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 1tkk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 K N 1.080 121.574 120.400 0.156 0.000 2.118 2 K HA 0.820 5.140 4.320 0.000 0.000 0.254 2 K C -0.989 175.751 176.600 0.233 0.000 0.961 2 K CA -0.735 55.654 56.287 0.170 0.000 0.876 2 K CB 1.813 34.367 32.500 0.091 0.000 1.077 2 K HN 0.543 nan 8.250 nan 0.000 0.440 3 I N 5.501 126.155 120.570 0.140 0.000 2.379 3 I HA 0.056 4.227 4.170 0.000 0.000 0.290 3 I C 1.156 177.226 176.117 -0.078 0.000 1.063 3 I CA 0.257 61.525 61.300 -0.054 0.000 1.351 3 I CB 0.383 38.348 38.000 -0.057 0.000 1.410 3 I HN 0.651 nan 8.210 nan 0.000 0.505 4 I N 3.028 123.518 120.570 -0.135 0.000 4.288 4 I HA 0.407 4.578 4.170 0.000 0.000 0.331 4 I C 0.574 176.629 176.117 -0.103 0.000 1.322 4 I CA -0.067 61.183 61.300 -0.084 0.000 1.149 4 I CB 0.485 38.456 38.000 -0.047 0.000 1.112 4 I HN 0.538 nan 8.210 nan 0.000 0.403 5 R N 1.583 121.987 120.500 -0.161 0.000 2.644 5 R HA 0.598 4.939 4.340 0.000 0.000 0.257 5 R C -2.190 174.001 176.300 -0.183 0.000 1.082 5 R CA -0.575 55.442 56.100 -0.138 0.000 0.927 5 R CB 2.324 32.555 30.300 -0.115 0.000 1.258 5 R HN 0.204 nan 8.270 nan 0.000 0.459 6 I N 3.107 123.597 120.570 -0.134 0.000 2.478 6 I HA 0.358 4.529 4.170 0.000 0.000 0.287 6 I C -0.714 175.351 176.117 -0.087 0.000 1.042 6 I CA -0.639 60.570 61.300 -0.152 0.000 1.067 6 I CB 2.254 40.156 38.000 -0.163 0.000 1.233 6 I HN 0.551 nan 8.210 nan 0.000 0.431 7 E N 3.796 123.936 120.200 -0.100 0.000 2.288 7 E HA 0.588 4.938 4.350 0.000 0.000 0.268 7 E C -0.866 175.721 176.600 -0.023 0.000 0.885 7 E CA -0.745 55.650 56.400 -0.009 0.000 0.767 7 E CB 2.828 32.498 29.700 -0.050 0.000 1.220 7 E HN 0.635 nan 8.360 nan 0.000 0.427 8 T N -1.286 113.322 114.554 0.091 0.000 2.924 8 T HA 0.780 5.130 4.350 0.000 0.000 0.291 8 T C -0.168 174.583 174.700 0.086 0.000 1.045 8 T CA -0.742 61.404 62.100 0.076 0.000 1.015 8 T CB 1.605 70.540 68.868 0.112 0.000 1.103 8 T HN 0.488 nan 8.240 nan 0.000 0.496 9 S N 0.577 116.323 115.700 0.077 0.000 2.790 9 S HA 0.808 5.278 4.470 0.000 0.000 0.292 9 S C -1.327 173.320 174.600 0.079 0.000 1.197 9 S CA -1.351 56.892 58.200 0.072 0.000 0.851 9 S CB 1.517 64.759 63.200 0.069 0.000 1.217 9 S HN 0.942 nan 8.310 nan 0.000 0.526 10 R N -0.229 120.311 120.500 0.067 0.000 2.795 10 R HA 0.764 5.104 4.340 0.000 0.000 0.275 10 R C -1.185 175.148 176.300 0.055 0.000 0.981 10 R CA -0.790 55.349 56.100 0.066 0.000 0.917 10 R CB 1.619 31.950 30.300 0.052 0.000 1.202 10 R HN 0.759 nan 8.270 nan 0.000 0.469 11 I N -1.772 118.833 120.570 0.058 0.000 2.957 11 I HA 0.912 5.082 4.170 0.000 0.000 0.310 11 I C -0.986 175.152 176.117 0.035 0.000 1.063 11 I CA -0.893 60.427 61.300 0.033 0.000 1.033 11 I CB 2.523 40.536 38.000 0.021 0.000 1.230 11 I HN 0.635 nan 8.210 nan 0.000 0.447 12 A N 3.397 126.230 122.820 0.022 0.000 2.550 12 A HA 0.713 5.033 4.320 0.000 0.000 0.282 12 A C -1.521 176.075 177.584 0.021 0.000 1.071 12 A CA -0.448 51.606 52.037 0.027 0.000 0.838 12 A CB 1.006 20.023 19.000 0.028 0.000 1.361 12 A HN 0.681 nan 8.150 nan 0.000 0.408 13 V N 4.266 124.195 119.914 0.024 0.000 2.447 13 V HA 0.396 4.516 4.120 0.000 0.000 0.292 13 V C -2.464 173.648 176.094 0.031 0.000 1.021 13 V CA -1.703 60.608 62.300 0.019 0.000 0.850 13 V CB 1.762 33.591 31.823 0.010 0.000 1.005 13 V HN 0.747 nan 8.190 nan 0.000 0.426 14 P HA 0.061 nan 4.420 nan 0.000 0.266 14 P C -0.486 176.846 177.300 0.055 0.000 1.193 14 P CA -0.162 62.972 63.100 0.056 0.000 0.770 14 P CB 0.486 32.217 31.700 0.051 0.000 0.836 15 L N 2.572 123.840 121.223 0.075 0.000 2.349 15 L HA 0.118 4.459 4.340 0.000 0.000 0.275 15 L C 1.815 178.733 176.870 0.080 0.000 1.115 15 L CA 0.795 55.676 54.840 0.069 0.000 0.820 15 L CB -0.264 41.842 42.059 0.078 0.000 1.135 15 L HN 0.430 nan 8.230 nan 0.000 0.445 16 T N 1.290 115.885 114.554 0.068 0.000 2.597 16 T HA -0.204 4.146 4.350 0.000 0.000 0.267 16 T C 0.751 175.505 174.700 0.089 0.000 1.053 16 T CA 1.593 63.736 62.100 0.072 0.000 1.165 16 T CB -0.085 68.824 68.868 0.069 0.000 0.863 16 T HN 0.386 nan 8.240 nan 0.000 0.427 17 K N 1.226 121.688 120.400 0.105 0.000 2.378 17 K HA 0.389 4.709 4.320 0.000 0.000 0.252 17 K C -3.009 173.658 176.600 0.112 0.000 0.931 17 K CA -2.522 53.832 56.287 0.113 0.000 0.794 17 K CB 1.957 34.533 32.500 0.127 0.000 1.181 17 K HN -0.091 nan 8.250 nan 0.000 0.425 18 P HA -0.016 nan 4.420 nan 0.000 0.268 18 P C -1.075 176.238 177.300 0.022 0.000 1.204 18 P CA -0.083 63.007 63.100 -0.017 0.000 0.768 18 P CB 0.193 31.811 31.700 -0.136 0.000 0.842 19 F N 4.423 124.295 119.950 -0.131 0.000 2.420 19 F HA 0.355 4.882 4.527 0.000 0.000 0.352 19 F C 0.108 175.829 175.800 -0.131 0.000 1.108 19 F CA -0.131 57.810 58.000 -0.097 0.000 1.162 19 F CB 0.698 39.645 39.000 -0.089 0.000 1.118 19 F HN 0.125 nan 8.300 nan 0.000 0.510 20 K N 4.951 124.908 120.400 -0.738 0.000 2.482 20 K HA 0.473 4.793 4.320 0.000 0.000 0.251 20 K C -0.709 175.474 176.600 -0.695 0.000 0.936 20 K CA -0.837 55.109 56.287 -0.569 0.000 0.791 20 K CB 2.177 34.501 32.500 -0.293 0.000 1.213 20 K HN 0.741 nan 8.250 nan 0.000 0.428 21 T N -2.322 111.915 114.554 -0.528 0.000 2.831 21 T HA 0.501 4.852 4.350 0.000 0.000 0.287 21 T C 0.872 175.448 174.700 -0.207 0.000 1.070 21 T CA -0.397 61.486 62.100 -0.360 0.000 1.010 21 T CB 1.594 70.272 68.868 -0.317 0.000 1.264 21 T HN 0.410 nan 8.240 nan 0.000 0.532 22 A N -0.167 122.556 122.820 -0.162 0.000 2.121 22 A HA 0.237 4.557 4.320 0.000 0.000 0.218 22 A C 2.108 179.640 177.584 -0.087 0.000 1.154 22 A CA 0.815 52.782 52.037 -0.116 0.000 0.679 22 A CB -0.993 17.930 19.000 -0.128 0.000 0.795 22 A HN 0.740 nan 8.150 nan 0.000 0.458 23 L N -1.141 120.030 121.223 -0.087 0.000 2.145 23 L HA 0.109 4.449 4.340 0.000 0.000 0.201 23 L C 1.429 178.275 176.870 -0.039 0.000 1.075 23 L CA 0.768 55.576 54.840 -0.052 0.000 0.773 23 L CB -0.069 41.968 42.059 -0.037 0.000 0.936 23 L HN 0.572 nan 8.230 nan 0.000 0.451 24 R N -1.418 119.049 120.500 -0.056 0.000 2.764 24 R HA 0.488 4.828 4.340 0.000 0.000 0.270 24 R C -1.387 174.857 176.300 -0.092 0.000 1.014 24 R CA -0.676 55.402 56.100 -0.037 0.000 0.904 24 R CB 1.633 31.941 30.300 0.013 0.000 1.236 24 R HN -0.313 nan 8.270 nan 0.000 0.466 25 T N 1.199 115.703 114.554 -0.083 0.000 2.807 25 T HA 0.450 4.800 4.350 0.000 0.000 0.279 25 T C -0.958 173.643 174.700 -0.166 0.000 0.993 25 T CA -0.559 61.431 62.100 -0.183 0.000 0.970 25 T CB 1.619 70.355 68.868 -0.220 0.000 0.950 25 T HN 0.331 nan 8.240 nan 0.000 0.441 26 V N 4.274 124.087 119.914 -0.169 0.000 2.444 26 V HA 0.307 4.427 4.120 0.000 0.000 0.294 26 V C -0.466 175.506 176.094 -0.202 0.000 1.022 26 V CA -0.588 61.668 62.300 -0.074 0.000 0.850 26 V CB 1.207 33.094 31.823 0.107 0.000 0.992 26 V HN 0.957 nan 8.190 nan 0.000 0.426 27 Y N 2.139 122.485 120.300 0.077 0.000 2.503 27 Y HA 0.174 4.725 4.550 0.000 0.000 0.277 27 Y C 1.473 177.404 175.900 0.052 0.000 1.102 27 Y CA 0.724 58.861 58.100 0.061 0.000 1.261 27 Y CB 0.763 39.250 38.460 0.044 0.000 1.096 27 Y HN 0.649 nan 8.280 nan 0.000 0.546 28 T N -0.896 113.765 114.554 0.179 0.000 2.952 28 T HA 0.739 5.090 4.350 0.000 0.000 0.305 28 T C -0.967 173.776 174.700 0.071 0.000 1.064 28 T CA -0.923 61.243 62.100 0.110 0.000 1.008 28 T CB 1.480 70.408 68.868 0.100 0.000 1.078 28 T HN 0.132 nan 8.240 nan 0.000 0.459 29 A N 3.719 126.565 122.820 0.044 0.000 2.350 29 A HA 0.586 4.906 4.320 0.000 0.000 0.293 29 A C 0.215 177.822 177.584 0.037 0.000 1.231 29 A CA -0.429 51.623 52.037 0.026 0.000 0.883 29 A CB -0.214 18.791 19.000 0.008 0.000 1.133 29 A HN 0.883 nan 8.150 nan 0.000 0.533 30 E N 1.213 121.438 120.200 0.041 0.000 2.212 30 E HA 0.706 5.056 4.350 0.000 0.000 0.270 30 E C -0.709 175.921 176.600 0.050 0.000 0.956 30 E CA -0.585 55.843 56.400 0.046 0.000 0.825 30 E CB 1.914 31.643 29.700 0.048 0.000 1.167 30 E HN 0.495 nan 8.360 nan 0.000 0.400 31 S N 0.452 116.188 115.700 0.061 0.000 2.565 31 S HA 0.269 4.739 4.470 0.000 0.000 0.274 31 S C -1.510 173.141 174.600 0.084 0.000 1.144 31 S CA -0.729 57.515 58.200 0.072 0.000 0.849 31 S CB 1.416 64.671 63.200 0.091 0.000 1.103 31 S HN 0.230 nan 8.310 nan 0.000 0.455 32 V N 4.284 124.246 119.914 0.079 0.000 2.407 32 V HA 0.518 4.638 4.120 0.000 0.000 0.278 32 V C -0.548 175.611 176.094 0.108 0.000 1.037 32 V CA -0.618 61.731 62.300 0.082 0.000 0.900 32 V CB 1.227 33.084 31.823 0.057 0.000 0.983 32 V HN 0.644 nan 8.190 nan 0.000 0.459 33 I N 5.868 126.522 120.570 0.140 0.000 2.330 33 I HA 0.381 4.551 4.170 0.000 0.000 0.289 33 I C 0.073 176.252 176.117 0.103 0.000 1.001 33 I CA -0.588 60.830 61.300 0.197 0.000 1.193 33 I CB 1.321 39.533 38.000 0.355 0.000 1.345 33 I HN 0.236 nan 8.210 nan 0.000 0.461 34 V N 7.660 127.606 119.914 0.054 0.000 2.567 34 V HA 0.483 4.604 4.120 0.000 0.000 0.289 34 V C 0.478 176.493 176.094 -0.132 0.000 1.049 34 V CA -0.778 61.495 62.300 -0.045 0.000 0.969 34 V CB 1.597 33.386 31.823 -0.056 0.000 0.995 34 V HN 0.604 nan 8.190 nan 0.000 0.471 35 R N 4.110 124.465 120.500 -0.241 0.000 2.468 35 R HA 0.545 4.886 4.340 0.000 0.000 0.302 35 R C -1.242 174.853 176.300 -0.342 0.000 1.041 35 R CA -0.478 55.356 56.100 -0.443 0.000 0.899 35 R CB 1.665 31.628 30.300 -0.561 0.000 1.167 35 R HN 0.637 nan 8.270 nan 0.000 0.483 36 I N 2.916 123.285 120.570 -0.334 0.000 2.315 36 I HA 0.191 4.361 4.170 0.000 0.000 0.291 36 I C 0.218 176.039 176.117 -0.495 0.000 1.006 36 I CA -0.233 60.825 61.300 -0.403 0.000 1.265 36 I CB 1.726 39.480 38.000 -0.410 0.000 1.387 36 I HN 0.362 nan 8.210 nan 0.000 0.475 37 T N 5.624 119.908 114.554 -0.448 0.000 2.799 37 T HA 0.453 4.803 4.350 0.000 0.000 0.286 37 T C -0.475 173.961 174.700 -0.440 0.000 0.973 37 T CA -0.250 61.657 62.100 -0.321 0.000 1.035 37 T CB 0.567 69.326 68.868 -0.181 0.000 0.932 37 T HN 0.185 nan 8.240 nan 0.000 0.469 38 Y N 1.215 121.497 120.300 -0.031 0.000 2.519 38 Y HA 0.256 4.807 4.550 0.000 0.000 0.324 38 Y C 1.794 177.688 175.900 -0.009 0.000 1.214 38 Y CA -1.119 56.972 58.100 -0.014 0.000 1.260 38 Y CB 0.748 39.205 38.460 -0.005 0.000 1.311 38 Y HN 0.639 nan 8.280 nan 0.000 0.505 39 D N -1.317 119.182 120.400 0.165 0.000 2.264 39 D HA -0.150 4.490 4.640 0.000 0.000 0.208 39 D C 1.454 177.796 176.300 0.070 0.000 0.966 39 D CA 1.367 55.417 54.000 0.084 0.000 0.864 39 D CB -0.615 40.225 40.800 0.067 0.000 0.933 39 D HN 0.430 nan 8.370 nan 0.000 0.499 40 S N -1.267 114.485 115.700 0.087 0.000 2.607 40 S HA 0.298 4.769 4.470 0.000 0.000 0.224 40 S C 1.882 176.517 174.600 0.059 0.000 0.969 40 S CA 0.478 58.712 58.200 0.057 0.000 0.927 40 S CB -0.304 62.920 63.200 0.041 0.000 0.772 40 S HN 0.572 nan 8.310 nan 0.000 0.533 41 G N 0.691 109.535 108.800 0.074 0.000 2.195 41 G HA2 -0.139 3.821 3.960 0.000 0.000 0.246 41 G HA3 -0.139 3.821 3.960 0.000 0.000 0.246 41 G C 0.312 175.263 174.900 0.085 0.000 0.984 41 G CA -0.061 45.076 45.100 0.062 0.000 0.633 41 G HN 1.300 nan 8.290 nan 0.000 0.525 42 A N -0.320 122.572 122.820 0.120 0.000 2.445 42 A HA 0.663 4.984 4.320 0.000 0.000 0.242 42 A C 0.371 178.089 177.584 0.223 0.000 1.075 42 A CA 0.714 52.841 52.037 0.150 0.000 0.777 42 A CB 0.944 20.012 19.000 0.112 0.000 1.013 42 A HN 1.227 nan 8.150 nan 0.000 0.493 43 V N 1.175 121.208 119.914 0.198 0.000 2.604 43 V HA 0.684 4.804 4.120 0.000 0.000 0.305 43 V C 0.706 176.916 176.094 0.193 0.000 1.043 43 V CA -0.061 62.306 62.300 0.112 0.000 0.888 43 V CB 1.877 33.674 31.823 -0.042 0.000 0.995 43 V HN 1.224 nan 8.190 nan 0.000 0.429 44 G N 2.284 111.176 108.800 0.154 0.000 2.416 44 G HA2 0.634 4.595 3.960 0.000 0.000 0.329 44 G HA3 0.634 4.595 3.960 0.000 0.000 0.329 44 G C -1.822 173.072 174.900 -0.010 0.000 1.173 44 G CA -0.429 44.806 45.100 0.226 0.000 0.929 44 G HN 0.547 nan 8.290 nan 0.000 0.475 45 W N 0.200 121.517 121.300 0.028 0.000 2.706 45 W HA 0.745 5.405 4.660 0.000 0.000 0.346 45 W C 0.382 176.870 176.519 -0.052 0.000 1.071 45 W CA -0.314 57.017 57.345 -0.023 0.000 1.206 45 W CB 2.756 32.167 29.460 -0.083 0.000 1.413 45 W HN 0.854 nan 8.180 nan 0.000 0.542 46 G N 0.440 109.341 108.800 0.170 0.000 2.682 46 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 46 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 46 G C -2.028 172.912 174.900 0.067 0.000 1.425 46 G CA -0.758 44.387 45.100 0.075 0.000 0.807 46 G HN 0.428 nan 8.290 nan 0.000 0.482 47 E N -1.299 118.920 120.200 0.032 0.000 2.372 47 E HA 0.642 4.992 4.350 0.000 0.000 0.279 47 E C -1.438 175.178 176.600 0.027 0.000 0.946 47 E CA -0.974 55.452 56.400 0.044 0.000 0.769 47 E CB 2.187 31.902 29.700 0.026 0.000 1.230 47 E HN 1.226 nan 8.360 nan 0.000 0.442 48 A N 4.311 127.153 122.820 0.037 0.000 2.456 48 A HA 0.577 4.898 4.320 0.000 0.000 0.288 48 A C -2.889 174.716 177.584 0.035 0.000 1.042 48 A CA -1.254 50.799 52.037 0.026 0.000 0.738 48 A CB 1.632 20.644 19.000 0.020 0.000 1.266 48 A HN 0.416 nan 8.150 nan 0.000 0.407 49 P HA 0.475 nan 4.420 nan 0.000 0.278 49 P C -2.905 174.413 177.300 0.031 0.000 1.258 49 P CA -1.774 61.344 63.100 0.030 0.000 0.811 49 P CB 0.667 32.376 31.700 0.016 0.000 1.063 50 P HA 0.134 nan 4.420 nan 0.000 0.276 50 P C -0.486 176.837 177.300 0.038 0.000 1.230 50 P CA 0.177 63.300 63.100 0.038 0.000 0.776 50 P CB 0.080 31.805 31.700 0.042 0.000 0.888 51 T N 0.096 114.675 114.554 0.042 0.000 3.209 51 T HA 0.302 4.652 4.350 0.000 0.000 0.366 51 T C 0.928 175.660 174.700 0.053 0.000 1.293 51 T CA -0.548 61.580 62.100 0.047 0.000 1.417 51 T CB -0.491 68.403 68.868 0.044 0.000 1.013 51 T HN 0.026 nan 8.240 nan 0.000 0.572 52 L N 2.015 123.266 121.223 0.048 0.000 2.201 52 L HA -0.017 4.323 4.340 0.000 0.000 0.212 52 L C 2.623 179.518 176.870 0.042 0.000 1.105 52 L CA 1.182 56.048 54.840 0.043 0.000 0.775 52 L CB -0.180 41.902 42.059 0.038 0.000 0.913 52 L HN 0.704 nan 8.230 nan 0.000 0.440 53 V N -4.544 115.396 119.914 0.043 0.000 3.506 53 V HA 0.108 4.229 4.120 0.000 0.000 0.263 53 V C 1.677 177.799 176.094 0.047 0.000 1.203 53 V CA 0.672 62.993 62.300 0.036 0.000 1.133 53 V CB -0.131 31.707 31.823 0.025 0.000 0.802 53 V HN 0.288 nan 8.190 nan 0.000 0.459 54 I N 1.498 122.113 120.570 0.075 0.000 3.196 54 I HA 0.027 4.197 4.170 0.000 0.000 0.248 54 I C 2.547 178.800 176.117 0.226 0.000 1.105 54 I CA 1.381 62.762 61.300 0.135 0.000 1.482 54 I CB -0.290 37.770 38.000 0.101 0.000 1.400 54 I HN 0.341 nan 8.210 nan 0.000 0.464 55 T N -1.945 112.724 114.554 0.191 0.000 3.051 55 T HA 0.271 4.621 4.350 0.000 0.000 0.255 55 T C 1.650 176.414 174.700 0.107 0.000 1.085 55 T CA 0.588 62.826 62.100 0.231 0.000 1.109 55 T CB 0.512 69.493 68.868 0.189 0.000 0.921 55 T HN 0.555 nan 8.240 nan 0.000 0.488 56 G N 1.635 110.477 108.800 0.071 0.000 2.179 56 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 56 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 56 G C -0.369 174.555 174.900 0.040 0.000 0.977 56 G CA 0.104 45.229 45.100 0.040 0.000 0.641 56 G HN 0.596 nan 8.290 nan 0.000 0.533 57 D N 1.179 121.609 120.400 0.050 0.000 2.264 57 D HA 0.536 5.177 4.640 0.000 0.000 0.250 57 D C 0.788 177.112 176.300 0.041 0.000 1.113 57 D CA 0.784 54.810 54.000 0.043 0.000 0.871 57 D CB 1.617 42.445 40.800 0.046 0.000 1.167 57 D HN 0.530 nan 8.370 nan 0.000 0.447 58 S N 1.278 117.000 115.700 0.038 0.000 2.704 58 S HA 0.361 4.831 4.470 0.000 0.000 0.305 58 S C 1.305 175.930 174.600 0.041 0.000 1.107 58 S CA -0.809 57.414 58.200 0.039 0.000 0.993 58 S CB 1.714 64.936 63.200 0.037 0.000 1.110 58 S HN 0.354 nan 8.310 nan 0.000 0.534 59 M N 0.719 120.345 119.600 0.043 0.000 2.159 59 M HA -0.097 4.383 4.480 0.000 0.000 0.263 59 M C 0.952 177.284 176.300 0.052 0.000 1.063 59 M CA 1.552 56.880 55.300 0.047 0.000 1.110 59 M CB -0.858 31.770 32.600 0.047 0.000 1.374 59 M HN 0.687 nan 8.290 nan 0.000 0.411 60 D N 0.341 120.771 120.400 0.050 0.000 2.144 60 D HA -0.109 4.532 4.640 0.000 0.000 0.200 60 D C 2.177 178.516 176.300 0.064 0.000 0.978 60 D CA 1.779 55.813 54.000 0.057 0.000 0.833 60 D CB -0.227 40.602 40.800 0.048 0.000 0.961 60 D HN 0.378 nan 8.370 nan 0.000 0.470 61 S N -0.110 115.621 115.700 0.052 0.000 2.387 61 S HA -0.063 4.407 4.470 0.000 0.000 0.226 61 S C 2.181 176.812 174.600 0.051 0.000 1.026 61 S CA 0.363 58.593 58.200 0.049 0.000 0.972 61 S CB -0.461 62.761 63.200 0.036 0.000 0.814 61 S HN 0.201 nan 8.310 nan 0.000 0.477 62 I N 1.908 122.505 120.570 0.045 0.000 2.133 62 I HA -0.132 4.038 4.170 0.000 0.000 0.238 62 I C 3.015 179.150 176.117 0.030 0.000 1.074 62 I CA 1.677 62.996 61.300 0.032 0.000 1.342 62 I CB -0.427 37.590 38.000 0.030 0.000 1.053 62 I HN 0.344 nan 8.210 nan 0.000 0.404 63 E N 0.114 120.347 120.200 0.055 0.000 2.097 63 E HA -0.262 4.088 4.350 0.000 0.000 0.196 63 E C 2.290 178.973 176.600 0.138 0.000 1.000 63 E CA 1.777 58.232 56.400 0.091 0.000 0.804 63 E CB -0.162 29.619 29.700 0.134 0.000 0.740 63 E HN 0.359 nan 8.360 nan 0.000 0.454 64 S N 0.078 115.868 115.700 0.149 0.000 2.387 64 S HA -0.078 4.392 4.470 0.000 0.000 0.226 64 S C 2.071 176.795 174.600 0.206 0.000 1.026 64 S CA 0.996 59.345 58.200 0.248 0.000 0.972 64 S CB -0.026 63.323 63.200 0.248 0.000 0.814 64 S HN 0.316 nan 8.310 nan 0.000 0.477 65 A N 1.050 123.931 122.820 0.102 0.000 1.933 65 A HA 0.042 4.362 4.320 0.000 0.000 0.218 65 A C 2.068 179.657 177.584 0.008 0.000 1.175 65 A CA 1.348 53.420 52.037 0.059 0.000 0.628 65 A CB -0.637 18.379 19.000 0.027 0.000 0.814 65 A HN 0.613 nan 8.150 nan 0.000 0.444 66 I N -1.444 119.089 120.570 -0.062 0.000 2.162 66 I HA -0.182 3.988 4.170 0.000 0.000 0.238 66 I C 2.520 178.501 176.117 -0.227 0.000 1.076 66 I CA 1.196 62.387 61.300 -0.183 0.000 1.353 66 I CB -0.400 37.417 38.000 -0.305 0.000 1.063 66 I HN 0.371 nan 8.210 nan 0.000 0.408 67 H N -0.234 118.774 119.070 -0.104 0.000 2.357 67 H HA -0.097 4.459 4.556 0.000 0.000 0.301 67 H C 2.168 177.363 175.328 -0.222 0.000 1.082 67 H CA 1.404 57.330 56.048 -0.204 0.000 1.342 67 H CB -0.306 29.260 29.762 -0.327 0.000 1.389 67 H HN 0.438 nan 8.280 nan 0.000 0.511 68 H N -0.438 118.694 119.070 0.103 0.000 2.482 68 H HA 0.046 4.602 4.556 0.000 0.000 0.286 68 H C 2.049 177.392 175.328 0.026 0.000 1.017 68 H CA 0.894 56.976 56.048 0.055 0.000 1.322 68 H CB 0.636 30.424 29.762 0.044 0.000 1.426 68 H HN 0.136 nan 8.280 nan 0.000 0.546 69 V N -0.150 119.828 119.914 0.107 0.000 2.948 69 V HA -0.009 4.111 4.120 0.000 0.000 0.234 69 V C 2.411 178.516 176.094 0.020 0.000 1.205 69 V CA 0.240 62.575 62.300 0.059 0.000 1.234 69 V CB 0.061 31.913 31.823 0.049 0.000 1.020 69 V HN 0.104 nan 8.190 nan 0.000 0.491 70 L N 0.391 121.611 121.223 -0.006 0.000 2.162 70 L HA 0.027 4.367 4.340 0.000 0.000 0.205 70 L C 2.474 179.324 176.870 -0.033 0.000 1.086 70 L CA 1.423 56.250 54.840 -0.023 0.000 0.778 70 L CB -0.474 41.562 42.059 -0.039 0.000 0.928 70 L HN 0.317 nan 8.230 nan 0.000 0.446 71 K N 1.021 121.389 120.400 -0.053 0.000 2.026 71 K HA -0.142 4.178 4.320 0.000 0.000 0.208 71 K C -0.690 175.895 176.600 -0.026 0.000 1.048 71 K CA 1.433 57.685 56.287 -0.057 0.000 0.929 71 K CB -0.672 31.788 32.500 -0.066 0.000 0.713 71 K HN 0.169 nan 8.250 nan 0.000 0.439 72 P HA -0.002 nan 4.420 nan 0.000 0.237 72 P C 0.052 177.355 177.300 0.006 0.000 1.178 72 P CA 0.993 64.096 63.100 0.004 0.000 0.766 72 P CB 0.275 31.987 31.700 0.019 0.000 0.876 73 A N -1.276 121.547 122.820 0.004 0.000 2.229 73 A HA 0.174 4.494 4.320 0.000 0.000 0.211 73 A C 1.841 179.430 177.584 0.008 0.000 1.193 73 A CA 0.248 52.291 52.037 0.010 0.000 0.879 73 A CB -0.664 18.345 19.000 0.015 0.000 0.911 73 A HN 0.057 nan 8.150 nan 0.000 0.492 74 L N -0.273 120.948 121.223 -0.003 0.000 2.298 74 L HA 0.208 4.548 4.340 0.000 0.000 0.209 74 L C 0.427 177.292 176.870 -0.008 0.000 1.084 74 L CA 0.264 55.102 54.840 -0.003 0.000 0.816 74 L CB -0.500 41.546 42.059 -0.021 0.000 0.967 74 L HN 0.262 nan 8.230 nan 0.000 0.460 75 L N 0.883 122.095 121.223 -0.018 0.000 2.499 75 L HA 0.085 4.426 4.340 0.000 0.000 0.273 75 L C 1.247 178.115 176.870 -0.004 0.000 1.195 75 L CA 0.794 55.621 54.840 -0.022 0.000 0.882 75 L CB 0.289 42.334 42.059 -0.024 0.000 1.133 75 L HN 0.446 nan 8.230 nan 0.000 0.483 76 G N 1.932 110.732 108.800 0.001 0.000 2.141 76 G HA2 -0.205 3.756 3.960 0.000 0.000 0.242 76 G HA3 -0.205 3.756 3.960 0.000 0.000 0.242 76 G C 0.114 175.032 174.900 0.030 0.000 0.982 76 G CA -0.351 44.757 45.100 0.015 0.000 0.662 76 G HN 0.450 nan 8.290 nan 0.000 0.527 77 K N 0.591 121.015 120.400 0.041 0.000 2.123 77 K HA 0.674 4.994 4.320 0.000 0.000 0.259 77 K C 0.060 176.714 176.600 0.089 0.000 0.960 77 K CA -0.438 55.882 56.287 0.056 0.000 0.872 77 K CB 1.720 34.252 32.500 0.053 0.000 1.079 77 K HN 0.166 nan 8.250 nan 0.000 0.440 78 S N 1.622 117.374 115.700 0.087 0.000 2.578 78 S HA 0.290 4.760 4.470 0.000 0.000 0.283 78 S C 1.265 175.946 174.600 0.135 0.000 1.195 78 S CA -0.641 57.622 58.200 0.105 0.000 1.050 78 S CB 0.414 63.661 63.200 0.080 0.000 1.012 78 S HN 0.525 nan 8.310 nan 0.000 0.511 79 L N 3.623 124.938 121.223 0.154 0.000 2.551 79 L HA 0.054 4.395 4.340 0.000 0.000 0.228 79 L C 2.510 179.569 176.870 0.315 0.000 1.153 79 L CA 0.719 55.689 54.840 0.217 0.000 0.851 79 L CB -0.676 41.478 42.059 0.158 0.000 0.959 79 L HN 0.823 nan 8.230 nan 0.000 0.451 80 A N 0.419 123.362 122.820 0.205 0.000 2.015 80 A HA -0.035 4.285 4.320 0.000 0.000 0.219 80 A C 1.838 179.513 177.584 0.151 0.000 1.163 80 A CA 1.462 53.612 52.037 0.188 0.000 0.646 80 A CB -0.553 18.510 19.000 0.105 0.000 0.806 80 A HN 0.407 nan 8.150 nan 0.000 0.448 81 G N -1.015 107.848 108.800 0.106 0.000 4.486 81 G HA2 0.357 4.317 3.960 0.000 0.000 0.306 81 G HA3 0.357 4.317 3.960 0.000 0.000 0.306 81 G C 0.559 175.449 174.900 -0.016 0.000 1.331 81 G CA 0.331 45.438 45.100 0.012 0.000 1.113 81 G HN 0.651 nan 8.290 nan 0.000 0.594 82 Y N -0.836 119.437 120.300 -0.044 0.000 2.571 82 Y HA 0.054 4.604 4.550 0.000 0.000 0.294 82 Y C 1.914 177.737 175.900 -0.129 0.000 1.141 82 Y CA 0.908 58.936 58.100 -0.121 0.000 1.308 82 Y CB 0.132 38.427 38.460 -0.274 0.000 1.002 82 Y HN 0.365 nan 8.280 nan 0.000 0.551 83 E N 1.525 121.404 120.200 -0.535 0.000 2.107 83 E HA -0.079 4.271 4.350 0.000 0.000 0.191 83 E C 2.274 178.803 176.600 -0.118 0.000 0.982 83 E CA 1.271 57.459 56.400 -0.354 0.000 0.809 83 E CB -0.379 29.083 29.700 -0.397 0.000 0.756 83 E HN 0.452 nan 8.360 nan 0.000 0.459 84 A N 0.646 123.409 122.820 -0.094 0.000 1.972 84 A HA -0.105 4.215 4.320 0.000 0.000 0.219 84 A C 2.229 179.839 177.584 0.043 0.000 1.169 84 A CA 1.317 53.346 52.037 -0.014 0.000 0.635 84 A CB -0.616 18.369 19.000 -0.024 0.000 0.810 84 A HN 0.376 nan 8.150 nan 0.000 0.446 85 I N -0.456 120.130 120.570 0.026 0.000 2.163 85 I HA -0.250 3.920 4.170 0.000 0.000 0.240 85 I C 2.350 178.501 176.117 0.057 0.000 1.081 85 I CA 1.161 62.489 61.300 0.046 0.000 1.353 85 I CB -0.333 37.700 38.000 0.054 0.000 1.054 85 I HN 0.280 nan 8.210 nan 0.000 0.407 86 L N -0.255 121.003 121.223 0.059 0.000 2.079 86 L HA -0.283 4.057 4.340 0.000 0.000 0.210 86 L C 2.728 179.672 176.870 0.124 0.000 1.081 86 L CA 1.388 56.277 54.840 0.082 0.000 0.752 86 L CB -0.896 41.215 42.059 0.087 0.000 0.896 86 L HN 0.418 nan 8.230 nan 0.000 0.433 87 H N -0.007 119.089 119.070 0.045 0.000 2.357 87 H HA -0.162 4.394 4.556 0.000 0.000 0.301 87 H C 1.641 177.053 175.328 0.139 0.000 1.082 87 H CA 1.649 57.753 56.048 0.094 0.000 1.342 87 H CB 0.328 30.068 29.762 -0.036 0.000 1.389 87 H HN 0.311 nan 8.280 nan 0.000 0.511 88 D N 0.689 121.139 120.400 0.083 0.000 2.097 88 D HA -0.123 4.517 4.640 0.000 0.000 0.195 88 D C 2.477 178.780 176.300 0.006 0.000 0.989 88 D CA 0.844 54.863 54.000 0.032 0.000 0.827 88 D CB -0.315 40.514 40.800 0.047 0.000 0.966 88 D HN 0.418 nan 8.370 nan 0.000 0.456 89 I N 0.765 121.346 120.570 0.018 0.000 2.194 89 I HA -0.288 3.882 4.170 0.000 0.000 0.246 89 I C 2.271 178.368 176.117 -0.034 0.000 1.093 89 I CA 1.155 62.455 61.300 0.001 0.000 1.355 89 I CB -0.058 37.953 38.000 0.018 0.000 1.046 89 I HN 0.012 nan 8.210 nan 0.000 0.413 90 Q N -0.844 118.926 119.800 -0.051 0.000 2.302 90 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 90 Q C 1.625 177.406 176.000 -0.366 0.000 0.936 90 Q CA 1.134 56.825 55.803 -0.187 0.000 0.886 90 Q CB 0.081 28.700 28.738 -0.198 0.000 0.986 90 Q HN 0.671 nan 8.270 nan 0.000 0.487 91 H N -0.868 118.062 119.070 -0.234 0.000 2.827 91 H HA 0.238 4.794 4.556 0.000 0.000 0.269 91 H C 1.759 177.007 175.328 -0.134 0.000 1.031 91 H CA -0.083 55.825 56.048 -0.233 0.000 1.202 91 H CB 0.961 30.448 29.762 -0.458 0.000 1.511 91 H HN 0.078 nan 8.280 nan 0.000 0.517 92 L N 1.331 122.547 121.223 -0.011 0.000 2.291 92 L HA 0.037 4.377 4.340 0.000 0.000 0.214 92 L C 0.620 177.485 176.870 -0.009 0.000 1.120 92 L CA 0.773 55.613 54.840 -0.001 0.000 0.799 92 L CB 0.194 42.255 42.059 0.003 0.000 0.925 92 L HN 0.136 nan 8.230 nan 0.000 0.446 93 L N -4.808 116.396 121.223 -0.031 0.000 2.513 93 L HA 0.513 4.853 4.340 0.000 0.000 0.261 93 L C -0.496 176.339 176.870 -0.059 0.000 0.945 93 L CA -0.644 54.177 54.840 -0.031 0.000 0.848 93 L CB 1.872 43.921 42.059 -0.017 0.000 1.334 93 L HN -0.393 nan 8.230 nan 0.000 0.407 94 T N 1.493 116.016 114.554 -0.051 0.000 2.910 94 T HA 0.620 4.970 4.350 0.000 0.000 0.293 94 T C 0.771 175.441 174.700 -0.049 0.000 1.015 94 T CA 1.286 63.348 62.100 -0.063 0.000 1.094 94 T CB 0.697 69.535 68.868 -0.050 0.000 0.968 94 T HN 1.665 nan 8.240 nan 0.000 0.521 95 G N 4.102 112.869 108.800 -0.055 0.000 2.552 95 G HA2 -0.285 3.676 3.960 0.000 0.000 0.265 95 G HA3 -0.285 3.676 3.960 0.000 0.000 0.265 95 G C 0.178 175.067 174.900 -0.019 0.000 1.234 95 G CA 0.157 45.236 45.100 -0.036 0.000 0.944 95 G HN 1.272 nan 8.290 nan 0.000 0.568 96 N N -1.097 117.603 118.700 -0.000 0.000 2.735 96 N HA -0.188 4.552 4.740 0.000 0.000 0.248 96 N C 1.522 177.041 175.510 0.014 0.000 1.083 96 N CA 1.257 54.312 53.050 0.009 0.000 0.703 96 N CB -0.517 37.971 38.487 0.002 0.000 1.005 96 N HN 0.536 nan 8.380 nan 0.000 0.550 97 M N -0.859 118.762 119.600 0.035 0.000 2.296 97 M HA -0.037 4.443 4.480 0.000 0.000 0.265 97 M C 2.021 178.340 176.300 0.031 0.000 1.064 97 M CA 1.197 56.523 55.300 0.044 0.000 1.109 97 M CB -0.697 31.971 32.600 0.113 0.000 1.396 97 M HN 0.095 nan 8.290 nan 0.000 0.430 98 S N 1.015 116.736 115.700 0.036 0.000 2.387 98 S HA 0.051 4.521 4.470 0.000 0.000 0.226 98 S C 2.164 176.771 174.600 0.011 0.000 1.026 98 S CA 1.047 59.260 58.200 0.021 0.000 0.972 98 S CB -0.270 62.948 63.200 0.029 0.000 0.814 98 S HN 0.557 nan 8.310 nan 0.000 0.477 99 A N 2.080 124.906 122.820 0.010 0.000 1.898 99 A HA -0.098 4.223 4.320 0.000 0.000 0.216 99 A C 2.023 179.602 177.584 -0.009 0.000 1.181 99 A CA 1.363 53.399 52.037 -0.002 0.000 0.620 99 A CB -0.400 18.599 19.000 -0.002 0.000 0.819 99 A HN 0.436 nan 8.150 nan 0.000 0.442 100 K N -0.248 120.148 120.400 -0.006 0.000 2.097 100 K HA -0.021 4.299 4.320 0.000 0.000 0.206 100 K C 2.229 178.829 176.600 0.001 0.000 1.049 100 K CA 1.071 57.354 56.287 -0.007 0.000 0.933 100 K CB -0.275 32.217 32.500 -0.014 0.000 0.717 100 K HN 0.441 nan 8.250 nan 0.000 0.442 101 A N 1.392 124.211 122.820 -0.003 0.000 1.929 101 A HA -0.017 4.303 4.320 0.000 0.000 0.216 101 A C 2.343 179.928 177.584 0.001 0.000 1.176 101 A CA 1.554 53.586 52.037 -0.009 0.000 0.628 101 A CB -0.522 18.464 19.000 -0.023 0.000 0.816 101 A HN 0.302 nan 8.150 nan 0.000 0.444 102 A N -0.513 122.308 122.820 0.002 0.000 1.898 102 A HA 0.040 4.360 4.320 0.000 0.000 0.216 102 A C 2.200 179.791 177.584 0.012 0.000 1.181 102 A CA 1.645 53.686 52.037 0.006 0.000 0.620 102 A CB -0.905 18.097 19.000 0.004 0.000 0.819 102 A HN 0.345 nan 8.150 nan 0.000 0.442 103 V N 0.167 120.082 119.914 0.001 0.000 2.343 103 V HA -0.262 3.859 4.120 0.000 0.000 0.247 103 V C 2.455 178.578 176.094 0.048 0.000 1.051 103 V CA 2.239 64.540 62.300 0.002 0.000 1.036 103 V CB -0.729 31.084 31.823 -0.017 0.000 0.654 103 V HN 0.611 nan 8.190 nan 0.000 0.451 104 E N -0.575 119.665 120.200 0.068 0.000 2.153 104 E HA -0.208 4.142 4.350 0.000 0.000 0.194 104 E C 2.266 178.996 176.600 0.217 0.000 0.988 104 E CA 1.323 57.813 56.400 0.149 0.000 0.811 104 E CB -0.130 29.654 29.700 0.141 0.000 0.746 104 E HN 0.568 nan 8.360 nan 0.000 0.466 105 M N -0.113 119.556 119.600 0.114 0.000 2.117 105 M HA -0.162 4.318 4.480 0.000 0.000 0.262 105 M C 2.411 178.796 176.300 0.142 0.000 1.065 105 M CA 1.531 56.890 55.300 0.099 0.000 1.114 105 M CB -0.166 32.455 32.600 0.035 0.000 1.361 105 M HN 0.080 nan 8.290 nan 0.000 0.408 106 A N -0.227 122.668 122.820 0.124 0.000 2.016 106 A HA -0.058 4.262 4.320 0.000 0.000 0.217 106 A C 2.049 179.761 177.584 0.213 0.000 1.162 106 A CA 0.891 53.015 52.037 0.145 0.000 0.662 106 A CB -0.547 18.489 19.000 0.060 0.000 0.812 106 A HN 0.406 nan 8.150 nan 0.000 0.450 107 L N -1.828 119.501 121.223 0.176 0.000 2.056 107 L HA -0.066 4.274 4.340 0.000 0.000 0.207 107 L C 2.259 179.158 176.870 0.047 0.000 1.078 107 L CA 1.784 56.707 54.840 0.139 0.000 0.749 107 L CB -0.538 41.533 42.059 0.020 0.000 0.901 107 L HN 0.472 nan 8.230 nan 0.000 0.433 108 Y N -0.721 119.611 120.300 0.054 0.000 2.314 108 Y HA -0.223 4.327 4.550 0.000 0.000 0.293 108 Y C 2.435 178.416 175.900 0.135 0.000 1.129 108 Y CA 1.546 59.687 58.100 0.067 0.000 1.201 108 Y CB -0.243 38.225 38.460 0.013 0.000 0.999 108 Y HN 0.306 nan 8.280 nan 0.000 0.541 109 D N -0.525 120.013 120.400 0.229 0.000 2.092 109 D HA -0.164 4.477 4.640 0.000 0.000 0.193 109 D C 2.443 178.787 176.300 0.074 0.000 0.994 109 D CA 1.739 55.824 54.000 0.142 0.000 0.828 109 D CB -0.682 40.214 40.800 0.161 0.000 0.963 109 D HN 0.313 nan 8.370 nan 0.000 0.450 110 G N -0.724 108.090 108.800 0.024 0.000 2.422 110 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 110 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 110 G C 1.560 176.276 174.900 -0.308 0.000 1.146 110 G CA 0.760 45.644 45.100 -0.360 0.000 0.769 110 G HN 0.431 nan 8.290 nan 0.000 0.547 111 W N 1.646 122.751 121.300 -0.325 0.000 2.388 111 W HA 0.198 4.858 4.660 0.000 0.000 0.294 111 W C 2.582 178.977 176.519 -0.207 0.000 1.212 111 W CA 1.756 58.914 57.345 -0.313 0.000 1.271 111 W CB -0.045 29.144 29.460 -0.451 0.000 1.126 111 W HN 0.210 nan 8.180 nan 0.000 0.535 112 A N 0.046 122.792 122.820 -0.124 0.000 1.929 112 A HA -0.191 4.130 4.320 0.000 0.000 0.216 112 A C 1.908 179.349 177.584 -0.239 0.000 1.176 112 A CA 1.628 53.507 52.037 -0.264 0.000 0.628 112 A CB -0.804 18.203 19.000 0.012 0.000 0.816 112 A HN 0.490 nan 8.150 nan 0.000 0.444 113 Q N -1.154 118.551 119.800 -0.158 0.000 2.061 113 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 113 Q C 2.185 178.076 176.000 -0.182 0.000 0.984 113 Q CA 1.921 57.643 55.803 -0.134 0.000 0.846 113 Q CB -0.316 28.363 28.738 -0.099 0.000 0.902 113 Q HN 0.803 nan 8.270 nan 0.000 0.421 114 M N -0.073 119.376 119.600 -0.251 0.000 2.073 114 M HA -0.235 4.245 4.480 0.000 0.000 0.258 114 M C 1.864 178.008 176.300 -0.261 0.000 1.070 114 M CA 1.745 56.896 55.300 -0.249 0.000 1.103 114 M CB -0.125 32.304 32.600 -0.286 0.000 1.321 114 M HN 0.298 nan 8.290 nan 0.000 0.405 115 C N 0.841 119.913 119.300 -0.380 0.000 2.522 115 C HA 0.251 4.711 4.460 0.000 0.000 0.271 115 C C 1.628 176.475 174.990 -0.237 0.000 1.425 115 C CA 0.418 59.221 59.018 -0.357 0.000 1.751 115 C CB -1.599 25.803 27.740 -0.563 0.000 1.775 115 C HN 0.909 nan 8.230 nan 0.000 0.557 116 G N 0.505 109.188 108.800 -0.195 0.000 2.160 116 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 116 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 116 G C -0.315 174.515 174.900 -0.115 0.000 1.022 116 G CA 0.118 45.141 45.100 -0.128 0.000 0.741 116 G HN 0.527 nan 8.290 nan 0.000 0.508 117 L N -1.032 120.110 121.223 -0.134 0.000 2.415 117 L HA 0.516 4.857 4.340 0.000 0.000 0.256 117 L C -2.325 174.505 176.870 -0.067 0.000 1.010 117 L CA -2.735 52.039 54.840 -0.111 0.000 0.826 117 L CB 2.489 44.458 42.059 -0.149 0.000 1.405 117 L HN -0.188 nan 8.230 nan 0.000 0.410 118 P HA -0.053 nan 4.420 nan 0.000 0.265 118 P C 0.454 177.834 177.300 0.134 0.000 1.187 118 P CA -0.149 63.021 63.100 0.118 0.000 0.766 118 P CB 0.565 32.342 31.700 0.129 0.000 0.820 119 L N 4.964 126.398 121.223 0.351 0.000 2.043 119 L HA -0.217 4.123 4.340 0.000 0.000 0.212 119 L C 2.202 179.298 176.870 0.377 0.000 1.075 119 L CA 1.948 57.009 54.840 0.369 0.000 0.752 119 L CB -1.797 40.454 42.059 0.320 0.000 0.891 119 L HN 0.514 nan 8.230 nan 0.000 0.432 120 Y N -1.318 119.179 120.300 0.328 0.000 2.333 120 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 120 Y C 2.209 178.152 175.900 0.072 0.000 1.144 120 Y CA 1.379 59.536 58.100 0.096 0.000 1.228 120 Y CB -0.845 37.513 38.460 -0.169 0.000 0.985 120 Y HN 0.345 nan 8.280 nan 0.000 0.542 121 Q N -0.354 119.058 119.800 -0.647 0.000 2.137 121 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 121 Q C 2.071 177.988 176.000 -0.137 0.000 0.960 121 Q CA 1.045 56.565 55.803 -0.471 0.000 0.847 121 Q CB -0.019 28.392 28.738 -0.546 0.000 0.915 121 Q HN 0.470 nan 8.270 nan 0.000 0.448 122 M N 0.105 119.679 119.600 -0.043 0.000 2.279 122 M HA -0.093 4.387 4.480 0.000 0.000 0.264 122 M C 1.652 178.101 176.300 0.249 0.000 1.062 122 M CA 1.344 56.688 55.300 0.074 0.000 1.099 122 M CB -0.378 32.254 32.600 0.054 0.000 1.394 122 M HN 0.232 nan 8.290 nan 0.000 0.426 123 L N -1.582 119.782 121.223 0.235 0.000 2.607 123 L HA 0.200 4.541 4.340 0.000 0.000 0.228 123 L C 1.495 178.469 176.870 0.173 0.000 1.123 123 L CA 0.363 55.354 54.840 0.252 0.000 0.890 123 L CB 0.057 42.283 42.059 0.279 0.000 1.103 123 L HN 0.515 nan 8.230 nan 0.000 0.468 124 G N -1.382 107.489 108.800 0.120 0.000 3.514 124 G HA2 -0.102 3.858 3.960 0.000 0.000 0.197 124 G HA3 -0.102 3.858 3.960 0.000 0.000 0.197 124 G C 0.875 175.828 174.900 0.088 0.000 1.098 124 G CA -0.133 45.032 45.100 0.108 0.000 0.884 124 G HN 0.282 nan 8.290 nan 0.000 0.433 125 G N -0.360 108.484 108.800 0.073 0.000 2.198 125 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 125 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 125 G C 0.734 175.723 174.900 0.148 0.000 1.042 125 G CA 1.093 46.205 45.100 0.021 0.000 0.791 125 G HN 1.437 nan 8.290 nan 0.000 0.502 126 Y N 0.900 121.254 120.300 0.089 0.000 2.224 126 Y HA 0.058 4.608 4.550 0.000 0.000 0.289 126 Y C 1.729 177.667 175.900 0.063 0.000 1.146 126 Y CA 2.123 60.260 58.100 0.062 0.000 1.182 126 Y CB 0.245 38.731 38.460 0.045 0.000 0.983 126 Y HN 0.693 nan 8.280 nan 0.000 0.524 127 R N -1.311 119.253 120.500 0.107 0.000 2.740 127 R HA 0.284 4.625 4.340 0.000 0.000 0.273 127 R C -0.595 175.680 176.300 -0.041 0.000 0.998 127 R CA -0.467 55.620 56.100 -0.022 0.000 0.900 127 R CB 1.061 31.363 30.300 0.004 0.000 1.223 127 R HN -0.097 nan 8.270 nan 0.000 0.466 128 D N 0.711 121.051 120.400 -0.099 0.000 2.327 128 D HA 0.006 4.646 4.640 0.000 0.000 0.205 128 D C 0.285 176.403 176.300 -0.302 0.000 0.989 128 D CA 1.314 55.201 54.000 -0.189 0.000 0.873 128 D CB 0.698 41.448 40.800 -0.083 0.000 0.955 128 D HN 0.727 nan 8.370 nan 0.000 0.515 129 T N -1.080 113.326 114.554 -0.246 0.000 2.883 129 T HA 0.671 5.021 4.350 0.000 0.000 0.296 129 T C -0.839 173.681 174.700 -0.302 0.000 1.117 129 T CA -0.967 60.976 62.100 -0.261 0.000 1.006 129 T CB 2.323 71.082 68.868 -0.181 0.000 1.191 129 T HN -0.006 nan 8.240 nan 0.000 0.508 130 L N -2.382 118.633 121.223 -0.347 0.000 2.653 130 L HA 0.735 5.075 4.340 0.000 0.000 0.257 130 L C -0.983 175.704 176.870 -0.305 0.000 0.969 130 L CA -1.015 53.517 54.840 -0.514 0.000 0.869 130 L CB 1.967 43.343 42.059 -1.137 0.000 1.439 130 L HN 0.843 nan 8.230 nan 0.000 0.414 131 E N 1.089 121.195 120.200 -0.156 0.000 2.115 131 E HA 0.341 4.692 4.350 0.000 0.000 0.282 131 E C -0.958 175.735 176.600 0.155 0.000 0.987 131 E CA -0.348 56.069 56.400 0.027 0.000 0.797 131 E CB 1.343 31.087 29.700 0.074 0.000 1.086 131 E HN 0.809 nan 8.360 nan 0.000 0.397 132 T N 3.165 117.827 114.554 0.180 0.000 2.909 132 T HA 0.129 4.479 4.350 0.000 0.000 0.289 132 T C -0.080 174.803 174.700 0.305 0.000 1.005 132 T CA -0.842 61.409 62.100 0.251 0.000 1.084 132 T CB 0.779 69.858 68.868 0.353 0.000 0.975 132 T HN 0.529 nan 8.240 nan 0.000 0.509 133 D N 1.878 122.405 120.400 0.212 0.000 2.447 133 D HA 0.236 4.876 4.640 0.000 0.000 0.265 133 D C -0.997 175.418 176.300 0.192 0.000 1.250 133 D CA -0.260 53.874 54.000 0.222 0.000 1.046 133 D CB 0.195 41.056 40.800 0.103 0.000 1.095 133 D HN 0.618 nan 8.370 nan 0.000 0.555 134 Y N -1.716 118.564 120.300 -0.032 0.000 2.457 134 Y HA 0.341 4.892 4.550 0.000 0.000 0.343 134 Y C -0.698 175.091 175.900 -0.185 0.000 0.994 134 Y CA -0.789 57.109 58.100 -0.336 0.000 1.031 134 Y CB 2.291 40.214 38.460 -0.895 0.000 1.246 134 Y HN 0.299 nan 8.280 nan 0.000 0.449 135 T N 5.197 119.675 114.554 -0.128 0.000 2.780 135 T HA 0.315 4.665 4.350 0.000 0.000 0.294 135 T C -0.657 174.222 174.700 0.298 0.000 0.949 135 T CA -0.421 61.733 62.100 0.089 0.000 1.074 135 T CB 0.511 69.444 68.868 0.109 0.000 0.910 135 T HN 0.350 nan 8.240 nan 0.000 0.501 136 V N 4.484 124.578 119.914 0.299 0.000 2.368 136 V HA 0.198 4.318 4.120 0.000 0.000 0.266 136 V C 0.731 176.910 176.094 0.142 0.000 1.045 136 V CA -0.576 61.915 62.300 0.318 0.000 0.899 136 V CB 0.771 32.723 31.823 0.216 0.000 1.006 136 V HN 0.957 nan 8.190 nan 0.000 0.470 137 S N 3.605 119.375 115.700 0.116 0.000 2.579 137 S HA 0.216 4.686 4.470 0.000 0.000 0.275 137 S C 0.272 174.833 174.600 -0.064 0.000 1.345 137 S CA -0.599 57.566 58.200 -0.058 0.000 1.031 137 S CB 1.181 64.335 63.200 -0.077 0.000 0.892 137 S HN 0.537 nan 8.310 nan 0.000 0.529 138 V N 4.495 124.332 119.914 -0.128 0.000 2.409 138 V HA 0.173 4.293 4.120 0.000 0.000 0.270 138 V C 0.593 176.650 176.094 -0.061 0.000 1.019 138 V CA 0.086 62.336 62.300 -0.084 0.000 1.066 138 V CB -1.078 30.686 31.823 -0.099 0.000 1.021 138 V HN 0.704 nan 8.190 nan 0.000 0.476 139 N N 1.933 120.615 118.700 -0.031 0.000 3.343 139 N HA 0.397 5.137 4.740 0.000 0.000 0.330 139 N C -0.144 175.361 175.510 -0.008 0.000 1.560 139 N CA -0.466 52.573 53.050 -0.019 0.000 0.752 139 N CB 1.815 40.293 38.487 -0.014 0.000 1.863 139 N HN 0.656 nan 8.380 nan 0.000 0.636 140 S N 0.358 116.055 115.700 -0.005 0.000 2.569 140 S HA 0.124 4.594 4.470 0.000 0.000 0.274 140 S C -1.768 172.831 174.600 -0.002 0.000 1.353 140 S CA -0.498 57.702 58.200 -0.001 0.000 1.023 140 S CB 0.827 64.026 63.200 -0.001 0.000 0.876 140 S HN 0.276 nan 8.310 nan 0.000 0.540 141 P HA -0.150 nan 4.420 nan 0.000 0.216 141 P C 1.477 178.772 177.300 -0.008 0.000 1.154 141 P CA 1.666 64.766 63.100 0.000 0.000 0.865 141 P CB 0.030 31.732 31.700 0.003 0.000 0.789 142 E N 0.088 120.282 120.200 -0.011 0.000 2.072 142 E HA -0.205 4.145 4.350 0.000 0.000 0.190 142 E C 2.061 178.644 176.600 -0.029 0.000 0.982 142 E CA 1.330 57.719 56.400 -0.018 0.000 0.803 142 E CB -0.686 29.006 29.700 -0.014 0.000 0.755 142 E HN 0.223 nan 8.360 nan 0.000 0.453 143 E N -0.423 119.762 120.200 -0.026 0.000 2.110 143 E HA -0.186 4.164 4.350 0.000 0.000 0.193 143 E C 1.984 178.552 176.600 -0.054 0.000 0.988 143 E CA 1.449 57.827 56.400 -0.036 0.000 0.804 143 E CB -0.112 29.575 29.700 -0.022 0.000 0.745 143 E HN 0.349 nan 8.360 nan 0.000 0.458 144 M N -0.015 119.562 119.600 -0.038 0.000 2.200 144 M HA -0.050 4.430 4.480 0.000 0.000 0.265 144 M C 2.376 178.640 176.300 -0.060 0.000 1.066 144 M CA 1.273 56.551 55.300 -0.037 0.000 1.127 144 M CB -0.004 32.591 32.600 -0.008 0.000 1.379 144 M HN 0.238 nan 8.290 nan 0.000 0.420 145 A N 0.303 123.093 122.820 -0.050 0.000 1.929 145 A HA 0.060 4.381 4.320 0.000 0.000 0.216 145 A C 2.337 179.867 177.584 -0.089 0.000 1.176 145 A CA 1.642 53.647 52.037 -0.052 0.000 0.628 145 A CB -0.692 18.289 19.000 -0.031 0.000 0.816 145 A HN 0.458 nan 8.150 nan 0.000 0.444 146 A N 0.114 122.873 122.820 -0.101 0.000 1.872 146 A HA -0.128 4.192 4.320 0.000 0.000 0.214 146 A C 1.795 179.243 177.584 -0.226 0.000 1.187 146 A CA 1.703 53.665 52.037 -0.124 0.000 0.614 146 A CB -0.604 18.340 19.000 -0.093 0.000 0.826 146 A HN 0.407 nan 8.150 nan 0.000 0.442 147 D N 0.300 120.522 120.400 -0.296 0.000 2.133 147 D HA -0.164 4.476 4.640 0.000 0.000 0.192 147 D C 2.214 177.983 176.300 -0.886 0.000 1.001 147 D CA 1.820 55.440 54.000 -0.633 0.000 0.844 147 D CB -0.458 40.055 40.800 -0.478 0.000 0.944 147 D HN 0.417 nan 8.370 nan 0.000 0.447 148 A N 0.592 123.161 122.820 -0.419 0.000 1.933 148 A HA -0.206 4.114 4.320 0.000 0.000 0.218 148 A C 2.132 179.632 177.584 -0.140 0.000 1.175 148 A CA 1.777 53.694 52.037 -0.200 0.000 0.628 148 A CB -0.549 18.422 19.000 -0.047 0.000 0.814 148 A HN 0.267 nan 8.150 nan 0.000 0.444 149 E N -0.353 119.760 120.200 -0.145 0.000 2.106 149 E HA -0.234 4.116 4.350 0.000 0.000 0.192 149 E C 1.937 178.489 176.600 -0.081 0.000 0.984 149 E CA 1.274 57.626 56.400 -0.080 0.000 0.806 149 E CB -0.134 29.523 29.700 -0.070 0.000 0.750 149 E HN 0.651 nan 8.360 nan 0.000 0.458 150 N N -0.382 118.213 118.700 -0.175 0.000 2.216 150 N HA -0.152 4.588 4.740 0.000 0.000 0.183 150 N C 1.419 176.919 175.510 -0.018 0.000 1.017 150 N CA 1.363 54.335 53.050 -0.129 0.000 0.861 150 N CB -0.239 38.130 38.487 -0.196 0.000 0.986 150 N HN 0.323 nan 8.380 nan 0.000 0.428 151 Y N -0.537 119.687 120.300 -0.126 0.000 2.242 151 Y HA -0.118 4.433 4.550 0.000 0.000 0.291 151 Y C 2.024 177.968 175.900 0.072 0.000 1.137 151 Y CA 0.059 58.053 58.100 -0.176 0.000 1.181 151 Y CB -0.056 38.215 38.460 -0.314 0.000 0.989 151 Y HN 0.126 nan 8.280 nan 0.000 0.527 152 L N 1.019 122.360 121.223 0.195 0.000 2.056 152 L HA -0.188 4.152 4.340 0.000 0.000 0.207 152 L C 1.966 178.910 176.870 0.124 0.000 1.078 152 L CA 1.772 56.709 54.840 0.161 0.000 0.749 152 L CB -0.517 41.598 42.059 0.093 0.000 0.901 152 L HN -0.008 nan 8.230 nan 0.000 0.433 153 K N -0.892 119.561 120.400 0.088 0.000 2.097 153 K HA -0.171 4.149 4.320 0.000 0.000 0.206 153 K C 1.978 178.628 176.600 0.083 0.000 1.049 153 K CA 1.570 57.895 56.287 0.062 0.000 0.933 153 K CB -0.167 32.354 32.500 0.035 0.000 0.717 153 K HN 0.485 nan 8.250 nan 0.000 0.442 154 Q N -0.773 119.115 119.800 0.147 0.000 2.482 154 Q HA 0.013 4.353 4.340 0.000 0.000 0.209 154 Q C 0.521 176.603 176.000 0.137 0.000 0.961 154 Q CA 0.656 56.570 55.803 0.184 0.000 0.945 154 Q CB 0.635 29.534 28.738 0.268 0.000 1.012 154 Q HN 0.554 nan 8.270 nan 0.000 0.515 155 G N 0.213 109.068 108.800 0.091 0.000 2.143 155 G HA2 -0.195 3.765 3.960 0.000 0.000 0.175 155 G HA3 -0.195 3.765 3.960 0.000 0.000 0.175 155 G C -0.466 174.294 174.900 -0.235 0.000 1.004 155 G CA -0.719 44.317 45.100 -0.107 0.000 0.671 155 G HN 0.201 nan 8.290 nan 0.000 0.512 156 F N 1.324 121.313 119.950 0.065 0.000 2.308 156 F HA 0.503 5.030 4.527 0.000 0.000 0.370 156 F C 1.377 177.232 175.800 0.092 0.000 1.100 156 F CA -0.505 57.551 58.000 0.093 0.000 1.108 156 F CB 1.663 40.734 39.000 0.118 0.000 1.293 156 F HN 0.074 nan 8.300 nan 0.000 0.478 157 Q N 0.743 120.648 119.800 0.176 0.000 2.403 157 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 157 Q C -0.056 176.030 176.000 0.143 0.000 0.932 157 Q CA 0.494 56.376 55.803 0.132 0.000 0.945 157 Q CB 0.482 29.264 28.738 0.074 0.000 1.045 157 Q HN 0.493 nan 8.270 nan 0.000 0.511 158 T N 1.282 115.950 114.554 0.190 0.000 2.833 158 T HA 0.483 4.833 4.350 0.000 0.000 0.297 158 T C -0.693 174.125 174.700 0.197 0.000 1.015 158 T CA -0.413 61.785 62.100 0.163 0.000 0.963 158 T CB 0.733 69.685 68.868 0.140 0.000 0.955 158 T HN 0.038 nan 8.240 nan 0.000 0.449 159 L N 2.813 124.133 121.223 0.162 0.000 2.334 159 L HA 0.614 4.955 4.340 0.000 0.000 0.276 159 L C 0.169 177.112 176.870 0.121 0.000 1.014 159 L CA -1.077 53.867 54.840 0.174 0.000 0.815 159 L CB 1.981 44.153 42.059 0.190 0.000 1.268 159 L HN 0.392 nan 8.230 nan 0.000 0.428 160 K N 3.702 124.170 120.400 0.113 0.000 2.334 160 K HA 0.430 4.750 4.320 0.000 0.000 0.265 160 K C -1.005 175.641 176.600 0.076 0.000 1.039 160 K CA -0.634 55.694 56.287 0.069 0.000 0.920 160 K CB 0.821 33.343 32.500 0.038 0.000 1.160 160 K HN 0.410 nan 8.250 nan 0.000 0.451 161 I N 4.905 125.509 120.570 0.056 0.000 2.304 161 I HA 0.207 4.377 4.170 0.000 0.000 0.291 161 I C 0.180 176.299 176.117 0.005 0.000 1.018 161 I CA -0.706 60.623 61.300 0.048 0.000 1.260 161 I CB 0.973 39.006 38.000 0.055 0.000 1.390 161 I HN 0.414 nan 8.210 nan 0.000 0.475 162 K N 6.525 126.915 120.400 -0.018 0.000 2.310 162 K HA 0.384 4.704 4.320 0.000 0.000 0.290 162 K C 0.019 176.577 176.600 -0.071 0.000 1.077 162 K CA -0.138 56.102 56.287 -0.078 0.000 0.922 162 K CB 1.482 33.898 32.500 -0.140 0.000 1.057 162 K HN 0.560 nan 8.250 nan 0.000 0.479 163 V N -1.394 118.461 119.914 -0.098 0.000 3.240 163 V HA 0.854 4.975 4.120 0.000 0.000 0.306 163 V C 0.930 176.924 176.094 -0.168 0.000 1.227 163 V CA -0.105 62.162 62.300 -0.054 0.000 1.047 163 V CB 1.176 33.041 31.823 0.070 0.000 1.203 163 V HN 0.835 nan 8.190 nan 0.000 0.471 164 G N 0.010 108.763 108.800 -0.079 0.000 2.157 164 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 164 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 164 G C 0.748 175.616 174.900 -0.054 0.000 0.982 164 G CA 0.826 45.804 45.100 -0.202 0.000 0.650 164 G HN 1.162 nan 8.290 nan 0.000 0.527 165 K N 0.449 120.841 120.400 -0.013 0.000 2.137 165 K HA 0.136 4.456 4.320 0.000 0.000 0.202 165 K C 1.774 178.391 176.600 0.028 0.000 1.052 165 K CA 1.992 58.270 56.287 -0.014 0.000 0.961 165 K CB 0.059 32.539 32.500 -0.035 0.000 0.741 165 K HN 0.624 nan 8.250 nan 0.000 0.452 166 D N -0.737 119.700 120.400 0.061 0.000 3.361 166 D HA 0.011 4.651 4.640 0.000 0.000 0.202 166 D C -0.444 175.912 176.300 0.092 0.000 1.208 166 D CA -0.542 53.496 54.000 0.062 0.000 1.397 166 D CB -0.192 40.634 40.800 0.042 0.000 0.948 166 D HN 0.112 nan 8.370 nan 0.000 0.167 167 D N -0.203 120.246 120.400 0.083 0.000 2.340 167 D HA 0.143 4.784 4.640 0.000 0.000 0.240 167 D C 0.794 177.143 176.300 0.082 0.000 1.001 167 D CA -0.664 53.381 54.000 0.075 0.000 0.888 167 D CB 2.406 43.228 40.800 0.037 0.000 1.310 167 D HN 0.083 nan 8.370 nan 0.000 0.474 168 I N 1.353 121.942 120.570 0.032 0.000 2.286 168 I HA -0.215 3.955 4.170 0.000 0.000 0.248 168 I C 2.486 178.577 176.117 -0.044 0.000 1.115 168 I CA 1.176 62.447 61.300 -0.049 0.000 1.392 168 I CB -1.110 36.719 38.000 -0.284 0.000 1.065 168 I HN 0.667 nan 8.210 nan 0.000 0.418 169 A N 0.044 122.843 122.820 -0.036 0.000 1.933 169 A HA -0.208 4.112 4.320 0.000 0.000 0.218 169 A C 2.295 179.879 177.584 0.001 0.000 1.175 169 A CA 2.367 54.388 52.037 -0.027 0.000 0.628 169 A CB -1.010 17.976 19.000 -0.023 0.000 0.814 169 A HN 0.447 nan 8.150 nan 0.000 0.444 170 T N 0.189 114.755 114.554 0.020 0.000 2.821 170 T HA -0.119 4.231 4.350 0.000 0.000 0.267 170 T C 1.448 176.177 174.700 0.048 0.000 1.046 170 T CA 1.336 63.454 62.100 0.031 0.000 1.139 170 T CB -0.392 68.497 68.868 0.035 0.000 0.871 170 T HN 0.450 nan 8.240 nan 0.000 0.454 171 D N 1.256 121.705 120.400 0.081 0.000 2.104 171 D HA -0.046 4.594 4.640 0.000 0.000 0.194 171 D C 2.065 178.416 176.300 0.085 0.000 0.994 171 D CA 0.920 54.995 54.000 0.124 0.000 0.830 171 D CB -0.348 40.611 40.800 0.264 0.000 0.959 171 D HN 0.377 nan 8.370 nan 0.000 0.452 172 I N 1.188 121.783 120.570 0.041 0.000 2.286 172 I HA -0.233 3.937 4.170 0.000 0.000 0.248 172 I C 2.512 178.642 176.117 0.021 0.000 1.115 172 I CA 0.958 62.270 61.300 0.020 0.000 1.392 172 I CB -0.229 37.761 38.000 -0.016 0.000 1.065 172 I HN -0.090 nan 8.210 nan 0.000 0.418 173 A N 0.940 123.771 122.820 0.017 0.000 1.933 173 A HA -0.214 4.106 4.320 0.000 0.000 0.218 173 A C 2.377 179.973 177.584 0.019 0.000 1.175 173 A CA 1.570 53.615 52.037 0.014 0.000 0.628 173 A CB -0.519 18.488 19.000 0.011 0.000 0.814 173 A HN 0.316 nan 8.150 nan 0.000 0.444 174 R N -0.490 120.028 120.500 0.029 0.000 2.070 174 R HA -0.084 4.256 4.340 0.000 0.000 0.233 174 R C 1.945 178.264 176.300 0.031 0.000 1.137 174 R CA 1.566 57.683 56.100 0.029 0.000 0.945 174 R CB -0.457 29.866 30.300 0.038 0.000 0.845 174 R HN 0.442 nan 8.270 nan 0.000 0.430 175 I N 1.426 122.021 120.570 0.042 0.000 2.208 175 I HA -0.284 3.886 4.170 0.000 0.000 0.245 175 I C 2.351 178.486 176.117 0.030 0.000 1.097 175 I CA 1.527 62.853 61.300 0.043 0.000 1.363 175 I CB -1.330 36.703 38.000 0.054 0.000 1.051 175 I HN 0.272 nan 8.210 nan 0.000 0.413 176 Q N 0.223 120.036 119.800 0.023 0.000 2.050 176 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 176 Q C 2.224 178.230 176.000 0.011 0.000 0.980 176 Q CA 1.664 57.476 55.803 0.015 0.000 0.840 176 Q CB -0.172 28.572 28.738 0.010 0.000 0.898 176 Q HN 0.468 nan 8.270 nan 0.000 0.424 177 E N 0.777 120.983 120.200 0.010 0.000 2.077 177 E HA -0.115 4.235 4.350 0.000 0.000 0.193 177 E C 1.865 178.467 176.600 0.004 0.000 0.989 177 E CA 0.801 57.203 56.400 0.004 0.000 0.800 177 E CB -0.201 29.500 29.700 0.001 0.000 0.746 177 E HN 0.305 nan 8.360 nan 0.000 0.452 178 I N 0.104 120.679 120.570 0.009 0.000 2.226 178 I HA -0.279 3.891 4.170 0.000 0.000 0.245 178 I C 2.557 178.683 176.117 0.015 0.000 1.100 178 I CA 0.966 62.272 61.300 0.010 0.000 1.374 178 I CB -0.206 37.808 38.000 0.023 0.000 1.057 178 I HN 0.068 nan 8.210 nan 0.000 0.413 179 R N 0.763 121.274 120.500 0.018 0.000 2.066 179 R HA -0.181 4.159 4.340 0.000 0.000 0.232 179 R C 2.286 178.594 176.300 0.013 0.000 1.131 179 R CA 1.301 57.413 56.100 0.019 0.000 0.955 179 R CB -0.454 29.858 30.300 0.020 0.000 0.851 179 R HN 0.253 nan 8.270 nan 0.000 0.432 180 K N 0.332 120.737 120.400 0.009 0.000 2.152 180 K HA -0.185 4.135 4.320 0.000 0.000 0.206 180 K C 2.088 178.690 176.600 0.003 0.000 1.048 180 K CA 1.393 57.683 56.287 0.005 0.000 0.933 180 K CB 0.034 32.536 32.500 0.003 0.000 0.721 180 K HN -0.138 nan 8.250 nan 0.000 0.447 181 R N -0.844 119.657 120.500 0.001 0.000 2.128 181 R HA 0.096 4.436 4.340 0.000 0.000 0.211 181 R C 1.680 177.979 176.300 -0.001 0.000 1.067 181 R CA 0.789 56.887 56.100 -0.004 0.000 1.010 181 R CB 0.060 30.353 30.300 -0.012 0.000 0.922 181 R HN 0.093 nan 8.270 nan 0.000 0.457 182 V N -0.292 119.626 119.914 0.006 0.000 3.644 182 V HA 0.388 4.509 4.120 0.000 0.000 0.267 182 V C 0.194 176.300 176.094 0.019 0.000 1.277 182 V CA 0.899 63.208 62.300 0.014 0.000 1.096 182 V CB 0.034 31.871 31.823 0.023 0.000 0.828 182 V HN 0.615 nan 8.190 nan 0.000 0.446 183 G N 0.443 109.253 108.800 0.017 0.000 2.758 183 G HA2 -0.204 3.757 3.960 0.000 0.000 0.686 183 G HA3 -0.204 3.757 3.960 0.000 0.000 0.686 183 G C 0.432 175.345 174.900 0.022 0.000 1.389 183 G CA 0.144 45.254 45.100 0.017 0.000 0.845 183 G HN 1.140 nan 8.290 nan 0.000 0.572 184 S N -0.554 115.158 115.700 0.019 0.000 2.650 184 S HA 0.437 4.907 4.470 0.000 0.000 0.219 184 S C 2.184 176.798 174.600 0.024 0.000 0.960 184 S CA 1.079 59.292 58.200 0.021 0.000 0.925 184 S CB 0.403 63.614 63.200 0.017 0.000 0.775 184 S HN 2.105 nan 8.310 nan 0.000 0.525 185 A N 1.696 124.531 122.820 0.026 0.000 1.975 185 A HA 0.358 4.678 4.320 0.000 0.000 0.215 185 A C 1.276 178.881 177.584 0.035 0.000 1.170 185 A CA 0.688 52.741 52.037 0.027 0.000 0.656 185 A CB -0.858 18.157 19.000 0.025 0.000 0.821 185 A HN 0.973 nan 8.150 nan 0.000 0.449 186 V N -1.388 118.551 119.914 0.043 0.000 2.924 186 V HA 0.309 4.429 4.120 0.000 0.000 0.305 186 V C -0.065 176.062 176.094 0.055 0.000 1.073 186 V CA -0.857 61.477 62.300 0.057 0.000 1.098 186 V CB 0.543 32.409 31.823 0.072 0.000 1.000 186 V HN 0.302 nan 8.190 nan 0.000 0.484 187 K N 3.805 124.243 120.400 0.063 0.000 2.234 187 K HA 0.516 4.836 4.320 0.000 0.000 0.282 187 K C -0.868 175.771 176.600 0.065 0.000 1.039 187 K CA -0.364 55.957 56.287 0.057 0.000 0.928 187 K CB 1.027 33.560 32.500 0.055 0.000 1.039 187 K HN 0.692 nan 8.250 nan 0.000 0.470 188 L N 4.545 125.801 121.223 0.055 0.000 2.295 188 L HA 0.378 4.718 4.340 0.000 0.000 0.281 188 L C 0.050 176.949 176.870 0.049 0.000 1.018 188 L CA -0.604 54.271 54.840 0.059 0.000 0.841 188 L CB 1.263 43.356 42.059 0.057 0.000 1.218 188 L HN 0.430 nan 8.230 nan 0.000 0.424 189 R N 3.285 123.814 120.500 0.047 0.000 2.298 189 R HA 0.555 4.896 4.340 0.000 0.000 0.310 189 R C -0.776 175.542 176.300 0.030 0.000 1.068 189 R CA -0.279 55.839 56.100 0.030 0.000 0.957 189 R CB 0.824 31.135 30.300 0.019 0.000 1.003 189 R HN 0.513 nan 8.270 nan 0.000 0.454 190 L N 2.179 123.416 121.223 0.024 0.000 2.344 190 L HA 0.426 4.766 4.340 0.000 0.000 0.272 190 L C -0.391 176.453 176.870 -0.042 0.000 1.035 190 L CA -0.704 54.143 54.840 0.011 0.000 0.807 190 L CB 1.618 43.709 42.059 0.053 0.000 1.237 190 L HN 0.540 nan 8.230 nan 0.000 0.442 191 D N 0.785 121.131 120.400 -0.089 0.000 2.479 191 D HA 0.393 5.033 4.640 0.000 0.000 0.246 191 D C 0.067 176.217 176.300 -0.250 0.000 1.336 191 D CA -0.385 53.530 54.000 -0.141 0.000 0.967 191 D CB 2.161 42.908 40.800 -0.088 0.000 1.275 191 D HN 0.554 nan 8.370 nan 0.000 0.577 192 A N 3.565 126.140 122.820 -0.409 0.000 2.178 192 A HA 0.074 4.395 4.320 0.000 0.000 0.211 192 A C 0.920 178.245 177.584 -0.432 0.000 1.157 192 A CA -0.018 51.626 52.037 -0.655 0.000 0.780 192 A CB -0.265 17.947 19.000 -1.313 0.000 0.828 192 A HN 0.699 nan 8.150 nan 0.000 0.476 193 N N 0.170 118.705 118.700 -0.275 0.000 2.699 193 N HA -0.240 4.501 4.740 0.000 0.000 0.256 193 N C -0.233 175.165 175.510 -0.186 0.000 0.993 193 N CA 1.348 54.286 53.050 -0.187 0.000 0.759 193 N CB -1.272 37.125 38.487 -0.150 0.000 0.906 193 N HN 0.778 nan 8.380 nan 0.000 0.541 194 Q N -4.339 115.345 119.800 -0.194 0.000 2.429 194 Q HA -0.208 4.133 4.340 0.000 0.000 0.232 194 Q C 1.211 177.149 176.000 -0.102 0.000 0.724 194 Q CA 1.129 56.854 55.803 -0.130 0.000 1.287 194 Q CB -1.753 26.896 28.738 -0.149 0.000 1.429 194 Q HN 0.625 nan 8.270 nan 0.000 0.721 195 G N -1.083 107.583 108.800 -0.223 0.000 2.623 195 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 195 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 195 G C -0.026 174.920 174.900 0.077 0.000 1.138 195 G CA 0.107 45.120 45.100 -0.145 0.000 0.794 195 G HN 0.170 nan 8.290 nan 0.000 0.535 196 W N 0.660 121.973 121.300 0.023 0.000 2.570 196 W HA 0.652 5.313 4.660 0.000 0.000 0.337 196 W C 0.299 176.837 176.519 0.032 0.000 1.067 196 W CA -2.071 55.288 57.345 0.022 0.000 1.229 196 W CB 0.625 30.094 29.460 0.015 0.000 1.355 196 W HN -0.164 nan 8.180 nan 0.000 0.555 197 R N 1.901 122.554 120.500 0.255 0.000 2.679 197 R HA 0.092 4.432 4.340 0.000 0.000 0.269 197 R C -1.296 175.089 176.300 0.141 0.000 1.076 197 R CA -1.066 55.124 56.100 0.150 0.000 1.160 197 R CB 0.107 30.460 30.300 0.088 0.000 1.054 197 R HN 0.080 nan 8.270 nan 0.000 0.507 198 P HA -0.208 nan 4.420 nan 0.000 0.213 198 P C 0.413 177.743 177.300 0.050 0.000 1.170 198 P CA 1.603 64.752 63.100 0.083 0.000 0.902 198 P CB 0.208 31.943 31.700 0.058 0.000 0.789 199 K N -0.353 120.062 120.400 0.026 0.000 2.057 199 K HA -0.184 4.136 4.320 0.000 0.000 0.206 199 K C 2.264 178.844 176.600 -0.033 0.000 1.050 199 K CA 1.416 57.703 56.287 -0.002 0.000 0.935 199 K CB -0.419 32.078 32.500 -0.005 0.000 0.715 199 K HN 0.251 nan 8.250 nan 0.000 0.439 200 E N 1.057 121.234 120.200 -0.039 0.000 2.118 200 E HA -0.240 4.110 4.350 0.000 0.000 0.195 200 E C 1.863 178.326 176.600 -0.228 0.000 0.992 200 E CA 1.266 57.598 56.400 -0.114 0.000 0.804 200 E CB -0.071 29.577 29.700 -0.086 0.000 0.741 200 E HN 0.304 nan 8.360 nan 0.000 0.458 201 A N 0.778 123.526 122.820 -0.120 0.000 1.898 201 A HA -0.086 4.234 4.320 0.000 0.000 0.216 201 A C 2.453 179.963 177.584 -0.124 0.000 1.181 201 A CA 1.326 53.285 52.037 -0.131 0.000 0.620 201 A CB -0.685 18.487 19.000 0.286 0.000 0.819 201 A HN 0.219 nan 8.150 nan 0.000 0.442 202 V N -0.221 119.665 119.914 -0.046 0.000 2.255 202 V HA -0.268 3.853 4.120 0.000 0.000 0.247 202 V C 2.762 178.811 176.094 -0.075 0.000 1.051 202 V CA 2.620 64.899 62.300 -0.035 0.000 1.018 202 V CB -1.285 30.528 31.823 -0.016 0.000 0.641 202 V HN 0.596 nan 8.190 nan 0.000 0.445 203 T N 0.038 114.532 114.554 -0.099 0.000 2.788 203 T HA -0.138 4.212 4.350 0.000 0.000 0.268 203 T C 1.940 176.553 174.700 -0.145 0.000 1.044 203 T CA 1.553 63.590 62.100 -0.105 0.000 1.139 203 T CB -0.350 68.457 68.868 -0.100 0.000 0.867 203 T HN 0.580 nan 8.240 nan 0.000 0.454 204 A N 0.626 123.300 122.820 -0.242 0.000 1.929 204 A HA 0.120 4.440 4.320 0.000 0.000 0.216 204 A C 2.204 179.657 177.584 -0.219 0.000 1.176 204 A CA 0.823 52.672 52.037 -0.314 0.000 0.628 204 A CB -0.511 18.112 19.000 -0.629 0.000 0.816 204 A HN 0.505 nan 8.150 nan 0.000 0.444 205 I N -1.238 119.233 120.570 -0.164 0.000 2.286 205 I HA -0.159 4.011 4.170 0.000 0.000 0.245 205 I C 2.679 178.777 176.117 -0.031 0.000 1.104 205 I CA 0.954 62.225 61.300 -0.049 0.000 1.397 205 I CB -0.239 37.774 38.000 0.020 0.000 1.072 205 I HN 0.228 nan 8.210 nan 0.000 0.417 206 R N 0.817 121.293 120.500 -0.041 0.000 2.120 206 R HA -0.160 4.180 4.340 0.000 0.000 0.234 206 R C 2.240 178.520 176.300 -0.033 0.000 1.123 206 R CA 1.266 57.349 56.100 -0.029 0.000 0.975 206 R CB -0.047 30.235 30.300 -0.029 0.000 0.866 206 R HN 0.300 nan 8.270 nan 0.000 0.446 207 K N -0.118 120.251 120.400 -0.052 0.000 2.057 207 K HA -0.106 4.214 4.320 0.000 0.000 0.207 207 K C 2.075 178.657 176.600 -0.031 0.000 1.049 207 K CA 1.505 57.764 56.287 -0.047 0.000 0.931 207 K CB -0.003 32.457 32.500 -0.067 0.000 0.714 207 K HN 0.165 nan 8.250 nan 0.000 0.440 208 M N 0.339 119.922 119.600 -0.028 0.000 2.132 208 M HA -0.164 4.316 4.480 0.000 0.000 0.263 208 M C 1.850 178.152 176.300 0.003 0.000 1.065 208 M CA 1.583 56.881 55.300 -0.005 0.000 1.122 208 M CB -0.215 32.392 32.600 0.013 0.000 1.365 208 M HN 0.132 nan 8.290 nan 0.000 0.411 209 E N 0.640 120.841 120.200 0.002 0.000 2.038 209 E HA -0.212 4.138 4.350 0.000 0.000 0.195 209 E C 1.616 178.217 176.600 0.001 0.000 1.000 209 E CA 1.434 57.837 56.400 0.004 0.000 0.803 209 E CB -0.166 29.536 29.700 0.003 0.000 0.750 209 E HN 0.432 nan 8.360 nan 0.000 0.448 210 D N 0.396 120.792 120.400 -0.005 0.000 2.123 210 D HA -0.146 4.494 4.640 0.000 0.000 0.196 210 D C 1.529 177.827 176.300 -0.004 0.000 0.992 210 D CA 1.385 55.381 54.000 -0.006 0.000 0.833 210 D CB -0.221 40.572 40.800 -0.012 0.000 0.954 210 D HN 0.182 nan 8.370 nan 0.000 0.455 211 A N -0.433 122.385 122.820 -0.004 0.000 2.259 211 A HA 0.416 4.736 4.320 0.000 0.000 0.208 211 A C 1.659 179.245 177.584 0.003 0.000 1.201 211 A CA 0.888 52.923 52.037 -0.002 0.000 0.824 211 A CB -0.475 18.524 19.000 -0.003 0.000 0.838 211 A HN 0.246 nan 8.150 nan 0.000 0.485 212 G N -0.617 108.186 108.800 0.005 0.000 2.198 212 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 212 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 212 G C 0.589 175.496 174.900 0.013 0.000 1.025 212 G CA 0.468 45.573 45.100 0.008 0.000 0.769 212 G HN 0.534 nan 8.290 nan 0.000 0.507 213 L N 0.146 121.379 121.223 0.015 0.000 2.610 213 L HA 0.276 4.616 4.340 0.000 0.000 0.232 213 L C 2.059 178.945 176.870 0.026 0.000 1.149 213 L CA 0.520 55.373 54.840 0.021 0.000 0.872 213 L CB -0.487 41.587 42.059 0.025 0.000 0.992 213 L HN 0.968 nan 8.230 nan 0.000 0.447 214 G N 1.842 110.656 108.800 0.024 0.000 2.359 214 G HA2 -0.251 3.709 3.960 0.000 0.000 0.298 214 G HA3 -0.251 3.709 3.960 0.000 0.000 0.298 214 G C 0.064 174.982 174.900 0.031 0.000 1.030 214 G CA -0.243 44.872 45.100 0.025 0.000 1.149 214 G HN 0.179 nan 8.290 nan 0.000 0.512 215 I N 0.519 121.109 120.570 0.034 0.000 2.416 215 I HA 0.143 4.313 4.170 0.000 0.000 0.288 215 I C 1.390 177.527 176.117 0.033 0.000 1.051 215 I CA -0.110 61.214 61.300 0.041 0.000 1.375 215 I CB 1.244 39.276 38.000 0.053 0.000 1.407 215 I HN 0.550 nan 8.210 nan 0.000 0.516 216 E N 6.276 126.494 120.200 0.030 0.000 2.047 216 E HA -0.093 4.257 4.350 0.000 0.000 0.191 216 E C -0.287 176.322 176.600 0.014 0.000 0.987 216 E CA 1.114 57.526 56.400 0.020 0.000 0.799 216 E CB 0.442 30.152 29.700 0.017 0.000 0.752 216 E HN 0.606 nan 8.360 nan 0.000 0.449 217 L N -3.889 117.345 121.223 0.018 0.000 2.838 217 L HA 0.503 4.843 4.340 0.000 0.000 0.266 217 L C -1.372 175.513 176.870 0.026 0.000 1.040 217 L CA -1.158 53.690 54.840 0.014 0.000 0.906 217 L CB 1.840 43.895 42.059 -0.008 0.000 1.501 217 L HN -0.337 nan 8.230 nan 0.000 0.407 218 V N 0.183 120.115 119.914 0.030 0.000 2.483 218 V HA 0.497 4.617 4.120 0.000 0.000 0.297 218 V C -0.366 175.724 176.094 -0.007 0.000 1.027 218 V CA -0.363 61.957 62.300 0.032 0.000 0.855 218 V CB 1.464 33.352 31.823 0.109 0.000 0.995 218 V HN 0.798 nan 8.190 nan 0.000 0.424 219 E N 2.394 122.564 120.200 -0.049 0.000 2.283 219 E HA 0.273 4.624 4.350 0.000 0.000 0.278 219 E C -0.066 176.479 176.600 -0.091 0.000 1.027 219 E CA -0.554 55.807 56.400 -0.065 0.000 0.843 219 E CB 0.819 30.474 29.700 -0.075 0.000 1.062 219 E HN 0.651 nan 8.360 nan 0.000 0.401 220 Q N 3.136 122.899 119.800 -0.062 0.000 2.377 220 Q HA -0.183 4.157 4.340 0.000 0.000 0.368 220 Q C -1.901 174.034 176.000 -0.110 0.000 1.284 220 Q CA 0.176 55.942 55.803 -0.061 0.000 1.172 220 Q CB -0.137 28.564 28.738 -0.062 0.000 1.331 220 Q HN 0.358 nan 8.270 nan 0.000 0.311 221 P HA -0.096 nan 4.420 nan 0.000 0.220 221 P C 0.402 177.697 177.300 -0.009 0.000 1.148 221 P CA 1.523 64.577 63.100 -0.076 0.000 0.803 221 P CB 0.063 31.879 31.700 0.194 0.000 0.782 222 V N -4.208 115.730 119.914 0.040 0.000 3.158 222 V HA 0.508 4.628 4.120 0.000 0.000 0.315 222 V C 0.052 176.198 176.094 0.086 0.000 1.148 222 V CA -1.595 60.762 62.300 0.095 0.000 1.042 222 V CB 0.928 32.827 31.823 0.125 0.000 1.101 222 V HN -0.057 nan 8.190 nan 0.000 0.448 223 H N 1.269 120.355 119.070 0.026 0.000 2.972 223 H HA 0.168 4.724 4.556 0.000 0.000 0.343 223 H C 1.622 176.963 175.328 0.023 0.000 1.054 223 H CA 0.877 56.936 56.048 0.019 0.000 1.412 223 H CB 1.149 30.924 29.762 0.023 0.000 1.385 223 H HN 0.865 nan 8.280 nan 0.000 0.600 224 K N 2.779 123.166 120.400 -0.022 0.000 2.074 224 K HA -0.214 4.106 4.320 0.000 0.000 0.209 224 K C 0.665 177.369 176.600 0.173 0.000 1.048 224 K CA 2.034 58.361 56.287 0.066 0.000 0.926 224 K CB 0.064 32.558 32.500 -0.009 0.000 0.713 224 K HN 0.569 nan 8.250 nan 0.000 0.444 225 D N 1.061 121.667 120.400 0.344 0.000 2.323 225 D HA -0.062 4.578 4.640 0.000 0.000 0.209 225 D C -0.015 176.347 176.300 0.102 0.000 0.973 225 D CA 0.807 54.916 54.000 0.183 0.000 0.874 225 D CB -0.128 40.758 40.800 0.144 0.000 0.930 225 D HN 0.275 nan 8.370 nan 0.000 0.521 226 D N 0.637 121.108 120.400 0.118 0.000 2.639 226 D HA 0.027 4.668 4.640 0.000 0.000 0.233 226 D C 1.171 177.510 176.300 0.064 0.000 1.161 226 D CA -0.294 53.743 54.000 0.062 0.000 1.003 226 D CB 0.030 40.863 40.800 0.055 0.000 1.034 226 D HN -0.175 nan 8.370 nan 0.000 0.514 227 L N 1.897 123.152 121.223 0.054 0.000 2.083 227 L HA -0.012 4.329 4.340 0.000 0.000 0.209 227 L C 2.292 179.184 176.870 0.037 0.000 1.083 227 L CA 1.503 56.371 54.840 0.046 0.000 0.752 227 L CB -0.751 41.334 42.059 0.042 0.000 0.899 227 L HN 0.418 nan 8.230 nan 0.000 0.433 228 A N -0.934 121.905 122.820 0.031 0.000 1.930 228 A HA -0.018 4.302 4.320 0.000 0.000 0.217 228 A C 2.394 179.996 177.584 0.029 0.000 1.175 228 A CA 1.381 53.433 52.037 0.025 0.000 0.627 228 A CB -1.145 17.867 19.000 0.019 0.000 0.815 228 A HN 0.425 nan 8.150 nan 0.000 0.443 229 G N -0.194 108.628 108.800 0.036 0.000 2.408 229 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 229 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 229 G C 1.479 176.411 174.900 0.054 0.000 1.150 229 G CA 1.104 46.231 45.100 0.045 0.000 0.776 229 G HN 0.479 nan 8.290 nan 0.000 0.542 230 L N 0.588 121.844 121.223 0.055 0.000 2.083 230 L HA 0.106 4.446 4.340 0.000 0.000 0.209 230 L C 2.619 179.514 176.870 0.042 0.000 1.083 230 L CA 2.243 57.115 54.840 0.054 0.000 0.752 230 L CB -0.344 41.745 42.059 0.050 0.000 0.899 230 L HN 0.225 nan 8.230 nan 0.000 0.433 231 K N -0.492 119.928 120.400 0.033 0.000 2.057 231 K HA -0.261 4.059 4.320 0.000 0.000 0.206 231 K C 2.274 178.889 176.600 0.024 0.000 1.050 231 K CA 1.594 57.895 56.287 0.023 0.000 0.935 231 K CB -0.048 32.462 32.500 0.017 0.000 0.715 231 K HN 0.173 nan 8.250 nan 0.000 0.439 232 K N 0.313 120.730 120.400 0.028 0.000 2.063 232 K HA -0.116 4.205 4.320 0.000 0.000 0.208 232 K C 1.754 178.372 176.600 0.030 0.000 1.048 232 K CA 1.523 57.825 56.287 0.026 0.000 0.928 232 K CB -0.097 32.419 32.500 0.027 0.000 0.713 232 K HN -0.001 nan 8.250 nan 0.000 0.442 233 V N 0.316 120.256 119.914 0.044 0.000 2.307 233 V HA -0.239 3.881 4.120 0.000 0.000 0.245 233 V C 2.111 178.231 176.094 0.043 0.000 1.045 233 V CA 2.291 64.623 62.300 0.053 0.000 1.024 233 V CB -0.778 31.097 31.823 0.087 0.000 0.651 233 V HN 0.448 nan 8.190 nan 0.000 0.449 234 T N -0.062 114.514 114.554 0.037 0.000 2.685 234 T HA -0.239 4.111 4.350 0.000 0.000 0.268 234 T C 1.597 176.308 174.700 0.017 0.000 1.034 234 T CA 1.991 64.106 62.100 0.025 0.000 1.149 234 T CB -0.383 68.496 68.868 0.018 0.000 0.860 234 T HN 0.475 nan 8.240 nan 0.000 0.449 235 D N 0.405 120.814 120.400 0.016 0.000 2.277 235 D HA 0.172 4.813 4.640 0.000 0.000 0.208 235 D C 2.052 178.358 176.300 0.010 0.000 0.962 235 D CA 0.679 54.685 54.000 0.010 0.000 0.865 235 D CB -0.126 40.679 40.800 0.008 0.000 0.939 235 D HN 0.435 nan 8.370 nan 0.000 0.510 236 A N 0.253 123.081 122.820 0.013 0.000 2.044 236 A HA 0.094 4.414 4.320 0.000 0.000 0.213 236 A C 1.413 179.002 177.584 0.008 0.000 1.169 236 A CA 0.771 52.813 52.037 0.009 0.000 0.724 236 A CB -0.212 18.793 19.000 0.009 0.000 0.840 236 A HN 0.295 nan 8.150 nan 0.000 0.463 237 T N -3.704 110.858 114.554 0.013 0.000 2.923 237 T HA 0.464 4.815 4.350 0.000 0.000 0.281 237 T C -0.073 174.634 174.700 0.012 0.000 0.995 237 T CA -0.158 61.950 62.100 0.013 0.000 0.985 237 T CB 1.204 70.086 68.868 0.024 0.000 1.114 237 T HN -0.021 nan 8.240 nan 0.000 0.548 238 D N 0.176 120.582 120.400 0.011 0.000 2.354 238 D HA 0.161 4.801 4.640 0.000 0.000 0.209 238 D C 0.268 176.575 176.300 0.013 0.000 1.015 238 D CA 0.475 54.481 54.000 0.009 0.000 0.867 238 D CB 0.050 40.855 40.800 0.007 0.000 0.933 238 D HN 0.556 nan 8.370 nan 0.000 0.520 239 T N 2.583 117.149 114.554 0.020 0.000 2.817 239 T HA 0.305 4.655 4.350 0.000 0.000 0.293 239 T C -2.487 172.227 174.700 0.023 0.000 0.964 239 T CA -1.445 60.669 62.100 0.025 0.000 1.085 239 T CB 1.688 70.579 68.868 0.038 0.000 0.921 239 T HN -0.134 nan 8.240 nan 0.000 0.502 240 P HA 0.094 nan 4.420 nan 0.000 0.262 240 P C -0.628 176.679 177.300 0.013 0.000 1.182 240 P CA -0.092 63.012 63.100 0.007 0.000 0.761 240 P CB 0.242 31.939 31.700 -0.004 0.000 0.795 241 I N 4.259 124.836 120.570 0.012 0.000 2.377 241 I HA 0.396 4.566 4.170 0.000 0.000 0.293 241 I C 0.310 176.426 176.117 -0.002 0.000 0.987 241 I CA -0.578 60.731 61.300 0.015 0.000 1.185 241 I CB 1.127 39.144 38.000 0.028 0.000 1.341 241 I HN 0.372 nan 8.210 nan 0.000 0.455 242 M N 5.473 125.066 119.600 -0.011 0.000 2.227 242 M HA 0.627 5.107 4.480 0.000 0.000 0.335 242 M C -0.411 175.876 176.300 -0.022 0.000 1.053 242 M CA -0.563 54.722 55.300 -0.025 0.000 0.973 242 M CB 1.595 34.170 32.600 -0.042 0.000 1.623 242 M HN 0.699 nan 8.290 nan 0.000 0.434 243 A N 3.460 126.271 122.820 -0.015 0.000 2.409 243 A HA 0.291 4.611 4.320 0.000 0.000 0.262 243 A C -0.207 177.366 177.584 -0.018 0.000 1.113 243 A CA -0.209 51.824 52.037 -0.005 0.000 0.790 243 A CB 0.357 19.362 19.000 0.010 0.000 1.046 243 A HN 0.967 nan 8.150 nan 0.000 0.496 244 D N 0.843 121.232 120.400 -0.019 0.000 3.106 244 D HA 0.015 4.655 4.640 0.000 0.000 0.216 244 D C 1.274 177.563 176.300 -0.019 0.000 1.540 244 D CA 0.524 54.499 54.000 -0.041 0.000 1.389 244 D CB -0.237 40.527 40.800 -0.061 0.000 1.080 244 D HN 0.474 nan 8.370 nan 0.000 0.270 245 E N 0.168 120.377 120.200 0.014 0.000 2.338 245 E HA 0.039 4.390 4.350 0.000 0.000 0.197 245 E C 1.880 178.618 176.600 0.230 0.000 1.007 245 E CA 0.523 57.004 56.400 0.134 0.000 0.849 245 E CB 0.037 29.788 29.700 0.085 0.000 0.774 245 E HN 0.048 nan 8.360 nan 0.000 0.506 246 S N -0.256 115.521 115.700 0.128 0.000 2.447 246 S HA -0.018 4.452 4.470 0.000 0.000 0.233 246 S C 0.515 175.216 174.600 0.168 0.000 1.006 246 S CA 0.474 58.750 58.200 0.127 0.000 0.957 246 S CB 0.344 63.590 63.200 0.077 0.000 0.773 246 S HN -0.021 nan 8.310 nan 0.000 0.507 247 V N 2.107 122.129 119.914 0.180 0.000 2.357 247 V HA 0.361 4.481 4.120 0.000 0.000 0.281 247 V C -0.363 175.842 176.094 0.185 0.000 1.015 247 V CA -0.420 61.980 62.300 0.168 0.000 0.827 247 V CB 0.998 32.868 31.823 0.078 0.000 1.018 247 V HN 0.213 nan 8.190 nan 0.000 0.432 248 F N 1.694 121.646 119.950 0.003 0.000 2.315 248 F HA 0.139 4.666 4.527 0.000 0.000 0.284 248 F C 1.726 177.523 175.800 -0.005 0.000 1.049 248 F CA 0.991 58.988 58.000 -0.005 0.000 1.323 248 F CB 0.053 39.047 39.000 -0.010 0.000 1.113 248 F HN 0.524 nan 8.300 nan 0.000 0.544 249 T N -2.773 111.910 114.554 0.214 0.000 2.950 249 T HA 0.348 4.698 4.350 0.000 0.000 0.288 249 T C -2.042 172.716 174.700 0.097 0.000 1.035 249 T CA -2.162 60.009 62.100 0.118 0.000 1.028 249 T CB 1.891 70.814 68.868 0.091 0.000 1.109 249 T HN -0.283 nan 8.240 nan 0.000 0.514 250 P HA -0.146 nan 4.420 nan 0.000 0.216 250 P C 1.581 178.957 177.300 0.127 0.000 1.154 250 P CA 1.148 64.305 63.100 0.095 0.000 0.865 250 P CB 0.048 31.795 31.700 0.078 0.000 0.789 251 R N 0.014 120.572 120.500 0.097 0.000 2.075 251 R HA -0.134 4.206 4.340 0.000 0.000 0.232 251 R C 2.283 178.667 176.300 0.140 0.000 1.126 251 R CA 1.535 57.694 56.100 0.099 0.000 0.963 251 R CB -0.632 29.693 30.300 0.043 0.000 0.858 251 R HN 0.170 nan 8.270 nan 0.000 0.435 252 Q N -0.463 119.407 119.800 0.116 0.000 2.224 252 Q HA -0.078 4.263 4.340 0.000 0.000 0.203 252 Q C 2.034 178.108 176.000 0.124 0.000 0.970 252 Q CA 1.326 57.198 55.803 0.116 0.000 0.865 252 Q CB 0.039 28.846 28.738 0.116 0.000 0.922 252 Q HN 0.497 nan 8.270 nan 0.000 0.445 253 A N 0.354 123.252 122.820 0.129 0.000 1.872 253 A HA -0.168 4.152 4.320 0.000 0.000 0.214 253 A C 1.792 179.441 177.584 0.108 0.000 1.187 253 A CA 0.774 52.872 52.037 0.101 0.000 0.614 253 A CB -0.799 18.256 19.000 0.092 0.000 0.826 253 A HN 0.427 nan 8.150 nan 0.000 0.442 254 F N 0.784 120.752 119.950 0.030 0.000 2.115 254 F HA -0.266 4.262 4.527 0.000 0.000 0.300 254 F C 2.267 178.081 175.800 0.023 0.000 1.092 254 F CA 2.366 60.381 58.000 0.025 0.000 1.245 254 F CB -0.014 39.002 39.000 0.025 0.000 0.995 254 F HN 0.312 nan 8.300 nan 0.000 0.481 255 E N -0.155 120.172 120.200 0.213 0.000 2.072 255 E HA -0.119 4.231 4.350 0.000 0.000 0.190 255 E C 2.164 178.782 176.600 0.029 0.000 0.982 255 E CA 1.317 57.797 56.400 0.133 0.000 0.803 255 E CB -0.472 29.308 29.700 0.132 0.000 0.755 255 E HN 0.251 nan 8.360 nan 0.000 0.453 256 V N 0.564 120.492 119.914 0.025 0.000 2.515 256 V HA -0.206 3.914 4.120 0.000 0.000 0.250 256 V C 2.252 178.319 176.094 -0.046 0.000 1.058 256 V CA 1.367 63.667 62.300 0.001 0.000 1.064 256 V CB -0.383 31.450 31.823 0.018 0.000 0.675 256 V HN 0.260 nan 8.190 nan 0.000 0.461 257 L N -0.550 120.614 121.223 -0.099 0.000 2.095 257 L HA -0.126 4.214 4.340 0.000 0.000 0.204 257 L C 2.615 179.369 176.870 -0.193 0.000 1.080 257 L CA 1.431 56.180 54.840 -0.151 0.000 0.759 257 L CB -0.656 41.285 42.059 -0.197 0.000 0.914 257 L HN 0.329 nan 8.230 nan 0.000 0.439 258 Q N 0.445 120.082 119.800 -0.273 0.000 2.061 258 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 258 Q C 2.071 178.013 176.000 -0.096 0.000 0.984 258 Q CA 2.525 58.192 55.803 -0.226 0.000 0.846 258 Q CB -0.096 28.521 28.738 -0.200 0.000 0.902 258 Q HN 0.594 nan 8.270 nan 0.000 0.421 259 T N -2.229 112.290 114.554 -0.058 0.000 3.055 259 T HA 0.037 4.387 4.350 0.000 0.000 0.265 259 T C 0.337 175.021 174.700 -0.027 0.000 1.111 259 T CA 0.426 62.511 62.100 -0.025 0.000 1.118 259 T CB -0.199 68.667 68.868 -0.003 0.000 0.909 259 T HN 0.442 nan 8.240 nan 0.000 0.501 260 R N 0.600 121.075 120.500 -0.042 0.000 3.267 260 R HA -0.121 4.220 4.340 0.000 0.000 0.254 260 R C 0.377 176.667 176.300 -0.016 0.000 0.993 260 R CA 0.487 56.567 56.100 -0.034 0.000 0.670 260 R CB -2.519 27.762 30.300 -0.031 0.000 1.125 260 R HN 0.430 nan 8.270 nan 0.000 0.434 261 S N -0.718 114.976 115.700 -0.011 0.000 2.575 261 S HA 0.388 4.859 4.470 0.000 0.000 0.215 261 S C 0.489 175.092 174.600 0.006 0.000 0.966 261 S CA 0.332 58.534 58.200 0.004 0.000 0.911 261 S CB 1.036 64.244 63.200 0.013 0.000 0.780 261 S HN 0.684 nan 8.310 nan 0.000 0.514 262 A N 0.458 123.276 122.820 -0.003 0.000 2.599 262 A HA 0.518 4.838 4.320 0.000 0.000 0.294 262 A C -0.761 176.816 177.584 -0.013 0.000 1.055 262 A CA -0.624 51.411 52.037 -0.003 0.000 0.683 262 A CB 0.465 19.464 19.000 -0.001 0.000 1.278 262 A HN 0.028 nan 8.150 nan 0.000 0.412 263 D N 0.043 120.436 120.400 -0.013 0.000 2.289 263 D HA 0.194 4.834 4.640 0.000 0.000 0.207 263 D C 0.200 176.482 176.300 -0.029 0.000 0.966 263 D CA 1.310 55.298 54.000 -0.020 0.000 0.868 263 D CB 0.238 41.029 40.800 -0.015 0.000 0.943 263 D HN 0.429 nan 8.370 nan 0.000 0.514 264 L N 0.105 121.310 121.223 -0.030 0.000 2.469 264 L HA 0.480 4.820 4.340 0.000 0.000 0.256 264 L C -0.957 175.890 176.870 -0.037 0.000 1.006 264 L CA -0.777 54.038 54.840 -0.042 0.000 0.832 264 L CB 2.900 44.928 42.059 -0.052 0.000 1.421 264 L HN -0.310 nan 8.230 nan 0.000 0.410 265 I N 1.408 121.951 120.570 -0.044 0.000 2.498 265 I HA 0.319 4.490 4.170 0.000 0.000 0.290 265 I C -0.654 175.433 176.117 -0.049 0.000 1.032 265 I CA -0.573 60.707 61.300 -0.034 0.000 1.073 265 I CB 2.083 40.075 38.000 -0.015 0.000 1.251 265 I HN 0.515 nan 8.210 nan 0.000 0.426 266 N N 7.691 126.360 118.700 -0.052 0.000 2.414 266 N HA 0.398 5.139 4.740 0.000 0.000 0.256 266 N C -1.062 174.417 175.510 -0.052 0.000 1.029 266 N CA -0.106 52.905 53.050 -0.065 0.000 0.948 266 N CB 0.761 39.203 38.487 -0.076 0.000 1.102 266 N HN 0.484 nan 8.380 nan 0.000 0.496 267 I N 2.899 123.456 120.570 -0.021 0.000 2.392 267 I HA 0.310 4.480 4.170 0.000 0.000 0.295 267 I C 0.277 176.396 176.117 0.004 0.000 0.985 267 I CA -0.567 60.738 61.300 0.008 0.000 1.221 267 I CB 1.192 39.261 38.000 0.115 0.000 1.366 267 I HN 0.242 nan 8.210 nan 0.000 0.467 268 K N 5.445 125.810 120.400 -0.058 0.000 2.426 268 K HA 0.467 4.787 4.320 0.000 0.000 0.251 268 K C 0.393 176.940 176.600 -0.088 0.000 0.941 268 K CA -0.812 55.443 56.287 -0.053 0.000 0.808 268 K CB 2.779 35.210 32.500 -0.115 0.000 1.265 268 K HN 0.487 nan 8.250 nan 0.000 0.432 269 L N 1.185 122.370 121.223 -0.064 0.000 2.046 269 L HA -0.174 4.167 4.340 0.000 0.000 0.208 269 L C 2.049 178.868 176.870 -0.085 0.000 1.077 269 L CA 1.174 55.954 54.840 -0.100 0.000 0.747 269 L CB -0.329 41.679 42.059 -0.085 0.000 0.896 269 L HN 0.722 nan 8.230 nan 0.000 0.432 270 M N 0.237 119.792 119.600 -0.074 0.000 2.106 270 M HA -0.228 4.252 4.480 0.000 0.000 0.259 270 M C 2.205 178.460 176.300 -0.076 0.000 1.068 270 M CA 1.796 57.060 55.300 -0.060 0.000 1.100 270 M CB -0.966 31.600 32.600 -0.057 0.000 1.351 270 M HN 0.196 nan 8.290 nan 0.000 0.404 271 K N -0.417 119.862 120.400 -0.201 0.000 2.025 271 K HA -0.007 4.314 4.320 0.000 0.000 0.207 271 K C 1.779 178.358 176.600 -0.035 0.000 1.049 271 K CA 1.460 57.548 56.287 -0.332 0.000 0.933 271 K CB -0.258 31.766 32.500 -0.793 0.000 0.714 271 K HN 0.309 nan 8.250 nan 0.000 0.438 272 A N 0.564 123.344 122.820 -0.067 0.000 2.238 272 A HA 0.193 4.513 4.320 0.000 0.000 0.208 272 A C 1.291 178.862 177.584 -0.021 0.000 1.177 272 A CA 0.717 52.740 52.037 -0.024 0.000 0.804 272 A CB -0.447 18.508 19.000 -0.076 0.000 0.823 272 A HN 0.446 nan 8.150 nan 0.000 0.482 273 G N -2.257 106.535 108.800 -0.014 0.000 2.179 273 G HA2 0.205 4.165 3.960 0.000 0.000 0.257 273 G HA3 0.205 4.165 3.960 0.000 0.000 0.257 273 G C 1.183 176.066 174.900 -0.029 0.000 1.010 273 G CA 0.801 45.893 45.100 -0.014 0.000 0.736 273 G HN 2.311 nan 8.290 nan 0.000 0.513 274 G N -1.621 107.138 108.800 -0.067 0.000 2.270 274 G HA2 0.203 4.163 3.960 0.000 0.000 0.268 274 G HA3 0.203 4.163 3.960 0.000 0.000 0.268 274 G C 0.561 175.326 174.900 -0.225 0.000 1.312 274 G CA -0.089 44.954 45.100 -0.094 0.000 1.050 274 G HN 0.710 nan 8.290 nan 0.000 0.474 275 I N 1.347 121.721 120.570 -0.326 0.000 2.703 275 I HA 0.010 4.180 4.170 0.000 0.000 0.259 275 I C 2.987 178.788 176.117 -0.527 0.000 1.151 275 I CA 1.654 62.567 61.300 -0.644 0.000 1.470 275 I CB -0.012 37.418 38.000 -0.950 0.000 1.112 275 I HN 0.613 nan 8.210 nan 0.000 0.437 276 S N 1.066 116.642 115.700 -0.207 0.000 2.356 276 S HA -0.114 4.356 4.470 0.000 0.000 0.223 276 S C 2.177 176.744 174.600 -0.055 0.000 1.032 276 S CA 1.264 59.455 58.200 -0.014 0.000 1.005 276 S CB -1.267 62.031 63.200 0.163 0.000 0.867 276 S HN 0.422 nan 8.310 nan 0.000 0.449 277 G N 1.414 110.175 108.800 -0.065 0.000 2.408 277 G HA2 0.108 4.069 3.960 0.000 0.000 0.217 277 G HA3 0.108 4.069 3.960 0.000 0.000 0.217 277 G C 1.711 176.554 174.900 -0.095 0.000 1.150 277 G CA 0.859 45.931 45.100 -0.048 0.000 0.776 277 G HN 0.814 nan 8.290 nan 0.000 0.542 278 A N 0.926 123.600 122.820 -0.243 0.000 1.908 278 A HA -0.106 4.215 4.320 0.000 0.000 0.218 278 A C 2.159 179.635 177.584 -0.180 0.000 1.181 278 A CA 2.128 53.958 52.037 -0.346 0.000 0.627 278 A CB -0.505 17.988 19.000 -0.844 0.000 0.818 278 A HN 0.508 nan 8.150 nan 0.000 0.445 279 E N -0.198 119.867 120.200 -0.225 0.000 2.106 279 E HA -0.208 4.142 4.350 0.000 0.000 0.192 279 E C 1.916 178.607 176.600 0.153 0.000 0.984 279 E CA 1.442 57.939 56.400 0.162 0.000 0.806 279 E CB -0.100 29.666 29.700 0.109 0.000 0.750 279 E HN 0.629 nan 8.360 nan 0.000 0.458 280 K N 0.116 120.561 120.400 0.075 0.000 2.103 280 K HA -0.053 4.268 4.320 0.000 0.000 0.204 280 K C 2.116 178.773 176.600 0.094 0.000 1.052 280 K CA 1.186 57.523 56.287 0.084 0.000 0.945 280 K CB -0.020 32.520 32.500 0.067 0.000 0.722 280 K HN 0.202 nan 8.250 nan 0.000 0.443 281 I N 1.547 122.169 120.570 0.086 0.000 2.252 281 I HA -0.297 3.873 4.170 0.000 0.000 0.245 281 I C 2.408 178.582 176.117 0.096 0.000 1.102 281 I CA 1.028 62.380 61.300 0.087 0.000 1.385 281 I CB -0.326 37.715 38.000 0.069 0.000 1.064 281 I HN 0.314 nan 8.210 nan 0.000 0.414 282 N N 1.261 120.047 118.700 0.142 0.000 2.166 282 N HA -0.173 4.567 4.740 0.000 0.000 0.186 282 N C 1.919 177.469 175.510 0.066 0.000 1.019 282 N CA 1.412 54.529 53.050 0.111 0.000 0.856 282 N CB 0.155 38.738 38.487 0.160 0.000 0.993 282 N HN 0.342 nan 8.380 nan 0.000 0.426 283 A N 1.438 124.310 122.820 0.086 0.000 1.855 283 A HA -0.075 4.246 4.320 0.000 0.000 0.215 283 A C 2.347 179.963 177.584 0.052 0.000 1.191 283 A CA 1.014 53.090 52.037 0.065 0.000 0.613 283 A CB -0.549 18.499 19.000 0.081 0.000 0.829 283 A HN 0.307 nan 8.150 nan 0.000 0.442 284 M N -0.486 119.154 119.600 0.067 0.000 2.108 284 M HA -0.218 4.262 4.480 0.000 0.000 0.261 284 M C 2.524 178.833 176.300 0.016 0.000 1.066 284 M CA 1.601 56.937 55.300 0.060 0.000 1.107 284 M CB -0.438 32.220 32.600 0.096 0.000 1.356 284 M HN 0.522 nan 8.290 nan 0.000 0.406 285 A N -0.211 122.617 122.820 0.014 0.000 1.898 285 A HA -0.218 4.103 4.320 0.000 0.000 0.216 285 A C 1.923 179.494 177.584 -0.021 0.000 1.181 285 A CA 1.937 53.967 52.037 -0.011 0.000 0.620 285 A CB -0.799 18.197 19.000 -0.006 0.000 0.819 285 A HN 0.575 nan 8.150 nan 0.000 0.442 286 E N -0.020 120.170 120.200 -0.017 0.000 2.085 286 E HA -0.165 4.185 4.350 0.000 0.000 0.194 286 E C 1.995 178.583 176.600 -0.021 0.000 0.994 286 E CA 1.169 57.552 56.400 -0.028 0.000 0.801 286 E CB -0.278 29.404 29.700 -0.031 0.000 0.743 286 E HN 0.536 nan 8.360 nan 0.000 0.453 287 A N -0.174 122.641 122.820 -0.009 0.000 2.125 287 A HA -0.142 4.178 4.320 0.000 0.000 0.219 287 A C 2.044 179.616 177.584 -0.020 0.000 1.156 287 A CA 1.213 53.247 52.037 -0.006 0.000 0.671 287 A CB -0.332 18.674 19.000 0.010 0.000 0.794 287 A HN 0.495 nan 8.150 nan 0.000 0.459 288 C N -1.486 117.794 119.300 -0.033 0.000 2.906 288 C HA 0.503 4.963 4.460 0.000 0.000 0.274 288 C C 1.721 176.688 174.990 -0.040 0.000 1.257 288 C CA -0.058 58.932 59.018 -0.046 0.000 1.695 288 C CB -0.923 26.774 27.740 -0.072 0.000 1.958 288 C HN 1.072 nan 8.230 nan 0.000 0.619 289 G N 1.164 109.944 108.800 -0.034 0.000 2.212 289 G HA2 -0.181 3.780 3.960 0.000 0.000 0.255 289 G HA3 -0.181 3.780 3.960 0.000 0.000 0.255 289 G C -0.235 174.643 174.900 -0.037 0.000 1.062 289 G CA 0.335 45.415 45.100 -0.033 0.000 0.815 289 G HN 0.445 nan 8.290 nan 0.000 0.497 290 V N 0.848 120.737 119.914 -0.041 0.000 2.380 290 V HA 0.334 4.455 4.120 0.000 0.000 0.286 290 V C 0.540 176.604 176.094 -0.051 0.000 1.015 290 V CA -0.950 61.324 62.300 -0.043 0.000 0.834 290 V CB 1.431 33.230 31.823 -0.041 0.000 1.009 290 V HN 0.452 nan 8.190 nan 0.000 0.428 291 E N 2.501 122.664 120.200 -0.061 0.000 2.392 291 E HA 0.337 4.687 4.350 0.000 0.000 0.259 291 E C -0.718 175.827 176.600 -0.091 0.000 1.108 291 E CA -0.245 56.105 56.400 -0.084 0.000 0.916 291 E CB 1.211 30.855 29.700 -0.094 0.000 0.989 291 E HN 0.609 nan 8.360 nan 0.000 0.432 292 C N 1.750 120.979 119.300 -0.118 0.000 2.614 292 C HA 0.553 5.013 4.460 0.000 0.000 0.320 292 C C -0.104 174.766 174.990 -0.201 0.000 1.200 292 C CA -0.684 58.264 59.018 -0.117 0.000 1.700 292 C CB 1.034 28.735 27.740 -0.064 0.000 2.275 292 C HN 0.742 nan 8.230 nan 0.000 0.492 293 M N 1.885 121.372 119.600 -0.188 0.000 2.364 293 M HA 0.669 5.149 4.480 0.000 0.000 0.334 293 M C -1.458 174.738 176.300 -0.173 0.000 1.107 293 M CA -0.227 54.910 55.300 -0.272 0.000 0.988 293 M CB 1.227 33.681 32.600 -0.243 0.000 1.673 293 M HN 0.490 nan 8.290 nan 0.000 0.441 294 V N 4.861 124.664 119.914 -0.186 0.000 2.370 294 V HA 0.717 4.837 4.120 0.000 0.000 0.283 294 V C 0.540 176.545 176.094 -0.149 0.000 1.023 294 V CA -0.288 62.010 62.300 -0.004 0.000 0.857 294 V CB 0.792 32.776 31.823 0.267 0.000 0.985 294 V HN 1.049 nan 8.190 nan 0.000 0.443 295 G N 3.405 112.181 108.800 -0.040 0.000 3.008 295 G HA2 0.843 4.803 3.960 0.000 0.000 0.181 295 G HA3 0.843 4.803 3.960 0.000 0.000 0.181 295 G C -0.336 174.650 174.900 0.144 0.000 1.309 295 G CA 0.142 45.224 45.100 -0.029 0.000 1.009 295 G HN 0.984 nan 8.290 nan 0.000 0.584 296 S N -1.870 113.871 115.700 0.070 0.000 2.643 296 S HA 0.628 5.099 4.470 0.000 0.000 0.270 296 S C -0.375 174.203 174.600 -0.036 0.000 1.166 296 S CA -0.796 57.432 58.200 0.046 0.000 0.815 296 S CB 1.396 64.654 63.200 0.097 0.000 1.139 296 S HN 0.440 nan 8.310 nan 0.000 0.472 297 M N 0.894 120.463 119.600 -0.051 0.000 1.960 297 M HA 0.445 4.925 4.480 0.000 0.000 0.229 297 M C 0.246 176.466 176.300 -0.134 0.000 1.234 297 M CA -0.736 54.516 55.300 -0.080 0.000 0.952 297 M CB -0.559 32.011 32.600 -0.050 0.000 1.294 297 M HN 0.636 nan 8.290 nan 0.000 0.514 298 I N 1.812 122.280 120.570 -0.170 0.000 2.483 298 I HA 0.088 4.259 4.170 0.000 0.000 0.291 298 I C 0.075 176.133 176.117 -0.098 0.000 1.112 298 I CA 0.587 61.761 61.300 -0.211 0.000 1.350 298 I CB -1.356 36.512 38.000 -0.220 0.000 1.419 298 I HN 0.531 nan 8.210 nan 0.000 0.523 299 E N 3.090 123.242 120.200 -0.080 0.000 2.408 299 E HA 0.364 4.715 4.350 0.000 0.000 0.275 299 E C -0.245 176.356 176.600 0.001 0.000 0.935 299 E CA -0.776 55.610 56.400 -0.022 0.000 0.775 299 E CB 2.189 31.876 29.700 -0.020 0.000 1.277 299 E HN 0.598 nan 8.360 nan 0.000 0.455 300 T N -1.607 112.980 114.554 0.056 0.000 2.754 300 T HA 0.150 4.500 4.350 0.000 0.000 0.286 300 T C 1.124 175.862 174.700 0.064 0.000 0.997 300 T CA -0.451 61.715 62.100 0.110 0.000 0.982 300 T CB 1.007 70.047 68.868 0.287 0.000 1.027 300 T HN 0.557 nan 8.240 nan 0.000 0.529 301 K N -0.583 119.882 120.400 0.107 0.000 2.173 301 K HA -0.152 4.168 4.320 0.000 0.000 0.207 301 K C 1.976 178.496 176.600 -0.133 0.000 1.046 301 K CA 1.255 57.569 56.287 0.045 0.000 0.929 301 K CB -0.443 32.129 32.500 0.120 0.000 0.720 301 K HN 0.538 nan 8.250 nan 0.000 0.453 302 L N 0.409 121.448 121.223 -0.305 0.000 1.970 302 L HA -0.106 4.235 4.340 0.000 0.000 0.212 302 L C 2.141 178.840 176.870 -0.285 0.000 1.071 302 L CA 2.568 57.070 54.840 -0.562 0.000 0.751 302 L CB -1.337 40.105 42.059 -1.030 0.000 0.889 302 L HN 0.234 nan 8.230 nan 0.000 0.432 303 G N -0.330 108.366 108.800 -0.174 0.000 2.422 303 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 303 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 303 G C 1.555 176.381 174.900 -0.125 0.000 1.140 303 G CA 0.766 45.800 45.100 -0.110 0.000 0.775 303 G HN 0.412 nan 8.290 nan 0.000 0.545 304 I N 1.490 121.975 120.570 -0.143 0.000 2.315 304 I HA -0.105 4.065 4.170 0.000 0.000 0.248 304 I C 2.818 178.704 176.117 -0.384 0.000 1.117 304 I CA 1.299 62.443 61.300 -0.261 0.000 1.404 304 I CB -1.277 36.629 38.000 -0.156 0.000 1.071 304 I HN 0.108 nan 8.210 nan 0.000 0.419 305 T N 1.315 115.714 114.554 -0.258 0.000 2.708 305 T HA -0.112 4.239 4.350 0.000 0.000 0.266 305 T C 2.064 176.678 174.700 -0.144 0.000 1.037 305 T CA 1.583 63.560 62.100 -0.206 0.000 1.146 305 T CB -0.224 68.522 68.868 -0.203 0.000 0.865 305 T HN 0.448 nan 8.240 nan 0.000 0.435 306 A N 1.327 124.049 122.820 -0.164 0.000 1.933 306 A HA 0.155 4.475 4.320 0.000 0.000 0.218 306 A C 2.603 180.178 177.584 -0.015 0.000 1.175 306 A CA 1.832 53.806 52.037 -0.104 0.000 0.628 306 A CB -1.011 17.935 19.000 -0.090 0.000 0.814 306 A HN 0.507 nan 8.150 nan 0.000 0.444 307 A N -0.319 122.454 122.820 -0.078 0.000 1.930 307 A HA 0.237 4.557 4.320 0.000 0.000 0.217 307 A C 2.447 180.044 177.584 0.021 0.000 1.175 307 A CA 1.833 53.889 52.037 0.031 0.000 0.627 307 A CB -0.837 18.187 19.000 0.039 0.000 0.815 307 A HN 0.992 nan 8.150 nan 0.000 0.443 308 A N -1.434 121.154 122.820 -0.385 0.000 1.929 308 A HA -0.125 4.195 4.320 0.000 0.000 0.216 308 A C 2.034 179.590 177.584 -0.047 0.000 1.176 308 A CA 1.336 53.160 52.037 -0.354 0.000 0.628 308 A CB -0.860 17.783 19.000 -0.596 0.000 0.816 308 A HN 0.695 nan 8.150 nan 0.000 0.444 309 H N -2.309 116.719 119.070 -0.071 0.000 2.326 309 H HA -0.128 4.428 4.556 0.000 0.000 0.301 309 H C 1.996 177.427 175.328 0.171 0.000 1.081 309 H CA 1.879 57.966 56.048 0.064 0.000 1.334 309 H CB -0.255 29.569 29.762 0.103 0.000 1.385 309 H HN 0.593 nan 8.280 nan 0.000 0.504 310 F N 1.678 121.726 119.950 0.164 0.000 2.134 310 F HA -0.167 4.360 4.527 0.000 0.000 0.299 310 F C 2.526 178.421 175.800 0.159 0.000 1.097 310 F CA 1.269 59.335 58.000 0.110 0.000 1.264 310 F CB -0.558 38.462 39.000 0.033 0.000 1.001 310 F HN 0.049 nan 8.300 nan 0.000 0.479 311 A N 0.429 123.245 122.820 -0.006 0.000 1.898 311 A HA 0.044 4.364 4.320 0.000 0.000 0.216 311 A C 2.391 180.025 177.584 0.083 0.000 1.181 311 A CA 1.584 53.637 52.037 0.026 0.000 0.620 311 A CB -1.541 17.781 19.000 0.537 0.000 0.819 311 A HN 0.508 nan 8.150 nan 0.000 0.442 312 A N 0.247 123.094 122.820 0.045 0.000 2.067 312 A HA -0.008 4.313 4.320 0.000 0.000 0.219 312 A C 2.395 180.067 177.584 0.146 0.000 1.158 312 A CA 1.946 53.992 52.037 0.015 0.000 0.661 312 A CB -0.732 18.134 19.000 -0.224 0.000 0.801 312 A HN 0.920 nan 8.150 nan 0.000 0.452 313 S N -0.742 115.027 115.700 0.116 0.000 2.436 313 S HA 0.041 4.512 4.470 0.000 0.000 0.228 313 S C 0.700 175.357 174.600 0.095 0.000 1.014 313 S CA 0.360 58.651 58.200 0.152 0.000 0.950 313 S CB -0.001 63.283 63.200 0.140 0.000 0.784 313 S HN 0.305 nan 8.310 nan 0.000 0.504 314 K N 1.425 121.798 120.400 -0.046 0.000 2.244 314 K HA 0.362 4.683 4.320 0.000 0.000 0.260 314 K C 0.598 177.065 176.600 -0.222 0.000 0.951 314 K CA -0.574 55.636 56.287 -0.129 0.000 0.826 314 K CB 1.700 34.064 32.500 -0.227 0.000 1.108 314 K HN 0.180 nan 8.250 nan 0.000 0.433 315 R N 1.866 122.072 120.500 -0.489 0.000 2.096 315 R HA -0.177 4.164 4.340 0.000 0.000 0.235 315 R C 1.152 177.208 176.300 -0.407 0.000 1.127 315 R CA 1.923 57.482 56.100 -0.903 0.000 0.968 315 R CB 0.063 29.707 30.300 -1.092 0.000 0.861 315 R HN 0.549 nan 8.270 nan 0.000 0.440 316 N N 0.085 118.627 118.700 -0.264 0.000 2.494 316 N HA 0.012 4.752 4.740 0.000 0.000 0.182 316 N C -0.213 175.196 175.510 -0.168 0.000 1.076 316 N CA 0.312 53.257 53.050 -0.175 0.000 0.908 316 N CB 0.155 38.568 38.487 -0.123 0.000 0.967 316 N HN 0.188 nan 8.380 nan 0.000 0.449 317 I N 1.058 121.516 120.570 -0.185 0.000 2.294 317 I HA 0.073 4.243 4.170 0.000 0.000 0.295 317 I C 0.800 176.745 176.117 -0.286 0.000 1.098 317 I CA -0.082 61.080 61.300 -0.230 0.000 1.277 317 I CB 0.874 38.748 38.000 -0.209 0.000 1.434 317 I HN 0.166 nan 8.210 nan 0.000 0.498 318 T N 2.120 116.429 114.554 -0.408 0.000 3.010 318 T HA 0.313 4.663 4.350 0.000 0.000 0.257 318 T C 0.821 175.139 174.700 -0.636 0.000 1.020 318 T CA -0.213 61.681 62.100 -0.342 0.000 0.938 318 T CB 0.395 69.167 68.868 -0.160 0.000 1.049 318 T HN 0.397 nan 8.240 nan 0.000 0.522 319 R N -0.100 119.800 120.500 -1.001 0.000 2.854 319 R HA 0.746 5.086 4.340 0.000 0.000 0.271 319 R C -1.796 173.660 176.300 -1.407 0.000 0.994 319 R CA -0.851 54.700 56.100 -0.914 0.000 0.945 319 R CB 1.708 31.761 30.300 -0.411 0.000 1.194 319 R HN 0.216 nan 8.270 nan 0.000 0.476 320 F N -0.276 119.528 119.950 -0.243 0.000 2.596 320 F HA 0.233 4.760 4.527 0.000 0.000 0.311 320 F C -0.529 174.947 175.800 -0.539 0.000 1.116 320 F CA -0.959 56.724 58.000 -0.528 0.000 0.957 320 F CB 2.011 40.753 39.000 -0.431 0.000 1.250 320 F HN 0.343 nan 8.300 nan 0.000 0.444 321 D N 2.640 122.638 120.400 -0.670 0.000 2.513 321 D HA 0.325 4.965 4.640 0.000 0.000 0.295 321 D C -1.075 175.075 176.300 -0.250 0.000 1.202 321 D CA -0.049 53.750 54.000 -0.336 0.000 0.849 321 D CB -0.061 40.606 40.800 -0.223 0.000 1.116 321 D HN 0.464 nan 8.370 nan 0.000 0.502 322 F N 1.076 121.068 119.950 0.069 0.000 2.928 322 F HA 0.181 4.708 4.527 0.000 0.000 0.337 322 F C 1.222 177.063 175.800 0.069 0.000 1.259 322 F CA -0.586 57.453 58.000 0.066 0.000 1.267 322 F CB 0.774 39.830 39.000 0.093 0.000 0.986 322 F HN 0.125 nan 8.300 nan 0.000 0.507 323 D N 0.119 120.532 120.400 0.021 0.000 2.346 323 D HA -0.009 4.632 4.640 0.000 0.000 0.206 323 D C 1.947 178.023 176.300 -0.374 0.000 1.001 323 D CA 0.575 54.398 54.000 -0.297 0.000 0.871 323 D CB -0.125 40.227 40.800 -0.746 0.000 0.943 323 D HN 0.233 nan 8.370 nan 0.000 0.518 324 A N 2.000 124.674 122.820 -0.243 0.000 1.927 324 A HA -0.153 4.168 4.320 0.000 0.000 0.220 324 A C -0.061 177.418 177.584 -0.176 0.000 1.185 324 A CA 1.821 53.701 52.037 -0.262 0.000 0.639 324 A CB -1.605 17.273 19.000 -0.203 0.000 0.820 324 A HN 0.303 nan 8.150 nan 0.000 0.451 325 P HA -0.019 nan 4.420 nan 0.000 0.225 325 P C 1.184 178.425 177.300 -0.099 0.000 1.156 325 P CA 0.570 63.647 63.100 -0.039 0.000 0.787 325 P CB -0.125 31.616 31.700 0.067 0.000 0.802 326 L N -1.973 119.134 121.223 -0.193 0.000 2.362 326 L HA -0.014 4.326 4.340 0.000 0.000 0.219 326 L C 2.186 179.024 176.870 -0.053 0.000 1.134 326 L CA 1.103 55.843 54.840 -0.167 0.000 0.807 326 L CB -0.879 41.079 42.059 -0.168 0.000 0.927 326 L HN 0.013 nan 8.230 nan 0.000 0.447 327 M N -0.409 119.134 119.600 -0.094 0.000 2.562 327 M HA 0.039 4.519 4.480 0.000 0.000 0.257 327 M C 0.522 176.818 176.300 -0.007 0.000 1.099 327 M CA 0.744 56.026 55.300 -0.030 0.000 1.099 327 M CB 0.135 32.673 32.600 -0.104 0.000 1.427 327 M HN 0.141 nan 8.290 nan 0.000 0.489 328 L N -0.164 121.046 121.223 -0.021 0.000 2.357 328 L HA 0.171 4.512 4.340 0.000 0.000 0.273 328 L C 1.275 178.150 176.870 0.008 0.000 1.080 328 L CA -0.436 54.402 54.840 -0.003 0.000 0.803 328 L CB 0.825 42.881 42.059 -0.005 0.000 1.174 328 L HN -0.062 nan 8.230 nan 0.000 0.443 329 K N 0.432 120.842 120.400 0.016 0.000 2.097 329 K HA -0.039 4.281 4.320 0.000 0.000 0.206 329 K C 0.209 176.813 176.600 0.008 0.000 1.049 329 K CA 1.087 57.385 56.287 0.017 0.000 0.933 329 K CB 0.168 32.681 32.500 0.021 0.000 0.717 329 K HN 0.642 nan 8.250 nan 0.000 0.442 330 T N 0.349 114.905 114.554 0.002 0.000 2.848 330 T HA 0.105 4.455 4.350 0.000 0.000 0.285 330 T C -1.411 173.285 174.700 -0.006 0.000 0.995 330 T CA -0.906 61.190 62.100 -0.007 0.000 0.970 330 T CB 1.600 70.457 68.868 -0.017 0.000 0.976 330 T HN -0.023 nan 8.240 nan 0.000 0.441 331 D N 2.848 123.247 120.400 -0.002 0.000 2.402 331 D HA 0.125 4.765 4.640 0.000 0.000 0.235 331 D C 1.256 177.542 176.300 -0.023 0.000 1.226 331 D CA -0.653 53.356 54.000 0.015 0.000 0.918 331 D CB 0.531 41.351 40.800 0.034 0.000 1.043 331 D HN 0.378 nan 8.370 nan 0.000 0.506 332 V N 1.663 121.536 119.914 -0.068 0.000 3.646 332 V HA 0.355 4.475 4.120 0.000 0.000 0.277 332 V C 0.101 175.878 176.094 -0.530 0.000 1.274 332 V CA -0.002 62.145 62.300 -0.255 0.000 1.164 332 V CB -1.424 30.211 31.823 -0.313 0.000 0.926 332 V HN 0.186 nan 8.190 nan 0.000 0.442 333 F N 0.832 120.744 119.950 -0.063 0.000 2.579 333 F HA 0.636 5.164 4.527 0.000 0.000 0.324 333 F C 0.125 175.857 175.800 -0.114 0.000 1.058 333 F CA -0.968 56.956 58.000 -0.125 0.000 0.944 333 F CB 1.685 40.585 39.000 -0.167 0.000 1.245 333 F HN -0.034 nan 8.300 nan 0.000 0.477 334 N N 1.078 119.818 118.700 0.066 0.000 2.446 334 N HA 0.599 5.339 4.740 0.000 0.000 0.265 334 N C -0.091 175.398 175.510 -0.034 0.000 0.975 334 N CA 0.705 53.753 53.050 -0.003 0.000 0.928 334 N CB 1.194 39.662 38.487 -0.031 0.000 1.160 334 N HN 0.940 nan 8.380 nan 0.000 0.495 335 G N 1.951 110.738 108.800 -0.021 0.000 2.508 335 G HA2 0.360 4.321 3.960 0.000 0.000 0.220 335 G HA3 0.360 4.321 3.960 0.000 0.000 0.220 335 G C 0.339 175.206 174.900 -0.054 0.000 1.287 335 G CA -0.040 45.035 45.100 -0.041 0.000 0.916 335 G HN 1.648 nan 8.290 nan 0.000 0.574 336 G N -1.094 107.663 108.800 -0.070 0.000 2.553 336 G HA2 0.279 4.239 3.960 0.000 0.000 0.242 336 G HA3 0.279 4.239 3.960 0.000 0.000 0.242 336 G C 0.588 175.448 174.900 -0.066 0.000 1.277 336 G CA 1.294 46.348 45.100 -0.077 0.000 0.910 336 G HN 2.597 nan 8.290 nan 0.000 0.576 337 I N -0.530 119.973 120.570 -0.111 0.000 2.938 337 I HA 0.624 4.794 4.170 0.000 0.000 0.285 337 I C 0.864 176.868 176.117 -0.189 0.000 1.182 337 I CA 0.547 61.728 61.300 -0.199 0.000 1.388 337 I CB 0.996 38.798 38.000 -0.330 0.000 1.390 337 I HN 1.210 nan 8.210 nan 0.000 0.600 338 T N 1.400 115.819 114.554 -0.225 0.000 2.893 338 T HA 0.609 4.960 4.350 0.000 0.000 0.293 338 T C -0.952 173.641 174.700 -0.179 0.000 1.027 338 T CA -0.632 61.397 62.100 -0.119 0.000 0.988 338 T CB 0.921 69.761 68.868 -0.047 0.000 1.043 338 T HN 0.492 nan 8.240 nan 0.000 0.461 339 Y N 0.829 121.121 120.300 -0.015 0.000 2.361 339 Y HA 0.631 5.182 4.550 0.000 0.000 0.332 339 Y C 0.864 176.751 175.900 -0.020 0.000 1.101 339 Y CA -0.887 57.211 58.100 -0.005 0.000 1.137 339 Y CB 2.087 40.578 38.460 0.053 0.000 1.207 339 Y HN 0.768 nan 8.280 nan 0.000 0.463 340 S N 2.709 118.467 115.700 0.097 0.000 2.399 340 S HA 0.575 5.045 4.470 0.000 0.000 0.215 340 S C 0.439 175.022 174.600 -0.029 0.000 1.456 340 S CA 0.164 58.383 58.200 0.030 0.000 1.199 340 S CB -0.681 62.512 63.200 -0.011 0.000 1.063 340 S HN 1.244 nan 8.310 nan 0.000 0.476 341 G N 3.863 112.639 108.800 -0.040 0.000 2.561 341 G HA2 -0.366 3.594 3.960 0.000 0.000 0.289 341 G HA3 -0.366 3.594 3.960 0.000 0.000 0.289 341 G C 1.204 175.830 174.900 -0.457 0.000 1.169 341 G CA 0.868 45.816 45.100 -0.254 0.000 0.980 341 G HN 1.746 nan 8.290 nan 0.000 0.550 342 S N -0.531 114.731 115.700 -0.730 0.000 2.496 342 S HA 0.266 4.736 4.470 0.000 0.000 0.224 342 S C 1.112 175.659 174.600 -0.088 0.000 0.996 342 S CA 1.663 59.533 58.200 -0.549 0.000 0.927 342 S CB -0.112 62.789 63.200 -0.499 0.000 0.774 342 S HN 1.093 nan 8.310 nan 0.000 0.524 343 T N 3.093 117.590 114.554 -0.096 0.000 2.814 343 T HA 0.457 4.807 4.350 0.000 0.000 0.297 343 T C -0.206 174.447 174.700 -0.078 0.000 0.956 343 T CA -0.098 61.957 62.100 -0.075 0.000 1.123 343 T CB 0.473 69.289 68.868 -0.086 0.000 0.902 343 T HN 0.275 nan 8.240 nan 0.000 0.528 344 I N 2.607 123.083 120.570 -0.156 0.000 2.377 344 I HA 0.332 4.502 4.170 0.000 0.000 0.293 344 I C 0.248 176.196 176.117 -0.282 0.000 0.987 344 I CA -0.472 60.655 61.300 -0.288 0.000 1.185 344 I CB 1.689 39.486 38.000 -0.340 0.000 1.341 344 I HN 0.536 nan 8.210 nan 0.000 0.455 345 S N 6.503 122.035 115.700 -0.281 0.000 2.503 345 S HA 0.578 5.048 4.470 0.000 0.000 0.301 345 S C -0.271 174.142 174.600 -0.312 0.000 1.087 345 S CA -0.812 57.230 58.200 -0.264 0.000 1.042 345 S CB 1.673 64.766 63.200 -0.178 0.000 1.043 345 S HN 0.359 nan 8.310 nan 0.000 0.489 346 M N 3.956 123.314 119.600 -0.404 0.000 2.250 346 M HA 0.375 4.855 4.480 0.000 0.000 0.344 346 M C -2.220 173.929 176.300 -0.252 0.000 1.150 346 M CA -2.650 52.344 55.300 -0.510 0.000 1.147 346 M CB -0.693 31.251 32.600 -1.093 0.000 1.498 346 M HN 0.342 nan 8.290 nan 0.000 0.461 347 P HA 0.326 nan 4.420 nan 0.000 0.278 347 P C 0.489 177.835 177.300 0.076 0.000 1.258 347 P CA -0.349 62.748 63.100 -0.006 0.000 0.811 347 P CB 0.615 32.338 31.700 0.038 0.000 1.063 348 G N 0.361 109.195 108.800 0.057 0.000 2.838 348 G HA2 -0.006 3.954 3.960 0.000 0.000 0.210 348 G HA3 -0.006 3.954 3.960 0.000 0.000 0.210 348 G C 0.577 175.510 174.900 0.055 0.000 1.153 348 G CA -0.053 45.085 45.100 0.063 0.000 0.778 348 G HN 0.358 nan 8.290 nan 0.000 0.539 349 K N 1.086 121.520 120.400 0.057 0.000 2.380 349 K HA 0.168 4.488 4.320 0.000 0.000 0.267 349 K C -2.359 174.275 176.600 0.056 0.000 0.990 349 K CA -1.286 55.028 56.287 0.044 0.000 0.946 349 K CB 0.555 33.078 32.500 0.039 0.000 0.937 349 K HN 0.009 nan 8.250 nan 0.000 0.491 350 P HA -0.004 nan 4.420 nan 0.000 0.269 350 P C 0.272 177.589 177.300 0.027 0.000 1.209 350 P CA 0.391 63.496 63.100 0.008 0.000 0.776 350 P CB 0.697 32.378 31.700 -0.032 0.000 0.876 351 G N 1.045 109.862 108.800 0.028 0.000 2.525 351 G HA2 -0.279 3.682 3.960 0.000 0.000 0.248 351 G HA3 -0.279 3.682 3.960 0.000 0.000 0.248 351 G C 0.612 175.497 174.900 -0.024 0.000 1.238 351 G CA 0.024 45.138 45.100 0.023 0.000 0.926 351 G HN 0.456 nan 8.290 nan 0.000 0.574 352 L N 1.496 122.647 121.223 -0.121 0.000 2.270 352 L HA 0.368 4.708 4.340 0.000 0.000 0.210 352 L C 2.458 179.251 176.870 -0.129 0.000 1.104 352 L CA 1.347 55.971 54.840 -0.360 0.000 0.804 352 L CB -0.392 41.498 42.059 -0.281 0.000 0.937 352 L HN 2.189 nan 8.230 nan 0.000 0.450 353 G N 0.324 109.103 108.800 -0.036 0.000 2.131 353 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 353 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 353 G C 0.151 175.002 174.900 -0.082 0.000 0.990 353 G CA -0.509 44.585 45.100 -0.010 0.000 0.671 353 G HN 0.116 nan 8.290 nan 0.000 0.521 354 I N 1.463 121.934 120.570 -0.166 0.000 2.291 354 I HA 0.329 4.499 4.170 0.000 0.000 0.292 354 I C 1.848 177.762 176.117 -0.337 0.000 1.064 354 I CA -0.516 60.579 61.300 -0.341 0.000 1.269 354 I CB 0.507 38.133 38.000 -0.624 0.000 1.418 354 I HN 0.055 nan 8.210 nan 0.000 0.485 355 I N 5.199 125.640 120.570 -0.216 0.000 2.110 355 I HA -0.008 4.163 4.170 0.000 0.000 0.236 355 I C 1.430 177.473 176.117 -0.123 0.000 1.068 355 I CA 1.240 62.484 61.300 -0.094 0.000 1.333 355 I CB -0.063 37.912 38.000 -0.042 0.000 1.054 355 I HN 0.749 nan 8.210 nan 0.000 0.402 356 G N -1.168 107.491 108.800 -0.235 0.000 2.450 356 G HA2 0.567 4.527 3.960 0.000 0.000 0.273 356 G HA3 0.567 4.527 3.960 0.000 0.000 0.273 356 G C -1.475 173.329 174.900 -0.160 0.000 1.221 356 G CA -0.148 44.809 45.100 -0.239 0.000 0.900 356 G HN 0.346 nan 8.290 nan 0.000 0.483 357 A N -0.441 122.356 122.820 -0.039 0.000 2.466 357 A HA 0.685 5.005 4.320 0.000 0.000 0.238 357 A C 1.040 178.548 177.584 -0.127 0.000 1.074 357 A CA 1.027 52.967 52.037 -0.162 0.000 0.774 357 A CB -0.129 18.827 19.000 -0.074 0.000 1.015 357 A HN 2.258 nan 8.150 nan 0.000 0.498 358 A N 1.213 123.926 122.820 -0.179 0.000 2.346 358 A HA 0.546 4.866 4.320 0.000 0.000 0.252 358 A C 0.437 177.984 177.584 -0.062 0.000 1.089 358 A CA -0.433 51.546 52.037 -0.098 0.000 0.797 358 A CB -0.157 18.784 19.000 -0.099 0.000 1.047 358 A HN 0.810 nan 8.150 nan 0.000 0.494 359 L N 0.000 121.201 121.223 -0.036 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 359 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502