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 2pb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GMSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 V N 1.046 120.937 119.914 -0.039 0.000 3.078 2 V HA 0.810 4.930 4.120 0.000 0.000 0.311 2 V C -2.077 173.922 176.094 -0.159 0.000 1.138 2 V CA -0.748 61.491 62.300 -0.102 0.000 1.007 2 V CB 3.085 34.785 31.823 -0.205 0.000 1.045 2 V HN 0.397 nan 8.190 nan 0.000 0.432 3 L N 4.792 125.917 121.223 -0.165 0.000 2.333 3 L HA 0.670 5.010 4.340 0.000 0.000 0.280 3 L C -1.709 175.057 176.870 -0.173 0.000 1.004 3 L CA -0.119 54.630 54.840 -0.153 0.000 0.820 3 L CB 1.486 43.468 42.059 -0.130 0.000 1.247 3 L HN 0.641 nan 8.230 nan 0.000 0.416 4 Y N 4.909 125.221 120.300 0.019 0.000 2.335 4 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 4 Y C -0.702 175.195 175.900 -0.005 0.000 0.977 4 Y CA -0.309 57.838 58.100 0.079 0.000 1.114 4 Y CB 1.326 39.821 38.460 0.058 0.000 1.182 4 Y HN 0.420 nan 8.280 nan 0.000 0.463 5 F N 4.784 124.905 119.950 0.285 0.000 2.390 5 F HA 0.460 4.987 4.527 0.000 0.000 0.361 5 F C -0.089 175.763 175.800 0.087 0.000 1.124 5 F CA -0.454 57.659 58.000 0.189 0.000 1.149 5 F CB 0.417 39.492 39.000 0.124 0.000 1.160 5 F HN 0.220 nan 8.300 nan 0.000 0.501 6 I N 3.202 123.858 120.570 0.142 0.000 2.389 6 I HA 0.388 4.558 4.170 0.000 0.000 0.288 6 I C 0.561 176.667 176.117 -0.018 0.000 0.999 6 I CA -0.751 60.579 61.300 0.049 0.000 1.129 6 I CB 1.552 39.559 38.000 0.011 0.000 1.288 6 I HN 0.624 nan 8.210 nan 0.000 0.444 7 G N 5.570 114.370 108.800 0.001 0.000 2.432 7 G HA2 0.432 4.392 3.960 0.000 0.000 0.257 7 G HA3 0.432 4.392 3.960 0.000 0.000 0.257 7 G C 0.477 175.373 174.900 -0.007 0.000 1.238 7 G CA -0.383 44.711 45.100 -0.011 0.000 0.838 7 G HN 0.690 nan 8.290 nan 0.000 0.547 8 L N 1.612 122.826 121.223 -0.015 0.000 2.616 8 L HA 0.320 4.660 4.340 0.000 0.000 0.229 8 L C 1.544 178.439 176.870 0.042 0.000 1.110 8 L CA 0.646 55.496 54.840 0.016 0.000 0.884 8 L CB -0.556 41.522 42.059 0.032 0.000 1.115 8 L HN 0.983 nan 8.230 nan 0.000 0.481 9 G N -0.035 108.793 108.800 0.047 0.000 2.627 9 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 9 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 9 G C 0.141 175.091 174.900 0.083 0.000 1.331 9 G CA -0.259 44.881 45.100 0.067 0.000 0.891 9 G HN -0.010 nan 8.290 nan 0.000 0.539 10 L N -1.724 119.562 121.223 0.105 0.000 2.102 10 L HA 0.208 4.548 4.340 0.000 0.000 0.202 10 L C 2.325 179.311 176.870 0.194 0.000 1.076 10 L CA 1.848 56.767 54.840 0.131 0.000 0.761 10 L CB -0.219 41.911 42.059 0.119 0.000 0.921 10 L HN 0.600 nan 8.230 nan 0.000 0.444 11 Y N 0.022 120.339 120.300 0.028 0.000 2.678 11 Y HA 0.108 4.658 4.550 0.000 0.000 0.274 11 Y C 0.353 176.262 175.900 0.015 0.000 1.114 11 Y CA -0.275 57.837 58.100 0.019 0.000 1.274 11 Y CB 0.435 38.904 38.460 0.016 0.000 1.438 11 Y HN 0.314 nan 8.280 nan 0.000 0.493 12 D N -1.187 119.226 120.400 0.022 0.000 2.687 12 D HA 0.129 4.769 4.640 0.000 0.000 0.264 12 D C 0.736 177.031 176.300 -0.007 0.000 1.091 12 D CA -0.143 53.802 54.000 -0.091 0.000 1.123 12 D CB 0.104 40.867 40.800 -0.063 0.000 1.407 12 D HN 0.096 nan 8.370 nan 0.000 0.591 13 E N 0.354 120.542 120.200 -0.021 0.000 2.265 13 E HA -0.226 4.124 4.350 0.000 0.000 0.196 13 E C 1.101 177.712 176.600 0.018 0.000 0.996 13 E CA 0.900 57.302 56.400 0.004 0.000 0.832 13 E CB -0.268 29.427 29.700 -0.008 0.000 0.756 13 E HN 0.485 nan 8.360 nan 0.000 0.491 14 R N 0.547 121.062 120.500 0.026 0.000 2.313 14 R HA 0.031 4.371 4.340 0.000 0.000 0.199 14 R C 0.603 176.928 176.300 0.041 0.000 0.958 14 R CA 0.607 56.726 56.100 0.031 0.000 1.047 14 R CB 0.153 30.474 30.300 0.035 0.000 0.955 14 R HN 0.142 nan 8.270 nan 0.000 0.481 15 D N 0.841 121.272 120.400 0.053 0.000 2.349 15 D HA -0.001 4.640 4.640 0.000 0.000 0.224 15 D C 0.713 177.041 176.300 0.047 0.000 1.029 15 D CA 0.303 54.338 54.000 0.059 0.000 0.879 15 D CB 0.236 41.085 40.800 0.082 0.000 0.906 15 D HN 0.243 nan 8.370 nan 0.000 0.528 16 I N 1.662 122.253 120.570 0.035 0.000 2.638 16 I HA -0.007 4.163 4.170 0.000 0.000 0.286 16 I C 0.747 176.878 176.117 0.023 0.000 1.088 16 I CA -0.288 61.027 61.300 0.026 0.000 1.397 16 I CB 0.915 38.923 38.000 0.013 0.000 1.414 16 I HN -0.084 nan 8.210 nan 0.000 0.566 17 T N 3.228 117.796 114.554 0.023 0.000 2.828 17 T HA 0.159 4.509 4.350 0.000 0.000 0.290 17 T C 1.208 175.911 174.700 0.005 0.000 1.019 17 T CA -0.792 61.321 62.100 0.022 0.000 1.031 17 T CB 1.517 70.405 68.868 0.034 0.000 1.001 17 T HN 0.436 nan 8.240 nan 0.000 0.531 18 V N 1.555 121.472 119.914 0.004 0.000 2.332 18 V HA -0.153 3.967 4.120 0.000 0.000 0.248 18 V C 2.846 178.927 176.094 -0.021 0.000 1.055 18 V CA 2.251 64.546 62.300 -0.007 0.000 1.038 18 V CB -0.937 30.884 31.823 -0.003 0.000 0.651 18 V HN 1.030 nan 8.190 nan 0.000 0.450 19 K N 0.250 120.640 120.400 -0.017 0.000 2.009 19 K HA -0.182 4.138 4.320 0.000 0.000 0.210 19 K C 2.179 178.738 176.600 -0.069 0.000 1.049 19 K CA 1.876 58.142 56.287 -0.035 0.000 0.929 19 K CB -0.704 31.790 32.500 -0.011 0.000 0.714 19 K HN 0.481 nan 8.250 nan 0.000 0.440 20 G N 1.461 110.231 108.800 -0.050 0.000 2.440 20 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 20 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 20 G C 1.407 176.259 174.900 -0.080 0.000 1.154 20 G CA 0.888 45.947 45.100 -0.069 0.000 0.767 20 G HN 0.313 nan 8.290 nan 0.000 0.552 21 L N 0.751 121.942 121.223 -0.054 0.000 2.005 21 L HA 0.040 4.380 4.340 0.000 0.000 0.207 21 L C 2.702 179.531 176.870 -0.069 0.000 1.072 21 L CA 2.097 56.907 54.840 -0.050 0.000 0.744 21 L CB -0.743 41.297 42.059 -0.030 0.000 0.895 21 L HN 0.373 nan 8.230 nan 0.000 0.433 22 E N -0.393 119.764 120.200 -0.072 0.000 2.110 22 E HA -0.237 4.113 4.350 0.000 0.000 0.193 22 E C 2.291 178.819 176.600 -0.119 0.000 0.988 22 E CA 1.686 58.038 56.400 -0.079 0.000 0.804 22 E CB -0.242 29.418 29.700 -0.067 0.000 0.745 22 E HN 0.576 nan 8.360 nan 0.000 0.458 23 I N 1.086 121.549 120.570 -0.179 0.000 2.286 23 I HA -0.191 3.979 4.170 0.000 0.000 0.245 23 I C 2.584 178.551 176.117 -0.250 0.000 1.104 23 I CA 0.715 61.834 61.300 -0.302 0.000 1.397 23 I CB -0.251 37.420 38.000 -0.549 0.000 1.072 23 I HN 0.048 nan 8.210 nan 0.000 0.417 24 A N 0.816 123.528 122.820 -0.179 0.000 1.902 24 A HA -0.232 4.088 4.320 0.000 0.000 0.217 24 A C 2.279 179.819 177.584 -0.074 0.000 1.181 24 A CA 1.603 53.578 52.037 -0.103 0.000 0.623 24 A CB -0.464 18.496 19.000 -0.067 0.000 0.818 24 A HN 0.295 nan 8.150 nan 0.000 0.443 25 K N -0.576 119.779 120.400 -0.075 0.000 2.152 25 K HA -0.113 4.207 4.320 0.000 0.000 0.206 25 K C 1.069 177.632 176.600 -0.062 0.000 1.048 25 K CA 1.265 57.516 56.287 -0.061 0.000 0.933 25 K CB -0.005 32.462 32.500 -0.055 0.000 0.721 25 K HN 0.164 nan 8.250 nan 0.000 0.447 26 K N -0.037 120.322 120.400 -0.068 0.000 2.387 26 K HA 0.104 4.424 4.320 0.000 0.000 0.198 26 K C 0.164 176.742 176.600 -0.036 0.000 1.022 26 K CA 0.034 56.288 56.287 -0.054 0.000 1.128 26 K CB -0.173 32.295 32.500 -0.053 0.000 0.853 26 K HN 0.070 nan 8.250 nan 0.000 0.523 27 C N 2.024 121.306 119.300 -0.029 0.000 2.539 27 C HA 0.149 4.609 4.460 0.000 0.000 0.392 27 C C 1.815 176.772 174.990 -0.054 0.000 1.269 27 C CA -0.693 58.334 59.018 0.016 0.000 2.250 27 C CB 0.608 28.390 27.740 0.069 0.000 2.584 27 C HN 0.487 nan 8.230 nan 0.000 0.589 28 D N 0.101 120.459 120.400 -0.070 0.000 2.123 28 D HA -0.024 4.617 4.640 0.000 0.000 0.200 28 D C -0.234 175.733 176.300 -0.554 0.000 0.976 28 D CA 1.749 55.572 54.000 -0.294 0.000 0.831 28 D CB 0.100 40.749 40.800 -0.251 0.000 0.974 28 D HN 0.631 nan 8.370 nan 0.000 0.469 29 Y N -0.507 119.783 120.300 -0.017 0.000 2.462 29 Y HA 0.438 4.988 4.550 0.000 0.000 0.346 29 Y C -0.291 175.551 175.900 -0.098 0.000 0.976 29 Y CA -0.948 57.091 58.100 -0.100 0.000 1.044 29 Y CB 2.440 40.859 38.460 -0.068 0.000 1.230 29 Y HN -0.406 nan 8.280 nan 0.000 0.455 30 V N 4.495 124.350 119.914 -0.098 0.000 2.443 30 V HA 0.458 4.578 4.120 0.000 0.000 0.293 30 V C -0.910 175.072 176.094 -0.187 0.000 1.021 30 V CA -0.985 61.286 62.300 -0.048 0.000 0.848 30 V CB 0.858 32.667 31.823 -0.024 0.000 0.998 30 V HN 0.537 nan 8.190 nan 0.000 0.424 31 F N 2.347 122.386 119.950 0.148 0.000 2.557 31 F HA 0.956 5.483 4.527 0.000 0.000 0.336 31 F C 0.484 176.373 175.800 0.148 0.000 1.058 31 F CA -0.496 57.620 58.000 0.192 0.000 0.988 31 F CB 2.065 41.221 39.000 0.259 0.000 1.275 31 F HN 0.626 nan 8.300 nan 0.000 0.488 32 A N 0.945 123.957 122.820 0.319 0.000 2.586 32 A HA 0.697 5.017 4.320 0.000 0.000 0.291 32 A C -1.837 175.673 177.584 -0.124 0.000 1.062 32 A CA -0.877 51.077 52.037 -0.138 0.000 0.666 32 A CB 1.680 20.563 19.000 -0.195 0.000 1.281 32 A HN 0.747 nan 8.150 nan 0.000 0.421 33 E N -0.678 119.185 120.200 -0.562 0.000 2.293 33 E HA 0.760 5.110 4.350 0.000 0.000 0.270 33 E C -1.505 174.641 176.600 -0.757 0.000 0.879 33 E CA -0.542 55.655 56.400 -0.338 0.000 0.756 33 E CB 1.296 30.871 29.700 -0.208 0.000 1.208 33 E HN 0.373 nan 8.360 nan 0.000 0.428 34 F N 1.818 121.754 119.950 -0.024 0.000 2.810 34 F HA 0.232 4.759 4.527 0.000 0.000 0.353 34 F C -0.186 175.660 175.800 0.078 0.000 1.227 34 F CA -0.621 57.371 58.000 -0.013 0.000 1.210 34 F CB 0.320 39.342 39.000 0.038 0.000 1.039 34 F HN 0.609 nan 8.300 nan 0.000 0.509 35 Y N -2.478 117.941 120.300 0.198 0.000 2.462 35 Y HA 0.177 4.727 4.550 0.000 0.000 0.253 35 Y C 1.939 177.924 175.900 0.141 0.000 1.095 35 Y CA 0.550 58.758 58.100 0.180 0.000 1.283 35 Y CB -1.183 37.365 38.460 0.147 0.000 1.138 35 Y HN 0.047 nan 8.280 nan 0.000 0.522 36 T N -2.661 111.785 114.554 -0.179 0.000 3.055 36 T HA 0.256 4.606 4.350 0.000 0.000 0.265 36 T C 0.685 175.399 174.700 0.023 0.000 1.111 36 T CA 0.654 62.718 62.100 -0.060 0.000 1.118 36 T CB -0.180 68.567 68.868 -0.202 0.000 0.909 36 T HN 0.265 nan 8.240 nan 0.000 0.501 37 S N -0.694 115.044 115.700 0.063 0.000 2.636 37 S HA 0.583 5.053 4.470 0.000 0.000 0.266 37 S C -2.514 172.157 174.600 0.117 0.000 1.147 37 S CA -0.969 57.289 58.200 0.096 0.000 0.815 37 S CB 1.228 64.463 63.200 0.058 0.000 1.119 37 S HN 0.392 nan 8.310 nan 0.000 0.470 38 L N 2.582 123.835 121.223 0.049 0.000 2.325 38 L HA 0.683 5.023 4.340 0.000 0.000 0.281 38 L C -0.892 175.960 176.870 -0.030 0.000 1.004 38 L CA -0.114 54.690 54.840 -0.060 0.000 0.823 38 L CB 1.119 42.940 42.059 -0.397 0.000 1.236 38 L HN 0.788 nan 8.230 nan 0.000 0.415 39 M N 5.612 125.199 119.600 -0.021 0.000 2.495 39 M HA 0.311 4.791 4.480 0.000 0.000 0.346 39 M C 1.168 177.346 176.300 -0.202 0.000 1.251 39 M CA -0.326 54.941 55.300 -0.056 0.000 1.249 39 M CB 1.250 33.848 32.600 -0.002 0.000 1.229 39 M HN 0.862 nan 8.290 nan 0.000 0.450 40 A N 1.631 124.331 122.820 -0.200 0.000 2.225 40 A HA 0.053 4.373 4.320 0.000 0.000 0.215 40 A C 1.713 178.982 177.584 -0.526 0.000 1.164 40 A CA 1.549 53.444 52.037 -0.237 0.000 0.710 40 A CB -0.442 18.572 19.000 0.023 0.000 0.780 40 A HN 0.885 nan 8.150 nan 0.000 0.473 41 G N -2.345 105.769 108.800 -1.143 0.000 3.393 41 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 41 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 41 G C 0.280 174.871 174.900 -0.514 0.000 1.097 41 G CA 0.847 45.232 45.100 -1.192 0.000 0.780 41 G HN 0.429 nan 8.290 nan 0.000 0.540 42 T N -0.609 113.725 114.554 -0.366 0.000 2.681 42 T HA 0.667 5.017 4.350 0.000 0.000 0.296 42 T C -0.779 173.797 174.700 -0.206 0.000 1.157 42 T CA 0.335 62.301 62.100 -0.223 0.000 1.025 42 T CB 1.681 70.446 68.868 -0.173 0.000 1.441 42 T HN 0.327 nan 8.240 nan 0.000 0.504 43 T N -0.138 114.309 114.554 -0.178 0.000 2.865 43 T HA 0.514 4.864 4.350 0.000 0.000 0.294 43 T C 0.893 175.467 174.700 -0.210 0.000 1.119 43 T CA -0.545 61.436 62.100 -0.198 0.000 1.007 43 T CB 1.160 69.948 68.868 -0.134 0.000 1.225 43 T HN 0.448 nan 8.240 nan 0.000 0.515 44 L N 1.894 122.969 121.223 -0.247 0.000 2.012 44 L HA 0.206 4.546 4.340 0.000 0.000 0.210 44 L C 2.517 179.334 176.870 -0.089 0.000 1.073 44 L CA 2.851 57.574 54.840 -0.195 0.000 0.748 44 L CB -1.318 40.642 42.059 -0.164 0.000 0.891 44 L HN 0.982 nan 8.230 nan 0.000 0.431 45 G N -1.126 107.627 108.800 -0.077 0.000 2.422 45 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 45 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 45 G C 1.808 176.681 174.900 -0.045 0.000 1.146 45 G CA 0.853 45.924 45.100 -0.049 0.000 0.769 45 G HN 0.371 nan 8.290 nan 0.000 0.547 46 R N -0.111 120.354 120.500 -0.058 0.000 2.096 46 R HA 0.076 4.416 4.340 0.000 0.000 0.235 46 R C 2.569 178.848 176.300 -0.035 0.000 1.127 46 R CA 1.048 57.120 56.100 -0.048 0.000 0.968 46 R CB -0.298 29.964 30.300 -0.063 0.000 0.861 46 R HN 0.467 nan 8.270 nan 0.000 0.440 47 I N 0.115 120.664 120.570 -0.036 0.000 2.233 47 I HA -0.275 3.895 4.170 0.000 0.000 0.243 47 I C 2.222 178.339 176.117 0.001 0.000 1.093 47 I CA 1.258 62.555 61.300 -0.004 0.000 1.380 47 I CB -0.351 37.669 38.000 0.032 0.000 1.067 47 I HN 0.258 nan 8.210 nan 0.000 0.413 48 Q N 0.797 120.594 119.800 -0.004 0.000 2.096 48 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 48 Q C 2.252 178.243 176.000 -0.015 0.000 0.982 48 Q CA 1.490 57.289 55.803 -0.007 0.000 0.850 48 Q CB -0.221 28.511 28.738 -0.011 0.000 0.901 48 Q HN 0.421 nan 8.270 nan 0.000 0.422 49 K N 0.699 121.088 120.400 -0.019 0.000 2.032 49 K HA -0.193 4.127 4.320 0.000 0.000 0.209 49 K C 2.119 178.708 176.600 -0.018 0.000 1.048 49 K CA 1.025 57.300 56.287 -0.019 0.000 0.927 49 K CB -0.141 32.347 32.500 -0.021 0.000 0.712 49 K HN 0.091 nan 8.250 nan 0.000 0.441 50 L N 1.269 122.483 121.223 -0.016 0.000 2.046 50 L HA -0.118 4.222 4.340 0.000 0.000 0.208 50 L C 1.908 178.768 176.870 -0.017 0.000 1.077 50 L CA 1.611 56.443 54.840 -0.014 0.000 0.747 50 L CB -0.181 41.873 42.059 -0.010 0.000 0.896 50 L HN 0.200 nan 8.230 nan 0.000 0.432 51 I N -0.431 120.129 120.570 -0.016 0.000 2.876 51 I HA 0.114 4.284 4.170 0.000 0.000 0.264 51 I C 1.502 177.602 176.117 -0.029 0.000 1.204 51 I CA 0.819 62.105 61.300 -0.023 0.000 1.485 51 I CB -0.391 37.598 38.000 -0.018 0.000 1.103 51 I HN 0.456 nan 8.210 nan 0.000 0.446 52 G N 1.633 110.417 108.800 -0.027 0.000 2.198 52 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 52 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 52 G C 0.069 174.945 174.900 -0.040 0.000 1.042 52 G CA 0.028 45.109 45.100 -0.032 0.000 0.791 52 G HN 0.245 nan 8.290 nan 0.000 0.502 53 K N -0.429 119.948 120.400 -0.038 0.000 2.509 53 K HA 0.441 4.761 4.320 0.000 0.000 0.266 53 K C -0.444 176.131 176.600 -0.040 0.000 0.987 53 K CA -0.918 55.340 56.287 -0.050 0.000 0.868 53 K CB 1.859 34.324 32.500 -0.059 0.000 1.421 53 K HN 0.283 nan 8.250 nan 0.000 0.444 54 E N 2.173 122.343 120.200 -0.051 0.000 2.289 54 E HA 0.241 4.591 4.350 0.000 0.000 0.278 54 E C -0.847 175.725 176.600 -0.047 0.000 1.032 54 E CA -0.289 56.088 56.400 -0.040 0.000 0.854 54 E CB 0.615 30.290 29.700 -0.042 0.000 1.046 54 E HN 0.383 nan 8.360 nan 0.000 0.409 55 I N 4.943 125.503 120.570 -0.016 0.000 2.362 55 I HA 0.274 4.444 4.170 0.000 0.000 0.289 55 I C 0.297 176.426 176.117 0.020 0.000 0.994 55 I CA -0.650 60.651 61.300 0.001 0.000 1.158 55 I CB 1.450 39.494 38.000 0.073 0.000 1.315 55 I HN 0.380 nan 8.210 nan 0.000 0.451 56 R N 6.465 126.940 120.500 -0.043 0.000 2.210 56 R HA 0.431 4.771 4.340 0.000 0.000 0.338 56 R C -1.115 175.309 176.300 0.206 0.000 1.062 56 R CA -0.432 55.690 56.100 0.038 0.000 0.902 56 R CB 0.730 30.989 30.300 -0.068 0.000 1.050 56 R HN 0.443 nan 8.270 nan 0.000 0.461 57 V N 6.903 126.952 119.914 0.225 0.000 2.530 57 V HA 0.206 4.326 4.120 0.000 0.000 0.282 57 V C 0.398 176.673 176.094 0.301 0.000 1.048 57 V CA -0.262 62.215 62.300 0.296 0.000 0.997 57 V CB 1.134 33.140 31.823 0.305 0.000 0.987 57 V HN 0.660 nan 8.190 nan 0.000 0.477 58 L N 4.304 125.737 121.223 0.350 0.000 2.334 58 L HA 0.599 4.939 4.340 0.000 0.000 0.273 58 L C 0.529 177.619 176.870 0.366 0.000 1.013 58 L CA -0.393 54.650 54.840 0.339 0.000 0.816 58 L CB 2.182 44.469 42.059 0.381 0.000 1.278 58 L HN 0.778 nan 8.230 nan 0.000 0.431 59 S N 1.112 116.965 115.700 0.255 0.000 2.681 59 S HA 0.288 4.758 4.470 0.000 0.000 0.270 59 S C 0.935 175.553 174.600 0.030 0.000 1.209 59 S CA -0.599 57.701 58.200 0.166 0.000 0.988 59 S CB 1.428 64.667 63.200 0.065 0.000 1.006 59 S HN 0.745 nan 8.310 nan 0.000 0.558 60 R N 0.377 120.608 120.500 -0.449 0.000 2.096 60 R HA -0.142 4.198 4.340 0.000 0.000 0.235 60 R C 2.202 178.374 176.300 -0.212 0.000 1.127 60 R CA 1.815 57.452 56.100 -0.772 0.000 0.968 60 R CB -0.430 29.302 30.300 -0.945 0.000 0.861 60 R HN 0.927 nan 8.270 nan 0.000 0.440 61 E N 0.117 120.243 120.200 -0.124 0.000 2.072 61 E HA -0.187 4.163 4.350 0.000 0.000 0.191 61 E C 1.142 177.749 176.600 0.011 0.000 0.985 61 E CA 1.438 57.811 56.400 -0.046 0.000 0.801 61 E CB 0.032 29.710 29.700 -0.036 0.000 0.750 61 E HN 0.354 nan 8.360 nan 0.000 0.452 62 D N 0.228 120.656 120.400 0.047 0.000 2.104 62 D HA -0.161 4.479 4.640 0.000 0.000 0.194 62 D C 2.073 178.439 176.300 0.111 0.000 0.994 62 D CA 1.241 55.287 54.000 0.076 0.000 0.830 62 D CB -0.171 40.699 40.800 0.117 0.000 0.959 62 D HN 0.136 nan 8.370 nan 0.000 0.452 63 V N 1.471 121.492 119.914 0.179 0.000 2.239 63 V HA -0.192 3.928 4.120 0.000 0.000 0.242 63 V C 2.374 178.549 176.094 0.136 0.000 1.038 63 V CA 1.613 64.051 62.300 0.229 0.000 1.002 63 V CB -0.547 31.495 31.823 0.365 0.000 0.641 63 V HN 0.160 nan 8.190 nan 0.000 0.449 64 E N -0.150 120.104 120.200 0.089 0.000 2.118 64 E HA -0.224 4.126 4.350 0.000 0.000 0.195 64 E C 1.991 178.607 176.600 0.028 0.000 0.992 64 E CA 1.284 57.707 56.400 0.039 0.000 0.804 64 E CB -0.117 29.585 29.700 0.004 0.000 0.741 64 E HN 0.341 nan 8.360 nan 0.000 0.458 65 L N -0.263 120.975 121.223 0.025 0.000 2.425 65 L HA 0.069 4.409 4.340 0.000 0.000 0.215 65 L C 0.722 177.604 176.870 0.021 0.000 1.065 65 L CA 1.124 55.973 54.840 0.014 0.000 0.842 65 L CB 0.209 42.267 42.059 -0.001 0.000 1.033 65 L HN -0.054 nan 8.230 nan 0.000 0.474 66 N N -2.126 116.594 118.700 0.033 0.000 2.291 66 N HA 0.068 4.808 4.740 0.000 0.000 0.244 66 N C 0.944 176.449 175.510 -0.009 0.000 1.216 66 N CA -0.106 52.947 53.050 0.006 0.000 0.879 66 N CB 0.297 38.775 38.487 -0.016 0.000 1.167 66 N HN -0.036 nan 8.380 nan 0.000 0.515 67 F N 2.942 122.814 119.950 -0.131 0.000 2.091 67 F HA -0.211 4.316 4.527 0.000 0.000 0.299 67 F C 2.457 178.120 175.800 -0.228 0.000 1.103 67 F CA 1.614 59.482 58.000 -0.221 0.000 1.228 67 F CB 0.173 39.044 39.000 -0.214 0.000 0.984 67 F HN 0.177 nan 8.300 nan 0.000 0.477 68 E N -0.273 119.887 120.200 -0.066 0.000 2.516 68 E HA -0.167 4.183 4.350 0.000 0.000 0.199 68 E C 0.928 177.420 176.600 -0.181 0.000 1.069 68 E CA 1.271 57.585 56.400 -0.144 0.000 0.876 68 E CB -1.047 28.636 29.700 -0.029 0.000 0.843 68 E HN 0.630 nan 8.360 nan 0.000 0.530 69 N N -0.112 118.481 118.700 -0.179 0.000 2.407 69 N HA 0.230 4.970 4.740 0.000 0.000 0.182 69 N C 1.682 177.072 175.510 -0.201 0.000 1.079 69 N CA 0.090 53.050 53.050 -0.151 0.000 0.882 69 N CB 0.450 38.881 38.487 -0.092 0.000 1.106 69 N HN 0.069 nan 8.380 nan 0.000 0.461 70 I N -0.356 120.036 120.570 -0.295 0.000 2.947 70 I HA 0.014 4.184 4.170 0.000 0.000 0.263 70 I C 1.575 177.324 176.117 -0.612 0.000 1.130 70 I CA 0.447 61.541 61.300 -0.344 0.000 1.448 70 I CB 0.253 38.078 38.000 -0.291 0.000 1.222 70 I HN -0.088 nan 8.210 nan 0.000 0.453 71 V N 0.866 120.212 119.914 -0.946 0.000 2.436 71 V HA -0.049 4.071 4.120 0.000 0.000 0.240 71 V C 2.283 177.927 176.094 -0.750 0.000 1.040 71 V CA 0.878 62.442 62.300 -1.225 0.000 1.052 71 V CB -0.375 30.344 31.823 -1.841 0.000 0.707 71 V HN 0.262 nan 8.190 nan 0.000 0.469 72 L N 0.218 121.025 121.223 -0.693 0.000 2.081 72 L HA -0.149 4.191 4.340 0.000 0.000 0.212 72 L C -0.013 176.710 176.870 -0.246 0.000 1.080 72 L CA 1.838 56.447 54.840 -0.385 0.000 0.754 72 L CB -1.993 39.902 42.059 -0.272 0.000 0.893 72 L HN 0.368 nan 8.230 nan 0.000 0.433 73 P HA -0.182 nan 4.420 nan 0.000 0.215 73 P C 1.957 179.171 177.300 -0.142 0.000 1.153 73 P CA 1.350 64.353 63.100 -0.162 0.000 0.853 73 P CB 0.083 31.688 31.700 -0.158 0.000 0.788 74 L N -1.373 119.743 121.223 -0.177 0.000 2.217 74 L HA -0.071 4.269 4.340 0.000 0.000 0.211 74 L C 2.258 179.099 176.870 -0.048 0.000 1.107 74 L CA 1.060 55.810 54.840 -0.149 0.000 0.783 74 L CB -0.939 40.969 42.059 -0.252 0.000 0.919 74 L HN -0.052 nan 8.230 nan 0.000 0.442 75 A N -0.793 121.981 122.820 -0.076 0.000 2.216 75 A HA -0.114 4.206 4.320 0.000 0.000 0.214 75 A C 2.157 179.725 177.584 -0.027 0.000 1.160 75 A CA 1.014 53.027 52.037 -0.041 0.000 0.725 75 A CB -0.177 18.768 19.000 -0.093 0.000 0.784 75 A HN 0.114 nan 8.150 nan 0.000 0.472 76 K N -0.320 120.058 120.400 -0.036 0.000 2.305 76 K HA 0.049 4.369 4.320 0.000 0.000 0.199 76 K C 0.779 177.379 176.600 -0.001 0.000 1.047 76 K CA 0.720 56.994 56.287 -0.022 0.000 0.976 76 K CB 0.243 32.722 32.500 -0.034 0.000 0.765 76 K HN 0.479 nan 8.250 nan 0.000 0.474 77 E N -0.086 120.123 120.200 0.015 0.000 2.601 77 E HA 0.147 4.497 4.350 0.000 0.000 0.219 77 E C -0.147 176.495 176.600 0.070 0.000 0.964 77 E CA 0.028 56.450 56.400 0.036 0.000 1.050 77 E CB 0.786 30.508 29.700 0.035 0.000 1.068 77 E HN 0.186 nan 8.360 nan 0.000 0.496 78 N N 0.492 119.247 118.700 0.092 0.000 2.902 78 N HA 0.205 4.945 4.740 0.000 0.000 0.268 78 N C -1.229 174.347 175.510 0.110 0.000 1.450 78 N CA -0.556 52.574 53.050 0.133 0.000 0.819 78 N CB 1.147 39.806 38.487 0.287 0.000 1.540 78 N HN -0.214 nan 8.380 nan 0.000 0.545 79 D N 0.797 121.267 120.400 0.117 0.000 2.317 79 D HA 0.420 5.060 4.640 0.000 0.000 0.234 79 D C -0.603 175.805 176.300 0.180 0.000 1.112 79 D CA -0.030 54.041 54.000 0.119 0.000 0.840 79 D CB 1.254 42.141 40.800 0.145 0.000 1.078 79 D HN 0.079 nan 8.370 nan 0.000 0.486 80 V N 1.296 121.311 119.914 0.168 0.000 2.628 80 V HA 0.845 4.965 4.120 0.000 0.000 0.306 80 V C 0.097 176.334 176.094 0.238 0.000 1.045 80 V CA -0.983 61.455 62.300 0.229 0.000 0.905 80 V CB 1.792 33.738 31.823 0.204 0.000 0.997 80 V HN 0.619 nan 8.190 nan 0.000 0.436 81 A N 3.354 126.336 122.820 0.269 0.000 2.365 81 A HA 0.875 5.195 4.320 0.000 0.000 0.318 81 A C -1.397 176.365 177.584 0.296 0.000 1.091 81 A CA -0.408 51.777 52.037 0.247 0.000 0.763 81 A CB 1.304 20.405 19.000 0.169 0.000 1.248 81 A HN 0.794 nan 8.150 nan 0.000 0.442 82 F N 3.457 123.412 119.950 0.008 0.000 2.434 82 F HA 0.585 5.112 4.527 0.000 0.000 0.355 82 F C -0.999 174.786 175.800 -0.026 0.000 1.115 82 F CA -1.258 56.739 58.000 -0.004 0.000 1.010 82 F CB 0.807 39.719 39.000 -0.145 0.000 1.234 82 F HN 0.462 nan 8.300 nan 0.000 0.439 83 L N 5.287 126.285 121.223 -0.375 0.000 2.334 83 L HA 0.704 5.044 4.340 0.000 0.000 0.277 83 L C 0.238 176.654 176.870 -0.757 0.000 1.075 83 L CA -0.588 53.998 54.840 -0.422 0.000 0.804 83 L CB 1.533 43.458 42.059 -0.224 0.000 1.174 83 L HN 0.703 nan 8.230 nan 0.000 0.438 84 T N -0.070 114.156 114.554 -0.546 0.000 2.883 84 T HA 0.571 4.921 4.350 0.000 0.000 0.301 84 T C -2.912 171.614 174.700 -0.290 0.000 1.158 84 T CA -2.104 59.667 62.100 -0.548 0.000 1.007 84 T CB 2.326 70.921 68.868 -0.455 0.000 1.186 84 T HN 0.171 nan 8.240 nan 0.000 0.499 85 P HA 0.437 nan 4.420 nan 0.000 0.272 85 P C 1.208 178.497 177.300 -0.020 0.000 1.230 85 P CA 1.298 64.368 63.100 -0.049 0.000 0.788 85 P CB 0.065 31.770 31.700 0.008 0.000 0.949 86 G N 1.523 110.342 108.800 0.031 0.000 2.614 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.303 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.303 86 G C -0.421 174.506 174.900 0.046 0.000 1.270 86 G CA 0.185 45.316 45.100 0.052 0.000 0.988 86 G HN 0.679 nan 8.290 nan 0.000 0.551 87 D N 1.801 122.239 120.400 0.063 0.000 2.198 87 D HA 0.364 5.004 4.640 0.000 0.000 0.245 87 D C -0.455 175.881 176.300 0.060 0.000 1.079 87 D CA -1.322 52.730 54.000 0.086 0.000 0.854 87 D CB 1.722 42.596 40.800 0.124 0.000 1.148 87 D HN 0.102 nan 8.370 nan 0.000 0.456 88 P HA -0.117 nan 4.420 nan 0.000 0.218 88 P C 1.116 178.475 177.300 0.098 0.000 1.146 88 P CA 0.896 64.031 63.100 0.058 0.000 0.813 88 P CB 0.402 32.145 31.700 0.072 0.000 0.778 89 L N -1.262 119.986 121.223 0.043 0.000 2.857 89 L HA 0.220 4.560 4.340 0.000 0.000 0.249 89 L C 0.401 177.243 176.870 -0.045 0.000 1.172 89 L CA -0.322 54.514 54.840 -0.008 0.000 0.980 89 L CB 0.732 42.765 42.059 -0.043 0.000 1.299 89 L HN -0.288 nan 8.230 nan 0.000 0.535 90 V N 1.163 121.051 119.914 -0.043 0.000 2.394 90 V HA 0.473 4.594 4.120 0.000 0.000 0.282 90 V C 1.043 177.018 176.094 -0.197 0.000 1.031 90 V CA -0.255 61.977 62.300 -0.114 0.000 0.881 90 V CB 1.208 32.997 31.823 -0.057 0.000 0.982 90 V HN 0.402 nan 8.190 nan 0.000 0.451 91 A N 3.760 126.409 122.820 -0.285 0.000 2.745 91 A HA -0.142 4.178 4.320 0.000 0.000 0.296 91 A C 0.647 178.031 177.584 -0.334 0.000 1.500 91 A CA 1.336 53.122 52.037 -0.419 0.000 0.766 91 A CB -1.956 16.525 19.000 -0.864 0.000 1.030 91 A HN 1.498 nan 8.150 nan 0.000 0.489 92 T N -4.938 109.454 114.554 -0.270 0.000 2.696 92 T HA 0.743 5.093 4.350 0.000 0.000 0.291 92 T C 0.425 174.957 174.700 -0.280 0.000 1.095 92 T CA 0.410 62.308 62.100 -0.337 0.000 1.026 92 T CB 1.470 70.025 68.868 -0.521 0.000 1.390 92 T HN 1.313 nan 8.240 nan 0.000 0.513 93 T N -1.896 112.459 114.554 -0.331 0.000 3.182 93 T HA 0.234 4.584 4.350 0.000 0.000 0.277 93 T C 0.849 175.464 174.700 -0.142 0.000 1.013 93 T CA -0.317 61.670 62.100 -0.188 0.000 0.900 93 T CB -0.475 68.316 68.868 -0.129 0.000 1.098 93 T HN 0.652 nan 8.240 nan 0.000 0.543 94 H N 1.722 120.732 119.070 -0.101 0.000 2.456 94 H HA 0.230 4.786 4.556 0.000 0.000 0.296 94 H C 2.531 177.695 175.328 -0.273 0.000 1.079 94 H CA 1.018 56.981 56.048 -0.143 0.000 1.322 94 H CB -0.556 29.166 29.762 -0.065 0.000 1.388 94 H HN 0.587 nan 8.280 nan 0.000 0.538 95 A N 1.195 123.938 122.820 -0.129 0.000 1.948 95 A HA -0.207 4.113 4.320 0.000 0.000 0.220 95 A C 2.349 179.827 177.584 -0.177 0.000 1.177 95 A CA 1.741 53.656 52.037 -0.202 0.000 0.636 95 A CB -0.325 18.591 19.000 -0.139 0.000 0.815 95 A HN 0.361 nan 8.150 nan 0.000 0.449 96 E N 0.317 120.445 120.200 -0.121 0.000 2.204 96 E HA -0.147 4.203 4.350 0.000 0.000 0.195 96 E C 1.801 178.348 176.600 -0.088 0.000 0.990 96 E CA 0.847 57.193 56.400 -0.089 0.000 0.821 96 E CB -0.254 29.406 29.700 -0.068 0.000 0.750 96 E HN 0.699 nan 8.360 nan 0.000 0.477 97 L N 0.025 121.167 121.223 -0.136 0.000 2.265 97 L HA -0.109 4.231 4.340 0.000 0.000 0.215 97 L C 2.677 179.578 176.870 0.051 0.000 1.117 97 L CA 0.809 55.571 54.840 -0.130 0.000 0.782 97 L CB -0.302 41.525 42.059 -0.388 0.000 0.914 97 L HN 0.012 nan 8.230 nan 0.000 0.441 98 R N 0.039 120.500 120.500 -0.066 0.000 2.148 98 R HA -0.044 4.296 4.340 0.000 0.000 0.223 98 R C 2.217 178.531 176.300 0.023 0.000 1.088 98 R CA 1.008 57.111 56.100 0.007 0.000 0.985 98 R CB -0.175 30.041 30.300 -0.141 0.000 0.880 98 R HN 0.375 nan 8.270 nan 0.000 0.451 99 I N 0.523 121.086 120.570 -0.011 0.000 2.252 99 I HA -0.242 3.928 4.170 0.000 0.000 0.245 99 I C 2.332 178.462 176.117 0.022 0.000 1.102 99 I CA 1.266 62.562 61.300 -0.005 0.000 1.385 99 I CB -0.285 37.703 38.000 -0.020 0.000 1.064 99 I HN 0.130 nan 8.210 nan 0.000 0.414 100 R N 0.998 121.524 120.500 0.044 0.000 2.091 100 R HA -0.145 4.195 4.340 0.000 0.000 0.238 100 R C 2.473 178.821 176.300 0.081 0.000 1.136 100 R CA 1.537 57.679 56.100 0.069 0.000 0.959 100 R CB -0.510 29.861 30.300 0.119 0.000 0.856 100 R HN 0.363 nan 8.270 nan 0.000 0.437 101 A N 1.687 124.582 122.820 0.124 0.000 1.877 101 A HA -0.215 4.105 4.320 0.000 0.000 0.216 101 A C 2.115 179.726 177.584 0.046 0.000 1.186 101 A CA 1.517 53.615 52.037 0.102 0.000 0.620 101 A CB -0.420 18.683 19.000 0.171 0.000 0.822 101 A HN 0.237 nan 8.150 nan 0.000 0.443 102 K N -0.365 120.057 120.400 0.037 0.000 2.032 102 K HA -0.174 4.146 4.320 0.000 0.000 0.209 102 K C 2.207 178.810 176.600 0.004 0.000 1.048 102 K CA 1.600 57.893 56.287 0.010 0.000 0.927 102 K CB -0.199 32.301 32.500 -0.001 0.000 0.712 102 K HN 0.431 nan 8.250 nan 0.000 0.441 103 R N -0.427 120.077 120.500 0.007 0.000 2.193 103 R HA -0.059 4.281 4.340 0.000 0.000 0.229 103 R C 1.807 178.105 176.300 -0.003 0.000 1.110 103 R CA 1.009 57.110 56.100 0.001 0.000 0.988 103 R CB -0.069 30.232 30.300 0.002 0.000 0.871 103 R HN 0.197 nan 8.270 nan 0.000 0.458 104 A N 0.002 122.821 122.820 -0.002 0.000 2.307 104 A HA 0.280 4.600 4.320 0.000 0.000 0.218 104 A C 1.188 178.762 177.584 -0.016 0.000 1.228 104 A CA 0.476 52.504 52.037 -0.015 0.000 0.857 104 A CB 0.068 19.053 19.000 -0.026 0.000 0.897 104 A HN 0.374 nan 8.150 nan 0.000 0.495 105 G N -1.045 107.750 108.800 -0.009 0.000 2.176 105 G HA2 -0.173 3.787 3.960 0.000 0.000 0.252 105 G HA3 -0.173 3.787 3.960 0.000 0.000 0.252 105 G C -0.016 174.878 174.900 -0.009 0.000 1.024 105 G CA 0.296 45.390 45.100 -0.009 0.000 0.755 105 G HN 0.861 nan 8.290 nan 0.000 0.507 106 V N 0.190 120.101 119.914 -0.006 0.000 2.417 106 V HA 0.436 4.556 4.120 0.000 0.000 0.291 106 V C 0.538 176.635 176.094 0.005 0.000 1.024 106 V CA -0.885 61.412 62.300 -0.005 0.000 0.861 106 V CB 1.787 33.599 31.823 -0.017 0.000 0.985 106 V HN 0.401 nan 8.190 nan 0.000 0.436 107 E N 2.411 122.615 120.200 0.006 0.000 2.354 107 E HA 0.471 4.821 4.350 0.000 0.000 0.269 107 E C -0.154 176.450 176.600 0.008 0.000 1.036 107 E CA -0.107 56.285 56.400 -0.013 0.000 0.876 107 E CB 1.216 30.931 29.700 0.024 0.000 1.009 107 E HN 0.848 nan 8.360 nan 0.000 0.416 108 S N 2.178 117.847 115.700 -0.052 0.000 2.542 108 S HA 0.590 5.060 4.470 0.000 0.000 0.293 108 S C -1.273 173.292 174.600 -0.059 0.000 1.089 108 S CA -0.834 57.417 58.200 0.084 0.000 0.961 108 S CB 0.808 64.191 63.200 0.306 0.000 1.062 108 S HN 0.364 nan 8.310 nan 0.000 0.483 109 Y N 0.063 120.420 120.300 0.096 0.000 2.499 109 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 109 Y C -0.484 175.578 175.900 0.270 0.000 0.987 109 Y CA -1.137 57.058 58.100 0.157 0.000 1.044 109 Y CB 2.127 40.700 38.460 0.188 0.000 1.245 109 Y HN 0.611 nan 8.280 nan 0.000 0.461 110 V N 4.891 124.971 119.914 0.277 0.000 2.417 110 V HA 0.411 4.531 4.120 0.000 0.000 0.291 110 V C -0.624 175.437 176.094 -0.056 0.000 1.024 110 V CA -0.706 61.655 62.300 0.101 0.000 0.861 110 V CB 1.380 33.131 31.823 -0.120 0.000 0.985 110 V HN 0.465 nan 8.190 nan 0.000 0.436 111 I N 4.796 125.349 120.570 -0.028 0.000 2.354 111 I HA 0.415 4.585 4.170 0.000 0.000 0.286 111 I C 0.461 176.512 176.117 -0.109 0.000 1.007 111 I CA -0.520 60.745 61.300 -0.058 0.000 1.167 111 I CB 0.755 38.761 38.000 0.010 0.000 1.320 111 I HN 0.588 nan 8.210 nan 0.000 0.458 112 H N 4.402 123.517 119.070 0.075 0.000 2.660 112 H HA 0.695 5.251 4.556 0.000 0.000 0.374 112 H C 0.071 175.424 175.328 0.042 0.000 1.291 112 H CA -0.289 55.792 56.048 0.055 0.000 1.437 112 H CB 1.524 31.315 29.762 0.048 0.000 1.509 112 H HN 0.724 nan 8.280 nan 0.000 0.614 113 A N 1.355 124.285 122.820 0.183 0.000 2.602 113 A HA 0.427 4.747 4.320 0.000 0.000 0.290 113 A C -2.687 174.955 177.584 0.097 0.000 1.114 113 A CA -1.550 50.552 52.037 0.108 0.000 0.683 113 A CB 1.022 20.066 19.000 0.072 0.000 1.281 113 A HN 0.441 nan 8.150 nan 0.000 0.416 114 P HA 0.218 nan 4.420 nan 0.000 0.266 114 P C -0.234 177.113 177.300 0.077 0.000 1.195 114 P CA 0.496 63.636 63.100 0.066 0.000 0.768 114 P CB 1.067 32.801 31.700 0.055 0.000 0.838 115 S N 1.868 117.617 115.700 0.082 0.000 2.566 115 S HA 0.303 4.773 4.470 0.000 0.000 0.298 115 S C 0.970 175.638 174.600 0.113 0.000 1.083 115 S CA -0.776 57.491 58.200 0.112 0.000 0.978 115 S CB 0.876 64.159 63.200 0.139 0.000 1.073 115 S HN 0.279 nan 8.310 nan 0.000 0.491 116 I N 3.939 124.598 120.570 0.148 0.000 2.454 116 I HA -0.021 4.149 4.170 0.000 0.000 0.254 116 I C 1.566 177.728 176.117 0.075 0.000 1.156 116 I CA 1.551 62.919 61.300 0.114 0.000 1.433 116 I CB -0.589 37.519 38.000 0.180 0.000 1.082 116 I HN 0.884 nan 8.210 nan 0.000 0.432 117 Y N 0.696 121.014 120.300 0.030 0.000 2.224 117 Y HA -0.256 4.294 4.550 0.000 0.000 0.289 117 Y C 2.729 178.538 175.900 -0.152 0.000 1.146 117 Y CA 1.838 59.911 58.100 -0.045 0.000 1.182 117 Y CB -0.326 38.165 38.460 0.052 0.000 0.983 117 Y HN 0.421 nan 8.280 nan 0.000 0.524 118 S N -1.291 114.375 115.700 -0.057 0.000 2.483 118 S HA 0.176 4.646 4.470 0.000 0.000 0.221 118 S C 2.088 176.598 174.600 -0.149 0.000 1.030 118 S CA 0.199 58.315 58.200 -0.141 0.000 0.925 118 S CB -0.493 62.688 63.200 -0.033 0.000 0.795 118 S HN 0.326 nan 8.310 nan 0.000 0.511 119 A N 2.314 125.078 122.820 -0.094 0.000 2.131 119 A HA 0.048 4.368 4.320 0.000 0.000 0.220 119 A C 2.305 179.807 177.584 -0.137 0.000 1.158 119 A CA 1.459 53.446 52.037 -0.082 0.000 0.665 119 A CB -1.228 17.752 19.000 -0.034 0.000 0.795 119 A HN 1.135 nan 8.150 nan 0.000 0.460 120 V N -2.071 117.701 119.914 -0.237 0.000 2.867 120 V HA -0.076 4.044 4.120 0.000 0.000 0.260 120 V C 2.093 178.056 176.094 -0.219 0.000 1.099 120 V CA 1.667 63.799 62.300 -0.280 0.000 1.122 120 V CB -1.755 29.729 31.823 -0.566 0.000 0.708 120 V HN 0.387 nan 8.190 nan 0.000 0.490 121 G N 0.331 109.009 108.800 -0.204 0.000 2.479 121 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 121 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 121 G C 1.468 176.274 174.900 -0.157 0.000 1.115 121 G CA 0.937 45.947 45.100 -0.150 0.000 0.757 121 G HN 0.603 nan 8.290 nan 0.000 0.560 122 I N 1.848 122.349 120.570 -0.114 0.000 3.176 122 I HA -0.083 4.087 4.170 0.000 0.000 0.275 122 I C 2.668 178.750 176.117 -0.059 0.000 1.298 122 I CA 1.480 62.743 61.300 -0.061 0.000 1.445 122 I CB 0.077 38.071 38.000 -0.010 0.000 1.075 122 I HN 0.281 nan 8.210 nan 0.000 0.482 123 T N -2.987 111.487 114.554 -0.132 0.000 3.088 123 T HA 0.203 4.553 4.350 0.000 0.000 0.259 123 T C 1.570 176.070 174.700 -0.334 0.000 1.122 123 T CA 0.535 62.577 62.100 -0.096 0.000 1.095 123 T CB 0.283 69.102 68.868 -0.082 0.000 0.930 123 T HN 0.497 nan 8.240 nan 0.000 0.508 124 G N 1.174 109.529 108.800 -0.741 0.000 2.195 124 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 124 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 124 G C -0.038 174.594 174.900 -0.446 0.000 0.984 124 G CA 0.037 44.492 45.100 -1.075 0.000 0.633 124 G HN 0.617 nan 8.290 nan 0.000 0.525 125 L N 2.396 123.447 121.223 -0.286 0.000 2.319 125 L HA 0.376 4.716 4.340 0.000 0.000 0.280 125 L C 0.653 177.541 176.870 0.028 0.000 1.099 125 L CA -1.204 53.497 54.840 -0.232 0.000 0.828 125 L CB 0.479 42.345 42.059 -0.321 0.000 1.150 125 L HN 0.116 nan 8.230 nan 0.000 0.442 126 H N 4.029 123.095 119.070 -0.008 0.000 3.107 126 H HA -0.058 4.498 4.556 0.000 0.000 0.301 126 H C 0.947 176.311 175.328 0.059 0.000 0.981 126 H CA 0.247 56.271 56.048 -0.041 0.000 1.443 126 H CB 0.784 30.403 29.762 -0.239 0.000 1.479 126 H HN 0.615 nan 8.280 nan 0.000 0.564 127 I N 4.126 124.831 120.570 0.226 0.000 2.454 127 I HA -0.306 3.864 4.170 0.000 0.000 0.254 127 I C 1.824 178.062 176.117 0.201 0.000 1.156 127 I CA 0.992 62.397 61.300 0.176 0.000 1.433 127 I CB -0.049 37.919 38.000 -0.052 0.000 1.082 127 I HN 0.638 nan 8.210 nan 0.000 0.432 128 Y N 0.177 120.554 120.300 0.129 0.000 2.509 128 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 128 Y C 1.864 177.821 175.900 0.095 0.000 1.133 128 Y CA 0.674 58.823 58.100 0.082 0.000 1.283 128 Y CB -0.919 37.553 38.460 0.019 0.000 1.001 128 Y HN -0.024 nan 8.280 nan 0.000 0.555 129 K N 0.095 120.165 120.400 -0.551 0.000 2.487 129 K HA 0.091 4.411 4.320 0.000 0.000 0.192 129 K C -0.743 175.632 176.600 -0.375 0.000 1.027 129 K CA -0.199 55.744 56.287 -0.574 0.000 1.054 129 K CB -0.113 31.869 32.500 -0.863 0.000 0.824 129 K HN 0.125 nan 8.250 nan 0.000 0.510 130 F N 0.742 120.586 119.950 -0.176 0.000 2.443 130 F HA 0.173 4.700 4.527 0.000 0.000 0.353 130 F C 1.463 177.237 175.800 -0.044 0.000 1.101 130 F CA -0.305 57.643 58.000 -0.085 0.000 1.226 130 F CB 0.839 39.775 39.000 -0.107 0.000 1.140 130 F HN -0.030 nan 8.300 nan 0.000 0.557 131 G N 2.800 111.650 108.800 0.083 0.000 2.630 131 G HA2 0.292 4.252 3.960 0.000 0.000 0.223 131 G HA3 0.292 4.252 3.960 0.000 0.000 0.223 131 G C -0.361 174.632 174.900 0.156 0.000 1.434 131 G CA -0.921 44.229 45.100 0.085 0.000 1.057 131 G HN 0.624 nan 8.290 nan 0.000 0.570 132 M N 0.464 120.139 119.600 0.125 0.000 2.252 132 M HA 0.259 4.739 4.480 0.000 0.000 0.329 132 M C -0.200 176.210 176.300 0.184 0.000 1.101 132 M CA 0.249 55.639 55.300 0.150 0.000 1.117 132 M CB 0.366 33.032 32.600 0.112 0.000 1.563 132 M HN 0.340 nan 8.290 nan 0.000 0.445 133 S N 2.651 118.490 115.700 0.232 0.000 2.690 133 S HA 0.943 5.413 4.470 0.000 0.000 0.291 133 S C -0.741 174.011 174.600 0.254 0.000 1.138 133 S CA -0.644 57.712 58.200 0.261 0.000 1.013 133 S CB 1.821 65.265 63.200 0.407 0.000 1.053 133 S HN 0.868 nan 8.310 nan 0.000 0.539 134 A N 0.648 123.624 122.820 0.260 0.000 2.588 134 A HA 0.815 5.135 4.320 0.000 0.000 0.290 134 A C -1.123 176.633 177.584 0.287 0.000 1.136 134 A CA -0.746 51.449 52.037 0.264 0.000 0.681 134 A CB 1.268 20.411 19.000 0.239 0.000 1.282 134 A HN 0.582 nan 8.150 nan 0.000 0.421 135 T N 0.887 115.575 114.554 0.224 0.000 2.841 135 T HA 0.505 4.855 4.350 0.000 0.000 0.285 135 T C -0.809 173.857 174.700 -0.057 0.000 0.991 135 T CA -0.304 61.877 62.100 0.135 0.000 0.966 135 T CB 1.301 70.249 68.868 0.135 0.000 0.962 135 T HN 0.644 nan 8.240 nan 0.000 0.438 136 V N 3.328 123.060 119.914 -0.304 0.000 2.387 136 V HA 0.546 4.666 4.120 0.000 0.000 0.260 136 V C 0.635 176.517 176.094 -0.354 0.000 1.054 136 V CA -0.621 61.249 62.300 -0.717 0.000 0.967 136 V CB -0.002 31.386 31.823 -0.724 0.000 1.036 136 V HN 1.052 nan 8.190 nan 0.000 0.481 137 A N 4.998 127.731 122.820 -0.145 0.000 2.306 137 A HA 0.714 5.034 4.320 0.000 0.000 0.314 137 A C -0.648 176.907 177.584 -0.050 0.000 1.164 137 A CA -0.518 51.491 52.037 -0.046 0.000 0.822 137 A CB 0.314 19.382 19.000 0.113 0.000 1.130 137 A HN 0.639 nan 8.150 nan 0.000 0.496 138 Y N 1.885 122.165 120.300 -0.033 0.000 2.620 138 Y HA 0.230 4.780 4.550 0.000 0.000 0.330 138 Y C -1.742 174.094 175.900 -0.106 0.000 1.186 138 Y CA -0.725 57.326 58.100 -0.082 0.000 1.467 138 Y CB -0.187 38.242 38.460 -0.051 0.000 1.262 138 Y HN 0.480 nan 8.280 nan 0.000 0.550 139 P HA 0.098 nan 4.420 nan 0.000 0.272 139 P C -0.921 176.388 177.300 0.016 0.000 1.223 139 P CA -0.334 62.653 63.100 -0.187 0.000 0.784 139 P CB 0.612 31.961 31.700 -0.585 0.000 0.923 140 E N 1.326 121.596 120.200 0.116 0.000 2.260 140 E HA 0.458 4.808 4.350 0.000 0.000 0.266 140 E C 0.444 177.129 176.600 0.141 0.000 0.887 140 E CA -0.480 55.986 56.400 0.110 0.000 0.777 140 E CB 0.739 30.507 29.700 0.114 0.000 1.205 140 E HN 0.618 nan 8.360 nan 0.000 0.414 141 G N 4.651 113.504 108.800 0.089 0.000 2.611 141 G HA2 -0.379 3.581 3.960 0.000 0.000 0.301 141 G HA3 -0.379 3.581 3.960 0.000 0.000 0.301 141 G C 0.555 175.535 174.900 0.133 0.000 1.233 141 G CA 0.416 45.574 45.100 0.096 0.000 0.993 141 G HN 0.669 nan 8.290 nan 0.000 0.553 142 N N 0.417 119.214 118.700 0.162 0.000 2.398 142 N HA 0.039 4.779 4.740 0.000 0.000 0.188 142 N C 0.298 175.953 175.510 0.242 0.000 1.122 142 N CA 0.349 53.502 53.050 0.172 0.000 0.866 142 N CB 0.198 38.770 38.487 0.141 0.000 0.970 142 N HN 0.531 nan 8.380 nan 0.000 0.462 143 W N 1.050 122.397 121.300 0.078 0.000 2.358 143 W HA 0.251 4.911 4.660 0.000 0.000 0.307 143 W C -1.333 175.266 176.519 0.133 0.000 1.203 143 W CA -0.536 56.865 57.345 0.094 0.000 1.279 143 W CB 0.164 29.658 29.460 0.057 0.000 1.264 143 W HN -0.169 nan 8.180 nan 0.000 0.474 144 F N 9.117 128.778 119.950 -0.481 0.000 2.434 144 F HA 0.385 4.912 4.527 0.000 0.000 0.367 144 F C -1.964 173.535 175.800 -0.502 0.000 1.093 144 F CA -2.933 54.870 58.000 -0.329 0.000 1.085 144 F CB 0.523 39.401 39.000 -0.203 0.000 1.322 144 F HN 0.131 nan 8.300 nan 0.000 0.452 145 P HA 0.173 nan 4.420 nan 0.000 0.266 145 P C 0.253 177.564 177.300 0.019 0.000 1.195 145 P CA 0.387 63.473 63.100 -0.023 0.000 0.768 145 P CB 0.793 32.630 31.700 0.228 0.000 0.838 146 T N -3.653 110.769 114.554 -0.220 0.000 3.131 146 T HA 0.004 4.354 4.350 0.000 0.000 0.283 146 T C 1.513 175.896 174.700 -0.528 0.000 0.906 146 T CA 0.431 62.220 62.100 -0.519 0.000 0.882 146 T CB -0.790 67.868 68.868 -0.349 0.000 1.208 146 T HN 0.291 nan 8.240 nan 0.000 0.561 147 S N 2.415 117.971 115.700 -0.240 0.000 2.392 147 S HA -0.280 4.190 4.470 0.000 0.000 0.232 147 S C 1.965 176.551 174.600 -0.024 0.000 1.041 147 S CA 1.567 59.726 58.200 -0.067 0.000 1.026 147 S CB -1.378 61.855 63.200 0.055 0.000 0.845 147 S HN 0.829 nan 8.310 nan 0.000 0.465 148 Y N 0.137 120.508 120.300 0.119 0.000 2.384 148 Y HA -0.031 4.519 4.550 0.000 0.000 0.289 148 Y C 2.253 178.220 175.900 0.111 0.000 1.152 148 Y CA 0.446 58.607 58.100 0.103 0.000 1.258 148 Y CB -1.268 37.240 38.460 0.081 0.000 0.979 148 Y HN 0.342 nan 8.280 nan 0.000 0.549 149 Y N 1.875 122.056 120.300 -0.199 0.000 2.263 149 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 149 Y C 1.724 177.618 175.900 -0.011 0.000 1.130 149 Y CA 1.795 59.854 58.100 -0.067 0.000 1.179 149 Y CB -0.352 37.991 38.460 -0.195 0.000 0.998 149 Y HN 0.117 nan 8.280 nan 0.000 0.532 150 D N -0.521 119.966 120.400 0.144 0.000 2.178 150 D HA -0.152 4.488 4.640 0.000 0.000 0.202 150 D C 2.390 178.707 176.300 0.028 0.000 0.974 150 D CA 1.326 55.375 54.000 0.083 0.000 0.841 150 D CB -0.316 40.536 40.800 0.088 0.000 0.953 150 D HN 0.330 nan 8.370 nan 0.000 0.478 151 V N 1.472 121.421 119.914 0.059 0.000 2.295 151 V HA -0.227 3.893 4.120 0.000 0.000 0.246 151 V C 2.571 178.683 176.094 0.029 0.000 1.049 151 V CA 1.152 63.492 62.300 0.065 0.000 1.024 151 V CB -0.377 31.515 31.823 0.117 0.000 0.648 151 V HN 0.152 nan 8.190 nan 0.000 0.447 152 I N -0.060 120.516 120.570 0.011 0.000 2.163 152 I HA -0.325 3.845 4.170 0.000 0.000 0.243 152 I C 2.583 178.656 176.117 -0.072 0.000 1.085 152 I CA 2.164 63.450 61.300 -0.024 0.000 1.347 152 I CB -0.488 37.489 38.000 -0.039 0.000 1.044 152 I HN 0.299 nan 8.210 nan 0.000 0.408 153 K N 1.153 121.468 120.400 -0.141 0.000 2.009 153 K HA -0.290 4.030 4.320 0.000 0.000 0.210 153 K C 2.168 178.735 176.600 -0.055 0.000 1.049 153 K CA 2.065 58.275 56.287 -0.128 0.000 0.929 153 K CB -0.222 32.190 32.500 -0.146 0.000 0.714 153 K HN 0.292 nan 8.250 nan 0.000 0.440 154 E N 0.023 120.207 120.200 -0.028 0.000 2.085 154 E HA -0.231 4.119 4.350 0.000 0.000 0.194 154 E C 1.670 178.262 176.600 -0.013 0.000 0.994 154 E CA 1.369 57.764 56.400 -0.008 0.000 0.801 154 E CB 0.029 29.735 29.700 0.012 0.000 0.743 154 E HN 0.362 nan 8.360 nan 0.000 0.453 155 N N 0.518 119.209 118.700 -0.015 0.000 2.080 155 N HA -0.116 4.624 4.740 0.000 0.000 0.189 155 N C 1.755 177.234 175.510 -0.051 0.000 1.036 155 N CA 1.434 54.467 53.050 -0.028 0.000 0.846 155 N CB -0.686 37.787 38.487 -0.023 0.000 1.015 155 N HN 0.222 nan 8.380 nan 0.000 0.423 156 A N 1.177 123.969 122.820 -0.048 0.000 1.917 156 A HA -0.210 4.110 4.320 0.000 0.000 0.219 156 A C 2.128 179.684 177.584 -0.047 0.000 1.182 156 A CA 1.771 53.778 52.037 -0.050 0.000 0.633 156 A CB -0.745 18.229 19.000 -0.043 0.000 0.819 156 A HN 0.415 nan 8.150 nan 0.000 0.448 157 E N -0.638 119.539 120.200 -0.039 0.000 2.130 157 E HA -0.182 4.168 4.350 0.000 0.000 0.196 157 E C 1.902 178.483 176.600 -0.031 0.000 0.998 157 E CA 1.141 57.524 56.400 -0.030 0.000 0.806 157 E CB -0.035 29.653 29.700 -0.021 0.000 0.738 157 E HN 0.562 nan 8.360 nan 0.000 0.459 158 R N -1.259 119.219 120.500 -0.037 0.000 2.317 158 R HA 0.115 4.455 4.340 0.000 0.000 0.208 158 R C 0.966 177.230 176.300 -0.061 0.000 0.914 158 R CA 0.549 56.626 56.100 -0.038 0.000 1.060 158 R CB 0.797 31.079 30.300 -0.030 0.000 1.015 158 R HN 0.246 nan 8.270 nan 0.000 0.498 159 G N 1.589 110.343 108.800 -0.077 0.000 2.143 159 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 159 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 159 G C 0.030 174.808 174.900 -0.204 0.000 0.991 159 G CA -0.023 45.013 45.100 -0.108 0.000 0.689 159 G HN 0.168 nan 8.290 nan 0.000 0.522 160 L N 0.796 121.897 121.223 -0.203 0.000 2.344 160 L HA 0.576 4.917 4.340 0.000 0.000 0.272 160 L C 0.770 177.442 176.870 -0.331 0.000 1.035 160 L CA -1.474 53.169 54.840 -0.327 0.000 0.807 160 L CB 0.903 42.852 42.059 -0.184 0.000 1.237 160 L HN 0.103 nan 8.230 nan 0.000 0.442 161 H N 0.398 119.219 119.070 -0.415 0.000 2.551 161 H HA 0.308 4.864 4.556 0.000 0.000 0.358 161 H C -0.570 174.507 175.328 -0.419 0.000 1.151 161 H CA -0.367 55.324 56.048 -0.595 0.000 1.374 161 H CB 1.068 30.056 29.762 -1.290 0.000 1.473 161 H HN 0.421 nan 8.280 nan 0.000 0.574 162 T N 3.179 117.664 114.554 -0.116 0.000 2.809 162 T HA 0.231 4.581 4.350 0.000 0.000 0.284 162 T C -0.051 174.710 174.700 0.102 0.000 0.992 162 T CA -0.699 61.419 62.100 0.030 0.000 0.957 162 T CB 0.997 69.884 68.868 0.033 0.000 0.942 162 T HN 0.232 nan 8.240 nan 0.000 0.439 163 L N 5.199 126.543 121.223 0.200 0.000 2.276 163 L HA 0.584 4.924 4.340 0.000 0.000 0.286 163 L C -1.197 175.602 176.870 -0.119 0.000 1.061 163 L CA -0.250 54.618 54.840 0.047 0.000 0.807 163 L CB 0.197 42.206 42.059 -0.083 0.000 1.177 163 L HN 0.596 nan 8.230 nan 0.000 0.429 164 L N 6.416 127.537 121.223 -0.171 0.000 2.318 164 L HA 0.422 4.762 4.340 0.000 0.000 0.277 164 L C -0.686 176.077 176.870 -0.177 0.000 1.008 164 L CA -0.460 54.300 54.840 -0.135 0.000 0.846 164 L CB 0.792 42.796 42.059 -0.091 0.000 1.220 164 L HN 0.469 nan 8.230 nan 0.000 0.423 165 F N 3.250 123.205 119.950 0.008 0.000 2.459 165 F HA 0.323 4.850 4.527 0.000 0.000 0.346 165 F C 0.512 176.282 175.800 -0.051 0.000 1.128 165 F CA -0.086 57.915 58.000 0.002 0.000 1.268 165 F CB 0.578 39.590 39.000 0.020 0.000 1.161 165 F HN 0.208 nan 8.300 nan 0.000 0.583 166 L N 1.666 122.971 121.223 0.135 0.000 2.331 166 L HA 0.341 4.681 4.340 0.000 0.000 0.275 166 L C -0.126 176.740 176.870 -0.006 0.000 1.022 166 L CA -1.166 53.672 54.840 -0.004 0.000 0.812 166 L CB 1.272 43.320 42.059 -0.018 0.000 1.257 166 L HN 0.481 nan 8.230 nan 0.000 0.435 167 D N 1.909 122.224 120.400 -0.142 0.000 2.390 167 D HA 0.301 4.941 4.640 0.000 0.000 0.236 167 D C -0.706 175.598 176.300 0.007 0.000 1.189 167 D CA 0.465 54.396 54.000 -0.115 0.000 0.887 167 D CB 1.028 41.646 40.800 -0.304 0.000 1.198 167 D HN 0.411 nan 8.370 nan 0.000 0.444 168 I N 0.925 121.558 120.570 0.105 0.000 2.644 168 I HA 0.249 4.419 4.170 0.000 0.000 0.291 168 I C -1.440 174.750 176.117 0.121 0.000 1.180 168 I CA -0.732 60.665 61.300 0.162 0.000 1.040 168 I CB 1.385 39.543 38.000 0.263 0.000 1.255 168 I HN 0.055 nan 8.210 nan 0.000 0.422 169 K N 6.831 127.245 120.400 0.022 0.000 2.606 169 K HA 0.416 4.736 4.320 0.000 0.000 0.196 169 K C 0.621 177.169 176.600 -0.087 0.000 1.048 169 K CA -0.128 56.152 56.287 -0.010 0.000 1.017 169 K CB 1.464 33.941 32.500 -0.038 0.000 1.413 169 K HN 0.774 nan 8.250 nan 0.000 0.568 170 A N 1.962 124.802 122.820 0.034 0.000 1.903 170 A HA -0.231 4.089 4.320 0.000 0.000 0.219 170 A C 1.827 179.444 177.584 0.055 0.000 1.191 170 A CA 1.670 53.769 52.037 0.103 0.000 0.638 170 A CB -0.207 18.955 19.000 0.270 0.000 0.823 170 A HN 0.666 nan 8.150 nan 0.000 0.451 171 E N -0.740 119.485 120.200 0.042 0.000 2.333 171 E HA -0.130 4.220 4.350 0.000 0.000 0.198 171 E C 1.395 177.988 176.600 -0.012 0.000 1.007 171 E CA 1.031 57.446 56.400 0.025 0.000 0.845 171 E CB -0.056 29.652 29.700 0.013 0.000 0.766 171 E HN 0.595 nan 8.360 nan 0.000 0.507 172 K N -0.124 120.243 120.400 -0.055 0.000 2.358 172 K HA 0.189 4.509 4.320 0.000 0.000 0.197 172 K C 0.002 176.526 176.600 -0.126 0.000 1.025 172 K CA -0.152 56.086 56.287 -0.082 0.000 1.104 172 K CB 0.563 33.001 32.500 -0.103 0.000 0.855 172 K HN -0.062 nan 8.250 nan 0.000 0.531 173 R N 0.512 120.915 120.500 -0.162 0.000 3.641 173 R HA -0.162 4.178 4.340 0.000 0.000 0.286 173 R C -0.555 175.414 176.300 -0.551 0.000 1.153 173 R CA 0.552 56.507 56.100 -0.242 0.000 0.775 173 R CB -1.585 28.706 30.300 -0.015 0.000 1.215 173 R HN 0.252 nan 8.270 nan 0.000 0.474 174 M N 0.811 120.032 119.600 -0.631 0.000 2.157 174 M HA 0.290 4.770 4.480 0.000 0.000 0.354 174 M C -0.999 174.905 176.300 -0.661 0.000 1.170 174 M CA -0.179 54.837 55.300 -0.473 0.000 1.060 174 M CB 1.004 33.478 32.600 -0.209 0.000 1.615 174 M HN -0.025 nan 8.290 nan 0.000 0.460 175 Y N 3.415 123.793 120.300 0.130 0.000 2.349 175 Y HA 0.347 4.897 4.550 0.000 0.000 0.324 175 Y C 0.025 175.966 175.900 0.068 0.000 1.005 175 Y CA -0.872 57.280 58.100 0.088 0.000 1.240 175 Y CB 1.256 39.731 38.460 0.025 0.000 1.117 175 Y HN 0.626 nan 8.280 nan 0.000 0.463 176 M N 4.441 124.123 119.600 0.136 0.000 2.284 176 M HA 0.093 4.574 4.480 0.000 0.000 0.351 176 M C 0.220 176.515 176.300 -0.007 0.000 1.443 176 M CA 0.491 55.782 55.300 -0.014 0.000 1.031 176 M CB 0.398 32.762 32.600 -0.394 0.000 1.893 176 M HN 0.872 nan 8.290 nan 0.000 0.456 177 T N 2.402 116.978 114.554 0.036 0.000 2.847 177 T HA 0.562 4.913 4.350 0.000 0.000 0.279 177 T C 1.043 175.869 174.700 0.209 0.000 0.984 177 T CA -0.425 61.725 62.100 0.083 0.000 0.988 177 T CB 1.377 70.353 68.868 0.179 0.000 1.040 177 T HN 0.743 nan 8.240 nan 0.000 0.528 178 A N 1.485 124.557 122.820 0.420 0.000 1.972 178 A HA -0.089 4.231 4.320 0.000 0.000 0.219 178 A C 2.112 179.826 177.584 0.217 0.000 1.169 178 A CA 1.696 53.855 52.037 0.203 0.000 0.635 178 A CB -1.304 17.699 19.000 0.005 0.000 0.810 178 A HN 0.907 nan 8.150 nan 0.000 0.446 179 N N 0.319 119.210 118.700 0.320 0.000 2.069 179 N HA -0.159 4.581 4.740 0.000 0.000 0.191 179 N C 1.617 177.236 175.510 0.182 0.000 1.031 179 N CA 1.769 54.980 53.050 0.269 0.000 0.852 179 N CB -0.342 38.296 38.487 0.252 0.000 1.018 179 N HN 0.653 nan 8.380 nan 0.000 0.423 180 E N 0.269 120.560 120.200 0.152 0.000 2.110 180 E HA -0.124 4.226 4.350 0.000 0.000 0.193 180 E C 1.976 178.606 176.600 0.051 0.000 0.988 180 E CA 0.980 57.448 56.400 0.113 0.000 0.804 180 E CB -0.138 29.638 29.700 0.125 0.000 0.745 180 E HN 0.446 nan 8.360 nan 0.000 0.458 181 A N 1.083 123.906 122.820 0.005 0.000 1.898 181 A HA -0.172 4.148 4.320 0.000 0.000 0.216 181 A C 2.156 179.701 177.584 -0.065 0.000 1.181 181 A CA 1.255 53.238 52.037 -0.090 0.000 0.620 181 A CB -0.393 18.536 19.000 -0.118 0.000 0.819 181 A HN 0.129 nan 8.150 nan 0.000 0.442 182 M N -0.757 118.875 119.600 0.053 0.000 2.159 182 M HA -0.135 4.345 4.480 0.000 0.000 0.263 182 M C 2.026 178.440 176.300 0.190 0.000 1.063 182 M CA 1.239 56.639 55.300 0.166 0.000 1.110 182 M CB -0.414 32.386 32.600 0.332 0.000 1.374 182 M HN 0.368 nan 8.290 nan 0.000 0.411 183 E N 0.700 120.997 120.200 0.162 0.000 2.051 183 E HA -0.140 4.210 4.350 0.000 0.000 0.192 183 E C 2.105 178.807 176.600 0.171 0.000 0.991 183 E CA 1.245 57.746 56.400 0.169 0.000 0.799 183 E CB -0.499 29.291 29.700 0.149 0.000 0.748 183 E HN 0.529 nan 8.360 nan 0.000 0.449 184 L N 0.489 121.800 121.223 0.146 0.000 2.042 184 L HA -0.193 4.147 4.340 0.000 0.000 0.210 184 L C 2.651 179.669 176.870 0.247 0.000 1.076 184 L CA 0.817 55.794 54.840 0.228 0.000 0.749 184 L CB -0.392 41.755 42.059 0.148 0.000 0.893 184 L HN 0.097 nan 8.230 nan 0.000 0.432 185 L N -0.801 120.472 121.223 0.083 0.000 2.056 185 L HA -0.230 4.110 4.340 0.000 0.000 0.207 185 L C 2.452 179.420 176.870 0.164 0.000 1.078 185 L CA 1.112 55.945 54.840 -0.012 0.000 0.749 185 L CB -0.320 41.245 42.059 -0.823 0.000 0.901 185 L HN 0.239 nan 8.230 nan 0.000 0.433 186 L N -0.594 120.784 121.223 0.258 0.000 2.083 186 L HA -0.236 4.104 4.340 0.000 0.000 0.209 186 L C 2.567 179.537 176.870 0.167 0.000 1.083 186 L CA 1.330 56.356 54.840 0.309 0.000 0.752 186 L CB -0.408 41.820 42.059 0.282 0.000 0.899 186 L HN 0.203 nan 8.230 nan 0.000 0.433 187 K N -0.524 119.956 120.400 0.134 0.000 2.097 187 K HA -0.119 4.201 4.320 0.000 0.000 0.205 187 K C 1.984 178.524 176.600 -0.101 0.000 1.050 187 K CA 1.080 57.391 56.287 0.040 0.000 0.938 187 K CB -0.062 32.505 32.500 0.112 0.000 0.718 187 K HN 0.121 nan 8.250 nan 0.000 0.442 188 V N 1.124 120.988 119.914 -0.083 0.000 2.453 188 V HA -0.186 3.934 4.120 0.000 0.000 0.247 188 V C 2.216 178.076 176.094 -0.390 0.000 1.048 188 V CA 1.754 63.870 62.300 -0.308 0.000 1.049 188 V CB -0.340 31.315 31.823 -0.280 0.000 0.672 188 V HN 0.316 nan 8.190 nan 0.000 0.457 189 E N 1.141 121.291 120.200 -0.083 0.000 2.077 189 E HA -0.256 4.094 4.350 0.000 0.000 0.193 189 E C 1.781 178.366 176.600 -0.025 0.000 0.989 189 E CA 1.867 58.309 56.400 0.070 0.000 0.800 189 E CB -0.470 29.418 29.700 0.313 0.000 0.746 189 E HN 0.647 nan 8.360 nan 0.000 0.452 190 D N -1.318 119.064 120.400 -0.030 0.000 2.149 190 D HA -0.154 4.487 4.640 0.000 0.000 0.198 190 D C 1.840 178.078 176.300 -0.104 0.000 0.990 190 D CA 1.338 55.311 54.000 -0.045 0.000 0.839 190 D CB 0.054 40.832 40.800 -0.036 0.000 0.948 190 D HN 0.191 nan 8.370 nan 0.000 0.460 191 M N -0.048 119.440 119.600 -0.187 0.000 2.081 191 M HA -0.068 4.412 4.480 0.000 0.000 0.261 191 M C 1.913 178.087 176.300 -0.210 0.000 1.075 191 M CA 1.383 56.549 55.300 -0.224 0.000 1.133 191 M CB -0.197 32.205 32.600 -0.329 0.000 1.330 191 M HN -0.033 nan 8.290 nan 0.000 0.414 192 K N 0.171 120.395 120.400 -0.293 0.000 2.228 192 K HA -0.022 4.298 4.320 0.000 0.000 0.202 192 K C 0.200 176.753 176.600 -0.079 0.000 1.051 192 K CA 0.275 56.421 56.287 -0.235 0.000 0.960 192 K CB 0.054 32.291 32.500 -0.438 0.000 0.743 192 K HN 0.280 nan 8.250 nan 0.000 0.458 193 K N -0.164 120.213 120.400 -0.038 0.000 3.148 193 K HA -0.186 4.134 4.320 0.000 0.000 0.267 193 K C 0.662 177.319 176.600 0.094 0.000 0.996 193 K CA 0.170 56.481 56.287 0.039 0.000 0.737 193 K CB -1.844 30.659 32.500 0.005 0.000 1.308 193 K HN 0.511 nan 8.250 nan 0.000 0.470 194 G N -0.143 108.782 108.800 0.208 0.000 3.042 194 G HA2 0.293 4.253 3.960 0.000 0.000 0.212 194 G HA3 0.293 4.253 3.960 0.000 0.000 0.212 194 G C 1.071 176.050 174.900 0.131 0.000 1.166 194 G CA 0.431 45.644 45.100 0.188 0.000 0.767 194 G HN 0.806 nan 8.290 nan 0.000 0.546 195 G N -0.524 108.363 108.800 0.146 0.000 2.160 195 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 195 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 195 G C 1.024 175.961 174.900 0.061 0.000 1.008 195 G CA 0.517 45.668 45.100 0.085 0.000 0.724 195 G HN 0.477 nan 8.290 nan 0.000 0.514 196 V N -1.414 118.544 119.914 0.073 0.000 2.446 196 V HA 0.356 4.476 4.120 0.000 0.000 0.244 196 V C 0.973 177.115 176.094 0.079 0.000 1.039 196 V CA 1.851 64.117 62.300 -0.057 0.000 1.045 196 V CB -0.066 31.469 31.823 -0.480 0.000 0.681 196 V HN 0.444 nan 8.190 nan 0.000 0.459 197 F N 1.274 121.244 119.950 0.033 0.000 2.577 197 F HA 0.568 5.095 4.527 0.000 0.000 0.344 197 F C 0.064 175.929 175.800 0.109 0.000 1.145 197 F CA -0.376 57.672 58.000 0.080 0.000 0.996 197 F CB 1.371 40.453 39.000 0.136 0.000 1.248 197 F HN 0.097 nan 8.300 nan 0.000 0.447 198 T N 0.221 114.680 114.554 -0.160 0.000 2.742 198 T HA 0.292 4.642 4.350 0.000 0.000 0.282 198 T C 0.559 175.150 174.700 -0.182 0.000 1.025 198 T CA -0.699 61.359 62.100 -0.071 0.000 1.020 198 T CB 1.475 70.324 68.868 -0.031 0.000 1.317 198 T HN 0.325 nan 8.240 nan 0.000 0.538 199 D N 0.354 120.710 120.400 -0.073 0.000 2.263 199 D HA -0.057 4.583 4.640 0.000 0.000 0.208 199 D C 0.751 176.998 176.300 -0.088 0.000 0.971 199 D CA 1.054 55.018 54.000 -0.059 0.000 0.867 199 D CB 0.025 40.813 40.800 -0.020 0.000 0.929 199 D HN 0.522 nan 8.370 nan 0.000 0.492 200 D N -0.156 120.167 120.400 -0.128 0.000 2.349 200 D HA 0.009 4.649 4.640 0.000 0.000 0.214 200 D C 0.168 176.422 176.300 -0.076 0.000 1.063 200 D CA 0.189 54.083 54.000 -0.176 0.000 0.847 200 D CB 0.397 41.068 40.800 -0.214 0.000 0.933 200 D HN -0.005 nan 8.370 nan 0.000 0.513 201 T N 1.650 116.119 114.554 -0.141 0.000 2.901 201 T HA 0.161 4.511 4.350 0.000 0.000 0.301 201 T C 0.204 174.881 174.700 -0.039 0.000 1.012 201 T CA -0.432 61.571 62.100 -0.162 0.000 1.135 201 T CB 1.209 69.796 68.868 -0.467 0.000 0.936 201 T HN -0.037 nan 8.240 nan 0.000 0.539 202 L N 6.357 127.592 121.223 0.019 0.000 2.331 202 L HA 0.626 4.966 4.340 0.000 0.000 0.278 202 L C -0.293 176.529 176.870 -0.079 0.000 1.106 202 L CA -0.128 54.690 54.840 -0.037 0.000 0.824 202 L CB 0.431 42.453 42.059 -0.061 0.000 1.142 202 L HN 0.512 nan 8.230 nan 0.000 0.443 203 V N 3.056 122.918 119.914 -0.087 0.000 3.160 203 V HA 0.833 4.953 4.120 0.000 0.000 0.310 203 V C -0.955 175.082 176.094 -0.096 0.000 1.181 203 V CA -0.783 61.488 62.300 -0.050 0.000 1.047 203 V CB 1.967 33.815 31.823 0.040 0.000 1.068 203 V HN 0.521 nan 8.190 nan 0.000 0.441 204 V N 1.347 121.197 119.914 -0.106 0.000 2.709 204 V HA 0.671 4.791 4.120 0.000 0.000 0.308 204 V C -0.517 175.461 176.094 -0.193 0.000 1.062 204 V CA -0.506 61.708 62.300 -0.143 0.000 0.901 204 V CB 1.883 33.627 31.823 -0.133 0.000 1.003 204 V HN 0.833 nan 8.190 nan 0.000 0.425 205 V N 5.354 125.091 119.914 -0.295 0.000 2.495 205 V HA 0.574 4.694 4.120 0.000 0.000 0.298 205 V C -0.766 175.131 176.094 -0.328 0.000 1.031 205 V CA -0.612 61.421 62.300 -0.445 0.000 0.871 205 V CB 1.776 32.975 31.823 -1.040 0.000 0.988 205 V HN 0.641 nan 8.190 nan 0.000 0.432 206 L N 4.935 126.006 121.223 -0.253 0.000 2.372 206 L HA 0.919 5.259 4.340 0.000 0.000 0.274 206 L C -0.159 176.625 176.870 -0.144 0.000 0.988 206 L CA -0.376 54.366 54.840 -0.162 0.000 0.833 206 L CB 1.286 43.281 42.059 -0.108 0.000 1.236 206 L HN 0.754 nan 8.230 nan 0.000 0.410 207 A N 4.492 127.232 122.820 -0.133 0.000 2.343 207 A HA 0.789 5.109 4.320 0.000 0.000 0.316 207 A C 0.076 177.666 177.584 0.010 0.000 1.104 207 A CA -0.594 51.417 52.037 -0.043 0.000 0.768 207 A CB 0.707 19.598 19.000 -0.182 0.000 1.213 207 A HN 0.786 nan 8.150 nan 0.000 0.456 208 R N -0.329 120.218 120.500 0.079 0.000 3.336 208 R HA -0.181 4.159 4.340 0.000 0.000 0.260 208 R C 0.483 176.718 176.300 -0.107 0.000 1.032 208 R CA 0.504 56.616 56.100 0.019 0.000 0.693 208 R CB -2.225 28.053 30.300 -0.036 0.000 1.134 208 R HN 1.421 nan 8.270 nan 0.000 0.433 209 A N 0.109 122.911 122.820 -0.029 0.000 2.483 209 A HA 0.450 4.770 4.320 0.000 0.000 0.238 209 A C 1.713 179.272 177.584 -0.041 0.000 1.070 209 A CA 1.021 53.031 52.037 -0.045 0.000 0.770 209 A CB 0.231 19.225 19.000 -0.010 0.000 1.008 209 A HN 1.059 nan 8.150 nan 0.000 0.497 210 G N 0.475 109.238 108.800 -0.061 0.000 2.279 210 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 210 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 210 G C 0.798 175.631 174.900 -0.113 0.000 1.015 210 G CA 0.834 45.930 45.100 -0.007 0.000 0.621 210 G HN 2.172 nan 8.290 nan 0.000 0.506 211 S N 1.011 116.427 115.700 -0.474 0.000 2.624 211 S HA 0.653 5.123 4.470 0.000 0.000 0.263 211 S C 1.508 175.950 174.600 -0.264 0.000 1.287 211 S CA -0.195 57.590 58.200 -0.693 0.000 0.990 211 S CB 1.156 63.615 63.200 -1.235 0.000 0.950 211 S HN 0.294 nan 8.310 nan 0.000 0.561 212 L N 0.583 121.712 121.223 -0.158 0.000 2.217 212 L HA 0.110 4.450 4.340 0.000 0.000 0.211 212 L C 0.536 177.357 176.870 -0.082 0.000 1.107 212 L CA 1.236 56.030 54.840 -0.078 0.000 0.783 212 L CB -1.242 40.798 42.059 -0.032 0.000 0.919 212 L HN 0.700 nan 8.230 nan 0.000 0.442 213 N N 0.698 119.331 118.700 -0.111 0.000 2.918 213 N HA 0.238 4.978 4.740 0.000 0.000 0.270 213 N C -2.325 173.123 175.510 -0.103 0.000 1.536 213 N CA -0.771 52.230 53.050 -0.082 0.000 0.877 213 N CB 1.445 39.901 38.487 -0.051 0.000 1.190 213 N HN 0.175 nan 8.380 nan 0.000 0.492 214 P HA 0.150 nan 4.420 nan 0.000 0.274 214 P C -0.238 177.028 177.300 -0.056 0.000 1.246 214 P CA -0.040 62.997 63.100 -0.106 0.000 0.795 214 P CB 1.009 32.646 31.700 -0.106 0.000 1.006 215 T N 2.045 116.574 114.554 -0.042 0.000 2.728 215 T HA 0.457 4.807 4.350 0.000 0.000 0.296 215 T C 0.277 174.951 174.700 -0.043 0.000 0.940 215 T CA -0.116 61.976 62.100 -0.014 0.000 1.013 215 T CB -0.315 68.572 68.868 0.033 0.000 0.912 215 T HN 0.207 nan 8.240 nan 0.000 0.484 216 I N 4.480 125.035 120.570 -0.026 0.000 2.411 216 I HA 0.483 4.653 4.170 0.000 0.000 0.284 216 I C 0.056 176.158 176.117 -0.025 0.000 1.012 216 I CA -0.844 60.432 61.300 -0.039 0.000 1.119 216 I CB 0.980 38.980 38.000 -0.001 0.000 1.261 216 I HN 0.235 nan 8.210 nan 0.000 0.448 217 R N 4.550 125.013 120.500 -0.062 0.000 2.686 217 R HA 0.861 5.201 4.340 0.000 0.000 0.283 217 R C -1.212 175.045 176.300 -0.073 0.000 0.978 217 R CA -0.926 55.164 56.100 -0.016 0.000 0.897 217 R CB 2.648 33.035 30.300 0.145 0.000 1.192 217 R HN 0.699 nan 8.270 nan 0.000 0.457 218 A N 0.667 123.453 122.820 -0.057 0.000 2.414 218 A HA 0.928 5.248 4.320 0.000 0.000 0.306 218 A C -0.417 177.089 177.584 -0.130 0.000 1.054 218 A CA -0.182 51.794 52.037 -0.102 0.000 0.724 218 A CB 2.221 21.158 19.000 -0.105 0.000 1.267 218 A HN 0.820 nan 8.150 nan 0.000 0.418 219 G N -0.378 108.308 108.800 -0.189 0.000 2.317 219 G HA2 0.460 4.421 3.960 0.000 0.000 0.293 219 G HA3 0.460 4.421 3.960 0.000 0.000 0.293 219 G C -1.784 172.933 174.900 -0.306 0.000 1.287 219 G CA -0.755 44.156 45.100 -0.314 0.000 0.850 219 G HN 0.651 nan 8.290 nan 0.000 0.515 220 Y N 0.036 120.323 120.300 -0.021 0.000 2.309 220 Y HA 0.377 4.927 4.550 0.000 0.000 0.327 220 Y C 2.022 177.902 175.900 -0.033 0.000 1.172 220 Y CA -0.216 57.855 58.100 -0.049 0.000 1.280 220 Y CB 1.221 39.653 38.460 -0.046 0.000 1.234 220 Y HN 0.233 nan 8.280 nan 0.000 0.512 221 V N 2.915 122.874 119.914 0.076 0.000 2.278 221 V HA -0.394 3.726 4.120 0.000 0.000 0.251 221 V C 2.217 178.368 176.094 0.096 0.000 1.062 221 V CA 2.573 64.898 62.300 0.040 0.000 1.038 221 V CB -0.615 31.132 31.823 -0.128 0.000 0.646 221 V HN 0.928 nan 8.190 nan 0.000 0.447 222 K N 0.071 120.519 120.400 0.080 0.000 2.160 222 K HA -0.262 4.058 4.320 0.000 0.000 0.206 222 K C 1.453 178.107 176.600 0.090 0.000 1.047 222 K CA 2.254 58.586 56.287 0.074 0.000 0.930 222 K CB -0.454 32.071 32.500 0.041 0.000 0.720 222 K HN 0.448 nan 8.250 nan 0.000 0.450 223 D N 0.364 120.835 120.400 0.117 0.000 2.301 223 D HA 0.010 4.650 4.640 0.000 0.000 0.206 223 D C 1.726 178.085 176.300 0.097 0.000 0.979 223 D CA 0.605 54.664 54.000 0.099 0.000 0.874 223 D CB 0.153 41.019 40.800 0.110 0.000 0.968 223 D HN 0.150 nan 8.370 nan 0.000 0.510 224 L N 0.615 121.924 121.223 0.143 0.000 2.477 224 L HA 0.200 4.541 4.340 0.000 0.000 0.220 224 L C 2.099 179.120 176.870 0.252 0.000 1.106 224 L CA 0.234 55.214 54.840 0.234 0.000 0.851 224 L CB -0.159 42.103 42.059 0.339 0.000 0.994 224 L HN -0.069 nan 8.230 nan 0.000 0.462 225 I N -0.424 120.264 120.570 0.196 0.000 2.502 225 I HA -0.307 3.863 4.170 0.000 0.000 0.258 225 I C 1.950 178.153 176.117 0.144 0.000 1.172 225 I CA 1.517 62.936 61.300 0.198 0.000 1.430 225 I CB 0.048 38.151 38.000 0.171 0.000 1.086 225 I HN 0.235 nan 8.210 nan 0.000 0.440 226 R N -0.108 120.436 120.500 0.073 0.000 2.508 226 R HA 0.187 4.527 4.340 0.000 0.000 0.300 226 R C 0.285 176.535 176.300 -0.083 0.000 0.970 226 R CA -0.201 55.910 56.100 0.018 0.000 1.102 226 R CB 0.321 30.634 30.300 0.021 0.000 1.246 226 R HN 0.354 nan 8.270 nan 0.000 0.539 227 E N 1.604 121.689 120.200 -0.193 0.000 2.366 227 E HA -0.036 4.314 4.350 0.000 0.000 0.266 227 E C -0.900 175.264 176.600 -0.727 0.000 1.051 227 E CA -0.251 55.873 56.400 -0.460 0.000 0.884 227 E CB 0.809 30.153 29.700 -0.594 0.000 1.006 227 E HN -0.125 nan 8.360 nan 0.000 0.417 228 D N 3.190 123.263 120.400 -0.545 0.000 2.313 228 D HA 0.084 4.724 4.640 0.000 0.000 0.239 228 D C -0.626 175.401 176.300 -0.455 0.000 1.142 228 D CA -0.258 53.519 54.000 -0.372 0.000 0.847 228 D CB 0.257 40.969 40.800 -0.146 0.000 1.082 228 D HN 0.329 nan 8.370 nan 0.000 0.480 229 F N 2.444 122.409 119.950 0.024 0.000 2.641 229 F HA 0.398 4.925 4.527 0.000 0.000 0.302 229 F C 1.645 177.433 175.800 -0.020 0.000 1.098 229 F CA 0.329 58.278 58.000 -0.084 0.000 1.318 229 F CB 0.013 38.824 39.000 -0.315 0.000 1.035 229 F HN 0.599 nan 8.300 nan 0.000 0.551 230 G N 0.157 109.074 108.800 0.196 0.000 2.698 230 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 230 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 230 G C -0.844 174.256 174.900 0.332 0.000 1.345 230 G CA -1.040 44.182 45.100 0.204 0.000 0.871 230 G HN 0.040 nan 8.290 nan 0.000 0.540 231 D N 2.121 122.661 120.400 0.233 0.000 2.368 231 D HA 0.401 5.041 4.640 0.000 0.000 0.240 231 D C -1.345 175.081 176.300 0.211 0.000 1.169 231 D CA 0.065 54.176 54.000 0.185 0.000 0.906 231 D CB 0.650 41.524 40.800 0.123 0.000 1.187 231 D HN 0.363 nan 8.370 nan 0.000 0.435 232 P HA 0.189 nan 4.420 nan 0.000 0.275 232 P C -2.574 174.729 177.300 0.005 0.000 1.266 232 P CA -1.035 61.999 63.100 -0.111 0.000 0.793 232 P CB -0.171 31.432 31.700 -0.162 0.000 1.074 233 P HA 0.262 nan 4.420 nan 0.000 0.276 233 P C -0.755 176.691 177.300 0.243 0.000 1.244 233 P CA 0.065 63.192 63.100 0.044 0.000 0.801 233 P CB 0.903 32.631 31.700 0.047 0.000 1.006 234 H N -0.028 119.074 119.070 0.053 0.000 2.797 234 H HA 0.664 5.220 4.556 0.000 0.000 0.372 234 H C -0.100 175.224 175.328 -0.006 0.000 1.168 234 H CA -1.109 54.947 56.048 0.014 0.000 1.163 234 H CB 2.171 31.942 29.762 0.015 0.000 1.778 234 H HN 0.369 nan 8.280 nan 0.000 0.551 235 I N -0.162 120.449 120.570 0.068 0.000 2.865 235 I HA 0.482 4.652 4.170 0.000 0.000 0.302 235 I C -1.761 174.310 176.117 -0.076 0.000 1.140 235 I CA -1.206 60.084 61.300 -0.017 0.000 1.021 235 I CB 2.215 40.170 38.000 -0.075 0.000 1.233 235 I HN 0.250 nan 8.210 nan 0.000 0.427 236 L N 5.564 126.736 121.223 -0.085 0.000 2.346 236 L HA 0.731 5.071 4.340 0.000 0.000 0.274 236 L C -1.277 175.554 176.870 -0.065 0.000 1.007 236 L CA -0.382 54.408 54.840 -0.084 0.000 0.818 236 L CB 1.686 43.710 42.059 -0.058 0.000 1.284 236 L HN 0.634 nan 8.230 nan 0.000 0.424 237 I N 4.939 125.480 120.570 -0.048 0.000 2.498 237 I HA 0.417 4.587 4.170 0.000 0.000 0.290 237 I C -1.016 175.089 176.117 -0.020 0.000 1.032 237 I CA -0.877 60.410 61.300 -0.020 0.000 1.073 237 I CB 2.196 40.190 38.000 -0.011 0.000 1.251 237 I HN 0.215 nan 8.210 nan 0.000 0.426 238 V N 7.790 127.704 119.914 0.000 0.000 2.293 238 V HA 0.310 4.430 4.120 0.000 0.000 0.275 238 V C -2.234 173.827 176.094 -0.056 0.000 1.021 238 V CA -1.740 60.573 62.300 0.022 0.000 0.815 238 V CB 0.905 32.797 31.823 0.114 0.000 1.025 238 V HN 0.531 nan 8.190 nan 0.000 0.448 239 P HA 0.277 nan 4.420 nan 0.000 0.272 239 P C 0.528 177.858 177.300 0.050 0.000 1.230 239 P CA 0.285 63.310 63.100 -0.125 0.000 0.788 239 P CB 0.961 32.492 31.700 -0.281 0.000 0.949 240 G N 1.025 109.961 108.800 0.228 0.000 2.882 240 G HA2 0.254 4.214 3.960 0.000 0.000 0.164 240 G HA3 0.254 4.214 3.960 0.000 0.000 0.164 240 G C -0.551 174.360 174.900 0.018 0.000 1.429 240 G CA -0.467 44.642 45.100 0.016 0.000 1.059 240 G HN 0.501 nan 8.290 nan 0.000 0.581 241 K N 0.033 120.409 120.400 -0.040 0.000 2.412 241 K HA 0.291 4.611 4.320 0.000 0.000 0.281 241 K C -0.250 176.356 176.600 0.010 0.000 1.027 241 K CA -0.103 56.166 56.287 -0.031 0.000 0.989 241 K CB 0.135 32.597 32.500 -0.063 0.000 0.935 241 K HN 0.207 nan 8.250 nan 0.000 0.475 242 L N 3.898 125.128 121.223 0.011 0.000 2.357 242 L HA 0.283 4.623 4.340 0.000 0.000 0.273 242 L C 0.125 176.997 176.870 0.005 0.000 1.080 242 L CA -0.960 53.901 54.840 0.036 0.000 0.803 242 L CB 0.958 43.012 42.059 -0.008 0.000 1.174 242 L HN 0.698 nan 8.230 nan 0.000 0.443 243 H N 0.983 120.020 119.070 -0.055 0.000 2.505 243 H HA 0.200 4.756 4.556 0.000 0.000 0.355 243 H C 1.023 176.341 175.328 -0.017 0.000 1.179 243 H CA -0.379 55.661 56.048 -0.013 0.000 1.343 243 H CB 1.194 30.971 29.762 0.025 0.000 1.501 243 H HN 0.407 nan 8.280 nan 0.000 0.569 244 I N 1.700 122.334 120.570 0.107 0.000 2.151 244 I HA -0.264 3.906 4.170 0.000 0.000 0.243 244 I C 2.474 178.639 176.117 0.079 0.000 1.080 244 I CA 1.329 62.671 61.300 0.070 0.000 1.339 244 I CB -0.876 37.163 38.000 0.065 0.000 1.039 244 I HN 0.449 nan 8.210 nan 0.000 0.409 245 V N 0.816 120.803 119.914 0.120 0.000 2.626 245 V HA -0.231 3.889 4.120 0.000 0.000 0.252 245 V C 2.389 178.519 176.094 0.061 0.000 1.067 245 V CA 1.688 64.053 62.300 0.110 0.000 1.081 245 V CB -0.285 31.634 31.823 0.161 0.000 0.686 245 V HN 0.437 nan 8.190 nan 0.000 0.468 246 E N 0.214 120.395 120.200 -0.032 0.000 2.047 246 E HA -0.141 4.209 4.350 0.000 0.000 0.191 246 E C 2.340 178.926 176.600 -0.023 0.000 0.987 246 E CA 1.248 57.574 56.400 -0.124 0.000 0.799 246 E CB -0.388 29.169 29.700 -0.239 0.000 0.752 246 E HN 0.671 nan 8.360 nan 0.000 0.449 247 A N 1.630 124.443 122.820 -0.011 0.000 1.883 247 A HA -0.277 4.043 4.320 0.000 0.000 0.217 247 A C 1.959 179.555 177.584 0.019 0.000 1.186 247 A CA 1.721 53.754 52.037 -0.007 0.000 0.624 247 A CB -0.538 18.458 19.000 -0.006 0.000 0.822 247 A HN 0.183 nan 8.150 nan 0.000 0.444 248 E N -1.839 118.386 120.200 0.042 0.000 2.085 248 E HA -0.234 4.116 4.350 0.000 0.000 0.194 248 E C 1.904 178.541 176.600 0.062 0.000 0.994 248 E CA 1.604 58.031 56.400 0.044 0.000 0.801 248 E CB -0.315 29.419 29.700 0.056 0.000 0.743 248 E HN 0.787 nan 8.360 nan 0.000 0.453 249 Y N 1.246 121.526 120.300 -0.032 0.000 2.200 249 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 249 Y C 1.940 177.808 175.900 -0.053 0.000 1.137 249 Y CA 1.256 59.335 58.100 -0.035 0.000 1.163 249 Y CB -0.142 38.298 38.460 -0.033 0.000 0.988 249 Y HN -0.044 nan 8.280 nan 0.000 0.518 250 L N -1.259 120.078 121.223 0.189 0.000 2.079 250 L HA -0.247 4.093 4.340 0.000 0.000 0.210 250 L C 2.288 179.142 176.870 -0.026 0.000 1.081 250 L CA 1.271 56.156 54.840 0.074 0.000 0.752 250 L CB -0.755 41.301 42.059 -0.004 0.000 0.896 250 L HN 0.145 nan 8.230 nan 0.000 0.433 251 V N -0.687 119.205 119.914 -0.037 0.000 2.323 251 V HA -0.176 3.944 4.120 0.000 0.000 0.244 251 V C 2.441 178.487 176.094 -0.081 0.000 1.041 251 V CA 1.490 63.755 62.300 -0.057 0.000 1.025 251 V CB -0.337 31.462 31.823 -0.041 0.000 0.656 251 V HN 0.401 nan 8.190 nan 0.000 0.451 252 E N -0.348 119.788 120.200 -0.106 0.000 2.152 252 E HA -0.053 4.297 4.350 0.000 0.000 0.192 252 E C 2.013 178.485 176.600 -0.213 0.000 0.983 252 E CA 1.025 57.340 56.400 -0.141 0.000 0.818 252 E CB 0.101 29.718 29.700 -0.139 0.000 0.758 252 E HN 0.451 nan 8.360 nan 0.000 0.467 253 I N -0.503 119.869 120.570 -0.330 0.000 3.445 253 I HA 0.093 4.263 4.170 0.000 0.000 0.288 253 I C 1.785 177.782 176.117 -0.200 0.000 1.198 253 I CA 0.431 61.499 61.300 -0.388 0.000 1.417 253 I CB -0.592 36.851 38.000 -0.929 0.000 1.205 253 I HN -0.148 nan 8.210 nan 0.000 0.448 254 A N 0.290 123.034 122.820 -0.127 0.000 2.387 254 A HA 0.484 4.804 4.320 0.000 0.000 0.234 254 A C 1.654 179.209 177.584 -0.049 0.000 1.253 254 A CA 0.511 52.517 52.037 -0.050 0.000 0.894 254 A CB -0.560 18.438 19.000 -0.003 0.000 0.963 254 A HN 0.498 nan 8.150 nan 0.000 0.508 255 G N -0.758 108.003 108.800 -0.064 0.000 2.225 255 G HA2 0.025 3.985 3.960 0.000 0.000 0.267 255 G HA3 0.025 3.985 3.960 0.000 0.000 0.267 255 G C 0.514 175.380 174.900 -0.057 0.000 1.024 255 G CA 0.563 45.632 45.100 -0.052 0.000 0.784 255 G HN 1.571 nan 8.290 nan 0.000 0.507 256 A N -0.067 122.708 122.820 -0.074 0.000 2.406 256 A HA 0.658 4.978 4.320 0.000 0.000 0.243 256 A C -1.380 176.143 177.584 -0.102 0.000 1.082 256 A CA -0.822 51.148 52.037 -0.113 0.000 0.786 256 A CB 0.301 19.223 19.000 -0.130 0.000 1.029 256 A HN 0.207 nan 8.150 nan 0.000 0.495 257 P HA 0.108 nan 4.420 nan 0.000 0.267 257 P C 0.416 177.690 177.300 -0.044 0.000 1.209 257 P CA 0.029 63.087 63.100 -0.069 0.000 0.763 257 P CB 0.402 32.068 31.700 -0.058 0.000 0.816 258 R N 3.115 123.604 120.500 -0.018 0.000 2.276 258 R HA -0.217 4.123 4.340 0.000 0.000 0.243 258 R C 1.747 178.050 176.300 0.005 0.000 1.161 258 R CA 1.472 57.565 56.100 -0.010 0.000 1.007 258 R CB -0.326 29.971 30.300 -0.005 0.000 0.867 258 R HN 0.664 nan 8.270 nan 0.000 0.472 259 E N 1.446 121.662 120.200 0.028 0.000 2.338 259 E HA -0.179 4.171 4.350 0.000 0.000 0.197 259 E C 1.835 178.465 176.600 0.050 0.000 1.007 259 E CA 1.132 57.563 56.400 0.052 0.000 0.849 259 E CB -0.453 29.306 29.700 0.098 0.000 0.774 259 E HN 0.630 nan 8.360 nan 0.000 0.506 260 I N -1.519 119.063 120.570 0.021 0.000 3.291 260 I HA -0.046 4.124 4.170 0.000 0.000 0.279 260 I C 1.975 178.091 176.117 -0.001 0.000 1.294 260 I CA 0.313 61.617 61.300 0.007 0.000 1.428 260 I CB -0.144 37.822 38.000 -0.058 0.000 1.070 260 I HN -0.017 nan 8.210 nan 0.000 0.478 261 L N 0.698 121.920 121.223 -0.000 0.000 2.131 261 L HA -0.065 4.275 4.340 0.000 0.000 0.210 261 L C 1.100 177.973 176.870 0.005 0.000 1.092 261 L CA 0.900 55.740 54.840 0.001 0.000 0.759 261 L CB -0.408 41.653 42.059 0.002 0.000 0.903 261 L HN 0.201 nan 8.230 nan 0.000 0.435 262 R N 0.385 120.891 120.500 0.009 0.000 2.429 262 R HA 0.205 4.545 4.340 0.000 0.000 0.302 262 R C -0.772 175.531 176.300 0.005 0.000 1.268 262 R CA -0.095 56.009 56.100 0.007 0.000 1.090 262 R CB 0.133 30.439 30.300 0.010 0.000 1.102 262 R HN -0.116 nan 8.270 nan 0.000 0.522 263 V N 3.041 122.953 119.914 -0.003 0.000 2.686 263 V HA 0.084 4.205 4.120 0.000 0.000 0.295 263 V C 0.636 176.721 176.094 -0.015 0.000 1.055 263 V CA -0.472 61.822 62.300 -0.011 0.000 1.050 263 V CB 1.213 33.022 31.823 -0.023 0.000 0.984 263 V HN 0.660 nan 8.190 nan 0.000 0.482 264 N N 3.613 122.304 118.700 -0.016 0.000 3.034 264 N HA 0.192 4.932 4.740 0.000 0.000 0.265 264 N C 0.106 175.600 175.510 -0.028 0.000 1.166 264 N CA -0.130 52.909 53.050 -0.018 0.000 1.081 264 N CB 1.119 39.597 38.487 -0.015 0.000 1.378 264 N HN 0.662 nan 8.380 nan 0.000 0.520 265 V N 0.000 119.894 119.914 -0.033 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 265 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556