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 1wu8_1_B DATA FIRST_RESID 2 DATA SEQUENCE ITLTTDFGLK GPYVGEXKVA XLRINPNAKI VDVTHSVTRH SILEGSFVXE DATA SEQUENCE QVVKYSPKGT VHVGVIDPGV GTERRAIVIE GDQYLVVPDN GLATLPLKHI DATA SEQUENCE KVKSVYEIIP DKIRKFTGWE ISSTFHGRDI FGPAGALIEK GIHPEEFGRE DATA SEQUENCE IPVDSIVKLN VEPRKEGDVW ILKVIYIDDF GNVILNLENY EKPRTVELLD DATA SEQUENCE FNLRLPYLET YGLVEKGEXL ALPGSHDYLE IAVNXGSAAE RLNVKVGDEL DATA SEQUENCE RVRLL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.079 176.117 -0.064 0.000 1.063 2 I CA 0.000 61.248 61.300 -0.088 0.000 1.566 2 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 3 T N 4.016 118.520 114.554 -0.083 0.000 2.929 3 T HA 0.859 5.210 4.350 0.001 0.000 0.284 3 T C -0.696 174.023 174.700 0.032 0.000 1.014 3 T CA -0.736 61.363 62.100 -0.002 0.000 1.051 3 T CB 1.810 70.732 68.868 0.090 0.000 1.028 3 T HN 0.439 nan 8.240 nan 0.000 0.485 4 L N 1.868 123.100 121.223 0.016 0.000 2.381 4 L HA 0.558 4.898 4.340 0.001 0.000 0.274 4 L C -0.472 176.331 176.870 -0.112 0.000 0.988 4 L CA -0.809 54.039 54.840 0.014 0.000 0.824 4 L CB 2.487 44.621 42.059 0.125 0.000 1.263 4 L HN 0.831 nan 8.230 nan 0.000 0.410 5 T N 0.936 115.424 114.554 -0.111 0.000 2.881 5 T HA 0.642 4.992 4.350 0.001 0.000 0.291 5 T C -0.208 174.380 174.700 -0.187 0.000 0.990 5 T CA -0.577 61.415 62.100 -0.180 0.000 0.976 5 T CB 1.862 70.658 68.868 -0.120 0.000 0.970 5 T HN 0.785 nan 8.240 nan 0.000 0.438 6 T N -0.915 113.514 114.554 -0.210 0.000 2.731 6 T HA 0.557 4.907 4.350 0.001 0.000 0.300 6 T C -1.064 173.566 174.700 -0.116 0.000 1.283 6 T CA -0.754 61.166 62.100 -0.301 0.000 1.005 6 T CB 1.966 70.225 68.868 -1.013 0.000 1.420 6 T HN 0.411 nan 8.240 nan 0.000 0.503 7 D N -0.285 120.098 120.400 -0.028 0.000 2.571 7 D HA 0.169 4.810 4.640 0.001 0.000 0.239 7 D C 0.783 177.239 176.300 0.260 0.000 1.267 7 D CA -0.467 53.588 54.000 0.092 0.000 0.823 7 D CB -0.333 40.492 40.800 0.042 0.000 1.056 7 D HN 0.334 nan 8.370 nan 0.000 0.494 8 F N 2.478 122.482 119.950 0.090 0.000 2.202 8 F HA 0.225 4.753 4.527 0.000 0.000 0.301 8 F C 1.976 177.852 175.800 0.126 0.000 1.082 8 F CA 1.021 59.072 58.000 0.085 0.000 1.313 8 F CB -1.008 38.062 39.000 0.118 0.000 1.024 8 F HN 0.313 nan 8.300 nan 0.000 0.495 9 G N -0.416 108.565 108.800 0.300 0.000 2.663 9 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 9 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 9 G C 0.065 175.060 174.900 0.160 0.000 1.288 9 G CA -0.321 44.889 45.100 0.183 0.000 0.836 9 G HN 0.166 nan 8.290 nan 0.000 0.584 10 L N -0.487 120.792 121.223 0.095 0.000 2.609 10 L HA 0.339 4.679 4.340 0.001 0.000 0.230 10 L C 1.741 178.619 176.870 0.013 0.000 1.087 10 L CA 0.381 55.259 54.840 0.064 0.000 0.874 10 L CB 0.191 42.288 42.059 0.063 0.000 1.114 10 L HN 0.491 nan 8.230 nan 0.000 0.488 11 K N 1.490 121.887 120.400 -0.004 0.000 2.363 11 K HA 0.438 4.759 4.320 0.001 0.000 0.240 11 K C -0.209 176.328 176.600 -0.105 0.000 1.169 11 K CA -0.038 56.224 56.287 -0.042 0.000 1.131 11 K CB 0.017 32.500 32.500 -0.029 0.000 1.771 11 K HN 0.177 nan 8.250 nan 0.000 0.380 12 G N 1.446 110.157 108.800 -0.150 0.000 2.325 12 G HA2 0.102 4.062 3.960 0.001 0.000 0.295 12 G HA3 0.102 4.062 3.960 0.001 0.000 0.295 12 G C -2.563 172.166 174.900 -0.285 0.000 1.274 12 G CA -0.702 44.216 45.100 -0.302 0.000 0.857 12 G HN 0.257 nan 8.290 nan 0.000 0.499 13 P HA 0.202 nan 4.420 nan 0.000 0.272 13 P C 0.679 177.947 177.300 -0.053 0.000 1.276 13 P CA 0.136 63.114 63.100 -0.204 0.000 0.871 13 P CB 0.380 31.978 31.700 -0.170 0.000 1.313 14 Y N 1.072 121.367 120.300 -0.009 0.000 2.081 14 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 14 Y C 2.641 178.735 175.900 0.323 0.000 1.163 14 Y CA 0.602 58.724 58.100 0.037 0.000 1.135 14 Y CB -1.794 36.454 38.460 -0.352 0.000 0.970 14 Y HN -0.242 nan 8.280 nan 0.000 0.498 15 V N -0.195 119.929 119.914 0.350 0.000 2.343 15 V HA -0.249 3.872 4.120 0.001 0.000 0.247 15 V C 2.570 178.737 176.094 0.122 0.000 1.051 15 V CA 1.944 64.335 62.300 0.152 0.000 1.036 15 V CB -1.473 30.216 31.823 -0.222 0.000 0.654 15 V HN 0.570 nan 8.190 nan 0.000 0.451 16 G N -0.739 108.114 108.800 0.087 0.000 2.421 16 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 16 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 16 G C 0.799 175.741 174.900 0.070 0.000 1.171 16 G CA 0.260 45.394 45.100 0.056 0.000 0.775 16 G HN 0.540 nan 8.290 nan 0.000 0.543 20 V N 0.676 120.593 119.914 0.005 0.000 2.515 20 V HA 0.095 4.215 4.120 0.001 0.000 0.250 20 V C 1.290 177.367 176.094 -0.028 0.000 1.058 20 V CA 1.170 63.459 62.300 -0.019 0.000 1.064 20 V CB -1.027 30.768 31.823 -0.046 0.000 0.675 20 V HN 0.283 nan 8.190 nan 0.000 0.461 24 R N 1.049 121.592 120.500 0.072 0.000 2.091 24 R HA -0.009 4.331 4.340 0.001 0.000 0.238 24 R C 1.925 178.284 176.300 0.098 0.000 1.136 24 R CA 1.809 57.972 56.100 0.105 0.000 0.959 24 R CB -0.119 30.298 30.300 0.195 0.000 0.856 24 R HN 0.385 nan 8.270 nan 0.000 0.437 25 I N -0.627 119.999 120.570 0.093 0.000 2.584 25 I HA -0.110 4.060 4.170 0.001 0.000 0.255 25 I C 0.788 176.902 176.117 -0.006 0.000 1.145 25 I CA 0.728 62.046 61.300 0.030 0.000 1.462 25 I CB 0.022 38.011 38.000 -0.018 0.000 1.102 25 I HN 0.141 nan 8.210 nan 0.000 0.433 26 N N 0.978 119.676 118.700 -0.004 0.000 2.710 26 N HA 0.158 4.898 4.740 0.001 0.000 0.244 26 N C -2.145 173.362 175.510 -0.004 0.000 1.321 26 N CA -1.114 51.925 53.050 -0.018 0.000 0.758 26 N CB 1.289 39.749 38.487 -0.045 0.000 1.284 26 N HN -0.174 nan 8.380 nan 0.000 0.530 27 P HA -0.096 nan 4.420 nan 0.000 0.225 27 P C -0.080 177.221 177.300 0.001 0.000 1.148 27 P CA 1.162 64.266 63.100 0.006 0.000 0.779 27 P CB 0.024 31.730 31.700 0.010 0.000 0.780 28 N N -0.826 117.871 118.700 -0.005 0.000 2.328 28 N HA 0.291 5.031 4.740 0.001 0.000 0.247 28 N C -0.045 175.458 175.510 -0.012 0.000 1.165 28 N CA -0.762 52.284 53.050 -0.007 0.000 0.873 28 N CB -0.368 38.115 38.487 -0.007 0.000 1.125 28 N HN -0.053 nan 8.380 nan 0.000 0.513 29 A N 0.557 123.369 122.820 -0.013 0.000 2.401 29 A HA 0.278 4.599 4.320 0.001 0.000 0.259 29 A C 0.198 177.775 177.584 -0.012 0.000 1.103 29 A CA -0.537 51.488 52.037 -0.020 0.000 0.789 29 A CB 0.409 19.395 19.000 -0.023 0.000 1.035 29 A HN 0.318 nan 8.150 nan 0.000 0.491 30 K N 3.273 123.664 120.400 -0.016 0.000 2.263 30 K HA 0.439 4.760 4.320 0.001 0.000 0.282 30 K C -1.117 175.477 176.600 -0.009 0.000 1.089 30 K CA -0.071 56.211 56.287 -0.009 0.000 0.907 30 K CB 0.089 32.582 32.500 -0.011 0.000 1.148 30 K HN 0.673 nan 8.250 nan 0.000 0.470 31 I N 4.592 125.164 120.570 0.004 0.000 2.315 31 I HA 0.178 4.348 4.170 0.001 0.000 0.291 31 I C -0.434 175.695 176.117 0.021 0.000 1.006 31 I CA -1.025 60.283 61.300 0.014 0.000 1.265 31 I CB 1.698 39.717 38.000 0.032 0.000 1.387 31 I HN 0.168 nan 8.210 nan 0.000 0.475 32 V N 5.567 125.489 119.914 0.014 0.000 2.384 32 V HA 0.218 4.338 4.120 0.001 0.000 0.287 32 V C -0.215 175.887 176.094 0.015 0.000 1.020 32 V CA -0.744 61.565 62.300 0.014 0.000 0.850 32 V CB 1.559 33.383 31.823 0.003 0.000 0.987 32 V HN 0.600 nan 8.190 nan 0.000 0.436 33 D N 3.999 124.411 120.400 0.020 0.000 2.325 33 D HA 0.210 4.850 4.640 0.001 0.000 0.251 33 D C 0.750 176.994 176.300 -0.093 0.000 1.196 33 D CA 0.032 54.020 54.000 -0.020 0.000 0.866 33 D CB 2.440 43.270 40.800 0.050 0.000 1.101 33 D HN 0.240 nan 8.370 nan 0.000 0.476 34 V N 2.279 122.096 119.914 -0.161 0.000 2.278 34 V HA 0.016 4.137 4.120 0.001 0.000 0.238 34 V C 1.185 177.161 176.094 -0.196 0.000 1.039 34 V CA 1.130 63.347 62.300 -0.138 0.000 1.017 34 V CB 0.218 31.967 31.823 -0.124 0.000 0.657 34 V HN 0.648 nan 8.190 nan 0.000 0.462 35 T N -2.375 111.977 114.554 -0.337 0.000 2.840 35 T HA 0.423 4.774 4.350 0.001 0.000 0.317 35 T C -0.761 173.603 174.700 -0.559 0.000 1.401 35 T CA -0.507 61.397 62.100 -0.326 0.000 1.028 35 T CB 1.380 70.169 68.868 -0.131 0.000 1.317 35 T HN 0.348 nan 8.240 nan 0.000 0.495 36 H N 1.446 120.501 119.070 -0.025 0.000 3.052 36 H HA 0.377 4.933 4.556 0.001 0.000 0.257 36 H C 0.754 176.084 175.328 0.003 0.000 1.193 36 H CA -0.168 55.855 56.048 -0.042 0.000 1.072 36 H CB 0.786 30.546 29.762 -0.004 0.000 1.685 36 H HN 0.379 nan 8.280 nan 0.000 0.630 37 S N 0.936 116.675 115.700 0.066 0.000 2.574 37 S HA 0.133 4.603 4.470 0.001 0.000 0.242 37 S C 0.720 175.351 174.600 0.050 0.000 0.982 37 S CA -0.185 58.052 58.200 0.061 0.000 0.977 37 S CB 0.528 63.755 63.200 0.045 0.000 0.814 37 S HN -0.013 nan 8.310 nan 0.000 0.464 38 V N 3.212 123.153 119.914 0.046 0.000 2.673 38 V HA 0.011 4.132 4.120 0.001 0.000 0.303 38 V C 0.929 177.044 176.094 0.034 0.000 1.046 38 V CA 0.132 62.470 62.300 0.063 0.000 1.126 38 V CB 0.225 32.074 31.823 0.044 0.000 0.934 38 V HN 0.349 nan 8.190 nan 0.000 0.487 39 T N 6.393 120.968 114.554 0.034 0.000 2.849 39 T HA 0.006 4.356 4.350 0.001 0.000 0.289 39 T C 0.766 175.435 174.700 -0.050 0.000 1.010 39 T CA -0.021 62.075 62.100 -0.007 0.000 1.161 39 T CB -0.290 68.577 68.868 -0.002 0.000 0.989 39 T HN 0.850 nan 8.240 nan 0.000 0.523 40 R N 4.141 124.562 120.500 -0.132 0.000 2.481 40 R HA -0.126 4.214 4.340 0.001 0.000 0.291 40 R C 0.210 176.273 176.300 -0.395 0.000 0.934 40 R CA 0.057 55.920 56.100 -0.396 0.000 1.116 40 R CB -0.412 29.569 30.300 -0.531 0.000 0.895 40 R HN 0.890 nan 8.270 nan 0.000 0.410 41 H N -1.237 117.868 119.070 0.059 0.000 3.612 41 H HA -0.188 4.369 4.556 0.000 0.000 0.212 41 H C -0.145 175.210 175.328 0.046 0.000 1.041 41 H CA 1.243 57.321 56.048 0.050 0.000 1.205 41 H CB -1.650 28.135 29.762 0.037 0.000 1.159 41 H HN 0.701 nan 8.280 nan 0.000 0.323 42 S N 0.748 116.503 115.700 0.091 0.000 2.700 42 S HA 0.289 4.760 4.470 0.001 0.000 0.321 42 S C 1.637 176.286 174.600 0.081 0.000 1.161 42 S CA -0.331 57.919 58.200 0.084 0.000 1.078 42 S CB -0.531 62.709 63.200 0.066 0.000 1.302 42 S HN 0.310 nan 8.310 nan 0.000 0.540 43 I N 4.263 124.882 120.570 0.081 0.000 2.286 43 I HA -0.163 4.007 4.170 0.001 0.000 0.248 43 I C 2.227 178.385 176.117 0.067 0.000 1.115 43 I CA 0.782 62.122 61.300 0.066 0.000 1.392 43 I CB -0.272 37.766 38.000 0.062 0.000 1.065 43 I HN 0.541 nan 8.210 nan 0.000 0.418 44 L N 1.079 122.346 121.223 0.072 0.000 2.017 44 L HA -0.213 4.128 4.340 0.001 0.000 0.208 44 L C 2.389 179.331 176.870 0.121 0.000 1.073 44 L CA 1.936 56.825 54.840 0.081 0.000 0.745 44 L CB -0.581 41.515 42.059 0.061 0.000 0.894 44 L HN 0.194 nan 8.230 nan 0.000 0.432 45 E N -0.621 119.665 120.200 0.143 0.000 2.077 45 E HA -0.146 4.205 4.350 0.001 0.000 0.193 45 E C 2.099 178.798 176.600 0.165 0.000 0.989 45 E CA 0.947 57.495 56.400 0.245 0.000 0.800 45 E CB -0.571 29.304 29.700 0.291 0.000 0.746 45 E HN 0.682 nan 8.360 nan 0.000 0.452 46 G N 0.785 109.643 108.800 0.097 0.000 2.422 46 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 46 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 46 G C 1.664 176.567 174.900 0.005 0.000 1.146 46 G CA 0.966 46.085 45.100 0.031 0.000 0.769 46 G HN 0.252 nan 8.290 nan 0.000 0.547 47 S N -0.417 115.308 115.700 0.040 0.000 2.368 47 S HA -0.078 4.392 4.470 0.001 0.000 0.224 47 S C 2.023 176.635 174.600 0.020 0.000 1.029 47 S CA 1.269 59.485 58.200 0.027 0.000 0.988 47 S CB -0.385 62.849 63.200 0.057 0.000 0.838 47 S HN 0.403 nan 8.310 nan 0.000 0.462 48 F N 2.542 122.442 119.950 -0.083 0.000 2.102 48 F HA 0.047 4.575 4.527 0.002 0.000 0.298 48 F C 1.044 176.701 175.800 -0.238 0.000 1.105 48 F CA 0.851 58.770 58.000 -0.134 0.000 1.239 48 F CB -0.539 38.352 39.000 -0.182 0.000 0.991 48 F HN -0.045 nan 8.300 nan 0.000 0.474 52 Q N 0.948 120.470 119.800 -0.464 0.000 2.046 52 Q HA -0.017 4.323 4.340 0.001 0.000 0.200 52 Q C 2.272 178.185 176.000 -0.145 0.000 0.975 52 Q CA 1.817 57.403 55.803 -0.361 0.000 0.836 52 Q CB -0.289 28.081 28.738 -0.614 0.000 0.896 52 Q HN 0.279 nan 8.270 nan 0.000 0.428 53 V N 0.544 120.353 119.914 -0.174 0.000 2.343 53 V HA -0.194 3.926 4.120 0.001 0.000 0.247 53 V C 2.484 178.555 176.094 -0.039 0.000 1.051 53 V CA 1.334 63.602 62.300 -0.053 0.000 1.036 53 V CB -0.659 31.133 31.823 -0.052 0.000 0.654 53 V HN 0.094 nan 8.190 nan 0.000 0.451 54 V N -0.229 119.549 119.914 -0.227 0.000 2.392 54 V HA -0.279 3.841 4.120 0.001 0.000 0.249 54 V C 2.451 178.451 176.094 -0.156 0.000 1.059 54 V CA 1.883 64.027 62.300 -0.260 0.000 1.051 54 V CB -0.726 30.880 31.823 -0.361 0.000 0.658 54 V HN 0.557 nan 8.190 nan 0.000 0.455 55 K N -1.077 119.170 120.400 -0.256 0.000 2.147 55 K HA -0.160 4.160 4.320 0.001 0.000 0.205 55 K C 1.616 177.942 176.600 -0.457 0.000 1.049 55 K CA 1.648 57.686 56.287 -0.416 0.000 0.936 55 K CB -0.157 32.000 32.500 -0.571 0.000 0.722 55 K HN 0.554 nan 8.250 nan 0.000 0.446 56 Y N 0.096 120.347 120.300 -0.081 0.000 2.481 56 Y HA 0.178 4.728 4.550 0.001 0.000 0.247 56 Y C 0.558 176.458 175.900 0.000 0.000 1.151 56 Y CA -0.415 57.664 58.100 -0.036 0.000 1.238 56 Y CB 0.844 39.286 38.460 -0.030 0.000 1.179 56 Y HN -0.201 nan 8.280 nan 0.000 0.524 57 S N 1.812 117.589 115.700 0.128 0.000 2.580 57 S HA 0.247 4.717 4.470 0.001 0.000 0.274 57 S C -2.368 172.283 174.600 0.085 0.000 1.329 57 S CA -1.101 57.180 58.200 0.135 0.000 1.036 57 S CB 0.644 63.988 63.200 0.241 0.000 0.919 57 S HN -0.049 nan 8.310 nan 0.000 0.515 58 P HA 0.138 nan 4.420 nan 0.000 0.269 58 P C -0.537 176.790 177.300 0.046 0.000 1.209 58 P CA -0.379 62.746 63.100 0.042 0.000 0.776 58 P CB 0.403 32.121 31.700 0.030 0.000 0.876 59 K N 1.825 122.247 120.400 0.036 0.000 2.485 59 K HA 0.253 4.574 4.320 0.001 0.000 0.277 59 K C 1.551 178.181 176.600 0.050 0.000 0.990 59 K CA 1.038 57.349 56.287 0.041 0.000 0.994 59 K CB -0.632 31.882 32.500 0.024 0.000 0.906 59 K HN 0.849 nan 8.250 nan 0.000 0.488 60 G N 1.663 110.508 108.800 0.076 0.000 2.194 60 G HA2 -0.256 3.705 3.960 0.001 0.000 0.236 60 G HA3 -0.256 3.705 3.960 0.001 0.000 0.236 60 G C 0.262 175.228 174.900 0.109 0.000 0.987 60 G CA 0.267 45.435 45.100 0.112 0.000 0.635 60 G HN 0.559 nan 8.290 nan 0.000 0.520 61 T N 0.970 115.558 114.554 0.055 0.000 2.926 61 T HA 0.449 4.800 4.350 0.001 0.000 0.307 61 T C 0.437 175.081 174.700 -0.094 0.000 1.059 61 T CA 0.267 62.325 62.100 -0.070 0.000 1.122 61 T CB 2.208 70.980 68.868 -0.159 0.000 0.972 61 T HN 0.493 nan 8.240 nan 0.000 0.545 62 V N 4.680 124.477 119.914 -0.194 0.000 2.398 62 V HA 0.277 4.398 4.120 0.001 0.000 0.286 62 V C -0.144 175.795 176.094 -0.258 0.000 1.026 62 V CA -0.782 61.451 62.300 -0.111 0.000 0.868 62 V CB 0.954 32.713 31.823 -0.106 0.000 0.982 62 V HN 0.832 nan 8.190 nan 0.000 0.443 63 H N 3.741 122.867 119.070 0.093 0.000 2.551 63 H HA 0.451 5.008 4.556 0.001 0.000 0.321 63 H C -0.753 174.608 175.328 0.055 0.000 1.028 63 H CA -0.438 55.643 56.048 0.054 0.000 1.215 63 H CB 2.042 31.827 29.762 0.038 0.000 1.414 63 H HN 0.367 nan 8.280 nan 0.000 0.480 64 V N 3.057 123.048 119.914 0.128 0.000 2.407 64 V HA 0.448 4.569 4.120 0.001 0.000 0.278 64 V C 0.692 176.807 176.094 0.035 0.000 1.037 64 V CA -0.551 61.807 62.300 0.095 0.000 0.900 64 V CB 1.592 33.475 31.823 0.100 0.000 0.983 64 V HN 0.921 nan 8.190 nan 0.000 0.459 65 G N 3.320 112.102 108.800 -0.031 0.000 2.609 65 G HA2 0.601 4.561 3.960 0.001 0.000 0.308 65 G HA3 0.601 4.561 3.960 0.001 0.000 0.308 65 G C -1.201 173.578 174.900 -0.202 0.000 1.369 65 G CA -0.409 44.634 45.100 -0.095 0.000 0.958 65 G HN 0.557 nan 8.290 nan 0.000 0.499 66 V N 3.559 123.369 119.914 -0.174 0.000 2.454 66 V HA 0.300 4.420 4.120 0.001 0.000 0.267 66 V C -0.828 175.262 176.094 -0.007 0.000 0.993 66 V CA -0.477 61.741 62.300 -0.137 0.000 0.836 66 V CB 0.693 32.547 31.823 0.052 0.000 1.055 66 V HN 0.607 nan 8.190 nan 0.000 0.452 67 I N 2.584 123.155 120.570 0.002 0.000 2.428 67 I HA 0.467 4.637 4.170 0.001 0.000 0.279 67 I C -0.217 175.964 176.117 0.106 0.000 1.040 67 I CA 0.244 61.591 61.300 0.079 0.000 1.171 67 I CB 1.355 39.384 38.000 0.049 0.000 1.312 67 I HN 0.316 nan 8.210 nan 0.000 0.470 68 D N 7.662 128.170 120.400 0.180 0.000 2.456 68 D HA 0.328 4.968 4.640 0.001 0.000 0.287 68 D C -1.514 174.884 176.300 0.163 0.000 1.186 68 D CA -1.859 52.243 54.000 0.170 0.000 0.916 68 D CB 1.440 42.378 40.800 0.230 0.000 1.029 68 D HN 0.178 nan 8.370 nan 0.000 0.498 69 P HA 0.013 nan 4.420 nan 0.000 0.221 69 P C 1.138 178.438 177.300 -0.000 0.000 1.150 69 P CA 0.438 63.572 63.100 0.058 0.000 0.800 69 P CB 0.399 32.088 31.700 -0.019 0.000 0.787 70 G N 0.541 109.364 108.800 0.038 0.000 3.262 70 G HA2 0.098 4.059 3.960 0.001 0.000 0.228 70 G HA3 0.098 4.059 3.960 0.001 0.000 0.228 70 G C 0.343 175.263 174.900 0.032 0.000 1.197 70 G CA -0.217 44.901 45.100 0.030 0.000 0.819 70 G HN 0.252 nan 8.290 nan 0.000 0.531 71 V N 0.401 120.327 119.914 0.019 0.000 2.814 71 V HA 0.361 4.481 4.120 0.001 0.000 0.307 71 V C 1.681 177.675 176.094 -0.165 0.000 1.089 71 V CA 2.063 64.317 62.300 -0.077 0.000 1.212 71 V CB 0.710 32.482 31.823 -0.086 0.000 0.912 71 V HN 1.128 nan 8.190 nan 0.000 0.497 72 G N 3.516 112.131 108.800 -0.309 0.000 2.267 72 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 72 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 72 G C 0.584 175.483 174.900 -0.001 0.000 0.998 72 G CA 1.236 46.251 45.100 -0.141 0.000 0.620 72 G HN 1.603 nan 8.290 nan 0.000 0.529 73 T N -2.303 112.260 114.554 0.014 0.000 3.560 73 T HA 0.538 4.888 4.350 0.001 0.000 0.350 73 T C 1.036 175.777 174.700 0.068 0.000 1.264 73 T CA 0.926 63.049 62.100 0.038 0.000 0.924 73 T CB 0.565 69.451 68.868 0.031 0.000 1.997 73 T HN 0.137 nan 8.240 nan 0.000 0.553 74 E N 0.152 120.390 120.200 0.064 0.000 2.476 74 E HA 0.128 4.478 4.350 0.001 0.000 0.196 74 E C 0.139 176.789 176.600 0.084 0.000 1.029 74 E CA -0.400 56.042 56.400 0.070 0.000 0.896 74 E CB 0.324 30.056 29.700 0.052 0.000 1.012 74 E HN 0.478 nan 8.360 nan 0.000 0.475 75 R N 0.892 121.451 120.500 0.098 0.000 2.643 75 R HA 0.156 4.496 4.340 0.001 0.000 0.270 75 R C -0.136 176.254 176.300 0.149 0.000 1.061 75 R CA -0.087 56.083 56.100 0.116 0.000 1.107 75 R CB 0.382 30.757 30.300 0.125 0.000 0.999 75 R HN -0.185 nan 8.270 nan 0.000 0.460 76 R N 1.396 121.981 120.500 0.141 0.000 2.441 76 R HA 0.381 4.721 4.340 0.001 0.000 0.284 76 R C -0.454 175.980 176.300 0.224 0.000 1.070 76 R CA -0.163 56.027 56.100 0.150 0.000 1.047 76 R CB 1.399 31.770 30.300 0.119 0.000 1.016 76 R HN 0.805 nan 8.270 nan 0.000 0.477 77 A N 4.696 127.641 122.820 0.209 0.000 2.249 77 A HA 0.464 4.785 4.320 0.001 0.000 0.314 77 A C 0.112 177.858 177.584 0.270 0.000 1.290 77 A CA -0.697 51.522 52.037 0.304 0.000 0.893 77 A CB 0.103 19.098 19.000 -0.009 0.000 1.165 77 A HN 0.789 nan 8.150 nan 0.000 0.530 78 I N -0.379 120.393 120.570 0.337 0.000 3.067 78 I HA 0.881 5.052 4.170 0.001 0.000 0.312 78 I C -1.089 175.204 176.117 0.295 0.000 1.073 78 I CA -1.240 60.215 61.300 0.259 0.000 1.016 78 I CB 2.226 40.341 38.000 0.191 0.000 1.227 78 I HN 0.203 nan 8.210 nan 0.000 0.456 79 V N 4.043 124.120 119.914 0.272 0.000 2.531 79 V HA 0.459 4.579 4.120 0.001 0.000 0.301 79 V C -0.273 175.987 176.094 0.277 0.000 1.034 79 V CA -0.328 62.150 62.300 0.296 0.000 0.865 79 V CB 1.829 33.828 31.823 0.294 0.000 0.995 79 V HN 0.511 nan 8.190 nan 0.000 0.424 80 I N 4.344 125.055 120.570 0.235 0.000 2.328 80 I HA 0.404 4.575 4.170 0.001 0.000 0.287 80 I C 0.173 176.351 176.117 0.102 0.000 1.012 80 I CA -0.234 61.153 61.300 0.144 0.000 1.195 80 I CB 1.418 39.471 38.000 0.087 0.000 1.350 80 I HN 0.692 nan 8.210 nan 0.000 0.464 81 E N 6.147 126.380 120.200 0.054 0.000 2.146 81 E HA 0.675 5.025 4.350 0.001 0.000 0.282 81 E C -0.248 176.181 176.600 -0.285 0.000 0.989 81 E CA -0.383 55.876 56.400 -0.236 0.000 0.799 81 E CB 1.326 31.075 29.700 0.081 0.000 1.088 81 E HN 0.794 nan 8.360 nan 0.000 0.397 82 G N 3.529 112.041 108.800 -0.481 0.000 2.635 82 G HA2 -0.049 3.911 3.960 0.001 0.000 0.194 82 G HA3 -0.049 3.911 3.960 0.001 0.000 0.194 82 G C 0.019 174.772 174.900 -0.245 0.000 1.198 82 G CA 0.037 44.983 45.100 -0.257 0.000 0.972 82 G HN 0.540 nan 8.290 nan 0.000 0.520 83 D N -0.124 120.203 120.400 -0.123 0.000 2.149 83 D HA 0.005 4.645 4.640 0.001 0.000 0.194 83 D C 1.138 177.408 176.300 -0.049 0.000 1.001 83 D CA 1.665 55.627 54.000 -0.063 0.000 0.849 83 D CB 0.235 41.018 40.800 -0.028 0.000 0.939 83 D HN 0.382 nan 8.370 nan 0.000 0.449 84 Q N -2.333 117.434 119.800 -0.056 0.000 2.683 84 Q HA 0.456 4.796 4.340 0.001 0.000 0.302 84 Q C -1.266 174.710 176.000 -0.040 0.000 1.042 84 Q CA -0.919 54.916 55.803 0.053 0.000 0.773 84 Q CB 1.615 30.470 28.738 0.195 0.000 1.508 84 Q HN 0.057 nan 8.270 nan 0.000 0.459 85 Y N 0.067 120.445 120.300 0.129 0.000 2.509 85 Y HA 0.593 5.143 4.550 0.001 0.000 0.341 85 Y C -0.600 175.407 175.900 0.178 0.000 1.038 85 Y CA -0.755 57.419 58.100 0.124 0.000 1.089 85 Y CB 1.409 39.917 38.460 0.080 0.000 1.241 85 Y HN 0.267 nan 8.280 nan 0.000 0.468 86 L N 3.109 124.517 121.223 0.308 0.000 2.406 86 L HA 0.586 4.926 4.340 0.001 0.000 0.272 86 L C -1.330 175.680 176.870 0.233 0.000 0.980 86 L CA -0.955 54.024 54.840 0.232 0.000 0.831 86 L CB 1.827 43.968 42.059 0.137 0.000 1.253 86 L HN 0.310 nan 8.230 nan 0.000 0.406 87 V N 4.714 124.756 119.914 0.214 0.000 2.304 87 V HA 0.543 4.663 4.120 0.001 0.000 0.278 87 V C -0.086 176.102 176.094 0.156 0.000 1.018 87 V CA -0.475 61.975 62.300 0.251 0.000 0.814 87 V CB 1.650 33.632 31.823 0.266 0.000 1.021 87 V HN 0.549 nan 8.190 nan 0.000 0.440 88 V N 3.435 123.427 119.914 0.130 0.000 3.206 88 V HA 0.782 4.903 4.120 0.001 0.000 0.305 88 V C -3.095 172.984 176.094 -0.025 0.000 1.257 88 V CA -2.862 59.353 62.300 -0.141 0.000 1.057 88 V CB 2.492 34.278 31.823 -0.062 0.000 1.075 88 V HN 0.484 nan 8.190 nan 0.000 0.443 89 P HA 0.290 nan 4.420 nan 0.000 0.275 89 P C -1.001 176.382 177.300 0.139 0.000 1.228 89 P CA 0.239 63.430 63.100 0.152 0.000 0.786 89 P CB 0.331 32.079 31.700 0.080 0.000 0.927 90 D N 2.563 123.074 120.400 0.185 0.000 2.600 90 D HA 0.009 4.650 4.640 0.001 0.000 0.226 90 D C 0.111 176.471 176.300 0.100 0.000 1.119 90 D CA 0.019 54.095 54.000 0.127 0.000 1.051 90 D CB -1.059 39.817 40.800 0.128 0.000 1.106 90 D HN 0.202 nan 8.370 nan 0.000 0.491 91 N N 1.568 120.316 118.700 0.079 0.000 2.240 91 N HA 0.185 4.925 4.740 0.001 0.000 0.240 91 N C 1.152 176.694 175.510 0.053 0.000 1.277 91 N CA -0.039 53.051 53.050 0.067 0.000 0.873 91 N CB 0.501 39.030 38.487 0.071 0.000 1.222 91 N HN 0.276 nan 8.380 nan 0.000 0.507 92 G N 0.476 109.305 108.800 0.049 0.000 2.213 92 G HA2 -0.310 3.650 3.960 0.001 0.000 0.236 92 G HA3 -0.310 3.650 3.960 0.001 0.000 0.236 92 G C 0.681 175.603 174.900 0.038 0.000 0.991 92 G CA 0.288 45.413 45.100 0.042 0.000 0.629 92 G HN 0.348 nan 8.290 nan 0.000 0.517 93 L N 1.404 122.646 121.223 0.032 0.000 2.261 93 L HA 0.422 4.762 4.340 0.001 0.000 0.216 93 L C 2.685 179.563 176.870 0.013 0.000 1.114 93 L CA 3.063 57.914 54.840 0.018 0.000 0.777 93 L CB -0.565 41.491 42.059 -0.004 0.000 0.910 93 L HN 0.805 nan 8.230 nan 0.000 0.440 94 A N -2.304 120.528 122.820 0.021 0.000 2.178 94 A HA 0.011 4.331 4.320 0.001 0.000 0.211 94 A C 2.021 179.616 177.584 0.019 0.000 1.157 94 A CA 1.039 53.087 52.037 0.018 0.000 0.780 94 A CB -0.761 18.257 19.000 0.031 0.000 0.828 94 A HN 0.464 nan 8.150 nan 0.000 0.476 95 T N 1.208 115.778 114.554 0.027 0.000 2.536 95 T HA -0.266 4.084 4.350 0.001 0.000 0.263 95 T C 1.788 176.509 174.700 0.035 0.000 1.115 95 T CA 1.970 64.089 62.100 0.031 0.000 1.180 95 T CB -0.566 68.326 68.868 0.041 0.000 0.864 95 T HN 0.414 nan 8.240 nan 0.000 0.419 96 L N 0.870 122.126 121.223 0.055 0.000 2.012 96 L HA -0.087 4.253 4.340 0.001 0.000 0.210 96 L C -0.424 176.496 176.870 0.083 0.000 1.073 96 L CA 1.559 56.451 54.840 0.087 0.000 0.748 96 L CB -1.685 40.443 42.059 0.116 0.000 0.891 96 L HN 0.252 nan 8.230 nan 0.000 0.431 97 P HA -0.181 nan 4.420 nan 0.000 0.216 97 P C 1.924 179.244 177.300 0.034 0.000 1.150 97 P CA 1.313 64.426 63.100 0.022 0.000 0.837 97 P CB 0.036 31.699 31.700 -0.061 0.000 0.786 98 L N -0.625 120.600 121.223 0.003 0.000 2.261 98 L HA -0.190 4.150 4.340 0.001 0.000 0.216 98 L C 2.084 178.912 176.870 -0.070 0.000 1.114 98 L CA 1.416 56.244 54.840 -0.020 0.000 0.777 98 L CB -0.705 41.345 42.059 -0.015 0.000 0.910 98 L HN 0.034 nan 8.230 nan 0.000 0.440 99 K N -0.859 119.466 120.400 -0.125 0.000 2.360 99 K HA -0.103 4.217 4.320 0.001 0.000 0.201 99 K C 0.788 177.051 176.600 -0.562 0.000 1.046 99 K CA 0.811 56.892 56.287 -0.344 0.000 0.945 99 K CB -0.063 32.166 32.500 -0.452 0.000 0.750 99 K HN 0.534 nan 8.250 nan 0.000 0.464 100 H N -0.589 118.444 119.070 -0.060 0.000 2.567 100 H HA 0.306 4.863 4.556 0.001 0.000 0.267 100 H C -0.193 175.095 175.328 -0.067 0.000 1.148 100 H CA -0.099 55.904 56.048 -0.075 0.000 1.031 100 H CB 0.465 30.166 29.762 -0.101 0.000 1.691 100 H HN 0.005 nan 8.280 nan 0.000 0.588 101 I N 1.530 122.101 120.570 0.000 0.000 2.498 101 I HA 0.139 4.310 4.170 0.001 0.000 0.290 101 I C 0.175 176.271 176.117 -0.034 0.000 1.032 101 I CA -0.810 60.483 61.300 -0.011 0.000 1.073 101 I CB 2.942 40.935 38.000 -0.012 0.000 1.251 101 I HN -0.111 nan 8.210 nan 0.000 0.426 102 K N 6.597 126.975 120.400 -0.037 0.000 2.220 102 K HA 0.322 4.642 4.320 0.001 0.000 0.283 102 K C -0.854 175.714 176.600 -0.054 0.000 1.098 102 K CA -0.333 55.929 56.287 -0.042 0.000 0.928 102 K CB 0.428 32.907 32.500 -0.036 0.000 1.214 102 K HN 0.421 nan 8.250 nan 0.000 0.442 103 V N 5.080 124.964 119.914 -0.051 0.000 2.637 103 V HA -0.007 4.114 4.120 0.001 0.000 0.296 103 V C 1.362 177.423 176.094 -0.054 0.000 1.046 103 V CA 0.201 62.467 62.300 -0.056 0.000 1.066 103 V CB 1.195 32.990 31.823 -0.045 0.000 0.968 103 V HN 0.841 nan 8.190 nan 0.000 0.483 104 K N 2.371 122.734 120.400 -0.060 0.000 2.273 104 K HA 0.242 4.563 4.320 0.001 0.000 0.206 104 K C 0.365 176.938 176.600 -0.045 0.000 1.072 104 K CA 0.436 56.698 56.287 -0.042 0.000 0.953 104 K CB 0.668 33.150 32.500 -0.031 0.000 1.043 104 K HN 0.724 nan 8.250 nan 0.000 0.477 105 S N -0.297 115.374 115.700 -0.049 0.000 2.625 105 S HA 0.498 4.969 4.470 0.001 0.000 0.271 105 S C -1.517 172.991 174.600 -0.153 0.000 1.161 105 S CA -0.891 57.226 58.200 -0.139 0.000 0.820 105 S CB 2.491 65.591 63.200 -0.167 0.000 1.137 105 S HN -0.018 nan 8.310 nan 0.000 0.470 106 V N 1.554 121.270 119.914 -0.330 0.000 2.789 106 V HA 0.635 4.755 4.120 0.001 0.000 0.311 106 V C -1.856 173.998 176.094 -0.400 0.000 1.073 106 V CA -0.591 61.599 62.300 -0.184 0.000 0.921 106 V CB 1.575 33.344 31.823 -0.090 0.000 1.009 106 V HN 0.905 nan 8.190 nan 0.000 0.426 107 Y N 1.000 121.316 120.300 0.026 0.000 2.492 107 Y HA 0.485 5.036 4.550 0.001 0.000 0.346 107 Y C 0.025 175.946 175.900 0.034 0.000 0.997 107 Y CA -0.704 57.399 58.100 0.005 0.000 1.025 107 Y CB 1.992 40.421 38.460 -0.052 0.000 1.263 107 Y HN 0.696 nan 8.280 nan 0.000 0.454 108 E N 3.574 123.881 120.200 0.178 0.000 2.200 108 E HA 0.415 4.766 4.350 0.001 0.000 0.283 108 E C -0.963 175.722 176.600 0.141 0.000 1.015 108 E CA -0.430 56.054 56.400 0.141 0.000 0.819 108 E CB 0.719 30.477 29.700 0.097 0.000 1.081 108 E HN 0.608 nan 8.360 nan 0.000 0.397 109 I N 5.151 125.809 120.570 0.147 0.000 2.588 109 I HA 0.056 4.227 4.170 0.001 0.000 0.283 109 I C 0.175 176.350 176.117 0.095 0.000 1.119 109 I CA 0.026 61.420 61.300 0.157 0.000 1.419 109 I CB 0.624 38.716 38.000 0.153 0.000 1.394 109 I HN 0.519 nan 8.210 nan 0.000 0.562 110 I N 8.350 128.986 120.570 0.111 0.000 2.330 110 I HA 0.205 4.375 4.170 0.001 0.000 0.286 110 I C -1.591 174.542 176.117 0.027 0.000 1.025 110 I CA -1.614 59.723 61.300 0.061 0.000 1.197 110 I CB 1.172 39.213 38.000 0.069 0.000 1.358 110 I HN 0.376 nan 8.210 nan 0.000 0.467 111 P HA -0.224 nan 4.420 nan 0.000 0.218 111 P C 0.845 178.103 177.300 -0.070 0.000 1.154 111 P CA 1.480 64.527 63.100 -0.089 0.000 0.872 111 P CB 0.214 31.857 31.700 -0.095 0.000 0.790 112 D N -1.049 119.329 120.400 -0.037 0.000 2.144 112 D HA -0.120 4.521 4.640 0.001 0.000 0.199 112 D C 1.809 178.085 176.300 -0.040 0.000 0.984 112 D CA 1.110 55.085 54.000 -0.041 0.000 0.834 112 D CB -0.339 40.446 40.800 -0.026 0.000 0.955 112 D HN 0.267 nan 8.370 nan 0.000 0.465 113 K N 0.111 120.518 120.400 0.011 0.000 2.062 113 K HA -0.009 4.312 4.320 0.001 0.000 0.205 113 K C 2.070 178.726 176.600 0.094 0.000 1.051 113 K CA 0.314 56.635 56.287 0.057 0.000 0.941 113 K CB 0.198 32.800 32.500 0.169 0.000 0.719 113 K HN 0.079 nan 8.250 nan 0.000 0.440 114 I N 1.297 121.902 120.570 0.059 0.000 2.286 114 I HA -0.235 3.936 4.170 0.001 0.000 0.248 114 I C 2.314 178.346 176.117 -0.142 0.000 1.115 114 I CA 1.248 62.524 61.300 -0.039 0.000 1.392 114 I CB -0.625 37.273 38.000 -0.169 0.000 1.065 114 I HN 0.209 nan 8.210 nan 0.000 0.418 115 R N 1.196 121.588 120.500 -0.180 0.000 2.237 115 R HA -0.129 4.211 4.340 0.001 0.000 0.219 115 R C 2.005 178.164 176.300 -0.235 0.000 1.080 115 R CA 0.730 56.674 56.100 -0.259 0.000 0.995 115 R CB 0.092 30.273 30.300 -0.197 0.000 0.875 115 R HN 0.365 nan 8.270 nan 0.000 0.462 116 K N -0.838 119.439 120.400 -0.204 0.000 2.148 116 K HA -0.106 4.214 4.320 0.001 0.000 0.204 116 K C 1.644 178.029 176.600 -0.359 0.000 1.050 116 K CA 1.288 57.401 56.287 -0.291 0.000 0.942 116 K CB -0.004 32.273 32.500 -0.372 0.000 0.724 116 K HN 0.147 nan 8.250 nan 0.000 0.446 117 F N 0.148 119.962 119.950 -0.226 0.000 2.473 117 F HA -0.092 4.436 4.527 0.001 0.000 0.294 117 F C 2.680 178.284 175.800 -0.326 0.000 1.103 117 F CA 1.014 58.869 58.000 -0.241 0.000 1.442 117 F CB -0.107 38.731 39.000 -0.270 0.000 1.097 117 F HN 0.085 nan 8.300 nan 0.000 0.547 118 T N -3.751 110.605 114.554 -0.330 0.000 2.901 118 T HA 0.356 4.706 4.350 0.001 0.000 0.252 118 T C 2.053 176.431 174.700 -0.537 0.000 1.035 118 T CA 0.963 62.614 62.100 -0.747 0.000 1.142 118 T CB -0.077 67.858 68.868 -1.555 0.000 0.869 118 T HN 0.355 nan 8.240 nan 0.000 0.442 119 G N 1.022 109.595 108.800 -0.377 0.000 2.258 119 G HA2 -0.177 3.784 3.960 0.001 0.000 0.233 119 G HA3 -0.177 3.784 3.960 0.001 0.000 0.233 119 G C -0.056 174.839 174.900 -0.009 0.000 1.006 119 G CA 0.112 45.136 45.100 -0.127 0.000 0.620 119 G HN 0.957 nan 8.290 nan 0.000 0.511 120 W N 0.898 122.181 121.300 -0.028 0.000 2.576 120 W HA 0.858 5.518 4.660 0.001 0.000 0.360 120 W C 0.070 176.572 176.519 -0.029 0.000 1.109 120 W CA -1.563 55.767 57.345 -0.026 0.000 1.237 120 W CB 0.719 30.163 29.460 -0.026 0.000 1.369 120 W HN 0.234 nan 8.180 nan 0.000 0.609 121 E N 1.202 121.552 120.200 0.250 0.000 2.383 121 E HA 0.147 4.497 4.350 0.001 0.000 0.264 121 E C -0.592 176.119 176.600 0.185 0.000 1.050 121 E CA -0.480 56.003 56.400 0.138 0.000 0.896 121 E CB 0.584 30.355 29.700 0.119 0.000 0.982 121 E HN 0.538 nan 8.360 nan 0.000 0.424 122 I N 4.091 124.706 120.570 0.074 0.000 2.301 122 I HA 0.017 4.188 4.170 0.001 0.000 0.292 122 I C 0.719 176.917 176.117 0.134 0.000 1.046 122 I CA -0.318 61.027 61.300 0.074 0.000 1.282 122 I CB 0.862 38.836 38.000 -0.043 0.000 1.409 122 I HN 0.468 nan 8.210 nan 0.000 0.484 123 S N 3.859 119.672 115.700 0.189 0.000 2.596 123 S HA 0.166 4.636 4.470 0.001 0.000 0.260 123 S C 0.943 175.679 174.600 0.227 0.000 1.336 123 S CA -0.548 57.763 58.200 0.186 0.000 0.993 123 S CB 1.349 64.666 63.200 0.195 0.000 0.923 123 S HN 0.590 nan 8.310 nan 0.000 0.567 124 S N 0.026 115.808 115.700 0.137 0.000 2.503 124 S HA 0.074 4.544 4.470 0.001 0.000 0.215 124 S C 1.600 176.165 174.600 -0.059 0.000 1.003 124 S CA 0.487 58.728 58.200 0.069 0.000 0.910 124 S CB -0.104 63.123 63.200 0.044 0.000 0.790 124 S HN 0.969 nan 8.310 nan 0.000 0.514 125 T N -1.914 112.643 114.554 0.004 0.000 3.010 125 T HA 0.337 4.688 4.350 0.001 0.000 0.257 125 T C -0.046 174.663 174.700 0.015 0.000 1.020 125 T CA -0.185 61.888 62.100 -0.046 0.000 0.938 125 T CB -0.039 68.794 68.868 -0.058 0.000 1.049 125 T HN 0.168 nan 8.240 nan 0.000 0.522 126 F N 2.456 122.370 119.950 -0.060 0.000 2.584 126 F HA 0.469 4.997 4.527 0.001 0.000 0.328 126 F C 0.536 176.442 175.800 0.176 0.000 1.407 126 F CA -2.263 55.707 58.000 -0.050 0.000 1.145 126 F CB -0.316 38.622 39.000 -0.103 0.000 1.440 126 F HN 0.223 nan 8.300 nan 0.000 0.580 127 H N 0.772 120.022 119.070 0.300 0.000 2.524 127 H HA -0.016 4.540 4.556 0.001 0.000 0.282 127 H C 2.102 177.587 175.328 0.262 0.000 1.016 127 H CA 0.668 56.820 56.048 0.173 0.000 1.270 127 H CB 0.517 30.364 29.762 0.142 0.000 1.394 127 H HN 0.647 nan 8.280 nan 0.000 0.568 128 G N 0.781 109.941 108.800 0.600 0.000 2.422 128 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 128 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 128 G C 1.682 176.671 174.900 0.148 0.000 1.146 128 G CA 0.239 45.705 45.100 0.610 0.000 0.769 128 G HN 0.301 nan 8.290 nan 0.000 0.547 129 R N -0.072 120.155 120.500 -0.456 0.000 2.173 129 R HA 0.028 4.368 4.340 0.001 0.000 0.208 129 R C 1.003 177.271 176.300 -0.053 0.000 1.035 129 R CA 1.135 56.922 56.100 -0.523 0.000 1.004 129 R CB 0.159 29.651 30.300 -1.348 0.000 0.917 129 R HN 0.161 nan 8.270 nan 0.000 0.462 130 D N -0.818 119.584 120.400 0.003 0.000 2.423 130 D HA 0.142 4.782 4.640 0.001 0.000 0.208 130 D C 1.408 177.650 176.300 -0.097 0.000 1.068 130 D CA 0.417 54.505 54.000 0.147 0.000 0.860 130 D CB 0.784 41.680 40.800 0.161 0.000 0.992 130 D HN 0.268 nan 8.370 nan 0.000 0.504 131 I N -1.209 119.257 120.570 -0.172 0.000 3.664 131 I HA 0.021 4.191 4.170 0.001 0.000 0.251 131 I C 1.356 177.334 176.117 -0.232 0.000 1.134 131 I CA -0.078 61.015 61.300 -0.344 0.000 1.520 131 I CB 0.063 37.655 38.000 -0.679 0.000 1.638 131 I HN -0.250 nan 8.210 nan 0.000 0.431 132 F N 2.043 122.019 119.950 0.043 0.000 2.065 132 F HA -0.146 4.382 4.527 0.001 0.000 0.298 132 F C 2.544 178.370 175.800 0.043 0.000 1.112 132 F CA 1.840 59.886 58.000 0.076 0.000 1.212 132 F CB -1.554 37.535 39.000 0.149 0.000 0.975 132 F HN 0.085 nan 8.300 nan 0.000 0.476 133 G N 0.223 109.168 108.800 0.242 0.000 2.459 133 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 133 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 133 G C -0.615 174.311 174.900 0.044 0.000 1.183 133 G CA 0.883 46.069 45.100 0.143 0.000 0.776 133 G HN 0.246 nan 8.290 nan 0.000 0.552 134 P HA -0.081 nan 4.420 nan 0.000 0.215 134 P C 2.278 179.416 177.300 -0.270 0.000 1.157 134 P CA 2.113 65.135 63.100 -0.129 0.000 0.874 134 P CB -0.185 31.397 31.700 -0.198 0.000 0.790 135 A N -0.314 122.337 122.820 -0.282 0.000 1.908 135 A HA -0.145 4.176 4.320 0.001 0.000 0.218 135 A C 2.482 179.974 177.584 -0.154 0.000 1.181 135 A CA 2.241 54.063 52.037 -0.359 0.000 0.627 135 A CB -1.894 17.067 19.000 -0.066 0.000 0.818 135 A HN 0.295 nan 8.150 nan 0.000 0.445 136 G N -0.749 108.025 108.800 -0.044 0.000 2.402 136 G HA2 0.043 4.003 3.960 0.001 0.000 0.216 136 G HA3 0.043 4.003 3.960 0.001 0.000 0.216 136 G C 1.750 176.591 174.900 -0.099 0.000 1.162 136 G CA 1.354 46.437 45.100 -0.029 0.000 0.777 136 G HN 0.818 nan 8.290 nan 0.000 0.539 137 A N 0.527 123.284 122.820 -0.105 0.000 1.933 137 A HA 0.095 4.415 4.320 0.001 0.000 0.218 137 A C 2.437 179.914 177.584 -0.177 0.000 1.175 137 A CA 1.234 53.203 52.037 -0.114 0.000 0.628 137 A CB -0.361 18.591 19.000 -0.081 0.000 0.814 137 A HN 0.363 nan 8.150 nan 0.000 0.444 138 L N -0.604 120.455 121.223 -0.273 0.000 1.994 138 L HA -0.176 4.164 4.340 0.001 0.000 0.208 138 L C 2.490 179.218 176.870 -0.237 0.000 1.071 138 L CA 1.408 56.044 54.840 -0.341 0.000 0.745 138 L CB -0.592 41.082 42.059 -0.642 0.000 0.892 138 L HN 0.361 nan 8.230 nan 0.000 0.431 139 I N -0.569 119.875 120.570 -0.209 0.000 2.264 139 I HA -0.257 3.913 4.170 0.001 0.000 0.248 139 I C 2.609 178.540 176.117 -0.310 0.000 1.111 139 I CA 0.997 62.115 61.300 -0.302 0.000 1.382 139 I CB -0.390 37.334 38.000 -0.459 0.000 1.060 139 I HN 0.295 nan 8.210 nan 0.000 0.418 140 E N 1.596 121.657 120.200 -0.231 0.000 2.160 140 E HA -0.226 4.125 4.350 0.001 0.000 0.195 140 E C 1.809 178.327 176.600 -0.138 0.000 0.991 140 E CA 1.214 57.512 56.400 -0.170 0.000 0.810 140 E CB -0.085 29.542 29.700 -0.121 0.000 0.742 140 E HN 0.625 nan 8.360 nan 0.000 0.466 141 K N -1.535 118.781 120.400 -0.140 0.000 2.410 141 K HA 0.216 4.537 4.320 0.001 0.000 0.200 141 K C 0.997 177.531 176.600 -0.110 0.000 1.023 141 K CA 0.704 56.927 56.287 -0.106 0.000 1.149 141 K CB 0.568 33.016 32.500 -0.088 0.000 0.859 141 K HN 0.054 nan 8.250 nan 0.000 0.514 142 G N 1.117 109.824 108.800 -0.155 0.000 2.195 142 G HA2 -0.160 3.800 3.960 0.001 0.000 0.224 142 G HA3 -0.160 3.800 3.960 0.001 0.000 0.224 142 G C 0.011 174.784 174.900 -0.212 0.000 0.990 142 G CA -0.187 44.809 45.100 -0.173 0.000 0.639 142 G HN 0.207 nan 8.290 nan 0.000 0.514 143 I N 2.219 122.690 120.570 -0.164 0.000 2.648 143 I HA 0.236 4.406 4.170 0.001 0.000 0.284 143 I C 1.013 177.046 176.117 -0.140 0.000 1.153 143 I CA -0.435 60.808 61.300 -0.094 0.000 1.426 143 I CB -0.123 37.803 38.000 -0.123 0.000 1.381 143 I HN 0.129 nan 8.210 nan 0.000 0.571 144 H N 7.452 126.482 119.070 -0.068 0.000 2.629 144 H HA 0.147 4.703 4.556 0.001 0.000 0.357 144 H C -1.477 173.629 175.328 -0.370 0.000 1.121 144 H CA -1.015 54.941 56.048 -0.153 0.000 1.406 144 H CB 0.364 30.053 29.762 -0.122 0.000 1.456 144 H HN 0.352 nan 8.280 nan 0.000 0.579 145 P HA -0.153 nan 4.420 nan 0.000 0.216 145 P C 0.780 177.359 177.300 -1.201 0.000 1.150 145 P CA 1.246 63.654 63.100 -1.154 0.000 0.837 145 P CB 0.332 31.415 31.700 -1.029 0.000 0.786 146 E N -0.306 119.368 120.200 -0.877 0.000 2.171 146 E HA -0.240 4.111 4.350 0.001 0.000 0.197 146 E C 1.902 178.350 176.600 -0.254 0.000 0.997 146 E CA 1.131 57.257 56.400 -0.457 0.000 0.810 146 E CB -0.712 28.880 29.700 -0.181 0.000 0.738 146 E HN 0.250 nan 8.360 nan 0.000 0.467 147 E N -0.388 119.693 120.200 -0.198 0.000 2.209 147 E HA -0.157 4.194 4.350 0.001 0.000 0.196 147 E C 0.740 177.470 176.600 0.217 0.000 0.993 147 E CA 1.065 57.506 56.400 0.068 0.000 0.819 147 E CB 0.022 29.861 29.700 0.231 0.000 0.745 147 E HN 0.535 nan 8.360 nan 0.000 0.477 148 F N -3.529 116.448 119.950 0.046 0.000 2.815 148 F HA 0.638 5.165 4.527 0.001 0.000 0.323 148 F C 0.343 176.157 175.800 0.023 0.000 1.151 148 F CA -0.315 57.732 58.000 0.080 0.000 1.191 148 F CB 0.489 39.541 39.000 0.087 0.000 1.069 148 F HN -0.057 nan 8.300 nan 0.000 0.514 149 G N 1.191 109.899 108.800 -0.154 0.000 2.608 149 G HA2 0.574 4.535 3.960 0.001 0.000 0.291 149 G HA3 0.574 4.535 3.960 0.001 0.000 0.291 149 G C -1.968 172.969 174.900 0.063 0.000 1.425 149 G CA -1.361 43.721 45.100 -0.031 0.000 0.787 149 G HN 0.421 nan 8.290 nan 0.000 0.484 150 R N 0.174 120.760 120.500 0.143 0.000 2.494 150 R HA 0.616 4.956 4.340 0.001 0.000 0.305 150 R C -0.361 176.039 176.300 0.166 0.000 0.959 150 R CA -0.666 55.529 56.100 0.158 0.000 0.864 150 R CB 2.401 32.749 30.300 0.081 0.000 1.159 150 R HN 0.549 nan 8.270 nan 0.000 0.446 151 E N 3.906 124.170 120.200 0.107 0.000 2.437 151 E HA 0.110 4.461 4.350 0.001 0.000 0.263 151 E C -0.307 176.217 176.600 -0.127 0.000 1.030 151 E CA -0.207 56.054 56.400 -0.231 0.000 0.934 151 E CB 0.603 30.121 29.700 -0.303 0.000 0.943 151 E HN 0.590 nan 8.360 nan 0.000 0.444 152 I N -0.183 120.284 120.570 -0.173 0.000 2.994 152 I HA 0.527 4.698 4.170 0.001 0.000 0.306 152 I C -2.651 173.406 176.117 -0.100 0.000 1.195 152 I CA -3.191 58.057 61.300 -0.087 0.000 1.001 152 I CB 2.029 40.008 38.000 -0.035 0.000 1.244 152 I HN 0.299 nan 8.210 nan 0.000 0.437 153 P HA 0.089 nan 4.420 nan 0.000 0.264 153 P C 1.012 178.283 177.300 -0.048 0.000 1.193 153 P CA -0.244 62.824 63.100 -0.053 0.000 0.763 153 P CB 0.985 32.666 31.700 -0.031 0.000 0.810 154 V N 3.181 123.062 119.914 -0.055 0.000 2.324 154 V HA -0.247 3.873 4.120 0.001 0.000 0.250 154 V C 1.617 177.698 176.094 -0.022 0.000 1.060 154 V CA 2.402 64.676 62.300 -0.043 0.000 1.042 154 V CB -1.024 30.773 31.823 -0.044 0.000 0.650 154 V HN 0.668 nan 8.190 nan 0.000 0.450 155 D N -0.012 120.377 120.400 -0.019 0.000 2.325 155 D HA -0.031 4.610 4.640 0.001 0.000 0.234 155 D C 1.563 177.862 176.300 -0.002 0.000 1.122 155 D CA 0.922 54.917 54.000 -0.008 0.000 0.850 155 D CB 0.064 40.859 40.800 -0.009 0.000 0.921 155 D HN 0.622 nan 8.370 nan 0.000 0.513 156 S N 0.083 115.782 115.700 -0.002 0.000 2.557 156 S HA 0.156 4.626 4.470 0.001 0.000 0.223 156 S C 0.933 175.544 174.600 0.018 0.000 0.969 156 S CA -0.859 57.345 58.200 0.007 0.000 0.927 156 S CB -0.706 62.495 63.200 0.003 0.000 0.806 156 S HN 0.437 nan 8.310 nan 0.000 0.489 157 I N -0.752 119.830 120.570 0.019 0.000 2.488 157 I HA 0.633 4.804 4.170 0.001 0.000 0.299 157 I C -0.180 175.956 176.117 0.032 0.000 0.984 157 I CA -1.376 59.944 61.300 0.032 0.000 1.250 157 I CB 1.425 39.446 38.000 0.036 0.000 1.389 157 I HN -0.224 nan 8.210 nan 0.000 0.488 158 V N 5.432 125.371 119.914 0.041 0.000 2.557 158 V HA 0.057 4.177 4.120 0.001 0.000 0.301 158 V C 0.459 176.575 176.094 0.036 0.000 1.026 158 V CA 0.272 62.595 62.300 0.039 0.000 1.137 158 V CB -0.289 31.562 31.823 0.046 0.000 0.917 158 V HN 0.641 nan 8.190 nan 0.000 0.484 159 K N 5.178 125.597 120.400 0.032 0.000 2.270 159 K HA 0.596 4.917 4.320 0.001 0.000 0.255 159 K C -0.598 176.022 176.600 0.034 0.000 0.936 159 K CA -0.619 55.687 56.287 0.031 0.000 0.809 159 K CB 2.249 34.764 32.500 0.026 0.000 1.131 159 K HN 0.473 nan 8.250 nan 0.000 0.427 160 L N 1.631 122.876 121.223 0.037 0.000 2.421 160 L HA 0.280 4.620 4.340 0.001 0.000 0.263 160 L C 0.489 177.383 176.870 0.040 0.000 1.122 160 L CA -0.805 54.059 54.840 0.040 0.000 0.804 160 L CB 0.545 42.631 42.059 0.044 0.000 1.150 160 L HN 0.527 nan 8.230 nan 0.000 0.457 161 N N 0.770 119.494 118.700 0.039 0.000 2.462 161 N HA 0.252 4.993 4.740 0.001 0.000 0.242 161 N C 0.127 175.663 175.510 0.044 0.000 1.010 161 N CA -0.425 52.650 53.050 0.041 0.000 0.939 161 N CB 1.114 39.623 38.487 0.038 0.000 1.127 161 N HN 0.416 nan 8.380 nan 0.000 0.509 162 V N -0.549 119.396 119.914 0.052 0.000 3.556 162 V HA 0.390 4.511 4.120 0.001 0.000 0.287 162 V C 0.416 176.548 176.094 0.063 0.000 1.422 162 V CA -0.101 62.231 62.300 0.053 0.000 1.038 162 V CB -0.389 31.475 31.823 0.067 0.000 0.850 162 V HN 0.423 nan 8.190 nan 0.000 0.437 163 E N 3.294 123.539 120.200 0.074 0.000 2.331 163 E HA 0.390 4.741 4.350 0.001 0.000 0.272 163 E C -2.468 174.196 176.600 0.107 0.000 1.036 163 E CA -1.545 54.912 56.400 0.094 0.000 0.864 163 E CB 1.329 31.086 29.700 0.095 0.000 1.035 163 E HN 0.377 nan 8.360 nan 0.000 0.408 164 P HA 0.215 nan 4.420 nan 0.000 0.284 164 P C -0.820 176.655 177.300 0.292 0.000 1.258 164 P CA -0.507 62.711 63.100 0.196 0.000 0.824 164 P CB 0.991 32.799 31.700 0.179 0.000 1.038 165 R N 0.685 121.332 120.500 0.245 0.000 2.674 165 R HA 0.726 5.066 4.340 0.001 0.000 0.266 165 R C -0.486 175.900 176.300 0.143 0.000 1.016 165 R CA -1.041 55.166 56.100 0.178 0.000 1.062 165 R CB 1.437 31.789 30.300 0.086 0.000 1.142 165 R HN 0.306 nan 8.270 nan 0.000 0.517 166 K N 1.046 121.396 120.400 -0.083 0.000 2.507 166 K HA 0.150 4.470 4.320 0.001 0.000 0.252 166 K C -1.189 175.269 176.600 -0.236 0.000 0.943 166 K CA -0.410 55.670 56.287 -0.345 0.000 0.808 166 K CB 1.821 33.761 32.500 -0.933 0.000 1.142 166 K HN 0.704 nan 8.250 nan 0.000 0.426 167 E N 3.202 123.295 120.200 -0.178 0.000 1.998 167 E HA 0.195 4.546 4.350 0.001 0.000 0.257 167 E C 0.579 177.092 176.600 -0.145 0.000 1.038 167 E CA -0.054 56.273 56.400 -0.123 0.000 0.869 167 E CB 0.913 30.570 29.700 -0.070 0.000 1.135 167 E HN 0.982 nan 8.360 nan 0.000 0.430 168 G N 4.279 112.983 108.800 -0.161 0.000 4.163 168 G HA2 -0.396 3.565 3.960 0.001 0.000 0.300 168 G HA3 -0.396 3.565 3.960 0.001 0.000 0.300 168 G C 0.681 175.463 174.900 -0.197 0.000 1.488 168 G CA 0.457 45.470 45.100 -0.146 0.000 1.052 168 G HN 0.642 nan 8.290 nan 0.000 0.687 169 D N 0.277 120.571 120.400 -0.177 0.000 2.500 169 D HA 0.305 4.946 4.640 0.001 0.000 0.218 169 D C 0.706 176.884 176.300 -0.204 0.000 1.140 169 D CA 0.567 54.455 54.000 -0.187 0.000 0.830 169 D CB 0.247 40.988 40.800 -0.097 0.000 1.055 169 D HN 0.622 nan 8.370 nan 0.000 0.512 170 V N 1.341 121.146 119.914 -0.182 0.000 2.439 170 V HA 0.281 4.402 4.120 0.001 0.000 0.282 170 V C -0.506 175.505 176.094 -0.139 0.000 1.039 170 V CA -0.695 61.545 62.300 -0.100 0.000 0.913 170 V CB 1.299 33.098 31.823 -0.041 0.000 0.983 170 V HN 0.051 nan 8.190 nan 0.000 0.460 171 W N 4.658 125.952 121.300 -0.011 0.000 2.417 171 W HA 0.588 5.248 4.660 0.000 0.000 0.317 171 W C -0.069 176.447 176.519 -0.005 0.000 1.121 171 W CA -0.506 56.834 57.345 -0.008 0.000 1.208 171 W CB 1.532 30.981 29.460 -0.019 0.000 1.253 171 W HN 0.442 nan 8.180 nan 0.000 0.533 172 I N 5.934 126.693 120.570 0.315 0.000 2.442 172 I HA 0.358 4.529 4.170 0.001 0.000 0.279 172 I C -1.066 175.161 176.117 0.182 0.000 1.081 172 I CA -0.484 60.923 61.300 0.179 0.000 1.197 172 I CB -0.446 37.617 38.000 0.105 0.000 1.394 172 I HN 0.235 nan 8.210 nan 0.000 0.488 173 L N 6.277 127.583 121.223 0.138 0.000 2.400 173 L HA 0.622 4.963 4.340 0.001 0.000 0.264 173 L C -0.080 176.811 176.870 0.035 0.000 1.061 173 L CA -0.970 53.909 54.840 0.065 0.000 0.799 173 L CB 1.042 43.099 42.059 -0.003 0.000 1.240 173 L HN 0.507 nan 8.230 nan 0.000 0.461 174 K N -0.802 119.598 120.400 0.000 0.000 2.385 174 K HA 0.610 4.930 4.320 0.001 0.000 0.248 174 K C -1.345 175.223 176.600 -0.052 0.000 0.955 174 K CA -0.896 55.383 56.287 -0.012 0.000 0.816 174 K CB 1.976 34.472 32.500 -0.006 0.000 1.250 174 K HN 0.196 nan 8.250 nan 0.000 0.434 175 V N 4.373 124.256 119.914 -0.051 0.000 2.370 175 V HA 0.068 4.189 4.120 0.001 0.000 0.257 175 V C 1.217 177.239 176.094 -0.121 0.000 1.064 175 V CA -0.328 61.918 62.300 -0.089 0.000 0.975 175 V CB -0.351 31.430 31.823 -0.070 0.000 1.067 175 V HN 0.851 nan 8.190 nan 0.000 0.485 176 I N 1.769 122.222 120.570 -0.195 0.000 3.419 176 I HA 0.329 4.500 4.170 0.001 0.000 0.286 176 I C 0.304 176.286 176.117 -0.226 0.000 1.268 176 I CA 0.624 61.797 61.300 -0.211 0.000 1.414 176 I CB 0.054 37.874 38.000 -0.300 0.000 1.074 176 I HN 0.488 nan 8.210 nan 0.000 0.457 177 Y N 0.840 120.857 120.300 -0.471 0.000 2.620 177 Y HA 0.618 5.169 4.550 0.002 0.000 0.331 177 Y C -1.761 173.976 175.900 -0.272 0.000 1.173 177 Y CA -1.635 56.184 58.100 -0.467 0.000 1.076 177 Y CB 1.599 39.455 38.460 -1.007 0.000 1.336 177 Y HN -0.083 nan 8.280 nan 0.000 0.459 178 I N 5.105 125.078 120.570 -0.994 0.000 2.497 178 I HA 0.249 4.419 4.170 0.001 0.000 0.284 178 I C -1.175 174.558 176.117 -0.640 0.000 1.060 178 I CA -0.818 60.146 61.300 -0.561 0.000 1.071 178 I CB 1.551 39.335 38.000 -0.361 0.000 1.216 178 I HN 0.621 nan 8.210 nan 0.000 0.442 179 D N 3.838 124.122 120.400 -0.194 0.000 2.433 179 D HA 0.076 4.717 4.640 0.001 0.000 0.255 179 D C 0.554 176.815 176.300 -0.064 0.000 1.226 179 D CA -0.351 53.654 54.000 0.008 0.000 1.015 179 D CB 0.841 41.819 40.800 0.297 0.000 1.091 179 D HN 0.355 nan 8.370 nan 0.000 0.527 180 D N -1.069 119.258 120.400 -0.121 0.000 2.350 180 D HA -0.086 4.555 4.640 0.001 0.000 0.216 180 D C 1.184 177.294 176.300 -0.318 0.000 0.968 180 D CA 0.777 54.621 54.000 -0.261 0.000 0.894 180 D CB -0.097 40.481 40.800 -0.369 0.000 0.909 180 D HN 0.321 nan 8.370 nan 0.000 0.520 181 F N -0.056 119.867 119.950 -0.044 0.000 2.743 181 F HA 0.197 4.724 4.527 0.000 0.000 0.297 181 F C 2.103 177.857 175.800 -0.077 0.000 1.131 181 F CA 0.485 58.441 58.000 -0.074 0.000 1.426 181 F CB 0.215 39.149 39.000 -0.109 0.000 1.116 181 F HN 0.010 nan 8.300 nan 0.000 0.583 182 G N -0.093 108.752 108.800 0.074 0.000 2.175 182 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 182 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 182 G C 0.016 174.931 174.900 0.025 0.000 0.982 182 G CA -0.370 44.736 45.100 0.011 0.000 0.641 182 G HN 0.234 nan 8.290 nan 0.000 0.527 183 N N 0.413 119.166 118.700 0.088 0.000 2.483 183 N HA 0.347 5.087 4.740 0.001 0.000 0.264 183 N C 0.274 175.813 175.510 0.048 0.000 1.197 183 N CA 0.254 53.363 53.050 0.099 0.000 0.927 183 N CB 1.678 40.275 38.487 0.184 0.000 1.065 183 N HN 0.161 nan 8.380 nan 0.000 0.461 184 V N 3.675 123.604 119.914 0.025 0.000 2.407 184 V HA 0.334 4.454 4.120 0.001 0.000 0.278 184 V C 0.317 176.411 176.094 0.000 0.000 1.037 184 V CA -0.674 61.613 62.300 -0.022 0.000 0.900 184 V CB 0.975 32.776 31.823 -0.037 0.000 0.983 184 V HN 0.404 nan 8.190 nan 0.000 0.459 185 I N 6.019 126.557 120.570 -0.053 0.000 2.377 185 I HA 0.476 4.647 4.170 0.001 0.000 0.293 185 I C -0.163 175.871 176.117 -0.139 0.000 0.987 185 I CA -0.024 61.239 61.300 -0.061 0.000 1.185 185 I CB 1.532 39.443 38.000 -0.150 0.000 1.341 185 I HN 0.373 nan 8.210 nan 0.000 0.455 186 L N 5.637 126.807 121.223 -0.088 0.000 2.334 186 L HA 0.465 4.806 4.340 0.001 0.000 0.276 186 L C 0.408 177.180 176.870 -0.162 0.000 1.014 186 L CA -0.924 53.847 54.840 -0.115 0.000 0.815 186 L CB 1.381 43.402 42.059 -0.064 0.000 1.268 186 L HN 0.622 nan 8.230 nan 0.000 0.428 187 N N 3.429 122.014 118.700 -0.192 0.000 3.167 187 N HA 0.050 4.791 4.740 0.001 0.000 0.318 187 N C -1.006 174.499 175.510 -0.008 0.000 1.268 187 N CA -0.041 52.900 53.050 -0.180 0.000 1.197 187 N CB 0.219 38.636 38.487 -0.116 0.000 1.464 187 N HN 0.381 nan 8.380 nan 0.000 0.555 188 L N 0.594 121.870 121.223 0.088 0.000 2.404 188 L HA 0.454 4.794 4.340 0.001 0.000 0.272 188 L C -0.885 176.175 176.870 0.317 0.000 0.980 188 L CA -0.433 54.399 54.840 -0.014 0.000 0.836 188 L CB 1.518 43.340 42.059 -0.394 0.000 1.238 188 L HN 0.389 nan 8.230 nan 0.000 0.408 189 E N 2.807 123.164 120.200 0.261 0.000 2.416 189 E HA 0.537 4.887 4.350 0.001 0.000 0.273 189 E C -0.455 176.185 176.600 0.067 0.000 0.935 189 E CA -0.955 55.560 56.400 0.191 0.000 0.784 189 E CB 1.009 30.713 29.700 0.008 0.000 1.301 189 E HN 0.480 nan 8.360 nan 0.000 0.454 190 N N -0.844 117.772 118.700 -0.140 0.000 2.778 190 N HA -0.204 4.537 4.740 0.001 0.000 0.249 190 N C -0.560 174.880 175.510 -0.116 0.000 1.069 190 N CA 1.490 54.451 53.050 -0.149 0.000 0.831 190 N CB -1.897 36.563 38.487 -0.044 0.000 1.142 190 N HN 0.627 nan 8.380 nan 0.000 0.573 191 Y N -0.154 120.130 120.300 -0.028 0.000 2.260 191 Y HA 0.521 5.072 4.550 0.001 0.000 0.339 191 Y C 0.861 176.756 175.900 -0.010 0.000 1.317 191 Y CA -0.729 57.362 58.100 -0.014 0.000 1.514 191 Y CB 0.475 38.882 38.460 -0.087 0.000 1.382 191 Y HN -0.107 nan 8.280 nan 0.000 0.581 192 E N 1.202 121.521 120.200 0.199 0.000 2.259 192 E HA 0.072 4.422 4.350 0.001 0.000 0.281 192 E C -0.772 175.899 176.600 0.119 0.000 1.027 192 E CA -0.804 55.650 56.400 0.090 0.000 0.838 192 E CB 0.908 30.660 29.700 0.086 0.000 1.066 192 E HN 0.535 nan 8.360 nan 0.000 0.401 193 K N 5.626 126.039 120.400 0.023 0.000 2.366 193 K HA -0.001 4.319 4.320 0.001 0.000 0.272 193 K C -2.005 174.521 176.600 -0.124 0.000 1.151 193 K CA -0.799 55.471 56.287 -0.028 0.000 1.173 193 K CB 0.255 32.789 32.500 0.056 0.000 0.853 193 K HN 0.235 nan 8.250 nan 0.000 0.473 194 P HA 0.120 nan 4.420 nan 0.000 0.279 194 P C -0.404 176.795 177.300 -0.168 0.000 1.276 194 P CA -0.407 62.536 63.100 -0.262 0.000 0.801 194 P CB 1.174 32.672 31.700 -0.336 0.000 1.127 195 R N -1.080 119.397 120.500 -0.038 0.000 2.195 195 R HA 0.172 4.512 4.340 0.001 0.000 0.197 195 R C 0.038 176.386 176.300 0.080 0.000 0.990 195 R CA 0.826 56.956 56.100 0.050 0.000 1.048 195 R CB 0.418 30.741 30.300 0.039 0.000 0.997 195 R HN 0.515 nan 8.270 nan 0.000 0.502 196 T N -0.378 114.199 114.554 0.039 0.000 2.883 196 T HA 0.483 4.834 4.350 0.001 0.000 0.296 196 T C -1.533 173.186 174.700 0.032 0.000 1.117 196 T CA -0.523 61.613 62.100 0.059 0.000 1.006 196 T CB 2.736 71.632 68.868 0.046 0.000 1.191 196 T HN -0.221 nan 8.240 nan 0.000 0.508 197 V N 2.352 122.301 119.914 0.057 0.000 2.612 197 V HA 0.378 4.498 4.120 0.001 0.000 0.301 197 V C -0.856 175.272 176.094 0.056 0.000 1.059 197 V CA -0.931 61.394 62.300 0.042 0.000 0.886 197 V CB 1.820 33.678 31.823 0.059 0.000 1.007 197 V HN 0.969 nan 8.190 nan 0.000 0.426 198 E N 5.905 126.139 120.200 0.057 0.000 2.151 198 E HA 0.591 4.941 4.350 0.001 0.000 0.275 198 E C -0.989 175.665 176.600 0.091 0.000 0.936 198 E CA -0.779 55.663 56.400 0.070 0.000 0.777 198 E CB 2.109 31.844 29.700 0.059 0.000 1.108 198 E HN 0.540 nan 8.360 nan 0.000 0.401 199 L N 4.845 126.144 121.223 0.126 0.000 2.389 199 L HA 0.154 4.495 4.340 0.001 0.000 0.265 199 L C 1.152 178.128 176.870 0.177 0.000 1.167 199 L CA -0.320 54.637 54.840 0.195 0.000 1.045 199 L CB -0.249 41.995 42.059 0.308 0.000 1.351 199 L HN 0.683 nan 8.230 nan 0.000 0.419 200 L N 0.497 121.774 121.223 0.090 0.000 2.211 200 L HA -0.250 4.090 4.340 0.001 0.000 0.216 200 L C 1.599 178.444 176.870 -0.042 0.000 1.092 200 L CA 1.153 56.012 54.840 0.031 0.000 0.767 200 L CB -0.387 41.682 42.059 0.016 0.000 0.894 200 L HN 0.633 nan 8.230 nan 0.000 0.437 201 D N -0.527 119.799 120.400 -0.124 0.000 2.371 201 D HA -0.076 4.564 4.640 0.001 0.000 0.221 201 D C 1.257 177.124 176.300 -0.722 0.000 0.986 201 D CA 1.209 54.941 54.000 -0.446 0.000 0.899 201 D CB 0.194 40.605 40.800 -0.648 0.000 0.902 201 D HN 0.422 nan 8.370 nan 0.000 0.530 202 F N -0.294 119.662 119.950 0.010 0.000 2.856 202 F HA 0.187 4.714 4.527 -0.000 0.000 0.338 202 F C 0.476 176.283 175.800 0.010 0.000 1.100 202 F CA -0.554 57.452 58.000 0.009 0.000 1.150 202 F CB 0.133 39.139 39.000 0.009 0.000 1.101 202 F HN -0.285 nan 8.300 nan 0.000 0.548 203 N N 1.648 120.430 118.700 0.135 0.000 2.735 203 N HA -0.190 4.551 4.740 0.001 0.000 0.248 203 N C -0.727 174.843 175.510 0.100 0.000 1.083 203 N CA 0.574 53.678 53.050 0.089 0.000 0.703 203 N CB -1.408 37.115 38.487 0.059 0.000 1.005 203 N HN 0.308 nan 8.380 nan 0.000 0.550 204 L N 0.412 121.713 121.223 0.129 0.000 2.296 204 L HA 0.414 4.754 4.340 0.001 0.000 0.286 204 L C 0.721 177.637 176.870 0.076 0.000 1.023 204 L CA -0.700 54.196 54.840 0.095 0.000 0.812 204 L CB 1.553 43.668 42.059 0.093 0.000 1.223 204 L HN -0.105 nan 8.230 nan 0.000 0.421 205 R N 3.316 123.850 120.500 0.056 0.000 2.265 205 R HA 0.639 4.980 4.340 0.001 0.000 0.319 205 R C -1.225 175.104 176.300 0.048 0.000 1.006 205 R CA -0.100 56.031 56.100 0.051 0.000 0.880 205 R CB 0.687 31.013 30.300 0.043 0.000 1.077 205 R HN 0.487 nan 8.270 nan 0.000 0.454 206 L N 6.199 127.455 121.223 0.056 0.000 2.346 206 L HA 0.602 4.942 4.340 0.001 0.000 0.274 206 L C -2.145 174.771 176.870 0.077 0.000 1.007 206 L CA -2.456 52.419 54.840 0.057 0.000 0.818 206 L CB 2.257 44.351 42.059 0.059 0.000 1.284 206 L HN 0.463 nan 8.230 nan 0.000 0.424 207 P HA 0.066 nan 4.420 nan 0.000 0.275 207 P C -1.495 175.878 177.300 0.121 0.000 1.228 207 P CA -0.046 63.101 63.100 0.079 0.000 0.786 207 P CB 0.354 32.079 31.700 0.041 0.000 0.927 208 Y N 3.808 124.112 120.300 0.007 0.000 2.587 208 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 208 Y C -1.128 174.772 175.900 -0.001 0.000 0.980 208 Y CA -0.365 57.739 58.100 0.008 0.000 1.272 208 Y CB 0.001 38.477 38.460 0.026 0.000 1.094 208 Y HN 0.173 nan 8.280 nan 0.000 0.503 209 L N 3.662 124.740 121.223 -0.242 0.000 2.303 209 L HA 0.447 4.787 4.340 0.001 0.000 0.266 209 L C 1.190 177.862 176.870 -0.330 0.000 1.011 209 L CA -0.988 53.724 54.840 -0.212 0.000 0.818 209 L CB 1.392 43.380 42.059 -0.117 0.000 1.326 209 L HN 0.358 nan 8.230 nan 0.000 0.435 210 E N -0.059 120.003 120.200 -0.230 0.000 2.160 210 E HA -0.087 4.263 4.350 0.001 0.000 0.195 210 E C 0.462 176.887 176.600 -0.292 0.000 0.991 210 E CA 1.049 57.310 56.400 -0.232 0.000 0.810 210 E CB 0.152 29.767 29.700 -0.143 0.000 0.742 210 E HN 0.643 nan 8.360 nan 0.000 0.466 211 T N -2.418 111.960 114.554 -0.293 0.000 2.802 211 T HA 0.247 4.597 4.350 0.001 0.000 0.311 211 T C 0.157 174.655 174.700 -0.336 0.000 1.405 211 T CA -0.711 61.141 62.100 -0.414 0.000 1.016 211 T CB 0.161 68.866 68.868 -0.272 0.000 1.352 211 T HN -0.154 nan 8.240 nan 0.000 0.498 212 Y N 1.286 121.528 120.300 -0.097 0.000 2.102 212 Y HA -0.038 4.512 4.550 0.001 0.000 0.280 212 Y C 2.605 178.463 175.900 -0.070 0.000 1.178 212 Y CA 1.915 59.961 58.100 -0.089 0.000 1.146 212 Y CB -0.982 37.411 38.460 -0.111 0.000 0.968 212 Y HN 0.740 nan 8.280 nan 0.000 0.504 213 G N -0.242 108.606 108.800 0.080 0.000 2.535 213 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 213 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 213 G C 1.458 176.359 174.900 0.001 0.000 1.122 213 G CA 0.490 45.609 45.100 0.032 0.000 0.769 213 G HN 0.407 nan 8.290 nan 0.000 0.549 214 L N 0.301 121.511 121.223 -0.022 0.000 2.465 214 L HA 0.122 4.463 4.340 0.001 0.000 0.224 214 L C 1.069 177.931 176.870 -0.014 0.000 1.145 214 L CA -0.007 54.816 54.840 -0.027 0.000 0.834 214 L CB -0.256 41.772 42.059 -0.052 0.000 0.944 214 L HN 0.235 nan 8.230 nan 0.000 0.451 215 V N -4.369 115.543 119.914 -0.004 0.000 3.046 215 V HA 0.435 4.555 4.120 0.001 0.000 0.316 215 V C -0.088 176.011 176.094 0.009 0.000 1.104 215 V CA -1.168 61.134 62.300 0.003 0.000 1.006 215 V CB 1.857 33.683 31.823 0.005 0.000 1.058 215 V HN 0.012 nan 8.190 nan 0.000 0.440 216 E N 1.043 121.247 120.200 0.007 0.000 2.392 216 E HA 0.183 4.533 4.350 0.001 0.000 0.259 216 E C -0.243 176.361 176.600 0.007 0.000 1.108 216 E CA -0.514 55.889 56.400 0.006 0.000 0.916 216 E CB 0.692 30.394 29.700 0.004 0.000 0.989 216 E HN 0.720 nan 8.360 nan 0.000 0.432 217 K N 0.437 120.839 120.400 0.003 0.000 2.511 217 K HA -0.057 4.263 4.320 0.001 0.000 0.280 217 K C 0.735 177.334 176.600 -0.001 0.000 1.008 217 K CA 1.071 57.358 56.287 0.000 0.000 1.050 217 K CB -0.036 32.463 32.500 -0.003 0.000 0.889 217 K HN 0.716 nan 8.250 nan 0.000 0.484 218 G N 2.377 111.175 108.800 -0.003 0.000 2.225 218 G HA2 -0.206 3.755 3.960 0.001 0.000 0.254 218 G HA3 -0.206 3.755 3.960 0.001 0.000 0.254 218 G C -0.075 174.823 174.900 -0.004 0.000 0.988 218 G CA 0.225 45.322 45.100 -0.005 0.000 0.625 218 G HN 0.641 nan 8.290 nan 0.000 0.527 222 A N 1.452 124.274 122.820 0.004 0.000 2.365 222 A HA 0.963 5.283 4.320 0.001 0.000 0.318 222 A C -1.199 176.272 177.584 -0.188 0.000 1.091 222 A CA -0.563 51.489 52.037 0.025 0.000 0.763 222 A CB 1.466 20.581 19.000 0.191 0.000 1.248 222 A HN 0.833 nan 8.150 nan 0.000 0.442 223 L N 0.695 121.772 121.223 -0.245 0.000 2.479 223 L HA 0.660 5.000 4.340 0.001 0.000 0.255 223 L C -2.314 174.389 176.870 -0.279 0.000 1.026 223 L CA -1.791 52.733 54.840 -0.527 0.000 0.842 223 L CB 0.881 42.699 42.059 -0.402 0.000 1.444 223 L HN 0.330 nan 8.230 nan 0.000 0.409 224 P HA 0.043 nan 4.420 nan 0.000 0.239 224 P C 0.695 178.035 177.300 0.066 0.000 1.184 224 P CA 1.094 64.253 63.100 0.099 0.000 0.760 224 P CB 0.214 31.957 31.700 0.072 0.000 0.884 225 G N 1.145 109.928 108.800 -0.029 0.000 2.740 225 G HA2 -0.241 3.719 3.960 0.001 0.000 0.250 225 G HA3 -0.241 3.719 3.960 0.001 0.000 0.250 225 G C 0.600 175.462 174.900 -0.063 0.000 1.358 225 G CA 0.267 45.366 45.100 -0.001 0.000 0.897 225 G HN 0.368 nan 8.290 nan 0.000 0.567 226 S N -2.083 113.528 115.700 -0.147 0.000 2.578 226 S HA 0.339 4.809 4.470 0.001 0.000 0.231 226 S C 0.776 175.111 174.600 -0.440 0.000 0.994 226 S CA 0.778 58.791 58.200 -0.312 0.000 0.956 226 S CB 0.256 63.208 63.200 -0.413 0.000 0.870 226 S HN 0.841 nan 8.310 nan 0.000 0.494 227 H N 1.377 120.539 119.070 0.153 0.000 2.567 227 H HA 0.341 4.897 4.556 0.001 0.000 0.267 227 H C -0.480 174.863 175.328 0.026 0.000 1.148 227 H CA -0.346 55.790 56.048 0.146 0.000 1.031 227 H CB 0.383 30.333 29.762 0.314 0.000 1.691 227 H HN 0.164 nan 8.280 nan 0.000 0.588 228 D N -0.866 119.569 120.400 0.059 0.000 3.077 228 D HA -0.230 4.410 4.640 0.001 0.000 0.212 228 D C -0.602 175.638 176.300 -0.101 0.000 1.125 228 D CA 1.089 55.042 54.000 -0.077 0.000 0.970 228 D CB -1.320 39.370 40.800 -0.183 0.000 1.110 228 D HN 0.388 nan 8.370 nan 0.000 0.419 229 Y N -0.441 120.006 120.300 0.246 0.000 2.654 229 Y HA 0.565 5.116 4.550 0.001 0.000 0.327 229 Y C 0.473 176.546 175.900 0.288 0.000 1.122 229 Y CA -1.205 57.056 58.100 0.268 0.000 1.227 229 Y CB 0.590 39.207 38.460 0.262 0.000 1.370 229 Y HN -0.078 nan 8.280 nan 0.000 0.528 230 L N 1.778 123.255 121.223 0.424 0.000 2.290 230 L HA 0.348 4.688 4.340 0.001 0.000 0.284 230 L C -0.310 176.667 176.870 0.179 0.000 1.078 230 L CA -0.054 54.929 54.840 0.238 0.000 0.815 230 L CB 0.393 42.419 42.059 -0.055 0.000 1.162 230 L HN 0.649 nan 8.230 nan 0.000 0.435 231 E N 4.768 125.064 120.200 0.160 0.000 2.195 231 E HA 0.451 4.801 4.350 0.001 0.000 0.271 231 E C -1.452 175.191 176.600 0.072 0.000 0.923 231 E CA -0.862 55.609 56.400 0.117 0.000 0.790 231 E CB 1.376 31.153 29.700 0.128 0.000 1.155 231 E HN 0.549 nan 8.360 nan 0.000 0.402 232 I N 2.890 123.496 120.570 0.060 0.000 2.410 232 I HA 0.525 4.695 4.170 0.001 0.000 0.286 232 I C -0.301 175.847 176.117 0.052 0.000 1.009 232 I CA -0.483 60.840 61.300 0.038 0.000 1.111 232 I CB 0.660 38.664 38.000 0.007 0.000 1.262 232 I HN 0.552 nan 8.210 nan 0.000 0.443 233 A N 6.041 128.902 122.820 0.069 0.000 2.515 233 A HA 0.858 5.179 4.320 0.001 0.000 0.296 233 A C -1.331 176.295 177.584 0.071 0.000 1.094 233 A CA -0.557 51.543 52.037 0.104 0.000 0.718 233 A CB 1.998 21.165 19.000 0.278 0.000 1.307 233 A HN 0.294 nan 8.150 nan 0.000 0.408 234 V N 2.451 122.390 119.914 0.042 0.000 2.357 234 V HA 0.250 4.371 4.120 0.001 0.000 0.284 234 V C 0.530 176.632 176.094 0.014 0.000 1.018 234 V CA -0.707 61.603 62.300 0.017 0.000 0.841 234 V CB 1.113 32.929 31.823 -0.012 0.000 0.991 234 V HN 1.017 nan 8.190 nan 0.000 0.437 238 S N -0.375 115.320 115.700 -0.009 0.000 2.423 238 S HA 0.555 5.025 4.470 0.001 0.000 0.317 238 S C 1.333 175.916 174.600 -0.028 0.000 1.065 238 S CA 0.606 58.800 58.200 -0.010 0.000 1.111 238 S CB 0.821 64.011 63.200 -0.016 0.000 0.968 238 S HN 1.670 nan 8.310 nan 0.000 0.474 239 A N 4.960 127.765 122.820 -0.025 0.000 2.015 239 A HA 0.198 4.518 4.320 0.001 0.000 0.219 239 A C 2.239 179.777 177.584 -0.077 0.000 1.163 239 A CA 1.478 53.485 52.037 -0.050 0.000 0.646 239 A CB -0.884 18.100 19.000 -0.027 0.000 0.806 239 A HN 1.098 nan 8.150 nan 0.000 0.448 240 A N -0.029 122.755 122.820 -0.060 0.000 1.898 240 A HA -0.124 4.196 4.320 0.001 0.000 0.216 240 A C 1.864 179.408 177.584 -0.066 0.000 1.181 240 A CA 1.476 53.471 52.037 -0.069 0.000 0.620 240 A CB -0.417 18.541 19.000 -0.069 0.000 0.819 240 A HN 0.596 nan 8.150 nan 0.000 0.442 241 E N -0.839 119.328 120.200 -0.056 0.000 2.347 241 E HA -0.095 4.256 4.350 0.001 0.000 0.196 241 E C 2.154 178.721 176.600 -0.055 0.000 1.008 241 E CA 0.171 56.543 56.400 -0.046 0.000 0.852 241 E CB 0.022 29.701 29.700 -0.036 0.000 0.783 241 E HN 0.339 nan 8.360 nan 0.000 0.505 242 R N 0.568 121.018 120.500 -0.083 0.000 2.054 242 R HA 0.015 4.355 4.340 0.001 0.000 0.223 242 R C 2.362 178.563 176.300 -0.165 0.000 1.176 242 R CA 0.798 56.833 56.100 -0.109 0.000 0.934 242 R CB -0.877 29.344 30.300 -0.132 0.000 0.828 242 R HN 0.196 nan 8.270 nan 0.000 0.441 243 L N 1.220 122.267 121.223 -0.294 0.000 2.450 243 L HA -0.062 4.278 4.340 0.001 0.000 0.224 243 L C 0.475 177.280 176.870 -0.108 0.000 1.149 243 L CA 0.414 54.944 54.840 -0.518 0.000 0.816 243 L CB -0.934 40.724 42.059 -0.669 0.000 0.932 243 L HN 0.502 nan 8.230 nan 0.000 0.449 244 N N 0.511 119.178 118.700 -0.055 0.000 2.669 244 N HA -0.165 4.576 4.740 0.001 0.000 0.266 244 N C -0.426 175.114 175.510 0.049 0.000 1.024 244 N CA 0.112 53.168 53.050 0.010 0.000 0.766 244 N CB -0.209 38.303 38.487 0.042 0.000 0.898 244 N HN 0.273 nan 8.380 nan 0.000 0.548 245 V N -1.938 117.988 119.914 0.020 0.000 3.158 245 V HA 0.758 4.879 4.120 0.001 0.000 0.315 245 V C 0.105 176.193 176.094 -0.010 0.000 1.148 245 V CA -0.794 61.527 62.300 0.035 0.000 1.042 245 V CB 2.198 34.053 31.823 0.052 0.000 1.101 245 V HN 0.185 nan 8.190 nan 0.000 0.448 246 K N 0.103 120.495 120.400 -0.013 0.000 2.433 246 K HA 0.733 5.054 4.320 0.001 0.000 0.252 246 K C -1.370 175.200 176.600 -0.051 0.000 1.015 246 K CA -0.919 55.345 56.287 -0.037 0.000 0.860 246 K CB 2.488 34.976 32.500 -0.020 0.000 1.359 246 K HN 0.615 nan 8.250 nan 0.000 0.452 247 V N 1.665 121.537 119.914 -0.071 0.000 2.585 247 V HA 0.198 4.318 4.120 0.001 0.000 0.296 247 V C 1.234 177.309 176.094 -0.033 0.000 1.035 247 V CA 1.736 63.994 62.300 -0.069 0.000 1.084 247 V CB 0.437 32.215 31.823 -0.074 0.000 0.953 247 V HN 1.131 nan 8.190 nan 0.000 0.483 248 G N 3.908 112.691 108.800 -0.028 0.000 2.279 248 G HA2 -0.184 3.776 3.960 0.001 0.000 0.223 248 G HA3 -0.184 3.776 3.960 0.001 0.000 0.223 248 G C -0.049 174.850 174.900 -0.002 0.000 1.015 248 G CA -0.025 45.069 45.100 -0.009 0.000 0.621 248 G HN 0.674 nan 8.290 nan 0.000 0.506 249 D N 1.748 122.147 120.400 -0.002 0.000 2.382 249 D HA 0.494 5.135 4.640 0.001 0.000 0.240 249 D C 0.641 176.951 176.300 0.017 0.000 1.146 249 D CA 0.447 54.454 54.000 0.012 0.000 0.897 249 D CB 0.637 41.452 40.800 0.024 0.000 1.197 249 D HN 0.563 nan 8.370 nan 0.000 0.432 250 E N 0.293 120.507 120.200 0.023 0.000 2.202 250 E HA 0.605 4.955 4.350 0.001 0.000 0.272 250 E C -0.592 176.031 176.600 0.039 0.000 0.951 250 E CA -0.748 55.670 56.400 0.029 0.000 0.813 250 E CB 1.660 31.376 29.700 0.026 0.000 1.151 250 E HN 0.221 nan 8.360 nan 0.000 0.398 251 L N 1.942 123.198 121.223 0.054 0.000 2.431 251 L HA 0.509 4.850 4.340 0.001 0.000 0.266 251 L C -0.287 176.626 176.870 0.073 0.000 0.978 251 L CA -0.849 54.033 54.840 0.070 0.000 0.822 251 L CB 2.135 44.269 42.059 0.125 0.000 1.310 251 L HN 0.307 nan 8.230 nan 0.000 0.409 252 R N 1.914 122.445 120.500 0.052 0.000 2.216 252 R HA 0.568 4.908 4.340 0.001 0.000 0.332 252 R C -1.069 175.286 176.300 0.091 0.000 1.056 252 R CA -0.398 55.742 56.100 0.066 0.000 0.901 252 R CB 1.446 31.761 30.300 0.024 0.000 1.039 252 R HN 0.292 nan 8.270 nan 0.000 0.456 253 V N 4.099 124.094 119.914 0.135 0.000 2.588 253 V HA 0.417 4.537 4.120 0.001 0.000 0.304 253 V C -0.217 175.983 176.094 0.175 0.000 1.042 253 V CA -0.870 61.511 62.300 0.134 0.000 0.877 253 V CB 2.028 33.910 31.823 0.100 0.000 0.996 253 V HN 0.655 nan 8.190 nan 0.000 0.425 254 R N 3.682 124.255 120.500 0.120 0.000 2.437 254 R HA 0.628 4.969 4.340 0.001 0.000 0.310 254 R C -1.722 174.635 176.300 0.095 0.000 0.955 254 R CA -0.793 55.375 56.100 0.114 0.000 0.851 254 R CB 1.322 31.657 30.300 0.058 0.000 1.161 254 R HN 0.555 nan 8.270 nan 0.000 0.446 255 L N 6.002 127.301 121.223 0.126 0.000 2.257 255 L HA 0.375 4.715 4.340 0.001 0.000 0.290 255 L C -0.352 176.538 176.870 0.034 0.000 1.044 255 L CA 0.091 54.961 54.840 0.049 0.000 0.810 255 L CB 1.239 43.323 42.059 0.042 0.000 1.193 255 L HN 0.540 nan 8.230 nan 0.000 0.425 256 L N 0.000 121.229 121.223 0.009 0.000 2.949 256 L HA 0.000 4.340 4.340 0.001 0.000 0.249 256 L CA 0.000 54.847 54.840 0.011 0.000 0.813 256 L CB 0.000 42.069 42.059 0.018 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502