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 1e89_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGEA CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDWRD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA 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 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 1.783 121.753 119.914 0.093 0.000 2.644 2 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 2 V C 0.619 176.830 176.094 0.196 0.000 1.053 2 V CA -0.275 62.083 62.300 0.097 0.000 0.987 2 V CB 1.916 33.780 31.823 0.068 0.000 1.006 2 V HN 0.862 nan 8.190 nan 0.000 0.472 3 T N 3.329 117.983 114.554 0.166 0.000 2.794 3 T HA 0.738 5.088 4.350 -0.000 0.000 0.280 3 T C -0.131 174.706 174.700 0.229 0.000 0.987 3 T CA 0.045 62.315 62.100 0.284 0.000 0.993 3 T CB 1.246 70.172 68.868 0.097 0.000 0.939 3 T HN 1.017 nan 8.240 nan 0.000 0.449 4 A N 2.758 125.722 122.820 0.241 0.000 2.486 4 A HA 0.649 4.969 4.320 -0.000 0.000 0.289 4 A C -1.191 176.302 177.584 -0.150 0.000 1.176 4 A CA -0.719 51.216 52.037 -0.169 0.000 0.757 4 A CB 1.073 19.697 19.000 -0.626 0.000 1.337 4 A HN 0.967 nan 8.150 nan 0.000 0.423 5 H N 0.182 119.065 119.070 -0.312 0.000 2.581 5 H HA 0.593 5.149 4.556 -0.000 0.000 0.308 5 H C -1.599 173.528 175.328 -0.334 0.000 1.040 5 H CA -0.531 55.411 56.048 -0.176 0.000 1.231 5 H CB 0.357 30.082 29.762 -0.062 0.000 1.396 5 H HN 0.427 nan 8.280 nan 0.000 0.467 6 F N 4.146 124.170 119.950 0.123 0.000 2.422 6 F HA 0.317 4.843 4.527 -0.000 0.000 0.333 6 F C -0.292 175.408 175.800 -0.168 0.000 1.095 6 F CA -0.813 57.122 58.000 -0.109 0.000 1.038 6 F CB 1.672 40.550 39.000 -0.204 0.000 1.156 6 F HN 0.220 nan 8.300 nan 0.000 0.483 7 V N 5.021 124.839 119.914 -0.159 0.000 2.378 7 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 7 V C -0.245 175.611 176.094 -0.396 0.000 1.016 7 V CA -0.754 61.345 62.300 -0.335 0.000 0.840 7 V CB 1.336 32.913 31.823 -0.411 0.000 0.994 7 V HN 0.524 nan 8.190 nan 0.000 0.431 8 L N 5.925 126.812 121.223 -0.560 0.000 2.289 8 L HA 0.595 4.934 4.340 -0.000 0.000 0.285 8 L C -0.717 175.800 176.870 -0.587 0.000 1.049 8 L CA -0.475 53.770 54.840 -0.991 0.000 0.804 8 L CB 1.437 42.453 42.059 -1.737 0.000 1.195 8 L HN 0.394 nan 8.230 nan 0.000 0.428 9 I N 3.275 123.692 120.570 -0.255 0.000 2.439 9 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 9 I C 0.377 176.671 176.117 0.295 0.000 1.021 9 I CA -0.547 60.756 61.300 0.004 0.000 1.091 9 I CB 1.190 39.120 38.000 -0.117 0.000 1.242 9 I HN 0.662 nan 8.210 nan 0.000 0.439 10 H N 3.398 122.686 119.070 0.363 0.000 2.730 10 H HA 0.217 4.773 4.556 -0.000 0.000 0.376 10 H C -0.442 174.928 175.328 0.070 0.000 1.299 10 H CA -0.101 55.986 56.048 0.064 0.000 1.447 10 H CB 0.890 30.595 29.762 -0.095 0.000 1.493 10 H HN 0.491 nan 8.280 nan 0.000 0.619 11 T N 0.320 114.900 114.554 0.044 0.000 2.881 11 T HA 0.385 4.735 4.350 -0.000 0.000 0.278 11 T C 0.886 175.857 174.700 0.452 0.000 0.982 11 T CA -0.603 61.593 62.100 0.160 0.000 0.989 11 T CB 0.119 68.991 68.868 0.006 0.000 1.058 11 T HN 0.588 nan 8.240 nan 0.000 0.529 12 I N 0.488 121.333 120.570 0.458 0.000 2.932 12 I HA 0.148 4.318 4.170 -0.000 0.000 0.295 12 I C 1.004 177.444 176.117 0.537 0.000 1.227 12 I CA -0.548 61.014 61.300 0.437 0.000 1.429 12 I CB -0.554 37.589 38.000 0.239 0.000 1.339 12 I HN 0.912 nan 8.210 nan 0.000 0.589 13 C N 1.227 120.798 119.300 0.451 0.000 5.688 13 C HA -0.215 4.245 4.460 -0.000 0.000 0.291 13 C C 0.977 176.186 174.990 0.366 0.000 2.111 13 C CA 1.310 60.548 59.018 0.368 0.000 1.870 13 C CB -3.383 24.558 27.740 0.334 0.000 2.828 13 C HN 1.018 nan 8.230 nan 0.000 0.449 14 H N 0.008 119.260 119.070 0.305 0.000 2.885 14 H HA 0.712 5.267 4.556 -0.000 0.000 0.263 14 H C 0.807 175.931 175.328 -0.339 0.000 1.564 14 H CA 0.952 57.091 56.048 0.150 0.000 1.632 14 H CB 0.167 29.870 29.762 -0.099 0.000 1.650 14 H HN 0.621 nan 8.280 nan 0.000 0.928 15 G N -1.991 106.336 108.800 -0.788 0.000 2.682 15 G HA2 0.450 4.410 3.960 -0.000 0.000 0.303 15 G HA3 0.450 4.410 3.960 -0.000 0.000 0.303 15 G C 0.152 174.631 174.900 -0.703 0.000 1.341 15 G CA -0.190 44.367 45.100 -0.905 0.000 0.784 15 G HN 0.640 nan 8.290 nan 0.000 0.497 16 A N -0.228 122.499 122.820 -0.155 0.000 1.972 16 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 16 A C 2.024 179.651 177.584 0.071 0.000 1.169 16 A CA 2.113 54.217 52.037 0.111 0.000 0.635 16 A CB -1.112 17.983 19.000 0.157 0.000 0.810 16 A HN 1.149 nan 8.150 nan 0.000 0.446 17 W N 0.983 122.340 121.300 0.095 0.000 2.296 17 W HA -0.272 4.387 4.660 -0.000 0.000 0.296 17 W C 1.121 177.723 176.519 0.140 0.000 1.220 17 W CA 1.432 58.830 57.345 0.088 0.000 1.223 17 W CB -1.236 28.220 29.460 -0.007 0.000 1.139 17 W HN 0.387 nan 8.180 nan 0.000 0.534 18 I N -1.571 118.577 120.570 -0.704 0.000 2.756 18 I HA -0.103 4.067 4.170 -0.000 0.000 0.262 18 I C 1.536 177.408 176.117 -0.408 0.000 1.225 18 I CA 1.042 61.982 61.300 -0.601 0.000 1.472 18 I CB -1.218 36.183 38.000 -0.998 0.000 1.094 18 I HN -0.128 nan 8.210 nan 0.000 0.454 19 W N 1.782 123.032 121.300 -0.082 0.000 3.388 19 W HA 0.143 4.803 4.660 -0.000 0.000 0.324 19 W C 2.292 178.802 176.519 -0.015 0.000 1.250 19 W CA -0.216 57.075 57.345 -0.091 0.000 1.809 19 W CB -0.565 28.826 29.460 -0.116 0.000 1.083 19 W HN 0.295 nan 8.180 nan 0.000 0.685 20 H N -0.166 119.009 119.070 0.176 0.000 2.543 20 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 20 H C 1.255 176.653 175.328 0.116 0.000 1.037 20 H CA 1.013 57.152 56.048 0.152 0.000 1.250 20 H CB 0.145 30.004 29.762 0.162 0.000 1.373 20 H HN 0.146 nan 8.280 nan 0.000 0.580 21 K N 0.120 120.309 120.400 -0.353 0.000 2.287 21 K HA 0.051 4.370 4.320 -0.000 0.000 0.199 21 K C 2.263 178.823 176.600 -0.066 0.000 1.061 21 K CA 0.146 56.288 56.287 -0.240 0.000 0.976 21 K CB -0.093 32.236 32.500 -0.285 0.000 0.898 21 K HN 0.190 nan 8.250 nan 0.000 0.492 22 L N 2.583 123.805 121.223 -0.001 0.000 2.056 22 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 22 L C 2.422 179.296 176.870 0.007 0.000 1.078 22 L CA 1.812 56.672 54.840 0.033 0.000 0.749 22 L CB -0.409 41.736 42.059 0.142 0.000 0.901 22 L HN 0.044 nan 8.230 nan 0.000 0.433 23 K N -0.034 120.390 120.400 0.040 0.000 2.020 23 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 23 K C -0.620 175.991 176.600 0.018 0.000 1.050 23 K CA 2.141 58.438 56.287 0.017 0.000 0.929 23 K CB -1.132 31.403 32.500 0.058 0.000 0.714 23 K HN 0.321 nan 8.250 nan 0.000 0.443 24 P HA -0.119 nan 4.420 nan 0.000 0.219 24 P C 0.991 178.296 177.300 0.008 0.000 1.150 24 P CA 1.783 64.896 63.100 0.021 0.000 0.814 24 P CB -0.021 31.696 31.700 0.030 0.000 0.787 25 A N 0.452 123.270 122.820 -0.002 0.000 1.902 25 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 25 A C 2.437 180.018 177.584 -0.004 0.000 1.181 25 A CA 1.458 53.489 52.037 -0.009 0.000 0.623 25 A CB -1.637 17.352 19.000 -0.017 0.000 0.818 25 A HN 0.133 nan 8.150 nan 0.000 0.443 26 L N -0.870 120.349 121.223 -0.007 0.000 2.093 26 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 26 L C 2.521 179.445 176.870 0.090 0.000 1.085 26 L CA 1.443 56.314 54.840 0.052 0.000 0.755 26 L CB -0.512 41.521 42.059 -0.043 0.000 0.904 26 L HN 0.467 nan 8.230 nan 0.000 0.435 27 E N -0.155 120.073 120.200 0.046 0.000 2.150 27 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 27 E C 2.243 178.836 176.600 -0.011 0.000 0.985 27 E CA 0.485 56.902 56.400 0.030 0.000 0.814 27 E CB 0.014 29.730 29.700 0.025 0.000 0.752 27 E HN 0.371 nan 8.360 nan 0.000 0.466 28 R N 0.358 120.849 120.500 -0.015 0.000 2.159 28 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 28 R C 1.769 178.032 176.300 -0.062 0.000 1.131 28 R CA 1.099 57.181 56.100 -0.029 0.000 0.982 28 R CB -0.101 30.187 30.300 -0.021 0.000 0.868 28 R HN 0.043 nan 8.270 nan 0.000 0.453 29 A N -0.377 122.379 122.820 -0.107 0.000 2.337 29 A HA 0.300 4.620 4.320 -0.000 0.000 0.227 29 A C 1.222 178.608 177.584 -0.331 0.000 1.259 29 A CA 0.550 52.460 52.037 -0.211 0.000 0.870 29 A CB 0.150 18.996 19.000 -0.258 0.000 0.927 29 A HN 0.410 nan 8.150 nan 0.000 0.497 30 G N -0.839 107.841 108.800 -0.199 0.000 2.179 30 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 30 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 30 G C 0.143 174.996 174.900 -0.079 0.000 0.977 30 G CA 0.292 45.310 45.100 -0.137 0.000 0.641 30 G HN 0.651 nan 8.290 nan 0.000 0.533 31 H N 0.199 119.317 119.070 0.080 0.000 2.607 31 H HA 0.476 5.032 4.556 -0.000 0.000 0.367 31 H C 0.511 175.885 175.328 0.075 0.000 1.181 31 H CA 0.023 56.152 56.048 0.135 0.000 1.402 31 H CB 1.097 31.045 29.762 0.310 0.000 1.474 31 H HN 0.065 nan 8.280 nan 0.000 0.596 32 K N 1.899 122.400 120.400 0.168 0.000 2.172 32 K HA 0.330 4.650 4.320 -0.000 0.000 0.276 32 K C -1.151 175.496 176.600 0.078 0.000 1.013 32 K CA -0.647 55.619 56.287 -0.035 0.000 0.913 32 K CB 0.726 33.025 32.500 -0.335 0.000 1.055 32 K HN 0.314 nan 8.250 nan 0.000 0.461 33 V N 2.977 122.924 119.914 0.055 0.000 2.638 33 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 33 V C -0.530 175.599 176.094 0.058 0.000 1.052 33 V CA -0.811 61.554 62.300 0.109 0.000 0.885 33 V CB 2.179 34.032 31.823 0.050 0.000 0.999 33 V HN 0.780 nan 8.190 nan 0.000 0.424 34 T N 4.108 118.692 114.554 0.049 0.000 2.791 34 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 34 T C -0.136 174.435 174.700 -0.216 0.000 0.999 34 T CA -0.279 61.772 62.100 -0.082 0.000 0.952 34 T CB 1.450 70.198 68.868 -0.201 0.000 0.938 34 T HN 0.914 nan 8.240 nan 0.000 0.444 35 A N 4.513 127.244 122.820 -0.149 0.000 2.287 35 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 35 A C -0.516 177.031 177.584 -0.062 0.000 1.220 35 A CA -0.648 51.309 52.037 -0.132 0.000 0.835 35 A CB 0.385 19.387 19.000 0.003 0.000 1.180 35 A HN 0.833 nan 8.150 nan 0.000 0.500 36 L N 2.024 123.202 121.223 -0.074 0.000 2.325 36 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 36 L C -0.669 176.271 176.870 0.116 0.000 1.023 36 L CA -1.017 53.804 54.840 -0.032 0.000 0.811 36 L CB 1.711 43.686 42.059 -0.141 0.000 1.249 36 L HN 0.561 nan 8.230 nan 0.000 0.431 37 D N 2.857 123.324 120.400 0.112 0.000 2.264 37 D HA 0.320 4.960 4.640 -0.000 0.000 0.250 37 D C 0.197 176.588 176.300 0.151 0.000 1.113 37 D CA -0.240 53.866 54.000 0.177 0.000 0.871 37 D CB 1.398 42.260 40.800 0.104 0.000 1.167 37 D HN 0.185 nan 8.370 nan 0.000 0.447 38 M N 0.841 120.611 119.600 0.284 0.000 2.055 38 M HA 0.319 4.798 4.480 -0.000 0.000 0.279 38 M C 0.592 176.884 176.300 -0.013 0.000 1.236 38 M CA -0.774 54.458 55.300 -0.114 0.000 1.074 38 M CB 0.040 32.236 32.600 -0.674 0.000 1.394 38 M HN 0.328 nan 8.290 nan 0.000 0.492 39 A N 0.844 123.610 122.820 -0.090 0.000 2.498 39 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 39 A C 0.982 178.710 177.584 0.239 0.000 1.068 39 A CA 0.454 52.545 52.037 0.090 0.000 0.766 39 A CB -0.572 18.495 19.000 0.111 0.000 1.003 39 A HN 1.528 nan 8.150 nan 0.000 0.497 40 A N 1.877 124.805 122.820 0.181 0.000 2.798 40 A HA -0.075 4.245 4.320 -0.000 0.000 0.282 40 A C 0.653 178.367 177.584 0.218 0.000 1.464 40 A CA 1.296 53.441 52.037 0.180 0.000 0.844 40 A CB -2.329 16.789 19.000 0.197 0.000 1.006 40 A HN 1.610 nan 8.150 nan 0.000 0.577 41 S N -1.916 113.916 115.700 0.220 0.000 2.599 41 S HA 0.820 5.290 4.470 -0.000 0.000 0.294 41 S C 1.179 175.846 174.600 0.112 0.000 1.094 41 S CA 0.199 58.526 58.200 0.211 0.000 0.931 41 S CB 1.710 65.125 63.200 0.359 0.000 1.093 41 S HN 2.341 nan 8.310 nan 0.000 0.488 42 G N 1.850 110.720 108.800 0.116 0.000 2.651 42 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.315 42 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.315 42 G C 0.538 175.508 174.900 0.117 0.000 1.258 42 G CA 0.767 45.981 45.100 0.189 0.000 1.002 42 G HN 1.311 nan 8.290 nan 0.000 0.551 43 I N -0.754 119.874 120.570 0.096 0.000 3.855 43 I HA 0.361 4.531 4.170 -0.000 0.000 0.327 43 I C 0.522 176.671 176.117 0.054 0.000 1.359 43 I CA 0.024 61.358 61.300 0.057 0.000 1.142 43 I CB 0.137 38.162 38.000 0.042 0.000 1.041 43 I HN 0.360 nan 8.210 nan 0.000 0.403 44 D N 4.410 124.851 120.400 0.068 0.000 2.458 44 D HA 0.019 4.658 4.640 -0.000 0.000 0.243 44 D C -1.211 175.119 176.300 0.051 0.000 1.146 44 D CA -1.028 53.009 54.000 0.063 0.000 0.877 44 D CB 1.507 42.356 40.800 0.081 0.000 1.176 44 D HN 0.162 nan 8.370 nan 0.000 0.461 45 P HA -0.001 nan 4.420 nan 0.000 0.236 45 P C 0.219 177.534 177.300 0.024 0.000 1.177 45 P CA 0.305 63.420 63.100 0.026 0.000 0.773 45 P CB 0.476 32.187 31.700 0.020 0.000 0.878 46 R N 0.412 120.934 120.500 0.037 0.000 2.539 46 R HA 0.230 4.570 4.340 -0.000 0.000 0.275 46 R C 0.686 177.005 176.300 0.031 0.000 1.077 46 R CA -0.251 55.869 56.100 0.033 0.000 1.097 46 R CB 0.343 30.673 30.300 0.051 0.000 1.018 46 R HN 0.099 nan 8.270 nan 0.000 0.483 47 Q N 1.472 121.272 119.800 0.000 0.000 2.205 47 Q HA 0.105 4.445 4.340 -0.000 0.000 0.249 47 Q C 0.860 176.844 176.000 -0.027 0.000 0.948 47 Q CA -0.434 55.355 55.803 -0.024 0.000 0.895 47 Q CB 1.311 30.007 28.738 -0.069 0.000 1.249 47 Q HN 0.516 nan 8.270 nan 0.000 0.458 48 I N 1.374 121.928 120.570 -0.025 0.000 2.493 48 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 48 I C 1.071 177.076 176.117 -0.188 0.000 1.160 48 I CA 1.410 62.727 61.300 0.028 0.000 1.445 48 I CB 0.151 38.204 38.000 0.088 0.000 1.086 48 I HN 0.578 nan 8.210 nan 0.000 0.433 49 E N 0.030 119.920 120.200 -0.516 0.000 2.478 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 49 E C 1.737 177.906 176.600 -0.719 0.000 1.046 49 E CA 0.795 56.425 56.400 -1.283 0.000 0.870 49 E CB -0.275 28.896 29.700 -0.881 0.000 0.818 49 E HN 0.767 nan 8.360 nan 0.000 0.527 50 Q N -0.035 119.613 119.800 -0.254 0.000 2.319 50 Q HA 0.096 4.435 4.340 -0.000 0.000 0.202 50 Q C -0.023 176.019 176.000 0.071 0.000 0.896 50 Q CA 0.032 55.793 55.803 -0.069 0.000 0.942 50 Q CB 0.465 29.184 28.738 -0.031 0.000 1.083 50 Q HN 0.033 nan 8.270 nan 0.000 0.510 51 I N 2.043 122.719 120.570 0.177 0.000 2.359 51 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 51 I C -0.113 176.265 176.117 0.434 0.000 0.987 51 I CA -0.669 60.795 61.300 0.273 0.000 1.225 51 I CB 1.305 39.518 38.000 0.356 0.000 1.366 51 I HN 0.231 nan 8.210 nan 0.000 0.466 52 N N 2.695 121.516 118.700 0.203 0.000 2.220 52 N HA 0.056 4.796 4.740 -0.000 0.000 0.195 52 N C -0.164 175.347 175.510 0.002 0.000 1.123 52 N CA -0.103 53.088 53.050 0.235 0.000 0.874 52 N CB 0.580 39.165 38.487 0.163 0.000 0.995 52 N HN 0.737 nan 8.380 nan 0.000 0.498 53 S N -1.943 113.451 115.700 -0.509 0.000 2.611 53 S HA 0.268 4.738 4.470 -0.000 0.000 0.268 53 S C -0.197 173.819 174.600 -0.973 0.000 1.156 53 S CA -0.838 56.983 58.200 -0.631 0.000 0.817 53 S CB 0.283 63.396 63.200 -0.145 0.000 1.122 53 S HN -0.049 nan 8.310 nan 0.000 0.466 54 F N 1.342 120.939 119.950 -0.589 0.000 2.325 54 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 54 F C 1.560 177.378 175.800 0.030 0.000 1.090 54 F CA 1.552 59.457 58.000 -0.157 0.000 1.392 54 F CB -0.281 38.796 39.000 0.129 0.000 1.053 54 F HN 0.730 nan 8.300 nan 0.000 0.521 55 D N -0.268 120.229 120.400 0.161 0.000 2.123 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 55 D C 2.088 178.426 176.300 0.062 0.000 0.976 55 D CA 1.335 55.421 54.000 0.144 0.000 0.831 55 D CB -0.135 40.730 40.800 0.109 0.000 0.974 55 D HN 0.327 nan 8.370 nan 0.000 0.469 56 E N -0.501 119.691 120.200 -0.014 0.000 2.077 56 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 56 E C 1.768 178.370 176.600 0.002 0.000 0.989 56 E CA 0.609 57.002 56.400 -0.011 0.000 0.800 56 E CB -0.177 29.503 29.700 -0.033 0.000 0.746 56 E HN 0.401 nan 8.360 nan 0.000 0.452 57 Y N 1.488 121.671 120.300 -0.195 0.000 2.256 57 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 57 Y C 2.025 177.871 175.900 -0.090 0.000 1.155 57 Y CA 1.487 59.486 58.100 -0.168 0.000 1.203 57 Y CB -0.101 38.137 38.460 -0.370 0.000 0.980 57 Y HN -0.130 nan 8.280 nan 0.000 0.530 58 S N 0.705 116.305 115.700 -0.167 0.000 2.561 58 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 58 S C 1.772 176.329 174.600 -0.072 0.000 0.977 58 S CA 0.618 58.733 58.200 -0.141 0.000 0.926 58 S CB -0.327 62.911 63.200 0.063 0.000 0.769 58 S HN 0.555 nan 8.310 nan 0.000 0.533 59 E N 2.368 122.544 120.200 -0.041 0.000 2.086 59 E HA -0.198 4.152 4.350 -0.000 0.000 0.205 59 E C -1.110 175.492 176.600 0.004 0.000 1.027 59 E CA 1.914 58.318 56.400 0.006 0.000 0.830 59 E CB -1.251 28.457 29.700 0.014 0.000 0.751 59 E HN 0.332 nan 8.360 nan 0.000 0.456 60 P HA -0.142 nan 4.420 nan 0.000 0.216 60 P C 1.691 179.002 177.300 0.018 0.000 1.150 60 P CA 1.044 64.144 63.100 -0.000 0.000 0.837 60 P CB -0.186 31.500 31.700 -0.023 0.000 0.786 61 L N -1.031 120.179 121.223 -0.022 0.000 2.044 61 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 61 L C 2.105 179.008 176.870 0.055 0.000 1.075 61 L CA 1.750 56.592 54.840 0.002 0.000 0.747 61 L CB -1.319 40.716 42.059 -0.040 0.000 0.903 61 L HN -0.127 nan 8.230 nan 0.000 0.435 62 L N -1.271 119.993 121.223 0.068 0.000 2.093 62 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 62 L C 2.309 179.190 176.870 0.018 0.000 1.085 62 L CA 1.495 56.406 54.840 0.119 0.000 0.755 62 L CB -1.154 41.044 42.059 0.231 0.000 0.904 62 L HN 0.258 nan 8.230 nan 0.000 0.435 63 T N -0.015 114.565 114.554 0.044 0.000 2.708 63 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 63 T C 1.611 176.291 174.700 -0.032 0.000 1.037 63 T CA 1.410 63.523 62.100 0.021 0.000 1.146 63 T CB -0.364 68.532 68.868 0.046 0.000 0.865 63 T HN 0.225 nan 8.240 nan 0.000 0.435 64 F N 1.853 121.731 119.950 -0.121 0.000 2.065 64 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 64 F C 1.947 177.610 175.800 -0.228 0.000 1.112 64 F CA 1.347 59.263 58.000 -0.139 0.000 1.212 64 F CB -0.561 38.363 39.000 -0.127 0.000 0.975 64 F HN 0.041 nan 8.300 nan 0.000 0.476 65 L N -0.016 120.989 121.223 -0.364 0.000 2.083 65 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 65 L C 2.425 178.812 176.870 -0.805 0.000 1.083 65 L CA 1.609 56.044 54.840 -0.675 0.000 0.752 65 L CB -0.759 40.784 42.059 -0.860 0.000 0.899 65 L HN 0.195 nan 8.230 nan 0.000 0.433 66 E N 1.019 120.831 120.200 -0.646 0.000 2.085 66 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 66 E C 1.866 178.340 176.600 -0.210 0.000 0.994 66 E CA 1.579 57.822 56.400 -0.262 0.000 0.801 66 E CB 0.039 29.721 29.700 -0.030 0.000 0.743 66 E HN 0.312 nan 8.360 nan 0.000 0.453 67 K N -0.257 119.974 120.400 -0.282 0.000 2.426 67 K HA 0.147 4.467 4.320 -0.000 0.000 0.193 67 K C 0.199 176.608 176.600 -0.317 0.000 1.028 67 K CA -0.266 55.874 56.287 -0.244 0.000 1.047 67 K CB 0.175 32.549 32.500 -0.209 0.000 0.821 67 K HN 0.162 nan 8.250 nan 0.000 0.513 68 L N 3.388 124.342 121.223 -0.449 0.000 2.540 68 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 68 L C -2.170 174.575 176.870 -0.208 0.000 1.212 68 L CA -1.477 53.120 54.840 -0.405 0.000 0.893 68 L CB 0.326 42.147 42.059 -0.396 0.000 1.138 68 L HN -0.131 nan 8.230 nan 0.000 0.491 69 P HA -0.011 nan 4.420 nan 0.000 0.268 69 P C -0.758 176.504 177.300 -0.064 0.000 1.205 69 P CA -0.365 62.686 63.100 -0.081 0.000 0.771 69 P CB 0.416 32.083 31.700 -0.055 0.000 0.858 70 Q N 2.650 122.424 119.800 -0.044 0.000 2.398 70 Q HA 0.113 4.453 4.340 -0.000 0.000 0.329 70 Q C 1.336 177.323 176.000 -0.021 0.000 1.079 70 Q CA 2.052 57.839 55.803 -0.027 0.000 1.041 70 Q CB -0.953 27.775 28.738 -0.017 0.000 1.084 70 Q HN 0.794 nan 8.270 nan 0.000 0.386 71 G N 3.046 111.836 108.800 -0.017 0.000 2.205 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 71 G C -0.219 174.672 174.900 -0.015 0.000 0.980 71 G CA 0.297 45.390 45.100 -0.012 0.000 0.632 71 G HN 0.625 nan 8.290 nan 0.000 0.533 72 E N 0.633 120.818 120.200 -0.025 0.000 2.343 72 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 72 E C 0.043 176.621 176.600 -0.037 0.000 1.047 72 E CA -0.041 56.346 56.400 -0.020 0.000 0.874 72 E CB 0.851 30.542 29.700 -0.015 0.000 1.033 72 E HN 0.323 nan 8.360 nan 0.000 0.409 73 K N 1.043 121.421 120.400 -0.037 0.000 2.375 73 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 73 K C -0.826 175.717 176.600 -0.094 0.000 0.942 73 K CA -0.780 55.472 56.287 -0.057 0.000 0.806 73 K CB 2.147 34.622 32.500 -0.041 0.000 1.227 73 K HN 0.337 nan 8.250 nan 0.000 0.430 74 V N -1.019 118.817 119.914 -0.131 0.000 3.046 74 V HA 0.634 4.754 4.120 -0.000 0.000 0.316 74 V C -0.453 175.517 176.094 -0.207 0.000 1.104 74 V CA -1.073 61.102 62.300 -0.208 0.000 1.006 74 V CB 1.632 33.303 31.823 -0.253 0.000 1.058 74 V HN 0.652 nan 8.190 nan 0.000 0.440 75 I N 2.612 123.005 120.570 -0.294 0.000 2.330 75 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 75 I C -0.534 175.489 176.117 -0.157 0.000 1.001 75 I CA -0.355 60.808 61.300 -0.227 0.000 1.193 75 I CB 1.476 39.265 38.000 -0.353 0.000 1.345 75 I HN 0.491 nan 8.210 nan 0.000 0.461 76 I N 7.050 127.532 120.570 -0.148 0.000 2.315 76 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 76 I C -0.317 175.672 176.117 -0.214 0.000 1.006 76 I CA -0.697 60.494 61.300 -0.181 0.000 1.265 76 I CB 1.387 39.290 38.000 -0.162 0.000 1.387 76 I HN 0.194 nan 8.210 nan 0.000 0.475 77 V N 5.509 125.269 119.914 -0.256 0.000 2.370 77 V HA 0.638 4.758 4.120 -0.000 0.000 0.283 77 V C 0.512 176.439 176.094 -0.279 0.000 1.023 77 V CA -0.454 61.673 62.300 -0.288 0.000 0.857 77 V CB 1.347 32.944 31.823 -0.377 0.000 0.985 77 V HN 0.911 nan 8.190 nan 0.000 0.443 78 G N 3.754 112.441 108.800 -0.189 0.000 2.530 78 G HA2 0.713 4.673 3.960 -0.000 0.000 0.316 78 G HA3 0.713 4.673 3.960 -0.000 0.000 0.316 78 G C -0.782 174.152 174.900 0.058 0.000 1.298 78 G CA -0.569 44.502 45.100 -0.048 0.000 0.948 78 G HN 0.807 nan 8.290 nan 0.000 0.486 79 E N 1.651 121.906 120.200 0.091 0.000 2.222 79 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 79 E C 1.050 177.599 176.600 -0.086 0.000 0.982 79 E CA -0.055 56.309 56.400 -0.059 0.000 0.842 79 E CB 1.974 31.445 29.700 -0.382 0.000 1.144 79 E HN 1.167 nan 8.360 nan 0.000 0.397 80 A N 1.795 124.481 122.820 -0.222 0.000 5.172 80 A HA -0.386 3.934 4.320 -0.000 0.000 0.351 80 A C 1.733 179.430 177.584 0.188 0.000 1.659 80 A CA 1.935 53.762 52.037 -0.350 0.000 0.696 80 A CB -2.231 16.604 19.000 -0.276 0.000 1.492 80 A HN 0.944 nan 8.150 nan 0.000 0.407 81 C N 0.451 119.963 119.300 0.354 0.000 2.500 81 C HA 0.399 4.859 4.460 -0.000 0.000 0.273 81 C C 3.007 178.241 174.990 0.408 0.000 1.428 81 C CA 0.684 59.980 59.018 0.462 0.000 1.766 81 C CB -1.730 26.338 27.740 0.547 0.000 1.817 81 C HN 1.072 nan 8.230 nan 0.000 0.543 82 A N 1.124 124.124 122.820 0.301 0.000 2.178 82 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 82 A C 2.314 180.017 177.584 0.198 0.000 1.157 82 A CA 1.499 53.684 52.037 0.246 0.000 0.689 82 A CB -0.788 18.278 19.000 0.110 0.000 0.787 82 A HN 0.553 nan 8.150 nan 0.000 0.465 83 G N 0.054 109.013 108.800 0.265 0.000 2.450 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 83 G C 1.438 176.451 174.900 0.187 0.000 1.130 83 G CA 1.082 46.410 45.100 0.380 0.000 0.760 83 G HN 0.487 nan 8.290 nan 0.000 0.557 84 L N 0.365 121.650 121.223 0.102 0.000 2.109 84 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 84 L C 2.675 179.564 176.870 0.032 0.000 1.086 84 L CA 0.662 55.455 54.840 -0.078 0.000 0.760 84 L CB -0.311 41.495 42.059 -0.422 0.000 0.910 84 L HN 0.168 nan 8.230 nan 0.000 0.437 85 N N 0.357 119.203 118.700 0.244 0.000 2.142 85 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 85 N C 1.939 177.475 175.510 0.042 0.000 1.023 85 N CA 1.392 54.567 53.050 0.209 0.000 0.852 85 N CB -0.112 38.475 38.487 0.167 0.000 0.998 85 N HN 0.346 nan 8.380 nan 0.000 0.424 86 I N 1.569 122.130 120.570 -0.015 0.000 2.163 86 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 86 I C 2.511 178.568 176.117 -0.100 0.000 1.085 86 I CA 1.118 62.391 61.300 -0.046 0.000 1.347 86 I CB -0.377 37.563 38.000 -0.100 0.000 1.044 86 I HN 0.066 nan 8.210 nan 0.000 0.408 87 A N 1.033 123.592 122.820 -0.435 0.000 1.902 87 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 87 A C 2.300 179.508 177.584 -0.625 0.000 1.181 87 A CA 1.528 52.889 52.037 -1.127 0.000 0.623 87 A CB -0.846 16.726 19.000 -2.380 0.000 0.818 87 A HN 0.379 nan 8.150 nan 0.000 0.443 88 I N -0.243 120.163 120.570 -0.274 0.000 2.163 88 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 88 I C 2.975 179.160 176.117 0.114 0.000 1.085 88 I CA 1.244 62.614 61.300 0.116 0.000 1.347 88 I CB -0.346 37.789 38.000 0.227 0.000 1.044 88 I HN 0.365 nan 8.210 nan 0.000 0.408 89 A N 0.540 123.422 122.820 0.103 0.000 1.930 89 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 89 A C 2.512 180.217 177.584 0.202 0.000 1.175 89 A CA 1.672 53.824 52.037 0.191 0.000 0.627 89 A CB -0.779 18.308 19.000 0.145 0.000 0.815 89 A HN 0.436 nan 8.150 nan 0.000 0.443 90 A N -0.255 122.651 122.820 0.143 0.000 1.969 90 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 90 A C 1.702 179.378 177.584 0.152 0.000 1.169 90 A CA 1.826 53.966 52.037 0.171 0.000 0.635 90 A CB -0.485 18.671 19.000 0.260 0.000 0.810 90 A HN 0.413 nan 8.150 nan 0.000 0.445 91 D N -0.740 119.747 120.400 0.145 0.000 2.269 91 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 91 D C 2.157 178.466 176.300 0.015 0.000 0.963 91 D CA 0.795 54.869 54.000 0.124 0.000 0.864 91 D CB -0.091 40.823 40.800 0.190 0.000 0.936 91 D HN 0.480 nan 8.370 nan 0.000 0.505 92 R N -1.098 119.366 120.500 -0.060 0.000 2.175 92 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 92 R C 0.402 176.331 176.300 -0.617 0.000 1.018 92 R CA 0.447 56.326 56.100 -0.369 0.000 1.029 92 R CB 0.456 30.449 30.300 -0.511 0.000 0.959 92 R HN 0.198 nan 8.270 nan 0.000 0.480 93 Y N -0.567 119.756 120.300 0.039 0.000 2.658 93 Y HA 0.138 4.688 4.550 -0.000 0.000 0.273 93 Y C 1.041 176.952 175.900 0.018 0.000 0.992 93 Y CA -0.646 57.466 58.100 0.020 0.000 1.105 93 Y CB 0.622 39.087 38.460 0.009 0.000 1.188 93 Y HN -0.219 nan 8.280 nan 0.000 0.616 94 V N 0.445 120.426 119.914 0.112 0.000 2.453 94 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 94 V C 1.414 177.547 176.094 0.065 0.000 1.068 94 V CA 2.605 64.956 62.300 0.085 0.000 1.070 94 V CB 0.121 31.980 31.823 0.060 0.000 0.664 94 V HN 0.466 nan 8.190 nan 0.000 0.461 95 D N -0.732 119.708 120.400 0.065 0.000 2.349 95 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 95 D C 1.847 178.168 176.300 0.036 0.000 1.029 95 D CA 0.537 54.562 54.000 0.043 0.000 0.879 95 D CB 0.029 40.851 40.800 0.037 0.000 0.906 95 D HN 0.527 nan 8.370 nan 0.000 0.528 96 K N 0.061 120.494 120.400 0.055 0.000 2.404 96 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 96 K C 0.478 177.070 176.600 -0.014 0.000 1.023 96 K CA 0.136 56.429 56.287 0.012 0.000 1.094 96 K CB 1.232 33.733 32.500 0.003 0.000 0.841 96 K HN 0.075 nan 8.250 nan 0.000 0.523 97 I N 0.727 121.298 120.570 0.001 0.000 2.382 97 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 97 I C 0.887 176.978 176.117 -0.043 0.000 1.007 97 I CA -0.390 60.896 61.300 -0.024 0.000 1.142 97 I CB 1.802 39.807 38.000 0.007 0.000 1.289 97 I HN -0.030 nan 8.210 nan 0.000 0.453 98 A N 5.331 128.113 122.820 -0.064 0.000 1.929 98 A HA 0.482 4.802 4.320 -0.000 0.000 0.216 98 A C 1.020 178.541 177.584 -0.105 0.000 1.176 98 A CA 1.362 53.367 52.037 -0.053 0.000 0.628 98 A CB 0.050 19.021 19.000 -0.047 0.000 0.816 98 A HN 0.799 nan 8.150 nan 0.000 0.444 99 A N -2.784 119.962 122.820 -0.124 0.000 2.597 99 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 99 A C -0.159 177.359 177.584 -0.110 0.000 1.057 99 A CA -0.002 51.926 52.037 -0.181 0.000 0.674 99 A CB 0.003 18.860 19.000 -0.237 0.000 1.278 99 A HN 1.208 nan 8.150 nan 0.000 0.416 100 G N -0.179 108.571 108.800 -0.082 0.000 2.379 100 G HA2 0.600 4.560 3.960 -0.000 0.000 0.327 100 G HA3 0.600 4.560 3.960 -0.000 0.000 0.327 100 G C -1.040 173.734 174.900 -0.209 0.000 1.145 100 G CA -0.438 44.562 45.100 -0.166 0.000 0.905 100 G HN 1.133 nan 8.290 nan 0.000 0.466 101 V N 2.215 121.924 119.914 -0.341 0.000 2.448 101 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 101 V C -1.009 174.846 176.094 -0.398 0.000 1.025 101 V CA -0.677 61.522 62.300 -0.168 0.000 0.859 101 V CB 1.309 33.107 31.823 -0.041 0.000 0.988 101 V HN 0.589 nan 8.190 nan 0.000 0.431 102 F N 3.861 123.839 119.950 0.047 0.000 2.388 102 F HA 0.441 4.968 4.527 -0.000 0.000 0.358 102 F C 0.322 176.049 175.800 -0.121 0.000 1.122 102 F CA -0.441 57.548 58.000 -0.018 0.000 1.056 102 F CB 0.944 39.935 39.000 -0.015 0.000 1.155 102 F HN 0.526 nan 8.300 nan 0.000 0.461 103 H N 5.416 124.445 119.070 -0.068 0.000 2.673 103 H HA 0.247 4.803 4.556 -0.000 0.000 0.293 103 H C -0.045 175.173 175.328 -0.182 0.000 1.065 103 H CA -0.551 55.435 56.048 -0.103 0.000 1.236 103 H CB 0.222 29.974 29.762 -0.017 0.000 1.389 103 H HN 0.677 nan 8.280 nan 0.000 0.481 104 N N 2.531 121.124 118.700 -0.178 0.000 2.714 104 N HA -0.225 4.515 4.740 -0.000 0.000 0.252 104 N C -0.730 174.642 175.510 -0.230 0.000 1.014 104 N CA 1.211 54.197 53.050 -0.106 0.000 0.735 104 N CB -0.888 37.522 38.487 -0.129 0.000 0.924 104 N HN 0.590 nan 8.380 nan 0.000 0.540 105 S N -0.399 115.280 115.700 -0.035 0.000 2.568 105 S HA 0.600 5.070 4.470 -0.000 0.000 0.302 105 S C 0.016 174.951 174.600 0.559 0.000 1.082 105 S CA -0.827 57.487 58.200 0.189 0.000 1.009 105 S CB 1.082 64.432 63.200 0.250 0.000 1.069 105 S HN 0.164 nan 8.310 nan 0.000 0.500 106 L N 2.912 124.579 121.223 0.741 0.000 2.559 106 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 106 L C -0.099 177.036 176.870 0.442 0.000 1.232 106 L CA 0.614 55.835 54.840 0.635 0.000 0.885 106 L CB 0.137 42.518 42.059 0.536 0.000 1.131 106 L HN 0.654 nan 8.230 nan 0.000 0.498 107 L N 6.858 128.248 121.223 0.279 0.000 2.445 107 L HA 0.540 4.880 4.340 -0.000 0.000 0.252 107 L C -2.320 174.641 176.870 0.152 0.000 1.105 107 L CA -1.601 53.260 54.840 0.035 0.000 0.943 107 L CB 0.805 42.835 42.059 -0.047 0.000 1.277 107 L HN 0.399 nan 8.230 nan 0.000 0.465 108 P HA 0.168 nan 4.420 nan 0.000 0.270 108 P C -1.148 176.270 177.300 0.196 0.000 1.221 108 P CA 0.123 63.343 63.100 0.199 0.000 0.788 108 P CB 0.531 32.242 31.700 0.017 0.000 0.904 109 D N -1.739 118.714 120.400 0.088 0.000 2.758 109 D HA 0.298 4.938 4.640 -0.000 0.000 0.262 109 D C 0.511 176.792 176.300 -0.031 0.000 1.113 109 D CA -0.406 53.345 54.000 -0.416 0.000 1.114 109 D CB -0.355 40.123 40.800 -0.536 0.000 1.363 109 D HN 0.344 nan 8.370 nan 0.000 0.617 110 T N -3.339 111.112 114.554 -0.172 0.000 2.990 110 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 110 T C 1.682 176.357 174.700 -0.041 0.000 1.039 110 T CA 0.218 62.338 62.100 0.034 0.000 1.036 110 T CB -0.309 68.594 68.868 0.058 0.000 0.994 110 T HN 0.148 nan 8.240 nan 0.000 0.489 111 V N 1.106 120.946 119.914 -0.123 0.000 2.719 111 V HA 0.133 4.253 4.120 -0.000 0.000 0.252 111 V C 0.810 176.679 176.094 -0.374 0.000 1.065 111 V CA 1.116 63.267 62.300 -0.248 0.000 1.086 111 V CB -0.468 31.174 31.823 -0.303 0.000 0.700 111 V HN 0.592 nan 8.190 nan 0.000 0.467 112 H N -1.710 117.239 119.070 -0.202 0.000 2.713 112 H HA 0.507 5.063 4.556 -0.000 0.000 0.340 112 H C 0.384 175.631 175.328 -0.135 0.000 1.271 112 H CA -0.203 55.678 56.048 -0.279 0.000 1.306 112 H CB 0.764 30.122 29.762 -0.672 0.000 1.839 112 H HN 0.075 nan 8.280 nan 0.000 0.627 113 S N 0.587 116.315 115.700 0.047 0.000 2.566 113 S HA -0.027 4.443 4.470 -0.000 0.000 0.280 113 S C -1.472 173.146 174.600 0.031 0.000 1.343 113 S CA -0.906 57.300 58.200 0.011 0.000 1.036 113 S CB 0.182 63.409 63.200 0.045 0.000 0.866 113 S HN 0.461 nan 8.310 nan 0.000 0.526 114 P HA -0.097 nan 4.420 nan 0.000 0.218 114 P C 1.285 178.633 177.300 0.079 0.000 1.146 114 P CA 1.428 64.463 63.100 -0.109 0.000 0.813 114 P CB -0.066 31.371 31.700 -0.439 0.000 0.778 115 S N -3.003 112.743 115.700 0.076 0.000 2.562 115 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 115 S C 1.813 176.503 174.600 0.151 0.000 0.975 115 S CA -0.095 58.160 58.200 0.093 0.000 0.918 115 S CB -1.374 61.863 63.200 0.061 0.000 0.772 115 S HN 0.068 nan 8.310 nan 0.000 0.531 116 Y N 4.038 124.374 120.300 0.059 0.000 2.114 116 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 116 Y C 2.698 178.659 175.900 0.101 0.000 1.165 116 Y CA 2.075 60.207 58.100 0.053 0.000 1.148 116 Y CB -1.081 37.407 38.460 0.047 0.000 0.972 116 Y HN 0.509 nan 8.280 nan 0.000 0.504 117 T N -3.359 111.294 114.554 0.166 0.000 2.995 117 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 117 T C 1.928 176.703 174.700 0.125 0.000 1.091 117 T CA 1.059 63.286 62.100 0.212 0.000 1.128 117 T CB -0.956 68.159 68.868 0.411 0.000 0.891 117 T HN 0.147 nan 8.240 nan 0.000 0.492 118 V N 1.667 121.621 119.914 0.066 0.000 2.358 118 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 118 V C 2.719 178.749 176.094 -0.106 0.000 1.047 118 V CA 1.855 64.156 62.300 0.002 0.000 1.035 118 V CB -0.720 31.122 31.823 0.031 0.000 0.658 118 V HN 0.495 nan 8.190 nan 0.000 0.452 119 E N -0.019 120.109 120.200 -0.121 0.000 2.058 119 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 119 E C 2.341 178.764 176.600 -0.295 0.000 0.997 119 E CA 1.176 57.469 56.400 -0.179 0.000 0.801 119 E CB -0.122 29.488 29.700 -0.150 0.000 0.746 119 E HN 0.414 nan 8.360 nan 0.000 0.450 120 K N 0.409 120.557 120.400 -0.421 0.000 2.097 120 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 120 K C 2.238 178.494 176.600 -0.573 0.000 1.050 120 K CA 0.570 56.531 56.287 -0.544 0.000 0.938 120 K CB -0.402 31.598 32.500 -0.834 0.000 0.718 120 K HN 0.127 nan 8.250 nan 0.000 0.442 121 L N 1.376 122.130 121.223 -0.781 0.000 2.017 121 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 121 L C 2.064 178.645 176.870 -0.483 0.000 1.073 121 L CA 1.494 55.618 54.840 -1.194 0.000 0.745 121 L CB -0.480 41.013 42.059 -0.943 0.000 0.894 121 L HN 0.052 nan 8.230 nan 0.000 0.432 122 L N -0.717 120.362 121.223 -0.240 0.000 2.201 122 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 122 L C 2.516 179.329 176.870 -0.096 0.000 1.105 122 L CA 1.234 56.043 54.840 -0.053 0.000 0.775 122 L CB -0.531 41.479 42.059 -0.082 0.000 0.913 122 L HN 0.459 nan 8.230 nan 0.000 0.440 123 E N -0.323 119.766 120.200 -0.187 0.000 2.072 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 123 E C 2.349 178.864 176.600 -0.141 0.000 0.985 123 E CA 1.318 57.616 56.400 -0.169 0.000 0.801 123 E CB 0.117 29.681 29.700 -0.226 0.000 0.750 123 E HN 0.265 nan 8.360 nan 0.000 0.452 124 S N -0.915 114.678 115.700 -0.178 0.000 2.387 124 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 124 S C 0.409 175.014 174.600 0.009 0.000 1.026 124 S CA 0.416 58.558 58.200 -0.096 0.000 0.972 124 S CB 0.033 63.150 63.200 -0.139 0.000 0.814 124 S HN 0.288 nan 8.310 nan 0.000 0.477 125 F N 2.820 122.666 119.950 -0.173 0.000 2.686 125 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 125 F C -2.290 173.547 175.800 0.061 0.000 1.196 125 F CA -2.150 55.777 58.000 -0.121 0.000 1.198 125 F CB 1.870 40.712 39.000 -0.263 0.000 1.454 125 F HN 0.009 nan 8.300 nan 0.000 0.539 126 P HA -0.029 nan 4.420 nan 0.000 0.227 126 P C -0.167 177.166 177.300 0.055 0.000 1.161 126 P CA 0.752 63.846 63.100 -0.010 0.000 0.788 126 P CB 0.391 32.044 31.700 -0.077 0.000 0.822 127 D N -0.570 119.699 120.400 -0.218 0.000 2.392 127 D HA 0.128 4.768 4.640 -0.000 0.000 0.228 127 D C -0.550 175.698 176.300 -0.087 0.000 1.074 127 D CA -0.663 53.286 54.000 -0.085 0.000 0.838 127 D CB 0.164 40.856 40.800 -0.179 0.000 1.067 127 D HN -0.152 nan 8.370 nan 0.000 0.511 128 W N 4.767 126.055 121.300 -0.021 0.000 3.391 128 W HA 0.297 4.957 4.660 -0.000 0.000 0.372 128 W C 1.361 177.955 176.519 0.125 0.000 1.171 128 W CA -0.482 56.968 57.345 0.176 0.000 1.862 128 W CB -0.436 29.195 29.460 0.284 0.000 1.048 128 W HN 0.507 nan 8.180 nan 0.000 0.726 129 R N 0.348 120.964 120.500 0.193 0.000 3.951 129 R HA -0.305 4.035 4.340 -0.000 0.000 0.335 129 R C 0.944 177.312 176.300 0.113 0.000 0.258 129 R CA 2.222 58.393 56.100 0.119 0.000 1.115 129 R CB -1.765 28.605 30.300 0.116 0.000 0.967 129 R HN 0.221 nan 8.270 nan 0.000 0.574 130 D N 1.726 122.188 120.400 0.102 0.000 2.325 130 D HA 0.058 4.698 4.640 -0.000 0.000 0.225 130 D C -0.086 176.222 176.300 0.013 0.000 1.096 130 D CA 0.234 54.264 54.000 0.051 0.000 0.844 130 D CB -0.134 40.693 40.800 0.043 0.000 0.925 130 D HN 0.230 nan 8.370 nan 0.000 0.513 131 T N 1.295 115.876 114.554 0.045 0.000 2.946 131 T HA 0.080 4.430 4.350 -0.000 0.000 0.311 131 T C 0.299 174.798 174.700 -0.335 0.000 1.063 131 T CA 0.208 62.254 62.100 -0.089 0.000 1.139 131 T CB 1.000 69.877 68.868 0.016 0.000 0.994 131 T HN 0.137 nan 8.240 nan 0.000 0.547 132 E N 1.047 121.013 120.200 -0.390 0.000 2.212 132 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 132 E C -1.166 174.920 176.600 -0.857 0.000 0.956 132 E CA -0.686 55.413 56.400 -0.501 0.000 0.825 132 E CB 1.222 30.747 29.700 -0.291 0.000 1.167 132 E HN 0.533 nan 8.360 nan 0.000 0.400 133 Y N 0.605 120.524 120.300 -0.635 0.000 2.485 133 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 133 Y C -0.618 174.684 175.900 -0.998 0.000 0.998 133 Y CA -0.708 57.059 58.100 -0.556 0.000 1.059 133 Y CB 1.165 39.439 38.460 -0.310 0.000 1.234 133 Y HN 0.403 nan 8.280 nan 0.000 0.461 134 F N -0.824 119.205 119.950 0.132 0.000 2.664 134 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 134 F C -0.296 175.546 175.800 0.070 0.000 1.108 134 F CA -1.052 56.999 58.000 0.086 0.000 0.957 134 F CB 2.206 41.254 39.000 0.079 0.000 1.365 134 F HN 0.370 nan 8.300 nan 0.000 0.475 135 T N -0.834 113.872 114.554 0.253 0.000 2.896 135 T HA 0.848 5.198 4.350 -0.000 0.000 0.297 135 T C -1.264 173.569 174.700 0.221 0.000 1.108 135 T CA -0.775 61.394 62.100 0.114 0.000 1.004 135 T CB 2.207 71.079 68.868 0.007 0.000 1.159 135 T HN 0.755 nan 8.240 nan 0.000 0.499 136 F N -1.561 118.420 119.950 0.051 0.000 2.662 136 F HA 0.799 5.326 4.527 -0.000 0.000 0.312 136 F C -0.966 174.861 175.800 0.044 0.000 1.113 136 F CA -1.143 56.886 58.000 0.047 0.000 0.951 136 F CB 1.054 40.081 39.000 0.047 0.000 1.344 136 F HN 0.582 nan 8.300 nan 0.000 0.462 137 T N 2.902 117.595 114.554 0.231 0.000 2.767 137 T HA 0.315 4.664 4.350 -0.000 0.000 0.288 137 T C -0.039 174.824 174.700 0.272 0.000 0.963 137 T CA -0.656 61.514 62.100 0.116 0.000 1.019 137 T CB 0.517 69.447 68.868 0.104 0.000 0.923 137 T HN 0.804 nan 8.240 nan 0.000 0.468 138 N N 3.205 122.005 118.700 0.168 0.000 2.322 138 N HA 0.121 4.861 4.740 -0.000 0.000 0.270 138 N C 1.414 177.041 175.510 0.195 0.000 1.286 138 N CA -0.936 52.294 53.050 0.300 0.000 0.948 138 N CB 0.202 38.837 38.487 0.246 0.000 1.164 138 N HN 0.671 nan 8.380 nan 0.000 0.551 139 I N -4.267 116.406 120.570 0.173 0.000 2.756 139 I HA -0.069 4.100 4.170 -0.000 0.000 0.262 139 I C 0.785 176.953 176.117 0.086 0.000 1.225 139 I CA 1.286 62.655 61.300 0.115 0.000 1.472 139 I CB -0.849 37.209 38.000 0.096 0.000 1.094 139 I HN 0.602 nan 8.210 nan 0.000 0.454 140 T N -2.339 112.265 114.554 0.082 0.000 3.145 140 T HA 0.547 4.897 4.350 -0.000 0.000 0.255 140 T C 1.344 176.074 174.700 0.051 0.000 1.039 140 T CA 0.180 62.316 62.100 0.059 0.000 0.928 140 T CB 0.492 69.391 68.868 0.051 0.000 1.029 140 T HN 0.657 nan 8.240 nan 0.000 0.554 141 G N 1.237 110.072 108.800 0.058 0.000 2.176 141 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 141 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 141 G C -0.274 174.641 174.900 0.025 0.000 0.986 141 G CA -0.297 44.828 45.100 0.042 0.000 0.643 141 G HN 0.625 nan 8.290 nan 0.000 0.522 142 E N 0.873 121.087 120.200 0.023 0.000 2.343 142 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 142 E C -0.058 176.508 176.600 -0.056 0.000 1.047 142 E CA 0.010 56.406 56.400 -0.006 0.000 0.874 142 E CB 0.767 30.473 29.700 0.010 0.000 1.033 142 E HN 0.088 nan 8.360 nan 0.000 0.409 143 T N 3.478 117.981 114.554 -0.084 0.000 2.729 143 T HA 0.233 4.583 4.350 -0.000 0.000 0.296 143 T C -0.035 174.524 174.700 -0.234 0.000 0.928 143 T CA -0.457 61.557 62.100 -0.144 0.000 1.045 143 T CB 0.099 68.909 68.868 -0.096 0.000 0.902 143 T HN 0.196 nan 8.240 nan 0.000 0.500 144 I N 3.738 124.031 120.570 -0.461 0.000 2.359 144 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 144 I C 0.809 176.628 176.117 -0.496 0.000 0.987 144 I CA -0.565 60.370 61.300 -0.609 0.000 1.225 144 I CB 1.261 38.560 38.000 -1.169 0.000 1.366 144 I HN 0.499 nan 8.210 nan 0.000 0.466 145 T N 5.390 119.754 114.554 -0.316 0.000 2.767 145 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 145 T C 0.544 175.187 174.700 -0.096 0.000 0.963 145 T CA -0.447 61.560 62.100 -0.155 0.000 1.019 145 T CB 0.886 69.665 68.868 -0.149 0.000 0.923 145 T HN 0.746 nan 8.240 nan 0.000 0.468 146 T N 1.064 115.673 114.554 0.093 0.000 2.952 146 T HA 0.826 5.176 4.350 -0.000 0.000 0.286 146 T C -0.259 174.600 174.700 0.266 0.000 1.024 146 T CA -1.157 61.039 62.100 0.161 0.000 1.029 146 T CB 1.278 70.302 68.868 0.261 0.000 1.094 146 T HN 0.682 nan 8.240 nan 0.000 0.515 147 M N 0.006 119.722 119.600 0.193 0.000 2.550 147 M HA 0.647 5.127 4.480 -0.000 0.000 0.292 147 M C -1.213 175.181 176.300 0.158 0.000 1.221 147 M CA -1.050 54.291 55.300 0.068 0.000 0.873 147 M CB 2.660 35.214 32.600 -0.078 0.000 1.727 147 M HN 0.673 nan 8.290 nan 0.000 0.459 148 K N 3.267 123.754 120.400 0.146 0.000 2.483 148 K HA 0.537 4.857 4.320 -0.000 0.000 0.256 148 K C -1.520 175.125 176.600 0.075 0.000 0.961 148 K CA -0.542 55.833 56.287 0.147 0.000 0.873 148 K CB 1.242 33.864 32.500 0.204 0.000 1.107 148 K HN 0.927 nan 8.250 nan 0.000 0.432 149 L N 3.208 124.521 121.223 0.149 0.000 2.540 149 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 149 L C 1.129 178.099 176.870 0.168 0.000 1.212 149 L CA -0.062 54.906 54.840 0.212 0.000 0.893 149 L CB 0.326 42.574 42.059 0.315 0.000 1.138 149 L HN 0.765 nan 8.230 nan 0.000 0.491 150 G N 1.650 110.542 108.800 0.153 0.000 2.467 150 G HA2 0.200 4.160 3.960 -0.000 0.000 0.257 150 G HA3 0.200 4.160 3.960 -0.000 0.000 0.257 150 G C 0.487 175.579 174.900 0.319 0.000 1.227 150 G CA -0.501 44.656 45.100 0.095 0.000 0.835 150 G HN 0.491 nan 8.290 nan 0.000 0.556 151 F N 1.272 121.291 119.950 0.115 0.000 2.293 151 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 151 F C 2.643 178.567 175.800 0.206 0.000 1.086 151 F CA 0.098 58.200 58.000 0.170 0.000 1.375 151 F CB -0.724 38.353 39.000 0.128 0.000 1.045 151 F HN 0.212 nan 8.300 nan 0.000 0.516 152 V N -0.161 119.943 119.914 0.316 0.000 2.358 152 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 152 V C 2.442 178.643 176.094 0.179 0.000 1.047 152 V CA 1.198 63.613 62.300 0.193 0.000 1.035 152 V CB -0.765 31.139 31.823 0.135 0.000 0.658 152 V HN 0.241 nan 8.190 nan 0.000 0.452 153 L N -0.583 120.766 121.223 0.211 0.000 2.012 153 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 153 L C 2.236 179.252 176.870 0.244 0.000 1.073 153 L CA 1.921 56.886 54.840 0.208 0.000 0.748 153 L CB -0.505 41.693 42.059 0.232 0.000 0.891 153 L HN 0.156 nan 8.230 nan 0.000 0.431 154 L N -0.466 120.964 121.223 0.345 0.000 2.012 154 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 154 L C 2.765 179.865 176.870 0.382 0.000 1.073 154 L CA 1.663 56.777 54.840 0.457 0.000 0.748 154 L CB -1.127 41.201 42.059 0.448 0.000 0.891 154 L HN 0.320 nan 8.230 nan 0.000 0.431 155 R N 0.050 120.628 120.500 0.129 0.000 2.075 155 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 155 R C 2.136 178.385 176.300 -0.084 0.000 1.126 155 R CA 1.628 57.536 56.100 -0.321 0.000 0.963 155 R CB -0.247 29.711 30.300 -0.569 0.000 0.858 155 R HN 0.509 nan 8.270 nan 0.000 0.435 156 E N -1.366 118.842 120.200 0.013 0.000 2.216 156 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 156 E C 1.239 177.867 176.600 0.047 0.000 0.973 156 E CA 0.791 57.205 56.400 0.024 0.000 0.851 156 E CB 0.164 29.886 29.700 0.036 0.000 0.804 156 E HN 0.389 nan 8.360 nan 0.000 0.477 157 N N -0.369 118.371 118.700 0.066 0.000 2.454 157 N HA 0.049 4.789 4.740 -0.000 0.000 0.177 157 N C 1.271 176.756 175.510 -0.042 0.000 1.049 157 N CA 0.284 53.329 53.050 -0.008 0.000 0.887 157 N CB 0.410 38.866 38.487 -0.052 0.000 1.095 157 N HN -0.061 nan 8.380 nan 0.000 0.446 158 L N -1.123 120.154 121.223 0.089 0.000 2.269 158 L HA 0.269 4.609 4.340 -0.000 0.000 0.200 158 L C 0.163 177.021 176.870 -0.020 0.000 1.069 158 L CA 1.010 55.907 54.840 0.096 0.000 0.804 158 L CB -0.004 42.238 42.059 0.306 0.000 0.987 158 L HN 0.052 nan 8.230 nan 0.000 0.468 159 F N -0.584 119.446 119.950 0.133 0.000 2.837 159 F HA 0.163 4.690 4.527 -0.000 0.000 0.298 159 F C 1.809 177.626 175.800 0.027 0.000 1.161 159 F CA -0.176 57.892 58.000 0.113 0.000 1.353 159 F CB -0.934 38.182 39.000 0.192 0.000 0.951 159 F HN -0.081 nan 8.300 nan 0.000 0.508 160 T N -0.573 114.047 114.554 0.110 0.000 2.620 160 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 160 T C 1.817 176.539 174.700 0.038 0.000 1.044 160 T CA 1.561 63.690 62.100 0.048 0.000 1.161 160 T CB -0.023 68.863 68.868 0.030 0.000 0.862 160 T HN 0.104 nan 8.240 nan 0.000 0.438 161 K N 0.153 120.579 120.400 0.044 0.000 2.399 161 K HA 0.286 4.606 4.320 -0.000 0.000 0.204 161 K C 0.233 176.871 176.600 0.063 0.000 1.023 161 K CA -0.130 56.179 56.287 0.036 0.000 1.127 161 K CB -0.133 32.377 32.500 0.017 0.000 0.856 161 K HN 0.354 nan 8.250 nan 0.000 0.514 162 C N 1.629 121.001 119.300 0.120 0.000 2.604 162 C HA 0.170 4.630 4.460 -0.000 0.000 0.396 162 C C 1.457 176.534 174.990 0.145 0.000 1.282 162 C CA -0.311 58.810 59.018 0.173 0.000 2.292 162 C CB 0.502 28.458 27.740 0.359 0.000 2.633 162 C HN 0.336 nan 8.230 nan 0.000 0.620 163 T N 2.218 116.854 114.554 0.135 0.000 2.908 163 T HA -0.042 4.308 4.350 -0.000 0.000 0.325 163 T C 0.981 175.760 174.700 0.132 0.000 1.092 163 T CA 0.366 62.531 62.100 0.109 0.000 1.125 163 T CB 0.220 69.149 68.868 0.101 0.000 1.016 163 T HN 0.688 nan 8.240 nan 0.000 0.550 164 D N 2.391 122.852 120.400 0.101 0.000 2.178 164 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 164 D C 2.196 178.543 176.300 0.078 0.000 0.980 164 D CA 1.274 55.346 54.000 0.120 0.000 0.842 164 D CB -0.524 40.324 40.800 0.080 0.000 0.948 164 D HN 0.730 nan 8.370 nan 0.000 0.472 165 G N 0.672 109.502 108.800 0.050 0.000 2.432 165 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 165 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 165 G C 1.574 176.481 174.900 0.010 0.000 1.135 165 G CA 0.449 45.556 45.100 0.012 0.000 0.767 165 G HN 0.142 nan 8.290 nan 0.000 0.550 166 E N -0.251 120.005 120.200 0.094 0.000 2.076 166 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 166 E C 2.024 178.635 176.600 0.020 0.000 0.979 166 E CA 0.409 56.900 56.400 0.152 0.000 0.807 166 E CB -0.437 29.442 29.700 0.298 0.000 0.761 166 E HN 0.524 nan 8.360 nan 0.000 0.454 167 Y N 2.231 122.461 120.300 -0.118 0.000 2.181 167 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 167 Y C 2.266 177.925 175.900 -0.401 0.000 1.146 167 Y CA 1.950 59.844 58.100 -0.343 0.000 1.164 167 Y CB -0.116 38.243 38.460 -0.170 0.000 0.982 167 Y HN -0.035 nan 8.280 nan 0.000 0.515 168 E N 0.533 120.452 120.200 -0.468 0.000 2.077 168 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 168 E C 2.348 178.630 176.600 -0.531 0.000 0.989 168 E CA 1.386 57.452 56.400 -0.557 0.000 0.800 168 E CB -0.716 28.804 29.700 -0.300 0.000 0.746 168 E HN 0.598 nan 8.360 nan 0.000 0.452 169 L N -0.222 120.755 121.223 -0.410 0.000 2.012 169 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 169 L C 2.251 178.708 176.870 -0.687 0.000 1.073 169 L CA 1.752 56.318 54.840 -0.456 0.000 0.748 169 L CB -0.652 41.216 42.059 -0.319 0.000 0.891 169 L HN 0.309 nan 8.230 nan 0.000 0.431 170 A N -0.029 122.369 122.820 -0.704 0.000 1.908 170 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 170 A C 2.210 179.359 177.584 -0.725 0.000 1.181 170 A CA 2.038 53.601 52.037 -0.790 0.000 0.627 170 A CB -0.431 17.978 19.000 -0.985 0.000 0.818 170 A HN 0.467 nan 8.150 nan 0.000 0.445 171 K N -1.063 118.830 120.400 -0.845 0.000 2.148 171 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 171 K C 1.899 178.181 176.600 -0.530 0.000 1.050 171 K CA 1.530 57.302 56.287 -0.859 0.000 0.942 171 K CB -0.244 31.471 32.500 -1.309 0.000 0.724 171 K HN 0.517 nan 8.250 nan 0.000 0.446 172 M N 0.425 119.714 119.600 -0.518 0.000 2.394 172 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 172 M C 1.545 177.615 176.300 -0.383 0.000 1.073 172 M CA 0.994 56.064 55.300 -0.383 0.000 1.111 172 M CB 0.422 32.805 32.600 -0.363 0.000 1.401 172 M HN 0.010 nan 8.290 nan 0.000 0.448 173 V N -4.559 115.027 119.914 -0.546 0.000 3.398 173 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 173 V C 0.362 176.249 176.094 -0.345 0.000 1.496 173 V CA -0.603 61.379 62.300 -0.529 0.000 1.044 173 V CB -0.391 30.881 31.823 -0.918 0.000 0.880 173 V HN 0.201 nan 8.190 nan 0.000 0.443 174 M N 2.508 121.958 119.600 -0.250 0.000 2.245 174 M HA 0.423 4.903 4.480 -0.000 0.000 0.344 174 M C 0.202 176.526 176.300 0.040 0.000 1.170 174 M CA 0.684 55.972 55.300 -0.019 0.000 1.135 174 M CB 0.149 32.753 32.600 0.006 0.000 1.574 174 M HN 0.276 nan 8.290 nan 0.000 0.452 175 R N 2.879 123.443 120.500 0.107 0.000 2.919 175 R HA 0.520 4.860 4.340 -0.000 0.000 0.260 175 R C -0.538 175.831 176.300 0.115 0.000 1.067 175 R CA -1.012 55.145 56.100 0.095 0.000 1.003 175 R CB 1.078 31.452 30.300 0.122 0.000 1.192 175 R HN 0.665 nan 8.270 nan 0.000 0.488 176 K N 0.012 120.461 120.400 0.082 0.000 2.230 176 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 176 K C 0.420 177.100 176.600 0.132 0.000 1.008 176 K CA 0.088 56.431 56.287 0.093 0.000 0.910 176 K CB 0.675 33.192 32.500 0.030 0.000 0.994 176 K HN 0.762 nan 8.250 nan 0.000 0.495 177 G N -0.635 108.241 108.800 0.127 0.000 2.682 177 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 177 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 177 G C -1.641 173.255 174.900 -0.006 0.000 1.425 177 G CA -0.414 44.741 45.100 0.091 0.000 0.807 177 G HN 0.425 nan 8.290 nan 0.000 0.482 178 S N -1.262 114.345 115.700 -0.156 0.000 2.541 178 S HA 0.442 4.912 4.470 -0.000 0.000 0.271 178 S C 0.579 175.073 174.600 -0.177 0.000 1.133 178 S CA -0.678 57.329 58.200 -0.322 0.000 0.876 178 S CB 1.499 64.182 63.200 -0.862 0.000 1.105 178 S HN 0.522 nan 8.310 nan 0.000 0.470 179 L N 2.990 124.188 121.223 -0.042 0.000 2.395 179 L HA 0.306 4.645 4.340 -0.000 0.000 0.218 179 L C 0.241 177.344 176.870 0.387 0.000 1.130 179 L CA 0.346 55.327 54.840 0.236 0.000 0.826 179 L CB -0.527 41.591 42.059 0.099 0.000 0.941 179 L HN 0.870 nan 8.230 nan 0.000 0.451 180 F N 0.168 120.207 119.950 0.148 0.000 3.079 180 F HA -0.366 4.161 4.527 -0.000 0.000 0.274 180 F C 1.840 177.700 175.800 0.099 0.000 0.940 180 F CA 0.934 59.011 58.000 0.127 0.000 0.932 180 F CB -1.905 37.234 39.000 0.231 0.000 0.891 180 F HN 0.251 nan 8.300 nan 0.000 0.722 181 Q N 1.249 121.125 119.800 0.126 0.000 2.061 181 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 181 Q C 2.077 178.112 176.000 0.058 0.000 0.984 181 Q CA 2.301 58.148 55.803 0.073 0.000 0.846 181 Q CB -0.139 28.595 28.738 -0.007 0.000 0.902 181 Q HN 0.855 nan 8.270 nan 0.000 0.421 182 N N -1.419 117.301 118.700 0.034 0.000 2.309 182 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 182 N C 1.510 177.053 175.510 0.055 0.000 1.018 182 N CA 1.089 54.153 53.050 0.023 0.000 0.876 182 N CB -0.038 38.444 38.487 -0.009 0.000 0.972 182 N HN 0.013 nan 8.380 nan 0.000 0.434 183 V N 1.007 120.989 119.914 0.113 0.000 2.535 183 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 183 V C 2.338 178.485 176.094 0.088 0.000 1.045 183 V CA 0.875 63.243 62.300 0.114 0.000 1.058 183 V CB -0.510 31.426 31.823 0.188 0.000 0.689 183 V HN 0.303 nan 8.190 nan 0.000 0.461 184 L N 0.539 121.828 121.223 0.110 0.000 2.079 184 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 184 L C 2.715 179.589 176.870 0.006 0.000 1.081 184 L CA 1.614 56.483 54.840 0.049 0.000 0.752 184 L CB -0.755 41.337 42.059 0.055 0.000 0.896 184 L HN 0.375 nan 8.230 nan 0.000 0.433 185 A N -0.969 121.865 122.820 0.023 0.000 2.019 185 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 185 A C 2.099 179.680 177.584 -0.005 0.000 1.164 185 A CA 1.245 53.289 52.037 0.012 0.000 0.644 185 A CB -0.207 18.803 19.000 0.016 0.000 0.805 185 A HN 0.395 nan 8.150 nan 0.000 0.449 186 Q N -0.785 119.013 119.800 -0.002 0.000 2.360 186 Q HA 0.107 4.447 4.340 -0.000 0.000 0.202 186 Q C 0.700 176.683 176.000 -0.029 0.000 0.915 186 Q CA 0.083 55.880 55.803 -0.011 0.000 0.943 186 Q CB 0.016 28.755 28.738 0.003 0.000 1.064 186 Q HN 0.642 nan 8.270 nan 0.000 0.511 187 R N 2.764 123.234 120.500 -0.050 0.000 2.438 187 R HA 0.157 4.497 4.340 -0.000 0.000 0.287 187 R C -2.151 174.068 176.300 -0.136 0.000 1.077 187 R CA -1.553 54.495 56.100 -0.088 0.000 1.034 187 R CB 0.467 30.697 30.300 -0.117 0.000 0.993 187 R HN -0.082 nan 8.270 nan 0.000 0.459 188 P HA -0.086 nan 4.420 nan 0.000 0.264 188 P C -0.955 176.198 177.300 -0.245 0.000 1.179 188 P CA 0.523 63.543 63.100 -0.133 0.000 0.763 188 P CB 0.485 32.135 31.700 -0.084 0.000 0.806 189 K N 2.016 122.293 120.400 -0.206 0.000 2.380 189 K HA 0.138 4.457 4.320 -0.000 0.000 0.267 189 K C 0.361 176.820 176.600 -0.235 0.000 0.990 189 K CA -0.098 56.032 56.287 -0.262 0.000 0.946 189 K CB -0.024 32.404 32.500 -0.119 0.000 0.937 189 K HN 0.279 nan 8.250 nan 0.000 0.491 190 F N 1.118 121.084 119.950 0.025 0.000 2.563 190 F HA -0.031 4.496 4.527 -0.000 0.000 0.363 190 F C 1.539 177.399 175.800 0.100 0.000 1.123 190 F CA -0.227 57.812 58.000 0.066 0.000 1.307 190 F CB 0.039 39.082 39.000 0.073 0.000 1.115 190 F HN 0.476 nan 8.300 nan 0.000 0.592 191 T N -0.548 114.182 114.554 0.293 0.000 2.882 191 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 191 T C 0.976 175.785 174.700 0.181 0.000 1.014 191 T CA -0.823 61.383 62.100 0.176 0.000 1.049 191 T CB 1.260 70.202 68.868 0.123 0.000 1.001 191 T HN 0.531 nan 8.240 nan 0.000 0.525 192 E N 1.266 121.532 120.200 0.110 0.000 2.072 192 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 192 E C 2.099 178.740 176.600 0.068 0.000 0.985 192 E CA 1.495 57.944 56.400 0.083 0.000 0.801 192 E CB -0.205 29.525 29.700 0.050 0.000 0.750 192 E HN 0.944 nan 8.360 nan 0.000 0.452 193 K N 0.066 120.503 120.400 0.063 0.000 2.217 193 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 193 K C 1.899 178.535 176.600 0.060 0.000 1.051 193 K CA 1.417 57.733 56.287 0.047 0.000 0.952 193 K CB -0.112 32.410 32.500 0.036 0.000 0.736 193 K HN 0.038 nan 8.250 nan 0.000 0.453 194 G N 0.640 109.498 108.800 0.097 0.000 2.618 194 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.222 194 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.222 194 G C 1.064 176.059 174.900 0.158 0.000 1.520 194 G CA 0.222 45.392 45.100 0.117 0.000 0.930 194 G HN 0.288 nan 8.290 nan 0.000 0.547 195 Y N 2.093 122.443 120.300 0.083 0.000 2.181 195 Y HA -0.009 4.541 4.550 -0.000 0.000 0.288 195 Y C 2.688 178.658 175.900 0.117 0.000 1.146 195 Y CA 1.710 59.856 58.100 0.076 0.000 1.164 195 Y CB -0.656 37.822 38.460 0.030 0.000 0.982 195 Y HN 0.158 nan 8.280 nan 0.000 0.515 196 G N -0.940 107.875 108.800 0.026 0.000 2.462 196 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 196 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 196 G C 1.767 176.623 174.900 -0.074 0.000 1.121 196 G CA 1.349 46.426 45.100 -0.038 0.000 0.758 196 G HN 0.551 nan 8.290 nan 0.000 0.559 197 S N -0.550 115.124 115.700 -0.042 0.000 2.501 197 S HA 0.236 4.705 4.470 -0.000 0.000 0.220 197 S C 1.028 175.580 174.600 -0.079 0.000 0.997 197 S CA -0.532 57.639 58.200 -0.048 0.000 0.919 197 S CB -0.043 63.150 63.200 -0.012 0.000 0.778 197 S HN 0.118 nan 8.310 nan 0.000 0.523 198 I N 2.988 123.504 120.570 -0.089 0.000 2.815 198 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 198 I C 0.466 176.490 176.117 -0.156 0.000 1.209 198 I CA 0.255 61.499 61.300 -0.093 0.000 1.431 198 I CB 0.494 38.483 38.000 -0.019 0.000 1.351 198 I HN 0.070 nan 8.210 nan 0.000 0.585 199 K N 6.679 126.940 120.400 -0.232 0.000 2.326 199 K HA 0.247 4.567 4.320 -0.000 0.000 0.275 199 K C -0.647 175.825 176.600 -0.213 0.000 1.018 199 K CA -0.024 56.045 56.287 -0.363 0.000 0.962 199 K CB 0.460 32.418 32.500 -0.904 0.000 0.953 199 K HN 0.426 nan 8.250 nan 0.000 0.475 200 K N 1.529 121.872 120.400 -0.096 0.000 2.545 200 K HA 0.344 4.664 4.320 -0.000 0.000 0.252 200 K C -1.026 175.696 176.600 0.203 0.000 0.948 200 K CA -0.679 55.698 56.287 0.150 0.000 0.827 200 K CB 1.987 34.532 32.500 0.076 0.000 1.128 200 K HN 0.142 nan 8.250 nan 0.000 0.429 201 V N 3.406 123.524 119.914 0.339 0.000 2.417 201 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 201 V C -1.144 175.251 176.094 0.502 0.000 1.024 201 V CA -0.845 61.687 62.300 0.387 0.000 0.861 201 V CB 1.056 33.092 31.823 0.355 0.000 0.985 201 V HN 0.638 nan 8.190 nan 0.000 0.436 202 Y N 5.757 126.249 120.300 0.319 0.000 2.356 202 Y HA 0.642 5.191 4.550 -0.000 0.000 0.334 202 Y C -0.194 175.913 175.900 0.344 0.000 0.958 202 Y CA -0.606 57.675 58.100 0.302 0.000 1.196 202 Y CB 1.065 39.601 38.460 0.126 0.000 1.137 202 Y HN 0.539 nan 8.280 nan 0.000 0.485 203 I N 7.406 128.064 120.570 0.146 0.000 2.359 203 I HA 0.334 4.503 4.170 -0.000 0.000 0.294 203 I C -0.847 175.339 176.117 0.115 0.000 0.987 203 I CA -0.527 60.872 61.300 0.165 0.000 1.225 203 I CB 0.772 38.772 38.000 -0.000 0.000 1.366 203 I HN 0.647 nan 8.210 nan 0.000 0.466 204 W N 4.351 125.632 121.300 -0.031 0.000 3.005 204 W HA 0.626 5.286 4.660 -0.000 0.000 0.343 204 W C -1.892 174.630 176.519 0.005 0.000 1.243 204 W CA -1.100 56.228 57.345 -0.029 0.000 1.186 204 W CB 1.148 30.712 29.460 0.173 0.000 1.453 204 W HN 0.440 nan 8.180 nan 0.000 0.575 205 T N 0.795 115.257 114.554 -0.152 0.000 2.912 205 T HA 0.245 4.595 4.350 -0.000 0.000 0.299 205 T C 0.220 174.730 174.700 -0.318 0.000 1.052 205 T CA -0.018 61.834 62.100 -0.413 0.000 0.996 205 T CB 1.235 69.983 68.868 -0.201 0.000 1.070 205 T HN 0.445 nan 8.240 nan 0.000 0.465 206 D N 2.574 122.647 120.400 -0.545 0.000 2.349 206 D HA -0.005 4.635 4.640 -0.000 0.000 0.224 206 D C 1.116 177.417 176.300 0.001 0.000 1.029 206 D CA 0.416 54.310 54.000 -0.176 0.000 0.879 206 D CB 0.252 40.917 40.800 -0.225 0.000 0.906 206 D HN 0.356 nan 8.370 nan 0.000 0.528 207 Q N 0.408 120.185 119.800 -0.037 0.000 2.320 207 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 207 Q C -0.104 175.922 176.000 0.042 0.000 0.910 207 Q CA 0.077 55.883 55.803 0.005 0.000 0.946 207 Q CB -0.096 28.628 28.738 -0.024 0.000 1.062 207 Q HN 0.399 nan 8.270 nan 0.000 0.503 208 D N 1.201 121.656 120.400 0.093 0.000 2.401 208 D HA -0.029 4.611 4.640 -0.000 0.000 0.254 208 D C 0.362 176.712 176.300 0.082 0.000 1.192 208 D CA 0.163 54.237 54.000 0.124 0.000 0.885 208 D CB 0.792 41.739 40.800 0.245 0.000 1.147 208 D HN -0.212 nan 8.370 nan 0.000 0.478 209 K N 4.082 124.486 120.400 0.007 0.000 2.446 209 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 209 K C 0.846 177.319 176.600 -0.211 0.000 1.027 209 K CA -0.136 56.133 56.287 -0.029 0.000 1.166 209 K CB 0.729 33.229 32.500 -0.000 0.000 0.869 209 K HN 0.562 nan 8.250 nan 0.000 0.504 210 I N -1.855 118.497 120.570 -0.363 0.000 4.193 210 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 210 I C -0.732 175.102 176.117 -0.472 0.000 1.175 210 I CA -0.053 60.711 61.300 -0.893 0.000 1.320 210 I CB 0.775 38.158 38.000 -1.027 0.000 1.523 210 I HN -0.219 nan 8.210 nan 0.000 0.450 211 F N 4.261 124.025 119.950 -0.311 0.000 2.451 211 F HA 0.387 4.914 4.527 -0.000 0.000 0.356 211 F C 0.195 176.119 175.800 0.206 0.000 1.178 211 F CA -0.659 57.391 58.000 0.085 0.000 1.210 211 F CB -0.175 38.990 39.000 0.275 0.000 1.504 211 F HN -0.074 nan 8.300 nan 0.000 0.598 212 L N 4.593 125.967 121.223 0.252 0.000 2.467 212 L HA 0.068 4.408 4.340 -0.000 0.000 0.270 212 L C -1.022 176.048 176.870 0.332 0.000 1.205 212 L CA -1.468 53.525 54.840 0.255 0.000 0.828 212 L CB 0.314 42.487 42.059 0.190 0.000 1.101 212 L HN 0.239 nan 8.230 nan 0.000 0.479 213 P HA -0.163 nan 4.420 nan 0.000 0.216 213 P C 0.704 178.132 177.300 0.214 0.000 1.153 213 P CA 1.204 64.548 63.100 0.408 0.000 0.858 213 P CB 0.182 32.116 31.700 0.389 0.000 0.789 214 D N -1.991 118.527 120.400 0.196 0.000 2.224 214 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 214 D C 1.641 178.056 176.300 0.192 0.000 0.965 214 D CA 0.734 54.827 54.000 0.155 0.000 0.852 214 D CB -0.574 40.310 40.800 0.139 0.000 0.947 214 D HN 0.138 nan 8.370 nan 0.000 0.494 215 F N 1.921 121.922 119.950 0.084 0.000 2.163 215 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 215 F C 2.236 178.125 175.800 0.148 0.000 1.094 215 F CA 1.280 59.344 58.000 0.107 0.000 1.290 215 F CB -0.138 38.868 39.000 0.009 0.000 1.017 215 F HN -0.156 nan 8.300 nan 0.000 0.483 216 Q N 0.093 119.819 119.800 -0.124 0.000 2.079 216 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 216 Q C 2.357 178.000 176.000 -0.595 0.000 0.974 216 Q CA 1.442 57.031 55.803 -0.357 0.000 0.840 216 Q CB -0.261 28.323 28.738 -0.255 0.000 0.898 216 Q HN 0.458 nan 8.270 nan 0.000 0.430 217 R N -0.276 119.944 120.500 -0.467 0.000 2.092 217 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 217 R C 1.939 178.073 176.300 -0.277 0.000 1.119 217 R CA 1.458 57.326 56.100 -0.387 0.000 0.970 217 R CB -0.350 29.848 30.300 -0.170 0.000 0.864 217 R HN 0.351 nan 8.270 nan 0.000 0.440 218 W N 2.197 123.332 121.300 -0.274 0.000 2.335 218 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 218 W C 1.867 178.209 176.519 -0.296 0.000 1.213 218 W CA 1.393 58.609 57.345 -0.215 0.000 1.274 218 W CB -0.156 29.224 29.460 -0.134 0.000 1.148 218 W HN 0.047 nan 8.180 nan 0.000 0.498 219 Q N 0.125 119.558 119.800 -0.613 0.000 2.061 219 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 219 Q C 2.253 177.808 176.000 -0.742 0.000 0.984 219 Q CA 2.353 57.673 55.803 -0.805 0.000 0.846 219 Q CB -0.554 27.837 28.738 -0.579 0.000 0.902 219 Q HN 0.447 nan 8.270 nan 0.000 0.421 220 I N 0.458 120.574 120.570 -0.757 0.000 2.226 220 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 220 I C 2.404 178.230 176.117 -0.485 0.000 1.100 220 I CA 1.003 61.887 61.300 -0.694 0.000 1.374 220 I CB -0.362 37.200 38.000 -0.730 0.000 1.057 220 I HN 0.144 nan 8.210 nan 0.000 0.413 221 A N 0.726 123.269 122.820 -0.462 0.000 1.930 221 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 221 A C 2.050 179.407 177.584 -0.378 0.000 1.175 221 A CA 2.195 54.022 52.037 -0.351 0.000 0.627 221 A CB -0.837 17.989 19.000 -0.289 0.000 0.815 221 A HN 0.495 nan 8.150 nan 0.000 0.443 222 N N -2.308 116.029 118.700 -0.604 0.000 2.244 222 N HA -0.135 4.604 4.740 -0.000 0.000 0.183 222 N C -0.205 175.205 175.510 -0.166 0.000 1.016 222 N CA 1.114 53.855 53.050 -0.514 0.000 0.866 222 N CB -0.073 37.775 38.487 -1.066 0.000 0.980 222 N HN 0.397 nan 8.380 nan 0.000 0.430 223 Y N 0.379 120.462 120.300 -0.362 0.000 2.441 223 Y HA 0.341 4.891 4.550 -0.000 0.000 0.345 223 Y C -1.374 174.363 175.900 -0.271 0.000 1.129 223 Y CA -1.311 56.644 58.100 -0.241 0.000 1.333 223 Y CB -0.008 38.342 38.460 -0.184 0.000 1.104 223 Y HN -0.216 nan 8.280 nan 0.000 0.551 224 K N 6.350 126.549 120.400 -0.335 0.000 2.430 224 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 224 K C -2.341 174.012 176.600 -0.411 0.000 1.063 224 K CA -0.837 55.245 56.287 -0.341 0.000 1.071 224 K CB -0.080 32.277 32.500 -0.239 0.000 0.899 224 K HN 0.357 nan 8.250 nan 0.000 0.473 225 P HA 0.028 nan 4.420 nan 0.000 0.273 225 P C 0.008 177.218 177.300 -0.150 0.000 1.250 225 P CA -0.381 62.576 63.100 -0.237 0.000 0.793 225 P CB 0.651 32.297 31.700 -0.090 0.000 1.011 226 D N 0.079 120.431 120.400 -0.080 0.000 2.144 226 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 226 D C 0.167 176.486 176.300 0.031 0.000 0.978 226 D CA 1.569 55.559 54.000 -0.016 0.000 0.833 226 D CB 0.303 41.127 40.800 0.040 0.000 0.961 226 D HN 0.413 nan 8.370 nan 0.000 0.470 227 K N 0.043 120.495 120.400 0.086 0.000 2.498 227 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 227 K C -1.273 175.405 176.600 0.130 0.000 0.933 227 K CA -0.604 55.723 56.287 0.067 0.000 0.806 227 K CB 3.627 36.216 32.500 0.148 0.000 1.301 227 K HN -0.281 nan 8.250 nan 0.000 0.432 228 V N 2.860 122.799 119.914 0.042 0.000 2.531 228 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 228 V C -1.482 174.680 176.094 0.114 0.000 1.034 228 V CA -0.848 61.574 62.300 0.203 0.000 0.865 228 V CB 0.979 32.884 31.823 0.137 0.000 0.995 228 V HN 0.607 nan 8.190 nan 0.000 0.424 229 Y N 2.832 123.286 120.300 0.256 0.000 2.341 229 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 229 Y C 0.221 176.224 175.900 0.172 0.000 0.965 229 Y CA -0.425 57.771 58.100 0.159 0.000 1.108 229 Y CB 1.835 40.347 38.460 0.086 0.000 1.180 229 Y HN 0.560 nan 8.280 nan 0.000 0.458 230 Q N 2.863 122.770 119.800 0.179 0.000 2.333 230 Q HA 0.612 4.952 4.340 -0.000 0.000 0.265 230 Q C -1.627 174.296 176.000 -0.127 0.000 0.989 230 Q CA -0.734 54.992 55.803 -0.129 0.000 0.842 230 Q CB 1.484 30.083 28.738 -0.232 0.000 1.262 230 Q HN 0.583 nan 8.270 nan 0.000 0.451 231 V N 3.785 123.585 119.914 -0.189 0.000 2.439 231 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 231 V C -0.108 175.880 176.094 -0.177 0.000 1.039 231 V CA -0.658 61.565 62.300 -0.128 0.000 0.913 231 V CB 1.565 33.321 31.823 -0.113 0.000 0.983 231 V HN 0.795 nan 8.190 nan 0.000 0.460 232 Q N 2.464 122.194 119.800 -0.117 0.000 2.327 232 Q HA 0.549 4.889 4.340 -0.000 0.000 0.254 232 Q C 0.797 176.741 176.000 -0.093 0.000 0.952 232 Q CA 1.640 57.375 55.803 -0.113 0.000 0.884 232 Q CB 1.056 29.752 28.738 -0.070 0.000 1.224 232 Q HN 1.150 nan 8.270 nan 0.000 0.422 233 G N 1.629 110.374 108.800 -0.092 0.000 2.552 233 G HA2 0.037 3.997 3.960 -0.000 0.000 0.265 233 G HA3 0.037 3.997 3.960 -0.000 0.000 0.265 233 G C 0.505 175.365 174.900 -0.066 0.000 1.234 233 G CA -0.314 44.747 45.100 -0.064 0.000 0.944 233 G HN 1.567 nan 8.290 nan 0.000 0.568 234 G N -0.539 108.233 108.800 -0.046 0.000 2.552 234 G HA2 0.368 4.328 3.960 -0.000 0.000 0.265 234 G HA3 0.368 4.328 3.960 -0.000 0.000 0.265 234 G C -0.002 174.876 174.900 -0.036 0.000 1.234 234 G CA 1.501 46.575 45.100 -0.044 0.000 0.944 234 G HN 2.964 nan 8.290 nan 0.000 0.568 235 D N -4.036 116.339 120.400 -0.043 0.000 2.946 235 D HA 0.409 5.049 4.640 -0.000 0.000 0.337 235 D C 0.707 176.997 176.300 -0.017 0.000 1.332 235 D CA 0.318 54.308 54.000 -0.016 0.000 0.935 235 D CB -0.200 40.596 40.800 -0.007 0.000 1.440 235 D HN 0.602 nan 8.370 nan 0.000 0.540 236 H N -0.204 118.798 119.070 -0.114 0.000 2.387 236 H HA 0.043 4.598 4.556 -0.000 0.000 0.299 236 H C 0.109 175.316 175.328 -0.202 0.000 1.099 236 H CA 1.602 57.557 56.048 -0.155 0.000 1.315 236 H CB 0.208 29.864 29.762 -0.177 0.000 1.380 236 H HN 0.003 nan 8.280 nan 0.000 0.513 237 K N 1.557 121.763 120.400 -0.324 0.000 2.518 237 K HA 0.078 4.398 4.320 -0.000 0.000 0.244 237 K C 1.119 177.615 176.600 -0.173 0.000 1.232 237 K CA -0.030 56.029 56.287 -0.380 0.000 1.189 237 K CB -0.296 31.883 32.500 -0.535 0.000 1.737 237 K HN 0.401 nan 8.250 nan 0.000 0.333 238 L N 0.884 122.045 121.223 -0.104 0.000 2.187 238 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 238 L C 2.420 179.316 176.870 0.044 0.000 1.100 238 L CA 1.197 55.989 54.840 -0.079 0.000 0.765 238 L CB -0.207 41.696 42.059 -0.260 0.000 0.904 238 L HN 0.440 nan 8.230 nan 0.000 0.437 239 Q N 0.141 120.014 119.800 0.123 0.000 2.488 239 Q HA -0.102 4.238 4.340 -0.000 0.000 0.211 239 Q C 1.676 177.645 176.000 -0.052 0.000 0.967 239 Q CA 1.290 57.120 55.803 0.045 0.000 0.926 239 Q CB 0.037 28.724 28.738 -0.085 0.000 0.992 239 Q HN 0.559 nan 8.270 nan 0.000 0.506 240 L N 0.503 121.683 121.223 -0.071 0.000 2.445 240 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 240 L C 2.205 179.067 176.870 -0.014 0.000 1.053 240 L CA 1.235 56.050 54.840 -0.041 0.000 0.841 240 L CB -0.079 41.986 42.059 0.010 0.000 1.074 240 L HN 0.210 nan 8.230 nan 0.000 0.479 241 T N -3.712 110.829 114.554 -0.022 0.000 3.067 241 T HA 0.079 4.429 4.350 -0.000 0.000 0.257 241 T C 1.051 175.740 174.700 -0.019 0.000 1.105 241 T CA 0.369 62.461 62.100 -0.013 0.000 1.104 241 T CB 0.195 69.052 68.868 -0.019 0.000 0.925 241 T HN -0.071 nan 8.240 nan 0.000 0.498 242 K N 1.160 121.545 120.400 -0.024 0.000 3.320 242 K HA 0.299 4.619 4.320 -0.000 0.000 0.194 242 K C 0.748 177.342 176.600 -0.010 0.000 1.085 242 K CA -0.091 56.182 56.287 -0.022 0.000 0.901 242 K CB 0.476 32.951 32.500 -0.041 0.000 0.765 242 K HN 0.192 nan 8.250 nan 0.000 0.480 243 T N 0.803 115.353 114.554 -0.007 0.000 2.699 243 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 243 T C 1.493 176.192 174.700 -0.002 0.000 1.036 243 T CA 1.372 63.470 62.100 -0.003 0.000 1.147 243 T CB 0.197 69.054 68.868 -0.018 0.000 0.862 243 T HN 0.219 nan 8.240 nan 0.000 0.446 244 E N 0.771 120.969 120.200 -0.003 0.000 2.208 244 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 244 E C 2.269 178.887 176.600 0.030 0.000 0.988 244 E CA 0.736 57.138 56.400 0.004 0.000 0.828 244 E CB -0.148 29.547 29.700 -0.008 0.000 0.763 244 E HN 0.523 nan 8.360 nan 0.000 0.478 245 E N 0.269 120.484 120.200 0.026 0.000 2.047 245 E HA -0.102 4.247 4.350 -0.000 0.000 0.191 245 E C 2.203 178.812 176.600 0.016 0.000 0.987 245 E CA 0.750 57.180 56.400 0.050 0.000 0.799 245 E CB -0.231 29.478 29.700 0.016 0.000 0.752 245 E HN -0.002 nan 8.360 nan 0.000 0.449 246 V N 0.966 120.872 119.914 -0.013 0.000 2.343 246 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 246 V C 2.215 178.261 176.094 -0.080 0.000 1.051 246 V CA 1.798 64.074 62.300 -0.040 0.000 1.036 246 V CB -0.868 30.979 31.823 0.040 0.000 0.654 246 V HN 0.351 nan 8.190 nan 0.000 0.451 247 A N -1.013 121.777 122.820 -0.049 0.000 1.940 247 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 247 A C 2.230 179.811 177.584 -0.004 0.000 1.176 247 A CA 2.099 54.096 52.037 -0.067 0.000 0.631 247 A CB -0.908 18.079 19.000 -0.022 0.000 0.814 247 A HN 0.758 nan 8.150 nan 0.000 0.446 248 H N -0.595 118.432 119.070 -0.072 0.000 2.363 248 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 248 H C 1.981 177.254 175.328 -0.092 0.000 1.074 248 H CA 1.471 57.488 56.048 -0.052 0.000 1.354 248 H CB -0.035 29.707 29.762 -0.033 0.000 1.397 248 H HN 0.468 nan 8.280 nan 0.000 0.516 249 I N 0.924 121.289 120.570 -0.341 0.000 2.226 249 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 249 I C 2.454 178.344 176.117 -0.379 0.000 1.100 249 I CA 0.879 61.837 61.300 -0.569 0.000 1.374 249 I CB -0.161 37.459 38.000 -0.633 0.000 1.057 249 I HN 0.279 nan 8.210 nan 0.000 0.413 250 L N 0.100 121.171 121.223 -0.254 0.000 2.201 250 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 250 L C 2.581 179.449 176.870 -0.003 0.000 1.105 250 L CA 0.876 55.606 54.840 -0.183 0.000 0.775 250 L CB -0.500 41.253 42.059 -0.510 0.000 0.913 250 L HN 0.305 nan 8.230 nan 0.000 0.440 251 Q N 0.763 120.576 119.800 0.021 0.000 2.119 251 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 251 Q C 1.935 177.991 176.000 0.093 0.000 0.972 251 Q CA 1.597 57.505 55.803 0.175 0.000 0.847 251 Q CB -0.032 28.832 28.738 0.210 0.000 0.903 251 Q HN 0.433 nan 8.270 nan 0.000 0.433 252 E N -0.878 119.308 120.200 -0.023 0.000 2.153 252 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 252 E C 1.863 178.463 176.600 0.001 0.000 0.988 252 E CA 1.270 57.658 56.400 -0.020 0.000 0.811 252 E CB 0.125 29.799 29.700 -0.044 0.000 0.746 252 E HN 0.231 nan 8.360 nan 0.000 0.466 253 V N 1.198 121.131 119.914 0.032 0.000 2.379 253 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 253 V C 2.354 178.507 176.094 0.098 0.000 1.044 253 V CA 1.620 63.993 62.300 0.122 0.000 1.036 253 V CB -0.634 31.310 31.823 0.202 0.000 0.664 253 V HN 0.267 nan 8.190 nan 0.000 0.453 254 A N 0.230 123.116 122.820 0.111 0.000 1.883 254 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 254 A C 1.984 179.579 177.584 0.019 0.000 1.186 254 A CA 2.200 54.258 52.037 0.035 0.000 0.624 254 A CB -0.712 18.345 19.000 0.095 0.000 0.822 254 A HN 0.527 nan 8.150 nan 0.000 0.444 255 D N -0.015 120.399 120.400 0.023 0.000 2.104 255 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 255 D C 2.185 178.421 176.300 -0.106 0.000 0.994 255 D CA 1.730 55.721 54.000 -0.015 0.000 0.830 255 D CB -0.439 40.362 40.800 0.002 0.000 0.959 255 D HN 0.442 nan 8.370 nan 0.000 0.452 256 A N -0.679 122.003 122.820 -0.231 0.000 1.968 256 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 256 A C 1.139 178.347 177.584 -0.627 0.000 1.169 256 A CA 1.007 52.730 52.037 -0.523 0.000 0.638 256 A CB -0.324 18.155 19.000 -0.868 0.000 0.812 256 A HN 0.277 nan 8.150 nan 0.000 0.446 257 Y N -2.036 118.268 120.300 0.006 0.000 2.563 257 Y HA 0.562 5.112 4.550 -0.000 0.000 0.250 257 Y C 1.077 176.954 175.900 -0.039 0.000 1.126 257 Y CA -0.481 57.611 58.100 -0.013 0.000 1.231 257 Y CB -0.463 37.989 38.460 -0.015 0.000 1.288 257 Y HN 0.488 nan 8.280 nan 0.000 0.537 258 A N 0.000 122.853 122.820 0.055 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.038 52.037 0.002 0.000 0.836 258 A CB 0.000 19.008 19.000 0.013 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486