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 3nre_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXTIYTLSHG SLKLDVSDQG GVIEGFWRDT TPLLRPGKKS GVATDASCFP DATA SEQUENCE LVPFANRVSG NRFVWQGREY QLQPNVEWDA HYLHGDGWLG EWQCVSHSDD DATA SEQUENCE SLCLVYEHRS GVYHYRVSQA FHLTADTLTV TLSVTNQGAE TLPFGTGWHP DATA SEQUENCE YFPLSPQTRI QAQASGYWLE REQWLAGEFC EQLPQELDFN QPAPLPRQWV DATA SEQUENCE NNGFAGWNGQ ARIEQPQEGY AIIXETTPPA PCYFIFVSDP AFDKGYAFDF DATA SEQUENCE FCLEPXSHAP DDHHRPEGGD LIALAPGEST TSEXSLRVEW L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 I N 2.886 123.255 120.570 -0.335 0.000 2.418 3 I HA 0.427 4.597 4.170 0.001 0.000 0.287 3 I C -1.049 174.859 176.117 -0.348 0.000 1.008 3 I CA -0.950 60.212 61.300 -0.230 0.000 1.104 3 I CB 1.298 39.235 38.000 -0.105 0.000 1.264 3 I HN 0.698 nan 8.210 nan 0.000 0.438 4 Y N 3.780 124.004 120.300 -0.127 0.000 2.331 4 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 4 Y C 0.764 176.604 175.900 -0.100 0.000 0.992 4 Y CA -0.471 57.514 58.100 -0.190 0.000 1.121 4 Y CB 1.779 39.937 38.460 -0.503 0.000 1.184 4 Y HN 0.396 nan 8.280 nan 0.000 0.469 5 T N 5.227 119.891 114.554 0.183 0.000 2.824 5 T HA 0.635 4.985 4.350 0.001 0.000 0.280 5 T C -0.769 174.078 174.700 0.244 0.000 0.995 5 T CA -0.591 61.608 62.100 0.165 0.000 1.009 5 T CB 0.658 69.597 68.868 0.119 0.000 0.955 5 T HN 0.220 nan 8.240 nan 0.000 0.452 6 L N 2.694 124.017 121.223 0.167 0.000 2.333 6 L HA 0.821 5.162 4.340 0.001 0.000 0.269 6 L C 0.160 177.108 176.870 0.130 0.000 1.010 6 L CA -0.442 54.492 54.840 0.157 0.000 0.818 6 L CB 2.088 44.214 42.059 0.111 0.000 1.306 6 L HN 0.826 nan 8.230 nan 0.000 0.430 7 S N -0.132 115.633 115.700 0.109 0.000 2.550 7 S HA 0.738 5.208 4.470 0.001 0.000 0.270 7 S C -1.363 173.306 174.600 0.114 0.000 1.145 7 S CA -0.759 57.506 58.200 0.108 0.000 0.852 7 S CB 1.561 64.804 63.200 0.071 0.000 1.119 7 S HN 0.788 nan 8.310 nan 0.000 0.465 8 H N 0.029 119.113 119.070 0.023 0.000 3.224 8 H HA 0.535 5.091 4.556 0.000 0.000 0.331 8 H C 0.722 176.055 175.328 0.008 0.000 1.002 8 H CA 0.594 56.644 56.048 0.003 0.000 1.473 8 H CB 0.573 30.319 29.762 -0.027 0.000 1.830 8 H HN 1.595 nan 8.280 nan 0.000 0.485 9 G N 2.248 111.080 108.800 0.054 0.000 2.591 9 G HA2 -0.396 3.565 3.960 0.001 0.000 0.298 9 G HA3 -0.396 3.565 3.960 0.001 0.000 0.298 9 G C 1.048 175.987 174.900 0.065 0.000 1.195 9 G CA 0.504 45.656 45.100 0.086 0.000 0.989 9 G HN 0.586 nan 8.290 nan 0.000 0.551 10 S N 0.376 116.114 115.700 0.065 0.000 2.527 10 S HA 0.317 4.787 4.470 0.001 0.000 0.222 10 S C 1.167 175.789 174.600 0.036 0.000 0.985 10 S CA 0.228 58.449 58.200 0.036 0.000 0.921 10 S CB -0.147 63.066 63.200 0.023 0.000 0.772 10 S HN 0.425 nan 8.310 nan 0.000 0.529 11 L N 2.059 123.323 121.223 0.067 0.000 2.326 11 L HA 0.423 4.763 4.340 0.001 0.000 0.278 11 L C -0.002 176.971 176.870 0.171 0.000 1.092 11 L CA -0.175 54.725 54.840 0.100 0.000 0.810 11 L CB 1.040 43.182 42.059 0.139 0.000 1.153 11 L HN -0.004 nan 8.230 nan 0.000 0.439 12 K N 3.364 123.917 120.400 0.255 0.000 2.427 12 K HA 0.652 4.973 4.320 0.001 0.000 0.252 12 K C -1.819 175.065 176.600 0.474 0.000 0.931 12 K CA -0.694 55.781 56.287 0.314 0.000 0.793 12 K CB 2.172 34.830 32.500 0.264 0.000 1.211 12 K HN 0.357 nan 8.250 nan 0.000 0.426 13 L N 2.837 124.255 121.223 0.324 0.000 2.410 13 L HA 0.518 4.858 4.340 0.001 0.000 0.270 13 L C -1.768 175.192 176.870 0.149 0.000 0.983 13 L CA -0.244 54.713 54.840 0.195 0.000 0.822 13 L CB 2.036 44.084 42.059 -0.019 0.000 1.285 13 L HN 0.633 nan 8.230 nan 0.000 0.409 14 D N 3.340 123.816 120.400 0.127 0.000 2.278 14 D HA 0.649 5.290 4.640 0.001 0.000 0.245 14 D C -1.028 175.209 176.300 -0.104 0.000 1.052 14 D CA 0.052 54.096 54.000 0.072 0.000 0.834 14 D CB 2.459 43.383 40.800 0.206 0.000 1.194 14 D HN 0.258 nan 8.370 nan 0.000 0.481 15 V N 1.084 120.904 119.914 -0.157 0.000 2.735 15 V HA 0.546 4.667 4.120 0.001 0.000 0.310 15 V C -0.034 176.002 176.094 -0.097 0.000 1.061 15 V CA -0.754 61.390 62.300 -0.260 0.000 0.913 15 V CB 2.145 33.601 31.823 -0.611 0.000 1.005 15 V HN 0.490 nan 8.190 nan 0.000 0.428 16 S N 1.038 116.682 115.700 -0.092 0.000 2.549 16 S HA 0.332 4.802 4.470 0.001 0.000 0.297 16 S C 0.722 175.320 174.600 -0.003 0.000 1.115 16 S CA -0.458 57.726 58.200 -0.027 0.000 1.059 16 S CB 1.375 64.549 63.200 -0.043 0.000 1.046 16 S HN 0.947 nan 8.310 nan 0.000 0.506 17 D N 2.278 122.735 120.400 0.096 0.000 2.348 17 D HA -0.070 4.570 4.640 0.001 0.000 0.216 17 D C -0.050 176.322 176.300 0.119 0.000 0.970 17 D CA 0.636 54.725 54.000 0.148 0.000 0.889 17 D CB -0.092 40.858 40.800 0.250 0.000 0.912 17 D HN 0.374 nan 8.370 nan 0.000 0.524 18 Q N 0.575 120.402 119.800 0.044 0.000 2.389 18 Q HA 0.418 4.758 4.340 0.001 0.000 0.244 18 Q C 1.178 177.174 176.000 -0.007 0.000 1.056 18 Q CA 0.393 56.215 55.803 0.032 0.000 0.908 18 Q CB 0.679 29.414 28.738 -0.005 0.000 1.273 18 Q HN 0.428 nan 8.270 nan 0.000 0.471 19 G N 2.119 110.953 108.800 0.057 0.000 2.168 19 G HA2 -0.315 3.645 3.960 0.001 0.000 0.263 19 G HA3 -0.315 3.645 3.960 0.001 0.000 0.263 19 G C 0.748 175.478 174.900 -0.283 0.000 0.977 19 G CA 0.522 45.646 45.100 0.040 0.000 0.659 19 G HN 1.228 nan 8.290 nan 0.000 0.533 20 G N -1.830 106.538 108.800 -0.719 0.000 2.249 20 G HA2 0.092 4.052 3.960 0.001 0.000 0.273 20 G HA3 0.092 4.052 3.960 0.001 0.000 0.273 20 G C 0.808 175.502 174.900 -0.342 0.000 1.036 20 G CA 1.216 45.719 45.100 -0.994 0.000 0.824 20 G HN 2.322 nan 8.290 nan 0.000 0.504 21 V N -1.894 117.927 119.914 -0.155 0.000 2.644 21 V HA 0.759 4.880 4.120 0.001 0.000 0.295 21 V C 1.015 177.069 176.094 -0.067 0.000 1.053 21 V CA -1.594 60.698 62.300 -0.014 0.000 0.987 21 V CB 1.536 33.386 31.823 0.045 0.000 1.006 21 V HN 0.306 nan 8.190 nan 0.000 0.472 22 I N 3.392 123.940 120.570 -0.038 0.000 2.496 22 I HA 0.255 4.425 4.170 0.001 0.000 0.285 22 I C 1.084 177.129 176.117 -0.120 0.000 1.080 22 I CA 0.120 61.342 61.300 -0.131 0.000 1.404 22 I CB 0.859 38.776 38.000 -0.139 0.000 1.403 22 I HN 0.750 nan 8.210 nan 0.000 0.539 23 E N 4.314 124.435 120.200 -0.132 0.000 2.489 23 E HA 0.275 4.625 4.350 0.001 0.000 0.204 23 E C 0.459 176.958 176.600 -0.168 0.000 1.006 23 E CA -0.064 56.273 56.400 -0.104 0.000 0.936 23 E CB 1.359 31.038 29.700 -0.035 0.000 1.002 23 E HN 0.861 nan 8.360 nan 0.000 0.488 24 G N 1.004 109.606 108.800 -0.331 0.000 2.556 24 G HA2 0.402 4.362 3.960 0.001 0.000 0.294 24 G HA3 0.402 4.362 3.960 0.001 0.000 0.294 24 G C -2.164 172.215 174.900 -0.868 0.000 1.516 24 G CA -0.685 43.825 45.100 -0.983 0.000 0.824 24 G HN -0.034 nan 8.290 nan 0.000 0.535 25 F N 1.745 120.933 119.950 -1.270 0.000 2.653 25 F HA 0.776 5.303 4.527 0.000 0.000 0.327 25 F C -1.773 173.673 175.800 -0.590 0.000 1.195 25 F CA -2.134 55.496 58.000 -0.615 0.000 0.993 25 F CB 1.202 39.974 39.000 -0.380 0.000 1.259 25 F HN 0.524 nan 8.300 nan 0.000 0.478 26 W N 5.679 126.862 121.300 -0.195 0.000 3.032 26 W HA 0.487 5.147 4.660 0.000 0.000 0.335 26 W C -0.563 175.745 176.519 -0.351 0.000 1.154 26 W CA -0.949 56.224 57.345 -0.286 0.000 1.204 26 W CB 2.408 31.796 29.460 -0.120 0.000 1.416 26 W HN 0.367 nan 8.180 nan 0.000 0.521 27 R N 2.837 123.243 120.500 -0.156 0.000 2.246 27 R HA 0.209 4.549 4.340 0.001 0.000 0.332 27 R C -0.013 176.256 176.300 -0.052 0.000 0.974 27 R CA 0.076 56.077 56.100 -0.165 0.000 0.837 27 R CB 0.579 30.675 30.300 -0.340 0.000 1.145 27 R HN 0.603 nan 8.270 nan 0.000 0.467 28 D N 0.424 120.818 120.400 -0.010 0.000 3.845 28 D HA -0.271 4.369 4.640 0.001 0.000 0.144 28 D C 0.903 177.190 176.300 -0.021 0.000 0.889 28 D CA 2.805 56.801 54.000 -0.006 0.000 1.096 28 D CB -0.671 40.139 40.800 0.017 0.000 0.515 28 D HN 0.655 nan 8.370 nan 0.000 0.525 29 T N -2.484 112.065 114.554 -0.009 0.000 3.086 29 T HA 0.273 4.624 4.350 0.001 0.000 0.250 29 T C 0.570 175.335 174.700 0.108 0.000 1.074 29 T CA 0.523 62.612 62.100 -0.017 0.000 0.988 29 T CB -0.140 68.714 68.868 -0.023 0.000 0.988 29 T HN 0.254 nan 8.240 nan 0.000 0.530 30 T N 5.717 120.334 114.554 0.104 0.000 2.761 30 T HA 0.366 4.716 4.350 0.001 0.000 0.296 30 T C -2.678 172.102 174.700 0.133 0.000 0.934 30 T CA -1.136 61.024 62.100 0.100 0.000 1.091 30 T CB 1.108 69.963 68.868 -0.022 0.000 0.896 30 T HN 0.200 nan 8.240 nan 0.000 0.515 31 P HA 0.250 nan 4.420 nan 0.000 0.282 31 P C 0.322 177.549 177.300 -0.121 0.000 1.262 31 P CA -0.324 62.757 63.100 -0.032 0.000 0.773 31 P CB 0.873 32.591 31.700 0.030 0.000 0.879 32 L N 2.353 123.384 121.223 -0.319 0.000 2.249 32 L HA 0.161 4.502 4.340 0.001 0.000 0.207 32 L C 1.096 177.945 176.870 -0.035 0.000 1.090 32 L CA 0.720 55.411 54.840 -0.249 0.000 0.802 32 L CB -0.243 41.425 42.059 -0.651 0.000 0.947 32 L HN 0.281 nan 8.230 nan 0.000 0.453 33 L N -0.579 120.546 121.223 -0.164 0.000 2.322 33 L HA 0.412 4.752 4.340 0.001 0.000 0.269 33 L C 0.342 177.096 176.870 -0.192 0.000 1.012 33 L CA -0.841 53.879 54.840 -0.200 0.000 0.815 33 L CB 1.716 43.617 42.059 -0.263 0.000 1.295 33 L HN 0.007 nan 8.230 nan 0.000 0.438 34 R N 1.922 122.345 120.500 -0.129 0.000 2.502 34 R HA 0.095 4.435 4.340 0.001 0.000 0.292 34 R C -2.372 173.825 176.300 -0.173 0.000 0.998 34 R CA -1.001 55.047 56.100 -0.086 0.000 1.056 34 R CB 0.408 30.664 30.300 -0.074 0.000 0.939 34 R HN 0.208 nan 8.270 nan 0.000 0.411 35 P HA 0.049 nan 4.420 nan 0.000 0.268 35 P C -0.551 176.695 177.300 -0.089 0.000 1.204 35 P CA 0.100 63.145 63.100 -0.092 0.000 0.768 35 P CB 1.103 32.875 31.700 0.120 0.000 0.842 36 G N 2.249 110.990 108.800 -0.098 0.000 2.507 36 G HA2 0.105 4.065 3.960 0.001 0.000 0.271 36 G HA3 0.105 4.065 3.960 0.001 0.000 0.271 36 G C 0.490 175.363 174.900 -0.045 0.000 1.189 36 G CA -0.517 44.520 45.100 -0.106 0.000 0.859 36 G HN 0.377 nan 8.290 nan 0.000 0.542 37 K N -0.156 120.204 120.400 -0.066 0.000 2.459 37 K HA 0.037 4.358 4.320 0.001 0.000 0.193 37 K C 0.456 177.042 176.600 -0.024 0.000 1.030 37 K CA 0.096 56.360 56.287 -0.037 0.000 1.026 37 K CB 0.048 32.517 32.500 -0.052 0.000 0.809 37 K HN 0.566 nan 8.250 nan 0.000 0.504 38 K N 0.585 120.967 120.400 -0.029 0.000 3.077 38 K HA -0.156 4.165 4.320 0.001 0.000 0.264 38 K C 0.546 177.128 176.600 -0.030 0.000 1.008 38 K CA 0.630 56.902 56.287 -0.024 0.000 0.740 38 K CB -1.795 30.700 32.500 -0.008 0.000 1.273 38 K HN 0.313 nan 8.250 nan 0.000 0.477 39 S N -1.642 114.034 115.700 -0.040 0.000 2.535 39 S HA 0.240 4.710 4.470 0.001 0.000 0.214 39 S C 1.476 176.051 174.600 -0.042 0.000 0.980 39 S CA 0.468 58.644 58.200 -0.039 0.000 0.907 39 S CB 0.915 64.089 63.200 -0.044 0.000 0.790 39 S HN 0.863 nan 8.310 nan 0.000 0.510 40 G N 0.538 109.310 108.800 -0.046 0.000 2.179 40 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 40 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 40 G C 0.005 174.861 174.900 -0.073 0.000 0.977 40 G CA 0.157 45.226 45.100 -0.051 0.000 0.641 40 G HN 0.779 nan 8.290 nan 0.000 0.533 41 V N 0.900 120.767 119.914 -0.077 0.000 2.347 41 V HA 0.674 4.794 4.120 0.001 0.000 0.280 41 V C 1.458 177.497 176.094 -0.093 0.000 1.021 41 V CA 0.226 62.468 62.300 -0.097 0.000 0.847 41 V CB 1.048 32.825 31.823 -0.077 0.000 0.990 41 V HN 0.729 nan 8.190 nan 0.000 0.444 42 A N 3.912 126.656 122.820 -0.126 0.000 1.933 42 A HA -0.136 4.185 4.320 0.001 0.000 0.218 42 A C 2.129 179.744 177.584 0.051 0.000 1.175 42 A CA 2.245 54.245 52.037 -0.062 0.000 0.628 42 A CB -0.549 18.330 19.000 -0.202 0.000 0.814 42 A HN 0.943 nan 8.150 nan 0.000 0.444 43 T N -3.061 111.510 114.554 0.029 0.000 3.163 43 T HA -0.006 4.344 4.350 0.001 0.000 0.260 43 T C 0.576 175.167 174.700 -0.180 0.000 1.156 43 T CA 1.146 63.298 62.100 0.086 0.000 1.072 43 T CB -0.145 68.786 68.868 0.105 0.000 0.937 43 T HN 0.331 nan 8.240 nan 0.000 0.528 44 D N 1.024 121.315 120.400 -0.182 0.000 2.369 44 D HA 0.443 5.083 4.640 0.001 0.000 0.211 44 D C 1.107 177.236 176.300 -0.286 0.000 1.077 44 D CA 0.022 53.877 54.000 -0.243 0.000 0.842 44 D CB 0.414 41.132 40.800 -0.137 0.000 0.947 44 D HN 0.610 nan 8.370 nan 0.000 0.509 45 A N -0.152 122.515 122.820 -0.256 0.000 2.450 45 A HA 0.462 4.782 4.320 0.001 0.000 0.281 45 A C 1.412 178.835 177.584 -0.269 0.000 1.372 45 A CA -0.206 51.725 52.037 -0.176 0.000 0.886 45 A CB 0.611 19.600 19.000 -0.018 0.000 1.462 45 A HN -0.003 nan 8.150 nan 0.000 0.514 46 S N -2.023 113.589 115.700 -0.147 0.000 2.470 46 S HA 0.196 4.666 4.470 0.001 0.000 0.222 46 S C 0.233 174.835 174.600 0.003 0.000 1.024 46 S CA 0.669 58.784 58.200 -0.142 0.000 0.931 46 S CB -0.394 62.680 63.200 -0.210 0.000 0.791 46 S HN 0.991 nan 8.310 nan 0.000 0.513 47 C N 1.604 120.944 119.300 0.066 0.000 3.247 47 C HA 0.644 5.105 4.460 0.001 0.000 0.375 47 C C -2.161 172.930 174.990 0.169 0.000 1.102 47 C CA -1.431 57.620 59.018 0.056 0.000 1.227 47 C CB 0.135 27.841 27.740 -0.057 0.000 1.586 47 C HN 0.435 nan 8.230 nan 0.000 0.544 48 F N 3.717 123.743 119.950 0.126 0.000 2.588 48 F HA 0.954 5.481 4.527 0.001 0.000 0.314 48 F C -2.797 173.018 175.800 0.024 0.000 1.069 48 F CA -2.692 55.353 58.000 0.076 0.000 0.931 48 F CB 1.029 40.088 39.000 0.097 0.000 1.260 48 F HN 0.412 nan 8.300 nan 0.000 0.465 49 P HA 0.358 nan 4.420 nan 0.000 0.281 49 P C -1.217 176.029 177.300 -0.090 0.000 1.249 49 P CA -0.339 62.690 63.100 -0.119 0.000 0.810 49 P CB 2.018 33.674 31.700 -0.072 0.000 1.008 50 L N 2.421 123.445 121.223 -0.330 0.000 2.318 50 L HA 0.645 4.985 4.340 0.001 0.000 0.277 50 L C -0.019 176.697 176.870 -0.257 0.000 1.008 50 L CA -0.787 53.881 54.840 -0.287 0.000 0.846 50 L CB 1.694 43.569 42.059 -0.308 0.000 1.220 50 L HN 0.152 nan 8.230 nan 0.000 0.423 51 V N 5.527 125.318 119.914 -0.206 0.000 2.924 51 V HA 0.483 4.603 4.120 0.001 0.000 0.300 51 V C -2.179 173.684 176.094 -0.385 0.000 1.227 51 V CA -0.975 61.173 62.300 -0.253 0.000 0.954 51 V CB 3.408 35.160 31.823 -0.118 0.000 1.055 51 V HN 0.531 nan 8.190 nan 0.000 0.429 52 P HA 0.234 nan 4.420 nan 0.000 0.257 52 P C -0.499 176.541 177.300 -0.433 0.000 1.325 52 P CA 0.298 62.997 63.100 -0.669 0.000 0.850 52 P CB -0.541 30.483 31.700 -1.126 0.000 1.324 53 F N -2.982 116.763 119.950 -0.342 0.000 2.807 53 F HA 0.741 5.269 4.527 0.001 0.000 0.316 53 F C -1.774 174.033 175.800 0.011 0.000 1.162 53 F CA -1.925 55.974 58.000 -0.167 0.000 0.910 53 F CB 0.228 39.057 39.000 -0.285 0.000 1.314 53 F HN -0.153 nan 8.300 nan 0.000 0.454 54 A N 1.898 125.040 122.820 0.537 0.000 2.295 54 A HA 0.708 5.028 4.320 0.001 0.000 0.318 54 A C 0.369 178.127 177.584 0.290 0.000 1.134 54 A CA 0.049 52.238 52.037 0.253 0.000 0.827 54 A CB 0.483 19.501 19.000 0.031 0.000 1.136 54 A HN 1.175 nan 8.150 nan 0.000 0.493 55 N N -0.655 118.128 118.700 0.137 0.000 1.387 55 N HA -0.179 4.561 4.740 0.001 0.000 0.119 55 N C -0.273 175.194 175.510 -0.071 0.000 0.852 55 N CA 1.455 54.383 53.050 -0.203 0.000 0.874 55 N CB -0.486 37.819 38.487 -0.302 0.000 0.970 55 N HN 0.847 nan 8.380 nan 0.000 0.642 56 R N -0.130 120.340 120.500 -0.049 0.000 2.778 56 R HA 0.676 5.017 4.340 0.001 0.000 0.277 56 R C -0.881 175.425 176.300 0.011 0.000 0.977 56 R CA -0.806 55.316 56.100 0.037 0.000 0.950 56 R CB 1.839 32.089 30.300 -0.084 0.000 1.165 56 R HN 0.242 nan 8.270 nan 0.000 0.474 57 V N 2.271 122.213 119.914 0.047 0.000 2.313 57 V HA 0.139 4.259 4.120 0.001 0.000 0.278 57 V C -0.054 176.132 176.094 0.154 0.000 1.017 57 V CA -0.762 61.480 62.300 -0.096 0.000 0.823 57 V CB 1.238 32.849 31.823 -0.355 0.000 1.010 57 V HN 0.959 nan 8.190 nan 0.000 0.443 58 S N 3.487 119.293 115.700 0.177 0.000 2.544 58 S HA 0.410 4.880 4.470 0.001 0.000 0.290 58 S C 1.317 176.148 174.600 0.386 0.000 1.276 58 S CA 0.420 58.757 58.200 0.228 0.000 1.075 58 S CB 0.652 63.940 63.200 0.147 0.000 0.849 58 S HN 2.055 nan 8.310 nan 0.000 0.494 59 G N 2.738 111.826 108.800 0.480 0.000 2.195 59 G HA2 -0.306 3.654 3.960 0.001 0.000 0.246 59 G HA3 -0.306 3.654 3.960 0.001 0.000 0.246 59 G C 0.331 175.338 174.900 0.178 0.000 0.984 59 G CA -0.086 45.167 45.100 0.255 0.000 0.633 59 G HN 1.103 nan 8.290 nan 0.000 0.525 60 N N -0.931 117.924 118.700 0.258 0.000 2.735 60 N HA -0.170 4.570 4.740 0.001 0.000 0.248 60 N C 0.399 175.994 175.510 0.140 0.000 1.083 60 N CA 2.206 55.361 53.050 0.175 0.000 0.703 60 N CB -0.699 37.825 38.487 0.063 0.000 1.005 60 N HN 1.399 nan 8.380 nan 0.000 0.550 61 R N -0.941 119.683 120.500 0.207 0.000 2.716 61 R HA 0.820 5.160 4.340 0.001 0.000 0.271 61 R C -0.814 175.712 176.300 0.376 0.000 1.028 61 R CA -1.013 55.191 56.100 0.174 0.000 0.883 61 R CB 0.577 30.926 30.300 0.082 0.000 1.250 61 R HN 0.025 nan 8.270 nan 0.000 0.465 62 F N -2.198 117.856 119.950 0.174 0.000 2.741 62 F HA 0.753 5.280 4.527 0.001 0.000 0.311 62 F C -1.775 174.189 175.800 0.272 0.000 1.149 62 F CA -1.387 56.760 58.000 0.244 0.000 0.930 62 F CB 1.151 40.252 39.000 0.167 0.000 1.312 62 F HN 0.291 nan 8.300 nan 0.000 0.450 63 V N 2.591 122.768 119.914 0.438 0.000 2.435 63 V HA 0.359 4.480 4.120 0.001 0.000 0.290 63 V C -1.302 175.146 176.094 0.591 0.000 1.030 63 V CA -0.514 61.980 62.300 0.323 0.000 0.881 63 V CB 1.759 33.685 31.823 0.171 0.000 0.983 63 V HN 0.836 nan 8.190 nan 0.000 0.445 64 W N 4.874 126.380 121.300 0.344 0.000 2.830 64 W HA 0.340 5.000 4.660 0.001 0.000 0.335 64 W C -0.097 176.546 176.519 0.207 0.000 1.043 64 W CA -0.698 56.834 57.345 0.311 0.000 1.239 64 W CB 1.764 31.458 29.460 0.390 0.000 1.378 64 W HN 0.811 nan 8.180 nan 0.000 0.456 65 Q N 3.584 123.079 119.800 -0.508 0.000 2.435 65 Q HA -0.235 4.105 4.340 0.001 0.000 0.312 65 Q C 1.052 176.986 176.000 -0.111 0.000 1.333 65 Q CA 1.451 57.057 55.803 -0.329 0.000 0.883 65 Q CB -1.541 27.032 28.738 -0.275 0.000 1.170 65 Q HN 1.024 nan 8.270 nan 0.000 0.443 66 G N -0.077 108.673 108.800 -0.083 0.000 2.159 66 G HA2 -0.374 3.586 3.960 0.001 0.000 0.256 66 G HA3 -0.374 3.586 3.960 0.001 0.000 0.256 66 G C -0.004 174.857 174.900 -0.065 0.000 0.977 66 G CA 0.432 45.496 45.100 -0.060 0.000 0.652 66 G HN 0.449 nan 8.290 nan 0.000 0.531 67 R N 0.401 120.863 120.500 -0.063 0.000 2.445 67 R HA 0.578 4.918 4.340 0.001 0.000 0.308 67 R C -0.350 175.754 176.300 -0.327 0.000 0.961 67 R CA -0.686 55.279 56.100 -0.223 0.000 0.862 67 R CB 0.870 30.981 30.300 -0.315 0.000 1.144 67 R HN 0.174 nan 8.270 nan 0.000 0.447 68 E N 3.133 123.113 120.200 -0.367 0.000 2.229 68 E HA 0.145 4.495 4.350 0.001 0.000 0.283 68 E C -1.677 174.578 176.600 -0.576 0.000 1.030 68 E CA -0.121 56.079 56.400 -0.332 0.000 0.836 68 E CB 0.552 30.138 29.700 -0.190 0.000 1.068 68 E HN 0.416 nan 8.360 nan 0.000 0.401 69 Y N 2.645 122.683 120.300 -0.438 0.000 2.429 69 Y HA 0.413 4.964 4.550 0.001 0.000 0.342 69 Y C -0.315 175.333 175.900 -0.419 0.000 1.004 69 Y CA -0.726 57.050 58.100 -0.540 0.000 1.075 69 Y CB 2.099 39.932 38.460 -1.046 0.000 1.214 69 Y HN 0.460 nan 8.280 nan 0.000 0.455 70 Q N 2.620 122.371 119.800 -0.082 0.000 2.356 70 Q HA 0.665 5.006 4.340 0.001 0.000 0.270 70 Q C -1.548 174.451 176.000 -0.002 0.000 1.058 70 Q CA -0.626 55.157 55.803 -0.035 0.000 0.802 70 Q CB 2.690 31.410 28.738 -0.031 0.000 1.303 70 Q HN 0.552 nan 8.270 nan 0.000 0.444 71 L N 1.828 123.056 121.223 0.009 0.000 2.331 71 L HA 0.523 4.864 4.340 0.001 0.000 0.275 71 L C -0.465 176.425 176.870 0.034 0.000 1.022 71 L CA -0.969 53.851 54.840 -0.033 0.000 0.812 71 L CB 1.520 43.499 42.059 -0.134 0.000 1.257 71 L HN 0.473 nan 8.230 nan 0.000 0.435 72 Q N 2.878 122.723 119.800 0.074 0.000 2.235 72 Q HA 0.429 4.770 4.340 0.001 0.000 0.256 72 Q C -2.361 173.753 176.000 0.190 0.000 0.951 72 Q CA -1.720 54.146 55.803 0.104 0.000 0.890 72 Q CB 0.906 29.697 28.738 0.089 0.000 1.279 72 Q HN 0.273 nan 8.270 nan 0.000 0.444 73 P HA -0.058 nan 4.420 nan 0.000 0.265 73 P C -0.490 176.846 177.300 0.060 0.000 1.187 73 P CA 0.197 63.347 63.100 0.084 0.000 0.766 73 P CB 0.658 32.360 31.700 0.003 0.000 0.820 74 N N 1.254 119.940 118.700 -0.024 0.000 2.227 74 N HA 0.047 4.787 4.740 0.001 0.000 0.196 74 N C 0.099 175.462 175.510 -0.245 0.000 1.142 74 N CA 0.027 53.013 53.050 -0.107 0.000 0.887 74 N CB -0.060 38.325 38.487 -0.169 0.000 1.022 74 N HN 0.265 nan 8.380 nan 0.000 0.500 75 V N -3.307 116.406 119.914 -0.335 0.000 2.823 75 V HA 0.501 4.621 4.120 0.001 0.000 0.312 75 V C 0.673 176.518 176.094 -0.415 0.000 1.072 75 V CA -0.742 61.254 62.300 -0.506 0.000 0.937 75 V CB 1.983 33.214 31.823 -0.988 0.000 1.013 75 V HN -0.104 nan 8.190 nan 0.000 0.430 76 E N 2.075 122.123 120.200 -0.253 0.000 2.274 76 E HA -0.049 4.301 4.350 0.001 0.000 0.194 76 E C 1.309 177.941 176.600 0.053 0.000 0.996 76 E CA 1.785 58.157 56.400 -0.047 0.000 0.840 76 E CB -0.063 29.669 29.700 0.054 0.000 0.772 76 E HN 1.004 nan 8.360 nan 0.000 0.491 77 W N -0.039 121.322 121.300 0.101 0.000 3.290 77 W HA 0.407 5.067 4.660 0.000 0.000 0.287 77 W C 0.013 176.727 176.519 0.326 0.000 1.288 77 W CA -0.340 57.111 57.345 0.177 0.000 1.725 77 W CB 0.209 29.755 29.460 0.143 0.000 1.103 77 W HN -0.018 nan 8.180 nan 0.000 0.670 78 D N 0.275 120.722 120.400 0.078 0.000 2.896 78 D HA 0.394 5.035 4.640 0.001 0.000 0.241 78 D C 0.739 177.097 176.300 0.097 0.000 1.188 78 D CA -0.258 53.887 54.000 0.242 0.000 0.879 78 D CB 2.406 43.222 40.800 0.027 0.000 1.553 78 D HN -0.117 nan 8.370 nan 0.000 0.515 79 A N 3.152 126.049 122.820 0.128 0.000 2.067 79 A HA -0.066 4.254 4.320 0.001 0.000 0.219 79 A C 0.512 178.034 177.584 -0.103 0.000 1.158 79 A CA 1.039 53.071 52.037 -0.009 0.000 0.661 79 A CB -0.403 18.560 19.000 -0.061 0.000 0.801 79 A HN 0.614 nan 8.150 nan 0.000 0.452 80 H N -2.553 116.571 119.070 0.089 0.000 2.473 80 H HA 0.418 4.974 4.556 0.001 0.000 0.327 80 H C -0.492 174.893 175.328 0.095 0.000 1.105 80 H CA -0.452 55.662 56.048 0.110 0.000 1.280 80 H CB 0.452 30.288 29.762 0.123 0.000 1.450 80 H HN 0.351 nan 8.280 nan 0.000 0.492 81 Y N 3.133 123.498 120.300 0.109 0.000 2.810 81 Y HA 0.148 4.698 4.550 0.001 0.000 0.332 81 Y C -0.970 174.963 175.900 0.056 0.000 1.243 81 Y CA -0.003 58.141 58.100 0.073 0.000 1.537 81 Y CB 0.090 38.620 38.460 0.117 0.000 1.265 81 Y HN 0.487 nan 8.280 nan 0.000 0.572 82 L N 7.179 128.159 121.223 -0.404 0.000 2.409 82 L HA 0.389 4.729 4.340 0.001 0.000 0.272 82 L C -0.660 175.888 176.870 -0.538 0.000 0.980 82 L CA -0.665 53.928 54.840 -0.412 0.000 0.826 82 L CB 1.008 42.855 42.059 -0.355 0.000 1.268 82 L HN 0.875 nan 8.230 nan 0.000 0.407 83 H N 2.942 121.705 119.070 -0.513 0.000 2.958 83 H HA -0.131 4.426 4.556 0.001 0.000 0.274 83 H C 0.836 175.756 175.328 -0.680 0.000 1.184 83 H CA 1.216 56.841 56.048 -0.705 0.000 1.143 83 H CB -1.539 27.468 29.762 -1.260 0.000 1.297 83 H HN 1.306 nan 8.280 nan 0.000 0.356 84 G N -0.165 108.256 108.800 -0.632 0.000 2.593 84 G HA2 -0.279 3.681 3.960 0.001 0.000 0.237 84 G HA3 -0.279 3.681 3.960 0.001 0.000 0.237 84 G C 0.544 175.380 174.900 -0.107 0.000 1.312 84 G CA 0.367 45.181 45.100 -0.476 0.000 0.896 84 G HN 0.337 nan 8.290 nan 0.000 0.574 85 D N 0.304 120.718 120.400 0.023 0.000 2.454 85 D HA 0.133 4.774 4.640 0.001 0.000 0.219 85 D C 2.329 178.668 176.300 0.065 0.000 1.081 85 D CA 1.034 55.063 54.000 0.048 0.000 0.867 85 D CB -0.220 40.500 40.800 -0.133 0.000 1.054 85 D HN 0.738 nan 8.370 nan 0.000 0.500 86 G N 1.900 110.809 108.800 0.181 0.000 2.440 86 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 86 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 86 G C 1.414 176.499 174.900 0.309 0.000 1.154 86 G CA 0.772 45.961 45.100 0.149 0.000 0.767 86 G HN 0.341 nan 8.290 nan 0.000 0.552 87 W N 0.798 122.093 121.300 -0.009 0.000 2.468 87 W HA 0.181 4.841 4.660 0.000 0.000 0.262 87 W C 1.059 177.477 176.519 -0.169 0.000 1.241 87 W CA 0.290 57.569 57.345 -0.110 0.000 1.232 87 W CB -0.949 28.311 29.460 -0.333 0.000 1.124 87 W HN 0.232 nan 8.180 nan 0.000 0.597 88 L N 0.462 121.409 121.223 -0.460 0.000 2.693 88 L HA 0.428 4.769 4.340 0.001 0.000 0.235 88 L C 1.332 178.039 176.870 -0.271 0.000 1.127 88 L CA 0.152 54.672 54.840 -0.533 0.000 0.914 88 L CB -0.305 41.351 42.059 -0.671 0.000 1.193 88 L HN -0.095 nan 8.230 nan 0.000 0.502 89 G N -0.059 108.580 108.800 -0.267 0.000 2.491 89 G HA2 0.363 4.324 3.960 0.001 0.000 0.327 89 G HA3 0.363 4.324 3.960 0.001 0.000 0.327 89 G C -1.061 173.818 174.900 -0.035 0.000 1.189 89 G CA -0.285 44.624 45.100 -0.318 0.000 0.956 89 G HN 0.032 nan 8.290 nan 0.000 0.491 90 E N -0.149 120.103 120.200 0.086 0.000 2.146 90 E HA 0.307 4.657 4.350 0.001 0.000 0.282 90 E C -0.958 175.843 176.600 0.334 0.000 0.989 90 E CA -0.716 55.821 56.400 0.228 0.000 0.799 90 E CB 0.800 30.591 29.700 0.153 0.000 1.088 90 E HN 0.387 nan 8.360 nan 0.000 0.397 91 W N 2.386 123.755 121.300 0.115 0.000 2.436 91 W HA 0.345 5.005 4.660 0.001 0.000 0.347 91 W C -0.290 176.314 176.519 0.140 0.000 1.136 91 W CA -0.427 57.023 57.345 0.174 0.000 1.286 91 W CB 0.959 30.506 29.460 0.146 0.000 1.253 91 W HN 0.410 nan 8.180 nan 0.000 0.617 92 Q N 0.895 120.903 119.800 0.347 0.000 2.309 92 Q HA 0.399 4.739 4.340 0.001 0.000 0.264 92 Q C -0.698 175.411 176.000 0.183 0.000 1.008 92 Q CA -0.625 55.312 55.803 0.224 0.000 0.853 92 Q CB 1.919 30.744 28.738 0.144 0.000 1.314 92 Q HN 0.504 nan 8.270 nan 0.000 0.448 93 C N 2.595 121.963 119.300 0.114 0.000 2.499 93 C HA 0.510 4.970 4.460 0.001 0.000 0.386 93 C C 1.230 176.240 174.990 0.034 0.000 1.293 93 C CA -0.136 58.865 59.018 -0.029 0.000 1.884 93 C CB -0.838 26.774 27.740 -0.212 0.000 2.509 93 C HN 0.828 nan 8.230 nan 0.000 0.566 94 V N 2.992 122.926 119.914 0.033 0.000 3.556 94 V HA 0.423 4.544 4.120 0.001 0.000 0.287 94 V C 0.452 176.578 176.094 0.053 0.000 1.422 94 V CA 0.414 62.746 62.300 0.054 0.000 1.038 94 V CB -0.392 31.471 31.823 0.066 0.000 0.850 94 V HN 0.842 nan 8.190 nan 0.000 0.437 95 S N -0.279 115.447 115.700 0.044 0.000 2.548 95 S HA 0.556 5.026 4.470 0.001 0.000 0.278 95 S C -1.582 173.084 174.600 0.110 0.000 1.150 95 S CA -0.414 57.831 58.200 0.075 0.000 0.907 95 S CB 1.392 64.636 63.200 0.073 0.000 1.108 95 S HN 0.740 nan 8.310 nan 0.000 0.459 96 H N 2.004 121.079 119.070 0.009 0.000 3.083 96 H HA 0.595 5.152 4.556 0.001 0.000 0.339 96 H C -1.239 174.120 175.328 0.052 0.000 1.020 96 H CA -0.388 55.670 56.048 0.016 0.000 1.360 96 H CB 1.452 31.225 29.762 0.018 0.000 1.811 96 H HN 0.584 nan 8.280 nan 0.000 0.493 97 S N 2.404 118.147 115.700 0.071 0.000 2.811 97 S HA 0.085 4.555 4.470 0.001 0.000 0.311 97 S C 0.351 174.907 174.600 -0.074 0.000 1.152 97 S CA -0.773 57.396 58.200 -0.053 0.000 0.864 97 S CB 1.499 64.722 63.200 0.039 0.000 1.226 97 S HN 0.726 nan 8.310 nan 0.000 0.541 98 D N 1.793 122.164 120.400 -0.048 0.000 2.182 98 D HA -0.099 4.541 4.640 0.001 0.000 0.201 98 D C 0.737 177.075 176.300 0.062 0.000 0.986 98 D CA 1.453 55.443 54.000 -0.016 0.000 0.847 98 D CB -0.168 40.618 40.800 -0.023 0.000 0.942 98 D HN 0.627 nan 8.370 nan 0.000 0.467 99 D N -1.398 119.063 120.400 0.102 0.000 2.563 99 D HA 0.084 4.724 4.640 0.001 0.000 0.237 99 D C -0.337 176.070 176.300 0.178 0.000 1.282 99 D CA -0.394 53.679 54.000 0.122 0.000 0.816 99 D CB -0.077 40.798 40.800 0.125 0.000 1.066 99 D HN 0.021 nan 8.370 nan 0.000 0.501 100 S N -0.605 115.231 115.700 0.227 0.000 2.556 100 S HA 0.743 5.213 4.470 0.001 0.000 0.271 100 S C -1.378 173.378 174.600 0.259 0.000 1.135 100 S CA -0.937 57.423 58.200 0.267 0.000 0.858 100 S CB 2.359 65.721 63.200 0.269 0.000 1.114 100 S HN 0.204 nan 8.310 nan 0.000 0.468 101 L N 0.777 122.134 121.223 0.224 0.000 2.545 101 L HA 0.823 5.163 4.340 0.001 0.000 0.258 101 L C -1.740 175.244 176.870 0.190 0.000 0.942 101 L CA -0.171 54.745 54.840 0.127 0.000 0.855 101 L CB 1.843 43.861 42.059 -0.067 0.000 1.374 101 L HN 1.210 nan 8.230 nan 0.000 0.411 102 C N 5.270 124.629 119.300 0.098 0.000 2.446 102 C HA 0.763 5.223 4.460 0.001 0.000 0.329 102 C C -0.999 174.057 174.990 0.110 0.000 1.166 102 C CA -0.689 58.409 59.018 0.133 0.000 1.341 102 C CB 0.362 28.164 27.740 0.104 0.000 1.970 102 C HN 0.798 nan 8.230 nan 0.000 0.452 103 L N 5.870 127.225 121.223 0.220 0.000 2.334 103 L HA 0.850 5.191 4.340 0.001 0.000 0.273 103 L C -0.471 176.711 176.870 0.520 0.000 1.013 103 L CA -0.679 54.353 54.840 0.321 0.000 0.816 103 L CB 1.906 44.166 42.059 0.335 0.000 1.278 103 L HN 0.328 nan 8.230 nan 0.000 0.431 104 V N 1.392 121.583 119.914 0.461 0.000 2.914 104 V HA 0.486 4.606 4.120 0.001 0.000 0.314 104 V C -1.553 174.588 176.094 0.080 0.000 1.084 104 V CA -0.734 61.738 62.300 0.288 0.000 0.963 104 V CB 2.484 34.386 31.823 0.130 0.000 1.025 104 V HN 0.557 nan 8.190 nan 0.000 0.432 105 Y N 2.249 122.258 120.300 -0.484 0.000 2.433 105 Y HA 0.633 5.184 4.550 0.000 0.000 0.337 105 Y C -0.631 175.014 175.900 -0.425 0.000 1.026 105 Y CA -0.836 56.817 58.100 -0.745 0.000 1.037 105 Y CB 1.914 39.326 38.460 -1.746 0.000 1.245 105 Y HN 0.745 nan 8.280 nan 0.000 0.443 106 E N 4.169 123.778 120.200 -0.985 0.000 2.187 106 E HA 0.304 4.655 4.350 0.001 0.000 0.268 106 E C -1.948 173.961 176.600 -1.151 0.000 0.896 106 E CA -0.852 55.053 56.400 -0.826 0.000 0.766 106 E CB 1.026 30.456 29.700 -0.450 0.000 1.142 106 E HN 0.795 nan 8.360 nan 0.000 0.408 107 H N 1.783 120.157 119.070 -1.160 0.000 2.547 107 H HA 0.385 4.941 4.556 0.001 0.000 0.342 107 H C -0.717 174.195 175.328 -0.693 0.000 1.048 107 H CA -0.451 55.028 56.048 -0.948 0.000 1.204 107 H CB 1.246 30.364 29.762 -1.074 0.000 1.493 107 H HN 0.207 nan 8.280 nan 0.000 0.511 108 R N 3.031 122.953 120.500 -0.962 0.000 2.698 108 R HA 0.332 4.673 4.340 0.001 0.000 0.422 108 R C -1.069 174.638 176.300 -0.989 0.000 1.073 108 R CA 0.334 55.792 56.100 -1.071 0.000 1.054 108 R CB -0.621 29.294 30.300 -0.642 0.000 1.373 108 R HN 0.837 nan 8.270 nan 0.000 0.593 109 S N -1.904 113.337 115.700 -0.765 0.000 2.685 109 S HA 0.889 5.359 4.470 0.001 0.000 0.282 109 S C 0.707 175.447 174.600 0.232 0.000 1.159 109 S CA -0.216 57.868 58.200 -0.192 0.000 0.833 109 S CB 1.539 64.604 63.200 -0.225 0.000 1.151 109 S HN 1.242 nan 8.310 nan 0.000 0.485 110 G N 0.130 109.088 108.800 0.263 0.000 2.569 110 G HA2 -0.211 3.750 3.960 0.001 0.000 0.259 110 G HA3 -0.211 3.750 3.960 0.001 0.000 0.259 110 G C 0.561 175.634 174.900 0.287 0.000 1.263 110 G CA 0.089 45.363 45.100 0.290 0.000 0.928 110 G HN 1.537 nan 8.290 nan 0.000 0.572 111 V N -0.285 119.779 119.914 0.250 0.000 2.446 111 V HA 0.179 4.299 4.120 0.001 0.000 0.244 111 V C 1.051 177.184 176.094 0.064 0.000 1.039 111 V CA 1.889 64.265 62.300 0.126 0.000 1.045 111 V CB -0.459 31.428 31.823 0.107 0.000 0.681 111 V HN 0.442 nan 8.190 nan 0.000 0.459 112 Y N -0.063 120.348 120.300 0.185 0.000 2.330 112 Y HA 0.505 5.055 4.550 0.001 0.000 0.336 112 Y C 0.272 176.530 175.900 0.598 0.000 1.036 112 Y CA -0.800 57.453 58.100 0.255 0.000 1.125 112 Y CB 0.616 39.172 38.460 0.159 0.000 1.194 112 Y HN 0.224 nan 8.280 nan 0.000 0.469 113 H N 3.961 123.286 119.070 0.425 0.000 2.466 113 H HA 0.483 5.039 4.556 0.001 0.000 0.338 113 H C -1.308 174.239 175.328 0.366 0.000 1.091 113 H CA -0.936 55.263 56.048 0.250 0.000 1.207 113 H CB 1.566 31.389 29.762 0.103 0.000 1.466 113 H HN 0.723 nan 8.280 nan 0.000 0.493 114 Y N -0.189 120.277 120.300 0.277 0.000 2.702 114 Y HA 0.388 4.939 4.550 0.000 0.000 0.336 114 Y C -1.587 174.325 175.900 0.020 0.000 1.203 114 Y CA -1.384 56.829 58.100 0.189 0.000 1.072 114 Y CB 1.251 39.916 38.460 0.342 0.000 1.327 114 Y HN 0.428 nan 8.280 nan 0.000 0.456 115 R N 1.888 122.471 120.500 0.138 0.000 2.445 115 R HA 0.798 5.138 4.340 0.001 0.000 0.308 115 R C -2.045 174.350 176.300 0.159 0.000 0.961 115 R CA -0.989 55.127 56.100 0.025 0.000 0.862 115 R CB 1.973 32.270 30.300 -0.006 0.000 1.144 115 R HN 0.828 nan 8.270 nan 0.000 0.447 116 V N 3.824 123.807 119.914 0.115 0.000 2.709 116 V HA 0.532 4.652 4.120 0.001 0.000 0.308 116 V C -1.085 175.103 176.094 0.155 0.000 1.062 116 V CA -0.349 62.040 62.300 0.148 0.000 0.901 116 V CB 2.206 34.162 31.823 0.221 0.000 1.003 116 V HN 0.952 nan 8.190 nan 0.000 0.425 117 S N 5.415 121.239 115.700 0.207 0.000 2.472 117 S HA 0.666 5.136 4.470 0.001 0.000 0.303 117 S C -0.809 173.969 174.600 0.296 0.000 1.099 117 S CA -0.600 57.758 58.200 0.263 0.000 1.077 117 S CB 1.725 65.013 63.200 0.148 0.000 1.031 117 S HN 0.932 nan 8.310 nan 0.000 0.487 118 Q N 2.083 122.089 119.800 0.343 0.000 2.327 118 Q HA 0.643 4.984 4.340 0.001 0.000 0.270 118 Q C -1.169 174.775 176.000 -0.094 0.000 1.022 118 Q CA -0.722 55.131 55.803 0.083 0.000 0.773 118 Q CB 1.575 30.290 28.738 -0.038 0.000 1.251 118 Q HN 0.989 nan 8.270 nan 0.000 0.457 119 A N 3.956 126.662 122.820 -0.190 0.000 2.317 119 A HA 0.793 5.113 4.320 0.001 0.000 0.327 119 A C -1.426 175.969 177.584 -0.316 0.000 1.178 119 A CA -0.399 51.567 52.037 -0.117 0.000 0.817 119 A CB 0.536 19.529 19.000 -0.012 0.000 1.189 119 A HN 0.678 nan 8.150 nan 0.000 0.489 120 F N 1.057 121.018 119.950 0.017 0.000 2.546 120 F HA 0.572 5.099 4.527 0.000 0.000 0.320 120 F C 0.291 176.137 175.800 0.077 0.000 1.076 120 F CA -0.184 57.809 58.000 -0.011 0.000 0.928 120 F CB 2.064 41.026 39.000 -0.064 0.000 1.189 120 F HN 0.705 nan 8.300 nan 0.000 0.465 121 H N 3.415 122.544 119.070 0.097 0.000 3.026 121 H HA 0.518 5.075 4.556 0.000 0.000 0.352 121 H C -1.994 173.346 175.328 0.021 0.000 1.090 121 H CA -0.635 55.449 56.048 0.059 0.000 1.268 121 H CB 1.827 31.603 29.762 0.024 0.000 1.816 121 H HN 0.610 nan 8.280 nan 0.000 0.518 122 L N 4.255 125.210 121.223 -0.447 0.000 2.329 122 L HA 0.345 4.686 4.340 0.001 0.000 0.279 122 L C 0.802 177.324 176.870 -0.581 0.000 1.014 122 L CA -0.545 54.083 54.840 -0.352 0.000 0.814 122 L CB 2.047 44.052 42.059 -0.091 0.000 1.257 122 L HN 0.726 nan 8.230 nan 0.000 0.424 123 T N -1.172 113.108 114.554 -0.457 0.000 2.819 123 T HA 0.496 4.846 4.350 0.001 0.000 0.271 123 T C 1.091 175.408 174.700 -0.638 0.000 0.986 123 T CA 0.032 61.756 62.100 -0.626 0.000 0.989 123 T CB 1.396 70.062 68.868 -0.337 0.000 1.396 123 T HN 0.512 nan 8.240 nan 0.000 0.597 124 A N 0.579 123.009 122.820 -0.650 0.000 2.019 124 A HA 0.028 4.348 4.320 0.001 0.000 0.219 124 A C 1.601 179.115 177.584 -0.116 0.000 1.164 124 A CA 1.907 53.798 52.037 -0.244 0.000 0.644 124 A CB -0.901 18.054 19.000 -0.074 0.000 0.805 124 A HN 0.948 nan 8.150 nan 0.000 0.449 125 D N -3.606 116.719 120.400 -0.126 0.000 2.525 125 D HA 0.126 4.766 4.640 0.001 0.000 0.231 125 D C -0.198 176.075 176.300 -0.045 0.000 1.216 125 D CA 0.350 54.296 54.000 -0.091 0.000 0.813 125 D CB -0.305 40.438 40.800 -0.095 0.000 1.108 125 D HN 0.061 nan 8.370 nan 0.000 0.524 126 T N 1.109 115.634 114.554 -0.048 0.000 2.921 126 T HA 0.461 4.811 4.350 0.001 0.000 0.297 126 T C -1.116 173.560 174.700 -0.040 0.000 1.013 126 T CA -0.675 61.414 62.100 -0.018 0.000 0.990 126 T CB 2.199 71.043 68.868 -0.042 0.000 1.023 126 T HN 0.073 nan 8.240 nan 0.000 0.447 127 L N 3.405 124.601 121.223 -0.045 0.000 2.275 127 L HA 0.663 5.004 4.340 0.001 0.000 0.288 127 L C -0.358 176.411 176.870 -0.168 0.000 1.046 127 L CA 0.370 55.093 54.840 -0.195 0.000 0.805 127 L CB 0.925 42.656 42.059 -0.547 0.000 1.193 127 L HN 0.644 nan 8.230 nan 0.000 0.426 128 T N 4.860 119.345 114.554 -0.115 0.000 2.792 128 T HA 0.668 5.018 4.350 0.001 0.000 0.280 128 T C -0.797 173.795 174.700 -0.179 0.000 0.990 128 T CA -0.428 61.597 62.100 -0.124 0.000 0.960 128 T CB 1.431 70.287 68.868 -0.019 0.000 0.939 128 T HN 0.373 nan 8.240 nan 0.000 0.439 129 V N 3.296 123.006 119.914 -0.341 0.000 2.540 129 V HA 0.664 4.784 4.120 0.001 0.000 0.302 129 V C -0.057 175.880 176.094 -0.261 0.000 1.035 129 V CA -0.817 61.210 62.300 -0.456 0.000 0.873 129 V CB 2.071 33.451 31.823 -0.738 0.000 0.992 129 V HN 0.978 nan 8.190 nan 0.000 0.428 130 T N 5.483 119.990 114.554 -0.077 0.000 2.861 130 T HA 0.715 5.065 4.350 0.001 0.000 0.287 130 T C -0.662 174.160 174.700 0.203 0.000 1.003 130 T CA -0.434 61.742 62.100 0.127 0.000 0.977 130 T CB 1.609 70.497 68.868 0.033 0.000 0.996 130 T HN 0.387 nan 8.240 nan 0.000 0.448 131 L N 2.385 123.753 121.223 0.242 0.000 2.333 131 L HA 0.596 4.936 4.340 0.001 0.000 0.280 131 L C -0.246 176.657 176.870 0.054 0.000 1.004 131 L CA -0.553 54.336 54.840 0.082 0.000 0.820 131 L CB 1.782 43.741 42.059 -0.168 0.000 1.247 131 L HN 0.622 nan 8.230 nan 0.000 0.416 132 S N 2.656 118.393 115.700 0.062 0.000 2.605 132 S HA 0.543 5.013 4.470 0.001 0.000 0.308 132 S C -0.824 173.793 174.600 0.029 0.000 1.113 132 S CA -0.500 57.720 58.200 0.033 0.000 1.049 132 S CB 2.182 65.403 63.200 0.036 0.000 1.001 132 S HN 0.317 nan 8.310 nan 0.000 0.480 133 V N 3.769 123.669 119.914 -0.024 0.000 2.604 133 V HA 0.742 4.863 4.120 0.001 0.000 0.305 133 V C -0.762 175.246 176.094 -0.143 0.000 1.043 133 V CA -0.030 62.243 62.300 -0.043 0.000 0.888 133 V CB 2.083 33.867 31.823 -0.065 0.000 0.995 133 V HN 0.883 nan 8.190 nan 0.000 0.429 134 T N 5.479 119.981 114.554 -0.087 0.000 2.812 134 T HA 0.339 4.690 4.350 0.001 0.000 0.282 134 T C -0.427 174.214 174.700 -0.098 0.000 0.990 134 T CA -0.351 61.673 62.100 -0.125 0.000 0.960 134 T CB 1.023 69.868 68.868 -0.040 0.000 0.948 134 T HN 0.746 nan 8.240 nan 0.000 0.438 135 N N 2.403 120.971 118.700 -0.220 0.000 2.452 135 N HA 0.059 4.800 4.740 0.001 0.000 0.266 135 N C 0.472 176.038 175.510 0.094 0.000 1.175 135 N CA 0.222 53.267 53.050 -0.010 0.000 0.945 135 N CB 0.678 39.133 38.487 -0.052 0.000 1.063 135 N HN 0.591 nan 8.380 nan 0.000 0.472 136 Q N 1.410 121.323 119.800 0.189 0.000 2.179 136 Q HA 0.266 4.606 4.340 0.001 0.000 0.213 136 Q C 0.664 176.765 176.000 0.168 0.000 0.833 136 Q CA -0.512 55.374 55.803 0.138 0.000 0.990 136 Q CB 0.875 29.673 28.738 0.099 0.000 1.132 136 Q HN 0.648 nan 8.270 nan 0.000 0.493 137 G N -0.162 108.743 108.800 0.174 0.000 2.557 137 G HA2 0.382 4.342 3.960 0.001 0.000 0.292 137 G HA3 0.382 4.342 3.960 0.001 0.000 0.292 137 G C 0.517 175.440 174.900 0.039 0.000 1.237 137 G CA 0.020 45.160 45.100 0.066 0.000 0.978 137 G HN 0.193 nan 8.290 nan 0.000 0.498 138 A N -1.264 121.552 122.820 -0.007 0.000 2.123 138 A HA 0.301 4.621 4.320 0.001 0.000 0.214 138 A C 0.853 178.462 177.584 0.041 0.000 1.152 138 A CA 0.852 52.900 52.037 0.018 0.000 0.728 138 A CB -0.017 18.986 19.000 0.004 0.000 0.814 138 A HN 0.459 nan 8.150 nan 0.000 0.464 139 E N -0.570 119.660 120.200 0.050 0.000 2.343 139 E HA 0.322 4.673 4.350 0.001 0.000 0.270 139 E C -1.024 175.640 176.600 0.106 0.000 0.895 139 E CA -0.532 55.923 56.400 0.093 0.000 0.767 139 E CB 1.097 30.879 29.700 0.136 0.000 1.248 139 E HN 0.053 nan 8.360 nan 0.000 0.440 140 T N 1.917 116.569 114.554 0.163 0.000 2.934 140 T HA 0.285 4.636 4.350 0.001 0.000 0.306 140 T C 0.290 175.071 174.700 0.135 0.000 1.042 140 T CA 0.365 62.587 62.100 0.203 0.000 1.145 140 T CB 0.033 69.086 68.868 0.307 0.000 0.982 140 T HN 0.184 nan 8.240 nan 0.000 0.544 141 L N 4.493 125.687 121.223 -0.050 0.000 2.469 141 L HA 0.513 4.853 4.340 0.001 0.000 0.256 141 L C -2.438 174.104 176.870 -0.547 0.000 1.006 141 L CA -2.563 51.931 54.840 -0.577 0.000 0.832 141 L CB 3.015 44.630 42.059 -0.740 0.000 1.421 141 L HN 0.385 nan 8.230 nan 0.000 0.410 142 P HA 0.352 nan 4.420 nan 0.000 0.297 142 P C -1.391 175.646 177.300 -0.439 0.000 1.331 142 P CA -0.190 62.429 63.100 -0.802 0.000 0.803 142 P CB 0.717 31.599 31.700 -1.363 0.000 0.929 143 F N 1.964 121.731 119.950 -0.304 0.000 2.538 143 F HA 0.761 5.289 4.527 0.001 0.000 0.325 143 F C 1.081 176.733 175.800 -0.247 0.000 1.066 143 F CA 0.017 57.891 58.000 -0.209 0.000 0.946 143 F CB 2.389 41.313 39.000 -0.127 0.000 1.199 143 F HN 0.395 nan 8.300 nan 0.000 0.473 144 G N -0.202 108.577 108.800 -0.035 0.000 2.725 144 G HA2 0.685 4.646 3.960 0.001 0.000 0.288 144 G HA3 0.685 4.646 3.960 0.001 0.000 0.288 144 G C -1.499 173.430 174.900 0.049 0.000 1.399 144 G CA -0.749 44.373 45.100 0.036 0.000 0.859 144 G HN 0.739 nan 8.290 nan 0.000 0.479 145 T N -3.183 111.406 114.554 0.059 0.000 2.843 145 T HA 0.908 5.258 4.350 0.001 0.000 0.302 145 T C -0.032 174.572 174.700 -0.160 0.000 1.232 145 T CA -0.007 62.016 62.100 -0.129 0.000 1.009 145 T CB 1.913 70.648 68.868 -0.223 0.000 1.254 145 T HN 2.189 nan 8.240 nan 0.000 0.504 146 G N -0.637 107.911 108.800 -0.420 0.000 2.340 146 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 146 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 146 G C -2.332 172.231 174.900 -0.563 0.000 1.291 146 G CA -0.916 44.010 45.100 -0.289 0.000 0.841 146 G HN 0.719 nan 8.290 nan 0.000 0.500 147 W N -0.682 120.553 121.300 -0.108 0.000 3.083 147 W HA 0.485 5.146 4.660 0.001 0.000 0.333 147 W C -1.137 175.199 176.519 -0.305 0.000 1.217 147 W CA -0.554 56.677 57.345 -0.190 0.000 1.170 147 W CB 2.189 31.561 29.460 -0.147 0.000 1.437 147 W HN 0.544 nan 8.180 nan 0.000 0.557 148 H N 3.015 121.820 119.070 -0.442 0.000 2.418 148 H HA 0.286 4.842 4.556 0.000 0.000 0.238 148 H C -2.472 172.444 175.328 -0.687 0.000 1.403 148 H CA -1.789 53.786 56.048 -0.787 0.000 1.419 148 H CB 0.996 29.763 29.762 -1.658 0.000 1.463 148 H HN -0.174 nan 8.280 nan 0.000 0.515 149 P HA 0.137 nan 4.420 nan 0.000 0.282 149 P C -0.969 175.955 177.300 -0.626 0.000 1.249 149 P CA -0.306 62.509 63.100 -0.476 0.000 0.806 149 P CB 1.019 32.349 31.700 -0.617 0.000 0.984 150 Y N 1.454 121.442 120.300 -0.520 0.000 2.342 150 Y HA 0.412 4.963 4.550 0.000 0.000 0.338 150 Y C 0.212 175.789 175.900 -0.539 0.000 0.965 150 Y CA -0.136 57.728 58.100 -0.394 0.000 1.159 150 Y CB 0.597 38.872 38.460 -0.307 0.000 1.157 150 Y HN 0.200 nan 8.280 nan 0.000 0.486 151 F N 4.608 124.404 119.950 -0.257 0.000 2.425 151 F HA 0.540 5.067 4.527 0.000 0.000 0.331 151 F C -2.119 173.682 175.800 0.000 0.000 1.085 151 F CA -2.922 54.929 58.000 -0.248 0.000 1.028 151 F CB 1.130 39.758 39.000 -0.620 0.000 1.177 151 F HN 0.325 nan 8.300 nan 0.000 0.487 152 P HA 0.140 nan 4.420 nan 0.000 0.268 152 P C -1.093 176.442 177.300 0.390 0.000 1.205 152 P CA -0.077 63.207 63.100 0.307 0.000 0.771 152 P CB 0.741 32.582 31.700 0.235 0.000 0.858 153 L N 2.733 124.164 121.223 0.347 0.000 2.362 153 L HA 0.662 5.002 4.340 0.001 0.000 0.275 153 L C -0.326 176.632 176.870 0.147 0.000 0.998 153 L CA -0.063 54.955 54.840 0.297 0.000 0.820 153 L CB 1.542 43.799 42.059 0.330 0.000 1.270 153 L HN 0.571 nan 8.230 nan 0.000 0.415 154 S N 3.316 119.062 115.700 0.078 0.000 2.697 154 S HA 0.724 5.194 4.470 0.001 0.000 0.289 154 S C -2.479 172.110 174.600 -0.019 0.000 1.149 154 S CA -1.134 57.084 58.200 0.031 0.000 0.850 154 S CB 1.502 64.720 63.200 0.029 0.000 1.151 154 S HN 0.449 nan 8.310 nan 0.000 0.491 155 P HA 0.025 nan 4.420 nan 0.000 0.225 155 P C 0.716 177.975 177.300 -0.067 0.000 1.148 155 P CA 1.034 64.096 63.100 -0.063 0.000 0.779 155 P CB -0.066 31.598 31.700 -0.060 0.000 0.780 156 Q N -1.471 118.296 119.800 -0.056 0.000 2.389 156 Q HA 0.043 4.383 4.340 0.001 0.000 0.204 156 Q C 0.519 176.466 176.000 -0.088 0.000 0.944 156 Q CA 0.603 56.367 55.803 -0.065 0.000 0.908 156 Q CB -1.016 27.691 28.738 -0.053 0.000 1.002 156 Q HN 0.148 nan 8.270 nan 0.000 0.493 157 T N 2.179 116.676 114.554 -0.095 0.000 2.928 157 T HA 0.163 4.514 4.350 0.001 0.000 0.305 157 T C 0.065 174.658 174.700 -0.177 0.000 1.035 157 T CA 0.130 62.152 62.100 -0.130 0.000 1.145 157 T CB 0.402 69.201 68.868 -0.115 0.000 0.963 157 T HN 0.025 nan 8.240 nan 0.000 0.545 158 R N 2.399 122.789 120.500 -0.182 0.000 2.628 158 R HA 0.572 4.913 4.340 0.001 0.000 0.288 158 R C -0.352 175.819 176.300 -0.215 0.000 0.980 158 R CA -0.747 55.251 56.100 -0.171 0.000 0.891 158 R CB 1.858 32.090 30.300 -0.113 0.000 1.188 158 R HN 0.785 nan 8.270 nan 0.000 0.450 159 I N -1.659 118.759 120.570 -0.252 0.000 2.740 159 I HA 0.535 4.705 4.170 0.001 0.000 0.303 159 I C -0.564 175.443 176.117 -0.183 0.000 1.044 159 I CA -0.836 60.278 61.300 -0.311 0.000 1.064 159 I CB 2.663 40.323 38.000 -0.567 0.000 1.249 159 I HN 0.233 nan 8.210 nan 0.000 0.433 160 Q N 3.913 123.606 119.800 -0.179 0.000 2.285 160 Q HA 0.743 5.083 4.340 0.001 0.000 0.269 160 Q C -1.960 173.968 176.000 -0.120 0.000 1.030 160 Q CA -0.809 54.946 55.803 -0.081 0.000 0.788 160 Q CB 2.383 31.098 28.738 -0.038 0.000 1.266 160 Q HN 1.035 nan 8.270 nan 0.000 0.438 161 A N 4.200 126.965 122.820 -0.092 0.000 2.513 161 A HA 0.224 4.544 4.320 0.001 0.000 0.285 161 A C -0.870 176.789 177.584 0.125 0.000 1.047 161 A CA -0.562 51.397 52.037 -0.129 0.000 0.864 161 A CB 1.267 19.692 19.000 -0.958 0.000 1.373 161 A HN 0.751 nan 8.150 nan 0.000 0.403 162 Q N 1.457 121.459 119.800 0.337 0.000 2.283 162 Q HA 0.410 4.750 4.340 0.001 0.000 0.301 162 Q C -0.068 176.195 176.000 0.438 0.000 1.063 162 Q CA 0.969 56.976 55.803 0.340 0.000 0.952 162 Q CB 0.469 29.402 28.738 0.325 0.000 1.166 162 Q HN 1.459 nan 8.270 nan 0.000 0.381 163 A N 2.769 125.763 122.820 0.290 0.000 2.520 163 A HA 0.415 4.735 4.320 0.001 0.000 0.298 163 A C -0.092 177.597 177.584 0.175 0.000 1.051 163 A CA -0.177 52.023 52.037 0.272 0.000 0.690 163 A CB 1.630 20.789 19.000 0.264 0.000 1.281 163 A HN 0.836 nan 8.150 nan 0.000 0.402 164 S N 0.589 116.391 115.700 0.170 0.000 2.540 164 S HA 0.557 5.028 4.470 0.001 0.000 0.218 164 S C 0.751 175.392 174.600 0.069 0.000 0.977 164 S CA 0.582 58.853 58.200 0.119 0.000 0.918 164 S CB 0.028 63.313 63.200 0.142 0.000 0.806 164 S HN 2.388 nan 8.310 nan 0.000 0.496 165 G N 0.328 109.152 108.800 0.041 0.000 2.328 165 G HA2 0.459 4.419 3.960 0.001 0.000 0.295 165 G HA3 0.459 4.419 3.960 0.001 0.000 0.295 165 G C -1.849 172.906 174.900 -0.241 0.000 1.413 165 G CA -0.427 44.520 45.100 -0.254 0.000 0.817 165 G HN 0.710 nan 8.290 nan 0.000 0.546 166 Y N -1.690 118.089 120.300 -0.869 0.000 2.625 166 Y HA 0.828 5.378 4.550 0.001 0.000 0.338 166 Y C -1.550 173.890 175.900 -0.767 0.000 1.123 166 Y CA -2.976 54.656 58.100 -0.779 0.000 1.046 166 Y CB 1.192 39.160 38.460 -0.820 0.000 1.299 166 Y HN 0.646 nan 8.280 nan 0.000 0.464 167 W N 3.417 124.401 121.300 -0.526 0.000 2.390 167 W HA 0.484 5.144 4.660 0.000 0.000 0.312 167 W C -1.009 175.119 176.519 -0.652 0.000 1.123 167 W CA -0.745 56.317 57.345 -0.472 0.000 1.202 167 W CB 1.914 31.280 29.460 -0.156 0.000 1.251 167 W HN 0.427 nan 8.180 nan 0.000 0.511 168 L N 1.702 122.647 121.223 -0.463 0.000 2.483 168 L HA -0.022 4.318 4.340 0.001 0.000 0.276 168 L C 0.787 177.668 176.870 0.018 0.000 1.213 168 L CA 0.523 55.212 54.840 -0.251 0.000 0.843 168 L CB 0.060 42.012 42.059 -0.178 0.000 1.107 168 L HN 0.349 nan 8.230 nan 0.000 0.487 169 E N 3.180 123.449 120.200 0.115 0.000 2.313 169 E HA 0.295 4.645 4.350 0.001 0.000 0.276 169 E C -0.250 176.447 176.600 0.161 0.000 1.031 169 E CA -0.502 56.017 56.400 0.198 0.000 0.857 169 E CB 0.731 30.620 29.700 0.316 0.000 1.040 169 E HN 0.589 nan 8.360 nan 0.000 0.408 170 R N 2.277 122.865 120.500 0.148 0.000 3.173 170 R HA 0.422 4.762 4.340 0.001 0.000 0.225 170 R C -0.457 175.897 176.300 0.090 0.000 1.587 170 R CA -0.905 55.256 56.100 0.102 0.000 1.033 170 R CB 0.090 30.435 30.300 0.075 0.000 1.804 170 R HN 0.228 nan 8.270 nan 0.000 0.526 171 E N 0.895 121.119 120.200 0.039 0.000 2.438 171 E HA -0.044 4.306 4.350 0.001 0.000 0.261 171 E C -0.486 176.086 176.600 -0.047 0.000 1.103 171 E CA 0.514 56.903 56.400 -0.018 0.000 0.959 171 E CB 0.182 29.871 29.700 -0.019 0.000 0.958 171 E HN 0.561 nan 8.360 nan 0.000 0.447 172 Q N 0.241 119.921 119.800 -0.200 0.000 2.481 172 Q HA -0.226 4.114 4.340 0.001 0.000 0.258 172 Q C -0.709 175.250 176.000 -0.068 0.000 0.961 172 Q CA 0.603 56.255 55.803 -0.252 0.000 1.121 172 Q CB -1.225 27.523 28.738 0.016 0.000 1.503 172 Q HN 0.734 nan 8.270 nan 0.000 0.544 173 W N -2.565 118.837 121.300 0.170 0.000 3.834 173 W HA -0.261 4.399 4.660 0.001 0.000 0.320 173 W C -0.088 176.512 176.519 0.136 0.000 1.201 173 W CA 0.900 58.371 57.345 0.209 0.000 0.701 173 W CB -2.402 27.213 29.460 0.258 0.000 2.264 173 W HN 0.287 nan 8.180 nan 0.000 1.413 174 L N 0.445 121.800 121.223 0.219 0.000 2.399 174 L HA 0.645 4.986 4.340 0.001 0.000 0.266 174 L C 1.318 178.279 176.870 0.151 0.000 1.114 174 L CA -0.576 54.327 54.840 0.105 0.000 0.804 174 L CB 0.515 42.565 42.059 -0.014 0.000 1.146 174 L HN -0.033 nan 8.230 nan 0.000 0.451 175 A N 1.534 124.425 122.820 0.117 0.000 2.520 175 A HA 0.463 4.783 4.320 0.001 0.000 0.245 175 A C 0.563 178.194 177.584 0.078 0.000 1.072 175 A CA 0.497 52.585 52.037 0.084 0.000 0.761 175 A CB 0.084 19.011 19.000 -0.122 0.000 1.004 175 A HN 0.892 nan 8.150 nan 0.000 0.499 176 G N 0.783 109.666 108.800 0.138 0.000 3.392 176 G HA2 0.411 4.372 3.960 0.001 0.000 0.188 176 G HA3 0.411 4.372 3.960 0.001 0.000 0.188 176 G C 0.060 175.096 174.900 0.227 0.000 1.485 176 G CA -0.090 45.091 45.100 0.136 0.000 0.943 176 G HN 0.853 nan 8.290 nan 0.000 0.627 177 E N -0.379 119.897 120.200 0.128 0.000 2.360 177 E HA 0.256 4.606 4.350 0.001 0.000 0.269 177 E C -1.068 175.571 176.600 0.065 0.000 1.022 177 E CA -0.621 55.847 56.400 0.113 0.000 0.887 177 E CB 0.527 30.238 29.700 0.019 0.000 0.990 177 E HN 0.118 nan 8.360 nan 0.000 0.426 178 F N 4.712 124.612 119.950 -0.084 0.000 2.443 178 F HA 0.264 4.791 4.527 0.000 0.000 0.353 178 F C -0.472 175.124 175.800 -0.340 0.000 1.101 178 F CA -0.567 57.180 58.000 -0.422 0.000 1.226 178 F CB 0.789 39.522 39.000 -0.445 0.000 1.140 178 F HN 0.426 nan 8.300 nan 0.000 0.557 179 C N 7.098 125.705 119.300 -1.155 0.000 2.431 179 C HA 0.368 4.829 4.460 0.001 0.000 0.321 179 C C 0.849 175.324 174.990 -0.858 0.000 1.202 179 C CA -0.502 58.071 59.018 -0.742 0.000 1.398 179 C CB 0.477 27.933 27.740 -0.474 0.000 2.047 179 C HN 1.019 nan 8.230 nan 0.000 0.465 180 E N 1.438 121.329 120.200 -0.515 0.000 2.427 180 E HA -0.077 4.273 4.350 0.001 0.000 0.196 180 E C 0.481 176.984 176.600 -0.161 0.000 1.028 180 E CA 0.436 56.649 56.400 -0.311 0.000 0.864 180 E CB 0.305 29.941 29.700 -0.107 0.000 0.813 180 E HN 0.660 nan 8.360 nan 0.000 0.514 181 Q N 1.469 121.196 119.800 -0.122 0.000 2.398 181 Q HA 0.238 4.579 4.340 0.001 0.000 0.251 181 Q C -0.943 175.024 176.000 -0.055 0.000 0.999 181 Q CA -0.369 55.392 55.803 -0.070 0.000 0.874 181 Q CB 0.667 29.374 28.738 -0.053 0.000 1.215 181 Q HN 0.139 nan 8.270 nan 0.000 0.470 182 L N 6.626 127.780 121.223 -0.115 0.000 2.410 182 L HA 0.255 4.595 4.340 0.001 0.000 0.273 182 L C -1.948 174.775 176.870 -0.245 0.000 1.144 182 L CA -1.752 52.939 54.840 -0.249 0.000 0.863 182 L CB 0.209 42.135 42.059 -0.221 0.000 1.140 182 L HN 0.490 nan 8.230 nan 0.000 0.463 183 P HA 0.020 nan 4.420 nan 0.000 0.268 183 P C 0.083 177.237 177.300 -0.243 0.000 1.208 183 P CA -0.198 62.771 63.100 -0.219 0.000 0.777 183 P CB 0.554 32.126 31.700 -0.213 0.000 0.875 184 Q N 1.480 121.170 119.800 -0.183 0.000 2.112 184 Q HA -0.272 4.069 4.340 0.001 0.000 0.206 184 Q C 1.808 177.654 176.000 -0.256 0.000 0.987 184 Q CA 2.185 57.874 55.803 -0.190 0.000 0.858 184 Q CB -0.389 28.271 28.738 -0.130 0.000 0.905 184 Q HN 0.656 nan 8.270 nan 0.000 0.420 185 E N 0.459 120.524 120.200 -0.224 0.000 2.204 185 E HA -0.151 4.199 4.350 0.001 0.000 0.195 185 E C 1.091 177.462 176.600 -0.381 0.000 0.990 185 E CA 0.918 57.181 56.400 -0.227 0.000 0.821 185 E CB -0.101 29.524 29.700 -0.124 0.000 0.750 185 E HN 0.339 nan 8.360 nan 0.000 0.477 186 L N 0.994 121.935 121.223 -0.470 0.000 2.965 186 L HA 0.272 4.612 4.340 0.001 0.000 0.254 186 L C 0.094 176.398 176.870 -0.943 0.000 1.220 186 L CA -0.437 54.016 54.840 -0.645 0.000 1.023 186 L CB 0.418 42.339 42.059 -0.229 0.000 1.355 186 L HN 0.017 nan 8.230 nan 0.000 0.545 187 D N 0.264 120.121 120.400 -0.905 0.000 2.443 187 D HA 0.180 4.821 4.640 0.001 0.000 0.221 187 D C -0.054 175.825 176.300 -0.700 0.000 1.097 187 D CA -0.390 53.244 54.000 -0.609 0.000 0.865 187 D CB 0.755 41.353 40.800 -0.337 0.000 1.034 187 D HN 0.006 nan 8.370 nan 0.000 0.511 188 F N 2.200 122.049 119.950 -0.169 0.000 2.750 188 F HA 0.265 4.792 4.527 0.001 0.000 0.297 188 F C 1.869 177.604 175.800 -0.109 0.000 1.138 188 F CA -0.649 57.246 58.000 -0.176 0.000 1.346 188 F CB -0.129 38.710 39.000 -0.268 0.000 0.965 188 F HN 0.267 nan 8.300 nan 0.000 0.514 189 N N 0.356 119.068 118.700 0.019 0.000 2.188 189 N HA -0.097 4.644 4.740 0.001 0.000 0.184 189 N C 0.433 175.956 175.510 0.021 0.000 1.018 189 N CA 1.014 54.086 53.050 0.037 0.000 0.858 189 N CB 0.096 38.595 38.487 0.020 0.000 0.989 189 N HN 0.370 nan 8.380 nan 0.000 0.426 190 Q N -0.170 119.626 119.800 -0.005 0.000 2.301 190 Q HA 0.440 4.781 4.340 0.001 0.000 0.267 190 Q C -2.538 173.459 176.000 -0.005 0.000 1.035 190 Q CA -1.862 53.934 55.803 -0.011 0.000 0.856 190 Q CB 1.459 30.180 28.738 -0.028 0.000 1.337 190 Q HN -0.051 nan 8.270 nan 0.000 0.450 191 P HA 0.155 nan 4.420 nan 0.000 0.264 191 P C -1.493 175.799 177.300 -0.013 0.000 1.193 191 P CA 0.388 63.477 63.100 -0.018 0.000 0.763 191 P CB 0.567 32.244 31.700 -0.039 0.000 0.810 192 A N 5.073 127.909 122.820 0.027 0.000 2.515 192 A HA 0.745 5.065 4.320 0.001 0.000 0.298 192 A C -2.786 174.813 177.584 0.026 0.000 1.059 192 A CA -1.801 50.254 52.037 0.030 0.000 0.698 192 A CB 1.324 20.343 19.000 0.032 0.000 1.289 192 A HN 0.284 nan 8.150 nan 0.000 0.404 193 P HA 0.258 nan 4.420 nan 0.000 0.274 193 P C -0.559 176.720 177.300 -0.035 0.000 1.237 193 P CA -0.221 62.833 63.100 -0.078 0.000 0.793 193 P CB 0.552 32.200 31.700 -0.085 0.000 0.977 194 L N 2.523 123.645 121.223 -0.169 0.000 2.380 194 L HA 0.256 4.596 4.340 0.001 0.000 0.273 194 L C -1.750 175.078 176.870 -0.070 0.000 1.138 194 L CA -1.384 53.366 54.840 -0.149 0.000 0.832 194 L CB -0.774 41.084 42.059 -0.335 0.000 1.124 194 L HN 0.290 nan 8.230 nan 0.000 0.454 195 P HA 0.099 nan 4.420 nan 0.000 0.267 195 P C -0.099 177.159 177.300 -0.070 0.000 1.200 195 P CA -0.169 62.912 63.100 -0.031 0.000 0.772 195 P CB 0.414 32.128 31.700 0.023 0.000 0.855 196 R N 2.494 122.884 120.500 -0.183 0.000 4.306 196 R HA 0.125 4.466 4.340 0.001 0.000 0.266 196 R C 0.166 176.288 176.300 -0.298 0.000 1.624 196 R CA -0.077 55.727 56.100 -0.494 0.000 1.487 196 R CB -0.431 29.485 30.300 -0.641 0.000 1.441 196 R HN 0.563 nan 8.270 nan 0.000 0.750 197 Q N -0.508 119.373 119.800 0.135 0.000 2.738 197 Q HA 0.065 4.405 4.340 0.001 0.000 0.301 197 Q C -1.284 174.931 176.000 0.357 0.000 0.901 197 Q CA -0.996 55.003 55.803 0.327 0.000 0.756 197 Q CB 0.465 29.318 28.738 0.192 0.000 1.463 197 Q HN 0.256 nan 8.270 nan 0.000 0.432 198 W N 2.437 123.828 121.300 0.150 0.000 2.347 198 W HA 0.384 5.044 4.660 0.001 0.000 0.333 198 W C -1.607 174.957 176.519 0.075 0.000 1.383 198 W CA 0.448 57.820 57.345 0.046 0.000 1.283 198 W CB 0.732 30.225 29.460 0.055 0.000 1.253 198 W HN 0.430 nan 8.180 nan 0.000 0.563 199 V N 6.591 126.235 119.914 -0.450 0.000 2.638 199 V HA 0.176 4.296 4.120 0.001 0.000 0.306 199 V C -0.506 175.331 176.094 -0.429 0.000 1.052 199 V CA -0.831 61.320 62.300 -0.249 0.000 0.885 199 V CB 1.846 33.650 31.823 -0.032 0.000 0.999 199 V HN 0.557 nan 8.190 nan 0.000 0.424 200 N N 3.535 122.171 118.700 -0.107 0.000 2.710 200 N HA 0.376 5.116 4.740 0.001 0.000 0.244 200 N C -1.377 174.292 175.510 0.266 0.000 1.321 200 N CA -0.276 52.857 53.050 0.138 0.000 0.758 200 N CB 0.701 39.298 38.487 0.183 0.000 1.284 200 N HN 0.789 nan 8.380 nan 0.000 0.530 201 N N -0.337 118.445 118.700 0.137 0.000 2.287 201 N HA 0.628 5.368 4.740 0.001 0.000 0.289 201 N C -0.654 174.297 175.510 -0.932 0.000 1.066 201 N CA -0.804 52.104 53.050 -0.237 0.000 0.841 201 N CB 1.973 40.376 38.487 -0.140 0.000 1.599 201 N HN 0.328 nan 8.380 nan 0.000 0.476 202 G N 0.469 108.405 108.800 -1.441 0.000 2.412 202 G HA2 0.671 4.631 3.960 0.001 0.000 0.318 202 G HA3 0.671 4.631 3.960 0.001 0.000 0.318 202 G C -1.251 173.292 174.900 -0.596 0.000 1.146 202 G CA -0.160 44.155 45.100 -1.308 0.000 0.882 202 G HN 0.348 nan 8.290 nan 0.000 0.501 203 F N 0.173 119.986 119.950 -0.230 0.000 2.556 203 F HA 0.690 5.217 4.527 0.001 0.000 0.314 203 F C 0.524 176.286 175.800 -0.064 0.000 1.106 203 F CA -0.644 57.174 58.000 -0.304 0.000 0.911 203 F CB 2.471 40.882 39.000 -0.981 0.000 1.190 203 F HN 0.697 nan 8.300 nan 0.000 0.448 204 A N 0.836 123.750 122.820 0.157 0.000 2.344 204 A HA 0.745 5.065 4.320 0.001 0.000 0.307 204 A C 0.669 178.408 177.584 0.259 0.000 1.151 204 A CA -0.379 51.796 52.037 0.230 0.000 0.842 204 A CB 0.780 19.817 19.000 0.061 0.000 1.350 204 A HN 1.678 nan 8.150 nan 0.000 0.459 205 G N -2.022 106.939 108.800 0.268 0.000 2.160 205 G HA2 -0.218 3.742 3.960 0.001 0.000 0.251 205 G HA3 -0.218 3.742 3.960 0.001 0.000 0.251 205 G C -0.061 175.056 174.900 0.361 0.000 1.008 205 G CA 0.567 45.822 45.100 0.257 0.000 0.724 205 G HN 1.336 nan 8.290 nan 0.000 0.514 206 W N 1.569 122.994 121.300 0.208 0.000 2.202 206 W HA 0.538 5.198 4.660 0.001 0.000 0.332 206 W C 1.009 177.624 176.519 0.159 0.000 1.263 206 W CA -0.725 56.766 57.345 0.242 0.000 1.223 206 W CB 0.578 30.254 29.460 0.360 0.000 1.128 206 W HN 0.224 nan 8.180 nan 0.000 0.573 207 N N 2.551 121.214 118.700 -0.061 0.000 2.322 207 N HA 0.084 4.824 4.740 0.001 0.000 0.194 207 N C 1.163 176.276 175.510 -0.662 0.000 1.126 207 N CA 0.570 53.463 53.050 -0.262 0.000 0.845 207 N CB -0.108 38.313 38.487 -0.111 0.000 0.976 207 N HN 0.791 nan 8.380 nan 0.000 0.475 208 G N -0.349 107.497 108.800 -1.591 0.000 2.148 208 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 208 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 208 G C -0.487 173.679 174.900 -1.224 0.000 0.981 208 G CA 0.314 44.334 45.100 -1.800 0.000 0.670 208 G HN 0.542 nan 8.290 nan 0.000 0.528 209 Q N -0.542 118.786 119.800 -0.787 0.000 2.353 209 Q HA 0.763 5.103 4.340 0.001 0.000 0.268 209 Q C -0.169 175.960 176.000 0.214 0.000 1.045 209 Q CA -0.085 55.622 55.803 -0.160 0.000 0.811 209 Q CB 2.385 31.054 28.738 -0.114 0.000 1.305 209 Q HN 0.909 nan 8.270 nan 0.000 0.447 210 A N 2.086 125.026 122.820 0.201 0.000 2.566 210 A HA 0.822 5.142 4.320 0.001 0.000 0.292 210 A C -1.528 176.050 177.584 -0.009 0.000 1.112 210 A CA -0.704 51.400 52.037 0.112 0.000 0.707 210 A CB 2.033 21.053 19.000 0.033 0.000 1.302 210 A HN 0.684 nan 8.150 nan 0.000 0.409 211 R N 0.719 121.173 120.500 -0.077 0.000 2.575 211 R HA 0.711 5.051 4.340 0.001 0.000 0.293 211 R C -2.062 174.141 176.300 -0.162 0.000 0.983 211 R CA -0.506 55.540 56.100 -0.090 0.000 0.887 211 R CB 1.113 31.378 30.300 -0.058 0.000 1.184 211 R HN 0.630 nan 8.270 nan 0.000 0.445 212 I N 3.512 123.976 120.570 -0.176 0.000 2.411 212 I HA 0.268 4.439 4.170 0.001 0.000 0.284 212 I C -0.454 175.566 176.117 -0.162 0.000 1.012 212 I CA -0.413 60.757 61.300 -0.217 0.000 1.119 212 I CB 1.960 39.738 38.000 -0.370 0.000 1.261 212 I HN 0.475 nan 8.210 nan 0.000 0.448 213 E N 6.202 126.302 120.200 -0.167 0.000 2.175 213 E HA 0.370 4.720 4.350 0.001 0.000 0.278 213 E C -0.834 175.623 176.600 -0.239 0.000 0.969 213 E CA -0.767 55.526 56.400 -0.178 0.000 0.796 213 E CB 1.456 31.078 29.700 -0.129 0.000 1.104 213 E HN 0.387 nan 8.360 nan 0.000 0.395 214 Q N 3.360 122.921 119.800 -0.398 0.000 2.700 214 Q HA 0.190 4.531 4.340 0.001 0.000 0.249 214 Q C -2.121 173.684 176.000 -0.325 0.000 1.033 214 Q CA -1.773 53.773 55.803 -0.428 0.000 0.804 214 Q CB 1.446 29.727 28.738 -0.763 0.000 1.164 214 Q HN 0.383 nan 8.270 nan 0.000 0.500 215 P HA -0.165 nan 4.420 nan 0.000 0.221 215 P C 1.282 178.557 177.300 -0.042 0.000 1.150 215 P CA 0.970 64.018 63.100 -0.087 0.000 0.800 215 P CB 0.464 32.126 31.700 -0.063 0.000 0.787 216 Q N -0.060 119.715 119.800 -0.041 0.000 2.170 216 Q HA -0.192 4.148 4.340 0.001 0.000 0.203 216 Q C 1.528 177.551 176.000 0.039 0.000 0.976 216 Q CA 1.377 57.179 55.803 -0.000 0.000 0.858 216 Q CB -0.103 28.638 28.738 0.004 0.000 0.907 216 Q HN 0.035 nan 8.270 nan 0.000 0.433 217 E N -1.208 119.016 120.200 0.040 0.000 2.447 217 E HA 0.121 4.472 4.350 0.001 0.000 0.195 217 E C 0.597 177.357 176.600 0.266 0.000 1.028 217 E CA 0.713 57.213 56.400 0.167 0.000 0.876 217 E CB 0.596 30.439 29.700 0.237 0.000 0.885 217 E HN 0.510 nan 8.360 nan 0.000 0.500 218 G N 0.220 109.108 108.800 0.148 0.000 2.137 218 G HA2 -0.295 3.666 3.960 0.001 0.000 0.237 218 G HA3 -0.295 3.666 3.960 0.001 0.000 0.237 218 G C -0.137 174.998 174.900 0.391 0.000 1.002 218 G CA 0.729 45.972 45.100 0.237 0.000 0.702 218 G HN 0.326 nan 8.290 nan 0.000 0.515 219 Y N -2.281 118.113 120.300 0.157 0.000 2.638 219 Y HA 0.882 5.432 4.550 0.001 0.000 0.339 219 Y C -0.172 175.729 175.900 0.001 0.000 1.084 219 Y CA -1.489 56.644 58.100 0.055 0.000 1.068 219 Y CB 1.037 39.431 38.460 -0.110 0.000 1.294 219 Y HN 0.972 nan 8.280 nan 0.000 0.480 220 A N 1.697 124.595 122.820 0.131 0.000 2.454 220 A HA 0.803 5.123 4.320 0.001 0.000 0.302 220 A C -1.675 175.998 177.584 0.148 0.000 1.079 220 A CA -0.930 51.134 52.037 0.044 0.000 0.731 220 A CB 1.190 20.186 19.000 -0.007 0.000 1.299 220 A HN 0.748 nan 8.150 nan 0.000 0.413 221 I N 2.701 123.328 120.570 0.096 0.000 2.378 221 I HA 0.358 4.528 4.170 0.001 0.000 0.291 221 I C -0.512 175.613 176.117 0.014 0.000 0.992 221 I CA -0.480 60.870 61.300 0.084 0.000 1.154 221 I CB 1.263 39.348 38.000 0.143 0.000 1.315 221 I HN 0.435 nan 8.210 nan 0.000 0.448 225 T N -1.075 113.397 114.554 -0.137 0.000 2.887 225 T HA 0.752 5.102 4.350 0.001 0.000 0.288 225 T C -0.474 174.180 174.700 -0.076 0.000 1.021 225 T CA -0.681 61.367 62.100 -0.086 0.000 1.000 225 T CB 1.916 70.739 68.868 -0.076 0.000 1.034 225 T HN 0.253 nan 8.240 nan 0.000 0.467 226 T N 3.801 118.342 114.554 -0.021 0.000 3.031 226 T HA 0.543 4.893 4.350 0.001 0.000 0.305 226 T C -2.808 171.907 174.700 0.025 0.000 0.985 226 T CA -0.927 61.165 62.100 -0.013 0.000 1.008 226 T CB 1.573 70.431 68.868 -0.017 0.000 1.005 226 T HN 0.512 nan 8.240 nan 0.000 0.444 227 P HA 0.277 nan 4.420 nan 0.000 0.271 227 P C -2.764 174.524 177.300 -0.021 0.000 1.233 227 P CA -1.632 61.468 63.100 0.001 0.000 0.789 227 P CB -0.632 31.077 31.700 0.014 0.000 0.951 228 P HA 0.097 nan 4.420 nan 0.000 0.265 228 P C -0.365 176.873 177.300 -0.104 0.000 1.222 228 P CA 0.391 63.406 63.100 -0.142 0.000 0.767 228 P CB -0.151 31.461 31.700 -0.147 0.000 0.801 229 A N 7.284 130.022 122.820 -0.136 0.000 2.511 229 A HA 0.224 4.545 4.320 0.001 0.000 0.242 229 A C -1.163 176.523 177.584 0.170 0.000 1.069 229 A CA -0.668 51.408 52.037 0.066 0.000 0.763 229 A CB -0.375 18.775 19.000 0.250 0.000 1.001 229 A HN 0.426 nan 8.150 nan 0.000 0.498 230 P HA 0.104 nan 4.420 nan 0.000 0.239 230 P C 0.234 177.838 177.300 0.507 0.000 1.188 230 P CA 0.458 63.754 63.100 0.327 0.000 0.794 230 P CB 0.030 31.868 31.700 0.230 0.000 0.937 231 C N 0.757 120.404 119.300 0.578 0.000 2.888 231 C HA 0.751 5.211 4.460 0.001 0.000 0.308 231 C C -1.544 173.721 174.990 0.458 0.000 1.213 231 C CA -0.772 58.533 59.018 0.478 0.000 1.461 231 C CB 0.447 28.392 27.740 0.343 0.000 1.934 231 C HN 0.305 nan 8.230 nan 0.000 0.474 232 Y N 1.866 122.223 120.300 0.095 0.000 2.512 232 Y HA 0.848 5.399 4.550 0.001 0.000 0.348 232 Y C -1.379 174.627 175.900 0.177 0.000 0.990 232 Y CA -1.543 56.500 58.100 -0.096 0.000 1.033 232 Y CB 0.737 38.746 38.460 -0.751 0.000 1.259 232 Y HN 0.574 nan 8.280 nan 0.000 0.461 233 F N 3.068 123.121 119.950 0.171 0.000 2.458 233 F HA 0.626 5.153 4.527 0.000 0.000 0.330 233 F C -0.395 175.557 175.800 0.252 0.000 1.082 233 F CA -1.092 57.031 58.000 0.206 0.000 0.995 233 F CB 1.476 40.525 39.000 0.081 0.000 1.170 233 F HN 0.370 nan 8.300 nan 0.000 0.478 234 I N 3.600 124.436 120.570 0.444 0.000 2.441 234 I HA 0.272 4.442 4.170 0.001 0.000 0.295 234 I C -1.086 175.222 176.117 0.318 0.000 0.994 234 I CA -0.725 60.769 61.300 0.323 0.000 1.144 234 I CB 1.519 39.686 38.000 0.278 0.000 1.314 234 I HN 0.349 nan 8.210 nan 0.000 0.445 235 F N 6.946 126.925 119.950 0.047 0.000 2.518 235 F HA 0.645 5.172 4.527 0.000 0.000 0.323 235 F C -1.042 174.726 175.800 -0.053 0.000 1.129 235 F CA -0.814 57.130 58.000 -0.094 0.000 0.920 235 F CB 1.510 40.426 39.000 -0.140 0.000 1.160 235 F HN 0.070 nan 8.300 nan 0.000 0.440 236 V N 5.355 124.717 119.914 -0.919 0.000 2.531 236 V HA 0.449 4.569 4.120 0.001 0.000 0.301 236 V C -0.058 175.232 176.094 -1.341 0.000 1.034 236 V CA -0.620 61.205 62.300 -0.792 0.000 0.865 236 V CB 1.442 33.141 31.823 -0.206 0.000 0.995 236 V HN 0.879 nan 8.190 nan 0.000 0.424 237 S N 2.432 117.237 115.700 -1.492 0.000 2.607 237 S HA 0.464 4.935 4.470 0.001 0.000 0.272 237 S C -0.848 173.442 174.600 -0.516 0.000 1.166 237 S CA -0.342 57.094 58.200 -1.274 0.000 1.021 237 S CB 1.126 63.397 63.200 -1.549 0.000 1.113 237 S HN 0.917 nan 8.310 nan 0.000 0.531 238 D N -0.952 119.366 120.400 -0.135 0.000 2.947 238 D HA 0.369 5.009 4.640 0.001 0.000 0.224 238 D C -2.239 174.170 176.300 0.181 0.000 1.230 238 D CA -1.632 52.451 54.000 0.138 0.000 0.871 238 D CB 2.076 43.084 40.800 0.346 0.000 1.671 238 D HN 0.057 nan 8.370 nan 0.000 0.507 239 P HA -0.081 nan 4.420 nan 0.000 0.216 239 P C 1.002 178.410 177.300 0.180 0.000 1.150 239 P CA 1.313 64.519 63.100 0.178 0.000 0.837 239 P CB 0.227 32.025 31.700 0.164 0.000 0.786 240 A N -1.712 121.220 122.820 0.187 0.000 2.125 240 A HA -0.152 4.168 4.320 0.001 0.000 0.219 240 A C 1.831 179.533 177.584 0.197 0.000 1.156 240 A CA 1.169 53.303 52.037 0.163 0.000 0.671 240 A CB -1.510 17.574 19.000 0.141 0.000 0.794 240 A HN 0.274 nan 8.150 nan 0.000 0.459 241 F N -0.601 119.388 119.950 0.064 0.000 2.720 241 F HA 0.336 4.864 4.527 0.000 0.000 0.301 241 F C -0.372 175.477 175.800 0.081 0.000 1.103 241 F CA 0.069 58.106 58.000 0.061 0.000 1.291 241 F CB 0.780 39.799 39.000 0.031 0.000 1.086 241 F HN 0.142 nan 8.300 nan 0.000 0.592 242 D N 0.821 121.370 120.400 0.249 0.000 2.319 242 D HA 0.202 4.842 4.640 0.001 0.000 0.237 242 D C 0.844 177.239 176.300 0.159 0.000 1.353 242 D CA 0.572 54.663 54.000 0.151 0.000 0.992 242 D CB 1.231 42.213 40.800 0.303 0.000 1.368 242 D HN 0.106 nan 8.370 nan 0.000 0.564 243 K N 1.637 122.091 120.400 0.090 0.000 2.152 243 K HA -0.037 4.283 4.320 0.001 0.000 0.206 243 K C 1.889 178.551 176.600 0.104 0.000 1.048 243 K CA 1.711 58.051 56.287 0.089 0.000 0.933 243 K CB -1.015 31.517 32.500 0.054 0.000 0.721 243 K HN 0.499 nan 8.250 nan 0.000 0.447 244 G N -0.964 107.907 108.800 0.118 0.000 2.470 244 G HA2 -0.068 3.893 3.960 0.001 0.000 0.220 244 G HA3 -0.068 3.893 3.960 0.001 0.000 0.220 244 G C 0.671 175.666 174.900 0.158 0.000 1.121 244 G CA 0.497 45.675 45.100 0.129 0.000 0.766 244 G HN 0.625 nan 8.290 nan 0.000 0.553 245 Y N 1.003 121.319 120.300 0.026 0.000 2.402 245 Y HA 0.416 4.966 4.550 0.001 0.000 0.333 245 Y C 0.480 176.294 175.900 -0.142 0.000 1.076 245 Y CA -0.860 57.199 58.100 -0.069 0.000 1.299 245 Y CB 1.208 39.580 38.460 -0.146 0.000 1.197 245 Y HN 0.044 nan 8.280 nan 0.000 0.517 246 A N 6.333 128.784 122.820 -0.615 0.000 2.795 246 A HA 0.397 4.717 4.320 0.001 0.000 0.282 246 A C -0.383 176.909 177.584 -0.487 0.000 0.964 246 A CA -0.547 51.250 52.037 -0.400 0.000 1.045 246 A CB -1.210 17.726 19.000 -0.107 0.000 1.174 246 A HN 0.850 nan 8.150 nan 0.000 0.493 247 F N 0.141 119.369 119.950 -1.204 0.000 3.067 247 F HA -0.270 4.258 4.527 0.000 0.000 0.279 247 F C 0.701 176.233 175.800 -0.447 0.000 0.945 247 F CA 1.158 58.696 58.000 -0.769 0.000 0.948 247 F CB -1.735 37.094 39.000 -0.285 0.000 0.898 247 F HN 0.585 nan 8.300 nan 0.000 0.746 248 D N -0.188 119.945 120.400 -0.444 0.000 2.379 248 D HA 0.212 4.853 4.640 0.001 0.000 0.208 248 D C 0.340 176.766 176.300 0.210 0.000 1.065 248 D CA 0.364 54.341 54.000 -0.038 0.000 0.848 248 D CB -0.070 40.742 40.800 0.020 0.000 0.949 248 D HN 0.312 nan 8.370 nan 0.000 0.509 249 F N -0.064 120.020 119.950 0.224 0.000 2.662 249 F HA 0.726 5.254 4.527 0.001 0.000 0.312 249 F C -1.602 174.464 175.800 0.444 0.000 1.113 249 F CA -2.119 56.080 58.000 0.332 0.000 0.951 249 F CB 1.047 40.238 39.000 0.317 0.000 1.344 249 F HN -0.188 nan 8.300 nan 0.000 0.462 250 F N -0.522 119.699 119.950 0.453 0.000 2.664 250 F HA 0.867 5.394 4.527 0.000 0.000 0.317 250 F C -1.755 174.244 175.800 0.332 0.000 1.108 250 F CA -1.851 56.308 58.000 0.265 0.000 0.957 250 F CB 1.226 40.261 39.000 0.058 0.000 1.365 250 F HN 0.755 nan 8.300 nan 0.000 0.475 251 C N 2.053 121.407 119.300 0.091 0.000 2.507 251 C HA 0.779 5.240 4.460 0.001 0.000 0.319 251 C C -0.607 174.369 174.990 -0.023 0.000 1.208 251 C CA -0.911 57.989 59.018 -0.196 0.000 1.619 251 C CB 1.090 28.572 27.740 -0.430 0.000 2.230 251 C HN 0.944 nan 8.230 nan 0.000 0.492 252 L N 2.748 123.945 121.223 -0.042 0.000 2.372 252 L HA 0.482 4.822 4.340 0.001 0.000 0.273 252 L C -0.729 176.121 176.870 -0.033 0.000 0.989 252 L CA 0.093 54.937 54.840 0.005 0.000 0.841 252 L CB 0.761 42.787 42.059 -0.055 0.000 1.225 252 L HN 0.776 nan 8.230 nan 0.000 0.414 253 E N 7.080 127.262 120.200 -0.029 0.000 2.102 253 E HA 0.367 4.717 4.350 0.001 0.000 0.263 253 E C -2.417 174.245 176.600 0.104 0.000 0.894 253 E CA -1.856 54.511 56.400 -0.056 0.000 0.746 253 E CB 1.164 30.754 29.700 -0.183 0.000 1.129 253 E HN 0.398 nan 8.360 nan 0.000 0.416 257 H N -0.107 119.028 119.070 0.108 0.000 2.966 257 H HA 0.928 5.484 4.556 0.001 0.000 0.330 257 H C -0.395 174.992 175.328 0.098 0.000 1.292 257 H CA -0.682 55.409 56.048 0.072 0.000 1.127 257 H CB 0.856 30.611 29.762 -0.011 0.000 1.863 257 H HN 0.380 nan 8.280 nan 0.000 0.543 258 A N 1.040 123.934 122.820 0.123 0.000 2.279 258 A HA 0.498 4.818 4.320 0.001 0.000 0.303 258 A C -2.394 175.139 177.584 -0.085 0.000 1.108 258 A CA -1.852 50.182 52.037 -0.005 0.000 0.830 258 A CB -0.258 18.780 19.000 0.064 0.000 1.106 258 A HN 0.697 nan 8.150 nan 0.000 0.493 259 P HA 0.110 nan 4.420 nan 0.000 0.268 259 P C -0.682 176.466 177.300 -0.253 0.000 1.204 259 P CA 0.629 63.597 63.100 -0.219 0.000 0.768 259 P CB 0.501 32.062 31.700 -0.232 0.000 0.842 260 D N 0.890 121.210 120.400 -0.133 0.000 3.041 260 D HA -0.135 4.505 4.640 0.001 0.000 0.220 260 D C 0.641 176.866 176.300 -0.125 0.000 1.157 260 D CA 0.906 54.811 54.000 -0.158 0.000 0.876 260 D CB -1.497 39.277 40.800 -0.043 0.000 1.107 260 D HN 0.402 nan 8.370 nan 0.000 0.422 261 D N -1.164 119.187 120.400 -0.082 0.000 2.218 261 D HA -0.108 4.533 4.640 0.001 0.000 0.204 261 D C 1.659 177.845 176.300 -0.190 0.000 0.976 261 D CA 0.913 54.857 54.000 -0.094 0.000 0.853 261 D CB -0.140 40.615 40.800 -0.074 0.000 0.939 261 D HN 0.573 nan 8.370 nan 0.000 0.481 262 H N -0.879 117.932 119.070 -0.432 0.000 2.489 262 H HA -0.076 4.480 4.556 0.001 0.000 0.295 262 H C 1.284 176.506 175.328 -0.175 0.000 1.082 262 H CA 1.136 56.900 56.048 -0.474 0.000 1.295 262 H CB 0.082 29.339 29.762 -0.841 0.000 1.380 262 H HN 0.315 nan 8.280 nan 0.000 0.548 263 H N -0.481 118.651 119.070 0.104 0.000 2.539 263 H HA 0.244 4.801 4.556 0.001 0.000 0.269 263 H C 0.620 176.000 175.328 0.087 0.000 0.980 263 H CA 0.090 56.204 56.048 0.110 0.000 1.152 263 H CB 0.437 30.249 29.762 0.083 0.000 1.407 263 H HN 0.246 nan 8.280 nan 0.000 0.564 264 R N 1.068 121.662 120.500 0.156 0.000 2.596 264 R HA 0.292 4.633 4.340 0.001 0.000 0.267 264 R C -2.437 173.927 176.300 0.106 0.000 1.026 264 R CA -1.818 54.351 56.100 0.114 0.000 1.087 264 R CB 0.141 30.489 30.300 0.080 0.000 1.132 264 R HN -0.042 nan 8.270 nan 0.000 0.531 265 P HA -0.054 nan 4.420 nan 0.000 0.263 265 P C -0.739 176.602 177.300 0.069 0.000 1.195 265 P CA 0.572 63.706 63.100 0.057 0.000 0.762 265 P CB 0.308 32.030 31.700 0.038 0.000 0.799 266 E N 2.172 122.406 120.200 0.056 0.000 2.722 266 E HA -0.285 4.065 4.350 0.001 0.000 0.265 266 E C 0.901 177.666 176.600 0.276 0.000 1.081 266 E CA 0.712 57.170 56.400 0.097 0.000 0.781 266 E CB -2.178 27.559 29.700 0.061 0.000 1.372 266 E HN 0.948 nan 8.360 nan 0.000 0.423 267 G N -1.066 107.903 108.800 0.283 0.000 2.153 267 G HA2 -0.227 3.734 3.960 0.001 0.000 0.252 267 G HA3 -0.227 3.734 3.960 0.001 0.000 0.252 267 G C 0.976 175.880 174.900 0.007 0.000 0.994 267 G CA 0.851 46.038 45.100 0.145 0.000 0.698 267 G HN 1.339 nan 8.290 nan 0.000 0.521 268 G N 0.171 109.003 108.800 0.053 0.000 2.665 268 G HA2 -0.406 3.554 3.960 0.001 0.000 0.326 268 G HA3 -0.406 3.554 3.960 0.001 0.000 0.326 268 G C 0.708 175.636 174.900 0.047 0.000 1.231 268 G CA 1.103 46.231 45.100 0.047 0.000 0.992 268 G HN 0.787 nan 8.290 nan 0.000 0.549 269 D N 1.111 121.544 120.400 0.055 0.000 2.349 269 D HA 0.278 4.919 4.640 0.001 0.000 0.214 269 D C 1.415 177.738 176.300 0.039 0.000 1.063 269 D CA -0.035 54.010 54.000 0.075 0.000 0.847 269 D CB -0.016 40.860 40.800 0.125 0.000 0.933 269 D HN 0.370 nan 8.370 nan 0.000 0.513 270 L N 0.646 121.824 121.223 -0.075 0.000 2.482 270 L HA 0.136 4.476 4.340 0.001 0.000 0.273 270 L C 0.589 177.401 176.870 -0.096 0.000 1.228 270 L CA 0.148 54.868 54.840 -0.201 0.000 0.827 270 L CB 0.691 42.451 42.059 -0.498 0.000 1.099 270 L HN -0.208 nan 8.230 nan 0.000 0.494 271 I N 1.724 122.251 120.570 -0.072 0.000 2.339 271 I HA 0.316 4.486 4.170 0.001 0.000 0.290 271 I C 0.228 176.346 176.117 0.001 0.000 0.994 271 I CA -0.404 60.893 61.300 -0.005 0.000 1.191 271 I CB 1.627 39.634 38.000 0.012 0.000 1.343 271 I HN 0.615 nan 8.210 nan 0.000 0.458 272 A N 8.309 131.156 122.820 0.045 0.000 2.395 272 A HA 0.518 4.838 4.320 0.001 0.000 0.286 272 A C -0.330 177.306 177.584 0.087 0.000 1.193 272 A CA -0.086 52.008 52.037 0.096 0.000 0.852 272 A CB -0.233 18.959 19.000 0.320 0.000 1.118 272 A HN 0.693 nan 8.150 nan 0.000 0.524 273 L N 3.078 124.348 121.223 0.078 0.000 2.280 273 L HA 0.531 4.872 4.340 0.001 0.000 0.287 273 L C 0.822 177.722 176.870 0.051 0.000 1.023 273 L CA -0.462 54.367 54.840 -0.018 0.000 0.819 273 L CB 1.474 43.353 42.059 -0.300 0.000 1.212 273 L HN 0.784 nan 8.230 nan 0.000 0.420 274 A N 5.596 128.445 122.820 0.049 0.000 2.366 274 A HA 0.498 4.818 4.320 0.001 0.000 0.249 274 A C -2.304 175.302 177.584 0.037 0.000 1.084 274 A CA -1.179 50.898 52.037 0.066 0.000 0.794 274 A CB -0.357 18.678 19.000 0.059 0.000 1.034 274 A HN 0.451 nan 8.150 nan 0.000 0.491 275 P HA 0.174 nan 4.420 nan 0.000 0.261 275 P C 0.991 178.303 177.300 0.019 0.000 1.173 275 P CA 2.134 65.260 63.100 0.044 0.000 0.760 275 P CB 0.394 32.124 31.700 0.049 0.000 0.783 276 G N 1.849 110.652 108.800 0.006 0.000 2.199 276 G HA2 -0.237 3.723 3.960 0.001 0.000 0.254 276 G HA3 -0.237 3.723 3.960 0.001 0.000 0.254 276 G C 0.024 174.907 174.900 -0.028 0.000 0.982 276 G CA -0.175 44.921 45.100 -0.006 0.000 0.632 276 G HN 0.559 nan 8.290 nan 0.000 0.529 277 E N 0.397 120.568 120.200 -0.049 0.000 2.283 277 E HA 0.661 5.011 4.350 0.001 0.000 0.267 277 E C -0.250 176.269 176.600 -0.135 0.000 1.045 277 E CA -0.099 56.259 56.400 -0.071 0.000 0.884 277 E CB 1.396 31.062 29.700 -0.056 0.000 1.106 277 E HN 0.239 nan 8.360 nan 0.000 0.408 278 S N 0.280 115.911 115.700 -0.115 0.000 2.632 278 S HA 0.609 5.079 4.470 0.001 0.000 0.289 278 S C -0.666 173.865 174.600 -0.114 0.000 1.115 278 S CA -0.788 57.331 58.200 -0.135 0.000 0.889 278 S CB 2.173 65.327 63.200 -0.077 0.000 1.116 278 S HN 0.482 nan 8.310 nan 0.000 0.486 279 T N 0.808 115.291 114.554 -0.118 0.000 2.900 279 T HA 0.718 5.068 4.350 0.001 0.000 0.303 279 T C -1.452 173.225 174.700 -0.038 0.000 1.142 279 T CA -0.254 61.806 62.100 -0.066 0.000 1.007 279 T CB 1.694 70.526 68.868 -0.061 0.000 1.156 279 T HN 0.571 nan 8.240 nan 0.000 0.490 280 T N 2.019 116.569 114.554 -0.007 0.000 2.900 280 T HA 0.739 5.090 4.350 0.001 0.000 0.295 280 T C -1.102 173.625 174.700 0.045 0.000 1.044 280 T CA -0.697 61.414 62.100 0.019 0.000 0.995 280 T CB 1.599 70.481 68.868 0.023 0.000 1.072 280 T HN 0.680 nan 8.240 nan 0.000 0.473 281 S N 1.342 117.092 115.700 0.085 0.000 2.569 281 S HA 0.737 5.207 4.470 0.001 0.000 0.280 281 S C -1.287 173.482 174.600 0.283 0.000 1.111 281 S CA -0.656 57.637 58.200 0.154 0.000 0.887 281 S CB 2.230 65.507 63.200 0.128 0.000 1.095 281 S HN 0.829 nan 8.310 nan 0.000 0.476 285 L N 2.240 123.416 121.223 -0.078 0.000 2.343 285 L HA 0.657 4.997 4.340 0.001 0.000 0.278 285 L C 0.031 176.944 176.870 0.072 0.000 0.996 285 L CA -0.613 54.247 54.840 0.033 0.000 0.831 285 L CB 1.808 43.933 42.059 0.111 0.000 1.232 285 L HN 0.796 nan 8.230 nan 0.000 0.413 286 R N 2.697 123.225 120.500 0.048 0.000 2.445 286 R HA 0.631 4.972 4.340 0.001 0.000 0.308 286 R C -1.359 174.943 176.300 0.002 0.000 0.961 286 R CA -0.508 55.604 56.100 0.019 0.000 0.862 286 R CB 2.300 32.594 30.300 -0.010 0.000 1.144 286 R HN 0.411 nan 8.270 nan 0.000 0.447 287 V N 4.799 124.680 119.914 -0.055 0.000 2.439 287 V HA 0.410 4.530 4.120 0.001 0.000 0.282 287 V C -0.792 175.192 176.094 -0.183 0.000 1.039 287 V CA -0.049 62.169 62.300 -0.136 0.000 0.913 287 V CB 1.402 33.042 31.823 -0.306 0.000 0.983 287 V HN 1.001 nan 8.190 nan 0.000 0.460 288 E N 4.843 124.954 120.200 -0.148 0.000 2.393 288 E HA 0.402 4.752 4.350 0.001 0.000 0.273 288 E C -1.441 175.087 176.600 -0.120 0.000 0.918 288 E CA -1.071 55.236 56.400 -0.156 0.000 0.773 288 E CB 1.186 30.869 29.700 -0.027 0.000 1.275 288 E HN 0.618 nan 8.360 nan 0.000 0.451 289 W N 1.576 122.914 121.300 0.064 0.000 2.170 289 W HA 0.287 4.948 4.660 0.000 0.000 0.336 289 W C 0.319 176.867 176.519 0.049 0.000 1.283 289 W CA -0.751 56.636 57.345 0.070 0.000 1.224 289 W CB 0.537 30.024 29.460 0.045 0.000 1.132 289 W HN 0.288 nan 8.180 nan 0.000 0.571 290 L N 0.000 121.425 121.223 0.337 0.000 2.949 290 L HA 0.000 4.340 4.340 0.001 0.000 0.249 290 L CA 0.000 54.945 54.840 0.175 0.000 0.813 290 L CB 0.000 42.123 42.059 0.106 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502