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 1q17_1_C DATA FIRST_RESID -4 DATA SEQUENCE HGMASMSVST ASTEMSVRKI AAHMKSNPNA KVIFMVGAGI STSCGIPDFR DATA SEQUENCE SPGTGLYHNL ARLKLPYPEA VFDVDFFQSD PLPFYTLAKE LYPGNFRPSK DATA SEQUENCE FHYLLKLFQD KDVLKRVYTQ NIDTLERQAG VKDDLIIEAH GSFAHCHCIG DATA SEQUENCE CGKVYPPQVF KSKLAEHPIK DFVKCDVCGE LVKPAIVFFG EDLPDSFSET DATA SEQUENCE WLNDSEWLRE KIXXXXKHPQ QPLVIVVGTS LAVYPFASLP EEIPRKVKRV DATA SEQUENCE LCNLETVGDF KANKRPTDLI VHQYSDEFAE QLVEELGWQE DFEKILTAQ 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.329 175.328 0.001 0.000 0.993 -4 H CA 0.000 56.048 56.048 0.000 0.000 1.023 -4 H CB 0.000 29.762 29.762 0.001 0.000 1.292 -3 G N 0.339 109.167 108.800 0.047 0.000 2.684 -3 G HA2 0.167 4.121 3.960 -0.010 0.000 0.255 -3 G HA3 0.167 4.121 3.960 -0.010 0.000 0.255 -3 G C 1.195 176.122 174.900 0.045 0.000 1.219 -3 G CA -0.374 44.747 45.100 0.035 0.000 0.901 -3 G HN 0.301 nan 8.290 nan 0.000 0.548 -2 M N 0.502 120.123 119.600 0.035 0.000 2.460 -2 M HA 0.121 4.595 4.480 -0.010 0.000 0.263 -2 M C 1.889 178.205 176.300 0.028 0.000 1.071 -2 M CA 1.783 57.104 55.300 0.035 0.000 1.096 -2 M CB 0.123 32.741 32.600 0.029 0.000 1.408 -2 M HN 0.512 nan 8.290 nan 0.000 0.463 -1 A N -1.181 121.653 122.820 0.022 0.000 2.571 -1 A HA 0.401 4.715 4.320 -0.010 0.000 0.274 -1 A C 0.804 178.397 177.584 0.015 0.000 1.196 -1 A CA 0.044 52.091 52.037 0.016 0.000 0.957 -1 A CB -0.372 18.634 19.000 0.010 0.000 1.150 -1 A HN 0.448 nan 8.150 nan 0.000 0.539 0 S N -0.594 115.117 115.700 0.019 0.000 2.617 0 S HA 0.500 4.964 4.470 -0.010 0.000 0.259 0 S C 0.390 175.003 174.600 0.022 0.000 1.301 0 S CA -0.397 57.812 58.200 0.015 0.000 0.984 0 S CB 0.232 63.440 63.200 0.013 0.000 0.954 0 S HN 0.459 nan 8.310 nan 0.000 0.572 1 M N 2.552 122.163 119.600 0.018 0.000 2.217 1 M HA 0.269 4.743 4.480 -0.010 0.000 0.352 1 M C -0.491 175.830 176.300 0.035 0.000 1.376 1 M CA 0.284 55.597 55.300 0.022 0.000 1.107 1 M CB -0.089 32.520 32.600 0.015 0.000 1.723 1 M HN 0.986 nan 8.290 nan 0.000 0.461 2 S N 3.666 119.385 115.700 0.031 0.000 2.579 2 S HA 0.772 5.237 4.470 -0.010 0.000 0.272 2 S C -1.033 173.583 174.600 0.026 0.000 1.141 2 S CA -1.137 57.083 58.200 0.035 0.000 0.843 2 S CB 1.578 64.801 63.200 0.038 0.000 1.122 2 S HN 0.551 nan 8.310 nan 0.000 0.468 3 V N 1.632 121.561 119.914 0.024 0.000 2.483 3 V HA 0.505 4.620 4.120 -0.010 0.000 0.295 3 V C 0.740 176.844 176.094 0.016 0.000 1.035 3 V CA -0.612 61.699 62.300 0.019 0.000 0.896 3 V CB 1.190 33.023 31.823 0.017 0.000 0.986 3 V HN 1.021 nan 8.190 nan 0.000 0.447 4 S N 1.947 117.657 115.700 0.016 0.000 2.421 4 S HA -0.044 4.421 4.470 -0.010 0.000 0.224 4 S C 1.279 175.884 174.600 0.008 0.000 1.035 4 S CA 0.767 58.976 58.200 0.015 0.000 0.953 4 S CB 0.131 63.343 63.200 0.019 0.000 0.810 4 S HN 0.867 nan 8.310 nan 0.000 0.497 5 T N 2.952 117.513 114.554 0.011 0.000 3.268 5 T HA 0.538 4.882 4.350 -0.010 0.000 0.244 5 T C 0.331 175.035 174.700 0.006 0.000 0.915 5 T CA -0.182 61.923 62.100 0.009 0.000 0.935 5 T CB -0.238 68.641 68.868 0.019 0.000 1.110 5 T HN 0.373 nan 8.240 nan 0.000 0.573 6 A N 2.107 124.926 122.820 -0.000 0.000 2.507 6 A HA 0.471 4.785 4.320 -0.010 0.000 0.235 6 A C 1.095 178.679 177.584 -0.000 0.000 1.070 6 A CA -0.516 51.522 52.037 0.002 0.000 0.768 6 A CB 0.078 19.078 19.000 -0.000 0.000 1.011 6 A HN 0.617 nan 8.150 nan 0.000 0.502 7 S N 1.257 116.962 115.700 0.009 0.000 2.596 7 S HA 0.182 4.646 4.470 -0.010 0.000 0.260 7 S C 1.163 175.770 174.600 0.010 0.000 1.336 7 S CA 0.299 58.507 58.200 0.014 0.000 0.993 7 S CB 0.283 63.495 63.200 0.020 0.000 0.923 7 S HN 0.705 nan 8.310 nan 0.000 0.567 8 T N 1.469 116.035 114.554 0.019 0.000 2.674 8 T HA -0.095 4.249 4.350 -0.010 0.000 0.265 8 T C 1.633 176.355 174.700 0.037 0.000 1.039 8 T CA 1.971 64.086 62.100 0.025 0.000 1.150 8 T CB -0.683 68.212 68.868 0.045 0.000 0.864 8 T HN 0.726 nan 8.240 nan 0.000 0.427 9 E N 0.931 121.152 120.200 0.034 0.000 2.070 9 E HA -0.113 4.232 4.350 -0.010 0.000 0.197 9 E C 2.045 178.657 176.600 0.021 0.000 1.004 9 E CA 1.077 57.494 56.400 0.029 0.000 0.805 9 E CB -0.392 29.322 29.700 0.023 0.000 0.744 9 E HN 0.419 nan 8.360 nan 0.000 0.451 10 M N -0.112 119.499 119.600 0.018 0.000 2.175 10 M HA -0.163 4.311 4.480 -0.010 0.000 0.264 10 M C 1.950 178.257 176.300 0.013 0.000 1.063 10 M CA 1.332 56.640 55.300 0.013 0.000 1.119 10 M CB 0.066 32.673 32.600 0.013 0.000 1.377 10 M HN 0.046 nan 8.290 nan 0.000 0.415 11 S N 0.040 115.748 115.700 0.014 0.000 2.348 11 S HA -0.136 4.328 4.470 -0.010 0.000 0.221 11 S C 1.717 176.345 174.600 0.046 0.000 1.033 11 S CA 1.606 59.814 58.200 0.014 0.000 1.010 11 S CB -0.456 62.738 63.200 -0.010 0.000 0.891 11 S HN 0.415 nan 8.310 nan 0.000 0.442 12 V N 1.584 121.542 119.914 0.073 0.000 2.594 12 V HA -0.113 4.001 4.120 -0.010 0.000 0.253 12 V C 2.412 178.520 176.094 0.024 0.000 1.069 12 V CA 1.588 63.944 62.300 0.094 0.000 1.082 12 V CB -0.633 31.242 31.823 0.087 0.000 0.680 12 V HN 0.236 nan 8.190 nan 0.000 0.469 13 R N 0.585 121.090 120.500 0.009 0.000 2.062 13 R HA -0.088 4.246 4.340 -0.010 0.000 0.231 13 R C 2.333 178.623 176.300 -0.016 0.000 1.136 13 R CA 1.573 57.664 56.100 -0.014 0.000 0.948 13 R CB -0.340 29.954 30.300 -0.010 0.000 0.845 13 R HN 0.404 nan 8.270 nan 0.000 0.430 14 K N -0.129 120.269 120.400 -0.003 0.000 2.063 14 K HA -0.139 4.175 4.320 -0.010 0.000 0.208 14 K C 2.020 178.636 176.600 0.026 0.000 1.048 14 K CA 1.800 58.086 56.287 -0.001 0.000 0.928 14 K CB -0.225 32.278 32.500 0.005 0.000 0.713 14 K HN 0.194 nan 8.250 nan 0.000 0.442 15 I N 0.759 121.350 120.570 0.036 0.000 2.099 15 I HA -0.305 3.859 4.170 -0.010 0.000 0.239 15 I C 2.496 178.642 176.117 0.048 0.000 1.066 15 I CA 1.342 62.678 61.300 0.059 0.000 1.324 15 I CB -0.466 37.593 38.000 0.097 0.000 1.037 15 I HN 0.159 nan 8.210 nan 0.000 0.401 16 A N 0.667 123.476 122.820 -0.018 0.000 1.940 16 A HA -0.189 4.125 4.320 -0.010 0.000 0.219 16 A C 2.505 180.042 177.584 -0.078 0.000 1.176 16 A CA 1.991 53.970 52.037 -0.097 0.000 0.631 16 A CB -0.827 18.083 19.000 -0.150 0.000 0.814 16 A HN 0.479 nan 8.150 nan 0.000 0.446 17 A N -1.358 121.434 122.820 -0.046 0.000 1.898 17 A HA -0.192 4.122 4.320 -0.010 0.000 0.216 17 A C 2.137 179.696 177.584 -0.041 0.000 1.181 17 A CA 1.652 53.652 52.037 -0.062 0.000 0.620 17 A CB -0.936 18.014 19.000 -0.084 0.000 0.819 17 A HN 0.731 nan 8.150 nan 0.000 0.442 18 H N -0.288 118.742 119.070 -0.067 0.000 2.352 18 H HA -0.086 4.464 4.556 -0.009 0.000 0.299 18 H C 1.944 177.256 175.328 -0.027 0.000 1.097 18 H CA 2.199 58.222 56.048 -0.041 0.000 1.311 18 H CB -0.199 29.552 29.762 -0.017 0.000 1.377 18 H HN 0.479 nan 8.280 nan 0.000 0.504 19 M N 0.272 119.931 119.600 0.098 0.000 2.132 19 M HA -0.128 4.347 4.480 -0.010 0.000 0.263 19 M C 2.479 178.756 176.300 -0.038 0.000 1.065 19 M CA 1.441 56.769 55.300 0.048 0.000 1.122 19 M CB 0.025 32.627 32.600 0.003 0.000 1.365 19 M HN 0.143 nan 8.290 nan 0.000 0.411 20 K N 0.112 120.469 120.400 -0.071 0.000 2.057 20 K HA -0.102 4.212 4.320 -0.010 0.000 0.207 20 K C 1.845 178.406 176.600 -0.065 0.000 1.049 20 K CA 1.810 58.059 56.287 -0.065 0.000 0.931 20 K CB -0.295 32.159 32.500 -0.076 0.000 0.714 20 K HN 0.353 nan 8.250 nan 0.000 0.440 21 S N 0.345 115.982 115.700 -0.106 0.000 2.650 21 S HA 0.079 4.543 4.470 -0.010 0.000 0.219 21 S C 0.545 175.061 174.600 -0.141 0.000 0.960 21 S CA -0.024 58.106 58.200 -0.116 0.000 0.925 21 S CB 0.019 63.137 63.200 -0.137 0.000 0.775 21 S HN 0.150 nan 8.310 nan 0.000 0.525 22 N N 2.364 120.979 118.700 -0.140 0.000 2.628 22 N HA 0.253 4.987 4.740 -0.010 0.000 0.299 22 N C -3.092 172.406 175.510 -0.020 0.000 1.834 22 N CA -0.858 52.123 53.050 -0.115 0.000 0.871 22 N CB 1.443 39.795 38.487 -0.224 0.000 1.377 22 N HN 0.377 nan 8.380 nan 0.000 0.493 23 P HA 0.080 nan 4.420 nan 0.000 0.269 23 P C 0.153 177.487 177.300 0.057 0.000 1.215 23 P CA 0.573 63.699 63.100 0.044 0.000 0.780 23 P CB 0.941 32.665 31.700 0.041 0.000 0.898 24 N N -2.622 116.127 118.700 0.083 0.000 2.972 24 N HA -0.187 4.548 4.740 -0.010 0.000 0.225 24 N C 0.089 175.676 175.510 0.128 0.000 0.883 24 N CA 0.647 53.752 53.050 0.093 0.000 1.010 24 N CB -1.451 37.077 38.487 0.068 0.000 1.052 24 N HN 0.647 nan 8.380 nan 0.000 0.598 25 A N 1.166 124.064 122.820 0.130 0.000 2.316 25 A HA 0.538 4.852 4.320 -0.010 0.000 0.284 25 A C 0.286 178.027 177.584 0.261 0.000 1.115 25 A CA 0.054 52.192 52.037 0.168 0.000 0.812 25 A CB 0.715 19.789 19.000 0.122 0.000 1.064 25 A HN 0.184 nan 8.150 nan 0.000 0.489 26 K N 0.330 120.970 120.400 0.399 0.000 2.106 26 K HA 0.656 4.970 4.320 -0.010 0.000 0.246 26 K C -1.061 175.829 176.600 0.484 0.000 0.987 26 K CA -0.606 55.959 56.287 0.464 0.000 0.904 26 K CB 1.866 34.664 32.500 0.498 0.000 1.071 26 K HN 0.386 nan 8.250 nan 0.000 0.453 27 V N 2.537 122.711 119.914 0.433 0.000 2.680 27 V HA 0.412 4.526 4.120 -0.010 0.000 0.309 27 V C -0.439 175.844 176.094 0.315 0.000 1.052 27 V CA -0.846 61.661 62.300 0.345 0.000 0.908 27 V CB 1.665 33.697 31.823 0.347 0.000 1.001 27 V HN 0.579 nan 8.190 nan 0.000 0.431 28 I N 3.977 124.678 120.570 0.218 0.000 2.359 28 I HA 0.465 4.630 4.170 -0.010 0.000 0.294 28 I C -0.997 175.189 176.117 0.116 0.000 0.987 28 I CA -0.228 61.233 61.300 0.269 0.000 1.225 28 I CB 1.431 39.627 38.000 0.328 0.000 1.366 28 I HN 0.413 nan 8.210 nan 0.000 0.466 29 F N 5.714 125.810 119.950 0.243 0.000 2.469 29 F HA 0.567 5.087 4.527 -0.011 0.000 0.332 29 F C 0.037 175.992 175.800 0.258 0.000 1.103 29 F CA -0.524 57.607 58.000 0.217 0.000 0.979 29 F CB 1.764 40.877 39.000 0.188 0.000 1.137 29 F HN 0.193 nan 8.300 nan 0.000 0.463 30 M N 5.156 124.977 119.600 0.367 0.000 2.142 30 M HA 0.605 5.079 4.480 -0.010 0.000 0.299 30 M C -1.197 175.301 176.300 0.331 0.000 0.960 30 M CA -0.829 54.680 55.300 0.348 0.000 0.920 30 M CB 1.919 34.583 32.600 0.105 0.000 1.541 30 M HN 0.403 nan 8.290 nan 0.000 0.429 31 V N 0.016 120.120 119.914 0.316 0.000 3.130 31 V HA 1.137 5.251 4.120 -0.010 0.000 0.310 31 V C -0.448 175.628 176.094 -0.030 0.000 1.158 31 V CA -0.420 61.956 62.300 0.127 0.000 1.029 31 V CB 1.764 33.666 31.823 0.132 0.000 1.057 31 V HN 0.893 nan 8.190 nan 0.000 0.436 32 G N -0.557 108.201 108.800 -0.070 0.000 2.975 32 G HA2 0.667 4.621 3.960 -0.010 0.000 0.291 32 G HA3 0.667 4.621 3.960 -0.010 0.000 0.291 32 G C 0.694 175.571 174.900 -0.038 0.000 1.334 32 G CA -0.119 44.921 45.100 -0.100 0.000 0.843 32 G HN 1.567 nan 8.290 nan 0.000 0.548 33 A N -0.793 122.047 122.820 0.032 0.000 2.093 33 A HA 0.028 4.342 4.320 -0.010 0.000 0.222 33 A C 2.514 180.079 177.584 -0.032 0.000 1.162 33 A CA 2.753 54.808 52.037 0.030 0.000 0.655 33 A CB -1.050 18.010 19.000 0.101 0.000 0.805 33 A HN 1.469 nan 8.150 nan 0.000 0.461 34 G N 0.958 109.728 108.800 -0.049 0.000 2.440 34 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.218 34 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.218 34 G C 1.466 176.308 174.900 -0.097 0.000 1.154 34 G CA 1.201 46.252 45.100 -0.081 0.000 0.767 34 G HN 1.013 nan 8.290 nan 0.000 0.552 35 I N -1.612 118.868 120.570 -0.151 0.000 3.001 35 I HA 0.100 4.265 4.170 -0.010 0.000 0.268 35 I C 1.582 177.706 176.117 0.013 0.000 1.267 35 I CA 1.278 62.470 61.300 -0.181 0.000 1.472 35 I CB 0.148 37.938 38.000 -0.351 0.000 1.089 35 I HN -0.009 nan 8.210 nan 0.000 0.468 36 S N -0.096 115.642 115.700 0.063 0.000 2.539 36 S HA 0.060 4.524 4.470 -0.010 0.000 0.221 36 S C 1.598 176.198 174.600 -0.000 0.000 0.987 36 S CA 0.329 58.597 58.200 0.114 0.000 0.929 36 S CB 0.261 63.480 63.200 0.033 0.000 0.832 36 S HN 0.472 nan 8.310 nan 0.000 0.492 37 T N 3.037 117.590 114.554 -0.002 0.000 2.720 37 T HA -0.125 4.219 4.350 -0.010 0.000 0.268 37 T C 2.138 176.854 174.700 0.027 0.000 1.037 37 T CA 1.952 64.048 62.100 -0.008 0.000 1.144 37 T CB -0.353 68.529 68.868 0.023 0.000 0.864 37 T HN 0.639 nan 8.240 nan 0.000 0.444 38 S N -0.256 115.488 115.700 0.072 0.000 2.481 38 S HA -0.050 4.414 4.470 -0.010 0.000 0.231 38 S C 2.103 176.751 174.600 0.080 0.000 0.996 38 S CA 0.701 58.947 58.200 0.077 0.000 0.942 38 S CB -0.865 62.397 63.200 0.103 0.000 0.768 38 S HN 0.618 nan 8.310 nan 0.000 0.520 39 C N 1.243 120.586 119.300 0.072 0.000 2.522 39 C HA 0.538 4.992 4.460 -0.010 0.000 0.271 39 C C 2.031 177.078 174.990 0.094 0.000 1.425 39 C CA -0.071 59.000 59.018 0.088 0.000 1.751 39 C CB -1.386 26.380 27.740 0.043 0.000 1.775 39 C HN 0.862 nan 8.230 nan 0.000 0.557 40 G N 0.669 109.479 108.800 0.018 0.000 2.134 40 G HA2 -0.198 3.757 3.960 -0.010 0.000 0.209 40 G HA3 -0.198 3.757 3.960 -0.010 0.000 0.209 40 G C -0.210 174.604 174.900 -0.143 0.000 0.993 40 G CA -0.344 44.777 45.100 0.035 0.000 0.669 40 G HN 0.536 nan 8.290 nan 0.000 0.519 41 I N 1.717 122.104 120.570 -0.305 0.000 2.354 41 I HA 0.309 4.474 4.170 -0.010 0.000 0.286 41 I C -2.054 173.906 176.117 -0.261 0.000 1.007 41 I CA -2.449 58.596 61.300 -0.426 0.000 1.167 41 I CB 1.873 39.512 38.000 -0.601 0.000 1.320 41 I HN -0.137 nan 8.210 nan 0.000 0.458 42 P HA 0.038 nan 4.420 nan 0.000 0.269 42 P C -0.894 176.218 177.300 -0.312 0.000 1.209 42 P CA -0.200 62.782 63.100 -0.196 0.000 0.776 42 P CB 0.445 32.050 31.700 -0.160 0.000 0.876 43 D N 0.965 121.218 120.400 -0.244 0.000 2.403 43 D HA 0.113 4.747 4.640 -0.010 0.000 0.278 43 D C 0.534 176.557 176.300 -0.462 0.000 1.230 43 D CA 0.121 53.931 54.000 -0.316 0.000 1.062 43 D CB -0.275 40.477 40.800 -0.082 0.000 1.119 43 D HN 0.231 nan 8.370 nan 0.000 0.557 44 F N -1.578 118.306 119.950 -0.110 0.000 2.437 44 F HA 0.320 4.839 4.527 -0.013 0.000 0.288 44 F C 2.284 178.061 175.800 -0.039 0.000 1.085 44 F CA 0.113 57.983 58.000 -0.217 0.000 1.430 44 F CB 0.124 38.955 39.000 -0.281 0.000 1.120 44 F HN 0.001 nan 8.300 nan 0.000 0.556 45 R N -0.596 120.057 120.500 0.255 0.000 2.437 45 R HA 0.244 4.578 4.340 -0.010 0.000 0.257 45 R C 0.242 176.705 176.300 0.273 0.000 0.927 45 R CA -0.072 56.195 56.100 0.279 0.000 1.078 45 R CB 0.413 30.868 30.300 0.259 0.000 1.161 45 R HN -0.050 nan 8.270 nan 0.000 0.529 46 S N 3.160 118.966 115.700 0.176 0.000 2.537 46 S HA 0.090 4.554 4.470 -0.010 0.000 0.286 46 S C -2.290 172.360 174.600 0.084 0.000 1.299 46 S CA -0.751 57.511 58.200 0.104 0.000 1.067 46 S CB 0.558 63.786 63.200 0.047 0.000 0.864 46 S HN -0.031 nan 8.310 nan 0.000 0.494 47 P HA 0.014 nan 4.420 nan 0.000 0.261 47 P C 1.197 178.366 177.300 -0.219 0.000 1.165 47 P CA 1.321 64.291 63.100 -0.216 0.000 0.759 47 P CB 0.028 31.656 31.700 -0.120 0.000 0.772 48 G N 3.124 111.680 108.800 -0.406 0.000 2.934 48 G HA2 -0.403 3.551 3.960 -0.010 0.000 0.231 48 G HA3 -0.403 3.551 3.960 -0.010 0.000 0.231 48 G C 1.312 176.199 174.900 -0.021 0.000 1.235 48 G CA 1.202 46.200 45.100 -0.171 0.000 0.812 48 G HN 0.637 nan 8.290 nan 0.000 0.521 49 T N 0.153 114.708 114.554 0.003 0.000 3.067 49 T HA 0.472 4.816 4.350 -0.010 0.000 0.257 49 T C 1.622 176.355 174.700 0.055 0.000 1.105 49 T CA 1.246 63.364 62.100 0.031 0.000 1.104 49 T CB -0.059 68.817 68.868 0.013 0.000 0.925 49 T HN 1.565 nan 8.240 nan 0.000 0.498 50 G N 1.490 110.374 108.800 0.141 0.000 2.630 50 G HA2 0.359 4.313 3.960 -0.010 0.000 0.236 50 G HA3 0.359 4.313 3.960 -0.010 0.000 0.236 50 G C 0.762 175.689 174.900 0.045 0.000 1.248 50 G CA -0.277 44.893 45.100 0.116 0.000 0.844 50 G HN 0.302 nan 8.290 nan 0.000 0.588 51 L N 1.402 122.543 121.223 -0.136 0.000 2.046 51 L HA -0.068 4.266 4.340 -0.010 0.000 0.208 51 L C 2.435 179.280 176.870 -0.042 0.000 1.077 51 L CA 1.641 56.384 54.840 -0.161 0.000 0.747 51 L CB -0.742 41.103 42.059 -0.356 0.000 0.896 51 L HN 0.709 nan 8.230 nan 0.000 0.432 52 Y N -1.618 118.670 120.300 -0.019 0.000 2.569 52 Y HA -0.176 4.366 4.550 -0.014 0.000 0.293 52 Y C 1.716 177.450 175.900 -0.277 0.000 1.144 52 Y CA 0.422 58.432 58.100 -0.150 0.000 1.321 52 Y CB -0.108 38.249 38.460 -0.172 0.000 0.982 52 Y HN 0.360 nan 8.280 nan 0.000 0.558 53 H N -1.211 117.951 119.070 0.153 0.000 2.586 53 H HA 0.181 4.737 4.556 -0.000 0.000 0.273 53 H C 0.294 175.653 175.328 0.051 0.000 0.997 53 H CA 0.275 56.374 56.048 0.085 0.000 1.177 53 H CB 0.293 30.093 29.762 0.064 0.000 1.471 53 H HN 0.429 nan 8.280 nan 0.000 0.538 54 N N 0.726 119.496 118.700 0.117 0.000 2.365 54 N HA 0.130 4.865 4.740 -0.010 0.000 0.257 54 N C 0.345 175.882 175.510 0.045 0.000 1.287 54 N CA 0.109 53.203 53.050 0.073 0.000 0.882 54 N CB 1.244 39.766 38.487 0.057 0.000 1.250 54 N HN 0.215 nan 8.380 nan 0.000 0.507 55 L N 0.361 121.606 121.223 0.037 0.000 2.872 55 L HA 0.364 4.699 4.340 -0.010 0.000 0.245 55 L C 1.993 178.866 176.870 0.006 0.000 1.211 55 L CA -0.072 54.776 54.840 0.014 0.000 1.013 55 L CB 0.161 42.214 42.059 -0.011 0.000 1.326 55 L HN 0.024 nan 8.230 nan 0.000 0.525 56 A N 1.771 124.601 122.820 0.018 0.000 1.917 56 A HA -0.257 4.057 4.320 -0.010 0.000 0.219 56 A C 2.448 180.042 177.584 0.015 0.000 1.182 56 A CA 2.217 54.263 52.037 0.014 0.000 0.633 56 A CB -0.410 18.605 19.000 0.024 0.000 0.819 56 A HN 0.657 nan 8.150 nan 0.000 0.448 57 R N -0.100 120.414 120.500 0.023 0.000 2.120 57 R HA -0.012 4.323 4.340 -0.010 0.000 0.234 57 R C 1.487 177.808 176.300 0.035 0.000 1.123 57 R CA 1.699 57.817 56.100 0.028 0.000 0.975 57 R CB -0.783 29.536 30.300 0.032 0.000 0.866 57 R HN 0.454 nan 8.270 nan 0.000 0.446 58 L N 1.034 122.276 121.223 0.032 0.000 2.622 58 L HA 0.080 4.414 4.340 -0.010 0.000 0.233 58 L C 0.066 176.960 176.870 0.039 0.000 1.156 58 L CA 0.326 55.194 54.840 0.047 0.000 0.866 58 L CB -0.558 41.525 42.059 0.038 0.000 0.980 58 L HN 0.188 nan 8.230 nan 0.000 0.448 59 K N 1.467 121.877 120.400 0.017 0.000 4.418 59 K HA -0.173 4.141 4.320 -0.010 0.000 0.285 59 K C -0.678 175.917 176.600 -0.009 0.000 0.874 59 K CA 0.348 56.643 56.287 0.013 0.000 0.844 59 K CB -1.328 31.195 32.500 0.039 0.000 1.691 59 K HN 0.281 nan 8.250 nan 0.000 0.433 60 L N 0.900 122.066 121.223 -0.095 0.000 2.352 60 L HA 0.317 4.651 4.340 -0.010 0.000 0.269 60 L C -0.948 175.791 176.870 -0.218 0.000 1.034 60 L CA -2.241 52.445 54.840 -0.257 0.000 0.806 60 L CB 0.893 42.687 42.059 -0.441 0.000 1.244 60 L HN 0.050 nan 8.230 nan 0.000 0.447 61 P HA -0.049 nan 4.420 nan 0.000 0.219 61 P C -1.221 176.119 177.300 0.066 0.000 1.150 61 P CA 1.094 64.178 63.100 -0.027 0.000 0.814 61 P CB 0.130 31.892 31.700 0.104 0.000 0.787 62 Y N -7.775 112.349 120.300 -0.294 0.000 2.558 62 Y HA 0.491 5.033 4.550 -0.013 0.000 0.333 62 Y C -2.517 173.173 175.900 -0.350 0.000 1.125 62 Y CA -2.822 55.108 58.100 -0.284 0.000 1.039 62 Y CB -0.037 38.255 38.460 -0.280 0.000 1.331 62 Y HN -0.341 nan 8.280 nan 0.000 0.456 63 P HA -0.251 nan 4.420 nan 0.000 0.214 63 P C 1.001 177.965 177.300 -0.560 0.000 1.169 63 P CA 2.568 65.447 63.100 -0.367 0.000 0.908 63 P CB 0.210 31.695 31.700 -0.358 0.000 0.791 64 E N -0.327 119.445 120.200 -0.713 0.000 2.515 64 E HA -0.039 4.305 4.350 -0.010 0.000 0.201 64 E C 1.651 178.003 176.600 -0.414 0.000 1.071 64 E CA 0.899 56.959 56.400 -0.566 0.000 0.880 64 E CB -0.835 28.556 29.700 -0.514 0.000 0.828 64 E HN 0.203 nan 8.360 nan 0.000 0.540 65 A N 1.976 124.250 122.820 -0.909 0.000 1.972 65 A HA -0.114 4.201 4.320 -0.010 0.000 0.219 65 A C 2.512 179.771 177.584 -0.542 0.000 1.169 65 A CA 1.442 52.793 52.037 -1.144 0.000 0.635 65 A CB -0.755 16.986 19.000 -2.099 0.000 0.810 65 A HN 0.253 nan 8.150 nan 0.000 0.446 66 V N -3.982 115.615 119.914 -0.529 0.000 2.720 66 V HA -0.089 4.026 4.120 -0.010 0.000 0.256 66 V C 1.445 177.248 176.094 -0.485 0.000 1.082 66 V CA 1.317 63.411 62.300 -0.343 0.000 1.101 66 V CB -1.279 30.226 31.823 -0.531 0.000 0.693 66 V HN 0.515 nan 8.190 nan 0.000 0.479 67 F N 0.451 120.097 119.950 -0.506 0.000 2.908 67 F HA 0.494 5.016 4.527 -0.009 0.000 0.328 67 F C 0.383 175.773 175.800 -0.685 0.000 1.211 67 F CA -0.730 56.522 58.000 -1.246 0.000 1.291 67 F CB 0.564 39.128 39.000 -0.726 0.000 0.962 67 F HN 0.099 nan 8.300 nan 0.000 0.505 68 D N 1.099 121.445 120.400 -0.091 0.000 2.502 68 D HA 0.182 4.816 4.640 -0.010 0.000 0.249 68 D C 1.040 177.589 176.300 0.415 0.000 1.092 68 D CA -0.221 53.952 54.000 0.288 0.000 0.839 68 D CB 2.580 43.569 40.800 0.315 0.000 1.264 68 D HN 0.106 nan 8.370 nan 0.000 0.511 69 V N 1.573 121.748 119.914 0.435 0.000 2.490 69 V HA -0.141 3.974 4.120 -0.010 0.000 0.250 69 V C 1.451 177.742 176.094 0.328 0.000 1.061 69 V CA 1.338 63.878 62.300 0.400 0.000 1.064 69 V CB -0.345 31.617 31.823 0.232 0.000 0.670 69 V HN 0.444 nan 8.190 nan 0.000 0.461 70 D N 0.127 120.696 120.400 0.281 0.000 2.117 70 D HA -0.166 4.469 4.640 -0.010 0.000 0.197 70 D C 1.892 178.335 176.300 0.239 0.000 0.987 70 D CA 1.887 56.021 54.000 0.223 0.000 0.829 70 D CB -0.250 40.676 40.800 0.211 0.000 0.961 70 D HN 0.591 nan 8.370 nan 0.000 0.460 71 F N 0.577 120.628 119.950 0.167 0.000 2.206 71 F HA -0.079 4.445 4.527 -0.005 0.000 0.298 71 F C 2.042 177.917 175.800 0.126 0.000 1.090 71 F CA 0.519 58.586 58.000 0.111 0.000 1.323 71 F CB -0.295 38.722 39.000 0.028 0.000 1.028 71 F HN -0.192 nan 8.300 nan 0.000 0.492 72 F N 1.583 121.585 119.950 0.086 0.000 2.134 72 F HA -0.206 4.315 4.527 -0.010 0.000 0.299 72 F C 2.750 178.502 175.800 -0.081 0.000 1.097 72 F CA 2.063 60.081 58.000 0.030 0.000 1.264 72 F CB -0.932 38.203 39.000 0.225 0.000 1.001 72 F HN 0.168 nan 8.300 nan 0.000 0.479 73 Q N 0.434 120.203 119.800 -0.051 0.000 2.291 73 Q HA -0.172 4.162 4.340 -0.010 0.000 0.206 73 Q C 1.765 177.624 176.000 -0.235 0.000 0.976 73 Q CA 2.076 57.788 55.803 -0.151 0.000 0.875 73 Q CB -0.582 28.160 28.738 0.006 0.000 0.927 73 Q HN 0.550 nan 8.270 nan 0.000 0.450 74 S N -1.390 114.152 115.700 -0.264 0.000 2.502 74 S HA 0.105 4.569 4.470 -0.010 0.000 0.215 74 S C -0.099 174.267 174.600 -0.391 0.000 1.009 74 S CA 0.278 58.319 58.200 -0.266 0.000 0.908 74 S CB 0.512 63.600 63.200 -0.186 0.000 0.801 74 S HN 0.300 nan 8.310 nan 0.000 0.505 75 D N 1.024 121.070 120.400 -0.591 0.000 2.362 75 D HA 0.270 4.905 4.640 -0.010 0.000 0.228 75 D C -2.606 173.331 176.300 -0.606 0.000 1.326 75 D CA -1.145 52.494 54.000 -0.603 0.000 0.927 75 D CB 1.698 42.119 40.800 -0.633 0.000 1.501 75 D HN -0.011 nan 8.370 nan 0.000 0.519 76 P HA 0.016 nan 4.420 nan 0.000 0.240 76 P C 1.808 179.082 177.300 -0.043 0.000 1.190 76 P CA -0.159 62.619 63.100 -0.536 0.000 0.781 76 P CB 0.737 31.741 31.700 -1.160 0.000 0.931 77 L N 0.494 121.595 121.223 -0.204 0.000 2.013 77 L HA -0.104 4.230 4.340 -0.010 0.000 0.212 77 L C -0.579 176.494 176.870 0.338 0.000 1.073 77 L CA 2.518 57.467 54.840 0.180 0.000 0.753 77 L CB -1.788 40.392 42.059 0.202 0.000 0.890 77 L HN 0.030 nan 8.230 nan 0.000 0.432 78 P HA -0.246 nan 4.420 nan 0.000 0.215 78 P C 1.403 178.966 177.300 0.439 0.000 1.157 78 P CA 1.529 64.842 63.100 0.355 0.000 0.874 78 P CB -0.149 31.805 31.700 0.425 0.000 0.790 79 F N -1.083 119.131 119.950 0.440 0.000 2.075 79 F HA -0.210 4.310 4.527 -0.011 0.000 0.297 79 F C 2.131 178.230 175.800 0.498 0.000 1.113 79 F CA 1.361 59.645 58.000 0.473 0.000 1.218 79 F CB -1.249 38.118 39.000 0.612 0.000 0.984 79 F HN -0.146 nan 8.300 nan 0.000 0.472 80 Y N 0.817 121.333 120.300 0.360 0.000 2.102 80 Y HA -0.297 4.247 4.550 -0.010 0.000 0.280 80 Y C 2.759 178.725 175.900 0.111 0.000 1.178 80 Y CA 2.381 60.615 58.100 0.223 0.000 1.146 80 Y CB -1.390 37.282 38.460 0.353 0.000 0.968 80 Y HN 0.036 nan 8.280 nan 0.000 0.504 81 T N 0.294 115.041 114.554 0.321 0.000 2.803 81 T HA -0.180 4.164 4.350 -0.010 0.000 0.269 81 T C 2.013 176.791 174.700 0.130 0.000 1.052 81 T CA 1.269 63.489 62.100 0.199 0.000 1.136 81 T CB -0.353 68.626 68.868 0.185 0.000 0.864 81 T HN 0.270 nan 8.240 nan 0.000 0.467 82 L N 0.210 121.501 121.223 0.114 0.000 2.200 82 L HA 0.152 4.487 4.340 -0.010 0.000 0.200 82 L C 2.905 179.798 176.870 0.037 0.000 1.072 82 L CA 0.962 55.858 54.840 0.093 0.000 0.787 82 L CB -0.792 41.362 42.059 0.158 0.000 0.957 82 L HN 0.252 nan 8.230 nan 0.000 0.459 83 A N 0.866 123.577 122.820 -0.182 0.000 1.969 83 A HA -0.366 3.949 4.320 -0.010 0.000 0.223 83 A C 2.102 179.781 177.584 0.158 0.000 1.218 83 A CA 2.596 54.514 52.037 -0.199 0.000 0.667 83 A CB -0.684 18.034 19.000 -0.471 0.000 0.826 83 A HN 0.493 nan 8.150 nan 0.000 0.472 84 K N -0.244 120.233 120.400 0.128 0.000 2.052 84 K HA -0.248 4.066 4.320 -0.010 0.000 0.215 84 K C 1.645 178.335 176.600 0.149 0.000 1.053 84 K CA 1.933 58.292 56.287 0.121 0.000 0.934 84 K CB -0.404 32.127 32.500 0.052 0.000 0.717 84 K HN 0.916 nan 8.250 nan 0.000 0.450 85 E N 0.839 121.111 120.200 0.119 0.000 2.494 85 E HA -0.016 4.329 4.350 -0.010 0.000 0.193 85 E C 1.434 178.107 176.600 0.121 0.000 1.074 85 E CA 0.176 56.644 56.400 0.112 0.000 0.867 85 E CB -0.051 29.706 29.700 0.095 0.000 0.924 85 E HN 0.302 nan 8.360 nan 0.000 0.502 86 L N -0.108 121.180 121.223 0.108 0.000 2.416 86 L HA 0.139 4.473 4.340 -0.010 0.000 0.216 86 L C 0.305 177.036 176.870 -0.232 0.000 1.098 86 L CA -0.244 54.616 54.840 0.034 0.000 0.840 86 L CB -0.063 42.102 42.059 0.178 0.000 0.981 86 L HN 0.110 nan 8.230 nan 0.000 0.462 87 Y N 1.641 121.667 120.300 -0.457 0.000 2.712 87 Y HA 0.028 4.573 4.550 -0.009 0.000 0.333 87 Y C -1.576 174.167 175.900 -0.262 0.000 1.225 87 Y CA -1.808 55.895 58.100 -0.662 0.000 1.499 87 Y CB -0.569 37.598 38.460 -0.489 0.000 1.288 87 Y HN -0.030 nan 8.280 nan 0.000 0.575 88 P HA 0.252 nan 4.420 nan 0.000 0.273 88 P C 0.518 177.854 177.300 0.059 0.000 1.250 88 P CA 0.649 63.774 63.100 0.042 0.000 0.793 88 P CB 0.648 32.370 31.700 0.037 0.000 1.011 89 G N 0.083 108.927 108.800 0.074 0.000 2.168 89 G HA2 -0.208 3.747 3.960 -0.010 0.000 0.197 89 G HA3 -0.208 3.747 3.960 -0.010 0.000 0.197 89 G C 0.493 175.353 174.900 -0.067 0.000 0.997 89 G CA -0.045 45.063 45.100 0.012 0.000 0.658 89 G HN 0.594 nan 8.290 nan 0.000 0.513 90 N N -0.774 117.840 118.700 -0.143 0.000 2.184 90 N HA 0.421 5.155 4.740 -0.010 0.000 0.206 90 N C -0.566 174.396 175.510 -0.914 0.000 1.151 90 N CA -0.089 52.634 53.050 -0.545 0.000 0.878 90 N CB 0.548 38.584 38.487 -0.751 0.000 1.014 90 N HN 0.308 nan 8.380 nan 0.000 0.512 91 F N 0.701 120.631 119.950 -0.034 0.000 2.603 91 F HA 0.481 5.003 4.527 -0.008 0.000 0.317 91 F C -0.150 175.622 175.800 -0.047 0.000 1.066 91 F CA -1.262 56.717 58.000 -0.035 0.000 0.941 91 F CB 1.163 40.138 39.000 -0.041 0.000 1.291 91 F HN -0.266 nan 8.300 nan 0.000 0.472 92 R N 0.515 121.104 120.500 0.148 0.000 2.532 92 R HA 0.662 4.996 4.340 -0.010 0.000 0.295 92 R C -2.990 173.326 176.300 0.026 0.000 0.968 92 R CA -1.941 54.204 56.100 0.076 0.000 0.916 92 R CB 0.643 31.000 30.300 0.094 0.000 1.124 92 R HN 0.214 nan 8.270 nan 0.000 0.463 93 P HA -0.104 nan 4.420 nan 0.000 0.269 93 P C -0.346 176.942 177.300 -0.020 0.000 1.211 93 P CA 0.137 63.033 63.100 -0.340 0.000 0.781 93 P CB 0.579 31.842 31.700 -0.729 0.000 0.877 94 S N 0.407 116.239 115.700 0.220 0.000 2.722 94 S HA 0.329 4.793 4.470 -0.010 0.000 0.292 94 S C 1.022 175.832 174.600 0.350 0.000 1.135 94 S CA -0.590 57.810 58.200 0.333 0.000 1.003 94 S CB 1.207 64.643 63.200 0.394 0.000 1.067 94 S HN 0.266 nan 8.310 nan 0.000 0.546 95 K N -0.389 120.235 120.400 0.374 0.000 2.063 95 K HA -0.106 4.208 4.320 -0.010 0.000 0.208 95 K C 1.714 178.579 176.600 0.442 0.000 1.048 95 K CA 1.653 58.216 56.287 0.459 0.000 0.928 95 K CB -0.493 32.268 32.500 0.436 0.000 0.713 95 K HN 0.643 nan 8.250 nan 0.000 0.442 96 F N 1.620 121.694 119.950 0.206 0.000 2.095 96 F HA -0.254 4.269 4.527 -0.007 0.000 0.298 96 F C 1.991 177.768 175.800 -0.038 0.000 1.104 96 F CA 1.807 59.844 58.000 0.062 0.000 1.232 96 F CB -0.403 38.568 39.000 -0.048 0.000 0.987 96 F HN 0.129 nan 8.300 nan 0.000 0.475 97 H N -1.752 117.291 119.070 -0.045 0.000 2.289 97 H HA -0.224 4.327 4.556 -0.010 0.000 0.296 97 H C 2.049 177.191 175.328 -0.310 0.000 1.091 97 H CA 2.716 58.614 56.048 -0.250 0.000 1.274 97 H CB -0.794 28.800 29.762 -0.280 0.000 1.364 97 H HN 0.363 nan 8.280 nan 0.000 0.490 98 Y N -0.044 120.320 120.300 0.106 0.000 2.403 98 Y HA -0.187 4.358 4.550 -0.009 0.000 0.291 98 Y C 2.535 178.542 175.900 0.178 0.000 1.143 98 Y CA 0.164 58.316 58.100 0.087 0.000 1.257 98 Y CB 0.047 38.507 38.460 -0.001 0.000 0.984 98 Y HN 0.280 nan 8.280 nan 0.000 0.550 99 L N 0.112 121.473 121.223 0.229 0.000 2.201 99 L HA -0.191 4.144 4.340 -0.010 0.000 0.212 99 L C 1.700 178.458 176.870 -0.188 0.000 1.105 99 L CA 1.660 56.532 54.840 0.053 0.000 0.775 99 L CB -0.554 41.297 42.059 -0.347 0.000 0.913 99 L HN 0.375 nan 8.230 nan 0.000 0.440 100 L N -0.054 120.910 121.223 -0.431 0.000 2.072 100 L HA -0.203 4.131 4.340 -0.010 0.000 0.205 100 L C 2.597 179.431 176.870 -0.060 0.000 1.079 100 L CA 1.017 55.582 54.840 -0.458 0.000 0.752 100 L CB -0.564 41.184 42.059 -0.519 0.000 0.906 100 L HN 0.188 nan 8.230 nan 0.000 0.436 101 K N 0.962 121.376 120.400 0.023 0.000 2.032 101 K HA -0.227 4.087 4.320 -0.010 0.000 0.209 101 K C 1.991 178.682 176.600 0.153 0.000 1.048 101 K CA 1.642 57.989 56.287 0.100 0.000 0.927 101 K CB -0.676 31.920 32.500 0.160 0.000 0.712 101 K HN 0.053 nan 8.250 nan 0.000 0.441 102 L N 0.080 121.447 121.223 0.242 0.000 1.990 102 L HA -0.093 4.241 4.340 -0.010 0.000 0.213 102 L C 2.014 179.012 176.870 0.213 0.000 1.072 102 L CA 1.846 56.833 54.840 0.245 0.000 0.755 102 L CB -0.902 41.416 42.059 0.431 0.000 0.889 102 L HN 0.201 nan 8.230 nan 0.000 0.432 103 F N -0.045 119.964 119.950 0.097 0.000 2.202 103 F HA -0.233 4.289 4.527 -0.008 0.000 0.301 103 F C 2.729 178.579 175.800 0.083 0.000 1.082 103 F CA 1.774 59.870 58.000 0.160 0.000 1.313 103 F CB -0.704 38.424 39.000 0.214 0.000 1.024 103 F HN 0.362 nan 8.300 nan 0.000 0.495 104 Q N 0.237 120.165 119.800 0.214 0.000 2.020 104 Q HA -0.186 4.148 4.340 -0.010 0.000 0.198 104 Q C 1.770 177.797 176.000 0.043 0.000 0.974 104 Q CA 1.783 57.655 55.803 0.115 0.000 0.829 104 Q CB -0.107 28.679 28.738 0.079 0.000 0.894 104 Q HN 0.212 nan 8.270 nan 0.000 0.433 105 D N 0.610 121.016 120.400 0.010 0.000 2.158 105 D HA -0.160 4.474 4.640 -0.010 0.000 0.197 105 D C 1.263 177.496 176.300 -0.112 0.000 0.995 105 D CA 1.116 55.085 54.000 -0.051 0.000 0.846 105 D CB -0.047 40.710 40.800 -0.073 0.000 0.941 105 D HN 0.131 nan 8.370 nan 0.000 0.456 106 K N 0.847 121.137 120.400 -0.182 0.000 2.551 106 K HA -0.041 4.274 4.320 -0.010 0.000 0.192 106 K C -0.109 176.442 176.600 -0.081 0.000 1.027 106 K CA 0.090 56.227 56.287 -0.251 0.000 1.059 106 K CB -0.205 31.972 32.500 -0.537 0.000 0.831 106 K HN 0.108 nan 8.250 nan 0.000 0.508 107 D N -0.013 120.378 120.400 -0.015 0.000 2.708 107 D HA -0.169 4.465 4.640 -0.010 0.000 0.236 107 D C -0.112 176.244 176.300 0.093 0.000 1.146 107 D CA 0.417 54.442 54.000 0.041 0.000 0.662 107 D CB -1.042 39.774 40.800 0.028 0.000 1.059 107 D HN 0.019 nan 8.370 nan 0.000 0.428 108 V N 0.437 120.431 119.914 0.134 0.000 3.330 108 V HA 0.258 4.372 4.120 -0.010 0.000 0.309 108 V C 0.211 176.518 176.094 0.356 0.000 1.481 108 V CA -0.412 62.017 62.300 0.214 0.000 1.068 108 V CB 0.572 32.487 31.823 0.154 0.000 0.935 108 V HN 0.443 nan 8.190 nan 0.000 0.453 109 L N 1.313 122.730 121.223 0.323 0.000 2.280 109 L HA 0.471 4.806 4.340 -0.010 0.000 0.287 109 L C 0.997 177.991 176.870 0.207 0.000 1.023 109 L CA -0.084 54.974 54.840 0.363 0.000 0.819 109 L CB 1.611 43.858 42.059 0.313 0.000 1.212 109 L HN 0.106 nan 8.230 nan 0.000 0.420 110 K N 4.572 125.083 120.400 0.185 0.000 2.067 110 K HA 0.076 4.391 4.320 -0.010 0.000 0.203 110 K C 0.263 176.848 176.600 -0.026 0.000 1.048 110 K CA 1.018 57.281 56.287 -0.039 0.000 0.954 110 K CB 0.294 32.652 32.500 -0.237 0.000 0.737 110 K HN 0.615 nan 8.250 nan 0.000 0.444 111 R N -1.702 118.868 120.500 0.116 0.000 2.709 111 R HA 0.437 4.771 4.340 -0.010 0.000 0.270 111 R C -2.041 174.398 176.300 0.232 0.000 1.038 111 R CA -0.521 55.636 56.100 0.097 0.000 0.872 111 R CB 1.851 32.190 30.300 0.064 0.000 1.259 111 R HN -0.118 nan 8.270 nan 0.000 0.473 112 V N 3.815 123.803 119.914 0.125 0.000 2.357 112 V HA 0.410 4.524 4.120 -0.010 0.000 0.281 112 V C -1.216 174.969 176.094 0.153 0.000 1.015 112 V CA -0.673 61.758 62.300 0.219 0.000 0.827 112 V CB 1.113 33.002 31.823 0.111 0.000 1.018 112 V HN 0.620 nan 8.190 nan 0.000 0.432 113 Y N 2.482 122.925 120.300 0.239 0.000 2.365 113 Y HA 0.530 5.074 4.550 -0.010 0.000 0.340 113 Y C 0.857 176.926 175.900 0.282 0.000 1.016 113 Y CA 0.213 58.485 58.100 0.286 0.000 1.196 113 Y CB 1.623 40.262 38.460 0.299 0.000 1.167 113 Y HN 0.550 nan 8.280 nan 0.000 0.509 114 T N 2.936 117.615 114.554 0.209 0.000 2.863 114 T HA 0.280 4.624 4.350 -0.010 0.000 0.285 114 T C 0.317 174.826 174.700 -0.319 0.000 1.009 114 T CA -0.575 61.519 62.100 -0.010 0.000 0.989 114 T CB 1.184 70.060 68.868 0.013 0.000 1.004 114 T HN 0.777 nan 8.240 nan 0.000 0.455 115 Q N 1.917 121.391 119.800 -0.543 0.000 2.282 115 Q HA 0.222 4.556 4.340 -0.010 0.000 0.206 115 Q C 0.167 176.000 176.000 -0.278 0.000 0.878 115 Q CA -0.287 55.057 55.803 -0.765 0.000 0.944 115 Q CB 0.379 28.528 28.738 -0.981 0.000 1.100 115 Q HN 0.498 nan 8.270 nan 0.000 0.509 116 N N 1.381 119.992 118.700 -0.148 0.000 2.467 116 N HA 0.143 4.877 4.740 -0.010 0.000 0.262 116 N C 0.568 176.059 175.510 -0.031 0.000 1.234 116 N CA 0.157 53.189 53.050 -0.030 0.000 0.952 116 N CB 0.853 39.347 38.487 0.012 0.000 1.158 116 N HN 0.211 nan 8.380 nan 0.000 0.463 117 I N -2.543 118.031 120.570 0.006 0.000 3.817 117 I HA 0.271 4.436 4.170 -0.010 0.000 0.325 117 I C -0.010 176.150 176.117 0.072 0.000 1.550 117 I CA -0.381 60.934 61.300 0.024 0.000 1.100 117 I CB 0.132 38.140 38.000 0.014 0.000 1.216 117 I HN 0.184 nan 8.210 nan 0.000 0.481 118 D N 0.223 120.638 120.400 0.026 0.000 2.349 118 D HA -0.090 4.544 4.640 -0.010 0.000 0.215 118 D C 1.296 177.599 176.300 0.006 0.000 1.016 118 D CA 1.199 55.204 54.000 0.008 0.000 0.870 118 D CB -0.345 40.422 40.800 -0.054 0.000 0.917 118 D HN 0.504 nan 8.370 nan 0.000 0.524 119 T N -2.531 112.028 114.554 0.009 0.000 4.242 119 T HA -0.308 4.036 4.350 -0.010 0.000 0.327 119 T C 0.992 175.662 174.700 -0.049 0.000 0.837 119 T CA 1.177 63.276 62.100 -0.001 0.000 1.949 119 T CB -2.538 66.343 68.868 0.022 0.000 1.943 119 T HN 0.414 nan 8.240 nan 0.000 0.863 120 L N 0.451 121.610 121.223 -0.107 0.000 2.291 120 L HA -0.025 4.309 4.340 -0.010 0.000 0.214 120 L C 2.909 179.610 176.870 -0.282 0.000 1.120 120 L CA 1.602 56.261 54.840 -0.301 0.000 0.799 120 L CB -0.413 41.270 42.059 -0.626 0.000 0.925 120 L HN 0.548 nan 8.230 nan 0.000 0.446 121 E N 0.466 120.641 120.200 -0.041 0.000 2.107 121 E HA -0.253 4.091 4.350 -0.010 0.000 0.191 121 E C 2.064 178.639 176.600 -0.041 0.000 0.982 121 E CA 0.828 57.249 56.400 0.035 0.000 0.809 121 E CB -0.282 29.461 29.700 0.072 0.000 0.756 121 E HN 0.370 nan 8.360 nan 0.000 0.459 122 R N 1.193 121.671 120.500 -0.037 0.000 2.070 122 R HA -0.089 4.245 4.340 -0.010 0.000 0.233 122 R C 2.500 178.776 176.300 -0.039 0.000 1.137 122 R CA 1.720 57.804 56.100 -0.027 0.000 0.945 122 R CB -0.193 30.099 30.300 -0.012 0.000 0.845 122 R HN 0.162 nan 8.270 nan 0.000 0.430 123 Q N -0.918 118.844 119.800 -0.064 0.000 2.376 123 Q HA -0.140 4.194 4.340 -0.010 0.000 0.211 123 Q C 1.574 177.533 176.000 -0.069 0.000 0.986 123 Q CA 1.318 57.085 55.803 -0.060 0.000 0.886 123 Q CB 0.012 28.702 28.738 -0.080 0.000 0.927 123 Q HN 0.462 nan 8.270 nan 0.000 0.457 124 A N -0.831 121.904 122.820 -0.142 0.000 2.178 124 A HA 0.294 4.608 4.320 -0.010 0.000 0.211 124 A C 1.476 179.082 177.584 0.037 0.000 1.157 124 A CA 0.927 52.854 52.037 -0.184 0.000 0.780 124 A CB 0.262 18.993 19.000 -0.448 0.000 0.828 124 A HN 0.436 nan 8.150 nan 0.000 0.476 125 G N -1.859 106.952 108.800 0.018 0.000 2.205 125 G HA2 -0.142 3.813 3.960 -0.010 0.000 0.180 125 G HA3 -0.142 3.813 3.960 -0.010 0.000 0.180 125 G C 0.101 175.014 174.900 0.022 0.000 1.004 125 G CA -0.111 45.013 45.100 0.040 0.000 0.670 125 G HN 0.686 nan 8.290 nan 0.000 0.496 126 V N 2.204 122.120 119.914 0.003 0.000 2.572 126 V HA 0.250 4.365 4.120 -0.010 0.000 0.291 126 V C 1.092 177.187 176.094 0.002 0.000 1.039 126 V CA -0.018 62.282 62.300 0.001 0.000 1.055 126 V CB 1.043 32.856 31.823 -0.016 0.000 0.969 126 V HN 0.339 nan 8.190 nan 0.000 0.482 127 K N 3.323 123.725 120.400 0.005 0.000 2.436 127 K HA 0.046 4.361 4.320 -0.010 0.000 0.275 127 K C 0.519 177.116 176.600 -0.005 0.000 0.999 127 K CA -0.175 56.112 56.287 0.002 0.000 0.980 127 K CB 0.462 32.963 32.500 0.002 0.000 0.919 127 K HN 0.609 nan 8.250 nan 0.000 0.484 128 D N 1.558 121.956 120.400 -0.004 0.000 2.182 128 D HA -0.183 4.452 4.640 -0.010 0.000 0.201 128 D C 1.121 177.411 176.300 -0.017 0.000 0.986 128 D CA 1.414 55.409 54.000 -0.008 0.000 0.847 128 D CB -0.004 40.795 40.800 -0.001 0.000 0.942 128 D HN 0.591 nan 8.370 nan 0.000 0.467 129 D N -0.809 119.581 120.400 -0.018 0.000 2.312 129 D HA -0.005 4.629 4.640 -0.010 0.000 0.211 129 D C 1.352 177.626 176.300 -0.043 0.000 0.964 129 D CA 0.512 54.495 54.000 -0.028 0.000 0.877 129 D CB 0.169 40.955 40.800 -0.023 0.000 0.924 129 D HN 0.174 nan 8.370 nan 0.000 0.515 130 L N -0.000 121.202 121.223 -0.035 0.000 2.607 130 L HA 0.270 4.605 4.340 -0.010 0.000 0.228 130 L C 0.137 176.977 176.870 -0.050 0.000 1.123 130 L CA -0.014 54.803 54.840 -0.038 0.000 0.890 130 L CB 0.420 42.475 42.059 -0.007 0.000 1.103 130 L HN -0.005 nan 8.230 nan 0.000 0.468 131 I N 1.214 121.752 120.570 -0.053 0.000 2.354 131 I HA 0.275 4.439 4.170 -0.010 0.000 0.292 131 I C -0.501 175.564 176.117 -0.087 0.000 0.989 131 I CA -0.451 60.815 61.300 -0.055 0.000 1.188 131 I CB 2.253 40.239 38.000 -0.024 0.000 1.342 131 I HN -0.129 nan 8.210 nan 0.000 0.457 132 I N 5.963 126.453 120.570 -0.133 0.000 2.390 132 I HA 0.228 4.392 4.170 -0.010 0.000 0.283 132 I C 0.056 176.166 176.117 -0.012 0.000 1.016 132 I CA -0.408 60.823 61.300 -0.116 0.000 1.151 132 I CB 1.340 39.139 38.000 -0.335 0.000 1.293 132 I HN 0.622 nan 8.210 nan 0.000 0.458 133 E N 4.941 125.136 120.200 -0.009 0.000 1.856 133 E HA 0.279 4.623 4.350 -0.010 0.000 0.263 133 E C 1.180 177.740 176.600 -0.067 0.000 1.137 133 E CA -0.238 56.135 56.400 -0.045 0.000 1.007 133 E CB 0.996 30.666 29.700 -0.050 0.000 1.117 133 E HN 0.712 nan 8.360 nan 0.000 0.438 134 A N 2.287 125.030 122.820 -0.128 0.000 2.084 134 A HA -0.202 4.112 4.320 -0.010 0.000 0.221 134 A C 1.084 178.496 177.584 -0.286 0.000 1.161 134 A CA 1.267 53.093 52.037 -0.351 0.000 0.653 134 A CB -0.363 18.234 19.000 -0.672 0.000 0.802 134 A HN 0.649 nan 8.150 nan 0.000 0.457 135 H N -1.651 117.230 119.070 -0.314 0.000 2.469 135 H HA 0.417 4.967 4.556 -0.010 0.000 0.286 135 H C 1.171 176.311 175.328 -0.313 0.000 1.106 135 H CA -0.420 55.426 56.048 -0.338 0.000 1.055 135 H CB 0.093 29.617 29.762 -0.396 0.000 1.618 135 H HN 0.707 nan 8.280 nan 0.000 0.559 136 G N 0.780 109.488 108.800 -0.153 0.000 2.584 136 G HA2 -0.164 3.791 3.960 -0.010 0.000 0.229 136 G HA3 -0.164 3.791 3.960 -0.010 0.000 0.229 136 G C -0.420 174.339 174.900 -0.234 0.000 1.320 136 G CA -0.164 44.794 45.100 -0.237 0.000 0.891 136 G HN 0.556 nan 8.290 nan 0.000 0.573 137 S N -2.971 112.522 115.700 -0.346 0.000 2.656 137 S HA 0.616 5.080 4.470 -0.010 0.000 0.265 137 S C -0.497 173.846 174.600 -0.429 0.000 1.110 137 S CA 0.454 58.494 58.200 -0.266 0.000 0.821 137 S CB 0.337 63.476 63.200 -0.102 0.000 1.099 137 S HN 1.251 nan 8.310 nan 0.000 0.471 138 F N 1.829 121.663 119.950 -0.193 0.000 2.727 138 F HA 0.393 4.913 4.527 -0.011 0.000 0.302 138 F C 2.239 178.001 175.800 -0.064 0.000 1.097 138 F CA 0.470 58.360 58.000 -0.183 0.000 1.330 138 F CB -0.079 38.797 39.000 -0.207 0.000 1.084 138 F HN 0.713 nan 8.300 nan 0.000 0.578 139 A N 0.166 123.032 122.820 0.077 0.000 1.903 139 A HA -0.185 4.129 4.320 -0.010 0.000 0.219 139 A C 1.096 178.796 177.584 0.192 0.000 1.191 139 A CA 2.284 54.404 52.037 0.138 0.000 0.638 139 A CB -0.819 18.273 19.000 0.152 0.000 0.823 139 A HN 0.519 nan 8.150 nan 0.000 0.451 140 H N -4.288 114.800 119.070 0.029 0.000 3.038 140 H HA 0.646 5.196 4.556 -0.009 0.000 0.289 140 H C -1.258 174.076 175.328 0.010 0.000 1.510 140 H CA -0.646 55.433 56.048 0.051 0.000 1.227 140 H CB 0.534 30.320 29.762 0.039 0.000 1.880 140 H HN 0.226 nan 8.280 nan 0.000 0.594 141 C N 0.010 119.400 119.300 0.151 0.000 2.913 141 C HA 0.663 5.118 4.460 -0.010 0.000 0.322 141 C C -0.376 174.807 174.990 0.322 0.000 1.292 141 C CA -0.308 58.750 59.018 0.067 0.000 1.649 141 C CB 1.602 29.411 27.740 0.114 0.000 2.139 141 C HN 1.088 nan 8.230 nan 0.000 0.475 142 H N -1.706 117.379 119.070 0.026 0.000 2.990 142 H HA 0.636 5.186 4.556 -0.010 0.000 0.336 142 H C -1.133 174.230 175.328 0.058 0.000 1.306 142 H CA -0.752 55.377 56.048 0.136 0.000 1.118 142 H CB 0.741 30.541 29.762 0.062 0.000 1.856 142 H HN 0.755 nan 8.280 nan 0.000 0.538 143 C N 3.245 122.553 119.300 0.013 0.000 2.369 143 C HA 0.333 4.787 4.460 -0.010 0.000 0.358 143 C C 1.810 176.602 174.990 -0.330 0.000 1.274 143 C CA -0.585 58.371 59.018 -0.103 0.000 1.935 143 C CB -1.372 26.429 27.740 0.102 0.000 2.431 143 C HN 0.833 nan 8.230 nan 0.000 0.545 144 I N 3.762 124.143 120.570 -0.314 0.000 3.550 144 I HA 0.289 4.454 4.170 -0.010 0.000 0.295 144 I C 1.159 177.217 176.117 -0.099 0.000 1.291 144 I CA 1.152 62.287 61.300 -0.274 0.000 1.298 144 I CB -0.501 37.417 38.000 -0.136 0.000 1.026 144 I HN 0.724 nan 8.210 nan 0.000 0.491 145 G N 1.251 110.018 108.800 -0.055 0.000 2.710 145 G HA2 -0.094 3.860 3.960 -0.010 0.000 0.215 145 G HA3 -0.094 3.860 3.960 -0.010 0.000 0.215 145 G C 1.422 176.330 174.900 0.013 0.000 1.345 145 G CA 0.640 45.736 45.100 -0.005 0.000 0.812 145 G HN 0.562 nan 8.290 nan 0.000 0.606 146 C N 0.033 119.352 119.300 0.032 0.000 2.533 146 C HA 0.521 4.975 4.460 -0.010 0.000 0.272 146 C C 2.232 177.254 174.990 0.054 0.000 1.371 146 C CA 0.541 59.586 59.018 0.045 0.000 1.758 146 C CB -0.319 27.456 27.740 0.057 0.000 1.972 146 C HN 1.574 nan 8.230 nan 0.000 0.522 147 G N 0.814 109.648 108.800 0.058 0.000 2.157 147 G HA2 -0.257 3.698 3.960 -0.010 0.000 0.248 147 G HA3 -0.257 3.698 3.960 -0.010 0.000 0.248 147 G C 0.095 175.081 174.900 0.144 0.000 0.979 147 G CA 0.380 45.539 45.100 0.098 0.000 0.650 147 G HN 0.901 nan 8.290 nan 0.000 0.529 148 K N 0.586 121.074 120.400 0.146 0.000 2.489 148 K HA 0.369 4.684 4.320 -0.010 0.000 0.278 148 K C 0.604 177.317 176.600 0.188 0.000 1.000 148 K CA -0.139 56.207 56.287 0.098 0.000 1.012 148 K CB 0.420 32.944 32.500 0.040 0.000 0.903 148 K HN 0.053 nan 8.250 nan 0.000 0.485 149 V N 5.195 125.127 119.914 0.030 0.000 2.567 149 V HA 0.287 4.401 4.120 -0.010 0.000 0.289 149 V C -0.800 175.284 176.094 -0.017 0.000 1.049 149 V CA -0.338 62.041 62.300 0.133 0.000 0.969 149 V CB 0.596 32.410 31.823 -0.016 0.000 0.995 149 V HN 0.639 nan 8.190 nan 0.000 0.471 150 Y N 3.251 123.646 120.300 0.157 0.000 2.609 150 Y HA 0.548 5.093 4.550 -0.009 0.000 0.342 150 Y C -2.419 173.578 175.900 0.161 0.000 1.058 150 Y CA -2.713 55.469 58.100 0.137 0.000 1.055 150 Y CB 1.663 40.211 38.460 0.147 0.000 1.292 150 Y HN 0.419 nan 8.280 nan 0.000 0.476 151 P HA 0.160 nan 4.420 nan 0.000 0.272 151 P C -2.169 175.291 177.300 0.267 0.000 1.240 151 P CA -0.941 62.301 63.100 0.238 0.000 0.791 151 P CB 0.639 32.448 31.700 0.183 0.000 0.978 152 P HA -0.162 nan 4.420 nan 0.000 0.213 152 P C 1.641 179.110 177.300 0.282 0.000 1.170 152 P CA 1.368 64.636 63.100 0.280 0.000 0.889 152 P CB -0.415 31.452 31.700 0.278 0.000 0.782 153 Q N 0.153 120.074 119.800 0.203 0.000 2.165 153 Q HA -0.208 4.127 4.340 -0.010 0.000 0.215 153 Q C 1.965 178.054 176.000 0.149 0.000 1.010 153 Q CA 2.055 57.946 55.803 0.147 0.000 0.896 153 Q CB -2.345 26.455 28.738 0.103 0.000 0.956 153 Q HN 0.141 nan 8.270 nan 0.000 0.413 154 V N 0.648 120.667 119.914 0.175 0.000 2.392 154 V HA -0.234 3.880 4.120 -0.010 0.000 0.249 154 V C 2.192 178.390 176.094 0.172 0.000 1.059 154 V CA 2.087 64.480 62.300 0.155 0.000 1.051 154 V CB -0.932 30.989 31.823 0.164 0.000 0.658 154 V HN 0.287 nan 8.190 nan 0.000 0.455 155 F N 0.979 121.005 119.950 0.127 0.000 2.163 155 F HA -0.062 4.459 4.527 -0.010 0.000 0.297 155 F C 2.454 178.340 175.800 0.143 0.000 1.094 155 F CA 2.062 60.154 58.000 0.154 0.000 1.290 155 F CB -0.187 38.912 39.000 0.165 0.000 1.017 155 F HN -0.030 nan 8.300 nan 0.000 0.483 156 K N 0.338 120.859 120.400 0.203 0.000 2.026 156 K HA -0.189 4.125 4.320 -0.010 0.000 0.208 156 K C 2.335 178.866 176.600 -0.114 0.000 1.048 156 K CA 1.836 58.123 56.287 -0.000 0.000 0.929 156 K CB -0.373 32.093 32.500 -0.056 0.000 0.713 156 K HN 0.413 nan 8.250 nan 0.000 0.439 157 S N 0.605 116.272 115.700 -0.055 0.000 2.382 157 S HA -0.120 4.345 4.470 -0.010 0.000 0.228 157 S C 1.910 176.470 174.600 -0.066 0.000 1.027 157 S CA 0.858 59.025 58.200 -0.055 0.000 0.991 157 S CB -0.243 62.944 63.200 -0.021 0.000 0.823 157 S HN 0.168 nan 8.310 nan 0.000 0.469 158 K N 1.345 121.696 120.400 -0.081 0.000 2.360 158 K HA 0.098 4.413 4.320 -0.010 0.000 0.201 158 K C 1.761 178.335 176.600 -0.043 0.000 1.046 158 K CA 0.815 57.063 56.287 -0.064 0.000 0.940 158 K CB -0.613 31.858 32.500 -0.050 0.000 0.748 158 K HN 0.546 nan 8.250 nan 0.000 0.465 159 L N -0.786 120.381 121.223 -0.092 0.000 2.341 159 L HA -0.015 4.320 4.340 -0.010 0.000 0.214 159 L C 2.304 179.174 176.870 0.001 0.000 1.115 159 L CA 0.592 55.416 54.840 -0.027 0.000 0.820 159 L CB -0.349 41.660 42.059 -0.083 0.000 0.944 159 L HN 0.012 nan 8.230 nan 0.000 0.452 160 A N 0.008 122.815 122.820 -0.022 0.000 1.872 160 A HA -0.106 4.208 4.320 -0.010 0.000 0.214 160 A C 0.947 178.558 177.584 0.046 0.000 1.187 160 A CA 0.293 52.334 52.037 0.006 0.000 0.614 160 A CB -0.392 18.595 19.000 -0.021 0.000 0.826 160 A HN 0.372 nan 8.150 nan 0.000 0.442 161 E N 0.601 120.802 120.200 0.000 0.000 3.025 161 E HA -0.118 4.226 4.350 -0.010 0.000 0.248 161 E C 0.478 177.125 176.600 0.078 0.000 0.938 161 E CA 0.212 56.602 56.400 -0.016 0.000 0.958 161 E CB -0.073 29.596 29.700 -0.051 0.000 0.898 161 E HN 0.687 nan 8.360 nan 0.000 0.537 162 H N 3.346 122.397 119.070 -0.032 0.000 2.371 162 H HA -0.155 4.395 4.556 -0.009 0.000 0.292 162 H C -1.052 174.259 175.328 -0.028 0.000 1.066 162 H CA 0.473 56.507 56.048 -0.023 0.000 1.153 162 H CB -0.965 28.783 29.762 -0.022 0.000 1.375 162 H HN 0.405 nan 8.280 nan 0.000 0.558 163 P HA 0.153 nan 4.420 nan 0.000 0.251 163 P C -0.556 176.711 177.300 -0.055 0.000 1.718 163 P CA 0.122 63.231 63.100 0.015 0.000 1.119 163 P CB -0.264 31.435 31.700 -0.001 0.000 1.762 164 I N 4.539 125.076 120.570 -0.056 0.000 2.792 164 I HA -0.035 4.129 4.170 -0.010 0.000 0.284 164 I C 1.208 177.095 176.117 -0.383 0.000 1.166 164 I CA 0.479 61.684 61.300 -0.158 0.000 1.375 164 I CB -0.278 37.687 38.000 -0.059 0.000 1.421 164 I HN 0.260 nan 8.210 nan 0.000 0.544 165 K N 5.258 125.383 120.400 -0.458 0.000 2.433 165 K HA 0.353 4.668 4.320 -0.010 0.000 0.252 165 K C -0.479 175.714 176.600 -0.677 0.000 1.015 165 K CA -0.944 54.973 56.287 -0.617 0.000 0.860 165 K CB 1.051 33.357 32.500 -0.323 0.000 1.359 165 K HN 0.404 nan 8.250 nan 0.000 0.452 166 D N 0.379 120.381 120.400 -0.663 0.000 3.508 166 D HA -0.188 4.446 4.640 -0.010 0.000 0.232 166 D C -1.352 174.711 176.300 -0.394 0.000 1.131 166 D CA 0.490 54.255 54.000 -0.392 0.000 1.040 166 D CB -1.334 39.342 40.800 -0.206 0.000 0.879 166 D HN 0.417 nan 8.370 nan 0.000 0.407 167 F N 1.457 121.321 119.950 -0.143 0.000 2.471 167 F HA 0.274 4.795 4.527 -0.009 0.000 0.353 167 F C 1.265 177.105 175.800 0.066 0.000 1.113 167 F CA -1.037 56.896 58.000 -0.111 0.000 1.262 167 F CB 0.504 39.389 39.000 -0.192 0.000 1.146 167 F HN -0.086 nan 8.300 nan 0.000 0.578 168 V N 3.275 123.418 119.914 0.381 0.000 2.681 168 V HA -0.088 4.026 4.120 -0.010 0.000 0.306 168 V C 0.123 176.350 176.094 0.221 0.000 1.077 168 V CA 0.115 62.580 62.300 0.276 0.000 1.224 168 V CB -0.538 31.497 31.823 0.353 0.000 0.879 168 V HN 0.668 nan 8.190 nan 0.000 0.494 169 K N 3.133 123.596 120.400 0.106 0.000 2.426 169 K HA 0.422 4.736 4.320 -0.010 0.000 0.251 169 K C -0.763 175.844 176.600 0.012 0.000 0.941 169 K CA -0.767 55.560 56.287 0.066 0.000 0.808 169 K CB 2.170 34.715 32.500 0.075 0.000 1.265 169 K HN 0.690 nan 8.250 nan 0.000 0.432 170 C N 3.361 122.672 119.300 0.017 0.000 2.592 170 C HA -0.005 4.449 4.460 -0.010 0.000 0.408 170 C C 1.056 176.132 174.990 0.144 0.000 1.436 170 C CA 0.055 59.130 59.018 0.094 0.000 1.595 170 C CB -1.234 26.588 27.740 0.138 0.000 2.487 170 C HN 0.884 nan 8.230 nan 0.000 0.610 171 D N 3.643 124.174 120.400 0.218 0.000 2.323 171 D HA -0.021 4.613 4.640 -0.010 0.000 0.239 171 D C 0.770 177.152 176.300 0.138 0.000 1.129 171 D CA 0.392 54.489 54.000 0.163 0.000 0.865 171 D CB -0.016 40.889 40.800 0.175 0.000 0.913 171 D HN 0.384 nan 8.370 nan 0.000 0.517 172 V N -0.548 119.453 119.914 0.146 0.000 3.382 172 V HA 0.203 4.318 4.120 -0.010 0.000 0.296 172 V C 0.793 176.935 176.094 0.079 0.000 1.529 172 V CA 0.695 63.053 62.300 0.097 0.000 1.048 172 V CB 0.613 32.486 31.823 0.084 0.000 0.878 172 V HN 0.655 nan 8.190 nan 0.000 0.442 173 C N -2.964 116.386 119.300 0.084 0.000 4.635 173 C HA 0.592 5.046 4.460 -0.010 0.000 0.400 173 C C 1.914 176.936 174.990 0.054 0.000 1.766 173 C CA 0.609 59.664 59.018 0.062 0.000 1.939 173 C CB 0.375 28.151 27.740 0.061 0.000 3.009 173 C HN 1.264 nan 8.230 nan 0.000 0.621 174 G N 1.302 110.139 108.800 0.062 0.000 2.284 174 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.247 174 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.247 174 G C -0.105 174.821 174.900 0.043 0.000 1.012 174 G CA 0.651 45.781 45.100 0.049 0.000 0.618 174 G HN 0.686 nan 8.290 nan 0.000 0.521 175 E N 0.498 120.722 120.200 0.040 0.000 2.410 175 E HA 0.422 4.766 4.350 -0.010 0.000 0.255 175 E C 1.272 177.894 176.600 0.036 0.000 1.194 175 E CA -0.381 56.036 56.400 0.028 0.000 0.955 175 E CB 0.293 30.004 29.700 0.019 0.000 0.988 175 E HN 0.480 nan 8.360 nan 0.000 0.461 176 L N 0.708 121.954 121.223 0.039 0.000 2.461 176 L HA 0.096 4.430 4.340 -0.010 0.000 0.272 176 L C 0.173 177.107 176.870 0.106 0.000 1.197 176 L CA -0.240 54.659 54.840 0.099 0.000 0.836 176 L CB 0.387 42.494 42.059 0.080 0.000 1.105 176 L HN 0.086 nan 8.230 nan 0.000 0.477 177 V N 2.561 122.570 119.914 0.159 0.000 2.715 177 V HA 0.583 4.698 4.120 -0.010 0.000 0.310 177 V C -0.251 175.914 176.094 0.119 0.000 1.054 177 V CA -0.589 61.738 62.300 0.045 0.000 0.928 177 V CB 1.951 33.712 31.823 -0.103 0.000 1.007 177 V HN 0.885 nan 8.190 nan 0.000 0.437 178 K N 3.987 124.291 120.400 -0.160 0.000 2.555 178 K HA 0.643 4.958 4.320 -0.010 0.000 0.279 178 K C -3.258 173.007 176.600 -0.559 0.000 0.986 178 K CA -1.888 54.061 56.287 -0.563 0.000 0.880 178 K CB 2.292 34.350 32.500 -0.738 0.000 1.474 178 K HN 0.319 nan 8.250 nan 0.000 0.433 179 P HA -0.033 nan 4.420 nan 0.000 0.269 179 P C 0.009 176.878 177.300 -0.718 0.000 1.209 179 P CA -0.074 62.651 63.100 -0.624 0.000 0.776 179 P CB 0.789 32.101 31.700 -0.647 0.000 0.876 180 A N 4.026 126.381 122.820 -0.775 0.000 2.081 180 A HA 0.044 4.358 4.320 -0.010 0.000 0.213 180 A C 1.154 178.258 177.584 -0.800 0.000 1.374 180 A CA -0.152 51.314 52.037 -0.952 0.000 1.203 180 A CB -1.769 16.555 19.000 -1.126 0.000 0.786 180 A HN 0.586 nan 8.150 nan 0.000 0.535 181 I N -2.213 117.863 120.570 -0.824 0.000 2.395 181 I HA 0.449 4.613 4.170 -0.010 0.000 0.289 181 I C -0.197 175.590 176.117 -0.549 0.000 1.023 181 I CA -0.898 60.001 61.300 -0.668 0.000 1.350 181 I CB 1.090 38.656 38.000 -0.725 0.000 1.409 181 I HN -0.148 nan 8.210 nan 0.000 0.507 182 V N 6.624 126.292 119.914 -0.411 0.000 2.599 182 V HA 0.055 4.169 4.120 -0.010 0.000 0.300 182 V C 0.150 176.128 176.094 -0.192 0.000 1.034 182 V CA 0.536 62.634 62.300 -0.337 0.000 1.115 182 V CB -0.355 31.261 31.823 -0.346 0.000 0.934 182 V HN 0.462 nan 8.190 nan 0.000 0.485 183 F N 3.308 122.987 119.950 -0.453 0.000 2.523 183 F HA 0.617 5.141 4.527 -0.006 0.000 0.329 183 F C 0.171 175.768 175.800 -0.338 0.000 1.061 183 F CA -2.097 55.657 58.000 -0.410 0.000 0.967 183 F CB 1.139 39.984 39.000 -0.258 0.000 1.218 183 F HN 0.279 nan 8.300 nan 0.000 0.480 184 F N 0.962 120.957 119.950 0.075 0.000 2.572 184 F HA 0.374 4.896 4.527 -0.008 0.000 0.370 184 F C 1.325 177.176 175.800 0.086 0.000 1.103 184 F CA 1.393 59.416 58.000 0.038 0.000 1.286 184 F CB -0.136 38.882 39.000 0.029 0.000 1.105 184 F HN 0.667 nan 8.300 nan 0.000 0.583 185 G N 1.579 110.515 108.800 0.227 0.000 2.279 185 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.223 185 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.223 185 G C 0.136 175.100 174.900 0.106 0.000 1.015 185 G CA -0.251 44.946 45.100 0.162 0.000 0.621 185 G HN 0.557 nan 8.290 nan 0.000 0.506 186 E N 1.061 121.307 120.200 0.077 0.000 2.283 186 E HA 0.449 4.793 4.350 -0.010 0.000 0.267 186 E C -0.914 175.704 176.600 0.031 0.000 1.045 186 E CA -0.757 55.667 56.400 0.040 0.000 0.884 186 E CB 0.916 30.613 29.700 -0.004 0.000 1.106 186 E HN 0.221 nan 8.360 nan 0.000 0.408 187 D N 1.623 122.048 120.400 0.042 0.000 2.256 187 D HA 0.168 4.803 4.640 -0.010 0.000 0.250 187 D C 0.201 176.526 176.300 0.042 0.000 1.093 187 D CA -0.138 53.898 54.000 0.060 0.000 0.882 187 D CB 0.957 41.802 40.800 0.075 0.000 1.185 187 D HN 0.215 nan 8.370 nan 0.000 0.437 188 L N 3.249 124.515 121.223 0.071 0.000 2.473 188 L HA 0.147 4.482 4.340 -0.010 0.000 0.265 188 L C -1.628 175.300 176.870 0.097 0.000 1.243 188 L CA -1.339 53.536 54.840 0.059 0.000 0.822 188 L CB -0.330 41.785 42.059 0.094 0.000 1.101 188 L HN 0.190 nan 8.230 nan 0.000 0.507 189 P HA 0.010 nan 4.420 nan 0.000 0.268 189 P C -0.434 176.965 177.300 0.166 0.000 1.205 189 P CA -0.226 62.929 63.100 0.092 0.000 0.771 189 P CB 0.723 32.458 31.700 0.059 0.000 0.858 190 D N 1.457 121.929 120.400 0.120 0.000 2.133 190 D HA -0.195 4.440 4.640 -0.010 0.000 0.192 190 D C 2.010 178.389 176.300 0.132 0.000 1.001 190 D CA 2.339 56.409 54.000 0.117 0.000 0.844 190 D CB -0.627 40.218 40.800 0.075 0.000 0.944 190 D HN 0.489 nan 8.370 nan 0.000 0.447 191 S N -0.490 115.285 115.700 0.125 0.000 2.442 191 S HA -0.189 4.276 4.470 -0.010 0.000 0.236 191 S C 1.908 176.619 174.600 0.185 0.000 1.007 191 S CA 0.484 58.755 58.200 0.118 0.000 0.965 191 S CB -0.639 62.611 63.200 0.083 0.000 0.773 191 S HN 0.304 nan 8.310 nan 0.000 0.504 192 F N 4.035 124.057 119.950 0.121 0.000 2.014 192 F HA -0.086 4.436 4.527 -0.009 0.000 0.295 192 F C 2.715 178.682 175.800 0.279 0.000 1.145 192 F CA 1.979 60.102 58.000 0.204 0.000 1.178 192 F CB -1.208 37.903 39.000 0.185 0.000 0.972 192 F HN 0.346 nan 8.300 nan 0.000 0.476 193 S N -0.321 115.314 115.700 -0.109 0.000 2.400 193 S HA -0.230 4.234 4.470 -0.010 0.000 0.232 193 S C 1.773 176.359 174.600 -0.023 0.000 1.025 193 S CA 1.559 59.658 58.200 -0.169 0.000 0.993 193 S CB -0.914 62.317 63.200 0.051 0.000 0.808 193 S HN 0.696 nan 8.310 nan 0.000 0.478 194 E N 0.730 120.951 120.200 0.034 0.000 2.112 194 E HA -0.031 4.314 4.350 -0.010 0.000 0.190 194 E C 2.102 178.729 176.600 0.046 0.000 0.979 194 E CA 1.372 57.793 56.400 0.035 0.000 0.814 194 E CB -0.350 29.375 29.700 0.042 0.000 0.762 194 E HN 0.576 nan 8.360 nan 0.000 0.460 195 T N 0.893 115.500 114.554 0.089 0.000 2.821 195 T HA -0.163 4.181 4.350 -0.010 0.000 0.267 195 T C 1.236 176.077 174.700 0.234 0.000 1.046 195 T CA 0.726 62.896 62.100 0.117 0.000 1.139 195 T CB -0.263 68.657 68.868 0.087 0.000 0.871 195 T HN 0.424 nan 8.240 nan 0.000 0.454 196 W N 1.780 123.110 121.300 0.049 0.000 2.402 196 W HA -0.034 4.622 4.660 -0.007 0.000 0.286 196 W C 1.776 178.258 176.519 -0.063 0.000 1.221 196 W CA 0.182 57.505 57.345 -0.036 0.000 1.257 196 W CB -0.233 29.003 29.460 -0.373 0.000 1.120 196 W HN 0.126 nan 8.180 nan 0.000 0.551 197 L N 2.018 123.140 121.223 -0.169 0.000 2.083 197 L HA -0.226 4.109 4.340 -0.010 0.000 0.209 197 L C 1.740 178.479 176.870 -0.218 0.000 1.083 197 L CA 1.988 56.683 54.840 -0.242 0.000 0.752 197 L CB -1.204 40.797 42.059 -0.097 0.000 0.899 197 L HN 0.027 nan 8.230 nan 0.000 0.433 198 N N 0.120 118.753 118.700 -0.113 0.000 2.173 198 N HA -0.133 4.602 4.740 -0.010 0.000 0.184 198 N C 1.419 176.897 175.510 -0.053 0.000 1.025 198 N CA 1.222 54.235 53.050 -0.062 0.000 0.852 198 N CB -0.285 38.190 38.487 -0.020 0.000 0.998 198 N HN 0.315 nan 8.380 nan 0.000 0.427 199 D N 0.761 121.128 120.400 -0.056 0.000 2.178 199 D HA -0.036 4.599 4.640 -0.010 0.000 0.201 199 D C 1.713 177.933 176.300 -0.134 0.000 0.980 199 D CA 0.741 54.748 54.000 0.011 0.000 0.842 199 D CB -0.124 40.800 40.800 0.206 0.000 0.948 199 D HN 0.102 nan 8.370 nan 0.000 0.472 200 S N 0.484 115.846 115.700 -0.563 0.000 2.387 200 S HA -0.095 4.369 4.470 -0.010 0.000 0.226 200 S C 1.713 176.157 174.600 -0.260 0.000 1.026 200 S CA 0.702 58.508 58.200 -0.657 0.000 0.972 200 S CB 0.081 62.709 63.200 -0.954 0.000 0.814 200 S HN 0.253 nan 8.310 nan 0.000 0.477 201 E N 0.172 120.275 120.200 -0.161 0.000 2.107 201 E HA -0.103 4.241 4.350 -0.010 0.000 0.191 201 E C 1.577 178.195 176.600 0.030 0.000 0.982 201 E CA 0.540 56.901 56.400 -0.065 0.000 0.809 201 E CB -0.324 29.351 29.700 -0.042 0.000 0.756 201 E HN 0.713 nan 8.360 nan 0.000 0.459 202 W N 1.788 123.021 121.300 -0.111 0.000 2.358 202 W HA -0.116 4.538 4.660 -0.010 0.000 0.303 202 W C 1.947 178.436 176.519 -0.049 0.000 1.208 202 W CA 1.257 58.568 57.345 -0.056 0.000 1.274 202 W CB -0.403 29.042 29.460 -0.025 0.000 1.138 202 W HN -0.030 nan 8.180 nan 0.000 0.515 203 L N 0.424 121.690 121.223 0.073 0.000 1.994 203 L HA -0.245 4.089 4.340 -0.010 0.000 0.208 203 L C 2.875 179.648 176.870 -0.161 0.000 1.071 203 L CA 1.469 56.249 54.840 -0.101 0.000 0.745 203 L CB -0.915 41.146 42.059 0.004 0.000 0.892 203 L HN -0.141 nan 8.230 nan 0.000 0.431 204 R N 0.606 121.037 120.500 -0.114 0.000 2.139 204 R HA -0.214 4.120 4.340 -0.010 0.000 0.243 204 R C 1.847 178.076 176.300 -0.120 0.000 1.145 204 R CA 1.773 57.810 56.100 -0.106 0.000 0.976 204 R CB -0.530 29.715 30.300 -0.092 0.000 0.866 204 R HN 0.661 nan 8.270 nan 0.000 0.449 205 E N -0.162 119.951 120.200 -0.143 0.000 2.489 205 E HA -0.006 4.338 4.350 -0.010 0.000 0.193 205 E C 1.076 177.554 176.600 -0.204 0.000 1.057 205 E CA 0.259 56.572 56.400 -0.145 0.000 0.866 205 E CB 0.210 29.845 29.700 -0.107 0.000 0.916 205 E HN -0.042 nan 8.360 nan 0.000 0.500 206 K N 1.097 121.330 120.400 -0.279 0.000 2.367 206 K HA 0.213 4.527 4.320 -0.010 0.000 0.194 206 K C 1.279 177.773 176.600 -0.177 0.000 1.027 206 K CA 0.061 56.170 56.287 -0.297 0.000 1.075 206 K CB 0.370 32.578 32.500 -0.486 0.000 0.845 206 K HN 0.393 nan 8.250 nan 0.000 0.529 213 H N 1.248 120.299 119.070 -0.032 0.000 2.607 213 H HA 0.332 4.883 4.556 -0.010 0.000 0.248 213 H C -2.531 172.771 175.328 -0.043 0.000 1.355 213 H CA -1.406 54.620 56.048 -0.036 0.000 1.524 213 H CB 0.728 30.473 29.762 -0.028 0.000 1.563 213 H HN 0.248 nan 8.280 nan 0.000 0.509 214 P HA 0.067 nan 4.420 nan 0.000 0.276 214 P C 0.310 177.594 177.300 -0.026 0.000 1.244 214 P CA -0.639 62.443 63.100 -0.031 0.000 0.801 214 P CB 1.051 32.691 31.700 -0.099 0.000 1.006 215 Q N 1.584 121.370 119.800 -0.025 0.000 2.283 215 Q HA -0.004 4.330 4.340 -0.010 0.000 0.301 215 Q C 0.003 175.980 176.000 -0.037 0.000 1.063 215 Q CA 0.544 56.335 55.803 -0.020 0.000 0.952 215 Q CB 0.154 28.896 28.738 0.007 0.000 1.166 215 Q HN 0.355 nan 8.270 nan 0.000 0.381 216 Q N 3.659 123.450 119.800 -0.015 0.000 2.296 216 Q HA 0.235 4.570 4.340 -0.010 0.000 0.263 216 Q C -1.912 174.176 176.000 0.148 0.000 1.026 216 Q CA -1.573 54.255 55.803 0.042 0.000 0.912 216 Q CB 0.212 29.012 28.738 0.104 0.000 1.198 216 Q HN 0.366 nan 8.270 nan 0.000 0.407 217 P HA 0.210 nan 4.420 nan 0.000 0.310 217 P C -0.783 176.609 177.300 0.154 0.000 1.309 217 P CA -0.429 62.734 63.100 0.105 0.000 0.753 217 P CB 0.485 32.163 31.700 -0.037 0.000 1.491 218 L N -2.493 118.809 121.223 0.133 0.000 2.830 218 L HA 0.278 4.612 4.340 -0.010 0.000 0.259 218 L C -1.767 175.133 176.870 0.050 0.000 0.926 218 L CA -0.253 54.600 54.840 0.022 0.000 0.993 218 L CB 1.427 43.474 42.059 -0.020 0.000 1.589 218 L HN -0.054 nan 8.230 nan 0.000 0.460 219 V N 5.624 125.545 119.914 0.012 0.000 2.384 219 V HA 0.587 4.701 4.120 -0.010 0.000 0.287 219 V C -0.175 175.879 176.094 -0.066 0.000 1.020 219 V CA -0.348 61.958 62.300 0.010 0.000 0.850 219 V CB 1.680 33.545 31.823 0.070 0.000 0.987 219 V HN 0.538 nan 8.190 nan 0.000 0.436 220 I N 5.304 125.760 120.570 -0.191 0.000 2.382 220 I HA 0.452 4.616 4.170 -0.010 0.000 0.286 220 I C -0.563 175.498 176.117 -0.094 0.000 1.002 220 I CA -0.745 60.427 61.300 -0.214 0.000 1.135 220 I CB 1.982 39.727 38.000 -0.424 0.000 1.288 220 I HN 0.276 nan 8.210 nan 0.000 0.448 221 V N 7.119 127.004 119.914 -0.048 0.000 2.427 221 V HA 0.591 4.705 4.120 -0.010 0.000 0.286 221 V C -0.168 175.860 176.094 -0.110 0.000 1.034 221 V CA -0.608 61.695 62.300 0.005 0.000 0.893 221 V CB 2.024 33.909 31.823 0.104 0.000 0.982 221 V HN 0.532 nan 8.190 nan 0.000 0.452 222 V N 3.511 123.380 119.914 -0.076 0.000 2.969 222 V HA 0.805 4.920 4.120 -0.010 0.000 0.304 222 V C 0.439 176.400 176.094 -0.222 0.000 1.192 222 V CA 0.376 62.538 62.300 -0.230 0.000 0.962 222 V CB 1.692 33.299 31.823 -0.360 0.000 1.045 222 V HN 1.639 nan 8.190 nan 0.000 0.428 223 G N 3.398 112.052 108.800 -0.244 0.000 2.221 223 G HA2 -0.127 3.827 3.960 -0.010 0.000 0.265 223 G HA3 -0.127 3.827 3.960 -0.010 0.000 0.265 223 G C 0.301 175.144 174.900 -0.095 0.000 1.041 223 G CA 0.973 45.962 45.100 -0.186 0.000 0.807 223 G HN 1.818 nan 8.290 nan 0.000 0.502 224 T N -1.485 113.033 114.554 -0.061 0.000 2.912 224 T HA 0.623 4.967 4.350 -0.010 0.000 0.299 224 T C 1.296 176.003 174.700 0.013 0.000 1.052 224 T CA 0.736 62.830 62.100 -0.010 0.000 0.996 224 T CB 1.322 70.200 68.868 0.017 0.000 1.070 224 T HN 0.982 nan 8.240 nan 0.000 0.465 225 S N 3.809 119.529 115.700 0.034 0.000 2.593 225 S HA 0.162 4.627 4.470 -0.010 0.000 0.217 225 S C 1.267 175.899 174.600 0.054 0.000 0.966 225 S CA -0.052 58.176 58.200 0.047 0.000 0.914 225 S CB -0.900 62.339 63.200 0.064 0.000 0.776 225 S HN 0.898 nan 8.310 nan 0.000 0.523 226 L N -0.565 120.687 121.223 0.049 0.000 3.737 226 L HA -0.287 4.047 4.340 -0.010 0.000 0.418 226 L C 1.514 178.376 176.870 -0.013 0.000 1.216 226 L CA 0.310 55.162 54.840 0.019 0.000 0.915 226 L CB -2.116 39.958 42.059 0.024 0.000 1.834 226 L HN 0.539 nan 8.230 nan 0.000 0.943 227 A N -1.314 121.525 122.820 0.030 0.000 2.178 227 A HA 0.417 4.731 4.320 -0.010 0.000 0.211 227 A C 0.753 178.393 177.584 0.093 0.000 1.157 227 A CA 0.595 52.672 52.037 0.067 0.000 0.780 227 A CB 0.381 19.435 19.000 0.090 0.000 0.828 227 A HN 0.164 nan 8.150 nan 0.000 0.476 228 V N 0.032 119.978 119.914 0.055 0.000 2.495 228 V HA 0.418 4.532 4.120 -0.010 0.000 0.298 228 V C -0.927 175.188 176.094 0.036 0.000 1.031 228 V CA -0.721 61.653 62.300 0.124 0.000 0.871 228 V CB 1.110 33.003 31.823 0.117 0.000 0.988 228 V HN 0.383 nan 8.190 nan 0.000 0.432 229 Y N 5.089 125.479 120.300 0.151 0.000 2.488 229 Y HA 0.451 4.994 4.550 -0.011 0.000 0.325 229 Y C -0.969 175.023 175.900 0.154 0.000 1.204 229 Y CA -1.664 56.524 58.100 0.146 0.000 1.229 229 Y CB 1.372 39.895 38.460 0.104 0.000 1.274 229 Y HN 0.447 nan 8.280 nan 0.000 0.493 230 P HA -0.076 nan 4.420 nan 0.000 0.245 230 P C 1.354 178.793 177.300 0.231 0.000 1.212 230 P CA 0.742 64.067 63.100 0.376 0.000 0.774 230 P CB 0.031 31.953 31.700 0.370 0.000 0.999 231 F N 2.572 122.514 119.950 -0.014 0.000 2.120 231 F HA -0.173 4.348 4.527 -0.010 0.000 0.300 231 F C 2.332 177.988 175.800 -0.240 0.000 1.095 231 F CA 1.790 59.714 58.000 -0.126 0.000 1.249 231 F CB -0.666 38.185 39.000 -0.248 0.000 0.995 231 F HN -0.030 nan 8.300 nan 0.000 0.480 232 A N -0.805 121.847 122.820 -0.281 0.000 2.225 232 A HA -0.153 4.161 4.320 -0.010 0.000 0.215 232 A C 2.162 179.456 177.584 -0.482 0.000 1.164 232 A CA 1.567 53.285 52.037 -0.531 0.000 0.710 232 A CB -1.162 17.262 19.000 -0.961 0.000 0.780 232 A HN 0.494 nan 8.150 nan 0.000 0.473 233 S N -0.775 114.752 115.700 -0.287 0.000 2.501 233 S HA 0.114 4.578 4.470 -0.010 0.000 0.220 233 S C 1.708 176.205 174.600 -0.171 0.000 0.997 233 S CA 0.488 58.682 58.200 -0.010 0.000 0.919 233 S CB -0.473 62.859 63.200 0.220 0.000 0.778 233 S HN 0.468 nan 8.310 nan 0.000 0.523 234 L N 1.915 122.873 121.223 -0.442 0.000 1.976 234 L HA -0.001 4.333 4.340 -0.010 0.000 0.209 234 L C -0.295 176.312 176.870 -0.438 0.000 1.071 234 L CA 1.609 56.012 54.840 -0.729 0.000 0.746 234 L CB -1.932 39.342 42.059 -1.309 0.000 0.890 234 L HN 0.279 nan 8.230 nan 0.000 0.432 235 P HA -0.202 nan 4.420 nan 0.000 0.219 235 P C 1.055 178.216 177.300 -0.232 0.000 1.146 235 P CA 1.581 64.519 63.100 -0.270 0.000 0.808 235 P CB -0.095 31.450 31.700 -0.259 0.000 0.779 236 E N 0.557 120.650 120.200 -0.179 0.000 2.230 236 E HA -0.086 4.259 4.350 -0.010 0.000 0.192 236 E C 1.520 178.102 176.600 -0.030 0.000 0.987 236 E CA 0.438 56.769 56.400 -0.114 0.000 0.841 236 E CB -0.657 29.006 29.700 -0.062 0.000 0.783 236 E HN 0.265 nan 8.360 nan 0.000 0.481 237 E N 0.858 121.076 120.200 0.030 0.000 2.512 237 E HA 0.096 4.441 4.350 -0.010 0.000 0.195 237 E C 0.047 176.759 176.600 0.186 0.000 1.083 237 E CA -0.125 56.360 56.400 0.141 0.000 0.873 237 E CB 0.078 29.953 29.700 0.292 0.000 0.897 237 E HN 0.351 nan 8.360 nan 0.000 0.514 238 I N 2.536 123.181 120.570 0.125 0.000 2.496 238 I HA 0.089 4.254 4.170 -0.010 0.000 0.285 238 I C -2.096 174.045 176.117 0.040 0.000 1.080 238 I CA -2.157 59.216 61.300 0.122 0.000 1.404 238 I CB 0.426 38.471 38.000 0.076 0.000 1.403 238 I HN -0.255 nan 8.210 nan 0.000 0.539 239 P HA 0.078 nan 4.420 nan 0.000 0.266 239 P C 0.276 177.573 177.300 -0.006 0.000 1.195 239 P CA -0.035 63.062 63.100 -0.006 0.000 0.768 239 P CB 0.539 32.225 31.700 -0.023 0.000 0.838 240 R N 1.820 122.313 120.500 -0.012 0.000 2.105 240 R HA -0.159 4.176 4.340 -0.010 0.000 0.239 240 R C 1.164 177.461 176.300 -0.005 0.000 1.135 240 R CA 1.448 57.541 56.100 -0.011 0.000 0.967 240 R CB -0.255 30.038 30.300 -0.012 0.000 0.861 240 R HN 0.326 nan 8.270 nan 0.000 0.442 241 K N -0.050 120.346 120.400 -0.006 0.000 2.611 241 K HA 0.071 4.385 4.320 -0.010 0.000 0.193 241 K C -0.638 175.964 176.600 0.004 0.000 1.026 241 K CA 0.366 56.652 56.287 -0.000 0.000 1.063 241 K CB 0.352 32.848 32.500 -0.007 0.000 0.839 241 K HN -0.067 nan 8.250 nan 0.000 0.505 242 V N 1.316 121.230 119.914 0.001 0.000 2.483 242 V HA 0.198 4.312 4.120 -0.010 0.000 0.297 242 V C -0.148 175.942 176.094 -0.008 0.000 1.027 242 V CA -1.236 61.066 62.300 0.002 0.000 0.855 242 V CB 1.752 33.581 31.823 0.009 0.000 0.995 242 V HN 0.071 nan 8.190 nan 0.000 0.424 243 K N 4.540 124.916 120.400 -0.041 0.000 2.448 243 K HA 0.359 4.673 4.320 -0.010 0.000 0.278 243 K C -0.112 176.465 176.600 -0.038 0.000 1.009 243 K CA -0.022 56.228 56.287 -0.063 0.000 0.995 243 K CB 0.682 33.087 32.500 -0.158 0.000 0.917 243 K HN 0.544 nan 8.250 nan 0.000 0.481 244 R N 1.415 121.926 120.500 0.019 0.000 2.589 244 R HA 0.478 4.812 4.340 -0.010 0.000 0.293 244 R C -0.897 175.449 176.300 0.077 0.000 0.963 244 R CA -0.927 55.229 56.100 0.093 0.000 0.905 244 R CB 1.607 32.029 30.300 0.203 0.000 1.144 244 R HN 0.234 nan 8.270 nan 0.000 0.459 245 V N 3.711 123.631 119.914 0.010 0.000 2.588 245 V HA 0.363 4.478 4.120 -0.010 0.000 0.304 245 V C -0.744 175.157 176.094 -0.322 0.000 1.042 245 V CA -0.908 61.309 62.300 -0.139 0.000 0.877 245 V CB 2.194 33.944 31.823 -0.120 0.000 0.996 245 V HN 0.512 nan 8.190 nan 0.000 0.425 246 L N 5.138 125.996 121.223 -0.608 0.000 2.342 246 L HA 0.565 4.899 4.340 -0.010 0.000 0.276 246 L C -0.853 175.615 176.870 -0.669 0.000 0.997 246 L CA -0.095 54.228 54.840 -0.862 0.000 0.838 246 L CB 1.068 42.105 42.059 -1.704 0.000 1.224 246 L HN 0.904 nan 8.230 nan 0.000 0.416 247 C N 7.256 126.190 119.300 -0.609 0.000 2.258 247 C HA 0.599 5.054 4.460 -0.010 0.000 0.321 247 C C -0.231 174.487 174.990 -0.453 0.000 1.168 247 C CA -0.377 58.242 59.018 -0.665 0.000 1.531 247 C CB -0.736 26.377 27.740 -1.044 0.000 2.095 247 C HN 0.986 nan 8.230 nan 0.000 0.449 248 N N 3.378 121.868 118.700 -0.351 0.000 2.710 248 N HA 0.284 5.019 4.740 -0.010 0.000 0.257 248 N C 0.437 175.876 175.510 -0.118 0.000 1.327 248 N CA -0.722 52.191 53.050 -0.228 0.000 0.861 248 N CB 1.446 39.821 38.487 -0.187 0.000 1.532 248 N HN 0.557 nan 8.380 nan 0.000 0.499 249 L N 0.725 121.861 121.223 -0.146 0.000 2.265 249 L HA 0.020 4.354 4.340 -0.010 0.000 0.215 249 L C 0.050 176.886 176.870 -0.057 0.000 1.117 249 L CA 1.300 56.052 54.840 -0.148 0.000 0.782 249 L CB -0.202 41.704 42.059 -0.255 0.000 0.914 249 L HN 0.478 nan 8.230 nan 0.000 0.441 250 E N -1.777 118.425 120.200 0.004 0.000 2.383 250 E HA 0.264 4.609 4.350 -0.010 0.000 0.275 250 E C -0.870 175.800 176.600 0.116 0.000 0.918 250 E CA -0.601 55.790 56.400 -0.015 0.000 0.764 250 E CB 1.813 31.469 29.700 -0.075 0.000 1.252 250 E HN -0.197 nan 8.360 nan 0.000 0.449 251 T N 1.334 116.014 114.554 0.211 0.000 2.901 251 T HA 0.382 4.726 4.350 -0.010 0.000 0.301 251 T C -0.012 174.747 174.700 0.098 0.000 1.012 251 T CA -0.346 61.840 62.100 0.143 0.000 1.135 251 T CB 0.417 69.385 68.868 0.166 0.000 0.936 251 T HN 0.358 nan 8.240 nan 0.000 0.539 252 V N 0.053 120.043 119.914 0.127 0.000 3.112 252 V HA 0.993 5.107 4.120 -0.010 0.000 0.310 252 V C 0.719 176.932 176.094 0.197 0.000 1.364 252 V CA -0.195 62.183 62.300 0.131 0.000 1.058 252 V CB 0.927 32.803 31.823 0.089 0.000 1.079 252 V HN 1.131 nan 8.190 nan 0.000 0.463 253 G N 0.558 109.432 108.800 0.122 0.000 2.602 253 G HA2 -0.403 3.551 3.960 -0.010 0.000 0.317 253 G HA3 -0.403 3.551 3.960 -0.010 0.000 0.317 253 G C 0.466 175.382 174.900 0.028 0.000 1.327 253 G CA 1.351 46.495 45.100 0.074 0.000 0.971 253 G HN 1.521 nan 8.290 nan 0.000 0.540 254 D N -0.188 120.149 120.400 -0.106 0.000 2.384 254 D HA 0.097 4.731 4.640 -0.010 0.000 0.222 254 D C 2.167 178.302 176.300 -0.275 0.000 0.976 254 D CA 1.098 54.970 54.000 -0.213 0.000 0.915 254 D CB -0.174 40.427 40.800 -0.331 0.000 0.896 254 D HN 0.354 nan 8.370 nan 0.000 0.523 255 F N -0.148 119.791 119.950 -0.018 0.000 2.387 255 F HA 0.158 4.678 4.527 -0.011 0.000 0.294 255 F C 2.358 178.154 175.800 -0.007 0.000 1.093 255 F CA 0.414 58.401 58.000 -0.022 0.000 1.420 255 F CB 0.094 39.070 39.000 -0.039 0.000 1.086 255 F HN -0.156 nan 8.300 nan 0.000 0.531 256 K N 0.517 121.020 120.400 0.171 0.000 2.098 256 K HA 0.070 4.384 4.320 -0.010 0.000 0.203 256 K C 2.060 178.697 176.600 0.061 0.000 1.051 256 K CA 0.853 57.205 56.287 0.107 0.000 0.957 256 K CB -0.143 32.412 32.500 0.091 0.000 0.738 256 K HN 0.137 nan 8.250 nan 0.000 0.447 257 A N 2.283 125.127 122.820 0.041 0.000 1.994 257 A HA -0.092 4.222 4.320 -0.010 0.000 0.202 257 A C 0.484 178.070 177.584 0.004 0.000 1.286 257 A CA 1.361 53.409 52.037 0.018 0.000 0.653 257 A CB -0.638 18.367 19.000 0.009 0.000 0.926 257 A HN 0.466 nan 8.150 nan 0.000 0.494 258 N N 0.956 119.642 118.700 -0.022 0.000 3.229 258 N HA 0.116 4.851 4.740 -0.010 0.000 0.275 258 N C -0.537 174.949 175.510 -0.041 0.000 1.225 258 N CA -0.161 52.872 53.050 -0.029 0.000 1.119 258 N CB 0.646 39.109 38.487 -0.039 0.000 1.392 258 N HN 0.305 nan 8.380 nan 0.000 0.520 259 K N 1.917 122.316 120.400 -0.002 0.000 2.447 259 K HA 0.063 4.377 4.320 -0.010 0.000 0.281 259 K C -0.012 176.596 176.600 0.013 0.000 1.031 259 K CA -0.060 56.243 56.287 0.026 0.000 1.019 259 K CB 0.736 33.277 32.500 0.067 0.000 0.918 259 K HN 0.352 nan 8.250 nan 0.000 0.476 260 R N 5.245 125.752 120.500 0.011 0.000 2.357 260 R HA 0.138 4.472 4.340 -0.010 0.000 0.296 260 R C -1.649 174.667 176.300 0.025 0.000 1.052 260 R CA -1.875 54.230 56.100 0.008 0.000 0.988 260 R CB 0.423 30.719 30.300 -0.006 0.000 1.025 260 R HN 0.412 nan 8.270 nan 0.000 0.469 261 P HA -0.300 nan 4.420 nan 0.000 0.219 261 P C 1.261 178.575 177.300 0.025 0.000 1.161 261 P CA 2.005 65.118 63.100 0.021 0.000 0.909 261 P CB 0.033 31.743 31.700 0.017 0.000 0.793 262 T N -4.682 109.886 114.554 0.023 0.000 3.007 262 T HA -0.076 4.268 4.350 -0.010 0.000 0.270 262 T C 0.529 175.244 174.700 0.025 0.000 1.107 262 T CA 0.408 62.521 62.100 0.022 0.000 1.118 262 T CB -1.073 67.807 68.868 0.018 0.000 0.889 262 T HN 0.012 nan 8.240 nan 0.000 0.506 263 D N 1.663 122.093 120.400 0.050 0.000 2.571 263 D HA 0.127 4.761 4.640 -0.010 0.000 0.231 263 D C -0.221 176.093 176.300 0.022 0.000 1.133 263 D CA 0.354 54.406 54.000 0.087 0.000 0.862 263 D CB 0.467 41.385 40.800 0.196 0.000 1.179 263 D HN 0.378 nan 8.370 nan 0.000 0.474 264 L N 3.660 124.869 121.223 -0.023 0.000 2.283 264 L HA 0.368 4.703 4.340 -0.010 0.000 0.281 264 L C 0.183 176.938 176.870 -0.193 0.000 1.033 264 L CA -0.452 54.339 54.840 -0.082 0.000 0.848 264 L CB 0.572 42.591 42.059 -0.066 0.000 1.226 264 L HN 0.165 nan 8.230 nan 0.000 0.429 265 I N 3.800 124.239 120.570 -0.218 0.000 2.331 265 I HA 0.367 4.531 4.170 -0.010 0.000 0.292 265 I C -0.454 175.413 176.117 -0.418 0.000 0.998 265 I CA -0.587 60.485 61.300 -0.379 0.000 1.267 265 I CB 1.881 39.679 38.000 -0.336 0.000 1.386 265 I HN 0.195 nan 8.210 nan 0.000 0.476 266 V N 5.969 125.568 119.914 -0.526 0.000 2.482 266 V HA 0.236 4.350 4.120 -0.010 0.000 0.295 266 V C -0.337 175.476 176.094 -0.469 0.000 1.026 266 V CA -0.719 61.325 62.300 -0.427 0.000 0.856 266 V CB 1.553 33.187 31.823 -0.316 0.000 1.001 266 V HN 0.577 nan 8.190 nan 0.000 0.424 267 H N 4.690 123.674 119.070 -0.143 0.000 2.680 267 H HA 0.456 5.008 4.556 -0.006 0.000 0.224 267 H C -0.025 175.233 175.328 -0.117 0.000 1.866 267 H CA 0.045 56.005 56.048 -0.148 0.000 1.302 267 H CB 0.315 30.010 29.762 -0.112 0.000 1.709 267 H HN 0.634 nan 8.280 nan 0.000 0.537 268 Q N 0.414 120.186 119.800 -0.048 0.000 2.496 268 Q HA 0.312 4.647 4.340 -0.010 0.000 0.286 268 Q C -0.716 175.266 176.000 -0.030 0.000 1.103 268 Q CA -1.120 54.701 55.803 0.029 0.000 0.813 268 Q CB 2.170 30.986 28.738 0.130 0.000 1.444 268 Q HN 0.343 nan 8.270 nan 0.000 0.443 269 Y N 0.789 121.113 120.300 0.040 0.000 2.359 269 Y HA -0.091 4.454 4.550 -0.010 0.000 0.330 269 Y C 1.726 177.657 175.900 0.052 0.000 1.143 269 Y CA 0.697 58.812 58.100 0.024 0.000 1.318 269 Y CB 1.013 39.500 38.460 0.044 0.000 1.234 269 Y HN 0.800 nan 8.280 nan 0.000 0.522 270 S N 0.164 115.922 115.700 0.096 0.000 2.392 270 S HA -0.267 4.197 4.470 -0.010 0.000 0.232 270 S C 1.364 176.150 174.600 0.311 0.000 1.041 270 S CA 1.934 60.160 58.200 0.043 0.000 1.026 270 S CB -0.177 62.811 63.200 -0.353 0.000 0.845 270 S HN 0.761 nan 8.310 nan 0.000 0.465 271 D N 1.279 121.856 120.400 0.294 0.000 2.144 271 D HA -0.017 4.617 4.640 -0.010 0.000 0.200 271 D C 2.076 178.538 176.300 0.271 0.000 0.978 271 D CA 1.299 55.483 54.000 0.307 0.000 0.833 271 D CB -0.410 40.532 40.800 0.236 0.000 0.961 271 D HN 0.467 nan 8.370 nan 0.000 0.470 272 E N -0.186 120.170 120.200 0.259 0.000 2.106 272 E HA -0.102 4.242 4.350 -0.010 0.000 0.192 272 E C 1.719 178.452 176.600 0.222 0.000 0.984 272 E CA 0.268 56.795 56.400 0.213 0.000 0.806 272 E CB -0.351 29.480 29.700 0.218 0.000 0.750 272 E HN 0.196 nan 8.360 nan 0.000 0.458 273 F N 0.693 120.719 119.950 0.125 0.000 2.126 273 F HA -0.169 4.354 4.527 -0.008 0.000 0.299 273 F C 1.917 177.788 175.800 0.117 0.000 1.096 273 F CA 1.558 59.619 58.000 0.103 0.000 1.255 273 F CB -0.716 38.339 39.000 0.092 0.000 0.997 273 F HN 0.059 nan 8.300 nan 0.000 0.479 274 A N 0.434 123.289 122.820 0.058 0.000 1.845 274 A HA -0.173 4.141 4.320 -0.010 0.000 0.215 274 A C 2.213 179.651 177.584 -0.243 0.000 1.195 274 A CA 1.731 53.694 52.037 -0.123 0.000 0.616 274 A CB -0.937 18.124 19.000 0.102 0.000 0.832 274 A HN 0.438 nan 8.150 nan 0.000 0.443 275 E N -0.337 119.825 120.200 -0.064 0.000 2.070 275 E HA -0.279 4.066 4.350 -0.010 0.000 0.197 275 E C 2.196 178.736 176.600 -0.100 0.000 1.004 275 E CA 1.752 58.125 56.400 -0.046 0.000 0.805 275 E CB -0.399 29.354 29.700 0.089 0.000 0.744 275 E HN 0.777 nan 8.360 nan 0.000 0.451 276 Q N 0.261 120.012 119.800 -0.081 0.000 2.084 276 Q HA -0.068 4.267 4.340 -0.010 0.000 0.202 276 Q C 2.405 178.298 176.000 -0.177 0.000 0.978 276 Q CA 0.714 56.465 55.803 -0.086 0.000 0.844 276 Q CB -0.052 28.675 28.738 -0.019 0.000 0.898 276 Q HN 0.242 nan 8.270 nan 0.000 0.426 277 L N -0.209 120.821 121.223 -0.323 0.000 2.093 277 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 277 L C 2.114 178.804 176.870 -0.299 0.000 1.085 277 L CA 0.785 55.408 54.840 -0.361 0.000 0.755 277 L CB -0.088 41.630 42.059 -0.569 0.000 0.904 277 L HN 0.138 nan 8.230 nan 0.000 0.435 278 V N -0.220 119.514 119.914 -0.299 0.000 2.407 278 V HA -0.287 3.827 4.120 -0.010 0.000 0.248 278 V C 2.443 178.433 176.094 -0.173 0.000 1.055 278 V CA 1.865 64.008 62.300 -0.260 0.000 1.049 278 V CB -0.402 31.156 31.823 -0.442 0.000 0.662 278 V HN 0.498 nan 8.190 nan 0.000 0.455 279 E N -0.200 119.917 120.200 -0.138 0.000 2.047 279 E HA -0.202 4.142 4.350 -0.010 0.000 0.191 279 E C 2.183 178.713 176.600 -0.116 0.000 0.987 279 E CA 0.951 57.304 56.400 -0.079 0.000 0.799 279 E CB 0.020 29.692 29.700 -0.045 0.000 0.752 279 E HN 0.499 nan 8.360 nan 0.000 0.449 280 E N 0.360 120.469 120.200 -0.152 0.000 2.333 280 E HA -0.126 4.218 4.350 -0.010 0.000 0.198 280 E C 1.990 178.441 176.600 -0.247 0.000 1.007 280 E CA 0.514 56.818 56.400 -0.160 0.000 0.845 280 E CB 0.030 29.644 29.700 -0.142 0.000 0.766 280 E HN 0.367 nan 8.360 nan 0.000 0.507 281 L N -0.971 120.016 121.223 -0.392 0.000 2.477 281 L HA 0.135 4.470 4.340 -0.010 0.000 0.220 281 L C 1.240 177.776 176.870 -0.556 0.000 1.106 281 L CA 0.448 54.860 54.840 -0.713 0.000 0.851 281 L CB 0.104 41.331 42.059 -1.388 0.000 0.994 281 L HN 0.177 nan 8.230 nan 0.000 0.462 282 G N -0.920 107.746 108.800 -0.224 0.000 2.182 282 G HA2 -0.243 3.712 3.960 -0.010 0.000 0.248 282 G HA3 -0.243 3.712 3.960 -0.010 0.000 0.248 282 G C -0.123 174.950 174.900 0.288 0.000 1.042 282 G CA -0.101 45.011 45.100 0.019 0.000 0.775 282 G HN 0.342 nan 8.290 nan 0.000 0.501 283 W N 0.767 122.052 121.300 -0.025 0.000 2.862 283 W HA 0.299 4.954 4.660 -0.010 0.000 0.426 283 W C 1.695 178.244 176.519 0.050 0.000 0.950 283 W CA -0.240 57.103 57.345 -0.002 0.000 2.150 283 W CB -0.700 28.740 29.460 -0.032 0.000 1.161 283 W HN 0.574 nan 8.180 nan 0.000 0.696 284 Q N 0.118 120.064 119.800 0.243 0.000 2.234 284 Q HA -0.218 4.116 4.340 -0.010 0.000 0.206 284 Q C 1.668 177.795 176.000 0.213 0.000 0.980 284 Q CA 1.610 57.542 55.803 0.216 0.000 0.869 284 Q CB -0.050 28.771 28.738 0.138 0.000 0.912 284 Q HN 0.455 nan 8.270 nan 0.000 0.436 285 E N 1.266 121.563 120.200 0.162 0.000 2.051 285 E HA -0.165 4.179 4.350 -0.010 0.000 0.189 285 E C 0.894 177.548 176.600 0.090 0.000 0.979 285 E CA 1.164 57.625 56.400 0.103 0.000 0.803 285 E CB 0.231 29.971 29.700 0.067 0.000 0.761 285 E HN 0.306 nan 8.360 nan 0.000 0.451 286 D N -0.215 120.243 120.400 0.096 0.000 2.264 286 D HA -0.114 4.521 4.640 -0.010 0.000 0.208 286 D C 1.297 177.678 176.300 0.136 0.000 0.966 286 D CA 0.548 54.579 54.000 0.050 0.000 0.864 286 D CB -0.103 40.666 40.800 -0.050 0.000 0.933 286 D HN 0.173 nan 8.370 nan 0.000 0.499 287 F N 1.475 121.451 119.950 0.043 0.000 2.118 287 F HA -0.003 4.518 4.527 -0.010 0.000 0.293 287 F C 2.105 177.909 175.800 0.005 0.000 1.102 287 F CA 0.959 58.992 58.000 0.056 0.000 1.247 287 F CB 0.054 39.122 39.000 0.114 0.000 1.017 287 F HN -0.232 nan 8.300 nan 0.000 0.475 288 E N 0.871 121.088 120.200 0.029 0.000 2.204 288 E HA -0.209 4.136 4.350 -0.010 0.000 0.195 288 E C 2.217 178.731 176.600 -0.143 0.000 0.990 288 E CA 1.036 57.376 56.400 -0.101 0.000 0.821 288 E CB -0.349 29.355 29.700 0.007 0.000 0.750 288 E HN 0.415 nan 8.360 nan 0.000 0.477 289 K N 1.263 121.608 120.400 -0.092 0.000 2.116 289 K HA -0.062 4.252 4.320 -0.010 0.000 0.203 289 K C 2.020 178.526 176.600 -0.157 0.000 1.052 289 K CA 0.766 56.994 56.287 -0.098 0.000 0.952 289 K CB -0.404 32.064 32.500 -0.054 0.000 0.729 289 K HN 0.150 nan 8.250 nan 0.000 0.446 290 I N 1.397 121.853 120.570 -0.191 0.000 2.315 290 I HA -0.224 3.940 4.170 -0.010 0.000 0.248 290 I C 2.432 178.260 176.117 -0.481 0.000 1.117 290 I CA 0.761 61.910 61.300 -0.250 0.000 1.404 290 I CB -0.169 37.730 38.000 -0.169 0.000 1.071 290 I HN 0.043 nan 8.210 nan 0.000 0.419 291 L N -0.066 120.806 121.223 -0.584 0.000 2.027 291 L HA -0.178 4.157 4.340 -0.010 0.000 0.206 291 L C 2.635 179.246 176.870 -0.431 0.000 1.074 291 L CA 1.557 55.990 54.840 -0.680 0.000 0.745 291 L CB -1.013 40.684 42.059 -0.603 0.000 0.898 291 L HN 0.210 nan 8.230 nan 0.000 0.433 292 T N 0.167 114.552 114.554 -0.282 0.000 2.746 292 T HA -0.100 4.245 4.350 -0.010 0.000 0.267 292 T C 1.429 176.030 174.700 -0.165 0.000 1.039 292 T CA 1.170 63.161 62.100 -0.180 0.000 1.142 292 T CB -0.246 68.549 68.868 -0.123 0.000 0.866 292 T HN 0.378 nan 8.240 nan 0.000 0.444 293 A N 1.987 124.702 122.820 -0.175 0.000 2.478 293 A HA 0.205 4.519 4.320 -0.010 0.000 0.239 293 A C 0.544 178.041 177.584 -0.145 0.000 1.480 293 A CA 0.176 52.134 52.037 -0.132 0.000 1.308 293 A CB -0.232 18.702 19.000 -0.109 0.000 0.899 293 A HN 0.317 nan 8.150 nan 0.000 0.600 294 Q N 0.000 119.699 119.800 -0.168 0.000 2.315 294 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 294 Q CA 0.000 55.724 55.803 -0.131 0.000 1.022 294 Q CB 0.000 28.573 28.738 -0.276 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481