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 2e2i_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.594 176.600 -0.010 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 3 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 4 E N -0.597 119.597 120.200 -0.010 0.000 2.502 4 E HA 0.350 4.704 4.350 0.007 0.000 0.206 4 E C 1.113 177.709 176.600 -0.007 0.000 0.821 4 E CA 0.352 56.747 56.400 -0.008 0.000 1.354 4 E CB 1.409 31.105 29.700 -0.008 0.000 1.336 4 E HN 0.261 nan 8.360 nan 0.000 0.675 5 G N 1.245 110.040 108.800 -0.008 0.000 2.851 5 G HA2 0.369 4.333 3.960 0.007 0.000 0.208 5 G HA3 0.369 4.333 3.960 0.007 0.000 0.208 5 G C -2.314 172.583 174.900 -0.006 0.000 1.894 5 G CA -0.490 44.606 45.100 -0.006 0.000 0.732 5 G HN -0.004 nan 8.290 nan 0.000 0.802 6 P HA 0.182 nan 4.420 nan 0.000 0.267 6 P C -0.891 176.402 177.300 -0.011 0.000 1.195 6 P CA 0.653 63.747 63.100 -0.009 0.000 0.773 6 P CB 0.471 32.160 31.700 -0.018 0.000 0.837 7 Q N 0.753 120.549 119.800 -0.006 0.000 2.271 7 Q HA 0.413 4.757 4.340 0.007 0.000 0.268 7 Q C -1.137 174.857 176.000 -0.009 0.000 1.021 7 Q CA -0.653 55.143 55.803 -0.012 0.000 0.802 7 Q CB 2.230 30.963 28.738 -0.009 0.000 1.282 7 Q HN 0.115 nan 8.270 nan 0.000 0.431 8 V N 1.871 121.769 119.914 -0.026 0.000 2.630 8 V HA 0.592 4.717 4.120 0.007 0.000 0.305 8 V C -0.069 176.012 176.094 -0.022 0.000 1.046 8 V CA -0.717 61.568 62.300 -0.026 0.000 0.934 8 V CB 2.108 33.859 31.823 -0.121 0.000 1.003 8 V HN 0.580 nan 8.190 nan 0.000 0.451 9 K N 3.767 124.172 120.400 0.009 0.000 2.716 9 K HA 0.400 4.724 4.320 0.007 0.000 0.249 9 K C -1.061 175.563 176.600 0.039 0.000 1.004 9 K CA -0.624 55.662 56.287 -0.001 0.000 0.968 9 K CB 1.014 33.499 32.500 -0.025 0.000 1.214 9 K HN 0.526 nan 8.250 nan 0.000 0.476 10 I N 4.317 124.907 120.570 0.034 0.000 2.775 10 I HA -0.038 4.137 4.170 0.007 0.000 0.290 10 I C 1.557 177.708 176.117 0.056 0.000 1.203 10 I CA 0.575 61.921 61.300 0.077 0.000 1.433 10 I CB 0.304 38.324 38.000 0.034 0.000 1.354 10 I HN 0.696 nan 8.210 nan 0.000 0.579 11 R N 3.868 124.410 120.500 0.071 0.000 1.986 11 R HA 0.222 4.566 4.340 0.007 0.000 0.208 11 R C 0.046 176.386 176.300 0.067 0.000 1.376 11 R CA 0.099 56.229 56.100 0.050 0.000 1.075 11 R CB 0.162 30.482 30.300 0.033 0.000 0.925 11 R HN 0.611 nan 8.270 nan 0.000 0.475 12 E N -0.168 120.077 120.200 0.075 0.000 2.195 12 E HA 0.586 4.941 4.350 0.007 0.000 0.271 12 E C -1.505 175.139 176.600 0.074 0.000 0.923 12 E CA -0.603 55.838 56.400 0.068 0.000 0.790 12 E CB 2.246 31.985 29.700 0.065 0.000 1.155 12 E HN 0.318 nan 8.360 nan 0.000 0.402 13 A N 1.750 124.605 122.820 0.059 0.000 2.437 13 A HA 0.623 4.948 4.320 0.007 0.000 0.293 13 A C -0.747 176.864 177.584 0.044 0.000 1.038 13 A CA -0.635 51.437 52.037 0.058 0.000 0.708 13 A CB 1.246 20.275 19.000 0.049 0.000 1.251 13 A HN 0.570 nan 8.150 nan 0.000 0.409 14 S N 1.478 117.205 115.700 0.045 0.000 2.851 14 S HA 0.531 5.005 4.470 0.007 0.000 0.317 14 S C 0.492 175.113 174.600 0.035 0.000 1.144 14 S CA -0.755 57.466 58.200 0.036 0.000 0.862 14 S CB 1.074 64.294 63.200 0.034 0.000 1.259 14 S HN 0.567 nan 8.310 nan 0.000 0.564 15 K N 0.057 120.474 120.400 0.029 0.000 2.365 15 K HA 0.045 4.369 4.320 0.007 0.000 0.199 15 K C 0.136 176.755 176.600 0.032 0.000 1.045 15 K CA 1.170 57.473 56.287 0.027 0.000 0.962 15 K CB -0.142 32.371 32.500 0.021 0.000 0.759 15 K HN 0.425 nan 8.250 nan 0.000 0.469 16 D N -0.504 119.917 120.400 0.036 0.000 2.469 16 D HA 0.101 4.745 4.640 0.007 0.000 0.240 16 D C -0.111 176.220 176.300 0.050 0.000 1.087 16 D CA 0.304 54.329 54.000 0.040 0.000 0.876 16 D CB 0.494 41.315 40.800 0.035 0.000 1.160 16 D HN 0.059 nan 8.370 nan 0.000 0.497 17 N N 0.346 119.079 118.700 0.055 0.000 2.284 17 N HA 0.380 5.125 4.740 0.007 0.000 0.300 17 N C -1.132 174.431 175.510 0.089 0.000 1.047 17 N CA -0.367 52.724 53.050 0.069 0.000 0.821 17 N CB 3.386 41.908 38.487 0.059 0.000 1.337 17 N HN -0.275 nan 8.380 nan 0.000 0.482 18 V N 1.179 121.171 119.914 0.130 0.000 2.444 18 V HA 0.293 4.417 4.120 0.007 0.000 0.294 18 V C -0.432 175.809 176.094 0.245 0.000 1.022 18 V CA -0.730 61.688 62.300 0.196 0.000 0.850 18 V CB 1.900 33.874 31.823 0.251 0.000 0.992 18 V HN 0.598 nan 8.190 nan 0.000 0.426 19 D N 4.924 125.449 120.400 0.209 0.000 2.408 19 D HA 0.622 5.266 4.640 0.007 0.000 0.243 19 D C -1.100 175.307 176.300 0.177 0.000 1.075 19 D CA -0.166 53.896 54.000 0.104 0.000 0.832 19 D CB 1.791 42.627 40.800 0.059 0.000 1.162 19 D HN 0.388 nan 8.370 nan 0.000 0.515 20 F N 1.829 121.771 119.950 -0.014 0.000 2.645 20 F HA 0.560 5.092 4.527 0.007 0.000 0.310 20 F C -1.158 174.573 175.800 -0.115 0.000 1.102 20 F CA -1.252 56.712 58.000 -0.059 0.000 0.952 20 F CB 0.926 39.897 39.000 -0.049 0.000 1.326 20 F HN -0.035 nan 8.300 nan 0.000 0.456 21 I N 2.876 123.461 120.570 0.024 0.000 2.428 21 I HA 0.427 4.601 4.170 0.007 0.000 0.296 21 I C -0.756 175.372 176.117 0.018 0.000 0.985 21 I CA -0.750 60.435 61.300 -0.192 0.000 1.260 21 I CB 1.576 39.385 38.000 -0.319 0.000 1.389 21 I HN 0.749 nan 8.210 nan 0.000 0.484 22 L N 4.748 125.957 121.223 -0.024 0.000 2.433 22 L HA 0.302 4.646 4.340 0.007 0.000 0.256 22 L C 0.027 176.942 176.870 0.074 0.000 1.063 22 L CA 0.001 54.892 54.840 0.085 0.000 0.922 22 L CB 0.834 42.965 42.059 0.121 0.000 1.238 22 L HN 0.658 nan 8.230 nan 0.000 0.466 23 S N 1.796 117.512 115.700 0.027 0.000 2.614 23 S HA 0.145 4.620 4.470 0.007 0.000 0.265 23 S C 0.663 175.296 174.600 0.054 0.000 1.303 23 S CA -0.321 57.898 58.200 0.031 0.000 1.000 23 S CB 0.877 64.074 63.200 -0.005 0.000 0.935 23 S HN 0.752 nan 8.310 nan 0.000 0.551 24 N N -0.144 118.594 118.700 0.063 0.000 2.727 24 N HA -0.160 4.585 4.740 0.007 0.000 0.251 24 N C -0.852 174.685 175.510 0.045 0.000 1.040 24 N CA 0.809 53.887 53.050 0.047 0.000 0.712 24 N CB -1.606 36.893 38.487 0.020 0.000 0.912 24 N HN 0.527 nan 8.380 nan 0.000 0.545 25 V N -2.641 117.322 119.914 0.081 0.000 3.159 25 V HA 0.614 4.739 4.120 0.007 0.000 0.308 25 V C 0.056 176.179 176.094 0.048 0.000 1.190 25 V CA -1.261 61.049 62.300 0.016 0.000 1.037 25 V CB 2.041 33.810 31.823 -0.091 0.000 1.060 25 V HN 0.031 nan 8.190 nan 0.000 0.437 26 D N 0.874 121.268 120.400 -0.011 0.000 2.304 26 D HA 0.398 5.042 4.640 0.007 0.000 0.250 26 D C 0.869 177.142 176.300 -0.045 0.000 1.107 26 D CA -0.278 53.732 54.000 0.016 0.000 0.885 26 D CB 1.709 42.514 40.800 0.009 0.000 1.192 26 D HN 0.662 nan 8.370 nan 0.000 0.436 27 L N 3.673 124.946 121.223 0.083 0.000 2.010 27 L HA -0.313 4.031 4.340 0.007 0.000 0.219 27 L C 2.048 178.925 176.870 0.010 0.000 1.077 27 L CA 2.463 57.358 54.840 0.091 0.000 0.773 27 L CB -0.576 41.581 42.059 0.164 0.000 0.892 27 L HN 0.564 nan 8.230 nan 0.000 0.436 28 A N -0.841 121.995 122.820 0.027 0.000 1.929 28 A HA -0.396 3.928 4.320 0.007 0.000 0.221 28 A C 2.423 179.996 177.584 -0.018 0.000 1.211 28 A CA 2.979 55.023 52.037 0.012 0.000 0.657 28 A CB -0.856 18.152 19.000 0.013 0.000 0.827 28 A HN 0.690 nan 8.150 nan 0.000 0.462 29 M N -1.261 118.305 119.600 -0.057 0.000 2.193 29 M HA 0.055 4.540 4.480 0.007 0.000 0.265 29 M C 2.281 178.523 176.300 -0.097 0.000 1.071 29 M CA 1.326 56.585 55.300 -0.068 0.000 1.140 29 M CB -0.151 32.403 32.600 -0.076 0.000 1.369 29 M HN 0.431 nan 8.290 nan 0.000 0.423 30 A N 0.516 123.203 122.820 -0.222 0.000 1.933 30 A HA -0.212 4.112 4.320 0.007 0.000 0.218 30 A C 1.795 179.421 177.584 0.069 0.000 1.175 30 A CA 2.189 54.063 52.037 -0.272 0.000 0.628 30 A CB -1.047 17.387 19.000 -0.944 0.000 0.814 30 A HN 0.626 nan 8.150 nan 0.000 0.444 31 N N 0.000 118.749 118.700 0.082 0.000 2.106 31 N HA -0.083 4.661 4.740 0.007 0.000 0.188 31 N C 1.810 177.326 175.510 0.010 0.000 1.029 31 N CA 1.775 54.858 53.050 0.054 0.000 0.848 31 N CB -0.298 38.199 38.487 0.017 0.000 1.007 31 N HN 0.304 nan 8.380 nan 0.000 0.423 32 S N 0.119 115.823 115.700 0.006 0.000 2.447 32 S HA 0.004 4.478 4.470 0.007 0.000 0.233 32 S C 1.606 176.216 174.600 0.016 0.000 1.006 32 S CA 0.181 58.382 58.200 0.003 0.000 0.957 32 S CB -0.160 63.038 63.200 -0.003 0.000 0.773 32 S HN 0.289 nan 8.310 nan 0.000 0.507 33 L N 2.003 123.244 121.223 0.030 0.000 2.072 33 L HA 0.029 4.374 4.340 0.007 0.000 0.205 33 L C 2.420 179.336 176.870 0.077 0.000 1.079 33 L CA 1.479 56.350 54.840 0.051 0.000 0.752 33 L CB -1.029 41.065 42.059 0.059 0.000 0.906 33 L HN 0.305 nan 8.230 nan 0.000 0.436 34 R N 0.148 120.705 120.500 0.094 0.000 2.103 34 R HA -0.218 4.126 4.340 0.007 0.000 0.234 34 R C 2.328 178.646 176.300 0.029 0.000 1.132 34 R CA 2.061 58.205 56.100 0.073 0.000 0.925 34 R CB -0.198 30.109 30.300 0.011 0.000 0.842 34 R HN 0.325 nan 8.270 nan 0.000 0.430 35 R N -0.174 120.327 120.500 0.002 0.000 2.091 35 R HA -0.101 4.244 4.340 0.007 0.000 0.238 35 R C 2.380 178.689 176.300 0.014 0.000 1.136 35 R CA 1.495 57.593 56.100 -0.003 0.000 0.959 35 R CB -0.629 29.663 30.300 -0.013 0.000 0.856 35 R HN 0.187 nan 8.270 nan 0.000 0.437 36 V N 1.086 121.012 119.914 0.020 0.000 2.667 36 V HA -0.169 3.955 4.120 0.007 0.000 0.252 36 V C 2.056 178.172 176.094 0.036 0.000 1.065 36 V CA 1.418 63.733 62.300 0.024 0.000 1.083 36 V CB -0.155 31.680 31.823 0.020 0.000 0.692 36 V HN 0.300 nan 8.190 nan 0.000 0.468 37 M N -1.037 118.591 119.600 0.047 0.000 2.064 37 M HA -0.128 4.357 4.480 0.007 0.000 0.260 37 M C 2.109 178.441 176.300 0.054 0.000 1.073 37 M CA 1.983 57.318 55.300 0.058 0.000 1.124 37 M CB -0.420 32.227 32.600 0.078 0.000 1.326 37 M HN 0.214 nan 8.290 nan 0.000 0.410 38 I N 0.196 120.794 120.570 0.046 0.000 2.091 38 I HA -0.287 3.887 4.170 0.007 0.000 0.240 38 I C 1.493 177.639 176.117 0.047 0.000 1.046 38 I CA 1.905 63.230 61.300 0.041 0.000 1.306 38 I CB -0.954 37.060 38.000 0.023 0.000 1.018 38 I HN 0.340 nan 8.210 nan 0.000 0.404 39 A N -0.837 122.008 122.820 0.043 0.000 2.676 39 A HA 0.409 4.733 4.320 0.007 0.000 0.258 39 A C 0.862 178.474 177.584 0.048 0.000 0.898 39 A CA -0.304 51.764 52.037 0.051 0.000 1.087 39 A CB 0.196 19.219 19.000 0.039 0.000 1.214 39 A HN 0.353 nan 8.150 nan 0.000 0.474 40 E N -0.248 119.979 120.200 0.045 0.000 2.673 40 E HA 0.191 4.545 4.350 0.007 0.000 0.215 40 E C -0.052 176.570 176.600 0.035 0.000 0.935 40 E CA -0.069 56.351 56.400 0.033 0.000 1.341 40 E CB 0.623 30.335 29.700 0.021 0.000 1.277 40 E HN 0.761 nan 8.360 nan 0.000 0.667 41 I N 0.456 121.052 120.570 0.043 0.000 2.371 41 I HA 0.455 4.629 4.170 0.007 0.000 0.290 41 I C -2.492 173.647 176.117 0.036 0.000 1.028 41 I CA -2.348 58.974 61.300 0.036 0.000 1.345 41 I CB 0.307 38.329 38.000 0.036 0.000 1.407 41 I HN -0.279 nan 8.210 nan 0.000 0.501 42 P HA 0.346 nan 4.420 nan 0.000 0.275 42 P C -0.551 176.738 177.300 -0.019 0.000 1.228 42 P CA 0.060 63.138 63.100 -0.036 0.000 0.786 42 P CB 1.162 32.804 31.700 -0.097 0.000 0.927 43 T N 0.900 115.454 114.554 -0.001 0.000 2.618 43 T HA 0.591 4.946 4.350 0.007 0.000 0.286 43 T C -1.270 173.516 174.700 0.145 0.000 1.027 43 T CA -0.503 61.656 62.100 0.097 0.000 1.063 43 T CB 0.564 69.557 68.868 0.207 0.000 1.440 43 T HN 0.200 nan 8.240 nan 0.000 0.505 44 L N 0.838 122.191 121.223 0.217 0.000 2.386 44 L HA 0.904 5.248 4.340 0.007 0.000 0.271 44 L C -1.272 175.751 176.870 0.255 0.000 0.993 44 L CA -0.460 54.517 54.840 0.229 0.000 0.819 44 L CB 0.998 43.105 42.059 0.079 0.000 1.294 44 L HN 1.051 nan 8.230 nan 0.000 0.414 45 A N 4.685 127.681 122.820 0.293 0.000 2.599 45 A HA 0.600 4.924 4.320 0.007 0.000 0.294 45 A C -1.180 176.376 177.584 -0.045 0.000 1.055 45 A CA -0.723 51.315 52.037 0.003 0.000 0.683 45 A CB 0.816 19.651 19.000 -0.275 0.000 1.278 45 A HN 0.563 nan 8.150 nan 0.000 0.412 46 I N 1.485 121.986 120.570 -0.115 0.000 2.752 46 I HA 0.043 4.217 4.170 0.007 0.000 0.289 46 I C 0.489 176.512 176.117 -0.157 0.000 1.197 46 I CA 1.157 62.394 61.300 -0.105 0.000 1.432 46 I CB 0.332 38.262 38.000 -0.116 0.000 1.359 46 I HN 0.900 nan 8.210 nan 0.000 0.571 47 D N 2.827 123.182 120.400 -0.075 0.000 2.490 47 D HA 0.040 4.684 4.640 0.007 0.000 0.246 47 D C -0.004 176.272 176.300 -0.041 0.000 1.196 47 D CA 0.225 54.192 54.000 -0.055 0.000 0.812 47 D CB 0.750 41.629 40.800 0.132 0.000 1.191 47 D HN 0.454 nan 8.370 nan 0.000 0.531 48 S N 0.317 115.982 115.700 -0.057 0.000 2.677 48 S HA 0.590 5.065 4.470 0.007 0.000 0.283 48 S C -1.393 173.172 174.600 -0.057 0.000 1.159 48 S CA -0.535 57.634 58.200 -0.052 0.000 1.001 48 S CB 0.985 64.155 63.200 -0.050 0.000 1.032 48 S HN -0.081 nan 8.310 nan 0.000 0.487 49 V N 4.568 124.459 119.914 -0.038 0.000 2.555 49 V HA 0.572 4.697 4.120 0.007 0.000 0.302 49 V C -0.526 175.563 176.094 -0.007 0.000 1.038 49 V CA -0.793 61.492 62.300 -0.025 0.000 0.887 49 V CB 1.731 33.542 31.823 -0.020 0.000 0.991 49 V HN 0.892 nan 8.190 nan 0.000 0.434 50 E N 2.959 123.159 120.200 -0.001 0.000 2.102 50 E HA 0.468 4.822 4.350 0.007 0.000 0.263 50 E C -1.068 175.539 176.600 0.012 0.000 0.894 50 E CA -0.588 55.819 56.400 0.011 0.000 0.746 50 E CB 2.045 31.756 29.700 0.018 0.000 1.129 50 E HN 0.498 nan 8.360 nan 0.000 0.416 51 V N 3.300 123.222 119.914 0.015 0.000 2.488 51 V HA 0.007 4.131 4.120 0.007 0.000 0.277 51 V C 1.267 177.372 176.094 0.017 0.000 1.046 51 V CA 0.153 62.464 62.300 0.017 0.000 0.986 51 V CB 1.112 32.946 31.823 0.020 0.000 0.989 51 V HN 0.833 nan 8.190 nan 0.000 0.475 52 E N 3.473 123.684 120.200 0.017 0.000 2.162 52 E HA 0.041 4.395 4.350 0.007 0.000 0.193 52 E C 0.409 177.019 176.600 0.018 0.000 0.953 52 E CA 0.980 57.390 56.400 0.016 0.000 0.849 52 E CB 0.728 30.437 29.700 0.015 0.000 0.810 52 E HN 0.830 nan 8.360 nan 0.000 0.470 53 T N -0.428 114.139 114.554 0.021 0.000 3.172 53 T HA 0.382 4.737 4.350 0.007 0.000 0.320 53 T C -1.159 173.558 174.700 0.029 0.000 1.085 53 T CA -1.039 61.077 62.100 0.026 0.000 1.052 53 T CB 1.286 70.173 68.868 0.032 0.000 1.107 53 T HN 0.061 nan 8.240 nan 0.000 0.458 54 N N 1.891 120.605 118.700 0.024 0.000 2.648 54 N HA 0.343 5.087 4.740 0.007 0.000 0.261 54 N C 0.237 175.753 175.510 0.010 0.000 1.138 54 N CA -0.471 52.590 53.050 0.017 0.000 0.804 54 N CB 1.385 39.881 38.487 0.014 0.000 1.237 54 N HN 0.806 nan 8.380 nan 0.000 0.532 55 T N -0.932 113.628 114.554 0.010 0.000 3.243 55 T HA 0.198 4.553 4.350 0.007 0.000 0.264 55 T C 0.566 175.251 174.700 -0.025 0.000 1.000 55 T CA -0.320 61.779 62.100 -0.001 0.000 0.901 55 T CB -0.646 68.230 68.868 0.013 0.000 1.083 55 T HN 0.386 nan 8.240 nan 0.000 0.559 56 T N -0.755 113.778 114.554 -0.035 0.000 2.814 56 T HA 0.469 4.824 4.350 0.007 0.000 0.284 56 T C 1.620 176.276 174.700 -0.072 0.000 0.998 56 T CA -0.548 61.516 62.100 -0.061 0.000 0.935 56 T CB 0.943 69.769 68.868 -0.071 0.000 1.167 56 T HN -0.053 nan 8.240 nan 0.000 0.545 57 V N -0.031 119.825 119.914 -0.097 0.000 2.407 57 V HA 0.069 4.193 4.120 0.007 0.000 0.245 57 V C 1.339 177.342 176.094 -0.151 0.000 1.041 57 V CA 0.944 63.179 62.300 -0.109 0.000 1.040 57 V CB -1.167 30.586 31.823 -0.116 0.000 0.671 57 V HN 0.608 nan 8.190 nan 0.000 0.455 58 L N 1.098 122.191 121.223 -0.217 0.000 2.485 58 L HA 0.399 4.743 4.340 0.007 0.000 0.275 58 L C 0.629 177.410 176.870 -0.149 0.000 1.207 58 L CA -0.032 54.613 54.840 -0.327 0.000 0.855 58 L CB -0.092 41.714 42.059 -0.422 0.000 1.114 58 L HN 0.239 nan 8.230 nan 0.000 0.485 59 A N 2.130 124.902 122.820 -0.081 0.000 2.313 59 A HA 0.147 4.472 4.320 0.007 0.000 0.261 59 A C 0.890 178.526 177.584 0.086 0.000 1.090 59 A CA -0.484 51.574 52.037 0.034 0.000 0.807 59 A CB 0.329 19.385 19.000 0.093 0.000 1.055 59 A HN 0.868 nan 8.150 nan 0.000 0.492 60 D N 0.596 121.037 120.400 0.067 0.000 2.137 60 D HA -0.201 4.443 4.640 0.007 0.000 0.189 60 D C 1.834 178.194 176.300 0.100 0.000 0.998 60 D CA 2.086 56.126 54.000 0.067 0.000 0.839 60 D CB -0.197 40.630 40.800 0.044 0.000 0.962 60 D HN 0.800 nan 8.370 nan 0.000 0.446 61 E N 0.177 120.437 120.200 0.099 0.000 2.204 61 E HA -0.150 4.205 4.350 0.007 0.000 0.194 61 E C 2.297 178.963 176.600 0.111 0.000 0.989 61 E CA 0.296 56.742 56.400 0.078 0.000 0.824 61 E CB -0.795 28.928 29.700 0.038 0.000 0.756 61 E HN 0.366 nan 8.360 nan 0.000 0.477 62 F N 1.704 121.656 119.950 0.005 0.000 2.031 62 F HA -0.176 4.355 4.527 0.007 0.000 0.295 62 F C 2.383 178.212 175.800 0.049 0.000 1.133 62 F CA 1.465 59.469 58.000 0.008 0.000 1.188 62 F CB -0.096 38.897 39.000 -0.012 0.000 0.974 62 F HN -0.148 nan 8.300 nan 0.000 0.473 63 I N 0.356 121.156 120.570 0.384 0.000 2.118 63 I HA -0.403 3.772 4.170 0.007 0.000 0.241 63 I C 2.692 178.893 176.117 0.141 0.000 1.070 63 I CA 1.471 62.905 61.300 0.224 0.000 1.327 63 I CB -0.918 37.148 38.000 0.110 0.000 1.034 63 I HN 0.279 nan 8.210 nan 0.000 0.405 64 A N -0.014 122.865 122.820 0.100 0.000 1.915 64 A HA -0.390 3.934 4.320 0.007 0.000 0.220 64 A C 2.195 179.788 177.584 0.016 0.000 1.198 64 A CA 2.659 54.719 52.037 0.038 0.000 0.647 64 A CB -1.325 17.692 19.000 0.028 0.000 0.825 64 A HN 0.657 nan 8.150 nan 0.000 0.456 65 H N -1.019 118.020 119.070 -0.052 0.000 2.353 65 H HA -0.053 4.507 4.556 0.007 0.000 0.300 65 H C 2.262 177.542 175.328 -0.080 0.000 1.090 65 H CA 1.972 57.958 56.048 -0.104 0.000 1.327 65 H CB -0.094 29.573 29.762 -0.160 0.000 1.383 65 H HN 0.432 nan 8.280 nan 0.000 0.508 66 R N -0.345 120.195 120.500 0.066 0.000 2.120 66 R HA -0.062 4.282 4.340 0.007 0.000 0.234 66 R C 2.322 178.596 176.300 -0.043 0.000 1.123 66 R CA 1.342 57.468 56.100 0.044 0.000 0.975 66 R CB -0.076 30.326 30.300 0.169 0.000 0.866 66 R HN 0.370 nan 8.270 nan 0.000 0.446 67 L N -1.218 119.977 121.223 -0.047 0.000 2.093 67 L HA -0.037 4.307 4.340 0.007 0.000 0.208 67 L C 2.499 179.282 176.870 -0.145 0.000 1.085 67 L CA 1.226 56.023 54.840 -0.071 0.000 0.755 67 L CB -0.818 41.211 42.059 -0.049 0.000 0.904 67 L HN 0.355 nan 8.230 nan 0.000 0.435 68 G N 0.662 109.325 108.800 -0.228 0.000 2.553 68 G HA2 -0.266 3.698 3.960 0.007 0.000 0.218 68 G HA3 -0.266 3.698 3.960 0.007 0.000 0.218 68 G C 1.492 176.202 174.900 -0.316 0.000 1.195 68 G CA 0.602 45.492 45.100 -0.350 0.000 0.779 68 G HN 0.144 nan 8.290 nan 0.000 0.577 69 L N 0.869 121.924 121.223 -0.280 0.000 2.265 69 L HA 0.114 4.459 4.340 0.007 0.000 0.215 69 L C 1.507 178.311 176.870 -0.111 0.000 1.117 69 L CA 0.579 55.306 54.840 -0.189 0.000 0.782 69 L CB -1.007 40.958 42.059 -0.157 0.000 0.914 69 L HN 0.231 nan 8.230 nan 0.000 0.441 70 I N 2.770 123.285 120.570 -0.092 0.000 2.668 70 I HA -0.012 4.163 4.170 0.007 0.000 0.285 70 I C -1.627 174.468 176.117 -0.037 0.000 1.168 70 I CA -1.161 60.114 61.300 -0.042 0.000 1.424 70 I CB 0.217 38.202 38.000 -0.025 0.000 1.377 70 I HN -0.019 nan 8.210 nan 0.000 0.560 71 P HA 0.212 nan 4.420 nan 0.000 0.271 71 P C -1.036 176.274 177.300 0.018 0.000 1.220 71 P CA 0.000 63.103 63.100 0.005 0.000 0.768 71 P CB 0.790 32.501 31.700 0.018 0.000 0.848 72 L N 2.428 123.665 121.223 0.024 0.000 2.341 72 L HA 0.357 4.701 4.340 0.007 0.000 0.278 72 L C 0.658 177.554 176.870 0.043 0.000 1.005 72 L CA -1.270 53.589 54.840 0.032 0.000 0.818 72 L CB 1.640 43.711 42.059 0.020 0.000 1.259 72 L HN 0.280 nan 8.230 nan 0.000 0.418 73 Q N 1.599 121.431 119.800 0.054 0.000 2.275 73 Q HA -0.010 4.335 4.340 0.007 0.000 0.293 73 Q C -0.222 175.798 176.000 0.033 0.000 1.129 73 Q CA 0.680 56.519 55.803 0.060 0.000 0.971 73 Q CB 0.506 29.313 28.738 0.115 0.000 1.098 73 Q HN 0.606 nan 8.270 nan 0.000 0.386 74 S N 4.736 120.457 115.700 0.034 0.000 2.592 74 S HA 0.120 4.594 4.470 0.007 0.000 0.243 74 S C 0.571 175.178 174.600 0.012 0.000 1.160 74 S CA -0.420 57.791 58.200 0.018 0.000 1.145 74 S CB -0.000 63.218 63.200 0.030 0.000 0.909 74 S HN 0.784 nan 8.310 nan 0.000 0.487 75 M N 2.280 121.891 119.600 0.019 0.000 2.065 75 M HA -0.092 4.393 4.480 0.007 0.000 0.259 75 M C 0.136 176.436 176.300 -0.000 0.000 1.071 75 M CA 1.917 57.226 55.300 0.015 0.000 1.109 75 M CB -0.071 32.545 32.600 0.027 0.000 1.313 75 M HN 0.028 nan 8.290 nan 0.000 0.408 76 D N 0.127 120.523 120.400 -0.007 0.000 2.889 76 D HA 0.105 4.749 4.640 0.007 0.000 0.243 76 D C 1.198 177.475 176.300 -0.039 0.000 1.270 76 D CA 0.054 54.043 54.000 -0.019 0.000 0.838 76 D CB -0.263 40.529 40.800 -0.014 0.000 1.040 76 D HN 0.294 nan 8.370 nan 0.000 0.480 77 I N 0.467 121.011 120.570 -0.044 0.000 2.928 77 I HA -0.104 4.071 4.170 0.007 0.000 0.266 77 I C 1.568 177.620 176.117 -0.108 0.000 1.234 77 I CA 0.961 62.217 61.300 -0.074 0.000 1.483 77 I CB 0.016 37.978 38.000 -0.062 0.000 1.097 77 I HN 0.057 nan 8.210 nan 0.000 0.455 78 E N 0.072 120.223 120.200 -0.081 0.000 2.285 78 E HA -0.178 4.176 4.350 0.007 0.000 0.194 78 E C 1.738 178.292 176.600 -0.077 0.000 0.997 78 E CA 0.464 56.813 56.400 -0.084 0.000 0.845 78 E CB 0.119 29.789 29.700 -0.051 0.000 0.782 78 E HN 0.607 nan 8.360 nan 0.000 0.491 79 Q N 0.444 120.206 119.800 -0.062 0.000 2.360 79 Q HA 0.042 4.387 4.340 0.007 0.000 0.202 79 Q C 0.245 176.209 176.000 -0.062 0.000 0.915 79 Q CA -0.015 55.758 55.803 -0.051 0.000 0.943 79 Q CB 0.183 28.903 28.738 -0.031 0.000 1.064 79 Q HN 0.081 nan 8.270 nan 0.000 0.511 80 L N 1.710 122.878 121.223 -0.093 0.000 2.309 80 L HA 0.381 4.726 4.340 0.007 0.000 0.282 80 L C -0.420 176.352 176.870 -0.163 0.000 1.036 80 L CA -0.475 54.302 54.840 -0.105 0.000 0.806 80 L CB 1.738 43.734 42.059 -0.106 0.000 1.220 80 L HN 0.119 nan 8.230 nan 0.000 0.429 81 E N 2.653 122.779 120.200 -0.124 0.000 2.345 81 E HA 0.190 4.545 4.350 0.007 0.000 0.259 81 E C -1.136 175.356 176.600 -0.180 0.000 1.117 81 E CA -0.512 55.808 56.400 -0.133 0.000 0.913 81 E CB 0.625 30.293 29.700 -0.053 0.000 1.057 81 E HN 0.577 nan 8.360 nan 0.000 0.432 82 Y N 1.144 121.388 120.300 -0.092 0.000 2.411 82 Y HA -0.028 4.527 4.550 0.007 0.000 0.333 82 Y C 1.638 177.482 175.900 -0.093 0.000 1.186 82 Y CA 0.103 58.138 58.100 -0.109 0.000 1.381 82 Y CB 1.149 39.530 38.460 -0.131 0.000 1.273 82 Y HN 0.538 nan 8.280 nan 0.000 0.546 83 S N 1.887 117.643 115.700 0.093 0.000 2.399 83 S HA -0.218 4.257 4.470 0.007 0.000 0.231 83 S C 1.884 176.490 174.600 0.010 0.000 1.022 83 S CA 1.500 59.729 58.200 0.048 0.000 0.983 83 S CB -0.278 62.961 63.200 0.065 0.000 0.803 83 S HN 0.716 nan 8.310 nan 0.000 0.480 84 R N 1.258 121.760 120.500 0.004 0.000 2.241 84 R HA 0.005 4.349 4.340 0.007 0.000 0.224 84 R C 0.677 176.914 176.300 -0.105 0.000 1.101 84 R CA 1.497 57.565 56.100 -0.054 0.000 0.995 84 R CB -0.293 29.952 30.300 -0.092 0.000 0.870 84 R HN 0.207 nan 8.270 nan 0.000 0.463 85 D N 0.003 120.336 120.400 -0.111 0.000 2.422 85 D HA 0.040 4.684 4.640 0.007 0.000 0.218 85 D C 0.135 176.181 176.300 -0.424 0.000 1.047 85 D CA 0.016 53.885 54.000 -0.219 0.000 0.885 85 D CB 0.134 40.873 40.800 -0.102 0.000 1.035 85 D HN 0.181 nan 8.370 nan 0.000 0.502 86 C N 0.695 119.836 119.300 -0.266 0.000 2.644 86 C HA 0.171 4.636 4.460 0.007 0.000 0.417 86 C C 1.444 176.283 174.990 -0.251 0.000 1.304 86 C CA -0.353 58.523 59.018 -0.236 0.000 2.035 86 C CB -1.065 26.637 27.740 -0.064 0.000 2.673 86 C HN 0.178 nan 8.230 nan 0.000 0.602 87 F N 3.793 123.751 119.950 0.013 0.000 2.797 87 F HA 0.127 4.657 4.527 0.005 0.000 0.302 87 F C 1.931 177.733 175.800 0.003 0.000 1.130 87 F CA -0.228 57.776 58.000 0.007 0.000 1.387 87 F CB -0.664 38.339 39.000 0.004 0.000 1.107 87 F HN 0.798 nan 8.300 nan 0.000 0.577 88 C N -0.593 118.781 119.300 0.124 0.000 2.820 88 C HA 0.294 4.758 4.460 0.007 0.000 0.287 88 C C 0.525 175.540 174.990 0.041 0.000 1.664 88 C CA -0.890 58.170 59.018 0.070 0.000 2.071 88 C CB 0.218 27.978 27.740 0.033 0.000 2.008 88 C HN 0.448 nan 8.230 nan 0.000 0.619 89 E N 0.414 120.617 120.200 0.007 0.000 2.133 89 E HA 0.271 4.625 4.350 0.007 0.000 0.274 89 E C 0.019 176.601 176.600 -0.030 0.000 0.930 89 E CA 0.046 56.444 56.400 -0.004 0.000 0.770 89 E CB 0.705 30.399 29.700 -0.011 0.000 1.104 89 E HN 0.825 nan 8.360 nan 0.000 0.403 90 D N 2.159 122.566 120.400 0.011 0.000 4.428 90 D HA -0.274 4.371 4.640 0.007 0.000 0.207 90 D C -0.631 175.743 176.300 0.123 0.000 0.964 90 D CA 2.500 56.536 54.000 0.060 0.000 2.109 90 D CB -0.875 39.962 40.800 0.062 0.000 1.140 90 D HN 0.835 nan 8.370 nan 0.000 0.408 91 H N -0.857 118.224 119.070 0.019 0.000 3.079 91 H HA 0.580 5.140 4.556 0.006 0.000 0.356 91 H C 0.128 175.465 175.328 0.016 0.000 1.221 91 H CA -0.364 55.694 56.048 0.017 0.000 1.185 91 H CB 0.932 30.705 29.762 0.019 0.000 1.882 91 H HN 0.644 nan 8.280 nan 0.000 0.543 92 C N 0.632 119.981 119.300 0.083 0.000 3.459 92 C HA 0.473 4.937 4.460 0.007 0.000 0.358 92 C C 0.851 175.890 174.990 0.082 0.000 2.992 92 C CA -0.387 58.653 59.018 0.037 0.000 1.568 92 C CB 1.177 28.923 27.740 0.010 0.000 3.388 92 C HN 0.864 nan 8.230 nan 0.000 0.515 93 D N -0.378 120.050 120.400 0.046 0.000 2.354 93 D HA 0.019 4.663 4.640 0.007 0.000 0.209 93 D C 1.442 177.756 176.300 0.023 0.000 1.015 93 D CA 0.576 54.599 54.000 0.037 0.000 0.867 93 D CB -0.021 40.794 40.800 0.025 0.000 0.933 93 D HN 0.558 nan 8.370 nan 0.000 0.520 94 K N 0.525 120.940 120.400 0.025 0.000 2.314 94 K HA -0.022 4.302 4.320 0.007 0.000 0.198 94 K C 1.729 178.333 176.600 0.006 0.000 1.045 94 K CA 0.615 56.911 56.287 0.016 0.000 0.988 94 K CB 0.336 32.851 32.500 0.025 0.000 0.783 94 K HN 0.225 nan 8.250 nan 0.000 0.484 95 C N -1.194 118.118 119.300 0.020 0.000 3.642 95 C HA 0.417 4.881 4.460 0.007 0.000 0.305 95 C C 0.290 175.292 174.990 0.020 0.000 1.492 95 C CA -0.167 58.857 59.018 0.009 0.000 1.809 95 C CB -0.406 27.344 27.740 0.018 0.000 2.639 95 C HN 0.207 nan 8.230 nan 0.000 0.672 96 S N 0.126 115.852 115.700 0.043 0.000 2.588 96 S HA 0.802 5.276 4.470 0.007 0.000 0.275 96 S C -1.327 173.285 174.600 0.020 0.000 1.130 96 S CA -0.355 57.866 58.200 0.035 0.000 0.855 96 S CB 1.716 64.954 63.200 0.063 0.000 1.116 96 S HN 0.503 nan 8.310 nan 0.000 0.472 97 V N 2.057 121.967 119.914 -0.007 0.000 2.459 97 V HA 0.598 4.723 4.120 0.007 0.000 0.295 97 V C -0.473 175.606 176.094 -0.025 0.000 1.029 97 V CA -0.655 61.636 62.300 -0.015 0.000 0.874 97 V CB 1.494 33.294 31.823 -0.039 0.000 0.985 97 V HN 0.818 nan 8.190 nan 0.000 0.438 98 V N 6.556 126.466 119.914 -0.007 0.000 2.435 98 V HA 0.642 4.766 4.120 0.007 0.000 0.290 98 V C -0.290 175.801 176.094 -0.005 0.000 1.030 98 V CA -0.401 61.890 62.300 -0.015 0.000 0.881 98 V CB 1.481 33.327 31.823 0.039 0.000 0.983 98 V HN 0.788 nan 8.190 nan 0.000 0.445 99 L N 2.350 123.567 121.223 -0.011 0.000 2.424 99 L HA 0.878 5.222 4.340 0.007 0.000 0.258 99 L C -0.450 176.423 176.870 0.006 0.000 0.995 99 L CA -0.531 54.310 54.840 0.002 0.000 0.821 99 L CB 2.339 44.400 42.059 0.003 0.000 1.383 99 L HN 0.381 nan 8.230 nan 0.000 0.410 100 T N 1.981 116.544 114.554 0.015 0.000 2.885 100 T HA 0.766 5.120 4.350 0.007 0.000 0.285 100 T C -1.176 173.536 174.700 0.021 0.000 1.019 100 T CA -0.392 61.718 62.100 0.016 0.000 1.010 100 T CB 1.927 70.806 68.868 0.019 0.000 1.022 100 T HN 0.566 nan 8.240 nan 0.000 0.466 101 L N 2.782 124.017 121.223 0.020 0.000 2.410 101 L HA 0.604 4.948 4.340 0.007 0.000 0.270 101 L C -1.309 175.577 176.870 0.027 0.000 0.983 101 L CA -0.238 54.617 54.840 0.025 0.000 0.822 101 L CB 1.954 44.026 42.059 0.021 0.000 1.285 101 L HN 0.621 nan 8.230 nan 0.000 0.409 102 Q N 3.767 123.587 119.800 0.034 0.000 2.305 102 Q HA 0.895 5.240 4.340 0.007 0.000 0.271 102 Q C -1.475 174.560 176.000 0.058 0.000 1.046 102 Q CA -0.693 55.134 55.803 0.041 0.000 0.798 102 Q CB 2.470 31.226 28.738 0.030 0.000 1.286 102 Q HN 0.800 nan 8.270 nan 0.000 0.435 103 A N 2.126 124.994 122.820 0.080 0.000 2.517 103 A HA 0.824 5.149 4.320 0.007 0.000 0.297 103 A C -2.092 175.601 177.584 0.182 0.000 1.050 103 A CA -0.446 51.651 52.037 0.099 0.000 0.694 103 A CB 1.165 20.191 19.000 0.044 0.000 1.277 103 A HN 0.585 nan 8.150 nan 0.000 0.400 104 F N 1.129 121.074 119.950 -0.009 0.000 2.613 104 F HA 0.689 5.220 4.527 0.007 0.000 0.310 104 F C 0.474 176.268 175.800 -0.011 0.000 1.085 104 F CA -0.213 57.781 58.000 -0.010 0.000 0.945 104 F CB 1.930 40.928 39.000 -0.004 0.000 1.298 104 F HN 0.844 nan 8.300 nan 0.000 0.455 105 G N 2.908 111.229 108.800 -0.799 0.000 2.372 105 G HA2 0.333 4.298 3.960 0.007 0.000 0.286 105 G HA3 0.333 4.298 3.960 0.007 0.000 0.286 105 G C -0.072 174.561 174.900 -0.444 0.000 1.153 105 G CA -0.039 44.746 45.100 -0.526 0.000 0.985 105 G HN 0.762 nan 8.290 nan 0.000 0.429 106 E N 1.532 121.644 120.200 -0.146 0.000 2.152 106 E HA 0.062 4.417 4.350 0.007 0.000 0.195 106 E C 2.028 178.609 176.600 -0.032 0.000 0.934 106 E CA 0.760 57.149 56.400 -0.019 0.000 0.869 106 E CB 0.298 30.032 29.700 0.057 0.000 0.842 106 E HN 0.550 nan 8.360 nan 0.000 0.472 107 S N -0.407 115.269 115.700 -0.039 0.000 2.623 107 S HA 0.267 4.741 4.470 0.007 0.000 0.278 107 S C 0.851 175.426 174.600 -0.042 0.000 1.148 107 S CA -0.586 57.599 58.200 -0.026 0.000 1.028 107 S CB 0.568 63.760 63.200 -0.013 0.000 1.145 107 S HN 0.010 nan 8.310 nan 0.000 0.523 108 E N 0.176 120.359 120.200 -0.029 0.000 2.447 108 E HA 0.197 4.552 4.350 0.007 0.000 0.195 108 E C 0.889 177.469 176.600 -0.032 0.000 1.028 108 E CA 0.229 56.610 56.400 -0.032 0.000 0.876 108 E CB 0.141 29.828 29.700 -0.022 0.000 0.885 108 E HN 0.549 nan 8.360 nan 0.000 0.500 109 S N 0.438 116.122 115.700 -0.027 0.000 2.597 109 S HA 0.074 4.548 4.470 0.007 0.000 0.224 109 S C -0.320 174.266 174.600 -0.024 0.000 0.955 109 S CA 0.024 58.212 58.200 -0.019 0.000 0.933 109 S CB 0.374 63.569 63.200 -0.007 0.000 0.788 109 S HN 0.081 nan 8.310 nan 0.000 0.488 110 T N 2.277 116.807 114.554 -0.040 0.000 0.618 110 T HA -0.138 4.216 4.350 0.007 0.000 0.766 110 T C -0.288 174.384 174.700 -0.048 0.000 0.991 110 T CA 0.026 62.095 62.100 -0.052 0.000 4.037 110 T CB -1.009 67.832 68.868 -0.046 0.000 2.281 110 T HN 0.305 nan 8.240 nan 0.000 0.395 111 T N 5.667 120.180 114.554 -0.067 0.000 2.832 111 T HA 0.362 4.716 4.350 0.007 0.000 0.296 111 T C 0.775 175.425 174.700 -0.083 0.000 0.968 111 T CA -0.527 61.539 62.100 -0.057 0.000 1.107 111 T CB 0.631 69.460 68.868 -0.064 0.000 0.916 111 T HN 0.561 nan 8.240 nan 0.000 0.517 112 N N 1.012 119.660 118.700 -0.087 0.000 2.466 112 N HA 0.576 5.320 4.740 0.007 0.000 0.294 112 N C -1.184 174.146 175.510 -0.300 0.000 1.129 112 N CA -0.753 52.155 53.050 -0.236 0.000 0.931 112 N CB 1.387 39.714 38.487 -0.267 0.000 1.193 112 N HN 0.237 nan 8.380 nan 0.000 0.500 113 V N 2.657 122.298 119.914 -0.455 0.000 2.407 113 V HA 0.366 4.491 4.120 0.007 0.000 0.291 113 V C -1.087 174.754 176.094 -0.422 0.000 1.018 113 V CA -0.581 61.549 62.300 -0.285 0.000 0.842 113 V CB 0.320 32.054 31.823 -0.148 0.000 0.996 113 V HN 0.593 nan 8.190 nan 0.000 0.426 114 Y N 1.634 121.941 120.300 0.012 0.000 2.631 114 Y HA 0.326 4.880 4.550 0.008 0.000 0.328 114 Y C 1.763 177.671 175.900 0.014 0.000 1.118 114 Y CA -0.147 57.960 58.100 0.012 0.000 1.206 114 Y CB 1.729 40.195 38.460 0.011 0.000 1.337 114 Y HN 0.600 nan 8.280 nan 0.000 0.515 115 S N -0.460 115.368 115.700 0.213 0.000 2.453 115 S HA -0.140 4.335 4.470 0.007 0.000 0.231 115 S C 1.691 176.355 174.600 0.107 0.000 1.005 115 S CA 1.157 59.427 58.200 0.118 0.000 0.949 115 S CB -0.243 63.010 63.200 0.089 0.000 0.774 115 S HN 0.724 nan 8.310 nan 0.000 0.510 116 K N 1.045 121.523 120.400 0.130 0.000 2.211 116 K HA -0.130 4.194 4.320 0.007 0.000 0.204 116 K C 0.367 177.020 176.600 0.087 0.000 1.047 116 K CA 1.631 57.969 56.287 0.085 0.000 0.935 116 K CB -0.220 32.310 32.500 0.049 0.000 0.728 116 K HN 0.366 nan 8.250 nan 0.000 0.452 117 D N 0.344 120.811 120.400 0.111 0.000 2.328 117 D HA 0.048 4.692 4.640 0.007 0.000 0.226 117 D C -0.071 176.266 176.300 0.063 0.000 1.066 117 D CA 0.258 54.309 54.000 0.086 0.000 0.861 117 D CB 0.126 40.982 40.800 0.093 0.000 0.912 117 D HN 0.136 nan 8.370 nan 0.000 0.521 118 L N 0.767 122.026 121.223 0.060 0.000 2.331 118 L HA 0.271 4.615 4.340 0.007 0.000 0.278 118 L C -0.157 176.742 176.870 0.049 0.000 1.106 118 L CA -0.419 54.450 54.840 0.047 0.000 0.824 118 L CB 1.642 43.726 42.059 0.041 0.000 1.142 118 L HN -0.198 nan 8.230 nan 0.000 0.443 119 V N 5.594 125.533 119.914 0.042 0.000 2.540 119 V HA 0.416 4.541 4.120 0.007 0.000 0.302 119 V C 0.078 176.195 176.094 0.039 0.000 1.035 119 V CA -0.767 61.560 62.300 0.045 0.000 0.873 119 V CB 1.852 33.699 31.823 0.039 0.000 0.992 119 V HN 0.403 nan 8.190 nan 0.000 0.428 120 I N 6.970 127.568 120.570 0.048 0.000 2.556 120 I HA 0.139 4.313 4.170 0.007 0.000 0.284 120 I C 0.857 176.991 176.117 0.028 0.000 1.114 120 I CA 0.514 61.833 61.300 0.032 0.000 1.418 120 I CB 1.071 39.092 38.000 0.036 0.000 1.394 120 I HN 0.403 nan 8.210 nan 0.000 0.552 121 V N 4.007 123.934 119.914 0.021 0.000 3.548 121 V HA 0.006 4.131 4.120 0.007 0.000 0.279 121 V C 0.982 177.091 176.094 0.025 0.000 1.446 121 V CA 0.273 62.588 62.300 0.024 0.000 1.023 121 V CB 0.633 32.471 31.823 0.025 0.000 0.820 121 V HN 0.881 nan 8.190 nan 0.000 0.438 122 S N 0.738 116.451 115.700 0.022 0.000 2.672 122 S HA 0.381 4.855 4.470 0.007 0.000 0.276 122 S C -0.165 174.445 174.600 0.016 0.000 1.207 122 S CA -0.356 57.859 58.200 0.026 0.000 1.002 122 S CB 1.299 64.518 63.200 0.032 0.000 0.998 122 S HN 0.316 nan 8.310 nan 0.000 0.542 123 N N 0.980 119.690 118.700 0.017 0.000 2.411 123 N HA 0.188 4.932 4.740 0.007 0.000 0.259 123 N C 0.722 176.234 175.510 0.004 0.000 1.103 123 N CA -0.304 52.753 53.050 0.013 0.000 0.954 123 N CB -0.090 38.405 38.487 0.014 0.000 1.085 123 N HN 0.711 nan 8.380 nan 0.000 0.485 124 L N 3.218 124.440 121.223 -0.002 0.000 2.156 124 L HA 0.014 4.359 4.340 0.007 0.000 0.208 124 L C 0.662 177.528 176.870 -0.007 0.000 1.095 124 L CA 0.425 55.255 54.840 -0.016 0.000 0.770 124 L CB -0.378 41.666 42.059 -0.024 0.000 0.914 124 L HN 0.726 nan 8.230 nan 0.000 0.439 125 M N -0.196 119.406 119.600 0.004 0.000 2.298 125 M HA -0.218 4.266 4.480 0.007 0.000 0.196 125 M C 0.973 177.277 176.300 0.007 0.000 0.531 125 M CA 0.481 55.784 55.300 0.006 0.000 0.459 125 M CB -2.592 30.011 32.600 0.004 0.000 1.279 125 M HN 0.457 nan 8.290 nan 0.000 0.915 126 G N 0.279 109.088 108.800 0.014 0.000 2.220 126 G HA2 -0.343 3.621 3.960 0.007 0.000 0.269 126 G HA3 -0.343 3.621 3.960 0.007 0.000 0.269 126 G C 0.176 175.090 174.900 0.023 0.000 0.977 126 G CA 0.944 46.057 45.100 0.021 0.000 0.634 126 G HN 0.842 nan 8.290 nan 0.000 0.539 127 R N -0.096 120.410 120.500 0.010 0.000 2.357 127 R HA 0.510 4.854 4.340 0.007 0.000 0.296 127 R C -0.145 176.158 176.300 0.006 0.000 1.052 127 R CA -0.577 55.526 56.100 0.005 0.000 0.988 127 R CB 0.574 30.867 30.300 -0.011 0.000 1.025 127 R HN 0.058 nan 8.270 nan 0.000 0.469 128 N N 2.761 121.479 118.700 0.030 0.000 2.671 128 N HA 0.114 4.858 4.740 0.007 0.000 0.274 128 N C -1.426 174.086 175.510 0.004 0.000 1.188 128 N CA -0.094 52.998 53.050 0.069 0.000 1.065 128 N CB -0.164 38.373 38.487 0.083 0.000 1.415 128 N HN 0.576 nan 8.380 nan 0.000 0.511 129 I N -0.183 120.315 120.570 -0.120 0.000 3.095 129 I HA 0.528 4.702 4.170 0.007 0.000 0.310 129 I C 1.123 177.047 176.117 -0.323 0.000 1.196 129 I CA -0.062 61.149 61.300 -0.149 0.000 0.985 129 I CB 1.875 39.814 38.000 -0.102 0.000 1.250 129 I HN 0.476 nan 8.210 nan 0.000 0.446 130 G N 2.253 110.945 108.800 -0.180 0.000 2.302 130 G HA2 -0.297 3.667 3.960 0.007 0.000 0.263 130 G HA3 -0.297 3.667 3.960 0.007 0.000 0.263 130 G C 0.321 175.146 174.900 -0.125 0.000 0.995 130 G CA 0.746 45.751 45.100 -0.159 0.000 0.622 130 G HN 0.787 nan 8.290 nan 0.000 0.538 131 H N 2.237 121.314 119.070 0.013 0.000 2.897 131 H HA 0.402 4.963 4.556 0.008 0.000 0.347 131 H C -2.126 173.210 175.328 0.013 0.000 1.068 131 H CA -0.451 55.604 56.048 0.012 0.000 1.426 131 H CB 0.784 30.553 29.762 0.011 0.000 1.410 131 H HN 0.231 nan 8.280 nan 0.000 0.597 132 P HA 0.146 nan 4.420 nan 0.000 0.293 132 P C -0.443 176.900 177.300 0.071 0.000 1.300 132 P CA -0.406 62.743 63.100 0.082 0.000 0.792 132 P CB 0.532 32.271 31.700 0.066 0.000 0.925 133 I N 4.099 124.703 120.570 0.058 0.000 2.471 133 I HA 0.243 4.418 4.170 0.007 0.000 0.286 133 I C 0.588 176.724 176.117 0.032 0.000 1.079 133 I CA 0.135 61.462 61.300 0.045 0.000 1.398 133 I CB 0.000 38.026 38.000 0.042 0.000 1.403 133 I HN 0.130 nan 8.210 nan 0.000 0.530 134 I N 6.247 126.830 120.570 0.021 0.000 2.418 134 I HA 0.244 4.419 4.170 0.007 0.000 0.287 134 I C 0.135 176.254 176.117 0.003 0.000 1.008 134 I CA -0.294 61.011 61.300 0.009 0.000 1.104 134 I CB 1.813 39.811 38.000 -0.004 0.000 1.264 134 I HN 0.673 nan 8.210 nan 0.000 0.438 135 Q N 2.003 121.806 119.800 0.004 0.000 2.189 135 Q HA 0.133 4.477 4.340 0.007 0.000 0.223 135 Q C -0.130 175.866 176.000 -0.006 0.000 0.828 135 Q CA -0.296 55.509 55.803 0.002 0.000 0.967 135 Q CB 0.861 29.605 28.738 0.010 0.000 1.139 135 Q HN 0.538 nan 8.270 nan 0.000 0.497 136 D N 1.368 121.759 120.400 -0.015 0.000 2.443 136 D HA -0.060 4.584 4.640 0.007 0.000 0.239 136 D C 0.737 177.016 176.300 -0.036 0.000 1.136 136 D CA 0.431 54.413 54.000 -0.029 0.000 0.879 136 D CB 1.078 41.846 40.800 -0.054 0.000 1.195 136 D HN -0.072 nan 8.370 nan 0.000 0.443 137 K N 2.783 123.164 120.400 -0.032 0.000 2.062 137 K HA -0.141 4.184 4.320 0.007 0.000 0.205 137 K C 1.245 177.817 176.600 -0.045 0.000 1.051 137 K CA 0.979 57.247 56.287 -0.031 0.000 0.941 137 K CB 0.051 32.538 32.500 -0.021 0.000 0.719 137 K HN 0.392 nan 8.250 nan 0.000 0.440 138 E N -0.690 119.473 120.200 -0.062 0.000 2.455 138 E HA -0.100 4.254 4.350 0.007 0.000 0.202 138 E C 1.005 177.537 176.600 -0.114 0.000 1.045 138 E CA 0.907 57.253 56.400 -0.089 0.000 0.872 138 E CB -0.217 29.411 29.700 -0.119 0.000 0.792 138 E HN 0.632 nan 8.360 nan 0.000 0.542 139 G N 0.672 109.413 108.800 -0.099 0.000 2.199 139 G HA2 -0.316 3.649 3.960 0.007 0.000 0.254 139 G HA3 -0.316 3.649 3.960 0.007 0.000 0.254 139 G C -0.074 174.754 174.900 -0.119 0.000 0.982 139 G CA 0.272 45.318 45.100 -0.090 0.000 0.632 139 G HN 0.426 nan 8.290 nan 0.000 0.529 140 N N 0.394 118.968 118.700 -0.210 0.000 2.354 140 N HA 0.586 5.331 4.740 0.007 0.000 0.287 140 N C 0.004 175.369 175.510 -0.241 0.000 1.016 140 N CA -0.119 52.769 53.050 -0.269 0.000 0.871 140 N CB 2.381 40.527 38.487 -0.570 0.000 1.299 140 N HN 0.459 nan 8.380 nan 0.000 0.482 141 G N 0.386 109.154 108.800 -0.053 0.000 2.454 141 G HA2 0.547 4.511 3.960 0.007 0.000 0.329 141 G HA3 0.547 4.511 3.960 0.007 0.000 0.329 141 G C -0.149 174.847 174.900 0.160 0.000 1.177 141 G CA -0.826 44.294 45.100 0.034 0.000 0.951 141 G HN 0.557 nan 8.290 nan 0.000 0.485 142 V N 1.190 121.199 119.914 0.159 0.000 3.548 142 V HA -0.177 3.948 4.120 0.007 0.000 0.496 142 V C 0.044 176.252 176.094 0.191 0.000 0.682 142 V CA -0.659 61.730 62.300 0.147 0.000 2.033 142 V CB -1.025 30.853 31.823 0.091 0.000 2.463 142 V HN 0.804 nan 8.190 nan 0.000 0.506 143 L N 6.275 127.573 121.223 0.124 0.000 2.418 143 L HA 0.258 4.603 4.340 0.007 0.000 0.274 143 L C 1.098 177.941 176.870 -0.045 0.000 1.135 143 L CA 0.333 55.163 54.840 -0.018 0.000 0.870 143 L CB 0.973 43.027 42.059 -0.009 0.000 1.154 143 L HN 0.625 nan 8.230 nan 0.000 0.462 144 I N 3.977 124.480 120.570 -0.110 0.000 2.385 144 I HA 0.014 4.188 4.170 0.007 0.000 0.244 144 I C 0.946 177.023 176.117 -0.067 0.000 1.089 144 I CA 0.738 62.007 61.300 -0.053 0.000 1.410 144 I CB -0.342 37.636 38.000 -0.036 0.000 1.117 144 I HN 0.601 nan 8.210 nan 0.000 0.429 145 C N -0.086 119.140 119.300 -0.124 0.000 3.321 145 C HA 0.502 4.966 4.460 0.007 0.000 0.329 145 C C -1.329 173.572 174.990 -0.149 0.000 1.394 145 C CA -0.798 58.148 59.018 -0.120 0.000 1.291 145 C CB 1.902 29.586 27.740 -0.093 0.000 1.606 145 C HN 0.309 nan 8.230 nan 0.000 0.463 146 K N 2.454 122.775 120.400 -0.132 0.000 2.426 146 K HA 0.724 5.049 4.320 0.007 0.000 0.254 146 K C -1.225 175.308 176.600 -0.110 0.000 0.936 146 K CA -0.271 55.940 56.287 -0.126 0.000 0.801 146 K CB 1.519 33.953 32.500 -0.112 0.000 1.139 146 K HN 0.553 nan 8.250 nan 0.000 0.424 147 L N 1.802 122.960 121.223 -0.109 0.000 2.387 147 L HA 0.544 4.889 4.340 0.007 0.000 0.266 147 L C 1.042 177.842 176.870 -0.116 0.000 1.059 147 L CA -0.925 53.847 54.840 -0.114 0.000 0.801 147 L CB 1.079 43.062 42.059 -0.127 0.000 1.223 147 L HN 0.608 nan 8.230 nan 0.000 0.456 148 R N 0.492 120.916 120.500 -0.128 0.000 1.996 148 R HA 0.211 4.556 4.340 0.007 0.000 0.120 148 R C 1.481 177.695 176.300 -0.144 0.000 1.829 148 R CA -0.325 55.706 56.100 -0.115 0.000 1.637 148 R CB 0.150 30.393 30.300 -0.094 0.000 1.313 148 R HN 0.645 nan 8.270 nan 0.000 0.487 149 K N -0.903 119.414 120.400 -0.138 0.000 1.995 149 K HA 0.049 4.374 4.320 0.007 0.000 0.207 149 K C 0.761 177.212 176.600 -0.249 0.000 1.041 149 K CA 1.566 57.766 56.287 -0.146 0.000 0.942 149 K CB -0.169 32.274 32.500 -0.095 0.000 0.731 149 K HN 0.491 nan 8.250 nan 0.000 0.439 150 G N 1.711 110.361 108.800 -0.250 0.000 4.959 150 G HA2 0.188 4.153 3.960 0.007 0.000 0.297 150 G HA3 0.188 4.153 3.960 0.007 0.000 0.297 150 G C -1.120 173.595 174.900 -0.308 0.000 1.351 150 G CA -0.431 44.452 45.100 -0.362 0.000 1.016 150 G HN 0.219 nan 8.290 nan 0.000 0.592 151 Q N 0.529 120.123 119.800 -0.345 0.000 2.257 151 Q HA 0.403 4.747 4.340 0.007 0.000 0.255 151 Q C -0.927 175.011 176.000 -0.104 0.000 0.920 151 Q CA -0.294 55.407 55.803 -0.169 0.000 0.927 151 Q CB 2.468 31.128 28.738 -0.130 0.000 1.229 151 Q HN 0.416 nan 8.270 nan 0.000 0.433 152 E N 2.548 122.787 120.200 0.065 0.000 2.210 152 E HA 0.445 4.800 4.350 0.007 0.000 0.266 152 E C -1.799 174.859 176.600 0.096 0.000 0.883 152 E CA -0.818 55.700 56.400 0.197 0.000 0.761 152 E CB 1.366 31.261 29.700 0.324 0.000 1.156 152 E HN 0.308 nan 8.360 nan 0.000 0.412 153 L N 4.120 125.395 121.223 0.086 0.000 2.385 153 L HA 0.530 4.875 4.340 0.007 0.000 0.273 153 L C -1.531 175.368 176.870 0.048 0.000 0.990 153 L CA -0.400 54.468 54.840 0.047 0.000 0.821 153 L CB 1.525 43.597 42.059 0.022 0.000 1.279 153 L HN 0.462 nan 8.230 nan 0.000 0.412 154 K N 5.279 125.700 120.400 0.035 0.000 2.668 154 K HA 0.671 4.995 4.320 0.007 0.000 0.246 154 K C -2.025 174.588 176.600 0.021 0.000 0.976 154 K CA -0.294 56.010 56.287 0.028 0.000 0.902 154 K CB 0.785 33.299 32.500 0.024 0.000 1.172 154 K HN 0.669 nan 8.250 nan 0.000 0.452 155 L N 2.104 123.338 121.223 0.018 0.000 2.323 155 L HA 0.635 4.979 4.340 0.007 0.000 0.265 155 L C -0.581 176.296 176.870 0.011 0.000 1.012 155 L CA -1.061 53.788 54.840 0.014 0.000 0.820 155 L CB 2.623 44.689 42.059 0.011 0.000 1.334 155 L HN 0.525 nan 8.230 nan 0.000 0.427 156 T N 0.132 114.689 114.554 0.006 0.000 3.009 156 T HA 0.308 4.662 4.350 0.007 0.000 0.346 156 T C -0.590 174.100 174.700 -0.016 0.000 1.092 156 T CA -0.435 61.667 62.100 0.002 0.000 1.080 156 T CB 0.319 69.195 68.868 0.012 0.000 1.037 156 T HN 0.480 nan 8.240 nan 0.000 0.487 157 C N 3.003 122.289 119.300 -0.024 0.000 2.307 157 C HA 0.644 5.109 4.460 0.007 0.000 0.340 157 C C 0.705 175.653 174.990 -0.069 0.000 1.275 157 C CA -1.107 57.884 59.018 -0.045 0.000 1.811 157 C CB -0.461 27.256 27.740 -0.037 0.000 2.372 157 C HN 0.667 nan 8.230 nan 0.000 0.531 158 V N 3.316 123.162 119.914 -0.113 0.000 2.294 158 V HA 0.555 4.679 4.120 0.007 0.000 0.272 158 V C 0.781 176.812 176.094 -0.106 0.000 1.027 158 V CA -0.181 62.012 62.300 -0.178 0.000 0.823 158 V CB 0.349 31.921 31.823 -0.419 0.000 1.030 158 V HN 1.088 nan 8.190 nan 0.000 0.457 159 A N 5.606 128.392 122.820 -0.056 0.000 2.366 159 A HA 0.694 5.018 4.320 0.007 0.000 0.249 159 A C 0.224 177.831 177.584 0.038 0.000 1.084 159 A CA -0.063 51.977 52.037 0.005 0.000 0.794 159 A CB 0.549 19.557 19.000 0.014 0.000 1.034 159 A HN 0.836 nan 8.150 nan 0.000 0.491 160 K N -0.154 120.330 120.400 0.140 0.000 2.469 160 K HA 0.391 4.715 4.320 0.007 0.000 0.268 160 K C -0.967 175.717 176.600 0.140 0.000 1.027 160 K CA -0.929 55.433 56.287 0.124 0.000 0.893 160 K CB 2.049 34.632 32.500 0.139 0.000 1.460 160 K HN 0.657 nan 8.250 nan 0.000 0.449 161 K N 0.580 120.962 120.400 -0.030 0.000 2.249 161 K HA 0.440 4.764 4.320 0.007 0.000 0.280 161 K C -0.688 175.656 176.600 -0.428 0.000 1.033 161 K CA -0.225 55.928 56.287 -0.224 0.000 0.946 161 K CB 0.980 33.207 32.500 -0.455 0.000 1.005 161 K HN 0.760 nan 8.250 nan 0.000 0.469 162 G N 3.330 111.570 108.800 -0.932 0.000 2.742 162 G HA2 0.441 4.406 3.960 0.007 0.000 0.296 162 G HA3 0.441 4.406 3.960 0.007 0.000 0.296 162 G C -1.404 172.955 174.900 -0.902 0.000 1.436 162 G CA -0.828 43.264 45.100 -1.680 0.000 0.928 162 G HN 0.499 nan 8.290 nan 0.000 0.520 163 I N 1.450 121.765 120.570 -0.426 0.000 2.532 163 I HA 0.427 4.601 4.170 0.007 0.000 0.292 163 I C 1.706 177.889 176.117 0.111 0.000 1.014 163 I CA -0.290 60.964 61.300 -0.077 0.000 1.340 163 I CB 1.858 39.831 38.000 -0.045 0.000 1.422 163 I HN 0.632 nan 8.210 nan 0.000 0.528 164 A N 4.897 127.834 122.820 0.195 0.000 2.019 164 A HA -0.153 4.172 4.320 0.007 0.000 0.219 164 A C 2.099 179.799 177.584 0.194 0.000 1.164 164 A CA 1.350 53.545 52.037 0.263 0.000 0.644 164 A CB -0.561 18.541 19.000 0.171 0.000 0.805 164 A HN 0.813 nan 8.150 nan 0.000 0.449 165 K N -0.699 119.772 120.400 0.117 0.000 2.281 165 K HA -0.159 4.165 4.320 0.007 0.000 0.203 165 K C 1.919 178.583 176.600 0.106 0.000 1.046 165 K CA 1.436 57.768 56.287 0.075 0.000 0.938 165 K CB -0.032 32.487 32.500 0.032 0.000 0.737 165 K HN 0.662 nan 8.250 nan 0.000 0.458 166 E N -1.005 119.307 120.200 0.186 0.000 2.190 166 E HA -0.055 4.300 4.350 0.007 0.000 0.191 166 E C -0.074 176.779 176.600 0.421 0.000 0.978 166 E CA 0.442 56.996 56.400 0.256 0.000 0.839 166 E CB 0.496 30.322 29.700 0.210 0.000 0.787 166 E HN 0.196 nan 8.360 nan 0.000 0.473 167 H N -2.200 117.111 119.070 0.401 0.000 3.094 167 H HA 0.254 4.815 4.556 0.007 0.000 0.346 167 H C -0.642 174.753 175.328 0.112 0.000 1.238 167 H CA 0.349 56.500 56.048 0.172 0.000 1.209 167 H CB 1.859 31.611 29.762 -0.016 0.000 1.911 167 H HN -0.010 nan 8.280 nan 0.000 0.540 168 A N 3.678 126.382 122.820 -0.194 0.000 2.248 168 A HA -0.109 4.216 4.320 0.007 0.000 0.210 168 A C 1.923 179.550 177.584 0.071 0.000 1.174 168 A CA 1.172 53.182 52.037 -0.044 0.000 0.750 168 A CB -0.483 18.428 19.000 -0.148 0.000 0.780 168 A HN 0.682 nan 8.150 nan 0.000 0.478 169 K N -1.959 118.553 120.400 0.187 0.000 2.228 169 K HA -0.076 4.248 4.320 0.007 0.000 0.202 169 K C 1.066 177.603 176.600 -0.106 0.000 1.051 169 K CA 0.707 56.949 56.287 -0.075 0.000 0.960 169 K CB -0.097 32.174 32.500 -0.381 0.000 0.743 169 K HN 0.541 nan 8.250 nan 0.000 0.458 170 W N 2.662 124.012 121.300 0.084 0.000 3.316 170 W HA 0.320 4.983 4.660 0.005 0.000 0.327 170 W C 0.216 176.761 176.519 0.044 0.000 1.232 170 W CA -0.390 56.986 57.345 0.052 0.000 1.805 170 W CB -0.153 29.344 29.460 0.061 0.000 1.090 170 W HN 0.103 nan 8.180 nan 0.000 0.654 171 G N 2.308 111.234 108.800 0.209 0.000 2.361 171 G HA2 0.222 4.186 3.960 0.007 0.000 0.260 171 G HA3 0.222 4.186 3.960 0.007 0.000 0.260 171 G C -1.915 173.049 174.900 0.106 0.000 1.261 171 G CA -0.460 44.721 45.100 0.135 0.000 0.897 171 G HN -0.107 nan 8.290 nan 0.000 0.499 172 P HA 0.293 nan 4.420 nan 0.000 0.269 172 P C 0.709 178.048 177.300 0.064 0.000 1.478 172 P CA 0.133 63.279 63.100 0.078 0.000 1.045 172 P CB 1.358 33.104 31.700 0.077 0.000 1.512 173 A N -0.629 122.228 122.820 0.061 0.000 2.138 173 A HA 0.674 4.998 4.320 0.007 0.000 0.203 173 A C 1.298 178.913 177.584 0.051 0.000 1.286 173 A CA 0.946 53.019 52.037 0.059 0.000 0.929 173 A CB -0.442 18.593 19.000 0.060 0.000 0.975 173 A HN 0.212 nan 8.150 nan 0.000 0.480 174 A N -0.461 122.385 122.820 0.044 0.000 5.483 174 A HA 0.101 4.425 4.320 0.007 0.000 0.309 174 A C 0.940 178.546 177.584 0.037 0.000 1.898 174 A CA 1.548 53.607 52.037 0.037 0.000 0.716 174 A CB -1.814 17.209 19.000 0.037 0.000 1.309 174 A HN 2.287 nan 8.150 nan 0.000 0.380 175 A N -0.764 122.078 122.820 0.038 0.000 2.337 175 A HA 0.744 5.069 4.320 0.007 0.000 0.329 175 A C -0.304 177.309 177.584 0.048 0.000 1.146 175 A CA 0.042 52.101 52.037 0.037 0.000 0.800 175 A CB 0.866 19.885 19.000 0.031 0.000 1.220 175 A HN 1.191 nan 8.150 nan 0.000 0.472 176 I N 2.418 123.021 120.570 0.055 0.000 2.493 176 I HA 0.184 4.358 4.170 0.007 0.000 0.279 176 I C -0.335 175.841 176.117 0.099 0.000 1.045 176 I CA -0.153 61.192 61.300 0.075 0.000 1.106 176 I CB 1.555 39.605 38.000 0.083 0.000 1.216 176 I HN 0.800 nan 8.210 nan 0.000 0.459 177 E N 5.804 126.056 120.200 0.087 0.000 2.373 177 E HA 0.424 4.779 4.350 0.007 0.000 0.263 177 E C -1.166 175.548 176.600 0.190 0.000 1.073 177 E CA -0.121 56.343 56.400 0.107 0.000 0.894 177 E CB 1.732 31.465 29.700 0.055 0.000 1.008 177 E HN 0.372 nan 8.360 nan 0.000 0.420 178 F N 1.323 121.288 119.950 0.024 0.000 2.670 178 F HA 0.200 4.732 4.527 0.008 0.000 0.332 178 F C -1.441 174.410 175.800 0.085 0.000 1.179 178 F CA -0.311 57.731 58.000 0.071 0.000 1.076 178 F CB 1.442 40.492 39.000 0.082 0.000 1.322 178 F HN 0.511 nan 8.300 nan 0.000 0.515 179 E N 5.492 125.700 120.200 0.012 0.000 2.354 179 E HA 0.415 4.770 4.350 0.007 0.000 0.283 179 E C -2.176 174.451 176.600 0.046 0.000 0.938 179 E CA -0.719 55.699 56.400 0.030 0.000 0.777 179 E CB 2.091 31.779 29.700 -0.020 0.000 1.222 179 E HN 0.555 nan 8.360 nan 0.000 0.423 180 Y N 1.603 121.887 120.300 -0.026 0.000 2.442 180 Y HA 0.592 5.146 4.550 0.007 0.000 0.344 180 Y C -0.678 175.155 175.900 -0.113 0.000 0.976 180 Y CA -1.266 56.743 58.100 -0.152 0.000 1.040 180 Y CB 1.481 39.663 38.460 -0.464 0.000 1.228 180 Y HN 0.602 nan 8.280 nan 0.000 0.451 181 D N 3.625 124.103 120.400 0.129 0.000 3.026 181 D HA -0.132 4.512 4.640 0.007 0.000 0.248 181 D C -1.899 174.393 176.300 -0.014 0.000 1.100 181 D CA 0.649 54.706 54.000 0.095 0.000 0.855 181 D CB 0.005 40.888 40.800 0.138 0.000 1.011 181 D HN 0.512 nan 8.370 nan 0.000 0.423 182 P HA -0.159 nan 4.420 nan 0.000 0.215 182 P C 0.644 177.763 177.300 -0.301 0.000 1.157 182 P CA 1.290 64.200 63.100 -0.316 0.000 0.874 182 P CB -0.158 31.210 31.700 -0.553 0.000 0.790 183 W N 0.700 121.969 121.300 -0.052 0.000 2.238 183 W HA 0.230 4.894 4.660 0.008 0.000 0.321 183 W C 0.843 177.346 176.519 -0.027 0.000 1.293 183 W CA -0.673 56.639 57.345 -0.054 0.000 1.204 183 W CB -0.757 28.676 29.460 -0.044 0.000 1.167 183 W HN -0.128 nan 8.180 nan 0.000 0.553 184 N N 3.280 122.086 118.700 0.177 0.000 2.406 184 N HA 0.002 4.746 4.740 0.007 0.000 0.269 184 N C 0.468 176.089 175.510 0.184 0.000 1.210 184 N CA 0.421 53.567 53.050 0.160 0.000 0.966 184 N CB 0.371 38.931 38.487 0.122 0.000 1.293 184 N HN 0.468 nan 8.380 nan 0.000 0.491 185 K N 2.070 122.592 120.400 0.203 0.000 2.435 185 K HA 0.162 4.487 4.320 0.007 0.000 0.199 185 K C 0.579 177.343 176.600 0.274 0.000 1.153 185 K CA 0.005 56.413 56.287 0.201 0.000 0.974 185 K CB 0.520 33.105 32.500 0.143 0.000 0.997 185 K HN 0.253 nan 8.250 nan 0.000 0.547 186 L N 1.264 122.647 121.223 0.266 0.000 2.529 186 L HA 0.137 4.481 4.340 0.007 0.000 0.223 186 L C -0.140 177.066 176.870 0.560 0.000 1.113 186 L CA 0.898 55.962 54.840 0.374 0.000 0.861 186 L CB -0.289 41.847 42.059 0.128 0.000 1.012 186 L HN 0.024 nan 8.230 nan 0.000 0.461 187 K N 0.192 120.822 120.400 0.384 0.000 3.974 187 K HA -0.253 4.071 4.320 0.007 0.000 0.280 187 K C 0.529 177.318 176.600 0.315 0.000 0.949 187 K CA 0.378 56.819 56.287 0.256 0.000 0.817 187 K CB -1.624 30.900 32.500 0.040 0.000 1.535 187 K HN 0.500 nan 8.250 nan 0.000 0.444 188 H N -0.851 118.310 119.070 0.151 0.000 2.592 188 H HA 0.029 4.590 4.556 0.007 0.000 0.265 188 H C 0.250 175.618 175.328 0.067 0.000 0.955 188 H CA 0.625 56.756 56.048 0.139 0.000 1.175 188 H CB 0.881 30.773 29.762 0.217 0.000 1.433 188 H HN 0.311 nan 8.280 nan 0.000 0.537 189 T N 0.026 114.671 114.554 0.153 0.000 2.893 189 T HA 0.127 4.481 4.350 0.007 0.000 0.293 189 T C -0.659 174.066 174.700 0.041 0.000 1.027 189 T CA -0.877 61.228 62.100 0.009 0.000 0.988 189 T CB 2.884 71.639 68.868 -0.188 0.000 1.043 189 T HN 0.029 nan 8.240 nan 0.000 0.461 190 D N 1.628 122.031 120.400 0.005 0.000 2.412 190 D HA 0.233 4.877 4.640 0.007 0.000 0.224 190 D C -0.779 175.567 176.300 0.076 0.000 1.093 190 D CA -0.318 53.730 54.000 0.080 0.000 0.850 190 D CB 0.525 41.371 40.800 0.076 0.000 1.046 190 D HN 0.420 nan 8.370 nan 0.000 0.507 191 Y N 1.838 122.129 120.300 -0.014 0.000 2.544 191 Y HA 0.021 4.576 4.550 0.008 0.000 0.330 191 Y C 0.447 176.537 175.900 0.317 0.000 1.136 191 Y CA -0.221 57.842 58.100 -0.063 0.000 1.417 191 Y CB 0.478 38.788 38.460 -0.249 0.000 1.229 191 Y HN 0.385 nan 8.280 nan 0.000 0.532 192 W N 7.920 129.448 121.300 0.379 0.000 2.311 192 W HA 0.397 5.062 4.660 0.008 0.000 0.310 192 W C -1.110 175.796 176.519 0.645 0.000 1.274 192 W CA -0.589 57.019 57.345 0.438 0.000 1.215 192 W CB 0.230 29.891 29.460 0.336 0.000 1.227 192 W HN 0.517 nan 8.180 nan 0.000 0.523 193 Y N 2.287 122.497 120.300 -0.150 0.000 2.705 193 Y HA 0.570 5.125 4.550 0.007 0.000 0.332 193 Y C 0.227 175.817 175.900 -0.518 0.000 1.157 193 Y CA -1.126 56.905 58.100 -0.114 0.000 1.091 193 Y CB 1.323 39.831 38.460 0.080 0.000 1.301 193 Y HN 0.471 nan 8.280 nan 0.000 0.488 194 E N -0.543 119.608 120.200 -0.081 0.000 2.629 194 E HA 0.057 4.411 4.350 0.007 0.000 0.197 194 E C 0.778 177.404 176.600 0.043 0.000 0.955 194 E CA 0.470 56.770 56.400 -0.168 0.000 1.191 194 E CB 0.415 30.074 29.700 -0.068 0.000 1.175 194 E HN 0.748 nan 8.360 nan 0.000 0.501 195 Q N 0.182 120.075 119.800 0.156 0.000 2.622 195 Q HA 0.142 4.487 4.340 0.007 0.000 0.208 195 Q C -0.313 175.799 176.000 0.187 0.000 0.911 195 Q CA 0.602 56.502 55.803 0.161 0.000 0.893 195 Q CB 0.730 29.515 28.738 0.078 0.000 1.124 195 Q HN -0.075 nan 8.270 nan 0.000 0.634 196 D N -0.921 119.555 120.400 0.126 0.000 2.391 196 D HA 0.222 4.867 4.640 0.007 0.000 0.245 196 D C 0.295 176.633 176.300 0.063 0.000 1.069 196 D CA -0.113 53.900 54.000 0.021 0.000 0.831 196 D CB 1.803 42.617 40.800 0.023 0.000 1.204 196 D HN 0.063 nan 8.370 nan 0.000 0.503 197 S N 3.035 118.681 115.700 -0.091 0.000 2.380 197 S HA -0.195 4.279 4.470 0.007 0.000 0.217 197 S C 1.924 176.632 174.600 0.181 0.000 1.036 197 S CA 1.828 60.070 58.200 0.070 0.000 1.050 197 S CB -0.289 62.810 63.200 -0.168 0.000 1.016 197 S HN 0.548 nan 8.310 nan 0.000 0.419 198 A N 0.778 123.619 122.820 0.036 0.000 2.121 198 A HA 0.019 4.344 4.320 0.007 0.000 0.218 198 A C 2.145 179.790 177.584 0.101 0.000 1.154 198 A CA 1.472 53.543 52.037 0.057 0.000 0.679 198 A CB -0.528 18.480 19.000 0.012 0.000 0.795 198 A HN 0.640 nan 8.150 nan 0.000 0.458 199 K N -0.516 119.938 120.400 0.090 0.000 2.243 199 K HA -0.023 4.301 4.320 0.007 0.000 0.201 199 K C 1.571 178.222 176.600 0.085 0.000 1.051 199 K CA 1.046 57.377 56.287 0.073 0.000 0.970 199 K CB 0.010 32.540 32.500 0.050 0.000 0.755 199 K HN 0.620 nan 8.250 nan 0.000 0.465 200 E N -0.893 119.385 120.200 0.129 0.000 2.166 200 E HA -0.042 4.312 4.350 0.007 0.000 0.192 200 E C -0.364 176.229 176.600 -0.012 0.000 0.967 200 E CA 0.242 56.681 56.400 0.065 0.000 0.840 200 E CB 0.177 29.936 29.700 0.099 0.000 0.795 200 E HN 0.135 nan 8.360 nan 0.000 0.470 201 W N 2.168 123.544 121.300 0.127 0.000 2.316 201 W HA 0.247 4.911 4.660 0.007 0.000 0.321 201 W C -2.067 174.489 176.519 0.063 0.000 1.203 201 W CA -1.862 55.568 57.345 0.140 0.000 1.214 201 W CB 0.397 30.010 29.460 0.255 0.000 1.169 201 W HN -0.056 nan 8.180 nan 0.000 0.561 202 P HA 0.161 nan 4.420 nan 0.000 0.292 202 P C -1.295 176.054 177.300 0.082 0.000 1.283 202 P CA -0.879 62.295 63.100 0.123 0.000 0.835 202 P CB 1.104 32.845 31.700 0.068 0.000 1.017 203 Q N 1.420 121.217 119.800 -0.005 0.000 2.296 203 Q HA 0.308 4.653 4.340 0.007 0.000 0.262 203 Q C 0.108 176.025 176.000 -0.139 0.000 0.981 203 Q CA -0.249 55.481 55.803 -0.121 0.000 0.905 203 Q CB 0.417 29.080 28.738 -0.124 0.000 1.186 203 Q HN 0.588 nan 8.270 nan 0.000 0.399 204 S N 2.908 118.481 115.700 -0.212 0.000 2.617 204 S HA 0.137 4.612 4.470 0.007 0.000 0.269 204 S C 0.909 175.393 174.600 -0.192 0.000 1.292 204 S CA -0.531 57.564 58.200 -0.175 0.000 1.010 204 S CB 1.483 64.566 63.200 -0.196 0.000 0.944 204 S HN 0.881 nan 8.310 nan 0.000 0.536 205 K N 1.580 121.905 120.400 -0.126 0.000 2.107 205 K HA -0.185 4.139 4.320 0.007 0.000 0.211 205 K C 0.579 177.102 176.600 -0.129 0.000 1.049 205 K CA 1.855 58.086 56.287 -0.094 0.000 0.927 205 K CB -0.379 32.103 32.500 -0.030 0.000 0.714 205 K HN 0.670 nan 8.250 nan 0.000 0.452 206 N N 0.304 118.870 118.700 -0.223 0.000 2.441 206 N HA -0.002 4.743 4.740 0.007 0.000 0.225 206 N C 0.115 175.389 175.510 -0.393 0.000 1.208 206 N CA 0.207 53.049 53.050 -0.346 0.000 0.847 206 N CB -0.068 37.928 38.487 -0.817 0.000 1.121 206 N HN 0.251 nan 8.380 nan 0.000 0.479 207 C N -0.445 118.647 119.300 -0.347 0.000 2.674 207 C HA 0.128 4.592 4.460 0.007 0.000 0.276 207 C C 1.913 176.879 174.990 -0.041 0.000 1.300 207 C CA -0.154 58.625 59.018 -0.399 0.000 1.732 207 C CB -0.086 27.198 27.740 -0.760 0.000 2.076 207 C HN 0.467 nan 8.230 nan 0.000 0.548 208 E N -0.520 119.576 120.200 -0.174 0.000 2.511 208 E HA -0.065 4.289 4.350 0.007 0.000 0.196 208 E C 0.280 176.675 176.600 -0.342 0.000 1.066 208 E CA 0.811 57.057 56.400 -0.257 0.000 0.871 208 E CB 0.035 29.477 29.700 -0.430 0.000 0.863 208 E HN 0.791 nan 8.360 nan 0.000 0.520 209 Y N -0.284 120.080 120.300 0.107 0.000 2.500 209 Y HA 0.302 4.856 4.550 0.008 0.000 0.246 209 Y C 0.414 176.434 175.900 0.201 0.000 1.146 209 Y CA -0.349 57.848 58.100 0.162 0.000 1.230 209 Y CB 0.968 39.578 38.460 0.251 0.000 1.214 209 Y HN -0.129 nan 8.280 nan 0.000 0.526 210 E N 0.099 120.503 120.200 0.341 0.000 2.416 210 E HA 0.221 4.575 4.350 0.007 0.000 0.273 210 E C -1.441 175.334 176.600 0.292 0.000 0.935 210 E CA -0.908 55.691 56.400 0.332 0.000 0.784 210 E CB 1.904 31.850 29.700 0.410 0.000 1.301 210 E HN 0.025 nan 8.360 nan 0.000 0.454 211 D N 2.052 122.498 120.400 0.076 0.000 2.177 211 D HA 0.281 4.925 4.640 0.007 0.000 0.247 211 D C -2.248 173.737 176.300 -0.524 0.000 1.063 211 D CA -1.471 52.450 54.000 -0.133 0.000 0.867 211 D CB 1.142 41.882 40.800 -0.100 0.000 1.168 211 D HN 0.032 nan 8.370 nan 0.000 0.445 212 P HA -0.006 nan 4.420 nan 0.000 0.270 212 P C -1.677 175.243 177.300 -0.633 0.000 1.216 212 P CA -0.626 61.746 63.100 -1.214 0.000 0.788 212 P CB 0.059 31.262 31.700 -0.828 0.000 0.883 213 P HA 0.015 nan 4.420 nan 0.000 0.234 213 P C -0.765 176.437 177.300 -0.164 0.000 1.175 213 P CA 0.529 63.489 63.100 -0.235 0.000 0.801 213 P CB -0.105 31.518 31.700 -0.129 0.000 0.891 214 N N 1.107 119.699 118.700 -0.181 0.000 2.394 214 N HA -0.125 4.620 4.740 0.007 0.000 0.288 214 N C 0.712 176.177 175.510 -0.075 0.000 1.501 214 N CA 0.900 53.878 53.050 -0.121 0.000 0.707 214 N CB -0.818 37.606 38.487 -0.106 0.000 0.936 214 N HN 0.213 nan 8.380 nan 0.000 0.475 215 E N -0.083 120.078 120.200 -0.066 0.000 2.271 215 E HA -0.277 4.077 4.350 0.007 0.000 0.209 215 E C 1.910 178.495 176.600 -0.025 0.000 1.046 215 E CA 2.051 58.426 56.400 -0.041 0.000 0.840 215 E CB -0.651 29.026 29.700 -0.040 0.000 0.738 215 E HN 0.719 nan 8.360 nan 0.000 0.470 216 G N 0.845 109.627 108.800 -0.030 0.000 2.443 216 G HA2 -0.159 3.806 3.960 0.007 0.000 0.219 216 G HA3 -0.159 3.806 3.960 0.007 0.000 0.219 216 G C 0.306 175.200 174.900 -0.010 0.000 1.131 216 G CA 0.586 45.674 45.100 -0.020 0.000 0.775 216 G HN 0.220 nan 8.290 nan 0.000 0.547 217 D N 1.405 121.797 120.400 -0.015 0.000 2.341 217 D HA 0.283 4.928 4.640 0.007 0.000 0.245 217 D C -1.734 174.582 176.300 0.028 0.000 1.106 217 D CA -0.768 53.229 54.000 -0.005 0.000 0.905 217 D CB 1.504 42.289 40.800 -0.026 0.000 1.202 217 D HN 0.133 nan 8.370 nan 0.000 0.426 218 P HA 0.175 nan 4.420 nan 0.000 0.279 218 P C -0.389 177.004 177.300 0.154 0.000 1.282 218 P CA -0.630 62.533 63.100 0.104 0.000 0.788 218 P CB 0.537 32.300 31.700 0.105 0.000 1.139 219 F N 1.206 121.201 119.950 0.076 0.000 2.543 219 F HA 0.118 4.649 4.527 0.007 0.000 0.375 219 F C 0.441 176.306 175.800 0.108 0.000 1.075 219 F CA -0.379 57.680 58.000 0.099 0.000 1.225 219 F CB -0.268 38.811 39.000 0.131 0.000 1.099 219 F HN 0.121 nan 8.300 nan 0.000 0.561 220 D N 5.729 125.772 120.400 -0.595 0.000 2.317 220 D HA 0.028 4.672 4.640 0.007 0.000 0.252 220 D C 0.121 175.679 176.300 -1.236 0.000 1.174 220 D CA -0.012 53.537 54.000 -0.751 0.000 0.866 220 D CB 0.424 40.962 40.800 -0.438 0.000 1.127 220 D HN 0.598 nan 8.370 nan 0.000 0.467 221 Y N 2.316 122.182 120.300 -0.724 0.000 2.498 221 Y HA 0.300 4.854 4.550 0.007 0.000 0.259 221 Y C 1.886 177.672 175.900 -0.190 0.000 1.086 221 Y CA -0.382 57.427 58.100 -0.484 0.000 1.287 221 Y CB -0.068 38.305 38.460 -0.146 0.000 1.146 221 Y HN 0.151 nan 8.280 nan 0.000 0.523 222 K N 2.125 122.317 120.400 -0.346 0.000 2.228 222 K HA 0.268 4.592 4.320 0.007 0.000 0.202 222 K C 0.860 177.396 176.600 -0.107 0.000 1.051 222 K CA 0.588 56.785 56.287 -0.150 0.000 0.960 222 K CB -0.441 31.938 32.500 -0.202 0.000 0.743 222 K HN 0.354 nan 8.250 nan 0.000 0.458 223 A N 0.988 123.712 122.820 -0.161 0.000 2.498 223 A HA 0.158 4.482 4.320 0.007 0.000 0.239 223 A C -0.212 177.360 177.584 -0.019 0.000 1.068 223 A CA 0.116 52.098 52.037 -0.092 0.000 0.766 223 A CB 0.181 19.112 19.000 -0.113 0.000 1.003 223 A HN 0.401 nan 8.150 nan 0.000 0.497 224 Q N -0.122 119.675 119.800 -0.005 0.000 2.962 224 Q HA 0.644 4.989 4.340 0.007 0.000 0.282 224 Q C -0.188 175.791 176.000 -0.034 0.000 1.058 224 Q CA -0.902 54.916 55.803 0.025 0.000 0.854 224 Q CB 1.775 30.536 28.738 0.037 0.000 1.441 224 Q HN 0.927 nan 8.270 nan 0.000 0.497 225 A N 1.359 124.138 122.820 -0.067 0.000 2.451 225 A HA 0.317 4.641 4.320 0.007 0.000 0.266 225 A C -0.821 176.675 177.584 -0.148 0.000 1.119 225 A CA 0.360 52.251 52.037 -0.244 0.000 0.786 225 A CB -0.036 18.732 19.000 -0.386 0.000 1.061 225 A HN 0.492 nan 8.150 nan 0.000 0.503 226 D N 0.556 120.795 120.400 -0.269 0.000 2.661 226 D HA 0.652 5.296 4.640 0.007 0.000 0.228 226 D C -0.962 175.144 176.300 -0.324 0.000 1.210 226 D CA 0.513 54.437 54.000 -0.127 0.000 0.826 226 D CB 1.850 42.633 40.800 -0.029 0.000 1.542 226 D HN 0.646 nan 8.370 nan 0.000 0.447 227 T N 0.730 115.208 114.554 -0.126 0.000 0.564 227 T HA -0.133 4.221 4.350 0.007 0.000 0.771 227 T C -1.103 173.286 174.700 -0.518 0.000 0.992 227 T CA 0.039 62.010 62.100 -0.214 0.000 4.064 227 T CB -1.054 67.695 68.868 -0.198 0.000 2.295 227 T HN 0.266 nan 8.240 nan 0.000 0.396 228 F N 2.606 122.324 119.950 -0.387 0.000 2.617 228 F HA 0.489 5.020 4.527 0.008 0.000 0.325 228 F C -0.279 175.206 175.800 -0.525 0.000 1.179 228 F CA -1.144 56.639 58.000 -0.363 0.000 0.965 228 F CB 1.281 40.061 39.000 -0.368 0.000 1.232 228 F HN 0.513 nan 8.300 nan 0.000 0.461 229 Y N 4.130 124.342 120.300 -0.147 0.000 2.436 229 Y HA 0.585 5.139 4.550 0.007 0.000 0.343 229 Y C 0.276 176.013 175.900 -0.272 0.000 1.008 229 Y CA -0.370 57.616 58.100 -0.191 0.000 1.241 229 Y CB 0.569 38.948 38.460 -0.135 0.000 1.153 229 Y HN 0.430 nan 8.280 nan 0.000 0.521 230 M N 2.621 122.028 119.600 -0.322 0.000 2.619 230 M HA 0.392 4.877 4.480 0.007 0.000 0.297 230 M C -1.148 174.905 176.300 -0.412 0.000 1.229 230 M CA -0.862 54.203 55.300 -0.393 0.000 0.860 230 M CB 2.751 34.993 32.600 -0.596 0.000 1.741 230 M HN 0.619 nan 8.290 nan 0.000 0.462 231 N N 0.541 119.119 118.700 -0.203 0.000 2.500 231 N HA 0.524 5.268 4.740 0.007 0.000 0.291 231 N C -2.218 173.291 175.510 -0.002 0.000 1.092 231 N CA -0.452 52.543 53.050 -0.091 0.000 0.890 231 N CB 1.752 40.229 38.487 -0.016 0.000 1.466 231 N HN 0.416 nan 8.380 nan 0.000 0.507 232 V N 2.696 122.652 119.914 0.069 0.000 2.370 232 V HA 0.370 4.494 4.120 0.007 0.000 0.283 232 V C 0.282 176.437 176.094 0.102 0.000 1.023 232 V CA -0.596 61.772 62.300 0.113 0.000 0.857 232 V CB 1.084 33.021 31.823 0.191 0.000 0.985 232 V HN 0.694 nan 8.190 nan 0.000 0.443 233 E N 2.878 123.125 120.200 0.078 0.000 2.254 233 E HA 0.712 5.066 4.350 0.007 0.000 0.261 233 E C -0.525 176.113 176.600 0.063 0.000 1.051 233 E CA -0.328 56.111 56.400 0.066 0.000 0.902 233 E CB 1.836 31.567 29.700 0.053 0.000 1.168 233 E HN 0.800 nan 8.360 nan 0.000 0.423 234 S N 0.174 115.907 115.700 0.055 0.000 2.546 234 S HA 0.286 4.761 4.470 0.007 0.000 0.274 234 S C 0.242 174.868 174.600 0.044 0.000 1.121 234 S CA -0.834 57.398 58.200 0.052 0.000 0.887 234 S CB 1.547 64.778 63.200 0.051 0.000 1.094 234 S HN 0.254 nan 8.310 nan 0.000 0.474 235 V N 1.077 121.017 119.914 0.044 0.000 2.725 235 V HA 0.424 4.549 4.120 0.007 0.000 0.247 235 V C 1.946 178.062 176.094 0.036 0.000 1.058 235 V CA 1.119 63.442 62.300 0.038 0.000 1.080 235 V CB -0.737 31.108 31.823 0.037 0.000 0.713 235 V HN 1.505 nan 8.190 nan 0.000 0.465 236 G N 0.031 108.854 108.800 0.039 0.000 2.425 236 G HA2 -0.212 3.753 3.960 0.007 0.000 0.177 236 G HA3 -0.212 3.753 3.960 0.007 0.000 0.177 236 G C 1.027 175.951 174.900 0.040 0.000 0.999 236 G CA 0.617 45.739 45.100 0.037 0.000 0.723 236 G HN 0.541 nan 8.290 nan 0.000 0.491 237 S N -0.504 115.223 115.700 0.044 0.000 2.406 237 S HA 0.397 4.871 4.470 0.007 0.000 0.228 237 S C 0.698 175.324 174.600 0.044 0.000 1.020 237 S CA 1.104 59.332 58.200 0.048 0.000 0.965 237 S CB 0.318 63.552 63.200 0.056 0.000 0.798 237 S HN 0.456 nan 8.310 nan 0.000 0.488 238 I N 2.053 122.649 120.570 0.042 0.000 2.582 238 I HA 0.504 4.678 4.170 0.007 0.000 0.292 238 I C -2.779 173.359 176.117 0.035 0.000 1.066 238 I CA -2.550 58.771 61.300 0.036 0.000 1.053 238 I CB 1.998 40.019 38.000 0.035 0.000 1.241 238 I HN -0.130 nan 8.210 nan 0.000 0.421 239 P HA 0.085 nan 4.420 nan 0.000 0.269 239 P C 1.173 178.492 177.300 0.031 0.000 1.215 239 P CA -0.409 62.708 63.100 0.028 0.000 0.780 239 P CB 0.450 32.163 31.700 0.021 0.000 0.898 240 V N 0.886 120.822 119.914 0.037 0.000 2.233 240 V HA -0.370 3.755 4.120 0.007 0.000 0.252 240 V C 2.011 178.126 176.094 0.034 0.000 1.063 240 V CA 2.523 64.851 62.300 0.047 0.000 1.032 240 V CB -1.891 29.966 31.823 0.057 0.000 0.645 240 V HN 0.651 nan 8.190 nan 0.000 0.446 241 D N -0.130 120.279 120.400 0.014 0.000 2.170 241 D HA -0.322 4.322 4.640 0.007 0.000 0.193 241 D C 1.980 178.271 176.300 -0.016 0.000 1.004 241 D CA 2.367 56.359 54.000 -0.013 0.000 0.860 241 D CB -0.513 40.276 40.800 -0.018 0.000 0.931 241 D HN 0.583 nan 8.370 nan 0.000 0.448 242 Q N 0.042 119.842 119.800 0.000 0.000 2.212 242 Q HA 0.055 4.399 4.340 0.007 0.000 0.199 242 Q C 2.761 178.769 176.000 0.012 0.000 0.950 242 Q CA 0.231 56.035 55.803 0.001 0.000 0.863 242 Q CB -0.105 28.636 28.738 0.006 0.000 0.944 242 Q HN 0.315 nan 8.270 nan 0.000 0.465 243 V N 1.010 120.940 119.914 0.027 0.000 2.332 243 V HA -0.204 3.920 4.120 0.007 0.000 0.248 243 V C 2.432 178.553 176.094 0.045 0.000 1.055 243 V CA 1.854 64.179 62.300 0.042 0.000 1.038 243 V CB -0.734 31.124 31.823 0.058 0.000 0.651 243 V HN 0.255 nan 8.190 nan 0.000 0.450 244 V N -0.851 119.090 119.914 0.044 0.000 2.453 244 V HA -0.148 3.976 4.120 0.007 0.000 0.247 244 V C 2.252 178.346 176.094 -0.000 0.000 1.048 244 V CA 2.171 64.494 62.300 0.040 0.000 1.049 244 V CB 0.138 31.979 31.823 0.030 0.000 0.672 244 V HN 0.289 nan 8.190 nan 0.000 0.457 245 V N 0.835 120.738 119.914 -0.020 0.000 2.233 245 V HA -0.263 3.862 4.120 0.007 0.000 0.247 245 V C 2.835 178.924 176.094 -0.009 0.000 1.050 245 V CA 2.862 65.146 62.300 -0.026 0.000 1.010 245 V CB -0.807 30.997 31.823 -0.031 0.000 0.637 245 V HN 0.534 nan 8.190 nan 0.000 0.444 246 R N 0.003 120.504 120.500 0.000 0.000 2.159 246 R HA -0.104 4.241 4.340 0.007 0.000 0.237 246 R C 2.347 178.654 176.300 0.012 0.000 1.131 246 R CA 1.291 57.394 56.100 0.005 0.000 0.982 246 R CB -0.859 29.446 30.300 0.009 0.000 0.868 246 R HN 0.627 nan 8.270 nan 0.000 0.453 247 G N 1.210 110.022 108.800 0.020 0.000 2.480 247 G HA2 -0.258 3.706 3.960 0.007 0.000 0.216 247 G HA3 -0.258 3.706 3.960 0.007 0.000 0.216 247 G C 1.396 176.307 174.900 0.018 0.000 1.200 247 G CA 0.896 46.013 45.100 0.028 0.000 0.782 247 G HN 0.198 nan 8.290 nan 0.000 0.554 248 I N 0.691 121.267 120.570 0.010 0.000 2.264 248 I HA -0.161 4.014 4.170 0.007 0.000 0.248 248 I C 2.404 178.520 176.117 -0.002 0.000 1.111 248 I CA 1.381 62.681 61.300 0.000 0.000 1.382 248 I CB -0.199 37.793 38.000 -0.013 0.000 1.060 248 I HN 0.147 nan 8.210 nan 0.000 0.418 249 D N 0.550 120.949 120.400 -0.002 0.000 2.149 249 D HA -0.121 4.523 4.640 0.007 0.000 0.201 249 D C 2.024 178.325 176.300 0.001 0.000 0.972 249 D CA 1.610 55.609 54.000 -0.003 0.000 0.835 249 D CB 0.210 41.008 40.800 -0.005 0.000 0.966 249 D HN 0.288 nan 8.370 nan 0.000 0.476 250 T N 0.908 115.466 114.554 0.006 0.000 2.978 250 T HA -0.067 4.288 4.350 0.007 0.000 0.262 250 T C 1.859 176.562 174.700 0.006 0.000 1.063 250 T CA 0.059 62.164 62.100 0.008 0.000 1.140 250 T CB -0.003 68.873 68.868 0.014 0.000 0.886 250 T HN 0.029 nan 8.240 nan 0.000 0.470 251 L N 1.699 122.926 121.223 0.006 0.000 1.961 251 L HA -0.059 4.285 4.340 0.007 0.000 0.210 251 L C 2.610 179.480 176.870 0.000 0.000 1.072 251 L CA 1.867 56.709 54.840 0.003 0.000 0.749 251 L CB -1.240 40.822 42.059 0.004 0.000 0.889 251 L HN 0.217 nan 8.230 nan 0.000 0.432 252 Q N -0.902 118.897 119.800 -0.001 0.000 2.156 252 Q HA -0.277 4.067 4.340 0.007 0.000 0.211 252 Q C 2.108 178.106 176.000 -0.002 0.000 0.995 252 Q CA 2.110 57.911 55.803 -0.003 0.000 0.877 252 Q CB 0.023 28.758 28.738 -0.005 0.000 0.920 252 Q HN 0.414 nan 8.270 nan 0.000 0.416 253 K N 0.477 120.877 120.400 -0.000 0.000 2.025 253 K HA -0.160 4.165 4.320 0.007 0.000 0.207 253 K C 1.977 178.576 176.600 -0.000 0.000 1.049 253 K CA 1.770 58.058 56.287 0.001 0.000 0.933 253 K CB -0.179 32.323 32.500 0.004 0.000 0.714 253 K HN 0.378 nan 8.250 nan 0.000 0.438 254 K N 0.586 120.985 120.400 -0.001 0.000 2.459 254 K HA 0.057 4.382 4.320 0.007 0.000 0.193 254 K C 1.667 178.265 176.600 -0.004 0.000 1.030 254 K CA 0.383 56.667 56.287 -0.004 0.000 1.026 254 K CB 0.219 32.716 32.500 -0.005 0.000 0.809 254 K HN -0.214 nan 8.250 nan 0.000 0.504 255 V N 1.489 121.401 119.914 -0.003 0.000 2.407 255 V HA -0.123 4.001 4.120 0.007 0.000 0.245 255 V C 2.592 178.684 176.094 -0.003 0.000 1.041 255 V CA 1.829 64.127 62.300 -0.003 0.000 1.040 255 V CB -0.367 31.454 31.823 -0.004 0.000 0.671 255 V HN 0.534 nan 8.190 nan 0.000 0.455 256 A N 0.901 123.719 122.820 -0.003 0.000 1.930 256 A HA -0.180 4.144 4.320 0.007 0.000 0.217 256 A C 2.476 180.059 177.584 -0.003 0.000 1.175 256 A CA 2.063 54.099 52.037 -0.003 0.000 0.627 256 A CB -0.662 18.336 19.000 -0.002 0.000 0.815 256 A HN 0.672 nan 8.150 nan 0.000 0.443 257 S N -0.659 115.039 115.700 -0.003 0.000 2.481 257 S HA -0.040 4.435 4.470 0.007 0.000 0.231 257 S C 1.595 176.192 174.600 -0.005 0.000 0.996 257 S CA 1.140 59.338 58.200 -0.004 0.000 0.942 257 S CB -0.482 62.714 63.200 -0.006 0.000 0.768 257 S HN 0.285 nan 8.310 nan 0.000 0.520 258 I N 0.847 121.414 120.570 -0.005 0.000 2.353 258 I HA 0.036 4.210 4.170 0.007 0.000 0.248 258 I C 2.176 178.291 176.117 -0.003 0.000 1.119 258 I CA 0.644 61.941 61.300 -0.005 0.000 1.417 258 I CB -0.354 37.644 38.000 -0.004 0.000 1.078 258 I HN 0.280 nan 8.210 nan 0.000 0.421 259 L N 0.135 121.357 121.223 -0.003 0.000 2.109 259 L HA -0.078 4.266 4.340 0.007 0.000 0.207 259 L C 2.073 178.942 176.870 -0.002 0.000 1.086 259 L CA 1.568 56.407 54.840 -0.002 0.000 0.760 259 L CB -0.578 41.480 42.059 -0.002 0.000 0.910 259 L HN 0.329 nan 8.230 nan 0.000 0.437 260 L N -2.565 118.657 121.223 -0.002 0.000 2.478 260 L HA 0.306 4.651 4.340 0.007 0.000 0.223 260 L C 1.971 178.840 176.870 -0.001 0.000 1.140 260 L CA 1.492 56.331 54.840 -0.001 0.000 0.842 260 L CB -1.292 40.766 42.059 -0.001 0.000 0.953 260 L HN 0.056 nan 8.230 nan 0.000 0.452 261 A N -0.478 122.341 122.820 -0.002 0.000 2.238 261 A HA 0.336 4.661 4.320 0.007 0.000 0.210 261 A C 2.052 179.635 177.584 -0.002 0.000 1.179 261 A CA 0.293 52.328 52.037 -0.003 0.000 0.827 261 A CB -0.455 18.542 19.000 -0.005 0.000 0.856 261 A HN 0.466 nan 8.150 nan 0.000 0.488 262 L N -1.100 120.121 121.223 -0.002 0.000 2.270 262 L HA -0.051 4.294 4.340 0.007 0.000 0.210 262 L C 2.542 179.411 176.870 -0.001 0.000 1.104 262 L CA 1.296 56.135 54.840 -0.001 0.000 0.804 262 L CB -0.476 41.582 42.059 -0.001 0.000 0.937 262 L HN 0.287 nan 8.230 nan 0.000 0.450 263 T N -0.722 113.832 114.554 -0.001 0.000 2.701 263 T HA -0.215 4.140 4.350 0.007 0.000 0.263 263 T C 1.730 176.430 174.700 0.000 0.000 1.040 263 T CA 1.245 63.344 62.100 -0.000 0.000 1.147 263 T CB -0.150 68.718 68.868 0.000 0.000 0.865 263 T HN 0.333 nan 8.240 nan 0.000 0.426 264 Q N -0.028 119.772 119.800 -0.000 0.000 2.515 264 Q HA 0.208 4.552 4.340 0.007 0.000 0.212 264 Q C 1.855 177.855 176.000 -0.000 0.000 0.970 264 Q CA 0.483 56.286 55.803 0.000 0.000 0.941 264 Q CB -0.111 28.627 28.738 0.000 0.000 0.998 264 Q HN 0.442 nan 8.270 nan 0.000 0.518 265 M N -0.142 119.458 119.600 -0.000 0.000 2.441 265 M HA -0.009 4.476 4.480 0.007 0.000 0.244 265 M C -0.044 176.256 176.300 -0.000 0.000 1.122 265 M CA 0.381 55.680 55.300 -0.001 0.000 1.041 265 M CB 0.687 33.286 32.600 -0.001 0.000 1.438 265 M HN -0.006 nan 8.290 nan 0.000 0.484 266 D N 0.633 121.033 120.400 -0.000 0.000 2.352 266 D HA -0.066 4.578 4.640 0.007 0.000 0.232 266 D C 1.375 177.676 176.300 0.000 0.000 1.055 266 D CA 0.468 54.468 54.000 0.000 0.000 0.891 266 D CB 0.280 41.080 40.800 0.000 0.000 0.897 266 D HN 0.392 nan 8.370 nan 0.000 0.529 267 Q N 0.301 120.101 119.800 0.000 0.000 1.967 267 Q HA 0.036 4.380 4.340 0.007 0.000 0.196 267 Q C 0.245 176.245 176.000 0.000 0.000 0.978 267 Q CA 1.086 56.889 55.803 0.000 0.000 0.833 267 Q CB 0.537 29.275 28.738 0.001 0.000 0.898 267 Q HN -0.006 nan 8.270 nan 0.000 0.446 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.644 4.640 0.007 0.000 0.175 268 D CA 0.000 54.000 54.000 0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683