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 1kr3_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.592 174.600 -0.013 0.000 1.055 21 S CA 0.000 58.204 58.200 0.007 0.000 1.107 21 S CB 0.000 63.211 63.200 0.018 0.000 0.593 22 V N 2.947 122.848 119.914 -0.022 0.000 3.032 22 V HA 0.147 4.269 4.120 0.004 0.000 0.307 22 V C 0.680 176.719 176.094 -0.091 0.000 1.097 22 V CA 0.280 62.554 62.300 -0.043 0.000 1.191 22 V CB 0.603 32.407 31.823 -0.031 0.000 0.964 22 V HN 0.588 nan 8.190 nan 0.000 0.494 23 K N 2.802 123.149 120.400 -0.088 0.000 2.182 23 K HA 0.531 4.853 4.320 0.004 0.000 0.262 23 K C 0.467 176.973 176.600 -0.157 0.000 0.957 23 K CA -0.523 55.698 56.287 -0.110 0.000 0.842 23 K CB 1.410 33.873 32.500 -0.062 0.000 1.099 23 K HN 0.678 nan 8.250 nan 0.000 0.438 24 I N -1.970 118.460 120.570 -0.234 0.000 4.327 24 I HA 0.261 4.433 4.170 0.004 0.000 0.331 24 I C 0.320 176.348 176.117 -0.148 0.000 1.348 24 I CA -0.278 60.855 61.300 -0.279 0.000 1.152 24 I CB 1.144 38.715 38.000 -0.715 0.000 1.151 24 I HN 0.272 nan 8.210 nan 0.000 0.410 25 S N 0.160 115.791 115.700 -0.115 0.000 2.672 25 S HA 0.187 4.660 4.470 0.004 0.000 0.271 25 S C -0.286 174.284 174.600 -0.051 0.000 1.171 25 S CA -0.290 57.870 58.200 -0.067 0.000 0.817 25 S CB 1.475 64.632 63.200 -0.072 0.000 1.150 25 S HN 0.272 nan 8.310 nan 0.000 0.478 26 D N 0.206 120.586 120.400 -0.033 0.000 2.277 26 D HA -0.028 4.614 4.640 0.004 0.000 0.208 26 D C 0.400 176.688 176.300 -0.020 0.000 0.962 26 D CA 1.446 55.432 54.000 -0.023 0.000 0.865 26 D CB 0.045 40.837 40.800 -0.014 0.000 0.939 26 D HN 0.625 nan 8.370 nan 0.000 0.510 27 D N -0.627 119.758 120.400 -0.025 0.000 2.503 27 D HA 0.132 4.774 4.640 0.004 0.000 0.218 27 D C 0.414 176.706 176.300 -0.014 0.000 1.183 27 D CA -0.214 53.779 54.000 -0.012 0.000 0.827 27 D CB 0.049 40.845 40.800 -0.006 0.000 1.034 27 D HN 0.182 nan 8.370 nan 0.000 0.510 28 I N 1.057 121.600 120.570 -0.046 0.000 2.439 28 I HA 0.307 4.479 4.170 0.004 0.000 0.285 28 I C -0.667 175.386 176.117 -0.106 0.000 1.021 28 I CA -0.638 60.624 61.300 -0.063 0.000 1.091 28 I CB 2.013 39.943 38.000 -0.116 0.000 1.242 28 I HN -0.178 nan 8.210 nan 0.000 0.439 29 S N 6.304 121.969 115.700 -0.058 0.000 2.537 29 S HA 0.745 5.217 4.470 0.004 0.000 0.301 29 S C -0.561 173.985 174.600 -0.090 0.000 1.092 29 S CA -0.613 57.536 58.200 -0.085 0.000 1.048 29 S CB 2.434 65.615 63.200 -0.032 0.000 1.053 29 S HN 0.329 nan 8.310 nan 0.000 0.501 30 I N 1.566 122.045 120.570 -0.151 0.000 2.689 30 I HA 0.560 4.732 4.170 0.004 0.000 0.299 30 I C -0.257 175.837 176.117 -0.039 0.000 1.059 30 I CA 0.089 61.317 61.300 -0.119 0.000 1.055 30 I CB 2.443 40.237 38.000 -0.344 0.000 1.243 30 I HN 0.652 nan 8.210 nan 0.000 0.425 31 T N 4.321 118.874 114.554 -0.001 0.000 2.909 31 T HA 0.465 4.817 4.350 0.004 0.000 0.299 31 T C -1.073 173.565 174.700 -0.104 0.000 1.073 31 T CA -0.663 61.417 62.100 -0.034 0.000 0.999 31 T CB 1.786 70.633 68.868 -0.035 0.000 1.098 31 T HN 0.532 nan 8.240 nan 0.000 0.477 32 Q N 2.268 121.952 119.800 -0.192 0.000 2.307 32 Q HA 0.561 4.903 4.340 0.004 0.000 0.262 32 Q C -0.228 175.500 176.000 -0.453 0.000 0.961 32 Q CA -0.593 54.950 55.803 -0.433 0.000 0.882 32 Q CB 0.826 29.317 28.738 -0.411 0.000 1.264 32 Q HN 0.675 nan 8.270 nan 0.000 0.446 33 L N 1.919 122.806 121.223 -0.561 0.000 2.286 33 L HA 0.258 4.600 4.340 0.004 0.000 0.203 33 L C 0.827 177.479 176.870 -0.363 0.000 1.068 33 L CA 0.333 54.809 54.840 -0.606 0.000 0.811 33 L CB 0.228 41.828 42.059 -0.765 0.000 0.989 33 L HN 0.744 nan 8.230 nan 0.000 0.467 34 S N -2.282 113.213 115.700 -0.342 0.000 2.794 34 S HA 0.253 4.726 4.470 0.004 0.000 0.299 34 S C -0.183 174.265 174.600 -0.254 0.000 1.179 34 S CA -0.629 57.448 58.200 -0.205 0.000 0.838 34 S CB 1.290 64.424 63.200 -0.110 0.000 1.206 34 S HN 0.034 nan 8.310 nan 0.000 0.523 35 D N 0.623 120.945 120.400 -0.131 0.000 2.218 35 D HA 0.032 4.674 4.640 0.004 0.000 0.204 35 D C 1.218 177.520 176.300 0.003 0.000 0.976 35 D CA 1.221 55.178 54.000 -0.072 0.000 0.853 35 D CB -0.103 40.679 40.800 -0.030 0.000 0.939 35 D HN 0.571 nan 8.370 nan 0.000 0.481 36 K N -0.256 120.135 120.400 -0.015 0.000 2.365 36 K HA 0.182 4.504 4.320 0.004 0.000 0.195 36 K C 0.127 176.795 176.600 0.115 0.000 1.079 36 K CA 0.123 56.443 56.287 0.055 0.000 0.979 36 K CB 1.547 34.043 32.500 -0.006 0.000 0.929 36 K HN -0.052 nan 8.250 nan 0.000 0.523 37 V N 1.627 121.534 119.914 -0.011 0.000 2.581 37 V HA 0.361 4.483 4.120 0.004 0.000 0.303 37 V C -1.039 174.974 176.094 -0.135 0.000 1.041 37 V CA -0.833 61.468 62.300 0.002 0.000 0.907 37 V CB 0.969 32.734 31.823 -0.097 0.000 0.994 37 V HN 0.015 nan 8.190 nan 0.000 0.442 38 Y N 0.821 121.064 120.300 -0.095 0.000 2.581 38 Y HA 0.697 5.250 4.550 0.004 0.000 0.345 38 Y C 0.252 176.080 175.900 -0.120 0.000 1.036 38 Y CA -0.763 57.289 58.100 -0.080 0.000 1.042 38 Y CB 2.420 40.906 38.460 0.043 0.000 1.289 38 Y HN 0.593 nan 8.280 nan 0.000 0.471 39 T N 1.614 116.168 114.554 -0.000 0.000 2.893 39 T HA 0.692 5.044 4.350 0.004 0.000 0.291 39 T C -1.741 172.952 174.700 -0.012 0.000 1.028 39 T CA -0.474 61.558 62.100 -0.113 0.000 0.995 39 T CB 0.577 69.296 68.868 -0.249 0.000 1.051 39 T HN 0.524 nan 8.240 nan 0.000 0.470 40 Y N 1.250 121.510 120.300 -0.067 0.000 2.576 40 Y HA 0.840 5.392 4.550 0.003 0.000 0.346 40 Y C -1.629 174.242 175.900 -0.049 0.000 1.018 40 Y CA -1.371 56.685 58.100 -0.072 0.000 1.050 40 Y CB 1.083 39.493 38.460 -0.083 0.000 1.280 40 Y HN 0.372 nan 8.280 nan 0.000 0.474 41 V N 2.226 122.198 119.914 0.095 0.000 2.531 41 V HA 0.614 4.736 4.120 0.004 0.000 0.301 41 V C -0.794 175.401 176.094 0.167 0.000 1.034 41 V CA -0.720 61.605 62.300 0.043 0.000 0.865 41 V CB 1.314 33.146 31.823 0.015 0.000 0.995 41 V HN 0.933 nan 8.190 nan 0.000 0.424 42 S N 4.938 120.754 115.700 0.193 0.000 2.478 42 S HA 0.789 5.262 4.470 0.004 0.000 0.312 42 S C -0.791 173.869 174.600 0.101 0.000 1.094 42 S CA -0.745 57.547 58.200 0.154 0.000 1.081 42 S CB 1.324 64.642 63.200 0.197 0.000 1.007 42 S HN 0.541 nan 8.310 nan 0.000 0.475 43 L N 2.959 124.222 121.223 0.066 0.000 2.281 43 L HA 0.725 5.067 4.340 0.004 0.000 0.285 43 L C 0.380 177.283 176.870 0.055 0.000 1.074 43 L CA -0.212 54.664 54.840 0.059 0.000 0.817 43 L CB 0.869 42.952 42.059 0.040 0.000 1.168 43 L HN 0.969 nan 8.230 nan 0.000 0.434 44 A N 3.483 126.343 122.820 0.065 0.000 2.566 44 A HA 0.713 5.036 4.320 0.004 0.000 0.292 44 A C -1.079 176.541 177.584 0.061 0.000 1.112 44 A CA -0.738 51.334 52.037 0.058 0.000 0.707 44 A CB 1.648 20.687 19.000 0.065 0.000 1.302 44 A HN 0.543 nan 8.150 nan 0.000 0.409 45 E N 0.467 120.699 120.200 0.054 0.000 2.231 45 E HA 0.584 4.936 4.350 0.004 0.000 0.277 45 E C -1.147 175.495 176.600 0.070 0.000 0.999 45 E CA -0.132 56.302 56.400 0.057 0.000 0.827 45 E CB 1.690 31.415 29.700 0.041 0.000 1.101 45 E HN 0.490 nan 8.360 nan 0.000 0.393 46 I N 2.705 123.331 120.570 0.094 0.000 2.512 46 I HA 0.019 4.192 4.170 0.004 0.000 0.287 46 I C 0.154 176.334 176.117 0.106 0.000 1.069 46 I CA -0.965 60.406 61.300 0.119 0.000 1.056 46 I CB 1.790 39.897 38.000 0.178 0.000 1.229 46 I HN 0.348 nan 8.210 nan 0.000 0.429 47 E N 6.333 126.569 120.200 0.061 0.000 2.562 47 E HA 0.055 4.407 4.350 0.004 0.000 0.241 47 E C 0.867 177.433 176.600 -0.058 0.000 1.136 47 E CA 0.742 57.145 56.400 0.006 0.000 0.952 47 E CB 0.040 29.743 29.700 0.005 0.000 0.975 47 E HN 0.963 nan 8.360 nan 0.000 0.494 48 G N 2.922 111.627 108.800 -0.159 0.000 2.255 48 G HA2 -0.233 3.729 3.960 0.004 0.000 0.196 48 G HA3 -0.233 3.729 3.960 0.004 0.000 0.196 48 G C 0.153 174.593 174.900 -0.768 0.000 0.998 48 G CA -0.160 44.664 45.100 -0.461 0.000 0.656 48 G HN 0.504 nan 8.290 nan 0.000 0.490 49 W N 0.737 122.022 121.300 -0.026 0.000 2.079 49 W HA 0.505 5.167 4.660 0.003 0.000 0.285 49 W C 1.472 177.974 176.519 -0.028 0.000 0.891 49 W CA 0.487 57.811 57.345 -0.035 0.000 1.308 49 W CB 0.645 30.070 29.460 -0.058 0.000 1.047 49 W HN 1.087 nan 8.180 nan 0.000 0.522 50 G N 1.793 110.668 108.800 0.126 0.000 2.641 50 G HA2 -0.316 3.647 3.960 0.004 0.000 0.254 50 G HA3 -0.316 3.647 3.960 0.004 0.000 0.254 50 G C 0.092 175.045 174.900 0.089 0.000 1.315 50 G CA -0.310 44.839 45.100 0.081 0.000 0.907 50 G HN -0.078 nan 8.290 nan 0.000 0.572 51 M N 1.143 120.781 119.600 0.063 0.000 2.685 51 M HA 0.305 4.787 4.480 0.004 0.000 0.344 51 M C 0.709 177.048 176.300 0.064 0.000 1.754 51 M CA 0.634 55.968 55.300 0.056 0.000 1.263 51 M CB -1.135 31.490 32.600 0.042 0.000 2.042 51 M HN 1.373 nan 8.290 nan 0.000 0.459 52 V N 4.982 124.938 119.914 0.070 0.000 2.709 52 V HA 0.748 4.870 4.120 0.004 0.000 0.308 52 V C -2.678 173.478 176.094 0.102 0.000 1.062 52 V CA -1.931 60.409 62.300 0.066 0.000 0.901 52 V CB 2.180 34.015 31.823 0.020 0.000 1.003 52 V HN 0.612 nan 8.190 nan 0.000 0.425 53 P HA 0.362 nan 4.420 nan 0.000 0.282 53 P C -0.380 177.065 177.300 0.240 0.000 1.274 53 P CA 0.249 63.437 63.100 0.148 0.000 0.770 53 P CB 1.344 33.107 31.700 0.105 0.000 0.867 54 S N 3.410 119.181 115.700 0.118 0.000 2.482 54 S HA 0.408 4.881 4.470 0.004 0.000 0.303 54 S C -0.039 174.463 174.600 -0.163 0.000 1.091 54 S CA -0.685 57.470 58.200 -0.074 0.000 1.057 54 S CB 0.890 64.122 63.200 0.053 0.000 1.031 54 S HN 0.423 nan 8.310 nan 0.000 0.485 55 N N 0.981 119.499 118.700 -0.303 0.000 2.472 55 N HA 0.770 5.513 4.740 0.004 0.000 0.289 55 N C -0.094 175.137 175.510 -0.465 0.000 1.156 55 N CA -0.541 52.269 53.050 -0.400 0.000 0.940 55 N CB 1.773 40.138 38.487 -0.204 0.000 1.200 55 N HN 0.772 nan 8.380 nan 0.000 0.511 56 G N -0.393 107.767 108.800 -1.067 0.000 2.673 56 G HA2 0.534 4.497 3.960 0.004 0.000 0.292 56 G HA3 0.534 4.497 3.960 0.004 0.000 0.292 56 G C -0.996 173.449 174.900 -0.758 0.000 1.450 56 G CA -0.570 44.033 45.100 -0.829 0.000 0.837 56 G HN 0.279 nan 8.290 nan 0.000 0.505 57 M N 0.176 119.425 119.600 -0.585 0.000 2.706 57 M HA 0.629 5.111 4.480 0.004 0.000 0.304 57 M C -0.700 175.599 176.300 -0.002 0.000 1.217 57 M CA -0.723 54.389 55.300 -0.313 0.000 0.922 57 M CB 2.181 34.490 32.600 -0.485 0.000 1.637 57 M HN 0.292 nan 8.290 nan 0.000 0.492 58 I N 1.000 121.609 120.570 0.065 0.000 2.569 58 I HA 0.471 4.644 4.170 0.004 0.000 0.290 58 I C -1.247 174.919 176.117 0.081 0.000 1.088 58 I CA -0.853 60.501 61.300 0.091 0.000 1.047 58 I CB 2.389 40.460 38.000 0.118 0.000 1.237 58 I HN 0.283 nan 8.210 nan 0.000 0.421 59 V N 6.717 126.653 119.914 0.036 0.000 2.588 59 V HA 0.552 4.674 4.120 0.004 0.000 0.304 59 V C -0.182 175.918 176.094 0.009 0.000 1.042 59 V CA -0.464 61.853 62.300 0.028 0.000 0.877 59 V CB 2.351 34.166 31.823 -0.013 0.000 0.996 59 V HN 0.483 nan 8.190 nan 0.000 0.425 60 I N 3.611 124.190 120.570 0.015 0.000 2.646 60 I HA 0.607 4.780 4.170 0.004 0.000 0.299 60 I C -0.671 175.424 176.117 -0.038 0.000 1.036 60 I CA -0.639 60.646 61.300 -0.025 0.000 1.074 60 I CB 2.402 40.370 38.000 -0.054 0.000 1.258 60 I HN 0.744 nan 8.210 nan 0.000 0.430 61 N N 3.279 121.944 118.700 -0.059 0.000 2.666 61 N HA 0.208 4.951 4.740 0.004 0.000 0.260 61 N C -1.016 174.448 175.510 -0.077 0.000 1.077 61 N CA -0.384 52.626 53.050 -0.067 0.000 1.026 61 N CB 0.762 39.221 38.487 -0.045 0.000 1.653 61 N HN 0.507 nan 8.380 nan 0.000 0.533 62 N N 3.445 122.075 118.700 -0.117 0.000 2.716 62 N HA -0.235 4.508 4.740 0.004 0.000 0.250 62 N C -0.694 174.794 175.510 -0.037 0.000 1.033 62 N CA 1.568 54.562 53.050 -0.094 0.000 0.727 62 N CB -1.338 37.152 38.487 0.005 0.000 0.950 62 N HN 0.778 nan 8.380 nan 0.000 0.541 63 H N -3.804 115.263 119.070 -0.006 0.000 3.257 63 H HA -0.182 4.376 4.556 0.004 0.000 0.222 63 H C -0.136 175.182 175.328 -0.017 0.000 1.143 63 H CA 1.409 57.452 56.048 -0.009 0.000 1.152 63 H CB -1.333 28.427 29.762 -0.003 0.000 1.188 63 H HN 0.598 nan 8.280 nan 0.000 0.315 64 Q N -0.158 119.663 119.800 0.036 0.000 2.306 64 Q HA 0.803 5.145 4.340 0.004 0.000 0.265 64 Q C -0.256 175.743 176.000 -0.000 0.000 1.022 64 Q CA -0.172 55.647 55.803 0.027 0.000 0.853 64 Q CB 2.845 31.600 28.738 0.028 0.000 1.327 64 Q HN 0.346 nan 8.270 nan 0.000 0.449 65 A N 0.927 123.751 122.820 0.008 0.000 2.401 65 A HA 0.882 5.205 4.320 0.004 0.000 0.310 65 A C -1.388 176.216 177.584 0.033 0.000 1.075 65 A CA -0.542 51.496 52.037 0.002 0.000 0.746 65 A CB 1.621 20.610 19.000 -0.019 0.000 1.277 65 A HN 0.688 nan 8.150 nan 0.000 0.425 66 A N 0.970 123.809 122.820 0.032 0.000 2.331 66 A HA 0.693 5.015 4.320 0.004 0.000 0.320 66 A C -1.175 176.452 177.584 0.073 0.000 1.138 66 A CA -0.418 51.653 52.037 0.058 0.000 0.790 66 A CB 0.919 19.932 19.000 0.021 0.000 1.206 66 A HN 1.428 nan 8.150 nan 0.000 0.470 67 L N 3.132 124.439 121.223 0.140 0.000 2.305 67 L HA 0.603 4.945 4.340 0.004 0.000 0.284 67 L C -1.114 175.857 176.870 0.168 0.000 1.013 67 L CA -0.264 54.684 54.840 0.180 0.000 0.819 67 L CB 1.169 43.377 42.059 0.247 0.000 1.227 67 L HN 0.613 nan 8.230 nan 0.000 0.417 68 L N 5.293 126.546 121.223 0.050 0.000 2.265 68 L HA 0.511 4.853 4.340 0.004 0.000 0.289 68 L C -0.796 176.116 176.870 0.070 0.000 1.033 68 L CA -0.779 54.025 54.840 -0.060 0.000 0.814 68 L CB 0.920 42.841 42.059 -0.231 0.000 1.203 68 L HN 0.671 nan 8.230 nan 0.000 0.423 69 D N 0.535 121.037 120.400 0.171 0.000 10.770 69 D HA -0.121 4.521 4.640 0.004 0.000 0.340 69 D C -0.314 176.313 176.300 0.546 0.000 3.132 69 D CA 1.149 55.376 54.000 0.380 0.000 2.696 69 D CB 0.170 41.144 40.800 0.291 0.000 1.209 69 D HN 0.776 nan 8.370 nan 0.000 0.941 70 T N -1.950 112.881 114.554 0.462 0.000 2.906 70 T HA 0.805 5.158 4.350 0.004 0.000 0.295 70 T C -2.890 171.938 174.700 0.214 0.000 1.075 70 T CA -1.855 60.408 62.100 0.272 0.000 1.005 70 T CB 2.492 71.407 68.868 0.078 0.000 1.136 70 T HN 0.056 nan 8.240 nan 0.000 0.498 71 P HA 0.111 nan 4.420 nan 0.000 0.272 71 P C 1.266 178.617 177.300 0.084 0.000 1.248 71 P CA -0.479 62.697 63.100 0.125 0.000 0.799 71 P CB 0.167 31.889 31.700 0.036 0.000 0.997 72 I N -1.835 118.781 120.570 0.076 0.000 2.700 72 I HA -0.085 4.087 4.170 0.004 0.000 0.261 72 I C 0.482 176.621 176.117 0.038 0.000 1.219 72 I CA 0.861 62.197 61.300 0.061 0.000 1.463 72 I CB -1.691 36.345 38.000 0.060 0.000 1.092 72 I HN 0.301 nan 8.210 nan 0.000 0.452 73 N N -1.641 117.068 118.700 0.014 0.000 2.774 73 N HA 0.251 4.994 4.740 0.004 0.000 0.264 73 N C -0.037 175.445 175.510 -0.046 0.000 1.415 73 N CA -0.632 52.414 53.050 -0.006 0.000 0.815 73 N CB 0.412 38.896 38.487 -0.005 0.000 1.514 73 N HN -0.194 nan 8.380 nan 0.000 0.523 74 D N -0.166 120.203 120.400 -0.052 0.000 2.149 74 D HA -0.101 4.541 4.640 0.004 0.000 0.198 74 D C 1.729 177.870 176.300 -0.265 0.000 0.990 74 D CA 2.008 55.938 54.000 -0.116 0.000 0.839 74 D CB -0.553 40.227 40.800 -0.033 0.000 0.948 74 D HN 0.658 nan 8.370 nan 0.000 0.460 75 A N 0.757 123.474 122.820 -0.172 0.000 1.845 75 A HA -0.242 4.080 4.320 0.004 0.000 0.215 75 A C 2.109 179.578 177.584 -0.192 0.000 1.195 75 A CA 1.567 53.495 52.037 -0.182 0.000 0.616 75 A CB -0.771 18.168 19.000 -0.102 0.000 0.832 75 A HN 0.197 nan 8.150 nan 0.000 0.443 76 Q N -0.897 118.824 119.800 -0.132 0.000 2.181 76 Q HA -0.153 4.189 4.340 0.004 0.000 0.205 76 Q C 2.171 178.073 176.000 -0.164 0.000 0.980 76 Q CA 1.919 57.652 55.803 -0.118 0.000 0.862 76 Q CB -0.434 28.265 28.738 -0.065 0.000 0.905 76 Q HN 0.726 nan 8.270 nan 0.000 0.429 77 T N 0.692 115.130 114.554 -0.194 0.000 2.737 77 T HA -0.180 4.172 4.350 0.004 0.000 0.265 77 T C 1.645 176.185 174.700 -0.266 0.000 1.038 77 T CA 1.307 63.290 62.100 -0.194 0.000 1.144 77 T CB -0.160 68.623 68.868 -0.142 0.000 0.866 77 T HN 0.377 nan 8.240 nan 0.000 0.434 78 E N 0.740 120.602 120.200 -0.563 0.000 2.077 78 E HA -0.133 4.219 4.350 0.004 0.000 0.193 78 E C 2.235 178.714 176.600 -0.201 0.000 0.989 78 E CA 1.012 57.035 56.400 -0.629 0.000 0.800 78 E CB -0.157 29.044 29.700 -0.832 0.000 0.746 78 E HN 0.482 nan 8.360 nan 0.000 0.452 79 M N 0.273 119.772 119.600 -0.168 0.000 2.065 79 M HA -0.199 4.283 4.480 0.004 0.000 0.259 79 M C 2.551 178.845 176.300 -0.011 0.000 1.069 79 M CA 1.138 56.397 55.300 -0.068 0.000 1.110 79 M CB -0.490 32.067 32.600 -0.073 0.000 1.328 79 M HN 0.218 nan 8.290 nan 0.000 0.405 80 L N 0.518 121.702 121.223 -0.065 0.000 2.079 80 L HA -0.124 4.219 4.340 0.004 0.000 0.210 80 L C 2.185 179.074 176.870 0.033 0.000 1.081 80 L CA 1.604 56.416 54.840 -0.047 0.000 0.752 80 L CB -0.669 41.253 42.059 -0.228 0.000 0.896 80 L HN 0.046 nan 8.230 nan 0.000 0.433 81 V N 0.369 120.294 119.914 0.018 0.000 2.427 81 V HA -0.243 3.879 4.120 0.004 0.000 0.248 81 V C 2.325 178.449 176.094 0.051 0.000 1.051 81 V CA 1.864 64.205 62.300 0.068 0.000 1.048 81 V CB -0.833 31.106 31.823 0.193 0.000 0.666 81 V HN 0.557 nan 8.190 nan 0.000 0.456 82 N N -1.309 117.424 118.700 0.054 0.000 2.250 82 N HA -0.164 4.578 4.740 0.004 0.000 0.181 82 N C 1.541 177.050 175.510 -0.002 0.000 1.017 82 N CA 1.329 54.396 53.050 0.029 0.000 0.866 82 N CB -0.315 38.194 38.487 0.038 0.000 0.985 82 N HN 0.683 nan 8.380 nan 0.000 0.429 83 W N 2.792 124.052 121.300 -0.065 0.000 2.335 83 W HA -0.165 4.497 4.660 0.004 0.000 0.311 83 W C 1.959 178.416 176.519 -0.104 0.000 1.213 83 W CA 1.118 58.415 57.345 -0.079 0.000 1.274 83 W CB -0.541 28.862 29.460 -0.095 0.000 1.148 83 W HN -0.255 nan 8.180 nan 0.000 0.498 84 V N 1.189 120.917 119.914 -0.310 0.000 2.231 84 V HA -0.429 3.693 4.120 0.004 0.000 0.248 84 V C 2.592 178.427 176.094 -0.433 0.000 1.054 84 V CA 3.371 65.400 62.300 -0.452 0.000 1.015 84 V CB -1.778 29.956 31.823 -0.149 0.000 0.638 84 V HN 0.452 nan 8.190 nan 0.000 0.444 85 T N -2.058 112.362 114.554 -0.224 0.000 2.746 85 T HA -0.212 4.140 4.350 0.004 0.000 0.267 85 T C 1.547 176.170 174.700 -0.128 0.000 1.039 85 T CA 1.708 63.729 62.100 -0.132 0.000 1.142 85 T CB -0.487 68.348 68.868 -0.054 0.000 0.866 85 T HN 0.414 nan 8.240 nan 0.000 0.444 86 D N 1.032 121.317 120.400 -0.192 0.000 2.123 86 D HA 0.053 4.696 4.640 0.004 0.000 0.200 86 D C 2.453 178.611 176.300 -0.237 0.000 0.976 86 D CA 1.101 55.016 54.000 -0.141 0.000 0.831 86 D CB -0.327 40.401 40.800 -0.121 0.000 0.974 86 D HN 0.387 nan 8.370 nan 0.000 0.469 87 S N -0.674 114.631 115.700 -0.658 0.000 2.427 87 S HA 0.167 4.639 4.470 0.004 0.000 0.224 87 S C 1.871 175.873 174.600 -0.998 0.000 1.047 87 S CA 0.154 57.871 58.200 -0.806 0.000 0.953 87 S CB 0.391 62.854 63.200 -1.229 0.000 0.824 87 S HN 0.146 nan 8.310 nan 0.000 0.502 88 L N 0.202 120.826 121.223 -0.999 0.000 2.585 88 L HA 0.318 4.660 4.340 0.004 0.000 0.226 88 L C -0.398 176.112 176.870 -0.599 0.000 1.113 88 L CA 0.152 54.504 54.840 -0.813 0.000 0.876 88 L CB -0.486 41.151 42.059 -0.703 0.000 1.072 88 L HN 0.415 nan 8.230 nan 0.000 0.468 89 H N -0.797 118.144 119.070 -0.215 0.000 2.819 89 H HA -0.051 4.507 4.556 0.004 0.000 0.323 89 H C -0.022 175.306 175.328 -0.000 0.000 1.243 89 H CA 0.042 56.044 56.048 -0.077 0.000 1.163 89 H CB -1.350 28.422 29.762 0.017 0.000 1.493 89 H HN 0.472 nan 8.280 nan 0.000 0.434 90 A N 1.184 124.004 122.820 -0.000 0.000 2.455 90 A HA 0.521 4.843 4.320 0.004 0.000 0.300 90 A C -0.294 177.288 177.584 -0.003 0.000 1.040 90 A CA -0.929 51.119 52.037 0.018 0.000 0.697 90 A CB 1.585 20.558 19.000 -0.046 0.000 1.265 90 A HN 0.282 nan 8.150 nan 0.000 0.407 91 K N 2.365 122.780 120.400 0.025 0.000 2.349 91 K HA 0.385 4.707 4.320 0.004 0.000 0.288 91 K C -0.779 175.831 176.600 0.017 0.000 1.058 91 K CA -0.204 56.092 56.287 0.014 0.000 0.953 91 K CB 0.502 33.013 32.500 0.018 0.000 0.997 91 K HN 0.440 nan 8.250 nan 0.000 0.477 92 V N 5.445 125.368 119.914 0.016 0.000 2.397 92 V HA -0.009 4.113 4.120 0.004 0.000 0.262 92 V C 1.361 177.483 176.094 0.046 0.000 1.047 92 V CA 0.290 62.611 62.300 0.034 0.000 1.003 92 V CB 0.504 32.353 31.823 0.043 0.000 1.037 92 V HN 1.024 nan 8.190 nan 0.000 0.480 93 T N 0.202 114.794 114.554 0.063 0.000 3.001 93 T HA 0.147 4.500 4.350 0.004 0.000 0.251 93 T C 0.605 175.386 174.700 0.135 0.000 1.040 93 T CA 0.058 62.205 62.100 0.079 0.000 0.985 93 T CB 0.318 69.227 68.868 0.068 0.000 1.011 93 T HN 0.540 nan 8.240 nan 0.000 0.509 94 T N 1.587 116.236 114.554 0.157 0.000 2.916 94 T HA 0.645 4.997 4.350 0.004 0.000 0.298 94 T C -1.930 172.949 174.700 0.298 0.000 1.031 94 T CA -0.621 61.620 62.100 0.235 0.000 0.993 94 T CB 2.028 70.991 68.868 0.159 0.000 1.045 94 T HN 0.301 nan 8.240 nan 0.000 0.454 95 F N 2.762 122.832 119.950 0.199 0.000 2.569 95 F HA 0.780 5.309 4.527 0.004 0.000 0.312 95 F C -1.952 173.995 175.800 0.245 0.000 1.109 95 F CA -1.046 57.059 58.000 0.174 0.000 0.919 95 F CB 1.148 40.222 39.000 0.125 0.000 1.211 95 F HN 0.496 nan 8.300 nan 0.000 0.446 96 I N 7.646 127.770 120.570 -0.743 0.000 2.534 96 I HA 0.366 4.539 4.170 0.004 0.000 0.286 96 I C -2.666 172.959 176.117 -0.821 0.000 1.094 96 I CA -1.761 59.238 61.300 -0.501 0.000 1.055 96 I CB 2.509 40.450 38.000 -0.098 0.000 1.225 96 I HN 0.330 nan 8.210 nan 0.000 0.435 97 P HA 0.196 nan 4.420 nan 0.000 0.293 97 P C -0.252 177.042 177.300 -0.010 0.000 1.291 97 P CA -0.494 62.443 63.100 -0.271 0.000 0.867 97 P CB 1.911 33.632 31.700 0.036 0.000 1.074 98 N N 1.579 120.308 118.700 0.049 0.000 2.120 98 N HA -0.130 4.613 4.740 0.004 0.000 0.188 98 N C 0.345 175.970 175.510 0.191 0.000 1.024 98 N CA 1.251 54.374 53.050 0.122 0.000 0.852 98 N CB 0.119 38.673 38.487 0.112 0.000 1.003 98 N HN 0.652 nan 8.380 nan 0.000 0.424 99 H N -3.330 115.768 119.070 0.048 0.000 2.883 99 H HA 0.016 4.574 4.556 0.003 0.000 0.277 99 H C 0.365 175.741 175.328 0.080 0.000 1.451 99 H CA -0.687 55.386 56.048 0.041 0.000 1.157 99 H CB -0.696 29.033 29.762 -0.055 0.000 1.851 99 H HN 0.176 nan 8.280 nan 0.000 0.566 100 W N 0.940 122.235 121.300 -0.008 0.000 2.848 100 W HA 0.103 4.765 4.660 0.002 0.000 0.241 100 W C -0.675 175.883 176.519 0.065 0.000 1.289 100 W CA 0.058 57.404 57.345 0.001 0.000 1.396 100 W CB -1.313 28.153 29.460 0.009 0.000 1.138 100 W HN 0.443 nan 8.180 nan 0.000 0.677 101 H N -0.375 118.430 119.070 -0.441 0.000 2.660 101 H HA 0.181 4.739 4.556 0.003 0.000 0.374 101 H C 1.921 177.155 175.328 -0.156 0.000 1.291 101 H CA 0.048 55.838 56.048 -0.430 0.000 1.437 101 H CB 1.089 30.621 29.762 -0.383 0.000 1.509 101 H HN -0.024 nan 8.280 nan 0.000 0.614 102 G N 0.434 109.263 108.800 0.049 0.000 2.442 102 G HA2 -0.275 3.687 3.960 0.004 0.000 0.219 102 G HA3 -0.275 3.687 3.960 0.004 0.000 0.219 102 G C 0.889 175.825 174.900 0.060 0.000 1.141 102 G CA 1.071 46.205 45.100 0.057 0.000 0.763 102 G HN 0.844 nan 8.290 nan 0.000 0.554 103 D N -0.498 119.930 120.400 0.048 0.000 2.344 103 D HA 0.101 4.743 4.640 0.004 0.000 0.242 103 D C 1.341 177.676 176.300 0.059 0.000 1.159 103 D CA -0.010 54.033 54.000 0.072 0.000 0.859 103 D CB -0.422 40.441 40.800 0.105 0.000 0.925 103 D HN 0.330 nan 8.370 nan 0.000 0.510 104 C N -0.385 118.942 119.300 0.045 0.000 2.904 104 C HA 0.259 4.721 4.460 0.004 0.000 0.524 104 C C 1.833 176.998 174.990 0.292 0.000 1.313 104 C CA -0.325 58.745 59.018 0.086 0.000 2.614 104 C CB -0.017 27.624 27.740 -0.165 0.000 3.335 104 C HN 0.499 nan 8.230 nan 0.000 0.519 105 I N -0.336 120.367 120.570 0.222 0.000 3.947 105 I HA 0.434 4.606 4.170 0.004 0.000 0.327 105 I C 1.618 177.787 176.117 0.088 0.000 1.519 105 I CA 0.559 61.999 61.300 0.234 0.000 1.122 105 I CB -0.543 37.611 38.000 0.256 0.000 1.146 105 I HN 0.137 nan 8.210 nan 0.000 0.442 106 G N 1.887 110.739 108.800 0.087 0.000 2.517 106 G HA2 -0.205 3.757 3.960 0.004 0.000 0.222 106 G HA3 -0.205 3.757 3.960 0.004 0.000 0.222 106 G C 1.243 176.156 174.900 0.021 0.000 1.109 106 G CA 1.025 46.160 45.100 0.058 0.000 0.746 106 G HN 0.607 nan 8.290 nan 0.000 0.576 107 G N -0.516 108.273 108.800 -0.017 0.000 3.651 107 G HA2 0.310 4.272 3.960 0.004 0.000 0.279 107 G HA3 0.310 4.272 3.960 0.004 0.000 0.279 107 G C 1.148 176.001 174.900 -0.079 0.000 1.024 107 G CA 0.179 45.262 45.100 -0.028 0.000 0.813 107 G HN 0.281 nan 8.290 nan 0.000 0.518 108 L N 1.221 122.341 121.223 -0.172 0.000 2.131 108 L HA 0.177 4.519 4.340 0.004 0.000 0.210 108 L C 2.454 179.247 176.870 -0.129 0.000 1.092 108 L CA 2.293 56.965 54.840 -0.281 0.000 0.759 108 L CB -0.599 41.303 42.059 -0.261 0.000 0.903 108 L HN 0.127 nan 8.230 nan 0.000 0.435 109 G N -1.336 107.438 108.800 -0.043 0.000 2.440 109 G HA2 -0.394 3.569 3.960 0.004 0.000 0.218 109 G HA3 -0.394 3.569 3.960 0.004 0.000 0.218 109 G C 1.531 176.426 174.900 -0.008 0.000 1.154 109 G CA 1.040 46.130 45.100 -0.017 0.000 0.767 109 G HN 0.538 nan 8.290 nan 0.000 0.552 110 Y N 1.418 121.667 120.300 -0.085 0.000 2.070 110 Y HA -0.135 4.417 4.550 0.003 0.000 0.280 110 Y C 2.648 178.497 175.900 -0.086 0.000 1.148 110 Y CA 1.693 59.748 58.100 -0.075 0.000 1.125 110 Y CB -0.598 37.816 38.460 -0.076 0.000 0.975 110 Y HN 0.113 nan 8.280 nan 0.000 0.492 111 L N 0.073 121.160 121.223 -0.226 0.000 2.089 111 L HA -0.336 4.006 4.340 0.004 0.000 0.213 111 L C 2.618 179.328 176.870 -0.267 0.000 1.079 111 L CA 1.927 56.581 54.840 -0.310 0.000 0.758 111 L CB -0.768 41.152 42.059 -0.232 0.000 0.891 111 L HN 0.371 nan 8.230 nan 0.000 0.433 112 Q N -0.590 119.094 119.800 -0.193 0.000 2.020 112 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 112 Q C 2.355 178.264 176.000 -0.152 0.000 0.982 112 Q CA 1.154 56.875 55.803 -0.137 0.000 0.838 112 Q CB 0.009 28.691 28.738 -0.094 0.000 0.899 112 Q HN 0.287 nan 8.270 nan 0.000 0.423 113 R N 0.865 121.261 120.500 -0.173 0.000 2.226 113 R HA -0.139 4.203 4.340 0.004 0.000 0.246 113 R C 0.868 177.051 176.300 -0.194 0.000 1.161 113 R CA 1.243 57.249 56.100 -0.158 0.000 0.997 113 R CB -0.203 30.009 30.300 -0.148 0.000 0.870 113 R HN 0.274 nan 8.270 nan 0.000 0.465 114 K N -0.366 119.867 120.400 -0.279 0.000 2.498 114 K HA 0.172 4.494 4.320 0.004 0.000 0.207 114 K C 0.398 176.909 176.600 -0.148 0.000 1.033 114 K CA 0.404 56.547 56.287 -0.240 0.000 1.138 114 K CB 0.793 33.070 32.500 -0.371 0.000 0.860 114 K HN 0.220 nan 8.250 nan 0.000 0.490 115 G N 1.599 110.331 108.800 -0.114 0.000 2.305 115 G HA2 -0.247 3.715 3.960 0.004 0.000 0.287 115 G HA3 -0.247 3.715 3.960 0.004 0.000 0.287 115 G C 0.077 174.954 174.900 -0.038 0.000 1.036 115 G CA -0.007 45.054 45.100 -0.065 0.000 0.887 115 G HN 0.210 nan 8.290 nan 0.000 0.505 116 V N 1.160 121.047 119.914 -0.045 0.000 2.498 116 V HA 0.240 4.363 4.120 0.004 0.000 0.279 116 V C 0.852 176.977 176.094 0.052 0.000 1.048 116 V CA -0.570 61.738 62.300 0.014 0.000 0.967 116 V CB 1.608 33.437 31.823 0.010 0.000 0.988 116 V HN 0.472 nan 8.190 nan 0.000 0.473 117 Q N 3.324 123.188 119.800 0.107 0.000 2.311 117 Q HA 0.230 4.572 4.340 0.004 0.000 0.272 117 Q C 0.024 176.101 176.000 0.129 0.000 1.012 117 Q CA 0.105 55.969 55.803 0.102 0.000 0.891 117 Q CB 1.206 30.078 28.738 0.223 0.000 1.201 117 Q HN 0.862 nan 8.270 nan 0.000 0.391 118 S N 2.382 118.068 115.700 -0.024 0.000 2.501 118 S HA 0.749 5.221 4.470 0.004 0.000 0.301 118 S C -0.927 173.564 174.600 -0.181 0.000 1.096 118 S CA -0.713 57.549 58.200 0.104 0.000 1.063 118 S CB 0.944 64.258 63.200 0.189 0.000 1.042 118 S HN 0.419 nan 8.310 nan 0.000 0.494 119 Y N -0.044 120.385 120.300 0.216 0.000 2.524 119 Y HA 0.812 5.364 4.550 0.004 0.000 0.347 119 Y C 0.184 176.199 175.900 0.191 0.000 1.005 119 Y CA -0.648 57.590 58.100 0.230 0.000 1.025 119 Y CB 2.308 40.891 38.460 0.204 0.000 1.275 119 Y HN 1.185 nan 8.280 nan 0.000 0.460 120 A N 1.634 124.661 122.820 0.345 0.000 2.544 120 A HA 0.443 4.766 4.320 0.004 0.000 0.291 120 A C -1.601 175.763 177.584 -0.368 0.000 1.055 120 A CA -1.013 51.109 52.037 0.143 0.000 0.651 120 A CB 1.009 20.044 19.000 0.058 0.000 1.296 120 A HN 0.676 nan 8.150 nan 0.000 0.431 121 N N 0.138 118.427 118.700 -0.686 0.000 2.412 121 N HA 0.061 4.804 4.740 0.004 0.000 0.254 121 N C 0.905 176.090 175.510 -0.542 0.000 1.232 121 N CA 0.515 52.915 53.050 -1.083 0.000 0.880 121 N CB 1.214 39.355 38.487 -0.576 0.000 1.076 121 N HN 0.702 nan 8.380 nan 0.000 0.458 122 Q N 3.763 123.267 119.800 -0.494 0.000 2.181 122 Q HA -0.122 4.220 4.340 0.004 0.000 0.205 122 Q C 1.452 177.322 176.000 -0.217 0.000 0.980 122 Q CA 1.985 57.635 55.803 -0.256 0.000 0.862 122 Q CB -0.123 28.502 28.738 -0.188 0.000 0.905 122 Q HN 0.862 nan 8.270 nan 0.000 0.429 123 M N -1.230 118.207 119.600 -0.272 0.000 2.296 123 M HA -0.090 4.393 4.480 0.004 0.000 0.265 123 M C 1.798 178.008 176.300 -0.150 0.000 1.064 123 M CA 1.609 56.779 55.300 -0.216 0.000 1.109 123 M CB -0.202 32.239 32.600 -0.266 0.000 1.396 123 M HN 0.073 nan 8.290 nan 0.000 0.430 124 T N 1.248 115.729 114.554 -0.123 0.000 2.821 124 T HA -0.011 4.342 4.350 0.004 0.000 0.267 124 T C 1.788 176.477 174.700 -0.019 0.000 1.046 124 T CA 1.078 63.174 62.100 -0.006 0.000 1.139 124 T CB -0.219 68.669 68.868 0.034 0.000 0.871 124 T HN 0.299 nan 8.240 nan 0.000 0.454 125 I N 1.450 121.983 120.570 -0.062 0.000 2.142 125 I HA -0.193 3.979 4.170 0.004 0.000 0.240 125 I C 2.343 178.419 176.117 -0.068 0.000 1.078 125 I CA 1.279 62.549 61.300 -0.051 0.000 1.343 125 I CB -0.342 37.618 38.000 -0.067 0.000 1.046 125 I HN 0.147 nan 8.210 nan 0.000 0.405 126 D N 0.798 121.140 120.400 -0.097 0.000 2.123 126 D HA -0.149 4.493 4.640 0.004 0.000 0.196 126 D C 2.335 178.551 176.300 -0.140 0.000 0.992 126 D CA 1.297 55.233 54.000 -0.108 0.000 0.833 126 D CB -0.287 40.443 40.800 -0.116 0.000 0.954 126 D HN 0.329 nan 8.370 nan 0.000 0.455 127 L N 0.561 121.672 121.223 -0.186 0.000 2.141 127 L HA -0.096 4.246 4.340 0.004 0.000 0.209 127 L C 2.480 179.215 176.870 -0.225 0.000 1.094 127 L CA 0.976 55.626 54.840 -0.316 0.000 0.763 127 L CB -0.319 41.411 42.059 -0.548 0.000 0.908 127 L HN -0.025 nan 8.230 nan 0.000 0.437 128 A N -0.004 122.770 122.820 -0.078 0.000 2.016 128 A HA -0.171 4.151 4.320 0.004 0.000 0.217 128 A C 2.380 179.952 177.584 -0.019 0.000 1.162 128 A CA 1.297 53.338 52.037 0.006 0.000 0.662 128 A CB -0.267 18.776 19.000 0.072 0.000 0.812 128 A HN 0.332 nan 8.150 nan 0.000 0.450 129 K N 0.756 121.129 120.400 -0.045 0.000 2.097 129 K HA -0.183 4.140 4.320 0.004 0.000 0.205 129 K C 1.767 178.336 176.600 -0.051 0.000 1.050 129 K CA 1.696 57.957 56.287 -0.043 0.000 0.938 129 K CB -0.184 32.285 32.500 -0.051 0.000 0.718 129 K HN 0.663 nan 8.250 nan 0.000 0.442 130 E N 0.005 120.157 120.200 -0.079 0.000 2.489 130 E HA -0.053 4.299 4.350 0.004 0.000 0.193 130 E C 0.619 177.175 176.600 -0.073 0.000 1.057 130 E CA 0.357 56.710 56.400 -0.079 0.000 0.866 130 E CB 0.331 29.970 29.700 -0.102 0.000 0.916 130 E HN 0.206 nan 8.360 nan 0.000 0.500 131 K N 0.207 120.567 120.400 -0.067 0.000 2.438 131 K HA 0.200 4.522 4.320 0.004 0.000 0.205 131 K C 0.540 177.147 176.600 0.011 0.000 1.033 131 K CA 0.253 56.520 56.287 -0.033 0.000 1.089 131 K CB 1.251 33.719 32.500 -0.053 0.000 0.857 131 K HN 0.221 nan 8.250 nan 0.000 0.522 132 G N 2.352 111.154 108.800 0.002 0.000 2.305 132 G HA2 -0.270 3.692 3.960 0.004 0.000 0.287 132 G HA3 -0.270 3.692 3.960 0.004 0.000 0.287 132 G C -0.108 174.811 174.900 0.032 0.000 1.036 132 G CA 0.250 45.358 45.100 0.013 0.000 0.887 132 G HN 0.169 nan 8.290 nan 0.000 0.505 133 L N 0.508 121.759 121.223 0.047 0.000 2.344 133 L HA 0.563 4.906 4.340 0.004 0.000 0.272 133 L C -1.319 175.580 176.870 0.049 0.000 1.035 133 L CA -2.584 52.298 54.840 0.069 0.000 0.807 133 L CB 1.237 43.369 42.059 0.122 0.000 1.237 133 L HN -0.051 nan 8.230 nan 0.000 0.442 134 P HA 0.021 nan 4.420 nan 0.000 0.267 134 P C -0.870 176.452 177.300 0.036 0.000 1.200 134 P CA -0.074 63.039 63.100 0.023 0.000 0.772 134 P CB 0.880 32.584 31.700 0.007 0.000 0.855 135 V N 4.771 124.693 119.914 0.014 0.000 2.483 135 V HA 0.320 4.443 4.120 0.004 0.000 0.295 135 V C -1.972 174.124 176.094 0.004 0.000 1.035 135 V CA -1.900 60.407 62.300 0.011 0.000 0.896 135 V CB 1.178 32.990 31.823 -0.019 0.000 0.986 135 V HN 0.542 nan 8.190 nan 0.000 0.447 136 P HA 0.217 nan 4.420 nan 0.000 0.274 136 P C 0.533 177.770 177.300 -0.106 0.000 1.246 136 P CA -0.463 62.649 63.100 0.019 0.000 0.795 136 P CB 0.612 32.365 31.700 0.088 0.000 1.006 137 E N 0.146 120.203 120.200 -0.238 0.000 2.447 137 E HA -0.020 4.332 4.350 0.004 0.000 0.195 137 E C -0.206 175.956 176.600 -0.729 0.000 1.028 137 E CA 0.858 56.964 56.400 -0.489 0.000 0.876 137 E CB -0.084 29.247 29.700 -0.615 0.000 0.885 137 E HN 0.544 nan 8.360 nan 0.000 0.500 138 H N 0.311 119.301 119.070 -0.134 0.000 3.018 138 H HA 0.440 4.999 4.556 0.005 0.000 0.334 138 H C -0.280 175.075 175.328 0.046 0.000 0.983 138 H CA -0.517 55.498 56.048 -0.056 0.000 1.363 138 H CB 1.734 31.440 29.762 -0.094 0.000 1.668 138 H HN 0.097 nan 8.280 nan 0.000 0.513 139 G N 2.189 111.068 108.800 0.131 0.000 2.437 139 G HA2 0.529 4.492 3.960 0.004 0.000 0.319 139 G HA3 0.529 4.492 3.960 0.004 0.000 0.319 139 G C -0.699 174.285 174.900 0.141 0.000 1.158 139 G CA -0.556 44.573 45.100 0.047 0.000 0.899 139 G HN 0.411 nan 8.290 nan 0.000 0.502 140 F N -1.316 118.678 119.950 0.074 0.000 2.618 140 F HA 0.741 5.271 4.527 0.005 0.000 0.332 140 F C 0.960 176.778 175.800 0.029 0.000 1.061 140 F CA -0.543 57.492 58.000 0.059 0.000 0.974 140 F CB 1.824 40.862 39.000 0.063 0.000 1.310 140 F HN 0.503 nan 8.300 nan 0.000 0.491 141 T N -4.861 109.821 114.554 0.214 0.000 2.964 141 T HA 0.191 4.543 4.350 0.004 0.000 0.249 141 T C 0.486 175.341 174.700 0.257 0.000 1.000 141 T CA 0.676 62.818 62.100 0.070 0.000 0.992 141 T CB 0.054 68.945 68.868 0.038 0.000 1.087 141 T HN 0.679 nan 8.240 nan 0.000 0.489 142 D N 1.419 122.052 120.400 0.389 0.000 3.234 142 D HA 0.216 4.859 4.640 0.004 0.000 0.281 142 D C 0.449 176.974 176.300 0.375 0.000 1.405 142 D CA 0.810 55.039 54.000 0.382 0.000 1.115 142 D CB 1.620 42.562 40.800 0.236 0.000 1.198 142 D HN 0.516 nan 8.370 nan 0.000 0.388 143 S N 0.224 116.000 115.700 0.126 0.000 2.564 143 S HA 0.622 5.095 4.470 0.004 0.000 0.274 143 S C -1.466 172.850 174.600 -0.474 0.000 1.124 143 S CA -0.812 57.203 58.200 -0.308 0.000 0.869 143 S CB 2.638 65.621 63.200 -0.362 0.000 1.105 143 S HN 0.091 nan 8.310 nan 0.000 0.472 144 L N 1.635 122.369 121.223 -0.814 0.000 2.439 144 L HA 0.673 5.016 4.340 0.004 0.000 0.270 144 L C -0.890 175.708 176.870 -0.454 0.000 0.972 144 L CA 0.041 54.546 54.840 -0.558 0.000 0.836 144 L CB 1.754 43.432 42.059 -0.634 0.000 1.255 144 L HN 0.901 nan 8.230 nan 0.000 0.404 145 T N 4.881 119.258 114.554 -0.293 0.000 2.753 145 T HA 0.582 4.935 4.350 0.004 0.000 0.297 145 T C -0.371 174.188 174.700 -0.235 0.000 0.981 145 T CA -0.254 61.707 62.100 -0.233 0.000 0.956 145 T CB 0.842 69.622 68.868 -0.146 0.000 0.936 145 T HN 0.374 nan 8.240 nan 0.000 0.463 146 V N 3.244 122.993 119.914 -0.274 0.000 2.427 146 V HA 0.506 4.629 4.120 0.004 0.000 0.286 146 V C 0.404 176.365 176.094 -0.222 0.000 1.034 146 V CA -0.745 61.350 62.300 -0.341 0.000 0.893 146 V CB 1.783 33.299 31.823 -0.511 0.000 0.982 146 V HN 0.822 nan 8.190 nan 0.000 0.452 147 S N 4.446 120.036 115.700 -0.183 0.000 2.422 147 S HA 0.535 5.007 4.470 0.004 0.000 0.308 147 S C -0.679 173.869 174.600 -0.087 0.000 1.097 147 S CA -0.511 57.621 58.200 -0.113 0.000 1.099 147 S CB 0.592 63.743 63.200 -0.081 0.000 0.976 147 S HN 0.569 nan 8.310 nan 0.000 0.471 148 L N 5.587 126.767 121.223 -0.072 0.000 2.302 148 L HA 0.387 4.729 4.340 0.004 0.000 0.285 148 L C 0.331 177.180 176.870 -0.034 0.000 1.090 148 L CA 0.381 55.195 54.840 -0.044 0.000 0.866 148 L CB -0.000 42.034 42.059 -0.042 0.000 1.244 148 L HN 0.853 nan 8.230 nan 0.000 0.435 149 D N 3.927 124.315 120.400 -0.021 0.000 2.730 149 D HA -0.202 4.440 4.640 0.004 0.000 0.227 149 D C 1.106 177.393 176.300 -0.021 0.000 1.196 149 D CA 1.705 55.697 54.000 -0.014 0.000 0.620 149 D CB -0.715 40.084 40.800 -0.002 0.000 1.012 149 D HN 1.048 nan 8.370 nan 0.000 0.411 150 G N -0.714 108.068 108.800 -0.030 0.000 2.905 150 G HA2 -0.286 3.677 3.960 0.004 0.000 0.199 150 G HA3 -0.286 3.677 3.960 0.004 0.000 0.199 150 G C 0.461 175.336 174.900 -0.041 0.000 1.370 150 G CA -0.014 45.067 45.100 -0.031 0.000 0.966 150 G HN 0.519 nan 8.290 nan 0.000 0.522 151 M N 4.852 124.423 119.600 -0.047 0.000 2.268 151 M HA 0.349 4.832 4.480 0.004 0.000 0.349 151 M C -1.854 174.403 176.300 -0.072 0.000 1.485 151 M CA -1.298 53.967 55.300 -0.059 0.000 1.094 151 M CB 0.728 33.292 32.600 -0.059 0.000 1.843 151 M HN 0.242 nan 8.290 nan 0.000 0.460 152 P HA 0.154 nan 4.420 nan 0.000 0.271 152 P C -1.505 175.737 177.300 -0.098 0.000 1.218 152 P CA -0.059 62.991 63.100 -0.084 0.000 0.780 152 P CB 0.675 32.336 31.700 -0.065 0.000 0.901 153 L N 2.677 123.835 121.223 -0.109 0.000 2.415 153 L HA 0.326 4.668 4.340 0.004 0.000 0.268 153 L C 0.336 177.143 176.870 -0.105 0.000 0.984 153 L CA -0.414 54.367 54.840 -0.098 0.000 0.853 153 L CB 1.670 43.664 42.059 -0.109 0.000 1.215 153 L HN 0.310 nan 8.230 nan 0.000 0.419 154 Q N 2.689 122.478 119.800 -0.020 0.000 2.322 154 Q HA 0.350 4.692 4.340 0.004 0.000 0.256 154 Q C -0.833 175.133 176.000 -0.057 0.000 0.960 154 Q CA -0.414 55.361 55.803 -0.046 0.000 0.934 154 Q CB 1.800 30.690 28.738 0.254 0.000 1.200 154 Q HN 0.575 nan 8.270 nan 0.000 0.435 155 C N 3.533 122.614 119.300 -0.366 0.000 2.319 155 C HA 0.587 5.049 4.460 0.004 0.000 0.335 155 C C -0.623 174.052 174.990 -0.524 0.000 1.274 155 C CA -0.868 57.959 59.018 -0.319 0.000 1.806 155 C CB -0.736 26.701 27.740 -0.505 0.000 2.329 155 C HN 0.681 nan 8.230 nan 0.000 0.524 156 Y N 0.480 120.818 120.300 0.064 0.000 2.477 156 Y HA 0.476 5.029 4.550 0.004 0.000 0.347 156 Y C -0.442 175.661 175.900 0.339 0.000 0.981 156 Y CA -0.865 57.341 58.100 0.176 0.000 1.033 156 Y CB 1.170 39.739 38.460 0.182 0.000 1.245 156 Y HN 0.668 nan 8.280 nan 0.000 0.455 157 Y N 3.740 124.312 120.300 0.452 0.000 2.356 157 Y HA 0.489 5.042 4.550 0.004 0.000 0.334 157 Y C -0.587 175.450 175.900 0.229 0.000 0.958 157 Y CA -1.005 57.287 58.100 0.319 0.000 1.196 157 Y CB 0.582 39.212 38.460 0.284 0.000 1.137 157 Y HN 0.694 nan 8.280 nan 0.000 0.485 158 L N 5.832 126.840 121.223 -0.359 0.000 2.728 158 L HA 0.563 4.905 4.340 0.004 0.000 0.238 158 L C 0.733 177.363 176.870 -0.400 0.000 1.143 158 L CA 0.320 55.003 54.840 -0.261 0.000 0.937 158 L CB -0.144 41.858 42.059 -0.095 0.000 1.225 158 L HN 0.896 nan 8.230 nan 0.000 0.507 159 G N -0.692 107.581 108.800 -0.877 0.000 2.340 159 G HA2 0.173 4.135 3.960 0.004 0.000 0.527 159 G HA3 0.173 4.135 3.960 0.004 0.000 0.527 159 G C -0.474 174.183 174.900 -0.404 0.000 1.381 159 G CA -0.629 44.143 45.100 -0.546 0.000 1.001 159 G HN 0.107 nan 8.290 nan 0.000 0.626 160 G N -0.914 107.833 108.800 -0.088 0.000 2.539 160 G HA2 0.722 4.684 3.960 0.004 0.000 0.258 160 G HA3 0.722 4.684 3.960 0.004 0.000 0.258 160 G C 0.787 175.574 174.900 -0.188 0.000 1.202 160 G CA 0.745 45.818 45.100 -0.045 0.000 0.851 160 G HN 1.843 nan 8.290 nan 0.000 0.556 161 G N -0.831 107.733 108.800 -0.393 0.000 3.385 161 G HA2 0.181 4.143 3.960 0.004 0.000 0.179 161 G HA3 0.181 4.143 3.960 0.004 0.000 0.179 161 G C 0.960 175.037 174.900 -1.371 0.000 1.433 161 G CA 0.766 45.291 45.100 -0.959 0.000 1.086 161 G HN 0.718 nan 8.290 nan 0.000 0.763 162 H N 1.048 119.152 119.070 -1.610 0.000 2.387 162 H HA 0.410 4.968 4.556 0.004 0.000 0.299 162 H C 0.851 175.769 175.328 -0.683 0.000 1.099 162 H CA 2.069 57.364 56.048 -1.255 0.000 1.315 162 H CB -0.089 29.183 29.762 -0.816 0.000 1.380 162 H HN 0.570 nan 8.280 nan 0.000 0.513 163 A N -1.268 121.154 122.820 -0.664 0.000 2.498 163 A HA 0.397 4.719 4.320 0.004 0.000 0.298 163 A C 1.327 178.800 177.584 -0.186 0.000 1.075 163 A CA -0.106 51.671 52.037 -0.434 0.000 0.714 163 A CB 0.584 19.284 19.000 -0.500 0.000 1.299 163 A HN 0.446 nan 8.150 nan 0.000 0.407 164 T N -1.399 113.138 114.554 -0.029 0.000 2.833 164 T HA -0.163 4.189 4.350 0.004 0.000 0.269 164 T C 0.816 175.595 174.700 0.132 0.000 1.054 164 T CA 2.002 64.130 62.100 0.046 0.000 1.135 164 T CB -0.385 68.510 68.868 0.045 0.000 0.869 164 T HN 0.726 nan 8.240 nan 0.000 0.466 165 D N 1.881 122.353 120.400 0.121 0.000 2.339 165 D HA -0.041 4.602 4.640 0.004 0.000 0.217 165 D C 0.458 176.888 176.300 0.217 0.000 1.050 165 D CA -0.440 53.623 54.000 0.104 0.000 0.856 165 D CB -1.054 39.799 40.800 0.088 0.000 0.922 165 D HN 0.785 nan 8.370 nan 0.000 0.518 166 N N 1.484 120.297 118.700 0.188 0.000 2.412 166 N HA 0.066 4.809 4.740 0.004 0.000 0.258 166 N C 0.611 176.270 175.510 0.248 0.000 1.236 166 N CA -0.215 52.930 53.050 0.158 0.000 0.882 166 N CB 0.868 39.306 38.487 -0.082 0.000 1.066 166 N HN 0.301 nan 8.380 nan 0.000 0.465 167 I N -1.186 119.534 120.570 0.251 0.000 3.436 167 I HA 0.722 4.894 4.170 0.004 0.000 0.296 167 I C -0.393 175.820 176.117 0.160 0.000 1.143 167 I CA -1.345 60.133 61.300 0.296 0.000 1.009 167 I CB 1.739 40.013 38.000 0.457 0.000 1.301 167 I HN 0.429 nan 8.210 nan 0.000 0.503 168 V N 0.204 120.231 119.914 0.187 0.000 2.876 168 V HA 0.717 4.839 4.120 0.004 0.000 0.312 168 V C -0.745 175.458 176.094 0.182 0.000 1.085 168 V CA -0.657 61.694 62.300 0.084 0.000 0.945 168 V CB 1.441 33.252 31.823 -0.019 0.000 1.017 168 V HN 0.623 nan 8.190 nan 0.000 0.428 169 V N 4.118 124.143 119.914 0.185 0.000 2.417 169 V HA 0.459 4.581 4.120 0.004 0.000 0.291 169 V C -0.517 175.726 176.094 0.249 0.000 1.024 169 V CA -0.324 62.114 62.300 0.228 0.000 0.861 169 V CB 1.613 33.573 31.823 0.229 0.000 0.985 169 V HN 1.050 nan 8.190 nan 0.000 0.436 170 W N 6.414 127.747 121.300 0.054 0.000 2.573 170 W HA 0.657 5.319 4.660 0.003 0.000 0.326 170 W C -1.688 174.870 176.519 0.065 0.000 1.049 170 W CA -1.090 56.258 57.345 0.005 0.000 1.220 170 W CB 1.706 31.247 29.460 0.135 0.000 1.373 170 W HN 0.427 nan 8.180 nan 0.000 0.507 171 L N 8.336 129.259 121.223 -0.501 0.000 2.335 171 L HA 0.237 4.579 4.340 0.004 0.000 0.268 171 L C -1.671 174.521 176.870 -1.130 0.000 1.037 171 L CA -1.796 52.678 54.840 -0.609 0.000 0.895 171 L CB 1.306 43.159 42.059 -0.342 0.000 1.266 171 L HN 0.248 nan 8.230 nan 0.000 0.439 172 P HA -0.176 nan 4.420 nan 0.000 0.218 172 P C 1.371 178.461 177.300 -0.350 0.000 1.146 172 P CA 1.272 64.014 63.100 -0.597 0.000 0.813 172 P CB 0.175 31.768 31.700 -0.177 0.000 0.778 173 T N -5.389 108.988 114.554 -0.295 0.000 3.086 173 T HA 0.164 4.516 4.350 0.004 0.000 0.250 173 T C 0.998 175.599 174.700 -0.165 0.000 1.074 173 T CA 0.176 62.172 62.100 -0.174 0.000 0.988 173 T CB -0.166 68.629 68.868 -0.122 0.000 0.988 173 T HN -0.019 nan 8.240 nan 0.000 0.530 174 E N 0.885 120.938 120.200 -0.244 0.000 2.639 174 E HA 0.173 4.526 4.350 0.004 0.000 0.225 174 E C 0.005 176.507 176.600 -0.164 0.000 0.921 174 E CA -0.237 56.068 56.400 -0.160 0.000 1.184 174 E CB 0.137 29.751 29.700 -0.142 0.000 1.160 174 E HN 0.396 nan 8.360 nan 0.000 0.547 175 N N 1.256 119.738 118.700 -0.364 0.000 2.716 175 N HA -0.201 4.541 4.740 0.004 0.000 0.250 175 N C -0.473 175.021 175.510 -0.028 0.000 1.033 175 N CA 0.835 53.731 53.050 -0.256 0.000 0.727 175 N CB -1.188 37.374 38.487 0.124 0.000 0.950 175 N HN 0.319 nan 8.380 nan 0.000 0.541 176 I N 0.908 121.346 120.570 -0.219 0.000 2.404 176 I HA 0.313 4.485 4.170 0.004 0.000 0.293 176 I C -0.060 176.185 176.117 0.213 0.000 0.992 176 I CA -0.866 60.492 61.300 0.097 0.000 1.149 176 I CB 1.848 39.880 38.000 0.054 0.000 1.315 176 I HN -0.087 nan 8.210 nan 0.000 0.446 177 L N 7.459 128.881 121.223 0.330 0.000 2.305 177 L HA 0.478 4.821 4.340 0.004 0.000 0.284 177 L C -1.197 175.796 176.870 0.205 0.000 1.013 177 L CA -0.243 54.748 54.840 0.251 0.000 0.819 177 L CB 1.225 43.314 42.059 0.049 0.000 1.227 177 L HN 0.371 nan 8.230 nan 0.000 0.417 178 F N 4.683 124.642 119.950 0.015 0.000 2.335 178 F HA 0.550 5.079 4.527 0.003 0.000 0.365 178 F C 1.043 176.838 175.800 -0.008 0.000 1.122 178 F CA -0.760 57.238 58.000 -0.003 0.000 1.151 178 F CB 1.170 40.165 39.000 -0.009 0.000 1.282 178 F HN 0.597 nan 8.300 nan 0.000 0.513 179 G N 3.300 111.896 108.800 -0.341 0.000 2.551 179 G HA2 0.355 4.317 3.960 0.004 0.000 0.216 179 G HA3 0.355 4.317 3.960 0.004 0.000 0.216 179 G C 0.856 175.464 174.900 -0.486 0.000 1.137 179 G CA 0.448 45.347 45.100 -0.334 0.000 0.798 179 G HN 1.295 nan 8.290 nan 0.000 0.536 180 G N -1.056 107.221 108.800 -0.871 0.000 2.698 180 G HA2 -0.271 3.691 3.960 0.004 0.000 0.233 180 G HA3 -0.271 3.691 3.960 0.004 0.000 0.233 180 G C 0.829 175.552 174.900 -0.295 0.000 1.352 180 G CA -0.095 44.625 45.100 -0.634 0.000 0.879 180 G HN 0.656 nan 8.290 nan 0.000 0.567 181 C N 0.818 119.982 119.300 -0.226 0.000 2.511 181 C HA 0.164 4.626 4.460 0.004 0.000 0.277 181 C C 2.808 177.715 174.990 -0.139 0.000 1.451 181 C CA 1.550 60.423 59.018 -0.241 0.000 1.735 181 C CB -2.117 25.281 27.740 -0.570 0.000 1.704 181 C HN 0.671 nan 8.230 nan 0.000 0.571 182 M N -0.792 118.745 119.600 -0.104 0.000 2.492 182 M HA 0.177 4.659 4.480 0.004 0.000 0.262 182 M C 0.185 176.674 176.300 0.316 0.000 1.090 182 M CA 1.600 56.926 55.300 0.043 0.000 1.110 182 M CB -0.147 32.402 32.600 -0.085 0.000 1.407 182 M HN 0.154 nan 8.290 nan 0.000 0.470 183 L N 1.997 123.294 121.223 0.124 0.000 2.307 183 L HA 0.531 4.874 4.340 0.004 0.000 0.284 183 L C -0.486 176.450 176.870 0.111 0.000 1.023 183 L CA -0.829 54.086 54.840 0.125 0.000 0.810 183 L CB 1.472 43.562 42.059 0.052 0.000 1.231 183 L HN 0.002 nan 8.230 nan 0.000 0.423 184 K N 2.052 122.527 120.400 0.126 0.000 2.098 184 K HA 0.229 4.552 4.320 0.004 0.000 0.258 184 K C -0.428 176.258 176.600 0.143 0.000 0.973 184 K CA -0.528 55.833 56.287 0.123 0.000 0.898 184 K CB 0.926 33.485 32.500 0.098 0.000 1.057 184 K HN 0.590 nan 8.250 nan 0.000 0.447 185 D N 1.083 121.551 120.400 0.114 0.000 2.313 185 D HA 0.010 4.652 4.640 0.004 0.000 0.247 185 D C -0.011 176.293 176.300 0.007 0.000 1.094 185 D CA -0.388 53.649 54.000 0.061 0.000 0.925 185 D CB 0.863 41.683 40.800 0.034 0.000 1.188 185 D HN 0.335 nan 8.370 nan 0.000 0.430 186 N N 0.650 119.270 118.700 -0.134 0.000 2.405 186 N HA -0.175 4.568 4.740 0.004 0.000 0.189 186 N C 0.742 176.029 175.510 -0.371 0.000 1.021 186 N CA 1.095 53.905 53.050 -0.399 0.000 0.891 186 N CB -0.015 38.307 38.487 -0.274 0.000 0.955 186 N HN 0.474 nan 8.380 nan 0.000 0.443 187 Q N -0.600 119.115 119.800 -0.142 0.000 2.219 187 Q HA 0.353 4.696 4.340 0.004 0.000 0.209 187 Q C -0.310 175.706 176.000 0.028 0.000 0.854 187 Q CA -0.175 55.591 55.803 -0.063 0.000 0.960 187 Q CB 0.680 29.395 28.738 -0.038 0.000 1.116 187 Q HN 0.201 nan 8.270 nan 0.000 0.500 188 A N 0.250 123.133 122.820 0.105 0.000 2.289 188 A HA 0.431 4.753 4.320 0.004 0.000 0.298 188 A C 0.954 178.659 177.584 0.201 0.000 1.208 188 A CA -0.113 52.010 52.037 0.143 0.000 0.845 188 A CB 0.378 19.450 19.000 0.120 0.000 1.125 188 A HN 0.303 nan 8.150 nan 0.000 0.517 189 T N -0.675 113.940 114.554 0.101 0.000 3.015 189 T HA 0.180 4.532 4.350 0.004 0.000 0.250 189 T C 0.970 175.685 174.700 0.024 0.000 1.057 189 T CA 0.697 62.837 62.100 0.066 0.000 1.066 189 T CB -0.162 68.741 68.868 0.058 0.000 0.959 189 T HN 0.743 nan 8.240 nan 0.000 0.488 190 S N 0.285 116.001 115.700 0.027 0.000 2.578 190 S HA 0.506 4.978 4.470 0.004 0.000 0.283 190 S C 0.936 175.520 174.600 -0.027 0.000 1.195 190 S CA -0.974 57.236 58.200 0.017 0.000 1.050 190 S CB 1.070 64.297 63.200 0.045 0.000 1.012 190 S HN 0.389 nan 8.310 nan 0.000 0.511 191 I N 3.610 124.146 120.570 -0.056 0.000 2.876 191 I HA 0.240 4.412 4.170 0.004 0.000 0.264 191 I C 1.242 177.317 176.117 -0.071 0.000 1.204 191 I CA 1.259 62.483 61.300 -0.127 0.000 1.485 191 I CB -0.811 37.025 38.000 -0.273 0.000 1.103 191 I HN 1.060 nan 8.210 nan 0.000 0.446 192 G N 1.571 110.341 108.800 -0.051 0.000 2.527 192 G HA2 -0.426 3.536 3.960 0.004 0.000 0.268 192 G HA3 -0.426 3.536 3.960 0.004 0.000 0.268 192 G C 0.049 174.882 174.900 -0.111 0.000 1.175 192 G CA 0.324 45.365 45.100 -0.098 0.000 0.962 192 G HN 0.546 nan 8.290 nan 0.000 0.560 193 N N 1.905 120.402 118.700 -0.340 0.000 2.605 193 N HA 0.312 5.055 4.740 0.004 0.000 0.282 193 N C 1.248 176.735 175.510 -0.039 0.000 1.206 193 N CA 0.645 53.555 53.050 -0.233 0.000 1.074 193 N CB -0.599 37.564 38.487 -0.539 0.000 1.434 193 N HN 0.898 nan 8.380 nan 0.000 0.506 194 I N -0.266 120.303 120.570 -0.001 0.000 3.850 194 I HA 0.260 4.432 4.170 0.004 0.000 0.333 194 I C 0.427 176.545 176.117 0.001 0.000 1.511 194 I CA -0.374 60.909 61.300 -0.029 0.000 1.199 194 I CB 0.071 38.035 38.000 -0.061 0.000 1.217 194 I HN 0.124 nan 8.210 nan 0.000 0.423 195 S N 1.091 116.811 115.700 0.033 0.000 2.402 195 S HA -0.057 4.415 4.470 0.004 0.000 0.229 195 S C 1.069 175.727 174.600 0.096 0.000 1.021 195 S CA 1.191 59.444 58.200 0.088 0.000 0.974 195 S CB -0.137 63.141 63.200 0.131 0.000 0.800 195 S HN 0.640 nan 8.310 nan 0.000 0.484 196 D N 0.589 121.016 120.400 0.045 0.000 2.503 196 D HA 0.353 4.996 4.640 0.004 0.000 0.218 196 D C 0.403 176.651 176.300 -0.087 0.000 1.183 196 D CA 0.027 54.078 54.000 0.084 0.000 0.827 196 D CB 0.522 41.465 40.800 0.238 0.000 1.034 196 D HN 0.287 nan 8.370 nan 0.000 0.510 197 A N 1.212 123.927 122.820 -0.176 0.000 2.448 197 A HA 0.087 4.410 4.320 0.004 0.000 0.239 197 A C 0.283 177.817 177.584 -0.084 0.000 1.080 197 A CA 0.303 52.196 52.037 -0.240 0.000 0.779 197 A CB 0.460 19.381 19.000 -0.131 0.000 1.026 197 A HN -0.037 nan 8.150 nan 0.000 0.499 198 D N 1.542 121.885 120.400 -0.095 0.000 2.456 198 D HA 0.306 4.948 4.640 0.004 0.000 0.287 198 D C 1.062 177.437 176.300 0.125 0.000 1.186 198 D CA -0.237 53.770 54.000 0.013 0.000 0.916 198 D CB 0.156 40.950 40.800 -0.009 0.000 1.029 198 D HN 0.156 nan 8.370 nan 0.000 0.498 199 V N 1.319 121.356 119.914 0.205 0.000 2.469 199 V HA -0.205 3.917 4.120 0.004 0.000 0.251 199 V C 2.209 178.439 176.094 0.226 0.000 1.064 199 V CA 1.851 64.335 62.300 0.306 0.000 1.066 199 V CB -1.333 30.671 31.823 0.301 0.000 0.667 199 V HN 0.376 nan 8.190 nan 0.000 0.461 200 T N 0.804 115.450 114.554 0.154 0.000 2.788 200 T HA -0.054 4.299 4.350 0.004 0.000 0.268 200 T C 2.009 176.777 174.700 0.113 0.000 1.044 200 T CA 1.862 64.030 62.100 0.113 0.000 1.139 200 T CB -0.331 68.585 68.868 0.081 0.000 0.867 200 T HN 0.686 nan 8.240 nan 0.000 0.454 201 A N 0.263 123.158 122.820 0.125 0.000 1.997 201 A HA 0.094 4.416 4.320 0.004 0.000 0.212 201 A C 1.967 179.658 177.584 0.179 0.000 1.178 201 A CA 0.231 52.333 52.037 0.109 0.000 0.698 201 A CB -0.824 18.214 19.000 0.063 0.000 0.842 201 A HN 0.523 nan 8.150 nan 0.000 0.458 202 W N 1.603 122.902 121.300 -0.002 0.000 2.277 202 W HA -0.196 4.466 4.660 0.004 0.000 0.327 202 W C -1.236 175.274 176.519 -0.014 0.000 1.284 202 W CA 2.749 60.088 57.345 -0.010 0.000 1.277 202 W CB -1.872 27.585 29.460 -0.006 0.000 1.141 202 W HN 0.263 nan 8.180 nan 0.000 0.482 203 P HA -0.161 nan 4.420 nan 0.000 0.218 203 P C 1.483 178.825 177.300 0.071 0.000 1.149 203 P CA 2.622 65.767 63.100 0.074 0.000 0.817 203 P CB -0.201 31.515 31.700 0.026 0.000 0.785 204 K N -1.232 119.213 120.400 0.075 0.000 2.116 204 K HA 0.002 4.324 4.320 0.004 0.000 0.203 204 K C 1.914 178.534 176.600 0.033 0.000 1.052 204 K CA 1.403 57.714 56.287 0.039 0.000 0.952 204 K CB -0.960 31.558 32.500 0.030 0.000 0.729 204 K HN 0.132 nan 8.250 nan 0.000 0.446 205 T N 2.552 117.140 114.554 0.057 0.000 2.746 205 T HA -0.087 4.265 4.350 0.004 0.000 0.267 205 T C 1.970 176.704 174.700 0.057 0.000 1.039 205 T CA 1.030 63.148 62.100 0.029 0.000 1.142 205 T CB -0.238 68.640 68.868 0.016 0.000 0.866 205 T HN 0.092 nan 8.240 nan 0.000 0.444 206 L N 0.978 122.272 121.223 0.118 0.000 2.046 206 L HA -0.128 4.214 4.340 0.004 0.000 0.208 206 L C 2.577 179.469 176.870 0.038 0.000 1.077 206 L CA 1.185 56.082 54.840 0.095 0.000 0.747 206 L CB -0.633 41.484 42.059 0.096 0.000 0.896 206 L HN 0.191 nan 8.230 nan 0.000 0.432 207 D N 0.400 120.811 120.400 0.017 0.000 2.123 207 D HA -0.186 4.456 4.640 0.004 0.000 0.196 207 D C 2.153 178.433 176.300 -0.034 0.000 0.992 207 D CA 1.291 55.284 54.000 -0.011 0.000 0.833 207 D CB -0.041 40.750 40.800 -0.015 0.000 0.954 207 D HN 0.324 nan 8.370 nan 0.000 0.455 208 K N 0.375 120.754 120.400 -0.035 0.000 2.211 208 K HA -0.056 4.266 4.320 0.004 0.000 0.203 208 K C 2.150 178.698 176.600 -0.086 0.000 1.050 208 K CA 0.349 56.592 56.287 -0.074 0.000 0.945 208 K CB 0.194 32.652 32.500 -0.070 0.000 0.732 208 K HN 0.016 nan 8.250 nan 0.000 0.451 209 V N 2.405 122.316 119.914 -0.005 0.000 2.379 209 V HA -0.245 3.878 4.120 0.004 0.000 0.245 209 V C 2.302 178.443 176.094 0.078 0.000 1.044 209 V CA 1.840 64.199 62.300 0.099 0.000 1.036 209 V CB -0.435 31.451 31.823 0.105 0.000 0.664 209 V HN 0.397 nan 8.190 nan 0.000 0.453 210 K N 1.517 121.922 120.400 0.008 0.000 2.148 210 K HA -0.045 4.277 4.320 0.004 0.000 0.204 210 K C 2.073 178.616 176.600 -0.096 0.000 1.050 210 K CA 1.620 57.896 56.287 -0.018 0.000 0.942 210 K CB -0.412 32.079 32.500 -0.014 0.000 0.724 210 K HN 0.327 nan 8.250 nan 0.000 0.446 211 A N 1.925 124.663 122.820 -0.136 0.000 1.929 211 A HA -0.071 4.251 4.320 0.004 0.000 0.216 211 A C 1.868 179.257 177.584 -0.326 0.000 1.176 211 A CA 1.312 53.239 52.037 -0.184 0.000 0.628 211 A CB -0.257 18.650 19.000 -0.155 0.000 0.816 211 A HN 0.351 nan 8.150 nan 0.000 0.444 212 K N -1.636 118.450 120.400 -0.523 0.000 2.228 212 K HA 0.038 4.360 4.320 0.004 0.000 0.202 212 K C -0.670 175.083 176.600 -1.413 0.000 1.051 212 K CA 0.693 56.356 56.287 -1.041 0.000 0.960 212 K CB 0.007 31.587 32.500 -1.534 0.000 0.743 212 K HN 0.523 nan 8.250 nan 0.000 0.458 213 F N 0.839 120.535 119.950 -0.423 0.000 2.523 213 F HA 0.225 4.754 4.527 0.004 0.000 0.322 213 F C -1.786 173.845 175.800 -0.281 0.000 1.361 213 F CA -1.919 55.759 58.000 -0.536 0.000 1.151 213 F CB 1.105 39.645 39.000 -0.767 0.000 1.391 213 F HN -0.118 nan 8.300 nan 0.000 0.566 214 P HA -0.127 nan 4.420 nan 0.000 0.219 214 P C 1.259 178.562 177.300 0.006 0.000 1.150 214 P CA 1.206 64.276 63.100 -0.049 0.000 0.814 214 P CB 0.231 31.892 31.700 -0.066 0.000 0.787 215 S N -1.026 114.696 115.700 0.037 0.000 2.671 215 S HA 0.338 4.810 4.470 0.004 0.000 0.220 215 S C 1.074 175.787 174.600 0.188 0.000 0.951 215 S CA -0.361 57.902 58.200 0.105 0.000 0.932 215 S CB -0.983 62.300 63.200 0.138 0.000 0.777 215 S HN 0.218 nan 8.310 nan 0.000 0.508 216 A N 2.032 124.966 122.820 0.190 0.000 2.548 216 A HA 0.301 4.624 4.320 0.004 0.000 0.247 216 A C 1.386 179.058 177.584 0.148 0.000 1.067 216 A CA -0.273 51.940 52.037 0.293 0.000 0.757 216 A CB 0.026 19.165 19.000 0.232 0.000 0.996 216 A HN 0.608 nan 8.150 nan 0.000 0.504 217 R N 1.995 122.560 120.500 0.109 0.000 2.055 217 R HA 0.031 4.373 4.340 0.004 0.000 0.226 217 R C -0.551 175.586 176.300 -0.272 0.000 1.135 217 R CA 0.987 57.011 56.100 -0.128 0.000 0.959 217 R CB -0.021 30.178 30.300 -0.169 0.000 0.854 217 R HN 0.743 nan 8.270 nan 0.000 0.431 218 Y N -0.398 119.978 120.300 0.126 0.000 2.429 218 Y HA 0.482 5.035 4.550 0.004 0.000 0.342 218 Y C -0.821 175.165 175.900 0.143 0.000 1.004 218 Y CA -1.107 57.070 58.100 0.128 0.000 1.075 218 Y CB 2.548 41.034 38.460 0.043 0.000 1.214 218 Y HN -0.270 nan 8.280 nan 0.000 0.455 219 V N 4.000 124.123 119.914 0.349 0.000 2.482 219 V HA 0.361 4.484 4.120 0.004 0.000 0.295 219 V C -0.975 175.270 176.094 0.253 0.000 1.026 219 V CA -0.853 61.590 62.300 0.237 0.000 0.856 219 V CB 1.631 33.548 31.823 0.158 0.000 1.001 219 V HN 0.509 nan 8.190 nan 0.000 0.424 220 V N 7.959 128.010 119.914 0.228 0.000 2.398 220 V HA 0.524 4.647 4.120 0.004 0.000 0.286 220 V C -2.029 174.150 176.094 0.141 0.000 1.026 220 V CA -1.558 60.888 62.300 0.243 0.000 0.868 220 V CB 2.010 34.005 31.823 0.287 0.000 0.982 220 V HN 0.699 nan 8.190 nan 0.000 0.443 221 P HA 0.284 nan 4.420 nan 0.000 0.283 221 P C 0.785 178.047 177.300 -0.064 0.000 1.278 221 P CA -0.354 62.737 63.100 -0.016 0.000 0.834 221 P CB 1.887 33.611 31.700 0.039 0.000 1.150 222 G N -0.427 108.279 108.800 -0.156 0.000 2.443 222 G HA2 -0.071 3.891 3.960 0.004 0.000 0.219 222 G HA3 -0.071 3.891 3.960 0.004 0.000 0.219 222 G C 0.468 175.026 174.900 -0.571 0.000 1.131 222 G CA 0.729 45.660 45.100 -0.282 0.000 0.775 222 G HN 0.607 nan 8.290 nan 0.000 0.547 223 H N -1.112 117.944 119.070 -0.023 0.000 2.856 223 H HA 0.500 5.058 4.556 0.004 0.000 0.355 223 H C 0.500 175.830 175.328 0.003 0.000 1.079 223 H CA -0.071 55.967 56.048 -0.017 0.000 1.240 223 H CB 1.617 31.352 29.762 -0.045 0.000 1.701 223 H HN 0.507 nan 8.280 nan 0.000 0.527 224 G N 2.628 111.485 108.800 0.096 0.000 2.549 224 G HA2 -0.178 3.785 3.960 0.004 0.000 0.404 224 G HA3 -0.178 3.785 3.960 0.004 0.000 0.404 224 G C -0.982 173.947 174.900 0.047 0.000 1.292 224 G CA -0.865 44.274 45.100 0.064 0.000 0.935 224 G HN 0.554 nan 8.290 nan 0.000 0.512 225 D N 0.301 120.707 120.400 0.008 0.000 2.372 225 D HA 0.473 5.116 4.640 0.004 0.000 0.243 225 D C 0.769 177.057 176.300 -0.020 0.000 1.121 225 D CA 0.783 54.754 54.000 -0.047 0.000 0.898 225 D CB 0.681 41.399 40.800 -0.136 0.000 1.202 225 D HN 0.511 nan 8.370 nan 0.000 0.428 226 Y N -0.312 120.001 120.300 0.023 0.000 2.436 226 Y HA 0.655 5.207 4.550 0.004 0.000 0.336 226 Y C 0.753 176.700 175.900 0.080 0.000 1.318 226 Y CA -0.626 57.506 58.100 0.054 0.000 1.493 226 Y CB 0.516 39.007 38.460 0.052 0.000 1.547 226 Y HN 0.450 nan 8.280 nan 0.000 0.549 227 G N -1.329 107.644 108.800 0.288 0.000 2.435 227 G HA2 0.434 4.396 3.960 0.004 0.000 0.228 227 G HA3 0.434 4.396 3.960 0.004 0.000 0.228 227 G C -0.773 174.255 174.900 0.212 0.000 1.198 227 G CA -0.383 44.821 45.100 0.173 0.000 0.948 227 G HN 1.081 nan 8.290 nan 0.000 0.487 228 G N -1.495 107.363 108.800 0.096 0.000 2.795 228 G HA2 0.536 4.498 3.960 0.004 0.000 0.267 228 G HA3 0.536 4.498 3.960 0.004 0.000 0.267 228 G C 1.370 176.307 174.900 0.061 0.000 1.362 228 G CA 1.307 46.445 45.100 0.064 0.000 1.048 228 G HN 1.519 nan 8.290 nan 0.000 0.547 229 T N -1.257 113.324 114.554 0.046 0.000 2.969 229 T HA -0.157 4.196 4.350 0.004 0.000 0.271 229 T C 1.676 176.399 174.700 0.038 0.000 1.127 229 T CA 1.879 64.004 62.100 0.043 0.000 1.102 229 T CB -0.177 68.709 68.868 0.030 0.000 0.855 229 T HN 0.624 nan 8.240 nan 0.000 0.536 230 E N 1.755 121.975 120.200 0.033 0.000 2.418 230 E HA -0.050 4.302 4.350 0.004 0.000 0.197 230 E C 1.954 178.589 176.600 0.060 0.000 1.026 230 E CA 0.415 56.835 56.400 0.034 0.000 0.862 230 E CB -0.632 29.076 29.700 0.015 0.000 0.799 230 E HN 0.553 nan 8.360 nan 0.000 0.518 231 L N 0.344 121.606 121.223 0.065 0.000 2.291 231 L HA 0.011 4.353 4.340 0.004 0.000 0.214 231 L C 2.544 179.473 176.870 0.098 0.000 1.120 231 L CA 0.612 55.509 54.840 0.096 0.000 0.799 231 L CB -0.460 41.649 42.059 0.083 0.000 0.925 231 L HN 0.067 nan 8.230 nan 0.000 0.446 232 I N -0.046 120.564 120.570 0.068 0.000 2.202 232 I HA -0.250 3.922 4.170 0.004 0.000 0.242 232 I C 2.600 178.737 176.117 0.034 0.000 1.091 232 I CA 1.104 62.435 61.300 0.051 0.000 1.368 232 I CB -0.187 37.839 38.000 0.043 0.000 1.058 232 I HN 0.181 nan 8.210 nan 0.000 0.410 233 E N 0.534 120.757 120.200 0.038 0.000 2.072 233 E HA -0.277 4.075 4.350 0.004 0.000 0.191 233 E C 2.080 178.694 176.600 0.024 0.000 0.985 233 E CA 1.450 57.863 56.400 0.021 0.000 0.801 233 E CB -0.269 29.446 29.700 0.025 0.000 0.750 233 E HN 0.474 nan 8.360 nan 0.000 0.452 234 H N -0.771 118.283 119.070 -0.027 0.000 2.352 234 H HA -0.068 4.490 4.556 0.004 0.000 0.299 234 H C 1.750 177.044 175.328 -0.057 0.000 1.097 234 H CA 2.397 58.425 56.048 -0.034 0.000 1.311 234 H CB -0.287 29.461 29.762 -0.023 0.000 1.377 234 H HN 0.139 nan 8.280 nan 0.000 0.504 235 T N 0.031 114.515 114.554 -0.116 0.000 2.857 235 T HA -0.097 4.255 4.350 0.004 0.000 0.266 235 T C 1.904 176.438 174.700 -0.275 0.000 1.048 235 T CA 1.252 63.223 62.100 -0.214 0.000 1.139 235 T CB -0.129 68.696 68.868 -0.072 0.000 0.874 235 T HN 0.328 nan 8.240 nan 0.000 0.455 236 K N 0.823 121.119 120.400 -0.174 0.000 2.152 236 K HA -0.167 4.155 4.320 0.004 0.000 0.206 236 K C 2.324 178.810 176.600 -0.190 0.000 1.048 236 K CA 1.332 57.516 56.287 -0.171 0.000 0.933 236 K CB -0.003 32.445 32.500 -0.086 0.000 0.721 236 K HN 0.351 nan 8.250 nan 0.000 0.447 237 Q N 0.071 119.755 119.800 -0.194 0.000 2.123 237 Q HA 0.025 4.368 4.340 0.004 0.000 0.196 237 Q C 2.044 177.917 176.000 -0.211 0.000 0.958 237 Q CA 1.089 56.786 55.803 -0.176 0.000 0.841 237 Q CB 0.102 28.754 28.738 -0.144 0.000 0.915 237 Q HN 0.314 nan 8.270 nan 0.000 0.455 238 I N 0.037 120.421 120.570 -0.309 0.000 2.264 238 I HA -0.286 3.886 4.170 0.004 0.000 0.248 238 I C 1.912 177.893 176.117 -0.226 0.000 1.111 238 I CA 0.906 62.041 61.300 -0.276 0.000 1.382 238 I CB -0.115 37.678 38.000 -0.346 0.000 1.060 238 I HN 0.090 nan 8.210 nan 0.000 0.418 239 V N 0.440 120.158 119.914 -0.327 0.000 2.273 239 V HA -0.222 3.900 4.120 0.004 0.000 0.242 239 V C 1.938 177.953 176.094 -0.132 0.000 1.035 239 V CA 2.048 64.149 62.300 -0.332 0.000 1.013 239 V CB -0.963 30.463 31.823 -0.662 0.000 0.652 239 V HN 0.408 nan 8.190 nan 0.000 0.452 240 N N -0.039 118.576 118.700 -0.141 0.000 2.091 240 N HA -0.324 4.418 4.740 0.004 0.000 0.193 240 N C 1.994 177.468 175.510 -0.059 0.000 1.021 240 N CA 1.780 54.782 53.050 -0.080 0.000 0.862 240 N CB -0.153 38.287 38.487 -0.078 0.000 1.018 240 N HN 0.579 nan 8.380 nan 0.000 0.429 241 Q N -0.008 119.754 119.800 -0.063 0.000 2.061 241 Q HA -0.270 4.072 4.340 0.004 0.000 0.204 241 Q C 1.964 177.945 176.000 -0.031 0.000 0.984 241 Q CA 1.595 57.370 55.803 -0.046 0.000 0.846 241 Q CB -0.237 28.474 28.738 -0.044 0.000 0.902 241 Q HN 0.543 nan 8.270 nan 0.000 0.421 242 Y N 0.767 121.009 120.300 -0.097 0.000 2.224 242 Y HA -0.197 4.355 4.550 0.004 0.000 0.289 242 Y C 1.849 177.722 175.900 -0.045 0.000 1.146 242 Y CA 1.641 59.700 58.100 -0.068 0.000 1.182 242 Y CB -0.159 38.251 38.460 -0.083 0.000 0.983 242 Y HN 0.149 nan 8.280 nan 0.000 0.524 243 I N -0.037 120.471 120.570 -0.105 0.000 2.226 243 I HA -0.289 3.883 4.170 0.004 0.000 0.245 243 I C 2.066 178.075 176.117 -0.180 0.000 1.100 243 I CA 1.809 63.027 61.300 -0.136 0.000 1.374 243 I CB -0.289 37.698 38.000 -0.023 0.000 1.057 243 I HN 0.275 nan 8.210 nan 0.000 0.413 244 E N 0.563 120.682 120.200 -0.135 0.000 2.028 244 E HA -0.166 4.187 4.350 0.004 0.000 0.190 244 E C 2.166 178.682 176.600 -0.141 0.000 0.984 244 E CA 1.539 57.871 56.400 -0.113 0.000 0.800 244 E CB -0.117 29.539 29.700 -0.074 0.000 0.758 244 E HN 0.417 nan 8.360 nan 0.000 0.448 245 S N -0.272 115.333 115.700 -0.159 0.000 2.528 245 S HA -0.166 4.306 4.470 0.004 0.000 0.244 245 S C 1.776 176.263 174.600 -0.188 0.000 0.982 245 S CA 1.591 59.705 58.200 -0.143 0.000 0.953 245 S CB -0.548 62.589 63.200 -0.105 0.000 0.754 245 S HN 0.389 nan 8.310 nan 0.000 0.529 246 T N -3.031 111.351 114.554 -0.287 0.000 2.989 246 T HA 0.280 4.632 4.350 0.004 0.000 0.250 246 T C 0.943 175.542 174.700 -0.169 0.000 0.981 246 T CA 0.361 62.302 62.100 -0.264 0.000 0.980 246 T CB -0.452 68.134 68.868 -0.470 0.000 1.133 246 T HN 0.283 nan 8.240 nan 0.000 0.489 247 S N 0.000 115.601 115.700 -0.165 0.000 2.498 247 S HA 0.000 4.472 4.470 0.004 0.000 0.327 247 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 247 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517