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 2ghs_1_A DATA FIRST_RESID 20 DATA SEQUENCE LATVFPFAGR VLDETPXLLG EGPTFDPASG TAWWFNILER ELHELHLASG DATA SEQUENCE RKTVHALPFX GSALAKISDS KQLIASDDGL FLRDTATGVL TLHAELESDL DATA SEQUENCE PGNRSNDGRX HPSGALWIGT XGRKAETGAG SIYHVAKGKV TKLFADISIP DATA SEQUENCE NSICFSPDGT TGYFVDTKVN RLXRVPLDAR TGLPTGKAEV FIDSTGIKGG DATA SEQUENCE XDGSVCDAEG HIWNARWGEG AVDRYDTDGN HIARYEVPGK QTTCPAFIGP DATA SEQUENCE DASRLLVTSA REHLDDDAIT ANPQHGLTFE LGIEVKGRFE PLYRL 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.745 176.870 -0.209 0.000 1.165 20 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 20 L CB 0.000 nan 42.059 nan 0.000 0.961 21 A N 0.482 123.098 122.820 -0.341 0.000 2.531 21 A HA 0.554 4.874 4.320 0.000 0.000 0.236 21 A C 0.647 178.038 177.584 -0.322 0.000 1.062 21 A CA 0.772 52.520 52.037 -0.482 0.000 0.760 21 A CB -0.525 17.873 19.000 -1.004 0.000 0.995 21 A HN 1.768 nan 8.150 nan 0.000 0.501 22 T N 2.268 116.664 114.554 -0.264 0.000 2.851 22 T HA 0.390 4.740 4.350 0.000 0.000 0.298 22 T C 0.124 174.651 174.700 -0.288 0.000 0.977 22 T CA -0.178 61.763 62.100 -0.265 0.000 1.126 22 T CB 0.655 69.380 68.868 -0.237 0.000 0.916 22 T HN 0.410 nan 8.240 nan 0.000 0.529 23 V N 4.526 124.242 119.914 -0.330 0.000 2.407 23 V HA 0.396 4.516 4.120 0.000 0.000 0.278 23 V C -0.561 175.314 176.094 -0.365 0.000 1.037 23 V CA -0.618 61.536 62.300 -0.242 0.000 0.900 23 V CB 0.504 32.226 31.823 -0.168 0.000 0.983 23 V HN 0.740 nan 8.190 nan 0.000 0.459 24 F N 6.005 125.814 119.950 -0.235 0.000 2.325 24 F HA 0.488 5.015 4.527 0.000 0.000 0.369 24 F C -2.062 173.732 175.800 -0.010 0.000 1.095 24 F CA -2.620 55.308 58.000 -0.120 0.000 1.082 24 F CB 1.152 40.075 39.000 -0.128 0.000 1.289 24 F HN 0.341 nan 8.300 nan 0.000 0.462 25 P HA -0.069 nan 4.420 nan 0.000 0.270 25 P C -0.383 177.034 177.300 0.195 0.000 1.223 25 P CA -0.186 62.982 63.100 0.114 0.000 0.785 25 P CB 0.504 32.231 31.700 0.045 0.000 0.923 26 F N 1.881 121.841 119.950 0.016 0.000 2.504 26 F HA 0.353 4.880 4.527 -0.001 0.000 0.369 26 F C 0.642 176.451 175.800 0.015 0.000 1.082 26 F CA 0.089 58.091 58.000 0.004 0.000 1.216 26 F CB 0.166 39.114 39.000 -0.087 0.000 1.108 26 F HN 0.340 nan 8.300 nan 0.000 0.554 27 A N 4.786 127.266 122.820 -0.568 0.000 2.568 27 A HA 0.540 4.860 4.320 0.000 0.000 0.287 27 A C 0.567 177.750 177.584 -0.669 0.000 0.967 27 A CA 0.190 51.947 52.037 -0.467 0.000 1.004 27 A CB -0.751 18.145 19.000 -0.172 0.000 1.233 27 A HN 0.909 nan 8.150 nan 0.000 0.513 28 G N 0.584 108.516 108.800 -1.446 0.000 2.773 28 G HA2 0.608 4.568 3.960 0.000 0.000 0.186 28 G HA3 0.608 4.568 3.960 0.000 0.000 0.186 28 G C 0.064 174.692 174.900 -0.453 0.000 1.411 28 G CA -0.456 44.137 45.100 -0.846 0.000 1.054 28 G HN 0.733 nan 8.290 nan 0.000 0.579 29 R N -2.233 118.286 120.500 0.032 0.000 2.799 29 R HA 0.618 4.958 4.340 0.000 0.000 0.270 29 R C -1.757 174.774 176.300 0.385 0.000 1.010 29 R CA -0.791 55.433 56.100 0.207 0.000 0.916 29 R CB 1.542 31.888 30.300 0.077 0.000 1.228 29 R HN 0.267 nan 8.270 nan 0.000 0.469 30 V N 3.111 123.193 119.914 0.280 0.000 2.432 30 V HA 0.115 4.235 4.120 0.000 0.000 0.271 30 V C 1.311 177.424 176.094 0.032 0.000 1.046 30 V CA -0.302 62.079 62.300 0.135 0.000 0.945 30 V CB 0.992 32.862 31.823 0.078 0.000 0.992 30 V HN 0.685 nan 8.190 nan 0.000 0.471 31 L N 2.326 123.522 121.223 -0.046 0.000 2.209 31 L HA 0.235 4.575 4.340 0.000 0.000 0.207 31 L C 0.521 177.386 176.870 -0.009 0.000 1.094 31 L CA 0.903 55.727 54.840 -0.027 0.000 0.790 31 L CB 0.193 42.221 42.059 -0.052 0.000 0.932 31 L HN 0.683 nan 8.230 nan 0.000 0.447 32 D N -1.065 119.288 120.400 -0.079 0.000 2.890 32 D HA 0.097 4.737 4.640 0.000 0.000 0.233 32 D C 0.355 176.605 176.300 -0.083 0.000 1.306 32 D CA -0.240 53.759 54.000 -0.002 0.000 0.929 32 D CB 1.390 42.289 40.800 0.166 0.000 1.512 32 D HN -0.116 nan 8.370 nan 0.000 0.568 33 E N 1.488 121.669 120.200 -0.031 0.000 2.482 33 E HA 0.035 4.385 4.350 0.000 0.000 0.196 33 E C 0.102 176.688 176.600 -0.024 0.000 1.047 33 E CA 0.493 56.870 56.400 -0.039 0.000 0.869 33 E CB 0.111 29.808 29.700 -0.005 0.000 0.836 33 E HN 0.418 nan 8.360 nan 0.000 0.520 34 T N 4.463 119.020 114.554 0.006 0.000 2.799 34 T HA 0.166 4.517 4.350 0.000 0.000 0.296 34 T C -2.088 172.608 174.700 -0.006 0.000 0.947 34 T CA -1.125 60.991 62.100 0.027 0.000 1.141 34 T CB 1.097 70.017 68.868 0.087 0.000 0.891 34 T HN 0.040 nan 8.240 nan 0.000 0.533 38 L N 1.863 123.149 121.223 0.104 0.000 2.492 38 L HA 0.798 5.138 4.340 0.000 0.000 0.259 38 L C -0.078 176.900 176.870 0.179 0.000 1.229 38 L CA 0.093 55.023 54.840 0.150 0.000 0.903 38 L CB 0.618 42.763 42.059 0.142 0.000 1.114 38 L HN 0.221 nan 8.230 nan 0.000 0.494 39 G N 2.086 110.971 108.800 0.142 0.000 2.378 39 G HA2 0.515 4.475 3.960 0.000 0.000 0.255 39 G HA3 0.515 4.475 3.960 0.000 0.000 0.255 39 G C -0.438 174.577 174.900 0.191 0.000 1.270 39 G CA 0.051 45.241 45.100 0.149 0.000 0.876 39 G HN 0.465 nan 8.290 nan 0.000 0.521 40 E N 0.057 120.438 120.200 0.302 0.000 2.429 40 E HA 0.467 4.818 4.350 0.000 0.000 0.280 40 E C 0.367 177.226 176.600 0.431 0.000 1.068 40 E CA 0.023 56.603 56.400 0.299 0.000 0.837 40 E CB 1.422 31.274 29.700 0.254 0.000 1.357 40 E HN 1.229 nan 8.360 nan 0.000 0.455 41 G N 2.028 111.040 108.800 0.353 0.000 2.249 41 G HA2 -0.188 3.772 3.960 0.000 0.000 0.273 41 G HA3 -0.188 3.772 3.960 0.000 0.000 0.273 41 G C -2.210 172.968 174.900 0.462 0.000 1.036 41 G CA 0.236 45.594 45.100 0.430 0.000 0.824 41 G HN 0.211 nan 8.290 nan 0.000 0.504 42 P HA 0.474 nan 4.420 nan 0.000 0.271 42 P C 0.157 177.658 177.300 0.336 0.000 1.218 42 P CA 0.515 63.844 63.100 0.381 0.000 0.780 42 P CB 1.864 33.695 31.700 0.218 0.000 0.901 43 T N 1.136 115.931 114.554 0.401 0.000 2.769 43 T HA 0.583 4.933 4.350 0.000 0.000 0.306 43 T C -2.169 172.836 174.700 0.507 0.000 1.400 43 T CA -0.453 61.877 62.100 0.384 0.000 1.007 43 T CB 0.716 69.772 68.868 0.313 0.000 1.392 43 T HN 0.163 nan 8.240 nan 0.000 0.500 44 F N 2.341 122.472 119.950 0.301 0.000 2.540 44 F HA 0.596 5.124 4.527 0.000 0.000 0.317 44 F C -0.868 175.068 175.800 0.228 0.000 1.104 44 F CA -1.159 57.014 58.000 0.287 0.000 0.913 44 F CB 1.785 40.954 39.000 0.281 0.000 1.170 44 F HN 0.466 nan 8.300 nan 0.000 0.450 45 D N 7.831 128.000 120.400 -0.384 0.000 2.443 45 D HA 0.323 4.963 4.640 0.000 0.000 0.221 45 D C -1.865 173.912 176.300 -0.871 0.000 1.097 45 D CA -2.520 51.232 54.000 -0.413 0.000 0.865 45 D CB 1.797 42.559 40.800 -0.063 0.000 1.034 45 D HN 0.242 nan 8.370 nan 0.000 0.511 46 P HA -0.091 nan 4.420 nan 0.000 0.220 46 P C 1.032 178.110 177.300 -0.369 0.000 1.148 46 P CA 0.590 63.275 63.100 -0.691 0.000 0.803 46 P CB 0.326 31.328 31.700 -1.164 0.000 0.782 47 A N 0.866 123.517 122.820 -0.283 0.000 1.969 47 A HA -0.102 4.218 4.320 0.000 0.000 0.218 47 A C 2.278 179.804 177.584 -0.096 0.000 1.169 47 A CA 2.121 54.070 52.037 -0.147 0.000 0.635 47 A CB -1.166 17.770 19.000 -0.106 0.000 0.810 47 A HN 0.398 nan 8.150 nan 0.000 0.445 48 S N -2.427 113.205 115.700 -0.113 0.000 2.524 48 S HA 0.407 4.878 4.470 0.000 0.000 0.215 48 S C 1.231 175.824 174.600 -0.011 0.000 0.986 48 S CA 0.960 59.145 58.200 -0.025 0.000 0.911 48 S CB -0.145 63.070 63.200 0.025 0.000 0.805 48 S HN 1.903 nan 8.310 nan 0.000 0.501 49 G N 1.088 109.772 108.800 -0.193 0.000 2.272 49 G HA2 -0.192 3.769 3.960 0.000 0.000 0.280 49 G HA3 -0.192 3.769 3.960 0.000 0.000 0.280 49 G C -0.083 174.725 174.900 -0.154 0.000 1.067 49 G CA 0.321 45.331 45.100 -0.151 0.000 0.902 49 G HN 0.630 nan 8.290 nan 0.000 0.500 50 T N 0.130 114.476 114.554 -0.346 0.000 2.812 50 T HA 0.732 5.083 4.350 0.000 0.000 0.282 50 T C 0.374 175.001 174.700 -0.122 0.000 0.990 50 T CA 0.334 62.316 62.100 -0.197 0.000 0.960 50 T CB 1.855 70.589 68.868 -0.224 0.000 0.948 50 T HN 1.344 nan 8.240 nan 0.000 0.438 51 A N 3.057 125.940 122.820 0.106 0.000 2.310 51 A HA 0.741 5.061 4.320 0.000 0.000 0.299 51 A C -1.246 176.330 177.584 -0.013 0.000 1.147 51 A CA -0.646 51.587 52.037 0.327 0.000 0.818 51 A CB 0.434 19.728 19.000 0.490 0.000 1.096 51 A HN 0.854 nan 8.150 nan 0.000 0.495 52 W N 0.787 122.218 121.300 0.218 0.000 2.819 52 W HA 0.656 5.316 4.660 0.000 0.000 0.337 52 W C -0.568 176.070 176.519 0.198 0.000 1.077 52 W CA 0.053 57.401 57.345 0.005 0.000 1.226 52 W CB 1.444 30.860 29.460 -0.074 0.000 1.419 52 W HN 0.929 nan 8.180 nan 0.000 0.502 53 W N 1.189 122.560 121.300 0.117 0.000 2.959 53 W HA 0.794 5.454 4.660 0.001 0.000 0.358 53 W C -2.223 174.228 176.519 -0.113 0.000 1.228 53 W CA -1.853 55.516 57.345 0.041 0.000 1.183 53 W CB 0.471 29.995 29.460 0.106 0.000 1.467 53 W HN 0.136 nan 8.180 nan 0.000 0.578 54 F N 1.627 121.866 119.950 0.481 0.000 2.507 54 F HA 0.393 4.920 4.527 -0.000 0.000 0.327 54 F C 0.252 176.279 175.800 0.379 0.000 1.068 54 F CA -0.999 57.218 58.000 0.360 0.000 0.965 54 F CB 1.630 40.791 39.000 0.270 0.000 1.192 54 F HN 0.365 nan 8.300 nan 0.000 0.476 55 N N 2.378 121.389 118.700 0.517 0.000 2.699 55 N HA 0.323 5.063 4.740 0.000 0.000 0.232 55 N C 0.746 176.439 175.510 0.305 0.000 1.027 55 N CA 0.001 53.258 53.050 0.344 0.000 0.920 55 N CB 0.191 38.859 38.487 0.302 0.000 1.148 55 N HN 0.629 nan 8.380 nan 0.000 0.509 56 I N 1.697 122.425 120.570 0.264 0.000 2.099 56 I HA -0.310 3.860 4.170 0.000 0.000 0.239 56 I C 1.667 177.871 176.117 0.146 0.000 1.066 56 I CA 1.203 62.618 61.300 0.192 0.000 1.324 56 I CB 0.010 38.084 38.000 0.124 0.000 1.037 56 I HN 0.487 nan 8.210 nan 0.000 0.401 57 L N 0.023 121.318 121.223 0.120 0.000 2.275 57 L HA -0.111 4.229 4.340 0.000 0.000 0.215 57 L C 1.888 178.812 176.870 0.090 0.000 1.119 57 L CA 0.823 55.715 54.840 0.087 0.000 0.790 57 L CB -0.445 41.651 42.059 0.061 0.000 0.919 57 L HN 0.286 nan 8.230 nan 0.000 0.443 58 E N 0.530 120.799 120.200 0.114 0.000 2.474 58 E HA 0.076 4.426 4.350 0.000 0.000 0.195 58 E C 0.002 176.666 176.600 0.106 0.000 1.039 58 E CA -0.128 56.334 56.400 0.103 0.000 0.881 58 E CB 0.385 30.154 29.700 0.115 0.000 0.970 58 E HN 0.312 nan 8.360 nan 0.000 0.486 59 R N 1.122 121.702 120.500 0.133 0.000 3.332 59 R HA -0.165 4.175 4.340 0.000 0.000 0.263 59 R C -0.640 175.735 176.300 0.124 0.000 1.053 59 R CA 0.659 56.832 56.100 0.123 0.000 0.705 59 R CB -2.001 28.326 30.300 0.045 0.000 1.166 59 R HN 0.235 nan 8.270 nan 0.000 0.427 60 E N 0.507 120.832 120.200 0.207 0.000 2.238 60 E HA 0.458 4.808 4.350 0.000 0.000 0.267 60 E C -0.928 175.807 176.600 0.226 0.000 0.887 60 E CA -1.129 55.359 56.400 0.147 0.000 0.769 60 E CB 1.851 31.628 29.700 0.128 0.000 1.187 60 E HN 0.039 nan 8.360 nan 0.000 0.416 61 L N 3.288 124.543 121.223 0.052 0.000 2.298 61 L HA 0.297 4.637 4.340 0.000 0.000 0.284 61 L C -1.153 175.603 176.870 -0.189 0.000 1.013 61 L CA -0.314 54.484 54.840 -0.070 0.000 0.824 61 L CB 0.626 42.682 42.059 -0.006 0.000 1.221 61 L HN 0.556 nan 8.230 nan 0.000 0.418 62 H N 3.984 122.800 119.070 -0.423 0.000 2.473 62 H HA 0.398 4.954 4.556 0.001 0.000 0.327 62 H C -0.980 173.858 175.328 -0.816 0.000 1.105 62 H CA -0.450 55.162 56.048 -0.726 0.000 1.280 62 H CB 1.988 30.936 29.762 -1.358 0.000 1.450 62 H HN 0.626 nan 8.280 nan 0.000 0.492 63 E N 3.144 122.930 120.200 -0.689 0.000 2.246 63 E HA 0.289 4.639 4.350 0.000 0.000 0.266 63 E C -1.727 174.508 176.600 -0.608 0.000 0.880 63 E CA -0.933 54.926 56.400 -0.901 0.000 0.762 63 E CB 1.567 30.723 29.700 -0.907 0.000 1.180 63 E HN 0.244 nan 8.360 nan 0.000 0.416 64 L N 5.176 126.106 121.223 -0.488 0.000 2.404 64 L HA 0.286 4.626 4.340 0.000 0.000 0.272 64 L C -1.272 175.544 176.870 -0.090 0.000 0.980 64 L CA -0.551 54.193 54.840 -0.161 0.000 0.836 64 L CB 1.462 43.579 42.059 0.097 0.000 1.238 64 L HN 0.666 nan 8.230 nan 0.000 0.408 65 H N 5.768 124.762 119.070 -0.126 0.000 2.864 65 H HA 0.182 4.738 4.556 0.000 0.000 0.281 65 H C 0.596 175.935 175.328 0.019 0.000 1.093 65 H CA 0.073 56.083 56.048 -0.063 0.000 1.453 65 H CB 1.077 30.797 29.762 -0.070 0.000 1.462 65 H HN 0.826 nan 8.280 nan 0.000 0.480 66 L N 4.258 125.297 121.223 -0.306 0.000 2.017 66 L HA -0.178 4.162 4.340 0.000 0.000 0.208 66 L C 2.692 179.480 176.870 -0.137 0.000 1.073 66 L CA 1.355 56.122 54.840 -0.122 0.000 0.745 66 L CB -0.580 41.472 42.059 -0.011 0.000 0.894 66 L HN 0.652 nan 8.230 nan 0.000 0.432 67 A N -0.092 122.559 122.820 -0.282 0.000 1.933 67 A HA -0.191 4.129 4.320 0.000 0.000 0.218 67 A C 2.443 180.048 177.584 0.035 0.000 1.175 67 A CA 2.074 54.060 52.037 -0.086 0.000 0.628 67 A CB -0.446 18.526 19.000 -0.046 0.000 0.814 67 A HN 0.541 nan 8.150 nan 0.000 0.444 68 S N -2.885 112.902 115.700 0.144 0.000 2.492 68 S HA 0.393 4.863 4.470 0.000 0.000 0.218 68 S C 1.510 176.174 174.600 0.107 0.000 1.016 68 S CA 1.159 59.467 58.200 0.179 0.000 0.916 68 S CB -0.038 63.334 63.200 0.286 0.000 0.791 68 S HN 1.903 nan 8.310 nan 0.000 0.513 69 G N 1.216 110.071 108.800 0.090 0.000 2.162 69 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 69 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 69 G C 0.171 175.104 174.900 0.054 0.000 0.976 69 G CA 0.280 45.416 45.100 0.061 0.000 0.655 69 G HN 0.817 nan 8.290 nan 0.000 0.533 70 R N -0.121 120.421 120.500 0.071 0.000 2.421 70 R HA 0.523 4.863 4.340 0.000 0.000 0.305 70 R C 0.269 176.556 176.300 -0.022 0.000 1.039 70 R CA 0.587 56.697 56.100 0.018 0.000 1.003 70 R CB 0.686 30.988 30.300 0.002 0.000 0.959 70 R HN 0.569 nan 8.270 nan 0.000 0.427 71 K N 2.139 122.507 120.400 -0.053 0.000 2.244 71 K HA 0.471 4.791 4.320 0.000 0.000 0.260 71 K C -1.165 175.333 176.600 -0.170 0.000 0.951 71 K CA -0.242 55.985 56.287 -0.100 0.000 0.826 71 K CB 2.050 34.527 32.500 -0.038 0.000 1.108 71 K HN 0.746 nan 8.250 nan 0.000 0.433 72 T N 2.537 116.926 114.554 -0.276 0.000 2.886 72 T HA 0.502 4.852 4.350 0.000 0.000 0.292 72 T C -1.219 173.143 174.700 -0.563 0.000 1.012 72 T CA -0.734 61.132 62.100 -0.390 0.000 0.982 72 T CB 1.473 70.104 68.868 -0.395 0.000 1.018 72 T HN 0.253 nan 8.240 nan 0.000 0.451 73 V N 3.963 123.515 119.914 -0.603 0.000 2.448 73 V HA 0.431 4.551 4.120 0.000 0.000 0.295 73 V C -0.592 175.127 176.094 -0.626 0.000 1.025 73 V CA -0.900 60.997 62.300 -0.672 0.000 0.859 73 V CB 1.317 32.814 31.823 -0.542 0.000 0.988 73 V HN 0.858 nan 8.190 nan 0.000 0.431 74 H N 3.125 122.034 119.070 -0.267 0.000 2.481 74 H HA 0.628 5.184 4.556 0.000 0.000 0.333 74 H C 0.098 175.344 175.328 -0.137 0.000 1.066 74 H CA -0.345 55.614 56.048 -0.149 0.000 1.209 74 H CB 2.093 31.809 29.762 -0.077 0.000 1.445 74 H HN 0.773 nan 8.280 nan 0.000 0.488 75 A N 4.920 127.727 122.820 -0.022 0.000 2.366 75 A HA 0.467 4.787 4.320 0.000 0.000 0.272 75 A C 0.010 177.536 177.584 -0.097 0.000 1.135 75 A CA -0.426 51.577 52.037 -0.055 0.000 0.804 75 A CB 0.165 19.126 19.000 -0.065 0.000 1.064 75 A HN 0.617 nan 8.150 nan 0.000 0.499 76 L N 3.713 124.852 121.223 -0.139 0.000 2.330 76 L HA 0.487 4.827 4.340 0.000 0.000 0.271 76 L C -1.560 175.067 176.870 -0.406 0.000 1.013 76 L CA -1.914 52.715 54.840 -0.351 0.000 0.816 76 L CB 2.374 44.242 42.059 -0.318 0.000 1.287 76 L HN 0.546 nan 8.230 nan 0.000 0.435 77 P HA 0.097 nan 4.420 nan 0.000 0.257 77 P C -0.816 176.291 177.300 -0.322 0.000 1.325 77 P CA 0.398 63.241 63.100 -0.428 0.000 0.850 77 P CB -0.046 31.408 31.700 -0.409 0.000 1.324 81 S N -0.904 114.217 115.700 -0.966 0.000 2.679 81 S HA 0.710 5.180 4.470 0.000 0.000 0.258 81 S C 0.647 174.919 174.600 -0.546 0.000 1.068 81 S CA 0.982 58.740 58.200 -0.737 0.000 1.115 81 S CB 0.755 63.807 63.200 -0.246 0.000 1.078 81 S HN 2.186 nan 8.310 nan 0.000 0.603 82 A N 0.938 123.463 122.820 -0.493 0.000 2.549 82 A HA 0.816 5.136 4.320 0.000 0.000 0.297 82 A C -1.628 176.114 177.584 0.263 0.000 1.061 82 A CA -0.682 51.401 52.037 0.077 0.000 0.690 82 A CB 1.610 20.653 19.000 0.071 0.000 1.287 82 A HN 0.616 nan 8.150 nan 0.000 0.402 83 L N 1.317 122.770 121.223 0.384 0.000 2.408 83 L HA 0.901 5.241 4.340 0.000 0.000 0.268 83 L C -0.408 176.524 176.870 0.104 0.000 0.986 83 L CA -0.453 54.528 54.840 0.236 0.000 0.820 83 L CB 1.934 44.105 42.059 0.186 0.000 1.303 83 L HN 1.173 nan 8.230 nan 0.000 0.411 84 A N 4.239 127.066 122.820 0.011 0.000 2.414 84 A HA 0.523 4.843 4.320 0.000 0.000 0.306 84 A C -1.270 176.291 177.584 -0.039 0.000 1.054 84 A CA -0.741 51.307 52.037 0.019 0.000 0.724 84 A CB 1.631 20.656 19.000 0.041 0.000 1.267 84 A HN 0.700 nan 8.150 nan 0.000 0.418 85 K N 2.125 122.513 120.400 -0.019 0.000 2.298 85 K HA 0.469 4.789 4.320 0.000 0.000 0.280 85 K C -0.081 176.526 176.600 0.012 0.000 1.032 85 K CA -0.250 56.008 56.287 -0.048 0.000 0.958 85 K CB 0.391 32.864 32.500 -0.046 0.000 0.978 85 K HN 0.653 nan 8.250 nan 0.000 0.472 86 I N 1.371 121.938 120.570 -0.006 0.000 2.947 86 I HA -0.033 4.137 4.170 0.000 0.000 0.263 86 I C 0.550 176.665 176.117 -0.004 0.000 1.130 86 I CA 0.154 61.469 61.300 0.025 0.000 1.448 86 I CB 0.510 38.527 38.000 0.029 0.000 1.222 86 I HN 0.758 nan 8.210 nan 0.000 0.453 87 S N -1.431 114.253 115.700 -0.026 0.000 2.703 87 S HA 0.234 4.704 4.470 0.000 0.000 0.273 87 S C -0.383 174.195 174.600 -0.038 0.000 1.178 87 S CA -0.705 57.479 58.200 -0.027 0.000 0.838 87 S CB 1.155 64.342 63.200 -0.021 0.000 1.178 87 S HN -0.026 nan 8.310 nan 0.000 0.494 88 D N 1.337 121.718 120.400 -0.031 0.000 2.350 88 D HA 0.049 4.690 4.640 0.000 0.000 0.216 88 D C 1.614 177.896 176.300 -0.030 0.000 0.968 88 D CA 1.620 55.602 54.000 -0.030 0.000 0.894 88 D CB -0.106 40.680 40.800 -0.022 0.000 0.909 88 D HN 0.594 nan 8.370 nan 0.000 0.520 89 S N -1.397 114.284 115.700 -0.032 0.000 2.559 89 S HA 0.204 4.674 4.470 0.000 0.000 0.226 89 S C 0.567 175.138 174.600 -0.048 0.000 1.000 89 S CA -0.421 57.759 58.200 -0.033 0.000 0.948 89 S CB 0.865 64.052 63.200 -0.022 0.000 0.870 89 S HN -0.059 nan 8.310 nan 0.000 0.497 90 K N 0.710 121.074 120.400 -0.060 0.000 2.498 90 K HA 0.522 4.842 4.320 0.000 0.000 0.254 90 K C -1.341 175.199 176.600 -0.101 0.000 0.933 90 K CA -0.489 55.756 56.287 -0.070 0.000 0.806 90 K CB 2.190 34.664 32.500 -0.043 0.000 1.301 90 K HN 0.158 nan 8.250 nan 0.000 0.432 91 Q N 0.999 120.722 119.800 -0.128 0.000 2.458 91 Q HA 0.532 4.872 4.340 0.000 0.000 0.282 91 Q C -1.520 174.406 176.000 -0.124 0.000 1.106 91 Q CA -1.230 54.477 55.803 -0.158 0.000 0.814 91 Q CB 2.473 31.047 28.738 -0.274 0.000 1.425 91 Q HN 0.341 nan 8.270 nan 0.000 0.437 92 L N 1.895 123.034 121.223 -0.140 0.000 2.313 92 L HA 0.523 4.863 4.340 0.000 0.000 0.283 92 L C -1.610 175.207 176.870 -0.088 0.000 1.013 92 L CA -0.421 54.307 54.840 -0.188 0.000 0.816 92 L CB 1.164 42.974 42.059 -0.416 0.000 1.236 92 L HN 0.480 nan 8.230 nan 0.000 0.419 93 I N 4.902 125.465 120.570 -0.012 0.000 2.406 93 I HA 0.552 4.722 4.170 0.000 0.000 0.290 93 I C 0.182 176.273 176.117 -0.044 0.000 0.999 93 I CA -0.713 60.625 61.300 0.064 0.000 1.124 93 I CB 1.307 39.433 38.000 0.209 0.000 1.289 93 I HN 0.744 nan 8.210 nan 0.000 0.441 94 A N 5.253 128.012 122.820 -0.103 0.000 2.301 94 A HA 0.754 5.074 4.320 0.000 0.000 0.298 94 A C 0.244 177.668 177.584 -0.267 0.000 1.185 94 A CA -0.207 51.734 52.037 -0.160 0.000 0.830 94 A CB 0.692 19.624 19.000 -0.114 0.000 1.112 94 A HN 0.868 nan 8.150 nan 0.000 0.508 95 S N 0.564 116.080 115.700 -0.305 0.000 2.720 95 S HA 0.497 4.967 4.470 0.000 0.000 0.287 95 S C 0.294 174.767 174.600 -0.211 0.000 1.168 95 S CA 0.049 58.031 58.200 -0.363 0.000 0.832 95 S CB 1.183 63.846 63.200 -0.895 0.000 1.166 95 S HN 0.710 nan 8.310 nan 0.000 0.493 96 D N 0.007 120.329 120.400 -0.130 0.000 2.309 96 D HA -0.073 4.567 4.640 0.000 0.000 0.212 96 D C 0.226 176.505 176.300 -0.036 0.000 0.968 96 D CA 1.069 55.037 54.000 -0.053 0.000 0.882 96 D CB -0.434 40.366 40.800 -0.000 0.000 0.918 96 D HN 0.529 nan 8.370 nan 0.000 0.503 97 D N -0.375 119.996 120.400 -0.048 0.000 2.431 97 D HA 0.381 5.021 4.640 0.000 0.000 0.213 97 D C 1.033 177.387 176.300 0.089 0.000 1.130 97 D CA 0.602 54.632 54.000 0.049 0.000 0.834 97 D CB 1.195 42.083 40.800 0.146 0.000 0.985 97 D HN 0.401 nan 8.370 nan 0.000 0.504 98 G N 0.037 108.830 108.800 -0.011 0.000 2.347 98 G HA2 0.021 3.981 3.960 0.000 0.000 0.341 98 G HA3 0.021 3.981 3.960 0.000 0.000 0.341 98 G C -1.643 173.195 174.900 -0.104 0.000 1.287 98 G CA -1.084 43.957 45.100 -0.098 0.000 0.984 98 G HN 0.056 nan 8.290 nan 0.000 0.526 99 L N 0.025 121.113 121.223 -0.225 0.000 2.282 99 L HA 0.746 5.086 4.340 0.000 0.000 0.288 99 L C -0.667 176.051 176.870 -0.252 0.000 1.033 99 L CA -0.543 54.209 54.840 -0.146 0.000 0.807 99 L CB 1.088 43.085 42.059 -0.104 0.000 1.209 99 L HN 0.394 nan 8.230 nan 0.000 0.423 100 F N 2.832 122.717 119.950 -0.108 0.000 2.551 100 F HA 0.514 5.041 4.527 0.000 0.000 0.316 100 F C -0.058 175.726 175.800 -0.026 0.000 1.089 100 F CA -0.667 57.327 58.000 -0.009 0.000 0.915 100 F CB 1.682 40.724 39.000 0.069 0.000 1.186 100 F HN 0.151 nan 8.300 nan 0.000 0.456 101 L N 3.119 124.424 121.223 0.137 0.000 2.371 101 L HA 0.518 4.859 4.340 0.000 0.000 0.272 101 L C -0.018 176.911 176.870 0.097 0.000 1.124 101 L CA -0.488 54.378 54.840 0.043 0.000 0.816 101 L CB 1.202 43.267 42.059 0.010 0.000 1.129 101 L HN 0.592 nan 8.230 nan 0.000 0.448 102 R N 2.242 122.755 120.500 0.021 0.000 2.439 102 R HA 0.189 4.529 4.340 0.000 0.000 0.310 102 R C -0.901 175.369 176.300 -0.051 0.000 0.955 102 R CA -0.641 55.456 56.100 -0.005 0.000 0.853 102 R CB 1.399 31.668 30.300 -0.053 0.000 1.171 102 R HN 0.598 nan 8.270 nan 0.000 0.449 103 D N 3.022 123.402 120.400 -0.034 0.000 2.317 103 D HA -0.016 4.625 4.640 0.000 0.000 0.252 103 D C 0.837 177.098 176.300 -0.065 0.000 1.174 103 D CA 0.153 54.128 54.000 -0.041 0.000 0.866 103 D CB 1.678 42.467 40.800 -0.018 0.000 1.127 103 D HN 0.745 nan 8.370 nan 0.000 0.467 104 T N 1.258 115.769 114.554 -0.073 0.000 3.023 104 T HA 0.005 4.355 4.350 0.000 0.000 0.266 104 T C 1.740 176.422 174.700 -0.030 0.000 1.093 104 T CA 0.747 62.801 62.100 -0.077 0.000 1.129 104 T CB 0.138 68.963 68.868 -0.071 0.000 0.899 104 T HN 0.328 nan 8.240 nan 0.000 0.491 105 A N 2.130 124.938 122.820 -0.020 0.000 1.897 105 A HA 0.060 4.380 4.320 0.000 0.000 0.215 105 A C 2.628 180.209 177.584 -0.005 0.000 1.181 105 A CA 1.838 53.871 52.037 -0.006 0.000 0.620 105 A CB -0.960 18.036 19.000 -0.006 0.000 0.821 105 A HN 0.695 nan 8.150 nan 0.000 0.443 106 T N -5.622 108.924 114.554 -0.013 0.000 2.990 106 T HA 0.412 4.762 4.350 0.000 0.000 0.250 106 T C 1.475 176.165 174.700 -0.016 0.000 1.041 106 T CA 1.135 63.229 62.100 -0.009 0.000 1.010 106 T CB 0.257 69.121 68.868 -0.007 0.000 1.003 106 T HN 1.675 nan 8.240 nan 0.000 0.499 107 G N 1.308 110.085 108.800 -0.038 0.000 2.168 107 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 107 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 107 G C 0.156 175.031 174.900 -0.042 0.000 0.977 107 G CA 0.118 45.181 45.100 -0.061 0.000 0.659 107 G HN 0.732 nan 8.290 nan 0.000 0.533 108 V N 1.165 121.068 119.914 -0.018 0.000 2.599 108 V HA 0.385 4.505 4.120 0.000 0.000 0.300 108 V C 0.994 177.106 176.094 0.030 0.000 1.034 108 V CA 0.423 62.724 62.300 0.003 0.000 1.115 108 V CB 1.249 33.080 31.823 0.013 0.000 0.934 108 V HN 0.344 nan 8.190 nan 0.000 0.485 109 L N 5.282 126.541 121.223 0.060 0.000 2.329 109 L HA 0.729 5.069 4.340 0.000 0.000 0.279 109 L C 0.016 177.044 176.870 0.264 0.000 1.014 109 L CA -0.306 54.632 54.840 0.163 0.000 0.814 109 L CB 2.213 44.336 42.059 0.106 0.000 1.257 109 L HN 0.802 nan 8.230 nan 0.000 0.424 110 T N 0.275 115.035 114.554 0.343 0.000 2.921 110 T HA 0.439 4.789 4.350 0.000 0.000 0.297 110 T C -0.665 174.137 174.700 0.170 0.000 1.013 110 T CA -0.764 61.494 62.100 0.263 0.000 0.990 110 T CB 1.657 70.601 68.868 0.127 0.000 1.023 110 T HN 0.326 nan 8.240 nan 0.000 0.447 111 L N 3.015 124.200 121.223 -0.064 0.000 2.540 111 L HA 0.228 4.569 4.340 0.000 0.000 0.276 111 L C 1.150 177.865 176.870 -0.258 0.000 1.212 111 L CA 0.832 55.319 54.840 -0.589 0.000 0.893 111 L CB 0.264 42.027 42.059 -0.493 0.000 1.138 111 L HN 0.973 nan 8.230 nan 0.000 0.491 112 H N 4.231 123.064 119.070 -0.395 0.000 2.422 112 H HA 0.628 5.184 4.556 0.000 0.000 0.303 112 H C -0.294 174.918 175.328 -0.192 0.000 1.033 112 H CA 0.631 56.554 56.048 -0.207 0.000 1.335 112 H CB 0.577 30.245 29.762 -0.158 0.000 1.458 112 H HN 0.683 nan 8.280 nan 0.000 0.556 113 A N 0.141 122.747 122.820 -0.357 0.000 2.589 113 A HA 0.363 4.683 4.320 0.000 0.000 0.296 113 A C -1.012 176.396 177.584 -0.293 0.000 1.062 113 A CA -0.786 51.041 52.037 -0.349 0.000 0.686 113 A CB 1.160 19.942 19.000 -0.364 0.000 1.282 113 A HN 0.381 nan 8.150 nan 0.000 0.404 114 E N -0.203 119.853 120.200 -0.241 0.000 2.398 114 E HA 0.349 4.699 4.350 0.000 0.000 0.263 114 E C -1.213 175.252 176.600 -0.224 0.000 1.046 114 E CA -0.027 56.249 56.400 -0.207 0.000 0.908 114 E CB 1.125 30.733 29.700 -0.154 0.000 0.963 114 E HN 0.457 nan 8.360 nan 0.000 0.431 115 L N 2.306 123.397 121.223 -0.221 0.000 2.620 115 L HA 0.131 4.471 4.340 0.000 0.000 0.261 115 L C -0.737 175.993 176.870 -0.235 0.000 0.978 115 L CA 0.174 54.833 54.840 -0.302 0.000 0.897 115 L CB 0.728 42.611 42.059 -0.292 0.000 1.207 115 L HN 0.632 nan 8.230 nan 0.000 0.425 116 E N 1.819 121.882 120.200 -0.228 0.000 2.328 116 E HA -0.257 4.093 4.350 0.000 0.000 0.233 116 E C 0.745 177.302 176.600 -0.071 0.000 1.219 116 E CA 0.797 57.130 56.400 -0.112 0.000 0.717 116 E CB -0.800 28.857 29.700 -0.072 0.000 1.210 116 E HN 0.748 nan 8.360 nan 0.000 0.381 117 S N 0.325 115.979 115.700 -0.077 0.000 2.522 117 S HA -0.107 4.363 4.470 0.000 0.000 0.227 117 S C 1.141 175.730 174.600 -0.018 0.000 0.986 117 S CA 1.136 59.311 58.200 -0.042 0.000 0.929 117 S CB 0.046 63.214 63.200 -0.054 0.000 0.769 117 S HN 0.502 nan 8.310 nan 0.000 0.529 118 D N 0.609 120.995 120.400 -0.023 0.000 2.424 118 D HA 0.086 4.726 4.640 0.000 0.000 0.220 118 D C 0.021 176.320 176.300 -0.003 0.000 1.150 118 D CA -0.091 53.904 54.000 -0.010 0.000 0.831 118 D CB -0.260 40.532 40.800 -0.014 0.000 0.981 118 D HN 0.275 nan 8.370 nan 0.000 0.500 119 L N 1.647 122.869 121.223 -0.003 0.000 2.506 119 L HA 0.288 4.628 4.340 0.000 0.000 0.247 119 L C -1.564 175.312 176.870 0.010 0.000 1.141 119 L CA -1.510 53.333 54.840 0.006 0.000 0.973 119 L CB 1.748 43.813 42.059 0.009 0.000 1.319 119 L HN -0.238 nan 8.230 nan 0.000 0.455 120 P HA -0.116 nan 4.420 nan 0.000 0.222 120 P C 1.404 178.715 177.300 0.019 0.000 1.147 120 P CA 0.870 63.981 63.100 0.018 0.000 0.790 120 P CB 0.341 32.053 31.700 0.020 0.000 0.780 121 G N -1.293 107.517 108.800 0.018 0.000 2.744 121 G HA2 -0.072 3.888 3.960 0.000 0.000 0.211 121 G HA3 -0.072 3.888 3.960 0.000 0.000 0.211 121 G C 0.588 175.500 174.900 0.020 0.000 1.143 121 G CA 0.072 45.184 45.100 0.019 0.000 0.788 121 G HN 0.288 nan 8.290 nan 0.000 0.534 122 N N -0.346 118.366 118.700 0.019 0.000 2.404 122 N HA 0.661 5.402 4.740 0.000 0.000 0.297 122 N C -0.077 175.442 175.510 0.016 0.000 1.163 122 N CA -0.735 52.328 53.050 0.021 0.000 0.864 122 N CB 1.517 40.021 38.487 0.027 0.000 1.247 122 N HN 0.424 nan 8.380 nan 0.000 0.510 123 R N -1.737 118.772 120.500 0.016 0.000 2.867 123 R HA 0.746 5.087 4.340 0.000 0.000 0.268 123 R C -0.692 175.609 176.300 0.001 0.000 1.014 123 R CA -0.889 55.214 56.100 0.005 0.000 0.946 123 R CB 0.710 31.016 30.300 0.010 0.000 1.208 123 R HN 0.542 nan 8.270 nan 0.000 0.477 124 S N 0.403 116.089 115.700 -0.024 0.000 2.603 124 S HA 0.277 4.747 4.470 0.000 0.000 0.268 124 S C -0.326 174.265 174.600 -0.015 0.000 1.317 124 S CA -0.393 57.792 58.200 -0.024 0.000 1.012 124 S CB 1.175 64.334 63.200 -0.070 0.000 0.926 124 S HN 0.778 nan 8.310 nan 0.000 0.539 125 N N -0.056 118.651 118.700 0.011 0.000 3.383 125 N HA 0.265 5.005 4.740 0.000 0.000 0.296 125 N C -1.530 174.008 175.510 0.047 0.000 1.501 125 N CA -0.456 52.609 53.050 0.025 0.000 0.768 125 N CB 0.119 38.627 38.487 0.036 0.000 2.751 125 N HN 0.775 nan 8.380 nan 0.000 0.490 126 D N -0.869 119.579 120.400 0.081 0.000 2.443 126 D HA 0.443 5.083 4.640 0.000 0.000 0.239 126 D C -0.319 176.066 176.300 0.140 0.000 1.136 126 D CA 0.968 55.037 54.000 0.115 0.000 0.879 126 D CB 0.396 41.271 40.800 0.125 0.000 1.195 126 D HN 0.576 nan 8.370 nan 0.000 0.443 127 G N 2.035 110.932 108.800 0.161 0.000 2.692 127 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 127 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 127 G C -1.270 173.769 174.900 0.231 0.000 1.423 127 G CA -0.784 44.442 45.100 0.209 0.000 0.843 127 G HN 0.597 nan 8.290 nan 0.000 0.486 131 P HA -0.134 nan 4.420 nan 0.000 0.223 131 P C 1.205 178.451 177.300 -0.090 0.000 1.144 131 P CA 1.607 64.526 63.100 -0.302 0.000 0.783 131 P CB -0.016 31.492 31.700 -0.319 0.000 0.771 132 S N -1.333 114.429 115.700 0.104 0.000 2.507 132 S HA 0.114 4.584 4.470 0.000 0.000 0.235 132 S C 1.739 176.376 174.600 0.061 0.000 0.988 132 S CA 0.919 59.209 58.200 0.150 0.000 0.944 132 S CB -1.318 62.030 63.200 0.247 0.000 0.762 132 S HN 0.321 nan 8.310 nan 0.000 0.526 133 G N 0.216 109.044 108.800 0.047 0.000 2.176 133 G HA2 0.008 3.968 3.960 0.000 0.000 0.232 133 G HA3 0.008 3.968 3.960 0.000 0.000 0.232 133 G C 0.108 174.999 174.900 -0.015 0.000 0.986 133 G CA -0.137 44.955 45.100 -0.013 0.000 0.643 133 G HN 1.252 nan 8.290 nan 0.000 0.522 134 A N -0.164 122.682 122.820 0.044 0.000 2.303 134 A HA 0.852 5.172 4.320 0.000 0.000 0.317 134 A C -0.064 177.613 177.584 0.154 0.000 1.149 134 A CA -0.322 51.722 52.037 0.011 0.000 0.822 134 A CB 1.345 20.201 19.000 -0.240 0.000 1.131 134 A HN 1.454 nan 8.150 nan 0.000 0.493 135 L N 1.366 122.720 121.223 0.219 0.000 2.325 135 L HA 0.694 5.034 4.340 0.000 0.000 0.279 135 L C -1.357 175.773 176.870 0.432 0.000 1.054 135 L CA -0.287 54.728 54.840 0.290 0.000 0.804 135 L CB 0.700 42.865 42.059 0.176 0.000 1.200 135 L HN 0.667 nan 8.230 nan 0.000 0.436 136 W N 6.190 127.637 121.300 0.244 0.000 2.433 136 W HA 0.596 5.256 4.660 -0.000 0.000 0.315 136 W C -0.654 175.987 176.519 0.204 0.000 1.087 136 W CA -0.568 56.940 57.345 0.272 0.000 1.205 136 W CB 1.368 31.086 29.460 0.430 0.000 1.288 136 W HN 0.325 nan 8.180 nan 0.000 0.504 137 I N 2.549 123.322 120.570 0.339 0.000 2.607 137 I HA 0.721 4.891 4.170 0.000 0.000 0.290 137 I C 0.038 176.285 176.117 0.216 0.000 1.129 137 I CA -0.591 60.850 61.300 0.235 0.000 1.042 137 I CB 1.574 39.660 38.000 0.143 0.000 1.242 137 I HN 0.392 nan 8.210 nan 0.000 0.421 138 G N 4.352 113.254 108.800 0.170 0.000 2.400 138 G HA2 0.630 4.590 3.960 0.000 0.000 0.301 138 G HA3 0.630 4.590 3.960 0.000 0.000 0.301 138 G C -0.454 174.520 174.900 0.123 0.000 1.154 138 G CA 0.113 45.292 45.100 0.132 0.000 0.852 138 G HN 0.761 nan 8.290 nan 0.000 0.511 142 R N -0.101 120.411 120.500 0.021 0.000 2.152 142 R HA -0.034 4.306 4.340 0.000 0.000 0.232 142 R C 1.407 177.724 176.300 0.029 0.000 1.117 142 R CA 1.147 57.262 56.100 0.025 0.000 0.981 142 R CB 0.031 30.348 30.300 0.029 0.000 0.870 142 R HN 0.413 nan 8.270 nan 0.000 0.451 143 K N -0.085 120.329 120.400 0.023 0.000 2.437 143 K HA 0.277 4.597 4.320 0.000 0.000 0.205 143 K C 0.170 176.773 176.600 0.006 0.000 1.026 143 K CA 0.375 56.675 56.287 0.022 0.000 1.153 143 K CB 1.202 33.714 32.500 0.019 0.000 0.863 143 K HN 0.106 nan 8.250 nan 0.000 0.502 144 A N 1.477 124.298 122.820 0.002 0.000 2.783 144 A HA -0.237 4.083 4.320 0.000 0.000 0.292 144 A C -0.370 177.208 177.584 -0.008 0.000 1.495 144 A CA 0.722 52.752 52.037 -0.011 0.000 0.787 144 A CB -1.935 17.047 19.000 -0.031 0.000 1.017 144 A HN 0.519 nan 8.150 nan 0.000 0.516 145 E N 0.939 121.139 120.200 -0.001 0.000 2.568 145 E HA 0.234 4.584 4.350 0.000 0.000 0.262 145 E C 0.838 177.438 176.600 -0.000 0.000 0.961 145 E CA 1.084 57.484 56.400 0.000 0.000 0.945 145 E CB 0.213 29.916 29.700 0.005 0.000 0.924 145 E HN 0.440 nan 8.360 nan 0.000 0.467 146 T N 3.169 117.722 114.554 -0.002 0.000 2.831 146 T HA 0.254 4.604 4.350 0.000 0.000 0.291 146 T C 1.339 176.041 174.700 0.003 0.000 0.981 146 T CA 0.807 62.907 62.100 -0.001 0.000 1.174 146 T CB 0.255 69.123 68.868 -0.002 0.000 0.929 146 T HN 0.780 nan 8.240 nan 0.000 0.532 147 G N 2.484 111.287 108.800 0.006 0.000 2.168 147 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 147 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 147 G C 0.994 175.898 174.900 0.007 0.000 0.977 147 G CA 0.293 45.397 45.100 0.008 0.000 0.659 147 G HN 1.064 nan 8.290 nan 0.000 0.533 148 A N -0.292 122.533 122.820 0.008 0.000 2.119 148 A HA 0.580 4.900 4.320 0.000 0.000 0.216 148 A C 1.732 179.327 177.584 0.018 0.000 1.152 148 A CA 1.838 53.882 52.037 0.012 0.000 0.708 148 A CB -0.091 18.918 19.000 0.014 0.000 0.805 148 A HN 1.710 nan 8.150 nan 0.000 0.460 149 G N -1.531 107.278 108.800 0.015 0.000 2.511 149 G HA2 0.531 4.491 3.960 0.000 0.000 0.316 149 G HA3 0.531 4.491 3.960 0.000 0.000 0.316 149 G C -0.454 174.435 174.900 -0.018 0.000 1.210 149 G CA 0.021 45.132 45.100 0.019 0.000 0.969 149 G HN 0.255 nan 8.290 nan 0.000 0.492 150 S N -1.558 114.117 115.700 -0.043 0.000 2.638 150 S HA 0.560 5.030 4.470 0.000 0.000 0.274 150 S C -1.081 173.389 174.600 -0.216 0.000 1.157 150 S CA -0.469 57.608 58.200 -0.206 0.000 0.826 150 S CB 1.630 64.559 63.200 -0.451 0.000 1.139 150 S HN 0.514 nan 8.310 nan 0.000 0.474 151 I N 1.950 122.309 120.570 -0.352 0.000 2.406 151 I HA 0.457 4.627 4.170 0.000 0.000 0.290 151 I C -1.516 174.310 176.117 -0.484 0.000 0.999 151 I CA -0.513 60.625 61.300 -0.270 0.000 1.124 151 I CB 1.203 39.064 38.000 -0.232 0.000 1.289 151 I HN 0.566 nan 8.210 nan 0.000 0.441 152 Y N 3.924 124.136 120.300 -0.146 0.000 2.487 152 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 152 Y C 0.170 175.989 175.900 -0.134 0.000 1.076 152 Y CA -0.679 57.332 58.100 -0.149 0.000 1.115 152 Y CB 1.280 39.696 38.460 -0.074 0.000 1.235 152 Y HN 0.446 nan 8.280 nan 0.000 0.468 153 H N 1.795 120.817 119.070 -0.079 0.000 2.459 153 H HA 0.642 5.199 4.556 0.000 0.000 0.332 153 H C -1.797 173.579 175.328 0.080 0.000 1.094 153 H CA -0.588 55.433 56.048 -0.045 0.000 1.224 153 H CB 1.317 30.979 29.762 -0.167 0.000 1.449 153 H HN 0.507 nan 8.280 nan 0.000 0.484 154 V N 4.091 123.960 119.914 -0.075 0.000 2.443 154 V HA 0.593 4.713 4.120 0.000 0.000 0.293 154 V C -0.328 175.791 176.094 0.041 0.000 1.021 154 V CA -0.678 61.651 62.300 0.048 0.000 0.848 154 V CB 1.018 32.901 31.823 0.100 0.000 0.998 154 V HN 0.915 nan 8.190 nan 0.000 0.424 155 A N 4.078 126.948 122.820 0.083 0.000 2.375 155 A HA 0.743 5.063 4.320 0.000 0.000 0.295 155 A C 0.215 177.844 177.584 0.074 0.000 1.066 155 A CA -0.733 51.334 52.037 0.050 0.000 0.722 155 A CB 0.857 19.885 19.000 0.046 0.000 1.206 155 A HN 0.854 nan 8.150 nan 0.000 0.435 156 K N 1.541 121.946 120.400 0.007 0.000 3.035 156 K HA -0.243 4.077 4.320 0.000 0.000 0.262 156 K C 1.030 177.705 176.600 0.125 0.000 1.024 156 K CA 1.103 57.417 56.287 0.044 0.000 0.748 156 K CB -1.769 30.723 32.500 -0.014 0.000 1.247 156 K HN 2.405 nan 8.250 nan 0.000 0.482 157 G N 0.325 109.272 108.800 0.244 0.000 2.179 157 G HA2 -0.385 3.576 3.960 0.000 0.000 0.260 157 G HA3 -0.385 3.576 3.960 0.000 0.000 0.260 157 G C -0.014 174.831 174.900 -0.092 0.000 0.977 157 G CA 0.718 45.752 45.100 -0.111 0.000 0.641 157 G HN 0.392 nan 8.290 nan 0.000 0.533 158 K N 0.797 121.202 120.400 0.008 0.000 2.248 158 K HA 0.561 4.881 4.320 0.000 0.000 0.281 158 K C -0.060 176.567 176.600 0.046 0.000 1.054 158 K CA -0.557 55.735 56.287 0.008 0.000 0.903 158 K CB 1.026 33.544 32.500 0.030 0.000 1.077 158 K HN 0.013 nan 8.250 nan 0.000 0.474 159 V N 4.003 123.921 119.914 0.007 0.000 2.394 159 V HA 0.280 4.400 4.120 0.000 0.000 0.282 159 V C -0.326 175.814 176.094 0.076 0.000 1.031 159 V CA -0.528 61.791 62.300 0.031 0.000 0.881 159 V CB 1.605 33.380 31.823 -0.081 0.000 0.982 159 V HN 0.821 nan 8.190 nan 0.000 0.451 160 T N 5.120 119.754 114.554 0.134 0.000 2.840 160 T HA 0.326 4.676 4.350 0.000 0.000 0.287 160 T C -0.290 174.430 174.700 0.033 0.000 0.991 160 T CA -0.641 61.492 62.100 0.056 0.000 0.964 160 T CB 1.301 70.149 68.868 -0.032 0.000 0.954 160 T HN 0.643 nan 8.240 nan 0.000 0.438 161 K N 3.657 124.034 120.400 -0.039 0.000 2.368 161 K HA 0.319 4.639 4.320 0.000 0.000 0.282 161 K C 0.444 176.778 176.600 -0.442 0.000 1.035 161 K CA -0.309 55.779 56.287 -0.331 0.000 0.973 161 K CB 0.404 32.691 32.500 -0.356 0.000 0.957 161 K HN 0.547 nan 8.250 nan 0.000 0.474 162 L N 3.727 124.572 121.223 -0.631 0.000 2.349 162 L HA 0.214 4.554 4.340 0.000 0.000 0.200 162 L C -0.126 175.992 176.870 -1.253 0.000 1.064 162 L CA 0.235 54.502 54.840 -0.954 0.000 0.821 162 L CB 0.190 41.559 42.059 -1.149 0.000 1.027 162 L HN 0.520 nan 8.230 nan 0.000 0.476 163 F N -0.461 119.216 119.950 -0.455 0.000 2.569 163 F HA 0.662 5.189 4.527 0.001 0.000 0.312 163 F C 0.104 175.708 175.800 -0.327 0.000 1.109 163 F CA -0.892 56.887 58.000 -0.368 0.000 0.919 163 F CB 1.446 40.131 39.000 -0.524 0.000 1.211 163 F HN -0.214 nan 8.300 nan 0.000 0.446 164 A N 0.794 123.592 122.820 -0.037 0.000 2.347 164 A HA 0.757 5.077 4.320 0.000 0.000 0.301 164 A C -0.537 177.045 177.584 -0.003 0.000 1.163 164 A CA -0.638 51.358 52.037 -0.068 0.000 0.860 164 A CB 0.554 19.509 19.000 -0.076 0.000 1.367 164 A HN 0.831 nan 8.150 nan 0.000 0.461 165 D N -1.005 119.389 120.400 -0.011 0.000 2.746 165 D HA -0.135 4.505 4.640 0.000 0.000 0.236 165 D C -0.612 175.702 176.300 0.024 0.000 1.129 165 D CA 1.234 55.240 54.000 0.009 0.000 0.691 165 D CB -1.376 39.435 40.800 0.018 0.000 1.077 165 D HN 0.479 nan 8.370 nan 0.000 0.432 166 I N 0.317 120.899 120.570 0.019 0.000 2.377 166 I HA 0.123 4.293 4.170 0.000 0.000 0.293 166 I C 1.536 177.666 176.117 0.023 0.000 0.987 166 I CA -0.475 60.846 61.300 0.035 0.000 1.185 166 I CB 1.836 39.861 38.000 0.041 0.000 1.341 166 I HN -0.232 nan 8.210 nan 0.000 0.455 167 S N 5.569 121.282 115.700 0.021 0.000 2.362 167 S HA 0.234 4.705 4.470 0.000 0.000 0.221 167 S C 0.665 175.267 174.600 0.004 0.000 1.032 167 S CA 0.880 59.084 58.200 0.007 0.000 0.973 167 S CB 0.071 63.270 63.200 -0.002 0.000 0.849 167 S HN 0.467 nan 8.310 nan 0.000 0.465 168 I N 2.643 123.217 120.570 0.007 0.000 2.542 168 I HA 0.291 4.461 4.170 0.000 0.000 0.278 168 I C -2.894 173.243 176.117 0.035 0.000 1.069 168 I CA -2.226 59.075 61.300 0.001 0.000 1.100 168 I CB 2.334 40.309 38.000 -0.041 0.000 1.204 168 I HN -0.043 nan 8.210 nan 0.000 0.470 169 P HA 0.260 nan 4.420 nan 0.000 0.276 169 P C -0.887 176.476 177.300 0.105 0.000 1.230 169 P CA 0.040 63.197 63.100 0.095 0.000 0.776 169 P CB 1.357 33.102 31.700 0.076 0.000 0.888 170 N N 0.123 118.910 118.700 0.145 0.000 3.308 170 N HA 0.096 4.836 4.740 0.000 0.000 0.276 170 N C -0.440 175.162 175.510 0.153 0.000 1.533 170 N CA -0.413 52.714 53.050 0.128 0.000 0.878 170 N CB 0.954 39.492 38.487 0.084 0.000 1.566 170 N HN 0.354 nan 8.380 nan 0.000 0.546 171 S N -0.090 115.681 115.700 0.118 0.000 3.473 171 S HA -0.201 4.270 4.470 0.000 0.000 0.339 171 S C -0.117 174.548 174.600 0.108 0.000 1.148 171 S CA 0.271 58.530 58.200 0.098 0.000 0.969 171 S CB -1.736 61.500 63.200 0.060 0.000 0.936 171 S HN 0.367 nan 8.310 nan 0.000 0.530 172 I N 2.349 122.991 120.570 0.120 0.000 2.517 172 I HA 0.297 4.467 4.170 0.000 0.000 0.285 172 I C 1.008 177.029 176.117 -0.160 0.000 1.106 172 I CA 0.224 61.552 61.300 0.047 0.000 1.402 172 I CB 0.016 38.116 38.000 0.166 0.000 1.399 172 I HN 0.602 nan 8.210 nan 0.000 0.535 173 C N 4.113 123.157 119.300 -0.426 0.000 3.284 173 C HA 0.695 5.156 4.460 0.000 0.000 0.348 173 C C -1.262 173.257 174.990 -0.785 0.000 1.448 173 C CA -1.224 57.491 59.018 -0.505 0.000 1.223 173 C CB 1.295 29.009 27.740 -0.043 0.000 1.588 173 C HN 0.528 nan 8.230 nan 0.000 0.451 174 F N 1.301 121.343 119.950 0.153 0.000 2.588 174 F HA 0.698 5.226 4.527 0.001 0.000 0.310 174 F C 0.795 176.694 175.800 0.166 0.000 1.082 174 F CA -0.081 57.957 58.000 0.064 0.000 0.929 174 F CB 1.886 40.837 39.000 -0.083 0.000 1.254 174 F HN 0.952 nan 8.300 nan 0.000 0.455 175 S N 1.119 117.006 115.700 0.313 0.000 2.589 175 S HA 0.243 4.713 4.470 0.000 0.000 0.265 175 S C -2.073 172.630 174.600 0.171 0.000 1.342 175 S CA -0.772 57.585 58.200 0.262 0.000 1.005 175 S CB 0.946 64.250 63.200 0.172 0.000 0.909 175 S HN 0.430 nan 8.310 nan 0.000 0.555 176 P HA -0.092 nan 4.420 nan 0.000 0.218 176 P C 0.645 177.970 177.300 0.041 0.000 1.148 176 P CA 1.445 64.594 63.100 0.080 0.000 0.822 176 P CB -0.145 31.596 31.700 0.068 0.000 0.784 177 D N -2.360 118.068 120.400 0.045 0.000 2.328 177 D HA 0.122 4.762 4.640 0.000 0.000 0.221 177 D C 1.356 177.661 176.300 0.009 0.000 1.072 177 D CA 0.366 54.380 54.000 0.023 0.000 0.850 177 D CB -0.928 39.891 40.800 0.032 0.000 0.922 177 D HN 0.181 nan 8.370 nan 0.000 0.516 178 G N 0.423 109.222 108.800 -0.001 0.000 2.162 178 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 178 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 178 G C 1.084 176.078 174.900 0.156 0.000 0.976 178 G CA 1.014 46.093 45.100 -0.035 0.000 0.655 178 G HN 0.627 nan 8.290 nan 0.000 0.533 179 T N -2.817 111.796 114.554 0.097 0.000 3.081 179 T HA 0.445 4.795 4.350 0.000 0.000 0.250 179 T C 0.769 175.499 174.700 0.050 0.000 1.100 179 T CA 1.242 63.392 62.100 0.083 0.000 1.038 179 T CB 0.645 69.545 68.868 0.052 0.000 0.962 179 T HN 0.462 nan 8.240 nan 0.000 0.516 180 T N 1.024 115.586 114.554 0.014 0.000 2.886 180 T HA 0.668 5.018 4.350 0.000 0.000 0.292 180 T C -0.128 174.457 174.700 -0.193 0.000 1.012 180 T CA -0.735 61.275 62.100 -0.151 0.000 0.982 180 T CB 1.802 70.470 68.868 -0.332 0.000 1.018 180 T HN 0.380 nan 8.240 nan 0.000 0.451 181 G N 1.228 109.899 108.800 -0.216 0.000 2.432 181 G HA2 0.696 4.656 3.960 0.000 0.000 0.331 181 G HA3 0.696 4.656 3.960 0.000 0.000 0.331 181 G C -1.841 172.755 174.900 -0.506 0.000 1.170 181 G CA -0.540 44.381 45.100 -0.298 0.000 0.943 181 G HN 0.568 nan 8.290 nan 0.000 0.483 182 Y N -0.245 119.984 120.300 -0.119 0.000 2.499 182 Y HA 0.719 5.270 4.550 0.001 0.000 0.347 182 Y C -0.121 175.851 175.900 0.120 0.000 0.987 182 Y CA -0.896 57.182 58.100 -0.037 0.000 1.044 182 Y CB 2.459 40.869 38.460 -0.083 0.000 1.245 182 Y HN 0.739 nan 8.280 nan 0.000 0.461 183 F N -0.395 119.626 119.950 0.119 0.000 2.773 183 F HA 0.841 5.368 4.527 0.000 0.000 0.314 183 F C -2.317 173.491 175.800 0.013 0.000 1.160 183 F CA -1.260 56.779 58.000 0.065 0.000 0.920 183 F CB 0.906 39.955 39.000 0.081 0.000 1.323 183 F HN 0.430 nan 8.300 nan 0.000 0.457 184 V N 0.639 120.640 119.914 0.144 0.000 3.114 184 V HA 0.513 4.633 4.120 0.000 0.000 0.308 184 V C -1.880 174.304 176.094 0.151 0.000 1.168 184 V CA -0.446 61.854 62.300 -0.001 0.000 1.015 184 V CB 2.116 33.924 31.823 -0.026 0.000 1.050 184 V HN 0.983 nan 8.190 nan 0.000 0.433 185 D N 2.320 122.764 120.400 0.073 0.000 2.373 185 D HA 0.329 4.969 4.640 0.000 0.000 0.227 185 D C 1.008 177.319 176.300 0.017 0.000 1.091 185 D CA 0.088 54.130 54.000 0.070 0.000 0.840 185 D CB 1.906 42.745 40.800 0.065 0.000 1.060 185 D HN 0.606 nan 8.370 nan 0.000 0.502 186 T N 2.063 116.623 114.554 0.009 0.000 2.849 186 T HA -0.133 4.218 4.350 0.000 0.000 0.270 186 T C 1.819 176.501 174.700 -0.031 0.000 1.066 186 T CA 1.021 63.110 62.100 -0.018 0.000 1.130 186 T CB 0.154 68.994 68.868 -0.047 0.000 0.864 186 T HN 0.231 nan 8.240 nan 0.000 0.481 187 K N 0.355 120.738 120.400 -0.028 0.000 2.365 187 K HA 0.118 4.438 4.320 0.000 0.000 0.199 187 K C 2.198 178.787 176.600 -0.019 0.000 1.045 187 K CA 0.342 56.612 56.287 -0.028 0.000 0.962 187 K CB -0.298 32.187 32.500 -0.025 0.000 0.759 187 K HN 0.380 nan 8.250 nan 0.000 0.469 188 V N -0.138 119.765 119.914 -0.017 0.000 3.151 188 V HA 0.152 4.272 4.120 0.000 0.000 0.241 188 V C 0.176 176.251 176.094 -0.032 0.000 1.173 188 V CA 0.148 62.435 62.300 -0.021 0.000 1.154 188 V CB -0.346 31.466 31.823 -0.017 0.000 0.898 188 V HN 0.394 nan 8.190 nan 0.000 0.473 189 N N 1.041 119.718 118.700 -0.038 0.000 2.776 189 N HA -0.171 4.569 4.740 0.000 0.000 0.249 189 N C 0.016 175.476 175.510 -0.082 0.000 1.111 189 N CA 0.656 53.675 53.050 -0.052 0.000 0.711 189 N CB -0.795 37.671 38.487 -0.035 0.000 1.065 189 N HN 0.537 nan 8.380 nan 0.000 0.556 190 R N 0.488 120.931 120.500 -0.094 0.000 2.247 190 R HA 0.300 4.640 4.340 0.000 0.000 0.329 190 R C 0.471 176.666 176.300 -0.175 0.000 1.014 190 R CA -0.800 55.226 56.100 -0.124 0.000 0.907 190 R CB 1.132 31.371 30.300 -0.102 0.000 1.146 190 R HN 0.095 nan 8.270 nan 0.000 0.499 194 V N 2.085 121.967 119.914 -0.053 0.000 2.525 194 V HA 0.537 4.657 4.120 0.000 0.000 0.299 194 V C -2.279 173.868 176.094 0.088 0.000 1.034 194 V CA -1.904 60.485 62.300 0.148 0.000 0.863 194 V CB 2.015 34.119 31.823 0.468 0.000 0.999 194 V HN 0.749 nan 8.190 nan 0.000 0.423 195 P HA 0.388 nan 4.420 nan 0.000 0.276 195 P C -1.067 176.299 177.300 0.111 0.000 1.235 195 P CA 0.009 63.147 63.100 0.062 0.000 0.772 195 P CB 1.083 32.810 31.700 0.046 0.000 0.871 196 L N 1.743 123.028 121.223 0.102 0.000 2.333 196 L HA 0.450 4.790 4.340 0.000 0.000 0.263 196 L C 0.426 177.339 176.870 0.072 0.000 1.014 196 L CA -1.068 53.841 54.840 0.115 0.000 0.820 196 L CB 1.779 43.926 42.059 0.148 0.000 1.352 196 L HN 0.239 nan 8.230 nan 0.000 0.421 197 D N 1.165 121.591 120.400 0.045 0.000 2.338 197 D HA 0.202 4.842 4.640 0.000 0.000 0.255 197 D C 0.774 177.102 176.300 0.047 0.000 1.237 197 D CA 0.044 54.063 54.000 0.032 0.000 0.883 197 D CB 1.913 42.717 40.800 0.007 0.000 1.087 197 D HN 0.629 nan 8.370 nan 0.000 0.485 198 A N 5.232 128.105 122.820 0.087 0.000 2.070 198 A HA -0.163 4.158 4.320 0.000 0.000 0.220 198 A C 2.052 179.739 177.584 0.171 0.000 1.159 198 A CA 0.970 53.104 52.037 0.162 0.000 0.656 198 A CB -0.107 18.956 19.000 0.105 0.000 0.800 198 A HN 0.637 nan 8.150 nan 0.000 0.453 199 R N -1.044 119.508 120.500 0.087 0.000 2.193 199 R HA -0.030 4.310 4.340 0.000 0.000 0.213 199 R C 1.753 178.093 176.300 0.067 0.000 1.055 199 R CA 1.552 57.694 56.100 0.070 0.000 0.995 199 R CB -0.050 30.273 30.300 0.039 0.000 0.893 199 R HN 0.736 nan 8.270 nan 0.000 0.459 200 T N -5.605 108.973 114.554 0.039 0.000 2.966 200 T HA 0.196 4.547 4.350 0.000 0.000 0.254 200 T C 1.328 176.043 174.700 0.026 0.000 0.961 200 T CA 0.456 62.583 62.100 0.046 0.000 0.915 200 T CB 1.091 69.971 68.868 0.020 0.000 1.186 200 T HN 0.236 nan 8.240 nan 0.000 0.505 201 G N 1.793 110.416 108.800 -0.296 0.000 2.155 201 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 201 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 201 G C -0.101 174.844 174.900 0.076 0.000 0.983 201 G CA 0.432 45.146 45.100 -0.644 0.000 0.676 201 G HN 0.668 nan 8.290 nan 0.000 0.528 202 L N 0.692 121.898 121.223 -0.028 0.000 2.334 202 L HA 0.441 4.781 4.340 0.000 0.000 0.277 202 L C -1.806 175.076 176.870 0.019 0.000 1.075 202 L CA -2.362 52.412 54.840 -0.110 0.000 0.804 202 L CB 1.301 43.209 42.059 -0.252 0.000 1.174 202 L HN -0.149 nan 8.230 nan 0.000 0.438 203 P HA 0.002 nan 4.420 nan 0.000 0.266 203 P C 0.263 177.579 177.300 0.027 0.000 1.195 203 P CA 0.045 63.202 63.100 0.095 0.000 0.768 203 P CB 0.571 32.308 31.700 0.062 0.000 0.838 204 T N -0.606 113.979 114.554 0.053 0.000 3.044 204 T HA 0.499 4.849 4.350 0.000 0.000 0.260 204 T C 0.611 175.332 174.700 0.035 0.000 1.019 204 T CA -0.139 61.977 62.100 0.027 0.000 0.921 204 T CB -0.099 68.786 68.868 0.028 0.000 1.053 204 T HN 0.507 nan 8.240 nan 0.000 0.533 205 G N 1.239 110.076 108.800 0.061 0.000 2.600 205 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 205 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 205 G C -1.561 173.404 174.900 0.109 0.000 1.408 205 G CA -1.160 43.979 45.100 0.066 0.000 0.782 205 G HN 0.483 nan 8.290 nan 0.000 0.482 206 K N -0.647 119.816 120.400 0.104 0.000 2.138 206 K HA 0.720 5.040 4.320 0.000 0.000 0.251 206 K C 0.309 177.016 176.600 0.178 0.000 1.015 206 K CA 0.009 56.387 56.287 0.152 0.000 0.917 206 K CB 1.303 33.870 32.500 0.111 0.000 1.021 206 K HN 0.759 nan 8.250 nan 0.000 0.485 207 A N 2.038 124.999 122.820 0.237 0.000 2.425 207 A HA 0.161 4.481 4.320 0.000 0.000 0.249 207 A C -0.514 177.104 177.584 0.057 0.000 1.084 207 A CA -0.402 51.721 52.037 0.143 0.000 0.781 207 A CB 0.123 19.179 19.000 0.093 0.000 1.019 207 A HN 0.742 nan 8.150 nan 0.000 0.490 208 E N 1.370 121.578 120.200 0.014 0.000 2.238 208 E HA 0.370 4.720 4.350 0.000 0.000 0.267 208 E C -0.927 175.673 176.600 -0.000 0.000 0.887 208 E CA -0.875 55.534 56.400 0.016 0.000 0.769 208 E CB 1.838 31.558 29.700 0.034 0.000 1.187 208 E HN 0.313 nan 8.360 nan 0.000 0.416 209 V N 3.740 123.657 119.914 0.006 0.000 2.479 209 V HA -0.045 4.076 4.120 0.000 0.000 0.281 209 V C 0.680 176.834 176.094 0.099 0.000 1.031 209 V CA 0.479 62.781 62.300 0.003 0.000 1.038 209 V CB -0.291 31.520 31.823 -0.020 0.000 0.981 209 V HN 0.649 nan 8.190 nan 0.000 0.478 210 F N 6.185 126.082 119.950 -0.089 0.000 2.399 210 F HA 0.445 4.973 4.527 0.001 0.000 0.282 210 F C 0.764 176.497 175.800 -0.111 0.000 1.027 210 F CA 0.370 58.333 58.000 -0.063 0.000 1.333 210 F CB 0.521 39.518 39.000 -0.006 0.000 1.132 210 F HN 0.280 nan 8.300 nan 0.000 0.590 211 I N 1.616 122.013 120.570 -0.288 0.000 2.439 211 I HA 0.207 4.377 4.170 0.000 0.000 0.283 211 I C -1.258 174.709 176.117 -0.249 0.000 1.023 211 I CA -0.779 60.267 61.300 -0.422 0.000 1.100 211 I CB 1.297 38.877 38.000 -0.699 0.000 1.238 211 I HN -0.102 nan 8.210 nan 0.000 0.445 212 D N 4.312 124.606 120.400 -0.175 0.000 2.380 212 D HA 0.152 4.792 4.640 0.000 0.000 0.230 212 D C 0.250 176.489 176.300 -0.101 0.000 1.154 212 D CA 0.309 54.240 54.000 -0.116 0.000 0.859 212 D CB 1.414 42.168 40.800 -0.077 0.000 1.045 212 D HN 0.372 nan 8.370 nan 0.000 0.495 213 S N 2.505 118.146 115.700 -0.099 0.000 2.601 213 S HA 0.110 4.580 4.470 0.000 0.000 0.244 213 S C 0.018 174.594 174.600 -0.040 0.000 1.001 213 S CA -0.426 57.734 58.200 -0.066 0.000 0.984 213 S CB 0.039 63.189 63.200 -0.084 0.000 0.842 213 S HN 0.422 nan 8.310 nan 0.000 0.474 214 T N 1.184 115.715 114.554 -0.040 0.000 2.888 214 T HA 0.432 4.782 4.350 0.000 0.000 0.301 214 T C 1.376 176.067 174.700 -0.014 0.000 1.001 214 T CA 0.807 62.891 62.100 -0.027 0.000 1.147 214 T CB 0.820 69.672 68.868 -0.028 0.000 0.931 214 T HN 0.609 nan 8.240 nan 0.000 0.541 215 G N 3.136 111.932 108.800 -0.007 0.000 2.234 215 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 215 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 215 G C 0.278 175.183 174.900 0.007 0.000 0.987 215 G CA -0.206 44.894 45.100 0.000 0.000 0.625 215 G HN 0.715 nan 8.290 nan 0.000 0.532 216 I N 1.366 121.941 120.570 0.007 0.000 2.529 216 I HA 0.214 4.384 4.170 0.000 0.000 0.284 216 I C 1.074 177.207 176.117 0.027 0.000 1.082 216 I CA -0.443 60.867 61.300 0.016 0.000 1.406 216 I CB 1.110 39.119 38.000 0.015 0.000 1.405 216 I HN 0.131 nan 8.210 nan 0.000 0.548 217 K N 4.793 125.213 120.400 0.034 0.000 2.436 217 K HA 0.343 4.663 4.320 0.000 0.000 0.275 217 K C 0.254 176.892 176.600 0.064 0.000 0.999 217 K CA 0.696 57.011 56.287 0.046 0.000 0.980 217 K CB 0.350 32.875 32.500 0.042 0.000 0.919 217 K HN 0.898 nan 8.250 nan 0.000 0.484 218 G N 1.218 110.072 108.800 0.090 0.000 2.746 218 G HA2 -0.028 3.932 3.960 0.000 0.000 0.685 218 G HA3 -0.028 3.932 3.960 0.000 0.000 0.685 218 G C -0.140 174.834 174.900 0.123 0.000 1.350 218 G CA -0.644 44.539 45.100 0.139 0.000 0.837 218 G HN 0.930 nan 8.290 nan 0.000 0.564 222 G N -0.312 108.565 108.800 0.129 0.000 2.527 222 G HA2 0.500 4.460 3.960 0.000 0.000 0.248 222 G HA3 0.500 4.460 3.960 0.000 0.000 0.248 222 G C -0.471 174.489 174.900 0.100 0.000 1.231 222 G CA 0.241 45.408 45.100 0.112 0.000 0.838 222 G HN 0.185 nan 8.290 nan 0.000 0.570 223 S N -1.226 114.524 115.700 0.082 0.000 2.569 223 S HA 0.674 5.144 4.470 0.000 0.000 0.280 223 S C -0.184 174.444 174.600 0.046 0.000 1.111 223 S CA -0.549 57.698 58.200 0.079 0.000 0.887 223 S CB 1.924 65.168 63.200 0.074 0.000 1.095 223 S HN 1.165 nan 8.310 nan 0.000 0.476 224 V N -1.272 118.665 119.914 0.040 0.000 3.046 224 V HA 0.874 4.994 4.120 0.000 0.000 0.316 224 V C -0.570 175.650 176.094 0.210 0.000 1.104 224 V CA -0.869 61.433 62.300 0.004 0.000 1.006 224 V CB 1.339 32.906 31.823 -0.427 0.000 1.058 224 V HN 0.999 nan 8.190 nan 0.000 0.440 225 C N 3.896 123.385 119.300 0.314 0.000 2.364 225 C HA 0.748 5.208 4.460 0.000 0.000 0.324 225 C C -0.121 175.145 174.990 0.461 0.000 1.234 225 C CA -0.167 59.080 59.018 0.381 0.000 1.417 225 C CB -0.151 27.762 27.740 0.288 0.000 2.101 225 C HN 1.209 nan 8.230 nan 0.000 0.466 226 D N 4.049 124.733 120.400 0.473 0.000 2.447 226 D HA 0.366 5.006 4.640 0.000 0.000 0.265 226 D C 1.047 177.383 176.300 0.059 0.000 1.250 226 D CA 0.012 54.136 54.000 0.206 0.000 1.046 226 D CB 0.743 41.666 40.800 0.204 0.000 1.095 226 D HN 0.536 nan 8.370 nan 0.000 0.555 227 A N -0.808 121.952 122.820 -0.099 0.000 2.067 227 A HA -0.121 4.199 4.320 0.000 0.000 0.219 227 A C 1.813 179.391 177.584 -0.010 0.000 1.158 227 A CA 0.999 52.988 52.037 -0.081 0.000 0.661 227 A CB -0.694 18.215 19.000 -0.151 0.000 0.801 227 A HN 0.648 nan 8.150 nan 0.000 0.452 228 E N -1.741 118.462 120.200 0.005 0.000 2.478 228 E HA 0.218 4.569 4.350 0.000 0.000 0.194 228 E C 1.155 177.845 176.600 0.151 0.000 1.045 228 E CA 0.326 56.744 56.400 0.031 0.000 0.868 228 E CB 0.022 29.668 29.700 -0.090 0.000 0.885 228 E HN 0.718 nan 8.360 nan 0.000 0.505 229 G N 1.485 110.408 108.800 0.204 0.000 2.176 229 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 229 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 229 G C -0.050 175.067 174.900 0.361 0.000 0.986 229 G CA -0.129 45.133 45.100 0.269 0.000 0.643 229 G HN 0.424 nan 8.290 nan 0.000 0.522 230 H N -0.196 119.002 119.070 0.212 0.000 2.815 230 H HA 0.416 4.972 4.556 0.000 0.000 0.350 230 H C 0.562 176.037 175.328 0.244 0.000 1.080 230 H CA 0.020 56.179 56.048 0.185 0.000 1.433 230 H CB 0.988 30.836 29.762 0.143 0.000 1.432 230 H HN 0.192 nan 8.280 nan 0.000 0.592 231 I N 2.901 123.602 120.570 0.219 0.000 2.353 231 I HA 0.022 4.192 4.170 0.000 0.000 0.293 231 I C -0.773 175.468 176.117 0.207 0.000 0.992 231 I CA -0.267 61.153 61.300 0.198 0.000 1.268 231 I CB 0.869 38.856 38.000 -0.022 0.000 1.387 231 I HN 0.387 nan 8.210 nan 0.000 0.478 232 W N 6.254 127.632 121.300 0.129 0.000 2.362 232 W HA 0.380 5.040 4.660 -0.000 0.000 0.316 232 W C 0.014 176.576 176.519 0.072 0.000 1.024 232 W CA -0.510 56.896 57.345 0.101 0.000 1.270 232 W CB 0.768 30.243 29.460 0.025 0.000 1.273 232 W HN 0.358 nan 8.180 nan 0.000 0.424 233 N N 2.203 121.068 118.700 0.274 0.000 2.407 233 N HA 0.598 5.339 4.740 0.000 0.000 0.277 233 N C -0.740 174.878 175.510 0.179 0.000 0.995 233 N CA -0.379 52.792 53.050 0.201 0.000 0.903 233 N CB 1.460 40.067 38.487 0.200 0.000 1.218 233 N HN 0.465 nan 8.380 nan 0.000 0.487 234 A N 3.220 126.133 122.820 0.154 0.000 2.454 234 A HA 0.199 4.520 4.320 0.000 0.000 0.260 234 A C 0.301 177.981 177.584 0.158 0.000 1.106 234 A CA -0.115 52.010 52.037 0.148 0.000 0.780 234 A CB 0.109 19.194 19.000 0.142 0.000 1.044 234 A HN 0.779 nan 8.150 nan 0.000 0.498 235 R N 3.541 124.129 120.500 0.147 0.000 2.247 235 R HA 0.185 4.526 4.340 0.000 0.000 0.329 235 R C -0.575 175.844 176.300 0.199 0.000 1.014 235 R CA -0.502 55.692 56.100 0.156 0.000 0.907 235 R CB 0.371 30.736 30.300 0.108 0.000 1.146 235 R HN 0.845 nan 8.270 nan 0.000 0.499 236 W N 5.713 127.042 121.300 0.048 0.000 2.308 236 W HA 0.297 4.958 4.660 0.002 0.000 0.324 236 W C 0.367 176.913 176.519 0.046 0.000 1.387 236 W CA 1.679 59.055 57.345 0.051 0.000 1.250 236 W CB 0.519 30.012 29.460 0.055 0.000 1.257 236 W HN 0.894 nan 8.180 nan 0.000 0.554 237 G N 4.143 112.860 108.800 -0.139 0.000 2.213 237 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 237 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 237 G C 0.618 175.508 174.900 -0.017 0.000 0.991 237 G CA 0.283 45.342 45.100 -0.068 0.000 0.629 237 G HN 0.531 nan 8.290 nan 0.000 0.517 238 E N 0.209 120.410 120.200 0.001 0.000 2.562 238 E HA 0.326 4.676 4.350 0.000 0.000 0.214 238 E C 1.476 178.063 176.600 -0.021 0.000 0.979 238 E CA 0.506 56.911 56.400 0.008 0.000 1.002 238 E CB 0.452 30.178 29.700 0.043 0.000 1.048 238 E HN 1.470 nan 8.360 nan 0.000 0.488 239 G N 2.076 110.842 108.800 -0.056 0.000 2.372 239 G HA2 -0.132 3.829 3.960 0.000 0.000 0.297 239 G HA3 -0.132 3.829 3.960 0.000 0.000 0.297 239 G C 0.087 174.947 174.900 -0.066 0.000 1.005 239 G CA 0.623 45.663 45.100 -0.101 0.000 1.173 239 G HN 0.441 nan 8.290 nan 0.000 0.511 240 A N -0.871 121.945 122.820 -0.006 0.000 2.589 240 A HA 0.823 5.143 4.320 0.000 0.000 0.296 240 A C -0.627 177.022 177.584 0.108 0.000 1.062 240 A CA -0.275 51.797 52.037 0.059 0.000 0.686 240 A CB 1.987 21.027 19.000 0.067 0.000 1.282 240 A HN 1.361 nan 8.150 nan 0.000 0.404 241 V N 2.502 122.525 119.914 0.183 0.000 2.384 241 V HA 0.383 4.503 4.120 0.000 0.000 0.287 241 V C -0.899 175.346 176.094 0.253 0.000 1.020 241 V CA -0.634 61.805 62.300 0.233 0.000 0.850 241 V CB 1.555 33.552 31.823 0.290 0.000 0.987 241 V HN 0.853 nan 8.190 nan 0.000 0.436 242 D N 3.978 124.462 120.400 0.139 0.000 2.177 242 D HA 0.385 5.025 4.640 0.000 0.000 0.247 242 D C -0.098 176.090 176.300 -0.187 0.000 1.063 242 D CA -0.293 53.691 54.000 -0.027 0.000 0.867 242 D CB 1.983 42.633 40.800 -0.250 0.000 1.168 242 D HN 0.414 nan 8.370 nan 0.000 0.445 243 R N 2.517 122.794 120.500 -0.373 0.000 2.445 243 R HA 0.360 4.700 4.340 0.000 0.000 0.308 243 R C -1.369 174.564 176.300 -0.610 0.000 0.961 243 R CA -0.559 55.181 56.100 -0.600 0.000 0.862 243 R CB 0.667 30.449 30.300 -0.863 0.000 1.144 243 R HN 0.344 nan 8.270 nan 0.000 0.447 244 Y N 2.351 122.477 120.300 -0.290 0.000 2.393 244 Y HA 0.189 4.739 4.550 0.000 0.000 0.341 244 Y C 0.266 175.891 175.900 -0.457 0.000 0.988 244 Y CA -0.871 57.057 58.100 -0.286 0.000 1.078 244 Y CB 1.493 39.795 38.460 -0.264 0.000 1.203 244 Y HN 0.723 nan 8.280 nan 0.000 0.453 245 D N -1.119 119.054 120.400 -0.378 0.000 2.447 245 D HA 0.044 4.684 4.640 0.000 0.000 0.265 245 D C 1.153 177.347 176.300 -0.177 0.000 1.250 245 D CA -0.223 53.370 54.000 -0.678 0.000 1.046 245 D CB 0.240 40.790 40.800 -0.417 0.000 1.095 245 D HN 0.569 nan 8.370 nan 0.000 0.555 246 T N -4.033 110.519 114.554 -0.003 0.000 3.118 246 T HA -0.029 4.321 4.350 0.000 0.000 0.260 246 T C 0.580 175.458 174.700 0.297 0.000 1.139 246 T CA 0.369 62.598 62.100 0.215 0.000 1.085 246 T CB -0.240 68.756 68.868 0.212 0.000 0.934 246 T HN 0.259 nan 8.240 nan 0.000 0.518 247 D N 1.184 121.677 120.400 0.154 0.000 2.339 247 D HA 0.227 4.867 4.640 0.000 0.000 0.217 247 D C 1.709 177.976 176.300 -0.055 0.000 1.050 247 D CA 0.781 54.861 54.000 0.133 0.000 0.856 247 D CB -0.037 40.796 40.800 0.056 0.000 0.922 247 D HN 0.614 nan 8.370 nan 0.000 0.518 248 G N 1.240 109.903 108.800 -0.229 0.000 2.143 248 G HA2 -0.262 3.699 3.960 0.000 0.000 0.249 248 G HA3 -0.262 3.699 3.960 0.000 0.000 0.249 248 G C 0.147 174.919 174.900 -0.214 0.000 0.981 248 G CA -0.387 44.336 45.100 -0.629 0.000 0.665 248 G HN 0.205 nan 8.290 nan 0.000 0.528 249 N N 0.511 119.162 118.700 -0.082 0.000 2.513 249 N HA 0.146 4.886 4.740 0.000 0.000 0.268 249 N C 0.017 175.559 175.510 0.053 0.000 1.180 249 N CA -0.055 52.989 53.050 -0.009 0.000 0.948 249 N CB 0.408 38.870 38.487 -0.043 0.000 1.083 249 N HN 0.503 nan 8.380 nan 0.000 0.455 250 H N 2.726 121.746 119.070 -0.082 0.000 3.004 250 H HA 0.102 4.657 4.556 -0.000 0.000 0.267 250 H C 1.280 176.433 175.328 -0.291 0.000 1.165 250 H CA -0.355 55.485 56.048 -0.346 0.000 1.450 250 H CB 0.275 29.878 29.762 -0.266 0.000 1.488 250 H HN 0.619 nan 8.280 nan 0.000 0.478 251 I N 1.973 122.380 120.570 -0.272 0.000 3.645 251 I HA 0.461 4.632 4.170 0.000 0.000 0.300 251 I C 0.253 176.200 176.117 -0.283 0.000 1.260 251 I CA -0.020 61.133 61.300 -0.245 0.000 1.365 251 I CB 0.634 38.548 38.000 -0.143 0.000 1.077 251 I HN 0.351 nan 8.210 nan 0.000 0.439 252 A N 1.254 123.854 122.820 -0.367 0.000 2.612 252 A HA 0.780 5.101 4.320 0.000 0.000 0.293 252 A C -1.056 176.323 177.584 -0.341 0.000 1.075 252 A CA -0.739 51.094 52.037 -0.339 0.000 0.680 252 A CB 1.421 20.227 19.000 -0.323 0.000 1.279 252 A HN 0.301 nan 8.150 nan 0.000 0.411 253 R N 0.911 121.223 120.500 -0.314 0.000 2.502 253 R HA 0.614 4.955 4.340 0.000 0.000 0.300 253 R C -2.198 173.991 176.300 -0.185 0.000 0.984 253 R CA -0.363 55.660 56.100 -0.128 0.000 0.882 253 R CB 0.995 31.272 30.300 -0.038 0.000 1.180 253 R HN 0.681 nan 8.270 nan 0.000 0.444 254 Y N 2.419 122.790 120.300 0.119 0.000 2.369 254 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 254 Y C 0.055 176.028 175.900 0.122 0.000 0.961 254 Y CA -0.661 57.533 58.100 0.156 0.000 1.186 254 Y CB 1.535 40.073 38.460 0.130 0.000 1.139 254 Y HN 0.440 nan 8.280 nan 0.000 0.494 255 E N 2.887 123.216 120.200 0.214 0.000 2.373 255 E HA 0.410 4.760 4.350 0.000 0.000 0.267 255 E C -0.637 175.984 176.600 0.035 0.000 1.032 255 E CA -0.471 55.985 56.400 0.093 0.000 0.889 255 E CB 1.194 30.929 29.700 0.059 0.000 0.984 255 E HN 0.449 nan 8.360 nan 0.000 0.425 256 V N -0.001 119.771 119.914 -0.237 0.000 3.007 256 V HA 0.320 4.441 4.120 0.000 0.000 0.311 256 V C -2.515 173.076 176.094 -0.838 0.000 1.120 256 V CA -1.995 59.836 62.300 -0.782 0.000 0.980 256 V CB 1.744 33.132 31.823 -0.725 0.000 1.033 256 V HN 0.409 nan 8.190 nan 0.000 0.429 257 P HA 0.111 nan 4.420 nan 0.000 0.219 257 P C 0.856 177.848 177.300 -0.513 0.000 1.150 257 P CA 1.432 64.066 63.100 -0.776 0.000 0.814 257 P CB 0.035 31.288 31.700 -0.744 0.000 0.787 258 G N 0.581 109.111 108.800 -0.449 0.000 2.351 258 G HA2 0.064 4.024 3.960 0.000 0.000 0.287 258 G HA3 0.064 4.024 3.960 0.000 0.000 0.287 258 G C 0.810 175.648 174.900 -0.103 0.000 1.159 258 G CA -0.365 44.692 45.100 -0.072 0.000 0.929 258 G HN -0.072 nan 8.290 nan 0.000 0.435 259 K N 1.655 122.038 120.400 -0.029 0.000 2.217 259 K HA -0.036 4.284 4.320 0.000 0.000 0.202 259 K C 1.294 177.760 176.600 -0.224 0.000 1.051 259 K CA 0.762 57.004 56.287 -0.074 0.000 0.952 259 K CB 0.233 32.755 32.500 0.036 0.000 0.736 259 K HN 0.617 nan 8.250 nan 0.000 0.453 260 Q N 1.998 121.581 119.800 -0.362 0.000 3.006 260 Q HA 0.095 4.435 4.340 0.000 0.000 0.260 260 Q C -0.767 174.938 176.000 -0.491 0.000 1.356 260 Q CA -0.076 55.173 55.803 -0.923 0.000 1.070 260 Q CB -0.023 27.856 28.738 -1.430 0.000 1.507 260 Q HN 0.037 nan 8.270 nan 0.000 0.568 261 T N 0.543 114.980 114.554 -0.195 0.000 2.870 261 T HA 0.077 4.427 4.350 0.000 0.000 0.300 261 T C 1.420 176.214 174.700 0.157 0.000 0.989 261 T CA -0.065 62.037 62.100 0.004 0.000 1.139 261 T CB 1.097 69.984 68.868 0.032 0.000 0.920 261 T HN 0.530 nan 8.240 nan 0.000 0.537 262 T N -1.634 113.019 114.554 0.165 0.000 3.026 262 T HA 0.282 4.632 4.350 0.000 0.000 0.245 262 T C 0.636 175.441 174.700 0.175 0.000 1.004 262 T CA -0.220 62.030 62.100 0.249 0.000 1.069 262 T CB 0.229 69.255 68.868 0.263 0.000 1.005 262 T HN 0.652 nan 8.240 nan 0.000 0.472 263 C N 2.477 121.847 119.300 0.116 0.000 3.199 263 C HA 0.675 5.135 4.460 0.000 0.000 0.392 263 C C -2.892 172.120 174.990 0.037 0.000 1.050 263 C CA -1.410 57.662 59.018 0.091 0.000 1.222 263 C CB 1.890 29.697 27.740 0.112 0.000 1.595 263 C HN 0.314 nan 8.230 nan 0.000 0.560 264 P HA 0.696 nan 4.420 nan 0.000 0.283 264 P C -1.453 175.757 177.300 -0.150 0.000 1.271 264 P CA -0.269 62.780 63.100 -0.085 0.000 0.841 264 P CB 1.670 33.302 31.700 -0.113 0.000 1.122 265 A N 0.673 123.360 122.820 -0.222 0.000 2.547 265 A HA 0.638 4.958 4.320 0.000 0.000 0.297 265 A C -1.217 176.194 177.584 -0.288 0.000 1.056 265 A CA -0.495 51.413 52.037 -0.215 0.000 0.688 265 A CB 0.482 19.495 19.000 0.022 0.000 1.282 265 A HN 0.253 nan 8.150 nan 0.000 0.400 266 F N 2.017 121.940 119.950 -0.044 0.000 2.495 266 F HA 0.551 5.078 4.527 0.000 0.000 0.365 266 F C 0.812 176.539 175.800 -0.122 0.000 1.090 266 F CA 0.007 57.929 58.000 -0.129 0.000 1.235 266 F CB 0.548 39.460 39.000 -0.146 0.000 1.119 266 F HN 0.582 nan 8.300 nan 0.000 0.562 267 I N -0.657 119.839 120.570 -0.124 0.000 3.264 267 I HA 1.024 5.194 4.170 0.000 0.000 0.315 267 I C 0.090 175.859 176.117 -0.581 0.000 1.154 267 I CA -1.127 59.772 61.300 -0.668 0.000 0.962 267 I CB 2.003 39.670 38.000 -0.555 0.000 1.265 267 I HN 0.821 nan 8.210 nan 0.000 0.463 268 G N 2.465 110.721 108.800 -0.907 0.000 2.746 268 G HA2 -0.082 3.878 3.960 0.000 0.000 0.685 268 G HA3 -0.082 3.878 3.960 0.000 0.000 0.685 268 G C -2.459 172.509 174.900 0.114 0.000 1.350 268 G CA -0.237 44.706 45.100 -0.262 0.000 0.837 268 G HN 0.635 nan 8.290 nan 0.000 0.564 269 P HA 0.067 nan 4.420 nan 0.000 0.222 269 P C 0.532 178.031 177.300 0.331 0.000 1.147 269 P CA 1.519 64.798 63.100 0.299 0.000 0.790 269 P CB 0.181 31.978 31.700 0.162 0.000 0.780 270 D N -1.151 119.326 120.400 0.129 0.000 2.462 270 D HA 0.320 4.960 4.640 0.000 0.000 0.221 270 D C 0.708 176.839 176.300 -0.281 0.000 1.173 270 D CA -0.149 53.837 54.000 -0.023 0.000 0.831 270 D CB -0.054 40.712 40.800 -0.056 0.000 1.001 270 D HN -0.048 nan 8.370 nan 0.000 0.499 271 A N 0.969 123.589 122.820 -0.334 0.000 2.783 271 A HA -0.239 4.082 4.320 0.000 0.000 0.292 271 A C 1.456 178.815 177.584 -0.375 0.000 1.495 271 A CA 1.255 52.987 52.037 -0.508 0.000 0.787 271 A CB -2.295 16.067 19.000 -1.063 0.000 1.017 271 A HN 0.326 nan 8.150 nan 0.000 0.516 272 S N -2.120 113.437 115.700 -0.237 0.000 2.578 272 S HA 0.469 4.939 4.470 0.000 0.000 0.231 272 S C 0.496 174.994 174.600 -0.170 0.000 0.994 272 S CA 0.037 58.109 58.200 -0.215 0.000 0.956 272 S CB 0.348 63.447 63.200 -0.169 0.000 0.870 272 S HN 0.686 nan 8.310 nan 0.000 0.494 273 R N -0.063 120.349 120.500 -0.146 0.000 2.854 273 R HA 0.662 5.002 4.340 0.000 0.000 0.271 273 R C -1.900 174.324 176.300 -0.127 0.000 0.996 273 R CA -0.939 55.077 56.100 -0.141 0.000 0.961 273 R CB 1.500 31.723 30.300 -0.128 0.000 1.182 273 R HN 0.208 nan 8.270 nan 0.000 0.479 274 L N 2.449 123.577 121.223 -0.158 0.000 2.342 274 L HA 0.416 4.756 4.340 0.000 0.000 0.276 274 L C -1.008 175.793 176.870 -0.115 0.000 0.997 274 L CA -0.398 54.328 54.840 -0.190 0.000 0.838 274 L CB 1.521 43.389 42.059 -0.319 0.000 1.224 274 L HN 0.514 nan 8.230 nan 0.000 0.416 275 L N 5.699 126.855 121.223 -0.112 0.000 2.395 275 L HA 0.725 5.065 4.340 0.000 0.000 0.269 275 L C -1.136 175.692 176.870 -0.071 0.000 1.133 275 L CA -0.368 54.426 54.840 -0.078 0.000 0.812 275 L CB 1.249 43.259 42.059 -0.082 0.000 1.125 275 L HN 0.448 nan 8.230 nan 0.000 0.452 276 V N 2.924 122.817 119.914 -0.035 0.000 2.524 276 V HA 0.330 4.451 4.120 0.000 0.000 0.297 276 V C 0.058 176.123 176.094 -0.048 0.000 1.035 276 V CA -0.560 61.744 62.300 0.007 0.000 0.867 276 V CB 1.802 33.687 31.823 0.104 0.000 1.004 276 V HN 0.913 nan 8.190 nan 0.000 0.426 277 T N 1.517 116.005 114.554 -0.111 0.000 2.874 277 T HA 0.812 5.162 4.350 0.000 0.000 0.281 277 T C 0.190 174.869 174.700 -0.036 0.000 0.994 277 T CA -0.188 61.799 62.100 -0.187 0.000 1.015 277 T CB 1.761 70.508 68.868 -0.201 0.000 1.028 277 T HN 1.019 nan 8.240 nan 0.000 0.523 278 S N -0.460 115.201 115.700 -0.064 0.000 2.705 278 S HA 0.853 5.323 4.470 0.000 0.000 0.280 278 S C -1.125 173.460 174.600 -0.025 0.000 1.174 278 S CA -0.802 57.393 58.200 -0.009 0.000 0.823 278 S CB 1.274 64.516 63.200 0.070 0.000 1.162 278 S HN 1.525 nan 8.310 nan 0.000 0.487 279 A N -0.029 122.746 122.820 -0.076 0.000 2.454 279 A HA 0.818 5.138 4.320 0.000 0.000 0.302 279 A C 0.143 177.660 177.584 -0.112 0.000 1.079 279 A CA -0.938 51.069 52.037 -0.050 0.000 0.731 279 A CB 1.437 20.472 19.000 0.058 0.000 1.299 279 A HN 0.818 nan 8.150 nan 0.000 0.413 280 R N 0.201 120.670 120.500 -0.052 0.000 2.334 280 R HA 0.109 4.449 4.340 0.000 0.000 0.212 280 R C 0.221 176.481 176.300 -0.065 0.000 0.897 280 R CA -0.092 55.959 56.100 -0.082 0.000 1.056 280 R CB 0.410 30.695 30.300 -0.026 0.000 1.046 280 R HN 0.857 nan 8.270 nan 0.000 0.513 281 E N 1.081 121.269 120.200 -0.021 0.000 2.529 281 E HA -0.174 4.176 4.350 0.000 0.000 0.259 281 E C -0.466 176.096 176.600 -0.064 0.000 0.966 281 E CA 0.787 57.123 56.400 -0.105 0.000 0.937 281 E CB 0.175 29.791 29.700 -0.139 0.000 0.923 281 E HN 0.378 nan 8.360 nan 0.000 0.468 282 H N 0.257 119.384 119.070 0.096 0.000 4.339 282 H HA -0.218 4.338 4.556 -0.000 0.000 0.128 282 H C -0.082 175.263 175.328 0.029 0.000 0.719 282 H CA 0.718 56.813 56.048 0.078 0.000 1.252 282 H CB -1.089 28.751 29.762 0.130 0.000 0.741 282 H HN 0.409 nan 8.280 nan 0.000 0.528 283 L N 3.733 124.999 121.223 0.070 0.000 2.455 283 L HA 0.073 4.414 4.340 0.000 0.000 0.272 283 L C 1.023 177.892 176.870 -0.001 0.000 1.174 283 L CA -0.009 54.815 54.840 -0.027 0.000 0.869 283 L CB 0.261 42.202 42.059 -0.196 0.000 1.130 283 L HN 0.261 nan 8.230 nan 0.000 0.474 284 D N 1.451 121.855 120.400 0.007 0.000 2.398 284 D HA -0.082 4.558 4.640 0.000 0.000 0.247 284 D C 0.493 176.801 176.300 0.015 0.000 1.227 284 D CA -0.374 53.637 54.000 0.019 0.000 0.980 284 D CB 0.854 41.668 40.800 0.024 0.000 1.106 284 D HN 0.590 nan 8.370 nan 0.000 0.493 285 D N -0.888 119.525 120.400 0.022 0.000 2.144 285 D HA -0.163 4.477 4.640 0.000 0.000 0.199 285 D C 1.054 177.372 176.300 0.029 0.000 0.984 285 D CA 1.164 55.179 54.000 0.025 0.000 0.834 285 D CB 0.155 40.970 40.800 0.024 0.000 0.955 285 D HN 0.301 nan 8.370 nan 0.000 0.465 286 D N -0.207 120.209 120.400 0.028 0.000 2.144 286 D HA -0.097 4.543 4.640 0.000 0.000 0.200 286 D C 1.981 178.308 176.300 0.044 0.000 0.978 286 D CA 1.174 55.193 54.000 0.031 0.000 0.833 286 D CB -0.474 40.342 40.800 0.026 0.000 0.961 286 D HN 0.298 nan 8.370 nan 0.000 0.470 287 A N 0.979 123.826 122.820 0.045 0.000 1.898 287 A HA -0.131 4.189 4.320 0.000 0.000 0.216 287 A C 2.096 179.768 177.584 0.147 0.000 1.181 287 A CA 0.815 52.898 52.037 0.077 0.000 0.620 287 A CB -0.416 18.594 19.000 0.016 0.000 0.819 287 A HN 0.100 nan 8.150 nan 0.000 0.442 288 I N 0.336 120.968 120.570 0.103 0.000 2.315 288 I HA -0.143 4.027 4.170 0.000 0.000 0.248 288 I C 2.386 178.562 176.117 0.099 0.000 1.117 288 I CA 1.837 63.219 61.300 0.137 0.000 1.404 288 I CB -1.984 36.059 38.000 0.071 0.000 1.071 288 I HN 0.241 nan 8.210 nan 0.000 0.419 289 T N 1.285 115.877 114.554 0.065 0.000 2.821 289 T HA -0.044 4.306 4.350 0.000 0.000 0.267 289 T C 2.027 176.749 174.700 0.037 0.000 1.046 289 T CA 1.362 63.488 62.100 0.043 0.000 1.139 289 T CB -0.220 68.668 68.868 0.033 0.000 0.871 289 T HN 0.423 nan 8.240 nan 0.000 0.454 290 A N 1.356 124.202 122.820 0.045 0.000 2.014 290 A HA 0.048 4.368 4.320 0.000 0.000 0.218 290 A C 1.343 178.926 177.584 -0.000 0.000 1.163 290 A CA 0.854 52.907 52.037 0.026 0.000 0.652 290 A CB -0.133 18.888 19.000 0.036 0.000 0.808 290 A HN 0.412 nan 8.150 nan 0.000 0.449 291 N N -1.361 117.339 118.700 0.001 0.000 2.675 291 N HA 0.299 5.039 4.740 0.000 0.000 0.254 291 N C -2.877 172.587 175.510 -0.077 0.000 1.224 291 N CA -1.759 51.221 53.050 -0.117 0.000 0.777 291 N CB 1.259 39.529 38.487 -0.362 0.000 1.256 291 N HN -0.165 nan 8.380 nan 0.000 0.531 292 P HA 0.001 nan 4.420 nan 0.000 0.234 292 P C 0.542 177.847 177.300 0.009 0.000 1.167 292 P CA 0.918 64.027 63.100 0.015 0.000 0.763 292 P CB 0.332 32.041 31.700 0.015 0.000 0.835 293 Q N -1.784 117.995 119.800 -0.036 0.000 2.444 293 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 293 Q C 0.228 176.266 176.000 0.063 0.000 0.948 293 Q CA 0.073 55.895 55.803 0.033 0.000 0.946 293 Q CB -0.256 28.527 28.738 0.075 0.000 1.027 293 Q HN 0.488 nan 8.270 nan 0.000 0.513 294 H N 0.074 119.159 119.070 0.026 0.000 3.034 294 H HA -0.009 4.547 4.556 -0.001 0.000 0.324 294 H C 1.373 176.688 175.328 -0.023 0.000 1.015 294 H CA 1.657 57.699 56.048 -0.010 0.000 1.429 294 H CB 0.793 30.528 29.762 -0.044 0.000 1.429 294 H HN 0.487 nan 8.280 nan 0.000 0.585 295 G N 2.424 111.280 108.800 0.093 0.000 2.195 295 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 295 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 295 G C 0.127 174.949 174.900 -0.130 0.000 0.984 295 G CA -0.013 45.080 45.100 -0.012 0.000 0.633 295 G HN 0.438 nan 8.290 nan 0.000 0.525 296 L N 1.342 122.431 121.223 -0.222 0.000 2.476 296 L HA 0.608 4.948 4.340 0.000 0.000 0.255 296 L C 0.991 177.284 176.870 -0.961 0.000 1.218 296 L CA 0.495 55.001 54.840 -0.556 0.000 0.819 296 L CB 0.767 42.445 42.059 -0.636 0.000 1.119 296 L HN 0.116 nan 8.230 nan 0.000 0.485 297 T N 1.672 115.643 114.554 -0.971 0.000 2.779 297 T HA 0.625 4.975 4.350 0.000 0.000 0.280 297 T C -0.639 173.542 174.700 -0.865 0.000 0.987 297 T CA -0.147 61.419 62.100 -0.890 0.000 0.966 297 T CB 0.327 68.640 68.868 -0.926 0.000 0.933 297 T HN 0.099 nan 8.240 nan 0.000 0.442 298 F N 1.049 120.893 119.950 -0.177 0.000 2.575 298 F HA 0.618 5.145 4.527 0.000 0.000 0.330 298 F C 0.607 176.404 175.800 -0.005 0.000 1.056 298 F CA -1.282 56.693 58.000 -0.042 0.000 0.964 298 F CB 1.402 40.369 39.000 -0.056 0.000 1.258 298 F HN 0.399 nan 8.300 nan 0.000 0.484 299 E N 1.492 121.874 120.200 0.303 0.000 2.210 299 E HA 0.473 4.823 4.350 0.000 0.000 0.266 299 E C -1.261 175.466 176.600 0.211 0.000 0.883 299 E CA -0.587 55.909 56.400 0.160 0.000 0.761 299 E CB 1.490 31.224 29.700 0.056 0.000 1.156 299 E HN 0.558 nan 8.360 nan 0.000 0.412 300 L N 2.487 123.782 121.223 0.121 0.000 2.472 300 L HA 0.214 4.554 4.340 0.000 0.000 0.260 300 L C 1.596 178.421 176.870 -0.075 0.000 1.209 300 L CA 0.269 55.152 54.840 0.071 0.000 0.817 300 L CB 0.511 42.574 42.059 0.007 0.000 1.106 300 L HN 0.867 nan 8.230 nan 0.000 0.479 301 G N 1.515 110.231 108.800 -0.139 0.000 2.813 301 G HA2 0.096 4.056 3.960 0.000 0.000 0.209 301 G HA3 0.096 4.056 3.960 0.000 0.000 0.209 301 G C 0.405 175.264 174.900 -0.068 0.000 1.150 301 G CA -0.041 44.980 45.100 -0.130 0.000 0.785 301 G HN 0.541 nan 8.290 nan 0.000 0.535 302 I N -3.088 117.442 120.570 -0.066 0.000 2.676 302 I HA 0.562 4.732 4.170 0.000 0.000 0.309 302 I C -0.061 175.986 176.117 -0.118 0.000 0.990 302 I CA -1.286 59.975 61.300 -0.065 0.000 1.168 302 I CB 1.486 39.444 38.000 -0.070 0.000 1.343 302 I HN -0.196 nan 8.210 nan 0.000 0.482 303 E N 3.145 123.290 120.200 -0.092 0.000 2.331 303 E HA 0.450 4.800 4.350 0.000 0.000 0.272 303 E C -1.022 175.475 176.600 -0.171 0.000 1.036 303 E CA -0.576 55.752 56.400 -0.119 0.000 0.864 303 E CB 1.538 31.191 29.700 -0.079 0.000 1.035 303 E HN 0.640 nan 8.360 nan 0.000 0.408 304 V N 0.912 120.684 119.914 -0.237 0.000 2.960 304 V HA 0.546 4.666 4.120 0.000 0.000 0.315 304 V C -0.733 175.187 176.094 -0.290 0.000 1.087 304 V CA -1.052 61.062 62.300 -0.311 0.000 0.982 304 V CB 2.005 33.522 31.823 -0.510 0.000 1.039 304 V HN 0.474 nan 8.190 nan 0.000 0.437 305 K N 2.800 123.021 120.400 -0.299 0.000 2.356 305 K HA 0.535 4.855 4.320 0.000 0.000 0.243 305 K C 0.244 176.494 176.600 -0.584 0.000 1.072 305 K CA 0.162 56.247 56.287 -0.338 0.000 1.014 305 K CB 1.153 33.528 32.500 -0.209 0.000 1.523 305 K HN 1.072 nan 8.250 nan 0.000 0.455 306 G N 1.747 109.982 108.800 -0.940 0.000 2.583 306 G HA2 0.600 4.560 3.960 0.000 0.000 0.280 306 G HA3 0.600 4.560 3.960 0.000 0.000 0.280 306 G C -0.546 173.714 174.900 -1.067 0.000 1.376 306 G CA -0.697 43.312 45.100 -1.817 0.000 1.043 306 G HN 0.517 nan 8.290 nan 0.000 0.538 307 R N -1.634 118.292 120.500 -0.957 0.000 2.626 307 R HA 0.503 4.843 4.340 0.000 0.000 0.274 307 R C -1.571 174.641 176.300 -0.147 0.000 1.031 307 R CA -0.825 55.008 56.100 -0.444 0.000 0.898 307 R CB 1.162 31.349 30.300 -0.188 0.000 1.222 307 R HN 0.258 nan 8.270 nan 0.000 0.455 308 F N 1.290 121.287 119.950 0.078 0.000 2.450 308 F HA 0.157 4.684 4.527 0.000 0.000 0.339 308 F C 1.158 177.057 175.800 0.164 0.000 1.146 308 F CA -0.178 57.925 58.000 0.172 0.000 1.267 308 F CB 0.481 39.575 39.000 0.157 0.000 1.178 308 F HN 0.337 nan 8.300 nan 0.000 0.585 309 E N 2.606 123.052 120.200 0.410 0.000 2.392 309 E HA 0.158 4.508 4.350 0.000 0.000 0.264 309 E C -2.015 174.709 176.600 0.207 0.000 1.024 309 E CA -1.466 55.104 56.400 0.283 0.000 0.903 309 E CB 0.017 29.880 29.700 0.272 0.000 0.963 309 E HN 0.273 nan 8.360 nan 0.000 0.432 310 P HA 0.078 nan 4.420 nan 0.000 0.270 310 P C -0.221 177.143 177.300 0.106 0.000 1.223 310 P CA -0.096 63.064 63.100 0.101 0.000 0.785 310 P CB 0.506 32.236 31.700 0.051 0.000 0.923 311 L N 1.235 122.504 121.223 0.077 0.000 2.350 311 L HA 0.273 4.614 4.340 0.000 0.000 0.275 311 L C 0.282 177.214 176.870 0.103 0.000 1.099 311 L CA -0.814 54.073 54.840 0.078 0.000 0.808 311 L CB 0.208 42.291 42.059 0.039 0.000 1.149 311 L HN 0.388 nan 8.230 nan 0.000 0.442 312 Y N 3.375 123.674 120.300 -0.003 0.000 2.402 312 Y HA 0.151 4.701 4.550 0.000 0.000 0.333 312 Y C 0.112 175.998 175.900 -0.023 0.000 1.076 312 Y CA -0.316 57.776 58.100 -0.012 0.000 1.299 312 Y CB 0.412 38.853 38.460 -0.032 0.000 1.197 312 Y HN 0.427 nan 8.280 nan 0.000 0.517 313 R N 7.244 127.396 120.500 -0.579 0.000 2.207 313 R HA 0.339 4.679 4.340 0.000 0.000 0.334 313 R C -0.436 175.484 176.300 -0.633 0.000 1.013 313 R CA -0.574 55.259 56.100 -0.446 0.000 0.858 313 R CB 0.777 30.919 30.300 -0.263 0.000 1.094 313 R HN 0.719 nan 8.270 nan 0.000 0.457 314 L N 0.000 121.040 121.223 -0.305 0.000 2.949 314 L HA 0.000 4.340 4.340 0.000 0.000 0.249 314 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 314 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 314 L HN 0.000 nan 8.230 nan 0.000 0.502