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 2c38_1_L DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 0.001 0.000 0.687 3 E N -0.661 119.539 120.200 0.000 0.000 2.641 3 E HA 0.328 4.678 4.350 0.000 0.000 0.201 3 E C 0.702 177.301 176.600 -0.001 0.000 0.921 3 E CA 0.255 56.655 56.400 -0.000 0.000 1.551 3 E CB 0.110 29.810 29.700 -0.000 0.000 1.640 3 E HN 0.335 nan 8.360 nan 0.000 0.906 4 M N 2.120 121.718 119.600 -0.002 0.000 3.709 4 M HA 0.324 4.805 4.480 0.000 0.000 0.202 4 M C -0.517 175.780 176.300 -0.004 0.000 1.360 4 M CA -0.367 54.931 55.300 -0.003 0.000 1.600 4 M CB -0.141 32.457 32.600 -0.003 0.000 1.061 4 M HN 0.185 nan 8.290 nan 0.000 0.575 5 L N 1.079 122.299 121.223 -0.004 0.000 2.400 5 L HA 0.506 4.846 4.340 0.000 0.000 0.264 5 L C -0.299 176.566 176.870 -0.009 0.000 1.061 5 L CA -0.087 54.750 54.840 -0.005 0.000 0.799 5 L CB 1.451 43.509 42.059 -0.003 0.000 1.240 5 L HN 0.476 nan 8.230 nan 0.000 0.461 6 Q N 1.268 121.060 119.800 -0.012 0.000 2.394 6 Q HA 0.638 4.979 4.340 0.000 0.000 0.273 6 Q C -1.356 174.631 176.000 -0.021 0.000 1.089 6 Q CA -1.046 54.746 55.803 -0.018 0.000 0.812 6 Q CB 1.986 30.710 28.738 -0.023 0.000 1.353 6 Q HN 0.656 nan 8.270 nan 0.000 0.438 7 V N 1.290 121.189 119.914 -0.025 0.000 3.096 7 V HA 0.144 4.264 4.120 0.000 0.000 0.306 7 V C 0.627 176.689 176.094 -0.053 0.000 1.088 7 V CA -0.223 62.060 62.300 -0.028 0.000 1.129 7 V CB 0.879 32.690 31.823 -0.021 0.000 1.014 7 V HN 0.930 nan 8.190 nan 0.000 0.486 8 E N 1.046 121.213 120.200 -0.055 0.000 2.065 8 E HA 0.028 4.378 4.350 0.000 0.000 0.191 8 E C 1.283 177.749 176.600 -0.225 0.000 0.960 8 E CA 0.084 56.427 56.400 -0.095 0.000 0.824 8 E CB -0.181 29.497 29.700 -0.036 0.000 0.793 8 E HN 0.685 nan 8.360 nan 0.000 0.459 9 R N 3.054 123.409 120.500 -0.241 0.000 2.730 9 R HA -0.063 4.278 4.340 0.000 0.000 0.327 9 R C -2.184 173.873 176.300 -0.405 0.000 0.825 9 R CA -0.550 55.278 56.100 -0.453 0.000 1.130 9 R CB -0.456 29.791 30.300 -0.088 0.000 0.883 9 R HN -0.165 nan 8.270 nan 0.000 0.407 10 P HA -0.042 nan 4.420 nan 0.000 0.266 10 P C -0.576 176.582 177.300 -0.235 0.000 1.193 10 P CA 0.262 63.141 63.100 -0.369 0.000 0.770 10 P CB 0.425 31.857 31.700 -0.447 0.000 0.836 11 K N 2.502 122.820 120.400 -0.138 0.000 2.350 11 K HA 0.132 4.452 4.320 0.000 0.000 0.279 11 K C 0.958 177.527 176.600 -0.051 0.000 1.027 11 K CA 0.185 56.427 56.287 -0.075 0.000 0.969 11 K CB 0.432 32.901 32.500 -0.052 0.000 0.954 11 K HN 0.472 nan 8.250 nan 0.000 0.474 12 L N 2.305 123.518 121.223 -0.017 0.000 2.500 12 L HA 0.176 4.516 4.340 0.000 0.000 0.219 12 L C 0.502 177.382 176.870 0.016 0.000 1.057 12 L CA 0.203 55.050 54.840 0.012 0.000 0.854 12 L CB 0.329 42.415 42.059 0.046 0.000 1.078 12 L HN 0.402 nan 8.230 nan 0.000 0.480 13 I N 1.647 122.224 120.570 0.011 0.000 2.330 13 I HA 0.281 4.451 4.170 0.000 0.000 0.286 13 I C 0.235 176.355 176.117 0.004 0.000 1.025 13 I CA -0.045 61.262 61.300 0.012 0.000 1.197 13 I CB 0.940 38.949 38.000 0.016 0.000 1.358 13 I HN 0.061 nan 8.210 nan 0.000 0.467 14 L N 3.319 124.544 121.223 0.003 0.000 2.793 14 L HA 0.472 4.812 4.340 0.000 0.000 0.188 14 L C 0.440 177.310 176.870 -0.000 0.000 1.949 14 L CA -0.852 53.986 54.840 -0.002 0.000 2.556 14 L CB 0.158 42.214 42.059 -0.005 0.000 2.898 14 L HN 0.347 nan 8.230 nan 0.000 0.621 15 D N -0.195 120.204 120.400 -0.002 0.000 2.372 15 D HA 0.086 4.727 4.640 0.000 0.000 0.243 15 D C -0.230 176.071 176.300 0.002 0.000 1.121 15 D CA 0.235 54.235 54.000 -0.001 0.000 0.898 15 D CB 0.356 41.155 40.800 -0.002 0.000 1.202 15 D HN 0.402 nan 8.370 nan 0.000 0.428 16 D N 1.388 121.789 120.400 0.002 0.000 3.565 16 D HA -0.188 4.453 4.640 0.000 0.000 0.257 16 D C 1.049 177.353 176.300 0.006 0.000 1.938 16 D CA 1.237 55.239 54.000 0.004 0.000 1.130 16 D CB -0.791 40.011 40.800 0.003 0.000 0.859 16 D HN 0.575 nan 8.370 nan 0.000 1.039 17 G N -0.030 108.774 108.800 0.008 0.000 2.708 17 G HA2 -0.068 3.892 3.960 0.000 0.000 0.210 17 G HA3 -0.068 3.892 3.960 0.000 0.000 0.210 17 G C 0.541 175.448 174.900 0.012 0.000 1.141 17 G CA 0.736 45.842 45.100 0.010 0.000 0.788 17 G HN 0.249 nan 8.290 nan 0.000 0.531 18 K N 0.556 120.962 120.400 0.010 0.000 2.174 18 K HA 0.423 4.743 4.320 0.000 0.000 0.275 18 K C 0.657 177.265 176.600 0.013 0.000 1.015 18 K CA -0.433 55.861 56.287 0.011 0.000 0.933 18 K CB 1.225 33.730 32.500 0.008 0.000 1.025 18 K HN 0.084 nan 8.250 nan 0.000 0.463 19 R N -0.132 120.379 120.500 0.017 0.000 2.517 19 R HA 0.103 4.443 4.340 0.000 0.000 0.250 19 R C 1.573 177.885 176.300 0.019 0.000 1.213 19 R CA -0.130 55.984 56.100 0.022 0.000 1.146 19 R CB 0.233 30.551 30.300 0.030 0.000 1.279 19 R HN 0.772 nan 8.270 nan 0.000 0.597 20 T N -1.373 113.196 114.554 0.025 0.000 2.833 20 T HA -0.155 4.195 4.350 0.000 0.000 0.269 20 T C 1.068 175.782 174.700 0.023 0.000 1.054 20 T CA 1.579 63.693 62.100 0.023 0.000 1.135 20 T CB -0.319 68.569 68.868 0.033 0.000 0.869 20 T HN 0.696 nan 8.240 nan 0.000 0.466 21 D N 0.848 121.265 120.400 0.028 0.000 2.328 21 D HA 0.268 4.908 4.640 0.000 0.000 0.221 21 D C 1.528 177.839 176.300 0.018 0.000 1.072 21 D CA 0.343 54.358 54.000 0.025 0.000 0.850 21 D CB -0.679 40.140 40.800 0.032 0.000 0.922 21 D HN 0.588 nan 8.370 nan 0.000 0.516 22 G N 0.424 109.233 108.800 0.016 0.000 2.159 22 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 22 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 22 G C 0.220 175.127 174.900 0.012 0.000 0.977 22 G CA -0.163 44.943 45.100 0.011 0.000 0.652 22 G HN 0.442 nan 8.290 nan 0.000 0.531 23 R N 0.367 120.878 120.500 0.018 0.000 2.459 23 R HA 0.482 4.822 4.340 0.000 0.000 0.281 23 R C 0.722 177.035 176.300 0.021 0.000 1.050 23 R CA -0.413 55.700 56.100 0.021 0.000 1.055 23 R CB 0.755 31.073 30.300 0.030 0.000 1.045 23 R HN 0.216 nan 8.270 nan 0.000 0.495 24 K N 2.354 122.767 120.400 0.021 0.000 2.180 24 K HA 0.073 4.393 4.320 0.000 0.000 0.251 24 K C -1.625 174.991 176.600 0.027 0.000 1.014 24 K CA -1.494 54.805 56.287 0.021 0.000 0.913 24 K CB 0.503 33.014 32.500 0.019 0.000 1.008 24 K HN 0.262 nan 8.250 nan 0.000 0.490 25 P HA -0.185 nan 4.420 nan 0.000 0.220 25 P C -0.082 177.237 177.300 0.030 0.000 1.144 25 P CA 1.375 64.491 63.100 0.027 0.000 0.800 25 P CB 0.115 31.829 31.700 0.024 0.000 0.772 26 D N -1.537 118.881 120.400 0.030 0.000 2.643 26 D HA 0.062 4.702 4.640 0.000 0.000 0.244 26 D C -0.200 176.128 176.300 0.047 0.000 1.257 26 D CA -0.063 53.958 54.000 0.034 0.000 0.831 26 D CB -0.088 40.729 40.800 0.027 0.000 1.043 26 D HN 0.168 nan 8.370 nan 0.000 0.488 27 E N 0.659 120.890 120.200 0.052 0.000 2.187 27 E HA 0.405 4.755 4.350 0.000 0.000 0.268 27 E C -0.184 176.471 176.600 0.090 0.000 0.896 27 E CA -0.858 55.584 56.400 0.071 0.000 0.766 27 E CB 2.696 32.427 29.700 0.052 0.000 1.142 27 E HN 0.131 nan 8.360 nan 0.000 0.408 28 L N 2.649 123.956 121.223 0.141 0.000 2.436 28 L HA 0.325 4.665 4.340 0.000 0.000 0.265 28 L C 0.955 177.929 176.870 0.175 0.000 1.168 28 L CA -0.296 54.647 54.840 0.172 0.000 0.815 28 L CB 0.479 42.684 42.059 0.244 0.000 1.109 28 L HN 0.354 nan 8.230 nan 0.000 0.462 29 R N 0.351 120.943 120.500 0.153 0.000 2.726 29 R HA 0.165 4.505 4.340 0.000 0.000 0.272 29 R C 0.045 176.456 176.300 0.184 0.000 1.097 29 R CA -0.461 55.718 56.100 0.131 0.000 1.198 29 R CB 0.580 30.946 30.300 0.109 0.000 1.114 29 R HN 0.732 nan 8.270 nan 0.000 0.550 30 S N 0.994 116.764 115.700 0.116 0.000 2.516 30 S HA 0.189 4.660 4.470 0.000 0.000 0.282 30 S C 0.257 174.964 174.600 0.178 0.000 1.286 30 S CA -0.418 57.849 58.200 0.112 0.000 1.066 30 S CB 0.066 63.280 63.200 0.023 0.000 0.884 30 S HN 0.332 nan 8.310 nan 0.000 0.491 31 I N 2.598 123.332 120.570 0.273 0.000 2.412 31 I HA 0.492 4.662 4.170 0.000 0.000 0.296 31 I C 0.180 176.296 176.117 -0.001 0.000 0.987 31 I CA -0.441 60.949 61.300 0.150 0.000 1.180 31 I CB 1.668 39.744 38.000 0.127 0.000 1.340 31 I HN 0.650 nan 8.210 nan 0.000 0.455 32 K N 7.440 127.756 120.400 -0.140 0.000 2.565 32 K HA 0.622 4.942 4.320 0.000 0.000 0.249 32 K C -1.810 174.586 176.600 -0.340 0.000 0.958 32 K CA -0.447 55.717 56.287 -0.204 0.000 0.806 32 K CB 1.607 34.062 32.500 -0.075 0.000 1.194 32 K HN 0.536 nan 8.250 nan 0.000 0.434 33 I N 3.438 123.773 120.570 -0.390 0.000 2.608 33 I HA 0.370 4.540 4.170 0.000 0.000 0.295 33 I C -0.775 175.278 176.117 -0.106 0.000 1.049 33 I CA -0.691 60.393 61.300 -0.360 0.000 1.063 33 I CB 2.191 39.908 38.000 -0.471 0.000 1.248 33 I HN 0.632 nan 8.210 nan 0.000 0.424 34 E N 5.620 125.838 120.200 0.031 0.000 2.321 34 E HA 0.633 4.984 4.350 0.000 0.000 0.278 34 E C -1.935 174.714 176.600 0.081 0.000 0.902 34 E CA -0.897 55.592 56.400 0.149 0.000 0.758 34 E CB 2.292 32.173 29.700 0.302 0.000 1.213 34 E HN 0.212 nan 8.360 nan 0.000 0.426 35 L N 1.218 122.482 121.223 0.068 0.000 2.365 35 L HA 0.599 4.939 4.340 0.000 0.000 0.267 35 L C 1.228 178.115 176.870 0.027 0.000 1.033 35 L CA 0.737 55.603 54.840 0.042 0.000 0.802 35 L CB 1.144 43.221 42.059 0.031 0.000 1.267 35 L HN 0.963 nan 8.230 nan 0.000 0.457 36 G N 0.550 109.358 108.800 0.013 0.000 2.356 36 G HA2 -0.224 3.736 3.960 0.000 0.000 0.296 36 G HA3 -0.224 3.736 3.960 0.000 0.000 0.296 36 G C 0.668 175.567 174.900 -0.001 0.000 1.022 36 G CA 0.653 45.753 45.100 -0.001 0.000 0.961 36 G HN 0.549 nan 8.290 nan 0.000 0.510 37 V N -0.730 119.188 119.914 0.007 0.000 3.235 37 V HA 0.386 4.506 4.120 0.000 0.000 0.259 37 V C 1.264 177.361 176.094 0.006 0.000 1.133 37 V CA 1.032 63.337 62.300 0.007 0.000 1.128 37 V CB 0.016 31.851 31.823 0.021 0.000 0.757 37 V HN 0.409 nan 8.190 nan 0.000 0.469 38 L N 0.522 121.747 121.223 0.003 0.000 2.296 38 L HA 0.431 4.771 4.340 0.000 0.000 0.286 38 L C 1.082 177.949 176.870 -0.005 0.000 1.023 38 L CA -0.569 54.274 54.840 0.005 0.000 0.812 38 L CB 1.504 43.569 42.059 0.011 0.000 1.223 38 L HN -0.070 nan 8.230 nan 0.000 0.421 39 K N 1.355 121.759 120.400 0.005 0.000 2.026 39 K HA -0.096 4.224 4.320 0.000 0.000 0.208 39 K C 1.537 178.143 176.600 0.010 0.000 1.048 39 K CA 1.596 57.886 56.287 0.005 0.000 0.929 39 K CB -0.019 32.487 32.500 0.011 0.000 0.713 39 K HN 0.495 nan 8.250 nan 0.000 0.439 40 N N 0.047 118.768 118.700 0.035 0.000 2.416 40 N HA 0.028 4.769 4.740 0.000 0.000 0.177 40 N C 0.146 175.704 175.510 0.081 0.000 1.036 40 N CA 0.389 53.487 53.050 0.081 0.000 0.901 40 N CB 0.158 38.718 38.487 0.122 0.000 0.976 40 N HN 0.116 nan 8.380 nan 0.000 0.444 41 A N 0.919 123.697 122.820 -0.070 0.000 2.366 41 A HA 0.110 4.430 4.320 0.000 0.000 0.249 41 A C 0.752 178.138 177.584 -0.331 0.000 1.084 41 A CA -0.173 51.579 52.037 -0.474 0.000 0.794 41 A CB 0.525 19.281 19.000 -0.407 0.000 1.034 41 A HN 0.016 nan 8.150 nan 0.000 0.491 42 D N 0.230 120.366 120.400 -0.441 0.000 2.234 42 D HA 0.161 4.802 4.640 0.000 0.000 0.205 42 D C 0.810 177.015 176.300 -0.159 0.000 0.962 42 D CA 1.746 55.621 54.000 -0.209 0.000 0.855 42 D CB 0.249 40.951 40.800 -0.163 0.000 0.951 42 D HN 0.693 nan 8.370 nan 0.000 0.500 43 G N -0.613 108.072 108.800 -0.193 0.000 2.746 43 G HA2 0.515 4.475 3.960 0.000 0.000 0.297 43 G HA3 0.515 4.475 3.960 0.000 0.000 0.297 43 G C -1.152 173.691 174.900 -0.096 0.000 1.426 43 G CA -0.441 44.594 45.100 -0.109 0.000 0.989 43 G HN 0.034 nan 8.290 nan 0.000 0.520 44 S N -0.862 114.813 115.700 -0.042 0.000 2.579 44 S HA 0.947 5.418 4.470 0.000 0.000 0.272 44 S C -0.580 174.035 174.600 0.026 0.000 1.141 44 S CA -0.437 57.757 58.200 -0.009 0.000 0.843 44 S CB 2.084 65.278 63.200 -0.011 0.000 1.122 44 S HN 2.288 nan 8.310 nan 0.000 0.468 45 A N 1.094 123.947 122.820 0.055 0.000 2.566 45 A HA 0.734 5.054 4.320 0.000 0.000 0.297 45 A C -1.464 176.185 177.584 0.108 0.000 1.059 45 A CA -0.725 51.361 52.037 0.082 0.000 0.691 45 A CB 0.862 19.925 19.000 0.105 0.000 1.282 45 A HN 0.832 nan 8.150 nan 0.000 0.401 46 I N 1.626 122.261 120.570 0.108 0.000 2.354 46 I HA 0.476 4.646 4.170 0.000 0.000 0.292 46 I C -0.922 175.287 176.117 0.153 0.000 0.989 46 I CA -0.327 61.051 61.300 0.130 0.000 1.188 46 I CB 1.509 39.570 38.000 0.102 0.000 1.342 46 I HN 0.665 nan 8.210 nan 0.000 0.457 47 F N 5.364 125.347 119.950 0.056 0.000 2.507 47 F HA 0.470 4.997 4.527 0.000 0.000 0.325 47 F C -0.444 175.388 175.800 0.053 0.000 1.116 47 F CA -0.377 57.653 58.000 0.050 0.000 0.930 47 F CB 1.477 40.504 39.000 0.045 0.000 1.146 47 F HN 0.415 nan 8.300 nan 0.000 0.447 48 E N 7.016 127.415 120.200 0.331 0.000 2.241 48 E HA 0.351 4.701 4.350 0.000 0.000 0.263 48 E C -1.047 175.748 176.600 0.324 0.000 0.882 48 E CA -0.737 55.832 56.400 0.281 0.000 0.769 48 E CB 2.514 32.291 29.700 0.129 0.000 1.185 48 E HN 0.537 nan 8.360 nan 0.000 0.415 49 M N 2.465 122.255 119.600 0.317 0.000 2.114 49 M HA 0.314 4.794 4.480 0.000 0.000 0.332 49 M C 0.816 177.208 176.300 0.154 0.000 1.014 49 M CA -0.092 55.355 55.300 0.245 0.000 0.956 49 M CB 1.494 34.228 32.600 0.224 0.000 1.551 49 M HN 0.900 nan 8.290 nan 0.000 0.427 50 G N 3.786 112.664 108.800 0.129 0.000 2.665 50 G HA2 -0.357 3.603 3.960 0.000 0.000 0.326 50 G HA3 -0.357 3.603 3.960 0.000 0.000 0.326 50 G C 0.546 175.498 174.900 0.087 0.000 1.231 50 G CA 0.768 45.923 45.100 0.093 0.000 0.992 50 G HN 0.726 nan 8.290 nan 0.000 0.549 51 N N 1.221 119.968 118.700 0.078 0.000 2.236 51 N HA 0.162 4.902 4.740 0.000 0.000 0.196 51 N C 0.373 175.930 175.510 0.079 0.000 1.114 51 N CA 0.939 54.032 53.050 0.073 0.000 0.859 51 N CB 0.412 38.936 38.487 0.060 0.000 0.982 51 N HN 0.525 nan 8.380 nan 0.000 0.493 52 T N 1.723 116.330 114.554 0.087 0.000 2.737 52 T HA 0.285 4.635 4.350 0.000 0.000 0.296 52 T C 0.167 174.937 174.700 0.116 0.000 0.922 52 T CA -0.021 62.131 62.100 0.087 0.000 1.079 52 T CB 0.694 69.607 68.868 0.076 0.000 0.892 52 T HN -0.030 nan 8.240 nan 0.000 0.514 53 K N 2.095 122.559 120.400 0.105 0.000 2.545 53 K HA 0.673 4.993 4.320 0.000 0.000 0.252 53 K C -0.796 175.868 176.600 0.107 0.000 0.948 53 K CA -0.687 55.677 56.287 0.127 0.000 0.827 53 K CB 2.199 34.767 32.500 0.114 0.000 1.128 53 K HN 0.624 nan 8.250 nan 0.000 0.429 54 A N 3.398 126.295 122.820 0.128 0.000 2.356 54 A HA 0.765 5.085 4.320 0.000 0.000 0.323 54 A C -1.130 176.525 177.584 0.117 0.000 1.119 54 A CA -0.831 51.262 52.037 0.093 0.000 0.790 54 A CB 0.929 19.973 19.000 0.073 0.000 1.273 54 A HN 0.822 nan 8.150 nan 0.000 0.452 55 I N 0.883 121.508 120.570 0.091 0.000 2.465 55 I HA 0.690 4.860 4.170 0.000 0.000 0.291 55 I C -0.166 176.010 176.117 0.098 0.000 1.014 55 I CA -0.552 60.808 61.300 0.099 0.000 1.093 55 I CB 1.670 39.724 38.000 0.090 0.000 1.267 55 I HN 0.767 nan 8.210 nan 0.000 0.431 56 A N 6.139 129.021 122.820 0.103 0.000 2.343 56 A HA 0.919 5.239 4.320 0.000 0.000 0.316 56 A C -1.003 176.636 177.584 0.091 0.000 1.104 56 A CA -0.451 51.649 52.037 0.104 0.000 0.768 56 A CB 1.456 20.511 19.000 0.092 0.000 1.213 56 A HN 0.856 nan 8.150 nan 0.000 0.456 57 A N 1.732 124.629 122.820 0.128 0.000 2.365 57 A HA 0.738 5.058 4.320 0.000 0.000 0.318 57 A C -0.865 176.761 177.584 0.071 0.000 1.091 57 A CA -0.483 51.599 52.037 0.075 0.000 0.763 57 A CB 1.328 20.416 19.000 0.147 0.000 1.248 57 A HN 1.115 nan 8.150 nan 0.000 0.442 58 V N 1.889 121.730 119.914 -0.123 0.000 2.555 58 V HA 0.398 4.518 4.120 0.000 0.000 0.302 58 V C -1.409 174.461 176.094 -0.373 0.000 1.038 58 V CA -0.329 61.904 62.300 -0.112 0.000 0.887 58 V CB 1.536 33.306 31.823 -0.089 0.000 0.991 58 V HN 0.785 nan 8.190 nan 0.000 0.434 59 Y N 2.588 122.924 120.300 0.060 0.000 2.464 59 Y HA 0.581 5.131 4.550 0.000 0.000 0.326 59 Y C 1.055 176.944 175.900 -0.018 0.000 0.969 59 Y CA -0.365 57.762 58.100 0.045 0.000 1.270 59 Y CB 1.493 40.016 38.460 0.106 0.000 1.103 59 Y HN 0.793 nan 8.280 nan 0.000 0.491 60 G N 3.812 112.615 108.800 0.006 0.000 2.771 60 G HA2 0.111 4.071 3.960 0.000 0.000 0.242 60 G HA3 0.111 4.071 3.960 0.000 0.000 0.242 60 G C -2.580 172.259 174.900 -0.102 0.000 1.233 60 G CA -1.092 43.956 45.100 -0.086 0.000 0.858 60 G HN 0.340 nan 8.290 nan 0.000 0.591 61 P HA 0.133 nan 4.420 nan 0.000 0.258 61 P C -0.354 176.897 177.300 -0.082 0.000 1.187 61 P CA 0.672 63.619 63.100 -0.254 0.000 0.767 61 P CB 0.200 31.533 31.700 -0.611 0.000 0.770 62 K N 1.661 122.046 120.400 -0.024 0.000 2.477 62 K HA 0.480 4.800 4.320 0.000 0.000 0.255 62 K C -0.601 176.012 176.600 0.022 0.000 0.952 62 K CA -1.052 55.243 56.287 0.013 0.000 0.826 62 K CB 2.026 34.542 32.500 0.028 0.000 1.331 62 K HN 0.194 nan 8.250 nan 0.000 0.437 63 E N 1.089 121.305 120.200 0.028 0.000 2.428 63 E HA 0.025 4.375 4.350 0.000 0.000 0.257 63 E C -0.570 176.039 176.600 0.016 0.000 1.197 63 E CA -0.056 56.360 56.400 0.026 0.000 0.974 63 E CB 0.505 30.221 29.700 0.026 0.000 0.976 63 E HN 0.374 nan 8.360 nan 0.000 0.463 64 M N 0.875 120.481 119.600 0.010 0.000 2.209 64 M HA 0.142 4.622 4.480 0.000 0.000 0.355 64 M C 1.224 177.522 176.300 -0.003 0.000 1.171 64 M CA 0.197 55.495 55.300 -0.003 0.000 1.069 64 M CB 1.123 33.712 32.600 -0.019 0.000 1.622 64 M HN 0.845 nan 8.290 nan 0.000 0.459 65 H N 2.590 121.658 119.070 -0.004 0.000 2.319 65 H HA 0.045 4.601 4.556 0.000 0.000 0.299 65 H C -1.394 173.935 175.328 0.003 0.000 1.092 65 H CA 1.067 57.115 56.048 0.001 0.000 1.302 65 H CB -2.227 27.534 29.762 -0.001 0.000 1.373 65 H HN 0.580 nan 8.280 nan 0.000 0.497 66 P HA 0.279 nan 4.420 nan 0.000 0.283 66 P C 0.455 177.722 177.300 -0.056 0.000 1.412 66 P CA -0.470 62.616 63.100 -0.022 0.000 0.912 66 P CB 1.352 33.008 31.700 -0.073 0.000 1.132 67 R N 2.297 122.813 120.500 0.027 0.000 2.094 67 R HA -0.182 4.158 4.340 0.000 0.000 0.239 67 R C 2.066 178.376 176.300 0.016 0.000 1.137 67 R CA 1.922 58.042 56.100 0.033 0.000 0.943 67 R CB -0.640 29.701 30.300 0.068 0.000 0.850 67 R HN 0.693 nan 8.270 nan 0.000 0.433 68 H N -0.310 118.766 119.070 0.010 0.000 2.518 68 H HA -0.065 4.491 4.556 0.000 0.000 0.289 68 H C 1.829 177.163 175.328 0.010 0.000 1.051 68 H CA 0.867 56.921 56.048 0.009 0.000 1.280 68 H CB -0.377 29.390 29.762 0.007 0.000 1.380 68 H HN 0.226 nan 8.280 nan 0.000 0.566 69 L N 1.935 122.833 121.223 -0.542 0.000 2.492 69 L HA -0.006 4.335 4.340 0.000 0.000 0.223 69 L C 1.214 177.997 176.870 -0.145 0.000 1.132 69 L CA 0.164 54.779 54.840 -0.374 0.000 0.850 69 L CB 0.015 41.837 42.059 -0.395 0.000 0.966 69 L HN 0.260 nan 8.230 nan 0.000 0.454 70 S N -0.310 115.335 115.700 -0.093 0.000 2.617 70 S HA 0.350 4.820 4.470 0.000 0.000 0.255 70 S C -0.226 174.365 174.600 -0.014 0.000 1.318 70 S CA -0.475 57.704 58.200 -0.035 0.000 0.978 70 S CB 0.808 64.000 63.200 -0.013 0.000 0.961 70 S HN 0.093 nan 8.310 nan 0.000 0.582 71 L N 1.127 122.352 121.223 0.004 0.000 2.365 71 L HA 0.408 4.748 4.340 0.000 0.000 0.273 71 L C -1.560 175.321 176.870 0.019 0.000 1.000 71 L CA -2.412 52.435 54.840 0.012 0.000 0.819 71 L CB 2.552 44.618 42.059 0.013 0.000 1.284 71 L HN 0.517 nan 8.230 nan 0.000 0.418 72 P HA -0.129 nan 4.420 nan 0.000 0.225 72 P C 0.132 177.441 177.300 0.015 0.000 1.148 72 P CA 1.259 64.370 63.100 0.017 0.000 0.779 72 P CB 0.307 32.016 31.700 0.015 0.000 0.780 73 D N -3.027 117.382 120.400 0.015 0.000 2.460 73 D HA 0.075 4.715 4.640 0.000 0.000 0.263 73 D C 0.562 176.871 176.300 0.015 0.000 1.209 73 D CA -0.067 53.938 54.000 0.009 0.000 0.818 73 D CB 0.449 41.250 40.800 0.003 0.000 1.239 73 D HN 0.083 nan 8.370 nan 0.000 0.530 74 R N 0.337 120.854 120.500 0.029 0.000 2.888 74 R HA 0.758 5.098 4.340 0.000 0.000 0.266 74 R C -0.695 175.646 176.300 0.069 0.000 1.020 74 R CA -0.855 55.272 56.100 0.045 0.000 0.963 74 R CB 2.162 32.482 30.300 0.032 0.000 1.197 74 R HN 0.036 nan 8.270 nan 0.000 0.481 75 A N 1.263 124.145 122.820 0.103 0.000 2.340 75 A HA 0.403 4.723 4.320 0.000 0.000 0.268 75 A C -0.187 177.426 177.584 0.049 0.000 1.100 75 A CA -0.443 51.654 52.037 0.100 0.000 0.803 75 A CB 0.724 19.812 19.000 0.147 0.000 1.043 75 A HN 0.368 nan 8.150 nan 0.000 0.488 76 V N 3.837 123.766 119.914 0.024 0.000 2.364 76 V HA 0.188 4.308 4.120 0.000 0.000 0.272 76 V C 0.193 176.279 176.094 -0.013 0.000 1.036 76 V CA -0.152 62.149 62.300 0.001 0.000 0.880 76 V CB 0.779 32.596 31.823 -0.011 0.000 0.991 76 V HN 0.715 nan 8.190 nan 0.000 0.460 77 L N 6.312 127.524 121.223 -0.018 0.000 2.319 77 L HA 0.459 4.800 4.340 0.000 0.000 0.280 77 L C 0.391 177.223 176.870 -0.065 0.000 1.099 77 L CA -0.132 54.684 54.840 -0.041 0.000 0.828 77 L CB 0.749 42.790 42.059 -0.031 0.000 1.150 77 L HN 0.580 nan 8.230 nan 0.000 0.442 78 R N 2.891 123.325 120.500 -0.109 0.000 2.320 78 R HA 0.545 4.885 4.340 0.000 0.000 0.319 78 R C -1.204 174.937 176.300 -0.265 0.000 0.969 78 R CA -0.402 55.605 56.100 -0.154 0.000 0.857 78 R CB 1.896 32.105 30.300 -0.152 0.000 1.160 78 R HN 0.303 nan 8.270 nan 0.000 0.491 79 V N 3.180 122.982 119.914 -0.187 0.000 2.628 79 V HA 0.555 4.675 4.120 0.000 0.000 0.306 79 V C -0.355 175.673 176.094 -0.110 0.000 1.045 79 V CA -0.849 61.345 62.300 -0.177 0.000 0.905 79 V CB 2.058 33.834 31.823 -0.079 0.000 0.997 79 V HN 0.631 nan 8.190 nan 0.000 0.436 80 R N 3.013 123.472 120.500 -0.069 0.000 2.510 80 R HA 0.386 4.726 4.340 0.000 0.000 0.294 80 R C -2.026 174.381 176.300 0.178 0.000 1.056 80 R CA -0.601 55.555 56.100 0.092 0.000 0.918 80 R CB 1.351 31.766 30.300 0.192 0.000 1.187 80 R HN 0.766 nan 8.270 nan 0.000 0.437 81 Y N 4.931 125.276 120.300 0.074 0.000 2.341 81 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 81 Y C -1.207 174.778 175.900 0.141 0.000 0.997 81 Y CA -0.191 57.957 58.100 0.080 0.000 1.149 81 Y CB 0.668 39.147 38.460 0.030 0.000 1.171 81 Y HN 0.581 nan 8.280 nan 0.000 0.494 82 H N 7.558 126.374 119.070 -0.424 0.000 2.894 82 H HA 0.404 4.960 4.556 0.000 0.000 0.367 82 H C -1.590 173.483 175.328 -0.426 0.000 1.144 82 H CA -0.955 54.913 56.048 -0.301 0.000 1.180 82 H CB 1.627 31.323 29.762 -0.109 0.000 1.758 82 H HN 0.809 nan 8.280 nan 0.000 0.541 83 M N 3.893 122.942 119.600 -0.918 0.000 2.149 83 M HA 0.140 4.620 4.480 0.000 0.000 0.342 83 M C 0.388 176.253 176.300 -0.725 0.000 1.068 83 M CA -0.923 53.986 55.300 -0.653 0.000 0.991 83 M CB 1.510 33.875 32.600 -0.392 0.000 1.596 83 M HN 0.659 nan 8.290 nan 0.000 0.439 84 T N 0.406 114.668 114.554 -0.488 0.000 2.932 84 T HA 0.145 4.496 4.350 0.000 0.000 0.312 84 T C -2.068 172.287 174.700 -0.574 0.000 1.071 84 T CA -1.191 60.579 62.100 -0.549 0.000 1.128 84 T CB 0.255 68.666 68.868 -0.762 0.000 0.984 84 T HN 0.408 nan 8.240 nan 0.000 0.549 85 P HA 0.002 nan 4.420 nan 0.000 0.223 85 P C 0.459 177.648 177.300 -0.186 0.000 1.144 85 P CA 0.718 63.648 63.100 -0.284 0.000 0.783 85 P CB -0.221 31.391 31.700 -0.146 0.000 0.771 86 F N -2.657 117.284 119.950 -0.015 0.000 2.850 86 F HA 0.432 4.959 4.527 0.000 0.000 0.306 86 F C 1.129 176.922 175.800 -0.011 0.000 1.162 86 F CA -0.742 57.253 58.000 -0.008 0.000 1.327 86 F CB -1.277 37.723 39.000 0.000 0.000 0.953 86 F HN -0.191 nan 8.300 nan 0.000 0.507 87 S N -1.357 114.348 115.700 0.008 0.000 2.524 87 S HA 0.165 4.635 4.470 0.000 0.000 0.216 87 S C 0.805 175.426 174.600 0.034 0.000 0.987 87 S CA 0.522 58.738 58.200 0.027 0.000 0.909 87 S CB -0.663 62.488 63.200 -0.082 0.000 0.781 87 S HN 0.462 nan 8.310 nan 0.000 0.521 88 T N -1.602 112.967 114.554 0.026 0.000 2.910 88 T HA 0.454 4.804 4.350 0.000 0.000 0.287 88 T C -0.032 174.692 174.700 0.039 0.000 1.050 88 T CA -0.701 61.412 62.100 0.023 0.000 1.011 88 T CB 1.241 70.108 68.868 -0.002 0.000 1.195 88 T HN -0.142 nan 8.240 nan 0.000 0.540 89 D N 0.398 120.817 120.400 0.032 0.000 2.219 89 D HA 0.007 4.647 4.640 0.000 0.000 0.205 89 D C 0.272 176.592 176.300 0.034 0.000 0.970 89 D CA 1.238 55.260 54.000 0.036 0.000 0.851 89 D CB 0.457 41.277 40.800 0.034 0.000 0.943 89 D HN 0.587 nan 8.370 nan 0.000 0.488 90 E N 0.385 120.600 120.200 0.026 0.000 2.272 90 E HA 0.227 4.577 4.350 0.000 0.000 0.269 90 E C -0.490 176.121 176.600 0.019 0.000 0.877 90 E CA -0.758 55.657 56.400 0.024 0.000 0.755 90 E CB 2.538 32.248 29.700 0.017 0.000 1.192 90 E HN -0.121 nan 8.360 nan 0.000 0.422 91 R N 2.124 122.639 120.500 0.026 0.000 2.638 91 R HA -0.057 4.283 4.340 0.000 0.000 0.351 91 R C -0.173 176.122 176.300 -0.008 0.000 0.871 91 R CA 0.414 56.526 56.100 0.020 0.000 1.091 91 R CB -0.331 29.988 30.300 0.032 0.000 0.900 91 R HN 0.466 nan 8.270 nan 0.000 0.405 92 K N 4.187 124.566 120.400 -0.036 0.000 2.448 92 K HA -0.044 4.276 4.320 0.000 0.000 0.278 92 K C 0.162 176.727 176.600 -0.059 0.000 1.009 92 K CA -0.130 56.121 56.287 -0.059 0.000 0.995 92 K CB 0.192 32.631 32.500 -0.103 0.000 0.917 92 K HN 0.768 nan 8.250 nan 0.000 0.481 93 N N 3.489 122.166 118.700 -0.038 0.000 2.497 93 N HA 0.068 4.808 4.740 0.000 0.000 0.268 93 N C -1.406 174.094 175.510 -0.016 0.000 1.171 93 N CA -1.772 51.267 53.050 -0.018 0.000 0.948 93 N CB 1.436 39.922 38.487 -0.001 0.000 1.069 93 N HN 0.413 nan 8.380 nan 0.000 0.460 94 P HA -0.085 nan 4.420 nan 0.000 0.215 94 P C -0.036 177.387 177.300 0.206 0.000 1.157 94 P CA 0.745 63.914 63.100 0.116 0.000 0.863 94 P CB -0.111 31.640 31.700 0.085 0.000 0.787 95 A N 1.852 124.730 122.820 0.096 0.000 2.548 95 A HA 0.225 4.545 4.320 0.000 0.000 0.247 95 A C -2.028 175.611 177.584 0.092 0.000 1.067 95 A CA -0.695 51.389 52.037 0.079 0.000 0.757 95 A CB -1.330 17.694 19.000 0.040 0.000 0.996 95 A HN 0.150 nan 8.150 nan 0.000 0.504 96 P HA 0.139 nan 4.420 nan 0.000 0.267 96 P C 0.121 177.465 177.300 0.074 0.000 1.205 96 P CA 0.136 63.311 63.100 0.125 0.000 0.765 96 P CB 0.770 32.545 31.700 0.126 0.000 0.828 97 S N 2.963 118.702 115.700 0.064 0.000 2.669 97 S HA 0.329 4.799 4.470 0.000 0.000 0.270 97 S C 1.254 175.876 174.600 0.037 0.000 1.225 97 S CA -0.660 57.563 58.200 0.039 0.000 0.991 97 S CB 1.161 64.376 63.200 0.025 0.000 0.987 97 S HN 0.287 nan 8.310 nan 0.000 0.552 98 R N 0.402 120.913 120.500 0.019 0.000 2.091 98 R HA -0.104 4.236 4.340 0.000 0.000 0.238 98 R C 2.603 178.904 176.300 0.003 0.000 1.136 98 R CA 1.638 57.744 56.100 0.010 0.000 0.959 98 R CB -0.450 29.850 30.300 -0.000 0.000 0.856 98 R HN 0.711 nan 8.270 nan 0.000 0.437 99 R N 1.488 121.988 120.500 -0.001 0.000 2.096 99 R HA -0.213 4.127 4.340 0.000 0.000 0.240 99 R C 1.761 178.053 176.300 -0.013 0.000 1.139 99 R CA 1.981 58.070 56.100 -0.018 0.000 0.952 99 R CB -0.116 30.177 30.300 -0.011 0.000 0.854 99 R HN 0.348 nan 8.270 nan 0.000 0.436 100 E N 0.006 120.244 120.200 0.062 0.000 2.110 100 E HA -0.180 4.170 4.350 0.000 0.000 0.193 100 E C 2.083 178.750 176.600 0.112 0.000 0.988 100 E CA 1.450 57.951 56.400 0.169 0.000 0.804 100 E CB -0.075 29.751 29.700 0.209 0.000 0.745 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 I N 0.938 121.545 120.570 0.061 0.000 2.202 101 I HA -0.238 3.932 4.170 0.000 0.000 0.242 101 I C 2.689 178.807 176.117 0.001 0.000 1.091 101 I CA 1.014 62.338 61.300 0.040 0.000 1.368 101 I CB -0.225 37.792 38.000 0.030 0.000 1.058 101 I HN 0.127 nan 8.210 nan 0.000 0.410 102 E N 1.526 121.711 120.200 -0.024 0.000 2.038 102 E HA -0.242 4.108 4.350 0.000 0.000 0.195 102 E C 2.395 178.944 176.600 -0.085 0.000 1.000 102 E CA 1.458 57.829 56.400 -0.049 0.000 0.803 102 E CB -0.093 29.574 29.700 -0.055 0.000 0.750 102 E HN 0.435 nan 8.360 nan 0.000 0.448 103 L N 0.613 121.744 121.223 -0.153 0.000 2.042 103 L HA -0.206 4.134 4.340 0.000 0.000 0.210 103 L C 2.767 179.528 176.870 -0.182 0.000 1.076 103 L CA 1.254 55.924 54.840 -0.283 0.000 0.749 103 L CB -0.414 41.244 42.059 -0.667 0.000 0.893 103 L HN 0.131 nan 8.230 nan 0.000 0.432 104 S N -0.563 115.102 115.700 -0.060 0.000 2.370 104 S HA -0.232 4.239 4.470 0.000 0.000 0.226 104 S C 1.995 176.590 174.600 -0.009 0.000 1.033 104 S CA 1.430 59.645 58.200 0.025 0.000 1.011 104 S CB -0.165 63.080 63.200 0.074 0.000 0.852 104 S HN 0.326 nan 8.310 nan 0.000 0.457 105 K N 1.065 121.452 120.400 -0.022 0.000 2.001 105 K HA -0.055 4.265 4.320 0.000 0.000 0.208 105 K C 2.019 178.601 176.600 -0.031 0.000 1.048 105 K CA 1.286 57.559 56.287 -0.023 0.000 0.932 105 K CB -0.368 32.119 32.500 -0.021 0.000 0.715 105 K HN 0.201 nan 8.250 nan 0.000 0.437 106 V N 1.910 121.795 119.914 -0.049 0.000 2.332 106 V HA -0.275 3.846 4.120 0.000 0.000 0.248 106 V C 2.357 178.426 176.094 -0.042 0.000 1.055 106 V CA 1.748 64.019 62.300 -0.048 0.000 1.038 106 V CB -0.325 31.454 31.823 -0.073 0.000 0.651 106 V HN 0.309 nan 8.190 nan 0.000 0.450 107 I N -0.750 119.789 120.570 -0.052 0.000 2.202 107 I HA -0.216 3.955 4.170 0.000 0.000 0.242 107 I C 2.743 178.850 176.117 -0.017 0.000 1.091 107 I CA 1.580 62.862 61.300 -0.031 0.000 1.368 107 I CB -0.458 37.532 38.000 -0.016 0.000 1.058 107 I HN 0.185 nan 8.210 nan 0.000 0.410 108 R N 1.145 121.635 120.500 -0.017 0.000 2.094 108 R HA -0.239 4.101 4.340 0.000 0.000 0.239 108 R C 2.193 178.486 176.300 -0.012 0.000 1.137 108 R CA 2.075 58.164 56.100 -0.018 0.000 0.943 108 R CB -0.242 30.045 30.300 -0.022 0.000 0.850 108 R HN 0.394 nan 8.270 nan 0.000 0.433 109 E N -0.339 119.855 120.200 -0.011 0.000 2.085 109 E HA -0.230 4.120 4.350 0.000 0.000 0.194 109 E C 1.958 178.558 176.600 0.001 0.000 0.994 109 E CA 1.236 57.633 56.400 -0.005 0.000 0.801 109 E CB -0.164 29.533 29.700 -0.005 0.000 0.743 109 E HN 0.483 nan 8.360 nan 0.000 0.453 110 A N 1.236 124.055 122.820 -0.001 0.000 1.873 110 A HA -0.210 4.110 4.320 0.000 0.000 0.218 110 A C 2.206 179.794 177.584 0.007 0.000 1.193 110 A CA 1.389 53.429 52.037 0.005 0.000 0.629 110 A CB -0.765 18.234 19.000 -0.002 0.000 0.826 110 A HN 0.159 nan 8.150 nan 0.000 0.447 111 L N -0.651 120.574 121.223 0.003 0.000 2.141 111 L HA -0.156 4.184 4.340 0.000 0.000 0.209 111 L C 2.494 179.371 176.870 0.012 0.000 1.094 111 L CA 1.202 56.046 54.840 0.008 0.000 0.763 111 L CB -0.566 41.493 42.059 0.001 0.000 0.908 111 L HN 0.458 nan 8.230 nan 0.000 0.437 112 E N 0.020 120.225 120.200 0.008 0.000 2.204 112 E HA -0.188 4.163 4.350 0.000 0.000 0.195 112 E C 2.230 178.840 176.600 0.017 0.000 0.990 112 E CA 1.545 57.953 56.400 0.013 0.000 0.821 112 E CB -0.071 29.634 29.700 0.008 0.000 0.750 112 E HN 0.585 nan 8.360 nan 0.000 0.477 113 S N 0.034 115.743 115.700 0.015 0.000 2.489 113 S HA 0.134 4.604 4.470 0.000 0.000 0.228 113 S C 1.907 176.519 174.600 0.020 0.000 0.995 113 S CA 0.514 58.723 58.200 0.016 0.000 0.934 113 S CB 0.419 63.627 63.200 0.014 0.000 0.771 113 S HN 0.251 nan 8.310 nan 0.000 0.522 114 A N 1.454 124.289 122.820 0.024 0.000 1.920 114 A HA 0.516 4.836 4.320 0.000 0.000 0.209 114 A C 0.916 178.525 177.584 0.042 0.000 1.229 114 A CA 0.200 52.256 52.037 0.031 0.000 0.671 114 A CB -0.491 18.528 19.000 0.032 0.000 0.886 114 A HN 0.343 nan 8.150 nan 0.000 0.461 115 V N 1.712 121.653 119.914 0.045 0.000 2.655 115 V HA 0.066 4.186 4.120 0.000 0.000 0.300 115 V C 0.233 176.373 176.094 0.078 0.000 1.044 115 V CA 0.176 62.516 62.300 0.065 0.000 1.095 115 V CB 0.773 32.631 31.823 0.057 0.000 0.952 115 V HN 0.417 nan 8.190 nan 0.000 0.485 116 L N 5.845 127.133 121.223 0.107 0.000 2.423 116 L HA 0.104 4.444 4.340 0.000 0.000 0.249 116 L C 1.343 178.293 176.870 0.133 0.000 1.276 116 L CA -0.262 54.632 54.840 0.089 0.000 1.199 116 L CB 0.208 42.304 42.059 0.062 0.000 1.407 116 L HN 0.781 nan 8.230 nan 0.000 0.410 117 V N -2.133 117.854 119.914 0.121 0.000 2.867 117 V HA -0.182 3.938 4.120 0.000 0.000 0.260 117 V C 1.879 178.039 176.094 0.110 0.000 1.099 117 V CA 1.194 63.587 62.300 0.156 0.000 1.122 117 V CB -0.483 31.396 31.823 0.093 0.000 0.708 117 V HN 0.559 nan 8.190 nan 0.000 0.490 118 E N 0.985 121.202 120.200 0.028 0.000 2.150 118 E HA -0.065 4.285 4.350 0.000 0.000 0.193 118 E C 1.834 178.366 176.600 -0.113 0.000 0.985 118 E CA 0.908 57.293 56.400 -0.025 0.000 0.814 118 E CB -0.539 29.140 29.700 -0.035 0.000 0.752 118 E HN 0.491 nan 8.360 nan 0.000 0.466 119 L N -0.640 120.430 121.223 -0.255 0.000 2.265 119 L HA -0.081 4.259 4.340 0.000 0.000 0.215 119 L C 0.230 176.611 176.870 -0.816 0.000 1.117 119 L CA 1.298 55.752 54.840 -0.643 0.000 0.782 119 L CB -0.255 41.193 42.059 -1.019 0.000 0.914 119 L HN 0.066 nan 8.230 nan 0.000 0.441 120 F N -0.791 119.163 119.950 0.007 0.000 2.550 120 F HA 0.396 4.923 4.527 0.000 0.000 0.348 120 F C -2.211 173.592 175.800 0.006 0.000 1.219 120 F CA -2.529 55.476 58.000 0.008 0.000 1.203 120 F CB 0.054 39.060 39.000 0.010 0.000 1.436 120 F HN -0.169 nan 8.300 nan 0.000 0.541 121 P HA 0.195 nan 4.420 nan 0.000 0.272 121 P C 0.430 177.777 177.300 0.079 0.000 1.230 121 P CA -0.025 63.116 63.100 0.069 0.000 0.788 121 P CB 0.673 32.391 31.700 0.030 0.000 0.949 122 R N -2.610 117.923 120.500 0.056 0.000 3.977 122 R HA -0.123 4.217 4.340 0.000 0.000 0.428 122 R C 0.350 176.679 176.300 0.047 0.000 1.079 122 R CA 1.710 57.837 56.100 0.044 0.000 1.269 122 R CB -3.255 27.070 30.300 0.041 0.000 1.856 122 R HN 0.747 nan 8.270 nan 0.000 0.551 123 T N -2.223 112.373 114.554 0.070 0.000 2.925 123 T HA 0.829 5.180 4.350 0.000 0.000 0.285 123 T C 0.083 174.804 174.700 0.034 0.000 1.021 123 T CA -0.175 61.961 62.100 0.059 0.000 1.042 123 T CB 2.678 71.600 68.868 0.090 0.000 1.037 123 T HN 0.350 nan 8.240 nan 0.000 0.481 124 A N 2.487 125.314 122.820 0.011 0.000 2.330 124 A HA 0.762 5.082 4.320 0.000 0.000 0.327 124 A C -0.335 177.238 177.584 -0.019 0.000 1.155 124 A CA -1.060 50.975 52.037 -0.003 0.000 0.803 124 A CB 0.408 19.407 19.000 -0.001 0.000 1.208 124 A HN 0.907 nan 8.150 nan 0.000 0.477 125 I N 2.415 122.963 120.570 -0.036 0.000 2.355 125 I HA 0.238 4.408 4.170 0.000 0.000 0.288 125 I C -0.984 175.098 176.117 -0.057 0.000 0.999 125 I CA -0.628 60.640 61.300 -0.052 0.000 1.163 125 I CB 1.715 39.664 38.000 -0.086 0.000 1.316 125 I HN 0.506 nan 8.210 nan 0.000 0.454 126 D N 6.395 126.788 120.400 -0.012 0.000 2.249 126 D HA 0.343 4.983 4.640 0.000 0.000 0.246 126 D C -0.477 175.726 176.300 -0.161 0.000 1.114 126 D CA -0.042 53.886 54.000 -0.119 0.000 0.854 126 D CB 2.343 43.234 40.800 0.152 0.000 1.132 126 D HN 0.047 nan 8.370 nan 0.000 0.461 127 V N 3.802 123.476 119.914 -0.400 0.000 2.376 127 V HA 0.379 4.499 4.120 0.000 0.000 0.287 127 V C -0.596 175.259 176.094 -0.399 0.000 1.015 127 V CA -0.731 61.423 62.300 -0.244 0.000 0.834 127 V CB 0.513 32.256 31.823 -0.134 0.000 1.001 127 V HN 0.330 nan 8.190 nan 0.000 0.428 128 F N 2.081 122.086 119.950 0.092 0.000 2.458 128 F HA 0.674 5.201 4.527 0.000 0.000 0.336 128 F C 0.589 176.427 175.800 0.064 0.000 1.114 128 F CA -0.415 57.633 58.000 0.080 0.000 0.987 128 F CB 2.346 41.404 39.000 0.096 0.000 1.130 128 F HN 0.291 nan 8.300 nan 0.000 0.458 129 T N 3.065 117.753 114.554 0.224 0.000 2.861 129 T HA 0.416 4.766 4.350 0.000 0.000 0.287 129 T C -1.075 173.662 174.700 0.062 0.000 1.003 129 T CA -0.722 61.450 62.100 0.120 0.000 0.977 129 T CB 1.319 70.247 68.868 0.100 0.000 0.996 129 T HN 0.373 nan 8.240 nan 0.000 0.448 130 E N 2.728 122.944 120.200 0.025 0.000 2.241 130 E HA 0.372 4.722 4.350 0.000 0.000 0.263 130 E C -0.968 175.587 176.600 -0.074 0.000 0.882 130 E CA -0.716 55.669 56.400 -0.024 0.000 0.769 130 E CB 2.283 32.006 29.700 0.039 0.000 1.185 130 E HN 0.405 nan 8.360 nan 0.000 0.415 131 I N 3.404 123.861 120.570 -0.190 0.000 2.352 131 I HA 0.062 4.232 4.170 0.000 0.000 0.290 131 I C 1.328 177.393 176.117 -0.088 0.000 1.036 131 I CA 0.287 61.503 61.300 -0.139 0.000 1.336 131 I CB 0.642 38.518 38.000 -0.207 0.000 1.407 131 I HN 0.511 nan 8.210 nan 0.000 0.497 132 L N 5.012 126.238 121.223 0.006 0.000 2.408 132 L HA 0.263 4.603 4.340 0.000 0.000 0.215 132 L C 0.246 177.181 176.870 0.109 0.000 1.081 132 L CA 0.300 55.190 54.840 0.083 0.000 0.840 132 L CB -0.134 42.005 42.059 0.132 0.000 1.002 132 L HN 0.553 nan 8.230 nan 0.000 0.468 133 Q N -0.079 119.764 119.800 0.071 0.000 2.271 133 Q HA 0.638 4.978 4.340 0.000 0.000 0.268 133 Q C -1.109 174.918 176.000 0.046 0.000 1.021 133 Q CA -0.376 55.468 55.803 0.069 0.000 0.802 133 Q CB 2.826 31.612 28.738 0.080 0.000 1.282 133 Q HN 0.148 nan 8.270 nan 0.000 0.431 134 A N 1.588 124.427 122.820 0.033 0.000 2.290 134 A HA 0.559 4.879 4.320 0.000 0.000 0.310 134 A C -0.525 177.082 177.584 0.039 0.000 1.202 134 A CA -0.188 51.868 52.037 0.032 0.000 0.837 134 A CB 0.567 19.578 19.000 0.018 0.000 1.139 134 A HN 0.770 nan 8.150 nan 0.000 0.509 135 D N 0.635 121.061 120.400 0.043 0.000 2.914 135 D HA 0.468 5.108 4.640 0.000 0.000 0.349 135 D C -0.112 176.210 176.300 0.037 0.000 1.540 135 D CA 1.134 55.160 54.000 0.042 0.000 0.778 135 D CB 0.209 41.040 40.800 0.052 0.000 1.213 135 D HN 1.472 nan 8.370 nan 0.000 0.451 136 A N -0.733 122.104 122.820 0.028 0.000 2.435 136 A HA 0.354 4.674 4.320 0.000 0.000 0.686 136 A C 1.308 178.901 177.584 0.016 0.000 0.138 136 A CA 0.595 52.641 52.037 0.016 0.000 0.024 136 A CB -1.265 17.741 19.000 0.010 0.000 3.974 136 A HN 1.391 nan 8.150 nan 0.000 0.548 137 G N 0.661 109.460 108.800 -0.001 0.000 2.198 137 G HA2 -0.044 3.916 3.960 0.000 0.000 0.260 137 G HA3 -0.044 3.916 3.960 0.000 0.000 0.260 137 G C 1.173 176.075 174.900 0.004 0.000 1.025 137 G CA 1.363 46.455 45.100 -0.014 0.000 0.769 137 G HN 2.335 nan 8.290 nan 0.000 0.507 138 S N 0.169 115.897 115.700 0.046 0.000 2.382 138 S HA -0.165 4.305 4.470 0.000 0.000 0.228 138 S C 2.296 177.000 174.600 0.172 0.000 1.027 138 S CA 1.502 59.773 58.200 0.119 0.000 0.991 138 S CB -0.253 63.064 63.200 0.195 0.000 0.823 138 S HN 0.967 nan 8.310 nan 0.000 0.469 139 R N 1.465 122.007 120.500 0.070 0.000 2.148 139 R HA 0.073 4.413 4.340 0.000 0.000 0.227 139 R C 1.853 178.132 176.300 -0.035 0.000 1.103 139 R CA 1.055 57.134 56.100 -0.036 0.000 0.983 139 R CB -0.589 29.576 30.300 -0.225 0.000 0.874 139 R HN 0.366 nan 8.270 nan 0.000 0.451 140 L N 0.683 121.869 121.223 -0.062 0.000 2.162 140 L HA 0.003 4.343 4.340 0.000 0.000 0.205 140 L C 2.468 179.211 176.870 -0.211 0.000 1.086 140 L CA 0.276 55.046 54.840 -0.118 0.000 0.778 140 L CB -0.115 41.874 42.059 -0.117 0.000 0.928 140 L HN -0.061 nan 8.230 nan 0.000 0.446 141 V N -0.734 119.060 119.914 -0.200 0.000 2.295 141 V HA -0.308 3.812 4.120 0.000 0.000 0.246 141 V C 2.734 178.714 176.094 -0.191 0.000 1.049 141 V CA 2.022 64.129 62.300 -0.323 0.000 1.024 141 V CB -0.560 31.201 31.823 -0.104 0.000 0.648 141 V HN 0.543 nan 8.190 nan 0.000 0.447 142 S N 0.270 115.960 115.700 -0.017 0.000 2.359 142 S HA -0.272 4.198 4.470 0.000 0.000 0.223 142 S C 2.030 176.644 174.600 0.024 0.000 1.039 142 S CA 2.383 60.621 58.200 0.064 0.000 1.042 142 S CB -0.495 62.850 63.200 0.243 0.000 0.915 142 S HN 0.436 nan 8.310 nan 0.000 0.439 143 L N 1.069 122.284 121.223 -0.013 0.000 2.046 143 L HA 0.053 4.393 4.340 0.000 0.000 0.208 143 L C 2.456 179.299 176.870 -0.045 0.000 1.077 143 L CA 2.078 56.903 54.840 -0.025 0.000 0.747 143 L CB -0.644 41.389 42.059 -0.042 0.000 0.896 143 L HN 0.437 nan 8.230 nan 0.000 0.432 144 M N -1.097 118.420 119.600 -0.139 0.000 2.132 144 M HA -0.128 4.352 4.480 0.000 0.000 0.263 144 M C 2.335 178.659 176.300 0.040 0.000 1.065 144 M CA 1.551 56.776 55.300 -0.125 0.000 1.122 144 M CB -0.575 31.755 32.600 -0.450 0.000 1.365 144 M HN 0.447 nan 8.290 nan 0.000 0.411 145 A N 0.800 123.642 122.820 0.038 0.000 1.873 145 A HA -0.190 4.131 4.320 0.000 0.000 0.218 145 A C 2.380 180.030 177.584 0.111 0.000 1.193 145 A CA 2.345 54.484 52.037 0.171 0.000 0.629 145 A CB -1.139 17.952 19.000 0.152 0.000 0.826 145 A HN 0.514 nan 8.150 nan 0.000 0.447 146 A N -0.975 121.885 122.820 0.067 0.000 1.865 146 A HA -0.163 4.157 4.320 0.000 0.000 0.217 146 A C 2.510 180.121 177.584 0.045 0.000 1.191 146 A CA 2.448 54.514 52.037 0.049 0.000 0.623 146 A CB -1.204 17.816 19.000 0.032 0.000 0.826 146 A HN 0.631 nan 8.150 nan 0.000 0.444 147 S N -0.599 115.130 115.700 0.049 0.000 2.365 147 S HA -0.152 4.318 4.470 0.000 0.000 0.225 147 S C 1.924 176.565 174.600 0.068 0.000 1.039 147 S CA 1.730 59.964 58.200 0.056 0.000 1.033 147 S CB -0.503 62.736 63.200 0.065 0.000 0.887 147 S HN 0.467 nan 8.310 nan 0.000 0.447 148 L N 0.860 122.139 121.223 0.094 0.000 2.072 148 L HA 0.017 4.357 4.340 0.000 0.000 0.205 148 L C 2.921 179.825 176.870 0.058 0.000 1.079 148 L CA 1.078 55.972 54.840 0.089 0.000 0.752 148 L CB -0.666 41.472 42.059 0.130 0.000 0.906 148 L HN 0.385 nan 8.230 nan 0.000 0.436 149 A N 0.164 123.017 122.820 0.055 0.000 1.908 149 A HA -0.187 4.133 4.320 0.000 0.000 0.218 149 A C 2.282 179.865 177.584 -0.001 0.000 1.181 149 A CA 1.523 53.575 52.037 0.024 0.000 0.627 149 A CB -0.721 18.295 19.000 0.026 0.000 0.818 149 A HN 0.349 nan 8.150 nan 0.000 0.445 150 L N -0.944 120.283 121.223 0.006 0.000 2.017 150 L HA -0.204 4.136 4.340 0.000 0.000 0.208 150 L C 3.130 180.001 176.870 0.002 0.000 1.073 150 L CA 1.106 55.942 54.840 -0.006 0.000 0.745 150 L CB -0.508 41.553 42.059 0.005 0.000 0.894 150 L HN 0.451 nan 8.230 nan 0.000 0.432 151 A N -0.240 122.592 122.820 0.021 0.000 1.902 151 A HA -0.301 4.019 4.320 0.000 0.000 0.217 151 A C 1.948 179.539 177.584 0.013 0.000 1.181 151 A CA 2.157 54.209 52.037 0.025 0.000 0.623 151 A CB -0.683 18.339 19.000 0.036 0.000 0.818 151 A HN 0.457 nan 8.150 nan 0.000 0.443 152 D N -0.155 120.249 120.400 0.008 0.000 2.144 152 D HA -0.026 4.614 4.640 0.000 0.000 0.199 152 D C 1.838 178.128 176.300 -0.018 0.000 0.984 152 D CA 1.420 55.419 54.000 -0.002 0.000 0.834 152 D CB -0.186 40.613 40.800 -0.002 0.000 0.955 152 D HN 0.347 nan 8.370 nan 0.000 0.465 153 A N -0.807 121.994 122.820 -0.031 0.000 2.216 153 A HA 0.315 4.635 4.320 0.000 0.000 0.214 153 A C 1.924 179.486 177.584 -0.037 0.000 1.160 153 A CA 1.277 53.283 52.037 -0.052 0.000 0.725 153 A CB -0.753 18.199 19.000 -0.080 0.000 0.784 153 A HN 0.514 nan 8.150 nan 0.000 0.472 154 G N -1.224 107.569 108.800 -0.012 0.000 2.148 154 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 154 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 154 G C 0.114 175.030 174.900 0.025 0.000 0.981 154 G CA 0.274 45.380 45.100 0.009 0.000 0.670 154 G HN 0.491 nan 8.290 nan 0.000 0.528 155 I N 2.455 123.028 120.570 0.004 0.000 2.471 155 I HA 0.288 4.458 4.170 0.000 0.000 0.286 155 I C -1.659 174.508 176.117 0.083 0.000 1.079 155 I CA -1.971 59.341 61.300 0.020 0.000 1.398 155 I CB 1.033 38.998 38.000 -0.059 0.000 1.403 155 I HN -0.087 nan 8.210 nan 0.000 0.530 156 P HA 0.346 nan 4.420 nan 0.000 0.282 156 P C -0.939 176.428 177.300 0.112 0.000 1.262 156 P CA -0.282 62.892 63.100 0.124 0.000 0.773 156 P CB 0.808 32.587 31.700 0.132 0.000 0.879 157 M N 1.872 121.521 119.600 0.080 0.000 2.761 157 M HA 0.460 4.940 4.480 0.000 0.000 0.305 157 M C 1.553 177.889 176.300 0.059 0.000 1.235 157 M CA -0.758 54.584 55.300 0.070 0.000 0.850 157 M CB 2.129 34.767 32.600 0.064 0.000 1.744 157 M HN 0.129 nan 8.290 nan 0.000 0.480 158 R N 0.061 120.591 120.500 0.049 0.000 2.092 158 R HA 0.027 4.367 4.340 0.000 0.000 0.231 158 R C -0.177 176.153 176.300 0.050 0.000 1.119 158 R CA 1.057 57.181 56.100 0.041 0.000 0.970 158 R CB 0.016 30.333 30.300 0.029 0.000 0.864 158 R HN 0.574 nan 8.270 nan 0.000 0.440 159 D N -2.172 118.264 120.400 0.060 0.000 2.694 159 D HA 0.231 4.871 4.640 0.000 0.000 0.260 159 D C -1.288 175.077 176.300 0.110 0.000 1.250 159 D CA -0.609 53.444 54.000 0.090 0.000 0.763 159 D CB 1.018 41.845 40.800 0.045 0.000 1.311 159 D HN -0.181 nan 8.370 nan 0.000 0.420 160 L N 1.079 122.420 121.223 0.196 0.000 2.452 160 L HA 0.415 4.755 4.340 0.000 0.000 0.267 160 L C 0.250 177.209 176.870 0.148 0.000 1.188 160 L CA -0.362 54.598 54.840 0.200 0.000 0.821 160 L CB 0.479 42.709 42.059 0.286 0.000 1.102 160 L HN 0.330 nan 8.230 nan 0.000 0.470 161 I N 1.828 122.463 120.570 0.109 0.000 2.354 161 I HA 0.505 4.675 4.170 0.000 0.000 0.292 161 I C -0.042 176.118 176.117 0.072 0.000 0.989 161 I CA -0.212 61.121 61.300 0.056 0.000 1.188 161 I CB 1.653 39.669 38.000 0.027 0.000 1.342 161 I HN 0.592 nan 8.210 nan 0.000 0.457 162 A N 4.544 127.390 122.820 0.044 0.000 2.386 162 A HA 0.960 5.280 4.320 0.000 0.000 0.311 162 A C -0.364 177.217 177.584 -0.005 0.000 1.068 162 A CA -0.545 51.522 52.037 0.051 0.000 0.743 162 A CB 1.760 20.834 19.000 0.122 0.000 1.258 162 A HN 0.827 nan 8.150 nan 0.000 0.429 163 G N -0.347 108.433 108.800 -0.032 0.000 2.718 163 G HA2 0.714 4.674 3.960 0.000 0.000 0.295 163 G HA3 0.714 4.674 3.960 0.000 0.000 0.295 163 G C -1.139 173.732 174.900 -0.048 0.000 1.421 163 G CA 0.062 45.136 45.100 -0.044 0.000 0.902 163 G HN 1.772 nan 8.290 nan 0.000 0.501 164 V N -1.529 118.362 119.914 -0.037 0.000 2.962 164 V HA 0.924 5.044 4.120 0.000 0.000 0.313 164 V C 0.320 176.385 176.094 -0.047 0.000 1.099 164 V CA -1.090 61.193 62.300 -0.030 0.000 0.971 164 V CB 1.410 33.230 31.823 -0.005 0.000 1.028 164 V HN 1.659 nan 8.190 nan 0.000 0.430 165 A N 1.979 124.775 122.820 -0.039 0.000 2.320 165 A HA 0.763 5.083 4.320 0.000 0.000 0.287 165 A C -0.380 177.188 177.584 -0.026 0.000 1.181 165 A CA -0.457 51.551 52.037 -0.048 0.000 0.831 165 A CB 0.974 19.951 19.000 -0.038 0.000 1.102 165 A HN 1.404 nan 8.150 nan 0.000 0.513 166 V N 2.450 122.342 119.914 -0.036 0.000 2.715 166 V HA 0.910 5.030 4.120 0.000 0.000 0.310 166 V C 0.462 176.552 176.094 -0.005 0.000 1.054 166 V CA 0.650 62.945 62.300 -0.008 0.000 0.928 166 V CB 2.087 33.913 31.823 0.005 0.000 1.007 166 V HN 1.418 nan 8.190 nan 0.000 0.437 167 G N 3.785 112.594 108.800 0.014 0.000 2.749 167 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 167 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 167 G C -1.767 173.154 174.900 0.035 0.000 1.352 167 G CA -0.719 44.394 45.100 0.021 0.000 0.789 167 G HN 0.680 nan 8.290 nan 0.000 0.509 168 K N -0.141 120.283 120.400 0.040 0.000 2.413 168 K HA 0.654 4.974 4.320 0.000 0.000 0.257 168 K C 0.522 177.152 176.600 0.049 0.000 0.946 168 K CA -0.359 55.955 56.287 0.045 0.000 0.823 168 K CB 1.759 34.288 32.500 0.049 0.000 1.109 168 K HN 0.568 nan 8.250 nan 0.000 0.427 169 A N 3.113 125.963 122.820 0.049 0.000 2.536 169 A HA 0.127 4.447 4.320 0.000 0.000 0.219 169 A C 0.086 177.704 177.584 0.056 0.000 1.926 169 A CA 0.539 52.611 52.037 0.058 0.000 0.710 169 A CB -0.119 18.912 19.000 0.052 0.000 1.364 169 A HN 0.712 nan 8.150 nan 0.000 0.522 170 D N -0.409 120.016 120.400 0.043 0.000 3.139 170 D HA 0.422 5.062 4.640 0.000 0.000 0.268 170 D C 0.756 177.075 176.300 0.031 0.000 1.322 170 D CA 0.900 54.921 54.000 0.035 0.000 0.940 170 D CB -0.043 40.771 40.800 0.023 0.000 1.050 170 D HN 0.771 nan 8.370 nan 0.000 0.503 171 G N -0.213 108.609 108.800 0.036 0.000 2.184 171 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 171 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 171 G C 0.422 175.341 174.900 0.033 0.000 0.975 171 G CA 0.218 45.338 45.100 0.034 0.000 0.642 171 G HN 0.383 nan 8.290 nan 0.000 0.536 172 V N 1.444 121.378 119.914 0.033 0.000 2.427 172 V HA 0.563 4.684 4.120 0.000 0.000 0.286 172 V C 0.864 176.979 176.094 0.035 0.000 1.034 172 V CA -0.810 61.508 62.300 0.031 0.000 0.893 172 V CB 1.768 33.607 31.823 0.027 0.000 0.982 172 V HN 0.293 nan 8.190 nan 0.000 0.452 173 I N 6.170 126.760 120.570 0.034 0.000 2.416 173 I HA 0.355 4.526 4.170 0.000 0.000 0.288 173 I C 0.009 176.145 176.117 0.032 0.000 1.051 173 I CA 0.311 61.632 61.300 0.036 0.000 1.375 173 I CB 0.562 38.584 38.000 0.037 0.000 1.407 173 I HN 0.591 nan 8.210 nan 0.000 0.516 174 I N 4.634 125.223 120.570 0.033 0.000 2.785 174 I HA 0.609 4.779 4.170 0.000 0.000 0.302 174 I C -1.240 174.895 176.117 0.030 0.000 1.069 174 I CA -1.155 60.164 61.300 0.032 0.000 1.045 174 I CB 2.067 40.088 38.000 0.035 0.000 1.236 174 I HN 0.322 nan 8.210 nan 0.000 0.429 175 L N 3.765 125.007 121.223 0.031 0.000 2.307 175 L HA 0.575 4.915 4.340 0.000 0.000 0.284 175 L C -0.718 176.174 176.870 0.036 0.000 1.023 175 L CA 0.397 55.255 54.840 0.031 0.000 0.810 175 L CB 1.108 43.187 42.059 0.033 0.000 1.231 175 L HN 0.824 nan 8.230 nan 0.000 0.423 176 D N 3.502 123.920 120.400 0.031 0.000 4.621 176 D HA -0.178 4.462 4.640 0.000 0.000 0.241 176 D C -1.171 175.151 176.300 0.037 0.000 1.065 176 D CA 0.694 54.715 54.000 0.036 0.000 1.247 176 D CB -0.182 40.652 40.800 0.056 0.000 0.793 176 D HN 0.513 nan 8.370 nan 0.000 0.391 177 L N 2.833 124.072 121.223 0.027 0.000 2.395 177 L HA 0.329 4.669 4.340 0.000 0.000 0.269 177 L C 1.550 178.443 176.870 0.038 0.000 1.133 177 L CA -0.492 54.367 54.840 0.030 0.000 0.812 177 L CB 0.698 42.768 42.059 0.018 0.000 1.125 177 L HN 0.391 nan 8.230 nan 0.000 0.452 178 N N 0.802 119.530 118.700 0.046 0.000 2.381 178 N HA -0.035 4.705 4.740 0.000 0.000 0.254 178 N C 0.912 176.450 175.510 0.046 0.000 1.264 178 N CA -0.598 52.483 53.050 0.052 0.000 0.942 178 N CB 1.067 39.593 38.487 0.066 0.000 1.190 178 N HN 0.579 nan 8.380 nan 0.000 0.495 179 E N 0.507 120.735 120.200 0.047 0.000 2.070 179 E HA -0.193 4.157 4.350 0.000 0.000 0.197 179 E C 1.423 178.053 176.600 0.049 0.000 1.004 179 E CA 1.734 58.156 56.400 0.037 0.000 0.805 179 E CB -0.281 29.445 29.700 0.043 0.000 0.744 179 E HN 0.606 nan 8.360 nan 0.000 0.451 180 T N 0.931 115.544 114.554 0.097 0.000 2.708 180 T HA -0.146 4.204 4.350 0.000 0.000 0.266 180 T C 1.757 176.578 174.700 0.201 0.000 1.037 180 T CA 1.579 63.793 62.100 0.189 0.000 1.146 180 T CB -0.214 68.769 68.868 0.192 0.000 0.865 180 T HN 0.272 nan 8.240 nan 0.000 0.435 181 E N 0.625 120.903 120.200 0.129 0.000 2.204 181 E HA -0.118 4.232 4.350 0.000 0.000 0.194 181 E C 2.082 178.723 176.600 0.068 0.000 0.989 181 E CA 0.649 57.117 56.400 0.113 0.000 0.824 181 E CB -0.038 29.709 29.700 0.078 0.000 0.756 181 E HN 0.361 nan 8.360 nan 0.000 0.477 182 D N 0.384 120.799 120.400 0.026 0.000 2.117 182 D HA -0.153 4.487 4.640 0.000 0.000 0.198 182 D C 1.928 178.183 176.300 -0.075 0.000 0.982 182 D CA 0.881 54.869 54.000 -0.020 0.000 0.828 182 D CB 0.119 40.901 40.800 -0.030 0.000 0.967 182 D HN 0.110 nan 8.370 nan 0.000 0.464 183 M N -0.961 118.557 119.600 -0.137 0.000 2.126 183 M HA -0.176 4.305 4.480 0.000 0.000 0.259 183 M C 1.738 177.818 176.300 -0.366 0.000 1.073 183 M CA 1.991 57.060 55.300 -0.385 0.000 1.103 183 M CB -0.266 31.929 32.600 -0.675 0.000 1.284 183 M HN 0.078 nan 8.290 nan 0.000 0.420 184 W N -0.242 121.061 121.300 0.005 0.000 2.942 184 W HA 0.313 4.973 4.660 0.000 0.000 0.263 184 W C 1.203 177.725 176.519 0.006 0.000 1.296 184 W CA -0.148 57.200 57.345 0.005 0.000 1.504 184 W CB -0.619 28.845 29.460 0.006 0.000 1.096 184 W HN 0.225 nan 8.180 nan 0.000 0.639 185 G N 0.683 109.593 108.800 0.183 0.000 2.569 185 G HA2 0.080 4.040 3.960 0.000 0.000 0.249 185 G HA3 0.080 4.040 3.960 0.000 0.000 0.249 185 G C 0.286 175.231 174.900 0.075 0.000 1.216 185 G CA -0.332 44.837 45.100 0.116 0.000 0.845 185 G HN 0.125 nan 8.290 nan 0.000 0.568 186 E N -0.073 120.166 120.200 0.064 0.000 2.204 186 E HA 0.209 4.559 4.350 0.000 0.000 0.194 186 E C 1.125 177.742 176.600 0.029 0.000 0.989 186 E CA 1.353 57.781 56.400 0.046 0.000 0.824 186 E CB 0.155 29.883 29.700 0.046 0.000 0.756 186 E HN 0.585 nan 8.360 nan 0.000 0.477 187 A N 0.457 123.294 122.820 0.028 0.000 2.520 187 A HA 0.527 4.847 4.320 0.000 0.000 0.298 187 A C -1.737 175.850 177.584 0.006 0.000 1.051 187 A CA -0.771 51.276 52.037 0.016 0.000 0.690 187 A CB 1.612 20.631 19.000 0.031 0.000 1.281 187 A HN -0.022 nan 8.150 nan 0.000 0.402 188 D N 1.338 121.729 120.400 -0.014 0.000 2.620 188 D HA 0.499 5.139 4.640 0.000 0.000 0.252 188 D C -0.915 175.350 176.300 -0.058 0.000 1.207 188 D CA -0.003 53.978 54.000 -0.031 0.000 0.884 188 D CB 1.054 41.831 40.800 -0.039 0.000 1.262 188 D HN 0.476 nan 8.370 nan 0.000 0.552 189 M N 5.741 125.294 119.600 -0.078 0.000 1.960 189 M HA 0.374 4.854 4.480 0.000 0.000 0.271 189 M C -2.730 173.446 176.300 -0.208 0.000 0.862 189 M CA -1.858 53.349 55.300 -0.155 0.000 0.854 189 M CB 1.728 34.245 32.600 -0.137 0.000 1.575 189 M HN 0.098 nan 8.290 nan 0.000 0.375 190 P HA 0.184 nan 4.420 nan 0.000 0.267 190 P C -1.083 176.039 177.300 -0.297 0.000 1.205 190 P CA 0.447 63.432 63.100 -0.192 0.000 0.765 190 P CB 0.588 32.200 31.700 -0.148 0.000 0.828 191 I N 2.083 122.527 120.570 -0.211 0.000 2.534 191 I HA 0.564 4.734 4.170 0.000 0.000 0.288 191 I C -0.279 175.817 176.117 -0.035 0.000 1.077 191 I CA -0.877 60.325 61.300 -0.163 0.000 1.051 191 I CB 2.291 40.228 38.000 -0.105 0.000 1.234 191 I HN 0.287 nan 8.210 nan 0.000 0.425 192 A N 7.634 130.464 122.820 0.017 0.000 2.374 192 A HA 0.973 5.293 4.320 0.000 0.000 0.317 192 A C -0.771 176.841 177.584 0.047 0.000 1.094 192 A CA -0.603 51.444 52.037 0.016 0.000 0.765 192 A CB 1.878 20.874 19.000 -0.006 0.000 1.268 192 A HN 0.695 nan 8.150 nan 0.000 0.438 193 M N 1.633 121.238 119.600 0.009 0.000 2.550 193 M HA 0.418 4.898 4.480 0.000 0.000 0.292 193 M C -0.990 175.271 176.300 -0.066 0.000 1.221 193 M CA -0.254 55.037 55.300 -0.015 0.000 0.873 193 M CB 2.333 34.907 32.600 -0.043 0.000 1.727 193 M HN 0.694 nan 8.290 nan 0.000 0.459 194 M N 2.863 122.418 119.600 -0.076 0.000 2.365 194 M HA 0.220 4.701 4.480 0.000 0.000 0.350 194 M C -1.867 174.295 176.300 -0.230 0.000 1.274 194 M CA -1.565 53.658 55.300 -0.127 0.000 1.252 194 M CB 0.428 32.993 32.600 -0.057 0.000 1.297 194 M HN 0.218 nan 8.290 nan 0.000 0.438 195 P HA -0.075 nan 4.420 nan 0.000 0.218 195 P C 1.078 178.156 177.300 -0.371 0.000 1.149 195 P CA 1.211 64.021 63.100 -0.483 0.000 0.817 195 P CB 0.286 31.466 31.700 -0.867 0.000 0.785 196 S N -0.785 114.682 115.700 -0.387 0.000 2.402 196 S HA -0.006 4.464 4.470 0.000 0.000 0.229 196 S C 1.568 176.124 174.600 -0.074 0.000 1.021 196 S CA 0.961 59.084 58.200 -0.128 0.000 0.974 196 S CB -0.809 62.399 63.200 0.013 0.000 0.800 196 S HN 0.138 nan 8.310 nan 0.000 0.484 197 L N 0.939 122.111 121.223 -0.084 0.000 2.592 197 L HA 0.243 4.583 4.340 0.000 0.000 0.227 197 L C -0.069 176.771 176.870 -0.050 0.000 1.127 197 L CA -0.047 54.765 54.840 -0.047 0.000 0.884 197 L CB -0.682 41.359 42.059 -0.030 0.000 1.065 197 L HN 0.259 nan 8.230 nan 0.000 0.457 198 N N 0.866 119.521 118.700 -0.076 0.000 2.725 198 N HA -0.182 4.558 4.740 0.000 0.000 0.251 198 N C -0.504 174.990 175.510 -0.028 0.000 1.031 198 N CA 0.189 53.201 53.050 -0.063 0.000 0.720 198 N CB -0.471 37.983 38.487 -0.055 0.000 0.930 198 N HN 0.308 nan 8.380 nan 0.000 0.543 199 Q N 0.521 120.306 119.800 -0.025 0.000 2.330 199 Q HA 0.407 4.747 4.340 0.000 0.000 0.269 199 Q C -0.499 175.520 176.000 0.032 0.000 1.022 199 Q CA -0.593 55.214 55.803 0.006 0.000 0.796 199 Q CB 2.280 31.016 28.738 -0.004 0.000 1.271 199 Q HN 0.090 nan 8.270 nan 0.000 0.450 200 V N 2.406 122.365 119.914 0.074 0.000 2.461 200 V HA 0.206 4.326 4.120 0.000 0.000 0.275 200 V C 0.983 177.131 176.094 0.091 0.000 1.047 200 V CA 0.161 62.536 62.300 0.127 0.000 0.955 200 V CB 1.286 33.237 31.823 0.214 0.000 0.988 200 V HN 0.839 nan 8.190 nan 0.000 0.471 201 T N 4.198 118.804 114.554 0.086 0.000 3.038 201 T HA 0.316 4.666 4.350 0.000 0.000 0.244 201 T C 0.133 174.869 174.700 0.059 0.000 1.016 201 T CA 0.342 62.474 62.100 0.053 0.000 1.098 201 T CB 0.184 69.070 68.868 0.030 0.000 0.954 201 T HN 0.411 nan 8.240 nan 0.000 0.469 202 L N 0.883 122.154 121.223 0.079 0.000 2.408 202 L HA 0.715 5.055 4.340 0.000 0.000 0.268 202 L C -2.102 174.858 176.870 0.149 0.000 0.986 202 L CA -1.079 53.804 54.840 0.072 0.000 0.820 202 L CB 2.326 44.389 42.059 0.007 0.000 1.303 202 L HN 0.165 nan 8.230 nan 0.000 0.411 203 F N 3.643 123.580 119.950 -0.021 0.000 2.689 203 F HA 0.483 5.010 4.527 0.000 0.000 0.332 203 F C -1.170 174.608 175.800 -0.038 0.000 1.209 203 F CA -0.093 57.893 58.000 -0.023 0.000 1.028 203 F CB 1.637 40.620 39.000 -0.028 0.000 1.291 203 F HN 0.479 nan 8.300 nan 0.000 0.500 204 Q N 5.449 125.152 119.800 -0.163 0.000 2.345 204 Q HA 0.639 4.979 4.340 0.000 0.000 0.275 204 Q C -2.015 173.898 176.000 -0.144 0.000 1.063 204 Q CA -1.193 54.574 55.803 -0.061 0.000 0.819 204 Q CB 3.552 32.246 28.738 -0.073 0.000 1.356 204 Q HN 0.643 nan 8.270 nan 0.000 0.418 205 L N 2.162 123.363 121.223 -0.036 0.000 2.410 205 L HA 0.568 4.908 4.340 0.000 0.000 0.270 205 L C -1.796 175.055 176.870 -0.032 0.000 0.983 205 L CA -0.115 54.700 54.840 -0.041 0.000 0.822 205 L CB 1.839 43.906 42.059 0.013 0.000 1.285 205 L HN 0.758 nan 8.230 nan 0.000 0.409 206 N N 3.619 122.295 118.700 -0.040 0.000 2.354 206 N HA 0.938 5.678 4.740 0.000 0.000 0.287 206 N C -0.125 175.369 175.510 -0.026 0.000 1.016 206 N CA -0.134 52.895 53.050 -0.035 0.000 0.871 206 N CB 2.218 40.678 38.487 -0.044 0.000 1.299 206 N HN 1.024 nan 8.380 nan 0.000 0.482 207 G N 0.186 108.974 108.800 -0.020 0.000 2.297 207 G HA2 0.126 4.086 3.960 0.000 0.000 0.209 207 G HA3 0.126 4.086 3.960 0.000 0.000 0.209 207 G C -1.490 173.408 174.900 -0.003 0.000 1.267 207 G CA -0.615 44.479 45.100 -0.010 0.000 1.127 207 G HN 0.756 nan 8.290 nan 0.000 0.498 208 S N -0.360 115.346 115.700 0.009 0.000 2.547 208 S HA 0.840 5.310 4.470 0.000 0.000 0.281 208 S C -0.457 174.160 174.600 0.029 0.000 1.118 208 S CA -0.349 57.858 58.200 0.012 0.000 0.947 208 S CB 1.045 64.252 63.200 0.012 0.000 1.053 208 S HN 0.686 nan 8.310 nan 0.000 0.482 209 M N 2.579 122.198 119.600 0.031 0.000 2.413 209 M HA 0.280 4.760 4.480 0.000 0.000 0.287 209 M C -0.451 175.883 176.300 0.057 0.000 1.186 209 M CA -0.623 54.715 55.300 0.062 0.000 0.927 209 M CB 2.515 35.181 32.600 0.111 0.000 1.715 209 M HN 0.727 nan 8.290 nan 0.000 0.478 210 T N -0.842 113.755 114.554 0.072 0.000 2.913 210 T HA 0.327 4.677 4.350 0.000 0.000 0.297 210 T C -2.168 172.605 174.700 0.121 0.000 1.029 210 T CA -1.347 60.794 62.100 0.069 0.000 1.104 210 T CB 0.722 69.626 68.868 0.060 0.000 0.964 210 T HN 0.359 nan 8.240 nan 0.000 0.532 211 P HA -0.143 nan 4.420 nan 0.000 0.218 211 P C 0.898 178.358 177.300 0.267 0.000 1.150 211 P CA 1.173 64.387 63.100 0.190 0.000 0.841 211 P CB 0.056 31.823 31.700 0.111 0.000 0.784 212 D N -0.608 119.887 120.400 0.158 0.000 2.077 212 D HA -0.135 4.505 4.640 0.000 0.000 0.196 212 D C 1.927 178.299 176.300 0.120 0.000 0.986 212 D CA 1.129 55.200 54.000 0.120 0.000 0.829 212 D CB -0.730 40.117 40.800 0.078 0.000 0.983 212 D HN 0.300 nan 8.370 nan 0.000 0.453 213 E N -0.065 120.209 120.200 0.124 0.000 2.085 213 E HA -0.190 4.160 4.350 0.000 0.000 0.194 213 E C 1.951 178.641 176.600 0.151 0.000 0.994 213 E CA 0.617 57.084 56.400 0.113 0.000 0.801 213 E CB -0.288 29.474 29.700 0.104 0.000 0.743 213 E HN 0.252 nan 8.360 nan 0.000 0.453 214 F N 1.895 121.882 119.950 0.061 0.000 2.065 214 F HA -0.236 4.292 4.527 0.000 0.000 0.298 214 F C 2.203 178.086 175.800 0.139 0.000 1.112 214 F CA 1.743 59.789 58.000 0.076 0.000 1.212 214 F CB -0.170 38.857 39.000 0.045 0.000 0.975 214 F HN -0.229 nan 8.300 nan 0.000 0.476 215 R N -0.194 120.159 120.500 -0.245 0.000 2.115 215 R HA -0.136 4.204 4.340 0.000 0.000 0.230 215 R C 2.351 178.614 176.300 -0.061 0.000 1.111 215 R CA 1.682 57.631 56.100 -0.251 0.000 0.976 215 R CB -0.310 29.959 30.300 -0.051 0.000 0.870 215 R HN 0.497 nan 8.270 nan 0.000 0.445 216 Q N -0.415 119.380 119.800 -0.009 0.000 2.016 216 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 216 Q C 2.194 178.204 176.000 0.016 0.000 0.978 216 Q CA 1.653 57.460 55.803 0.007 0.000 0.833 216 Q CB -0.143 28.609 28.738 0.024 0.000 0.895 216 Q HN 0.345 nan 8.270 nan 0.000 0.427 217 A N 0.564 123.406 122.820 0.037 0.000 1.940 217 A HA -0.218 4.102 4.320 0.000 0.000 0.219 217 A C 1.882 179.524 177.584 0.097 0.000 1.176 217 A CA 1.238 53.309 52.037 0.056 0.000 0.631 217 A CB -0.793 18.249 19.000 0.071 0.000 0.814 217 A HN 0.435 nan 8.150 nan 0.000 0.446 218 F N 1.461 121.323 119.950 -0.147 0.000 2.095 218 F HA -0.162 4.365 4.527 0.000 0.000 0.298 218 F C 1.772 177.517 175.800 -0.091 0.000 1.104 218 F CA 1.782 59.696 58.000 -0.144 0.000 1.232 218 F CB -0.578 38.222 39.000 -0.333 0.000 0.987 218 F HN 0.273 nan 8.300 nan 0.000 0.475 219 D N 0.104 120.431 120.400 -0.121 0.000 2.117 219 D HA -0.174 4.466 4.640 0.000 0.000 0.197 219 D C 2.330 178.559 176.300 -0.118 0.000 0.987 219 D CA 1.251 55.138 54.000 -0.189 0.000 0.829 219 D CB -0.649 40.082 40.800 -0.114 0.000 0.961 219 D HN 0.322 nan 8.370 nan 0.000 0.460 220 L N 0.922 122.115 121.223 -0.050 0.000 2.056 220 L HA -0.037 4.303 4.340 0.000 0.000 0.207 220 L C 2.156 179.014 176.870 -0.021 0.000 1.078 220 L CA 1.699 56.525 54.840 -0.025 0.000 0.749 220 L CB -0.769 41.290 42.059 0.001 0.000 0.901 220 L HN -0.031 nan 8.230 nan 0.000 0.433 221 A N -0.868 121.950 122.820 -0.003 0.000 1.917 221 A HA -0.215 4.105 4.320 0.000 0.000 0.219 221 A C 2.262 179.831 177.584 -0.025 0.000 1.182 221 A CA 2.359 54.402 52.037 0.009 0.000 0.633 221 A CB -1.278 17.766 19.000 0.073 0.000 0.819 221 A HN 0.334 nan 8.150 nan 0.000 0.448 222 V N -0.047 119.816 119.914 -0.085 0.000 2.255 222 V HA -0.333 3.788 4.120 0.000 0.000 0.247 222 V C 2.468 178.520 176.094 -0.069 0.000 1.051 222 V CA 2.533 64.766 62.300 -0.112 0.000 1.018 222 V CB -0.786 30.914 31.823 -0.206 0.000 0.641 222 V HN 0.574 nan 8.190 nan 0.000 0.445 223 K N 0.112 120.475 120.400 -0.061 0.000 2.074 223 K HA -0.165 4.155 4.320 0.000 0.000 0.209 223 K C 2.225 178.816 176.600 -0.016 0.000 1.048 223 K CA 1.586 57.852 56.287 -0.035 0.000 0.926 223 K CB -0.728 31.756 32.500 -0.027 0.000 0.713 223 K HN 0.585 nan 8.250 nan 0.000 0.444 224 G N 1.351 110.145 108.800 -0.010 0.000 2.433 224 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 224 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 224 G C 1.496 176.394 174.900 -0.004 0.000 1.186 224 G CA 0.824 45.924 45.100 0.001 0.000 0.779 224 G HN 0.156 nan 8.290 nan 0.000 0.543 225 I N 1.289 121.856 120.570 -0.005 0.000 2.248 225 I HA -0.246 3.924 4.170 0.000 0.000 0.248 225 I C 2.501 178.636 176.117 0.029 0.000 1.107 225 I CA 1.015 62.317 61.300 0.004 0.000 1.373 225 I CB -0.171 37.818 38.000 -0.019 0.000 1.055 225 I HN 0.105 nan 8.210 nan 0.000 0.418 226 N N 0.801 119.509 118.700 0.013 0.000 2.142 226 N HA -0.117 4.624 4.740 0.000 0.000 0.186 226 N C 1.887 177.434 175.510 0.061 0.000 1.023 226 N CA 1.411 54.494 53.050 0.055 0.000 0.852 226 N CB -0.305 38.195 38.487 0.021 0.000 0.998 226 N HN 0.370 nan 8.380 nan 0.000 0.424 227 I N 0.962 121.527 120.570 -0.008 0.000 2.226 227 I HA -0.200 3.970 4.170 0.000 0.000 0.245 227 I C 1.977 178.008 176.117 -0.143 0.000 1.100 227 I CA 0.848 62.095 61.300 -0.088 0.000 1.374 227 I CB -0.197 37.730 38.000 -0.123 0.000 1.057 227 I HN 0.020 nan 8.210 nan 0.000 0.413 228 I N -0.391 120.135 120.570 -0.073 0.000 2.226 228 I HA -0.329 3.841 4.170 0.000 0.000 0.245 228 I C 2.614 178.768 176.117 0.061 0.000 1.100 228 I CA 1.424 62.711 61.300 -0.022 0.000 1.374 228 I CB -0.545 37.497 38.000 0.070 0.000 1.057 228 I HN 0.191 nan 8.210 nan 0.000 0.413 229 Y N 2.357 122.637 120.300 -0.033 0.000 2.207 229 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 229 Y C 2.356 178.237 175.900 -0.032 0.000 1.156 229 Y CA 1.527 59.618 58.100 -0.015 0.000 1.182 229 Y CB -0.517 37.934 38.460 -0.015 0.000 0.979 229 Y HN 0.219 nan 8.280 nan 0.000 0.521 230 N N 0.146 118.784 118.700 -0.104 0.000 2.188 230 N HA -0.126 4.614 4.740 0.000 0.000 0.184 230 N C 1.875 177.271 175.510 -0.190 0.000 1.018 230 N CA 1.532 54.467 53.050 -0.191 0.000 0.858 230 N CB -0.343 38.078 38.487 -0.110 0.000 0.989 230 N HN 0.417 nan 8.380 nan 0.000 0.426 231 L N 1.210 122.329 121.223 -0.172 0.000 2.156 231 L HA -0.065 4.275 4.340 0.000 0.000 0.208 231 L C 2.126 178.907 176.870 -0.149 0.000 1.095 231 L CA 0.914 55.650 54.840 -0.173 0.000 0.770 231 L CB -0.330 41.595 42.059 -0.222 0.000 0.914 231 L HN 0.114 nan 8.230 nan 0.000 0.439 232 E N 0.064 120.195 120.200 -0.114 0.000 2.051 232 E HA -0.190 4.160 4.350 0.000 0.000 0.192 232 E C 2.373 178.896 176.600 -0.129 0.000 0.991 232 E CA 0.794 57.152 56.400 -0.070 0.000 0.799 232 E CB -0.042 29.677 29.700 0.031 0.000 0.748 232 E HN 0.331 nan 8.360 nan 0.000 0.449 233 R N 0.683 121.038 120.500 -0.242 0.000 2.091 233 R HA -0.189 4.151 4.340 0.000 0.000 0.238 233 R C 2.299 178.516 176.300 -0.137 0.000 1.136 233 R CA 1.401 57.364 56.100 -0.228 0.000 0.959 233 R CB -0.188 29.920 30.300 -0.321 0.000 0.856 233 R HN 0.094 nan 8.270 nan 0.000 0.437 234 E N 0.584 120.705 120.200 -0.132 0.000 2.072 234 E HA -0.081 4.270 4.350 0.000 0.000 0.191 234 E C 1.706 178.260 176.600 -0.076 0.000 0.985 234 E CA 1.569 57.912 56.400 -0.095 0.000 0.801 234 E CB -0.211 29.430 29.700 -0.098 0.000 0.750 234 E HN 0.286 nan 8.360 nan 0.000 0.452 235 A N 0.174 122.940 122.820 -0.089 0.000 2.024 235 A HA -0.131 4.189 4.320 0.000 0.000 0.220 235 A C 2.122 179.688 177.584 -0.031 0.000 1.164 235 A CA 1.308 53.305 52.037 -0.067 0.000 0.643 235 A CB -0.592 18.354 19.000 -0.090 0.000 0.806 235 A HN 0.342 nan 8.150 nan 0.000 0.451 236 L N -0.637 120.564 121.223 -0.037 0.000 2.027 236 L HA -0.074 4.266 4.340 0.000 0.000 0.206 236 L C 2.353 179.214 176.870 -0.015 0.000 1.074 236 L CA 2.085 56.913 54.840 -0.021 0.000 0.745 236 L CB -0.470 41.571 42.059 -0.030 0.000 0.898 236 L HN 0.305 nan 8.230 nan 0.000 0.433 237 K N -1.042 119.344 120.400 -0.025 0.000 2.001 237 K HA -0.067 4.253 4.320 0.000 0.000 0.208 237 K C 1.906 178.504 176.600 -0.003 0.000 1.048 237 K CA 1.653 57.931 56.287 -0.016 0.000 0.932 237 K CB -0.217 32.268 32.500 -0.024 0.000 0.715 237 K HN 0.400 nan 8.250 nan 0.000 0.437 238 S N -0.364 115.336 115.700 0.000 0.000 2.556 238 S HA 0.191 4.661 4.470 0.000 0.000 0.216 238 S C 0.529 175.159 174.600 0.051 0.000 0.970 238 S CA 0.004 58.217 58.200 0.022 0.000 0.912 238 S CB 0.374 63.587 63.200 0.022 0.000 0.790 238 S HN 0.165 nan 8.310 nan 0.000 0.504 239 K N -1.008 119.417 120.400 0.042 0.000 3.495 239 K HA -0.208 4.112 4.320 0.000 0.000 0.315 239 K C -0.745 175.945 176.600 0.150 0.000 1.301 239 K CA 1.636 57.962 56.287 0.065 0.000 0.985 239 K CB -1.768 30.761 32.500 0.049 0.000 1.244 239 K HN 0.725 nan 8.250 nan 0.000 0.433 240 Y N -1.158 119.119 120.300 -0.037 0.000 2.399 240 Y HA 0.525 5.075 4.550 0.000 0.000 0.327 240 Y C -1.516 174.357 175.900 -0.045 0.000 1.111 240 Y CA -1.115 56.960 58.100 -0.042 0.000 1.047 240 Y CB 1.691 40.134 38.460 -0.029 0.000 1.259 240 Y HN -0.230 nan 8.280 nan 0.000 0.434 241 V N 5.896 125.436 119.914 -0.622 0.000 2.686 241 V HA 0.497 4.617 4.120 0.000 0.000 0.306 241 V C -1.030 174.716 176.094 -0.580 0.000 1.065 241 V CA -0.818 61.189 62.300 -0.489 0.000 0.894 241 V CB 2.186 33.845 31.823 -0.273 0.000 1.004 241 V HN 0.770 nan 8.190 nan 0.000 0.424 242 E N 3.119 123.085 120.200 -0.390 0.000 2.256 242 E HA 0.641 4.991 4.350 0.000 0.000 0.267 242 E C -1.788 174.810 176.600 -0.003 0.000 0.892 242 E CA -0.649 55.621 56.400 -0.216 0.000 0.775 242 E CB 3.011 32.592 29.700 -0.198 0.000 1.207 242 E HN 0.521 nan 8.360 nan 0.000 0.420 243 F N 1.543 121.412 119.950 -0.134 0.000 2.831 243 F HA 0.398 4.925 4.527 0.000 0.000 0.346 243 F C -0.505 175.265 175.800 -0.050 0.000 1.224 243 F CA -0.588 57.362 58.000 -0.084 0.000 1.048 243 F CB 0.434 39.387 39.000 -0.078 0.000 1.339 243 F HN 0.387 nan 8.300 nan 0.000 0.514 244 K N 4.580 124.669 120.400 -0.519 0.000 2.401 244 K HA 0.256 4.576 4.320 0.000 0.000 0.278 244 K C 0.195 176.267 176.600 -0.879 0.000 1.018 244 K CA -0.211 55.780 56.287 -0.493 0.000 0.981 244 K CB -0.052 32.262 32.500 -0.309 0.000 0.933 244 K HN 0.800 nan 8.250 nan 0.000 0.477 245 E N 0.824 120.741 120.200 -0.472 0.000 2.534 245 E HA 0.343 4.693 4.350 0.000 0.000 0.264 245 E C 0.528 176.947 176.600 -0.303 0.000 0.981 245 E CA 1.047 57.261 56.400 -0.310 0.000 0.948 245 E CB 0.221 29.865 29.700 -0.093 0.000 0.934 245 E HN 0.845 nan 8.360 nan 0.000 0.459 246 E N 0.595 120.742 120.200 -0.087 0.000 2.409 246 E HA 0.498 4.848 4.350 0.000 0.000 0.280 246 E C -0.340 176.334 176.600 0.124 0.000 1.079 246 E CA -0.441 55.966 56.400 0.011 0.000 0.840 246 E CB 0.833 30.529 29.700 -0.007 0.000 1.309 246 E HN 0.614 nan 8.360 nan 0.000 0.447 247 G N 0.314 109.162 108.800 0.080 0.000 2.442 247 G HA2 0.491 4.452 3.960 0.000 0.000 0.249 247 G HA3 0.491 4.452 3.960 0.000 0.000 0.249 247 G C 0.714 175.666 174.900 0.086 0.000 1.263 247 G CA 0.341 45.485 45.100 0.074 0.000 0.846 247 G HN 0.865 nan 8.290 nan 0.000 0.555 248 V N 0.000 119.956 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.330 62.300 0.050 0.000 1.235 248 V CB 0.000 31.842 31.823 0.031 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556