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 1a7t_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQTTS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGNYGGTE LIEHTKQIVN QYIESTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.024 0.000 1.055 4 S CA 0.000 58.221 58.200 0.036 0.000 1.107 4 S CB 0.000 63.214 63.200 0.024 0.000 0.593 5 V N 1.760 121.670 119.914 -0.007 0.000 2.482 5 V HA 0.416 4.536 4.120 0.000 0.000 0.295 5 V C -0.778 175.253 176.094 -0.106 0.000 1.026 5 V CA -0.719 61.568 62.300 -0.023 0.000 0.856 5 V CB 1.673 33.507 31.823 0.018 0.000 1.001 5 V HN 0.757 nan 8.190 nan 0.000 0.424 6 K N 4.531 124.885 120.400 -0.076 0.000 2.220 6 K HA 0.303 4.623 4.320 0.000 0.000 0.283 6 K C 1.377 177.892 176.600 -0.141 0.000 1.098 6 K CA -0.093 56.133 56.287 -0.101 0.000 0.928 6 K CB 0.459 32.927 32.500 -0.053 0.000 1.214 6 K HN 0.787 nan 8.250 nan 0.000 0.442 7 I N -0.721 119.688 120.570 -0.269 0.000 2.546 7 I HA -0.110 4.060 4.170 0.000 0.000 0.255 7 I C 0.585 176.612 176.117 -0.150 0.000 1.163 7 I CA 0.549 61.670 61.300 -0.299 0.000 1.457 7 I CB 0.075 37.649 38.000 -0.710 0.000 1.092 7 I HN 0.425 nan 8.210 nan 0.000 0.434 8 S N -0.617 115.004 115.700 -0.132 0.000 2.843 8 S HA 0.297 4.767 4.470 0.000 0.000 0.301 8 S C 0.007 174.571 174.600 -0.061 0.000 1.206 8 S CA -0.294 57.858 58.200 -0.079 0.000 0.875 8 S CB 1.442 64.596 63.200 -0.077 0.000 1.248 8 S HN 0.090 nan 8.310 nan 0.000 0.555 9 D N 0.881 121.255 120.400 -0.044 0.000 2.144 9 D HA 0.043 4.684 4.640 0.000 0.000 0.200 9 D C 0.640 176.922 176.300 -0.029 0.000 0.978 9 D CA 1.648 55.629 54.000 -0.030 0.000 0.833 9 D CB -0.032 40.755 40.800 -0.021 0.000 0.961 9 D HN 0.589 nan 8.370 nan 0.000 0.470 10 D N -0.762 119.617 120.400 -0.036 0.000 2.398 10 D HA 0.132 4.772 4.640 0.000 0.000 0.210 10 D C 0.291 176.573 176.300 -0.031 0.000 1.094 10 D CA 0.083 54.068 54.000 -0.025 0.000 0.839 10 D CB 1.507 42.293 40.800 -0.023 0.000 0.963 10 D HN 0.254 nan 8.370 nan 0.000 0.506 11 I N 1.131 121.661 120.570 -0.065 0.000 2.569 11 I HA 0.170 4.341 4.170 0.000 0.000 0.290 11 I C -0.453 175.588 176.117 -0.126 0.000 1.088 11 I CA -0.629 60.620 61.300 -0.085 0.000 1.047 11 I CB 2.232 40.140 38.000 -0.154 0.000 1.237 11 I HN -0.173 nan 8.210 nan 0.000 0.421 12 S N 6.527 122.174 115.700 -0.087 0.000 2.599 12 S HA 0.797 5.267 4.470 0.000 0.000 0.287 12 S C -1.060 173.473 174.600 -0.111 0.000 1.105 12 S CA -0.780 57.349 58.200 -0.118 0.000 0.899 12 S CB 2.533 65.700 63.200 -0.055 0.000 1.100 12 S HN 0.359 nan 8.310 nan 0.000 0.482 13 I N 1.354 121.830 120.570 -0.157 0.000 2.647 13 I HA 0.523 4.693 4.170 0.000 0.000 0.295 13 I C -0.552 175.568 176.117 0.005 0.000 1.078 13 I CA -0.384 60.852 61.300 -0.108 0.000 1.048 13 I CB 1.810 39.601 38.000 -0.349 0.000 1.239 13 I HN 0.780 nan 8.210 nan 0.000 0.421 14 T N 4.564 119.152 114.554 0.057 0.000 2.848 14 T HA 0.310 4.660 4.350 0.000 0.000 0.285 14 T C -0.311 174.392 174.700 0.005 0.000 0.995 14 T CA -0.516 61.607 62.100 0.038 0.000 0.970 14 T CB 2.036 70.911 68.868 0.013 0.000 0.976 14 T HN 0.543 nan 8.240 nan 0.000 0.441 15 Q N 3.353 123.140 119.800 -0.023 0.000 2.279 15 Q HA 0.365 4.705 4.340 0.000 0.000 0.256 15 Q C 0.175 175.950 176.000 -0.375 0.000 0.937 15 Q CA -0.390 55.231 55.803 -0.303 0.000 0.933 15 Q CB 0.572 29.121 28.738 -0.316 0.000 1.189 15 Q HN 0.692 nan 8.270 nan 0.000 0.417 16 L N 2.056 122.984 121.223 -0.492 0.000 2.357 16 L HA 0.184 4.525 4.340 0.000 0.000 0.211 16 L C 0.903 177.594 176.870 -0.297 0.000 1.075 16 L CA 0.248 54.766 54.840 -0.537 0.000 0.830 16 L CB 0.301 41.955 42.059 -0.676 0.000 0.996 16 L HN 0.676 nan 8.230 nan 0.000 0.467 17 S N -1.764 113.760 115.700 -0.295 0.000 2.688 17 S HA 0.111 4.581 4.470 0.000 0.000 0.275 17 S C 0.208 174.660 174.600 -0.247 0.000 1.175 17 S CA -0.199 57.891 58.200 -0.184 0.000 0.818 17 S CB 1.328 64.451 63.200 -0.128 0.000 1.157 17 S HN 0.235 nan 8.310 nan 0.000 0.482 18 D N 0.398 120.709 120.400 -0.148 0.000 2.219 18 D HA -0.081 4.560 4.640 0.000 0.000 0.205 18 D C 0.916 177.139 176.300 -0.128 0.000 0.970 18 D CA 1.042 54.968 54.000 -0.124 0.000 0.851 18 D CB -0.103 40.660 40.800 -0.061 0.000 0.943 18 D HN 0.612 nan 8.370 nan 0.000 0.488 19 K N -0.333 119.989 120.400 -0.131 0.000 2.374 19 K HA 0.242 4.562 4.320 0.000 0.000 0.202 19 K C -0.446 176.116 176.600 -0.062 0.000 1.040 19 K CA -0.124 56.126 56.287 -0.062 0.000 1.085 19 K CB 2.169 34.635 32.500 -0.057 0.000 0.873 19 K HN -0.030 nan 8.250 nan 0.000 0.539 20 V N 1.518 121.292 119.914 -0.233 0.000 2.588 20 V HA 0.382 4.502 4.120 0.000 0.000 0.304 20 V C -1.223 174.625 176.094 -0.411 0.000 1.042 20 V CA -0.923 61.260 62.300 -0.196 0.000 0.877 20 V CB 1.083 32.798 31.823 -0.180 0.000 0.996 20 V HN 0.025 nan 8.190 nan 0.000 0.425 21 Y N 1.273 121.532 120.300 -0.068 0.000 2.536 21 Y HA 0.697 5.247 4.550 0.000 0.000 0.347 21 Y C 0.367 176.207 175.900 -0.100 0.000 1.000 21 Y CA -0.718 57.346 58.100 -0.060 0.000 1.051 21 Y CB 2.422 40.914 38.460 0.053 0.000 1.259 21 Y HN 0.548 nan 8.280 nan 0.000 0.468 22 T N 2.439 116.994 114.554 0.002 0.000 2.841 22 T HA 0.603 4.953 4.350 0.000 0.000 0.283 22 T C -1.420 173.276 174.700 -0.006 0.000 1.000 22 T CA -0.498 61.546 62.100 -0.093 0.000 0.977 22 T CB 0.260 68.995 68.868 -0.222 0.000 0.979 22 T HN 0.501 nan 8.240 nan 0.000 0.446 23 Y N 1.993 122.254 120.300 -0.065 0.000 2.549 23 Y HA 0.852 5.402 4.550 0.000 0.000 0.339 23 Y C -1.287 174.586 175.900 -0.045 0.000 1.053 23 Y CA -1.360 56.693 58.100 -0.078 0.000 1.105 23 Y CB 1.000 39.391 38.460 -0.115 0.000 1.258 23 Y HN 0.309 nan 8.280 nan 0.000 0.478 24 V N 2.834 122.820 119.914 0.121 0.000 2.487 24 V HA 0.527 4.647 4.120 0.000 0.000 0.298 24 V C -0.816 175.387 176.094 0.181 0.000 1.028 24 V CA -0.650 61.691 62.300 0.070 0.000 0.860 24 V CB 1.467 33.315 31.823 0.043 0.000 0.991 24 V HN 0.942 nan 8.190 nan 0.000 0.427 25 S N 5.706 121.524 115.700 0.197 0.000 2.473 25 S HA 0.818 5.289 4.470 0.000 0.000 0.307 25 S C -0.907 173.748 174.600 0.091 0.000 1.094 25 S CA -0.762 57.527 58.200 0.148 0.000 1.070 25 S CB 1.591 64.893 63.200 0.170 0.000 1.019 25 S HN 0.482 nan 8.310 nan 0.000 0.480 26 L N 2.361 123.616 121.223 0.054 0.000 2.309 26 L HA 0.846 5.186 4.340 0.000 0.000 0.282 26 L C -0.013 176.879 176.870 0.036 0.000 1.036 26 L CA -0.545 54.322 54.840 0.046 0.000 0.806 26 L CB 1.685 43.763 42.059 0.032 0.000 1.220 26 L HN 0.993 nan 8.230 nan 0.000 0.429 27 A N 2.731 125.577 122.820 0.042 0.000 2.517 27 A HA 0.415 4.736 4.320 0.000 0.000 0.297 27 A C -1.083 176.527 177.584 0.043 0.000 1.050 27 A CA -0.581 51.477 52.037 0.035 0.000 0.694 27 A CB 1.582 20.603 19.000 0.034 0.000 1.277 27 A HN 0.695 nan 8.150 nan 0.000 0.400 28 E N 2.052 122.276 120.200 0.039 0.000 2.152 28 E HA 0.507 4.858 4.350 0.000 0.000 0.285 28 E C -1.146 175.490 176.600 0.061 0.000 1.043 28 E CA -0.116 56.313 56.400 0.049 0.000 0.839 28 E CB 0.437 30.159 29.700 0.037 0.000 1.069 28 E HN 0.520 nan 8.360 nan 0.000 0.399 29 I N 4.213 124.838 120.570 0.091 0.000 2.389 29 I HA 0.127 4.297 4.170 0.000 0.000 0.288 29 I C -0.125 176.082 176.117 0.150 0.000 0.999 29 I CA -0.909 60.461 61.300 0.117 0.000 1.129 29 I CB 1.728 39.804 38.000 0.127 0.000 1.288 29 I HN 0.547 nan 8.210 nan 0.000 0.444 30 E N 4.562 124.826 120.200 0.107 0.000 2.465 30 E HA 0.222 4.572 4.350 0.000 0.000 0.260 30 E C 1.094 177.742 176.600 0.080 0.000 0.980 30 E CA 1.542 57.986 56.400 0.074 0.000 0.927 30 E CB 0.410 30.139 29.700 0.047 0.000 0.934 30 E HN 0.792 nan 8.360 nan 0.000 0.459 31 G N 3.030 111.815 108.800 -0.026 0.000 2.241 31 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 31 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 31 G C 0.578 175.206 174.900 -0.454 0.000 0.998 31 G CA 0.324 45.293 45.100 -0.218 0.000 0.621 31 G HN 0.612 nan 8.290 nan 0.000 0.519 32 W N 0.022 121.310 121.300 -0.020 0.000 2.942 32 W HA 0.475 5.135 4.660 0.001 0.000 0.260 32 W C 1.587 178.092 176.519 -0.024 0.000 1.101 32 W CA 1.263 58.591 57.345 -0.028 0.000 1.436 32 W CB 0.674 30.108 29.460 -0.044 0.000 0.883 32 W HN 1.205 nan 8.180 nan 0.000 0.646 33 G N 1.242 110.144 108.800 0.169 0.000 2.451 33 G HA2 -0.230 3.730 3.960 0.000 0.000 0.208 33 G HA3 -0.230 3.730 3.960 0.000 0.000 0.208 33 G C -0.751 174.209 174.900 0.099 0.000 1.248 33 G CA -0.416 44.745 45.100 0.102 0.000 0.989 33 G HN -0.052 nan 8.290 nan 0.000 0.559 34 M N 1.128 120.771 119.600 0.072 0.000 2.193 34 M HA 0.604 5.084 4.480 0.000 0.000 0.342 34 M C -0.176 176.161 176.300 0.063 0.000 1.413 34 M CA -0.181 55.154 55.300 0.059 0.000 1.191 34 M CB 0.618 33.244 32.600 0.043 0.000 1.633 34 M HN 0.615 nan 8.290 nan 0.000 0.458 35 V N 8.965 128.916 119.914 0.061 0.000 2.398 35 V HA 0.592 4.712 4.120 0.000 0.000 0.286 35 V C -2.172 173.973 176.094 0.086 0.000 1.026 35 V CA -1.413 60.917 62.300 0.050 0.000 0.868 35 V CB 1.575 33.399 31.823 0.001 0.000 0.982 35 V HN 0.709 nan 8.190 nan 0.000 0.443 36 P HA 0.401 nan 4.420 nan 0.000 0.293 36 P C -0.792 176.641 177.300 0.221 0.000 1.300 36 P CA -0.349 62.828 63.100 0.128 0.000 0.792 36 P CB 1.173 32.934 31.700 0.101 0.000 0.925 37 S N 3.088 118.869 115.700 0.136 0.000 2.482 37 S HA 0.479 4.949 4.470 0.000 0.000 0.303 37 S C -0.258 174.290 174.600 -0.086 0.000 1.091 37 S CA -0.568 57.646 58.200 0.024 0.000 1.057 37 S CB 0.654 63.900 63.200 0.077 0.000 1.031 37 S HN 0.341 nan 8.310 nan 0.000 0.485 38 N N 0.937 119.507 118.700 -0.217 0.000 2.430 38 N HA 0.788 5.528 4.740 0.000 0.000 0.298 38 N C 0.103 175.310 175.510 -0.505 0.000 1.130 38 N CA -0.346 52.500 53.050 -0.340 0.000 0.894 38 N CB 1.953 40.367 38.487 -0.121 0.000 1.209 38 N HN 0.765 nan 8.380 nan 0.000 0.503 39 G N -0.285 107.792 108.800 -1.205 0.000 2.827 39 G HA2 0.699 4.659 3.960 0.000 0.000 0.296 39 G HA3 0.699 4.659 3.960 0.000 0.000 0.296 39 G C -1.249 173.122 174.900 -0.881 0.000 1.362 39 G CA -0.436 44.043 45.100 -1.034 0.000 0.809 39 G HN 0.307 nan 8.290 nan 0.000 0.522 40 M N -0.127 119.155 119.600 -0.531 0.000 2.619 40 M HA 0.544 5.024 4.480 0.000 0.000 0.297 40 M C -1.385 174.935 176.300 0.033 0.000 1.229 40 M CA -0.536 54.611 55.300 -0.255 0.000 0.860 40 M CB 2.472 34.826 32.600 -0.410 0.000 1.741 40 M HN 0.311 nan 8.290 nan 0.000 0.462 41 I N 1.789 122.424 120.570 0.109 0.000 2.439 41 I HA 0.495 4.665 4.170 0.000 0.000 0.285 41 I C -0.939 175.270 176.117 0.153 0.000 1.021 41 I CA -0.817 60.577 61.300 0.157 0.000 1.091 41 I CB 2.045 40.163 38.000 0.198 0.000 1.242 41 I HN 0.280 nan 8.210 nan 0.000 0.439 42 V N 7.446 127.414 119.914 0.090 0.000 2.495 42 V HA 0.543 4.663 4.120 0.000 0.000 0.298 42 V C -0.231 175.901 176.094 0.062 0.000 1.031 42 V CA -0.493 61.843 62.300 0.059 0.000 0.871 42 V CB 2.211 34.031 31.823 -0.006 0.000 0.988 42 V HN 0.482 nan 8.190 nan 0.000 0.432 43 I N 4.349 124.960 120.570 0.069 0.000 2.545 43 I HA 0.511 4.681 4.170 0.000 0.000 0.292 43 I C -0.354 175.758 176.117 -0.008 0.000 1.040 43 I CA -0.204 61.120 61.300 0.040 0.000 1.068 43 I CB 1.970 40.014 38.000 0.074 0.000 1.251 43 I HN 0.666 nan 8.210 nan 0.000 0.424 44 N N 4.678 123.358 118.700 -0.033 0.000 2.503 44 N HA 0.157 4.897 4.740 0.000 0.000 0.287 44 N C -0.696 174.763 175.510 -0.084 0.000 1.096 44 N CA -0.393 52.620 53.050 -0.062 0.000 0.936 44 N CB 1.104 39.561 38.487 -0.050 0.000 1.570 44 N HN 0.674 nan 8.380 nan 0.000 0.504 45 N N 3.269 121.876 118.700 -0.155 0.000 2.705 45 N HA -0.239 4.501 4.740 0.000 0.000 0.255 45 N C -0.555 174.863 175.510 -0.152 0.000 1.008 45 N CA 1.515 54.452 53.050 -0.190 0.000 0.742 45 N CB -1.552 36.900 38.487 -0.058 0.000 0.906 45 N HN 0.835 nan 8.380 nan 0.000 0.541 46 H N -3.068 116.009 119.070 0.010 0.000 3.211 46 H HA -0.205 4.351 4.556 0.000 0.000 0.240 46 H C -0.354 174.978 175.328 0.006 0.000 1.148 46 H CA 1.552 57.606 56.048 0.010 0.000 1.160 46 H CB -1.537 28.229 29.762 0.007 0.000 1.232 46 H HN 0.704 nan 8.280 nan 0.000 0.321 47 Q N -0.349 119.485 119.800 0.057 0.000 2.345 47 Q HA 0.815 5.155 4.340 0.000 0.000 0.268 47 Q C -0.285 175.734 176.000 0.032 0.000 1.054 47 Q CA -0.194 55.638 55.803 0.048 0.000 0.835 47 Q CB 2.954 31.712 28.738 0.034 0.000 1.339 47 Q HN 0.346 nan 8.270 nan 0.000 0.447 48 A N 0.891 123.736 122.820 0.042 0.000 2.413 48 A HA 0.911 5.231 4.320 0.000 0.000 0.307 48 A C -1.492 176.129 177.584 0.062 0.000 1.087 48 A CA -0.533 51.532 52.037 0.046 0.000 0.750 48 A CB 1.715 20.741 19.000 0.044 0.000 1.296 48 A HN 0.688 nan 8.150 nan 0.000 0.423 49 A N 0.693 123.550 122.820 0.061 0.000 2.355 49 A HA 0.696 5.016 4.320 0.000 0.000 0.317 49 A C -1.244 176.401 177.584 0.102 0.000 1.094 49 A CA -0.444 51.640 52.037 0.079 0.000 0.764 49 A CB 1.018 20.037 19.000 0.031 0.000 1.230 49 A HN 1.318 nan 8.150 nan 0.000 0.448 50 L N 2.782 124.111 121.223 0.176 0.000 2.296 50 L HA 0.571 4.911 4.340 0.000 0.000 0.286 50 L C -0.899 176.077 176.870 0.177 0.000 1.023 50 L CA -0.314 54.661 54.840 0.225 0.000 0.812 50 L CB 1.035 43.288 42.059 0.324 0.000 1.223 50 L HN 0.599 nan 8.230 nan 0.000 0.421 51 L N 5.290 126.535 121.223 0.036 0.000 2.277 51 L HA 0.474 4.814 4.340 0.000 0.000 0.284 51 L C -0.901 175.948 176.870 -0.034 0.000 1.028 51 L CA -0.822 53.941 54.840 -0.129 0.000 0.835 51 L CB 0.843 42.691 42.059 -0.353 0.000 1.215 51 L HN 0.635 nan 8.230 nan 0.000 0.425 52 D N 0.496 120.997 120.400 0.169 0.000 10.770 52 D HA -0.125 4.515 4.640 0.000 0.000 0.340 52 D C -0.121 176.507 176.300 0.546 0.000 3.132 52 D CA 0.965 55.191 54.000 0.378 0.000 2.696 52 D CB 0.218 41.153 40.800 0.225 0.000 1.209 52 D HN 0.745 nan 8.370 nan 0.000 0.941 53 T N -1.867 112.948 114.554 0.435 0.000 2.952 53 T HA 0.801 5.152 4.350 0.000 0.000 0.286 53 T C -2.640 172.183 174.700 0.206 0.000 1.024 53 T CA -1.781 60.453 62.100 0.223 0.000 1.029 53 T CB 2.212 71.082 68.868 0.003 0.000 1.094 53 T HN 0.027 nan 8.240 nan 0.000 0.515 54 P HA 0.173 nan 4.420 nan 0.000 0.273 54 P C 1.066 178.398 177.300 0.052 0.000 1.258 54 P CA -0.530 62.633 63.100 0.105 0.000 0.802 54 P CB 0.401 32.088 31.700 -0.022 0.000 1.040 55 I N -0.523 120.072 120.570 0.041 0.000 2.567 55 I HA -0.174 3.997 4.170 0.000 0.000 0.257 55 I C 0.384 176.505 176.117 0.006 0.000 1.184 55 I CA 1.527 62.842 61.300 0.025 0.000 1.451 55 I CB -0.257 37.759 38.000 0.026 0.000 1.089 55 I HN 0.496 nan 8.210 nan 0.000 0.441 56 N N -2.134 116.556 118.700 -0.017 0.000 2.853 56 N HA 0.115 4.855 4.740 0.000 0.000 0.258 56 N C -0.034 175.436 175.510 -0.067 0.000 1.444 56 N CA -0.652 52.381 53.050 -0.028 0.000 0.837 56 N CB 0.270 38.743 38.487 -0.023 0.000 1.489 56 N HN -0.302 nan 8.380 nan 0.000 0.529 57 D N -0.094 120.269 120.400 -0.062 0.000 2.144 57 D HA -0.057 4.583 4.640 0.000 0.000 0.199 57 D C 1.694 177.855 176.300 -0.231 0.000 0.984 57 D CA 1.877 55.810 54.000 -0.112 0.000 0.834 57 D CB -0.486 40.294 40.800 -0.033 0.000 0.955 57 D HN 0.671 nan 8.370 nan 0.000 0.465 58 A N 0.968 123.694 122.820 -0.155 0.000 1.865 58 A HA -0.243 4.077 4.320 0.000 0.000 0.217 58 A C 2.125 179.594 177.584 -0.192 0.000 1.191 58 A CA 1.506 53.444 52.037 -0.166 0.000 0.623 58 A CB -0.672 18.271 19.000 -0.095 0.000 0.826 58 A HN 0.211 nan 8.150 nan 0.000 0.444 59 Q N -1.061 118.648 119.800 -0.152 0.000 2.167 59 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 59 Q C 2.156 178.026 176.000 -0.216 0.000 0.970 59 Q CA 1.717 57.428 55.803 -0.154 0.000 0.855 59 Q CB -0.343 28.332 28.738 -0.103 0.000 0.911 59 Q HN 0.702 nan 8.270 nan 0.000 0.438 60 T N 0.985 115.391 114.554 -0.246 0.000 2.737 60 T HA -0.194 4.156 4.350 0.000 0.000 0.265 60 T C 1.686 176.144 174.700 -0.403 0.000 1.038 60 T CA 1.515 63.446 62.100 -0.283 0.000 1.144 60 T CB -0.171 68.562 68.868 -0.225 0.000 0.866 60 T HN 0.415 nan 8.240 nan 0.000 0.434 61 E N 0.765 120.555 120.200 -0.683 0.000 2.118 61 E HA -0.179 4.171 4.350 0.000 0.000 0.195 61 E C 2.197 178.609 176.600 -0.312 0.000 0.992 61 E CA 1.141 57.061 56.400 -0.800 0.000 0.804 61 E CB -0.239 28.990 29.700 -0.785 0.000 0.741 61 E HN 0.528 nan 8.360 nan 0.000 0.458 62 M N 0.146 119.604 119.600 -0.236 0.000 2.175 62 M HA -0.110 4.370 4.480 0.000 0.000 0.264 62 M C 2.060 178.307 176.300 -0.088 0.000 1.063 62 M CA 1.102 56.325 55.300 -0.129 0.000 1.119 62 M CB -0.030 32.498 32.600 -0.120 0.000 1.377 62 M HN 0.301 nan 8.290 nan 0.000 0.415 63 L N -0.043 121.089 121.223 -0.152 0.000 2.056 63 L HA -0.055 4.285 4.340 0.000 0.000 0.207 63 L C 2.099 178.958 176.870 -0.018 0.000 1.078 63 L CA 1.492 56.245 54.840 -0.144 0.000 0.749 63 L CB -0.673 41.188 42.059 -0.329 0.000 0.901 63 L HN 0.202 nan 8.230 nan 0.000 0.433 64 V N 0.258 120.150 119.914 -0.036 0.000 2.427 64 V HA -0.242 3.878 4.120 0.000 0.000 0.248 64 V C 2.332 178.456 176.094 0.049 0.000 1.051 64 V CA 1.703 64.027 62.300 0.039 0.000 1.048 64 V CB -0.882 31.017 31.823 0.125 0.000 0.666 64 V HN 0.498 nan 8.190 nan 0.000 0.456 65 N N -1.051 117.672 118.700 0.038 0.000 2.223 65 N HA -0.203 4.537 4.740 0.000 0.000 0.185 65 N C 1.398 176.928 175.510 0.034 0.000 1.016 65 N CA 1.484 54.553 53.050 0.031 0.000 0.863 65 N CB -0.401 38.099 38.487 0.022 0.000 0.983 65 N HN 0.740 nan 8.380 nan 0.000 0.429 66 W N 1.098 122.330 121.300 -0.114 0.000 2.418 66 W HA -0.029 4.631 4.660 0.001 0.000 0.292 66 W C 1.756 178.173 176.519 -0.169 0.000 1.213 66 W CA 0.637 57.901 57.345 -0.136 0.000 1.283 66 W CB -0.149 29.225 29.460 -0.143 0.000 1.119 66 W HN -0.236 nan 8.180 nan 0.000 0.542 67 V N 0.462 120.357 119.914 -0.031 0.000 2.358 67 V HA -0.321 3.799 4.120 0.000 0.000 0.246 67 V C 2.240 178.135 176.094 -0.331 0.000 1.047 67 V CA 2.419 64.577 62.300 -0.237 0.000 1.035 67 V CB -1.377 30.425 31.823 -0.035 0.000 0.658 67 V HN 0.186 nan 8.190 nan 0.000 0.452 68 T N -0.041 114.401 114.554 -0.186 0.000 2.595 68 T HA -0.200 4.150 4.350 0.000 0.000 0.264 68 T C 1.680 176.234 174.700 -0.242 0.000 1.058 68 T CA 1.903 63.910 62.100 -0.154 0.000 1.166 68 T CB -0.407 68.419 68.868 -0.071 0.000 0.863 68 T HN 0.473 nan 8.240 nan 0.000 0.415 69 D N 0.716 120.956 120.400 -0.266 0.000 2.144 69 D HA 0.010 4.650 4.640 0.000 0.000 0.200 69 D C 2.290 178.267 176.300 -0.538 0.000 0.978 69 D CA 1.000 54.831 54.000 -0.282 0.000 0.833 69 D CB -0.219 40.464 40.800 -0.195 0.000 0.961 69 D HN 0.287 nan 8.370 nan 0.000 0.470 70 S N -0.642 114.531 115.700 -0.878 0.000 2.497 70 S HA 0.216 4.686 4.470 0.000 0.000 0.221 70 S C 1.791 175.639 174.600 -1.253 0.000 1.037 70 S CA -0.142 57.408 58.200 -1.084 0.000 0.920 70 S CB 0.798 63.205 63.200 -1.322 0.000 0.800 70 S HN 0.152 nan 8.310 nan 0.000 0.505 71 L N 1.021 121.554 121.223 -1.150 0.000 2.640 71 L HA 0.267 4.607 4.340 0.000 0.000 0.230 71 L C -0.229 176.376 176.870 -0.440 0.000 1.123 71 L CA 0.070 54.450 54.840 -0.766 0.000 0.900 71 L CB -0.259 41.422 42.059 -0.629 0.000 1.146 71 L HN 0.377 nan 8.230 nan 0.000 0.484 72 H N -0.744 118.214 119.070 -0.187 0.000 2.741 72 H HA -0.143 4.414 4.556 0.000 0.000 0.305 72 H C 0.256 175.614 175.328 0.050 0.000 1.169 72 H CA 0.652 56.660 56.048 -0.067 0.000 1.144 72 H CB -1.613 28.141 29.762 -0.014 0.000 1.397 72 H HN 0.472 nan 8.280 nan 0.000 0.409 73 A N 0.234 123.074 122.820 0.034 0.000 2.469 73 A HA 0.645 4.965 4.320 0.000 0.000 0.299 73 A C -0.158 177.439 177.584 0.021 0.000 1.098 73 A CA -0.858 51.225 52.037 0.078 0.000 0.737 73 A CB 2.502 21.527 19.000 0.042 0.000 1.312 73 A HN 0.184 nan 8.150 nan 0.000 0.414 74 K N 1.436 121.862 120.400 0.043 0.000 2.206 74 K HA 0.549 4.869 4.320 0.000 0.000 0.264 74 K C -1.188 175.436 176.600 0.040 0.000 0.967 74 K CA -0.436 55.869 56.287 0.030 0.000 0.844 74 K CB 1.387 33.906 32.500 0.031 0.000 1.099 74 K HN 0.454 nan 8.250 nan 0.000 0.441 75 V N 4.429 124.368 119.914 0.042 0.000 2.439 75 V HA 0.018 4.138 4.120 0.000 0.000 0.271 75 V C 1.293 177.426 176.094 0.066 0.000 1.040 75 V CA 0.315 62.653 62.300 0.063 0.000 1.002 75 V CB 0.691 32.559 31.823 0.076 0.000 1.000 75 V HN 1.043 nan 8.190 nan 0.000 0.477 76 T N 0.006 114.608 114.554 0.080 0.000 2.975 76 T HA 0.177 4.527 4.350 0.000 0.000 0.257 76 T C 0.583 175.362 174.700 0.132 0.000 1.003 76 T CA 0.029 62.180 62.100 0.085 0.000 0.932 76 T CB 0.459 69.369 68.868 0.070 0.000 1.087 76 T HN 0.550 nan 8.240 nan 0.000 0.512 77 T N 1.806 116.457 114.554 0.162 0.000 2.912 77 T HA 0.666 5.016 4.350 0.000 0.000 0.299 77 T C -2.108 172.770 174.700 0.297 0.000 1.052 77 T CA -0.559 61.679 62.100 0.230 0.000 0.996 77 T CB 2.170 71.126 68.868 0.145 0.000 1.070 77 T HN 0.260 nan 8.240 nan 0.000 0.465 78 F N 2.786 122.850 119.950 0.189 0.000 2.581 78 F HA 0.795 5.322 4.527 0.000 0.000 0.311 78 F C -2.069 173.862 175.800 0.218 0.000 1.113 78 F CA -1.290 56.807 58.000 0.161 0.000 0.935 78 F CB 1.111 40.185 39.000 0.123 0.000 1.232 78 F HN 0.489 nan 8.300 nan 0.000 0.445 79 I N 7.377 127.416 120.570 -0.885 0.000 2.512 79 I HA 0.390 4.560 4.170 0.000 0.000 0.287 79 I C -2.610 172.992 176.117 -0.858 0.000 1.069 79 I CA -1.857 59.058 61.300 -0.641 0.000 1.056 79 I CB 2.600 40.505 38.000 -0.158 0.000 1.229 79 I HN 0.352 nan 8.210 nan 0.000 0.429 80 P HA 0.184 nan 4.420 nan 0.000 0.286 80 P C -0.248 177.073 177.300 0.035 0.000 1.261 80 P CA -0.439 62.560 63.100 -0.168 0.000 0.821 80 P CB 1.590 33.346 31.700 0.093 0.000 1.013 81 N N 1.518 120.294 118.700 0.127 0.000 2.188 81 N HA -0.110 4.630 4.740 0.000 0.000 0.184 81 N C 0.354 176.013 175.510 0.248 0.000 1.018 81 N CA 1.069 54.239 53.050 0.201 0.000 0.858 81 N CB 0.170 38.800 38.487 0.238 0.000 0.989 81 N HN 0.649 nan 8.380 nan 0.000 0.426 82 H N -3.242 115.854 119.070 0.043 0.000 2.863 82 H HA 0.020 4.576 4.556 0.000 0.000 0.274 82 H C 0.044 175.407 175.328 0.057 0.000 1.457 82 H CA -0.703 55.356 56.048 0.019 0.000 1.151 82 H CB -0.695 29.011 29.762 -0.093 0.000 1.844 82 H HN 0.149 nan 8.280 nan 0.000 0.562 83 W N 0.878 122.154 121.300 -0.041 0.000 3.180 83 W HA 0.226 4.886 4.660 0.000 0.000 0.254 83 W C -0.757 175.773 176.519 0.018 0.000 1.318 83 W CA -0.222 57.108 57.345 -0.026 0.000 1.608 83 W CB -1.142 28.326 29.460 0.013 0.000 1.124 83 W HN 0.418 nan 8.180 nan 0.000 0.694 84 H N -0.244 118.395 119.070 -0.719 0.000 2.671 84 H HA 0.182 4.738 4.556 0.000 0.000 0.372 84 H C 1.870 177.021 175.328 -0.294 0.000 1.227 84 H CA 0.104 55.759 56.048 -0.656 0.000 1.426 84 H CB 1.108 30.548 29.762 -0.538 0.000 1.480 84 H HN 0.004 nan 8.280 nan 0.000 0.611 85 G N 0.495 109.261 108.800 -0.057 0.000 2.432 85 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 85 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 85 G C 0.942 175.841 174.900 -0.000 0.000 1.135 85 G CA 0.918 46.012 45.100 -0.011 0.000 0.767 85 G HN 0.831 nan 8.290 nan 0.000 0.550 86 D N -0.306 120.087 120.400 -0.011 0.000 2.352 86 D HA 0.030 4.670 4.640 0.000 0.000 0.232 86 D C 1.572 177.880 176.300 0.013 0.000 1.055 86 D CA 0.182 54.196 54.000 0.025 0.000 0.891 86 D CB -0.461 40.383 40.800 0.072 0.000 0.897 86 D HN 0.357 nan 8.370 nan 0.000 0.529 87 C N -0.108 119.181 119.300 -0.019 0.000 2.683 87 C HA 0.287 4.747 4.460 0.000 0.000 0.491 87 C C 1.889 177.000 174.990 0.203 0.000 1.342 87 C CA -0.361 58.682 59.018 0.040 0.000 2.476 87 C CB 0.010 27.653 27.740 -0.162 0.000 3.150 87 C HN 0.480 nan 8.230 nan 0.000 0.551 88 I N -0.820 119.835 120.570 0.142 0.000 3.966 88 I HA 0.439 4.609 4.170 0.000 0.000 0.324 88 I C 1.522 177.681 176.117 0.070 0.000 1.517 88 I CA 0.417 61.816 61.300 0.165 0.000 1.117 88 I CB -0.537 37.582 38.000 0.198 0.000 1.190 88 I HN 0.094 nan 8.210 nan 0.000 0.466 89 G N 1.699 110.530 108.800 0.052 0.000 2.450 89 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 89 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 89 G C 1.273 176.175 174.900 0.003 0.000 1.130 89 G CA 0.952 46.070 45.100 0.030 0.000 0.760 89 G HN 0.579 nan 8.290 nan 0.000 0.557 90 G N -0.250 108.532 108.800 -0.030 0.000 3.502 90 G HA2 0.279 4.239 3.960 0.000 0.000 0.267 90 G HA3 0.279 4.239 3.960 0.000 0.000 0.267 90 G C 1.246 176.089 174.900 -0.095 0.000 1.090 90 G CA 0.109 45.177 45.100 -0.054 0.000 0.795 90 G HN 0.291 nan 8.290 nan 0.000 0.535 91 L N 1.357 122.497 121.223 -0.139 0.000 2.131 91 L HA 0.150 4.490 4.340 0.000 0.000 0.210 91 L C 2.513 179.328 176.870 -0.093 0.000 1.092 91 L CA 2.183 56.893 54.840 -0.217 0.000 0.759 91 L CB -0.655 41.325 42.059 -0.132 0.000 0.903 91 L HN 0.135 nan 8.230 nan 0.000 0.435 92 G N -1.107 107.680 108.800 -0.022 0.000 2.476 92 G HA2 -0.426 3.534 3.960 0.000 0.000 0.218 92 G HA3 -0.426 3.534 3.960 0.000 0.000 0.218 92 G C 1.600 176.506 174.900 0.010 0.000 1.164 92 G CA 1.190 46.291 45.100 0.002 0.000 0.768 92 G HN 0.570 nan 8.290 nan 0.000 0.560 93 Y N 1.227 121.478 120.300 -0.081 0.000 2.181 93 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 93 Y C 2.547 178.396 175.900 -0.085 0.000 1.146 93 Y CA 1.484 59.538 58.100 -0.075 0.000 1.164 93 Y CB -0.177 38.235 38.460 -0.079 0.000 0.982 93 Y HN 0.131 nan 8.280 nan 0.000 0.515 94 L N -0.150 121.002 121.223 -0.118 0.000 2.109 94 L HA -0.203 4.137 4.340 0.000 0.000 0.207 94 L C 2.481 179.243 176.870 -0.180 0.000 1.086 94 L CA 1.302 56.022 54.840 -0.199 0.000 0.760 94 L CB -0.672 41.276 42.059 -0.186 0.000 0.910 94 L HN 0.281 nan 8.230 nan 0.000 0.437 95 Q N -0.038 119.683 119.800 -0.131 0.000 2.119 95 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 95 Q C 2.370 178.307 176.000 -0.106 0.000 0.972 95 Q CA 1.213 56.962 55.803 -0.089 0.000 0.847 95 Q CB -0.052 28.652 28.738 -0.056 0.000 0.903 95 Q HN 0.468 nan 8.270 nan 0.000 0.433 96 R N 0.450 120.865 120.500 -0.141 0.000 2.115 96 R HA -0.060 4.281 4.340 0.000 0.000 0.230 96 R C 1.784 177.985 176.300 -0.164 0.000 1.111 96 R CA 0.706 56.724 56.100 -0.137 0.000 0.976 96 R CB 0.006 30.217 30.300 -0.149 0.000 0.870 96 R HN 0.007 nan 8.270 nan 0.000 0.445 97 K N -0.335 119.915 120.400 -0.250 0.000 2.504 97 K HA 0.021 4.341 4.320 0.000 0.000 0.195 97 K C 1.136 177.661 176.600 -0.125 0.000 1.036 97 K CA 0.869 57.017 56.287 -0.231 0.000 0.984 97 K CB 0.068 32.362 32.500 -0.343 0.000 0.788 97 K HN 0.472 nan 8.250 nan 0.000 0.488 98 G N 0.760 109.504 108.800 -0.092 0.000 2.141 98 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 98 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 98 G C 0.203 175.096 174.900 -0.011 0.000 0.982 98 G CA 0.218 45.293 45.100 -0.042 0.000 0.662 98 G HN 0.124 nan 8.290 nan 0.000 0.527 99 V N 0.871 120.776 119.914 -0.016 0.000 2.740 99 V HA 0.276 4.396 4.120 0.000 0.000 0.303 99 V C 0.908 177.053 176.094 0.084 0.000 1.054 99 V CA 0.415 62.742 62.300 0.045 0.000 1.106 99 V CB 1.427 33.276 31.823 0.043 0.000 0.957 99 V HN 0.488 nan 8.190 nan 0.000 0.486 100 Q N 2.284 122.163 119.800 0.132 0.000 2.257 100 Q HA 0.462 4.802 4.340 0.000 0.000 0.255 100 Q C -0.542 175.557 176.000 0.164 0.000 0.920 100 Q CA -0.179 55.701 55.803 0.128 0.000 0.927 100 Q CB 1.598 30.407 28.738 0.118 0.000 1.229 100 Q HN 0.773 nan 8.270 nan 0.000 0.433 101 S N 1.768 117.522 115.700 0.090 0.000 2.501 101 S HA 0.590 5.060 4.470 0.000 0.000 0.301 101 S C -1.415 173.113 174.600 -0.120 0.000 1.096 101 S CA -0.533 57.763 58.200 0.160 0.000 1.063 101 S CB 0.563 63.920 63.200 0.262 0.000 1.042 101 S HN 0.350 nan 8.310 nan 0.000 0.494 102 Y N 0.727 121.137 120.300 0.184 0.000 2.425 102 Y HA 0.756 5.306 4.550 0.001 0.000 0.344 102 Y C 0.194 176.191 175.900 0.162 0.000 0.969 102 Y CA -0.666 57.556 58.100 0.203 0.000 1.052 102 Y CB 1.926 40.471 38.460 0.142 0.000 1.215 102 Y HN 0.843 nan 8.280 nan 0.000 0.451 103 A N 1.824 124.816 122.820 0.288 0.000 2.586 103 A HA 0.458 4.779 4.320 0.000 0.000 0.290 103 A C -1.509 175.897 177.584 -0.296 0.000 1.086 103 A CA -1.020 51.075 52.037 0.097 0.000 0.665 103 A CB 1.169 20.195 19.000 0.043 0.000 1.279 103 A HN 0.633 nan 8.150 nan 0.000 0.423 104 N N 0.183 118.564 118.700 -0.531 0.000 2.454 104 N HA 0.032 4.772 4.740 0.000 0.000 0.260 104 N C 0.861 176.091 175.510 -0.467 0.000 1.218 104 N CA 0.355 52.878 53.050 -0.879 0.000 0.904 104 N CB 1.354 39.508 38.487 -0.554 0.000 1.065 104 N HN 0.682 nan 8.380 nan 0.000 0.462 105 Q N 3.816 123.346 119.800 -0.449 0.000 2.197 105 Q HA -0.139 4.202 4.340 0.000 0.000 0.207 105 Q C 1.580 177.446 176.000 -0.223 0.000 0.984 105 Q CA 1.962 57.619 55.803 -0.242 0.000 0.869 105 Q CB -0.100 28.526 28.738 -0.187 0.000 0.906 105 Q HN 0.832 nan 8.270 nan 0.000 0.426 106 M N -1.330 118.096 119.600 -0.291 0.000 2.159 106 M HA -0.144 4.336 4.480 0.000 0.000 0.263 106 M C 1.898 178.100 176.300 -0.162 0.000 1.063 106 M CA 1.772 56.931 55.300 -0.236 0.000 1.110 106 M CB -0.222 32.201 32.600 -0.294 0.000 1.374 106 M HN 0.124 nan 8.290 nan 0.000 0.411 107 T N 0.986 115.463 114.554 -0.130 0.000 2.777 107 T HA -0.062 4.289 4.350 0.000 0.000 0.266 107 T C 1.756 176.437 174.700 -0.030 0.000 1.040 107 T CA 1.209 63.301 62.100 -0.012 0.000 1.141 107 T CB -0.292 68.593 68.868 0.028 0.000 0.868 107 T HN 0.300 nan 8.240 nan 0.000 0.444 108 I N 1.485 122.017 120.570 -0.063 0.000 2.163 108 I HA -0.207 3.963 4.170 0.000 0.000 0.243 108 I C 2.315 178.384 176.117 -0.079 0.000 1.085 108 I CA 1.307 62.575 61.300 -0.053 0.000 1.347 108 I CB -0.402 37.560 38.000 -0.063 0.000 1.044 108 I HN 0.149 nan 8.210 nan 0.000 0.408 109 D N 0.836 121.172 120.400 -0.107 0.000 2.123 109 D HA -0.156 4.484 4.640 0.000 0.000 0.196 109 D C 2.322 178.526 176.300 -0.159 0.000 0.992 109 D CA 1.285 55.214 54.000 -0.119 0.000 0.833 109 D CB -0.351 40.376 40.800 -0.121 0.000 0.954 109 D HN 0.316 nan 8.370 nan 0.000 0.455 110 L N 0.596 121.690 121.223 -0.216 0.000 2.056 110 L HA -0.119 4.221 4.340 0.000 0.000 0.207 110 L C 2.570 179.254 176.870 -0.309 0.000 1.078 110 L CA 1.126 55.739 54.840 -0.378 0.000 0.749 110 L CB -0.445 41.233 42.059 -0.634 0.000 0.901 110 L HN -0.022 nan 8.230 nan 0.000 0.433 111 A N 0.188 122.924 122.820 -0.140 0.000 1.877 111 A HA -0.228 4.092 4.320 0.000 0.000 0.216 111 A C 2.334 179.884 177.584 -0.057 0.000 1.186 111 A CA 1.755 53.770 52.037 -0.037 0.000 0.620 111 A CB -0.390 18.634 19.000 0.041 0.000 0.822 111 A HN 0.300 nan 8.150 nan 0.000 0.443 112 K N -0.635 119.724 120.400 -0.068 0.000 2.063 112 K HA -0.208 4.112 4.320 0.000 0.000 0.208 112 K C 2.156 178.713 176.600 -0.073 0.000 1.048 112 K CA 1.619 57.870 56.287 -0.060 0.000 0.928 112 K CB -0.161 32.302 32.500 -0.062 0.000 0.713 112 K HN 0.728 nan 8.250 nan 0.000 0.442 113 E N 1.325 121.460 120.200 -0.108 0.000 2.110 113 E HA -0.201 4.149 4.350 0.000 0.000 0.193 113 E C 1.202 177.741 176.600 -0.102 0.000 0.988 113 E CA 1.363 57.696 56.400 -0.112 0.000 0.804 113 E CB 0.197 29.804 29.700 -0.155 0.000 0.745 113 E HN 0.140 nan 8.360 nan 0.000 0.458 114 K N -1.094 119.234 120.400 -0.121 0.000 2.444 114 K HA 0.128 4.448 4.320 0.000 0.000 0.193 114 K C 0.740 177.331 176.600 -0.015 0.000 1.024 114 K CA 0.481 56.719 56.287 -0.081 0.000 1.077 114 K CB 0.780 33.205 32.500 -0.125 0.000 0.833 114 K HN 0.296 nan 8.250 nan 0.000 0.517 115 G N 1.236 110.029 108.800 -0.011 0.000 2.132 115 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 115 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 115 G C -0.137 174.782 174.900 0.031 0.000 1.000 115 G CA -0.198 44.907 45.100 0.010 0.000 0.693 115 G HN 0.122 nan 8.290 nan 0.000 0.515 116 L N 0.477 121.726 121.223 0.042 0.000 2.331 116 L HA 0.595 4.936 4.340 0.000 0.000 0.268 116 L C -1.520 175.381 176.870 0.051 0.000 1.015 116 L CA -2.594 52.288 54.840 0.069 0.000 0.807 116 L CB 1.080 43.214 42.059 0.125 0.000 1.293 116 L HN -0.090 nan 8.230 nan 0.000 0.451 117 P HA 0.044 nan 4.420 nan 0.000 0.265 117 P C -0.961 176.370 177.300 0.051 0.000 1.193 117 P CA -0.011 63.112 63.100 0.039 0.000 0.765 117 P CB 0.689 32.407 31.700 0.031 0.000 0.823 118 V N 5.559 125.491 119.914 0.029 0.000 2.357 118 V HA 0.271 4.391 4.120 0.000 0.000 0.284 118 V C -2.086 174.023 176.094 0.025 0.000 1.018 118 V CA -2.128 60.187 62.300 0.025 0.000 0.841 118 V CB 1.093 32.912 31.823 -0.007 0.000 0.991 118 V HN 0.480 nan 8.190 nan 0.000 0.437 119 P HA 0.053 nan 4.420 nan 0.000 0.266 119 P C 0.682 177.964 177.300 -0.030 0.000 1.195 119 P CA -0.008 63.130 63.100 0.063 0.000 0.768 119 P CB 0.679 32.447 31.700 0.112 0.000 0.838 120 E N 2.421 122.557 120.200 -0.107 0.000 2.250 120 E HA -0.086 4.264 4.350 0.000 0.000 0.192 120 E C -0.081 176.271 176.600 -0.413 0.000 0.986 120 E CA 1.401 57.639 56.400 -0.269 0.000 0.849 120 E CB -0.246 29.258 29.700 -0.327 0.000 0.797 120 E HN 0.541 nan 8.360 nan 0.000 0.482 121 H N 0.440 119.406 119.070 -0.174 0.000 2.476 121 H HA 0.604 5.160 4.556 0.001 0.000 0.328 121 H C -0.062 175.278 175.328 0.018 0.000 1.073 121 H CA -0.078 55.900 56.048 -0.118 0.000 1.229 121 H CB 1.706 31.229 29.762 -0.399 0.000 1.432 121 H HN 0.171 nan 8.280 nan 0.000 0.477 122 G N 2.197 111.085 108.800 0.146 0.000 2.489 122 G HA2 0.559 4.519 3.960 0.000 0.000 0.327 122 G HA3 0.559 4.519 3.960 0.000 0.000 0.327 122 G C -1.254 173.776 174.900 0.216 0.000 1.189 122 G CA -0.678 44.479 45.100 0.095 0.000 0.962 122 G HN 0.488 nan 8.290 nan 0.000 0.486 123 F N -1.575 118.419 119.950 0.072 0.000 2.613 123 F HA 0.637 5.164 4.527 0.001 0.000 0.310 123 F C 0.743 176.562 175.800 0.033 0.000 1.085 123 F CA -0.549 57.490 58.000 0.064 0.000 0.945 123 F CB 1.465 40.510 39.000 0.075 0.000 1.298 123 F HN 0.525 nan 8.300 nan 0.000 0.455 124 T N -3.227 111.467 114.554 0.235 0.000 3.033 124 T HA 0.161 4.512 4.350 0.000 0.000 0.248 124 T C 0.602 175.468 174.700 0.276 0.000 1.040 124 T CA 1.091 63.250 62.100 0.097 0.000 1.133 124 T CB 0.039 68.950 68.868 0.070 0.000 0.895 124 T HN 0.673 nan 8.240 nan 0.000 0.465 125 D N 1.141 121.799 120.400 0.429 0.000 2.929 125 D HA 0.216 4.856 4.640 0.000 0.000 0.291 125 D C 0.666 177.240 176.300 0.457 0.000 1.086 125 D CA 0.823 55.079 54.000 0.428 0.000 0.971 125 D CB 1.357 42.317 40.800 0.266 0.000 1.275 125 D HN 0.532 nan 8.370 nan 0.000 0.469 126 S N -0.302 115.537 115.700 0.231 0.000 2.615 126 S HA 0.661 5.131 4.470 0.000 0.000 0.269 126 S C -1.532 172.773 174.600 -0.493 0.000 1.161 126 S CA -0.854 57.215 58.200 -0.219 0.000 0.817 126 S CB 2.733 65.847 63.200 -0.142 0.000 1.131 126 S HN 0.057 nan 8.310 nan 0.000 0.467 127 L N 0.509 121.267 121.223 -0.774 0.000 2.666 127 L HA 0.634 4.974 4.340 0.000 0.000 0.259 127 L C -1.243 175.330 176.870 -0.495 0.000 0.919 127 L CA 0.156 54.652 54.840 -0.572 0.000 0.927 127 L CB 2.080 43.738 42.059 -0.668 0.000 1.423 127 L HN 0.941 nan 8.230 nan 0.000 0.426 128 T N 3.777 118.142 114.554 -0.315 0.000 2.767 128 T HA 0.661 5.012 4.350 0.000 0.000 0.284 128 T C -0.611 173.919 174.700 -0.282 0.000 0.973 128 T CA -0.301 61.641 62.100 -0.264 0.000 0.996 128 T CB 1.317 70.089 68.868 -0.161 0.000 0.927 128 T HN 0.360 nan 8.240 nan 0.000 0.456 129 V N 3.117 122.836 119.914 -0.326 0.000 2.435 129 V HA 0.507 4.627 4.120 0.000 0.000 0.290 129 V C 0.268 176.206 176.094 -0.260 0.000 1.030 129 V CA -0.650 61.403 62.300 -0.412 0.000 0.881 129 V CB 1.954 33.404 31.823 -0.622 0.000 0.983 129 V HN 0.883 nan 8.190 nan 0.000 0.445 130 S N 4.351 119.922 115.700 -0.215 0.000 2.457 130 S HA 0.551 5.021 4.470 0.000 0.000 0.289 130 S C -0.640 173.895 174.600 -0.109 0.000 1.163 130 S CA -0.496 57.623 58.200 -0.135 0.000 1.078 130 S CB 0.755 63.897 63.200 -0.098 0.000 0.987 130 S HN 0.575 nan 8.310 nan 0.000 0.482 131 L N 5.596 126.768 121.223 -0.086 0.000 2.417 131 L HA 0.449 4.789 4.340 0.000 0.000 0.258 131 L C 0.018 176.863 176.870 -0.042 0.000 1.088 131 L CA 0.393 55.200 54.840 -0.055 0.000 0.975 131 L CB -0.055 41.975 42.059 -0.048 0.000 1.341 131 L HN 0.841 nan 8.230 nan 0.000 0.431 132 D N 3.578 123.959 120.400 -0.032 0.000 2.708 132 D HA -0.195 4.445 4.640 0.000 0.000 0.236 132 D C 1.156 177.436 176.300 -0.032 0.000 1.146 132 D CA 1.615 55.600 54.000 -0.024 0.000 0.662 132 D CB -0.909 39.882 40.800 -0.015 0.000 1.059 132 D HN 1.077 nan 8.370 nan 0.000 0.428 133 G N -0.767 108.008 108.800 -0.041 0.000 2.279 133 G HA2 -0.339 3.621 3.960 0.000 0.000 0.223 133 G HA3 -0.339 3.621 3.960 0.000 0.000 0.223 133 G C 0.524 175.392 174.900 -0.053 0.000 1.015 133 G CA 0.240 45.315 45.100 -0.042 0.000 0.621 133 G HN 0.572 nan 8.290 nan 0.000 0.506 134 M N 3.868 123.433 119.600 -0.060 0.000 2.184 134 M HA 0.449 4.929 4.480 0.000 0.000 0.351 134 M C -2.157 174.091 176.300 -0.087 0.000 1.395 134 M CA -1.654 53.603 55.300 -0.072 0.000 1.117 134 M CB 0.986 33.542 32.600 -0.072 0.000 1.708 134 M HN 0.109 nan 8.290 nan 0.000 0.468 135 P HA 0.303 nan 4.420 nan 0.000 0.285 135 P C -1.610 175.617 177.300 -0.122 0.000 1.259 135 P CA -0.217 62.821 63.100 -0.104 0.000 0.794 135 P CB 0.671 32.323 31.700 -0.080 0.000 0.940 136 L N 3.183 124.324 121.223 -0.136 0.000 2.319 136 L HA 0.430 4.771 4.340 0.000 0.000 0.281 136 L C 0.510 177.295 176.870 -0.141 0.000 1.005 136 L CA -0.442 54.321 54.840 -0.128 0.000 0.828 136 L CB 1.367 43.346 42.059 -0.133 0.000 1.227 136 L HN 0.201 nan 8.230 nan 0.000 0.415 137 Q N 2.919 122.672 119.800 -0.079 0.000 2.347 137 Q HA 0.392 4.732 4.340 0.000 0.000 0.262 137 Q C -1.133 174.736 176.000 -0.219 0.000 0.980 137 Q CA -0.585 55.125 55.803 -0.156 0.000 0.867 137 Q CB 2.228 31.006 28.738 0.067 0.000 1.242 137 Q HN 0.637 nan 8.270 nan 0.000 0.453 138 C N 3.336 122.370 119.300 -0.443 0.000 2.307 138 C HA 0.528 4.989 4.460 0.000 0.000 0.340 138 C C -0.587 174.054 174.990 -0.581 0.000 1.275 138 C CA -0.592 58.207 59.018 -0.365 0.000 1.811 138 C CB -0.809 26.650 27.740 -0.468 0.000 2.372 138 C HN 0.661 nan 8.230 nan 0.000 0.531 139 Y N 0.917 121.310 120.300 0.154 0.000 2.477 139 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 139 Y C -0.356 175.776 175.900 0.387 0.000 0.981 139 Y CA -0.810 57.433 58.100 0.239 0.000 1.033 139 Y CB 1.066 39.672 38.460 0.242 0.000 1.245 139 Y HN 0.663 nan 8.280 nan 0.000 0.455 140 Y N 4.000 124.586 120.300 0.476 0.000 2.369 140 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 140 Y C -0.568 175.470 175.900 0.230 0.000 0.961 140 Y CA -0.950 57.338 58.100 0.313 0.000 1.186 140 Y CB 0.570 39.180 38.460 0.250 0.000 1.139 140 Y HN 0.702 nan 8.280 nan 0.000 0.494 141 L N 5.848 126.852 121.223 -0.365 0.000 2.693 141 L HA 0.551 4.892 4.340 0.000 0.000 0.235 141 L C 0.787 177.372 176.870 -0.475 0.000 1.127 141 L CA 0.371 55.024 54.840 -0.311 0.000 0.914 141 L CB -0.128 41.863 42.059 -0.113 0.000 1.193 141 L HN 0.915 nan 8.230 nan 0.000 0.502 142 G N -0.784 107.418 108.800 -0.996 0.000 2.355 142 G HA2 0.147 4.107 3.960 0.000 0.000 0.619 142 G HA3 0.147 4.107 3.960 0.000 0.000 0.619 142 G C -0.340 174.348 174.900 -0.354 0.000 1.337 142 G CA -0.684 44.065 45.100 -0.586 0.000 0.993 142 G HN 0.131 nan 8.290 nan 0.000 0.599 143 G N -1.010 107.742 108.800 -0.080 0.000 2.636 143 G HA2 0.753 4.714 3.960 0.000 0.000 0.246 143 G HA3 0.753 4.714 3.960 0.000 0.000 0.246 143 G C 0.822 175.610 174.900 -0.187 0.000 1.216 143 G CA 1.036 46.103 45.100 -0.054 0.000 0.854 143 G HN 2.023 nan 8.290 nan 0.000 0.572 144 G N -1.068 107.489 108.800 -0.405 0.000 3.218 144 G HA2 0.178 4.139 3.960 0.000 0.000 0.143 144 G HA3 0.178 4.139 3.960 0.000 0.000 0.143 144 G C 0.832 174.872 174.900 -1.434 0.000 1.220 144 G CA 0.783 45.272 45.100 -1.019 0.000 1.382 144 G HN 0.805 nan 8.290 nan 0.000 0.682 145 H N 0.979 118.920 119.070 -1.881 0.000 2.390 145 H HA 0.393 4.949 4.556 0.000 0.000 0.298 145 H C 0.921 175.839 175.328 -0.683 0.000 1.106 145 H CA 2.360 57.611 56.048 -1.329 0.000 1.297 145 H CB -0.106 29.190 29.762 -0.777 0.000 1.375 145 H HN 0.630 nan 8.280 nan 0.000 0.509 146 A N -0.994 121.382 122.820 -0.740 0.000 2.454 146 A HA 0.396 4.716 4.320 0.000 0.000 0.302 146 A C 1.311 178.745 177.584 -0.249 0.000 1.079 146 A CA -0.124 51.593 52.037 -0.532 0.000 0.731 146 A CB 0.751 19.377 19.000 -0.624 0.000 1.299 146 A HN 0.484 nan 8.150 nan 0.000 0.413 147 T N -1.607 112.903 114.554 -0.073 0.000 2.962 147 T HA -0.117 4.233 4.350 0.000 0.000 0.270 147 T C 0.599 175.360 174.700 0.102 0.000 1.088 147 T CA 1.802 63.910 62.100 0.014 0.000 1.127 147 T CB -0.295 68.593 68.868 0.033 0.000 0.883 147 T HN 0.709 nan 8.240 nan 0.000 0.493 148 D N 1.311 121.763 120.400 0.085 0.000 2.431 148 D HA -0.010 4.630 4.640 0.000 0.000 0.213 148 D C 0.150 176.552 176.300 0.171 0.000 1.130 148 D CA -0.602 53.438 54.000 0.067 0.000 0.834 148 D CB -0.922 39.900 40.800 0.037 0.000 0.985 148 D HN 0.724 nan 8.370 nan 0.000 0.504 149 N N 1.587 120.360 118.700 0.123 0.000 2.412 149 N HA 0.094 4.834 4.740 0.000 0.000 0.254 149 N C 0.555 176.187 175.510 0.204 0.000 1.232 149 N CA -0.089 53.006 53.050 0.075 0.000 0.880 149 N CB 1.024 39.412 38.487 -0.165 0.000 1.076 149 N HN 0.270 nan 8.380 nan 0.000 0.458 150 I N -1.785 118.908 120.570 0.205 0.000 3.436 150 I HA 0.725 4.895 4.170 0.000 0.000 0.296 150 I C -0.259 175.953 176.117 0.159 0.000 1.143 150 I CA -1.364 60.099 61.300 0.272 0.000 1.009 150 I CB 1.672 39.891 38.000 0.365 0.000 1.301 150 I HN 0.418 nan 8.210 nan 0.000 0.503 151 V N -0.242 119.791 119.914 0.199 0.000 3.040 151 V HA 0.786 4.906 4.120 0.000 0.000 0.312 151 V C -0.797 175.399 176.094 0.170 0.000 1.115 151 V CA -0.746 61.620 62.300 0.109 0.000 0.998 151 V CB 1.611 33.465 31.823 0.051 0.000 1.042 151 V HN 0.631 nan 8.190 nan 0.000 0.433 152 V N 2.770 122.772 119.914 0.147 0.000 2.483 152 V HA 0.427 4.547 4.120 0.000 0.000 0.297 152 V C -0.760 175.429 176.094 0.158 0.000 1.027 152 V CA -0.319 62.076 62.300 0.158 0.000 0.855 152 V CB 1.751 33.676 31.823 0.169 0.000 0.995 152 V HN 1.065 nan 8.190 nan 0.000 0.424 153 W N 6.542 127.792 121.300 -0.083 0.000 2.433 153 W HA 0.654 5.314 4.660 0.000 0.000 0.315 153 W C -1.503 175.003 176.519 -0.022 0.000 1.087 153 W CA -0.997 56.271 57.345 -0.128 0.000 1.205 153 W CB 1.580 31.027 29.460 -0.021 0.000 1.288 153 W HN 0.450 nan 8.180 nan 0.000 0.504 154 L N 9.446 130.357 121.223 -0.521 0.000 2.371 154 L HA 0.224 4.564 4.340 0.000 0.000 0.262 154 L C -1.200 175.077 176.870 -0.987 0.000 1.054 154 L CA -1.746 52.771 54.840 -0.538 0.000 0.924 154 L CB 1.158 43.022 42.059 -0.325 0.000 1.295 154 L HN 0.284 nan 8.230 nan 0.000 0.441 155 P HA -0.181 nan 4.420 nan 0.000 0.218 155 P C 1.365 178.418 177.300 -0.412 0.000 1.148 155 P CA 1.454 64.082 63.100 -0.786 0.000 0.822 155 P CB 0.011 31.567 31.700 -0.240 0.000 0.784 156 T N -3.673 110.705 114.554 -0.293 0.000 3.055 156 T HA 0.012 4.362 4.350 0.000 0.000 0.265 156 T C 1.426 176.019 174.700 -0.178 0.000 1.111 156 T CA 0.783 62.776 62.100 -0.179 0.000 1.118 156 T CB -0.355 68.437 68.868 -0.128 0.000 0.909 156 T HN 0.061 nan 8.240 nan 0.000 0.501 157 E N 0.955 121.001 120.200 -0.256 0.000 2.465 157 E HA 0.187 4.537 4.350 0.000 0.000 0.209 157 E C 0.162 176.650 176.600 -0.187 0.000 0.951 157 E CA -0.071 56.218 56.400 -0.185 0.000 0.997 157 E CB -0.101 29.493 29.700 -0.176 0.000 1.025 157 E HN 0.631 nan 8.360 nan 0.000 0.500 158 N N 0.615 119.097 118.700 -0.364 0.000 2.758 158 N HA -0.170 4.570 4.740 0.000 0.000 0.248 158 N C -0.958 174.511 175.510 -0.068 0.000 1.076 158 N CA 0.406 53.289 53.050 -0.277 0.000 0.696 158 N CB -1.137 37.367 38.487 0.027 0.000 0.979 158 N HN 0.189 nan 8.380 nan 0.000 0.550 159 I N 0.495 120.938 120.570 -0.210 0.000 2.433 159 I HA 0.452 4.622 4.170 0.000 0.000 0.292 159 I C -0.559 175.634 176.117 0.126 0.000 1.001 159 I CA -0.991 60.340 61.300 0.053 0.000 1.119 159 I CB 1.695 39.697 38.000 0.002 0.000 1.289 159 I HN -0.047 nan 8.210 nan 0.000 0.438 160 L N 6.931 128.325 121.223 0.285 0.000 2.333 160 L HA 0.503 4.843 4.340 0.000 0.000 0.280 160 L C -1.251 175.740 176.870 0.202 0.000 1.004 160 L CA -0.268 54.723 54.840 0.251 0.000 0.820 160 L CB 1.464 43.609 42.059 0.143 0.000 1.247 160 L HN 0.389 nan 8.230 nan 0.000 0.416 161 F N 4.688 124.646 119.950 0.013 0.000 2.335 161 F HA 0.544 5.071 4.527 0.000 0.000 0.365 161 F C 1.031 176.834 175.800 0.004 0.000 1.122 161 F CA -0.616 57.383 58.000 -0.002 0.000 1.151 161 F CB 1.137 40.126 39.000 -0.018 0.000 1.282 161 F HN 0.605 nan 8.300 nan 0.000 0.513 162 G N 3.370 111.963 108.800 -0.344 0.000 2.494 162 G HA2 0.337 4.297 3.960 0.000 0.000 0.216 162 G HA3 0.337 4.297 3.960 0.000 0.000 0.216 162 G C 0.876 175.453 174.900 -0.538 0.000 1.140 162 G CA 0.485 45.398 45.100 -0.312 0.000 0.801 162 G HN 1.314 nan 8.290 nan 0.000 0.536 163 G N -1.161 107.026 108.800 -1.021 0.000 2.693 163 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 163 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 163 G C 0.941 175.622 174.900 -0.364 0.000 1.354 163 G CA -0.104 44.517 45.100 -0.799 0.000 0.873 163 G HN 0.626 nan 8.290 nan 0.000 0.562 164 C N 0.692 119.830 119.300 -0.269 0.000 2.422 164 C HA 0.009 4.469 4.460 0.000 0.000 0.286 164 C C 3.033 177.876 174.990 -0.245 0.000 1.412 164 C CA 2.000 60.819 59.018 -0.331 0.000 1.786 164 C CB -1.895 25.445 27.740 -0.667 0.000 1.835 164 C HN 0.715 nan 8.230 nan 0.000 0.533 165 M N -0.785 118.712 119.600 -0.172 0.000 2.549 165 M HA 0.093 4.573 4.480 0.000 0.000 0.260 165 M C 0.204 176.682 176.300 0.296 0.000 1.076 165 M CA 1.703 56.996 55.300 -0.011 0.000 1.090 165 M CB -0.296 32.233 32.600 -0.118 0.000 1.418 165 M HN 0.194 nan 8.290 nan 0.000 0.486 166 L N 2.049 123.343 121.223 0.118 0.000 2.329 166 L HA 0.568 4.908 4.340 0.000 0.000 0.279 166 L C -0.360 176.581 176.870 0.117 0.000 1.014 166 L CA -1.034 53.884 54.840 0.130 0.000 0.814 166 L CB 1.472 43.565 42.059 0.058 0.000 1.257 166 L HN 0.033 nan 8.230 nan 0.000 0.424 167 K N 2.231 122.711 120.400 0.135 0.000 2.123 167 K HA 0.290 4.610 4.320 0.000 0.000 0.259 167 K C -0.584 176.135 176.600 0.198 0.000 0.960 167 K CA -0.656 55.719 56.287 0.146 0.000 0.872 167 K CB 1.820 34.380 32.500 0.101 0.000 1.079 167 K HN 0.622 nan 8.250 nan 0.000 0.440 168 D N 0.663 121.157 120.400 0.156 0.000 2.377 168 D HA 0.027 4.667 4.640 0.000 0.000 0.245 168 D C 0.206 176.529 176.300 0.037 0.000 1.196 168 D CA -0.336 53.720 54.000 0.094 0.000 0.962 168 D CB 0.752 41.585 40.800 0.055 0.000 1.127 168 D HN 0.198 nan 8.370 nan 0.000 0.471 169 N N -0.307 118.311 118.700 -0.136 0.000 2.512 169 N HA -0.100 4.641 4.740 0.000 0.000 0.183 169 N C 1.256 176.601 175.510 -0.276 0.000 1.073 169 N CA 0.647 53.447 53.050 -0.417 0.000 0.911 169 N CB 0.087 38.400 38.487 -0.290 0.000 0.964 169 N HN 0.509 nan 8.380 nan 0.000 0.447 170 Q N -0.671 119.075 119.800 -0.090 0.000 2.408 170 Q HA 0.112 4.452 4.340 0.000 0.000 0.205 170 Q C -0.118 175.908 176.000 0.045 0.000 0.919 170 Q CA 0.332 56.119 55.803 -0.027 0.000 0.932 170 Q CB 0.503 29.231 28.738 -0.017 0.000 1.058 170 Q HN 0.076 nan 8.270 nan 0.000 0.517 171 T N 0.938 115.559 114.554 0.112 0.000 2.780 171 T HA 0.117 4.468 4.350 0.000 0.000 0.294 171 T C 0.994 175.818 174.700 0.206 0.000 0.949 171 T CA 0.079 62.270 62.100 0.151 0.000 1.074 171 T CB 1.273 70.226 68.868 0.142 0.000 0.910 171 T HN 0.273 nan 8.240 nan 0.000 0.501 172 T N -0.942 113.677 114.554 0.108 0.000 3.003 172 T HA 0.281 4.631 4.350 0.000 0.000 0.261 172 T C 0.824 175.531 174.700 0.013 0.000 1.003 172 T CA -0.401 61.744 62.100 0.074 0.000 0.917 172 T CB 0.419 69.327 68.868 0.067 0.000 1.084 172 T HN 0.424 nan 8.240 nan 0.000 0.522 173 S N -0.031 115.678 115.700 0.014 0.000 2.578 173 S HA 0.587 5.057 4.470 0.000 0.000 0.301 173 S C 0.855 175.427 174.600 -0.047 0.000 1.091 173 S CA -0.940 57.257 58.200 -0.006 0.000 1.032 173 S CB 1.374 64.596 63.200 0.038 0.000 1.064 173 S HN 0.324 nan 8.310 nan 0.000 0.508 174 I N 3.337 123.833 120.570 -0.124 0.000 2.614 174 I HA 0.136 4.306 4.170 0.000 0.000 0.258 174 I C 1.268 177.391 176.117 0.009 0.000 1.189 174 I CA 1.520 62.712 61.300 -0.182 0.000 1.462 174 I CB -0.747 36.975 38.000 -0.464 0.000 1.092 174 I HN 1.056 nan 8.210 nan 0.000 0.442 175 G N 0.861 109.693 108.800 0.053 0.000 2.525 175 G HA2 -0.385 3.575 3.960 0.000 0.000 0.248 175 G HA3 -0.385 3.575 3.960 0.000 0.000 0.248 175 G C -0.107 174.925 174.900 0.221 0.000 1.238 175 G CA 0.136 45.337 45.100 0.168 0.000 0.926 175 G HN 0.501 nan 8.290 nan 0.000 0.574 176 N N 1.480 120.314 118.700 0.225 0.000 2.416 176 N HA 0.343 5.083 4.740 0.000 0.000 0.271 176 N C 1.079 176.675 175.510 0.144 0.000 1.245 176 N CA 0.501 53.676 53.050 0.209 0.000 0.940 176 N CB -0.298 38.143 38.487 -0.077 0.000 1.175 176 N HN 1.016 nan 8.380 nan 0.000 0.483 177 I N 0.697 121.343 120.570 0.128 0.000 3.654 177 I HA 0.233 4.403 4.170 0.000 0.000 0.337 177 I C 1.026 177.183 176.117 0.066 0.000 1.568 177 I CA -0.410 60.940 61.300 0.082 0.000 1.115 177 I CB -0.003 38.065 38.000 0.112 0.000 1.300 177 I HN 0.326 nan 8.210 nan 0.000 0.471 178 S N -0.325 115.419 115.700 0.074 0.000 2.447 178 S HA -0.046 4.424 4.470 0.000 0.000 0.233 178 S C 0.891 175.556 174.600 0.108 0.000 1.006 178 S CA 0.954 59.214 58.200 0.100 0.000 0.957 178 S CB -0.247 63.024 63.200 0.117 0.000 0.773 178 S HN 0.577 nan 8.310 nan 0.000 0.507 179 D N 1.124 121.568 120.400 0.073 0.000 2.535 179 D HA 0.472 5.112 4.640 0.000 0.000 0.229 179 D C 0.272 176.539 176.300 -0.055 0.000 1.238 179 D CA 0.053 54.115 54.000 0.103 0.000 0.824 179 D CB 0.893 41.858 40.800 0.274 0.000 1.045 179 D HN 0.490 nan 8.370 nan 0.000 0.500 180 A N 0.640 123.394 122.820 -0.109 0.000 2.287 180 A HA 0.312 4.632 4.320 0.000 0.000 0.273 180 A C 0.028 177.587 177.584 -0.042 0.000 1.091 180 A CA -0.203 51.727 52.037 -0.178 0.000 0.817 180 A CB 0.876 19.820 19.000 -0.094 0.000 1.069 180 A HN -0.098 nan 8.150 nan 0.000 0.492 181 D N 1.864 122.234 120.400 -0.051 0.000 2.483 181 D HA 0.322 4.962 4.640 0.000 0.000 0.281 181 D C 1.020 177.415 176.300 0.158 0.000 1.174 181 D CA -0.327 53.700 54.000 0.045 0.000 0.938 181 D CB 0.640 41.450 40.800 0.017 0.000 1.002 181 D HN 0.084 nan 8.370 nan 0.000 0.501 182 V N 2.036 122.093 119.914 0.240 0.000 2.392 182 V HA -0.256 3.864 4.120 0.000 0.000 0.249 182 V C 2.643 178.899 176.094 0.269 0.000 1.059 182 V CA 2.449 64.964 62.300 0.358 0.000 1.051 182 V CB -1.009 31.001 31.823 0.312 0.000 0.658 182 V HN 0.653 nan 8.190 nan 0.000 0.455 183 T N -1.648 113.014 114.554 0.180 0.000 3.023 183 T HA 0.070 4.421 4.350 0.000 0.000 0.266 183 T C 1.687 176.463 174.700 0.127 0.000 1.093 183 T CA 1.193 63.371 62.100 0.131 0.000 1.129 183 T CB -0.108 68.815 68.868 0.092 0.000 0.899 183 T HN 0.472 nan 8.240 nan 0.000 0.491 184 A N -0.183 122.721 122.820 0.140 0.000 2.095 184 A HA 0.250 4.570 4.320 0.000 0.000 0.212 184 A C 1.925 179.618 177.584 0.182 0.000 1.162 184 A CA 0.182 52.287 52.037 0.114 0.000 0.753 184 A CB -0.994 18.046 19.000 0.067 0.000 0.840 184 A HN 0.586 nan 8.150 nan 0.000 0.468 185 W N 2.184 123.486 121.300 0.003 0.000 2.302 185 W HA -0.135 4.525 4.660 0.000 0.000 0.320 185 W C -1.301 175.212 176.519 -0.011 0.000 1.241 185 W CA 2.449 59.791 57.345 -0.005 0.000 1.264 185 W CB -1.677 27.785 29.460 0.003 0.000 1.154 185 W HN 0.271 nan 8.180 nan 0.000 0.483 186 P HA -0.188 nan 4.420 nan 0.000 0.216 186 P C 1.618 178.957 177.300 0.065 0.000 1.150 186 P CA 2.251 65.384 63.100 0.054 0.000 0.837 186 P CB -0.116 31.590 31.700 0.011 0.000 0.786 187 K N -0.671 119.773 120.400 0.073 0.000 2.025 187 K HA -0.023 4.297 4.320 0.000 0.000 0.207 187 K C 2.127 178.745 176.600 0.030 0.000 1.049 187 K CA 1.459 57.768 56.287 0.036 0.000 0.933 187 K CB -1.728 30.788 32.500 0.026 0.000 0.714 187 K HN 0.151 nan 8.250 nan 0.000 0.438 188 T N 2.566 117.154 114.554 0.057 0.000 2.759 188 T HA -0.087 4.264 4.350 0.000 0.000 0.269 188 T C 2.025 176.756 174.700 0.052 0.000 1.042 188 T CA 1.079 63.195 62.100 0.027 0.000 1.140 188 T CB -0.215 68.666 68.868 0.022 0.000 0.864 188 T HN 0.090 nan 8.240 nan 0.000 0.455 189 L N 0.736 122.023 121.223 0.108 0.000 2.093 189 L HA -0.091 4.249 4.340 0.000 0.000 0.208 189 L C 2.476 179.363 176.870 0.028 0.000 1.085 189 L CA 1.056 55.948 54.840 0.087 0.000 0.755 189 L CB -0.536 41.577 42.059 0.089 0.000 0.904 189 L HN 0.130 nan 8.230 nan 0.000 0.435 190 D N 0.333 120.738 120.400 0.008 0.000 2.144 190 D HA -0.145 4.495 4.640 0.000 0.000 0.200 190 D C 2.188 178.457 176.300 -0.053 0.000 0.978 190 D CA 1.135 55.122 54.000 -0.022 0.000 0.833 190 D CB 0.046 40.832 40.800 -0.024 0.000 0.961 190 D HN 0.304 nan 8.370 nan 0.000 0.470 191 K N 0.194 120.559 120.400 -0.058 0.000 2.103 191 K HA -0.018 4.302 4.320 0.000 0.000 0.204 191 K C 2.170 178.682 176.600 -0.148 0.000 1.052 191 K CA 0.374 56.592 56.287 -0.114 0.000 0.945 191 K CB 0.082 32.516 32.500 -0.110 0.000 0.722 191 K HN -0.033 nan 8.250 nan 0.000 0.443 192 V N 2.069 121.953 119.914 -0.050 0.000 2.343 192 V HA -0.270 3.850 4.120 0.000 0.000 0.247 192 V C 2.367 178.459 176.094 -0.004 0.000 1.051 192 V CA 1.766 64.093 62.300 0.045 0.000 1.036 192 V CB -0.372 31.527 31.823 0.127 0.000 0.654 192 V HN 0.321 nan 8.190 nan 0.000 0.451 193 K N 0.478 120.861 120.400 -0.028 0.000 2.057 193 K HA -0.149 4.172 4.320 0.000 0.000 0.207 193 K C 2.117 178.647 176.600 -0.117 0.000 1.049 193 K CA 1.619 57.880 56.287 -0.044 0.000 0.931 193 K CB -0.356 32.126 32.500 -0.030 0.000 0.714 193 K HN 0.409 nan 8.250 nan 0.000 0.440 194 A N 0.863 123.587 122.820 -0.161 0.000 1.968 194 A HA -0.101 4.219 4.320 0.000 0.000 0.217 194 A C 1.945 179.326 177.584 -0.338 0.000 1.169 194 A CA 1.366 53.281 52.037 -0.203 0.000 0.638 194 A CB -0.268 18.622 19.000 -0.183 0.000 0.812 194 A HN 0.289 nan 8.150 nan 0.000 0.446 195 K N -1.873 118.195 120.400 -0.554 0.000 2.243 195 K HA 0.053 4.374 4.320 0.000 0.000 0.201 195 K C -0.707 175.138 176.600 -1.258 0.000 1.051 195 K CA 0.602 56.295 56.287 -0.990 0.000 0.970 195 K CB 0.070 31.683 32.500 -1.479 0.000 0.755 195 K HN 0.469 nan 8.250 nan 0.000 0.465 196 F N 0.452 120.131 119.950 -0.452 0.000 2.577 196 F HA 0.252 4.779 4.527 -0.000 0.000 0.342 196 F C -1.851 173.736 175.800 -0.355 0.000 1.479 196 F CA -2.056 55.557 58.000 -0.646 0.000 1.110 196 F CB 1.137 39.659 39.000 -0.797 0.000 1.306 196 F HN -0.071 nan 8.300 nan 0.000 0.554 197 P HA -0.124 nan 4.420 nan 0.000 0.222 197 P C 1.173 178.483 177.300 0.016 0.000 1.147 197 P CA 1.170 64.241 63.100 -0.049 0.000 0.790 197 P CB 0.245 31.905 31.700 -0.066 0.000 0.780 198 S N -1.431 114.306 115.700 0.061 0.000 2.634 198 S HA 0.394 4.864 4.470 0.000 0.000 0.221 198 S C 0.980 175.745 174.600 0.274 0.000 0.952 198 S CA -0.473 57.820 58.200 0.156 0.000 0.930 198 S CB -0.772 62.556 63.200 0.213 0.000 0.780 198 S HN 0.185 nan 8.310 nan 0.000 0.498 199 A N 1.980 124.969 122.820 0.282 0.000 2.520 199 A HA 0.374 4.695 4.320 0.000 0.000 0.245 199 A C 1.263 178.947 177.584 0.167 0.000 1.072 199 A CA -0.505 51.762 52.037 0.383 0.000 0.761 199 A CB 0.198 19.379 19.000 0.302 0.000 1.004 199 A HN 0.655 nan 8.150 nan 0.000 0.499 200 R N 1.051 121.596 120.500 0.074 0.000 2.140 200 R HA 0.083 4.423 4.340 0.000 0.000 0.213 200 R C -0.704 175.410 176.300 -0.309 0.000 1.059 200 R CA 0.836 56.837 56.100 -0.166 0.000 1.000 200 R CB 0.100 30.198 30.300 -0.337 0.000 0.910 200 R HN 0.713 nan 8.270 nan 0.000 0.455 201 Y N -0.109 120.256 120.300 0.109 0.000 2.425 201 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 201 Y C -0.545 175.434 175.900 0.133 0.000 0.969 201 Y CA -1.220 56.948 58.100 0.113 0.000 1.052 201 Y CB 2.314 40.786 38.460 0.019 0.000 1.215 201 Y HN -0.342 nan 8.280 nan 0.000 0.451 202 V N 4.487 124.597 119.914 0.328 0.000 2.483 202 V HA 0.473 4.594 4.120 0.000 0.000 0.297 202 V C -0.833 175.405 176.094 0.239 0.000 1.027 202 V CA -0.915 61.522 62.300 0.229 0.000 0.855 202 V CB 1.703 33.625 31.823 0.166 0.000 0.995 202 V HN 0.519 nan 8.190 nan 0.000 0.424 203 V N 8.106 128.150 119.914 0.217 0.000 2.370 203 V HA 0.473 4.593 4.120 0.000 0.000 0.283 203 V C -1.936 174.224 176.094 0.109 0.000 1.023 203 V CA -1.519 60.926 62.300 0.242 0.000 0.857 203 V CB 1.785 33.795 31.823 0.311 0.000 0.985 203 V HN 0.707 nan 8.190 nan 0.000 0.443 204 P HA 0.270 nan 4.420 nan 0.000 0.284 204 P C 0.870 178.119 177.300 -0.085 0.000 1.292 204 P CA -0.258 62.819 63.100 -0.037 0.000 0.800 204 P CB 1.480 33.203 31.700 0.038 0.000 1.188 205 G N -1.166 107.520 108.800 -0.190 0.000 2.421 205 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 205 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 205 G C 0.436 174.963 174.900 -0.622 0.000 1.143 205 G CA 0.675 45.565 45.100 -0.350 0.000 0.784 205 G HN 0.597 nan 8.290 nan 0.000 0.541 206 H N -1.118 117.946 119.070 -0.010 0.000 2.865 206 H HA 0.502 5.059 4.556 0.001 0.000 0.362 206 H C 0.487 175.824 175.328 0.016 0.000 1.114 206 H CA -0.194 55.853 56.048 -0.002 0.000 1.208 206 H CB 1.603 31.351 29.762 -0.023 0.000 1.727 206 H HN 0.527 nan 8.280 nan 0.000 0.534 207 G N 2.276 111.148 108.800 0.121 0.000 2.631 207 G HA2 -0.231 3.729 3.960 0.000 0.000 0.504 207 G HA3 -0.231 3.729 3.960 0.000 0.000 0.504 207 G C -0.864 174.061 174.900 0.041 0.000 1.306 207 G CA -1.051 44.092 45.100 0.072 0.000 0.897 207 G HN 0.571 nan 8.290 nan 0.000 0.520 208 N N 0.317 119.009 118.700 -0.013 0.000 2.518 208 N HA 0.454 5.194 4.740 0.000 0.000 0.266 208 N C 0.532 176.001 175.510 -0.067 0.000 1.196 208 N CA 0.460 53.449 53.050 -0.102 0.000 0.947 208 N CB 0.314 38.675 38.487 -0.210 0.000 1.098 208 N HN 0.658 nan 8.380 nan 0.000 0.450 209 Y N -0.870 119.448 120.300 0.030 0.000 2.296 209 Y HA 0.643 5.193 4.550 0.001 0.000 0.343 209 Y C 1.038 176.992 175.900 0.090 0.000 1.292 209 Y CA -0.769 57.368 58.100 0.061 0.000 1.490 209 Y CB 0.160 38.650 38.460 0.050 0.000 1.359 209 Y HN 0.537 nan 8.280 nan 0.000 0.599 210 G N -1.012 107.957 108.800 0.282 0.000 2.694 210 G HA2 0.520 4.480 3.960 0.000 0.000 0.246 210 G HA3 0.520 4.480 3.960 0.000 0.000 0.246 210 G C -0.767 174.287 174.900 0.257 0.000 1.205 210 G CA -0.452 44.761 45.100 0.189 0.000 0.891 210 G HN 1.043 nan 8.290 nan 0.000 0.515 211 G N -1.596 107.283 108.800 0.133 0.000 3.107 211 G HA2 0.493 4.454 3.960 0.000 0.000 0.232 211 G HA3 0.493 4.454 3.960 0.000 0.000 0.232 211 G C 1.224 176.176 174.900 0.087 0.000 1.339 211 G CA 1.145 46.302 45.100 0.096 0.000 1.033 211 G HN 1.309 nan 8.290 nan 0.000 0.567 212 T N -1.042 113.553 114.554 0.067 0.000 3.077 212 T HA -0.103 4.247 4.350 0.000 0.000 0.269 212 T C 1.710 176.443 174.700 0.055 0.000 1.146 212 T CA 1.756 63.894 62.100 0.063 0.000 1.091 212 T CB -0.150 68.748 68.868 0.049 0.000 0.892 212 T HN 0.603 nan 8.240 nan 0.000 0.533 213 E N 2.041 122.270 120.200 0.048 0.000 2.268 213 E HA -0.099 4.251 4.350 0.000 0.000 0.195 213 E C 2.026 178.673 176.600 0.079 0.000 0.995 213 E CA 0.588 57.017 56.400 0.047 0.000 0.836 213 E CB -0.776 28.939 29.700 0.026 0.000 0.763 213 E HN 0.543 nan 8.360 nan 0.000 0.491 214 L N 0.343 121.617 121.223 0.086 0.000 2.131 214 L HA -0.093 4.247 4.340 0.000 0.000 0.210 214 L C 2.638 179.582 176.870 0.124 0.000 1.092 214 L CA 0.934 55.849 54.840 0.124 0.000 0.759 214 L CB -0.549 41.576 42.059 0.111 0.000 0.903 214 L HN 0.075 nan 8.230 nan 0.000 0.435 215 I N 0.056 120.679 120.570 0.087 0.000 2.163 215 I HA -0.256 3.914 4.170 0.000 0.000 0.240 215 I C 2.505 178.648 176.117 0.043 0.000 1.081 215 I CA 1.346 62.685 61.300 0.066 0.000 1.353 215 I CB -0.339 37.695 38.000 0.056 0.000 1.054 215 I HN 0.257 nan 8.210 nan 0.000 0.407 216 E N 0.005 120.233 120.200 0.046 0.000 2.077 216 E HA -0.308 4.043 4.350 0.000 0.000 0.193 216 E C 2.054 178.674 176.600 0.033 0.000 0.989 216 E CA 1.627 58.044 56.400 0.028 0.000 0.800 216 E CB -0.521 29.201 29.700 0.036 0.000 0.746 216 E HN 0.568 nan 8.360 nan 0.000 0.452 217 H N 1.207 120.267 119.070 -0.017 0.000 2.319 217 H HA -0.096 4.460 4.556 0.000 0.000 0.299 217 H C 1.947 177.247 175.328 -0.048 0.000 1.092 217 H CA 2.340 58.374 56.048 -0.024 0.000 1.302 217 H CB -0.291 29.463 29.762 -0.012 0.000 1.373 217 H HN -0.001 nan 8.280 nan 0.000 0.497 218 T N 0.309 114.771 114.554 -0.154 0.000 2.777 218 T HA -0.119 4.231 4.350 0.000 0.000 0.266 218 T C 1.945 176.461 174.700 -0.305 0.000 1.040 218 T CA 1.405 63.348 62.100 -0.261 0.000 1.141 218 T CB -0.161 68.660 68.868 -0.077 0.000 0.868 218 T HN 0.312 nan 8.240 nan 0.000 0.444 219 K N 0.751 121.037 120.400 -0.189 0.000 2.103 219 K HA -0.163 4.157 4.320 0.000 0.000 0.207 219 K C 2.472 178.964 176.600 -0.179 0.000 1.048 219 K CA 1.331 57.511 56.287 -0.178 0.000 0.930 219 K CB -0.050 32.398 32.500 -0.088 0.000 0.716 219 K HN 0.401 nan 8.250 nan 0.000 0.444 220 Q N 0.230 119.932 119.800 -0.163 0.000 2.084 220 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 220 Q C 2.105 178.003 176.000 -0.170 0.000 0.978 220 Q CA 1.567 57.290 55.803 -0.134 0.000 0.844 220 Q CB -0.056 28.626 28.738 -0.094 0.000 0.898 220 Q HN 0.338 nan 8.270 nan 0.000 0.426 221 I N -0.262 120.146 120.570 -0.270 0.000 2.179 221 I HA -0.281 3.890 4.170 0.000 0.000 0.242 221 I C 2.150 178.125 176.117 -0.237 0.000 1.088 221 I CA 0.925 62.068 61.300 -0.261 0.000 1.357 221 I CB -0.243 37.537 38.000 -0.367 0.000 1.051 221 I HN 0.060 nan 8.210 nan 0.000 0.409 222 V N 1.034 120.730 119.914 -0.363 0.000 2.261 222 V HA -0.272 3.848 4.120 0.000 0.000 0.246 222 V C 2.182 178.208 176.094 -0.114 0.000 1.047 222 V CA 1.970 64.049 62.300 -0.367 0.000 1.015 222 V CB -0.803 30.617 31.823 -0.672 0.000 0.642 222 V HN 0.432 nan 8.190 nan 0.000 0.446 223 N N 0.039 118.669 118.700 -0.117 0.000 2.084 223 N HA -0.188 4.552 4.740 0.000 0.000 0.190 223 N C 1.947 177.441 175.510 -0.027 0.000 1.030 223 N CA 1.465 54.482 53.050 -0.054 0.000 0.849 223 N CB -0.372 38.078 38.487 -0.062 0.000 1.012 223 N HN 0.574 nan 8.380 nan 0.000 0.423 224 Q N -0.862 118.920 119.800 -0.030 0.000 2.124 224 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 224 Q C 1.702 177.713 176.000 0.019 0.000 0.977 224 Q CA 1.257 57.054 55.803 -0.011 0.000 0.850 224 Q CB -0.194 28.537 28.738 -0.013 0.000 0.901 224 Q HN 0.519 nan 8.270 nan 0.000 0.429 225 Y N 0.576 120.826 120.300 -0.083 0.000 2.220 225 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 225 Y C 1.793 177.669 175.900 -0.041 0.000 1.129 225 Y CA 1.191 59.255 58.100 -0.059 0.000 1.161 225 Y CB -0.069 38.344 38.460 -0.078 0.000 0.997 225 Y HN -0.008 nan 8.280 nan 0.000 0.522 226 I N 0.611 121.172 120.570 -0.015 0.000 2.163 226 I HA -0.329 3.841 4.170 0.000 0.000 0.243 226 I C 2.232 178.275 176.117 -0.124 0.000 1.085 226 I CA 1.957 63.209 61.300 -0.080 0.000 1.347 226 I CB -0.365 37.646 38.000 0.019 0.000 1.044 226 I HN 0.356 nan 8.210 nan 0.000 0.408 227 E N 0.329 120.480 120.200 -0.081 0.000 2.038 227 E HA -0.192 4.158 4.350 0.000 0.000 0.195 227 E C 2.197 178.737 176.600 -0.099 0.000 1.000 227 E CA 1.819 58.176 56.400 -0.073 0.000 0.803 227 E CB -0.221 29.450 29.700 -0.050 0.000 0.750 227 E HN 0.419 nan 8.360 nan 0.000 0.448 228 S N 0.432 116.057 115.700 -0.124 0.000 2.461 228 S HA -0.068 4.402 4.470 0.000 0.000 0.228 228 S C 2.017 176.512 174.600 -0.175 0.000 1.005 228 S CA 1.315 59.441 58.200 -0.124 0.000 0.942 228 S CB -0.066 63.075 63.200 -0.097 0.000 0.776 228 S HN 0.429 nan 8.310 nan 0.000 0.514 229 T N -0.895 113.485 114.554 -0.291 0.000 3.107 229 T HA 0.303 4.653 4.350 0.000 0.000 0.249 229 T C 0.630 175.221 174.700 -0.181 0.000 1.096 229 T CA -0.218 61.706 62.100 -0.293 0.000 1.012 229 T CB 0.086 68.610 68.868 -0.574 0.000 0.977 229 T HN 0.108 nan 8.240 nan 0.000 0.527 230 S N 0.000 115.613 115.700 -0.144 0.000 2.498 230 S HA 0.000 4.470 4.470 0.000 0.000 0.327 230 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 230 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517