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 1kw1_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPMLQVALDN QTMDSAYETT RLIAEEVDII EVGTILCVGE GVRAVRDLKA DATA SEQUENCE LYPHKIVLAD AKIADAGKIL SRMCFEANAD WVTVICCADI NTAKGALDVA DATA SEQUENCE KEFNGDVQIE LTGYWTWEQA QQWRDAGIGQ VVYHRSRDAQ AAGVAWGEAD DATA SEQUENCE ITAIKRLSDM GFKVTVTGGL ALEDLPLFKG IPIHVFIAGR SIRDAASPVE DATA SEQUENCE AARQFKRSIA ELW 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.817 176.870 -0.089 0.000 1.165 3 L CA 0.000 54.856 54.840 0.027 0.000 0.813 3 L CB 0.000 42.099 42.059 0.066 0.000 0.961 4 P HA 0.236 nan 4.420 nan 0.000 0.265 4 P C -0.549 176.658 177.300 -0.154 0.000 1.193 4 P CA 0.157 63.074 63.100 -0.305 0.000 0.765 4 P CB 0.497 31.890 31.700 -0.512 0.000 0.823 5 M N 2.022 121.512 119.600 -0.184 0.000 2.247 5 M HA 0.283 4.763 4.480 0.001 0.000 0.326 5 M C 0.018 176.266 176.300 -0.087 0.000 1.134 5 M CA -0.692 54.530 55.300 -0.131 0.000 1.136 5 M CB 0.522 33.017 32.600 -0.175 0.000 1.454 5 M HN 0.185 nan 8.290 nan 0.000 0.467 6 L N 2.060 123.239 121.223 -0.073 0.000 2.296 6 L HA 0.381 4.721 4.340 0.001 0.000 0.286 6 L C -0.778 176.018 176.870 -0.122 0.000 1.023 6 L CA 0.115 54.909 54.840 -0.078 0.000 0.812 6 L CB 1.361 43.378 42.059 -0.071 0.000 1.223 6 L HN 0.670 nan 8.230 nan 0.000 0.421 7 Q N 3.618 123.339 119.800 -0.131 0.000 2.333 7 Q HA 0.571 4.911 4.340 0.001 0.000 0.267 7 Q C -1.827 174.077 176.000 -0.160 0.000 1.012 7 Q CA -0.696 55.024 55.803 -0.138 0.000 0.824 7 Q CB 2.339 31.017 28.738 -0.099 0.000 1.290 7 Q HN 0.620 nan 8.270 nan 0.000 0.449 8 V N 3.250 123.069 119.914 -0.159 0.000 2.398 8 V HA 0.778 4.898 4.120 0.001 0.000 0.286 8 V C -0.820 175.199 176.094 -0.125 0.000 1.026 8 V CA -0.316 61.891 62.300 -0.155 0.000 0.868 8 V CB 1.177 32.907 31.823 -0.155 0.000 0.982 8 V HN 0.885 nan 8.190 nan 0.000 0.443 9 A N 7.617 130.371 122.820 -0.111 0.000 2.269 9 A HA 0.649 4.969 4.320 0.001 0.000 0.302 9 A C -0.310 177.227 177.584 -0.079 0.000 1.266 9 A CA -0.464 51.518 52.037 -0.093 0.000 0.894 9 A CB 0.143 19.090 19.000 -0.088 0.000 1.147 9 A HN 0.904 nan 8.150 nan 0.000 0.537 10 L N 3.457 124.635 121.223 -0.075 0.000 2.352 10 L HA 0.238 4.579 4.340 0.001 0.000 0.272 10 L C -0.403 176.428 176.870 -0.064 0.000 1.109 10 L CA -0.281 54.519 54.840 -0.067 0.000 0.952 10 L CB 0.464 42.484 42.059 -0.065 0.000 1.314 10 L HN 0.617 nan 8.230 nan 0.000 0.427 11 D N 2.169 122.536 120.400 -0.054 0.000 3.168 11 D HA 0.170 4.811 4.640 0.001 0.000 0.255 11 D C 0.037 176.310 176.300 -0.045 0.000 1.314 11 D CA 0.084 54.055 54.000 -0.047 0.000 0.900 11 D CB 0.350 41.129 40.800 -0.035 0.000 1.072 11 D HN 0.484 nan 8.370 nan 0.000 0.487 12 N N 0.189 118.854 118.700 -0.058 0.000 2.476 12 N HA 0.174 4.915 4.740 0.001 0.000 0.276 12 N C 1.096 176.567 175.510 -0.064 0.000 1.204 12 N CA -0.430 52.583 53.050 -0.061 0.000 0.974 12 N CB 1.637 40.076 38.487 -0.080 0.000 1.204 12 N HN 0.102 nan 8.380 nan 0.000 0.543 13 Q N -0.400 119.364 119.800 -0.060 0.000 2.391 13 Q HA 0.051 4.391 4.340 0.001 0.000 0.211 13 Q C 0.187 176.145 176.000 -0.069 0.000 0.908 13 Q CA 0.681 56.451 55.803 -0.056 0.000 0.920 13 Q CB 0.516 29.229 28.738 -0.041 0.000 1.056 13 Q HN 0.705 nan 8.270 nan 0.000 0.523 14 T N -3.396 111.105 114.554 -0.088 0.000 2.906 14 T HA 0.347 4.698 4.350 0.001 0.000 0.295 14 T C 0.848 175.437 174.700 -0.186 0.000 1.075 14 T CA -0.804 61.232 62.100 -0.107 0.000 1.005 14 T CB 1.392 70.214 68.868 -0.078 0.000 1.136 14 T HN -0.248 nan 8.240 nan 0.000 0.498 15 M N 1.830 121.286 119.600 -0.239 0.000 2.117 15 M HA -0.050 4.431 4.480 0.001 0.000 0.262 15 M C 2.053 177.925 176.300 -0.713 0.000 1.065 15 M CA 1.684 56.676 55.300 -0.514 0.000 1.114 15 M CB -1.393 30.951 32.600 -0.425 0.000 1.361 15 M HN 0.913 nan 8.290 nan 0.000 0.408 16 D N -1.212 119.010 120.400 -0.297 0.000 2.178 16 D HA -0.133 4.507 4.640 0.001 0.000 0.201 16 D C 1.961 178.210 176.300 -0.084 0.000 0.980 16 D CA 1.590 55.536 54.000 -0.090 0.000 0.842 16 D CB -0.482 40.330 40.800 0.021 0.000 0.948 16 D HN 0.307 nan 8.370 nan 0.000 0.472 17 S N 0.432 116.059 115.700 -0.121 0.000 2.355 17 S HA -0.021 4.450 4.470 0.001 0.000 0.222 17 S C 2.227 176.775 174.600 -0.087 0.000 1.031 17 S CA 1.409 59.563 58.200 -0.075 0.000 0.993 17 S CB -0.388 62.769 63.200 -0.071 0.000 0.859 17 S HN 0.423 nan 8.310 nan 0.000 0.453 18 A N 0.380 123.091 122.820 -0.181 0.000 1.933 18 A HA -0.043 4.277 4.320 0.001 0.000 0.218 18 A C 1.907 179.480 177.584 -0.019 0.000 1.175 18 A CA 1.617 53.566 52.037 -0.147 0.000 0.628 18 A CB -1.103 17.760 19.000 -0.229 0.000 0.814 18 A HN 0.677 nan 8.150 nan 0.000 0.444 19 Y N 0.325 120.643 120.300 0.030 0.000 2.403 19 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 19 Y C 2.221 178.143 175.900 0.036 0.000 1.143 19 Y CA 0.821 58.951 58.100 0.051 0.000 1.257 19 Y CB -0.808 37.680 38.460 0.046 0.000 0.984 19 Y HN 0.486 nan 8.280 nan 0.000 0.550 20 E N -0.853 119.437 120.200 0.149 0.000 2.153 20 E HA -0.141 4.209 4.350 0.001 0.000 0.194 20 E C 1.809 178.448 176.600 0.064 0.000 0.988 20 E CA 1.641 58.094 56.400 0.088 0.000 0.811 20 E CB -0.010 29.719 29.700 0.048 0.000 0.746 20 E HN 0.393 nan 8.360 nan 0.000 0.466 21 T N -0.438 114.148 114.554 0.053 0.000 2.901 21 T HA -0.096 4.254 4.350 0.001 0.000 0.252 21 T C 2.169 176.877 174.700 0.014 0.000 1.035 21 T CA 1.470 63.581 62.100 0.020 0.000 1.142 21 T CB -0.256 68.607 68.868 -0.008 0.000 0.869 21 T HN 0.348 nan 8.240 nan 0.000 0.442 22 T N 2.296 116.879 114.554 0.048 0.000 2.867 22 T HA -0.149 4.202 4.350 0.001 0.000 0.268 22 T C 1.988 176.706 174.700 0.029 0.000 1.057 22 T CA 1.006 63.100 62.100 -0.011 0.000 1.136 22 T CB -0.460 68.451 68.868 0.072 0.000 0.874 22 T HN 0.535 nan 8.240 nan 0.000 0.466 23 R N 1.030 121.600 120.500 0.116 0.000 2.241 23 R HA 0.117 4.458 4.340 0.001 0.000 0.224 23 R C 2.049 178.379 176.300 0.050 0.000 1.101 23 R CA 1.015 57.176 56.100 0.102 0.000 0.995 23 R CB -0.641 29.713 30.300 0.091 0.000 0.870 23 R HN 0.407 nan 8.270 nan 0.000 0.463 24 L N 0.400 121.638 121.223 0.024 0.000 2.269 24 L HA 0.148 4.489 4.340 0.001 0.000 0.200 24 L C 1.591 178.451 176.870 -0.017 0.000 1.069 24 L CA 0.295 55.140 54.840 0.008 0.000 0.804 24 L CB 0.041 42.106 42.059 0.009 0.000 0.987 24 L HN 0.228 nan 8.230 nan 0.000 0.468 25 I N -3.487 117.054 120.570 -0.048 0.000 3.974 25 I HA 0.389 4.559 4.170 0.001 0.000 0.334 25 I C 1.914 177.945 176.117 -0.143 0.000 1.437 25 I CA -0.138 61.117 61.300 -0.075 0.000 1.113 25 I CB -0.506 37.453 38.000 -0.068 0.000 1.063 25 I HN -0.077 nan 8.210 nan 0.000 0.400 26 A N 1.186 123.876 122.820 -0.217 0.000 1.917 26 A HA -0.157 4.163 4.320 0.001 0.000 0.219 26 A C 2.049 179.475 177.584 -0.264 0.000 1.182 26 A CA 1.913 53.698 52.037 -0.420 0.000 0.633 26 A CB -0.500 18.019 19.000 -0.801 0.000 0.819 26 A HN 0.469 nan 8.150 nan 0.000 0.448 27 E N -0.076 120.057 120.200 -0.112 0.000 2.482 27 E HA -0.048 4.302 4.350 0.001 0.000 0.196 27 E C 1.197 177.773 176.600 -0.041 0.000 1.047 27 E CA 0.404 56.788 56.400 -0.028 0.000 0.869 27 E CB -0.060 29.663 29.700 0.039 0.000 0.836 27 E HN 0.648 nan 8.360 nan 0.000 0.520 28 E N 0.304 120.465 120.200 -0.066 0.000 2.447 28 E HA 0.029 4.379 4.350 0.001 0.000 0.195 28 E C 1.163 177.724 176.600 -0.066 0.000 1.028 28 E CA 0.094 56.466 56.400 -0.047 0.000 0.876 28 E CB 0.581 30.261 29.700 -0.035 0.000 0.885 28 E HN 0.133 nan 8.360 nan 0.000 0.500 29 V N -1.909 117.938 119.914 -0.110 0.000 3.166 29 V HA 0.403 4.524 4.120 0.001 0.000 0.317 29 V C 0.486 176.494 176.094 -0.143 0.000 1.136 29 V CA -0.757 61.467 62.300 -0.126 0.000 1.035 29 V CB 1.981 33.709 31.823 -0.159 0.000 1.110 29 V HN -0.265 nan 8.190 nan 0.000 0.450 30 D N 0.181 120.494 120.400 -0.145 0.000 2.394 30 D HA 0.316 4.956 4.640 0.001 0.000 0.226 30 D C 0.385 176.556 176.300 -0.215 0.000 0.990 30 D CA 1.134 55.039 54.000 -0.159 0.000 0.902 30 D CB 0.927 41.649 40.800 -0.131 0.000 1.038 30 D HN 0.529 nan 8.370 nan 0.000 0.499 31 I N 1.376 121.817 120.570 -0.216 0.000 2.498 31 I HA 0.323 4.494 4.170 0.001 0.000 0.290 31 I C -0.559 175.429 176.117 -0.214 0.000 1.032 31 I CA -0.663 60.486 61.300 -0.252 0.000 1.073 31 I CB 2.891 40.745 38.000 -0.245 0.000 1.251 31 I HN -0.328 nan 8.210 nan 0.000 0.426 32 I N 5.441 125.883 120.570 -0.214 0.000 2.359 32 I HA 0.251 4.421 4.170 0.001 0.000 0.284 32 I C 0.050 176.089 176.117 -0.131 0.000 1.018 32 I CA -0.330 60.867 61.300 -0.171 0.000 1.173 32 I CB 1.252 39.153 38.000 -0.165 0.000 1.326 32 I HN 0.630 nan 8.210 nan 0.000 0.462 33 E N 6.574 126.707 120.200 -0.112 0.000 2.197 33 E HA 0.314 4.664 4.350 0.001 0.000 0.281 33 E C -1.177 175.377 176.600 -0.076 0.000 0.995 33 E CA -0.625 55.722 56.400 -0.089 0.000 0.808 33 E CB 1.879 31.530 29.700 -0.082 0.000 1.093 33 E HN 0.312 nan 8.360 nan 0.000 0.394 34 V N 4.980 124.851 119.914 -0.071 0.000 2.356 34 V HA 0.225 4.345 4.120 0.001 0.000 0.258 34 V C 0.992 177.042 176.094 -0.073 0.000 1.065 34 V CA -0.168 62.092 62.300 -0.067 0.000 0.935 34 V CB 0.454 32.236 31.823 -0.067 0.000 1.061 34 V HN 0.766 nan 8.190 nan 0.000 0.484 35 G N 3.730 112.486 108.800 -0.072 0.000 2.630 35 G HA2 0.141 4.101 3.960 0.001 0.000 0.236 35 G HA3 0.141 4.101 3.960 0.001 0.000 0.236 35 G C 1.091 175.951 174.900 -0.068 0.000 1.248 35 G CA 0.267 45.324 45.100 -0.072 0.000 0.844 35 G HN 0.652 nan 8.290 nan 0.000 0.588 36 T N 1.558 116.073 114.554 -0.065 0.000 2.759 36 T HA -0.154 4.196 4.350 0.001 0.000 0.269 36 T C 2.455 177.124 174.700 -0.050 0.000 1.042 36 T CA 1.317 63.382 62.100 -0.058 0.000 1.140 36 T CB -0.183 68.654 68.868 -0.050 0.000 0.864 36 T HN 0.408 nan 8.240 nan 0.000 0.455 37 I N 0.422 120.965 120.570 -0.045 0.000 2.286 37 I HA -0.135 4.036 4.170 0.001 0.000 0.248 37 I C 2.220 178.308 176.117 -0.049 0.000 1.115 37 I CA 0.851 62.126 61.300 -0.041 0.000 1.392 37 I CB -0.255 37.724 38.000 -0.035 0.000 1.065 37 I HN 0.169 nan 8.210 nan 0.000 0.418 38 L N -0.079 121.110 121.223 -0.058 0.000 2.179 38 L HA -0.110 4.230 4.340 0.001 0.000 0.208 38 L C 2.427 179.259 176.870 -0.064 0.000 1.096 38 L CA 1.595 56.395 54.840 -0.067 0.000 0.779 38 L CB -0.460 41.553 42.059 -0.077 0.000 0.922 38 L HN 0.260 nan 8.230 nan 0.000 0.443 39 C N -1.695 117.568 119.300 -0.062 0.000 2.432 39 C HA -0.114 4.346 4.460 0.001 0.000 0.277 39 C C 2.671 177.629 174.990 -0.054 0.000 1.249 39 C CA 0.963 59.944 59.018 -0.062 0.000 1.725 39 C CB -0.794 26.905 27.740 -0.068 0.000 2.028 39 C HN 0.425 nan 8.230 nan 0.000 0.477 40 V N 1.060 120.945 119.914 -0.048 0.000 2.667 40 V HA -0.003 4.117 4.120 0.001 0.000 0.252 40 V C 2.516 178.587 176.094 -0.038 0.000 1.065 40 V CA 2.155 64.430 62.300 -0.040 0.000 1.083 40 V CB -1.272 30.530 31.823 -0.035 0.000 0.692 40 V HN 0.672 nan 8.190 nan 0.000 0.468 41 G N -0.678 108.096 108.800 -0.043 0.000 2.395 41 G HA2 -0.100 3.860 3.960 0.001 0.000 0.214 41 G HA3 -0.100 3.860 3.960 0.001 0.000 0.214 41 G C 1.436 176.310 174.900 -0.044 0.000 1.177 41 G CA 0.426 45.500 45.100 -0.043 0.000 0.794 41 G HN 0.491 nan 8.290 nan 0.000 0.532 42 E N -0.216 119.954 120.200 -0.050 0.000 2.465 42 E HA 0.288 4.639 4.350 0.001 0.000 0.209 42 E C 1.288 177.863 176.600 -0.041 0.000 0.951 42 E CA 0.582 56.954 56.400 -0.047 0.000 0.997 42 E CB 1.298 30.962 29.700 -0.060 0.000 1.025 42 E HN 0.428 nan 8.360 nan 0.000 0.500 43 G N 0.864 109.638 108.800 -0.044 0.000 2.685 43 G HA2 -0.286 3.675 3.960 0.001 0.000 0.387 43 G HA3 -0.286 3.675 3.960 0.001 0.000 0.387 43 G C 0.527 175.398 174.900 -0.048 0.000 1.324 43 G CA -0.251 44.824 45.100 -0.043 0.000 0.878 43 G HN 0.085 nan 8.290 nan 0.000 0.527 44 V N 1.394 121.278 119.914 -0.051 0.000 3.026 44 V HA -0.114 4.006 4.120 0.001 0.000 0.265 44 V C 2.891 178.957 176.094 -0.046 0.000 1.121 44 V CA 3.032 65.296 62.300 -0.060 0.000 1.142 44 V CB -0.779 31.003 31.823 -0.068 0.000 0.730 44 V HN 0.875 nan 8.190 nan 0.000 0.503 45 R N 0.553 121.033 120.500 -0.033 0.000 2.193 45 R HA -0.038 4.302 4.340 0.001 0.000 0.229 45 R C 2.105 178.397 176.300 -0.014 0.000 1.110 45 R CA 1.564 57.652 56.100 -0.019 0.000 0.988 45 R CB -0.854 29.439 30.300 -0.012 0.000 0.871 45 R HN 0.434 nan 8.270 nan 0.000 0.458 46 A N 1.466 124.270 122.820 -0.028 0.000 1.877 46 A HA -0.080 4.241 4.320 0.001 0.000 0.216 46 A C 2.376 179.954 177.584 -0.011 0.000 1.186 46 A CA 1.650 53.672 52.037 -0.026 0.000 0.620 46 A CB -0.571 18.397 19.000 -0.053 0.000 0.822 46 A HN 0.180 nan 8.150 nan 0.000 0.443 47 V N 0.072 119.967 119.914 -0.033 0.000 2.261 47 V HA -0.270 3.850 4.120 0.001 0.000 0.246 47 V C 2.661 178.745 176.094 -0.017 0.000 1.047 47 V CA 2.348 64.625 62.300 -0.037 0.000 1.015 47 V CB -0.845 30.933 31.823 -0.074 0.000 0.642 47 V HN 0.687 nan 8.190 nan 0.000 0.446 48 R N 0.037 120.526 120.500 -0.018 0.000 2.091 48 R HA -0.204 4.136 4.340 0.001 0.000 0.238 48 R C 2.023 178.326 176.300 0.004 0.000 1.136 48 R CA 2.212 58.308 56.100 -0.007 0.000 0.959 48 R CB -0.357 29.938 30.300 -0.007 0.000 0.856 48 R HN 0.518 nan 8.270 nan 0.000 0.437 49 D N 0.436 120.849 120.400 0.021 0.000 2.117 49 D HA -0.127 4.513 4.640 0.001 0.000 0.198 49 D C 1.998 178.321 176.300 0.038 0.000 0.982 49 D CA 1.021 55.045 54.000 0.040 0.000 0.828 49 D CB -0.153 40.710 40.800 0.105 0.000 0.967 49 D HN 0.261 nan 8.370 nan 0.000 0.464 50 L N 0.280 121.553 121.223 0.082 0.000 2.083 50 L HA -0.163 4.177 4.340 0.001 0.000 0.209 50 L C 2.283 179.189 176.870 0.060 0.000 1.083 50 L CA 0.925 55.840 54.840 0.124 0.000 0.752 50 L CB -0.196 41.962 42.059 0.166 0.000 0.899 50 L HN -0.050 nan 8.230 nan 0.000 0.433 51 K N 0.532 120.948 120.400 0.026 0.000 2.097 51 K HA -0.079 4.241 4.320 0.001 0.000 0.205 51 K C 1.987 178.577 176.600 -0.017 0.000 1.050 51 K CA 1.387 57.682 56.287 0.013 0.000 0.938 51 K CB -0.251 32.252 32.500 0.005 0.000 0.718 51 K HN 0.215 nan 8.250 nan 0.000 0.442 52 A N 0.311 123.105 122.820 -0.044 0.000 1.969 52 A HA -0.056 4.265 4.320 0.001 0.000 0.218 52 A C 2.136 179.633 177.584 -0.144 0.000 1.169 52 A CA 1.314 53.310 52.037 -0.068 0.000 0.635 52 A CB -0.496 18.467 19.000 -0.062 0.000 0.810 52 A HN 0.305 nan 8.150 nan 0.000 0.445 53 L N -2.410 118.650 121.223 -0.271 0.000 2.095 53 L HA -0.041 4.299 4.340 0.001 0.000 0.204 53 L C 0.332 176.805 176.870 -0.661 0.000 1.080 53 L CA 0.723 55.212 54.840 -0.585 0.000 0.759 53 L CB -0.091 41.395 42.059 -0.954 0.000 0.914 53 L HN 0.488 nan 8.230 nan 0.000 0.439 54 Y N -0.866 119.452 120.300 0.029 0.000 2.638 54 Y HA 0.262 4.812 4.550 0.000 0.000 0.367 54 Y C -1.641 174.266 175.900 0.013 0.000 1.001 54 Y CA -2.838 55.281 58.100 0.032 0.000 1.133 54 Y CB -0.364 38.035 38.460 -0.101 0.000 1.199 54 Y HN -0.013 nan 8.280 nan 0.000 0.642 55 P HA -0.203 nan 4.420 nan 0.000 0.222 55 P C 0.931 178.320 177.300 0.147 0.000 1.147 55 P CA 1.724 64.900 63.100 0.128 0.000 0.790 55 P CB 0.175 31.930 31.700 0.092 0.000 0.780 56 H N -1.944 117.141 119.070 0.026 0.000 2.539 56 H HA 0.277 4.833 4.556 0.001 0.000 0.267 56 H C 0.352 175.672 175.328 -0.012 0.000 0.982 56 H CA 0.011 56.064 56.048 0.008 0.000 1.146 56 H CB -0.242 29.529 29.762 0.014 0.000 1.382 56 H HN -0.019 nan 8.280 nan 0.000 0.577 57 K N 1.117 121.334 120.400 -0.305 0.000 2.185 57 K HA 0.428 4.748 4.320 0.001 0.000 0.240 57 K C 0.146 176.609 176.600 -0.229 0.000 0.983 57 K CA -1.054 55.049 56.287 -0.307 0.000 0.873 57 K CB 2.178 34.463 32.500 -0.357 0.000 1.118 57 K HN 0.061 nan 8.250 nan 0.000 0.441 58 I N 1.767 122.158 120.570 -0.298 0.000 2.371 58 I HA 0.080 4.251 4.170 0.001 0.000 0.290 58 I C -0.194 175.697 176.117 -0.376 0.000 1.028 58 I CA -0.688 60.358 61.300 -0.423 0.000 1.345 58 I CB 0.990 38.571 38.000 -0.698 0.000 1.407 58 I HN -0.037 nan 8.210 nan 0.000 0.501 59 V N 7.688 127.419 119.914 -0.304 0.000 2.347 59 V HA 0.286 4.406 4.120 0.001 0.000 0.280 59 V C -0.082 175.895 176.094 -0.195 0.000 1.021 59 V CA -0.602 61.579 62.300 -0.197 0.000 0.847 59 V CB 1.709 33.473 31.823 -0.099 0.000 0.990 59 V HN 0.435 nan 8.190 nan 0.000 0.444 60 L N 5.600 126.733 121.223 -0.150 0.000 2.296 60 L HA 0.788 5.128 4.340 0.001 0.000 0.286 60 L C 0.148 176.984 176.870 -0.056 0.000 1.023 60 L CA -0.257 54.555 54.840 -0.045 0.000 0.812 60 L CB 1.398 43.481 42.059 0.039 0.000 1.223 60 L HN 0.701 nan 8.230 nan 0.000 0.421 61 A N 3.884 126.663 122.820 -0.069 0.000 2.341 61 A HA 0.243 4.564 4.320 0.001 0.000 0.326 61 A C -0.085 177.441 177.584 -0.098 0.000 1.402 61 A CA -0.554 51.419 52.037 -0.107 0.000 0.957 61 A CB -0.129 18.767 19.000 -0.173 0.000 1.151 61 A HN 0.706 nan 8.150 nan 0.000 0.533 62 D N 3.497 123.846 120.400 -0.086 0.000 2.608 62 D HA 0.343 4.984 4.640 0.001 0.000 0.224 62 D C 1.193 177.436 176.300 -0.094 0.000 1.123 62 D CA 0.569 54.515 54.000 -0.089 0.000 1.030 62 D CB 0.260 41.006 40.800 -0.090 0.000 1.093 62 D HN 0.493 nan 8.370 nan 0.000 0.497 63 A N 2.398 125.154 122.820 -0.107 0.000 2.123 63 A HA -0.018 4.302 4.320 0.001 0.000 0.214 63 A C 1.181 178.711 177.584 -0.090 0.000 1.152 63 A CA 0.119 52.094 52.037 -0.103 0.000 0.728 63 A CB -0.207 18.718 19.000 -0.125 0.000 0.814 63 A HN 0.534 nan 8.150 nan 0.000 0.464 64 K N -0.395 119.946 120.400 -0.098 0.000 3.156 64 K HA -0.168 4.152 4.320 0.001 0.000 0.266 64 K C -0.734 175.818 176.600 -0.080 0.000 0.966 64 K CA 0.471 56.703 56.287 -0.092 0.000 0.719 64 K CB -1.667 30.791 32.500 -0.071 0.000 1.333 64 K HN 0.636 nan 8.250 nan 0.000 0.468 65 I N 0.361 120.878 120.570 -0.087 0.000 2.821 65 I HA -0.189 3.982 4.170 0.001 0.000 0.294 65 I C 1.607 177.692 176.117 -0.053 0.000 1.210 65 I CA 0.728 61.987 61.300 -0.068 0.000 1.430 65 I CB 0.735 38.693 38.000 -0.070 0.000 1.356 65 I HN 0.445 nan 8.210 nan 0.000 0.563 66 A N 4.303 127.103 122.820 -0.033 0.000 2.108 66 A HA 0.175 4.495 4.320 0.001 0.000 0.206 66 A C 0.375 177.958 177.584 -0.002 0.000 1.212 66 A CA 0.525 52.553 52.037 -0.016 0.000 0.843 66 A CB 0.240 19.235 19.000 -0.010 0.000 0.902 66 A HN 0.734 nan 8.150 nan 0.000 0.477 67 D N -4.085 116.313 120.400 -0.005 0.000 2.692 67 D HA 0.468 5.108 4.640 0.001 0.000 0.290 67 D C -0.295 176.006 176.300 0.002 0.000 1.281 67 D CA 0.529 54.532 54.000 0.005 0.000 0.804 67 D CB 1.171 41.977 40.800 0.008 0.000 1.331 67 D HN 1.033 nan 8.370 nan 0.000 0.432 68 A N 0.178 123.003 122.820 0.009 0.000 2.739 68 A HA -0.050 4.270 4.320 0.001 0.000 0.296 68 A C 1.543 179.132 177.584 0.010 0.000 1.488 68 A CA 1.992 54.035 52.037 0.010 0.000 0.746 68 A CB -2.211 16.792 19.000 0.004 0.000 1.047 68 A HN 0.972 nan 8.150 nan 0.000 0.477 69 G N 0.829 109.638 108.800 0.015 0.000 2.529 69 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 69 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 69 G C 1.399 176.320 174.900 0.035 0.000 1.177 69 G CA 1.423 46.535 45.100 0.019 0.000 0.773 69 G HN 1.264 nan 8.290 nan 0.000 0.573 70 K N -0.000 120.428 120.400 0.047 0.000 2.217 70 K HA 0.197 4.517 4.320 0.001 0.000 0.202 70 K C 2.309 178.946 176.600 0.061 0.000 1.051 70 K CA 0.871 57.199 56.287 0.069 0.000 0.952 70 K CB -0.227 32.314 32.500 0.070 0.000 0.736 70 K HN 0.401 nan 8.250 nan 0.000 0.453 71 I N 1.392 121.983 120.570 0.036 0.000 2.235 71 I HA -0.199 3.971 4.170 0.001 0.000 0.241 71 I C 2.357 178.476 176.117 0.003 0.000 1.085 71 I CA 0.963 62.278 61.300 0.025 0.000 1.378 71 I CB -0.174 37.836 38.000 0.015 0.000 1.076 71 I HN 0.070 nan 8.210 nan 0.000 0.415 72 L N 0.447 121.662 121.223 -0.014 0.000 2.093 72 L HA -0.179 4.161 4.340 0.001 0.000 0.208 72 L C 2.831 179.648 176.870 -0.089 0.000 1.085 72 L CA 1.604 56.414 54.840 -0.050 0.000 0.755 72 L CB -0.491 41.536 42.059 -0.054 0.000 0.904 72 L HN 0.362 nan 8.230 nan 0.000 0.435 73 S N -0.334 115.331 115.700 -0.059 0.000 2.368 73 S HA -0.256 4.214 4.470 0.001 0.000 0.224 73 S C 2.073 176.623 174.600 -0.083 0.000 1.029 73 S CA 0.947 59.082 58.200 -0.107 0.000 0.988 73 S CB -0.460 62.789 63.200 0.081 0.000 0.838 73 S HN 0.351 nan 8.310 nan 0.000 0.462 74 R N 0.797 121.319 120.500 0.036 0.000 2.105 74 R HA 0.010 4.350 4.340 0.001 0.000 0.239 74 R C 2.396 178.653 176.300 -0.072 0.000 1.135 74 R CA 1.655 57.781 56.100 0.043 0.000 0.967 74 R CB -0.397 29.976 30.300 0.122 0.000 0.861 74 R HN 0.487 nan 8.270 nan 0.000 0.442 75 M N -0.709 118.844 119.600 -0.080 0.000 2.117 75 M HA -0.209 4.271 4.480 0.001 0.000 0.262 75 M C 2.460 178.663 176.300 -0.163 0.000 1.065 75 M CA 1.385 56.630 55.300 -0.091 0.000 1.114 75 M CB -0.118 32.437 32.600 -0.074 0.000 1.361 75 M HN 0.307 nan 8.290 nan 0.000 0.408 76 C N -0.444 118.694 119.300 -0.270 0.000 2.476 76 C HA -0.089 4.371 4.460 0.001 0.000 0.278 76 C C 2.483 177.217 174.990 -0.427 0.000 1.274 76 C CA 0.414 59.209 59.018 -0.373 0.000 1.713 76 C CB -1.023 26.404 27.740 -0.522 0.000 2.039 76 C HN 0.428 nan 8.230 nan 0.000 0.484 77 F N 1.227 120.946 119.950 -0.385 0.000 2.293 77 F HA -0.048 4.480 4.527 0.000 0.000 0.300 77 F C 2.381 177.795 175.800 -0.643 0.000 1.086 77 F CA 1.149 58.747 58.000 -0.669 0.000 1.375 77 F CB -0.856 37.358 39.000 -1.309 0.000 1.045 77 F HN 0.350 nan 8.300 nan 0.000 0.516 78 E N -0.410 119.616 120.200 -0.290 0.000 2.274 78 E HA -0.034 4.316 4.350 0.001 0.000 0.194 78 E C 1.891 178.487 176.600 -0.006 0.000 0.996 78 E CA 0.634 57.011 56.400 -0.037 0.000 0.840 78 E CB -0.109 29.611 29.700 0.033 0.000 0.772 78 E HN 0.288 nan 8.360 nan 0.000 0.491 79 A N 0.543 123.325 122.820 -0.063 0.000 2.307 79 A HA 0.072 4.393 4.320 0.001 0.000 0.218 79 A C 0.215 177.783 177.584 -0.026 0.000 1.228 79 A CA 0.152 52.164 52.037 -0.042 0.000 0.857 79 A CB -0.386 18.571 19.000 -0.071 0.000 0.897 79 A HN 0.388 nan 8.150 nan 0.000 0.495 80 N N -2.424 116.275 118.700 -0.002 0.000 2.882 80 N HA -0.154 4.586 4.740 0.001 0.000 0.249 80 N C 0.232 175.763 175.510 0.035 0.000 1.079 80 N CA 0.124 53.200 53.050 0.044 0.000 0.800 80 N CB -1.530 36.981 38.487 0.040 0.000 1.124 80 N HN 0.696 nan 8.380 nan 0.000 0.557 81 A N 0.107 122.919 122.820 -0.014 0.000 2.425 81 A HA 0.198 4.518 4.320 0.001 0.000 0.242 81 A C 0.955 178.629 177.584 0.151 0.000 1.077 81 A CA 0.284 52.300 52.037 -0.035 0.000 0.781 81 A CB 0.390 19.257 19.000 -0.222 0.000 1.020 81 A HN 0.230 nan 8.150 nan 0.000 0.494 82 D N -0.407 120.045 120.400 0.087 0.000 2.338 82 D HA 0.058 4.698 4.640 0.001 0.000 0.224 82 D C -0.351 176.248 176.300 0.498 0.000 0.967 82 D CA 1.036 55.126 54.000 0.150 0.000 0.896 82 D CB 0.171 40.831 40.800 -0.234 0.000 1.028 82 D HN 0.611 nan 8.370 nan 0.000 0.493 83 W N 1.012 122.392 121.300 0.134 0.000 2.950 83 W HA 0.486 5.146 4.660 0.000 0.000 0.340 83 W C -0.327 176.142 176.519 -0.084 0.000 1.139 83 W CA -1.299 56.105 57.345 0.098 0.000 1.188 83 W CB 0.737 30.216 29.460 0.031 0.000 1.426 83 W HN -0.367 nan 8.180 nan 0.000 0.531 84 V N -0.944 119.044 119.914 0.122 0.000 2.925 84 V HA 0.880 5.001 4.120 0.001 0.000 0.311 84 V C -0.242 175.810 176.094 -0.068 0.000 1.104 84 V CA -1.037 61.206 62.300 -0.095 0.000 0.954 84 V CB 1.218 32.848 31.823 -0.322 0.000 1.022 84 V HN 0.565 nan 8.190 nan 0.000 0.427 85 T N 0.471 114.962 114.554 -0.106 0.000 2.902 85 T HA 0.810 5.160 4.350 0.001 0.000 0.283 85 T C -0.508 174.101 174.700 -0.151 0.000 1.009 85 T CA -0.712 61.306 62.100 -0.138 0.000 1.051 85 T CB 1.590 70.376 68.868 -0.136 0.000 0.999 85 T HN 1.004 nan 8.240 nan 0.000 0.474 86 V N 3.468 123.265 119.914 -0.194 0.000 2.483 86 V HA 0.391 4.511 4.120 0.001 0.000 0.297 86 V C 0.054 176.013 176.094 -0.226 0.000 1.027 86 V CA -1.057 61.133 62.300 -0.184 0.000 0.855 86 V CB 1.423 33.132 31.823 -0.190 0.000 0.995 86 V HN 0.999 nan 8.190 nan 0.000 0.424 87 I N 5.627 126.104 120.570 -0.155 0.000 2.710 87 I HA 0.015 4.185 4.170 0.001 0.000 0.286 87 I C 1.755 177.780 176.117 -0.153 0.000 1.181 87 I CA 0.265 61.481 61.300 -0.140 0.000 1.430 87 I CB 0.871 38.831 38.000 -0.067 0.000 1.367 87 I HN 0.970 nan 8.210 nan 0.000 0.577 88 C N 4.556 123.746 119.300 -0.183 0.000 2.403 88 C HA -0.187 4.273 4.460 0.001 0.000 0.282 88 C C 2.579 177.675 174.990 0.177 0.000 1.297 88 C CA 0.719 59.677 59.018 -0.099 0.000 1.785 88 C CB -2.675 25.010 27.740 -0.091 0.000 1.963 88 C HN 0.939 nan 8.230 nan 0.000 0.507 89 C N 1.242 120.609 119.300 0.111 0.000 2.626 89 C HA 0.646 5.106 4.460 0.001 0.000 0.266 89 C C 1.635 176.692 174.990 0.111 0.000 1.317 89 C CA -0.699 58.401 59.018 0.136 0.000 1.716 89 C CB -2.241 25.568 27.740 0.116 0.000 1.819 89 C HN 0.786 nan 8.230 nan 0.000 0.578 90 A N 1.469 124.339 122.820 0.084 0.000 2.507 90 A HA 0.317 4.637 4.320 0.001 0.000 0.235 90 A C 0.081 177.728 177.584 0.104 0.000 1.070 90 A CA 0.274 52.351 52.037 0.066 0.000 0.768 90 A CB -0.091 18.924 19.000 0.025 0.000 1.011 90 A HN 0.684 nan 8.150 nan 0.000 0.502 91 D N -0.028 120.418 120.400 0.078 0.000 2.400 91 D HA 0.088 4.729 4.640 0.001 0.000 0.238 91 D C 1.102 177.466 176.300 0.106 0.000 1.157 91 D CA -0.067 53.981 54.000 0.081 0.000 0.889 91 D CB 0.328 41.162 40.800 0.057 0.000 1.199 91 D HN 0.360 nan 8.370 nan 0.000 0.436 92 I N 2.780 123.417 120.570 0.112 0.000 2.361 92 I HA -0.216 3.955 4.170 0.001 0.000 0.251 92 I C 1.428 177.607 176.117 0.103 0.000 1.133 92 I CA 1.338 62.720 61.300 0.137 0.000 1.413 92 I CB -0.399 37.664 38.000 0.105 0.000 1.073 92 I HN 0.452 nan 8.210 nan 0.000 0.424 93 N N -0.307 118.437 118.700 0.074 0.000 2.309 93 N HA -0.110 4.630 4.740 0.001 0.000 0.182 93 N C 1.680 177.223 175.510 0.055 0.000 1.018 93 N CA 1.660 54.745 53.050 0.059 0.000 0.876 93 N CB -0.291 38.224 38.487 0.046 0.000 0.972 93 N HN 0.412 nan 8.380 nan 0.000 0.434 94 T N 1.022 115.609 114.554 0.055 0.000 2.770 94 T HA 0.014 4.364 4.350 0.001 0.000 0.263 94 T C 2.072 176.794 174.700 0.036 0.000 1.039 94 T CA 1.147 63.271 62.100 0.040 0.000 1.142 94 T CB -0.182 68.705 68.868 0.032 0.000 0.868 94 T HN 0.289 nan 8.240 nan 0.000 0.435 95 A N 1.789 124.637 122.820 0.046 0.000 1.902 95 A HA -0.117 4.203 4.320 0.001 0.000 0.217 95 A C 2.254 179.865 177.584 0.045 0.000 1.181 95 A CA 1.507 53.559 52.037 0.025 0.000 0.623 95 A CB -0.416 18.614 19.000 0.051 0.000 0.818 95 A HN 0.423 nan 8.150 nan 0.000 0.443 96 K N -0.893 119.548 120.400 0.067 0.000 2.057 96 K HA -0.097 4.223 4.320 0.001 0.000 0.207 96 K C 2.148 178.781 176.600 0.055 0.000 1.049 96 K CA 1.093 57.418 56.287 0.063 0.000 0.931 96 K CB -0.433 32.105 32.500 0.064 0.000 0.714 96 K HN 0.474 nan 8.250 nan 0.000 0.440 97 G N 1.056 109.888 108.800 0.054 0.000 2.418 97 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 97 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 97 G C 1.608 176.552 174.900 0.075 0.000 1.158 97 G CA 0.933 46.068 45.100 0.058 0.000 0.771 97 G HN 0.352 nan 8.290 nan 0.000 0.545 98 A N 0.311 123.174 122.820 0.072 0.000 1.933 98 A HA 0.087 4.407 4.320 0.001 0.000 0.218 98 A C 2.330 179.996 177.584 0.136 0.000 1.175 98 A CA 1.593 53.695 52.037 0.108 0.000 0.628 98 A CB -0.390 18.649 19.000 0.065 0.000 0.814 98 A HN 0.405 nan 8.150 nan 0.000 0.444 99 L N 0.133 121.405 121.223 0.082 0.000 2.093 99 L HA -0.120 4.220 4.340 0.001 0.000 0.208 99 L C 1.895 178.795 176.870 0.049 0.000 1.085 99 L CA 2.584 57.460 54.840 0.061 0.000 0.755 99 L CB -0.623 41.459 42.059 0.039 0.000 0.904 99 L HN 0.460 nan 8.230 nan 0.000 0.435 100 D N -1.221 119.213 120.400 0.056 0.000 2.097 100 D HA -0.177 4.463 4.640 0.001 0.000 0.195 100 D C 2.130 178.464 176.300 0.057 0.000 0.989 100 D CA 1.579 55.606 54.000 0.045 0.000 0.827 100 D CB 0.043 40.871 40.800 0.047 0.000 0.966 100 D HN 0.193 nan 8.370 nan 0.000 0.456 101 V N 0.737 120.714 119.914 0.106 0.000 2.343 101 V HA -0.198 3.922 4.120 0.001 0.000 0.247 101 V C 2.570 178.725 176.094 0.103 0.000 1.051 101 V CA 1.705 64.111 62.300 0.176 0.000 1.036 101 V CB -0.981 31.001 31.823 0.265 0.000 0.654 101 V HN 0.315 nan 8.190 nan 0.000 0.451 102 A N -0.154 122.648 122.820 -0.030 0.000 1.940 102 A HA -0.270 4.051 4.320 0.001 0.000 0.219 102 A C 2.287 179.712 177.584 -0.265 0.000 1.176 102 A CA 2.072 53.829 52.037 -0.467 0.000 0.631 102 A CB -0.470 18.455 19.000 -0.125 0.000 0.814 102 A HN 0.562 nan 8.150 nan 0.000 0.446 103 K N -0.459 119.885 120.400 -0.093 0.000 2.147 103 K HA -0.146 4.174 4.320 0.001 0.000 0.205 103 K C 1.843 178.394 176.600 -0.082 0.000 1.049 103 K CA 1.446 57.693 56.287 -0.067 0.000 0.936 103 K CB -0.155 32.325 32.500 -0.034 0.000 0.722 103 K HN 0.627 nan 8.250 nan 0.000 0.446 104 E N -0.356 119.797 120.200 -0.079 0.000 2.204 104 E HA -0.131 4.220 4.350 0.001 0.000 0.195 104 E C 0.883 177.264 176.600 -0.366 0.000 0.990 104 E CA 0.936 57.217 56.400 -0.199 0.000 0.821 104 E CB 0.066 29.635 29.700 -0.218 0.000 0.750 104 E HN 0.259 nan 8.360 nan 0.000 0.477 105 F N -0.007 119.796 119.950 -0.245 0.000 2.653 105 F HA 0.227 4.754 4.527 0.000 0.000 0.304 105 F C 0.430 176.110 175.800 -0.199 0.000 1.092 105 F CA -0.279 57.584 58.000 -0.228 0.000 1.279 105 F CB 0.368 39.166 39.000 -0.336 0.000 1.044 105 F HN -0.169 nan 8.300 nan 0.000 0.564 106 N N 0.511 119.184 118.700 -0.044 0.000 2.741 106 N HA -0.142 4.598 4.740 0.001 0.000 0.250 106 N C 0.487 176.004 175.510 0.013 0.000 1.115 106 N CA 0.822 53.863 53.050 -0.014 0.000 0.724 106 N CB -1.204 37.292 38.487 0.014 0.000 1.090 106 N HN 0.502 nan 8.380 nan 0.000 0.558 107 G N -0.808 107.930 108.800 -0.103 0.000 2.702 107 G HA2 0.550 4.510 3.960 0.001 0.000 0.254 107 G HA3 0.550 4.510 3.960 0.001 0.000 0.254 107 G C -0.637 174.327 174.900 0.107 0.000 1.380 107 G CA 0.196 45.316 45.100 0.033 0.000 1.042 107 G HN 0.183 nan 8.290 nan 0.000 0.557 108 D N -2.684 117.896 120.400 0.301 0.000 2.599 108 D HA 0.518 5.158 4.640 0.001 0.000 0.252 108 D C -1.134 175.218 176.300 0.086 0.000 1.232 108 D CA -0.301 53.743 54.000 0.074 0.000 0.819 108 D CB 2.229 42.927 40.800 -0.169 0.000 1.401 108 D HN 0.236 nan 8.370 nan 0.000 0.429 109 V N 1.845 121.729 119.914 -0.050 0.000 2.628 109 V HA 0.517 4.638 4.120 0.001 0.000 0.306 109 V C -0.400 175.563 176.094 -0.218 0.000 1.045 109 V CA -0.573 61.687 62.300 -0.067 0.000 0.905 109 V CB 1.803 33.611 31.823 -0.025 0.000 0.997 109 V HN 0.466 nan 8.190 nan 0.000 0.436 110 Q N 3.447 123.106 119.800 -0.235 0.000 2.353 110 Q HA 0.562 4.902 4.340 0.001 0.000 0.268 110 Q C -1.337 174.435 176.000 -0.379 0.000 1.045 110 Q CA -0.837 54.774 55.803 -0.321 0.000 0.811 110 Q CB 2.791 31.358 28.738 -0.284 0.000 1.305 110 Q HN 0.477 nan 8.270 nan 0.000 0.447 111 I N 2.349 122.592 120.570 -0.546 0.000 2.312 111 I HA 0.136 4.306 4.170 0.001 0.000 0.291 111 I C 0.283 176.028 176.117 -0.619 0.000 1.031 111 I CA -0.295 60.560 61.300 -0.742 0.000 1.293 111 I CB 1.031 38.229 38.000 -1.336 0.000 1.403 111 I HN 0.517 nan 8.210 nan 0.000 0.484 112 E N 7.048 126.971 120.200 -0.462 0.000 2.104 112 E HA 0.169 4.519 4.350 0.001 0.000 0.278 112 E C -0.130 176.249 176.600 -0.369 0.000 1.127 112 E CA -0.262 55.939 56.400 -0.331 0.000 0.897 112 E CB 0.759 30.333 29.700 -0.210 0.000 1.043 112 E HN 0.425 nan 8.360 nan 0.000 0.410 113 L N 3.911 124.883 121.223 -0.419 0.000 2.583 113 L HA 0.139 4.479 4.340 0.001 0.000 0.239 113 L C 0.397 177.137 176.870 -0.216 0.000 1.347 113 L CA -0.004 54.527 54.840 -0.516 0.000 1.246 113 L CB -0.171 41.385 42.059 -0.840 0.000 1.496 113 L HN 0.097 nan 8.230 nan 0.000 0.413 114 T N 1.355 115.854 114.554 -0.091 0.000 2.753 114 T HA 0.612 4.962 4.350 0.001 0.000 0.297 114 T C 0.626 175.334 174.700 0.013 0.000 0.981 114 T CA 0.381 62.472 62.100 -0.016 0.000 0.956 114 T CB 1.440 70.358 68.868 0.084 0.000 0.936 114 T HN 0.822 nan 8.240 nan 0.000 0.463 115 G N 3.129 111.935 108.800 0.011 0.000 2.482 115 G HA2 -0.185 3.775 3.960 0.001 0.000 0.214 115 G HA3 -0.185 3.775 3.960 0.001 0.000 0.214 115 G C -0.949 174.063 174.900 0.187 0.000 1.271 115 G CA -0.844 44.300 45.100 0.072 0.000 0.944 115 G HN 0.683 nan 8.290 nan 0.000 0.568 116 Y N 2.972 123.297 120.300 0.042 0.000 2.377 116 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 116 Y C 0.709 176.693 175.900 0.140 0.000 1.108 116 Y CA 0.372 58.474 58.100 0.003 0.000 1.308 116 Y CB 0.352 38.792 38.460 -0.033 0.000 1.216 116 Y HN 0.860 nan 8.280 nan 0.000 0.518 117 W N 4.362 125.205 121.300 -0.761 0.000 3.005 117 W HA 0.547 5.207 4.660 0.000 0.000 0.343 117 W C -1.864 174.194 176.519 -0.769 0.000 1.243 117 W CA -0.555 56.412 57.345 -0.631 0.000 1.186 117 W CB 0.618 29.943 29.460 -0.225 0.000 1.453 117 W HN 0.695 nan 8.180 nan 0.000 0.575 118 T N -3.052 111.273 114.554 -0.380 0.000 2.907 118 T HA 0.404 4.755 4.350 0.001 0.000 0.290 118 T C -0.210 174.333 174.700 -0.262 0.000 1.066 118 T CA -0.478 61.327 62.100 -0.493 0.000 1.012 118 T CB 2.139 70.838 68.868 -0.283 0.000 1.184 118 T HN 0.541 nan 8.240 nan 0.000 0.522 119 W N 0.323 121.604 121.300 -0.032 0.000 2.519 119 W HA 0.125 4.785 4.660 0.001 0.000 0.266 119 W C 2.077 178.584 176.519 -0.019 0.000 1.253 119 W CA 0.385 57.779 57.345 0.081 0.000 1.274 119 W CB -0.192 29.300 29.460 0.053 0.000 1.114 119 W HN 0.788 nan 8.180 nan 0.000 0.596 120 E N 0.199 120.451 120.200 0.087 0.000 2.072 120 E HA -0.209 4.141 4.350 0.001 0.000 0.191 120 E C 1.931 178.427 176.600 -0.174 0.000 0.985 120 E CA 1.326 57.720 56.400 -0.009 0.000 0.801 120 E CB -0.566 29.122 29.700 -0.019 0.000 0.750 120 E HN 0.356 nan 8.360 nan 0.000 0.452 121 Q N 0.027 119.628 119.800 -0.332 0.000 2.084 121 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 121 Q C 2.253 177.461 176.000 -1.320 0.000 0.978 121 Q CA 1.326 56.677 55.803 -0.754 0.000 0.844 121 Q CB -0.238 28.054 28.738 -0.742 0.000 0.898 121 Q HN 0.322 nan 8.270 nan 0.000 0.426 122 A N 0.761 123.046 122.820 -0.892 0.000 1.940 122 A HA -0.292 4.029 4.320 0.001 0.000 0.219 122 A C 2.025 179.643 177.584 0.056 0.000 1.176 122 A CA 1.834 53.651 52.037 -0.366 0.000 0.631 122 A CB -0.532 18.631 19.000 0.271 0.000 0.814 122 A HN 0.264 nan 8.150 nan 0.000 0.446 123 Q N -0.134 119.670 119.800 0.007 0.000 2.119 123 Q HA -0.155 4.185 4.340 0.001 0.000 0.201 123 Q C 2.120 178.117 176.000 -0.005 0.000 0.972 123 Q CA 2.077 57.909 55.803 0.049 0.000 0.847 123 Q CB -0.432 28.329 28.738 0.038 0.000 0.903 123 Q HN 0.771 nan 8.270 nan 0.000 0.433 124 Q N -1.243 118.475 119.800 -0.138 0.000 2.084 124 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 124 Q C 1.708 177.740 176.000 0.052 0.000 0.978 124 Q CA 1.399 57.144 55.803 -0.097 0.000 0.844 124 Q CB -0.292 28.333 28.738 -0.189 0.000 0.898 124 Q HN 0.507 nan 8.270 nan 0.000 0.426 125 W N 1.031 122.417 121.300 0.143 0.000 2.363 125 W HA -0.090 4.570 4.660 0.000 0.000 0.296 125 W C 2.125 178.766 176.519 0.204 0.000 1.212 125 W CA 0.505 57.953 57.345 0.171 0.000 1.260 125 W CB -0.641 28.931 29.460 0.186 0.000 1.131 125 W HN 0.159 nan 8.180 nan 0.000 0.530 126 R N 0.606 121.333 120.500 0.379 0.000 2.070 126 R HA -0.117 4.223 4.340 0.001 0.000 0.233 126 R C 1.534 177.866 176.300 0.054 0.000 1.137 126 R CA 1.528 57.668 56.100 0.067 0.000 0.945 126 R CB -1.254 28.962 30.300 -0.140 0.000 0.845 126 R HN 0.170 nan 8.270 nan 0.000 0.430 127 D N 0.546 120.981 120.400 0.059 0.000 2.221 127 D HA -0.113 4.527 4.640 0.001 0.000 0.204 127 D C 1.557 177.892 176.300 0.058 0.000 0.982 127 D CA 1.341 55.364 54.000 0.039 0.000 0.857 127 D CB -0.104 40.713 40.800 0.029 0.000 0.934 127 D HN 0.219 nan 8.370 nan 0.000 0.475 128 A N -0.234 122.648 122.820 0.104 0.000 2.119 128 A HA 0.324 4.644 4.320 0.001 0.000 0.216 128 A C 1.875 179.510 177.584 0.085 0.000 1.152 128 A CA 1.450 53.549 52.037 0.104 0.000 0.708 128 A CB -0.060 19.032 19.000 0.155 0.000 0.805 128 A HN 0.298 nan 8.150 nan 0.000 0.460 129 G N -1.483 107.369 108.800 0.087 0.000 2.163 129 G HA2 -0.140 3.820 3.960 0.001 0.000 0.213 129 G HA3 -0.140 3.820 3.960 0.001 0.000 0.213 129 G C -0.040 174.903 174.900 0.071 0.000 0.991 129 G CA -0.066 45.067 45.100 0.054 0.000 0.653 129 G HN 0.257 nan 8.290 nan 0.000 0.518 130 I N 1.769 122.426 120.570 0.145 0.000 2.533 130 I HA 0.386 4.556 4.170 0.001 0.000 0.284 130 I C 1.585 177.844 176.117 0.235 0.000 1.109 130 I CA 1.091 62.482 61.300 0.152 0.000 1.412 130 I CB 0.826 38.929 38.000 0.171 0.000 1.396 130 I HN 0.167 nan 8.210 nan 0.000 0.543 131 G N 6.185 115.047 108.800 0.104 0.000 3.324 131 G HA2 0.165 4.125 3.960 0.001 0.000 0.251 131 G HA3 0.165 4.125 3.960 0.001 0.000 0.251 131 G C 0.425 175.383 174.900 0.097 0.000 1.072 131 G CA -0.071 45.095 45.100 0.109 0.000 0.787 131 G HN 0.596 nan 8.290 nan 0.000 0.537 132 Q N 0.022 119.809 119.800 -0.023 0.000 2.359 132 Q HA 0.557 4.897 4.340 0.001 0.000 0.274 132 Q C -1.308 174.465 176.000 -0.378 0.000 1.074 132 Q CA -0.855 54.826 55.803 -0.203 0.000 0.810 132 Q CB 3.402 31.925 28.738 -0.358 0.000 1.342 132 Q HN 0.148 nan 8.270 nan 0.000 0.427 133 V N -1.661 118.009 119.914 -0.407 0.000 2.925 133 V HA 0.719 4.839 4.120 0.001 0.000 0.311 133 V C -0.827 175.070 176.094 -0.329 0.000 1.104 133 V CA -0.856 61.121 62.300 -0.538 0.000 0.954 133 V CB 2.049 33.412 31.823 -0.766 0.000 1.022 133 V HN 0.485 nan 8.190 nan 0.000 0.427 134 V N 3.751 123.472 119.914 -0.322 0.000 2.326 134 V HA 0.317 4.437 4.120 0.001 0.000 0.281 134 V C -0.738 175.290 176.094 -0.111 0.000 1.015 134 V CA -0.419 61.775 62.300 -0.177 0.000 0.823 134 V CB 0.964 32.682 31.823 -0.175 0.000 1.009 134 V HN 0.899 nan 8.190 nan 0.000 0.436 135 Y N 5.384 125.634 120.300 -0.084 0.000 2.584 135 Y HA 0.270 4.820 4.550 0.001 0.000 0.351 135 Y C 0.362 176.390 175.900 0.212 0.000 1.030 135 Y CA 0.105 58.234 58.100 0.047 0.000 1.332 135 Y CB 0.004 38.541 38.460 0.130 0.000 1.148 135 Y HN 0.708 nan 8.280 nan 0.000 0.528 136 H N 6.962 125.926 119.070 -0.177 0.000 2.505 136 H HA 0.368 4.924 4.556 0.000 0.000 0.338 136 H C -0.620 174.627 175.328 -0.135 0.000 1.057 136 H CA -1.211 54.815 56.048 -0.037 0.000 1.202 136 H CB 0.786 30.505 29.762 -0.072 0.000 1.466 136 H HN 0.686 nan 8.280 nan 0.000 0.499 137 R N 4.344 124.742 120.500 -0.169 0.000 2.210 137 R HA 0.061 4.402 4.340 0.001 0.000 0.338 137 R C -0.378 175.518 176.300 -0.672 0.000 1.062 137 R CA -0.253 55.533 56.100 -0.523 0.000 0.902 137 R CB 0.573 30.339 30.300 -0.891 0.000 1.050 137 R HN 0.582 nan 8.270 nan 0.000 0.461 138 S N 3.166 118.452 115.700 -0.690 0.000 2.593 138 S HA -0.093 4.378 4.470 0.001 0.000 0.300 138 S C 1.416 175.862 174.600 -0.256 0.000 1.267 138 S CA 0.095 57.961 58.200 -0.556 0.000 1.065 138 S CB 0.614 63.634 63.200 -0.300 0.000 0.807 138 S HN 0.842 nan 8.310 nan 0.000 0.499 139 R N 3.271 123.714 120.500 -0.095 0.000 2.091 139 R HA -0.122 4.218 4.340 0.001 0.000 0.238 139 R C 1.187 177.475 176.300 -0.020 0.000 1.136 139 R CA 2.199 58.307 56.100 0.013 0.000 0.959 139 R CB -0.307 30.040 30.300 0.079 0.000 0.856 139 R HN 0.738 nan 8.270 nan 0.000 0.437 140 D N 0.064 120.444 120.400 -0.035 0.000 2.178 140 D HA -0.112 4.528 4.640 0.001 0.000 0.202 140 D C 1.665 177.936 176.300 -0.049 0.000 0.974 140 D CA 1.336 55.317 54.000 -0.032 0.000 0.841 140 D CB -0.093 40.689 40.800 -0.030 0.000 0.953 140 D HN 0.430 nan 8.370 nan 0.000 0.478 141 A N 1.001 123.772 122.820 -0.083 0.000 1.873 141 A HA -0.212 4.108 4.320 0.001 0.000 0.215 141 A C 2.168 179.703 177.584 -0.082 0.000 1.186 141 A CA 1.648 53.629 52.037 -0.093 0.000 0.616 141 A CB -0.688 18.228 19.000 -0.141 0.000 0.823 141 A HN 0.238 nan 8.150 nan 0.000 0.442 142 Q N -0.180 119.568 119.800 -0.088 0.000 2.061 142 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 142 Q C 2.052 178.041 176.000 -0.018 0.000 0.984 142 Q CA 1.996 57.765 55.803 -0.056 0.000 0.846 142 Q CB -0.412 28.312 28.738 -0.024 0.000 0.902 142 Q HN 0.549 nan 8.270 nan 0.000 0.421 143 A N 0.305 123.119 122.820 -0.011 0.000 2.125 143 A HA 0.030 4.350 4.320 0.001 0.000 0.219 143 A C 1.933 179.514 177.584 -0.006 0.000 1.156 143 A CA 1.315 53.352 52.037 0.000 0.000 0.671 143 A CB -0.513 18.488 19.000 0.002 0.000 0.794 143 A HN 0.531 nan 8.150 nan 0.000 0.459 144 A N -1.734 121.075 122.820 -0.017 0.000 2.337 144 A HA 0.457 4.777 4.320 0.001 0.000 0.227 144 A C 1.548 179.123 177.584 -0.015 0.000 1.259 144 A CA 0.928 52.954 52.037 -0.017 0.000 0.870 144 A CB -0.915 18.069 19.000 -0.026 0.000 0.927 144 A HN 1.775 nan 8.150 nan 0.000 0.497 145 G N -1.484 107.310 108.800 -0.010 0.000 2.157 145 G HA2 -0.192 3.768 3.960 0.001 0.000 0.239 145 G HA3 -0.192 3.768 3.960 0.001 0.000 0.239 145 G C 0.110 175.004 174.900 -0.010 0.000 0.982 145 G CA 0.047 45.146 45.100 -0.003 0.000 0.650 145 G HN 0.773 nan 8.290 nan 0.000 0.527 146 V N 1.139 121.033 119.914 -0.034 0.000 2.455 146 V HA 0.678 4.798 4.120 0.001 0.000 0.273 146 V C 0.863 176.914 176.094 -0.072 0.000 1.045 146 V CA 0.280 62.547 62.300 -0.057 0.000 0.976 146 V CB 0.966 32.732 31.823 -0.094 0.000 0.993 146 V HN 1.033 nan 8.190 nan 0.000 0.475 147 A N 4.718 127.517 122.820 -0.034 0.000 2.309 147 A HA 0.805 5.126 4.320 0.001 0.000 0.317 147 A C -0.989 176.598 177.584 0.005 0.000 1.134 147 A CA -0.786 51.257 52.037 0.011 0.000 0.866 147 A CB 0.664 19.721 19.000 0.094 0.000 1.329 147 A HN 0.758 nan 8.150 nan 0.000 0.477 148 W N -0.465 120.909 121.300 0.123 0.000 2.202 148 W HA 0.495 5.155 4.660 0.001 0.000 0.332 148 W C 0.768 177.343 176.519 0.093 0.000 1.263 148 W CA 1.453 58.889 57.345 0.151 0.000 1.223 148 W CB 0.996 30.565 29.460 0.181 0.000 1.128 148 W HN 0.967 nan 8.180 nan 0.000 0.573 149 G N 0.410 109.418 108.800 0.347 0.000 2.645 149 G HA2 0.143 4.104 3.960 0.001 0.000 0.292 149 G HA3 0.143 4.104 3.960 0.001 0.000 0.292 149 G C 0.044 175.051 174.900 0.178 0.000 1.415 149 G CA -0.577 44.644 45.100 0.202 0.000 0.785 149 G HN 0.294 nan 8.290 nan 0.000 0.483 150 E N -0.127 120.143 120.200 0.116 0.000 2.130 150 E HA -0.201 4.150 4.350 0.001 0.000 0.196 150 E C 2.763 179.442 176.600 0.132 0.000 0.998 150 E CA 1.594 58.054 56.400 0.099 0.000 0.806 150 E CB -0.421 29.320 29.700 0.069 0.000 0.738 150 E HN 0.524 nan 8.360 nan 0.000 0.459 151 A N 1.773 124.682 122.820 0.149 0.000 1.908 151 A HA -0.225 4.095 4.320 0.001 0.000 0.218 151 A C 1.860 179.590 177.584 0.243 0.000 1.181 151 A CA 1.937 54.081 52.037 0.179 0.000 0.627 151 A CB -0.386 18.713 19.000 0.165 0.000 0.818 151 A HN 0.152 nan 8.150 nan 0.000 0.445 152 D N 0.140 120.708 120.400 0.280 0.000 2.097 152 D HA -0.123 4.517 4.640 0.001 0.000 0.197 152 D C 1.984 178.367 176.300 0.138 0.000 0.984 152 D CA 1.196 55.377 54.000 0.303 0.000 0.826 152 D CB -0.335 40.793 40.800 0.547 0.000 0.973 152 D HN 0.346 nan 8.370 nan 0.000 0.460 153 I N 1.544 122.226 120.570 0.187 0.000 2.163 153 I HA -0.212 3.958 4.170 0.001 0.000 0.243 153 I C 2.421 178.619 176.117 0.135 0.000 1.085 153 I CA 1.203 62.593 61.300 0.150 0.000 1.347 153 I CB -1.596 36.458 38.000 0.089 0.000 1.044 153 I HN -0.016 nan 8.210 nan 0.000 0.408 154 T N 1.425 116.063 114.554 0.141 0.000 2.708 154 T HA -0.128 4.222 4.350 0.001 0.000 0.266 154 T C 2.074 176.897 174.700 0.204 0.000 1.037 154 T CA 1.748 63.932 62.100 0.140 0.000 1.146 154 T CB -0.340 68.603 68.868 0.125 0.000 0.865 154 T HN 0.475 nan 8.240 nan 0.000 0.435 155 A N 1.042 124.048 122.820 0.311 0.000 1.902 155 A HA -0.031 4.289 4.320 0.001 0.000 0.217 155 A C 2.300 180.164 177.584 0.467 0.000 1.181 155 A CA 1.270 53.658 52.037 0.585 0.000 0.623 155 A CB -0.813 18.632 19.000 0.743 0.000 0.818 155 A HN 0.530 nan 8.150 nan 0.000 0.443 156 I N -0.544 120.114 120.570 0.147 0.000 2.226 156 I HA -0.294 3.877 4.170 0.001 0.000 0.245 156 I C 2.495 178.719 176.117 0.177 0.000 1.100 156 I CA 1.667 63.015 61.300 0.081 0.000 1.374 156 I CB -0.284 37.690 38.000 -0.044 0.000 1.057 156 I HN 0.318 nan 8.210 nan 0.000 0.413 157 K N 0.268 120.769 120.400 0.168 0.000 2.057 157 K HA -0.199 4.122 4.320 0.001 0.000 0.207 157 K C 2.278 178.968 176.600 0.151 0.000 1.049 157 K CA 1.168 57.542 56.287 0.145 0.000 0.931 157 K CB -0.218 32.350 32.500 0.112 0.000 0.714 157 K HN 0.214 nan 8.250 nan 0.000 0.440 158 R N 1.294 121.896 120.500 0.170 0.000 2.073 158 R HA -0.108 4.232 4.340 0.001 0.000 0.234 158 R C 2.253 178.712 176.300 0.266 0.000 1.134 158 R CA 1.168 57.339 56.100 0.118 0.000 0.952 158 R CB -0.253 30.009 30.300 -0.063 0.000 0.850 158 R HN 0.113 nan 8.270 nan 0.000 0.433 159 L N -0.025 121.476 121.223 0.463 0.000 2.046 159 L HA -0.187 4.153 4.340 0.001 0.000 0.208 159 L C 2.686 179.794 176.870 0.397 0.000 1.077 159 L CA 1.512 56.687 54.840 0.558 0.000 0.747 159 L CB -0.469 41.883 42.059 0.487 0.000 0.896 159 L HN 0.287 nan 8.230 nan 0.000 0.432 160 S N -0.344 115.509 115.700 0.257 0.000 2.356 160 S HA -0.203 4.268 4.470 0.001 0.000 0.223 160 S C 1.617 176.284 174.600 0.112 0.000 1.032 160 S CA 1.552 59.852 58.200 0.167 0.000 1.005 160 S CB -0.215 63.063 63.200 0.130 0.000 0.867 160 S HN 0.408 nan 8.310 nan 0.000 0.449 161 D N 0.939 121.400 120.400 0.102 0.000 2.263 161 D HA -0.046 4.595 4.640 0.001 0.000 0.208 161 D C 1.685 177.998 176.300 0.023 0.000 0.971 161 D CA 0.888 54.918 54.000 0.051 0.000 0.867 161 D CB -0.266 40.556 40.800 0.036 0.000 0.929 161 D HN 0.490 nan 8.370 nan 0.000 0.492 162 M N -1.069 118.561 119.600 0.050 0.000 2.562 162 M HA 0.064 4.544 4.480 0.001 0.000 0.257 162 M C 1.316 177.494 176.300 -0.204 0.000 1.099 162 M CA 0.989 56.264 55.300 -0.041 0.000 1.099 162 M CB 0.474 33.105 32.600 0.052 0.000 1.427 162 M HN 0.171 nan 8.290 nan 0.000 0.489 163 G N -0.059 108.658 108.800 -0.138 0.000 2.184 163 G HA2 -0.199 3.762 3.960 0.001 0.000 0.206 163 G HA3 -0.199 3.762 3.960 0.001 0.000 0.206 163 G C 0.003 174.799 174.900 -0.174 0.000 0.995 163 G CA -0.727 44.266 45.100 -0.179 0.000 0.651 163 G HN 0.361 nan 8.290 nan 0.000 0.511 164 F N 1.434 121.388 119.950 0.007 0.000 2.410 164 F HA 0.495 5.022 4.527 0.000 0.000 0.334 164 F C 1.182 176.933 175.800 -0.083 0.000 1.134 164 F CA -0.228 57.750 58.000 -0.036 0.000 1.227 164 F CB 0.814 39.815 39.000 0.001 0.000 1.194 164 F HN -0.215 nan 8.300 nan 0.000 0.571 165 K N 2.305 122.738 120.400 0.055 0.000 2.262 165 K HA 0.415 4.735 4.320 0.001 0.000 0.282 165 K C -1.089 175.480 176.600 -0.052 0.000 1.066 165 K CA -0.489 55.719 56.287 -0.130 0.000 0.901 165 K CB 1.317 33.505 32.500 -0.519 0.000 1.089 165 K HN 0.293 nan 8.250 nan 0.000 0.476 166 V N 2.783 122.691 119.914 -0.009 0.000 2.439 166 V HA 0.219 4.340 4.120 0.001 0.000 0.282 166 V C 0.207 176.238 176.094 -0.106 0.000 1.039 166 V CA -0.659 61.618 62.300 -0.038 0.000 0.913 166 V CB 1.582 33.405 31.823 -0.000 0.000 0.983 166 V HN 0.700 nan 8.190 nan 0.000 0.460 167 T N 4.219 118.701 114.554 -0.119 0.000 2.794 167 T HA 0.567 4.917 4.350 0.001 0.000 0.280 167 T C -0.337 174.268 174.700 -0.159 0.000 0.987 167 T CA -0.293 61.700 62.100 -0.179 0.000 0.993 167 T CB 1.570 70.370 68.868 -0.114 0.000 0.939 167 T HN 0.391 nan 8.240 nan 0.000 0.449 168 V N 3.185 122.916 119.914 -0.305 0.000 2.459 168 V HA 0.802 4.922 4.120 0.001 0.000 0.295 168 V C 0.327 176.421 176.094 0.000 0.000 1.029 168 V CA -0.430 61.757 62.300 -0.188 0.000 0.874 168 V CB 1.765 33.188 31.823 -0.667 0.000 0.985 168 V HN 0.989 nan 8.190 nan 0.000 0.438 169 T N 2.149 116.865 114.554 0.271 0.000 2.821 169 T HA 0.732 5.082 4.350 0.001 0.000 0.306 169 T C -0.482 174.615 174.700 0.661 0.000 1.313 169 T CA 0.212 62.498 62.100 0.309 0.000 1.012 169 T CB 1.827 70.737 68.868 0.070 0.000 1.298 169 T HN 1.733 nan 8.240 nan 0.000 0.502 170 G N 0.687 109.823 108.800 0.559 0.000 2.314 170 G HA2 0.436 4.396 3.960 0.001 0.000 0.286 170 G HA3 0.436 4.396 3.960 0.001 0.000 0.286 170 G C 0.779 176.012 174.900 0.553 0.000 1.270 170 G CA 0.418 45.885 45.100 0.613 0.000 1.277 170 G HN 1.954 nan 8.290 nan 0.000 0.635 171 G N -0.106 108.911 108.800 0.361 0.000 2.356 171 G HA2 -0.189 3.771 3.960 0.001 0.000 0.296 171 G HA3 -0.189 3.771 3.960 0.001 0.000 0.296 171 G C 0.616 175.750 174.900 0.391 0.000 1.022 171 G CA 0.616 45.903 45.100 0.311 0.000 0.961 171 G HN 1.414 nan 8.290 nan 0.000 0.510 172 L N -0.083 121.361 121.223 0.369 0.000 2.410 172 L HA 0.516 4.857 4.340 0.001 0.000 0.273 172 L C 0.917 177.985 176.870 0.330 0.000 1.152 172 L CA 0.215 55.252 54.840 0.328 0.000 0.855 172 L CB 1.054 43.266 42.059 0.255 0.000 1.129 172 L HN 0.428 nan 8.230 nan 0.000 0.463 173 A N 2.689 125.670 122.820 0.268 0.000 2.356 173 A HA 0.423 4.743 4.320 0.001 0.000 0.323 173 A C 0.452 178.051 177.584 0.024 0.000 1.119 173 A CA -0.679 51.485 52.037 0.211 0.000 0.790 173 A CB 1.246 20.326 19.000 0.134 0.000 1.273 173 A HN 0.710 nan 8.150 nan 0.000 0.452 174 L N 0.521 121.593 121.223 -0.251 0.000 2.151 174 L HA -0.210 4.131 4.340 0.001 0.000 0.215 174 L C 1.752 178.453 176.870 -0.283 0.000 1.084 174 L CA 2.546 57.034 54.840 -0.586 0.000 0.764 174 L CB -0.436 41.287 42.059 -0.561 0.000 0.891 174 L HN 0.850 nan 8.230 nan 0.000 0.435 175 E N -0.827 119.290 120.200 -0.138 0.000 2.427 175 E HA -0.095 4.255 4.350 0.001 0.000 0.196 175 E C 1.533 178.096 176.600 -0.062 0.000 1.028 175 E CA 0.769 57.118 56.400 -0.086 0.000 0.864 175 E CB -0.249 29.425 29.700 -0.043 0.000 0.813 175 E HN 0.535 nan 8.360 nan 0.000 0.514 176 D N 0.003 120.380 120.400 -0.039 0.000 2.347 176 D HA 0.007 4.648 4.640 0.001 0.000 0.213 176 D C 1.709 178.006 176.300 -0.004 0.000 0.985 176 D CA 0.216 54.197 54.000 -0.032 0.000 0.879 176 D CB 0.136 40.939 40.800 0.004 0.000 0.919 176 D HN 0.221 nan 8.370 nan 0.000 0.526 177 L N 0.974 122.190 121.223 -0.012 0.000 2.012 177 L HA -0.156 4.185 4.340 0.001 0.000 0.210 177 L C -0.369 176.579 176.870 0.131 0.000 1.073 177 L CA 1.494 56.372 54.840 0.063 0.000 0.748 177 L CB -1.781 40.235 42.059 -0.072 0.000 0.891 177 L HN 0.016 nan 8.230 nan 0.000 0.431 178 P HA -0.206 nan 4.420 nan 0.000 0.217 178 P C 1.900 179.120 177.300 -0.134 0.000 1.148 178 P CA 1.352 64.403 63.100 -0.082 0.000 0.828 178 P CB 0.004 31.646 31.700 -0.096 0.000 0.783 179 L N -2.692 118.371 121.223 -0.268 0.000 2.187 179 L HA -0.158 4.182 4.340 0.001 0.000 0.213 179 L C 1.402 177.944 176.870 -0.548 0.000 1.100 179 L CA 1.404 55.941 54.840 -0.504 0.000 0.765 179 L CB -0.724 40.828 42.059 -0.846 0.000 0.904 179 L HN -0.000 nan 8.230 nan 0.000 0.437 180 F N -0.735 119.302 119.950 0.144 0.000 2.639 180 F HA 0.192 4.720 4.527 0.001 0.000 0.300 180 F C 1.120 177.099 175.800 0.298 0.000 1.109 180 F CA -0.525 57.641 58.000 0.276 0.000 1.335 180 F CB -0.212 39.075 39.000 0.477 0.000 1.014 180 F HN -0.142 nan 8.300 nan 0.000 0.537 181 K N 0.657 121.107 120.400 0.085 0.000 2.382 181 K HA 0.366 4.686 4.320 0.001 0.000 0.275 181 K C 1.328 177.865 176.600 -0.104 0.000 1.009 181 K CA 1.094 57.227 56.287 -0.257 0.000 0.970 181 K CB 0.438 32.742 32.500 -0.327 0.000 0.934 181 K HN 0.392 nan 8.250 nan 0.000 0.479 182 G N 3.439 112.133 108.800 -0.177 0.000 2.284 182 G HA2 -0.250 3.711 3.960 0.001 0.000 0.230 182 G HA3 -0.250 3.711 3.960 0.001 0.000 0.230 182 G C 0.142 175.125 174.900 0.139 0.000 1.021 182 G CA 0.118 45.204 45.100 -0.024 0.000 0.619 182 G HN 0.574 nan 8.290 nan 0.000 0.510 183 I N 3.367 124.106 120.570 0.281 0.000 2.365 183 I HA 0.320 4.490 4.170 0.001 0.000 0.291 183 I C -1.677 174.700 176.117 0.434 0.000 1.004 183 I CA -2.219 59.268 61.300 0.311 0.000 1.311 183 I CB 1.573 39.755 38.000 0.303 0.000 1.401 183 I HN -0.071 nan 8.210 nan 0.000 0.491 184 P HA 0.139 nan 4.420 nan 0.000 0.237 184 P C -0.321 177.018 177.300 0.065 0.000 1.788 184 P CA -0.162 63.070 63.100 0.219 0.000 1.061 184 P CB -0.331 31.459 31.700 0.150 0.000 1.967 185 I N 2.187 122.728 120.570 -0.048 0.000 2.618 185 I HA -0.056 4.114 4.170 0.001 0.000 0.284 185 I C 2.183 178.122 176.117 -0.297 0.000 1.146 185 I CA 0.254 61.366 61.300 -0.313 0.000 1.425 185 I CB -0.458 37.071 38.000 -0.784 0.000 1.383 185 I HN 0.439 nan 8.210 nan 0.000 0.562 186 H N 6.071 124.958 119.070 -0.304 0.000 2.343 186 H HA 0.135 4.692 4.556 0.000 0.000 0.303 186 H C -0.319 174.867 175.328 -0.238 0.000 1.068 186 H CA 0.914 56.835 56.048 -0.212 0.000 1.359 186 H CB 0.937 30.612 29.762 -0.145 0.000 1.402 186 H HN 0.360 nan 8.280 nan 0.000 0.515 187 V N 0.579 120.265 119.914 -0.379 0.000 2.932 187 V HA 0.230 4.350 4.120 0.001 0.000 0.307 187 V C -1.323 174.495 176.094 -0.461 0.000 1.147 187 V CA -0.720 61.354 62.300 -0.376 0.000 0.951 187 V CB 2.329 34.011 31.823 -0.235 0.000 1.031 187 V HN 0.115 nan 8.190 nan 0.000 0.426 188 F N 3.389 123.205 119.950 -0.224 0.000 2.467 188 F HA 0.656 5.184 4.527 0.001 0.000 0.336 188 F C 0.085 175.768 175.800 -0.196 0.000 1.123 188 F CA -0.495 57.376 58.000 -0.216 0.000 0.964 188 F CB 1.683 40.567 39.000 -0.194 0.000 1.136 188 F HN 0.231 nan 8.300 nan 0.000 0.447 189 I N 3.477 124.065 120.570 0.029 0.000 2.377 189 I HA 0.639 4.809 4.170 0.001 0.000 0.293 189 I C -0.425 175.634 176.117 -0.096 0.000 0.987 189 I CA -0.716 60.548 61.300 -0.059 0.000 1.185 189 I CB 1.661 39.626 38.000 -0.059 0.000 1.341 189 I HN 0.599 nan 8.210 nan 0.000 0.455 190 A N 4.114 126.808 122.820 -0.209 0.000 2.353 190 A HA 0.763 5.084 4.320 0.001 0.000 0.299 190 A C 0.152 177.636 177.584 -0.167 0.000 1.089 190 A CA -0.280 51.599 52.037 -0.263 0.000 0.736 190 A CB 1.390 19.984 19.000 -0.675 0.000 1.195 190 A HN 0.873 nan 8.150 nan 0.000 0.447 191 G N 0.782 109.535 108.800 -0.079 0.000 2.534 191 G HA2 0.128 4.088 3.960 0.001 0.000 0.220 191 G HA3 0.128 4.088 3.960 0.001 0.000 0.220 191 G C 1.142 176.026 174.900 -0.026 0.000 1.699 191 G CA 0.049 45.116 45.100 -0.055 0.000 0.769 191 G HN 0.635 nan 8.290 nan 0.000 0.632 192 R N 1.091 121.598 120.500 0.011 0.000 2.105 192 R HA -0.074 4.266 4.340 0.001 0.000 0.239 192 R C 2.905 179.231 176.300 0.044 0.000 1.135 192 R CA 1.720 57.838 56.100 0.030 0.000 0.967 192 R CB -0.248 30.082 30.300 0.050 0.000 0.861 192 R HN 0.478 nan 8.270 nan 0.000 0.442 193 S N -0.205 115.533 115.700 0.064 0.000 2.474 193 S HA -0.041 4.429 4.470 0.001 0.000 0.235 193 S C 1.762 176.421 174.600 0.098 0.000 0.997 193 S CA 0.795 59.065 58.200 0.116 0.000 0.949 193 S CB -0.095 63.239 63.200 0.223 0.000 0.766 193 S HN 0.256 nan 8.310 nan 0.000 0.517 194 I N 0.264 120.844 120.570 0.017 0.000 3.194 194 I HA 0.148 4.319 4.170 0.001 0.000 0.271 194 I C 2.821 178.938 176.117 0.001 0.000 1.150 194 I CA -0.104 61.196 61.300 -0.000 0.000 1.440 194 I CB -0.036 37.914 38.000 -0.084 0.000 1.276 194 I HN 0.121 nan 8.210 nan 0.000 0.457 195 R N 1.098 121.590 120.500 -0.013 0.000 2.091 195 R HA -0.156 4.185 4.340 0.001 0.000 0.238 195 R C 0.684 176.989 176.300 0.008 0.000 1.136 195 R CA 1.412 57.507 56.100 -0.008 0.000 0.959 195 R CB -0.245 30.045 30.300 -0.015 0.000 0.856 195 R HN 0.378 nan 8.270 nan 0.000 0.437 196 D N -0.102 120.309 120.400 0.018 0.000 2.342 196 D HA 0.146 4.787 4.640 0.001 0.000 0.221 196 D C 0.137 176.456 176.300 0.032 0.000 1.101 196 D CA 0.055 54.069 54.000 0.025 0.000 0.837 196 D CB 0.412 41.229 40.800 0.027 0.000 0.938 196 D HN 0.152 nan 8.370 nan 0.000 0.508 197 A N 0.616 123.459 122.820 0.038 0.000 2.346 197 A HA 0.509 4.829 4.320 0.001 0.000 0.252 197 A C 1.607 179.210 177.584 0.033 0.000 1.089 197 A CA 0.248 52.312 52.037 0.044 0.000 0.797 197 A CB 0.659 19.695 19.000 0.060 0.000 1.047 197 A HN 0.125 nan 8.150 nan 0.000 0.494 198 A N 0.242 123.081 122.820 0.030 0.000 1.930 198 A HA 0.155 4.476 4.320 0.001 0.000 0.217 198 A C 1.457 179.055 177.584 0.023 0.000 1.175 198 A CA 1.996 54.047 52.037 0.024 0.000 0.627 198 A CB -0.350 18.663 19.000 0.021 0.000 0.815 198 A HN 1.335 nan 8.150 nan 0.000 0.443 199 S N -0.926 114.790 115.700 0.026 0.000 2.664 199 S HA 0.506 4.976 4.470 0.001 0.000 0.262 199 S C -2.232 172.386 174.600 0.031 0.000 1.229 199 S CA -1.375 56.840 58.200 0.025 0.000 1.151 199 S CB 1.084 64.297 63.200 0.022 0.000 1.054 199 S HN 0.036 nan 8.310 nan 0.000 0.483 200 P HA -0.116 nan 4.420 nan 0.000 0.216 200 P C 1.476 178.791 177.300 0.025 0.000 1.150 200 P CA 0.796 63.910 63.100 0.024 0.000 0.843 200 P CB 0.162 31.868 31.700 0.010 0.000 0.787 201 V N 0.079 120.005 119.914 0.020 0.000 2.307 201 V HA -0.239 3.881 4.120 0.001 0.000 0.245 201 V C 2.458 178.571 176.094 0.032 0.000 1.045 201 V CA 1.941 64.252 62.300 0.019 0.000 1.024 201 V CB -1.119 30.713 31.823 0.015 0.000 0.651 201 V HN 0.213 nan 8.190 nan 0.000 0.449 202 E N 0.278 120.498 120.200 0.033 0.000 2.106 202 E HA -0.208 4.143 4.350 0.001 0.000 0.192 202 E C 2.232 178.868 176.600 0.060 0.000 0.984 202 E CA 1.259 57.680 56.400 0.036 0.000 0.806 202 E CB -0.165 29.551 29.700 0.027 0.000 0.750 202 E HN 0.557 nan 8.360 nan 0.000 0.458 203 A N 1.311 124.179 122.820 0.080 0.000 1.877 203 A HA -0.117 4.203 4.320 0.001 0.000 0.216 203 A C 2.397 180.128 177.584 0.246 0.000 1.186 203 A CA 1.877 54.004 52.037 0.151 0.000 0.620 203 A CB -0.766 18.322 19.000 0.146 0.000 0.822 203 A HN 0.411 nan 8.150 nan 0.000 0.443 204 A N -0.207 122.697 122.820 0.141 0.000 1.873 204 A HA -0.148 4.173 4.320 0.001 0.000 0.215 204 A C 2.238 179.903 177.584 0.135 0.000 1.186 204 A CA 1.474 53.579 52.037 0.113 0.000 0.616 204 A CB -0.480 18.531 19.000 0.017 0.000 0.823 204 A HN 0.541 nan 8.150 nan 0.000 0.442 205 R N -0.574 119.978 120.500 0.087 0.000 2.120 205 R HA -0.140 4.200 4.340 0.001 0.000 0.234 205 R C 2.395 178.737 176.300 0.069 0.000 1.123 205 R CA 1.555 57.694 56.100 0.066 0.000 0.975 205 R CB -0.306 30.017 30.300 0.040 0.000 0.866 205 R HN 0.684 nan 8.270 nan 0.000 0.446 206 Q N -0.442 119.398 119.800 0.068 0.000 2.119 206 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 206 Q C 1.734 177.716 176.000 -0.029 0.000 0.972 206 Q CA 1.328 57.129 55.803 -0.003 0.000 0.847 206 Q CB -0.066 28.640 28.738 -0.054 0.000 0.903 206 Q HN 0.261 nan 8.270 nan 0.000 0.433 207 F N 1.229 121.162 119.950 -0.029 0.000 2.102 207 F HA -0.216 4.311 4.527 0.001 0.000 0.298 207 F C 2.333 178.113 175.800 -0.033 0.000 1.105 207 F CA 1.167 59.137 58.000 -0.050 0.000 1.239 207 F CB -0.025 38.937 39.000 -0.063 0.000 0.991 207 F HN -0.092 nan 8.300 nan 0.000 0.474 208 K N 0.167 120.676 120.400 0.182 0.000 2.020 208 K HA -0.234 4.087 4.320 0.001 0.000 0.212 208 K C 2.190 178.840 176.600 0.083 0.000 1.050 208 K CA 1.521 57.871 56.287 0.106 0.000 0.929 208 K CB -0.701 31.843 32.500 0.073 0.000 0.714 208 K HN 0.224 nan 8.250 nan 0.000 0.443 209 R N 0.617 121.152 120.500 0.058 0.000 2.080 209 R HA -0.140 4.200 4.340 0.001 0.000 0.236 209 R C 2.505 178.830 176.300 0.041 0.000 1.137 209 R CA 2.060 58.184 56.100 0.039 0.000 0.943 209 R CB -0.425 29.884 30.300 0.016 0.000 0.846 209 R HN 0.131 nan 8.270 nan 0.000 0.431 210 S N 0.022 115.730 115.700 0.013 0.000 2.368 210 S HA -0.110 4.361 4.470 0.001 0.000 0.225 210 S C 1.959 176.629 174.600 0.117 0.000 1.030 210 S CA 1.346 59.552 58.200 0.009 0.000 0.999 210 S CB -0.214 62.930 63.200 -0.092 0.000 0.844 210 S HN 0.382 nan 8.310 nan 0.000 0.459 211 I N 1.411 122.076 120.570 0.159 0.000 2.179 211 I HA -0.162 4.008 4.170 0.001 0.000 0.242 211 I C 2.822 179.153 176.117 0.356 0.000 1.088 211 I CA 1.183 62.670 61.300 0.312 0.000 1.357 211 I CB -0.578 37.518 38.000 0.160 0.000 1.051 211 I HN 0.390 nan 8.210 nan 0.000 0.409 212 A N 0.147 123.088 122.820 0.202 0.000 1.933 212 A HA -0.272 4.048 4.320 0.001 0.000 0.218 212 A C 2.315 179.992 177.584 0.156 0.000 1.175 212 A CA 1.975 54.115 52.037 0.172 0.000 0.628 212 A CB -0.630 18.433 19.000 0.105 0.000 0.814 212 A HN 0.544 nan 8.150 nan 0.000 0.444 213 E N -0.234 120.038 120.200 0.119 0.000 2.107 213 E HA -0.100 4.251 4.350 0.001 0.000 0.191 213 E C 1.767 178.388 176.600 0.034 0.000 0.982 213 E CA 0.899 57.337 56.400 0.062 0.000 0.809 213 E CB -0.147 29.570 29.700 0.029 0.000 0.756 213 E HN 0.627 nan 8.360 nan 0.000 0.459 214 L N -0.263 120.997 121.223 0.062 0.000 2.341 214 L HA 0.076 4.416 4.340 0.001 0.000 0.214 214 L C 1.245 177.920 176.870 -0.326 0.000 1.115 214 L CA 0.077 54.817 54.840 -0.168 0.000 0.820 214 L CB -0.029 41.855 42.059 -0.293 0.000 0.944 214 L HN 0.201 nan 8.230 nan 0.000 0.452 215 W N 0.000 121.337 121.300 0.062 0.000 2.388 215 W HA 0.000 4.660 4.660 0.001 0.000 0.303 215 W CA 0.000 57.389 57.345 0.073 0.000 1.226 215 W CB 0.000 29.523 29.460 0.105 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535