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 2wfh_1_A DATA FIRST_RESID 727 DATA SEQUENCE cPTEcTcLDT VVRcSNKGLK VLPKGIPRDV TELYLDGNQF TLVPKELSNY DATA SEQUENCE KHLTLIDLSN NRISTLSNQS FSNMTQLLTL ILSYNRLRCI PPRTFDGLKS DATA SEQUENCE LRLLSLHGND ISVVPEGAFN DLSALSHLAI GANPLYcDcN MQWLSDWVKS DATA SEQUENCE EYKEPGIARc AGPGEMADKL LLTTPSKKFT c 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 727 c HA 0.000 nan 4.570 nan 0.000 0.325 727 c C 0.000 174.106 174.090 0.026 0.000 1.270 727 c CA 0.000 56.344 56.329 0.026 0.000 1.963 727 c CB 0.000 42.523 42.510 0.023 0.000 2.134 728 P HA 0.117 nan 4.420 nan 0.000 0.265 728 P C 0.909 178.224 177.300 0.026 0.000 1.187 728 P CA 0.477 63.594 63.100 0.028 0.000 0.766 728 P CB 0.721 32.438 31.700 0.029 0.000 0.820 729 T N 0.768 115.337 114.554 0.024 0.000 2.849 729 T HA -0.173 4.187 4.350 0.016 0.000 0.270 729 T C 0.948 175.660 174.700 0.021 0.000 1.066 729 T CA 1.581 63.694 62.100 0.020 0.000 1.130 729 T CB -0.320 68.559 68.868 0.017 0.000 0.864 729 T HN 0.396 nan 8.240 nan 0.000 0.481 730 E N -0.382 119.834 120.200 0.026 0.000 2.489 730 E HA 0.223 4.582 4.350 0.016 0.000 0.193 730 E C 0.254 176.875 176.600 0.036 0.000 1.057 730 E CA -0.156 56.262 56.400 0.029 0.000 0.866 730 E CB 0.068 29.788 29.700 0.034 0.000 0.916 730 E HN 0.484 nan 8.360 nan 0.000 0.500 731 c N -0.630 117.990 118.600 0.034 0.000 3.108 731 c HA 0.715 5.295 4.570 0.016 0.000 0.321 731 c C -0.066 174.042 174.090 0.030 0.000 1.357 731 c CA -1.036 55.316 56.329 0.038 0.000 1.562 731 c CB 1.671 44.205 42.510 0.040 0.000 2.003 731 c HN 0.318 nan 8.230 nan 0.000 0.460 732 T N -1.409 113.164 114.554 0.031 0.000 2.841 732 T HA 0.706 5.065 4.350 0.016 0.000 0.283 732 T C -0.871 173.847 174.700 0.030 0.000 1.000 732 T CA -0.419 61.695 62.100 0.024 0.000 0.977 732 T CB 0.762 69.639 68.868 0.015 0.000 0.979 732 T HN 0.776 nan 8.240 nan 0.000 0.446 733 c N 3.598 122.213 118.600 0.025 0.000 2.498 733 c HA 0.846 5.426 4.570 0.016 0.000 0.316 733 c C -0.751 173.353 174.090 0.023 0.000 1.209 733 c CA -0.832 55.514 56.329 0.029 0.000 1.518 733 c CB 0.573 43.098 42.510 0.025 0.000 2.147 733 c HN 0.982 nan 8.230 nan 0.000 0.483 734 L N 4.074 125.313 121.223 0.027 0.000 2.482 734 L HA 0.492 4.841 4.340 0.016 0.000 0.269 734 L C -0.581 176.303 176.870 0.024 0.000 0.967 734 L CA 0.013 54.865 54.840 0.020 0.000 0.851 734 L CB 1.099 43.167 42.059 0.014 0.000 1.242 734 L HN 0.937 nan 8.230 nan 0.000 0.404 735 D N 2.812 123.222 120.400 0.018 0.000 2.829 735 D HA -0.259 4.390 4.640 0.016 0.000 0.219 735 D C 0.756 177.068 176.300 0.020 0.000 1.239 735 D CA 1.674 55.683 54.000 0.015 0.000 0.685 735 D CB -1.723 39.083 40.800 0.010 0.000 0.950 735 D HN 1.545 nan 8.370 nan 0.000 0.398 736 T N -5.852 108.716 114.554 0.023 0.000 6.424 736 T HA -0.268 4.092 4.350 0.016 0.000 0.279 736 T C 0.250 174.975 174.700 0.042 0.000 2.176 736 T CA 0.625 62.742 62.100 0.028 0.000 3.628 736 T CB -2.092 66.787 68.868 0.019 0.000 1.165 736 T HN 0.927 nan 8.240 nan 0.000 1.080 737 V N 1.872 121.821 119.914 0.059 0.000 2.407 737 V HA 0.697 4.826 4.120 0.016 0.000 0.278 737 V C 0.437 176.593 176.094 0.102 0.000 1.037 737 V CA -0.611 61.752 62.300 0.105 0.000 0.900 737 V CB 1.655 33.558 31.823 0.133 0.000 0.983 737 V HN 0.442 nan 8.190 nan 0.000 0.459 738 V N 6.109 126.096 119.914 0.122 0.000 2.407 738 V HA 0.512 4.641 4.120 0.016 0.000 0.291 738 V C 0.009 176.206 176.094 0.172 0.000 1.018 738 V CA -0.707 61.647 62.300 0.091 0.000 0.842 738 V CB 1.656 33.489 31.823 0.016 0.000 0.996 738 V HN 0.849 nan 8.190 nan 0.000 0.426 739 R N 3.585 124.171 120.500 0.143 0.000 2.387 739 R HA 0.592 4.942 4.340 0.016 0.000 0.314 739 R C -0.851 175.511 176.300 0.103 0.000 0.958 739 R CA -0.358 55.836 56.100 0.158 0.000 0.846 739 R CB 1.343 31.676 30.300 0.056 0.000 1.147 739 R HN 0.786 nan 8.270 nan 0.000 0.447 740 c N 2.471 121.145 118.600 0.123 0.000 3.025 740 c HA 0.316 4.896 4.570 0.016 0.000 0.240 740 c C -0.114 174.047 174.090 0.118 0.000 2.061 740 c CA -0.764 55.628 56.329 0.104 0.000 1.571 740 c CB -0.556 42.021 42.510 0.112 0.000 3.075 740 c HN 0.686 nan 8.230 nan 0.000 0.479 741 S N 2.513 118.274 115.700 0.102 0.000 2.548 741 S HA 0.253 4.732 4.470 0.016 0.000 0.277 741 S C 0.559 175.200 174.600 0.069 0.000 1.315 741 S CA -0.030 58.227 58.200 0.096 0.000 1.050 741 S CB 0.238 63.479 63.200 0.069 0.000 0.918 741 S HN 0.708 nan 8.310 nan 0.000 0.497 742 N N 1.377 120.121 118.700 0.073 0.000 2.738 742 N HA -0.124 4.626 4.740 0.016 0.000 0.249 742 N C -0.360 175.172 175.510 0.037 0.000 1.047 742 N CA 0.435 53.514 53.050 0.048 0.000 0.707 742 N CB -0.462 38.044 38.487 0.032 0.000 0.937 742 N HN 0.520 nan 8.380 nan 0.000 0.545 743 K N -0.453 119.973 120.400 0.043 0.000 2.438 743 K HA 0.212 4.541 4.320 0.016 0.000 0.205 743 K C 1.251 177.853 176.600 0.004 0.000 1.033 743 K CA 0.531 56.833 56.287 0.026 0.000 1.089 743 K CB 0.264 32.787 32.500 0.038 0.000 0.857 743 K HN 0.441 nan 8.250 nan 0.000 0.522 744 G N 2.166 110.964 108.800 -0.003 0.000 2.249 744 G HA2 -0.268 3.701 3.960 0.016 0.000 0.273 744 G HA3 -0.268 3.701 3.960 0.016 0.000 0.273 744 G C 0.020 174.868 174.900 -0.086 0.000 1.036 744 G CA 0.158 45.237 45.100 -0.034 0.000 0.824 744 G HN 0.227 nan 8.290 nan 0.000 0.504 745 L N -0.755 120.395 121.223 -0.123 0.000 2.371 745 L HA 0.480 4.830 4.340 0.016 0.000 0.272 745 L C 1.567 178.105 176.870 -0.553 0.000 1.124 745 L CA 0.060 54.737 54.840 -0.270 0.000 0.816 745 L CB 1.129 43.063 42.059 -0.208 0.000 1.129 745 L HN 0.395 nan 8.230 nan 0.000 0.448 746 K N 1.280 121.350 120.400 -0.550 0.000 2.440 746 K HA 0.269 4.598 4.320 0.016 0.000 0.207 746 K C -0.218 175.995 176.600 -0.645 0.000 1.112 746 K CA -0.110 55.788 56.287 -0.647 0.000 1.036 746 K CB 0.743 33.073 32.500 -0.282 0.000 0.935 746 K HN 0.418 nan 8.250 nan 0.000 0.564 747 V N -1.551 118.077 119.914 -0.477 0.000 3.078 747 V HA 0.466 4.595 4.120 0.016 0.000 0.311 747 V C -0.209 175.963 176.094 0.130 0.000 1.138 747 V CA -1.348 60.907 62.300 -0.075 0.000 1.007 747 V CB 1.857 33.675 31.823 -0.009 0.000 1.045 747 V HN 0.048 nan 8.190 nan 0.000 0.432 748 L N 3.027 124.475 121.223 0.374 0.000 2.525 748 L HA 0.256 4.606 4.340 0.016 0.000 0.278 748 L C -1.898 175.069 176.870 0.161 0.000 1.218 748 L CA -0.868 54.160 54.840 0.313 0.000 0.878 748 L CB 0.709 42.881 42.059 0.189 0.000 1.127 748 L HN 0.592 nan 8.230 nan 0.000 0.492 749 P HA 0.062 nan 4.420 nan 0.000 0.268 749 P C -0.874 176.468 177.300 0.069 0.000 1.205 749 P CA -0.078 63.069 63.100 0.078 0.000 0.771 749 P CB 0.417 32.156 31.700 0.066 0.000 0.858 750 K N 1.458 121.895 120.400 0.061 0.000 2.270 750 K HA 0.402 4.731 4.320 0.016 0.000 0.276 750 K C 0.987 177.624 176.600 0.061 0.000 1.023 750 K CA 0.314 56.641 56.287 0.066 0.000 0.955 750 K CB 0.210 32.743 32.500 0.054 0.000 0.975 750 K HN 0.821 nan 8.250 nan 0.000 0.471 751 G N 2.290 111.138 108.800 0.080 0.000 2.140 751 G HA2 -0.211 3.758 3.960 0.016 0.000 0.211 751 G HA3 -0.211 3.758 3.960 0.016 0.000 0.211 751 G C 0.074 175.013 174.900 0.066 0.000 1.013 751 G CA -0.598 44.547 45.100 0.074 0.000 0.705 751 G HN 0.543 nan 8.290 nan 0.000 0.508 752 I N 2.396 123.001 120.570 0.058 0.000 2.598 752 I HA 0.152 4.332 4.170 0.016 0.000 0.284 752 I C -0.920 175.247 176.117 0.085 0.000 1.140 752 I CA -1.421 59.858 61.300 -0.036 0.000 1.420 752 I CB 0.476 38.278 38.000 -0.329 0.000 1.387 752 I HN 0.027 nan 8.210 nan 0.000 0.553 753 P HA 0.048 nan 4.420 nan 0.000 0.269 753 P C 0.228 177.662 177.300 0.224 0.000 1.209 753 P CA -0.375 62.796 63.100 0.119 0.000 0.776 753 P CB 0.479 32.220 31.700 0.069 0.000 0.876 754 R N 1.869 122.511 120.500 0.236 0.000 2.189 754 R HA -0.104 4.246 4.340 0.016 0.000 0.223 754 R C 0.490 176.977 176.300 0.312 0.000 1.092 754 R CA 1.480 57.754 56.100 0.289 0.000 0.989 754 R CB -0.675 29.717 30.300 0.154 0.000 0.876 754 R HN 0.354 nan 8.270 nan 0.000 0.457 755 D N 1.013 121.538 120.400 0.209 0.000 2.358 755 D HA 0.001 4.650 4.640 0.016 0.000 0.224 755 D C 0.418 176.798 176.300 0.134 0.000 1.123 755 D CA -0.458 53.636 54.000 0.156 0.000 0.833 755 D CB 0.055 40.859 40.800 0.007 0.000 0.946 755 D HN 0.055 nan 8.370 nan 0.000 0.505 756 V N 1.642 121.644 119.914 0.147 0.000 2.694 756 V HA 0.096 4.225 4.120 0.016 0.000 0.306 756 V C 1.410 177.555 176.094 0.085 0.000 1.054 756 V CA 1.440 63.779 62.300 0.065 0.000 1.161 756 V CB 0.986 32.785 31.823 -0.040 0.000 0.916 756 V HN 0.501 nan 8.190 nan 0.000 0.490 757 T N 2.517 117.099 114.554 0.047 0.000 3.026 757 T HA 0.357 4.717 4.350 0.016 0.000 0.245 757 T C 0.343 175.037 174.700 -0.010 0.000 1.004 757 T CA -0.044 62.083 62.100 0.044 0.000 1.069 757 T CB 0.142 69.037 68.868 0.045 0.000 1.005 757 T HN 0.692 nan 8.240 nan 0.000 0.472 758 E N 0.702 120.882 120.200 -0.033 0.000 2.246 758 E HA 0.626 4.985 4.350 0.016 0.000 0.266 758 E C -2.067 174.402 176.600 -0.219 0.000 0.880 758 E CA -0.861 55.453 56.400 -0.144 0.000 0.762 758 E CB 2.691 32.383 29.700 -0.013 0.000 1.180 758 E HN 0.132 nan 8.360 nan 0.000 0.416 759 L N 3.566 124.541 121.223 -0.414 0.000 2.372 759 L HA 0.393 4.743 4.340 0.016 0.000 0.274 759 L C -1.946 174.646 176.870 -0.463 0.000 0.988 759 L CA -0.533 54.122 54.840 -0.309 0.000 0.833 759 L CB 0.629 42.556 42.059 -0.220 0.000 1.236 759 L HN 0.445 nan 8.230 nan 0.000 0.410 760 Y N 6.021 126.307 120.300 -0.023 0.000 2.369 760 Y HA 0.457 5.017 4.550 0.016 0.000 0.337 760 Y C 0.462 176.366 175.900 0.007 0.000 0.961 760 Y CA -0.496 57.600 58.100 -0.006 0.000 1.186 760 Y CB 1.167 39.630 38.460 0.005 0.000 1.139 760 Y HN 0.483 nan 8.280 nan 0.000 0.494 761 L N 3.277 124.551 121.223 0.084 0.000 3.066 761 L HA 0.168 4.517 4.340 0.016 0.000 0.265 761 L C 0.026 176.986 176.870 0.150 0.000 1.232 761 L CA -0.396 54.501 54.840 0.095 0.000 1.031 761 L CB -0.054 41.937 42.059 -0.113 0.000 1.379 761 L HN 0.628 nan 8.230 nan 0.000 0.563 762 D N 0.573 121.067 120.400 0.157 0.000 2.399 762 D HA 0.097 4.747 4.640 0.016 0.000 0.241 762 D C 0.946 177.333 176.300 0.145 0.000 1.133 762 D CA 0.544 54.636 54.000 0.153 0.000 0.890 762 D CB 1.497 42.391 40.800 0.155 0.000 1.201 762 D HN 0.172 nan 8.370 nan 0.000 0.432 763 G N 1.698 110.580 108.800 0.136 0.000 2.225 763 G HA2 -0.222 3.748 3.960 0.016 0.000 0.264 763 G HA3 -0.222 3.748 3.960 0.016 0.000 0.264 763 G C -0.120 174.843 174.900 0.105 0.000 1.060 763 G CA -0.059 45.103 45.100 0.102 0.000 0.833 763 G HN 0.695 nan 8.290 nan 0.000 0.498 764 N N -1.101 117.688 118.700 0.149 0.000 3.184 764 N HA 0.575 5.325 4.740 0.016 0.000 0.353 764 N C 0.367 175.928 175.510 0.085 0.000 1.441 764 N CA -0.526 52.595 53.050 0.118 0.000 0.723 764 N CB 0.604 39.218 38.487 0.211 0.000 1.547 764 N HN 0.118 nan 8.380 nan 0.000 0.624 765 Q N -0.027 119.760 119.800 -0.022 0.000 2.158 765 Q HA 0.395 4.745 4.340 0.016 0.000 0.306 765 Q C -1.163 174.795 176.000 -0.069 0.000 0.878 765 Q CA -0.296 55.489 55.803 -0.030 0.000 1.136 765 Q CB -0.090 28.609 28.738 -0.065 0.000 1.253 765 Q HN 0.342 nan 8.270 nan 0.000 0.441 766 F N -0.288 119.679 119.950 0.028 0.000 2.572 766 F HA 0.034 4.570 4.527 0.015 0.000 0.370 766 F C 1.748 177.561 175.800 0.023 0.000 1.103 766 F CA 0.738 58.752 58.000 0.023 0.000 1.286 766 F CB 0.978 39.994 39.000 0.027 0.000 1.105 766 F HN 0.028 nan 8.300 nan 0.000 0.583 767 T N 3.715 118.382 114.554 0.190 0.000 3.001 767 T HA 0.409 4.768 4.350 0.016 0.000 0.251 767 T C 0.004 174.765 174.700 0.100 0.000 1.040 767 T CA 0.262 62.429 62.100 0.111 0.000 0.985 767 T CB -0.116 68.787 68.868 0.058 0.000 1.011 767 T HN 0.366 nan 8.240 nan 0.000 0.509 768 L N 0.491 121.793 121.223 0.131 0.000 2.479 768 L HA 0.573 4.923 4.340 0.016 0.000 0.255 768 L C -0.941 175.947 176.870 0.030 0.000 1.026 768 L CA -1.415 53.458 54.840 0.056 0.000 0.842 768 L CB 2.438 44.516 42.059 0.033 0.000 1.444 768 L HN -0.317 nan 8.230 nan 0.000 0.409 769 V N 2.099 121.971 119.914 -0.070 0.000 2.439 769 V HA 0.164 4.293 4.120 0.016 0.000 0.271 769 V C -2.038 173.977 176.094 -0.132 0.000 1.040 769 V CA -1.195 61.014 62.300 -0.151 0.000 1.002 769 V CB 0.446 32.083 31.823 -0.310 0.000 1.000 769 V HN 0.532 nan 8.190 nan 0.000 0.477 770 P HA 0.122 nan 4.420 nan 0.000 0.263 770 P C 0.648 177.920 177.300 -0.047 0.000 1.195 770 P CA -0.033 63.054 63.100 -0.023 0.000 0.762 770 P CB 0.573 32.283 31.700 0.017 0.000 0.799 771 K N 2.428 122.806 120.400 -0.037 0.000 2.283 771 K HA -0.145 4.184 4.320 0.016 0.000 0.202 771 K C 1.586 178.184 176.600 -0.004 0.000 1.048 771 K CA 1.002 57.261 56.287 -0.046 0.000 0.948 771 K CB 0.150 32.622 32.500 -0.047 0.000 0.742 771 K HN 0.614 nan 8.250 nan 0.000 0.458 772 E N 0.988 121.207 120.200 0.032 0.000 2.478 772 E HA -0.158 4.202 4.350 0.016 0.000 0.198 772 E C 1.587 178.282 176.600 0.158 0.000 1.046 772 E CA 0.453 56.895 56.400 0.071 0.000 0.870 772 E CB -0.255 29.503 29.700 0.096 0.000 0.818 772 E HN 0.294 nan 8.360 nan 0.000 0.527 773 L N 1.942 123.249 121.223 0.141 0.000 2.187 773 L HA -0.165 4.184 4.340 0.016 0.000 0.213 773 L C 2.563 179.564 176.870 0.219 0.000 1.100 773 L CA 1.543 56.508 54.840 0.208 0.000 0.765 773 L CB -0.521 41.588 42.059 0.083 0.000 0.904 773 L HN 0.290 nan 8.230 nan 0.000 0.437 774 S N -1.765 113.995 115.700 0.100 0.000 2.607 774 S HA -0.074 4.406 4.470 0.016 0.000 0.224 774 S C 1.269 175.856 174.600 -0.021 0.000 0.969 774 S CA 0.638 58.869 58.200 0.052 0.000 0.927 774 S CB -0.589 62.626 63.200 0.025 0.000 0.772 774 S HN 0.494 nan 8.310 nan 0.000 0.533 775 N N 0.079 118.719 118.700 -0.100 0.000 2.459 775 N HA 0.046 4.796 4.740 0.016 0.000 0.181 775 N C -0.746 174.496 175.510 -0.447 0.000 1.046 775 N CA 0.573 53.424 53.050 -0.332 0.000 0.904 775 N CB -0.112 38.046 38.487 -0.549 0.000 0.964 775 N HN 0.493 nan 8.380 nan 0.000 0.444 776 Y N 0.689 120.976 120.300 -0.021 0.000 2.700 776 Y HA 0.261 4.820 4.550 0.015 0.000 0.333 776 Y C 0.644 176.501 175.900 -0.070 0.000 1.036 776 Y CA -0.678 57.410 58.100 -0.020 0.000 1.287 776 Y CB 0.851 39.315 38.460 0.008 0.000 1.132 776 Y HN -0.222 nan 8.280 nan 0.000 0.510 777 K N 0.931 121.262 120.400 -0.114 0.000 2.486 777 K HA -0.000 4.329 4.320 0.016 0.000 0.194 777 K C 0.622 176.984 176.600 -0.396 0.000 1.033 777 K CA 0.656 56.782 56.287 -0.269 0.000 1.004 777 K CB 0.072 32.354 32.500 -0.364 0.000 0.798 777 K HN 0.763 nan 8.250 nan 0.000 0.495 778 H N -0.573 118.541 119.070 0.073 0.000 2.586 778 H HA 0.100 4.666 4.556 0.016 0.000 0.273 778 H C -0.015 175.339 175.328 0.044 0.000 0.997 778 H CA -0.556 55.523 56.048 0.052 0.000 1.177 778 H CB 0.298 30.090 29.762 0.051 0.000 1.471 778 H HN -0.054 nan 8.280 nan 0.000 0.538 779 L N 3.236 124.526 121.223 0.111 0.000 2.385 779 L HA 0.053 4.402 4.340 0.016 0.000 0.281 779 L C 1.310 178.197 176.870 0.027 0.000 1.106 779 L CA 0.448 55.327 54.840 0.065 0.000 0.856 779 L CB 0.653 42.753 42.059 0.069 0.000 1.186 779 L HN 0.117 nan 8.230 nan 0.000 0.453 780 T N 1.882 116.440 114.554 0.006 0.000 2.985 780 T HA 0.256 4.616 4.350 0.016 0.000 0.254 780 T C 0.262 174.933 174.700 -0.049 0.000 1.021 780 T CA -0.109 61.984 62.100 -0.012 0.000 0.957 780 T CB 0.007 68.878 68.868 0.004 0.000 1.047 780 T HN 0.358 nan 8.240 nan 0.000 0.511 781 L N 1.122 122.296 121.223 -0.082 0.000 2.409 781 L HA 0.702 5.052 4.340 0.016 0.000 0.272 781 L C -1.923 174.821 176.870 -0.210 0.000 0.980 781 L CA -1.316 53.440 54.840 -0.139 0.000 0.826 781 L CB 1.932 43.903 42.059 -0.147 0.000 1.268 781 L HN 0.141 nan 8.230 nan 0.000 0.407 782 I N 4.028 124.492 120.570 -0.177 0.000 2.418 782 I HA 0.335 4.515 4.170 0.016 0.000 0.287 782 I C -1.198 174.821 176.117 -0.163 0.000 1.008 782 I CA -0.475 60.717 61.300 -0.180 0.000 1.104 782 I CB 1.884 39.843 38.000 -0.067 0.000 1.264 782 I HN 0.506 nan 8.210 nan 0.000 0.438 783 D N 7.292 127.567 120.400 -0.207 0.000 2.414 783 D HA 0.376 5.025 4.640 0.016 0.000 0.232 783 D C -0.238 176.053 176.300 -0.015 0.000 1.070 783 D CA -0.120 53.843 54.000 -0.061 0.000 0.839 783 D CB 1.343 42.175 40.800 0.055 0.000 1.079 783 D HN 0.435 nan 8.370 nan 0.000 0.521 784 L N 2.406 123.635 121.223 0.011 0.000 3.110 784 L HA 0.233 4.583 4.340 0.016 0.000 0.266 784 L C 0.416 177.342 176.870 0.093 0.000 1.257 784 L CA -0.275 54.577 54.840 0.020 0.000 1.038 784 L CB 0.369 42.417 42.059 -0.020 0.000 1.395 784 L HN 0.206 nan 8.230 nan 0.000 0.566 785 S N 1.213 116.985 115.700 0.119 0.000 2.558 785 S HA -0.018 4.462 4.470 0.016 0.000 0.291 785 S C 0.652 175.368 174.600 0.194 0.000 1.306 785 S CA 0.086 58.393 58.200 0.178 0.000 1.056 785 S CB 0.057 63.380 63.200 0.205 0.000 0.836 785 S HN 0.540 nan 8.310 nan 0.000 0.504 786 N N 2.073 120.918 118.700 0.241 0.000 2.746 786 N HA -0.165 4.584 4.740 0.016 0.000 0.250 786 N C -0.691 174.914 175.510 0.159 0.000 1.055 786 N CA 0.497 53.662 53.050 0.191 0.000 0.699 786 N CB -1.121 37.443 38.487 0.127 0.000 0.919 786 N HN 0.591 nan 8.380 nan 0.000 0.548 787 N N 0.122 118.923 118.700 0.168 0.000 3.201 787 N HA 0.390 5.140 4.740 0.016 0.000 0.344 787 N C 0.367 175.962 175.510 0.140 0.000 1.465 787 N CA -0.521 52.633 53.050 0.173 0.000 0.731 787 N CB 0.936 39.562 38.487 0.231 0.000 1.677 787 N HN 0.115 nan 8.380 nan 0.000 0.631 788 R N 0.455 121.036 120.500 0.134 0.000 2.767 788 R HA 0.446 4.796 4.340 0.016 0.000 0.377 788 R C -0.342 176.015 176.300 0.095 0.000 1.151 788 R CA -0.209 55.950 56.100 0.098 0.000 1.046 788 R CB -0.107 30.235 30.300 0.070 0.000 1.404 788 R HN 0.411 nan 8.270 nan 0.000 0.580 789 I N 1.840 122.475 120.570 0.109 0.000 2.505 789 I HA -0.076 4.103 4.170 0.016 0.000 0.287 789 I C 1.280 177.439 176.117 0.069 0.000 1.104 789 I CA 0.414 61.768 61.300 0.090 0.000 1.387 789 I CB 1.161 39.217 38.000 0.093 0.000 1.404 789 I HN 0.248 nan 8.210 nan 0.000 0.528 790 S N 2.152 117.883 115.700 0.051 0.000 2.502 790 S HA 0.136 4.615 4.470 0.016 0.000 0.215 790 S C 0.682 175.299 174.600 0.027 0.000 1.009 790 S CA -0.221 58.002 58.200 0.039 0.000 0.908 790 S CB 0.500 63.718 63.200 0.030 0.000 0.801 790 S HN 0.653 nan 8.310 nan 0.000 0.505 791 T N 1.241 115.807 114.554 0.020 0.000 2.956 791 T HA 0.638 4.998 4.350 0.016 0.000 0.312 791 T C -1.704 172.986 174.700 -0.018 0.000 1.151 791 T CA -0.685 61.415 62.100 0.001 0.000 1.024 791 T CB 1.154 70.017 68.868 -0.008 0.000 1.140 791 T HN 0.226 nan 8.240 nan 0.000 0.473 792 L N 2.746 123.947 121.223 -0.038 0.000 2.333 792 L HA 0.751 5.101 4.340 0.016 0.000 0.269 792 L C 0.398 177.205 176.870 -0.106 0.000 1.010 792 L CA -0.997 53.790 54.840 -0.089 0.000 0.818 792 L CB 2.242 44.245 42.059 -0.093 0.000 1.306 792 L HN 0.733 nan 8.230 nan 0.000 0.430 793 S N -0.871 114.744 115.700 -0.143 0.000 2.681 793 S HA 0.343 4.822 4.470 0.016 0.000 0.299 793 S C 0.463 174.983 174.600 -0.133 0.000 1.113 793 S CA -0.894 57.234 58.200 -0.120 0.000 1.013 793 S CB 1.465 64.598 63.200 -0.112 0.000 1.076 793 S HN 0.547 nan 8.310 nan 0.000 0.534 794 N N 0.977 119.617 118.700 -0.099 0.000 2.430 794 N HA -0.111 4.639 4.740 0.016 0.000 0.186 794 N C 1.330 176.794 175.510 -0.077 0.000 1.032 794 N CA 1.163 54.161 53.050 -0.086 0.000 0.893 794 N CB -0.355 38.096 38.487 -0.061 0.000 0.957 794 N HN 0.712 nan 8.380 nan 0.000 0.442 795 Q N -0.776 118.968 119.800 -0.093 0.000 2.402 795 Q HA 0.240 4.590 4.340 0.016 0.000 0.206 795 Q C 1.861 177.774 176.000 -0.146 0.000 0.919 795 Q CA 0.080 55.830 55.803 -0.088 0.000 0.923 795 Q CB 0.169 28.860 28.738 -0.077 0.000 1.048 795 Q HN 0.066 nan 8.270 nan 0.000 0.515 796 S N 0.642 116.190 115.700 -0.253 0.000 2.399 796 S HA -0.163 4.317 4.470 0.016 0.000 0.235 796 S C 0.568 174.758 174.600 -0.684 0.000 1.063 796 S CA 1.466 59.337 58.200 -0.547 0.000 1.070 796 S CB -0.130 62.590 63.200 -0.799 0.000 0.904 796 S HN 0.439 nan 8.310 nan 0.000 0.456 797 F N 0.913 120.850 119.950 -0.021 0.000 2.850 797 F HA 0.361 4.896 4.527 0.014 0.000 0.329 797 F C 0.556 176.361 175.800 0.009 0.000 1.182 797 F CA -0.530 57.476 58.000 0.010 0.000 1.270 797 F CB 0.297 39.331 39.000 0.055 0.000 0.979 797 F HN -0.155 nan 8.300 nan 0.000 0.506 798 S N 1.341 117.090 115.700 0.082 0.000 2.552 798 S HA -0.033 4.446 4.470 0.016 0.000 0.289 798 S C 1.075 175.708 174.600 0.055 0.000 1.304 798 S CA 0.236 58.468 58.200 0.053 0.000 1.063 798 S CB 0.232 63.436 63.200 0.006 0.000 0.848 798 S HN 0.612 nan 8.310 nan 0.000 0.499 799 N N 0.351 119.078 118.700 0.045 0.000 2.972 799 N HA -0.174 4.576 4.740 0.016 0.000 0.225 799 N C -0.275 175.257 175.510 0.035 0.000 0.883 799 N CA 1.406 54.472 53.050 0.028 0.000 1.010 799 N CB -1.148 37.343 38.487 0.006 0.000 1.052 799 N HN 0.702 nan 8.380 nan 0.000 0.598 800 M N 0.423 120.066 119.600 0.072 0.000 3.443 800 M HA 0.162 4.652 4.480 0.016 0.000 0.228 800 M C 1.217 177.546 176.300 0.048 0.000 1.227 800 M CA 0.059 55.404 55.300 0.074 0.000 1.321 800 M CB 0.142 32.828 32.600 0.144 0.000 1.134 800 M HN -0.078 nan 8.290 nan 0.000 0.567 801 T N 0.993 115.564 114.554 0.028 0.000 2.881 801 T HA -0.117 4.243 4.350 0.016 0.000 0.270 801 T C 2.048 176.752 174.700 0.007 0.000 1.068 801 T CA 1.303 63.414 62.100 0.018 0.000 1.131 801 T CB 0.024 68.900 68.868 0.013 0.000 0.871 801 T HN 0.591 nan 8.240 nan 0.000 0.479 802 Q N 0.783 120.585 119.800 0.004 0.000 2.451 802 Q HA 0.082 4.432 4.340 0.016 0.000 0.206 802 Q C 0.666 176.663 176.000 -0.004 0.000 0.947 802 Q CA 0.105 55.910 55.803 0.003 0.000 0.937 802 Q CB -0.772 27.971 28.738 0.007 0.000 1.025 802 Q HN 0.330 nan 8.270 nan 0.000 0.511 803 L N 1.791 123.006 121.223 -0.013 0.000 2.499 803 L HA 0.020 4.370 4.340 0.016 0.000 0.273 803 L C 0.974 177.812 176.870 -0.054 0.000 1.195 803 L CA 0.437 55.254 54.840 -0.037 0.000 0.882 803 L CB 0.354 42.377 42.059 -0.061 0.000 1.133 803 L HN 0.191 nan 8.230 nan 0.000 0.483 804 L N 2.271 123.462 121.223 -0.054 0.000 2.467 804 L HA 0.216 4.566 4.340 0.016 0.000 0.213 804 L C 0.285 177.107 176.870 -0.079 0.000 1.053 804 L CA 0.260 55.067 54.840 -0.055 0.000 0.847 804 L CB 0.103 42.144 42.059 -0.030 0.000 1.075 804 L HN 0.584 nan 8.230 nan 0.000 0.479 805 T N 1.306 115.806 114.554 -0.091 0.000 2.881 805 T HA 0.570 4.929 4.350 0.016 0.000 0.290 805 T C -1.347 173.273 174.700 -0.133 0.000 1.000 805 T CA -0.229 61.807 62.100 -0.106 0.000 0.978 805 T CB 2.670 71.493 68.868 -0.075 0.000 0.997 805 T HN -0.165 nan 8.240 nan 0.000 0.443 806 L N 4.620 125.747 121.223 -0.160 0.000 2.446 806 L HA 0.649 4.998 4.340 0.016 0.000 0.268 806 L C -1.606 175.196 176.870 -0.113 0.000 0.975 806 L CA -0.504 54.238 54.840 -0.163 0.000 0.848 806 L CB 0.907 42.789 42.059 -0.295 0.000 1.225 806 L HN 0.674 nan 8.230 nan 0.000 0.410 807 I N 6.640 127.176 120.570 -0.057 0.000 2.359 807 I HA 0.291 4.471 4.170 0.016 0.000 0.284 807 I C 0.105 176.236 176.117 0.024 0.000 1.018 807 I CA -0.196 61.090 61.300 -0.023 0.000 1.173 807 I CB 1.324 39.320 38.000 -0.007 0.000 1.326 807 I HN 0.587 nan 8.210 nan 0.000 0.462 808 L N 4.765 126.010 121.223 0.037 0.000 3.066 808 L HA 0.253 4.602 4.340 0.016 0.000 0.265 808 L C 0.549 177.453 176.870 0.056 0.000 1.232 808 L CA -0.037 54.850 54.840 0.079 0.000 1.031 808 L CB 0.302 42.441 42.059 0.134 0.000 1.379 808 L HN 0.495 nan 8.230 nan 0.000 0.563 809 S N -0.384 115.327 115.700 0.017 0.000 2.568 809 S HA 0.112 4.591 4.470 0.016 0.000 0.282 809 S C -0.182 174.436 174.600 0.030 0.000 1.338 809 S CA -0.074 58.068 58.200 -0.097 0.000 1.045 809 S CB -0.039 63.048 63.200 -0.189 0.000 0.873 809 S HN 0.337 nan 8.310 nan 0.000 0.516 810 Y N -0.138 120.232 120.300 0.116 0.000 3.091 810 Y HA -0.227 4.333 4.550 0.016 0.000 0.189 810 Y C 0.512 176.460 175.900 0.080 0.000 1.520 810 Y CA 0.052 58.208 58.100 0.093 0.000 1.121 810 Y CB -2.338 36.181 38.460 0.098 0.000 1.411 810 Y HN 0.650 nan 8.280 nan 0.000 0.459 811 N N -0.087 118.712 118.700 0.165 0.000 3.255 811 N HA 0.519 5.268 4.740 0.016 0.000 0.359 811 N C 0.418 175.989 175.510 0.103 0.000 1.463 811 N CA -0.893 52.236 53.050 0.131 0.000 0.695 811 N CB 0.979 39.536 38.487 0.116 0.000 1.581 811 N HN 0.232 nan 8.380 nan 0.000 0.622 812 R N 0.437 120.987 120.500 0.083 0.000 2.700 812 R HA 0.417 4.767 4.340 0.016 0.000 0.377 812 R C -0.408 175.924 176.300 0.053 0.000 1.130 812 R CA -0.208 55.931 56.100 0.064 0.000 1.055 812 R CB 0.064 30.398 30.300 0.057 0.000 1.387 812 R HN 0.301 nan 8.270 nan 0.000 0.580 813 L N 0.638 121.897 121.223 0.059 0.000 2.416 813 L HA 0.210 4.560 4.340 0.016 0.000 0.272 813 L C 1.495 178.392 176.870 0.046 0.000 1.161 813 L CA 0.207 55.081 54.840 0.056 0.000 0.845 813 L CB 0.821 42.927 42.059 0.077 0.000 1.119 813 L HN 0.155 nan 8.230 nan 0.000 0.464 814 R N 0.943 121.465 120.500 0.037 0.000 2.250 814 R HA 0.233 4.583 4.340 0.016 0.000 0.194 814 R C -0.375 175.946 176.300 0.035 0.000 0.927 814 R CA 0.123 56.241 56.100 0.030 0.000 1.052 814 R CB 0.814 31.125 30.300 0.017 0.000 1.055 814 R HN 0.695 nan 8.270 nan 0.000 0.537 815 C N 0.573 119.896 119.300 0.039 0.000 3.247 815 C HA 0.372 4.842 4.460 0.016 0.000 0.375 815 C C -1.730 173.285 174.990 0.042 0.000 1.102 815 C CA -1.043 58.001 59.018 0.044 0.000 1.227 815 C CB 0.968 28.724 27.740 0.027 0.000 1.586 815 C HN 0.126 nan 8.230 nan 0.000 0.544 816 I N 5.339 125.947 120.570 0.063 0.000 2.312 816 I HA 0.343 4.523 4.170 0.016 0.000 0.291 816 I C -1.900 174.208 176.117 -0.016 0.000 1.031 816 I CA -2.833 58.491 61.300 0.041 0.000 1.293 816 I CB 0.490 38.587 38.000 0.160 0.000 1.403 816 I HN 0.440 nan 8.210 nan 0.000 0.484 817 P HA 0.113 nan 4.420 nan 0.000 0.269 817 P C -1.808 175.440 177.300 -0.086 0.000 1.209 817 P CA -0.954 62.102 63.100 -0.073 0.000 0.776 817 P CB 0.006 31.652 31.700 -0.089 0.000 0.876 818 P HA -0.063 nan 4.420 nan 0.000 0.223 818 P C 0.590 177.850 177.300 -0.066 0.000 1.151 818 P CA 1.490 64.540 63.100 -0.082 0.000 0.787 818 P CB 0.310 31.953 31.700 -0.096 0.000 0.788 819 R N -1.488 118.973 120.500 -0.065 0.000 2.509 819 R HA 0.185 4.534 4.340 0.016 0.000 0.300 819 R C 1.788 178.054 176.300 -0.057 0.000 0.985 819 R CA 0.053 56.130 56.100 -0.039 0.000 1.092 819 R CB -0.499 29.781 30.300 -0.032 0.000 1.237 819 R HN 0.032 nan 8.270 nan 0.000 0.546 820 T N 0.151 114.609 114.554 -0.160 0.000 2.833 820 T HA -0.084 4.275 4.350 0.016 0.000 0.269 820 T C 0.614 175.181 174.700 -0.222 0.000 1.054 820 T CA 1.372 63.308 62.100 -0.274 0.000 1.135 820 T CB -0.046 68.537 68.868 -0.475 0.000 0.869 820 T HN 0.120 nan 8.240 nan 0.000 0.466 821 F N 1.216 121.253 119.950 0.146 0.000 2.639 821 F HA 0.384 4.920 4.527 0.015 0.000 0.300 821 F C 0.493 176.326 175.800 0.055 0.000 1.109 821 F CA -1.438 56.616 58.000 0.090 0.000 1.335 821 F CB -0.250 38.769 39.000 0.032 0.000 1.014 821 F HN -0.052 nan 8.300 nan 0.000 0.537 822 D N 0.225 120.728 120.400 0.172 0.000 2.472 822 D HA 0.346 4.995 4.640 0.016 0.000 0.237 822 D C 1.490 177.854 176.300 0.106 0.000 1.141 822 D CA 1.548 55.615 54.000 0.112 0.000 0.875 822 D CB 0.777 41.615 40.800 0.062 0.000 1.192 822 D HN 0.394 nan 8.370 nan 0.000 0.450 823 G N 1.496 110.342 108.800 0.078 0.000 2.199 823 G HA2 -0.262 3.707 3.960 0.016 0.000 0.254 823 G HA3 -0.262 3.707 3.960 0.016 0.000 0.254 823 G C 0.528 175.459 174.900 0.051 0.000 0.982 823 G CA -0.113 45.023 45.100 0.060 0.000 0.632 823 G HN 0.481 nan 8.290 nan 0.000 0.529 824 L N 1.126 122.382 121.223 0.054 0.000 2.796 824 L HA 0.255 4.605 4.340 0.016 0.000 0.235 824 L C 1.568 178.435 176.870 -0.006 0.000 1.344 824 L CA -0.478 54.368 54.840 0.011 0.000 1.245 824 L CB 0.184 42.230 42.059 -0.021 0.000 1.556 824 L HN 0.014 nan 8.230 nan 0.000 0.423 825 K N -0.461 119.944 120.400 0.009 0.000 2.432 825 K HA 0.052 4.381 4.320 0.016 0.000 0.196 825 K C 1.457 178.057 176.600 0.000 0.000 1.038 825 K CA 0.401 56.694 56.287 0.011 0.000 0.986 825 K CB 0.340 32.851 32.500 0.019 0.000 0.782 825 K HN 0.268 nan 8.250 nan 0.000 0.485 826 S N 0.706 116.400 115.700 -0.010 0.000 2.535 826 S HA 0.080 4.560 4.470 0.016 0.000 0.214 826 S C 0.431 175.011 174.600 -0.033 0.000 0.980 826 S CA -0.469 57.722 58.200 -0.015 0.000 0.907 826 S CB 0.077 63.271 63.200 -0.010 0.000 0.790 826 S HN 0.116 nan 8.310 nan 0.000 0.510 827 L N 3.211 124.399 121.223 -0.058 0.000 2.513 827 L HA 0.132 4.482 4.340 0.016 0.000 0.272 827 L C 1.214 178.037 176.870 -0.078 0.000 1.187 827 L CA 0.434 55.215 54.840 -0.097 0.000 0.895 827 L CB 0.419 42.377 42.059 -0.169 0.000 1.147 827 L HN -0.056 nan 8.230 nan 0.000 0.483 828 R N 3.617 124.077 120.500 -0.066 0.000 2.167 828 R HA 0.324 4.673 4.340 0.016 0.000 0.201 828 R C -0.600 175.682 176.300 -0.029 0.000 1.024 828 R CA 0.155 56.236 56.100 -0.032 0.000 1.053 828 R CB -0.207 30.084 30.300 -0.016 0.000 0.987 828 R HN 0.487 nan 8.270 nan 0.000 0.493 829 L N 0.997 122.177 121.223 -0.072 0.000 2.409 829 L HA 0.536 4.885 4.340 0.016 0.000 0.272 829 L C -1.731 175.042 176.870 -0.161 0.000 0.980 829 L CA -1.044 53.745 54.840 -0.085 0.000 0.826 829 L CB 1.890 43.899 42.059 -0.082 0.000 1.268 829 L HN -0.112 nan 8.230 nan 0.000 0.407 830 L N 3.968 125.077 121.223 -0.190 0.000 2.406 830 L HA 0.717 5.067 4.340 0.016 0.000 0.272 830 L C -0.991 175.776 176.870 -0.172 0.000 0.980 830 L CA 0.134 54.818 54.840 -0.260 0.000 0.831 830 L CB 2.007 43.785 42.059 -0.469 0.000 1.253 830 L HN 0.677 nan 8.230 nan 0.000 0.406 831 S N 5.203 120.827 115.700 -0.127 0.000 2.456 831 S HA 0.600 5.079 4.470 0.016 0.000 0.316 831 S C 0.167 174.753 174.600 -0.024 0.000 1.089 831 S CA -0.528 57.630 58.200 -0.070 0.000 1.101 831 S CB 0.552 63.705 63.200 -0.078 0.000 0.995 831 S HN 0.733 nan 8.310 nan 0.000 0.468 832 L N 4.088 125.318 121.223 0.012 0.000 3.014 832 L HA 0.327 4.676 4.340 0.016 0.000 0.263 832 L C 0.570 177.443 176.870 0.006 0.000 1.207 832 L CA -0.435 54.429 54.840 0.041 0.000 1.017 832 L CB -0.290 41.826 42.059 0.094 0.000 1.360 832 L HN 0.741 nan 8.230 nan 0.000 0.560 833 H N 1.012 120.007 119.070 -0.125 0.000 3.001 833 H HA 0.271 4.837 4.556 0.017 0.000 0.334 833 H C 1.143 176.275 175.328 -0.327 0.000 1.034 833 H CA 1.097 57.028 56.048 -0.195 0.000 1.420 833 H CB 0.713 30.334 29.762 -0.235 0.000 1.405 833 H HN 0.282 nan 8.280 nan 0.000 0.593 834 G N 3.848 112.233 108.800 -0.692 0.000 2.289 834 G HA2 -0.264 3.706 3.960 0.016 0.000 0.280 834 G HA3 -0.264 3.706 3.960 0.016 0.000 0.280 834 G C -0.239 174.595 174.900 -0.109 0.000 1.089 834 G CA 0.259 45.119 45.100 -0.400 0.000 0.939 834 G HN 0.768 nan 8.290 nan 0.000 0.499 835 N N -0.910 117.739 118.700 -0.084 0.000 3.255 835 N HA 0.468 5.217 4.740 0.016 0.000 0.359 835 N C -0.416 175.097 175.510 0.006 0.000 1.463 835 N CA -0.462 52.587 53.050 -0.000 0.000 0.695 835 N CB 0.958 39.455 38.487 0.017 0.000 1.581 835 N HN 0.064 nan 8.380 nan 0.000 0.622 836 D N 0.340 120.754 120.400 0.023 0.000 2.696 836 D HA 0.357 5.007 4.640 0.016 0.000 0.269 836 D C -0.608 175.709 176.300 0.027 0.000 1.319 836 D CA -0.217 53.797 54.000 0.023 0.000 0.826 836 D CB -0.303 40.514 40.800 0.027 0.000 1.086 836 D HN 0.322 nan 8.370 nan 0.000 0.481 837 I N 1.229 121.817 120.570 0.030 0.000 2.436 837 I HA 0.050 4.229 4.170 0.016 0.000 0.289 837 I C 1.436 177.583 176.117 0.049 0.000 1.083 837 I CA 0.048 61.374 61.300 0.044 0.000 1.372 837 I CB 1.303 39.338 38.000 0.058 0.000 1.408 837 I HN 0.071 nan 8.210 nan 0.000 0.516 838 S N 4.611 120.343 115.700 0.054 0.000 2.506 838 S HA 0.230 4.709 4.470 0.016 0.000 0.219 838 S C 0.343 175.007 174.600 0.107 0.000 1.031 838 S CA -0.256 57.992 58.200 0.080 0.000 0.911 838 S CB 0.423 63.654 63.200 0.052 0.000 0.812 838 S HN 0.344 nan 8.310 nan 0.000 0.497 839 V N 2.078 122.042 119.914 0.084 0.000 2.623 839 V HA 0.570 4.699 4.120 0.016 0.000 0.304 839 V C -1.138 175.017 176.094 0.101 0.000 1.054 839 V CA -0.734 61.626 62.300 0.100 0.000 0.882 839 V CB 1.910 33.777 31.823 0.073 0.000 1.002 839 V HN 0.202 nan 8.190 nan 0.000 0.424 840 V N 6.537 126.531 119.914 0.134 0.000 2.376 840 V HA 0.448 4.577 4.120 0.016 0.000 0.287 840 V C -2.279 174.000 176.094 0.308 0.000 1.015 840 V CA -1.711 60.693 62.300 0.172 0.000 0.834 840 V CB 1.949 33.839 31.823 0.112 0.000 1.001 840 V HN 0.723 nan 8.190 nan 0.000 0.428 841 P HA 0.190 nan 4.420 nan 0.000 0.275 841 P C -0.200 176.920 177.300 -0.299 0.000 1.228 841 P CA -0.316 62.803 63.100 0.032 0.000 0.786 841 P CB 0.956 32.632 31.700 -0.040 0.000 0.927 842 E N 1.148 121.029 120.200 -0.532 0.000 2.502 842 E HA 0.193 4.552 4.350 0.016 0.000 0.261 842 E C 1.168 177.254 176.600 -0.858 0.000 0.974 842 E CA 1.201 56.849 56.400 -1.254 0.000 0.936 842 E CB -0.667 28.653 29.700 -0.634 0.000 0.926 842 E HN 0.790 nan 8.360 nan 0.000 0.459 843 G N 2.713 110.894 108.800 -1.032 0.000 2.195 843 G HA2 -0.364 3.605 3.960 0.016 0.000 0.246 843 G HA3 -0.364 3.605 3.960 0.016 0.000 0.246 843 G C 0.974 175.656 174.900 -0.363 0.000 0.984 843 G CA 0.431 45.218 45.100 -0.521 0.000 0.633 843 G HN 0.848 nan 8.290 nan 0.000 0.525 844 A N -0.209 122.332 122.820 -0.465 0.000 2.019 844 A HA 0.352 4.681 4.320 0.016 0.000 0.219 844 A C 1.616 179.388 177.584 0.313 0.000 1.164 844 A CA 2.022 54.025 52.037 -0.056 0.000 0.644 844 A CB -0.385 18.606 19.000 -0.015 0.000 0.805 844 A HN 0.680 nan 8.150 nan 0.000 0.449 845 F N -0.001 119.853 119.950 -0.161 0.000 2.639 845 F HA 0.174 4.714 4.527 0.021 0.000 0.300 845 F C 1.667 177.446 175.800 -0.035 0.000 1.109 845 F CA -1.135 56.792 58.000 -0.121 0.000 1.335 845 F CB -1.343 37.443 39.000 -0.357 0.000 1.014 845 F HN 0.354 nan 8.300 nan 0.000 0.537 846 N N 1.162 119.927 118.700 0.109 0.000 2.061 846 N HA -0.204 4.545 4.740 0.016 0.000 0.193 846 N C 0.690 176.265 175.510 0.109 0.000 1.030 846 N CA 1.883 54.981 53.050 0.081 0.000 0.856 846 N CB 0.114 38.608 38.487 0.012 0.000 1.023 846 N HN 0.162 nan 8.380 nan 0.000 0.424 847 D N 0.224 120.687 120.400 0.104 0.000 2.339 847 D HA 0.117 4.767 4.640 0.016 0.000 0.217 847 D C 0.345 176.690 176.300 0.074 0.000 1.050 847 D CA 0.073 54.123 54.000 0.083 0.000 0.856 847 D CB 0.127 40.971 40.800 0.074 0.000 0.922 847 D HN 0.296 nan 8.370 nan 0.000 0.518 848 L N 1.607 122.879 121.223 0.082 0.000 2.672 848 L HA 0.095 4.444 4.340 0.016 0.000 0.238 848 L C 1.367 178.304 176.870 0.112 0.000 1.392 848 L CA -0.101 54.756 54.840 0.028 0.000 1.238 848 L CB -0.490 41.493 42.059 -0.125 0.000 1.548 848 L HN -0.044 nan 8.230 nan 0.000 0.423 849 S N -1.112 114.644 115.700 0.094 0.000 2.522 849 S HA -0.007 4.472 4.470 0.016 0.000 0.227 849 S C 1.700 176.334 174.600 0.058 0.000 0.986 849 S CA 0.454 58.712 58.200 0.096 0.000 0.929 849 S CB 0.247 63.490 63.200 0.071 0.000 0.769 849 S HN 0.510 nan 8.310 nan 0.000 0.529 850 A N 0.527 123.369 122.820 0.037 0.000 2.308 850 A HA 0.498 4.827 4.320 0.016 0.000 0.217 850 A C 0.602 178.197 177.584 0.018 0.000 1.216 850 A CA -0.388 51.659 52.037 0.017 0.000 0.864 850 A CB -0.251 18.750 19.000 0.002 0.000 0.902 850 A HN 0.455 nan 8.150 nan 0.000 0.499 851 L N 1.720 122.970 121.223 0.045 0.000 2.477 851 L HA 0.186 4.536 4.340 0.016 0.000 0.272 851 L C 1.308 178.223 176.870 0.074 0.000 1.157 851 L CA 1.076 55.948 54.840 0.054 0.000 0.889 851 L CB 0.763 42.871 42.059 0.081 0.000 1.158 851 L HN 0.265 nan 8.230 nan 0.000 0.473 852 S N 2.381 118.113 115.700 0.053 0.000 2.559 852 S HA 0.195 4.674 4.470 0.016 0.000 0.226 852 S C 0.388 175.028 174.600 0.066 0.000 1.030 852 S CA -0.114 58.103 58.200 0.028 0.000 0.956 852 S CB -0.223 62.985 63.200 0.013 0.000 0.900 852 S HN 0.761 nan 8.310 nan 0.000 0.510 853 H N -0.141 118.942 119.070 0.021 0.000 3.018 853 H HA 0.616 5.181 4.556 0.015 0.000 0.334 853 H C -1.850 173.495 175.328 0.030 0.000 0.983 853 H CA -0.914 55.152 56.048 0.030 0.000 1.363 853 H CB 1.310 31.075 29.762 0.005 0.000 1.668 853 H HN 0.228 nan 8.280 nan 0.000 0.513 854 L N 4.617 126.055 121.223 0.358 0.000 2.307 854 L HA 0.741 5.090 4.340 0.016 0.000 0.284 854 L C -1.040 175.972 176.870 0.238 0.000 1.023 854 L CA -0.355 54.611 54.840 0.211 0.000 0.810 854 L CB 1.281 43.489 42.059 0.249 0.000 1.231 854 L HN 0.670 nan 8.230 nan 0.000 0.423 855 A N 5.831 128.710 122.820 0.098 0.000 2.291 855 A HA 0.650 4.980 4.320 0.016 0.000 0.311 855 A C -0.111 177.536 177.584 0.106 0.000 1.224 855 A CA -0.281 51.818 52.037 0.104 0.000 0.821 855 A CB 0.505 19.514 19.000 0.014 0.000 1.172 855 A HN 0.889 nan 8.150 nan 0.000 0.494 856 I N 2.433 123.081 120.570 0.130 0.000 3.820 856 I HA 0.264 4.443 4.170 0.016 0.000 0.323 856 I C 0.907 177.056 176.117 0.053 0.000 1.482 856 I CA -0.135 61.217 61.300 0.087 0.000 1.048 856 I CB 0.182 38.240 38.000 0.097 0.000 1.436 856 I HN 0.751 nan 8.210 nan 0.000 0.575 857 G N 0.411 109.277 108.800 0.109 0.000 2.651 857 G HA2 0.398 4.368 3.960 0.016 0.000 0.260 857 G HA3 0.398 4.368 3.960 0.016 0.000 0.260 857 G C 0.770 175.485 174.900 -0.309 0.000 1.216 857 G CA 0.273 45.394 45.100 0.035 0.000 0.913 857 G HN 0.805 nan 8.290 nan 0.000 0.535 858 A N -0.119 122.559 122.820 -0.236 0.000 2.745 858 A HA -0.164 4.166 4.320 0.016 0.000 0.296 858 A C 0.426 177.895 177.584 -0.191 0.000 1.500 858 A CA 0.901 52.781 52.037 -0.262 0.000 0.766 858 A CB -2.045 16.675 19.000 -0.466 0.000 1.030 858 A HN 0.673 nan 8.150 nan 0.000 0.489 859 N N -0.132 118.510 118.700 -0.097 0.000 2.225 859 N HA 0.528 5.278 4.740 0.016 0.000 0.298 859 N C -3.011 172.497 175.510 -0.003 0.000 1.076 859 N CA -1.365 51.660 53.050 -0.041 0.000 0.792 859 N CB 2.292 40.765 38.487 -0.023 0.000 1.498 859 N HN 0.165 nan 8.380 nan 0.000 0.474 860 P HA 0.192 nan 4.420 nan 0.000 0.225 860 P C -0.189 177.149 177.300 0.064 0.000 1.813 860 P CA -0.116 63.005 63.100 0.036 0.000 1.013 860 P CB -0.136 31.587 31.700 0.038 0.000 1.961 861 L N 1.968 123.222 121.223 0.053 0.000 2.499 861 L HA 0.076 4.426 4.340 0.016 0.000 0.273 861 L C 0.619 177.549 176.870 0.100 0.000 1.195 861 L CA -0.309 54.574 54.840 0.072 0.000 0.882 861 L CB -0.150 41.938 42.059 0.048 0.000 1.133 861 L HN 0.242 nan 8.230 nan 0.000 0.483 862 Y N 3.295 123.597 120.300 0.002 0.000 2.504 862 Y HA 0.211 4.766 4.550 0.008 0.000 0.339 862 Y C 0.054 175.953 175.900 -0.002 0.000 0.974 862 Y CA -0.706 57.389 58.100 -0.009 0.000 1.232 862 Y CB 0.677 39.138 38.460 0.002 0.000 1.108 862 Y HN 0.546 nan 8.280 nan 0.000 0.509 863 c N 6.750 125.151 118.600 -0.331 0.000 2.700 863 c HA 0.186 4.765 4.570 0.016 0.000 0.529 863 c C 0.382 174.232 174.090 -0.400 0.000 1.093 863 c CA -0.807 55.340 56.329 -0.305 0.000 1.320 863 c CB -2.527 39.619 42.510 -0.607 0.000 1.478 863 c HN 0.824 nan 8.230 nan 0.000 0.598 864 D N -0.130 120.160 120.400 -0.183 0.000 2.530 864 D HA 0.103 4.753 4.640 0.016 0.000 0.282 864 D C 1.505 177.885 176.300 0.134 0.000 1.204 864 D CA -0.613 53.351 54.000 -0.061 0.000 1.093 864 D CB -0.213 40.613 40.800 0.044 0.000 1.154 864 D HN 0.349 nan 8.370 nan 0.000 0.593 865 c N -1.278 117.401 118.600 0.133 0.000 2.432 865 c HA 0.036 4.616 4.570 0.016 0.000 0.282 865 c C 1.681 175.878 174.090 0.178 0.000 1.388 865 c CA 0.399 56.820 56.329 0.154 0.000 1.777 865 c CB -1.878 40.699 42.510 0.112 0.000 1.882 865 c HN 0.536 nan 8.230 nan 0.000 0.520 866 N N 0.432 119.245 118.700 0.189 0.000 2.521 866 N HA 0.073 4.823 4.740 0.016 0.000 0.188 866 N C 1.411 177.086 175.510 0.275 0.000 1.146 866 N CA 0.713 53.895 53.050 0.219 0.000 0.893 866 N CB -0.166 38.432 38.487 0.185 0.000 0.975 866 N HN 0.663 nan 8.380 nan 0.000 0.451 867 M N -0.179 119.542 119.600 0.202 0.000 2.313 867 M HA 0.109 4.599 4.480 0.016 0.000 0.273 867 M C 1.645 177.829 176.300 -0.193 0.000 1.049 867 M CA 0.030 55.347 55.300 0.028 0.000 1.004 867 M CB 0.543 33.228 32.600 0.143 0.000 1.461 867 M HN 0.027 nan 8.290 nan 0.000 0.514 868 Q N 0.867 120.646 119.800 -0.035 0.000 2.135 868 Q HA -0.193 4.156 4.340 0.016 0.000 0.204 868 Q C 1.789 177.617 176.000 -0.286 0.000 0.981 868 Q CA 2.357 58.015 55.803 -0.242 0.000 0.856 868 Q CB -0.318 28.422 28.738 0.003 0.000 0.902 868 Q HN 0.865 nan 8.270 nan 0.000 0.425 869 W N 0.320 121.549 121.300 -0.119 0.000 2.374 869 W HA -0.190 4.474 4.660 0.007 0.000 0.288 869 W C 1.334 177.812 176.519 -0.069 0.000 1.218 869 W CA 0.349 57.647 57.345 -0.079 0.000 1.245 869 W CB -0.768 28.657 29.460 -0.059 0.000 1.126 869 W HN 0.255 nan 8.180 nan 0.000 0.545 870 L N 2.211 122.548 121.223 -1.477 0.000 2.109 870 L HA -0.094 4.255 4.340 0.016 0.000 0.207 870 L C 3.050 179.589 176.870 -0.553 0.000 1.086 870 L CA 2.576 56.597 54.840 -1.365 0.000 0.760 870 L CB -1.151 40.004 42.059 -1.506 0.000 0.910 870 L HN 0.061 nan 8.230 nan 0.000 0.437 871 S N -0.618 114.692 115.700 -0.650 0.000 2.359 871 S HA -0.229 4.251 4.470 0.016 0.000 0.224 871 S C 1.763 176.183 174.600 -0.300 0.000 1.035 871 S CA 1.796 59.653 58.200 -0.572 0.000 1.018 871 S CB -0.460 62.015 63.200 -1.208 0.000 0.876 871 S HN 0.585 nan 8.310 nan 0.000 0.448 872 D N -0.253 120.004 120.400 -0.240 0.000 2.117 872 D HA -0.096 4.553 4.640 0.016 0.000 0.197 872 D C 1.392 177.695 176.300 0.005 0.000 0.987 872 D CA 1.017 54.964 54.000 -0.088 0.000 0.829 872 D CB -0.540 40.250 40.800 -0.016 0.000 0.961 872 D HN 0.669 nan 8.370 nan 0.000 0.460 873 W N 1.730 122.975 121.300 -0.092 0.000 2.355 873 W HA -0.223 4.447 4.660 0.017 0.000 0.309 873 W C 2.246 178.743 176.519 -0.036 0.000 1.206 873 W CA 2.368 59.718 57.345 0.008 0.000 1.284 873 W CB -0.158 29.379 29.460 0.128 0.000 1.145 873 W HN -0.065 nan 8.180 nan 0.000 0.502 874 V N -1.311 118.713 119.914 0.183 0.000 2.871 874 V HA -0.076 4.054 4.120 0.016 0.000 0.256 874 V C 1.754 177.747 176.094 -0.169 0.000 1.082 874 V CA 1.882 64.201 62.300 0.033 0.000 1.105 874 V CB -0.723 31.184 31.823 0.139 0.000 0.713 874 V HN 0.153 nan 8.190 nan 0.000 0.473 875 K N 1.766 122.066 120.400 -0.167 0.000 2.365 875 K HA 0.029 4.358 4.320 0.016 0.000 0.197 875 K C 2.341 178.780 176.600 -0.269 0.000 1.042 875 K CA 1.174 57.334 56.287 -0.212 0.000 0.987 875 K CB -0.090 32.317 32.500 -0.155 0.000 0.779 875 K HN 0.747 nan 8.250 nan 0.000 0.484 876 S N 0.134 115.665 115.700 -0.282 0.000 2.406 876 S HA -0.014 4.465 4.470 0.016 0.000 0.228 876 S C 0.545 174.957 174.600 -0.314 0.000 1.020 876 S CA 0.473 58.511 58.200 -0.270 0.000 0.965 876 S CB 0.123 63.163 63.200 -0.267 0.000 0.798 876 S HN 0.040 nan 8.310 nan 0.000 0.488 877 E N -0.412 119.544 120.200 -0.407 0.000 2.430 877 E HA 0.322 4.681 4.350 0.016 0.000 0.279 877 E C -1.793 174.551 176.600 -0.427 0.000 1.003 877 E CA -0.762 55.418 56.400 -0.366 0.000 0.801 877 E CB 0.794 30.314 29.700 -0.301 0.000 1.313 877 E HN 0.309 nan 8.360 nan 0.000 0.459 878 Y N 1.390 121.589 120.300 -0.170 0.000 2.587 878 Y HA 0.128 4.688 4.550 0.017 0.000 0.344 878 Y C 1.510 177.298 175.900 -0.187 0.000 1.061 878 Y CA 0.625 58.633 58.100 -0.153 0.000 1.370 878 Y CB 0.524 38.911 38.460 -0.121 0.000 1.163 878 Y HN 0.286 nan 8.280 nan 0.000 0.527 879 K N 1.022 121.369 120.400 -0.087 0.000 2.585 879 K HA 0.095 4.425 4.320 0.016 0.000 0.210 879 K C -0.046 176.540 176.600 -0.024 0.000 1.504 879 K CA 0.034 56.266 56.287 -0.093 0.000 1.029 879 K CB 1.252 33.642 32.500 -0.183 0.000 1.332 879 K HN 0.366 nan 8.250 nan 0.000 0.569 880 E N 1.917 122.124 120.200 0.011 0.000 2.263 880 E HA 0.195 4.554 4.350 0.016 0.000 0.268 880 E C -2.545 174.087 176.600 0.053 0.000 0.884 880 E CA -1.756 54.691 56.400 0.079 0.000 0.766 880 E CB 2.175 31.961 29.700 0.143 0.000 1.196 880 E HN -0.123 nan 8.360 nan 0.000 0.416 881 P HA 0.205 nan 4.420 nan 0.000 0.244 881 P C 0.436 177.780 177.300 0.073 0.000 1.632 881 P CA 0.234 63.370 63.100 0.061 0.000 0.944 881 P CB -0.257 31.487 31.700 0.073 0.000 1.569 882 G N 0.868 109.714 108.800 0.078 0.000 2.256 882 G HA2 -0.213 3.757 3.960 0.016 0.000 0.272 882 G HA3 -0.213 3.757 3.960 0.016 0.000 0.272 882 G C 0.511 175.457 174.900 0.076 0.000 1.076 882 G CA -0.095 45.047 45.100 0.071 0.000 0.882 882 G HN 0.325 nan 8.290 nan 0.000 0.497 883 I N -0.390 120.236 120.570 0.094 0.000 3.565 883 I HA 0.313 4.492 4.170 0.016 0.000 0.287 883 I C 1.968 178.142 176.117 0.094 0.000 1.193 883 I CA 0.782 62.145 61.300 0.104 0.000 1.402 883 I CB -1.184 36.904 38.000 0.146 0.000 1.284 883 I HN 0.506 nan 8.210 nan 0.000 0.454 884 A N 3.137 126.014 122.820 0.095 0.000 2.548 884 A HA 0.261 4.591 4.320 0.016 0.000 0.247 884 A C 0.309 177.928 177.584 0.059 0.000 1.067 884 A CA 0.443 52.525 52.037 0.075 0.000 0.757 884 A CB -0.152 18.897 19.000 0.081 0.000 0.996 884 A HN 0.369 nan 8.150 nan 0.000 0.504 885 R N 1.197 121.722 120.500 0.041 0.000 2.744 885 R HA 0.406 4.756 4.340 0.016 0.000 0.279 885 R C -1.203 175.104 176.300 0.013 0.000 0.977 885 R CA -0.698 55.419 56.100 0.028 0.000 0.906 885 R CB 1.823 32.135 30.300 0.020 0.000 1.197 885 R HN 0.773 nan 8.270 nan 0.000 0.463 886 c N 1.830 120.423 118.600 -0.013 0.000 2.632 886 c HA 0.190 4.770 4.570 0.016 0.000 0.415 886 c C 1.798 175.863 174.090 -0.042 0.000 1.332 886 c CA -0.166 56.132 56.329 -0.053 0.000 1.874 886 c CB 0.279 42.700 42.510 -0.150 0.000 2.596 886 c HN 0.959 nan 8.230 nan 0.000 0.590 887 A N 2.567 125.375 122.820 -0.020 0.000 2.081 887 A HA 0.539 4.869 4.320 0.016 0.000 0.214 887 A C 1.082 178.655 177.584 -0.018 0.000 1.158 887 A CA 0.987 53.024 52.037 0.001 0.000 0.724 887 A CB -0.226 18.798 19.000 0.040 0.000 0.826 887 A HN 1.368 nan 8.150 nan 0.000 0.463 888 G N -1.672 107.080 108.800 -0.079 0.000 2.321 888 G HA2 0.430 4.400 3.960 0.016 0.000 0.296 888 G HA3 0.430 4.400 3.960 0.016 0.000 0.296 888 G C -3.517 171.122 174.900 -0.435 0.000 1.287 888 G CA -0.347 44.660 45.100 -0.154 0.000 0.846 888 G HN -0.046 nan 8.290 nan 0.000 0.508 889 P HA 0.449 nan 4.420 nan 0.000 0.277 889 P C 1.180 178.367 177.300 -0.188 0.000 1.240 889 P CA 1.379 64.292 63.100 -0.313 0.000 0.798 889 P CB 1.190 32.687 31.700 -0.338 0.000 0.979 890 G N 2.739 111.487 108.800 -0.088 0.000 2.660 890 G HA2 -0.336 3.633 3.960 0.016 0.000 0.321 890 G HA3 -0.336 3.633 3.960 0.016 0.000 0.321 890 G C 1.002 175.853 174.900 -0.081 0.000 1.246 890 G CA 0.338 45.397 45.100 -0.068 0.000 1.000 890 G HN 0.535 nan 8.290 nan 0.000 0.550 891 E N 0.483 120.631 120.200 -0.086 0.000 2.409 891 E HA -0.009 4.350 4.350 0.016 0.000 0.198 891 E C 2.654 179.187 176.600 -0.112 0.000 1.024 891 E CA 0.917 57.267 56.400 -0.082 0.000 0.861 891 E CB -0.171 29.486 29.700 -0.071 0.000 0.788 891 E HN 0.472 nan 8.360 nan 0.000 0.521 892 M N 0.136 119.637 119.600 -0.164 0.000 2.476 892 M HA 0.047 4.536 4.480 0.016 0.000 0.262 892 M C 0.984 177.188 176.300 -0.160 0.000 1.079 892 M CA 0.088 55.258 55.300 -0.216 0.000 1.104 892 M CB -0.965 31.424 32.600 -0.352 0.000 1.409 892 M HN -0.171 nan 8.290 nan 0.000 0.467 893 A N 1.974 124.725 122.820 -0.115 0.000 2.580 893 A HA 0.023 4.353 4.320 0.016 0.000 0.244 893 A C 0.630 178.182 177.584 -0.053 0.000 1.045 893 A CA 0.546 52.541 52.037 -0.070 0.000 0.761 893 A CB -0.339 18.634 19.000 -0.045 0.000 0.962 893 A HN 0.660 nan 8.150 nan 0.000 0.512 894 D N -0.477 119.900 120.400 -0.038 0.000 3.006 894 D HA -0.105 4.545 4.640 0.016 0.000 0.205 894 D C -0.183 176.105 176.300 -0.021 0.000 1.075 894 D CA 1.534 55.522 54.000 -0.020 0.000 1.000 894 D CB -0.811 39.981 40.800 -0.013 0.000 1.097 894 D HN 0.626 nan 8.370 nan 0.000 0.426 895 K N 0.601 120.976 120.400 -0.041 0.000 2.174 895 K HA 0.432 4.761 4.320 0.016 0.000 0.275 895 K C 0.849 177.447 176.600 -0.005 0.000 1.015 895 K CA -0.560 55.706 56.287 -0.033 0.000 0.933 895 K CB 1.113 33.569 32.500 -0.073 0.000 1.025 895 K HN 0.159 nan 8.250 nan 0.000 0.463 896 L N 3.508 124.744 121.223 0.022 0.000 2.416 896 L HA -0.018 4.331 4.340 0.016 0.000 0.272 896 L C 1.819 178.742 176.870 0.088 0.000 1.161 896 L CA -0.232 54.637 54.840 0.048 0.000 0.845 896 L CB 0.395 42.482 42.059 0.047 0.000 1.119 896 L HN 0.496 nan 8.230 nan 0.000 0.464 897 L N 3.778 125.063 121.223 0.103 0.000 2.017 897 L HA -0.213 4.136 4.340 0.016 0.000 0.208 897 L C 1.999 178.924 176.870 0.093 0.000 1.073 897 L CA 1.694 56.624 54.840 0.150 0.000 0.745 897 L CB -0.466 41.653 42.059 0.100 0.000 0.894 897 L HN 0.631 nan 8.230 nan 0.000 0.432 898 L N -0.576 120.683 121.223 0.061 0.000 2.021 898 L HA -0.241 4.109 4.340 0.016 0.000 0.215 898 L C 2.247 179.125 176.870 0.014 0.000 1.074 898 L CA 2.763 57.620 54.840 0.028 0.000 0.760 898 L CB -0.887 41.194 42.059 0.037 0.000 0.889 898 L HN 0.661 nan 8.230 nan 0.000 0.433 899 T N -6.711 107.867 114.554 0.039 0.000 3.003 899 T HA 0.172 4.532 4.350 0.016 0.000 0.261 899 T C 0.713 175.445 174.700 0.053 0.000 1.003 899 T CA 0.149 62.267 62.100 0.031 0.000 0.917 899 T CB -0.572 68.314 68.868 0.030 0.000 1.084 899 T HN 0.195 nan 8.240 nan 0.000 0.522 900 T N 5.141 119.754 114.554 0.098 0.000 2.834 900 T HA 0.332 4.691 4.350 0.016 0.000 0.298 900 T C -2.613 172.205 174.700 0.197 0.000 0.966 900 T CA -0.725 61.456 62.100 0.135 0.000 1.141 900 T CB 0.762 69.714 68.868 0.140 0.000 0.905 900 T HN 0.173 nan 8.240 nan 0.000 0.535 901 P HA 0.135 nan 4.420 nan 0.000 0.265 901 P C 0.567 177.984 177.300 0.195 0.000 1.193 901 P CA -0.004 63.160 63.100 0.108 0.000 0.765 901 P CB 0.469 32.209 31.700 0.067 0.000 0.823 902 S N 2.272 118.010 115.700 0.063 0.000 2.419 902 S HA -0.183 4.297 4.470 0.016 0.000 0.235 902 S C 1.634 176.328 174.600 0.157 0.000 1.019 902 S CA 1.080 59.279 58.200 -0.002 0.000 0.982 902 S CB -0.432 62.687 63.200 -0.135 0.000 0.789 902 S HN 0.542 nan 8.310 nan 0.000 0.490 903 K N 0.990 121.458 120.400 0.113 0.000 2.281 903 K HA -0.065 4.265 4.320 0.016 0.000 0.203 903 K C 1.354 178.024 176.600 0.117 0.000 1.046 903 K CA 0.826 57.169 56.287 0.093 0.000 0.938 903 K CB 0.091 32.623 32.500 0.054 0.000 0.737 903 K HN 0.094 nan 8.250 nan 0.000 0.458 904 K N -0.163 120.338 120.400 0.167 0.000 2.426 904 K HA 0.007 4.337 4.320 0.016 0.000 0.193 904 K C -0.059 176.542 176.600 0.002 0.000 1.028 904 K CA 0.341 56.663 56.287 0.059 0.000 1.047 904 K CB 0.215 32.706 32.500 -0.014 0.000 0.821 904 K HN 0.075 nan 8.250 nan 0.000 0.513 905 F N 2.527 122.450 119.950 -0.045 0.000 2.515 905 F HA 0.042 4.575 4.527 0.011 0.000 0.353 905 F C 0.916 176.696 175.800 -0.033 0.000 1.213 905 F CA -0.394 57.573 58.000 -0.055 0.000 1.194 905 F CB 0.284 39.251 39.000 -0.055 0.000 1.488 905 F HN -0.155 nan 8.300 nan 0.000 0.619 906 T N -0.745 113.834 114.554 0.043 0.000 2.924 906 T HA 0.752 5.111 4.350 0.016 0.000 0.291 906 T C -0.411 174.306 174.700 0.027 0.000 1.045 906 T CA -0.783 61.342 62.100 0.041 0.000 1.015 906 T CB 1.625 70.502 68.868 0.015 0.000 1.103 906 T HN 0.361 nan 8.240 nan 0.000 0.496 907 c N 0.000 118.628 118.600 0.047 0.000 2.653 907 c HA 0.000 4.580 4.570 0.016 0.000 0.325 907 c CA 0.000 56.360 56.329 0.052 0.000 1.963 907 c CB 0.000 42.553 42.510 0.071 0.000 2.134 907 c HN 0.000 nan 8.230 nan 0.000 0.568