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 3loo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRDGMLVGLG NPLLDISAVV EKDLLNKYDM QPNNAILAEE KHMPMYQELI DATA SEQUENCE EKYQAEYIAG GSVQNSLRVA QWILQRPRTA IFFGCVGQDE YARILEERAT DATA SEQUENCE SNGVNVQYQR SATSPTGTCA VLVTGTQRSL CANLAAANDF TPEHLRSDGN DATA SEQUENCE RAYLQGAQFF YVSGFFFTVS FESALSVAKE AAATGRMFMM NLSAPFVPQF DATA SEQUENCE YKNNLEEIFP YVDVLFGNET EAIALAKEFN YGTEDLREIG KRIAALPKEN DATA SEQUENCE GKRKRIVIIT QGSDPVLLIE AGTDNVREFP VQKLAXXXXX XTNGAGDAFV DATA SEQUENCE GGFLAQLLQS RTVDVCIKCG IWAAREIIQR SGCTFEGEPS F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.006 0.000 1.165 4 L CA 0.000 54.841 54.840 0.002 0.000 0.813 4 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 5 R N -0.471 120.037 120.500 0.014 0.000 2.795 5 R HA 0.653 4.993 4.340 0.001 0.000 0.268 5 R C -1.496 174.814 176.300 0.016 0.000 1.041 5 R CA -1.019 55.091 56.100 0.016 0.000 0.927 5 R CB 0.306 30.619 30.300 0.022 0.000 1.235 5 R HN 0.224 nan 8.270 nan 0.000 0.463 6 D N 0.119 120.531 120.400 0.020 0.000 2.423 6 D HA 0.348 4.989 4.640 0.001 0.000 0.238 6 D C 0.873 177.185 176.300 0.019 0.000 1.142 6 D CA 1.787 55.796 54.000 0.015 0.000 0.884 6 D CB 0.590 41.410 40.800 0.034 0.000 1.199 6 D HN 0.850 nan 8.370 nan 0.000 0.438 7 G N 1.801 110.587 108.800 -0.022 0.000 2.221 7 G HA2 -0.342 3.619 3.960 0.001 0.000 0.265 7 G HA3 -0.342 3.619 3.960 0.001 0.000 0.265 7 G C 1.047 175.941 174.900 -0.010 0.000 1.041 7 G CA 0.627 45.704 45.100 -0.039 0.000 0.807 7 G HN 0.495 nan 8.290 nan 0.000 0.502 8 M N -1.584 118.022 119.600 0.011 0.000 2.229 8 M HA 0.175 4.656 4.480 0.001 0.000 0.264 8 M C 1.150 177.501 176.300 0.084 0.000 1.063 8 M CA 1.068 56.411 55.300 0.072 0.000 1.114 8 M CB 0.120 32.806 32.600 0.143 0.000 1.387 8 M HN 0.348 nan 8.290 nan 0.000 0.420 9 L N 0.806 122.034 121.223 0.008 0.000 2.356 9 L HA 0.591 4.932 4.340 0.001 0.000 0.277 9 L C -0.877 175.943 176.870 -0.084 0.000 0.996 9 L CA -0.919 53.914 54.840 -0.011 0.000 0.822 9 L CB 1.707 43.757 42.059 -0.016 0.000 1.256 9 L HN -0.093 nan 8.230 nan 0.000 0.413 10 V N 3.853 123.696 119.914 -0.120 0.000 2.459 10 V HA 1.001 5.122 4.120 0.001 0.000 0.295 10 V C -0.079 176.089 176.094 0.123 0.000 1.029 10 V CA 0.302 62.593 62.300 -0.015 0.000 0.874 10 V CB 1.317 33.208 31.823 0.114 0.000 0.985 10 V HN 0.971 nan 8.190 nan 0.000 0.438 11 G N 5.497 114.346 108.800 0.081 0.000 2.461 11 G HA2 0.685 4.645 3.960 0.001 0.000 0.323 11 G HA3 0.685 4.645 3.960 0.001 0.000 0.323 11 G C -1.621 173.226 174.900 -0.088 0.000 1.229 11 G CA -0.710 44.458 45.100 0.112 0.000 0.941 11 G HN 0.754 nan 8.290 nan 0.000 0.477 12 L N 1.491 122.559 121.223 -0.257 0.000 2.362 12 L HA 0.894 5.235 4.340 0.001 0.000 0.275 12 L C 0.687 177.069 176.870 -0.814 0.000 0.998 12 L CA 0.012 54.420 54.840 -0.721 0.000 0.820 12 L CB 1.794 43.257 42.059 -0.994 0.000 1.270 12 L HN 0.894 nan 8.230 nan 0.000 0.415 13 G N 1.559 109.954 108.800 -0.676 0.000 2.570 13 G HA2 0.318 4.279 3.960 0.001 0.000 0.310 13 G HA3 0.318 4.279 3.960 0.001 0.000 0.310 13 G C -1.619 173.477 174.900 0.327 0.000 1.266 13 G CA -0.682 44.421 45.100 0.004 0.000 0.825 13 G HN 0.319 nan 8.290 nan 0.000 0.483 14 N N 2.177 121.122 118.700 0.410 0.000 2.476 14 N HA 0.470 5.210 4.740 0.001 0.000 0.257 14 N C -2.868 172.798 175.510 0.260 0.000 0.970 14 N CA -1.110 52.125 53.050 0.309 0.000 0.938 14 N CB 2.092 40.688 38.487 0.181 0.000 1.144 14 N HN 0.195 nan 8.380 nan 0.000 0.500 15 P HA 0.330 nan 4.420 nan 0.000 0.287 15 P C -0.762 176.506 177.300 -0.053 0.000 1.294 15 P CA -0.492 62.648 63.100 0.068 0.000 0.776 15 P CB 1.027 32.760 31.700 0.054 0.000 0.889 16 L N 3.856 125.023 121.223 -0.093 0.000 2.409 16 L HA 0.444 4.785 4.340 0.001 0.000 0.262 16 L C -0.541 176.233 176.870 -0.160 0.000 0.992 16 L CA -0.963 53.803 54.840 -0.123 0.000 0.817 16 L CB 1.889 43.879 42.059 -0.116 0.000 1.350 16 L HN 0.229 nan 8.230 nan 0.000 0.411 17 L N 2.751 123.842 121.223 -0.220 0.000 2.265 17 L HA 0.471 4.812 4.340 0.001 0.000 0.288 17 L C -0.572 176.176 176.870 -0.204 0.000 1.058 17 L CA 0.057 54.727 54.840 -0.283 0.000 0.809 17 L CB 0.554 42.270 42.059 -0.571 0.000 1.179 17 L HN 0.448 nan 8.230 nan 0.000 0.429 18 D N 5.699 126.029 120.400 -0.117 0.000 2.350 18 D HA 0.331 4.972 4.640 0.001 0.000 0.249 18 D C -0.259 176.056 176.300 0.025 0.000 1.119 18 D CA 0.568 54.540 54.000 -0.047 0.000 0.886 18 D CB 1.208 41.986 40.800 -0.037 0.000 1.195 18 D HN 0.414 nan 8.370 nan 0.000 0.437 19 I N 1.430 122.037 120.570 0.061 0.000 2.390 19 I HA 0.140 4.311 4.170 0.001 0.000 0.283 19 I C 0.051 176.183 176.117 0.024 0.000 1.016 19 I CA -0.456 60.903 61.300 0.098 0.000 1.151 19 I CB 1.339 39.451 38.000 0.187 0.000 1.293 19 I HN 0.061 nan 8.210 nan 0.000 0.458 20 S N 5.031 120.726 115.700 -0.008 0.000 2.454 20 S HA 0.909 5.380 4.470 0.001 0.000 0.306 20 S C -0.608 173.969 174.600 -0.038 0.000 1.100 20 S CA -0.292 57.892 58.200 -0.027 0.000 1.087 20 S CB 1.281 64.468 63.200 -0.022 0.000 1.019 20 S HN 0.722 nan 8.310 nan 0.000 0.480 21 A N 3.564 126.356 122.820 -0.047 0.000 2.606 21 A HA 0.695 5.016 4.320 0.001 0.000 0.293 21 A C -1.243 176.315 177.584 -0.043 0.000 1.082 21 A CA -0.600 51.417 52.037 -0.034 0.000 0.685 21 A CB 1.206 20.196 19.000 -0.017 0.000 1.284 21 A HN 0.683 nan 8.150 nan 0.000 0.408 22 V N 1.628 121.541 119.914 -0.002 0.000 2.488 22 V HA 0.507 4.628 4.120 0.001 0.000 0.277 22 V C 0.391 176.491 176.094 0.010 0.000 1.046 22 V CA 0.386 62.688 62.300 0.003 0.000 0.986 22 V CB 0.679 32.518 31.823 0.026 0.000 0.989 22 V HN 1.422 nan 8.190 nan 0.000 0.475 23 V N 2.511 122.394 119.914 -0.053 0.000 3.182 23 V HA 0.751 4.872 4.120 0.001 0.000 0.308 23 V C -0.717 175.367 176.094 -0.017 0.000 1.240 23 V CA -0.832 61.411 62.300 -0.096 0.000 1.063 23 V CB 2.339 33.923 31.823 -0.398 0.000 1.076 23 V HN 0.754 nan 8.190 nan 0.000 0.446 24 E N -0.270 119.943 120.200 0.023 0.000 2.281 24 E HA 0.477 4.827 4.350 0.001 0.000 0.257 24 E C -0.054 176.554 176.600 0.013 0.000 0.971 24 E CA -0.911 55.507 56.400 0.029 0.000 0.839 24 E CB 2.160 31.896 29.700 0.060 0.000 1.238 24 E HN 0.707 nan 8.360 nan 0.000 0.412 25 K N 0.927 121.336 120.400 0.015 0.000 2.160 25 K HA -0.195 4.126 4.320 0.001 0.000 0.206 25 K C 1.332 177.942 176.600 0.016 0.000 1.047 25 K CA 1.828 58.121 56.287 0.011 0.000 0.930 25 K CB -0.066 32.440 32.500 0.011 0.000 0.720 25 K HN 0.473 nan 8.250 nan 0.000 0.450 26 D N 0.602 121.018 120.400 0.026 0.000 2.178 26 D HA -0.200 4.441 4.640 0.001 0.000 0.201 26 D C 1.828 178.147 176.300 0.031 0.000 0.980 26 D CA 0.816 54.832 54.000 0.026 0.000 0.842 26 D CB -0.430 40.392 40.800 0.036 0.000 0.948 26 D HN 0.127 nan 8.370 nan 0.000 0.472 27 L N 0.435 121.685 121.223 0.046 0.000 2.027 27 L HA -0.071 4.269 4.340 0.001 0.000 0.206 27 L C 2.486 179.409 176.870 0.089 0.000 1.074 27 L CA 1.283 56.158 54.840 0.058 0.000 0.745 27 L CB -0.537 41.481 42.059 -0.068 0.000 0.898 27 L HN -0.008 nan 8.230 nan 0.000 0.433 28 L N -0.481 120.767 121.223 0.042 0.000 2.012 28 L HA -0.263 4.078 4.340 0.001 0.000 0.210 28 L C 2.322 179.231 176.870 0.064 0.000 1.073 28 L CA 1.612 56.487 54.840 0.059 0.000 0.748 28 L CB -1.062 41.011 42.059 0.023 0.000 0.891 28 L HN 0.369 nan 8.230 nan 0.000 0.431 29 N N 0.361 119.076 118.700 0.025 0.000 2.120 29 N HA -0.201 4.540 4.740 0.001 0.000 0.188 29 N C 1.729 177.213 175.510 -0.043 0.000 1.024 29 N CA 1.142 54.192 53.050 -0.000 0.000 0.852 29 N CB -0.258 38.224 38.487 -0.009 0.000 1.003 29 N HN 0.249 nan 8.380 nan 0.000 0.424 30 K N -0.556 119.789 120.400 -0.091 0.000 2.160 30 K HA -0.149 4.171 4.320 0.001 0.000 0.206 30 K C 0.383 176.720 176.600 -0.439 0.000 1.047 30 K CA 1.303 57.420 56.287 -0.284 0.000 0.930 30 K CB -0.062 32.212 32.500 -0.377 0.000 0.720 30 K HN 0.278 nan 8.250 nan 0.000 0.450 31 Y N 0.853 121.150 120.300 -0.005 0.000 2.636 31 Y HA 0.134 4.688 4.550 0.007 0.000 0.260 31 Y C -0.536 175.398 175.900 0.057 0.000 1.177 31 Y CA -0.562 57.544 58.100 0.011 0.000 1.209 31 Y CB 0.631 39.128 38.460 0.061 0.000 1.166 31 Y HN 0.106 nan 8.280 nan 0.000 0.531 32 D N 0.284 120.749 120.400 0.110 0.000 2.708 32 D HA -0.231 4.409 4.640 0.001 0.000 0.236 32 D C -0.212 176.176 176.300 0.147 0.000 1.146 32 D CA 0.935 54.993 54.000 0.098 0.000 0.662 32 D CB -1.217 39.627 40.800 0.073 0.000 1.059 32 D HN 0.386 nan 8.370 nan 0.000 0.428 33 M N 0.036 119.715 119.600 0.131 0.000 2.472 33 M HA 0.230 4.711 4.480 0.001 0.000 0.331 33 M C 0.518 176.851 176.300 0.054 0.000 1.170 33 M CA -0.736 54.621 55.300 0.095 0.000 1.009 33 M CB 1.892 34.538 32.600 0.076 0.000 1.672 33 M HN -0.232 nan 8.290 nan 0.000 0.453 34 Q N 2.618 122.442 119.800 0.039 0.000 2.222 34 Q HA 0.520 4.860 4.340 0.001 0.000 0.252 34 Q C -2.338 173.672 176.000 0.017 0.000 0.926 34 Q CA -1.790 54.030 55.803 0.028 0.000 0.899 34 Q CB 0.662 29.417 28.738 0.029 0.000 1.250 34 Q HN 0.344 nan 8.270 nan 0.000 0.441 35 P HA -0.023 nan 4.420 nan 0.000 0.272 35 P C -0.089 177.216 177.300 0.007 0.000 1.240 35 P CA -0.126 62.977 63.100 0.005 0.000 0.791 35 P CB 0.357 32.060 31.700 0.004 0.000 0.978 36 N N -0.370 118.333 118.700 0.004 0.000 2.738 36 N HA -0.204 4.537 4.740 0.001 0.000 0.249 36 N C -0.836 174.683 175.510 0.015 0.000 1.047 36 N CA 0.755 53.809 53.050 0.007 0.000 0.707 36 N CB -1.599 36.891 38.487 0.005 0.000 0.937 36 N HN 0.564 nan 8.380 nan 0.000 0.545 37 N N -0.828 117.885 118.700 0.022 0.000 2.708 37 N HA 0.817 5.558 4.740 0.001 0.000 0.257 37 N C -1.924 173.620 175.510 0.056 0.000 1.373 37 N CA 0.120 53.193 53.050 0.037 0.000 0.843 37 N CB 1.650 40.156 38.487 0.032 0.000 1.503 37 N HN 0.302 nan 8.380 nan 0.000 0.504 38 A N 1.258 124.141 122.820 0.106 0.000 2.374 38 A HA 0.774 5.095 4.320 0.001 0.000 0.305 38 A C -0.799 176.902 177.584 0.194 0.000 1.053 38 A CA -0.613 51.523 52.037 0.165 0.000 0.726 38 A CB 0.270 19.436 19.000 0.277 0.000 1.229 38 A HN 0.679 nan 8.150 nan 0.000 0.431 39 I N -0.696 119.897 120.570 0.038 0.000 3.074 39 I HA 0.697 4.868 4.170 0.001 0.000 0.310 39 I C -1.290 174.682 176.117 -0.241 0.000 1.153 39 I CA -1.299 59.903 61.300 -0.162 0.000 0.993 39 I CB 1.875 39.777 38.000 -0.163 0.000 1.237 39 I HN 0.474 nan 8.210 nan 0.000 0.443 40 L N 3.087 124.087 121.223 -0.373 0.000 2.326 40 L HA 0.606 4.946 4.340 0.001 0.000 0.278 40 L C 0.731 177.517 176.870 -0.141 0.000 1.092 40 L CA -0.629 54.080 54.840 -0.218 0.000 0.810 40 L CB 1.471 43.413 42.059 -0.195 0.000 1.153 40 L HN 0.842 nan 8.230 nan 0.000 0.439 41 A N 3.568 126.350 122.820 -0.064 0.000 2.477 41 A HA 0.274 4.595 4.320 0.001 0.000 0.246 41 A C 0.044 177.743 177.584 0.193 0.000 1.078 41 A CA -0.045 52.014 52.037 0.037 0.000 0.770 41 A CB 0.150 19.252 19.000 0.170 0.000 1.011 41 A HN 0.823 nan 8.150 nan 0.000 0.494 42 E N 0.553 121.050 120.200 0.494 0.000 2.303 42 E HA 0.223 4.574 4.350 0.001 0.000 0.254 42 E C 0.550 177.263 176.600 0.189 0.000 0.979 42 E CA -0.682 55.884 56.400 0.276 0.000 0.843 42 E CB 0.935 30.763 29.700 0.214 0.000 1.245 42 E HN 0.821 nan 8.360 nan 0.000 0.413 43 E N 0.892 121.145 120.200 0.089 0.000 2.097 43 E HA -0.271 4.080 4.350 0.001 0.000 0.196 43 E C 1.632 178.261 176.600 0.048 0.000 1.000 43 E CA 2.043 58.482 56.400 0.065 0.000 0.804 43 E CB 0.057 29.779 29.700 0.037 0.000 0.740 43 E HN 0.375 nan 8.360 nan 0.000 0.454 44 K N -1.121 119.256 120.400 -0.038 0.000 2.362 44 K HA -0.144 4.177 4.320 0.001 0.000 0.200 44 K C 1.344 177.923 176.600 -0.034 0.000 1.046 44 K CA 1.675 57.914 56.287 -0.079 0.000 0.952 44 K CB -0.200 32.189 32.500 -0.185 0.000 0.753 44 K HN 0.311 nan 8.250 nan 0.000 0.466 45 H N -0.246 118.902 119.070 0.129 0.000 2.525 45 H HA 0.174 4.731 4.556 0.002 0.000 0.275 45 H C 1.720 177.015 175.328 -0.055 0.000 0.984 45 H CA 0.596 56.652 56.048 0.012 0.000 1.264 45 H CB 0.218 29.971 29.762 -0.015 0.000 1.432 45 H HN 0.049 nan 8.280 nan 0.000 0.549 46 M N 0.517 120.237 119.600 0.199 0.000 2.108 46 M HA -0.077 4.404 4.480 0.001 0.000 0.261 46 M C -0.706 175.714 176.300 0.201 0.000 1.066 46 M CA 1.266 56.720 55.300 0.258 0.000 1.107 46 M CB -1.757 30.955 32.600 0.188 0.000 1.356 46 M HN 0.187 nan 8.290 nan 0.000 0.406 47 P HA -0.053 nan 4.420 nan 0.000 0.230 47 P C 1.718 179.043 177.300 0.041 0.000 1.158 47 P CA 0.843 64.031 63.100 0.146 0.000 0.769 47 P CB -0.276 31.555 31.700 0.219 0.000 0.807 48 M N -1.904 117.506 119.600 -0.317 0.000 2.229 48 M HA -0.186 4.295 4.480 0.001 0.000 0.264 48 M C 1.415 177.466 176.300 -0.415 0.000 1.063 48 M CA 1.816 56.702 55.300 -0.691 0.000 1.114 48 M CB -0.347 31.390 32.600 -1.438 0.000 1.387 48 M HN -0.096 nan 8.290 nan 0.000 0.420 49 Y N 0.298 120.550 120.300 -0.080 0.000 2.114 49 Y HA -0.298 4.245 4.550 -0.011 0.000 0.284 49 Y C 2.664 178.600 175.900 0.059 0.000 1.143 49 Y CA 2.174 60.276 58.100 0.003 0.000 1.135 49 Y CB -1.070 37.415 38.460 0.042 0.000 0.980 49 Y HN 0.373 nan 8.280 nan 0.000 0.499 50 Q N 0.499 120.423 119.800 0.207 0.000 2.124 50 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 50 Q C 2.194 178.270 176.000 0.127 0.000 0.977 50 Q CA 1.794 57.693 55.803 0.160 0.000 0.850 50 Q CB -0.132 28.687 28.738 0.136 0.000 0.901 50 Q HN 0.647 nan 8.270 nan 0.000 0.429 51 E N 0.062 120.333 120.200 0.119 0.000 2.077 51 E HA -0.193 4.157 4.350 0.001 0.000 0.193 51 E C 2.080 178.807 176.600 0.213 0.000 0.989 51 E CA 0.994 57.489 56.400 0.158 0.000 0.800 51 E CB -0.095 29.724 29.700 0.199 0.000 0.746 51 E HN 0.427 nan 8.360 nan 0.000 0.452 52 L N 0.421 121.722 121.223 0.130 0.000 2.017 52 L HA -0.203 4.137 4.340 0.001 0.000 0.208 52 L C 2.524 179.465 176.870 0.118 0.000 1.073 52 L CA 1.026 55.941 54.840 0.125 0.000 0.745 52 L CB -0.399 41.651 42.059 -0.014 0.000 0.894 52 L HN 0.243 nan 8.230 nan 0.000 0.432 53 I N -0.345 120.277 120.570 0.086 0.000 2.163 53 I HA -0.264 3.907 4.170 0.001 0.000 0.240 53 I C 2.474 178.609 176.117 0.031 0.000 1.081 53 I CA 1.484 62.801 61.300 0.029 0.000 1.353 53 I CB -0.239 37.808 38.000 0.078 0.000 1.054 53 I HN 0.213 nan 8.210 nan 0.000 0.407 54 E N 0.285 120.520 120.200 0.059 0.000 2.107 54 E HA -0.216 4.135 4.350 0.001 0.000 0.191 54 E C 2.003 178.603 176.600 0.000 0.000 0.982 54 E CA 0.991 57.410 56.400 0.032 0.000 0.809 54 E CB 0.120 29.846 29.700 0.043 0.000 0.756 54 E HN 0.370 nan 8.360 nan 0.000 0.459 55 K N -0.909 119.494 120.400 0.004 0.000 2.425 55 K HA 0.047 4.368 4.320 0.001 0.000 0.201 55 K C 0.467 176.889 176.600 -0.297 0.000 1.128 55 K CA 0.111 56.314 56.287 -0.140 0.000 1.000 55 K CB 0.526 32.932 32.500 -0.157 0.000 0.961 55 K HN 0.042 nan 8.250 nan 0.000 0.555 56 Y N 1.514 121.805 120.300 -0.015 0.000 2.531 56 Y HA 0.256 4.802 4.550 -0.007 0.000 0.249 56 Y C -0.320 175.557 175.900 -0.039 0.000 1.168 56 Y CA -0.589 57.497 58.100 -0.023 0.000 1.226 56 Y CB 1.062 39.509 38.460 -0.021 0.000 1.177 56 Y HN 0.016 nan 8.280 nan 0.000 0.527 57 Q N -0.506 119.323 119.800 0.048 0.000 2.463 57 Q HA -0.180 4.161 4.340 0.001 0.000 0.299 57 Q C 0.128 176.111 176.000 -0.028 0.000 1.353 57 Q CA 0.828 56.626 55.803 -0.008 0.000 0.828 57 Q CB -1.793 26.939 28.738 -0.010 0.000 1.157 57 Q HN 0.494 nan 8.270 nan 0.000 0.436 58 A N 0.271 123.063 122.820 -0.046 0.000 2.386 58 A HA 0.393 4.714 4.320 0.001 0.000 0.248 58 A C 0.419 177.882 177.584 -0.203 0.000 1.082 58 A CA -0.009 51.974 52.037 -0.088 0.000 0.789 58 A CB 0.510 19.468 19.000 -0.070 0.000 1.025 58 A HN 0.324 nan 8.150 nan 0.000 0.490 59 E N 0.142 120.251 120.200 -0.151 0.000 2.214 59 E HA 0.439 4.790 4.350 0.001 0.000 0.274 59 E C -1.583 174.949 176.600 -0.113 0.000 0.977 59 E CA -0.482 55.828 56.400 -0.150 0.000 0.827 59 E CB 0.641 30.304 29.700 -0.062 0.000 1.130 59 E HN 0.563 nan 8.360 nan 0.000 0.394 60 Y N 3.025 123.296 120.300 -0.048 0.000 2.326 60 Y HA 0.402 4.930 4.550 -0.037 0.000 0.337 60 Y C -0.057 175.788 175.900 -0.092 0.000 1.023 60 Y CA -0.672 57.372 58.100 -0.094 0.000 1.143 60 Y CB 0.741 39.141 38.460 -0.100 0.000 1.183 60 Y HN 0.331 nan 8.280 nan 0.000 0.485 61 I N 2.494 123.102 120.570 0.064 0.000 2.569 61 I HA 0.523 4.694 4.170 0.001 0.000 0.290 61 I C -0.280 175.797 176.117 -0.067 0.000 1.088 61 I CA -1.359 59.934 61.300 -0.011 0.000 1.047 61 I CB 1.912 39.903 38.000 -0.016 0.000 1.237 61 I HN 0.628 nan 8.210 nan 0.000 0.421 62 A N 4.204 126.966 122.820 -0.097 0.000 2.548 62 A HA 0.617 4.938 4.320 0.001 0.000 0.247 62 A C 0.527 178.038 177.584 -0.122 0.000 1.067 62 A CA 0.790 52.748 52.037 -0.131 0.000 0.757 62 A CB -0.195 18.711 19.000 -0.157 0.000 0.996 62 A HN 0.993 nan 8.150 nan 0.000 0.504 63 G N 0.360 109.085 108.800 -0.125 0.000 3.107 63 G HA2 0.767 4.728 3.960 0.001 0.000 0.233 63 G HA3 0.767 4.728 3.960 0.001 0.000 0.233 63 G C 0.225 175.057 174.900 -0.114 0.000 1.168 63 G CA -0.038 45.000 45.100 -0.104 0.000 0.801 63 G HN 2.357 nan 8.290 nan 0.000 0.605 64 G N -1.178 107.568 108.800 -0.090 0.000 3.153 64 G HA2 0.195 4.156 3.960 0.001 0.000 0.686 64 G HA3 0.195 4.156 3.960 0.001 0.000 0.686 64 G C 0.802 175.701 174.900 -0.001 0.000 0.995 64 G CA 0.658 45.723 45.100 -0.058 0.000 0.783 64 G HN 1.625 nan 8.290 nan 0.000 0.551 65 S N 0.798 116.554 115.700 0.094 0.000 2.359 65 S HA -0.156 4.315 4.470 0.001 0.000 0.222 65 S C 2.668 177.369 174.600 0.167 0.000 1.038 65 S CA 2.665 60.978 58.200 0.189 0.000 1.051 65 S CB -0.239 63.204 63.200 0.405 0.000 0.944 65 S HN 1.294 nan 8.310 nan 0.000 0.433 66 V N 1.709 121.742 119.914 0.198 0.000 2.358 66 V HA -0.157 3.963 4.120 0.001 0.000 0.246 66 V C 2.666 178.836 176.094 0.126 0.000 1.047 66 V CA 2.211 64.662 62.300 0.251 0.000 1.035 66 V CB -0.943 31.037 31.823 0.262 0.000 0.658 66 V HN 0.572 nan 8.190 nan 0.000 0.452 67 Q N 0.226 119.937 119.800 -0.148 0.000 2.077 67 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 67 Q C 2.235 178.110 176.000 -0.209 0.000 0.989 67 Q CA 2.204 57.706 55.803 -0.502 0.000 0.853 67 Q CB -0.127 28.155 28.738 -0.759 0.000 0.907 67 Q HN 0.638 nan 8.270 nan 0.000 0.418 68 N N -0.259 118.381 118.700 -0.100 0.000 2.069 68 N HA -0.133 4.608 4.740 0.001 0.000 0.191 68 N C 1.880 177.405 175.510 0.024 0.000 1.031 68 N CA 1.652 54.684 53.050 -0.029 0.000 0.852 68 N CB -0.510 37.984 38.487 0.012 0.000 1.018 68 N HN 0.128 nan 8.380 nan 0.000 0.423 69 S N 0.702 116.427 115.700 0.042 0.000 2.356 69 S HA -0.036 4.435 4.470 0.001 0.000 0.223 69 S C 1.932 176.541 174.600 0.015 0.000 1.032 69 S CA 0.652 58.864 58.200 0.020 0.000 1.005 69 S CB -0.198 63.019 63.200 0.028 0.000 0.867 69 S HN 0.128 nan 8.310 nan 0.000 0.449 70 L N 1.449 122.694 121.223 0.036 0.000 2.131 70 L HA 0.009 4.350 4.340 0.001 0.000 0.210 70 L C 2.379 179.265 176.870 0.027 0.000 1.092 70 L CA 1.503 56.358 54.840 0.026 0.000 0.759 70 L CB -0.569 41.521 42.059 0.051 0.000 0.903 70 L HN 0.175 nan 8.230 nan 0.000 0.435 71 R N -1.399 119.111 120.500 0.016 0.000 2.075 71 R HA -0.094 4.247 4.340 0.001 0.000 0.232 71 R C 2.196 178.693 176.300 0.328 0.000 1.126 71 R CA 1.263 57.397 56.100 0.057 0.000 0.963 71 R CB -0.580 29.637 30.300 -0.138 0.000 0.858 71 R HN 0.177 nan 8.270 nan 0.000 0.435 72 V N 1.220 121.326 119.914 0.321 0.000 2.295 72 V HA -0.263 3.858 4.120 0.001 0.000 0.246 72 V C 2.490 178.742 176.094 0.263 0.000 1.049 72 V CA 2.017 64.518 62.300 0.336 0.000 1.024 72 V CB -0.836 31.077 31.823 0.150 0.000 0.648 72 V HN 0.418 nan 8.190 nan 0.000 0.447 73 A N -0.876 122.008 122.820 0.107 0.000 1.917 73 A HA -0.286 4.035 4.320 0.001 0.000 0.219 73 A C 2.204 179.816 177.584 0.048 0.000 1.182 73 A CA 1.889 53.942 52.037 0.026 0.000 0.633 73 A CB -0.522 18.449 19.000 -0.049 0.000 0.819 73 A HN 0.535 nan 8.150 nan 0.000 0.448 74 Q N -1.864 117.992 119.800 0.094 0.000 2.124 74 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 74 Q C 1.864 177.961 176.000 0.161 0.000 0.977 74 Q CA 1.643 57.501 55.803 0.091 0.000 0.850 74 Q CB -0.437 28.349 28.738 0.079 0.000 0.901 74 Q HN 0.939 nan 8.270 nan 0.000 0.429 75 W N 1.374 122.739 121.300 0.108 0.000 2.355 75 W HA -0.149 4.522 4.660 0.019 0.000 0.309 75 W C 1.760 178.322 176.519 0.071 0.000 1.206 75 W CA 1.262 58.687 57.345 0.134 0.000 1.284 75 W CB -0.501 29.079 29.460 0.200 0.000 1.145 75 W HN 0.034 nan 8.180 nan 0.000 0.502 76 I N 0.134 120.602 120.570 -0.170 0.000 2.179 76 I HA -0.303 3.868 4.170 0.001 0.000 0.242 76 I C 2.297 178.263 176.117 -0.253 0.000 1.088 76 I CA 0.830 61.913 61.300 -0.362 0.000 1.357 76 I CB -0.861 37.047 38.000 -0.154 0.000 1.051 76 I HN -0.017 nan 8.210 nan 0.000 0.409 77 L N 0.081 121.221 121.223 -0.138 0.000 2.083 77 L HA -0.147 4.194 4.340 0.001 0.000 0.209 77 L C 1.157 177.963 176.870 -0.107 0.000 1.083 77 L CA 1.431 56.203 54.840 -0.113 0.000 0.752 77 L CB -0.995 41.019 42.059 -0.075 0.000 0.899 77 L HN 0.390 nan 8.230 nan 0.000 0.433 78 Q N -0.005 119.739 119.800 -0.093 0.000 2.453 78 Q HA -0.260 4.081 4.340 0.001 0.000 0.294 78 Q C 0.253 176.230 176.000 -0.038 0.000 1.295 78 Q CA 0.790 56.556 55.803 -0.062 0.000 0.853 78 Q CB -1.691 26.989 28.738 -0.096 0.000 1.193 78 Q HN 0.569 nan 8.270 nan 0.000 0.461 79 R N 0.043 120.526 120.500 -0.028 0.000 2.713 79 R HA 0.354 4.695 4.340 0.001 0.000 0.282 79 R C -2.788 173.503 176.300 -0.016 0.000 1.472 79 R CA -1.718 54.369 56.100 -0.023 0.000 1.060 79 R CB 1.499 31.781 30.300 -0.031 0.000 1.237 79 R HN -0.188 nan 8.270 nan 0.000 0.484 80 P HA 0.087 nan 4.420 nan 0.000 0.267 80 P C -0.537 176.750 177.300 -0.021 0.000 1.200 80 P CA 0.198 63.292 63.100 -0.010 0.000 0.772 80 P CB 0.504 32.202 31.700 -0.004 0.000 0.855 81 R N -0.872 119.606 120.500 -0.037 0.000 3.840 81 R HA -0.162 4.179 4.340 0.001 0.000 0.464 81 R C 1.136 177.400 176.300 -0.060 0.000 0.986 81 R CA 1.323 57.389 56.100 -0.056 0.000 1.305 81 R CB -2.889 27.390 30.300 -0.034 0.000 1.950 81 R HN 0.470 nan 8.270 nan 0.000 0.526 82 T N -0.119 114.408 114.554 -0.046 0.000 2.867 82 T HA 0.042 4.393 4.350 0.001 0.000 0.268 82 T C 0.914 175.578 174.700 -0.060 0.000 1.057 82 T CA 1.465 63.540 62.100 -0.043 0.000 1.136 82 T CB 0.069 68.913 68.868 -0.040 0.000 0.874 82 T HN 0.505 nan 8.240 nan 0.000 0.466 83 A N 0.691 123.467 122.820 -0.073 0.000 2.330 83 A HA 0.726 5.047 4.320 0.001 0.000 0.327 83 A C -0.644 176.854 177.584 -0.143 0.000 1.155 83 A CA -0.720 51.266 52.037 -0.085 0.000 0.803 83 A CB 0.805 19.778 19.000 -0.045 0.000 1.208 83 A HN 0.374 nan 8.150 nan 0.000 0.477 84 I N 1.742 122.185 120.570 -0.212 0.000 2.404 84 I HA 0.365 4.536 4.170 0.001 0.000 0.293 84 I C -0.953 174.976 176.117 -0.314 0.000 0.992 84 I CA -0.348 60.722 61.300 -0.383 0.000 1.149 84 I CB 1.625 39.232 38.000 -0.655 0.000 1.315 84 I HN 0.682 nan 8.210 nan 0.000 0.446 85 F N 7.144 126.841 119.950 -0.421 0.000 2.444 85 F HA 0.593 5.126 4.527 0.010 0.000 0.342 85 F C -1.306 174.342 175.800 -0.253 0.000 1.121 85 F CA -0.676 57.169 58.000 -0.259 0.000 0.997 85 F CB 0.826 39.766 39.000 -0.099 0.000 1.130 85 F HN 0.122 nan 8.300 nan 0.000 0.454 86 F N 4.069 123.603 119.950 -0.693 0.000 2.458 86 F HA 0.796 5.324 4.527 0.001 0.000 0.336 86 F C 0.473 175.783 175.800 -0.816 0.000 1.114 86 F CA -0.871 56.898 58.000 -0.386 0.000 0.987 86 F CB 1.663 40.667 39.000 0.008 0.000 1.130 86 F HN 0.683 nan 8.300 nan 0.000 0.458 87 G N 0.488 109.302 108.800 0.023 0.000 2.441 87 G HA2 0.412 4.373 3.960 0.001 0.000 0.294 87 G HA3 0.412 4.373 3.960 0.001 0.000 0.294 87 G C -2.324 172.798 174.900 0.371 0.000 1.393 87 G CA -0.760 44.431 45.100 0.153 0.000 0.796 87 G HN 0.768 nan 8.290 nan 0.000 0.494 88 C N 0.846 120.328 119.300 0.304 0.000 2.351 88 C HA 0.870 5.331 4.460 0.001 0.000 0.326 88 C C 0.483 175.464 174.990 -0.016 0.000 1.272 88 C CA 0.138 59.239 59.018 0.138 0.000 1.650 88 C CB -0.247 27.596 27.740 0.172 0.000 2.257 88 C HN 1.193 nan 8.230 nan 0.000 0.505 89 V N 3.987 123.832 119.914 -0.115 0.000 3.158 89 V HA 1.009 5.130 4.120 0.001 0.000 0.315 89 V C 0.462 176.509 176.094 -0.078 0.000 1.148 89 V CA -0.081 62.111 62.300 -0.180 0.000 1.042 89 V CB 1.007 32.589 31.823 -0.402 0.000 1.101 89 V HN 1.048 nan 8.190 nan 0.000 0.448 90 G N -0.359 108.402 108.800 -0.065 0.000 2.543 90 G HA2 0.519 4.480 3.960 0.001 0.000 0.290 90 G HA3 0.519 4.480 3.960 0.001 0.000 0.290 90 G C -0.640 174.247 174.900 -0.022 0.000 1.310 90 G CA -0.688 44.389 45.100 -0.037 0.000 1.025 90 G HN 0.793 nan 8.290 nan 0.000 0.502 91 Q N 0.805 120.595 119.800 -0.018 0.000 2.730 91 Q HA 0.317 4.658 4.340 0.001 0.000 0.244 91 Q C -1.171 174.815 176.000 -0.023 0.000 1.176 91 Q CA -0.463 55.337 55.803 -0.005 0.000 1.024 91 Q CB 0.747 29.487 28.738 0.003 0.000 1.215 91 Q HN 0.692 nan 8.270 nan 0.000 0.542 92 D N -1.931 118.453 120.400 -0.028 0.000 2.768 92 D HA 0.049 4.690 4.640 0.001 0.000 0.327 92 D C 0.302 176.573 176.300 -0.049 0.000 1.302 92 D CA -0.706 53.255 54.000 -0.065 0.000 0.897 92 D CB 0.423 41.147 40.800 -0.126 0.000 1.420 92 D HN 0.029 nan 8.370 nan 0.000 0.494 93 E N -1.141 119.005 120.200 -0.090 0.000 2.110 93 E HA -0.159 4.191 4.350 0.001 0.000 0.193 93 E C 1.206 177.838 176.600 0.052 0.000 0.988 93 E CA 1.064 57.443 56.400 -0.034 0.000 0.804 93 E CB -0.231 29.434 29.700 -0.058 0.000 0.745 93 E HN 0.346 nan 8.360 nan 0.000 0.458 94 Y N 0.696 120.913 120.300 -0.139 0.000 2.181 94 Y HA -0.114 4.454 4.550 0.030 0.000 0.288 94 Y C 2.461 178.277 175.900 -0.139 0.000 1.146 94 Y CA 0.608 58.592 58.100 -0.195 0.000 1.164 94 Y CB -1.054 37.274 38.460 -0.221 0.000 0.982 94 Y HN 0.029 nan 8.280 nan 0.000 0.515 95 A N 0.659 123.516 122.820 0.062 0.000 1.933 95 A HA -0.216 4.105 4.320 0.001 0.000 0.218 95 A C 2.327 179.958 177.584 0.078 0.000 1.175 95 A CA 1.665 53.712 52.037 0.017 0.000 0.628 95 A CB -0.529 18.471 19.000 0.000 0.000 0.814 95 A HN 0.502 nan 8.150 nan 0.000 0.444 96 R N -0.452 120.087 120.500 0.065 0.000 2.090 96 R HA 0.059 4.400 4.340 0.001 0.000 0.228 96 R C 1.865 178.192 176.300 0.046 0.000 1.110 96 R CA 1.334 57.474 56.100 0.066 0.000 0.973 96 R CB -0.592 29.735 30.300 0.045 0.000 0.869 96 R HN 0.503 nan 8.270 nan 0.000 0.440 97 I N 1.469 122.051 120.570 0.021 0.000 2.163 97 I HA -0.296 3.875 4.170 0.001 0.000 0.243 97 I C 2.351 178.456 176.117 -0.019 0.000 1.085 97 I CA 1.481 62.772 61.300 -0.015 0.000 1.347 97 I CB -0.302 37.657 38.000 -0.069 0.000 1.044 97 I HN 0.104 nan 8.210 nan 0.000 0.408 98 L N -0.189 121.034 121.223 -0.001 0.000 2.005 98 L HA -0.189 4.151 4.340 0.001 0.000 0.207 98 L C 2.676 179.619 176.870 0.123 0.000 1.072 98 L CA 1.352 56.210 54.840 0.031 0.000 0.744 98 L CB -0.791 41.284 42.059 0.027 0.000 0.895 98 L HN 0.263 nan 8.230 nan 0.000 0.433 99 E N 0.445 120.785 120.200 0.233 0.000 2.049 99 E HA -0.271 4.080 4.350 0.001 0.000 0.198 99 E C 2.057 178.667 176.600 0.017 0.000 1.007 99 E CA 1.794 58.288 56.400 0.156 0.000 0.809 99 E CB -0.096 29.711 29.700 0.179 0.000 0.749 99 E HN 0.549 nan 8.360 nan 0.000 0.450 100 E N -0.046 120.164 120.200 0.016 0.000 2.051 100 E HA -0.158 4.192 4.350 0.001 0.000 0.192 100 E C 2.242 178.813 176.600 -0.050 0.000 0.991 100 E CA 0.633 57.025 56.400 -0.014 0.000 0.799 100 E CB -0.029 29.669 29.700 -0.004 0.000 0.748 100 E HN 0.099 nan 8.360 nan 0.000 0.449 101 R N 0.481 120.938 120.500 -0.071 0.000 2.073 101 R HA -0.089 4.252 4.340 0.001 0.000 0.234 101 R C 2.285 178.480 176.300 -0.176 0.000 1.134 101 R CA 1.291 57.308 56.100 -0.139 0.000 0.952 101 R CB -0.720 29.474 30.300 -0.175 0.000 0.850 101 R HN 0.156 nan 8.270 nan 0.000 0.433 102 A N 0.512 123.244 122.820 -0.147 0.000 1.898 102 A HA -0.106 4.215 4.320 0.001 0.000 0.216 102 A C 2.301 179.807 177.584 -0.129 0.000 1.181 102 A CA 1.858 53.795 52.037 -0.167 0.000 0.620 102 A CB -0.771 18.130 19.000 -0.164 0.000 0.819 102 A HN 0.297 nan 8.150 nan 0.000 0.442 103 T N 0.362 114.852 114.554 -0.106 0.000 2.746 103 T HA -0.116 4.234 4.350 0.001 0.000 0.267 103 T C 2.226 176.893 174.700 -0.055 0.000 1.039 103 T CA 1.715 63.767 62.100 -0.079 0.000 1.142 103 T CB -0.334 68.495 68.868 -0.066 0.000 0.866 103 T HN 0.504 nan 8.240 nan 0.000 0.444 104 S N 2.000 117.666 115.700 -0.057 0.000 2.383 104 S HA -0.112 4.359 4.470 0.001 0.000 0.229 104 S C 1.951 176.543 174.600 -0.014 0.000 1.030 104 S CA 0.848 59.028 58.200 -0.034 0.000 1.002 104 S CB -0.370 62.805 63.200 -0.042 0.000 0.829 104 S HN 0.487 nan 8.310 nan 0.000 0.467 105 N N 0.579 119.247 118.700 -0.052 0.000 2.459 105 N HA 0.040 4.781 4.740 0.001 0.000 0.181 105 N C 1.367 176.911 175.510 0.055 0.000 1.046 105 N CA 1.015 54.073 53.050 0.013 0.000 0.904 105 N CB 0.065 38.489 38.487 -0.105 0.000 0.964 105 N HN 0.588 nan 8.380 nan 0.000 0.444 106 G N -0.767 108.035 108.800 0.003 0.000 2.192 106 G HA2 -0.230 3.731 3.960 0.001 0.000 0.193 106 G HA3 -0.230 3.731 3.960 0.001 0.000 0.193 106 G C -0.086 174.796 174.900 -0.031 0.000 0.999 106 G CA -0.059 45.042 45.100 0.000 0.000 0.659 106 G HN 0.141 nan 8.290 nan 0.000 0.503 107 V N 1.619 121.502 119.914 -0.053 0.000 2.655 107 V HA 0.319 4.440 4.120 0.001 0.000 0.300 107 V C 0.831 176.862 176.094 -0.106 0.000 1.044 107 V CA -0.127 62.126 62.300 -0.079 0.000 1.095 107 V CB 1.422 33.189 31.823 -0.092 0.000 0.952 107 V HN 0.412 nan 8.190 nan 0.000 0.485 108 N N 4.514 123.133 118.700 -0.136 0.000 2.448 108 N HA 0.153 4.894 4.740 0.001 0.000 0.250 108 N C -0.506 174.873 175.510 -0.218 0.000 1.136 108 N CA -0.325 52.619 53.050 -0.177 0.000 0.953 108 N CB 0.938 39.283 38.487 -0.236 0.000 1.251 108 N HN 0.618 nan 8.380 nan 0.000 0.502 109 V N 1.868 121.651 119.914 -0.218 0.000 2.461 109 V HA 0.443 4.564 4.120 0.001 0.000 0.275 109 V C -0.095 175.850 176.094 -0.248 0.000 1.047 109 V CA -0.355 61.763 62.300 -0.302 0.000 0.955 109 V CB 1.352 32.777 31.823 -0.664 0.000 0.988 109 V HN 0.446 nan 8.190 nan 0.000 0.471 110 Q N 4.399 124.126 119.800 -0.121 0.000 2.851 110 Q HA 0.353 4.693 4.340 0.001 0.000 0.331 110 Q C -1.274 175.025 176.000 0.498 0.000 0.979 110 Q CA -0.286 55.619 55.803 0.170 0.000 0.955 110 Q CB 0.853 29.685 28.738 0.156 0.000 1.298 110 Q HN 0.886 nan 8.270 nan 0.000 0.432 111 Y N 1.025 121.512 120.300 0.312 0.000 2.442 111 Y HA 0.057 4.606 4.550 -0.002 0.000 0.330 111 Y C 1.158 177.107 175.900 0.081 0.000 1.129 111 Y CA -0.367 57.866 58.100 0.222 0.000 1.365 111 Y CB 0.357 38.921 38.460 0.173 0.000 1.233 111 Y HN 0.335 nan 8.280 nan 0.000 0.529 112 Q N 3.400 123.100 119.800 -0.166 0.000 2.394 112 Q HA 0.246 4.587 4.340 0.001 0.000 0.248 112 Q C -0.641 175.331 176.000 -0.047 0.000 0.992 112 Q CA -0.625 54.938 55.803 -0.400 0.000 0.888 112 Q CB 0.630 28.901 28.738 -0.777 0.000 1.257 112 Q HN 0.514 nan 8.270 nan 0.000 0.462 113 R N 1.819 122.310 120.500 -0.015 0.000 2.437 113 R HA 0.311 4.652 4.340 0.001 0.000 0.310 113 R C -1.142 175.153 176.300 -0.007 0.000 0.955 113 R CA -0.455 55.656 56.100 0.017 0.000 0.851 113 R CB 1.889 32.220 30.300 0.051 0.000 1.161 113 R HN 0.583 nan 8.270 nan 0.000 0.446 114 S N 1.161 116.854 115.700 -0.011 0.000 2.442 114 S HA 0.426 4.896 4.470 0.001 0.000 0.297 114 S C 0.847 175.441 174.600 -0.010 0.000 1.131 114 S CA -0.280 57.913 58.200 -0.013 0.000 1.092 114 S CB 1.204 64.396 63.200 -0.013 0.000 0.998 114 S HN 0.663 nan 8.310 nan 0.000 0.478 115 A N 3.525 126.340 122.820 -0.008 0.000 2.178 115 A HA 0.096 4.417 4.320 0.001 0.000 0.211 115 A C 1.995 179.571 177.584 -0.013 0.000 1.157 115 A CA 1.174 53.206 52.037 -0.008 0.000 0.780 115 A CB -0.645 18.352 19.000 -0.004 0.000 0.828 115 A HN 0.900 nan 8.150 nan 0.000 0.476 116 T N -3.486 111.060 114.554 -0.013 0.000 3.044 116 T HA 0.181 4.532 4.350 0.001 0.000 0.255 116 T C 0.813 175.503 174.700 -0.016 0.000 1.073 116 T CA 0.798 62.891 62.100 -0.013 0.000 1.125 116 T CB -0.085 68.778 68.868 -0.010 0.000 0.908 116 T HN 0.158 nan 8.240 nan 0.000 0.480 117 S N 2.926 118.615 115.700 -0.018 0.000 2.537 117 S HA 0.653 5.124 4.470 0.001 0.000 0.301 117 S C -2.759 171.821 174.600 -0.033 0.000 1.092 117 S CA -1.332 56.855 58.200 -0.023 0.000 1.048 117 S CB 1.913 65.103 63.200 -0.016 0.000 1.053 117 S HN 0.295 nan 8.310 nan 0.000 0.501 118 P HA 0.193 nan 4.420 nan 0.000 0.276 118 P C -0.497 176.781 177.300 -0.037 0.000 1.252 118 P CA -0.371 62.694 63.100 -0.058 0.000 0.802 118 P CB -0.018 31.633 31.700 -0.082 0.000 1.035 119 T N 0.902 115.444 114.554 -0.020 0.000 2.946 119 T HA 0.215 4.566 4.350 0.001 0.000 0.312 119 T C 1.085 175.784 174.700 -0.001 0.000 1.066 119 T CA 0.650 62.746 62.100 -0.007 0.000 1.138 119 T CB -0.182 68.697 68.868 0.018 0.000 1.014 119 T HN 0.569 nan 8.240 nan 0.000 0.544 120 G N 1.963 110.732 108.800 -0.053 0.000 2.569 120 G HA2 0.511 4.472 3.960 0.001 0.000 0.249 120 G HA3 0.511 4.472 3.960 0.001 0.000 0.249 120 G C 0.110 174.928 174.900 -0.138 0.000 1.216 120 G CA -0.477 44.569 45.100 -0.091 0.000 0.845 120 G HN 0.913 nan 8.290 nan 0.000 0.568 121 T N -3.248 111.182 114.554 -0.207 0.000 2.883 121 T HA 0.524 4.875 4.350 0.001 0.000 0.296 121 T C -1.020 173.583 174.700 -0.161 0.000 1.117 121 T CA -0.920 61.039 62.100 -0.234 0.000 1.006 121 T CB 1.710 70.382 68.868 -0.327 0.000 1.191 121 T HN 0.962 nan 8.240 nan 0.000 0.508 122 C N 2.160 121.423 119.300 -0.061 0.000 2.432 122 C HA 0.820 5.281 4.460 0.001 0.000 0.334 122 C C 0.531 175.588 174.990 0.111 0.000 1.155 122 C CA -0.251 58.780 59.018 0.021 0.000 1.335 122 C CB -0.645 27.057 27.740 -0.064 0.000 1.964 122 C HN 1.284 nan 8.230 nan 0.000 0.444 123 A N 4.995 127.948 122.820 0.222 0.000 2.492 123 A HA 0.533 4.854 4.320 0.001 0.000 0.254 123 A C -0.263 177.309 177.584 -0.021 0.000 1.091 123 A CA 0.080 52.150 52.037 0.055 0.000 0.768 123 A CB 0.216 19.112 19.000 -0.173 0.000 1.028 123 A HN 1.105 nan 8.150 nan 0.000 0.498 124 V N 5.298 125.192 119.914 -0.033 0.000 2.325 124 V HA 0.258 4.379 4.120 0.001 0.000 0.280 124 V C -0.302 175.754 176.094 -0.063 0.000 1.016 124 V CA -0.122 62.154 62.300 -0.041 0.000 0.818 124 V CB 0.715 32.522 31.823 -0.026 0.000 1.019 124 V HN 0.729 nan 8.190 nan 0.000 0.434 125 L N 5.256 126.433 121.223 -0.077 0.000 2.272 125 L HA 0.586 4.927 4.340 0.001 0.000 0.289 125 L C -0.370 176.460 176.870 -0.067 0.000 1.032 125 L CA -0.711 54.070 54.840 -0.098 0.000 0.810 125 L CB 1.762 43.746 42.059 -0.125 0.000 1.205 125 L HN 0.296 nan 8.230 nan 0.000 0.422 126 V N 2.702 122.579 119.914 -0.061 0.000 2.370 126 V HA 0.367 4.488 4.120 0.001 0.000 0.279 126 V C 0.154 176.227 176.094 -0.035 0.000 1.029 126 V CA -0.120 62.156 62.300 -0.039 0.000 0.870 126 V CB 1.561 33.367 31.823 -0.029 0.000 0.984 126 V HN 0.770 nan 8.190 nan 0.000 0.451 127 T N 4.349 118.888 114.554 -0.025 0.000 2.906 127 T HA 0.618 4.969 4.350 0.001 0.000 0.302 127 T C 0.690 175.385 174.700 -0.009 0.000 1.002 127 T CA 0.371 62.461 62.100 -0.016 0.000 0.988 127 T CB 1.204 70.062 68.868 -0.017 0.000 0.972 127 T HN 1.250 nan 8.240 nan 0.000 0.447 128 G N 3.557 112.355 108.800 -0.004 0.000 2.629 128 G HA2 -0.365 3.595 3.960 0.001 0.000 0.313 128 G HA3 -0.365 3.595 3.960 0.001 0.000 0.313 128 G C 1.103 176.000 174.900 -0.006 0.000 1.217 128 G CA 1.042 46.141 45.100 -0.003 0.000 0.994 128 G HN 1.243 nan 8.290 nan 0.000 0.549 129 T N -1.031 113.519 114.554 -0.006 0.000 3.105 129 T HA 0.473 4.823 4.350 0.001 0.000 0.253 129 T C 0.806 175.502 174.700 -0.008 0.000 1.047 129 T CA 1.061 63.157 62.100 -0.007 0.000 0.944 129 T CB 0.209 69.074 68.868 -0.006 0.000 1.016 129 T HN 0.706 nan 8.240 nan 0.000 0.544 130 Q N 1.006 120.801 119.800 -0.008 0.000 2.205 130 Q HA 0.610 4.950 4.340 0.001 0.000 0.249 130 Q C -0.582 175.411 176.000 -0.012 0.000 0.948 130 Q CA -0.702 55.097 55.803 -0.008 0.000 0.895 130 Q CB 1.679 30.413 28.738 -0.005 0.000 1.249 130 Q HN 0.316 nan 8.270 nan 0.000 0.458 131 R N 0.288 120.782 120.500 -0.010 0.000 2.686 131 R HA 0.525 4.866 4.340 0.001 0.000 0.283 131 R C -1.140 175.154 176.300 -0.010 0.000 0.978 131 R CA -0.450 55.642 56.100 -0.013 0.000 0.897 131 R CB 2.303 32.598 30.300 -0.009 0.000 1.192 131 R HN 0.449 nan 8.270 nan 0.000 0.457 132 S N 2.551 118.239 115.700 -0.020 0.000 2.557 132 S HA 0.605 5.076 4.470 0.001 0.000 0.291 132 S C -1.550 173.030 174.600 -0.034 0.000 1.116 132 S CA -0.636 57.552 58.200 -0.020 0.000 0.992 132 S CB 0.794 63.978 63.200 -0.026 0.000 1.028 132 S HN 0.258 nan 8.310 nan 0.000 0.484 133 L N 3.321 124.532 121.223 -0.020 0.000 2.365 133 L HA 0.674 5.014 4.340 0.001 0.000 0.273 133 L C -0.592 176.247 176.870 -0.051 0.000 1.000 133 L CA -0.523 54.302 54.840 -0.025 0.000 0.819 133 L CB 1.401 43.467 42.059 0.012 0.000 1.284 133 L HN 0.828 nan 8.230 nan 0.000 0.418 134 C N 3.266 122.525 119.300 -0.068 0.000 2.522 134 C HA 0.863 5.324 4.460 0.001 0.000 0.344 134 C C -0.140 174.855 174.990 0.010 0.000 1.104 134 C CA -0.635 58.321 59.018 -0.104 0.000 1.317 134 C CB 0.138 27.735 27.740 -0.237 0.000 1.896 134 C HN 0.932 nan 8.230 nan 0.000 0.443 135 A N 5.084 127.885 122.820 -0.031 0.000 2.252 135 A HA 0.590 4.911 4.320 0.001 0.000 0.309 135 A C -0.160 177.415 177.584 -0.014 0.000 1.285 135 A CA -0.151 51.865 52.037 -0.036 0.000 0.900 135 A CB 0.217 19.146 19.000 -0.118 0.000 1.157 135 A HN 0.915 nan 8.150 nan 0.000 0.536 136 N N 3.365 122.042 118.700 -0.039 0.000 2.678 136 N HA 0.287 5.027 4.740 0.001 0.000 0.231 136 N C 0.573 176.018 175.510 -0.108 0.000 1.038 136 N CA -0.421 52.573 53.050 -0.094 0.000 0.932 136 N CB 0.130 38.405 38.487 -0.353 0.000 1.176 136 N HN 0.595 nan 8.380 nan 0.000 0.511 137 L N 2.560 123.756 121.223 -0.046 0.000 2.056 137 L HA -0.035 4.306 4.340 0.001 0.000 0.207 137 L C 1.824 178.679 176.870 -0.025 0.000 1.078 137 L CA 1.025 55.850 54.840 -0.025 0.000 0.749 137 L CB -0.903 41.168 42.059 0.019 0.000 0.901 137 L HN 0.710 nan 8.230 nan 0.000 0.433 138 A N 0.460 123.266 122.820 -0.022 0.000 5.195 138 A HA -0.474 3.846 4.320 0.001 0.000 0.339 138 A C 1.933 179.513 177.584 -0.007 0.000 1.740 138 A CA 2.203 54.226 52.037 -0.022 0.000 0.704 138 A CB -1.975 16.995 19.000 -0.050 0.000 1.441 138 A HN 0.434 nan 8.150 nan 0.000 0.397 139 A N -1.280 121.532 122.820 -0.014 0.000 2.019 139 A HA 0.272 4.593 4.320 0.001 0.000 0.219 139 A C 2.650 180.251 177.584 0.027 0.000 1.164 139 A CA 2.657 54.692 52.037 -0.003 0.000 0.644 139 A CB -1.242 17.744 19.000 -0.022 0.000 0.805 139 A HN 2.371 nan 8.150 nan 0.000 0.449 140 A N 0.068 122.906 122.820 0.031 0.000 2.024 140 A HA -0.201 4.120 4.320 0.001 0.000 0.220 140 A C 1.927 179.575 177.584 0.106 0.000 1.164 140 A CA 1.672 53.760 52.037 0.086 0.000 0.643 140 A CB -0.572 18.476 19.000 0.079 0.000 0.806 140 A HN 0.524 nan 8.150 nan 0.000 0.451 141 N N 0.161 118.899 118.700 0.064 0.000 2.512 141 N HA -0.083 4.657 4.740 0.001 0.000 0.183 141 N C -0.024 175.525 175.510 0.065 0.000 1.073 141 N CA 0.771 53.854 53.050 0.055 0.000 0.911 141 N CB -0.152 38.357 38.487 0.037 0.000 0.964 141 N HN 0.357 nan 8.380 nan 0.000 0.447 142 D N -0.565 119.876 120.400 0.069 0.000 2.319 142 D HA -0.027 4.614 4.640 0.001 0.000 0.230 142 D C 0.048 176.389 176.300 0.068 0.000 1.094 142 D CA -0.105 53.924 54.000 0.048 0.000 0.856 142 D CB -0.507 40.302 40.800 0.016 0.000 0.915 142 D HN 0.185 nan 8.370 nan 0.000 0.517 143 F N 2.410 122.353 119.950 -0.012 0.000 2.529 143 F HA 0.137 4.665 4.527 0.001 0.000 0.365 143 F C 0.744 176.544 175.800 0.000 0.000 1.102 143 F CA -0.054 57.952 58.000 0.010 0.000 1.271 143 F CB 0.620 39.674 39.000 0.089 0.000 1.120 143 F HN -0.211 nan 8.300 nan 0.000 0.579 144 T N 3.647 117.856 114.554 -0.574 0.000 2.893 144 T HA 0.394 4.745 4.350 0.001 0.000 0.291 144 T C -2.236 172.215 174.700 -0.415 0.000 1.028 144 T CA -2.050 59.865 62.100 -0.308 0.000 0.995 144 T CB 1.843 70.600 68.868 -0.186 0.000 1.051 144 T HN 0.278 nan 8.240 nan 0.000 0.470 145 P HA -0.151 nan 4.420 nan 0.000 0.218 145 P C 1.389 178.618 177.300 -0.118 0.000 1.146 145 P CA 1.032 64.108 63.100 -0.040 0.000 0.813 145 P CB 0.122 31.813 31.700 -0.014 0.000 0.778 146 E N -1.322 118.796 120.200 -0.137 0.000 2.153 146 E HA -0.234 4.117 4.350 0.001 0.000 0.194 146 E C 1.912 178.432 176.600 -0.133 0.000 0.988 146 E CA 1.227 57.558 56.400 -0.115 0.000 0.811 146 E CB -1.424 28.223 29.700 -0.088 0.000 0.746 146 E HN 0.457 nan 8.360 nan 0.000 0.466 147 H N 1.221 120.097 119.070 -0.322 0.000 2.390 147 H HA -0.028 4.529 4.556 0.002 0.000 0.298 147 H C 1.886 177.052 175.328 -0.270 0.000 1.106 147 H CA 1.387 57.248 56.048 -0.312 0.000 1.297 147 H CB -0.190 29.270 29.762 -0.503 0.000 1.375 147 H HN 0.077 nan 8.280 nan 0.000 0.509 148 L N -0.527 120.504 121.223 -0.320 0.000 2.478 148 L HA 0.052 4.393 4.340 0.001 0.000 0.223 148 L C 1.996 178.732 176.870 -0.225 0.000 1.140 148 L CA 0.510 55.131 54.840 -0.366 0.000 0.842 148 L CB -0.096 41.820 42.059 -0.237 0.000 0.953 148 L HN 0.196 nan 8.230 nan 0.000 0.452 149 R N 0.034 120.431 120.500 -0.172 0.000 2.334 149 R HA 0.076 4.417 4.340 0.001 0.000 0.216 149 R C 1.011 177.250 176.300 -0.102 0.000 0.905 149 R CA -0.062 55.970 56.100 -0.113 0.000 1.064 149 R CB 0.349 30.596 30.300 -0.088 0.000 1.046 149 R HN 0.321 nan 8.270 nan 0.000 0.508 150 S N 0.283 115.906 115.700 -0.127 0.000 2.576 150 S HA -0.009 4.461 4.470 0.001 0.000 0.272 150 S C 0.571 175.119 174.600 -0.087 0.000 1.352 150 S CA -0.597 57.545 58.200 -0.097 0.000 1.021 150 S CB 1.013 64.153 63.200 -0.100 0.000 0.887 150 S HN -0.001 nan 8.310 nan 0.000 0.542 151 D N 2.503 122.860 120.400 -0.071 0.000 2.123 151 D HA -0.028 4.612 4.640 0.001 0.000 0.196 151 D C 2.125 178.362 176.300 -0.105 0.000 0.992 151 D CA 1.848 55.805 54.000 -0.072 0.000 0.833 151 D CB -1.058 39.706 40.800 -0.060 0.000 0.954 151 D HN 0.774 nan 8.370 nan 0.000 0.455 152 G N 0.602 109.324 108.800 -0.129 0.000 2.404 152 G HA2 -0.254 3.706 3.960 0.001 0.000 0.215 152 G HA3 -0.254 3.706 3.960 0.001 0.000 0.215 152 G C 1.653 176.385 174.900 -0.280 0.000 1.174 152 G CA 0.489 45.445 45.100 -0.241 0.000 0.780 152 G HN 0.162 nan 8.290 nan 0.000 0.537 153 N N 0.828 119.479 118.700 -0.081 0.000 2.188 153 N HA -0.069 4.671 4.740 0.001 0.000 0.184 153 N C 2.369 177.934 175.510 0.091 0.000 1.018 153 N CA 1.102 54.215 53.050 0.104 0.000 0.858 153 N CB -0.327 38.099 38.487 -0.101 0.000 0.989 153 N HN 0.566 nan 8.380 nan 0.000 0.426 154 R N 0.549 121.041 120.500 -0.014 0.000 2.115 154 R HA 0.132 4.473 4.340 0.001 0.000 0.230 154 R C 1.885 178.213 176.300 0.047 0.000 1.111 154 R CA 1.292 57.402 56.100 0.016 0.000 0.976 154 R CB -0.520 29.768 30.300 -0.020 0.000 0.870 154 R HN 0.063 nan 8.270 nan 0.000 0.445 155 A N 1.207 124.013 122.820 -0.022 0.000 1.933 155 A HA -0.142 4.179 4.320 0.001 0.000 0.218 155 A C 1.705 179.342 177.584 0.089 0.000 1.175 155 A CA 0.923 52.944 52.037 -0.026 0.000 0.628 155 A CB -0.646 18.273 19.000 -0.136 0.000 0.814 155 A HN 0.347 nan 8.150 nan 0.000 0.444 156 Y N 0.100 120.481 120.300 0.136 0.000 2.181 156 Y HA -0.116 4.436 4.550 0.003 0.000 0.288 156 Y C 2.217 178.254 175.900 0.229 0.000 1.146 156 Y CA 0.900 59.106 58.100 0.177 0.000 1.164 156 Y CB -0.757 37.862 38.460 0.265 0.000 0.982 156 Y HN 0.190 nan 8.280 nan 0.000 0.515 157 L N -0.601 120.888 121.223 0.442 0.000 2.056 157 L HA -0.257 4.084 4.340 0.001 0.000 0.207 157 L C 2.393 179.483 176.870 0.366 0.000 1.078 157 L CA 1.429 56.539 54.840 0.450 0.000 0.749 157 L CB -0.644 41.601 42.059 0.310 0.000 0.901 157 L HN 0.237 nan 8.230 nan 0.000 0.433 158 Q N -0.381 119.556 119.800 0.228 0.000 2.124 158 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 158 Q C 2.113 178.203 176.000 0.151 0.000 0.977 158 Q CA 1.419 57.319 55.803 0.163 0.000 0.850 158 Q CB -0.264 28.531 28.738 0.094 0.000 0.901 158 Q HN 0.598 nan 8.270 nan 0.000 0.429 159 G N 0.048 108.940 108.800 0.152 0.000 2.880 159 G HA2 0.259 4.219 3.960 0.001 0.000 0.209 159 G HA3 0.259 4.219 3.960 0.001 0.000 0.209 159 G C 0.275 175.215 174.900 0.066 0.000 1.157 159 G CA 0.318 45.483 45.100 0.108 0.000 0.779 159 G HN 0.325 nan 8.290 nan 0.000 0.539 160 A N -0.228 122.625 122.820 0.054 0.000 2.351 160 A HA 0.551 4.872 4.320 0.001 0.000 0.257 160 A C 0.937 178.392 177.584 -0.215 0.000 1.087 160 A CA -0.216 51.736 52.037 -0.143 0.000 0.798 160 A CB 0.571 19.316 19.000 -0.425 0.000 1.033 160 A HN 0.329 nan 8.150 nan 0.000 0.488 161 Q N -0.479 119.151 119.800 -0.282 0.000 2.317 161 Q HA 0.279 4.619 4.340 0.001 0.000 0.220 161 Q C -1.323 174.194 176.000 -0.806 0.000 0.873 161 Q CA 0.522 56.038 55.803 -0.479 0.000 0.936 161 Q CB 0.663 29.089 28.738 -0.521 0.000 1.105 161 Q HN 0.687 nan 8.270 nan 0.000 0.520 162 F N -0.456 119.283 119.950 -0.351 0.000 2.591 162 F HA 0.488 5.016 4.527 0.002 0.000 0.309 162 F C -0.918 174.600 175.800 -0.469 0.000 1.098 162 F CA -1.044 56.830 58.000 -0.210 0.000 0.937 162 F CB 1.558 40.512 39.000 -0.077 0.000 1.250 162 F HN -0.226 nan 8.300 nan 0.000 0.447 163 F N 2.034 122.169 119.950 0.309 0.000 2.556 163 F HA 0.519 5.046 4.527 0.001 0.000 0.314 163 F C -1.224 174.623 175.800 0.079 0.000 1.106 163 F CA -1.144 56.978 58.000 0.203 0.000 0.911 163 F CB 1.971 41.142 39.000 0.284 0.000 1.190 163 F HN 0.359 nan 8.300 nan 0.000 0.448 164 Y N 2.827 123.165 120.300 0.063 0.000 2.386 164 Y HA 0.795 5.344 4.550 -0.001 0.000 0.334 164 Y C -1.814 174.045 175.900 -0.069 0.000 1.002 164 Y CA -1.452 56.611 58.100 -0.062 0.000 1.068 164 Y CB 1.610 40.080 38.460 0.017 0.000 1.203 164 Y HN 0.391 nan 8.280 nan 0.000 0.443 165 V N 4.980 124.494 119.914 -0.666 0.000 2.841 165 V HA 0.546 4.667 4.120 0.001 0.000 0.310 165 V C -0.595 175.182 176.094 -0.529 0.000 1.090 165 V CA -0.834 61.194 62.300 -0.452 0.000 0.930 165 V CB 2.150 33.979 31.823 0.010 0.000 1.014 165 V HN 0.860 nan 8.190 nan 0.000 0.425 166 S N 2.096 117.602 115.700 -0.323 0.000 2.616 166 S HA 0.490 4.960 4.470 0.001 0.000 0.277 166 S C 1.331 175.789 174.600 -0.237 0.000 1.234 166 S CA 0.094 58.147 58.200 -0.245 0.000 1.028 166 S CB 1.558 64.743 63.200 -0.025 0.000 0.988 166 S HN 1.159 nan 8.310 nan 0.000 0.522 167 G N 0.660 109.154 108.800 -0.510 0.000 2.450 167 G HA2 -0.122 3.839 3.960 0.001 0.000 0.220 167 G HA3 -0.122 3.839 3.960 0.001 0.000 0.220 167 G C 0.852 175.470 174.900 -0.469 0.000 1.130 167 G CA 0.414 44.970 45.100 -0.906 0.000 0.760 167 G HN 0.635 nan 8.290 nan 0.000 0.557 168 F N 0.136 119.991 119.950 -0.159 0.000 2.147 168 F HA -0.078 4.453 4.527 0.006 0.000 0.301 168 F C 2.146 178.054 175.800 0.180 0.000 1.084 168 F CA 0.635 58.670 58.000 0.058 0.000 1.268 168 F CB -0.978 38.074 39.000 0.087 0.000 1.009 168 F HN 0.207 nan 8.300 nan 0.000 0.486 169 F N -0.640 119.450 119.950 0.232 0.000 2.451 169 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 169 F C 1.908 177.900 175.800 0.321 0.000 1.101 169 F CA 0.686 58.812 58.000 0.211 0.000 1.436 169 F CB -0.544 38.533 39.000 0.129 0.000 1.074 169 F HN -0.167 nan 8.300 nan 0.000 0.553 170 F N 0.368 120.340 119.950 0.037 0.000 2.216 170 F HA -0.170 4.358 4.527 0.002 0.000 0.300 170 F C 2.522 178.078 175.800 -0.406 0.000 1.085 170 F CA 1.368 59.264 58.000 -0.172 0.000 1.326 170 F CB -1.934 36.900 39.000 -0.276 0.000 1.027 170 F HN -0.106 nan 8.300 nan 0.000 0.497 171 T N -0.464 114.062 114.554 -0.048 0.000 2.759 171 T HA -0.115 4.236 4.350 0.001 0.000 0.269 171 T C 2.252 176.930 174.700 -0.036 0.000 1.042 171 T CA 1.467 63.588 62.100 0.035 0.000 1.140 171 T CB -0.409 68.630 68.868 0.285 0.000 0.864 171 T HN 0.108 nan 8.240 nan 0.000 0.455 172 V N -0.729 119.091 119.914 -0.158 0.000 2.672 172 V HA 0.258 4.379 4.120 0.001 0.000 0.242 172 V C 1.100 176.995 176.094 -0.332 0.000 1.059 172 V CA 0.646 62.805 62.300 -0.235 0.000 1.081 172 V CB 0.643 32.296 31.823 -0.284 0.000 0.752 172 V HN 0.340 nan 8.190 nan 0.000 0.472 173 S N -1.076 114.252 115.700 -0.620 0.000 2.680 173 S HA 0.248 4.719 4.470 0.001 0.000 0.140 173 S C 0.134 174.542 174.600 -0.320 0.000 1.357 173 S CA -0.612 57.341 58.200 -0.411 0.000 1.201 173 S CB -0.055 62.968 63.200 -0.295 0.000 1.547 173 S HN 0.324 nan 8.310 nan 0.000 0.411 174 F N 2.796 122.546 119.950 -0.333 0.000 2.161 174 F HA -0.018 4.509 4.527 0.000 0.000 0.300 174 F C 2.040 177.680 175.800 -0.267 0.000 1.089 174 F CA 2.287 60.042 58.000 -0.408 0.000 1.282 174 F CB 0.042 38.745 39.000 -0.496 0.000 1.010 174 F HN 0.670 nan 8.300 nan 0.000 0.485 175 E N -0.350 119.673 120.200 -0.294 0.000 2.110 175 E HA -0.186 4.165 4.350 0.001 0.000 0.193 175 E C 2.210 178.649 176.600 -0.269 0.000 0.988 175 E CA 1.451 57.670 56.400 -0.302 0.000 0.804 175 E CB -0.144 29.494 29.700 -0.104 0.000 0.745 175 E HN 0.452 nan 8.360 nan 0.000 0.458 176 S N 0.340 115.985 115.700 -0.092 0.000 2.368 176 S HA -0.092 4.378 4.470 0.001 0.000 0.224 176 S C 2.030 176.622 174.600 -0.013 0.000 1.029 176 S CA 0.909 59.145 58.200 0.059 0.000 0.988 176 S CB -0.158 63.276 63.200 0.390 0.000 0.838 176 S HN 0.456 nan 8.310 nan 0.000 0.462 177 A N 1.430 124.251 122.820 0.001 0.000 1.877 177 A HA -0.058 4.263 4.320 0.001 0.000 0.216 177 A C 2.137 179.505 177.584 -0.361 0.000 1.186 177 A CA 1.435 53.481 52.037 0.015 0.000 0.620 177 A CB -0.747 18.353 19.000 0.167 0.000 0.822 177 A HN 0.416 nan 8.150 nan 0.000 0.443 178 L N -0.194 120.595 121.223 -0.724 0.000 2.056 178 L HA -0.085 4.256 4.340 0.001 0.000 0.207 178 L C 2.609 179.110 176.870 -0.614 0.000 1.078 178 L CA 2.566 56.932 54.840 -0.790 0.000 0.749 178 L CB -0.739 40.712 42.059 -1.013 0.000 0.901 178 L HN 0.362 nan 8.230 nan 0.000 0.433 179 S N -1.367 114.058 115.700 -0.457 0.000 2.370 179 S HA -0.165 4.306 4.470 0.001 0.000 0.226 179 S C 1.961 176.338 174.600 -0.371 0.000 1.033 179 S CA 1.662 59.651 58.200 -0.351 0.000 1.011 179 S CB -0.442 62.619 63.200 -0.232 0.000 0.852 179 S HN 0.311 nan 8.310 nan 0.000 0.457 180 V N 1.917 121.620 119.914 -0.352 0.000 2.427 180 V HA -0.052 4.069 4.120 0.001 0.000 0.248 180 V C 2.876 178.626 176.094 -0.572 0.000 1.051 180 V CA 1.610 63.670 62.300 -0.401 0.000 1.048 180 V CB -1.271 30.423 31.823 -0.216 0.000 0.666 180 V HN 0.621 nan 8.190 nan 0.000 0.456 181 A N -0.304 122.021 122.820 -0.825 0.000 1.902 181 A HA -0.225 4.096 4.320 0.001 0.000 0.217 181 A C 2.289 179.453 177.584 -0.700 0.000 1.181 181 A CA 1.874 53.223 52.037 -1.147 0.000 0.623 181 A CB -0.388 17.596 19.000 -1.693 0.000 0.818 181 A HN 0.526 nan 8.150 nan 0.000 0.443 182 K N -0.749 119.168 120.400 -0.806 0.000 2.057 182 K HA -0.168 4.153 4.320 0.001 0.000 0.206 182 K C 2.121 178.525 176.600 -0.326 0.000 1.050 182 K CA 1.520 57.379 56.287 -0.713 0.000 0.935 182 K CB -0.079 32.017 32.500 -0.673 0.000 0.715 182 K HN 0.509 nan 8.250 nan 0.000 0.439 183 E N 1.111 121.126 120.200 -0.307 0.000 2.106 183 E HA -0.140 4.210 4.350 0.001 0.000 0.192 183 E C 1.706 178.229 176.600 -0.128 0.000 0.984 183 E CA 1.402 57.687 56.400 -0.192 0.000 0.806 183 E CB -0.117 29.463 29.700 -0.200 0.000 0.750 183 E HN 0.275 nan 8.360 nan 0.000 0.458 184 A N 0.993 123.702 122.820 -0.185 0.000 1.858 184 A HA -0.074 4.246 4.320 0.001 0.000 0.216 184 A C 2.503 180.142 177.584 0.091 0.000 1.190 184 A CA 2.296 54.339 52.037 0.010 0.000 0.617 184 A CB -1.253 17.814 19.000 0.113 0.000 0.827 184 A HN 0.409 nan 8.150 nan 0.000 0.443 185 A N -0.226 122.646 122.820 0.086 0.000 1.908 185 A HA 0.125 4.446 4.320 0.001 0.000 0.218 185 A C 2.458 180.106 177.584 0.106 0.000 1.181 185 A CA 2.211 54.343 52.037 0.157 0.000 0.627 185 A CB -1.014 18.172 19.000 0.309 0.000 0.818 185 A HN 1.172 nan 8.150 nan 0.000 0.445 186 A N -0.720 122.137 122.820 0.061 0.000 2.121 186 A HA 0.035 4.356 4.320 0.001 0.000 0.218 186 A C 1.958 179.566 177.584 0.040 0.000 1.154 186 A CA 2.028 54.090 52.037 0.042 0.000 0.679 186 A CB -0.770 18.232 19.000 0.005 0.000 0.795 186 A HN 0.822 nan 8.150 nan 0.000 0.458 187 T N -5.396 109.188 114.554 0.050 0.000 3.132 187 T HA 0.444 4.794 4.350 0.001 0.000 0.274 187 T C 1.160 175.897 174.700 0.063 0.000 1.011 187 T CA 0.867 62.998 62.100 0.053 0.000 0.899 187 T CB 0.101 69.007 68.868 0.062 0.000 1.089 187 T HN 1.549 nan 8.240 nan 0.000 0.543 188 G N 2.113 110.957 108.800 0.072 0.000 2.187 188 G HA2 -0.305 3.656 3.960 0.001 0.000 0.261 188 G HA3 -0.305 3.656 3.960 0.001 0.000 0.261 188 G C 0.134 175.080 174.900 0.078 0.000 1.000 188 G CA 0.122 45.266 45.100 0.073 0.000 0.718 188 G HN 0.692 nan 8.290 nan 0.000 0.519 189 R N -0.975 119.596 120.500 0.117 0.000 2.528 189 R HA 0.634 4.975 4.340 0.001 0.000 0.271 189 R C 0.908 177.339 176.300 0.218 0.000 1.056 189 R CA -0.753 55.420 56.100 0.122 0.000 1.117 189 R CB 0.593 31.018 30.300 0.208 0.000 1.085 189 R HN 0.277 nan 8.270 nan 0.000 0.530 190 M N 2.187 121.897 119.600 0.183 0.000 2.200 190 M HA 0.165 4.646 4.480 0.001 0.000 0.355 190 M C -0.822 175.781 176.300 0.506 0.000 1.283 190 M CA 0.308 55.803 55.300 0.324 0.000 1.124 190 M CB 0.459 33.278 32.600 0.365 0.000 1.625 190 M HN 0.398 nan 8.290 nan 0.000 0.463 191 F N 4.930 125.089 119.950 0.348 0.000 2.467 191 F HA 0.655 5.183 4.527 0.003 0.000 0.336 191 F C -1.096 174.916 175.800 0.353 0.000 1.123 191 F CA -0.632 57.593 58.000 0.375 0.000 0.964 191 F CB 1.025 40.188 39.000 0.273 0.000 1.136 191 F HN 0.487 nan 8.300 nan 0.000 0.447 192 M N 7.731 127.207 119.600 -0.207 0.000 2.572 192 M HA 0.646 5.127 4.480 0.001 0.000 0.299 192 M C -0.896 175.407 176.300 0.004 0.000 1.205 192 M CA -0.732 54.620 55.300 0.088 0.000 0.876 192 M CB 2.649 35.451 32.600 0.337 0.000 1.728 192 M HN 0.735 nan 8.290 nan 0.000 0.458 193 M N -0.010 119.744 119.600 0.257 0.000 2.721 193 M HA 0.643 5.124 4.480 0.001 0.000 0.271 193 M C -1.879 174.636 176.300 0.359 0.000 1.259 193 M CA -0.862 54.556 55.300 0.197 0.000 0.835 193 M CB 2.300 35.033 32.600 0.222 0.000 1.689 193 M HN 0.537 nan 8.290 nan 0.000 0.470 194 N N 0.453 119.241 118.700 0.148 0.000 2.272 194 N HA 0.522 5.263 4.740 0.001 0.000 0.305 194 N C -0.158 175.295 175.510 -0.096 0.000 1.103 194 N CA -0.483 52.648 53.050 0.135 0.000 0.791 194 N CB 2.504 41.042 38.487 0.085 0.000 1.356 194 N HN 0.963 nan 8.380 nan 0.000 0.486 195 L N 1.687 122.852 121.223 -0.096 0.000 2.201 195 L HA -0.123 4.217 4.340 0.001 0.000 0.212 195 L C 1.356 177.950 176.870 -0.460 0.000 1.105 195 L CA 0.611 55.320 54.840 -0.220 0.000 0.775 195 L CB -0.256 41.721 42.059 -0.138 0.000 0.913 195 L HN 0.684 nan 8.230 nan 0.000 0.440 196 S N -1.538 113.853 115.700 -0.515 0.000 1.619 196 S HA -0.277 4.194 4.470 0.001 0.000 0.235 196 S C 0.393 174.479 174.600 -0.858 0.000 0.805 196 S CA 1.366 58.982 58.200 -0.974 0.000 1.403 196 S CB -0.905 61.183 63.200 -1.852 0.000 1.782 196 S HN 0.734 nan 8.310 nan 0.000 0.524 197 A N -0.499 121.865 122.820 -0.760 0.000 2.597 197 A HA 0.677 4.997 4.320 0.001 0.000 0.292 197 A C -2.807 174.489 177.584 -0.480 0.000 1.057 197 A CA -0.604 51.125 52.037 -0.512 0.000 0.674 197 A CB 0.427 19.136 19.000 -0.486 0.000 1.278 197 A HN 0.023 nan 8.150 nan 0.000 0.416 198 P HA -0.143 nan 4.420 nan 0.000 0.217 198 P C 1.224 178.388 177.300 -0.228 0.000 1.148 198 P CA 2.038 65.028 63.100 -0.182 0.000 0.828 198 P CB -0.174 31.481 31.700 -0.075 0.000 0.783 199 F N -2.216 117.545 119.950 -0.316 0.000 2.451 199 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 199 F C 1.621 177.072 175.800 -0.581 0.000 1.101 199 F CA 0.527 58.128 58.000 -0.665 0.000 1.436 199 F CB -1.782 36.558 39.000 -1.100 0.000 1.074 199 F HN -0.269 nan 8.300 nan 0.000 0.553 200 V N 2.521 122.034 119.914 -0.668 0.000 2.237 200 V HA -0.171 3.949 4.120 0.001 0.000 0.245 200 V C 0.058 176.121 176.094 -0.051 0.000 1.046 200 V CA 2.320 64.443 62.300 -0.296 0.000 1.007 200 V CB -1.842 29.709 31.823 -0.453 0.000 0.638 200 V HN 0.245 nan 8.190 nan 0.000 0.445 201 P HA -0.152 nan 4.420 nan 0.000 0.221 201 P C 1.515 178.856 177.300 0.068 0.000 1.150 201 P CA 1.271 64.401 63.100 0.050 0.000 0.800 201 P CB 0.009 31.730 31.700 0.035 0.000 0.787 202 Q N -1.635 118.174 119.800 0.015 0.000 2.119 202 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 202 Q C 1.714 177.841 176.000 0.212 0.000 0.972 202 Q CA 1.205 57.064 55.803 0.094 0.000 0.847 202 Q CB -0.316 28.473 28.738 0.084 0.000 0.903 202 Q HN 0.212 nan 8.270 nan 0.000 0.433 203 F N -1.848 117.959 119.950 -0.239 0.000 2.530 203 F HA 0.073 4.601 4.527 0.002 0.000 0.292 203 F C 0.356 175.834 175.800 -0.536 0.000 1.109 203 F CA 0.178 57.859 58.000 -0.531 0.000 1.450 203 F CB 0.368 38.743 39.000 -1.042 0.000 1.114 203 F HN -0.012 nan 8.300 nan 0.000 0.560 204 Y N -0.622 119.828 120.300 0.250 0.000 2.517 204 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 204 Y C 1.424 177.347 175.900 0.039 0.000 0.917 204 Y CA -1.231 56.936 58.100 0.112 0.000 1.131 204 Y CB -0.374 38.188 38.460 0.168 0.000 1.175 204 Y HN -0.185 nan 8.280 nan 0.000 0.620 205 K N 0.919 121.389 120.400 0.117 0.000 2.026 205 K HA -0.170 4.151 4.320 0.001 0.000 0.208 205 K C 0.971 177.563 176.600 -0.013 0.000 1.048 205 K CA 1.635 57.967 56.287 0.075 0.000 0.929 205 K CB 0.135 32.629 32.500 -0.010 0.000 0.713 205 K HN 0.413 nan 8.250 nan 0.000 0.439 206 N N 1.462 120.126 118.700 -0.059 0.000 2.188 206 N HA -0.122 4.619 4.740 0.001 0.000 0.184 206 N C 1.490 176.913 175.510 -0.146 0.000 1.018 206 N CA 0.900 53.892 53.050 -0.097 0.000 0.858 206 N CB -0.545 37.892 38.487 -0.083 0.000 0.989 206 N HN 0.244 nan 8.380 nan 0.000 0.426 207 N N 1.057 119.583 118.700 -0.291 0.000 2.069 207 N HA -0.111 4.630 4.740 0.001 0.000 0.191 207 N C 1.693 177.006 175.510 -0.329 0.000 1.031 207 N CA 0.456 53.036 53.050 -0.783 0.000 0.852 207 N CB -0.569 37.090 38.487 -1.379 0.000 1.018 207 N HN 0.118 nan 8.380 nan 0.000 0.423 208 L N 2.078 123.242 121.223 -0.097 0.000 2.012 208 L HA -0.125 4.216 4.340 0.001 0.000 0.210 208 L C 2.030 178.693 176.870 -0.346 0.000 1.073 208 L CA 1.639 56.370 54.840 -0.181 0.000 0.748 208 L CB -0.888 41.115 42.059 -0.095 0.000 0.891 208 L HN 0.238 nan 8.230 nan 0.000 0.431 209 E N -0.899 119.291 120.200 -0.018 0.000 2.058 209 E HA -0.295 4.056 4.350 0.001 0.000 0.194 209 E C 2.062 178.747 176.600 0.143 0.000 0.997 209 E CA 1.472 57.956 56.400 0.139 0.000 0.801 209 E CB -0.095 29.629 29.700 0.040 0.000 0.746 209 E HN 0.576 nan 8.360 nan 0.000 0.450 210 E N 0.569 120.835 120.200 0.110 0.000 2.150 210 E HA -0.152 4.199 4.350 0.001 0.000 0.193 210 E C 2.012 178.803 176.600 0.320 0.000 0.985 210 E CA 0.553 57.074 56.400 0.203 0.000 0.814 210 E CB 0.055 29.886 29.700 0.218 0.000 0.752 210 E HN 0.220 nan 8.360 nan 0.000 0.466 211 I N -0.156 120.605 120.570 0.318 0.000 3.030 211 I HA -0.123 4.048 4.170 0.001 0.000 0.270 211 I C 1.191 177.577 176.117 0.449 0.000 1.211 211 I CA 0.070 61.599 61.300 0.382 0.000 1.479 211 I CB 0.069 38.275 38.000 0.344 0.000 1.105 211 I HN 0.081 nan 8.210 nan 0.000 0.447 212 F N 2.102 122.224 119.950 0.288 0.000 2.154 212 F HA -0.126 4.402 4.527 0.000 0.000 0.301 212 F C -0.492 175.351 175.800 0.072 0.000 1.087 212 F CA 1.158 59.281 58.000 0.206 0.000 1.274 212 F CB -2.453 36.666 39.000 0.197 0.000 1.009 212 F HN 0.158 nan 8.300 nan 0.000 0.485 213 P HA -0.176 nan 4.420 nan 0.000 0.221 213 P C 0.735 177.840 177.300 -0.324 0.000 1.145 213 P CA 1.565 64.514 63.100 -0.251 0.000 0.795 213 P CB -0.264 31.074 31.700 -0.603 0.000 0.775 214 Y N -2.578 117.806 120.300 0.141 0.000 2.485 214 Y HA 0.171 4.721 4.550 0.001 0.000 0.260 214 Y C 0.756 176.792 175.900 0.227 0.000 1.173 214 Y CA -0.414 57.738 58.100 0.087 0.000 1.252 214 Y CB -0.293 38.110 38.460 -0.095 0.000 1.123 214 Y HN -0.322 nan 8.280 nan 0.000 0.524 215 V N 2.083 122.247 119.914 0.415 0.000 2.385 215 V HA 0.030 4.151 4.120 0.001 0.000 0.269 215 V C 0.496 176.763 176.094 0.289 0.000 1.043 215 V CA -0.235 62.361 62.300 0.493 0.000 0.906 215 V CB 1.124 33.272 31.823 0.542 0.000 0.995 215 V HN 0.365 nan 8.190 nan 0.000 0.467 216 D N 3.120 123.697 120.400 0.294 0.000 2.216 216 D HA 0.046 4.687 4.640 0.001 0.000 0.208 216 D C 0.222 176.572 176.300 0.084 0.000 0.960 216 D CA 1.184 55.293 54.000 0.181 0.000 0.861 216 D CB 0.991 41.923 40.800 0.220 0.000 0.985 216 D HN 0.381 nan 8.370 nan 0.000 0.493 217 V N 1.841 121.784 119.914 0.049 0.000 2.623 217 V HA 0.290 4.410 4.120 0.001 0.000 0.304 217 V C -0.867 175.086 176.094 -0.236 0.000 1.054 217 V CA -0.915 61.271 62.300 -0.190 0.000 0.882 217 V CB 2.634 34.254 31.823 -0.338 0.000 1.002 217 V HN -0.063 nan 8.190 nan 0.000 0.424 218 L N 5.532 126.562 121.223 -0.323 0.000 2.325 218 L HA 0.760 5.101 4.340 0.001 0.000 0.281 218 L C -1.114 175.539 176.870 -0.361 0.000 1.004 218 L CA 0.070 54.792 54.840 -0.196 0.000 0.823 218 L CB 1.056 43.055 42.059 -0.100 0.000 1.236 218 L HN 0.450 nan 8.230 nan 0.000 0.415 219 F N 3.264 123.202 119.950 -0.020 0.000 2.432 219 F HA 0.907 5.437 4.527 0.005 0.000 0.329 219 F C 0.996 176.760 175.800 -0.060 0.000 1.076 219 F CA -0.058 57.908 58.000 -0.058 0.000 1.018 219 F CB 2.069 41.049 39.000 -0.034 0.000 1.201 219 F HN 0.644 nan 8.300 nan 0.000 0.489 220 G N 0.928 109.786 108.800 0.097 0.000 2.466 220 G HA2 0.363 4.324 3.960 0.001 0.000 0.291 220 G HA3 0.363 4.324 3.960 0.001 0.000 0.291 220 G C -1.995 172.874 174.900 -0.051 0.000 1.460 220 G CA -1.149 43.949 45.100 -0.004 0.000 0.791 220 G HN 0.702 nan 8.290 nan 0.000 0.505 221 N N -0.935 117.721 118.700 -0.073 0.000 2.538 221 N HA 0.264 5.005 4.740 0.001 0.000 0.292 221 N C 1.304 176.774 175.510 -0.067 0.000 1.262 221 N CA -0.006 52.996 53.050 -0.080 0.000 0.976 221 N CB 0.716 39.157 38.487 -0.077 0.000 1.161 221 N HN 0.657 nan 8.380 nan 0.000 0.598 222 E N -0.832 119.333 120.200 -0.058 0.000 2.150 222 E HA -0.156 4.194 4.350 0.001 0.000 0.193 222 E C 0.707 177.284 176.600 -0.039 0.000 0.985 222 E CA 1.588 57.962 56.400 -0.043 0.000 0.814 222 E CB -0.919 28.761 29.700 -0.034 0.000 0.752 222 E HN 0.660 nan 8.360 nan 0.000 0.466 223 T N 1.163 115.691 114.554 -0.043 0.000 2.904 223 T HA -0.053 4.298 4.350 0.001 0.000 0.267 223 T C 1.543 176.210 174.700 -0.054 0.000 1.059 223 T CA 1.411 63.488 62.100 -0.039 0.000 1.137 223 T CB -0.033 68.815 68.868 -0.034 0.000 0.879 223 T HN 0.300 nan 8.240 nan 0.000 0.467 224 E N 1.107 121.263 120.200 -0.074 0.000 2.112 224 E HA 0.103 4.454 4.350 0.001 0.000 0.190 224 E C 2.499 179.050 176.600 -0.081 0.000 0.979 224 E CA 0.780 57.121 56.400 -0.099 0.000 0.814 224 E CB -0.178 29.443 29.700 -0.131 0.000 0.762 224 E HN 0.429 nan 8.360 nan 0.000 0.460 225 A N 1.086 123.867 122.820 -0.064 0.000 1.877 225 A HA -0.191 4.130 4.320 0.001 0.000 0.216 225 A C 2.188 179.749 177.584 -0.039 0.000 1.186 225 A CA 1.194 53.200 52.037 -0.053 0.000 0.620 225 A CB -0.650 18.327 19.000 -0.039 0.000 0.822 225 A HN 0.152 nan 8.150 nan 0.000 0.443 226 I N -0.198 120.357 120.570 -0.026 0.000 2.179 226 I HA -0.295 3.876 4.170 0.001 0.000 0.242 226 I C 2.983 179.088 176.117 -0.020 0.000 1.088 226 I CA 1.079 62.373 61.300 -0.010 0.000 1.357 226 I CB -0.360 37.638 38.000 -0.004 0.000 1.051 226 I HN 0.359 nan 8.210 nan 0.000 0.409 227 A N 0.745 123.544 122.820 -0.033 0.000 1.908 227 A HA -0.236 4.085 4.320 0.001 0.000 0.218 227 A C 2.389 179.953 177.584 -0.034 0.000 1.181 227 A CA 1.741 53.759 52.037 -0.032 0.000 0.627 227 A CB -0.914 18.055 19.000 -0.052 0.000 0.818 227 A HN 0.496 nan 8.150 nan 0.000 0.445 228 L N -0.768 120.412 121.223 -0.072 0.000 2.017 228 L HA -0.128 4.213 4.340 0.001 0.000 0.208 228 L C 2.787 179.540 176.870 -0.195 0.000 1.073 228 L CA 1.633 56.398 54.840 -0.126 0.000 0.745 228 L CB -0.430 41.501 42.059 -0.213 0.000 0.894 228 L HN 0.382 nan 8.230 nan 0.000 0.432 229 A N 0.166 122.873 122.820 -0.189 0.000 1.917 229 A HA -0.234 4.087 4.320 0.001 0.000 0.219 229 A C 2.247 179.765 177.584 -0.111 0.000 1.182 229 A CA 1.929 53.837 52.037 -0.214 0.000 0.633 229 A CB -0.475 18.556 19.000 0.053 0.000 0.819 229 A HN 0.440 nan 8.150 nan 0.000 0.448 230 K N -0.273 120.113 120.400 -0.024 0.000 2.026 230 K HA -0.136 4.185 4.320 0.001 0.000 0.208 230 K C 1.717 178.333 176.600 0.028 0.000 1.048 230 K CA 1.348 57.643 56.287 0.014 0.000 0.929 230 K CB -0.442 32.071 32.500 0.021 0.000 0.713 230 K HN 0.464 nan 8.250 nan 0.000 0.439 231 E N 0.090 120.329 120.200 0.065 0.000 2.204 231 E HA -0.077 4.273 4.350 0.001 0.000 0.194 231 E C 1.794 178.446 176.600 0.088 0.000 0.989 231 E CA 0.887 57.349 56.400 0.104 0.000 0.824 231 E CB -0.201 29.602 29.700 0.171 0.000 0.756 231 E HN 0.358 nan 8.360 nan 0.000 0.477 232 F N 0.627 120.438 119.950 -0.232 0.000 2.727 232 F HA 0.119 4.647 4.527 0.001 0.000 0.302 232 F C 0.243 175.909 175.800 -0.223 0.000 1.097 232 F CA -0.331 57.489 58.000 -0.300 0.000 1.330 232 F CB 0.272 38.882 39.000 -0.649 0.000 1.084 232 F HN -0.136 nan 8.300 nan 0.000 0.578 233 N N -0.335 118.374 118.700 0.015 0.000 2.783 233 N HA -0.237 4.504 4.740 0.001 0.000 0.247 233 N C 0.196 175.856 175.510 0.250 0.000 1.089 233 N CA 0.488 53.596 53.050 0.098 0.000 0.690 233 N CB -1.844 36.694 38.487 0.084 0.000 0.991 233 N HN 0.270 nan 8.380 nan 0.000 0.552 234 Y N -0.365 120.001 120.300 0.110 0.000 2.457 234 Y HA 0.109 4.660 4.550 0.001 0.000 0.292 234 Y C 2.209 178.139 175.900 0.050 0.000 1.125 234 Y CA 1.125 59.272 58.100 0.078 0.000 1.254 234 Y CB -0.323 38.175 38.460 0.064 0.000 1.012 234 Y HN 0.437 nan 8.280 nan 0.000 0.555 235 G N 0.339 109.262 108.800 0.204 0.000 2.198 235 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 235 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 235 G C 0.303 175.263 174.900 0.099 0.000 1.025 235 G CA 0.848 46.019 45.100 0.120 0.000 0.769 235 G HN 0.500 nan 8.290 nan 0.000 0.507 236 T N -1.833 112.793 114.554 0.121 0.000 2.894 236 T HA 0.608 4.959 4.350 0.001 0.000 0.309 236 T C 0.320 175.066 174.700 0.078 0.000 1.208 236 T CA -0.098 62.052 62.100 0.083 0.000 1.016 236 T CB 1.586 70.494 68.868 0.067 0.000 1.192 236 T HN 0.101 nan 8.240 nan 0.000 0.491 237 E N 1.062 121.291 120.200 0.049 0.000 2.538 237 E HA 0.110 4.461 4.350 0.001 0.000 0.207 237 E C -0.557 176.059 176.600 0.027 0.000 1.002 237 E CA -0.271 56.151 56.400 0.038 0.000 0.952 237 E CB 0.493 30.209 29.700 0.026 0.000 1.031 237 E HN 0.522 nan 8.360 nan 0.000 0.476 238 D N 1.344 121.760 120.400 0.026 0.000 2.346 238 D HA -0.004 4.637 4.640 0.001 0.000 0.260 238 D C 1.062 177.370 176.300 0.013 0.000 1.252 238 D CA 0.142 54.151 54.000 0.014 0.000 0.895 238 D CB 0.909 41.714 40.800 0.008 0.000 1.097 238 D HN 0.146 nan 8.370 nan 0.000 0.489 239 L N 3.895 125.122 121.223 0.006 0.000 2.093 239 L HA -0.131 4.210 4.340 0.001 0.000 0.208 239 L C 2.566 179.433 176.870 -0.005 0.000 1.085 239 L CA 0.812 55.653 54.840 0.001 0.000 0.755 239 L CB -0.137 41.918 42.059 -0.006 0.000 0.904 239 L HN 0.354 nan 8.230 nan 0.000 0.435 240 R N -0.082 120.414 120.500 -0.007 0.000 2.073 240 R HA -0.212 4.129 4.340 0.001 0.000 0.234 240 R C 2.252 178.538 176.300 -0.024 0.000 1.134 240 R CA 1.570 57.662 56.100 -0.013 0.000 0.952 240 R CB -0.254 30.040 30.300 -0.011 0.000 0.850 240 R HN 0.216 nan 8.270 nan 0.000 0.433 241 E N 1.222 121.406 120.200 -0.025 0.000 2.077 241 E HA -0.145 4.206 4.350 0.001 0.000 0.193 241 E C 1.724 178.284 176.600 -0.067 0.000 0.989 241 E CA 1.295 57.666 56.400 -0.048 0.000 0.800 241 E CB -0.163 29.514 29.700 -0.038 0.000 0.746 241 E HN 0.283 nan 8.360 nan 0.000 0.452 242 I N 0.267 120.829 120.570 -0.014 0.000 2.179 242 I HA -0.183 3.987 4.170 0.001 0.000 0.242 242 I C 2.430 178.543 176.117 -0.007 0.000 1.088 242 I CA 1.315 62.641 61.300 0.042 0.000 1.357 242 I CB -0.722 37.341 38.000 0.104 0.000 1.051 242 I HN 0.308 nan 8.210 nan 0.000 0.409 243 G N 0.978 109.761 108.800 -0.028 0.000 2.469 243 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 243 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 243 G C 1.715 176.572 174.900 -0.072 0.000 1.150 243 G CA 0.913 45.981 45.100 -0.053 0.000 0.763 243 G HN 0.342 nan 8.290 nan 0.000 0.561 244 K N -0.095 120.262 120.400 -0.071 0.000 2.026 244 K HA -0.014 4.307 4.320 0.001 0.000 0.208 244 K C 2.774 179.308 176.600 -0.111 0.000 1.048 244 K CA 0.904 57.143 56.287 -0.080 0.000 0.929 244 K CB -0.143 32.314 32.500 -0.072 0.000 0.713 244 K HN 0.062 nan 8.250 nan 0.000 0.439 245 R N 0.855 121.254 120.500 -0.168 0.000 2.073 245 R HA -0.077 4.264 4.340 0.001 0.000 0.234 245 R C 2.351 178.574 176.300 -0.128 0.000 1.134 245 R CA 1.329 57.282 56.100 -0.244 0.000 0.952 245 R CB -0.679 29.227 30.300 -0.657 0.000 0.850 245 R HN 0.272 nan 8.270 nan 0.000 0.433 246 I N 0.841 121.358 120.570 -0.089 0.000 2.179 246 I HA -0.251 3.920 4.170 0.001 0.000 0.242 246 I C 2.626 178.631 176.117 -0.188 0.000 1.088 246 I CA 1.398 62.605 61.300 -0.155 0.000 1.357 246 I CB -0.526 37.329 38.000 -0.241 0.000 1.051 246 I HN 0.101 nan 8.210 nan 0.000 0.409 247 A N 0.680 123.415 122.820 -0.142 0.000 1.978 247 A HA -0.143 4.178 4.320 0.001 0.000 0.220 247 A C 2.366 179.901 177.584 -0.081 0.000 1.170 247 A CA 1.907 53.877 52.037 -0.112 0.000 0.636 247 A CB -0.712 18.241 19.000 -0.080 0.000 0.810 247 A HN 0.459 nan 8.150 nan 0.000 0.448 248 A N -0.972 121.805 122.820 -0.072 0.000 2.251 248 A HA 0.450 4.771 4.320 0.001 0.000 0.209 248 A C 0.852 178.420 177.584 -0.026 0.000 1.187 248 A CA -0.296 51.714 52.037 -0.045 0.000 0.823 248 A CB -0.411 18.559 19.000 -0.048 0.000 0.846 248 A HN 0.439 nan 8.150 nan 0.000 0.486 249 L N 0.776 121.983 121.223 -0.027 0.000 2.483 249 L HA 0.136 4.477 4.340 0.001 0.000 0.275 249 L C -1.975 174.902 176.870 0.013 0.000 1.220 249 L CA -1.563 53.289 54.840 0.019 0.000 0.833 249 L CB -0.076 42.008 42.059 0.041 0.000 1.102 249 L HN 0.082 nan 8.230 nan 0.000 0.490 250 P HA 0.002 nan 4.420 nan 0.000 0.264 250 P C -1.090 176.199 177.300 -0.017 0.000 1.179 250 P CA 0.289 63.394 63.100 0.007 0.000 0.763 250 P CB 0.384 32.093 31.700 0.015 0.000 0.806 251 K N 2.032 122.412 120.400 -0.034 0.000 2.507 251 K HA 0.148 4.469 4.320 0.001 0.000 0.251 251 K C 0.774 177.333 176.600 -0.068 0.000 0.943 251 K CA -0.488 55.768 56.287 -0.051 0.000 0.794 251 K CB 1.368 33.861 32.500 -0.012 0.000 1.188 251 K HN 0.147 nan 8.250 nan 0.000 0.428 252 E N 2.785 122.901 120.200 -0.139 0.000 2.017 252 E HA -0.184 4.166 4.350 0.001 0.000 0.193 252 E C 0.085 176.688 176.600 0.005 0.000 0.997 252 E CA 1.600 57.941 56.400 -0.097 0.000 0.804 252 E CB -0.018 29.574 29.700 -0.179 0.000 0.757 252 E HN 0.517 nan 8.360 nan 0.000 0.448 253 N N 0.198 118.922 118.700 0.040 0.000 2.663 253 N HA 0.124 4.864 4.740 0.001 0.000 0.250 253 N C 0.589 176.126 175.510 0.045 0.000 1.129 253 N CA 0.562 53.648 53.050 0.061 0.000 0.995 253 N CB 0.556 39.099 38.487 0.094 0.000 1.324 253 N HN 0.252 nan 8.380 nan 0.000 0.512 254 G N 2.143 110.962 108.800 0.031 0.000 2.462 254 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 254 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 254 G C 1.321 176.239 174.900 0.031 0.000 1.121 254 G CA 0.496 45.611 45.100 0.025 0.000 0.758 254 G HN 0.516 nan 8.290 nan 0.000 0.559 255 K N -0.519 119.903 120.400 0.037 0.000 2.362 255 K HA 0.014 4.335 4.320 0.001 0.000 0.200 255 K C 1.129 177.756 176.600 0.045 0.000 1.046 255 K CA 0.133 56.443 56.287 0.038 0.000 0.952 255 K CB 0.102 32.625 32.500 0.039 0.000 0.753 255 K HN 0.145 nan 8.250 nan 0.000 0.466 256 R N 1.492 122.024 120.500 0.054 0.000 2.439 256 R HA 0.151 4.492 4.340 0.001 0.000 0.310 256 R C -1.057 175.276 176.300 0.054 0.000 0.955 256 R CA -0.494 55.643 56.100 0.062 0.000 0.853 256 R CB 0.965 31.315 30.300 0.084 0.000 1.171 256 R HN -0.145 nan 8.270 nan 0.000 0.449 257 K N 3.535 123.962 120.400 0.045 0.000 2.368 257 K HA 0.066 4.387 4.320 0.001 0.000 0.282 257 K C 0.176 176.795 176.600 0.032 0.000 1.035 257 K CA -0.144 56.162 56.287 0.032 0.000 0.973 257 K CB 0.970 33.486 32.500 0.026 0.000 0.957 257 K HN 0.433 nan 8.250 nan 0.000 0.474 258 R N 2.983 123.492 120.500 0.014 0.000 2.623 258 R HA 0.049 4.389 4.340 0.001 0.000 0.271 258 R C -0.326 175.962 176.300 -0.020 0.000 1.043 258 R CA -0.078 56.021 56.100 -0.002 0.000 1.083 258 R CB 0.416 30.696 30.300 -0.034 0.000 0.974 258 R HN 0.435 nan 8.270 nan 0.000 0.436 259 I N 4.996 125.543 120.570 -0.038 0.000 2.404 259 I HA 0.269 4.440 4.170 0.001 0.000 0.293 259 I C -0.376 175.651 176.117 -0.150 0.000 0.992 259 I CA -0.694 60.567 61.300 -0.065 0.000 1.149 259 I CB 1.732 39.707 38.000 -0.041 0.000 1.315 259 I HN 0.361 nan 8.210 nan 0.000 0.446 260 V N 7.400 127.233 119.914 -0.136 0.000 2.448 260 V HA 0.515 4.636 4.120 0.001 0.000 0.295 260 V C -0.023 175.983 176.094 -0.146 0.000 1.025 260 V CA -0.539 61.657 62.300 -0.174 0.000 0.859 260 V CB 2.326 34.064 31.823 -0.142 0.000 0.988 260 V HN 0.440 nan 8.190 nan 0.000 0.431 261 I N 5.840 126.289 120.570 -0.200 0.000 2.389 261 I HA 0.516 4.687 4.170 0.001 0.000 0.288 261 I C -0.749 175.332 176.117 -0.061 0.000 0.999 261 I CA -0.291 60.951 61.300 -0.098 0.000 1.129 261 I CB 1.783 39.736 38.000 -0.079 0.000 1.288 261 I HN 0.441 nan 8.210 nan 0.000 0.444 262 I N 5.656 126.191 120.570 -0.058 0.000 2.382 262 I HA 0.264 4.435 4.170 0.001 0.000 0.286 262 I C 0.425 176.467 176.117 -0.126 0.000 1.002 262 I CA -0.498 60.756 61.300 -0.077 0.000 1.135 262 I CB 1.957 39.926 38.000 -0.052 0.000 1.288 262 I HN 0.547 nan 8.210 nan 0.000 0.448 263 T N 2.308 116.743 114.554 -0.197 0.000 2.913 263 T HA 0.382 4.733 4.350 0.001 0.000 0.287 263 T C 0.019 174.635 174.700 -0.139 0.000 1.008 263 T CA -0.543 61.402 62.100 -0.257 0.000 1.067 263 T CB 1.482 70.115 68.868 -0.393 0.000 0.996 263 T HN 0.655 nan 8.240 nan 0.000 0.513 264 Q N 1.352 121.085 119.800 -0.111 0.000 2.227 264 Q HA 0.368 4.709 4.340 0.001 0.000 0.332 264 Q C 1.122 177.091 176.000 -0.052 0.000 0.878 264 Q CA -0.465 55.299 55.803 -0.064 0.000 1.120 264 Q CB 0.668 29.383 28.738 -0.039 0.000 1.315 264 Q HN 1.202 nan 8.270 nan 0.000 0.414 265 G N 2.241 111.003 108.800 -0.063 0.000 2.629 265 G HA2 -0.475 3.486 3.960 0.001 0.000 0.313 265 G HA3 -0.475 3.486 3.960 0.001 0.000 0.313 265 G C 0.976 175.859 174.900 -0.029 0.000 1.217 265 G CA 0.927 46.002 45.100 -0.043 0.000 0.994 265 G HN 0.632 nan 8.290 nan 0.000 0.549 266 S N 0.681 116.372 115.700 -0.015 0.000 2.522 266 S HA 0.219 4.690 4.470 0.001 0.000 0.227 266 S C 0.627 175.231 174.600 0.006 0.000 0.986 266 S CA 1.370 59.569 58.200 -0.001 0.000 0.929 266 S CB 0.065 63.266 63.200 0.001 0.000 0.769 266 S HN 0.603 nan 8.310 nan 0.000 0.529 267 D N 2.864 123.263 120.400 -0.001 0.000 2.423 267 D HA 0.420 5.061 4.640 0.001 0.000 0.255 267 D C -2.701 173.607 176.300 0.014 0.000 1.174 267 D CA -1.813 52.191 54.000 0.006 0.000 1.008 267 D CB 0.178 40.977 40.800 -0.001 0.000 1.101 267 D HN 0.070 nan 8.370 nan 0.000 0.516 268 P HA 0.008 nan 4.420 nan 0.000 0.266 268 P C -0.416 176.918 177.300 0.057 0.000 1.195 268 P CA -0.126 63.011 63.100 0.061 0.000 0.768 268 P CB 0.507 32.239 31.700 0.053 0.000 0.838 269 V N 4.676 124.653 119.914 0.103 0.000 2.637 269 V HA 0.054 4.174 4.120 0.001 0.000 0.296 269 V C 0.559 176.762 176.094 0.182 0.000 1.046 269 V CA 0.201 62.539 62.300 0.064 0.000 1.066 269 V CB -0.110 31.734 31.823 0.036 0.000 0.968 269 V HN 0.297 nan 8.190 nan 0.000 0.483 270 L N 5.766 127.049 121.223 0.099 0.000 2.307 270 L HA 0.583 4.923 4.340 0.001 0.000 0.284 270 L C -0.562 176.391 176.870 0.139 0.000 1.023 270 L CA -0.606 54.308 54.840 0.124 0.000 0.810 270 L CB 1.521 43.608 42.059 0.047 0.000 1.231 270 L HN 0.463 nan 8.230 nan 0.000 0.423 271 L N 4.878 126.228 121.223 0.211 0.000 2.305 271 L HA 0.643 4.984 4.340 0.001 0.000 0.284 271 L C -0.924 176.009 176.870 0.106 0.000 1.013 271 L CA -0.041 54.909 54.840 0.184 0.000 0.819 271 L CB 1.299 43.568 42.059 0.351 0.000 1.227 271 L HN 0.380 nan 8.230 nan 0.000 0.417 272 I N 4.403 124.999 120.570 0.043 0.000 2.406 272 I HA 0.480 4.650 4.170 0.001 0.000 0.290 272 I C -0.299 175.821 176.117 0.005 0.000 0.999 272 I CA -0.268 61.041 61.300 0.014 0.000 1.124 272 I CB 1.819 39.807 38.000 -0.019 0.000 1.289 272 I HN 0.614 nan 8.210 nan 0.000 0.441 273 E N 4.762 124.971 120.200 0.015 0.000 2.171 273 E HA 0.743 5.094 4.350 0.001 0.000 0.271 273 E C -0.582 176.016 176.600 -0.003 0.000 0.916 273 E CA -1.013 55.394 56.400 0.012 0.000 0.774 273 E CB 1.619 31.339 29.700 0.033 0.000 1.128 273 E HN 0.747 nan 8.360 nan 0.000 0.403 274 A N 2.496 125.309 122.820 -0.011 0.000 2.531 274 A HA 0.395 4.716 4.320 0.001 0.000 0.236 274 A C 1.137 178.719 177.584 -0.004 0.000 1.062 274 A CA 0.893 52.921 52.037 -0.015 0.000 0.760 274 A CB -0.325 18.665 19.000 -0.016 0.000 0.995 274 A HN 1.105 nan 8.150 nan 0.000 0.501 275 G N 0.570 109.365 108.800 -0.008 0.000 2.141 275 G HA2 -0.036 3.925 3.960 0.001 0.000 0.242 275 G HA3 -0.036 3.925 3.960 0.001 0.000 0.242 275 G C 0.441 175.340 174.900 -0.001 0.000 0.982 275 G CA 1.161 46.259 45.100 -0.003 0.000 0.662 275 G HN 2.535 nan 8.290 nan 0.000 0.527 276 T N -3.207 111.345 114.554 -0.003 0.000 2.901 276 T HA 0.640 4.991 4.350 0.001 0.000 0.293 276 T C -0.496 174.199 174.700 -0.008 0.000 1.084 276 T CA 0.286 62.386 62.100 -0.001 0.000 1.008 276 T CB 2.512 71.384 68.868 0.006 0.000 1.170 276 T HN 0.081 nan 8.240 nan 0.000 0.509 277 D N 0.423 120.818 120.400 -0.008 0.000 2.696 277 D HA 0.236 4.877 4.640 0.001 0.000 0.269 277 D C -0.397 175.896 176.300 -0.011 0.000 1.319 277 D CA -0.355 53.637 54.000 -0.014 0.000 0.826 277 D CB -0.211 40.580 40.800 -0.015 0.000 1.086 277 D HN 0.535 nan 8.370 nan 0.000 0.481 278 N N 0.343 119.039 118.700 -0.007 0.000 2.609 278 N HA 0.180 4.921 4.740 0.001 0.000 0.268 278 N C -1.517 173.993 175.510 0.000 0.000 1.106 278 N CA -0.481 52.566 53.050 -0.006 0.000 0.823 278 N CB 1.355 39.838 38.487 -0.006 0.000 1.263 278 N HN -0.232 nan 8.380 nan 0.000 0.533 279 V N 3.964 123.878 119.914 -0.001 0.000 2.508 279 V HA 0.316 4.437 4.120 0.001 0.000 0.281 279 V C 0.883 176.982 176.094 0.008 0.000 1.041 279 V CA -0.181 62.126 62.300 0.011 0.000 1.016 279 V CB 0.261 32.089 31.823 0.008 0.000 0.984 279 V HN 0.481 nan 8.190 nan 0.000 0.478 280 R N 3.673 124.192 120.500 0.031 0.000 2.457 280 R HA 0.570 4.911 4.340 0.001 0.000 0.284 280 R C -0.465 175.830 176.300 -0.007 0.000 1.024 280 R CA -0.526 55.562 56.100 -0.021 0.000 1.025 280 R CB 1.424 31.721 30.300 -0.005 0.000 1.063 280 R HN 0.717 nan 8.270 nan 0.000 0.493 281 E N 1.828 121.932 120.200 -0.161 0.000 2.212 281 E HA 0.312 4.663 4.350 0.001 0.000 0.268 281 E C -1.235 175.173 176.600 -0.321 0.000 0.902 281 E CA -0.586 55.765 56.400 -0.082 0.000 0.779 281 E CB 1.663 31.330 29.700 -0.056 0.000 1.172 281 E HN 0.300 nan 8.360 nan 0.000 0.409 282 F N 2.586 122.573 119.950 0.063 0.000 2.434 282 F HA 0.316 4.844 4.527 0.002 0.000 0.367 282 F C -2.208 173.636 175.800 0.073 0.000 1.093 282 F CA -2.443 55.608 58.000 0.085 0.000 1.085 282 F CB 1.085 40.165 39.000 0.134 0.000 1.322 282 F HN 0.169 nan 8.300 nan 0.000 0.452 283 P HA 0.053 nan 4.420 nan 0.000 0.267 283 P C -0.710 176.674 177.300 0.140 0.000 1.200 283 P CA -0.094 63.072 63.100 0.110 0.000 0.772 283 P CB 1.216 32.956 31.700 0.066 0.000 0.855 284 V N 2.759 122.735 119.914 0.104 0.000 2.680 284 V HA 0.265 4.386 4.120 0.001 0.000 0.309 284 V C -0.612 175.527 176.094 0.074 0.000 1.052 284 V CA -0.751 61.610 62.300 0.103 0.000 0.908 284 V CB 1.632 33.506 31.823 0.086 0.000 1.001 284 V HN 0.387 nan 8.190 nan 0.000 0.431 285 Q N 4.631 124.477 119.800 0.077 0.000 2.300 285 Q HA 0.158 4.499 4.340 0.001 0.000 0.262 285 Q C -0.133 175.890 176.000 0.038 0.000 1.109 285 Q CA 0.133 55.970 55.803 0.056 0.000 0.905 285 Q CB 0.484 29.258 28.738 0.060 0.000 1.280 285 Q HN 0.659 nan 8.270 nan 0.000 0.426 286 K N 3.725 124.142 120.400 0.028 0.000 2.453 286 K HA -0.002 4.319 4.320 0.001 0.000 0.280 286 K C -0.759 175.848 176.600 0.012 0.000 1.045 286 K CA -0.038 56.260 56.287 0.017 0.000 1.059 286 K CB 0.318 32.826 32.500 0.013 0.000 0.901 286 K HN 0.541 nan 8.250 nan 0.000 0.475 287 L N 4.907 126.132 121.223 0.005 0.000 2.313 287 L HA 0.201 4.541 4.340 0.001 0.000 0.282 287 L C 0.659 177.527 176.870 -0.003 0.000 1.092 287 L CA -0.425 54.414 54.840 -0.002 0.000 0.831 287 L CB 1.114 43.166 42.059 -0.012 0.000 1.159 287 L HN 0.846 nan 8.230 nan 0.000 0.442 296 N N 0.981 119.668 118.700 -0.021 0.000 2.411 296 N HA 0.357 5.098 4.740 0.001 0.000 0.265 296 N C 1.169 176.674 175.510 -0.008 0.000 1.266 296 N CA 2.121 55.163 53.050 -0.012 0.000 0.889 296 N CB 0.122 38.600 38.487 -0.014 0.000 1.069 296 N HN 1.112 nan 8.380 nan 0.000 0.476 297 G N 2.064 110.867 108.800 0.006 0.000 2.160 297 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 297 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 297 G C 1.063 175.969 174.900 0.009 0.000 1.022 297 G CA 0.668 45.779 45.100 0.018 0.000 0.741 297 G HN 0.851 nan 8.290 nan 0.000 0.508 298 A N -0.053 122.766 122.820 -0.001 0.000 1.883 298 A HA 0.220 4.540 4.320 0.001 0.000 0.217 298 A C 2.820 180.425 177.584 0.035 0.000 1.186 298 A CA 2.386 54.422 52.037 -0.001 0.000 0.624 298 A CB -0.954 18.038 19.000 -0.012 0.000 0.822 298 A HN 1.668 nan 8.150 nan 0.000 0.444 299 G N -0.280 108.535 108.800 0.025 0.000 2.422 299 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 299 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 299 G C 1.092 176.027 174.900 0.057 0.000 1.146 299 G CA 1.220 46.339 45.100 0.032 0.000 0.769 299 G HN 0.497 nan 8.290 nan 0.000 0.547 300 D N 1.123 121.549 120.400 0.044 0.000 2.144 300 D HA -0.013 4.628 4.640 0.001 0.000 0.200 300 D C 2.780 179.078 176.300 -0.004 0.000 0.978 300 D CA 1.168 55.188 54.000 0.033 0.000 0.833 300 D CB -0.447 40.389 40.800 0.060 0.000 0.961 300 D HN 0.324 nan 8.370 nan 0.000 0.470 301 A N 0.511 123.337 122.820 0.010 0.000 1.930 301 A HA -0.126 4.195 4.320 0.001 0.000 0.217 301 A C 2.050 179.615 177.584 -0.032 0.000 1.175 301 A CA 0.738 52.765 52.037 -0.016 0.000 0.627 301 A CB -0.937 18.038 19.000 -0.043 0.000 0.815 301 A HN 0.229 nan 8.150 nan 0.000 0.443 302 F N 0.833 120.715 119.950 -0.112 0.000 2.095 302 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 302 F C 2.180 177.869 175.800 -0.185 0.000 1.104 302 F CA 2.191 60.122 58.000 -0.116 0.000 1.232 302 F CB -0.336 38.602 39.000 -0.103 0.000 0.987 302 F HN 0.031 nan 8.300 nan 0.000 0.475 303 V N 0.598 120.363 119.914 -0.249 0.000 2.343 303 V HA -0.228 3.893 4.120 0.001 0.000 0.247 303 V C 2.797 178.613 176.094 -0.463 0.000 1.051 303 V CA 1.904 63.821 62.300 -0.639 0.000 1.036 303 V CB -1.685 29.608 31.823 -0.883 0.000 0.654 303 V HN 0.575 nan 8.190 nan 0.000 0.451 304 G N 0.171 108.805 108.800 -0.277 0.000 2.469 304 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 304 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 304 G C 1.627 176.425 174.900 -0.170 0.000 1.150 304 G CA 1.093 46.092 45.100 -0.169 0.000 0.763 304 G HN 0.590 nan 8.290 nan 0.000 0.561 305 G N 0.281 108.958 108.800 -0.205 0.000 2.421 305 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 305 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 305 G C 1.630 176.337 174.900 -0.321 0.000 1.171 305 G CA 0.893 45.850 45.100 -0.238 0.000 0.775 305 G HN 0.390 nan 8.290 nan 0.000 0.543 306 F N 1.068 120.686 119.950 -0.553 0.000 2.095 306 F HA -0.058 4.470 4.527 0.000 0.000 0.298 306 F C 2.457 178.056 175.800 -0.334 0.000 1.104 306 F CA 1.423 59.142 58.000 -0.468 0.000 1.232 306 F CB -0.103 38.601 39.000 -0.494 0.000 0.987 306 F HN 0.049 nan 8.300 nan 0.000 0.475 307 L N -0.228 120.947 121.223 -0.080 0.000 2.093 307 L HA -0.156 4.185 4.340 0.001 0.000 0.208 307 L C 2.795 179.493 176.870 -0.286 0.000 1.085 307 L CA 0.933 55.669 54.840 -0.174 0.000 0.755 307 L CB -1.081 40.858 42.059 -0.200 0.000 0.904 307 L HN 0.259 nan 8.230 nan 0.000 0.435 308 A N -0.577 122.097 122.820 -0.243 0.000 1.940 308 A HA -0.225 4.096 4.320 0.001 0.000 0.219 308 A C 2.237 179.667 177.584 -0.256 0.000 1.176 308 A CA 1.437 53.341 52.037 -0.221 0.000 0.631 308 A CB -0.283 18.610 19.000 -0.177 0.000 0.814 308 A HN 0.391 nan 8.150 nan 0.000 0.446 309 Q N -1.224 118.387 119.800 -0.315 0.000 2.212 309 Q HA 0.020 4.361 4.340 0.001 0.000 0.199 309 Q C 2.030 177.823 176.000 -0.344 0.000 0.950 309 Q CA 0.858 56.482 55.803 -0.298 0.000 0.863 309 Q CB -0.558 27.998 28.738 -0.303 0.000 0.944 309 Q HN 0.582 nan 8.270 nan 0.000 0.465 310 L N 0.352 121.291 121.223 -0.473 0.000 2.046 310 L HA -0.131 4.210 4.340 0.001 0.000 0.208 310 L C 1.842 178.429 176.870 -0.473 0.000 1.077 310 L CA 1.234 55.787 54.840 -0.478 0.000 0.747 310 L CB -0.552 41.195 42.059 -0.520 0.000 0.896 310 L HN 0.101 nan 8.230 nan 0.000 0.432 311 L N -0.665 120.229 121.223 -0.548 0.000 2.191 311 L HA -0.167 4.173 4.340 0.001 0.000 0.212 311 L C 2.153 178.921 176.870 -0.170 0.000 1.103 311 L CA 1.513 56.083 54.840 -0.449 0.000 0.769 311 L CB -0.772 41.074 42.059 -0.355 0.000 0.908 311 L HN 0.423 nan 8.230 nan 0.000 0.438 312 Q N -1.141 118.559 119.800 -0.166 0.000 2.247 312 Q HA 0.128 4.468 4.340 0.001 0.000 0.205 312 Q C 0.472 176.427 176.000 -0.075 0.000 0.896 312 Q CA 0.262 56.005 55.803 -0.100 0.000 0.950 312 Q CB 0.214 28.886 28.738 -0.111 0.000 1.054 312 Q HN 0.332 nan 8.270 nan 0.000 0.482 313 S N 1.109 116.773 115.700 -0.061 0.000 3.533 313 S HA -0.173 4.298 4.470 0.001 0.000 0.347 313 S C 0.133 174.700 174.600 -0.055 0.000 1.101 313 S CA 0.698 58.883 58.200 -0.024 0.000 1.009 313 S CB -0.897 62.312 63.200 0.016 0.000 0.916 313 S HN 0.406 nan 8.310 nan 0.000 0.496 314 R N 1.786 122.223 120.500 -0.105 0.000 2.577 314 R HA 0.457 4.798 4.340 0.001 0.000 0.269 314 R C 1.213 177.452 176.300 -0.102 0.000 1.084 314 R CA 0.079 56.120 56.100 -0.098 0.000 1.163 314 R CB -0.237 29.994 30.300 -0.114 0.000 1.100 314 R HN 0.549 nan 8.270 nan 0.000 0.547 315 T N -3.024 111.490 114.554 -0.066 0.000 2.788 315 T HA 0.040 4.391 4.350 0.001 0.000 0.287 315 T C 1.418 176.072 174.700 -0.077 0.000 1.007 315 T CA -0.668 61.407 62.100 -0.041 0.000 1.005 315 T CB 0.865 69.736 68.868 0.004 0.000 1.012 315 T HN 0.266 nan 8.240 nan 0.000 0.530 316 V N 1.431 121.326 119.914 -0.032 0.000 2.392 316 V HA -0.188 3.932 4.120 0.001 0.000 0.249 316 V C 2.426 178.497 176.094 -0.039 0.000 1.059 316 V CA 2.686 64.966 62.300 -0.032 0.000 1.051 316 V CB -1.088 30.795 31.823 0.100 0.000 0.658 316 V HN 1.058 nan 8.190 nan 0.000 0.455 317 D N -0.675 119.766 120.400 0.068 0.000 2.144 317 D HA -0.142 4.498 4.640 0.001 0.000 0.200 317 D C 2.031 178.361 176.300 0.050 0.000 0.978 317 D CA 1.661 55.757 54.000 0.159 0.000 0.833 317 D CB -0.486 40.532 40.800 0.363 0.000 0.961 317 D HN 0.436 nan 8.370 nan 0.000 0.470 318 V N 1.097 121.020 119.914 0.015 0.000 2.453 318 V HA -0.225 3.896 4.120 0.001 0.000 0.247 318 V C 3.019 179.054 176.094 -0.099 0.000 1.048 318 V CA 1.314 63.626 62.300 0.020 0.000 1.049 318 V CB -0.562 31.263 31.823 0.004 0.000 0.672 318 V HN 0.369 nan 8.190 nan 0.000 0.457 319 C N 0.018 119.153 119.300 -0.274 0.000 2.413 319 C HA -0.141 4.320 4.460 0.001 0.000 0.276 319 C C 2.571 177.344 174.990 -0.362 0.000 1.248 319 C CA 0.955 59.646 59.018 -0.545 0.000 1.742 319 C CB -0.941 26.075 27.740 -1.207 0.000 2.017 319 C HN 0.518 nan 8.230 nan 0.000 0.481 320 I N 0.606 121.043 120.570 -0.222 0.000 2.286 320 I HA -0.172 3.999 4.170 0.001 0.000 0.245 320 I C 2.490 178.518 176.117 -0.147 0.000 1.104 320 I CA 1.454 62.647 61.300 -0.178 0.000 1.397 320 I CB -0.403 37.286 38.000 -0.518 0.000 1.072 320 I HN 0.353 nan 8.210 nan 0.000 0.417 321 K N -0.081 120.268 120.400 -0.084 0.000 2.057 321 K HA -0.214 4.107 4.320 0.001 0.000 0.207 321 K C 2.299 178.882 176.600 -0.028 0.000 1.049 321 K CA 1.558 57.916 56.287 0.117 0.000 0.931 321 K CB -0.483 32.186 32.500 0.282 0.000 0.714 321 K HN 0.399 nan 8.250 nan 0.000 0.440 322 C N 0.780 119.845 119.300 -0.393 0.000 2.425 322 C HA -0.053 4.408 4.460 0.001 0.000 0.277 322 C C 2.720 177.448 174.990 -0.437 0.000 1.280 322 C CA 1.249 59.636 59.018 -1.053 0.000 1.744 322 C CB -1.354 25.692 27.740 -1.156 0.000 1.989 322 C HN 0.657 nan 8.230 nan 0.000 0.491 323 G N 0.500 109.033 108.800 -0.444 0.000 2.446 323 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 323 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 323 G C 1.516 176.370 174.900 -0.076 0.000 1.168 323 G CA 1.289 46.007 45.100 -0.637 0.000 0.771 323 G HN 0.590 nan 8.290 nan 0.000 0.551 324 I N -1.029 119.640 120.570 0.167 0.000 2.252 324 I HA -0.101 4.070 4.170 0.001 0.000 0.245 324 I C 2.500 178.731 176.117 0.190 0.000 1.102 324 I CA 1.111 62.588 61.300 0.295 0.000 1.385 324 I CB -0.242 37.936 38.000 0.297 0.000 1.064 324 I HN 0.422 nan 8.210 nan 0.000 0.414 325 W N 1.928 123.215 121.300 -0.022 0.000 2.338 325 W HA -0.252 4.413 4.660 0.008 0.000 0.304 325 W C 2.505 179.010 176.519 -0.024 0.000 1.212 325 W CA 1.982 59.322 57.345 -0.008 0.000 1.264 325 W CB -0.180 29.263 29.460 -0.027 0.000 1.142 325 W HN 0.084 nan 8.180 nan 0.000 0.512 326 A N 0.744 123.513 122.820 -0.085 0.000 1.898 326 A HA -0.004 4.317 4.320 0.001 0.000 0.216 326 A C 2.120 179.546 177.584 -0.263 0.000 1.181 326 A CA 2.382 54.248 52.037 -0.286 0.000 0.620 326 A CB -1.564 17.421 19.000 -0.024 0.000 0.819 326 A HN 0.443 nan 8.150 nan 0.000 0.442 327 A N 0.069 122.829 122.820 -0.101 0.000 1.908 327 A HA -0.211 4.110 4.320 0.001 0.000 0.218 327 A C 2.252 179.759 177.584 -0.128 0.000 1.181 327 A CA 1.678 53.680 52.037 -0.059 0.000 0.627 327 A CB -0.500 18.542 19.000 0.071 0.000 0.818 327 A HN 0.563 nan 8.150 nan 0.000 0.445 328 R N -0.683 119.729 120.500 -0.146 0.000 2.092 328 R HA -0.081 4.260 4.340 0.001 0.000 0.231 328 R C 2.017 178.166 176.300 -0.251 0.000 1.119 328 R CA 1.155 57.162 56.100 -0.155 0.000 0.970 328 R CB -0.268 29.977 30.300 -0.092 0.000 0.864 328 R HN 0.502 nan 8.270 nan 0.000 0.440 329 E N 0.881 120.820 120.200 -0.436 0.000 2.051 329 E HA -0.167 4.184 4.350 0.001 0.000 0.192 329 E C 2.044 178.418 176.600 -0.377 0.000 0.991 329 E CA 0.948 57.066 56.400 -0.469 0.000 0.799 329 E CB -0.127 29.143 29.700 -0.716 0.000 0.748 329 E HN 0.240 nan 8.360 nan 0.000 0.449 330 I N 1.016 121.366 120.570 -0.366 0.000 2.286 330 I HA -0.206 3.965 4.170 0.001 0.000 0.248 330 I C 2.426 178.426 176.117 -0.194 0.000 1.115 330 I CA 0.854 61.971 61.300 -0.305 0.000 1.392 330 I CB -0.723 37.129 38.000 -0.247 0.000 1.065 330 I HN 0.074 nan 8.210 nan 0.000 0.418 331 I N 0.104 120.579 120.570 -0.158 0.000 2.252 331 I HA -0.315 3.856 4.170 0.001 0.000 0.245 331 I C 2.564 178.619 176.117 -0.104 0.000 1.102 331 I CA 1.111 62.347 61.300 -0.106 0.000 1.385 331 I CB -0.247 37.705 38.000 -0.080 0.000 1.064 331 I HN 0.202 nan 8.210 nan 0.000 0.414 332 Q N 0.734 120.459 119.800 -0.126 0.000 1.967 332 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 332 Q C 2.170 178.103 176.000 -0.111 0.000 0.985 332 Q CA 1.734 57.473 55.803 -0.108 0.000 0.839 332 Q CB -0.014 28.654 28.738 -0.116 0.000 0.906 332 Q HN 0.368 nan 8.270 nan 0.000 0.423 333 R N -0.831 119.575 120.500 -0.156 0.000 2.308 333 R HA 0.284 4.625 4.340 0.001 0.000 0.202 333 R C 0.966 177.178 176.300 -0.146 0.000 0.898 333 R CA 0.533 56.544 56.100 -0.149 0.000 1.046 333 R CB 0.579 30.767 30.300 -0.187 0.000 1.026 333 R HN 0.119 nan 8.270 nan 0.000 0.512 334 S N -0.317 115.291 115.700 -0.154 0.000 3.790 334 S HA -0.259 4.212 4.470 0.001 0.000 0.628 334 S C 1.443 175.988 174.600 -0.092 0.000 2.348 334 S CA 1.224 59.361 58.200 -0.106 0.000 3.927 334 S CB -1.530 61.633 63.200 -0.062 0.000 0.236 334 S HN 0.546 nan 8.310 nan 0.000 0.953 335 G N 0.064 108.860 108.800 -0.005 0.000 2.432 335 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 335 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 335 G C 1.735 176.679 174.900 0.073 0.000 1.135 335 G CA 1.465 46.626 45.100 0.102 0.000 0.767 335 G HN 0.886 nan 8.290 nan 0.000 0.550 336 C N 1.253 120.529 119.300 -0.040 0.000 2.410 336 C HA -0.067 4.394 4.460 0.001 0.000 0.281 336 C C 3.164 178.050 174.990 -0.172 0.000 1.318 336 C CA 1.479 60.456 59.018 -0.068 0.000 1.776 336 C CB -1.231 26.471 27.740 -0.063 0.000 1.942 336 C HN 0.533 nan 8.230 nan 0.000 0.508 337 T N 1.066 115.397 114.554 -0.373 0.000 2.737 337 T HA -0.211 4.140 4.350 0.001 0.000 0.269 337 T C 1.228 175.314 174.700 -1.023 0.000 1.040 337 T CA 1.599 63.260 62.100 -0.731 0.000 1.142 337 T CB -0.507 67.702 68.868 -1.098 0.000 0.861 337 T HN 0.491 nan 8.240 nan 0.000 0.456 338 F N 1.701 121.213 119.950 -0.730 0.000 2.451 338 F HA 0.060 4.583 4.527 -0.006 0.000 0.299 338 F C 2.364 178.079 175.800 -0.141 0.000 1.101 338 F CA 0.475 58.072 58.000 -0.671 0.000 1.436 338 F CB -0.507 38.270 39.000 -0.372 0.000 1.074 338 F HN 0.286 nan 8.300 nan 0.000 0.553 339 E N -0.105 120.129 120.200 0.057 0.000 2.250 339 E HA 0.075 4.426 4.350 0.001 0.000 0.192 339 E C 1.853 178.562 176.600 0.181 0.000 0.986 339 E CA 0.303 56.777 56.400 0.123 0.000 0.849 339 E CB -0.199 29.540 29.700 0.065 0.000 0.797 339 E HN 0.328 nan 8.360 nan 0.000 0.482 340 G N 1.545 110.463 108.800 0.197 0.000 2.683 340 G HA2 0.034 3.995 3.960 0.001 0.000 0.260 340 G HA3 0.034 3.995 3.960 0.001 0.000 0.260 340 G C -0.476 174.679 174.900 0.424 0.000 1.238 340 G CA -0.389 44.879 45.100 0.280 0.000 0.934 340 G HN 0.011 nan 8.290 nan 0.000 0.534 341 E N 0.524 120.897 120.200 0.288 0.000 2.133 341 E HA 0.392 4.743 4.350 0.001 0.000 0.274 341 E C -2.155 174.511 176.600 0.111 0.000 0.930 341 E CA -2.031 54.459 56.400 0.149 0.000 0.770 341 E CB 1.158 30.905 29.700 0.079 0.000 1.104 341 E HN 0.199 nan 8.360 nan 0.000 0.403 342 P HA 0.013 nan 4.420 nan 0.000 0.263 342 P C -0.515 176.729 177.300 -0.093 0.000 1.195 342 P CA 0.048 62.975 63.100 -0.287 0.000 0.762 342 P CB 0.848 32.048 31.700 -0.833 0.000 0.799 343 S N 2.457 118.202 115.700 0.075 0.000 2.711 343 S HA 0.198 4.669 4.470 0.001 0.000 0.247 343 S C 0.159 174.605 174.600 -0.256 0.000 1.079 343 S CA -0.751 57.424 58.200 -0.040 0.000 1.050 343 S CB -0.726 62.529 63.200 0.092 0.000 0.885 343 S HN 0.302 nan 8.310 nan 0.000 0.498 344 F N 0.000 119.440 119.950 -0.850 0.000 2.286 344 F HA 0.000 4.529 4.527 0.003 0.000 0.279 344 F CA 0.000 57.238 58.000 -1.270 0.000 1.383 344 F CB 0.000 37.943 39.000 -1.762 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574