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 2yxe_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLEEQKKAVI EKLIREGYIK SKRVIDALLK VPREEFLPEH LKEYAYVDTP DATA SEQUENCE LEIGYGQTIS AIHMVGMMCE LLDLKPGMKV LEIGTGCGYH AAVTAEIVGE DATA SEQUENCE DGLVVSIERI PELAEKAERT LRKLGYDNVI VIVGDGTLGY EPLAPYDRIY DATA SEQUENCE TTAAGPKIPE PLIRQLKDGG KLLMPVGRYL QRLVLAEKRG DEIIIKDCGP DATA SEQUENCE VAFVPLVGKE GFQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.803 40.800 0.004 0.000 0.688 3 L N 1.301 122.540 121.223 0.026 0.000 2.021 3 L HA -0.165 4.176 4.340 0.001 0.000 0.215 3 L C 2.048 178.893 176.870 -0.042 0.000 1.074 3 L CA 1.702 56.585 54.840 0.071 0.000 0.760 3 L CB -0.416 41.719 42.059 0.126 0.000 0.889 3 L HN 0.279 nan 8.230 nan 0.000 0.433 4 E N -0.286 119.880 120.200 -0.058 0.000 2.085 4 E HA -0.271 4.079 4.350 0.001 0.000 0.194 4 E C 1.941 178.465 176.600 -0.126 0.000 0.994 4 E CA 1.180 57.509 56.400 -0.118 0.000 0.801 4 E CB -0.142 29.520 29.700 -0.064 0.000 0.743 4 E HN 0.475 nan 8.360 nan 0.000 0.453 5 E N 0.830 120.988 120.200 -0.070 0.000 2.077 5 E HA -0.221 4.130 4.350 0.001 0.000 0.193 5 E C 1.895 178.460 176.600 -0.059 0.000 0.989 5 E CA 1.149 57.518 56.400 -0.051 0.000 0.800 5 E CB 0.007 29.694 29.700 -0.022 0.000 0.746 5 E HN 0.356 nan 8.360 nan 0.000 0.452 6 Q N 0.381 120.152 119.800 -0.049 0.000 2.079 6 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 6 Q C 2.330 178.274 176.000 -0.093 0.000 0.974 6 Q CA 1.504 57.301 55.803 -0.011 0.000 0.840 6 Q CB -0.118 28.671 28.738 0.086 0.000 0.898 6 Q HN 0.155 nan 8.270 nan 0.000 0.430 7 K N 1.255 121.436 120.400 -0.366 0.000 2.020 7 K HA -0.224 4.097 4.320 0.001 0.000 0.212 7 K C 1.958 178.408 176.600 -0.250 0.000 1.050 7 K CA 1.583 57.484 56.287 -0.644 0.000 0.929 7 K CB 0.063 31.969 32.500 -0.990 0.000 0.714 7 K HN -0.036 nan 8.250 nan 0.000 0.443 8 K N -0.366 119.931 120.400 -0.172 0.000 2.057 8 K HA -0.104 4.217 4.320 0.001 0.000 0.207 8 K C 2.058 178.631 176.600 -0.044 0.000 1.049 8 K CA 1.197 57.433 56.287 -0.086 0.000 0.931 8 K CB -0.108 32.354 32.500 -0.065 0.000 0.714 8 K HN 0.256 nan 8.250 nan 0.000 0.440 9 A N 0.553 123.350 122.820 -0.038 0.000 1.877 9 A HA -0.137 4.184 4.320 0.001 0.000 0.216 9 A C 2.251 179.843 177.584 0.013 0.000 1.186 9 A CA 1.538 53.572 52.037 -0.006 0.000 0.620 9 A CB -0.810 18.192 19.000 0.003 0.000 0.822 9 A HN 0.177 nan 8.150 nan 0.000 0.443 10 V N 0.266 120.193 119.914 0.022 0.000 2.358 10 V HA -0.186 3.935 4.120 0.001 0.000 0.246 10 V C 2.270 178.394 176.094 0.051 0.000 1.047 10 V CA 1.964 64.296 62.300 0.053 0.000 1.035 10 V CB -0.553 31.328 31.823 0.097 0.000 0.658 10 V HN 0.487 nan 8.190 nan 0.000 0.452 11 I N 0.417 121.007 120.570 0.034 0.000 2.208 11 I HA -0.170 4.001 4.170 0.001 0.000 0.245 11 I C 2.483 178.624 176.117 0.040 0.000 1.097 11 I CA 1.763 63.086 61.300 0.039 0.000 1.363 11 I CB -1.560 36.452 38.000 0.020 0.000 1.051 11 I HN 0.420 nan 8.210 nan 0.000 0.413 12 E N 1.359 121.574 120.200 0.026 0.000 2.077 12 E HA -0.250 4.100 4.350 0.001 0.000 0.193 12 E C 2.172 178.797 176.600 0.041 0.000 0.989 12 E CA 1.526 57.942 56.400 0.027 0.000 0.800 12 E CB -0.194 29.514 29.700 0.014 0.000 0.746 12 E HN 0.316 nan 8.360 nan 0.000 0.452 13 K N -0.058 120.369 120.400 0.046 0.000 2.044 13 K HA -0.121 4.199 4.320 0.001 0.000 0.210 13 K C 2.103 178.762 176.600 0.098 0.000 1.049 13 K CA 1.722 58.046 56.287 0.061 0.000 0.927 13 K CB -0.324 32.211 32.500 0.059 0.000 0.713 13 K HN 0.199 nan 8.250 nan 0.000 0.443 14 L N 0.189 121.481 121.223 0.115 0.000 2.141 14 L HA -0.128 4.213 4.340 0.001 0.000 0.209 14 L C 2.281 179.253 176.870 0.171 0.000 1.094 14 L CA 0.914 55.872 54.840 0.197 0.000 0.763 14 L CB -0.440 41.715 42.059 0.159 0.000 0.908 14 L HN 0.205 nan 8.230 nan 0.000 0.437 15 I N -0.405 120.223 120.570 0.097 0.000 2.202 15 I HA -0.255 3.916 4.170 0.001 0.000 0.242 15 I C 2.820 178.963 176.117 0.043 0.000 1.091 15 I CA 1.312 62.650 61.300 0.063 0.000 1.368 15 I CB -0.282 37.742 38.000 0.041 0.000 1.058 15 I HN 0.144 nan 8.210 nan 0.000 0.410 16 R N 0.529 121.054 120.500 0.042 0.000 2.090 16 R HA -0.103 4.238 4.340 0.001 0.000 0.228 16 R C 2.003 178.307 176.300 0.006 0.000 1.110 16 R CA 1.026 57.138 56.100 0.021 0.000 0.973 16 R CB -0.095 30.218 30.300 0.021 0.000 0.869 16 R HN 0.405 nan 8.270 nan 0.000 0.440 17 E N -0.805 119.415 120.200 0.034 0.000 2.409 17 E HA -0.049 4.302 4.350 0.001 0.000 0.198 17 E C 0.815 177.309 176.600 -0.177 0.000 1.024 17 E CA 0.555 56.940 56.400 -0.024 0.000 0.861 17 E CB 0.209 29.982 29.700 0.121 0.000 0.788 17 E HN 0.560 nan 8.360 nan 0.000 0.521 18 G N 0.258 109.002 108.800 -0.094 0.000 2.143 18 G HA2 -0.325 3.636 3.960 0.001 0.000 0.249 18 G HA3 -0.325 3.636 3.960 0.001 0.000 0.249 18 G C 0.463 175.271 174.900 -0.153 0.000 0.981 18 G CA 0.469 45.490 45.100 -0.132 0.000 0.665 18 G HN 0.297 nan 8.290 nan 0.000 0.528 19 Y N 0.352 120.660 120.300 0.013 0.000 2.263 19 Y HA 0.278 4.829 4.550 0.001 0.000 0.292 19 Y C 2.032 177.948 175.900 0.027 0.000 1.130 19 Y CA 1.479 59.598 58.100 0.032 0.000 1.179 19 Y CB 0.116 38.613 38.460 0.063 0.000 0.998 19 Y HN 0.661 nan 8.280 nan 0.000 0.532 20 I N -1.671 119.010 120.570 0.186 0.000 2.785 20 I HA 0.454 4.625 4.170 0.001 0.000 0.302 20 I C -0.011 176.142 176.117 0.060 0.000 1.069 20 I CA -0.882 60.480 61.300 0.103 0.000 1.045 20 I CB 2.738 40.791 38.000 0.089 0.000 1.236 20 I HN 0.073 nan 8.210 nan 0.000 0.429 21 K N 1.455 121.878 120.400 0.038 0.000 2.604 21 K HA 0.264 4.585 4.320 0.001 0.000 0.201 21 K C -0.097 176.514 176.600 0.018 0.000 1.733 21 K CA -0.254 56.047 56.287 0.024 0.000 1.115 21 K CB 0.236 32.744 32.500 0.015 0.000 1.532 21 K HN 0.471 nan 8.250 nan 0.000 0.595 22 S N 2.215 117.925 115.700 0.018 0.000 2.528 22 S HA 0.110 4.581 4.470 0.001 0.000 0.277 22 S C 0.672 175.280 174.600 0.013 0.000 1.297 22 S CA -0.420 57.788 58.200 0.013 0.000 1.052 22 S CB 1.603 64.809 63.200 0.010 0.000 0.917 22 S HN 0.305 nan 8.310 nan 0.000 0.492 23 K N 3.369 123.776 120.400 0.012 0.000 2.074 23 K HA -0.142 4.179 4.320 0.001 0.000 0.209 23 K C 1.953 178.562 176.600 0.013 0.000 1.048 23 K CA 1.349 57.644 56.287 0.013 0.000 0.926 23 K CB -0.040 32.467 32.500 0.012 0.000 0.713 23 K HN 0.493 nan 8.250 nan 0.000 0.444 24 R N 0.087 120.594 120.500 0.012 0.000 2.092 24 R HA -0.083 4.258 4.340 0.001 0.000 0.231 24 R C 2.320 178.625 176.300 0.008 0.000 1.119 24 R CA 1.351 57.458 56.100 0.013 0.000 0.970 24 R CB -0.292 30.015 30.300 0.013 0.000 0.864 24 R HN 0.089 nan 8.270 nan 0.000 0.440 25 V N 1.630 121.546 119.914 0.003 0.000 2.270 25 V HA -0.235 3.886 4.120 0.001 0.000 0.245 25 V C 2.341 178.437 176.094 0.004 0.000 1.043 25 V CA 1.717 64.014 62.300 -0.005 0.000 1.014 25 V CB -0.438 31.382 31.823 -0.006 0.000 0.645 25 V HN 0.251 nan 8.190 nan 0.000 0.447 26 I N 0.373 120.952 120.570 0.015 0.000 2.194 26 I HA -0.280 3.891 4.170 0.001 0.000 0.246 26 I C 2.259 178.389 176.117 0.022 0.000 1.093 26 I CA 1.798 63.110 61.300 0.021 0.000 1.355 26 I CB -0.530 37.482 38.000 0.021 0.000 1.046 26 I HN 0.335 nan 8.210 nan 0.000 0.413 27 D N 0.857 121.270 120.400 0.021 0.000 2.149 27 D HA -0.080 4.561 4.640 0.001 0.000 0.201 27 D C 2.271 178.592 176.300 0.035 0.000 0.972 27 D CA 1.411 55.426 54.000 0.026 0.000 0.835 27 D CB -0.167 40.648 40.800 0.025 0.000 0.966 27 D HN 0.323 nan 8.370 nan 0.000 0.476 28 A N 0.665 123.501 122.820 0.027 0.000 1.902 28 A HA -0.131 4.189 4.320 0.001 0.000 0.217 28 A C 2.340 179.944 177.584 0.032 0.000 1.181 28 A CA 0.977 53.030 52.037 0.025 0.000 0.623 28 A CB -0.784 18.210 19.000 -0.010 0.000 0.818 28 A HN 0.216 nan 8.150 nan 0.000 0.443 29 L N -0.825 120.416 121.223 0.030 0.000 2.093 29 L HA -0.149 4.192 4.340 0.001 0.000 0.208 29 L C 2.487 179.422 176.870 0.108 0.000 1.085 29 L CA 0.875 55.761 54.840 0.076 0.000 0.755 29 L CB -0.539 41.560 42.059 0.067 0.000 0.904 29 L HN 0.352 nan 8.230 nan 0.000 0.435 30 L N -0.242 121.017 121.223 0.061 0.000 2.131 30 L HA -0.222 4.118 4.340 0.001 0.000 0.210 30 L C 2.651 179.561 176.870 0.067 0.000 1.092 30 L CA 1.341 56.203 54.840 0.037 0.000 0.759 30 L CB -0.376 41.691 42.059 0.015 0.000 0.903 30 L HN 0.233 nan 8.230 nan 0.000 0.435 31 K N -0.166 120.290 120.400 0.094 0.000 2.044 31 K HA 0.017 4.338 4.320 0.001 0.000 0.204 31 K C 0.596 177.317 176.600 0.201 0.000 1.045 31 K CA 0.189 56.551 56.287 0.124 0.000 0.951 31 K CB 0.240 32.810 32.500 0.117 0.000 0.738 31 K HN -0.062 nan 8.250 nan 0.000 0.443 32 V N 4.726 124.784 119.914 0.241 0.000 2.557 32 V HA 0.010 4.131 4.120 0.001 0.000 0.301 32 V C -2.206 174.148 176.094 0.434 0.000 1.026 32 V CA -0.811 61.700 62.300 0.353 0.000 1.137 32 V CB 0.619 32.564 31.823 0.204 0.000 0.917 32 V HN 0.351 nan 8.190 nan 0.000 0.484 33 P HA 0.185 nan 4.420 nan 0.000 0.260 33 P C 0.606 178.185 177.300 0.465 0.000 1.651 33 P CA -0.267 63.074 63.100 0.400 0.000 1.139 33 P CB 0.314 32.175 31.700 0.267 0.000 1.756 34 R N 3.930 124.661 120.500 0.385 0.000 2.117 34 R HA -0.175 4.166 4.340 0.001 0.000 0.243 34 R C 1.987 178.287 176.300 0.001 0.000 1.143 34 R CA 1.683 57.795 56.100 0.019 0.000 0.968 34 R CB -0.078 29.863 30.300 -0.598 0.000 0.863 34 R HN 0.366 nan 8.270 nan 0.000 0.444 35 E N 0.492 120.670 120.200 -0.038 0.000 2.160 35 E HA -0.223 4.128 4.350 0.001 0.000 0.195 35 E C 1.163 177.757 176.600 -0.010 0.000 0.991 35 E CA 1.110 57.474 56.400 -0.060 0.000 0.810 35 E CB -0.289 29.400 29.700 -0.019 0.000 0.742 35 E HN 0.417 nan 8.360 nan 0.000 0.466 36 E N 0.171 120.379 120.200 0.013 0.000 2.204 36 E HA -0.102 4.249 4.350 0.001 0.000 0.195 36 E C 1.612 178.069 176.600 -0.238 0.000 0.990 36 E CA 0.741 57.051 56.400 -0.150 0.000 0.821 36 E CB -0.328 29.192 29.700 -0.301 0.000 0.750 36 E HN 0.426 nan 8.360 nan 0.000 0.477 37 F N 0.063 120.011 119.950 -0.003 0.000 2.776 37 F HA 0.154 4.682 4.527 0.001 0.000 0.300 37 F C 1.103 176.876 175.800 -0.045 0.000 1.116 37 F CA 0.089 58.091 58.000 0.003 0.000 1.375 37 F CB 0.334 39.366 39.000 0.053 0.000 1.109 37 F HN -0.184 nan 8.300 nan 0.000 0.585 38 L N 1.749 123.002 121.223 0.050 0.000 2.322 38 L HA 0.404 4.745 4.340 0.001 0.000 0.279 38 L C -2.089 174.751 176.870 -0.049 0.000 1.036 38 L CA -2.278 52.543 54.840 -0.031 0.000 0.807 38 L CB 1.090 43.088 42.059 -0.101 0.000 1.226 38 L HN -0.277 nan 8.230 nan 0.000 0.433 39 P HA -0.026 nan 4.420 nan 0.000 0.269 39 P C 0.247 177.504 177.300 -0.072 0.000 1.217 39 P CA -0.096 62.980 63.100 -0.040 0.000 0.783 39 P CB 0.889 32.581 31.700 -0.012 0.000 0.898 40 E N 1.517 121.736 120.200 0.031 0.000 2.097 40 E HA -0.269 4.082 4.350 0.001 0.000 0.196 40 E C 1.774 178.390 176.600 0.026 0.000 1.000 40 E CA 1.717 58.135 56.400 0.030 0.000 0.804 40 E CB -0.679 29.056 29.700 0.059 0.000 0.740 40 E HN 0.562 nan 8.360 nan 0.000 0.454 41 H N -0.422 118.650 119.070 0.003 0.000 2.546 41 H HA -0.012 4.545 4.556 0.001 0.000 0.277 41 H C 1.639 176.995 175.328 0.047 0.000 1.004 41 H CA 1.015 57.073 56.048 0.016 0.000 1.231 41 H CB -0.238 29.545 29.762 0.035 0.000 1.382 41 H HN 0.284 nan 8.280 nan 0.000 0.580 42 L N 0.167 121.186 121.223 -0.341 0.000 2.616 42 L HA 0.117 4.458 4.340 0.001 0.000 0.229 42 L C 2.195 179.001 176.870 -0.106 0.000 1.110 42 L CA -0.033 54.719 54.840 -0.146 0.000 0.884 42 L CB 0.091 41.996 42.059 -0.256 0.000 1.115 42 L HN 0.039 nan 8.230 nan 0.000 0.481 43 K N 1.231 121.545 120.400 -0.144 0.000 2.113 43 K HA -0.227 4.094 4.320 0.001 0.000 0.208 43 K C 1.816 178.314 176.600 -0.170 0.000 1.047 43 K CA 1.970 58.176 56.287 -0.134 0.000 0.928 43 K CB -0.102 32.342 32.500 -0.093 0.000 0.716 43 K HN 0.497 nan 8.250 nan 0.000 0.446 44 E N -0.095 119.939 120.200 -0.277 0.000 2.338 44 E HA -0.187 4.163 4.350 0.001 0.000 0.197 44 E C 0.535 176.897 176.600 -0.397 0.000 1.007 44 E CA 1.003 57.177 56.400 -0.376 0.000 0.849 44 E CB -0.123 29.261 29.700 -0.526 0.000 0.774 44 E HN 0.386 nan 8.360 nan 0.000 0.506 45 Y N 0.171 120.417 120.300 -0.090 0.000 2.571 45 Y HA 0.466 5.017 4.550 0.001 0.000 0.275 45 Y C 1.891 177.677 175.900 -0.189 0.000 1.179 45 Y CA -0.388 57.649 58.100 -0.104 0.000 1.242 45 Y CB 0.244 38.641 38.460 -0.106 0.000 1.126 45 Y HN 0.168 nan 8.280 nan 0.000 0.524 46 A N -1.117 121.599 122.820 -0.175 0.000 2.121 46 A HA -0.133 4.188 4.320 0.001 0.000 0.218 46 A C 0.800 177.895 177.584 -0.815 0.000 1.154 46 A CA 1.404 53.121 52.037 -0.534 0.000 0.679 46 A CB -0.641 17.936 19.000 -0.706 0.000 0.795 46 A HN 0.562 nan 8.150 nan 0.000 0.458 47 Y N -1.521 118.772 120.300 -0.013 0.000 2.682 47 Y HA 0.314 4.865 4.550 0.001 0.000 0.251 47 Y C 0.151 176.053 175.900 0.003 0.000 1.172 47 Y CA -0.646 57.445 58.100 -0.016 0.000 1.186 47 Y CB 0.590 39.047 38.460 -0.005 0.000 1.216 47 Y HN -0.055 nan 8.280 nan 0.000 0.540 48 V N 1.468 121.422 119.914 0.067 0.000 2.488 48 V HA -0.008 4.113 4.120 0.001 0.000 0.277 48 V C -0.149 175.942 176.094 -0.004 0.000 1.046 48 V CA -0.308 62.023 62.300 0.051 0.000 0.986 48 V CB 1.008 32.859 31.823 0.047 0.000 0.989 48 V HN 0.186 nan 8.190 nan 0.000 0.475 49 D N 3.780 124.189 120.400 0.015 0.000 2.422 49 D HA 0.450 5.091 4.640 0.001 0.000 0.227 49 D C -0.202 176.098 176.300 -0.000 0.000 1.190 49 D CA 0.392 54.397 54.000 0.009 0.000 0.905 49 D CB 0.538 41.374 40.800 0.059 0.000 1.034 49 D HN 0.685 nan 8.370 nan 0.000 0.507 50 T N 2.575 117.087 114.554 -0.069 0.000 2.977 50 T HA 0.377 4.728 4.350 0.001 0.000 0.345 50 T C -2.898 171.720 174.700 -0.137 0.000 1.562 50 T CA -1.344 60.710 62.100 -0.078 0.000 1.090 50 T CB 1.068 69.892 68.868 -0.073 0.000 1.383 50 T HN -0.024 nan 8.240 nan 0.000 0.484 51 P HA 0.470 nan 4.420 nan 0.000 0.268 51 P C -1.382 175.843 177.300 -0.126 0.000 1.208 51 P CA -0.443 62.564 63.100 -0.155 0.000 0.777 51 P CB 0.374 31.988 31.700 -0.144 0.000 0.875 52 L N 1.342 122.493 121.223 -0.119 0.000 2.493 52 L HA 0.311 4.652 4.340 0.001 0.000 0.265 52 L C -0.793 176.031 176.870 -0.077 0.000 0.954 52 L CA -0.380 54.397 54.840 -0.104 0.000 0.844 52 L CB 1.846 43.831 42.059 -0.123 0.000 1.302 52 L HN 0.281 nan 8.230 nan 0.000 0.405 53 E N 4.827 124.993 120.200 -0.056 0.000 2.316 53 E HA 0.257 4.608 4.350 0.001 0.000 0.275 53 E C 0.584 177.174 176.600 -0.017 0.000 1.029 53 E CA 0.259 56.643 56.400 -0.027 0.000 0.871 53 E CB 1.458 31.151 29.700 -0.013 0.000 1.022 53 E HN 0.719 nan 8.360 nan 0.000 0.418 54 I N -0.507 120.059 120.570 -0.006 0.000 4.244 54 I HA 0.439 4.609 4.170 0.001 0.000 0.318 54 I C 0.819 176.959 176.117 0.039 0.000 1.282 54 I CA -0.252 61.048 61.300 -0.000 0.000 1.276 54 I CB 0.878 38.869 38.000 -0.014 0.000 1.183 54 I HN 0.505 nan 8.210 nan 0.000 0.431 55 G N -1.050 107.773 108.800 0.038 0.000 2.350 55 G HA2 0.332 4.293 3.960 0.001 0.000 0.304 55 G HA3 0.332 4.293 3.960 0.001 0.000 0.304 55 G C -0.088 174.832 174.900 0.033 0.000 1.421 55 G CA -0.095 45.032 45.100 0.045 0.000 0.934 55 G HN 1.200 nan 8.290 nan 0.000 0.632 56 Y N -1.044 119.275 120.300 0.031 0.000 3.721 56 Y HA 0.189 4.740 4.550 0.001 0.000 0.218 56 Y C 2.721 178.636 175.900 0.026 0.000 1.188 56 Y CA 1.613 59.729 58.100 0.027 0.000 1.607 56 Y CB -1.706 36.770 38.460 0.028 0.000 1.496 56 Y HN 3.086 nan 8.280 nan 0.000 0.626 57 G N -1.147 107.668 108.800 0.024 0.000 2.153 57 G HA2 -0.010 3.951 3.960 0.001 0.000 0.252 57 G HA3 -0.010 3.951 3.960 0.001 0.000 0.252 57 G C -0.337 174.579 174.900 0.027 0.000 0.994 57 G CA 0.481 45.596 45.100 0.024 0.000 0.698 57 G HN 1.737 nan 8.290 nan 0.000 0.521 58 Q N 0.310 120.125 119.800 0.025 0.000 2.256 58 Q HA 0.599 4.940 4.340 0.001 0.000 0.257 58 Q C -0.290 175.717 176.000 0.010 0.000 0.936 58 Q CA -0.078 55.740 55.803 0.025 0.000 0.903 58 Q CB 1.750 30.506 28.738 0.030 0.000 1.263 58 Q HN 0.195 nan 8.270 nan 0.000 0.440 59 T N 3.229 117.785 114.554 0.004 0.000 2.809 59 T HA 0.508 4.858 4.350 0.001 0.000 0.296 59 T C 0.537 175.213 174.700 -0.041 0.000 1.015 59 T CA -0.577 61.506 62.100 -0.028 0.000 0.954 59 T CB 0.155 68.999 68.868 -0.041 0.000 0.950 59 T HN 0.478 nan 8.240 nan 0.000 0.450 60 I N 0.581 121.119 120.570 -0.053 0.000 2.519 60 I HA 0.523 4.694 4.170 0.001 0.000 0.287 60 I C 0.556 176.596 176.117 -0.129 0.000 1.047 60 I CA -0.581 60.684 61.300 -0.058 0.000 1.381 60 I CB 0.691 38.663 38.000 -0.048 0.000 1.417 60 I HN 0.326 nan 8.210 nan 0.000 0.540 61 S N 3.647 119.259 115.700 -0.146 0.000 2.573 61 S HA 0.340 4.811 4.470 0.001 0.000 0.277 61 S C 0.573 175.014 174.600 -0.266 0.000 1.346 61 S CA -0.359 57.684 58.200 -0.262 0.000 1.034 61 S CB 0.831 63.897 63.200 -0.224 0.000 0.879 61 S HN 0.891 nan 8.310 nan 0.000 0.528 62 A N 1.879 124.471 122.820 -0.381 0.000 2.507 62 A HA 0.193 4.514 4.320 0.001 0.000 0.235 62 A C 1.321 178.658 177.584 -0.412 0.000 1.070 62 A CA -0.193 51.584 52.037 -0.433 0.000 0.768 62 A CB -0.334 18.232 19.000 -0.724 0.000 1.011 62 A HN 0.850 nan 8.150 nan 0.000 0.502 63 I N 0.330 120.741 120.570 -0.265 0.000 2.264 63 I HA -0.330 3.841 4.170 0.001 0.000 0.248 63 I C 2.217 178.213 176.117 -0.202 0.000 1.111 63 I CA 2.232 63.444 61.300 -0.147 0.000 1.382 63 I CB -0.647 37.331 38.000 -0.036 0.000 1.060 63 I HN 1.023 nan 8.210 nan 0.000 0.418 64 H N -0.169 118.744 119.070 -0.263 0.000 2.421 64 H HA -0.208 4.349 4.556 0.001 0.000 0.298 64 H C 2.004 177.117 175.328 -0.358 0.000 1.087 64 H CA 1.696 57.448 56.048 -0.493 0.000 1.330 64 H CB -0.443 28.683 29.762 -1.061 0.000 1.388 64 H HN 0.267 nan 8.280 nan 0.000 0.526 65 M N 0.772 120.022 119.600 -0.585 0.000 2.236 65 M HA 0.025 4.506 4.480 0.001 0.000 0.266 65 M C 1.873 178.100 176.300 -0.121 0.000 1.070 65 M CA 0.946 56.100 55.300 -0.244 0.000 1.137 65 M CB -0.328 32.086 32.600 -0.310 0.000 1.378 65 M HN 0.202 nan 8.290 nan 0.000 0.426 66 V N 0.397 120.183 119.914 -0.214 0.000 2.287 66 V HA -0.192 3.929 4.120 0.001 0.000 0.248 66 V C 2.486 178.428 176.094 -0.254 0.000 1.053 66 V CA 2.057 64.149 62.300 -0.347 0.000 1.027 66 V CB -2.014 29.558 31.823 -0.419 0.000 0.646 66 V HN 0.658 nan 8.190 nan 0.000 0.447 67 G N -1.004 107.714 108.800 -0.138 0.000 2.459 67 G HA2 -0.352 3.609 3.960 0.001 0.000 0.217 67 G HA3 -0.352 3.609 3.960 0.001 0.000 0.217 67 G C 1.667 176.571 174.900 0.007 0.000 1.183 67 G CA 1.277 46.345 45.100 -0.052 0.000 0.776 67 G HN 0.416 nan 8.290 nan 0.000 0.552 68 M N -0.206 119.440 119.600 0.077 0.000 2.117 68 M HA -0.014 4.467 4.480 0.001 0.000 0.262 68 M C 2.674 179.015 176.300 0.068 0.000 1.065 68 M CA 1.480 56.865 55.300 0.142 0.000 1.114 68 M CB -0.168 32.606 32.600 0.290 0.000 1.361 68 M HN 0.267 nan 8.290 nan 0.000 0.408 69 M N -0.765 118.857 119.600 0.038 0.000 2.080 69 M HA -0.283 4.198 4.480 0.001 0.000 0.260 69 M C 2.310 178.572 176.300 -0.063 0.000 1.068 69 M CA 1.599 56.903 55.300 0.008 0.000 1.109 69 M CB -0.767 31.866 32.600 0.055 0.000 1.342 69 M HN 0.463 nan 8.290 nan 0.000 0.405 70 C N 0.477 119.719 119.300 -0.098 0.000 2.401 70 C HA -0.136 4.324 4.460 0.001 0.000 0.276 70 C C 2.675 177.635 174.990 -0.050 0.000 1.233 70 C CA 0.845 59.801 59.018 -0.103 0.000 1.753 70 C CB -1.037 26.636 27.740 -0.112 0.000 2.029 70 C HN 0.518 nan 8.230 nan 0.000 0.478 71 E N 0.716 120.906 120.200 -0.018 0.000 2.028 71 E HA -0.112 4.239 4.350 0.001 0.000 0.191 71 E C 2.164 178.766 176.600 0.004 0.000 0.988 71 E CA 1.023 57.425 56.400 0.004 0.000 0.799 71 E CB -0.589 29.127 29.700 0.027 0.000 0.755 71 E HN 0.641 nan 8.360 nan 0.000 0.447 72 L N 0.492 121.721 121.223 0.010 0.000 2.079 72 L HA -0.189 4.152 4.340 0.001 0.000 0.210 72 L C 2.516 179.386 176.870 0.001 0.000 1.081 72 L CA 0.533 55.380 54.840 0.012 0.000 0.752 72 L CB -0.375 41.697 42.059 0.023 0.000 0.896 72 L HN 0.107 nan 8.230 nan 0.000 0.433 73 L N 0.110 121.322 121.223 -0.018 0.000 2.456 73 L HA -0.116 4.225 4.340 0.001 0.000 0.224 73 L C 0.542 177.411 176.870 -0.001 0.000 1.148 73 L CA 1.067 55.897 54.840 -0.017 0.000 0.825 73 L CB -0.667 41.356 42.059 -0.059 0.000 0.937 73 L HN 0.326 nan 8.230 nan 0.000 0.450 74 D N -0.471 119.928 120.400 -0.001 0.000 2.705 74 D HA -0.241 4.400 4.640 0.001 0.000 0.240 74 D C -0.290 176.017 176.300 0.011 0.000 1.137 74 D CA 0.577 54.581 54.000 0.007 0.000 0.677 74 D CB -1.280 39.526 40.800 0.011 0.000 1.049 74 D HN 0.275 nan 8.370 nan 0.000 0.427 75 L N 0.153 121.380 121.223 0.007 0.000 2.439 75 L HA 0.452 4.793 4.340 0.001 0.000 0.261 75 L C 1.131 178.012 176.870 0.019 0.000 1.153 75 L CA -0.101 54.748 54.840 0.016 0.000 0.808 75 L CB 0.900 42.966 42.059 0.010 0.000 1.126 75 L HN -0.012 nan 8.230 nan 0.000 0.460 76 K N 1.640 122.056 120.400 0.026 0.000 2.435 76 K HA 0.453 4.774 4.320 0.001 0.000 0.251 76 K C -2.567 174.050 176.600 0.029 0.000 0.954 76 K CA -1.794 54.507 56.287 0.024 0.000 0.820 76 K CB 1.813 34.327 32.500 0.022 0.000 1.292 76 K HN 0.170 nan 8.250 nan 0.000 0.436 77 P HA -0.081 nan 4.420 nan 0.000 0.263 77 P C 0.456 177.775 177.300 0.031 0.000 1.175 77 P CA 1.402 64.519 63.100 0.030 0.000 0.761 77 P CB 0.443 32.158 31.700 0.025 0.000 0.794 78 G N 1.907 110.729 108.800 0.036 0.000 2.213 78 G HA2 -0.269 3.692 3.960 0.001 0.000 0.236 78 G HA3 -0.269 3.692 3.960 0.001 0.000 0.236 78 G C 0.290 175.215 174.900 0.040 0.000 0.991 78 G CA -0.294 44.827 45.100 0.035 0.000 0.629 78 G HN 0.455 nan 8.290 nan 0.000 0.517 79 M N 0.768 120.397 119.600 0.048 0.000 2.248 79 M HA 0.274 4.755 4.480 0.001 0.000 0.337 79 M C 0.729 177.077 176.300 0.079 0.000 1.121 79 M CA 0.407 55.743 55.300 0.059 0.000 1.155 79 M CB 0.704 33.343 32.600 0.065 0.000 1.514 79 M HN 0.146 nan 8.290 nan 0.000 0.452 80 K N 2.652 123.108 120.400 0.093 0.000 2.234 80 K HA 0.490 4.811 4.320 0.001 0.000 0.277 80 K C -1.725 175.021 176.600 0.244 0.000 1.038 80 K CA -0.411 55.963 56.287 0.145 0.000 0.888 80 K CB 0.769 33.325 32.500 0.093 0.000 1.091 80 K HN 0.487 nan 8.250 nan 0.000 0.467 81 V N 5.496 125.549 119.914 0.230 0.000 2.540 81 V HA 0.336 4.456 4.120 0.001 0.000 0.302 81 V C -0.793 175.301 176.094 0.000 0.000 1.035 81 V CA -1.107 61.290 62.300 0.162 0.000 0.873 81 V CB 1.514 33.424 31.823 0.144 0.000 0.992 81 V HN 0.657 nan 8.190 nan 0.000 0.428 82 L N 4.097 125.149 121.223 -0.285 0.000 2.272 82 L HA 0.579 4.920 4.340 0.001 0.000 0.289 82 L C -0.096 176.430 176.870 -0.575 0.000 1.032 82 L CA 0.259 54.723 54.840 -0.626 0.000 0.810 82 L CB 1.244 42.600 42.059 -1.171 0.000 1.205 82 L HN 0.838 nan 8.230 nan 0.000 0.422 83 E N 5.320 125.142 120.200 -0.630 0.000 2.145 83 E HA 0.396 4.746 4.350 0.001 0.000 0.270 83 E C -1.293 174.950 176.600 -0.595 0.000 0.906 83 E CA -0.622 55.202 56.400 -0.961 0.000 0.761 83 E CB 1.115 30.310 29.700 -0.841 0.000 1.116 83 E HN 0.680 nan 8.360 nan 0.000 0.408 84 I N 4.022 124.263 120.570 -0.549 0.000 2.307 84 I HA 0.398 4.569 4.170 0.001 0.000 0.289 84 I C 0.276 176.243 176.117 -0.250 0.000 1.021 84 I CA 0.091 61.196 61.300 -0.324 0.000 1.224 84 I CB 1.652 39.496 38.000 -0.260 0.000 1.376 84 I HN 0.808 nan 8.210 nan 0.000 0.470 85 G N 3.240 111.932 108.800 -0.180 0.000 3.002 85 G HA2 -0.175 3.785 3.960 0.001 0.000 0.224 85 G HA3 -0.175 3.785 3.960 0.001 0.000 0.224 85 G C 0.344 175.192 174.900 -0.086 0.000 1.013 85 G CA -0.184 44.857 45.100 -0.099 0.000 1.200 85 G HN 0.574 nan 8.290 nan 0.000 0.589 86 T N 0.384 114.890 114.554 -0.080 0.000 2.720 86 T HA 0.244 4.595 4.350 0.001 0.000 0.268 86 T C 2.566 177.268 174.700 0.002 0.000 1.037 86 T CA 2.344 64.412 62.100 -0.053 0.000 1.144 86 T CB -0.570 68.275 68.868 -0.039 0.000 0.864 86 T HN 2.408 nan 8.240 nan 0.000 0.444 87 G N 0.692 109.502 108.800 0.017 0.000 2.574 87 G HA2 -0.387 3.573 3.960 0.001 0.000 0.286 87 G HA3 -0.387 3.573 3.960 0.001 0.000 0.286 87 G C 1.308 176.248 174.900 0.067 0.000 1.212 87 G CA 0.800 45.928 45.100 0.045 0.000 0.979 87 G HN 1.044 nan 8.290 nan 0.000 0.557 88 C N 0.256 119.612 119.300 0.094 0.000 2.539 88 C HA 0.581 5.042 4.460 0.001 0.000 0.271 88 C C 2.359 177.499 174.990 0.250 0.000 1.412 88 C CA 0.800 59.911 59.018 0.156 0.000 1.729 88 C CB -0.880 26.960 27.740 0.168 0.000 1.739 88 C HN 2.826 nan 8.230 nan 0.000 0.570 89 G N -0.463 108.415 108.800 0.129 0.000 2.175 89 G HA2 -0.381 3.580 3.960 0.001 0.000 0.244 89 G HA3 -0.381 3.580 3.960 0.001 0.000 0.244 89 G C 0.379 175.103 174.900 -0.293 0.000 0.982 89 G CA 0.530 45.677 45.100 0.078 0.000 0.641 89 G HN 0.649 nan 8.290 nan 0.000 0.527 90 Y N 0.996 120.904 120.300 -0.654 0.000 2.145 90 Y HA -0.094 4.456 4.550 0.001 0.000 0.286 90 Y C 2.518 178.099 175.900 -0.531 0.000 1.145 90 Y CA 2.513 59.946 58.100 -1.112 0.000 1.148 90 Y CB -0.334 37.703 38.460 -0.705 0.000 0.981 90 Y HN 0.393 nan 8.280 nan 0.000 0.507 91 H N 0.309 119.102 119.070 -0.460 0.000 2.353 91 H HA -0.101 4.455 4.556 0.001 0.000 0.300 91 H C 2.210 177.360 175.328 -0.298 0.000 1.090 91 H CA 1.448 57.269 56.048 -0.377 0.000 1.327 91 H CB -0.581 29.148 29.762 -0.055 0.000 1.383 91 H HN 0.479 nan 8.280 nan 0.000 0.508 92 A N 0.853 123.632 122.820 -0.069 0.000 1.908 92 A HA -0.129 4.192 4.320 0.001 0.000 0.218 92 A C 2.749 180.191 177.584 -0.236 0.000 1.181 92 A CA 2.065 54.047 52.037 -0.091 0.000 0.627 92 A CB -1.079 17.867 19.000 -0.089 0.000 0.818 92 A HN 0.539 nan 8.150 nan 0.000 0.445 93 A N -0.718 121.811 122.820 -0.486 0.000 1.933 93 A HA 0.031 4.352 4.320 0.001 0.000 0.218 93 A C 2.242 179.495 177.584 -0.551 0.000 1.175 93 A CA 1.749 53.300 52.037 -0.811 0.000 0.628 93 A CB -0.833 17.559 19.000 -1.014 0.000 0.814 93 A HN 0.371 nan 8.150 nan 0.000 0.444 94 V N -0.326 119.274 119.914 -0.523 0.000 2.270 94 V HA -0.224 3.897 4.120 0.001 0.000 0.245 94 V C 2.748 178.737 176.094 -0.175 0.000 1.043 94 V CA 2.467 64.544 62.300 -0.372 0.000 1.014 94 V CB -1.344 30.161 31.823 -0.531 0.000 0.645 94 V HN 0.601 nan 8.190 nan 0.000 0.447 95 T N 0.777 115.271 114.554 -0.100 0.000 2.624 95 T HA -0.295 4.056 4.350 0.001 0.000 0.268 95 T C 2.045 176.749 174.700 0.007 0.000 1.041 95 T CA 1.981 64.076 62.100 -0.009 0.000 1.159 95 T CB -0.599 68.329 68.868 0.100 0.000 0.863 95 T HN 0.587 nan 8.240 nan 0.000 0.434 96 A N 1.562 124.377 122.820 -0.008 0.000 1.940 96 A HA -0.175 4.146 4.320 0.001 0.000 0.219 96 A C 2.324 179.984 177.584 0.128 0.000 1.176 96 A CA 1.483 53.567 52.037 0.078 0.000 0.631 96 A CB -0.418 18.661 19.000 0.132 0.000 0.814 96 A HN 0.380 nan 8.150 nan 0.000 0.446 97 E N -0.210 120.056 120.200 0.111 0.000 2.106 97 E HA -0.114 4.236 4.350 0.001 0.000 0.192 97 E C 1.979 178.621 176.600 0.069 0.000 0.984 97 E CA 1.045 57.523 56.400 0.129 0.000 0.806 97 E CB -0.313 29.453 29.700 0.109 0.000 0.750 97 E HN 0.759 nan 8.360 nan 0.000 0.458 98 I N 0.872 121.463 120.570 0.035 0.000 2.286 98 I HA -0.181 3.990 4.170 0.001 0.000 0.245 98 I C 2.468 178.605 176.117 0.035 0.000 1.104 98 I CA 0.793 62.107 61.300 0.023 0.000 1.397 98 I CB -0.215 37.785 38.000 -0.000 0.000 1.072 98 I HN -0.022 nan 8.210 nan 0.000 0.417 99 V N -0.842 119.099 119.914 0.045 0.000 3.041 99 V HA 0.336 4.456 4.120 0.001 0.000 0.260 99 V C 1.151 177.278 176.094 0.054 0.000 1.105 99 V CA 0.358 62.688 62.300 0.051 0.000 1.125 99 V CB -1.557 30.302 31.823 0.061 0.000 0.730 99 V HN 0.532 nan 8.190 nan 0.000 0.479 100 G N 0.574 109.413 108.800 0.065 0.000 2.855 100 G HA2 -0.233 3.728 3.960 0.001 0.000 0.352 100 G HA3 -0.233 3.728 3.960 0.001 0.000 0.352 100 G C 0.209 175.148 174.900 0.063 0.000 1.415 100 G CA 0.245 45.382 45.100 0.063 0.000 0.871 100 G HN 0.409 nan 8.290 nan 0.000 0.543 101 E N -0.096 120.134 120.200 0.050 0.000 2.265 101 E HA -0.099 4.252 4.350 0.001 0.000 0.196 101 E C 1.117 177.741 176.600 0.041 0.000 0.996 101 E CA 1.285 57.711 56.400 0.043 0.000 0.832 101 E CB 0.032 29.747 29.700 0.025 0.000 0.756 101 E HN 0.501 nan 8.360 nan 0.000 0.491 102 D N 0.125 120.548 120.400 0.038 0.000 2.349 102 D HA 0.075 4.716 4.640 0.001 0.000 0.214 102 D C 0.713 177.037 176.300 0.041 0.000 1.063 102 D CA 0.123 54.143 54.000 0.035 0.000 0.847 102 D CB 0.413 41.228 40.800 0.027 0.000 0.933 102 D HN 0.027 nan 8.370 nan 0.000 0.513 103 G N 0.529 109.359 108.800 0.051 0.000 2.547 103 G HA2 0.487 4.447 3.960 0.001 0.000 0.291 103 G HA3 0.487 4.447 3.960 0.001 0.000 0.291 103 G C -0.841 174.099 174.900 0.068 0.000 1.211 103 G CA -0.264 44.872 45.100 0.059 0.000 0.950 103 G HN 0.093 nan 8.290 nan 0.000 0.504 104 L N -0.527 120.744 121.223 0.079 0.000 2.401 104 L HA 0.694 5.035 4.340 0.001 0.000 0.266 104 L C -0.846 176.083 176.870 0.098 0.000 0.991 104 L CA -0.745 54.146 54.840 0.086 0.000 0.818 104 L CB 2.517 44.628 42.059 0.088 0.000 1.321 104 L HN 0.316 nan 8.230 nan 0.000 0.413 105 V N 4.788 124.749 119.914 0.078 0.000 2.444 105 V HA 0.530 4.651 4.120 0.001 0.000 0.294 105 V C -0.541 175.562 176.094 0.015 0.000 1.022 105 V CA -0.754 61.576 62.300 0.049 0.000 0.850 105 V CB 1.718 33.559 31.823 0.030 0.000 0.992 105 V HN 0.502 nan 8.190 nan 0.000 0.426 106 V N 3.688 123.597 119.914 -0.007 0.000 2.394 106 V HA 0.584 4.705 4.120 0.001 0.000 0.282 106 V C 0.268 176.242 176.094 -0.201 0.000 1.031 106 V CA -0.070 62.180 62.300 -0.084 0.000 0.881 106 V CB 1.652 33.469 31.823 -0.009 0.000 0.982 106 V HN 0.862 nan 8.190 nan 0.000 0.451 107 S N 5.587 121.164 115.700 -0.206 0.000 2.561 107 S HA 0.722 5.192 4.470 0.001 0.000 0.303 107 S C -0.915 173.555 174.600 -0.217 0.000 1.110 107 S CA -0.640 57.427 58.200 -0.223 0.000 1.034 107 S CB 0.757 63.861 63.200 -0.160 0.000 1.010 107 S HN 0.466 nan 8.310 nan 0.000 0.482 108 I N 3.752 124.190 120.570 -0.219 0.000 2.377 108 I HA 0.570 4.740 4.170 0.001 0.000 0.293 108 I C -0.002 176.042 176.117 -0.122 0.000 0.987 108 I CA -0.711 60.486 61.300 -0.171 0.000 1.185 108 I CB 1.374 39.283 38.000 -0.151 0.000 1.341 108 I HN 0.672 nan 8.210 nan 0.000 0.455 109 E N 4.960 125.109 120.200 -0.084 0.000 2.248 109 E HA 0.404 4.755 4.350 0.001 0.000 0.267 109 E C 0.356 176.937 176.600 -0.032 0.000 0.877 109 E CA -0.564 55.805 56.400 -0.052 0.000 0.759 109 E CB 1.910 31.588 29.700 -0.036 0.000 1.182 109 E HN 0.462 nan 8.360 nan 0.000 0.418 110 R N 3.148 123.636 120.500 -0.020 0.000 2.093 110 R HA 0.279 4.620 4.340 0.001 0.000 0.224 110 R C 0.230 176.530 176.300 0.000 0.000 1.101 110 R CA 0.616 56.712 56.100 -0.007 0.000 0.979 110 R CB 0.121 30.421 30.300 0.000 0.000 0.877 110 R HN 0.577 nan 8.270 nan 0.000 0.441 111 I N 1.988 122.560 120.570 0.003 0.000 2.312 111 I HA 0.156 4.327 4.170 0.001 0.000 0.291 111 I C -1.795 174.327 176.117 0.007 0.000 1.031 111 I CA -2.291 59.014 61.300 0.008 0.000 1.293 111 I CB 1.875 39.884 38.000 0.014 0.000 1.403 111 I HN -0.026 nan 8.210 nan 0.000 0.484 112 P HA -0.126 nan 4.420 nan 0.000 0.217 112 P C 0.983 178.289 177.300 0.010 0.000 1.150 112 P CA 1.190 64.294 63.100 0.007 0.000 0.832 112 P CB 0.298 32.002 31.700 0.008 0.000 0.787 113 E N -0.827 119.381 120.200 0.013 0.000 2.106 113 E HA -0.136 4.214 4.350 0.001 0.000 0.192 113 E C 1.822 178.435 176.600 0.020 0.000 0.984 113 E CA 0.721 57.131 56.400 0.016 0.000 0.806 113 E CB -1.018 28.692 29.700 0.017 0.000 0.750 113 E HN 0.072 nan 8.360 nan 0.000 0.458 114 L N 0.509 121.744 121.223 0.021 0.000 2.072 114 L HA 0.035 4.376 4.340 0.001 0.000 0.205 114 L C 2.079 178.966 176.870 0.028 0.000 1.079 114 L CA 1.850 56.706 54.840 0.028 0.000 0.752 114 L CB -1.187 40.888 42.059 0.027 0.000 0.906 114 L HN 0.123 nan 8.230 nan 0.000 0.436 115 A N -0.741 122.089 122.820 0.016 0.000 1.892 115 A HA -0.283 4.037 4.320 0.001 0.000 0.218 115 A C 2.273 179.867 177.584 0.016 0.000 1.188 115 A CA 1.964 54.007 52.037 0.009 0.000 0.631 115 A CB -0.682 18.315 19.000 -0.005 0.000 0.822 115 A HN 0.470 nan 8.150 nan 0.000 0.447 116 E N 0.144 120.353 120.200 0.016 0.000 2.051 116 E HA -0.163 4.188 4.350 0.001 0.000 0.192 116 E C 1.979 178.593 176.600 0.025 0.000 0.991 116 E CA 1.853 58.264 56.400 0.018 0.000 0.799 116 E CB -0.203 29.506 29.700 0.014 0.000 0.748 116 E HN 0.653 nan 8.360 nan 0.000 0.449 117 K N -0.180 120.237 120.400 0.029 0.000 2.097 117 K HA -0.070 4.251 4.320 0.001 0.000 0.206 117 K C 2.177 178.809 176.600 0.052 0.000 1.049 117 K CA 1.075 57.382 56.287 0.033 0.000 0.933 117 K CB -0.207 32.314 32.500 0.035 0.000 0.717 117 K HN 0.162 nan 8.250 nan 0.000 0.442 118 A N 1.678 124.541 122.820 0.072 0.000 1.877 118 A HA -0.241 4.079 4.320 0.001 0.000 0.216 118 A C 2.136 179.781 177.584 0.102 0.000 1.186 118 A CA 1.879 53.985 52.037 0.116 0.000 0.620 118 A CB -0.477 18.583 19.000 0.099 0.000 0.822 118 A HN 0.298 nan 8.150 nan 0.000 0.443 119 E N 0.149 120.387 120.200 0.063 0.000 2.085 119 E HA -0.188 4.162 4.350 0.001 0.000 0.194 119 E C 2.171 178.804 176.600 0.056 0.000 0.994 119 E CA 1.728 58.162 56.400 0.055 0.000 0.801 119 E CB -0.210 29.509 29.700 0.031 0.000 0.743 119 E HN 0.617 nan 8.360 nan 0.000 0.453 120 R N -0.751 119.771 120.500 0.038 0.000 2.090 120 R HA -0.012 4.329 4.340 0.001 0.000 0.228 120 R C 2.442 178.746 176.300 0.008 0.000 1.110 120 R CA 1.613 57.726 56.100 0.021 0.000 0.973 120 R CB -0.452 29.854 30.300 0.010 0.000 0.869 120 R HN 0.196 nan 8.270 nan 0.000 0.440 121 T N 2.047 116.596 114.554 -0.009 0.000 2.684 121 T HA -0.115 4.235 4.350 0.001 0.000 0.267 121 T C 1.967 176.654 174.700 -0.021 0.000 1.036 121 T CA 1.177 63.218 62.100 -0.097 0.000 1.148 121 T CB -0.243 68.484 68.868 -0.235 0.000 0.863 121 T HN 0.103 nan 8.240 nan 0.000 0.436 122 L N 0.279 121.578 121.223 0.127 0.000 2.012 122 L HA -0.129 4.211 4.340 0.001 0.000 0.210 122 L C 3.047 180.046 176.870 0.215 0.000 1.073 122 L CA 1.232 56.238 54.840 0.278 0.000 0.748 122 L CB -0.486 41.726 42.059 0.255 0.000 0.891 122 L HN 0.050 nan 8.230 nan 0.000 0.431 123 R N 0.472 121.042 120.500 0.116 0.000 2.073 123 R HA -0.163 4.178 4.340 0.001 0.000 0.234 123 R C 2.174 178.497 176.300 0.039 0.000 1.134 123 R CA 1.303 57.445 56.100 0.071 0.000 0.952 123 R CB -0.653 29.675 30.300 0.046 0.000 0.850 123 R HN 0.380 nan 8.270 nan 0.000 0.433 124 K N 0.875 121.288 120.400 0.021 0.000 2.160 124 K HA -0.112 4.208 4.320 0.001 0.000 0.206 124 K C 1.742 178.337 176.600 -0.007 0.000 1.047 124 K CA 1.281 57.566 56.287 -0.004 0.000 0.930 124 K CB -0.058 32.425 32.500 -0.027 0.000 0.720 124 K HN 0.153 nan 8.250 nan 0.000 0.450 125 L N -0.723 120.513 121.223 0.021 0.000 2.567 125 L HA 0.176 4.517 4.340 0.001 0.000 0.225 125 L C 1.135 177.934 176.870 -0.117 0.000 1.119 125 L CA 0.442 55.285 54.840 0.006 0.000 0.871 125 L CB 0.377 42.526 42.059 0.150 0.000 1.036 125 L HN 0.603 nan 8.230 nan 0.000 0.459 126 G N -0.996 107.755 108.800 -0.082 0.000 2.141 126 G HA2 -0.309 3.652 3.960 0.001 0.000 0.231 126 G HA3 -0.309 3.652 3.960 0.001 0.000 0.231 126 G C -0.126 174.654 174.900 -0.199 0.000 0.984 126 G CA -0.527 44.485 45.100 -0.146 0.000 0.660 126 G HN 0.251 nan 8.290 nan 0.000 0.525 127 Y N 1.914 122.252 120.300 0.062 0.000 2.568 127 Y HA 0.357 4.908 4.550 0.001 0.000 0.338 127 Y C 0.991 176.923 175.900 0.053 0.000 1.245 127 Y CA -0.312 57.830 58.100 0.070 0.000 1.667 127 Y CB 0.447 38.973 38.460 0.109 0.000 1.568 127 Y HN 0.082 nan 8.280 nan 0.000 0.471 128 D N 0.315 120.784 120.400 0.115 0.000 2.349 128 D HA -0.046 4.595 4.640 0.001 0.000 0.214 128 D C 0.693 177.042 176.300 0.080 0.000 1.063 128 D CA 0.366 54.415 54.000 0.082 0.000 0.847 128 D CB 0.118 40.942 40.800 0.039 0.000 0.933 128 D HN 0.527 nan 8.370 nan 0.000 0.513 129 N N 0.209 118.971 118.700 0.105 0.000 2.273 129 N HA 0.016 4.757 4.740 0.001 0.000 0.231 129 N C -0.477 175.090 175.510 0.094 0.000 1.134 129 N CA -0.148 52.956 53.050 0.089 0.000 0.856 129 N CB 0.443 38.982 38.487 0.086 0.000 1.068 129 N HN -0.189 nan 8.380 nan 0.000 0.510 130 V N 1.618 121.593 119.914 0.103 0.000 2.384 130 V HA 0.422 4.542 4.120 0.001 0.000 0.287 130 V C 0.131 176.249 176.094 0.039 0.000 1.020 130 V CA -0.768 61.573 62.300 0.068 0.000 0.850 130 V CB 1.500 33.369 31.823 0.077 0.000 0.987 130 V HN 0.124 nan 8.190 nan 0.000 0.436 131 I N 5.322 125.893 120.570 0.002 0.000 2.312 131 I HA 0.393 4.564 4.170 0.001 0.000 0.290 131 I C -0.349 175.721 176.117 -0.080 0.000 1.008 131 I CA -0.678 60.603 61.300 -0.033 0.000 1.226 131 I CB 1.678 39.646 38.000 -0.054 0.000 1.371 131 I HN 0.269 nan 8.210 nan 0.000 0.468 132 V N 7.884 127.761 119.914 -0.062 0.000 2.407 132 V HA 0.437 4.558 4.120 0.001 0.000 0.278 132 V C 0.058 176.090 176.094 -0.103 0.000 1.037 132 V CA -0.332 61.921 62.300 -0.078 0.000 0.900 132 V CB 1.564 33.369 31.823 -0.031 0.000 0.983 132 V HN 0.495 nan 8.190 nan 0.000 0.459 133 I N 4.522 125.001 120.570 -0.153 0.000 2.498 133 I HA 0.397 4.568 4.170 0.001 0.000 0.290 133 I C -0.338 175.720 176.117 -0.099 0.000 1.032 133 I CA -0.792 60.411 61.300 -0.162 0.000 1.073 133 I CB 2.315 40.105 38.000 -0.350 0.000 1.251 133 I HN 0.273 nan 8.210 nan 0.000 0.426 134 V N 5.536 125.421 119.914 -0.049 0.000 2.488 134 V HA 0.798 4.919 4.120 0.001 0.000 0.277 134 V C 0.620 176.708 176.094 -0.010 0.000 1.046 134 V CA 0.381 62.666 62.300 -0.025 0.000 0.986 134 V CB 0.539 32.358 31.823 -0.007 0.000 0.989 134 V HN 1.028 nan 8.190 nan 0.000 0.475 135 G N 3.920 112.713 108.800 -0.011 0.000 2.321 135 G HA2 0.250 4.211 3.960 0.001 0.000 0.296 135 G HA3 0.250 4.211 3.960 0.001 0.000 0.296 135 G C -1.664 173.236 174.900 0.000 0.000 1.287 135 G CA -0.689 44.416 45.100 0.009 0.000 0.846 135 G HN 0.515 nan 8.290 nan 0.000 0.508 136 D N 0.272 120.678 120.400 0.010 0.000 2.393 136 D HA 0.439 5.080 4.640 0.001 0.000 0.232 136 D C 1.511 177.803 176.300 -0.012 0.000 1.192 136 D CA 0.442 54.441 54.000 -0.003 0.000 0.882 136 D CB 0.800 41.601 40.800 0.001 0.000 1.038 136 D HN 0.625 nan 8.370 nan 0.000 0.499 137 G N 2.408 111.187 108.800 -0.036 0.000 2.598 137 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 137 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 137 G C 1.415 176.274 174.900 -0.069 0.000 1.131 137 G CA 1.057 46.120 45.100 -0.062 0.000 0.785 137 G HN 0.585 nan 8.290 nan 0.000 0.539 138 T N -0.793 113.724 114.554 -0.061 0.000 3.072 138 T HA 0.095 4.446 4.350 0.001 0.000 0.266 138 T C 2.031 176.698 174.700 -0.054 0.000 1.127 138 T CA 0.392 62.449 62.100 -0.073 0.000 1.107 138 T CB -0.171 68.650 68.868 -0.078 0.000 0.910 138 T HN 0.217 nan 8.240 nan 0.000 0.513 139 L N 0.696 121.901 121.223 -0.031 0.000 2.592 139 L HA 0.385 4.725 4.340 0.001 0.000 0.227 139 L C 1.847 178.719 176.870 0.004 0.000 1.127 139 L CA 0.019 54.851 54.840 -0.014 0.000 0.884 139 L CB -1.189 40.869 42.059 -0.002 0.000 1.065 139 L HN 0.613 nan 8.230 nan 0.000 0.457 140 G N 0.619 109.415 108.800 -0.007 0.000 2.552 140 G HA2 -0.382 3.579 3.960 0.001 0.000 0.265 140 G HA3 -0.382 3.579 3.960 0.001 0.000 0.265 140 G C -0.655 174.327 174.900 0.138 0.000 1.234 140 G CA 0.234 45.340 45.100 0.009 0.000 0.944 140 G HN 0.208 nan 8.290 nan 0.000 0.568 141 Y N 0.988 121.303 120.300 0.025 0.000 2.441 141 Y HA 0.514 5.064 4.550 0.001 0.000 0.345 141 Y C 1.067 177.070 175.900 0.172 0.000 1.129 141 Y CA 0.247 58.397 58.100 0.083 0.000 1.333 141 Y CB 0.581 39.080 38.460 0.065 0.000 1.104 141 Y HN 0.724 nan 8.280 nan 0.000 0.551 142 E N 3.089 123.184 120.200 -0.175 0.000 2.070 142 E HA -0.183 4.167 4.350 0.001 0.000 0.197 142 E C -0.916 175.536 176.600 -0.247 0.000 1.004 142 E CA 2.000 58.306 56.400 -0.158 0.000 0.805 142 E CB -0.326 29.289 29.700 -0.142 0.000 0.744 142 E HN 0.564 nan 8.360 nan 0.000 0.451 143 P HA -0.169 nan 4.420 nan 0.000 0.217 143 P C 0.689 177.912 177.300 -0.128 0.000 1.148 143 P CA 1.224 64.121 63.100 -0.337 0.000 0.828 143 P CB 0.109 31.510 31.700 -0.499 0.000 0.783 144 L N -3.368 117.853 121.223 -0.003 0.000 2.769 144 L HA 0.478 4.819 4.340 0.001 0.000 0.240 144 L C 0.887 177.585 176.870 -0.286 0.000 1.163 144 L CA -0.123 54.747 54.840 0.050 0.000 0.962 144 L CB -0.220 42.019 42.059 0.300 0.000 1.258 144 L HN -0.025 nan 8.230 nan 0.000 0.513 145 A N -0.233 122.409 122.820 -0.298 0.000 5.305 145 A HA -0.026 4.295 4.320 0.001 0.000 0.204 145 A C -2.768 174.587 177.584 -0.381 0.000 2.555 145 A CA -0.694 51.165 52.037 -0.297 0.000 0.699 145 A CB -1.682 17.154 19.000 -0.274 0.000 0.696 145 A HN 0.077 nan 8.150 nan 0.000 0.299 146 P HA 0.691 nan 4.420 nan 0.000 0.290 146 P C -1.397 175.646 177.300 -0.429 0.000 1.275 146 P CA -0.029 62.913 63.100 -0.263 0.000 0.841 146 P CB 0.494 32.130 31.700 -0.108 0.000 1.042 147 Y N -0.216 120.092 120.300 0.012 0.000 2.457 147 Y HA 0.238 4.789 4.550 0.001 0.000 0.333 147 Y C 1.723 177.634 175.900 0.017 0.000 1.119 147 Y CA -0.174 57.937 58.100 0.018 0.000 1.143 147 Y CB 1.004 39.474 38.460 0.016 0.000 1.230 147 Y HN 0.313 nan 8.280 nan 0.000 0.469 148 D N 0.942 121.436 120.400 0.157 0.000 2.149 148 D HA -0.040 4.601 4.640 0.001 0.000 0.201 148 D C 0.288 176.655 176.300 0.111 0.000 0.972 148 D CA 1.475 55.536 54.000 0.102 0.000 0.835 148 D CB 0.395 41.245 40.800 0.082 0.000 0.966 148 D HN 0.341 nan 8.370 nan 0.000 0.476 149 R N -0.080 120.507 120.500 0.145 0.000 2.698 149 R HA 0.593 4.934 4.340 0.001 0.000 0.275 149 R C -0.593 175.772 176.300 0.109 0.000 1.001 149 R CA -0.557 55.613 56.100 0.118 0.000 0.896 149 R CB 2.270 32.635 30.300 0.110 0.000 1.218 149 R HN -0.056 nan 8.270 nan 0.000 0.462 150 I N 2.566 123.182 120.570 0.077 0.000 2.686 150 I HA 0.513 4.684 4.170 0.001 0.000 0.295 150 I C -1.108 175.050 176.117 0.069 0.000 1.114 150 I CA -1.130 60.159 61.300 -0.019 0.000 1.038 150 I CB 2.262 40.214 38.000 -0.080 0.000 1.238 150 I HN 0.625 nan 8.210 nan 0.000 0.420 151 Y N 2.224 122.432 120.300 -0.154 0.000 2.609 151 Y HA 0.776 5.327 4.550 0.001 0.000 0.336 151 Y C -0.804 174.977 175.900 -0.198 0.000 1.129 151 Y CA -0.953 57.050 58.100 -0.161 0.000 1.040 151 Y CB 1.511 39.881 38.460 -0.149 0.000 1.310 151 Y HN 0.574 nan 8.280 nan 0.000 0.460 152 T N -1.850 112.634 114.554 -0.116 0.000 2.924 152 T HA 0.509 4.860 4.350 0.001 0.000 0.291 152 T C 0.112 174.750 174.700 -0.104 0.000 1.045 152 T CA -0.210 61.767 62.100 -0.205 0.000 1.015 152 T CB 1.506 70.260 68.868 -0.190 0.000 1.103 152 T HN 1.200 nan 8.240 nan 0.000 0.496 153 T N -1.396 113.119 114.554 -0.065 0.000 3.215 153 T HA 0.648 4.999 4.350 0.001 0.000 0.271 153 T C 0.215 175.030 174.700 0.193 0.000 1.012 153 T CA -0.121 62.059 62.100 0.134 0.000 0.899 153 T CB -0.355 68.625 68.868 0.187 0.000 1.089 153 T HN 1.178 nan 8.240 nan 0.000 0.552 154 A N 0.622 123.431 122.820 -0.017 0.000 2.574 154 A HA 0.881 5.202 4.320 0.001 0.000 0.297 154 A C -0.419 177.130 177.584 -0.059 0.000 1.062 154 A CA -0.786 51.290 52.037 0.065 0.000 0.686 154 A CB 1.064 20.109 19.000 0.076 0.000 1.285 154 A HN 0.724 nan 8.150 nan 0.000 0.403 155 A N 0.696 123.542 122.820 0.044 0.000 2.366 155 A HA 0.693 5.013 4.320 0.001 0.000 0.272 155 A C 0.620 178.252 177.584 0.079 0.000 1.135 155 A CA 0.404 52.464 52.037 0.039 0.000 0.804 155 A CB 0.163 19.257 19.000 0.157 0.000 1.064 155 A HN 1.980 nan 8.150 nan 0.000 0.499 156 G N 0.987 109.710 108.800 -0.129 0.000 2.644 156 G HA2 0.626 4.587 3.960 0.001 0.000 0.307 156 G HA3 0.626 4.587 3.960 0.001 0.000 0.307 156 G C -1.939 172.566 174.900 -0.658 0.000 1.250 156 G CA -1.309 43.486 45.100 -0.509 0.000 0.996 156 G HN 0.387 nan 8.290 nan 0.000 0.489 157 P HA 0.057 nan 4.420 nan 0.000 0.225 157 P C 0.101 177.255 177.300 -0.243 0.000 1.156 157 P CA 1.106 63.882 63.100 -0.541 0.000 0.787 157 P CB 0.152 31.531 31.700 -0.534 0.000 0.802 158 K N -1.458 118.789 120.400 -0.255 0.000 2.578 158 K HA 0.442 4.763 4.320 0.001 0.000 0.287 158 K C -0.676 175.835 176.600 -0.149 0.000 1.010 158 K CA -1.108 55.089 56.287 -0.150 0.000 0.889 158 K CB 0.778 33.203 32.500 -0.124 0.000 1.514 158 K HN -0.271 nan 8.250 nan 0.000 0.424 159 I N 2.135 122.643 120.570 -0.104 0.000 2.505 159 I HA 0.117 4.288 4.170 0.001 0.000 0.287 159 I C -2.063 173.998 176.117 -0.093 0.000 1.104 159 I CA -1.846 59.397 61.300 -0.095 0.000 1.387 159 I CB -0.045 37.916 38.000 -0.066 0.000 1.404 159 I HN 0.311 nan 8.210 nan 0.000 0.528 160 P HA 0.004 nan 4.420 nan 0.000 0.267 160 P C 0.559 177.822 177.300 -0.062 0.000 1.205 160 P CA 0.006 63.052 63.100 -0.090 0.000 0.765 160 P CB 0.800 32.442 31.700 -0.096 0.000 0.828 161 E N 5.815 125.984 120.200 -0.052 0.000 2.097 161 E HA -0.190 4.161 4.350 0.001 0.000 0.196 161 E C -0.819 175.765 176.600 -0.027 0.000 1.000 161 E CA 2.186 58.564 56.400 -0.035 0.000 0.804 161 E CB -1.727 27.954 29.700 -0.031 0.000 0.740 161 E HN 0.416 nan 8.360 nan 0.000 0.454 162 P HA -0.154 nan 4.420 nan 0.000 0.218 162 P C 1.042 178.338 177.300 -0.007 0.000 1.148 162 P CA 1.189 64.279 63.100 -0.016 0.000 0.822 162 P CB -0.041 31.647 31.700 -0.020 0.000 0.784 163 L N -1.729 119.479 121.223 -0.026 0.000 2.072 163 L HA -0.102 4.239 4.340 0.001 0.000 0.205 163 L C 2.397 179.267 176.870 0.000 0.000 1.079 163 L CA 1.190 56.016 54.840 -0.025 0.000 0.752 163 L CB -0.829 41.192 42.059 -0.063 0.000 0.906 163 L HN -0.073 nan 8.230 nan 0.000 0.436 164 I N -0.246 120.318 120.570 -0.009 0.000 2.179 164 I HA -0.292 3.878 4.170 0.001 0.000 0.242 164 I C 2.810 178.934 176.117 0.013 0.000 1.088 164 I CA 1.330 62.630 61.300 0.000 0.000 1.357 164 I CB -0.374 37.620 38.000 -0.011 0.000 1.051 164 I HN 0.177 nan 8.210 nan 0.000 0.409 165 R N 0.501 121.006 120.500 0.009 0.000 2.091 165 R HA -0.205 4.136 4.340 0.001 0.000 0.238 165 R C 2.022 178.340 176.300 0.030 0.000 1.136 165 R CA 1.395 57.503 56.100 0.012 0.000 0.959 165 R CB -0.313 29.989 30.300 0.003 0.000 0.856 165 R HN 0.515 nan 8.270 nan 0.000 0.437 166 Q N 0.152 119.990 119.800 0.063 0.000 2.444 166 Q HA 0.032 4.372 4.340 0.001 0.000 0.206 166 Q C -0.410 175.690 176.000 0.166 0.000 0.948 166 Q CA -0.078 55.801 55.803 0.127 0.000 0.946 166 Q CB 0.307 29.178 28.738 0.222 0.000 1.027 166 Q HN 0.043 nan 8.270 nan 0.000 0.513 167 L N 1.301 122.586 121.223 0.103 0.000 2.312 167 L HA 0.209 4.550 4.340 0.001 0.000 0.281 167 L C -0.263 176.639 176.870 0.054 0.000 1.070 167 L CA -0.077 54.822 54.840 0.098 0.000 0.805 167 L CB 0.902 42.998 42.059 0.062 0.000 1.174 167 L HN -0.173 nan 8.230 nan 0.000 0.434 168 K N 2.325 122.754 120.400 0.049 0.000 2.380 168 K HA 0.011 4.332 4.320 0.001 0.000 0.267 168 K C -0.367 176.245 176.600 0.019 0.000 0.990 168 K CA -0.257 56.042 56.287 0.020 0.000 0.946 168 K CB 0.254 32.763 32.500 0.016 0.000 0.937 168 K HN 0.568 nan 8.250 nan 0.000 0.491 169 D N 0.516 120.921 120.400 0.009 0.000 2.493 169 D HA 0.033 4.674 4.640 0.001 0.000 0.240 169 D C 1.067 177.374 176.300 0.011 0.000 1.142 169 D CA 1.746 55.751 54.000 0.008 0.000 0.872 169 D CB 0.517 41.319 40.800 0.003 0.000 1.173 169 D HN 0.671 nan 8.370 nan 0.000 0.467 170 G N 2.281 111.089 108.800 0.012 0.000 2.234 170 G HA2 -0.193 3.767 3.960 0.001 0.000 0.260 170 G HA3 -0.193 3.767 3.960 0.001 0.000 0.260 170 G C 0.763 175.675 174.900 0.020 0.000 0.987 170 G CA 0.363 45.472 45.100 0.014 0.000 0.625 170 G HN 0.880 nan 8.290 nan 0.000 0.532 171 G N -0.083 108.733 108.800 0.026 0.000 2.594 171 G HA2 0.491 4.452 3.960 0.001 0.000 0.243 171 G HA3 0.491 4.452 3.960 0.001 0.000 0.243 171 G C -0.046 174.875 174.900 0.034 0.000 1.229 171 G CA 0.079 45.202 45.100 0.038 0.000 0.843 171 G HN 0.510 nan 8.290 nan 0.000 0.578 172 K N 0.044 120.468 120.400 0.040 0.000 2.259 172 K HA 0.521 4.842 4.320 0.001 0.000 0.252 172 K C -1.060 175.563 176.600 0.038 0.000 0.936 172 K CA -0.647 55.660 56.287 0.032 0.000 0.810 172 K CB 2.689 35.206 32.500 0.028 0.000 1.143 172 K HN 0.343 nan 8.250 nan 0.000 0.427 173 L N 3.642 124.880 121.223 0.025 0.000 2.362 173 L HA 0.507 4.848 4.340 0.001 0.000 0.275 173 L C -1.732 175.147 176.870 0.016 0.000 0.998 173 L CA -1.158 53.694 54.840 0.021 0.000 0.820 173 L CB 1.307 43.366 42.059 -0.000 0.000 1.270 173 L HN 0.521 nan 8.230 nan 0.000 0.415 174 L N 7.008 128.250 121.223 0.032 0.000 2.349 174 L HA 0.745 5.086 4.340 0.001 0.000 0.278 174 L C -0.680 176.185 176.870 -0.009 0.000 0.996 174 L CA -0.178 54.671 54.840 0.016 0.000 0.825 174 L CB 1.490 43.563 42.059 0.024 0.000 1.243 174 L HN 0.792 nan 8.230 nan 0.000 0.412 175 M N 4.466 124.025 119.600 -0.068 0.000 2.534 175 M HA 0.708 5.189 4.480 0.001 0.000 0.280 175 M C -2.964 173.215 176.300 -0.201 0.000 1.217 175 M CA -1.519 53.688 55.300 -0.155 0.000 0.893 175 M CB 2.330 34.845 32.600 -0.142 0.000 1.730 175 M HN 0.212 nan 8.290 nan 0.000 0.483 176 P HA 0.425 nan 4.420 nan 0.000 0.284 176 P C -1.187 176.036 177.300 -0.128 0.000 1.253 176 P CA -0.378 62.572 63.100 -0.251 0.000 0.800 176 P CB 1.381 32.821 31.700 -0.434 0.000 0.961 177 V N 2.650 122.534 119.914 -0.051 0.000 2.540 177 V HA 0.879 5.000 4.120 0.001 0.000 0.302 177 V C 0.434 176.551 176.094 0.037 0.000 1.035 177 V CA 0.116 62.398 62.300 -0.030 0.000 0.873 177 V CB 1.171 32.969 31.823 -0.042 0.000 0.992 177 V HN 1.037 nan 8.190 nan 0.000 0.428 178 G N 3.691 112.547 108.800 0.094 0.000 2.362 178 G HA2 0.145 4.105 3.960 0.001 0.000 0.656 178 G HA3 0.145 4.105 3.960 0.001 0.000 0.656 178 G C -0.482 174.566 174.900 0.246 0.000 1.376 178 G CA -0.048 45.139 45.100 0.146 0.000 0.971 178 G HN 0.735 nan 8.290 nan 0.000 0.636 179 R N -0.426 120.108 120.500 0.058 0.000 2.055 179 R HA 0.350 4.691 4.340 0.001 0.000 0.221 179 R C 1.900 177.852 176.300 -0.579 0.000 1.154 179 R CA 2.174 57.970 56.100 -0.508 0.000 0.975 179 R CB -0.610 29.077 30.300 -1.022 0.000 0.869 179 R HN 0.654 nan 8.270 nan 0.000 0.437 180 Y N -0.769 119.522 120.300 -0.015 0.000 2.576 180 Y HA 0.394 4.944 4.550 0.001 0.000 0.282 180 Y C 0.339 176.260 175.900 0.035 0.000 1.139 180 Y CA -0.310 57.788 58.100 -0.005 0.000 1.265 180 Y CB 0.160 38.605 38.460 -0.024 0.000 1.376 180 Y HN -0.185 nan 8.280 nan 0.000 0.511 181 L N 2.947 124.281 121.223 0.185 0.000 2.261 181 L HA 0.326 4.666 4.340 0.001 0.000 0.289 181 L C -0.775 176.158 176.870 0.105 0.000 1.059 181 L CA -0.048 54.869 54.840 0.129 0.000 0.816 181 L CB 0.477 42.601 42.059 0.108 0.000 1.191 181 L HN 0.174 nan 8.230 nan 0.000 0.431 182 Q N 3.657 123.524 119.800 0.112 0.000 2.345 182 Q HA 0.584 4.924 4.340 0.001 0.000 0.268 182 Q C -0.942 175.118 176.000 0.099 0.000 1.054 182 Q CA -1.073 54.795 55.803 0.108 0.000 0.835 182 Q CB 2.768 31.593 28.738 0.145 0.000 1.339 182 Q HN 0.399 nan 8.270 nan 0.000 0.447 183 R N 1.282 121.825 120.500 0.072 0.000 2.589 183 R HA 0.443 4.784 4.340 0.001 0.000 0.293 183 R C -1.004 175.322 176.300 0.043 0.000 0.963 183 R CA -1.145 54.993 56.100 0.062 0.000 0.905 183 R CB 0.981 31.308 30.300 0.044 0.000 1.144 183 R HN 0.494 nan 8.270 nan 0.000 0.459 184 L N 3.314 124.573 121.223 0.059 0.000 2.313 184 L HA 0.283 4.624 4.340 0.001 0.000 0.282 184 L C -0.354 176.526 176.870 0.016 0.000 1.092 184 L CA -0.356 54.501 54.840 0.029 0.000 0.831 184 L CB 1.049 43.157 42.059 0.082 0.000 1.159 184 L HN 0.469 nan 8.230 nan 0.000 0.442 185 V N 4.098 124.006 119.914 -0.011 0.000 2.555 185 V HA 0.635 4.756 4.120 0.001 0.000 0.302 185 V C -0.960 175.130 176.094 -0.008 0.000 1.038 185 V CA -0.949 61.347 62.300 -0.006 0.000 0.887 185 V CB 1.793 33.608 31.823 -0.013 0.000 0.991 185 V HN 0.718 nan 8.190 nan 0.000 0.434 186 L N 5.065 126.290 121.223 0.002 0.000 2.280 186 L HA 0.923 5.264 4.340 0.001 0.000 0.287 186 L C 0.233 177.104 176.870 0.002 0.000 1.023 186 L CA -0.227 54.616 54.840 0.004 0.000 0.819 186 L CB 0.840 42.906 42.059 0.011 0.000 1.212 186 L HN 1.134 nan 8.230 nan 0.000 0.420 187 A N 4.528 127.348 122.820 0.000 0.000 2.318 187 A HA 0.643 4.964 4.320 0.001 0.000 0.324 187 A C -0.600 176.988 177.584 0.006 0.000 1.170 187 A CA -0.559 51.478 52.037 0.000 0.000 0.810 187 A CB 0.723 19.719 19.000 -0.006 0.000 1.198 187 A HN 0.730 nan 8.150 nan 0.000 0.484 188 E N 2.135 122.339 120.200 0.007 0.000 2.158 188 E HA 0.322 4.673 4.350 0.001 0.000 0.271 188 E C -0.522 176.083 176.600 0.008 0.000 0.911 188 E CA -0.600 55.806 56.400 0.010 0.000 0.767 188 E CB 0.926 30.632 29.700 0.009 0.000 1.120 188 E HN 0.603 nan 8.360 nan 0.000 0.405 189 K N 4.161 124.567 120.400 0.010 0.000 2.249 189 K HA 0.241 4.562 4.320 0.001 0.000 0.280 189 K C -0.672 175.932 176.600 0.007 0.000 1.033 189 K CA -0.256 56.036 56.287 0.008 0.000 0.946 189 K CB 0.645 33.151 32.500 0.011 0.000 1.005 189 K HN 0.495 nan 8.250 nan 0.000 0.469 190 R N 3.292 123.795 120.500 0.004 0.000 2.575 190 R HA 0.221 4.561 4.340 0.001 0.000 0.292 190 R C 0.073 176.374 176.300 0.002 0.000 1.246 190 R CA -0.088 56.014 56.100 0.003 0.000 0.973 190 R CB 1.487 31.788 30.300 0.003 0.000 1.187 190 R HN 1.073 nan 8.270 nan 0.000 0.478 191 G N 3.068 111.869 108.800 0.001 0.000 2.561 191 G HA2 -0.401 3.560 3.960 0.001 0.000 0.289 191 G HA3 -0.401 3.560 3.960 0.001 0.000 0.289 191 G C 0.256 175.155 174.900 -0.001 0.000 1.169 191 G CA 0.611 45.710 45.100 -0.000 0.000 0.980 191 G HN 0.708 nan 8.290 nan 0.000 0.550 192 D N 1.839 122.238 120.400 -0.002 0.000 2.342 192 D HA 0.248 4.889 4.640 0.001 0.000 0.221 192 D C 0.617 176.915 176.300 -0.003 0.000 1.101 192 D CA 0.684 54.682 54.000 -0.003 0.000 0.837 192 D CB 0.082 40.880 40.800 -0.004 0.000 0.938 192 D HN 0.709 nan 8.370 nan 0.000 0.508 193 E N 0.297 120.496 120.200 -0.002 0.000 2.221 193 E HA 0.576 4.927 4.350 0.001 0.000 0.268 193 E C -0.097 176.502 176.600 -0.001 0.000 0.933 193 E CA -1.067 55.332 56.400 -0.002 0.000 0.809 193 E CB 2.603 32.302 29.700 -0.001 0.000 1.190 193 E HN 0.235 nan 8.360 nan 0.000 0.406 194 I N -1.121 119.448 120.570 -0.002 0.000 2.569 194 I HA 0.545 4.716 4.170 0.001 0.000 0.296 194 I C -0.841 175.275 176.117 -0.002 0.000 1.028 194 I CA -1.092 60.207 61.300 -0.002 0.000 1.082 194 I CB 1.384 39.381 38.000 -0.005 0.000 1.264 194 I HN 0.376 nan 8.210 nan 0.000 0.429 195 I N 6.310 126.880 120.570 0.000 0.000 2.339 195 I HA 0.446 4.617 4.170 0.001 0.000 0.290 195 I C -0.435 175.682 176.117 0.001 0.000 0.994 195 I CA -0.323 60.977 61.300 0.001 0.000 1.191 195 I CB 1.562 39.564 38.000 0.003 0.000 1.343 195 I HN 0.457 nan 8.210 nan 0.000 0.458 196 I N 6.604 127.174 120.570 -0.000 0.000 2.406 196 I HA 0.384 4.555 4.170 0.001 0.000 0.290 196 I C -0.207 175.911 176.117 0.002 0.000 0.999 196 I CA -0.658 60.642 61.300 -0.001 0.000 1.124 196 I CB 1.642 39.639 38.000 -0.005 0.000 1.289 196 I HN 0.511 nan 8.210 nan 0.000 0.441 197 K N 4.766 125.169 120.400 0.005 0.000 2.244 197 K HA 0.297 4.618 4.320 0.001 0.000 0.260 197 K C -0.928 175.679 176.600 0.011 0.000 0.951 197 K CA -0.676 55.616 56.287 0.008 0.000 0.826 197 K CB 1.546 34.052 32.500 0.009 0.000 1.108 197 K HN 0.526 nan 8.250 nan 0.000 0.433 198 D N 2.715 123.124 120.400 0.014 0.000 2.383 198 D HA 0.054 4.695 4.640 0.001 0.000 0.252 198 D C -0.254 176.062 176.300 0.026 0.000 1.166 198 D CA -0.216 53.796 54.000 0.020 0.000 0.879 198 D CB 0.529 41.342 40.800 0.022 0.000 1.164 198 D HN 0.468 nan 8.370 nan 0.000 0.462 199 C N 4.018 123.339 119.300 0.035 0.000 2.881 199 C HA 0.691 5.152 4.460 0.001 0.000 0.290 199 C C 0.810 175.839 174.990 0.065 0.000 1.362 199 C CA 0.148 59.194 59.018 0.046 0.000 1.757 199 C CB -1.284 26.486 27.740 0.051 0.000 2.265 199 C HN 0.889 nan 8.230 nan 0.000 0.600 200 G N 2.340 111.177 108.800 0.061 0.000 2.612 200 G HA2 -0.001 3.959 3.960 0.001 0.000 0.686 200 G HA3 -0.001 3.959 3.960 0.001 0.000 0.686 200 G C -3.286 171.668 174.900 0.091 0.000 1.274 200 G CA -1.012 44.131 45.100 0.071 0.000 0.849 200 G HN 0.004 nan 8.290 nan 0.000 0.595 201 P HA 0.606 nan 4.420 nan 0.000 0.278 201 P C 0.055 177.441 177.300 0.142 0.000 1.238 201 P CA 0.093 63.257 63.100 0.106 0.000 0.794 201 P CB 1.620 33.372 31.700 0.086 0.000 0.955 202 V N -2.361 117.657 119.914 0.173 0.000 3.226 202 V HA 0.930 5.051 4.120 0.001 0.000 0.304 202 V C -1.251 174.978 176.094 0.225 0.000 1.336 202 V CA -1.360 61.081 62.300 0.234 0.000 1.066 202 V CB 1.464 33.548 31.823 0.435 0.000 1.087 202 V HN 0.616 nan 8.190 nan 0.000 0.451 203 A N 1.113 124.047 122.820 0.190 0.000 3.005 203 A HA 0.789 5.110 4.320 0.001 0.000 0.308 203 A C -0.989 176.669 177.584 0.123 0.000 1.173 203 A CA -0.298 51.841 52.037 0.169 0.000 0.796 203 A CB -0.036 19.021 19.000 0.094 0.000 1.325 203 A HN 0.751 nan 8.150 nan 0.000 0.467 204 F N 0.701 120.682 119.950 0.051 0.000 2.370 204 F HA 0.465 4.993 4.527 0.001 0.000 0.319 204 F C 1.265 177.093 175.800 0.046 0.000 1.129 204 F CA -0.399 57.629 58.000 0.047 0.000 1.109 204 F CB 1.229 40.261 39.000 0.052 0.000 1.262 204 F HN 0.433 nan 8.300 nan 0.000 0.534 205 V N 0.530 120.579 119.914 0.225 0.000 2.999 205 V HA 0.217 4.338 4.120 0.001 0.000 0.307 205 V C -2.343 173.850 176.094 0.165 0.000 1.084 205 V CA -1.680 60.709 62.300 0.148 0.000 1.155 205 V CB -0.101 31.786 31.823 0.106 0.000 0.975 205 V HN 0.490 nan 8.190 nan 0.000 0.490 206 P HA 0.200 nan 4.420 nan 0.000 0.271 206 P C -0.698 176.717 177.300 0.192 0.000 1.216 206 P CA -0.399 62.810 63.100 0.182 0.000 0.776 206 P CB 1.111 32.854 31.700 0.071 0.000 0.881 207 L N 4.830 126.186 121.223 0.221 0.000 2.283 207 L HA 0.219 4.560 4.340 0.001 0.000 0.287 207 L C -0.675 176.260 176.870 0.107 0.000 1.073 207 L CA -0.201 54.692 54.840 0.089 0.000 0.822 207 L CB 0.275 42.317 42.059 -0.028 0.000 1.186 207 L HN 0.066 nan 8.230 nan 0.000 0.436 208 V N 5.405 125.369 119.914 0.083 0.000 2.435 208 V HA 0.997 5.118 4.120 0.001 0.000 0.290 208 V C 0.571 176.680 176.094 0.025 0.000 1.030 208 V CA 0.172 62.522 62.300 0.083 0.000 0.881 208 V CB 0.774 32.646 31.823 0.082 0.000 0.983 208 V HN 1.040 nan 8.190 nan 0.000 0.445 209 G N 3.282 112.089 108.800 0.013 0.000 2.341 209 G HA2 0.155 4.116 3.960 0.001 0.000 0.293 209 G HA3 0.155 4.116 3.960 0.001 0.000 0.293 209 G C 0.078 174.967 174.900 -0.018 0.000 1.298 209 G CA -0.064 45.033 45.100 -0.006 0.000 0.868 209 G HN 0.572 nan 8.290 nan 0.000 0.540 210 K N -0.354 120.034 120.400 -0.019 0.000 2.063 210 K HA -0.074 4.247 4.320 0.001 0.000 0.208 210 K C 0.837 177.413 176.600 -0.040 0.000 1.048 210 K CA 1.636 57.910 56.287 -0.021 0.000 0.928 210 K CB 0.006 32.497 32.500 -0.016 0.000 0.713 210 K HN 0.391 nan 8.250 nan 0.000 0.442 211 E N 0.165 120.330 120.200 -0.058 0.000 2.411 211 E HA 0.148 4.499 4.350 0.001 0.000 0.204 211 E C 0.202 176.718 176.600 -0.139 0.000 1.059 211 E CA -0.097 56.252 56.400 -0.084 0.000 1.112 211 E CB 1.146 30.802 29.700 -0.074 0.000 1.168 211 E HN 0.414 nan 8.360 nan 0.000 0.445 212 G N -0.107 108.604 108.800 -0.149 0.000 3.183 212 G HA2 0.400 4.361 3.960 0.001 0.000 0.247 212 G HA3 0.400 4.361 3.960 0.001 0.000 0.247 212 G C -0.920 173.831 174.900 -0.249 0.000 1.211 212 G CA -0.751 44.190 45.100 -0.266 0.000 0.835 212 G HN -0.009 nan 8.290 nan 0.000 0.604 213 F N 1.667 121.592 119.950 -0.042 0.000 2.538 213 F HA 0.293 4.820 4.527 0.001 0.000 0.371 213 F C 0.981 176.765 175.800 -0.026 0.000 1.087 213 F CA -0.293 57.683 58.000 -0.041 0.000 1.250 213 F CB 0.882 39.849 39.000 -0.055 0.000 1.110 213 F HN -0.009 nan 8.300 nan 0.000 0.570 214 Q N 2.538 122.451 119.800 0.188 0.000 2.304 214 Q HA 0.282 4.623 4.340 0.001 0.000 0.260 214 Q C 0.833 176.885 176.000 0.086 0.000 0.965 214 Q CA 0.158 56.018 55.803 0.095 0.000 0.898 214 Q CB 0.889 29.669 28.738 0.070 0.000 1.196 214 Q HN 0.925 nan 8.270 nan 0.000 0.402 215 G N 0.000 108.836 108.800 0.060 0.000 5.446 215 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 215 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 215 G CA 0.000 45.129 45.100 0.048 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925