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 3k6h_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDIKLLDYL RVRRSTPALQ LSEPGPSKGE IEEILRLAVR VPDHGKLAPW DATA SEQUENCE RFVVYRGEER VRLSEAALRI ALEKNPDLDL QQQEAERTRF TRAPVVIAVI DATA SEQUENCE STAKPHFKIP EWEQVXSAGA VCLNVIFAAN ASGFAANWLT EWLAFDPAFL DATA SEQUENCE AEIGVSAEEK VAGYIHIGST TFPPVERPRP ELADVVTWVG D 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.672 174.700 -0.046 0.000 1.109 4 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 4 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 5 S N 1.995 117.660 115.700 -0.058 0.000 2.572 5 S HA 0.411 4.881 4.470 0.000 0.000 0.279 5 S C -0.929 173.633 174.600 -0.063 0.000 1.341 5 S CA 0.053 58.217 58.200 -0.060 0.000 1.043 5 S CB 0.223 63.380 63.200 -0.071 0.000 0.887 5 S HN 0.416 nan 8.310 nan 0.000 0.516 6 D N 2.518 122.886 120.400 -0.053 0.000 2.248 6 D HA 0.606 5.246 4.640 0.000 0.000 0.246 6 D C -0.881 175.389 176.300 -0.049 0.000 1.027 6 D CA -0.152 53.816 54.000 -0.053 0.000 0.853 6 D CB 1.410 42.186 40.800 -0.040 0.000 1.243 6 D HN 0.397 nan 8.370 nan 0.000 0.462 7 I N 0.920 121.455 120.570 -0.059 0.000 2.649 7 I HA 0.112 4.282 4.170 0.000 0.000 0.289 7 I C -0.105 175.990 176.117 -0.036 0.000 1.222 7 I CA -0.942 60.336 61.300 -0.037 0.000 1.046 7 I CB 1.594 39.566 38.000 -0.047 0.000 1.272 7 I HN -0.155 nan 8.210 nan 0.000 0.425 8 K N 3.444 123.840 120.400 -0.006 0.000 2.469 8 K HA 0.105 4.425 4.320 0.000 0.000 0.274 8 K C 1.011 177.619 176.600 0.013 0.000 0.983 8 K CA -0.237 56.048 56.287 -0.004 0.000 0.974 8 K CB 0.867 33.371 32.500 0.007 0.000 0.913 8 K HN 0.604 nan 8.250 nan 0.000 0.493 9 L N 3.292 124.512 121.223 -0.005 0.000 2.046 9 L HA -0.181 4.159 4.340 0.000 0.000 0.208 9 L C 1.894 178.800 176.870 0.060 0.000 1.077 9 L CA 1.520 56.366 54.840 0.010 0.000 0.747 9 L CB -0.554 41.486 42.059 -0.033 0.000 0.896 9 L HN 0.615 nan 8.230 nan 0.000 0.432 10 L N -0.354 120.888 121.223 0.033 0.000 2.083 10 L HA -0.181 4.159 4.340 0.000 0.000 0.209 10 L C 2.027 178.922 176.870 0.041 0.000 1.083 10 L CA 1.806 56.664 54.840 0.030 0.000 0.752 10 L CB -1.181 40.888 42.059 0.018 0.000 0.899 10 L HN 0.374 nan 8.230 nan 0.000 0.433 11 D N -1.842 118.591 120.400 0.055 0.000 2.219 11 D HA -0.227 4.413 4.640 0.000 0.000 0.205 11 D C 1.895 178.249 176.300 0.090 0.000 0.970 11 D CA 1.097 55.132 54.000 0.059 0.000 0.851 11 D CB -0.038 40.796 40.800 0.056 0.000 0.943 11 D HN 0.461 nan 8.370 nan 0.000 0.488 12 Y N 1.524 121.813 120.300 -0.019 0.000 2.243 12 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 12 Y C 2.142 178.048 175.900 0.010 0.000 1.124 12 Y CA 0.829 58.922 58.100 -0.013 0.000 1.159 12 Y CB -0.386 38.042 38.460 -0.053 0.000 1.008 12 Y HN -0.156 nan 8.280 nan 0.000 0.527 13 L N -0.006 121.143 121.223 -0.124 0.000 2.131 13 L HA -0.176 4.164 4.340 0.000 0.000 0.210 13 L C 2.174 178.973 176.870 -0.118 0.000 1.092 13 L CA 1.286 56.030 54.840 -0.159 0.000 0.759 13 L CB -0.422 41.615 42.059 -0.036 0.000 0.903 13 L HN 0.128 nan 8.230 nan 0.000 0.435 14 R N -1.158 119.301 120.500 -0.068 0.000 2.323 14 R HA 0.033 4.373 4.340 0.000 0.000 0.198 14 R C 1.132 177.405 176.300 -0.044 0.000 0.988 14 R CA 0.314 56.393 56.100 -0.036 0.000 1.041 14 R CB 0.411 30.706 30.300 -0.007 0.000 0.926 14 R HN 0.201 nan 8.270 nan 0.000 0.476 15 V N -0.798 119.064 119.914 -0.087 0.000 3.283 15 V HA 0.037 4.157 4.120 0.000 0.000 0.265 15 V C 0.473 176.512 176.094 -0.091 0.000 1.672 15 V CA -0.421 61.846 62.300 -0.055 0.000 1.020 15 V CB 0.479 32.299 31.823 -0.004 0.000 0.854 15 V HN 0.124 nan 8.190 nan 0.000 0.408 16 R N 2.266 122.615 120.500 -0.251 0.000 2.494 16 R HA 0.075 4.416 4.340 0.000 0.000 0.291 16 R C -0.138 176.117 176.300 -0.075 0.000 0.953 16 R CA 0.557 56.494 56.100 -0.271 0.000 1.098 16 R CB 0.216 30.182 30.300 -0.557 0.000 0.911 16 R HN 0.229 nan 8.270 nan 0.000 0.407 17 R N 2.450 122.953 120.500 0.006 0.000 2.522 17 R HA 0.196 4.536 4.340 0.000 0.000 0.283 17 R C -1.273 175.063 176.300 0.060 0.000 1.074 17 R CA -0.357 55.759 56.100 0.027 0.000 0.925 17 R CB 1.709 32.025 30.300 0.026 0.000 1.205 17 R HN 0.623 nan 8.270 nan 0.000 0.436 18 S N 1.893 117.627 115.700 0.057 0.000 2.573 18 S HA 0.225 4.695 4.470 0.000 0.000 0.277 18 S C -0.398 174.238 174.600 0.061 0.000 1.346 18 S CA 0.139 58.382 58.200 0.072 0.000 1.034 18 S CB 0.608 63.849 63.200 0.067 0.000 0.879 18 S HN 0.611 nan 8.310 nan 0.000 0.528 19 T N 3.995 118.590 114.554 0.069 0.000 2.794 19 T HA 0.451 4.801 4.350 0.000 0.000 0.280 19 T C -2.697 172.013 174.700 0.017 0.000 0.987 19 T CA -1.612 60.518 62.100 0.050 0.000 0.993 19 T CB 1.327 70.242 68.868 0.078 0.000 0.939 19 T HN 0.246 nan 8.240 nan 0.000 0.449 20 P HA 0.220 nan 4.420 nan 0.000 0.269 20 P C 0.677 177.924 177.300 -0.088 0.000 1.209 20 P CA -0.285 62.776 63.100 -0.065 0.000 0.776 20 P CB 0.419 32.063 31.700 -0.094 0.000 0.876 21 A N 3.609 126.348 122.820 -0.136 0.000 1.948 21 A HA -0.181 4.139 4.320 0.000 0.000 0.220 21 A C 1.909 179.415 177.584 -0.130 0.000 1.177 21 A CA 1.626 53.553 52.037 -0.182 0.000 0.636 21 A CB -1.320 17.435 19.000 -0.409 0.000 0.815 21 A HN 0.490 nan 8.150 nan 0.000 0.449 22 L N -0.615 120.526 121.223 -0.136 0.000 2.017 22 L HA -0.203 4.137 4.340 0.000 0.000 0.208 22 L C 2.453 179.243 176.870 -0.133 0.000 1.073 22 L CA 1.888 56.654 54.840 -0.122 0.000 0.745 22 L CB -1.918 40.058 42.059 -0.139 0.000 0.894 22 L HN 0.533 nan 8.230 nan 0.000 0.432 23 Q N -0.397 119.281 119.800 -0.203 0.000 2.561 23 Q HA -0.107 4.233 4.340 0.000 0.000 0.217 23 Q C -0.061 175.936 176.000 -0.004 0.000 0.980 23 Q CA 0.151 55.799 55.803 -0.258 0.000 0.927 23 Q CB -0.034 28.496 28.738 -0.347 0.000 0.980 23 Q HN 0.166 nan 8.270 nan 0.000 0.525 24 L N 1.002 122.229 121.223 0.007 0.000 2.261 24 L HA 0.120 4.460 4.340 0.000 0.000 0.289 24 L C -0.048 176.875 176.870 0.088 0.000 1.059 24 L CA 0.367 55.248 54.840 0.068 0.000 0.816 24 L CB 1.115 43.208 42.059 0.056 0.000 1.191 24 L HN -0.073 nan 8.230 nan 0.000 0.431 25 S N 2.179 117.953 115.700 0.123 0.000 2.690 25 S HA 0.538 5.008 4.470 0.000 0.000 0.285 25 S C -0.261 174.405 174.600 0.111 0.000 1.135 25 S CA -0.726 57.544 58.200 0.117 0.000 1.020 25 S CB 1.156 64.434 63.200 0.131 0.000 1.159 25 S HN 0.550 nan 8.310 nan 0.000 0.534 26 E N 1.480 121.740 120.200 0.099 0.000 2.222 26 E HA 0.489 4.839 4.350 0.000 0.000 0.272 26 E C -2.528 174.137 176.600 0.108 0.000 0.982 26 E CA -2.018 54.441 56.400 0.099 0.000 0.842 26 E CB 0.600 30.345 29.700 0.076 0.000 1.144 26 E HN 0.297 nan 8.360 nan 0.000 0.397 27 P HA 0.283 nan 4.420 nan 0.000 0.284 27 P C -0.217 177.199 177.300 0.194 0.000 1.258 27 P CA -0.530 62.657 63.100 0.146 0.000 0.824 27 P CB 1.493 33.287 31.700 0.156 0.000 1.038 28 G N 2.065 110.914 108.800 0.081 0.000 2.494 28 G HA2 0.519 4.479 3.960 0.000 0.000 0.270 28 G HA3 0.519 4.479 3.960 0.000 0.000 0.270 28 G C -2.584 172.180 174.900 -0.227 0.000 1.423 28 G CA -1.036 44.017 45.100 -0.079 0.000 1.055 28 G HN 0.394 nan 8.290 nan 0.000 0.536 29 P HA 0.334 nan 4.420 nan 0.000 0.295 29 P C -0.391 176.812 177.300 -0.161 0.000 1.319 29 P CA -0.681 62.150 63.100 -0.447 0.000 0.940 29 P CB 1.829 33.045 31.700 -0.807 0.000 1.192 30 S N 0.547 116.216 115.700 -0.051 0.000 2.579 30 S HA 0.066 4.536 4.470 0.000 0.000 0.275 30 S C 1.353 175.920 174.600 -0.055 0.000 1.345 30 S CA -0.333 57.849 58.200 -0.029 0.000 1.031 30 S CB 0.429 63.633 63.200 0.007 0.000 0.892 30 S HN 0.568 nan 8.310 nan 0.000 0.529 31 K N 1.895 122.267 120.400 -0.046 0.000 2.228 31 K HA -0.160 4.160 4.320 0.000 0.000 0.205 31 K C 1.771 178.341 176.600 -0.050 0.000 1.045 31 K CA 1.758 58.013 56.287 -0.052 0.000 0.931 31 K CB -1.010 31.466 32.500 -0.040 0.000 0.727 31 K HN 0.828 nan 8.250 nan 0.000 0.458 32 G N 0.279 109.059 108.800 -0.033 0.000 2.411 32 G HA2 -0.152 3.808 3.960 0.000 0.000 0.213 32 G HA3 -0.152 3.808 3.960 0.000 0.000 0.213 32 G C 1.086 175.970 174.900 -0.026 0.000 1.166 32 G CA 0.344 45.428 45.100 -0.026 0.000 0.802 32 G HN 0.381 nan 8.290 nan 0.000 0.533 33 E N 0.149 120.340 120.200 -0.015 0.000 2.077 33 E HA -0.077 4.273 4.350 0.000 0.000 0.193 33 E C 2.490 179.059 176.600 -0.051 0.000 0.989 33 E CA 0.684 57.085 56.400 0.002 0.000 0.800 33 E CB -0.116 29.616 29.700 0.053 0.000 0.746 33 E HN 0.413 nan 8.360 nan 0.000 0.452 34 I N 0.991 121.503 120.570 -0.097 0.000 2.315 34 I HA -0.223 3.947 4.170 0.000 0.000 0.248 34 I C 1.996 178.039 176.117 -0.124 0.000 1.117 34 I CA 1.229 62.451 61.300 -0.130 0.000 1.404 34 I CB -0.537 37.380 38.000 -0.137 0.000 1.071 34 I HN 0.139 nan 8.210 nan 0.000 0.419 35 E N 0.646 120.787 120.200 -0.098 0.000 2.204 35 E HA -0.250 4.100 4.350 0.000 0.000 0.194 35 E C 1.954 178.496 176.600 -0.097 0.000 0.989 35 E CA 0.927 57.267 56.400 -0.100 0.000 0.824 35 E CB 0.044 29.702 29.700 -0.070 0.000 0.756 35 E HN 0.360 nan 8.360 nan 0.000 0.477 36 E N 1.068 121.224 120.200 -0.073 0.000 2.112 36 E HA -0.079 4.271 4.350 0.000 0.000 0.190 36 E C 1.793 178.350 176.600 -0.072 0.000 0.979 36 E CA 0.660 57.026 56.400 -0.057 0.000 0.814 36 E CB -0.050 29.634 29.700 -0.027 0.000 0.762 36 E HN 0.199 nan 8.360 nan 0.000 0.460 37 I N 0.345 120.865 120.570 -0.084 0.000 2.179 37 I HA -0.262 3.908 4.170 0.000 0.000 0.242 37 I C 2.112 178.127 176.117 -0.170 0.000 1.088 37 I CA 1.017 62.258 61.300 -0.099 0.000 1.357 37 I CB -0.232 37.709 38.000 -0.098 0.000 1.051 37 I HN 0.190 nan 8.210 nan 0.000 0.409 38 L N -0.156 120.920 121.223 -0.244 0.000 2.109 38 L HA -0.123 4.217 4.340 0.000 0.000 0.207 38 L C 2.656 179.366 176.870 -0.266 0.000 1.086 38 L CA 0.889 55.495 54.840 -0.390 0.000 0.760 38 L CB -0.605 41.135 42.059 -0.530 0.000 0.910 38 L HN 0.162 nan 8.230 nan 0.000 0.437 39 R N 0.332 120.733 120.500 -0.166 0.000 2.159 39 R HA -0.126 4.214 4.340 0.000 0.000 0.237 39 R C 2.152 178.405 176.300 -0.078 0.000 1.131 39 R CA 1.121 57.162 56.100 -0.099 0.000 0.982 39 R CB -0.003 30.257 30.300 -0.068 0.000 0.868 39 R HN 0.372 nan 8.270 nan 0.000 0.453 40 L N -1.277 119.890 121.223 -0.092 0.000 2.253 40 L HA 0.077 4.417 4.340 0.000 0.000 0.205 40 L C 2.413 179.239 176.870 -0.074 0.000 1.078 40 L CA 0.648 55.449 54.840 -0.065 0.000 0.805 40 L CB -0.252 41.775 42.059 -0.052 0.000 0.963 40 L HN 0.195 nan 8.230 nan 0.000 0.459 41 A N 0.196 122.937 122.820 -0.133 0.000 1.930 41 A HA -0.144 4.176 4.320 0.000 0.000 0.217 41 A C 2.028 179.507 177.584 -0.176 0.000 1.175 41 A CA 1.526 53.467 52.037 -0.160 0.000 0.627 41 A CB -0.779 18.079 19.000 -0.236 0.000 0.815 41 A HN 0.309 nan 8.150 nan 0.000 0.443 42 V N -2.175 117.651 119.914 -0.148 0.000 3.541 42 V HA 0.084 4.204 4.120 0.000 0.000 0.272 42 V C 0.732 176.880 176.094 0.090 0.000 1.215 42 V CA 0.518 62.806 62.300 -0.020 0.000 1.176 42 V CB -1.274 30.654 31.823 0.175 0.000 0.854 42 V HN 0.442 nan 8.190 nan 0.000 0.496 43 R N 1.413 121.925 120.500 0.021 0.000 4.231 43 R HA 0.481 4.821 4.340 0.000 0.000 0.250 43 R C -0.513 175.815 176.300 0.047 0.000 1.600 43 R CA -0.143 55.987 56.100 0.050 0.000 1.523 43 R CB 0.601 30.916 30.300 0.024 0.000 1.422 43 R HN 0.579 nan 8.270 nan 0.000 0.759 44 V N -1.237 118.724 119.914 0.078 0.000 2.881 44 V HA 0.530 4.650 4.120 0.000 0.000 0.316 44 V C -2.171 174.000 176.094 0.129 0.000 1.070 44 V CA -3.113 59.231 62.300 0.073 0.000 0.976 44 V CB 1.330 33.168 31.823 0.026 0.000 1.038 44 V HN 0.214 nan 8.190 nan 0.000 0.446 45 P HA 0.289 nan 4.420 nan 0.000 0.262 45 P C -0.970 176.414 177.300 0.140 0.000 1.182 45 P CA 0.625 63.782 63.100 0.096 0.000 0.761 45 P CB 0.144 31.880 31.700 0.059 0.000 0.795 46 D N 1.093 121.571 120.400 0.130 0.000 2.354 46 D HA 0.022 4.662 4.640 0.000 0.000 0.230 46 D C -1.200 175.150 176.300 0.083 0.000 1.361 46 D CA -0.384 53.688 54.000 0.120 0.000 0.992 46 D CB 0.183 41.065 40.800 0.137 0.000 1.409 46 D HN 0.401 nan 8.370 nan 0.000 0.573 47 H N 2.413 121.455 119.070 -0.045 0.000 2.899 47 H HA 0.412 4.968 4.556 -0.000 0.000 0.303 47 H C 1.263 176.507 175.328 -0.140 0.000 1.042 47 H CA 1.490 57.496 56.048 -0.070 0.000 1.479 47 H CB 0.621 30.349 29.762 -0.056 0.000 1.493 47 H HN 0.782 nan 8.280 nan 0.000 0.534 48 G N 3.977 112.568 108.800 -0.347 0.000 2.194 48 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 48 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 48 G C 0.353 175.111 174.900 -0.237 0.000 0.987 48 G CA 0.101 44.959 45.100 -0.404 0.000 0.635 48 G HN 0.808 nan 8.290 nan 0.000 0.520 49 K N -0.957 119.353 120.400 -0.150 0.000 3.653 49 K HA -0.168 4.152 4.320 0.000 0.000 0.275 49 K C 1.160 177.661 176.600 -0.164 0.000 0.962 49 K CA 0.954 57.176 56.287 -0.108 0.000 0.773 49 K CB -1.320 31.146 32.500 -0.058 0.000 1.463 49 K HN 0.537 nan 8.250 nan 0.000 0.450 50 L N -0.398 120.677 121.223 -0.247 0.000 2.642 50 L HA 0.220 4.560 4.340 0.000 0.000 0.233 50 L C 0.929 177.557 176.870 -0.404 0.000 1.077 50 L CA 0.358 55.021 54.840 -0.295 0.000 0.879 50 L CB 0.371 42.221 42.059 -0.348 0.000 1.151 50 L HN 0.508 nan 8.230 nan 0.000 0.495 51 A N 1.546 124.003 122.820 -0.605 0.000 2.251 51 A HA -0.137 4.183 4.320 0.000 0.000 0.283 51 A C -1.763 175.125 177.584 -1.160 0.000 1.415 51 A CA 0.160 51.481 52.037 -1.193 0.000 0.742 51 A CB -1.484 17.082 19.000 -0.724 0.000 1.151 51 A HN 0.276 nan 8.150 nan 0.000 0.354 52 P HA 0.188 nan 4.420 nan 0.000 0.246 52 P C -0.079 176.889 177.300 -0.553 0.000 1.686 52 P CA 0.429 63.139 63.100 -0.650 0.000 0.867 52 P CB -0.778 30.688 31.700 -0.390 0.000 1.733 53 W N 0.380 121.602 121.300 -0.130 0.000 3.042 53 W HA 0.593 5.253 4.660 0.000 0.000 0.342 53 W C -0.441 175.920 176.519 -0.265 0.000 1.240 53 W CA -1.061 56.139 57.345 -0.241 0.000 1.166 53 W CB 1.058 30.311 29.460 -0.344 0.000 1.469 53 W HN -0.133 nan 8.180 nan 0.000 0.579 54 R N 0.232 120.664 120.500 -0.113 0.000 2.680 54 R HA 0.726 5.066 4.340 0.000 0.000 0.269 54 R C -2.316 173.772 176.300 -0.354 0.000 1.026 54 R CA -0.613 55.430 56.100 -0.094 0.000 0.889 54 R CB 1.800 32.091 30.300 -0.015 0.000 1.241 54 R HN 0.267 nan 8.270 nan 0.000 0.463 55 F N 0.819 120.784 119.950 0.026 0.000 2.522 55 F HA 0.645 5.172 4.527 0.000 0.000 0.324 55 F C -0.326 175.428 175.800 -0.076 0.000 1.077 55 F CA -1.097 56.882 58.000 -0.034 0.000 0.944 55 F CB 2.545 41.511 39.000 -0.057 0.000 1.175 55 F HN 0.150 nan 8.300 nan 0.000 0.468 56 V N 3.203 123.147 119.914 0.051 0.000 2.447 56 V HA 0.340 4.460 4.120 0.000 0.000 0.292 56 V C -0.768 175.131 176.094 -0.325 0.000 1.021 56 V CA -0.831 61.364 62.300 -0.175 0.000 0.850 56 V CB 1.616 33.292 31.823 -0.245 0.000 1.005 56 V HN 0.540 nan 8.190 nan 0.000 0.426 57 V N 5.714 125.451 119.914 -0.295 0.000 2.432 57 V HA 0.373 4.493 4.120 0.000 0.000 0.271 57 V C -0.734 175.171 176.094 -0.315 0.000 1.046 57 V CA -0.459 61.710 62.300 -0.218 0.000 0.945 57 V CB 0.509 32.259 31.823 -0.123 0.000 0.992 57 V HN 0.701 nan 8.190 nan 0.000 0.471 58 Y N 5.681 126.007 120.300 0.042 0.000 2.334 58 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 58 Y C 0.556 176.474 175.900 0.031 0.000 0.960 58 Y CA -0.753 57.372 58.100 0.042 0.000 1.164 58 Y CB 1.276 39.795 38.460 0.099 0.000 1.155 58 Y HN 0.706 nan 8.280 nan 0.000 0.478 59 R N 1.158 121.749 120.500 0.152 0.000 2.764 59 R HA 0.858 5.198 4.340 0.000 0.000 0.270 59 R C 0.004 176.346 176.300 0.070 0.000 1.014 59 R CA -0.615 55.539 56.100 0.091 0.000 0.904 59 R CB 1.503 31.823 30.300 0.033 0.000 1.236 59 R HN 0.825 nan 8.270 nan 0.000 0.466 60 G N 1.570 110.403 108.800 0.054 0.000 2.553 60 G HA2 -0.356 3.604 3.960 0.000 0.000 0.242 60 G HA3 -0.356 3.604 3.960 0.000 0.000 0.242 60 G C 0.399 175.324 174.900 0.043 0.000 1.277 60 G CA 0.532 45.657 45.100 0.041 0.000 0.910 60 G HN 0.747 nan 8.290 nan 0.000 0.576 61 E N -0.256 119.962 120.200 0.030 0.000 2.268 61 E HA 0.025 4.375 4.350 0.000 0.000 0.195 61 E C 2.224 178.832 176.600 0.015 0.000 0.995 61 E CA 1.727 58.140 56.400 0.022 0.000 0.836 61 E CB -0.091 29.617 29.700 0.014 0.000 0.763 61 E HN 0.489 nan 8.360 nan 0.000 0.491 62 E N -0.226 119.988 120.200 0.023 0.000 2.268 62 E HA -0.083 4.267 4.350 0.000 0.000 0.195 62 E C 1.682 178.260 176.600 -0.036 0.000 0.995 62 E CA 0.681 57.085 56.400 0.008 0.000 0.836 62 E CB 0.093 29.825 29.700 0.053 0.000 0.763 62 E HN 0.172 nan 8.360 nan 0.000 0.491 63 R N -0.707 119.797 120.500 0.008 0.000 2.073 63 R HA -0.093 4.247 4.340 0.000 0.000 0.234 63 R C 2.237 178.523 176.300 -0.024 0.000 1.134 63 R CA 1.475 57.575 56.100 -0.000 0.000 0.952 63 R CB -0.417 29.953 30.300 0.117 0.000 0.850 63 R HN 0.097 nan 8.270 nan 0.000 0.433 64 V N 1.334 121.252 119.914 0.006 0.000 2.392 64 V HA -0.282 3.838 4.120 0.000 0.000 0.249 64 V C 2.486 178.564 176.094 -0.028 0.000 1.059 64 V CA 2.058 64.362 62.300 0.006 0.000 1.051 64 V CB -0.662 31.170 31.823 0.015 0.000 0.658 64 V HN 0.367 nan 8.190 nan 0.000 0.455 65 R N -0.063 120.405 120.500 -0.055 0.000 2.090 65 R HA -0.072 4.268 4.340 0.000 0.000 0.228 65 R C 2.256 178.477 176.300 -0.131 0.000 1.110 65 R CA 1.365 57.420 56.100 -0.074 0.000 0.973 65 R CB -0.226 30.032 30.300 -0.069 0.000 0.869 65 R HN 0.449 nan 8.270 nan 0.000 0.440 66 L N 0.505 121.590 121.223 -0.230 0.000 1.988 66 L HA -0.110 4.231 4.340 0.000 0.000 0.207 66 L C 2.469 179.208 176.870 -0.218 0.000 1.071 66 L CA 1.499 56.114 54.840 -0.374 0.000 0.744 66 L CB -0.428 41.159 42.059 -0.786 0.000 0.893 66 L HN 0.196 nan 8.230 nan 0.000 0.433 67 S N -0.314 115.291 115.700 -0.158 0.000 2.428 67 S HA -0.220 4.250 4.470 0.000 0.000 0.240 67 S C 1.685 176.308 174.600 0.039 0.000 1.036 67 S CA 1.440 59.652 58.200 0.020 0.000 1.009 67 S CB -0.348 62.903 63.200 0.085 0.000 0.803 67 S HN 0.482 nan 8.310 nan 0.000 0.486 68 E N 1.231 121.433 120.200 0.003 0.000 2.122 68 E HA 0.087 4.437 4.350 0.000 0.000 0.190 68 E C 2.438 179.057 176.600 0.033 0.000 0.977 68 E CA 0.815 57.227 56.400 0.021 0.000 0.820 68 E CB -0.325 29.376 29.700 0.001 0.000 0.770 68 E HN 0.526 nan 8.360 nan 0.000 0.462 69 A N 1.838 124.656 122.820 -0.004 0.000 2.024 69 A HA -0.086 4.234 4.320 0.000 0.000 0.220 69 A C 2.370 180.036 177.584 0.137 0.000 1.164 69 A CA 1.759 53.800 52.037 0.007 0.000 0.643 69 A CB -0.405 18.521 19.000 -0.124 0.000 0.806 69 A HN 0.266 nan 8.150 nan 0.000 0.451 70 A N -0.853 122.084 122.820 0.195 0.000 1.975 70 A HA 0.175 4.495 4.320 0.000 0.000 0.215 70 A C 2.045 179.807 177.584 0.297 0.000 1.170 70 A CA 1.133 53.338 52.037 0.281 0.000 0.656 70 A CB -0.350 18.720 19.000 0.116 0.000 0.821 70 A HN 0.471 nan 8.150 nan 0.000 0.449 71 L N -0.063 121.275 121.223 0.191 0.000 2.044 71 L HA -0.089 4.251 4.340 0.000 0.000 0.205 71 L C 2.333 179.286 176.870 0.138 0.000 1.075 71 L CA 2.034 56.970 54.840 0.159 0.000 0.747 71 L CB -0.984 41.136 42.059 0.102 0.000 0.903 71 L HN 0.511 nan 8.230 nan 0.000 0.435 72 R N -0.068 120.502 120.500 0.116 0.000 2.113 72 R HA -0.223 4.117 4.340 0.000 0.000 0.231 72 R C 2.277 178.648 176.300 0.119 0.000 1.129 72 R CA 2.329 58.484 56.100 0.093 0.000 0.915 72 R CB -0.271 30.071 30.300 0.070 0.000 0.837 72 R HN 0.304 nan 8.270 nan 0.000 0.430 73 I N 1.139 121.814 120.570 0.175 0.000 2.236 73 I HA -0.287 3.883 4.170 0.000 0.000 0.249 73 I C 2.542 178.761 176.117 0.170 0.000 1.102 73 I CA 1.717 63.142 61.300 0.208 0.000 1.365 73 I CB -1.786 36.421 38.000 0.344 0.000 1.051 73 I HN 0.363 nan 8.210 nan 0.000 0.420 74 A N 0.522 123.463 122.820 0.202 0.000 1.930 74 A HA -0.114 4.206 4.320 0.000 0.000 0.217 74 A C 2.450 180.015 177.584 -0.032 0.000 1.175 74 A CA 1.222 53.273 52.037 0.023 0.000 0.627 74 A CB -0.654 18.413 19.000 0.112 0.000 0.815 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 L N -1.102 120.134 121.223 0.022 0.000 2.068 75 L HA -0.110 4.230 4.340 0.000 0.000 0.204 75 L C 2.466 179.336 176.870 0.001 0.000 1.076 75 L CA 1.256 56.099 54.840 0.004 0.000 0.753 75 L CB -0.556 41.515 42.059 0.020 0.000 0.910 75 L HN 0.408 nan 8.230 nan 0.000 0.439 76 E N 0.073 120.285 120.200 0.020 0.000 2.267 76 E HA -0.277 4.073 4.350 0.000 0.000 0.197 76 E C 1.911 178.514 176.600 0.004 0.000 0.998 76 E CA 1.110 57.521 56.400 0.018 0.000 0.830 76 E CB 0.079 29.800 29.700 0.035 0.000 0.751 76 E HN 0.239 nan 8.360 nan 0.000 0.491 77 K N 1.032 121.425 120.400 -0.011 0.000 1.980 77 K HA -0.080 4.240 4.320 0.000 0.000 0.208 77 K C 0.615 177.180 176.600 -0.058 0.000 1.043 77 K CA 1.049 57.310 56.287 -0.045 0.000 0.938 77 K CB 0.164 32.598 32.500 -0.110 0.000 0.724 77 K HN -0.062 nan 8.250 nan 0.000 0.438 78 N N 0.315 118.970 118.700 -0.074 0.000 2.558 78 N HA 0.213 4.954 4.740 0.000 0.000 0.242 78 N C -2.401 173.085 175.510 -0.040 0.000 0.979 78 N CA -2.365 50.646 53.050 -0.065 0.000 0.931 78 N CB 1.345 39.777 38.487 -0.092 0.000 1.122 78 N HN -0.117 nan 8.380 nan 0.000 0.508 79 P HA -0.195 nan 4.420 nan 0.000 0.211 79 P C -0.742 176.550 177.300 -0.013 0.000 1.038 79 P CA 1.663 64.754 63.100 -0.015 0.000 0.988 79 P CB 0.191 31.883 31.700 -0.014 0.000 0.758 80 D N -1.932 118.459 120.400 -0.015 0.000 2.591 80 D HA 0.369 5.009 4.640 0.000 0.000 0.222 80 D C -0.750 175.541 176.300 -0.015 0.000 1.360 80 D CA -0.234 53.759 54.000 -0.012 0.000 0.967 80 D CB 0.851 41.648 40.800 -0.005 0.000 1.456 80 D HN -0.083 nan 8.370 nan 0.000 0.588 81 L N 0.626 121.838 121.223 -0.019 0.000 2.250 81 L HA 0.399 4.739 4.340 0.000 0.000 0.252 81 L C -0.266 176.596 176.870 -0.013 0.000 1.054 81 L CA -1.017 53.812 54.840 -0.019 0.000 0.856 81 L CB 1.348 43.390 42.059 -0.028 0.000 1.443 81 L HN 0.182 nan 8.230 nan 0.000 0.427 82 D N 1.493 121.885 120.400 -0.012 0.000 4.359 82 D HA -0.173 4.467 4.640 0.000 0.000 0.145 82 D C 1.001 177.300 176.300 -0.001 0.000 0.987 82 D CA 0.760 54.757 54.000 -0.007 0.000 0.614 82 D CB 0.389 41.184 40.800 -0.008 0.000 1.131 82 D HN 0.509 nan 8.370 nan 0.000 0.587 83 L N 1.367 122.592 121.223 0.003 0.000 2.141 83 L HA -0.168 4.172 4.340 0.000 0.000 0.209 83 L C 2.201 179.078 176.870 0.011 0.000 1.094 83 L CA 1.053 55.898 54.840 0.008 0.000 0.763 83 L CB -0.362 41.701 42.059 0.007 0.000 0.908 83 L HN 0.415 nan 8.230 nan 0.000 0.437 84 Q N 0.587 120.392 119.800 0.008 0.000 2.002 84 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 84 Q C 2.336 178.345 176.000 0.014 0.000 0.988 84 Q CA 2.505 58.314 55.803 0.009 0.000 0.843 84 Q CB -0.182 28.558 28.738 0.004 0.000 0.908 84 Q HN 0.716 nan 8.270 nan 0.000 0.420 85 Q N -0.144 119.663 119.800 0.012 0.000 2.248 85 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 85 Q C 1.967 177.988 176.000 0.035 0.000 0.984 85 Q CA 1.570 57.384 55.803 0.019 0.000 0.875 85 Q CB -0.106 28.634 28.738 0.004 0.000 0.910 85 Q HN 0.527 nan 8.270 nan 0.000 0.433 86 Q N 0.303 120.121 119.800 0.030 0.000 2.291 86 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 86 Q C 1.709 177.739 176.000 0.049 0.000 0.970 86 Q CA 1.062 56.890 55.803 0.042 0.000 0.876 86 Q CB 0.064 28.820 28.738 0.030 0.000 0.935 86 Q HN 0.314 nan 8.270 nan 0.000 0.455 87 E N 1.075 121.298 120.200 0.038 0.000 2.072 87 E HA -0.107 4.243 4.350 0.000 0.000 0.190 87 E C 1.859 178.486 176.600 0.044 0.000 0.982 87 E CA 1.115 57.537 56.400 0.037 0.000 0.803 87 E CB -0.175 29.540 29.700 0.025 0.000 0.755 87 E HN 0.294 nan 8.360 nan 0.000 0.453 88 A N 1.253 124.101 122.820 0.047 0.000 1.927 88 A HA -0.267 4.053 4.320 0.000 0.000 0.220 88 A C 1.982 179.615 177.584 0.081 0.000 1.185 88 A CA 2.063 54.132 52.037 0.054 0.000 0.639 88 A CB -0.705 18.334 19.000 0.065 0.000 0.820 88 A HN 0.315 nan 8.150 nan 0.000 0.451 89 E N -0.717 119.551 120.200 0.114 0.000 2.152 89 E HA -0.143 4.207 4.350 0.000 0.000 0.192 89 E C 2.085 178.753 176.600 0.112 0.000 0.983 89 E CA 0.997 57.487 56.400 0.150 0.000 0.818 89 E CB -0.420 29.398 29.700 0.196 0.000 0.758 89 E HN 0.745 nan 8.360 nan 0.000 0.467 90 R N 1.177 121.727 120.500 0.084 0.000 2.092 90 R HA -0.063 4.277 4.340 0.000 0.000 0.231 90 R C 1.096 177.437 176.300 0.069 0.000 1.119 90 R CA 1.695 57.836 56.100 0.067 0.000 0.970 90 R CB 0.042 30.372 30.300 0.051 0.000 0.864 90 R HN 0.145 nan 8.270 nan 0.000 0.440 91 T N -1.454 113.138 114.554 0.064 0.000 3.243 91 T HA 0.288 4.638 4.350 0.000 0.000 0.264 91 T C 1.077 175.811 174.700 0.058 0.000 1.000 91 T CA -0.621 61.514 62.100 0.058 0.000 0.901 91 T CB 0.422 69.308 68.868 0.031 0.000 1.083 91 T HN 0.016 nan 8.240 nan 0.000 0.559 92 R N 0.604 121.160 120.500 0.093 0.000 2.159 92 R HA 0.119 4.459 4.340 0.000 0.000 0.237 92 R C 0.502 176.818 176.300 0.028 0.000 1.131 92 R CA 1.007 57.141 56.100 0.057 0.000 0.982 92 R CB -0.454 29.907 30.300 0.102 0.000 0.868 92 R HN 0.528 nan 8.270 nan 0.000 0.453 93 F N -1.304 118.631 119.950 -0.025 0.000 2.798 93 F HA 0.071 4.598 4.527 -0.000 0.000 0.328 93 F C 1.303 177.127 175.800 0.040 0.000 1.098 93 F CA 0.118 58.120 58.000 0.004 0.000 1.172 93 F CB 0.836 39.770 39.000 -0.111 0.000 1.072 93 F HN -0.070 nan 8.300 nan 0.000 0.555 94 T N -3.618 111.033 114.554 0.161 0.000 3.085 94 T HA 0.142 4.492 4.350 0.000 0.000 0.264 94 T C 1.593 176.338 174.700 0.075 0.000 1.019 94 T CA -0.286 61.882 62.100 0.112 0.000 0.910 94 T CB -0.075 68.844 68.868 0.086 0.000 1.059 94 T HN 0.182 nan 8.240 nan 0.000 0.542 95 R N 1.538 122.068 120.500 0.049 0.000 2.115 95 R HA 0.446 4.786 4.340 0.000 0.000 0.226 95 R C 1.171 177.493 176.300 0.037 0.000 1.100 95 R CA 0.866 56.971 56.100 0.009 0.000 0.980 95 R CB -0.265 29.993 30.300 -0.069 0.000 0.875 95 R HN 0.441 nan 8.270 nan 0.000 0.445 96 A N 1.314 124.188 122.820 0.091 0.000 2.330 96 A HA 0.475 4.795 4.320 0.000 0.000 0.329 96 A C -2.037 175.608 177.584 0.102 0.000 1.135 96 A CA -1.958 50.144 52.037 0.109 0.000 0.817 96 A CB 1.266 20.362 19.000 0.160 0.000 1.269 96 A HN -0.150 nan 8.150 nan 0.000 0.469 97 P HA 0.015 nan 4.420 nan 0.000 0.217 97 P C -0.047 177.279 177.300 0.044 0.000 1.150 97 P CA 0.982 64.114 63.100 0.054 0.000 0.832 97 P CB 0.143 31.863 31.700 0.033 0.000 0.787 98 V N -1.035 118.895 119.914 0.028 0.000 2.876 98 V HA 0.365 4.485 4.120 0.000 0.000 0.312 98 V C -0.675 175.422 176.094 0.007 0.000 1.085 98 V CA -0.797 61.512 62.300 0.014 0.000 0.945 98 V CB 3.087 34.875 31.823 -0.058 0.000 1.017 98 V HN -0.394 nan 8.190 nan 0.000 0.428 99 V N 4.857 124.790 119.914 0.031 0.000 2.488 99 V HA 0.483 4.603 4.120 0.000 0.000 0.293 99 V C -0.466 175.685 176.094 0.096 0.000 1.027 99 V CA -0.332 61.931 62.300 -0.062 0.000 0.862 99 V CB 1.679 33.401 31.823 -0.168 0.000 1.008 99 V HN 0.674 nan 8.190 nan 0.000 0.428 100 I N 4.144 124.734 120.570 0.033 0.000 2.312 100 I HA 0.574 4.744 4.170 0.000 0.000 0.291 100 I C 0.791 176.992 176.117 0.139 0.000 1.031 100 I CA -0.236 61.112 61.300 0.079 0.000 1.293 100 I CB 1.525 39.545 38.000 0.034 0.000 1.403 100 I HN 0.699 nan 8.210 nan 0.000 0.484 101 A N 7.086 130.049 122.820 0.238 0.000 2.320 101 A HA 0.524 4.844 4.320 0.000 0.000 0.287 101 A C -0.207 177.378 177.584 0.002 0.000 1.181 101 A CA -0.393 51.774 52.037 0.216 0.000 0.831 101 A CB 0.527 19.818 19.000 0.484 0.000 1.102 101 A HN 0.510 nan 8.150 nan 0.000 0.513 102 V N 5.042 124.860 119.914 -0.161 0.000 2.304 102 V HA 0.205 4.325 4.120 0.000 0.000 0.269 102 V C -0.181 175.736 176.094 -0.294 0.000 1.036 102 V CA -0.003 62.096 62.300 -0.335 0.000 0.840 102 V CB 0.098 31.687 31.823 -0.391 0.000 1.036 102 V HN 0.700 nan 8.190 nan 0.000 0.466 103 I N 3.563 123.976 120.570 -0.262 0.000 2.342 103 I HA 0.234 4.404 4.170 0.000 0.000 0.291 103 I C 0.847 176.899 176.117 -0.109 0.000 1.010 103 I CA 0.673 61.880 61.300 -0.154 0.000 1.308 103 I CB 1.600 39.546 38.000 -0.090 0.000 1.400 103 I HN 0.542 nan 8.210 nan 0.000 0.488 104 S N 3.188 118.853 115.700 -0.058 0.000 2.548 104 S HA 0.306 4.776 4.470 0.000 0.000 0.277 104 S C 0.597 175.186 174.600 -0.018 0.000 1.315 104 S CA -0.366 57.834 58.200 -0.000 0.000 1.050 104 S CB 0.251 63.461 63.200 0.016 0.000 0.918 104 S HN 0.754 nan 8.310 nan 0.000 0.497 105 T N 1.531 116.065 114.554 -0.034 0.000 3.415 105 T HA 0.584 4.934 4.350 0.000 0.000 0.282 105 T C 0.013 174.678 174.700 -0.059 0.000 1.007 105 T CA -0.415 61.656 62.100 -0.049 0.000 0.958 105 T CB 0.108 68.934 68.868 -0.070 0.000 1.171 105 T HN 0.605 nan 8.240 nan 0.000 0.500 106 A N 2.271 125.069 122.820 -0.037 0.000 2.425 106 A HA 0.666 4.986 4.320 0.000 0.000 0.249 106 A C 0.319 177.900 177.584 -0.004 0.000 1.084 106 A CA -0.495 51.523 52.037 -0.032 0.000 0.781 106 A CB 0.362 19.357 19.000 -0.007 0.000 1.019 106 A HN 0.827 nan 8.150 nan 0.000 0.490 107 K N 1.154 121.555 120.400 0.002 0.000 2.579 107 K HA 0.553 4.873 4.320 0.000 0.000 0.284 107 K C -3.331 173.298 176.600 0.048 0.000 0.990 107 K CA -2.057 54.245 56.287 0.026 0.000 0.880 107 K CB 0.705 33.217 32.500 0.020 0.000 1.488 107 K HN 0.222 nan 8.250 nan 0.000 0.425 108 P HA -0.081 nan 4.420 nan 0.000 0.257 108 P C -1.248 176.104 177.300 0.088 0.000 1.162 108 P CA 0.705 63.843 63.100 0.064 0.000 0.762 108 P CB -0.034 31.695 31.700 0.048 0.000 0.753 109 H N 2.200 121.251 119.070 -0.032 0.000 2.797 109 H HA 0.396 4.952 4.556 0.000 0.000 0.372 109 H C 0.748 176.026 175.328 -0.083 0.000 1.168 109 H CA -0.881 55.111 56.048 -0.093 0.000 1.163 109 H CB 0.878 30.508 29.762 -0.221 0.000 1.778 109 H HN 0.317 nan 8.280 nan 0.000 0.551 110 F N 1.261 120.934 119.950 -0.461 0.000 2.699 110 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 110 F C 1.231 177.036 175.800 0.009 0.000 1.154 110 F CA 0.484 58.364 58.000 -0.199 0.000 1.457 110 F CB 0.105 38.948 39.000 -0.263 0.000 1.106 110 F HN 0.332 nan 8.300 nan 0.000 0.585 111 K N -0.412 119.870 120.400 -0.197 0.000 2.620 111 K HA 0.252 4.572 4.320 0.000 0.000 0.208 111 K C -0.189 176.386 176.600 -0.041 0.000 1.582 111 K CA -0.018 56.229 56.287 -0.067 0.000 1.083 111 K CB 0.997 33.385 32.500 -0.186 0.000 1.420 111 K HN -0.006 nan 8.250 nan 0.000 0.582 112 I N 3.502 124.041 120.570 -0.051 0.000 2.336 112 I HA 0.346 4.516 4.170 0.000 0.000 0.292 112 I C -2.582 173.535 176.117 0.001 0.000 0.991 112 I CA -3.045 58.172 61.300 -0.140 0.000 1.227 112 I CB 0.679 38.424 38.000 -0.426 0.000 1.366 112 I HN -0.158 nan 8.210 nan 0.000 0.466 113 P HA 0.200 nan 4.420 nan 0.000 0.276 113 P C 0.501 177.875 177.300 0.123 0.000 1.230 113 P CA -0.208 62.962 63.100 0.117 0.000 0.776 113 P CB 0.737 32.542 31.700 0.176 0.000 0.888 114 E N 1.730 122.006 120.200 0.126 0.000 2.331 114 E HA -0.201 4.149 4.350 0.000 0.000 0.199 114 E C 1.333 178.033 176.600 0.168 0.000 1.008 114 E CA 0.747 57.214 56.400 0.112 0.000 0.843 114 E CB -0.177 29.587 29.700 0.106 0.000 0.761 114 E HN 0.676 nan 8.360 nan 0.000 0.507 115 W N 1.955 123.268 121.300 0.022 0.000 2.379 115 W HA -0.192 4.468 4.660 0.000 0.000 0.307 115 W C 1.260 177.799 176.519 0.033 0.000 1.200 115 W CA 1.349 58.711 57.345 0.028 0.000 1.297 115 W CB 0.121 29.595 29.460 0.024 0.000 1.140 115 W HN 0.049 nan 8.180 nan 0.000 0.507 116 E N 0.132 120.355 120.200 0.038 0.000 2.208 116 E HA -0.230 4.120 4.350 0.000 0.000 0.193 116 E C 2.102 178.655 176.600 -0.078 0.000 0.988 116 E CA 1.117 57.476 56.400 -0.068 0.000 0.828 116 E CB -0.332 29.417 29.700 0.080 0.000 0.763 116 E HN 0.514 nan 8.360 nan 0.000 0.478 117 Q N 0.395 120.167 119.800 -0.048 0.000 2.311 117 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 117 Q C 1.006 176.989 176.000 -0.027 0.000 0.954 117 Q CA 0.347 56.120 55.803 -0.050 0.000 0.885 117 Q CB 0.341 29.039 28.738 -0.066 0.000 0.963 117 Q HN 0.068 nan 8.270 nan 0.000 0.471 121 A N 1.370 124.271 122.820 0.136 0.000 1.972 121 A HA 0.265 4.585 4.320 0.000 0.000 0.219 121 A C 2.110 179.615 177.584 -0.132 0.000 1.169 121 A CA 2.124 54.142 52.037 -0.030 0.000 0.635 121 A CB -1.372 17.689 19.000 0.101 0.000 0.810 121 A HN 0.778 nan 8.150 nan 0.000 0.446 122 G N -0.372 108.396 108.800 -0.054 0.000 2.421 122 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 122 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 122 G C 1.713 176.581 174.900 -0.054 0.000 1.171 122 G CA 1.386 46.492 45.100 0.010 0.000 0.775 122 G HN 0.777 nan 8.290 nan 0.000 0.543 123 A N -0.307 122.454 122.820 -0.098 0.000 1.930 123 A HA 0.228 4.548 4.320 0.000 0.000 0.215 123 A C 2.480 179.932 177.584 -0.220 0.000 1.176 123 A CA 1.421 53.391 52.037 -0.112 0.000 0.632 123 A CB -0.560 18.407 19.000 -0.055 0.000 0.819 123 A HN 0.314 nan 8.150 nan 0.000 0.445 124 V N -0.928 118.777 119.914 -0.349 0.000 2.626 124 V HA -0.233 3.887 4.120 0.000 0.000 0.252 124 V C 2.387 178.211 176.094 -0.449 0.000 1.067 124 V CA 1.977 63.974 62.300 -0.504 0.000 1.081 124 V CB -0.653 30.550 31.823 -1.034 0.000 0.686 124 V HN 0.711 nan 8.190 nan 0.000 0.468 125 C N -0.869 118.114 119.300 -0.528 0.000 2.457 125 C HA -0.036 4.424 4.460 0.000 0.000 0.278 125 C C 2.437 176.974 174.990 -0.756 0.000 1.309 125 C CA 0.968 59.505 59.018 -0.802 0.000 1.735 125 C CB -0.759 26.151 27.740 -1.384 0.000 1.992 125 C HN 0.624 nan 8.230 nan 0.000 0.493 126 L N 1.496 122.395 121.223 -0.539 0.000 2.131 126 L HA 0.053 4.393 4.340 0.000 0.000 0.206 126 L C 1.990 178.572 176.870 -0.480 0.000 1.087 126 L CA 1.739 56.287 54.840 -0.486 0.000 0.767 126 L CB -1.005 40.820 42.059 -0.389 0.000 0.917 126 L HN 0.214 nan 8.230 nan 0.000 0.441 127 N N -0.951 117.591 118.700 -0.263 0.000 2.289 127 N HA -0.143 4.597 4.740 0.000 0.000 0.184 127 N C 1.760 177.230 175.510 -0.066 0.000 1.016 127 N CA 1.249 54.264 53.050 -0.058 0.000 0.872 127 N CB -0.085 38.352 38.487 -0.084 0.000 0.973 127 N HN 0.251 nan 8.380 nan 0.000 0.433 128 V N 0.460 120.269 119.914 -0.175 0.000 2.407 128 V HA -0.090 4.030 4.120 0.000 0.000 0.245 128 V C 2.107 178.151 176.094 -0.084 0.000 1.041 128 V CA 0.994 63.206 62.300 -0.146 0.000 1.040 128 V CB -0.212 31.500 31.823 -0.186 0.000 0.671 128 V HN 0.255 nan 8.190 nan 0.000 0.455 129 I N -0.940 119.551 120.570 -0.132 0.000 2.226 129 I HA -0.223 3.947 4.170 0.000 0.000 0.245 129 I C 2.360 178.563 176.117 0.143 0.000 1.100 129 I CA 1.524 62.805 61.300 -0.032 0.000 1.374 129 I CB -0.430 37.510 38.000 -0.101 0.000 1.057 129 I HN 0.215 nan 8.210 nan 0.000 0.413 130 F N 1.257 121.244 119.950 0.062 0.000 2.095 130 F HA -0.228 4.299 4.527 0.000 0.000 0.298 130 F C 2.649 178.438 175.800 -0.018 0.000 1.104 130 F CA 1.214 59.262 58.000 0.081 0.000 1.232 130 F CB -1.314 37.728 39.000 0.069 0.000 0.987 130 F HN 0.040 nan 8.300 nan 0.000 0.475 131 A N -0.479 122.435 122.820 0.157 0.000 1.968 131 A HA 0.093 4.413 4.320 0.000 0.000 0.217 131 A C 2.422 180.042 177.584 0.061 0.000 1.169 131 A CA 1.443 53.510 52.037 0.050 0.000 0.638 131 A CB -1.084 17.913 19.000 -0.005 0.000 0.812 131 A HN 0.278 nan 8.150 nan 0.000 0.446 132 A N 0.612 123.485 122.820 0.088 0.000 1.873 132 A HA -0.159 4.161 4.320 0.000 0.000 0.215 132 A C 1.898 179.591 177.584 0.183 0.000 1.186 132 A CA 1.717 53.841 52.037 0.146 0.000 0.616 132 A CB -0.593 18.477 19.000 0.117 0.000 0.823 132 A HN 0.514 nan 8.150 nan 0.000 0.442 133 N N 0.754 119.549 118.700 0.159 0.000 2.120 133 N HA -0.096 4.644 4.740 0.000 0.000 0.188 133 N C 1.738 177.234 175.510 -0.023 0.000 1.024 133 N CA 1.630 54.756 53.050 0.126 0.000 0.852 133 N CB -0.647 38.005 38.487 0.276 0.000 1.003 133 N HN 0.458 nan 8.380 nan 0.000 0.424 134 A N -0.174 122.589 122.820 -0.095 0.000 2.121 134 A HA 0.025 4.345 4.320 0.000 0.000 0.218 134 A C 2.013 179.551 177.584 -0.075 0.000 1.154 134 A CA 1.147 53.086 52.037 -0.164 0.000 0.679 134 A CB -0.213 18.674 19.000 -0.188 0.000 0.795 134 A HN 0.216 nan 8.150 nan 0.000 0.458 135 S N -2.008 113.696 115.700 0.007 0.000 2.540 135 S HA 0.401 4.871 4.470 0.000 0.000 0.218 135 S C 1.259 175.820 174.600 -0.065 0.000 0.977 135 S CA 0.656 58.888 58.200 0.053 0.000 0.918 135 S CB 0.394 63.710 63.200 0.193 0.000 0.806 135 S HN 1.486 nan 8.310 nan 0.000 0.496 136 G N 0.877 109.580 108.800 -0.162 0.000 2.179 136 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 136 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 136 G C -0.123 174.420 174.900 -0.595 0.000 0.990 136 G CA -0.505 44.345 45.100 -0.417 0.000 0.646 136 G HN 0.414 nan 8.290 nan 0.000 0.517 137 F N 0.938 120.902 119.950 0.023 0.000 2.523 137 F HA 0.829 5.356 4.527 0.000 0.000 0.329 137 F C 0.629 176.465 175.800 0.060 0.000 1.061 137 F CA -0.532 57.491 58.000 0.039 0.000 0.967 137 F CB 1.801 40.820 39.000 0.031 0.000 1.218 137 F HN 0.258 nan 8.300 nan 0.000 0.480 138 A N 0.944 123.920 122.820 0.261 0.000 2.295 138 A HA 0.902 5.222 4.320 0.000 0.000 0.318 138 A C -0.869 176.821 177.584 0.178 0.000 1.134 138 A CA -0.298 51.852 52.037 0.189 0.000 0.827 138 A CB 0.650 19.742 19.000 0.154 0.000 1.136 138 A HN 1.023 nan 8.150 nan 0.000 0.493 139 A N 1.340 124.251 122.820 0.150 0.000 2.475 139 A HA 0.716 5.036 4.320 0.000 0.000 0.301 139 A C -0.711 176.953 177.584 0.133 0.000 1.059 139 A CA -0.640 51.478 52.037 0.134 0.000 0.710 139 A CB 1.174 20.240 19.000 0.111 0.000 1.288 139 A HN 0.927 nan 8.150 nan 0.000 0.408 140 N N 0.779 119.571 118.700 0.153 0.000 2.296 140 N HA 0.426 5.166 4.740 0.000 0.000 0.294 140 N C -1.660 174.015 175.510 0.275 0.000 1.033 140 N CA -0.404 52.744 53.050 0.164 0.000 0.839 140 N CB 1.283 39.814 38.487 0.073 0.000 1.395 140 N HN 0.685 nan 8.380 nan 0.000 0.479 141 W N 7.281 128.604 121.300 0.039 0.000 2.282 141 W HA 0.416 5.076 4.660 -0.000 0.000 0.322 141 W C -1.907 174.635 176.519 0.038 0.000 1.011 141 W CA -0.681 56.684 57.345 0.033 0.000 1.392 141 W CB -0.069 29.380 29.460 -0.018 0.000 1.215 141 W HN 0.320 nan 8.180 nan 0.000 0.394 142 L N 3.992 125.476 121.223 0.436 0.000 2.331 142 L HA 0.659 4.999 4.340 0.000 0.000 0.268 142 L C 0.532 177.551 176.870 0.249 0.000 1.015 142 L CA -0.782 54.197 54.840 0.230 0.000 0.807 142 L CB 1.484 43.645 42.059 0.169 0.000 1.293 142 L HN 0.413 nan 8.230 nan 0.000 0.451 143 T N -2.456 112.188 114.554 0.150 0.000 3.422 143 T HA 0.513 4.863 4.350 0.000 0.000 0.327 143 T C -0.207 174.610 174.700 0.194 0.000 0.840 143 T CA -0.779 61.405 62.100 0.140 0.000 1.126 143 T CB 0.689 69.591 68.868 0.055 0.000 1.008 143 T HN 0.402 nan 8.240 nan 0.000 0.485 144 E N 1.514 121.795 120.200 0.135 0.000 3.218 144 E HA 0.341 4.691 4.350 0.000 0.000 0.265 144 E C 1.425 178.139 176.600 0.189 0.000 1.393 144 E CA -0.394 56.078 56.400 0.120 0.000 1.160 144 E CB 0.366 30.045 29.700 -0.035 0.000 1.272 144 E HN 0.769 nan 8.360 nan 0.000 0.720 145 W N 0.714 122.125 121.300 0.185 0.000 2.341 145 W HA -0.218 4.442 4.660 -0.000 0.000 0.283 145 W C 0.975 177.597 176.519 0.171 0.000 1.215 145 W CA 0.709 58.205 57.345 0.251 0.000 1.211 145 W CB -1.152 28.381 29.460 0.121 0.000 1.131 145 W HN 0.318 nan 8.180 nan 0.000 0.552 146 L N 1.680 122.429 121.223 -0.789 0.000 2.263 146 L HA -0.173 4.167 4.340 0.000 0.000 0.216 146 L C 2.902 179.626 176.870 -0.244 0.000 1.111 146 L CA 1.591 55.872 54.840 -0.933 0.000 0.773 146 L CB -1.257 39.990 42.059 -1.353 0.000 0.906 146 L HN 0.034 nan 8.230 nan 0.000 0.439 147 A N -0.678 122.040 122.820 -0.171 0.000 2.067 147 A HA 0.011 4.331 4.320 0.000 0.000 0.217 147 A C 1.735 178.909 177.584 -0.683 0.000 1.156 147 A CA 1.069 52.793 52.037 -0.522 0.000 0.683 147 A CB -0.292 18.093 19.000 -1.026 0.000 0.808 147 A HN 0.421 nan 8.150 nan 0.000 0.455 148 F N -1.108 118.921 119.950 0.133 0.000 2.699 148 F HA 0.210 4.737 4.527 -0.000 0.000 0.295 148 F C 0.409 176.317 175.800 0.180 0.000 1.052 148 F CA -0.798 57.288 58.000 0.142 0.000 1.239 148 F CB -0.138 38.939 39.000 0.129 0.000 1.018 148 F HN 0.030 nan 8.300 nan 0.000 0.627 149 D N 3.358 124.003 120.400 0.407 0.000 2.426 149 D HA 0.042 4.682 4.640 0.000 0.000 0.261 149 D C -1.866 174.621 176.300 0.312 0.000 1.245 149 D CA -1.387 52.849 54.000 0.394 0.000 0.917 149 D CB 0.933 42.093 40.800 0.599 0.000 1.123 149 D HN -0.028 nan 8.370 nan 0.000 0.508 150 P HA -0.061 nan 4.420 nan 0.000 0.222 150 P C 0.760 178.161 177.300 0.167 0.000 1.147 150 P CA 0.789 63.998 63.100 0.182 0.000 0.790 150 P CB 0.209 31.995 31.700 0.143 0.000 0.780 151 A N -1.803 121.135 122.820 0.196 0.000 2.066 151 A HA -0.097 4.223 4.320 0.000 0.000 0.218 151 A C 1.908 179.596 177.584 0.173 0.000 1.157 151 A CA 0.889 53.025 52.037 0.164 0.000 0.670 151 A CB -1.483 17.620 19.000 0.172 0.000 0.804 151 A HN 0.177 nan 8.150 nan 0.000 0.453 152 F N -0.086 119.913 119.950 0.082 0.000 2.374 152 F HA 0.174 4.701 4.527 -0.000 0.000 0.291 152 F C 1.714 177.515 175.800 0.002 0.000 1.084 152 F CA 0.679 58.687 58.000 0.014 0.000 1.413 152 F CB -0.033 38.944 39.000 -0.037 0.000 1.099 152 F HN 0.080 nan 8.300 nan 0.000 0.534 153 L N 0.082 121.459 121.223 0.256 0.000 2.131 153 L HA -0.191 4.149 4.340 0.000 0.000 0.210 153 L C 2.673 179.560 176.870 0.028 0.000 1.092 153 L CA 1.137 56.075 54.840 0.163 0.000 0.759 153 L CB -1.038 41.118 42.059 0.162 0.000 0.903 153 L HN 0.257 nan 8.230 nan 0.000 0.435 154 A N -0.156 122.669 122.820 0.009 0.000 1.968 154 A HA -0.210 4.110 4.320 0.000 0.000 0.217 154 A C 2.158 179.689 177.584 -0.087 0.000 1.169 154 A CA 1.511 53.536 52.037 -0.020 0.000 0.638 154 A CB -0.314 18.687 19.000 0.002 0.000 0.812 154 A HN 0.361 nan 8.150 nan 0.000 0.446 155 E N 0.241 120.330 120.200 -0.185 0.000 2.418 155 E HA -0.059 4.291 4.350 0.000 0.000 0.197 155 E C 1.372 177.790 176.600 -0.305 0.000 1.026 155 E CA 1.188 57.424 56.400 -0.273 0.000 0.862 155 E CB -0.298 29.155 29.700 -0.412 0.000 0.799 155 E HN 0.778 nan 8.360 nan 0.000 0.518 156 I N -5.653 114.757 120.570 -0.267 0.000 4.154 156 I HA 0.515 4.685 4.170 0.000 0.000 0.334 156 I C 1.196 177.317 176.117 0.006 0.000 1.371 156 I CA 0.389 61.610 61.300 -0.133 0.000 1.110 156 I CB 0.833 38.749 38.000 -0.140 0.000 1.085 156 I HN 0.096 nan 8.210 nan 0.000 0.398 157 G N 2.075 110.866 108.800 -0.015 0.000 2.159 157 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 157 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 157 G C 0.155 175.068 174.900 0.021 0.000 0.986 157 G CA 0.081 45.184 45.100 0.005 0.000 0.651 157 G HN 0.738 nan 8.290 nan 0.000 0.523 158 V N 1.906 121.842 119.914 0.037 0.000 2.432 158 V HA 0.751 4.871 4.120 0.000 0.000 0.271 158 V C 0.907 177.021 176.094 0.033 0.000 1.046 158 V CA 0.598 62.920 62.300 0.037 0.000 0.945 158 V CB 0.964 32.817 31.823 0.050 0.000 0.992 158 V HN 1.166 nan 8.190 nan 0.000 0.471 159 S N 5.899 121.613 115.700 0.024 0.000 2.549 159 S HA 0.562 5.032 4.470 0.000 0.000 0.260 159 S C 1.444 176.065 174.600 0.035 0.000 1.217 159 S CA -0.040 58.175 58.200 0.025 0.000 1.001 159 S CB 0.632 63.842 63.200 0.018 0.000 1.059 159 S HN 1.578 nan 8.310 nan 0.000 0.537 160 A N -0.187 122.653 122.820 0.034 0.000 1.975 160 A HA 0.118 4.438 4.320 0.000 0.000 0.215 160 A C 1.938 179.545 177.584 0.038 0.000 1.170 160 A CA 1.208 53.270 52.037 0.041 0.000 0.656 160 A CB -0.959 18.064 19.000 0.038 0.000 0.821 160 A HN 0.891 nan 8.150 nan 0.000 0.449 161 E N 0.047 120.264 120.200 0.029 0.000 2.511 161 E HA 0.002 4.352 4.350 0.000 0.000 0.196 161 E C -0.134 176.478 176.600 0.021 0.000 1.066 161 E CA 0.189 56.604 56.400 0.025 0.000 0.871 161 E CB 0.067 29.777 29.700 0.017 0.000 0.863 161 E HN 0.709 nan 8.360 nan 0.000 0.520 162 E N -0.213 120.000 120.200 0.021 0.000 2.312 162 E HA 0.395 4.745 4.350 0.000 0.000 0.267 162 E C -1.037 175.573 176.600 0.017 0.000 0.894 162 E CA -0.884 55.523 56.400 0.012 0.000 0.773 162 E CB 2.038 31.738 29.700 0.002 0.000 1.241 162 E HN -0.099 nan 8.360 nan 0.000 0.432 163 K N 1.055 121.458 120.400 0.005 0.000 2.378 163 K HA 0.353 4.673 4.320 0.000 0.000 0.252 163 K C -0.863 175.700 176.600 -0.061 0.000 0.931 163 K CA -0.877 55.406 56.287 -0.006 0.000 0.794 163 K CB 2.511 35.030 32.500 0.031 0.000 1.181 163 K HN 0.342 nan 8.250 nan 0.000 0.425 164 V N 1.610 121.446 119.914 -0.131 0.000 2.555 164 V HA 0.238 4.358 4.120 0.000 0.000 0.286 164 V C 0.833 176.796 176.094 -0.218 0.000 1.044 164 V CA 0.583 62.751 62.300 -0.221 0.000 1.026 164 V CB 0.830 32.438 31.823 -0.358 0.000 0.981 164 V HN 0.968 nan 8.190 nan 0.000 0.480 165 A N 4.547 127.265 122.820 -0.169 0.000 1.984 165 A HA 0.683 5.003 4.320 0.000 0.000 0.214 165 A C 1.262 178.880 177.584 0.057 0.000 1.173 165 A CA 0.821 52.830 52.037 -0.046 0.000 0.673 165 A CB -0.394 18.571 19.000 -0.059 0.000 0.830 165 A HN 2.014 nan 8.150 nan 0.000 0.453 166 G N -2.317 106.402 108.800 -0.135 0.000 2.442 166 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 166 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 166 G C -1.553 173.164 174.900 -0.305 0.000 1.564 166 G CA -0.740 44.348 45.100 -0.021 0.000 0.828 166 G HN 0.116 nan 8.290 nan 0.000 0.571 167 Y N 1.214 121.559 120.300 0.075 0.000 2.353 167 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 167 Y C 0.761 176.635 175.900 -0.042 0.000 0.972 167 Y CA -0.935 57.130 58.100 -0.059 0.000 1.157 167 Y CB 1.551 39.899 38.460 -0.187 0.000 1.157 167 Y HN 0.239 nan 8.280 nan 0.000 0.495 168 I N 4.747 125.318 120.570 0.001 0.000 2.337 168 I HA 0.170 4.340 4.170 0.000 0.000 0.285 168 I C -0.162 175.926 176.117 -0.048 0.000 1.041 168 I CA -0.489 60.809 61.300 -0.003 0.000 1.199 168 I CB 0.127 38.066 38.000 -0.101 0.000 1.370 168 I HN 0.616 nan 8.210 nan 0.000 0.470 169 H N 6.651 125.737 119.070 0.026 0.000 2.742 169 H HA 0.387 4.943 4.556 0.000 0.000 0.302 169 H C -0.208 175.130 175.328 0.016 0.000 1.069 169 H CA -0.296 55.754 56.048 0.003 0.000 1.446 169 H CB 1.953 31.699 29.762 -0.027 0.000 1.462 169 H HN 0.363 nan 8.280 nan 0.000 0.499 170 I N 2.351 122.970 120.570 0.081 0.000 2.474 170 I HA 0.476 4.646 4.170 0.000 0.000 0.294 170 I C 0.828 176.975 176.117 0.050 0.000 1.005 170 I CA -0.320 61.006 61.300 0.043 0.000 1.113 170 I CB 1.470 39.427 38.000 -0.071 0.000 1.289 170 I HN 0.736 nan 8.210 nan 0.000 0.436 171 G N 3.827 112.705 108.800 0.130 0.000 2.561 171 G HA2 0.548 4.508 3.960 0.000 0.000 0.310 171 G HA3 0.548 4.508 3.960 0.000 0.000 0.310 171 G C -1.332 173.765 174.900 0.328 0.000 1.292 171 G CA -0.293 44.915 45.100 0.181 0.000 0.811 171 G HN 0.489 nan 8.290 nan 0.000 0.482 172 S N -1.503 114.362 115.700 0.275 0.000 2.758 172 S HA 0.886 5.356 4.470 0.000 0.000 0.292 172 S C -0.342 174.354 174.600 0.160 0.000 1.131 172 S CA -0.350 57.976 58.200 0.210 0.000 0.997 172 S CB 1.745 65.042 63.200 0.161 0.000 1.111 172 S HN 0.934 nan 8.310 nan 0.000 0.552 173 T N 0.134 114.768 114.554 0.132 0.000 2.957 173 T HA 0.434 4.784 4.350 0.000 0.000 0.336 173 T C -0.344 174.432 174.700 0.127 0.000 1.462 173 T CA -0.444 61.756 62.100 0.166 0.000 1.073 173 T CB 1.109 70.094 68.868 0.195 0.000 1.319 173 T HN 0.664 nan 8.240 nan 0.000 0.485 174 T N 1.045 115.679 114.554 0.133 0.000 3.176 174 T HA 0.448 4.798 4.350 0.000 0.000 0.263 174 T C -0.136 174.432 174.700 -0.220 0.000 1.021 174 T CA -0.226 61.838 62.100 -0.061 0.000 0.905 174 T CB -0.631 68.139 68.868 -0.164 0.000 1.057 174 T HN 0.336 nan 8.240 nan 0.000 0.558 175 F N 3.306 123.269 119.950 0.021 0.000 2.458 175 F HA 0.506 5.033 4.527 0.000 0.000 0.336 175 F C -2.086 173.725 175.800 0.019 0.000 1.114 175 F CA -2.566 55.445 58.000 0.018 0.000 0.987 175 F CB 1.466 40.477 39.000 0.018 0.000 1.130 175 F HN -0.058 nan 8.300 nan 0.000 0.458 176 P HA 0.184 nan 4.420 nan 0.000 0.271 176 P C -2.701 174.668 177.300 0.115 0.000 1.216 176 P CA -1.156 62.003 63.100 0.098 0.000 0.771 176 P CB 0.142 31.881 31.700 0.065 0.000 0.864 177 P HA 0.162 nan 4.420 nan 0.000 0.281 177 P C -0.532 176.801 177.300 0.055 0.000 1.252 177 P CA -0.270 62.872 63.100 0.071 0.000 0.778 177 P CB 0.737 32.473 31.700 0.060 0.000 0.895 178 V N 1.846 121.788 119.914 0.047 0.000 2.581 178 V HA 0.483 4.603 4.120 0.000 0.000 0.303 178 V C -0.169 175.938 176.094 0.022 0.000 1.041 178 V CA -0.945 61.375 62.300 0.033 0.000 0.907 178 V CB 1.714 33.557 31.823 0.033 0.000 0.994 178 V HN 0.458 nan 8.190 nan 0.000 0.442 179 E N 4.960 125.170 120.200 0.016 0.000 2.366 179 E HA 0.434 4.784 4.350 0.000 0.000 0.266 179 E C 0.100 176.703 176.600 0.005 0.000 1.051 179 E CA -0.276 56.130 56.400 0.010 0.000 0.884 179 E CB 0.811 30.516 29.700 0.008 0.000 1.006 179 E HN 0.871 nan 8.360 nan 0.000 0.417 180 R N 2.663 123.164 120.500 0.001 0.000 2.758 180 R HA 0.651 4.991 4.340 0.000 0.000 0.265 180 R C -2.310 173.987 176.300 -0.004 0.000 1.016 180 R CA -2.132 53.966 56.100 -0.004 0.000 1.040 180 R CB 0.213 30.508 30.300 -0.009 0.000 1.152 180 R HN 0.290 nan 8.270 nan 0.000 0.503 181 P HA 0.127 nan 4.420 nan 0.000 0.268 181 P C -0.960 176.337 177.300 -0.005 0.000 1.204 181 P CA -0.225 62.873 63.100 -0.004 0.000 0.768 181 P CB 0.565 32.262 31.700 -0.005 0.000 0.842 182 R N 2.866 123.365 120.500 -0.001 0.000 2.720 182 R HA 0.557 4.897 4.340 0.000 0.000 0.272 182 R C -2.159 174.143 176.300 0.002 0.000 0.991 182 R CA -2.088 54.011 56.100 -0.001 0.000 1.010 182 R CB -0.732 29.569 30.300 0.003 0.000 1.141 182 R HN 0.351 nan 8.270 nan 0.000 0.494 183 P HA 0.087 nan 4.420 nan 0.000 0.268 183 P C -0.540 176.769 177.300 0.015 0.000 1.205 183 P CA 0.073 63.177 63.100 0.006 0.000 0.771 183 P CB 0.610 32.313 31.700 0.004 0.000 0.858 184 E N 1.652 121.863 120.200 0.020 0.000 2.266 184 E HA 0.119 4.469 4.350 0.000 0.000 0.277 184 E C 0.835 177.460 176.600 0.042 0.000 1.018 184 E CA -0.466 55.952 56.400 0.030 0.000 0.840 184 E CB 1.340 31.057 29.700 0.028 0.000 1.082 184 E HN 0.346 nan 8.360 nan 0.000 0.395 185 L N 1.533 122.793 121.223 0.061 0.000 2.376 185 L HA -0.099 4.241 4.340 0.000 0.000 0.219 185 L C 2.152 179.090 176.870 0.112 0.000 1.133 185 L CA 1.095 55.988 54.840 0.089 0.000 0.816 185 L CB -0.351 41.787 42.059 0.131 0.000 0.933 185 L HN 0.577 nan 8.230 nan 0.000 0.449 186 A N -0.407 122.468 122.820 0.093 0.000 2.067 186 A HA -0.156 4.164 4.320 0.000 0.000 0.219 186 A C 1.829 179.453 177.584 0.067 0.000 1.158 186 A CA 1.569 53.661 52.037 0.091 0.000 0.661 186 A CB -0.280 18.759 19.000 0.064 0.000 0.801 186 A HN 0.323 nan 8.150 nan 0.000 0.452 187 D N -0.937 119.492 120.400 0.049 0.000 2.271 187 D HA -0.007 4.633 4.640 0.000 0.000 0.206 187 D C 1.933 178.248 176.300 0.024 0.000 0.967 187 D CA 1.699 55.718 54.000 0.032 0.000 0.867 187 D CB 0.252 41.065 40.800 0.022 0.000 0.960 187 D HN 0.482 nan 8.370 nan 0.000 0.509 188 V N -1.952 117.976 119.914 0.024 0.000 3.484 188 V HA 0.250 4.370 4.120 0.000 0.000 0.252 188 V C 0.775 176.859 176.094 -0.018 0.000 1.282 188 V CA -0.232 62.071 62.300 0.004 0.000 1.104 188 V CB 0.296 32.118 31.823 -0.001 0.000 0.868 188 V HN -0.053 nan 8.190 nan 0.000 0.457 189 V N 1.498 121.405 119.914 -0.011 0.000 2.612 189 V HA 0.850 4.970 4.120 0.000 0.000 0.301 189 V C -0.352 175.695 176.094 -0.079 0.000 1.046 189 V CA 0.760 62.997 62.300 -0.104 0.000 0.946 189 V CB 1.588 33.299 31.823 -0.186 0.000 1.003 189 V HN 0.681 nan 8.190 nan 0.000 0.459 190 T N 5.205 119.624 114.554 -0.225 0.000 2.971 190 T HA 0.615 4.965 4.350 0.000 0.000 0.304 190 T C -1.449 173.120 174.700 -0.218 0.000 1.038 190 T CA -0.429 61.628 62.100 -0.072 0.000 1.007 190 T CB 0.971 69.837 68.868 -0.004 0.000 1.055 190 T HN 0.795 nan 8.240 nan 0.000 0.451 191 W N 3.005 124.309 121.300 0.007 0.000 2.516 191 W HA 0.710 5.370 4.660 0.000 0.000 0.343 191 W C -0.161 176.362 176.519 0.007 0.000 1.094 191 W CA -0.640 56.709 57.345 0.007 0.000 1.250 191 W CB 1.627 31.091 29.460 0.007 0.000 1.308 191 W HN 0.617 nan 8.180 nan 0.000 0.588 192 V N 1.391 121.434 119.914 0.216 0.000 2.752 192 V HA 0.896 5.016 4.120 0.000 0.000 0.302 192 V C -0.185 175.981 176.094 0.120 0.000 1.133 192 V CA -0.079 62.301 62.300 0.133 0.000 0.919 192 V CB 1.089 32.954 31.823 0.069 0.000 1.026 192 V HN 1.577 nan 8.190 nan 0.000 0.429 193 G N 4.552 113.411 108.800 0.099 0.000 2.731 193 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 193 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 193 G C -0.993 173.961 174.900 0.090 0.000 1.395 193 G CA 0.271 45.417 45.100 0.077 0.000 0.870 193 G HN 2.174 nan 8.290 nan 0.000 0.591 194 D N 0.000 120.436 120.400 0.060 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.031 54.000 0.052 0.000 0.868 194 D CB 0.000 40.817 40.800 0.029 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683