 0.221 nan 8.370 nan 0.000 0.501 923 L N 0.708 121.825 121.223 -0.176 0.000 2.334 923 L HA 0.519 4.857 4.340 -0.004 0.000 0.275 923 L C 0.802 177.524 176.870 -0.247 0.000 1.036 923 L CA -1.238 53.456 54.840 -0.244 0.000 0.807 923 L CB 1.680 43.510 42.059 -0.382 0.000 1.231 923 L HN -0.071 nan 8.230 nan 0.000 0.438 924 A N 1.606 124.270 122.820 -0.261 0.000 2.587 924 A HA 0.234 4.551 4.320 -0.004 0.000 0.235 924 A C 1.212 178.587 177.584 -0.350 0.000 1.044 924 A CA 0.601 52.483 52.037 -0.258 0.000 0.754 924 A CB 0.244 19.026 19.000 -0.362 0.000 0.968 924 A HN 0.979 nan 8.150 nan 0.000 0.509 925 A N 2.340 125.086 122.820 -0.122 0.000 2.067 925 A HA 0.093 4.410 4.320 -0.004 0.000 0.219 925 A C 1.512 179.057 177.584 -0.064 0.000 1.158 925 A CA 1.678 53.664 52.037 -0.086 0.000 0.661 925 A CB -0.686 18.321 19.000 0.012 0.000 0.801 925 A HN 1.478 nan 8.150 nan 0.000 0.452 926 F N -1.238 118.684 119.950 -0.047 0.000 2.512 926 F HA 0.170 4.695 4.527 -0.003 0.000 0.296 926 F C 1.584 177.365 175.800 -0.032 0.000 1.110 926 F CA 0.165 58.147 58.000 -0.031 0.000 1.446 926 F CB -0.590 38.397 39.000 -0.022 0.000 1.092 926 F HN 0.105 nan 8.300 nan 0.000 0.554 927 I N 0.925 121.002 120.570 -0.822 0.000 2.090 927 I HA -0.251 3.916 4.170 -0.004 0.000 0.236 927 I C 2.322 178.295 176.117 -0.240 0.000 1.064 927 I CA 1.970 62.979 61.300 -0.485 0.000 1.324 927 I CB -0.862 36.802 38.000 -0.560 0.000 1.044 927 I HN 0.160 nan 8.210 nan 0.000 0.399 928 T N 0.078 114.451 114.554 -0.301 0.000 3.035 928 T HA -0.077 4.271 4.350 -0.004 0.000 0.268 928 T C 0.847 175.521 174.700 -0.042 0.000 1.109 928 T CA 0.361 62.319 62.100 -0.237 0.000 1.119 928 T CB -0.265 68.266 68.868 -0.561 0.000 0.900 928 T HN 0.204 nan 8.240 nan 0.000 0.503 929 E N 0.513 120.692 120.200 -0.036 0.000 2.384 929 E HA 0.252 4.600 4.350 -0.004 0.000 0.266 929 E C 1.144 177.770 176.600 0.043 0.000 1.012 929 E CA 0.656 57.073 56.400 0.028 0.000 0.901 929 E CB 0.608 30.342 29.700 0.057 0.000 0.967 929 E HN 0.436 nan 8.360 nan 0.000 0.435 930 G N 3.449 112.277 108.800 0.047 0.000 2.176 930 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.253 930 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.253 930 G C 0.121 175.041 174.900 0.033 0.000 0.979 930 G CA 0.309 45.432 45.100 0.038 0.000 0.641 930 G HN 0.424 nan 8.290 nan 0.000 0.530 931 L N 0.643 121.896 121.223 0.049 0.000 2.322 931 L HA 0.569 4.907 4.340 -0.004 0.000 0.279 931 L C 0.501 177.371 176.870 -0.001 0.000 1.036 931 L CA -0.792 54.066 54.840 0.029 0.000 0.807 931 L CB 1.761 43.859 42.059 0.066 0.000 1.226 931 L HN 0.231 nan 8.230 nan 0.000 0.433 932 E N 2.655 122.828 120.200 -0.046 0.000 2.200 932 E HA 0.413 4.760 4.350 -0.004 0.000 0.283 932 E C -1.568 174.913 176.600 -0.198 0.000 1.015 932 E CA -0.530 55.808 56.400 -0.103 0.000 0.819 932 E CB 1.471 31.134 29.700 -0.063 0.000 1.081 932 E HN 0.302 nan 8.360 nan 0.000 0.397 933 V N 4.962 124.667 119.914 -0.348 0.000 2.540 933 V HA 0.322 4.439 4.120 -0.004 0.000 0.302 933 V C -1.092 174.595 176.094 -0.678 0.000 1.035 933 V CA -0.861 61.105 62.300 -0.558 0.000 0.873 933 V CB 1.529 32.874 31.823 -0.797 0.000 0.992 933 V HN 0.685 nan 8.190 nan 0.000 0.428 934 H N 3.784 122.528 119.070 -0.543 0.000 2.529 934 H HA 0.662 5.215 4.556 -0.004 0.000 0.348 934 H C -1.240 173.781 175.328 -0.511 0.000 1.079 934 H CA -0.476 55.337 56.048 -0.392 0.000 1.198 934 H CB 1.424 31.049 29.762 -0.229 0.000 1.521 934 H HN 0.505 nan 8.280 nan 0.000 0.514 935 F N 2.536 122.453 119.950 -0.056 0.000 2.427 935 F HA 0.440 4.963 4.527 -0.006 0.000 0.346 935 F C 0.070 175.835 175.800 -0.058 0.000 1.120 935 F CA -0.934 57.004 58.000 -0.103 0.000 1.033 935 F CB 1.315 40.242 39.000 -0.123 0.000 1.126 935 F HN 0.318 nan 8.300 nan 0.000 0.462 936 V N 0.248 120.213 119.914 0.085 0.000 2.769 936 V HA 0.605 4.723 4.120 -0.004 0.000 0.312 936 V C -0.041 176.036 176.094 -0.028 0.000 1.061 936 V CA -0.657 61.652 62.300 0.016 0.000 0.931 936 V CB 2.034 33.827 31.823 -0.050 0.000 1.010 936 V HN 0.794 nan 8.190 nan 0.000 0.433 937 E N 0.367 120.533 120.200 -0.056 0.000 2.372 937 E HA 0.272 4.620 4.350 -0.004 0.000 0.201 937 E C -0.451 175.857 176.600 -0.486 0.000 0.938 937 E CA 0.285 56.550 56.400 -0.225 0.000 0.944 937 E CB 0.424 30.021 29.700 -0.171 0.000 0.937 937 E HN 0.928 nan 8.360 nan 0.000 0.495 938 H N -2.699 116.380 119.070 0.016 0.000 2.946 938 H HA 0.148 4.711 4.556 0.011 0.000 0.365 938 H C -0.566 174.784 175.328 0.036 0.000 1.197 938 H CA -0.753 55.320 56.048 0.042 0.000 1.131 938 H CB 0.916 30.732 29.762 0.090 0.000 1.849 938 H HN -0.094 nan 8.280 nan 0.000 0.555 939 Y N 1.478 121.866 120.300 0.146 0.000 2.181 939 Y HA -0.216 4.329 4.550 -0.008 0.000 0.288 939 Y C 2.545 178.510 175.900 0.108 0.000 1.146 939 Y CA 1.793 59.935 58.100 0.070 0.000 1.164 939 Y CB 0.141 38.643 38.460 0.071 0.000 0.982 939 Y HN 0.551 nan 8.280 nan 0.000 0.515 940 R N 1.092 121.783 120.500 0.320 0.000 2.139 940 R HA -0.206 4.131 4.340 -0.004 0.000 0.243 940 R C 1.891 178.280 176.300 0.149 0.000 1.145 940 R CA 2.223 58.510 56.100 0.312 0.000 0.976 940 R CB -0.420 30.094 30.300 0.356 0.000 0.866 940 R HN 0.540 nan 8.270 nan 0.000 0.449 941 E N -0.325 119.913 120.200 0.063 0.000 2.110 941 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 941 E C 1.923 178.448 176.600 -0.125 0.000 0.988 941 E CA 1.598 57.999 56.400 0.001 0.000 0.804 941 E CB -0.148 29.560 29.700 0.014 0.000 0.745 941 E HN 0.448 nan 8.360 nan 0.000 0.458 942 I N 0.169 120.563 120.570 -0.293 0.000 2.617 942 I HA -0.153 4.015 4.170 -0.004 0.000 0.256 942 I C 2.140 178.032 176.117 -0.376 0.000 1.167 942 I CA 0.424 61.467 61.300 -0.427 0.000 1.469 942 I CB -0.107 37.521 38.000 -0.620 0.000 1.098 942 I HN 0.057 nan 8.210 nan 0.000 0.436 943 F N 2.268 121.927 119.950 -0.484 0.000 2.113 943 F HA -0.248 4.278 4.527 -0.002 0.000 0.297 943 F C 2.139 177.969 175.800 0.051 0.000 1.103 943 F CA 1.701 59.685 58.000 -0.027 0.000 1.248 943 F CB -0.086 38.970 39.000 0.093 0.000 0.999 943 F HN 0.049 nan 8.300 nan 0.000 0.475 944 D N 0.660 121.133 120.400 0.121 0.000 2.218 944 D HA -0.161 4.477 4.640 -0.004 0.000 0.204 944 D C 2.194 178.391 176.300 -0.172 0.000 0.976 944 D CA 1.502 55.496 54.000 -0.010 0.000 0.853 944 D CB -0.237 40.613 40.800 0.084 0.000 0.939 944 D HN 0.390 nan 8.370 nan 0.000 0.481 945 I N 0.400 120.814 120.570 -0.260 0.000 2.876 945 I HA -0.085 4.083 4.170 -0.004 0.000 0.264 945 I C 2.252 178.133 176.117 -0.393 0.000 1.204 945 I CA 0.490 61.568 61.300 -0.370 0.000 1.485 945 I CB 0.129 37.819 38.000 -0.517 0.000 1.103 945 I HN -0.105 nan 8.210 nan 0.000 0.446 946 A N -0.117 122.413 122.820 -0.482 0.000 2.044 946 A HA 0.199 4.517 4.320 -0.004 0.000 0.213 946 A C 0.690 177.670 177.584 -1.007 0.000 1.169 946 A CA 0.604 52.179 52.037 -0.771 0.000 0.724 946 A CB -0.018 18.388 19.000 -0.989 0.000 0.840 946 A HN 0.316 nan 8.150 nan 0.000 0.463 947 F N -0.256 119.436 119.950 -0.431 0.000 2.646 947 F HA 0.317 4.841 4.527 -0.006 0.000 0.336 947 F C -1.918 173.662 175.800 -0.367 0.000 1.437 947 F CA -2.089 55.639 58.000 -0.453 0.000 1.142 947 F CB 1.379 39.883 39.000 -0.826 0.000 1.530 947 F HN 0.053 nan 8.300 nan 0.000 0.591 948 P HA -0.090 nan 4.420 nan 0.000 0.221 948 P C 0.392 177.686 177.300 -0.011 0.000 1.150 948 P CA 1.309 64.364 63.100 -0.074 0.000 0.800 948 P CB 0.432 32.083 31.700 -0.082 0.000 0.787 949 D N -0.026 120.378 120.400 0.008 0.000 2.370 949 D HA 0.083 4.721 4.640 -0.004 0.000 0.230 949 D C 0.559 176.901 176.300 0.070 0.000 1.143 949 D CA 0.384 54.405 54.000 0.036 0.000 0.834 949 D CB 0.325 41.142 40.800 0.028 0.000 0.944 949 D HN 0.246 nan 8.370 nan 0.000 0.504 950 E N 0.631 120.884 120.200 0.088 0.000 2.250 950 E HA 0.171 4.519 4.350 -0.004 0.000 0.265 950 E C 0.008 176.766 176.600 0.264 0.000 1.033 950 E CA -0.541 55.976 56.400 0.195 0.000 0.888 950 E CB 1.606 31.452 29.700 0.244 0.000 1.151 950 E HN 0.088 nan 8.360 nan 0.000 0.412 951 Q N 0.604 120.629 119.800 0.374 0.000 2.304 951 Q HA 0.396 4.734 4.340 -0.004 0.000 0.260 951 Q C -0.744 175.449 176.000 0.322 0.000 0.965 951 Q CA -0.442 55.521 55.803 0.267 0.000 0.898 951 Q CB 0.942 29.774 28.738 0.156 0.000 1.196 951 Q HN 0.548 nan 8.270 nan 0.000 0.402 952 A N 4.125 127.066 122.820 0.201 0.000 2.425 952 A HA 0.368 4.685 4.320 -0.004 0.000 0.242 952 A C -0.159 177.518 177.584 0.156 0.000 1.077 952 A CA 0.165 52.311 52.037 0.181 0.000 0.781 952 A CB 0.568 19.639 19.000 0.117 0.000 1.020 952 A HN 0.915 nan 8.150 nan 0.000 0.494 953 E N 0.000 120.287 120.200 0.145 0.000 2.725 953 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 953 E CA 0.000 56.453 56.400 0.088 0.000 0.976 953 E CB 0.000 29.731 29.700 0.052 0.000 0.812 953 E HN 0.000 nan 8.360 nan 0.000 0.440