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 2o2z_1_C DATA FIRST_RESID 3 DATA SEQUENCE KKNVIVFGGG TGLSVLLRGL KTFPVSITAI VTVADDGGSS GRLRKELDIP DATA SEQUENCE PPGDVRNVLV ALSEVEPLLE QLFQHRFENG XGLSGHSLGN LLLAGXTSIT DATA SEQUENCE GDFARGISEX SKVLNVRGKV LPASNRSIIL HGEXEDGTIV TGESSIPKAG DATA SEQUENCE KKIKRVFLTP KDTKPLREGL EAIRKADVIV IGPGSLYTSV LPNLLVPGIC DATA SEQUENCE EAIKQSTARK VYICNVXTQN GETDGYTASD HLQAIXDHCG VGIVDDILVH DATA SEQUENCE GEPISDTVKA KYAKEKAEPV IVDEHKLKAL GVGTISDYFV LEQDDVLRHN DATA SEQUENCE ASKVSEAILE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.297 56.287 0.017 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 K N 1.874 122.284 120.400 0.016 0.000 2.205 4 K HA 0.276 4.596 4.320 0.000 0.000 0.279 4 K C -0.292 176.307 176.600 -0.002 0.000 1.027 4 K CA -0.737 55.554 56.287 0.007 0.000 0.932 4 K CB 0.580 33.084 32.500 0.007 0.000 1.032 4 K HN 0.334 nan 8.250 nan 0.000 0.466 5 N N 2.076 120.771 118.700 -0.008 0.000 2.430 5 N HA 0.119 4.859 4.740 0.000 0.000 0.265 5 N C -0.986 174.508 175.510 -0.028 0.000 1.100 5 N CA -0.054 52.986 53.050 -0.018 0.000 0.961 5 N CB 1.131 39.608 38.487 -0.016 0.000 1.075 5 N HN 0.147 nan 8.380 nan 0.000 0.478 6 V N 3.865 123.754 119.914 -0.042 0.000 2.487 6 V HA 0.454 4.574 4.120 0.000 0.000 0.298 6 V C 0.144 176.186 176.094 -0.087 0.000 1.028 6 V CA -0.860 61.405 62.300 -0.058 0.000 0.860 6 V CB 2.066 33.849 31.823 -0.067 0.000 0.991 6 V HN 0.510 nan 8.190 nan 0.000 0.427 7 I N 5.336 125.843 120.570 -0.104 0.000 2.404 7 I HA 0.705 4.875 4.170 0.000 0.000 0.293 7 I C -1.137 174.840 176.117 -0.233 0.000 0.992 7 I CA -0.465 60.716 61.300 -0.198 0.000 1.149 7 I CB 1.657 39.522 38.000 -0.224 0.000 1.315 7 I HN 0.397 nan 8.210 nan 0.000 0.446 8 V N 7.672 127.405 119.914 -0.302 0.000 2.540 8 V HA 0.440 4.560 4.120 0.000 0.000 0.302 8 V C -0.811 175.098 176.094 -0.307 0.000 1.035 8 V CA -0.494 61.682 62.300 -0.207 0.000 0.873 8 V CB 1.606 33.359 31.823 -0.116 0.000 0.992 8 V HN 0.473 nan 8.190 nan 0.000 0.428 9 F N 2.899 122.844 119.950 -0.009 0.000 2.427 9 F HA 0.872 5.399 4.527 0.000 0.000 0.346 9 F C 0.846 176.649 175.800 0.006 0.000 1.120 9 F CA 0.087 58.089 58.000 0.003 0.000 1.033 9 F CB 1.943 40.947 39.000 0.008 0.000 1.126 9 F HN 0.727 nan 8.300 nan 0.000 0.462 10 G N 0.900 109.803 108.800 0.172 0.000 2.494 10 G HA2 0.501 4.461 3.960 0.000 0.000 0.308 10 G HA3 0.501 4.461 3.960 0.000 0.000 0.308 10 G C -0.508 174.445 174.900 0.088 0.000 1.263 10 G CA -0.047 45.121 45.100 0.113 0.000 0.840 10 G HN 0.869 nan 8.290 nan 0.000 0.479 11 G N -1.197 107.643 108.800 0.067 0.000 2.543 11 G HA2 0.559 4.519 3.960 0.000 0.000 0.202 11 G HA3 0.559 4.519 3.960 0.000 0.000 0.202 11 G C 1.025 175.957 174.900 0.053 0.000 1.897 11 G CA 1.189 46.326 45.100 0.061 0.000 0.726 11 G HN 1.417 nan 8.290 nan 0.000 0.804 12 G N -0.276 108.553 108.800 0.048 0.000 2.568 12 G HA2 0.266 4.226 3.960 0.000 0.000 0.212 12 G HA3 0.266 4.226 3.960 0.000 0.000 0.212 12 G C 1.796 176.721 174.900 0.041 0.000 1.821 12 G CA 2.206 47.332 45.100 0.044 0.000 0.904 12 G HN 0.861 nan 8.290 nan 0.000 0.566 13 T N -1.667 112.911 114.554 0.041 0.000 2.976 13 T HA 0.176 4.526 4.350 0.000 0.000 0.257 13 T C 2.411 177.137 174.700 0.043 0.000 1.051 13 T CA 1.550 63.674 62.100 0.040 0.000 1.141 13 T CB -0.445 68.447 68.868 0.040 0.000 0.881 13 T HN 0.374 nan 8.240 nan 0.000 0.461 14 G N 1.845 110.674 108.800 0.047 0.000 2.446 14 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 14 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 14 G C 1.463 176.379 174.900 0.027 0.000 1.168 14 G CA 1.072 46.203 45.100 0.052 0.000 0.771 14 G HN 0.464 nan 8.290 nan 0.000 0.551 15 L N 1.113 122.350 121.223 0.022 0.000 2.056 15 L HA 0.040 4.380 4.340 0.000 0.000 0.207 15 L C 2.911 179.785 176.870 0.006 0.000 1.078 15 L CA 2.311 57.155 54.840 0.007 0.000 0.749 15 L CB -0.693 41.376 42.059 0.017 0.000 0.901 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 S N -1.097 114.615 115.700 0.020 0.000 2.356 16 S HA -0.161 4.309 4.470 0.000 0.000 0.223 16 S C 1.995 176.608 174.600 0.022 0.000 1.032 16 S CA 1.405 59.618 58.200 0.022 0.000 1.005 16 S CB -0.497 62.722 63.200 0.032 0.000 0.867 16 S HN 0.335 nan 8.310 nan 0.000 0.449 17 V N 1.915 121.846 119.914 0.029 0.000 2.287 17 V HA -0.175 3.945 4.120 0.000 0.000 0.248 17 V C 2.280 178.390 176.094 0.026 0.000 1.053 17 V CA 1.772 64.093 62.300 0.035 0.000 1.027 17 V CB -0.653 31.200 31.823 0.051 0.000 0.646 17 V HN 0.361 nan 8.190 nan 0.000 0.447 18 L N -0.481 120.745 121.223 0.005 0.000 2.017 18 L HA -0.138 4.202 4.340 0.000 0.000 0.208 18 L C 2.197 179.054 176.870 -0.022 0.000 1.073 18 L CA 1.881 56.704 54.840 -0.028 0.000 0.745 18 L CB -0.519 41.493 42.059 -0.078 0.000 0.894 18 L HN 0.206 nan 8.230 nan 0.000 0.432 19 L N -0.878 120.335 121.223 -0.017 0.000 2.083 19 L HA -0.215 4.125 4.340 0.000 0.000 0.209 19 L C 2.761 179.638 176.870 0.011 0.000 1.083 19 L CA 1.343 56.175 54.840 -0.013 0.000 0.752 19 L CB -0.554 41.496 42.059 -0.016 0.000 0.899 19 L HN 0.304 nan 8.230 nan 0.000 0.433 20 R N 0.098 120.609 120.500 0.020 0.000 2.105 20 R HA -0.159 4.181 4.340 0.000 0.000 0.239 20 R C 2.195 178.527 176.300 0.053 0.000 1.135 20 R CA 1.574 57.692 56.100 0.030 0.000 0.967 20 R CB -0.325 29.993 30.300 0.030 0.000 0.861 20 R HN 0.419 nan 8.270 nan 0.000 0.442 21 G N 0.245 109.087 108.800 0.070 0.000 2.408 21 G HA2 -0.186 3.774 3.960 0.000 0.000 0.213 21 G HA3 -0.186 3.774 3.960 0.000 0.000 0.213 21 G C 1.205 176.231 174.900 0.210 0.000 1.177 21 G CA 0.121 45.300 45.100 0.133 0.000 0.802 21 G HN 0.263 nan 8.290 nan 0.000 0.533 22 L N 1.783 123.064 121.223 0.097 0.000 2.127 22 L HA -0.033 4.307 4.340 0.000 0.000 0.211 22 L C 2.833 179.803 176.870 0.166 0.000 1.089 22 L CA 2.326 57.198 54.840 0.053 0.000 0.757 22 L CB -0.404 41.603 42.059 -0.086 0.000 0.899 22 L HN 0.457 nan 8.230 nan 0.000 0.434 23 K N -1.581 118.885 120.400 0.111 0.000 2.283 23 K HA -0.116 4.204 4.320 0.000 0.000 0.202 23 K C 1.565 178.228 176.600 0.105 0.000 1.048 23 K CA 1.539 57.875 56.287 0.082 0.000 0.948 23 K CB -0.877 31.645 32.500 0.037 0.000 0.742 23 K HN 0.493 nan 8.250 nan 0.000 0.458 24 T N -1.780 112.862 114.554 0.147 0.000 3.113 24 T HA 0.083 4.433 4.350 0.000 0.000 0.256 24 T C 0.325 175.034 174.700 0.015 0.000 1.131 24 T CA -0.324 61.809 62.100 0.055 0.000 1.074 24 T CB -0.332 68.529 68.868 -0.011 0.000 0.944 24 T HN 0.040 nan 8.240 nan 0.000 0.516 25 F N 2.770 122.714 119.950 -0.009 0.000 2.370 25 F HA 0.435 4.962 4.527 0.000 0.000 0.319 25 F C -1.904 173.890 175.800 -0.010 0.000 1.129 25 F CA -2.626 55.370 58.000 -0.007 0.000 1.109 25 F CB 0.463 39.459 39.000 -0.007 0.000 1.262 25 F HN -0.099 nan 8.300 nan 0.000 0.534 26 P HA 0.156 nan 4.420 nan 0.000 0.249 26 P C -1.150 176.204 177.300 0.091 0.000 1.737 26 P CA 0.240 63.394 63.100 0.091 0.000 1.128 26 P CB -0.222 31.514 31.700 0.059 0.000 1.942 27 V N -0.979 118.981 119.914 0.078 0.000 3.087 27 V HA 0.613 4.733 4.120 0.000 0.000 0.306 27 V C -0.430 175.676 176.094 0.020 0.000 1.187 27 V CA -0.962 61.365 62.300 0.044 0.000 0.999 27 V CB 2.088 33.934 31.823 0.038 0.000 1.049 27 V HN 0.091 nan 8.190 nan 0.000 0.431 28 S N 3.948 119.649 115.700 0.001 0.000 2.422 28 S HA 0.707 5.177 4.470 0.000 0.000 0.308 28 S C -0.237 174.346 174.600 -0.028 0.000 1.097 28 S CA -0.376 57.817 58.200 -0.012 0.000 1.099 28 S CB 0.599 63.790 63.200 -0.014 0.000 0.976 28 S HN 0.650 nan 8.310 nan 0.000 0.471 29 I N 2.991 123.540 120.570 -0.034 0.000 2.385 29 I HA 0.318 4.488 4.170 0.000 0.000 0.294 29 I C 0.024 176.100 176.117 -0.068 0.000 0.988 29 I CA -0.279 60.989 61.300 -0.054 0.000 1.265 29 I CB 1.575 39.546 38.000 -0.048 0.000 1.388 29 I HN 0.420 nan 8.210 nan 0.000 0.480 30 T N 5.218 119.714 114.554 -0.096 0.000 2.812 30 T HA 0.626 4.976 4.350 0.000 0.000 0.282 30 T C -0.350 174.251 174.700 -0.164 0.000 0.990 30 T CA -0.561 61.468 62.100 -0.118 0.000 0.960 30 T CB 1.631 70.425 68.868 -0.123 0.000 0.948 30 T HN 0.668 nan 8.240 nan 0.000 0.438 31 A N 3.864 126.597 122.820 -0.144 0.000 2.303 31 A HA 0.808 5.128 4.320 0.000 0.000 0.320 31 A C -0.456 177.034 177.584 -0.156 0.000 1.192 31 A CA -0.716 51.228 52.037 -0.155 0.000 0.821 31 A CB 0.408 19.354 19.000 -0.091 0.000 1.188 31 A HN 0.882 nan 8.150 nan 0.000 0.492 32 I N 3.297 123.737 120.570 -0.215 0.000 2.362 32 I HA 0.370 4.540 4.170 0.000 0.000 0.289 32 I C -0.821 175.300 176.117 0.006 0.000 0.994 32 I CA -0.735 60.489 61.300 -0.127 0.000 1.158 32 I CB 1.829 39.691 38.000 -0.230 0.000 1.315 32 I HN 0.313 nan 8.210 nan 0.000 0.451 33 V N 4.402 124.345 119.914 0.048 0.000 2.495 33 V HA 0.256 4.376 4.120 0.000 0.000 0.298 33 V C 0.472 176.636 176.094 0.117 0.000 1.031 33 V CA -0.718 61.629 62.300 0.079 0.000 0.871 33 V CB 1.717 33.579 31.823 0.065 0.000 0.988 33 V HN 0.766 nan 8.190 nan 0.000 0.432 34 T N 3.238 117.859 114.554 0.113 0.000 2.934 34 T HA 0.141 4.491 4.350 0.000 0.000 0.306 34 T C 0.499 175.263 174.700 0.105 0.000 1.042 34 T CA 0.496 62.658 62.100 0.103 0.000 1.145 34 T CB 0.596 69.510 68.868 0.076 0.000 0.982 34 T HN 1.023 nan 8.240 nan 0.000 0.544 35 V N 2.668 122.638 119.914 0.092 0.000 2.940 35 V HA 0.704 4.824 4.120 0.000 0.000 0.366 35 V C 1.198 177.298 176.094 0.010 0.000 1.353 35 V CA 0.159 62.498 62.300 0.065 0.000 1.232 35 V CB -0.346 31.526 31.823 0.080 0.000 1.278 35 V HN 0.880 nan 8.190 nan 0.000 0.546 36 A N -0.792 122.033 122.820 0.009 0.000 2.303 36 A HA 0.318 4.638 4.320 0.000 0.000 0.217 36 A C 0.660 178.222 177.584 -0.036 0.000 1.205 36 A CA -0.000 52.023 52.037 -0.024 0.000 0.875 36 A CB -0.130 18.855 19.000 -0.026 0.000 0.910 36 A HN 0.524 nan 8.150 nan 0.000 0.501 37 D N 1.208 121.598 120.400 -0.016 0.000 2.382 37 D HA 0.266 4.906 4.640 0.000 0.000 0.240 37 D C 0.060 176.341 176.300 -0.031 0.000 1.146 37 D CA 0.619 54.608 54.000 -0.018 0.000 0.897 37 D CB 0.935 41.737 40.800 0.003 0.000 1.197 37 D HN 0.463 nan 8.370 nan 0.000 0.432 38 D N -0.618 119.762 120.400 -0.034 0.000 2.563 38 D HA 0.134 4.774 4.640 0.000 0.000 0.256 38 D C 0.557 176.841 176.300 -0.026 0.000 1.400 38 D CA -0.493 53.486 54.000 -0.036 0.000 0.800 38 D CB -0.263 40.505 40.800 -0.052 0.000 1.145 38 D HN 0.306 nan 8.370 nan 0.000 0.501 39 G N -0.677 108.111 108.800 -0.020 0.000 2.488 39 G HA2 0.592 4.552 3.960 0.000 0.000 0.318 39 G HA3 0.592 4.552 3.960 0.000 0.000 0.318 39 G C 0.696 175.588 174.900 -0.013 0.000 1.188 39 G CA 0.111 45.201 45.100 -0.018 0.000 0.944 39 G HN 0.591 nan 8.290 nan 0.000 0.495 40 G N -0.395 108.392 108.800 -0.023 0.000 2.569 40 G HA2 -0.148 3.812 3.960 0.000 0.000 0.259 40 G HA3 -0.148 3.812 3.960 0.000 0.000 0.259 40 G C 1.549 176.431 174.900 -0.029 0.000 1.263 40 G CA 0.935 46.015 45.100 -0.033 0.000 0.928 40 G HN 1.816 nan 8.290 nan 0.000 0.572 41 S N -0.812 114.869 115.700 -0.031 0.000 2.353 41 S HA -0.154 4.316 4.470 0.000 0.000 0.222 41 S C 2.632 177.317 174.600 0.141 0.000 1.035 41 S CA 2.648 60.876 58.200 0.046 0.000 1.025 41 S CB -0.682 62.589 63.200 0.119 0.000 0.902 41 S HN 1.551 nan 8.310 nan 0.000 0.440 42 S N 0.295 116.041 115.700 0.076 0.000 2.372 42 S HA -0.092 4.378 4.470 0.000 0.000 0.227 42 S C 1.905 176.525 174.600 0.033 0.000 1.044 42 S CA 1.667 59.898 58.200 0.052 0.000 1.050 42 S CB -1.201 62.019 63.200 0.033 0.000 0.901 42 S HN 0.781 nan 8.310 nan 0.000 0.447 43 G N 1.529 110.342 108.800 0.022 0.000 2.402 43 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 43 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 43 G C 1.507 176.420 174.900 0.022 0.000 1.162 43 G CA 0.405 45.508 45.100 0.006 0.000 0.777 43 G HN 0.488 nan 8.290 nan 0.000 0.539 44 R N 0.078 120.613 120.500 0.058 0.000 2.081 44 R HA 0.053 4.393 4.340 0.000 0.000 0.235 44 R C 2.605 178.955 176.300 0.083 0.000 1.131 44 R CA 0.881 57.033 56.100 0.086 0.000 0.960 44 R CB -0.745 29.639 30.300 0.141 0.000 0.856 44 R HN 0.335 nan 8.270 nan 0.000 0.436 45 L N 0.534 121.814 121.223 0.095 0.000 2.017 45 L HA -0.155 4.185 4.340 0.000 0.000 0.208 45 L C 2.953 179.810 176.870 -0.021 0.000 1.073 45 L CA 1.294 56.139 54.840 0.007 0.000 0.745 45 L CB -0.535 41.513 42.059 -0.019 0.000 0.894 45 L HN 0.207 nan 8.230 nan 0.000 0.432 46 R N 0.956 121.441 120.500 -0.025 0.000 2.122 46 R HA -0.280 4.060 4.340 0.000 0.000 0.236 46 R C 2.618 178.893 176.300 -0.042 0.000 1.129 46 R CA 2.785 58.853 56.100 -0.054 0.000 0.925 46 R CB -0.326 29.942 30.300 -0.053 0.000 0.850 46 R HN 0.259 nan 8.270 nan 0.000 0.431 47 K N 1.088 121.475 120.400 -0.023 0.000 2.009 47 K HA -0.185 4.135 4.320 0.000 0.000 0.210 47 K C 2.006 178.598 176.600 -0.015 0.000 1.049 47 K CA 2.031 58.308 56.287 -0.017 0.000 0.929 47 K CB -0.844 31.651 32.500 -0.008 0.000 0.714 47 K HN 0.628 nan 8.250 nan 0.000 0.440 48 E N -0.245 119.950 120.200 -0.008 0.000 2.216 48 E HA 0.116 4.466 4.350 0.000 0.000 0.192 48 E C 1.744 178.332 176.600 -0.020 0.000 0.988 48 E CA 0.878 57.273 56.400 -0.008 0.000 0.834 48 E CB 0.109 29.811 29.700 0.004 0.000 0.772 48 E HN 0.481 nan 8.360 nan 0.000 0.479 49 L N 0.160 121.365 121.223 -0.030 0.000 2.693 49 L HA 0.151 4.491 4.340 0.000 0.000 0.235 49 L C -0.000 176.848 176.870 -0.036 0.000 1.127 49 L CA -0.263 54.556 54.840 -0.034 0.000 0.914 49 L CB 0.282 42.316 42.059 -0.043 0.000 1.193 49 L HN 0.004 nan 8.230 nan 0.000 0.502 50 D N 2.007 122.383 120.400 -0.040 0.000 2.699 50 D HA -0.192 4.448 4.640 0.000 0.000 0.239 50 D C -0.228 176.032 176.300 -0.068 0.000 1.136 50 D CA 0.753 54.726 54.000 -0.045 0.000 0.668 50 D CB -0.742 40.041 40.800 -0.029 0.000 1.060 50 D HN 0.532 nan 8.370 nan 0.000 0.429 51 I N -4.485 116.024 120.570 -0.102 0.000 3.067 51 I HA 0.801 4.971 4.170 0.000 0.000 0.312 51 I C -2.460 173.495 176.117 -0.271 0.000 1.073 51 I CA -2.622 58.573 61.300 -0.175 0.000 1.016 51 I CB 2.193 40.099 38.000 -0.157 0.000 1.227 51 I HN -0.304 nan 8.210 nan 0.000 0.456 52 P HA 0.234 nan 4.420 nan 0.000 0.272 52 P C -2.600 174.407 177.300 -0.489 0.000 1.223 52 P CA -1.175 61.587 63.100 -0.564 0.000 0.784 52 P CB -0.259 30.861 31.700 -0.967 0.000 0.923 53 P HA 0.081 nan 4.420 nan 0.000 0.266 53 P C -2.076 175.225 177.300 0.001 0.000 1.215 53 P CA -1.278 61.766 63.100 -0.093 0.000 0.763 53 P CB 0.045 31.722 31.700 -0.038 0.000 0.806 54 P HA 0.009 nan 4.420 nan 0.000 0.245 54 P C 1.579 178.981 177.300 0.170 0.000 1.203 54 P CA 0.655 63.897 63.100 0.236 0.000 0.792 54 P CB -0.060 31.760 31.700 0.200 0.000 0.997 55 G N 1.407 110.268 108.800 0.102 0.000 2.459 55 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 55 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 55 G C 1.145 176.095 174.900 0.083 0.000 1.183 55 G CA 1.060 46.204 45.100 0.074 0.000 0.776 55 G HN 0.150 nan 8.290 nan 0.000 0.552 56 D N 0.027 120.480 120.400 0.089 0.000 2.117 56 D HA -0.076 4.564 4.640 0.000 0.000 0.197 56 D C 2.756 179.111 176.300 0.092 0.000 0.987 56 D CA 0.662 54.712 54.000 0.082 0.000 0.829 56 D CB -0.533 40.313 40.800 0.078 0.000 0.961 56 D HN 0.198 nan 8.370 nan 0.000 0.460 57 V N 1.029 121.016 119.914 0.121 0.000 2.332 57 V HA -0.223 3.897 4.120 0.000 0.000 0.248 57 V C 2.557 178.717 176.094 0.109 0.000 1.055 57 V CA 1.441 63.798 62.300 0.096 0.000 1.038 57 V CB -0.428 31.450 31.823 0.092 0.000 0.651 57 V HN 0.187 nan 8.190 nan 0.000 0.450 58 R N 0.447 121.032 120.500 0.143 0.000 2.083 58 R HA -0.187 4.153 4.340 0.000 0.000 0.237 58 R C 2.176 178.599 176.300 0.204 0.000 1.137 58 R CA 2.018 58.243 56.100 0.209 0.000 0.951 58 R CB -0.512 29.852 30.300 0.107 0.000 0.851 58 R HN 0.538 nan 8.270 nan 0.000 0.434 59 N N 0.226 119.001 118.700 0.125 0.000 2.166 59 N HA -0.128 4.612 4.740 0.000 0.000 0.186 59 N C 1.878 177.433 175.510 0.075 0.000 1.019 59 N CA 1.216 54.324 53.050 0.098 0.000 0.856 59 N CB -0.235 38.292 38.487 0.068 0.000 0.993 59 N HN 0.066 nan 8.380 nan 0.000 0.426 60 V N 1.830 121.780 119.914 0.061 0.000 2.343 60 V HA -0.163 3.957 4.120 0.000 0.000 0.247 60 V C 2.428 178.532 176.094 0.017 0.000 1.051 60 V CA 1.117 63.435 62.300 0.030 0.000 1.036 60 V CB -0.459 31.374 31.823 0.017 0.000 0.654 60 V HN 0.201 nan 8.190 nan 0.000 0.451 61 L N -0.620 120.622 121.223 0.032 0.000 2.046 61 L HA -0.163 4.177 4.340 0.000 0.000 0.208 61 L C 2.452 179.292 176.870 -0.050 0.000 1.077 61 L CA 1.156 55.987 54.840 -0.016 0.000 0.747 61 L CB -0.663 41.393 42.059 -0.004 0.000 0.896 61 L HN 0.181 nan 8.230 nan 0.000 0.432 62 V N -0.022 119.902 119.914 0.016 0.000 2.295 62 V HA -0.293 3.827 4.120 0.000 0.000 0.246 62 V C 2.760 178.851 176.094 -0.005 0.000 1.049 62 V CA 1.767 64.069 62.300 0.004 0.000 1.024 62 V CB -0.891 30.997 31.823 0.108 0.000 0.648 62 V HN 0.491 nan 8.190 nan 0.000 0.447 63 A N -0.532 122.295 122.820 0.012 0.000 1.986 63 A HA -0.168 4.152 4.320 0.000 0.000 0.220 63 A C 2.095 179.675 177.584 -0.007 0.000 1.171 63 A CA 1.885 53.927 52.037 0.008 0.000 0.640 63 A CB -0.441 18.567 19.000 0.013 0.000 0.811 63 A HN 0.547 nan 8.150 nan 0.000 0.451 64 L N 0.281 121.491 121.223 -0.023 0.000 2.585 64 L HA 0.075 4.415 4.340 0.000 0.000 0.226 64 L C 1.182 178.024 176.870 -0.047 0.000 1.113 64 L CA 0.173 54.995 54.840 -0.031 0.000 0.876 64 L CB -0.043 41.995 42.059 -0.036 0.000 1.072 64 L HN 0.437 nan 8.230 nan 0.000 0.468 65 S N 0.117 115.778 115.700 -0.066 0.000 2.576 65 S HA 0.139 4.609 4.470 0.000 0.000 0.272 65 S C 0.195 174.757 174.600 -0.062 0.000 1.352 65 S CA -0.355 57.792 58.200 -0.090 0.000 1.021 65 S CB 0.910 64.030 63.200 -0.133 0.000 0.887 65 S HN 0.106 nan 8.310 nan 0.000 0.542 66 E N 1.095 121.256 120.200 -0.064 0.000 2.914 66 E HA 0.415 4.765 4.350 0.000 0.000 0.246 66 E C -0.562 176.008 176.600 -0.050 0.000 1.146 66 E CA -0.491 55.881 56.400 -0.046 0.000 0.803 66 E CB 1.014 30.692 29.700 -0.037 0.000 1.409 66 E HN 0.652 nan 8.360 nan 0.000 0.392 67 V N -2.046 117.838 119.914 -0.051 0.000 3.160 67 V HA 0.546 4.666 4.120 0.000 0.000 0.310 67 V C 0.212 176.288 176.094 -0.030 0.000 1.181 67 V CA -1.299 60.973 62.300 -0.047 0.000 1.047 67 V CB 1.958 33.741 31.823 -0.067 0.000 1.068 67 V HN 0.197 nan 8.190 nan 0.000 0.441 68 E N 1.912 122.099 120.200 -0.022 0.000 2.437 68 E HA 0.132 4.482 4.350 0.000 0.000 0.263 68 E C -1.785 174.811 176.600 -0.008 0.000 1.030 68 E CA -0.845 55.547 56.400 -0.013 0.000 0.934 68 E CB 0.796 30.491 29.700 -0.009 0.000 0.943 68 E HN 0.589 nan 8.360 nan 0.000 0.444 69 P HA -0.224 nan 4.420 nan 0.000 0.217 69 P C 1.131 178.437 177.300 0.010 0.000 1.151 69 P CA 0.935 64.038 63.100 0.004 0.000 0.849 69 P CB 0.169 31.872 31.700 0.004 0.000 0.787 70 L N -1.316 119.911 121.223 0.007 0.000 2.056 70 L HA -0.109 4.231 4.340 0.000 0.000 0.207 70 L C 2.294 179.176 176.870 0.019 0.000 1.078 70 L CA 1.648 56.493 54.840 0.009 0.000 0.749 70 L CB -1.133 40.928 42.059 0.003 0.000 0.901 70 L HN -0.110 nan 8.230 nan 0.000 0.433 71 L N -1.205 120.028 121.223 0.017 0.000 2.141 71 L HA -0.182 4.158 4.340 0.000 0.000 0.209 71 L C 2.443 179.346 176.870 0.056 0.000 1.094 71 L CA 1.210 56.067 54.840 0.029 0.000 0.763 71 L CB -0.600 41.460 42.059 0.002 0.000 0.908 71 L HN 0.381 nan 8.230 nan 0.000 0.437 72 E N 0.181 120.402 120.200 0.035 0.000 2.106 72 E HA -0.228 4.122 4.350 0.000 0.000 0.192 72 E C 2.204 178.867 176.600 0.105 0.000 0.984 72 E CA 0.978 57.411 56.400 0.056 0.000 0.806 72 E CB 0.125 29.838 29.700 0.022 0.000 0.750 72 E HN 0.531 nan 8.360 nan 0.000 0.458 73 Q N 0.069 119.912 119.800 0.072 0.000 2.119 73 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 73 Q C 2.303 178.356 176.000 0.088 0.000 0.972 73 Q CA 0.863 56.708 55.803 0.071 0.000 0.847 73 Q CB -0.073 28.691 28.738 0.043 0.000 0.903 73 Q HN 0.240 nan 8.270 nan 0.000 0.433 74 L N -0.133 121.140 121.223 0.082 0.000 2.046 74 L HA -0.141 4.199 4.340 0.000 0.000 0.208 74 L C 1.929 178.874 176.870 0.124 0.000 1.077 74 L CA 1.613 56.492 54.840 0.065 0.000 0.747 74 L CB -0.534 41.560 42.059 0.058 0.000 0.896 74 L HN 0.101 nan 8.230 nan 0.000 0.432 75 F N -0.424 119.533 119.950 0.011 0.000 2.293 75 F HA -0.148 4.379 4.527 0.000 0.000 0.300 75 F C 2.213 178.024 175.800 0.018 0.000 1.086 75 F CA 1.220 59.230 58.000 0.018 0.000 1.375 75 F CB 0.006 39.014 39.000 0.012 0.000 1.045 75 F HN 0.223 nan 8.300 nan 0.000 0.516 76 Q N -1.012 118.862 119.800 0.124 0.000 2.319 76 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 76 Q C -0.089 175.898 176.000 -0.021 0.000 0.896 76 Q CA 0.094 55.921 55.803 0.040 0.000 0.942 76 Q CB -0.804 27.976 28.738 0.071 0.000 1.083 76 Q HN 0.415 nan 8.270 nan 0.000 0.510 77 H N 1.225 120.212 119.070 -0.139 0.000 2.928 77 H HA 0.148 4.704 4.556 0.000 0.000 0.338 77 H C -0.397 174.731 175.328 -0.333 0.000 1.047 77 H CA 0.637 56.544 56.048 -0.235 0.000 1.435 77 H CB 0.391 29.972 29.762 -0.302 0.000 1.428 77 H HN -0.145 nan 8.280 nan 0.000 0.590 78 R N 4.919 124.874 120.500 -0.909 0.000 2.439 78 R HA 0.233 4.573 4.340 0.000 0.000 0.310 78 R C -1.044 174.782 176.300 -0.791 0.000 0.955 78 R CA -0.809 54.897 56.100 -0.657 0.000 0.853 78 R CB 0.532 30.646 30.300 -0.311 0.000 1.171 78 R HN 0.437 nan 8.270 nan 0.000 0.449 79 F N 2.234 122.016 119.950 -0.279 0.000 2.538 79 F HA 0.156 4.683 4.527 -0.000 0.000 0.371 79 F C 1.683 177.425 175.800 -0.098 0.000 1.087 79 F CA 0.626 58.547 58.000 -0.130 0.000 1.250 79 F CB 1.173 40.179 39.000 0.010 0.000 1.110 79 F HN 0.765 nan 8.300 nan 0.000 0.570 80 E N 1.964 122.230 120.200 0.110 0.000 2.460 80 E HA 0.166 4.516 4.350 0.000 0.000 0.200 80 E C -0.148 176.492 176.600 0.066 0.000 1.011 80 E CA 0.302 56.731 56.400 0.050 0.000 0.912 80 E CB -0.494 29.218 29.700 0.019 0.000 0.953 80 E HN 0.764 nan 8.360 nan 0.000 0.494 81 N N -2.074 116.689 118.700 0.106 0.000 2.629 81 N HA 0.705 5.445 4.740 0.000 0.000 0.279 81 N C 0.204 175.737 175.510 0.038 0.000 1.344 81 N CA 0.016 53.103 53.050 0.061 0.000 0.789 81 N CB 2.190 40.710 38.487 0.055 0.000 1.508 81 N HN 0.535 nan 8.380 nan 0.000 0.516 85 L N 2.142 123.392 121.223 0.045 0.000 2.270 85 L HA 0.508 4.848 4.340 0.000 0.000 0.210 85 L C 1.433 178.383 176.870 0.133 0.000 1.104 85 L CA 1.093 55.974 54.840 0.069 0.000 0.804 85 L CB -0.042 41.929 42.059 -0.147 0.000 0.937 85 L HN 0.235 nan 8.230 nan 0.000 0.450 86 S N -0.604 115.129 115.700 0.055 0.000 2.537 86 S HA 0.386 4.856 4.470 0.000 0.000 0.286 86 S C 1.277 175.848 174.600 -0.048 0.000 1.299 86 S CA 0.581 58.806 58.200 0.041 0.000 1.067 86 S CB 0.086 63.292 63.200 0.010 0.000 0.864 86 S HN 0.790 nan 8.310 nan 0.000 0.494 87 G N 3.916 112.696 108.800 -0.033 0.000 2.258 87 G HA2 -0.183 3.777 3.960 0.000 0.000 0.233 87 G HA3 -0.183 3.777 3.960 0.000 0.000 0.233 87 G C 0.124 174.947 174.900 -0.129 0.000 1.006 87 G CA 0.040 45.065 45.100 -0.124 0.000 0.620 87 G HN 0.777 nan 8.290 nan 0.000 0.511 88 H N 1.082 120.204 119.070 0.087 0.000 2.732 88 H HA 0.531 5.087 4.556 0.000 0.000 0.351 88 H C 0.509 175.870 175.328 0.055 0.000 1.090 88 H CA 0.862 56.965 56.048 0.093 0.000 1.431 88 H CB 1.490 31.335 29.762 0.139 0.000 1.447 88 H HN 0.275 nan 8.280 nan 0.000 0.582 89 S N 2.313 118.097 115.700 0.139 0.000 2.499 89 S HA 0.059 4.529 4.470 0.000 0.000 0.279 89 S C 1.311 175.897 174.600 -0.023 0.000 1.219 89 S CA -0.848 57.335 58.200 -0.029 0.000 1.062 89 S CB 0.510 63.678 63.200 -0.054 0.000 0.978 89 S HN 0.484 nan 8.310 nan 0.000 0.489 90 L N 6.442 127.599 121.223 -0.110 0.000 2.083 90 L HA 0.165 4.505 4.340 0.000 0.000 0.209 90 L C 2.268 179.011 176.870 -0.211 0.000 1.083 90 L CA 2.542 57.356 54.840 -0.043 0.000 0.752 90 L CB -1.320 40.707 42.059 -0.054 0.000 0.899 90 L HN 0.902 nan 8.230 nan 0.000 0.433 91 G N -0.772 107.748 108.800 -0.466 0.000 2.440 91 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 91 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 91 G C 1.439 176.051 174.900 -0.479 0.000 1.154 91 G CA 0.877 45.368 45.100 -1.016 0.000 0.767 91 G HN 0.457 nan 8.290 nan 0.000 0.552 92 N N 0.587 119.154 118.700 -0.221 0.000 2.104 92 N HA -0.053 4.687 4.740 0.000 0.000 0.190 92 N C 2.263 177.743 175.510 -0.049 0.000 1.024 92 N CA 0.776 53.785 53.050 -0.068 0.000 0.853 92 N CB -0.442 38.046 38.487 0.002 0.000 1.008 92 N HN 0.329 nan 8.380 nan 0.000 0.424 93 L N 0.307 121.495 121.223 -0.058 0.000 2.093 93 L HA -0.078 4.263 4.340 0.000 0.000 0.208 93 L C 2.203 179.063 176.870 -0.016 0.000 1.085 93 L CA 0.615 55.433 54.840 -0.037 0.000 0.755 93 L CB -0.440 41.622 42.059 0.005 0.000 0.904 93 L HN 0.115 nan 8.230 nan 0.000 0.435 94 L N -0.463 120.738 121.223 -0.037 0.000 2.012 94 L HA -0.258 4.082 4.340 0.000 0.000 0.210 94 L C 2.535 179.440 176.870 0.058 0.000 1.073 94 L CA 1.412 56.262 54.840 0.017 0.000 0.748 94 L CB -0.426 41.651 42.059 0.030 0.000 0.891 94 L HN 0.229 nan 8.230 nan 0.000 0.431 95 L N -0.785 120.473 121.223 0.058 0.000 2.046 95 L HA -0.215 4.125 4.340 0.000 0.000 0.208 95 L C 2.834 179.784 176.870 0.134 0.000 1.077 95 L CA 1.152 56.067 54.840 0.126 0.000 0.747 95 L CB -0.711 41.448 42.059 0.166 0.000 0.896 95 L HN 0.258 nan 8.230 nan 0.000 0.432 96 A N 0.149 123.016 122.820 0.080 0.000 1.883 96 A HA -0.035 4.285 4.320 0.000 0.000 0.217 96 A C 1.655 179.266 177.584 0.046 0.000 1.186 96 A CA 1.382 53.449 52.037 0.051 0.000 0.624 96 A CB -1.293 17.703 19.000 -0.007 0.000 0.822 96 A HN 0.391 nan 8.150 nan 0.000 0.444 100 S N 1.096 116.830 115.700 0.056 0.000 2.368 100 S HA 0.052 4.522 4.470 0.000 0.000 0.224 100 S C 1.927 176.546 174.600 0.032 0.000 1.029 100 S CA 1.240 59.461 58.200 0.034 0.000 0.988 100 S CB -0.419 62.793 63.200 0.020 0.000 0.838 100 S HN 0.467 nan 8.310 nan 0.000 0.462 101 I N 1.390 121.981 120.570 0.035 0.000 2.163 101 I HA -0.143 4.027 4.170 0.000 0.000 0.240 101 I C 2.744 178.879 176.117 0.031 0.000 1.081 101 I CA 1.730 63.047 61.300 0.029 0.000 1.353 101 I CB -0.615 37.402 38.000 0.029 0.000 1.054 101 I HN 0.498 nan 8.210 nan 0.000 0.407 102 T N -1.813 112.764 114.554 0.039 0.000 3.088 102 T HA 0.124 4.474 4.350 0.000 0.000 0.259 102 T C 1.642 176.367 174.700 0.041 0.000 1.122 102 T CA 0.507 62.629 62.100 0.037 0.000 1.095 102 T CB -0.086 68.807 68.868 0.041 0.000 0.930 102 T HN 0.553 nan 8.240 nan 0.000 0.508 103 G N 1.337 110.164 108.800 0.045 0.000 2.203 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 103 G C -0.212 174.725 174.900 0.062 0.000 1.012 103 G CA 0.402 45.529 45.100 0.046 0.000 0.749 103 G HN 0.812 nan 8.290 nan 0.000 0.512 104 D N -1.669 118.783 120.400 0.087 0.000 2.470 104 D HA 0.305 4.945 4.640 0.000 0.000 0.233 104 D C 0.677 177.075 176.300 0.164 0.000 1.372 104 D CA -0.757 53.307 54.000 0.106 0.000 0.994 104 D CB 0.183 41.023 40.800 0.067 0.000 1.377 104 D HN -0.108 nan 8.370 nan 0.000 0.586 105 F N 3.858 123.819 119.950 0.018 0.000 2.095 105 F HA -0.063 4.464 4.527 0.000 0.000 0.298 105 F C 2.037 177.851 175.800 0.023 0.000 1.104 105 F CA 2.077 60.090 58.000 0.021 0.000 1.232 105 F CB -0.348 38.665 39.000 0.021 0.000 0.987 105 F HN 0.485 nan 8.300 nan 0.000 0.475 106 A N -0.000 122.834 122.820 0.023 0.000 1.933 106 A HA -0.219 4.101 4.320 0.000 0.000 0.218 106 A C 2.257 179.792 177.584 -0.083 0.000 1.175 106 A CA 1.855 53.835 52.037 -0.095 0.000 0.628 106 A CB -0.740 18.253 19.000 -0.011 0.000 0.814 106 A HN 0.390 nan 8.150 nan 0.000 0.444 107 R N -0.130 120.357 120.500 -0.022 0.000 2.090 107 R HA -0.005 4.335 4.340 0.000 0.000 0.228 107 R C 2.134 178.420 176.300 -0.024 0.000 1.110 107 R CA 1.716 57.808 56.100 -0.015 0.000 0.973 107 R CB -1.071 29.236 30.300 0.012 0.000 0.869 107 R HN 0.375 nan 8.270 nan 0.000 0.440 108 G N 0.597 109.387 108.800 -0.016 0.000 2.421 108 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 108 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 108 G C 1.474 176.335 174.900 -0.065 0.000 1.171 108 G CA 1.124 46.218 45.100 -0.010 0.000 0.775 108 G HN 0.340 nan 8.290 nan 0.000 0.543 109 I N 1.736 122.199 120.570 -0.179 0.000 2.226 109 I HA -0.209 3.961 4.170 0.000 0.000 0.245 109 I C 3.180 179.232 176.117 -0.107 0.000 1.100 109 I CA 1.588 62.772 61.300 -0.193 0.000 1.374 109 I CB -0.181 37.619 38.000 -0.332 0.000 1.057 109 I HN 0.349 nan 8.210 nan 0.000 0.413 110 S N -0.192 115.453 115.700 -0.091 0.000 2.402 110 S HA -0.064 4.406 4.470 0.000 0.000 0.229 110 S C 1.127 175.700 174.600 -0.044 0.000 1.021 110 S CA 0.391 58.554 58.200 -0.062 0.000 0.974 110 S CB -0.348 62.822 63.200 -0.050 0.000 0.800 110 S HN 0.265 nan 8.310 nan 0.000 0.484 114 K N 1.587 121.953 120.400 -0.057 0.000 2.026 114 K HA 0.043 4.363 4.320 0.000 0.000 0.208 114 K C 1.811 178.379 176.600 -0.054 0.000 1.048 114 K CA 1.624 57.883 56.287 -0.047 0.000 0.929 114 K CB -0.354 32.127 32.500 -0.033 0.000 0.713 114 K HN 0.147 nan 8.250 nan 0.000 0.439 115 V N 1.705 121.586 119.914 -0.055 0.000 2.392 115 V HA -0.207 3.913 4.120 0.000 0.000 0.249 115 V C 1.848 177.882 176.094 -0.099 0.000 1.059 115 V CA 1.598 63.862 62.300 -0.060 0.000 1.051 115 V CB -0.247 31.552 31.823 -0.041 0.000 0.658 115 V HN 0.288 nan 8.190 nan 0.000 0.455 116 L N 0.320 121.455 121.223 -0.145 0.000 2.629 116 L HA 0.212 4.552 4.340 0.000 0.000 0.230 116 L C 0.621 177.417 176.870 -0.125 0.000 1.151 116 L CA -0.027 54.701 54.840 -0.187 0.000 0.924 116 L CB -0.416 41.460 42.059 -0.305 0.000 1.137 116 L HN 0.410 nan 8.230 nan 0.000 0.457 117 N N -0.030 118.617 118.700 -0.089 0.000 2.707 117 N HA -0.161 4.579 4.740 0.000 0.000 0.253 117 N C -0.189 175.282 175.510 -0.066 0.000 0.998 117 N CA 0.382 53.392 53.050 -0.065 0.000 0.751 117 N CB -1.638 36.816 38.487 -0.054 0.000 0.920 117 N HN 0.035 nan 8.380 nan 0.000 0.539 118 V N 0.310 120.180 119.914 -0.074 0.000 2.637 118 V HA 0.321 4.441 4.120 0.000 0.000 0.296 118 V C 1.543 177.608 176.094 -0.049 0.000 1.046 118 V CA 0.408 62.668 62.300 -0.067 0.000 1.066 118 V CB 1.024 32.801 31.823 -0.076 0.000 0.968 118 V HN 0.510 nan 8.190 nan 0.000 0.483 119 R N 3.249 123.725 120.500 -0.040 0.000 2.825 119 R HA 0.658 4.998 4.340 0.000 0.000 0.261 119 R C 0.413 176.695 176.300 -0.030 0.000 1.341 119 R CA 0.318 56.400 56.100 -0.029 0.000 1.353 119 R CB 0.398 30.686 30.300 -0.019 0.000 1.191 119 R HN 1.783 nan 8.270 nan 0.000 0.590 120 G N 0.257 109.036 108.800 -0.035 0.000 2.369 120 G HA2 0.171 4.131 3.960 0.000 0.000 0.307 120 G HA3 0.171 4.131 3.960 0.000 0.000 0.307 120 G C -1.476 173.395 174.900 -0.048 0.000 1.327 120 G CA -0.794 44.282 45.100 -0.040 0.000 0.963 120 G HN 0.536 nan 8.290 nan 0.000 0.590 121 K N 0.078 120.445 120.400 -0.054 0.000 2.265 121 K HA 0.638 4.958 4.320 0.000 0.000 0.267 121 K C -0.579 175.978 176.600 -0.071 0.000 0.994 121 K CA -0.615 55.636 56.287 -0.059 0.000 0.860 121 K CB 1.644 34.111 32.500 -0.056 0.000 1.099 121 K HN 0.381 nan 8.250 nan 0.000 0.448 122 V N 6.457 126.327 119.914 -0.073 0.000 2.370 122 V HA 0.423 4.543 4.120 0.000 0.000 0.283 122 V C -0.296 175.744 176.094 -0.090 0.000 1.023 122 V CA -0.752 61.500 62.300 -0.079 0.000 0.857 122 V CB 1.168 32.945 31.823 -0.076 0.000 0.985 122 V HN 0.660 nan 8.190 nan 0.000 0.443 123 L N 7.260 128.434 121.223 -0.081 0.000 2.381 123 L HA 0.616 4.956 4.340 0.000 0.000 0.268 123 L C -2.499 174.350 176.870 -0.034 0.000 0.997 123 L CA -1.901 52.899 54.840 -0.067 0.000 0.818 123 L CB 3.121 45.152 42.059 -0.047 0.000 1.310 123 L HN 0.402 nan 8.230 nan 0.000 0.416 124 P HA 0.128 nan 4.420 nan 0.000 0.277 124 P C 0.102 177.472 177.300 0.117 0.000 1.240 124 P CA -0.400 62.762 63.100 0.105 0.000 0.798 124 P CB 1.594 33.440 31.700 0.243 0.000 0.979 125 A N 2.100 125.003 122.820 0.139 0.000 2.024 125 A HA -0.034 4.286 4.320 0.000 0.000 0.220 125 A C 1.195 178.853 177.584 0.123 0.000 1.164 125 A CA 1.746 53.865 52.037 0.138 0.000 0.643 125 A CB -0.625 18.458 19.000 0.138 0.000 0.806 125 A HN 0.678 nan 8.150 nan 0.000 0.451 126 S N -3.092 112.688 115.700 0.132 0.000 2.570 126 S HA 0.396 4.866 4.470 0.000 0.000 0.270 126 S C -0.150 174.545 174.600 0.158 0.000 1.149 126 S CA -0.533 57.738 58.200 0.117 0.000 0.837 126 S CB 1.090 64.342 63.200 0.087 0.000 1.124 126 S HN 0.144 nan 8.310 nan 0.000 0.465 127 N N 1.246 120.027 118.700 0.135 0.000 2.461 127 N HA 0.224 4.964 4.740 0.000 0.000 0.188 127 N C 0.012 175.581 175.510 0.098 0.000 1.134 127 N CA 0.479 53.629 53.050 0.166 0.000 0.878 127 N CB -0.095 38.467 38.487 0.126 0.000 0.972 127 N HN 0.444 nan 8.380 nan 0.000 0.456 128 R N -0.714 119.817 120.500 0.051 0.000 2.854 128 R HA 0.364 4.704 4.340 0.000 0.000 0.271 128 R C -0.345 175.938 176.300 -0.029 0.000 0.994 128 R CA -0.716 55.381 56.100 -0.006 0.000 0.945 128 R CB 1.565 31.870 30.300 0.009 0.000 1.194 128 R HN -0.055 nan 8.270 nan 0.000 0.476 129 S N 1.332 116.990 115.700 -0.070 0.000 2.561 129 S HA 0.059 4.529 4.470 0.000 0.000 0.294 129 S C 0.361 174.947 174.600 -0.023 0.000 1.294 129 S CA 0.257 58.417 58.200 -0.066 0.000 1.055 129 S CB 0.106 63.263 63.200 -0.071 0.000 0.819 129 S HN 0.270 nan 8.310 nan 0.000 0.503 130 I N 3.159 123.717 120.570 -0.020 0.000 2.493 130 I HA 0.434 4.604 4.170 0.000 0.000 0.298 130 I C -0.397 175.691 176.117 -0.048 0.000 0.998 130 I CA -0.567 60.728 61.300 -0.007 0.000 1.137 130 I CB 1.451 39.456 38.000 0.010 0.000 1.310 130 I HN 0.449 nan 8.210 nan 0.000 0.445 131 I N 6.202 126.736 120.570 -0.061 0.000 2.354 131 I HA 0.275 4.445 4.170 0.000 0.000 0.292 131 I C -0.666 175.234 176.117 -0.360 0.000 0.989 131 I CA -0.749 60.433 61.300 -0.197 0.000 1.188 131 I CB 1.742 39.642 38.000 -0.166 0.000 1.342 131 I HN 0.285 nan 8.210 nan 0.000 0.457 132 L N 7.577 128.544 121.223 -0.427 0.000 2.289 132 L HA 0.460 4.800 4.340 0.000 0.000 0.285 132 L C -0.620 175.836 176.870 -0.690 0.000 1.049 132 L CA 0.124 54.720 54.840 -0.407 0.000 0.804 132 L CB 0.408 42.342 42.059 -0.207 0.000 1.195 132 L HN 0.449 nan 8.230 nan 0.000 0.428 133 H N 3.344 122.131 119.070 -0.471 0.000 2.572 133 H HA 0.619 5.175 4.556 -0.000 0.000 0.359 133 H C -0.402 174.624 175.328 -0.504 0.000 1.134 133 H CA -0.701 54.989 56.048 -0.597 0.000 1.187 133 H CB 2.006 31.096 29.762 -1.120 0.000 1.597 133 H HN 0.793 nan 8.280 nan 0.000 0.524 134 G N 1.470 110.177 108.800 -0.155 0.000 2.422 134 G HA2 0.277 4.237 3.960 0.000 0.000 0.317 134 G HA3 0.277 4.237 3.960 0.000 0.000 0.317 134 G C -0.224 174.693 174.900 0.028 0.000 1.210 134 G CA -0.480 44.574 45.100 -0.077 0.000 0.930 134 G HN 0.622 nan 8.290 nan 0.000 0.468 138 D N 1.088 121.493 120.400 0.008 0.000 2.378 138 D HA 0.047 4.688 4.640 0.000 0.000 0.222 138 D C 1.453 177.758 176.300 0.008 0.000 0.980 138 D CA 1.681 55.685 54.000 0.007 0.000 0.907 138 D CB -0.036 40.768 40.800 0.007 0.000 0.899 138 D HN 0.401 nan 8.370 nan 0.000 0.527 139 G N -0.444 108.363 108.800 0.012 0.000 2.213 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 139 G C 0.567 175.481 174.900 0.025 0.000 0.991 139 G CA 0.467 45.576 45.100 0.015 0.000 0.629 139 G HN 0.854 nan 8.290 nan 0.000 0.517 140 T N -0.554 114.014 114.554 0.024 0.000 2.860 140 T HA 0.634 4.984 4.350 0.000 0.000 0.299 140 T C 0.393 175.123 174.700 0.049 0.000 1.045 140 T CA -0.143 61.975 62.100 0.030 0.000 1.071 140 T CB 1.753 70.634 68.868 0.021 0.000 0.985 140 T HN 0.559 nan 8.240 nan 0.000 0.537 141 I N 1.586 122.193 120.570 0.061 0.000 2.433 141 I HA 0.432 4.602 4.170 0.000 0.000 0.292 141 I C -0.739 175.415 176.117 0.060 0.000 1.001 141 I CA -1.258 60.096 61.300 0.090 0.000 1.119 141 I CB 2.155 40.239 38.000 0.139 0.000 1.289 141 I HN 0.455 nan 8.210 nan 0.000 0.438 142 V N 4.903 124.839 119.914 0.038 0.000 2.459 142 V HA 0.406 4.526 4.120 0.000 0.000 0.295 142 V C 0.037 176.135 176.094 0.006 0.000 1.029 142 V CA -0.460 61.849 62.300 0.015 0.000 0.874 142 V CB 1.864 33.679 31.823 -0.013 0.000 0.985 142 V HN 0.695 nan 8.190 nan 0.000 0.438 143 T N 3.247 117.812 114.554 0.019 0.000 2.829 143 T HA 0.726 5.076 4.350 0.000 0.000 0.282 143 T C 0.195 174.823 174.700 -0.119 0.000 0.990 143 T CA 0.274 62.361 62.100 -0.022 0.000 1.028 143 T CB 1.276 70.210 68.868 0.109 0.000 0.951 143 T HN 1.504 nan 8.240 nan 0.000 0.460 144 G N 2.431 111.090 108.800 -0.236 0.000 3.225 144 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 144 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 144 G C 0.446 175.264 174.900 -0.138 0.000 1.105 144 G CA -0.127 44.869 45.100 -0.173 0.000 0.831 144 G HN 0.640 nan 8.290 nan 0.000 0.578 145 E N 1.371 121.495 120.200 -0.126 0.000 2.065 145 E HA -0.242 4.108 4.350 0.000 0.000 0.201 145 E C 2.496 179.062 176.600 -0.057 0.000 1.016 145 E CA 2.652 59.001 56.400 -0.085 0.000 0.818 145 E CB -0.286 29.376 29.700 -0.064 0.000 0.749 145 E HN 1.094 nan 8.360 nan 0.000 0.453 146 S N -0.778 114.893 115.700 -0.050 0.000 2.527 146 S HA 0.072 4.542 4.470 0.000 0.000 0.222 146 S C 2.061 176.640 174.600 -0.035 0.000 0.985 146 S CA 0.760 58.939 58.200 -0.035 0.000 0.921 146 S CB 0.196 63.378 63.200 -0.029 0.000 0.772 146 S HN 0.098 nan 8.310 nan 0.000 0.529 147 S N 1.633 117.306 115.700 -0.045 0.000 2.425 147 S HA 0.260 4.730 4.470 0.000 0.000 0.225 147 S C 1.613 176.189 174.600 -0.040 0.000 1.024 147 S CA 0.531 58.708 58.200 -0.039 0.000 0.951 147 S CB -0.388 62.787 63.200 -0.041 0.000 0.796 147 S HN 0.495 nan 8.310 nan 0.000 0.498 148 I N 2.079 122.618 120.570 -0.052 0.000 2.163 148 I HA -0.139 4.031 4.170 0.000 0.000 0.243 148 I C -1.005 175.084 176.117 -0.047 0.000 1.085 148 I CA 1.187 62.452 61.300 -0.058 0.000 1.347 148 I CB -1.199 36.755 38.000 -0.078 0.000 1.044 148 I HN 0.207 nan 8.210 nan 0.000 0.408 149 P HA -0.124 nan 4.420 nan 0.000 0.223 149 P C 1.038 178.327 177.300 -0.019 0.000 1.151 149 P CA 1.292 64.378 63.100 -0.024 0.000 0.787 149 P CB -0.043 31.650 31.700 -0.012 0.000 0.788 150 K N -0.551 119.837 120.400 -0.020 0.000 2.487 150 K HA 0.193 4.513 4.320 0.000 0.000 0.192 150 K C 1.796 178.388 176.600 -0.014 0.000 1.027 150 K CA 0.411 56.688 56.287 -0.015 0.000 1.054 150 K CB -0.205 32.286 32.500 -0.016 0.000 0.824 150 K HN 0.021 nan 8.250 nan 0.000 0.510 151 A N 1.046 123.855 122.820 -0.018 0.000 2.119 151 A HA 0.047 4.367 4.320 0.000 0.000 0.217 151 A C 1.563 179.141 177.584 -0.009 0.000 1.153 151 A CA 0.870 52.899 52.037 -0.014 0.000 0.692 151 A CB -0.674 18.314 19.000 -0.019 0.000 0.799 151 A HN 0.384 nan 8.150 nan 0.000 0.458 152 G N -0.386 108.409 108.800 -0.008 0.000 2.341 152 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 152 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 152 G C 0.149 175.048 174.900 -0.000 0.000 1.021 152 G CA 1.141 46.239 45.100 -0.002 0.000 0.905 152 G HN 0.666 nan 8.290 nan 0.000 0.508 153 K N -1.186 119.211 120.400 -0.006 0.000 2.349 153 K HA 0.585 4.905 4.320 0.000 0.000 0.243 153 K C -0.205 176.392 176.600 -0.006 0.000 1.058 153 K CA -1.114 55.171 56.287 -0.003 0.000 0.871 153 K CB 1.781 34.278 32.500 -0.005 0.000 1.337 153 K HN 0.076 nan 8.250 nan 0.000 0.469 154 K N 1.769 122.170 120.400 0.002 0.000 2.211 154 K HA 0.296 4.616 4.320 0.000 0.000 0.275 154 K C -0.509 176.076 176.600 -0.026 0.000 1.024 154 K CA -0.413 55.879 56.287 0.009 0.000 0.887 154 K CB 0.560 33.086 32.500 0.043 0.000 1.084 154 K HN 0.445 nan 8.250 nan 0.000 0.463 155 I N 4.703 125.219 120.570 -0.090 0.000 2.618 155 I HA -0.071 4.099 4.170 0.000 0.000 0.284 155 I C 1.193 177.253 176.117 -0.095 0.000 1.146 155 I CA 0.098 61.280 61.300 -0.197 0.000 1.425 155 I CB 0.910 38.566 38.000 -0.574 0.000 1.383 155 I HN 0.707 nan 8.210 nan 0.000 0.562 156 K N 7.007 127.383 120.400 -0.041 0.000 2.141 156 K HA 0.133 4.453 4.320 0.000 0.000 0.202 156 K C 0.181 176.829 176.600 0.080 0.000 1.045 156 K CA 0.860 57.164 56.287 0.029 0.000 0.971 156 K CB 0.369 32.884 32.500 0.025 0.000 0.795 156 K HN 0.734 nan 8.250 nan 0.000 0.459 157 R N -1.488 119.065 120.500 0.088 0.000 2.728 157 R HA 0.506 4.846 4.340 0.000 0.000 0.274 157 R C -1.369 175.096 176.300 0.275 0.000 1.030 157 R CA -0.771 55.496 56.100 0.279 0.000 0.876 157 R CB 1.177 31.542 30.300 0.108 0.000 1.259 157 R HN -0.089 nan 8.270 nan 0.000 0.468 158 V N -1.120 119.082 119.914 0.480 0.000 2.960 158 V HA 0.958 5.078 4.120 0.000 0.000 0.315 158 V C -0.730 175.603 176.094 0.398 0.000 1.087 158 V CA -0.764 61.693 62.300 0.263 0.000 0.982 158 V CB 1.368 33.278 31.823 0.146 0.000 1.039 158 V HN 0.893 nan 8.190 nan 0.000 0.437 159 F N 0.570 120.625 119.950 0.175 0.000 2.711 159 F HA 0.867 5.394 4.527 -0.000 0.000 0.313 159 F C -1.724 174.192 175.800 0.194 0.000 1.141 159 F CA -1.441 56.655 58.000 0.160 0.000 0.941 159 F CB 1.442 40.509 39.000 0.112 0.000 1.349 159 F HN 0.550 nan 8.300 nan 0.000 0.464 160 L N 1.819 123.242 121.223 0.334 0.000 2.334 160 L HA 0.839 5.179 4.340 0.000 0.000 0.276 160 L C -0.201 176.870 176.870 0.335 0.000 1.014 160 L CA -0.796 54.179 54.840 0.225 0.000 0.815 160 L CB 2.231 44.375 42.059 0.141 0.000 1.268 160 L HN 0.983 nan 8.230 nan 0.000 0.428 161 T N -0.759 113.979 114.554 0.307 0.000 2.916 161 T HA 0.631 4.981 4.350 0.000 0.000 0.292 161 T C -2.835 171.955 174.700 0.150 0.000 1.064 161 T CA -2.423 59.825 62.100 0.246 0.000 1.011 161 T CB 2.010 71.051 68.868 0.289 0.000 1.152 161 T HN 0.181 nan 8.240 nan 0.000 0.510 162 P HA 0.127 nan 4.420 nan 0.000 0.267 162 P C 0.701 178.057 177.300 0.093 0.000 1.200 162 P CA -0.395 62.761 63.100 0.093 0.000 0.772 162 P CB 0.564 32.302 31.700 0.062 0.000 0.855 163 K N 1.912 122.360 120.400 0.081 0.000 2.147 163 K HA -0.132 4.188 4.320 0.000 0.000 0.205 163 K C 0.284 176.918 176.600 0.057 0.000 1.049 163 K CA 1.558 57.888 56.287 0.071 0.000 0.936 163 K CB -0.354 32.174 32.500 0.046 0.000 0.722 163 K HN 0.259 nan 8.250 nan 0.000 0.446 164 D N 1.832 122.260 120.400 0.048 0.000 2.344 164 D HA 0.003 4.643 4.640 0.000 0.000 0.242 164 D C -0.358 175.969 176.300 0.045 0.000 1.159 164 D CA 0.362 54.387 54.000 0.041 0.000 0.859 164 D CB 0.069 40.889 40.800 0.033 0.000 0.925 164 D HN 0.186 nan 8.370 nan 0.000 0.510 165 T N 2.077 116.664 114.554 0.054 0.000 2.908 165 T HA 0.027 4.377 4.350 0.000 0.000 0.301 165 T C 0.631 175.363 174.700 0.054 0.000 1.019 165 T CA 0.232 62.366 62.100 0.056 0.000 1.152 165 T CB 1.041 69.948 68.868 0.064 0.000 0.966 165 T HN -0.128 nan 8.240 nan 0.000 0.540 166 K N 4.312 124.744 120.400 0.054 0.000 2.259 166 K HA 0.463 4.783 4.320 0.000 0.000 0.252 166 K C -2.443 174.194 176.600 0.062 0.000 0.936 166 K CA -2.230 54.089 56.287 0.053 0.000 0.810 166 K CB 2.032 34.559 32.500 0.046 0.000 1.143 166 K HN 0.328 nan 8.250 nan 0.000 0.427 167 P HA 0.251 nan 4.420 nan 0.000 0.278 167 P C -0.417 176.921 177.300 0.064 0.000 1.266 167 P CA -0.756 62.389 63.100 0.075 0.000 0.807 167 P CB 0.597 32.346 31.700 0.083 0.000 1.094 168 L N 0.394 121.655 121.223 0.063 0.000 2.397 168 L HA 0.284 4.624 4.340 0.000 0.000 0.271 168 L C 2.452 179.346 176.870 0.040 0.000 1.148 168 L CA 0.585 55.454 54.840 0.048 0.000 0.825 168 L CB -0.572 41.511 42.059 0.040 0.000 1.117 168 L HN 0.515 nan 8.230 nan 0.000 0.456 169 R N 2.711 123.230 120.500 0.032 0.000 2.103 169 R HA -0.173 4.167 4.340 0.000 0.000 0.242 169 R C 1.685 177.998 176.300 0.022 0.000 1.142 169 R CA 2.204 58.320 56.100 0.027 0.000 0.960 169 R CB -1.472 28.841 30.300 0.022 0.000 0.858 169 R HN 0.841 nan 8.270 nan 0.000 0.439 170 E N -0.450 119.759 120.200 0.015 0.000 2.160 170 E HA -0.102 4.248 4.350 0.000 0.000 0.195 170 E C 2.421 179.023 176.600 0.003 0.000 0.991 170 E CA 0.851 57.254 56.400 0.004 0.000 0.810 170 E CB -0.271 29.426 29.700 -0.005 0.000 0.742 170 E HN 0.695 nan 8.360 nan 0.000 0.466 171 G N 1.255 110.063 108.800 0.013 0.000 2.421 171 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 171 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 171 G C 1.566 176.489 174.900 0.038 0.000 1.171 171 G CA 0.448 45.559 45.100 0.019 0.000 0.775 171 G HN 0.097 nan 8.290 nan 0.000 0.543 172 L N 0.321 121.573 121.223 0.049 0.000 2.083 172 L HA -0.094 4.246 4.340 0.000 0.000 0.209 172 L C 3.188 180.080 176.870 0.037 0.000 1.083 172 L CA 1.340 56.212 54.840 0.054 0.000 0.752 172 L CB -0.550 41.537 42.059 0.047 0.000 0.899 172 L HN 0.211 nan 8.230 nan 0.000 0.433 173 E N -0.170 120.044 120.200 0.023 0.000 2.077 173 E HA -0.203 4.147 4.350 0.000 0.000 0.193 173 E C 2.282 178.887 176.600 0.007 0.000 0.989 173 E CA 0.984 57.393 56.400 0.014 0.000 0.800 173 E CB -0.563 29.142 29.700 0.007 0.000 0.746 173 E HN 0.644 nan 8.360 nan 0.000 0.452 174 A N 0.485 123.304 122.820 -0.002 0.000 1.940 174 A HA -0.134 4.186 4.320 0.000 0.000 0.219 174 A C 2.303 179.882 177.584 -0.007 0.000 1.176 174 A CA 1.667 53.692 52.037 -0.020 0.000 0.631 174 A CB -0.611 18.357 19.000 -0.052 0.000 0.814 174 A HN 0.445 nan 8.150 nan 0.000 0.446 175 I N -1.310 119.273 120.570 0.022 0.000 2.252 175 I HA -0.224 3.946 4.170 0.000 0.000 0.245 175 I C 2.691 178.834 176.117 0.043 0.000 1.102 175 I CA 1.507 62.842 61.300 0.059 0.000 1.385 175 I CB -0.326 37.746 38.000 0.120 0.000 1.064 175 I HN 0.333 nan 8.210 nan 0.000 0.414 176 R N 1.491 122.012 120.500 0.034 0.000 2.083 176 R HA -0.188 4.152 4.340 0.000 0.000 0.237 176 R C 2.005 178.315 176.300 0.017 0.000 1.137 176 R CA 1.643 57.758 56.100 0.025 0.000 0.951 176 R CB -0.038 30.275 30.300 0.021 0.000 0.851 176 R HN 0.270 nan 8.270 nan 0.000 0.434 177 K N -0.149 120.258 120.400 0.010 0.000 2.486 177 K HA 0.110 4.430 4.320 0.000 0.000 0.194 177 K C 0.216 176.817 176.600 0.002 0.000 1.033 177 K CA 0.182 56.471 56.287 0.004 0.000 1.004 177 K CB 0.435 32.934 32.500 -0.002 0.000 0.798 177 K HN 0.160 nan 8.250 nan 0.000 0.495 178 A N 1.695 124.518 122.820 0.005 0.000 2.477 178 A HA -0.004 4.316 4.320 0.000 0.000 0.246 178 A C 0.338 177.925 177.584 0.005 0.000 1.078 178 A CA -0.135 51.902 52.037 -0.000 0.000 0.770 178 A CB 0.273 19.276 19.000 0.005 0.000 1.011 178 A HN 0.150 nan 8.150 nan 0.000 0.494 179 D N 0.729 121.128 120.400 -0.001 0.000 2.240 179 D HA 0.087 4.727 4.640 0.000 0.000 0.206 179 D C -0.007 176.293 176.300 -0.000 0.000 0.963 179 D CA 1.237 55.238 54.000 0.001 0.000 0.863 179 D CB 0.352 41.151 40.800 -0.001 0.000 0.973 179 D HN 0.283 nan 8.370 nan 0.000 0.501 180 V N 1.719 121.629 119.914 -0.007 0.000 2.656 180 V HA 0.383 4.503 4.120 0.000 0.000 0.307 180 V C -0.297 175.797 176.094 0.001 0.000 1.051 180 V CA -0.718 61.578 62.300 -0.008 0.000 0.893 180 V CB 2.773 34.578 31.823 -0.029 0.000 0.999 180 V HN -0.073 nan 8.190 nan 0.000 0.426 181 I N 4.159 124.747 120.570 0.029 0.000 2.389 181 I HA 0.503 4.673 4.170 0.000 0.000 0.288 181 I C -0.761 175.406 176.117 0.083 0.000 0.999 181 I CA -0.788 60.559 61.300 0.080 0.000 1.129 181 I CB 1.969 40.055 38.000 0.143 0.000 1.288 181 I HN 0.277 nan 8.210 nan 0.000 0.444 182 V N 7.461 127.424 119.914 0.083 0.000 2.417 182 V HA 0.448 4.568 4.120 0.000 0.000 0.291 182 V C 0.042 176.249 176.094 0.189 0.000 1.024 182 V CA -0.482 61.858 62.300 0.068 0.000 0.861 182 V CB 1.849 33.656 31.823 -0.027 0.000 0.985 182 V HN 0.485 nan 8.190 nan 0.000 0.436 183 I N 4.818 125.499 120.570 0.185 0.000 2.330 183 I HA 0.719 4.889 4.170 0.000 0.000 0.289 183 I C 0.868 177.110 176.117 0.208 0.000 1.001 183 I CA 0.187 61.628 61.300 0.235 0.000 1.193 183 I CB 1.093 39.197 38.000 0.172 0.000 1.345 183 I HN 0.925 nan 8.210 nan 0.000 0.461 184 G N 7.717 116.613 108.800 0.160 0.000 2.698 184 G HA2 -0.130 3.830 3.960 0.000 0.000 0.225 184 G HA3 -0.130 3.830 3.960 0.000 0.000 0.225 184 G C -3.088 171.790 174.900 -0.037 0.000 1.345 184 G CA -1.040 44.104 45.100 0.074 0.000 0.871 184 G HN 0.444 nan 8.290 nan 0.000 0.540 185 P HA 0.619 nan 4.420 nan 0.000 0.279 185 P C 0.448 177.762 177.300 0.023 0.000 1.252 185 P CA 0.843 63.909 63.100 -0.055 0.000 0.811 185 P CB 1.638 33.299 31.700 -0.065 0.000 1.035 186 G N -0.373 108.455 108.800 0.045 0.000 2.313 186 G HA2 0.238 4.198 3.960 0.000 0.000 0.296 186 G HA3 0.238 4.198 3.960 0.000 0.000 0.296 186 G C -1.207 173.728 174.900 0.058 0.000 1.356 186 G CA -0.634 44.499 45.100 0.054 0.000 0.833 186 G HN 0.378 nan 8.290 nan 0.000 0.552 187 S N -0.110 115.619 115.700 0.050 0.000 2.558 187 S HA 0.033 4.503 4.470 0.000 0.000 0.293 187 S C 1.679 176.289 174.600 0.016 0.000 1.292 187 S CA -0.004 58.221 58.200 0.041 0.000 1.063 187 S CB 1.059 64.282 63.200 0.040 0.000 0.831 187 S HN 0.898 nan 8.310 nan 0.000 0.499 188 L N 4.147 125.353 121.223 -0.029 0.000 1.970 188 L HA -0.102 4.238 4.340 0.000 0.000 0.212 188 L C 1.539 178.243 176.870 -0.276 0.000 1.071 188 L CA 2.098 56.827 54.840 -0.186 0.000 0.751 188 L CB -0.692 41.135 42.059 -0.387 0.000 0.889 188 L HN 0.791 nan 8.230 nan 0.000 0.432 189 Y N -1.024 119.239 120.300 -0.061 0.000 2.490 189 Y HA 0.036 4.586 4.550 0.000 0.000 0.285 189 Y C 2.275 178.135 175.900 -0.067 0.000 1.117 189 Y CA 1.089 59.135 58.100 -0.089 0.000 1.262 189 Y CB -0.568 37.837 38.460 -0.090 0.000 1.043 189 Y HN 0.411 nan 8.280 nan 0.000 0.553 190 T N -6.094 108.509 114.554 0.082 0.000 3.044 190 T HA 0.270 4.620 4.350 0.000 0.000 0.260 190 T C 1.300 176.017 174.700 0.028 0.000 1.019 190 T CA 0.577 62.703 62.100 0.043 0.000 0.921 190 T CB 0.138 69.026 68.868 0.034 0.000 1.053 190 T HN 0.019 nan 8.240 nan 0.000 0.533 191 S N -0.216 115.500 115.700 0.027 0.000 3.171 191 S HA 0.270 4.740 4.470 0.000 0.000 0.258 191 S C 1.711 176.333 174.600 0.037 0.000 1.083 191 S CA 0.184 58.407 58.200 0.038 0.000 0.801 191 S CB 0.171 63.400 63.200 0.048 0.000 0.831 191 S HN 0.219 nan 8.310 nan 0.000 0.462 192 V N 2.930 122.853 119.914 0.015 0.000 2.255 192 V HA -0.020 4.100 4.120 0.000 0.000 0.243 192 V C 2.170 178.225 176.094 -0.066 0.000 1.038 192 V CA 1.590 63.887 62.300 -0.006 0.000 1.008 192 V CB -0.684 31.136 31.823 -0.005 0.000 0.645 192 V HN 0.352 nan 8.190 nan 0.000 0.449 193 L N -0.102 121.060 121.223 -0.102 0.000 2.046 193 L HA -0.123 4.217 4.340 0.000 0.000 0.208 193 L C -0.078 176.765 176.870 -0.044 0.000 1.077 193 L CA 1.754 56.524 54.840 -0.118 0.000 0.747 193 L CB -1.728 40.221 42.059 -0.183 0.000 0.896 193 L HN 0.360 nan 8.230 nan 0.000 0.432 194 P HA -0.120 nan 4.420 nan 0.000 0.221 194 P C 1.054 178.372 177.300 0.029 0.000 1.145 194 P CA 1.160 64.269 63.100 0.016 0.000 0.795 194 P CB -0.004 31.706 31.700 0.016 0.000 0.775 195 N N -0.860 117.854 118.700 0.024 0.000 2.197 195 N HA 0.024 4.764 4.740 0.000 0.000 0.184 195 N C 1.642 177.114 175.510 -0.063 0.000 1.030 195 N CA 0.965 54.044 53.050 0.048 0.000 0.851 195 N CB -0.584 37.984 38.487 0.136 0.000 1.003 195 N HN 0.140 nan 8.380 nan 0.000 0.430 196 L N 0.857 121.978 121.223 -0.170 0.000 2.201 196 L HA -0.027 4.313 4.340 0.000 0.000 0.212 196 L C 1.799 178.609 176.870 -0.099 0.000 1.105 196 L CA 0.563 55.259 54.840 -0.241 0.000 0.775 196 L CB -0.207 41.693 42.059 -0.264 0.000 0.913 196 L HN 0.108 nan 8.230 nan 0.000 0.440 197 L N -0.602 120.606 121.223 -0.026 0.000 2.591 197 L HA 0.062 4.402 4.340 0.000 0.000 0.228 197 L C 0.595 177.493 176.870 0.047 0.000 1.133 197 L CA -0.392 54.469 54.840 0.034 0.000 0.880 197 L CB 0.090 42.202 42.059 0.088 0.000 1.033 197 L HN -0.043 nan 8.230 nan 0.000 0.450 198 V N 1.904 121.840 119.914 0.037 0.000 2.540 198 V HA 0.025 4.145 4.120 0.000 0.000 0.297 198 V C -1.846 174.276 176.094 0.047 0.000 1.024 198 V CA -1.087 61.245 62.300 0.055 0.000 1.105 198 V CB 0.112 31.977 31.823 0.070 0.000 0.938 198 V HN 0.063 nan 8.190 nan 0.000 0.482 199 P HA 0.176 nan 4.420 nan 0.000 0.261 199 P C 0.965 178.288 177.300 0.039 0.000 1.183 199 P CA 1.564 64.689 63.100 0.042 0.000 0.761 199 P CB 0.406 32.132 31.700 0.043 0.000 0.785 200 G N 3.215 112.033 108.800 0.031 0.000 2.279 200 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 200 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 200 G C 0.964 175.884 174.900 0.033 0.000 1.015 200 G CA -0.012 45.107 45.100 0.032 0.000 0.621 200 G HN 0.422 nan 8.290 nan 0.000 0.506 201 I N 1.223 121.811 120.570 0.030 0.000 2.202 201 I HA -0.071 4.099 4.170 0.000 0.000 0.242 201 I C 2.949 179.055 176.117 -0.018 0.000 1.091 201 I CA 1.697 63.012 61.300 0.026 0.000 1.368 201 I CB -1.431 36.573 38.000 0.006 0.000 1.058 201 I HN 0.415 nan 8.210 nan 0.000 0.410 202 C N 0.906 120.182 119.300 -0.040 0.000 2.425 202 C HA -0.157 4.303 4.460 0.000 0.000 0.277 202 C C 2.681 177.661 174.990 -0.016 0.000 1.280 202 C CA 0.782 59.772 59.018 -0.046 0.000 1.744 202 C CB -0.902 26.816 27.740 -0.038 0.000 1.989 202 C HN 0.488 nan 8.230 nan 0.000 0.491 203 E N 1.308 121.508 120.200 -0.000 0.000 2.051 203 E HA -0.098 4.252 4.350 0.000 0.000 0.192 203 E C 2.313 178.922 176.600 0.015 0.000 0.991 203 E CA 1.522 57.926 56.400 0.008 0.000 0.799 203 E CB -0.576 29.131 29.700 0.012 0.000 0.748 203 E HN 0.621 nan 8.360 nan 0.000 0.449 204 A N 0.755 123.591 122.820 0.026 0.000 1.908 204 A HA -0.185 4.135 4.320 0.000 0.000 0.218 204 A C 2.293 179.903 177.584 0.043 0.000 1.181 204 A CA 1.407 53.468 52.037 0.040 0.000 0.627 204 A CB -0.752 18.285 19.000 0.062 0.000 0.818 204 A HN 0.208 nan 8.150 nan 0.000 0.445 205 I N -0.625 119.967 120.570 0.036 0.000 2.226 205 I HA -0.267 3.903 4.170 0.000 0.000 0.245 205 I C 2.571 178.700 176.117 0.019 0.000 1.100 205 I CA 1.857 63.177 61.300 0.034 0.000 1.374 205 I CB -0.250 37.746 38.000 -0.006 0.000 1.057 205 I HN 0.385 nan 8.210 nan 0.000 0.413 206 K N 0.513 120.917 120.400 0.007 0.000 2.057 206 K HA -0.225 4.095 4.320 0.000 0.000 0.207 206 K C 2.203 178.809 176.600 0.011 0.000 1.049 206 K CA 1.321 57.611 56.287 0.005 0.000 0.931 206 K CB 0.040 32.540 32.500 0.000 0.000 0.714 206 K HN 0.210 nan 8.250 nan 0.000 0.440 207 Q N 0.695 120.504 119.800 0.015 0.000 2.226 207 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 207 Q C 1.023 177.034 176.000 0.018 0.000 0.975 207 Q CA 0.576 56.389 55.803 0.016 0.000 0.866 207 Q CB -0.365 28.384 28.738 0.018 0.000 0.915 207 Q HN 0.177 nan 8.270 nan 0.000 0.440 208 S N 0.411 116.126 115.700 0.024 0.000 2.576 208 S HA 0.092 4.562 4.470 0.000 0.000 0.276 208 S C 1.017 175.630 174.600 0.021 0.000 1.339 208 S CA 0.168 58.384 58.200 0.026 0.000 1.039 208 S CB 0.828 64.050 63.200 0.038 0.000 0.902 208 S HN 0.404 nan 8.310 nan 0.000 0.516 209 T N 1.804 116.370 114.554 0.019 0.000 3.086 209 T HA 0.481 4.831 4.350 0.000 0.000 0.250 209 T C 0.653 175.363 174.700 0.016 0.000 1.074 209 T CA 0.101 62.211 62.100 0.016 0.000 0.988 209 T CB -0.184 68.692 68.868 0.013 0.000 0.988 209 T HN 0.772 nan 8.240 nan 0.000 0.530 210 A N 1.856 124.688 122.820 0.020 0.000 2.466 210 A HA 0.399 4.719 4.320 0.000 0.000 0.238 210 A C 0.658 178.254 177.584 0.020 0.000 1.074 210 A CA -0.550 51.498 52.037 0.019 0.000 0.774 210 A CB 0.039 19.053 19.000 0.025 0.000 1.015 210 A HN 0.555 nan 8.150 nan 0.000 0.498 211 R N 0.575 121.084 120.500 0.015 0.000 2.442 211 R HA 0.217 4.557 4.340 0.000 0.000 0.291 211 R C -0.931 175.381 176.300 0.020 0.000 1.069 211 R CA 0.253 56.361 56.100 0.014 0.000 1.022 211 R CB 0.185 30.489 30.300 0.006 0.000 0.976 211 R HN 0.619 nan 8.270 nan 0.000 0.443 212 K N 3.374 123.789 120.400 0.025 0.000 2.425 212 K HA 0.305 4.625 4.320 0.000 0.000 0.259 212 K C -1.255 175.368 176.600 0.038 0.000 0.978 212 K CA -0.582 55.727 56.287 0.038 0.000 0.883 212 K CB 2.289 34.811 32.500 0.037 0.000 1.110 212 K HN 0.238 nan 8.250 nan 0.000 0.436 213 V N 3.568 123.503 119.914 0.036 0.000 2.417 213 V HA 0.245 4.365 4.120 0.000 0.000 0.291 213 V C -1.064 175.073 176.094 0.071 0.000 1.024 213 V CA -0.985 61.330 62.300 0.024 0.000 0.861 213 V CB 0.913 32.712 31.823 -0.040 0.000 0.985 213 V HN 0.602 nan 8.190 nan 0.000 0.436 214 Y N 5.829 126.095 120.300 -0.056 0.000 2.341 214 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 214 Y C -0.105 175.736 175.900 -0.099 0.000 0.997 214 Y CA -1.454 56.610 58.100 -0.061 0.000 1.149 214 Y CB 1.041 39.476 38.460 -0.041 0.000 1.171 214 Y HN 0.570 nan 8.280 nan 0.000 0.494 215 I N 7.697 127.980 120.570 -0.479 0.000 2.281 215 I HA 0.109 4.279 4.170 0.000 0.000 0.293 215 I C 0.129 175.716 176.117 -0.884 0.000 1.085 215 I CA -0.332 60.604 61.300 -0.608 0.000 1.257 215 I CB 0.074 37.775 38.000 -0.500 0.000 1.430 215 I HN 0.640 nan 8.210 nan 0.000 0.489 216 C N 6.658 125.437 119.300 -0.868 0.000 2.605 216 C HA 0.190 4.650 4.460 0.000 0.000 0.404 216 C C 0.750 175.513 174.990 -0.379 0.000 1.284 216 C CA -0.540 57.982 59.018 -0.827 0.000 2.199 216 C CB -0.489 26.960 27.740 -0.484 0.000 2.647 216 C HN 0.722 nan 8.230 nan 0.000 0.604 217 N N 2.405 120.879 118.700 -0.378 0.000 2.407 217 N HA 0.261 5.001 4.740 0.000 0.000 0.250 217 N C -0.046 175.349 175.510 -0.192 0.000 1.236 217 N CA -0.163 52.753 53.050 -0.223 0.000 0.879 217 N CB 0.562 38.923 38.487 -0.210 0.000 1.088 217 N HN 0.522 nan 8.380 nan 0.000 0.450 221 Q N 0.823 120.658 119.800 0.060 0.000 2.304 221 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 221 Q C -0.600 175.418 176.000 0.030 0.000 1.035 221 Q CA -0.751 55.085 55.803 0.054 0.000 0.781 221 Q CB 2.272 31.038 28.738 0.046 0.000 1.261 221 Q HN 0.713 nan 8.270 nan 0.000 0.444 222 N N 0.678 119.400 118.700 0.037 0.000 2.454 222 N HA 0.003 4.743 4.740 0.000 0.000 0.260 222 N C 0.717 176.234 175.510 0.012 0.000 1.218 222 N CA 1.378 54.444 53.050 0.027 0.000 0.904 222 N CB 0.343 38.846 38.487 0.026 0.000 1.065 222 N HN 0.923 nan 8.380 nan 0.000 0.462 223 G N 2.543 111.347 108.800 0.007 0.000 2.179 223 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 223 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 223 G C 0.568 175.454 174.900 -0.024 0.000 0.977 223 G CA 0.713 45.809 45.100 -0.007 0.000 0.641 223 G HN 0.718 nan 8.290 nan 0.000 0.533 224 E N -1.777 118.409 120.200 -0.024 0.000 2.905 224 E HA 0.152 4.502 4.350 0.000 0.000 0.197 224 E C 1.583 178.112 176.600 -0.118 0.000 1.016 224 E CA 0.813 57.206 56.400 -0.012 0.000 1.307 224 E CB 0.525 30.255 29.700 0.050 0.000 1.255 224 E HN 0.548 nan 8.360 nan 0.000 0.527 225 T N -0.249 114.162 114.554 -0.239 0.000 3.380 225 T HA 0.212 4.562 4.350 0.000 0.000 0.289 225 T C -0.425 174.155 174.700 -0.199 0.000 1.012 225 T CA -0.535 61.147 62.100 -0.696 0.000 0.944 225 T CB -0.127 68.367 68.868 -0.623 0.000 1.172 225 T HN -0.150 nan 8.240 nan 0.000 0.502 226 D N 2.311 122.713 120.400 0.004 0.000 2.520 226 D HA 0.259 4.899 4.640 0.000 0.000 0.243 226 D C 1.477 177.921 176.300 0.241 0.000 1.160 226 D CA 1.800 55.869 54.000 0.116 0.000 0.877 226 D CB 0.578 41.435 40.800 0.094 0.000 1.150 226 D HN 0.674 nan 8.370 nan 0.000 0.494 227 G N 2.481 111.404 108.800 0.205 0.000 2.162 227 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 227 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 227 G C 0.108 175.155 174.900 0.245 0.000 0.976 227 G CA -0.083 45.132 45.100 0.192 0.000 0.655 227 G HN 0.489 nan 8.290 nan 0.000 0.533 228 Y N 2.336 122.662 120.300 0.043 0.000 2.526 228 Y HA 0.410 4.960 4.550 -0.000 0.000 0.330 228 Y C 1.764 177.735 175.900 0.118 0.000 1.156 228 Y CA 0.144 58.254 58.100 0.016 0.000 1.419 228 Y CB 0.519 38.868 38.460 -0.186 0.000 1.250 228 Y HN 0.352 nan 8.280 nan 0.000 0.540 229 T N -1.011 113.646 114.554 0.171 0.000 2.810 229 T HA 0.509 4.859 4.350 0.000 0.000 0.277 229 T C 1.362 176.255 174.700 0.322 0.000 0.973 229 T CA -0.298 61.914 62.100 0.186 0.000 0.949 229 T CB 0.961 69.879 68.868 0.085 0.000 1.075 229 T HN 0.644 nan 8.240 nan 0.000 0.537 230 A N 0.732 123.686 122.820 0.224 0.000 1.933 230 A HA -0.026 4.294 4.320 0.000 0.000 0.218 230 A C 2.679 180.409 177.584 0.243 0.000 1.175 230 A CA 2.163 54.336 52.037 0.227 0.000 0.628 230 A CB -1.545 17.517 19.000 0.102 0.000 0.814 230 A HN 1.145 nan 8.150 nan 0.000 0.444 231 S N 0.200 115.986 115.700 0.144 0.000 2.382 231 S HA -0.193 4.277 4.470 0.000 0.000 0.228 231 S C 1.411 176.054 174.600 0.072 0.000 1.027 231 S CA 1.472 59.729 58.200 0.096 0.000 0.991 231 S CB -0.535 62.692 63.200 0.046 0.000 0.823 231 S HN 0.511 nan 8.310 nan 0.000 0.469 232 D N 1.360 121.779 120.400 0.031 0.000 2.144 232 D HA -0.089 4.551 4.640 0.000 0.000 0.199 232 D C 1.792 178.085 176.300 -0.012 0.000 0.984 232 D CA 1.558 55.469 54.000 -0.148 0.000 0.834 232 D CB -0.596 39.905 40.800 -0.499 0.000 0.955 232 D HN 0.623 nan 8.370 nan 0.000 0.465 233 H N -0.087 119.099 119.070 0.193 0.000 2.321 233 H HA -0.046 4.510 4.556 0.000 0.000 0.300 233 H C 1.919 177.272 175.328 0.042 0.000 1.087 233 H CA 0.790 56.963 56.048 0.209 0.000 1.319 233 H CB -0.274 29.667 29.762 0.298 0.000 1.379 233 H HN 0.023 nan 8.280 nan 0.000 0.501 234 L N 0.684 122.026 121.223 0.198 0.000 2.046 234 L HA -0.164 4.176 4.340 0.000 0.000 0.208 234 L C 2.264 179.128 176.870 -0.010 0.000 1.077 234 L CA 1.610 56.468 54.840 0.031 0.000 0.747 234 L CB -0.691 41.431 42.059 0.104 0.000 0.896 234 L HN 0.172 nan 8.230 nan 0.000 0.432 235 Q N -0.064 119.752 119.800 0.026 0.000 2.096 235 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 235 Q C 2.168 178.194 176.000 0.044 0.000 0.982 235 Q CA 2.331 58.145 55.803 0.018 0.000 0.850 235 Q CB -0.559 28.178 28.738 -0.000 0.000 0.901 235 Q HN 0.603 nan 8.270 nan 0.000 0.422 236 A N -0.074 122.783 122.820 0.062 0.000 1.933 236 A HA -0.020 4.300 4.320 0.000 0.000 0.218 236 A C 1.275 178.929 177.584 0.118 0.000 1.175 236 A CA 0.737 52.864 52.037 0.149 0.000 0.628 236 A CB -0.633 18.433 19.000 0.111 0.000 0.814 236 A HN 0.433 nan 8.150 nan 0.000 0.444 240 H N -0.682 118.395 119.070 0.013 0.000 2.497 240 H HA 0.289 4.845 4.556 -0.000 0.000 0.282 240 H C 1.364 176.689 175.328 -0.005 0.000 1.003 240 H CA 1.248 57.309 56.048 0.021 0.000 1.307 240 H CB 0.453 30.238 29.762 0.037 0.000 1.437 240 H HN 0.181 nan 8.280 nan 0.000 0.544 241 C N -0.973 118.380 119.300 0.088 0.000 3.757 241 C HA 0.616 5.075 4.460 0.000 0.000 0.358 241 C C 1.414 176.403 174.990 -0.001 0.000 1.484 241 C CA 0.148 59.179 59.018 0.022 0.000 1.862 241 C CB -0.015 27.711 27.740 -0.024 0.000 2.654 241 C HN 0.854 nan 8.230 nan 0.000 0.699 242 G N 1.469 110.270 108.800 0.001 0.000 2.593 242 G HA2 -0.079 3.881 3.960 0.000 0.000 0.237 242 G HA3 -0.079 3.881 3.960 0.000 0.000 0.237 242 G C -0.249 174.643 174.900 -0.012 0.000 1.312 242 G CA 0.070 45.166 45.100 -0.007 0.000 0.896 242 G HN 1.277 nan 8.290 nan 0.000 0.574 243 V N -1.994 117.914 119.914 -0.010 0.000 2.863 243 V HA 0.834 4.954 4.120 0.000 0.000 0.307 243 V C 1.711 177.798 176.094 -0.010 0.000 1.061 243 V CA 0.731 63.025 62.300 -0.009 0.000 1.024 243 V CB 0.764 32.584 31.823 -0.005 0.000 1.049 243 V HN 3.057 nan 8.190 nan 0.000 0.471 244 G N 1.871 110.667 108.800 -0.008 0.000 2.143 244 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 244 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 244 G C 0.230 175.125 174.900 -0.010 0.000 0.991 244 G CA 0.387 45.485 45.100 -0.005 0.000 0.689 244 G HN 0.752 nan 8.290 nan 0.000 0.522 245 I N -0.836 119.721 120.570 -0.021 0.000 3.039 245 I HA 0.231 4.401 4.170 0.000 0.000 0.270 245 I C 1.093 177.194 176.117 -0.027 0.000 1.150 245 I CA 0.655 61.932 61.300 -0.038 0.000 1.448 245 I CB -0.112 37.846 38.000 -0.070 0.000 1.197 245 I HN 0.031 nan 8.210 nan 0.000 0.450 246 V N 2.568 122.470 119.914 -0.019 0.000 2.487 246 V HA 0.303 4.423 4.120 0.000 0.000 0.298 246 V C 0.389 176.495 176.094 0.020 0.000 1.028 246 V CA -0.509 61.796 62.300 0.008 0.000 0.860 246 V CB 2.397 34.223 31.823 0.004 0.000 0.991 246 V HN 0.123 nan 8.190 nan 0.000 0.427 247 D N 1.252 121.669 120.400 0.028 0.000 2.269 247 D HA 0.111 4.751 4.640 0.000 0.000 0.220 247 D C 0.107 176.425 176.300 0.031 0.000 0.962 247 D CA 0.899 54.914 54.000 0.025 0.000 0.884 247 D CB 0.582 41.394 40.800 0.020 0.000 1.023 247 D HN 0.527 nan 8.370 nan 0.000 0.484 248 D N 0.108 120.530 120.400 0.036 0.000 2.575 248 D HA 0.370 5.010 4.640 0.000 0.000 0.236 248 D C -0.548 175.784 176.300 0.053 0.000 1.075 248 D CA -0.497 53.525 54.000 0.036 0.000 0.860 248 D CB 2.971 43.782 40.800 0.017 0.000 1.475 248 D HN -0.042 nan 8.370 nan 0.000 0.474 249 I N 1.883 122.485 120.570 0.053 0.000 2.378 249 I HA 0.343 4.513 4.170 0.000 0.000 0.291 249 I C -1.147 174.952 176.117 -0.029 0.000 0.992 249 I CA -0.793 60.535 61.300 0.047 0.000 1.154 249 I CB 1.344 39.411 38.000 0.113 0.000 1.315 249 I HN 0.167 nan 8.210 nan 0.000 0.448 250 L N 9.275 130.418 121.223 -0.133 0.000 2.257 250 L HA 0.623 4.963 4.340 0.000 0.000 0.290 250 L C -0.950 175.835 176.870 -0.142 0.000 1.044 250 L CA -0.497 54.237 54.840 -0.177 0.000 0.810 250 L CB 1.185 43.016 42.059 -0.380 0.000 1.193 250 L HN 0.540 nan 8.230 nan 0.000 0.425 251 V N 0.861 120.801 119.914 0.044 0.000 2.876 251 V HA 0.424 4.544 4.120 0.000 0.000 0.312 251 V C -0.770 175.501 176.094 0.295 0.000 1.085 251 V CA -0.919 61.442 62.300 0.102 0.000 0.945 251 V CB 1.555 33.403 31.823 0.043 0.000 1.017 251 V HN 0.796 nan 8.190 nan 0.000 0.428 252 H N 2.899 122.065 119.070 0.161 0.000 2.969 252 H HA 0.587 5.143 4.556 -0.000 0.000 0.269 252 H C 1.002 176.326 175.328 -0.007 0.000 1.223 252 H CA 0.527 56.649 56.048 0.124 0.000 1.400 252 H CB 0.934 30.732 29.762 0.059 0.000 1.500 252 H HN 1.030 nan 8.280 nan 0.000 0.486 253 G N 4.475 113.055 108.800 -0.367 0.000 3.233 253 G HA2 0.029 3.989 3.960 0.000 0.000 0.227 253 G HA3 0.029 3.989 3.960 0.000 0.000 0.227 253 G C -0.008 174.614 174.900 -0.462 0.000 1.175 253 G CA -0.276 44.628 45.100 -0.326 0.000 0.781 253 G HN 0.461 nan 8.290 nan 0.000 0.542 254 E N 0.374 120.098 120.200 -0.794 0.000 2.264 254 E HA 0.430 4.780 4.350 0.000 0.000 0.260 254 E C -2.330 174.095 176.600 -0.292 0.000 0.961 254 E CA -1.871 54.167 56.400 -0.604 0.000 0.834 254 E CB 1.537 30.707 29.700 -0.884 0.000 1.230 254 E HN -0.056 nan 8.360 nan 0.000 0.412 255 P HA 0.320 nan 4.420 nan 0.000 0.279 255 P C -0.367 177.035 177.300 0.170 0.000 1.282 255 P CA -0.476 62.656 63.100 0.054 0.000 0.788 255 P CB 0.567 32.292 31.700 0.042 0.000 1.139 256 I N -0.802 119.834 120.570 0.110 0.000 2.647 256 I HA 0.289 4.459 4.170 0.000 0.000 0.295 256 I C 0.477 176.624 176.117 0.050 0.000 1.078 256 I CA -0.829 60.519 61.300 0.080 0.000 1.048 256 I CB 1.335 39.347 38.000 0.021 0.000 1.239 256 I HN 0.646 nan 8.210 nan 0.000 0.421 257 S N 2.503 118.228 115.700 0.041 0.000 2.558 257 S HA 0.009 4.479 4.470 0.000 0.000 0.287 257 S C 0.691 175.313 174.600 0.036 0.000 1.321 257 S CA 0.112 58.334 58.200 0.037 0.000 1.048 257 S CB 0.382 63.601 63.200 0.032 0.000 0.844 257 S HN 0.720 nan 8.310 nan 0.000 0.512 258 D N 2.234 122.655 120.400 0.034 0.000 2.178 258 D HA -0.024 4.616 4.640 0.000 0.000 0.202 258 D C 1.948 178.273 176.300 0.041 0.000 0.974 258 D CA 1.563 55.584 54.000 0.035 0.000 0.841 258 D CB -0.777 40.041 40.800 0.029 0.000 0.953 258 D HN 0.760 nan 8.370 nan 0.000 0.478 259 T N 0.353 114.931 114.554 0.040 0.000 2.746 259 T HA -0.089 4.261 4.350 0.000 0.000 0.267 259 T C 2.279 177.020 174.700 0.068 0.000 1.039 259 T CA 0.717 62.843 62.100 0.044 0.000 1.142 259 T CB -0.347 68.543 68.868 0.036 0.000 0.866 259 T HN -0.014 nan 8.240 nan 0.000 0.444 260 V N 1.539 121.501 119.914 0.080 0.000 2.270 260 V HA -0.179 3.941 4.120 0.000 0.000 0.245 260 V C 2.497 178.700 176.094 0.181 0.000 1.043 260 V CA 1.587 63.971 62.300 0.140 0.000 1.014 260 V CB -0.529 31.347 31.823 0.088 0.000 0.645 260 V HN 0.450 nan 8.190 nan 0.000 0.447 261 K N 0.314 120.771 120.400 0.095 0.000 2.089 261 K HA -0.242 4.078 4.320 0.000 0.000 0.210 261 K C 2.262 178.933 176.600 0.119 0.000 1.048 261 K CA 1.760 58.101 56.287 0.090 0.000 0.926 261 K CB -0.481 32.049 32.500 0.051 0.000 0.714 261 K HN 0.501 nan 8.250 nan 0.000 0.448 262 A N 1.537 124.412 122.820 0.091 0.000 1.898 262 A HA -0.185 4.135 4.320 0.000 0.000 0.216 262 A C 2.065 179.691 177.584 0.070 0.000 1.181 262 A CA 1.427 53.505 52.037 0.068 0.000 0.620 262 A CB -0.330 18.697 19.000 0.046 0.000 0.819 262 A HN 0.171 nan 8.150 nan 0.000 0.442 263 K N -1.550 118.898 120.400 0.081 0.000 2.057 263 K HA -0.170 4.150 4.320 0.000 0.000 0.207 263 K C 1.793 178.385 176.600 -0.014 0.000 1.049 263 K CA 1.686 57.986 56.287 0.022 0.000 0.931 263 K CB -0.304 32.199 32.500 0.006 0.000 0.714 263 K HN 0.555 nan 8.250 nan 0.000 0.440 264 Y N 0.356 120.657 120.300 0.002 0.000 2.293 264 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 264 Y C 2.253 178.158 175.900 0.009 0.000 1.137 264 Y CA 1.117 59.219 58.100 0.004 0.000 1.202 264 Y CB -0.300 38.161 38.460 0.003 0.000 0.990 264 Y HN 0.168 nan 8.280 nan 0.000 0.537 265 A N 0.122 123.029 122.820 0.145 0.000 2.019 265 A HA -0.203 4.117 4.320 0.000 0.000 0.219 265 A C 2.134 179.747 177.584 0.047 0.000 1.164 265 A CA 1.486 53.575 52.037 0.087 0.000 0.644 265 A CB -0.471 18.571 19.000 0.069 0.000 0.805 265 A HN 0.392 nan 8.150 nan 0.000 0.449 266 K N -0.191 120.223 120.400 0.023 0.000 2.280 266 K HA -0.101 4.219 4.320 0.000 0.000 0.202 266 K C 0.702 177.296 176.600 -0.009 0.000 1.047 266 K CA 1.265 57.551 56.287 -0.001 0.000 0.942 266 K CB -0.030 32.457 32.500 -0.021 0.000 0.739 266 K HN 0.593 nan 8.250 nan 0.000 0.457 267 E N 0.653 120.847 120.200 -0.011 0.000 2.437 267 E HA 0.053 4.403 4.350 0.000 0.000 0.195 267 E C -0.716 175.900 176.600 0.027 0.000 1.029 267 E CA -0.087 56.307 56.400 -0.009 0.000 0.948 267 E CB 0.392 30.064 29.700 -0.047 0.000 1.082 267 E HN 0.119 nan 8.360 nan 0.000 0.456 268 K N -0.069 120.355 120.400 0.040 0.000 3.035 268 K HA -0.213 4.107 4.320 0.000 0.000 0.262 268 K C -0.279 176.366 176.600 0.075 0.000 1.024 268 K CA 0.513 56.832 56.287 0.052 0.000 0.748 268 K CB -1.565 30.958 32.500 0.038 0.000 1.247 268 K HN 0.198 nan 8.250 nan 0.000 0.482 269 A N 1.766 124.652 122.820 0.111 0.000 2.324 269 A HA 0.562 4.882 4.320 0.000 0.000 0.330 269 A C 0.118 177.785 177.584 0.139 0.000 1.165 269 A CA -0.563 51.563 52.037 0.148 0.000 0.813 269 A CB 0.846 20.001 19.000 0.258 0.000 1.197 269 A HN 0.337 nan 8.150 nan 0.000 0.484 270 E N 1.731 121.989 120.200 0.097 0.000 2.416 270 E HA 0.608 4.958 4.350 0.000 0.000 0.273 270 E C -3.061 173.558 176.600 0.031 0.000 0.935 270 E CA -2.260 54.179 56.400 0.065 0.000 0.784 270 E CB 1.304 31.046 29.700 0.069 0.000 1.301 270 E HN 0.267 nan 8.360 nan 0.000 0.454 271 P HA 0.005 nan 4.420 nan 0.000 0.266 271 P C -0.483 176.842 177.300 0.042 0.000 1.195 271 P CA -0.281 62.817 63.100 -0.003 0.000 0.768 271 P CB 0.523 32.225 31.700 0.003 0.000 0.838 272 V N 5.373 125.313 119.914 0.043 0.000 2.387 272 V HA 0.030 4.150 4.120 0.000 0.000 0.260 272 V C 0.769 176.904 176.094 0.070 0.000 1.054 272 V CA -0.279 62.074 62.300 0.088 0.000 0.967 272 V CB -0.373 31.481 31.823 0.051 0.000 1.036 272 V HN 0.405 nan 8.190 nan 0.000 0.481 273 I N 5.768 126.385 120.570 0.080 0.000 2.668 273 I HA 0.024 4.194 4.170 0.000 0.000 0.285 273 I C 0.421 176.569 176.117 0.052 0.000 1.168 273 I CA 0.467 61.799 61.300 0.053 0.000 1.424 273 I CB 1.036 39.066 38.000 0.050 0.000 1.377 273 I HN 0.236 nan 8.210 nan 0.000 0.560 274 V N 6.985 126.914 119.914 0.025 0.000 2.353 274 V HA 0.095 4.215 4.120 0.000 0.000 0.264 274 V C -0.079 176.025 176.094 0.016 0.000 1.049 274 V CA -0.726 61.586 62.300 0.020 0.000 0.896 274 V CB 0.726 32.545 31.823 -0.005 0.000 1.025 274 V HN 0.703 nan 8.190 nan 0.000 0.475 275 D N 3.093 123.511 120.400 0.029 0.000 2.499 275 D HA 0.193 4.833 4.640 0.000 0.000 0.225 275 D C 0.632 176.944 176.300 0.019 0.000 1.124 275 D CA -0.618 53.394 54.000 0.021 0.000 0.938 275 D CB 1.225 42.040 40.800 0.025 0.000 1.014 275 D HN 0.503 nan 8.370 nan 0.000 0.517 276 E N 0.272 120.478 120.200 0.010 0.000 2.110 276 E HA -0.253 4.097 4.350 0.000 0.000 0.193 276 E C 2.196 178.802 176.600 0.010 0.000 0.988 276 E CA 1.729 58.135 56.400 0.009 0.000 0.804 276 E CB -0.247 29.452 29.700 -0.001 0.000 0.745 276 E HN 0.812 nan 8.360 nan 0.000 0.458 277 H N 1.685 120.759 119.070 0.007 0.000 2.293 277 H HA -0.006 4.550 4.556 0.000 0.000 0.300 277 H C 1.916 177.250 175.328 0.010 0.000 1.082 277 H CA 1.824 57.876 56.048 0.007 0.000 1.308 277 H CB -0.597 29.167 29.762 0.004 0.000 1.375 277 H HN 0.002 nan 8.280 nan 0.000 0.495 278 K N -0.032 120.375 120.400 0.012 0.000 2.148 278 K HA 0.025 4.345 4.320 0.000 0.000 0.204 278 K C 2.404 179.016 176.600 0.020 0.000 1.050 278 K CA 1.105 57.401 56.287 0.013 0.000 0.942 278 K CB -0.088 32.420 32.500 0.013 0.000 0.724 278 K HN 0.446 nan 8.250 nan 0.000 0.446 279 L N 1.085 122.324 121.223 0.027 0.000 2.056 279 L HA -0.198 4.142 4.340 0.000 0.000 0.207 279 L C 2.612 179.498 176.870 0.027 0.000 1.078 279 L CA 1.303 56.165 54.840 0.036 0.000 0.749 279 L CB -0.434 41.650 42.059 0.042 0.000 0.901 279 L HN 0.160 nan 8.230 nan 0.000 0.433 280 K N 0.774 121.186 120.400 0.020 0.000 2.032 280 K HA -0.200 4.120 4.320 0.000 0.000 0.209 280 K C 2.118 178.726 176.600 0.014 0.000 1.048 280 K CA 1.545 57.841 56.287 0.016 0.000 0.927 280 K CB -0.210 32.297 32.500 0.011 0.000 0.712 280 K HN 0.217 nan 8.250 nan 0.000 0.441 281 A N 1.120 123.947 122.820 0.012 0.000 1.978 281 A HA -0.121 4.199 4.320 0.000 0.000 0.220 281 A C 2.038 179.628 177.584 0.010 0.000 1.170 281 A CA 1.451 53.494 52.037 0.009 0.000 0.636 281 A CB -0.619 18.385 19.000 0.007 0.000 0.810 281 A HN 0.396 nan 8.150 nan 0.000 0.448 282 L N -1.344 119.887 121.223 0.014 0.000 2.610 282 L HA 0.117 4.457 4.340 0.000 0.000 0.232 282 L C 1.668 178.547 176.870 0.014 0.000 1.149 282 L CA 0.564 55.413 54.840 0.015 0.000 0.872 282 L CB -0.238 41.833 42.059 0.021 0.000 0.992 282 L HN 0.620 nan 8.230 nan 0.000 0.447 283 G N 0.376 109.185 108.800 0.015 0.000 2.132 283 G HA2 -0.233 3.727 3.960 0.000 0.000 0.234 283 G HA3 -0.233 3.727 3.960 0.000 0.000 0.234 283 G C 0.182 175.092 174.900 0.017 0.000 0.989 283 G CA 0.147 45.255 45.100 0.013 0.000 0.676 283 G HN 0.239 nan 8.290 nan 0.000 0.522 284 V N -1.587 118.341 119.914 0.023 0.000 2.850 284 V HA 0.984 5.104 4.120 0.000 0.000 0.315 284 V C 0.972 177.083 176.094 0.028 0.000 1.064 284 V CA -0.385 61.932 62.300 0.028 0.000 0.979 284 V CB 1.633 33.481 31.823 0.042 0.000 1.039 284 V HN 1.225 nan 8.190 nan 0.000 0.452 285 G N 0.887 109.704 108.800 0.027 0.000 2.503 285 G HA2 0.513 4.473 3.960 0.000 0.000 0.257 285 G HA3 0.513 4.473 3.960 0.000 0.000 0.257 285 G C -0.267 174.651 174.900 0.031 0.000 1.214 285 G CA -0.266 44.849 45.100 0.026 0.000 0.839 285 G HN 0.906 nan 8.290 nan 0.000 0.559 286 T N 1.422 115.993 114.554 0.029 0.000 2.786 286 T HA 0.396 4.746 4.350 0.000 0.000 0.283 286 T C 0.089 174.816 174.700 0.045 0.000 0.992 286 T CA -0.071 62.050 62.100 0.034 0.000 0.954 286 T CB 0.858 69.743 68.868 0.028 0.000 0.934 286 T HN 0.330 nan 8.240 nan 0.000 0.440 287 I N 2.968 123.576 120.570 0.063 0.000 2.307 287 I HA 0.368 4.538 4.170 0.000 0.000 0.287 287 I C 0.419 176.671 176.117 0.226 0.000 1.054 287 I CA -0.339 61.035 61.300 0.124 0.000 1.218 287 I CB 0.991 39.056 38.000 0.108 0.000 1.398 287 I HN 0.444 nan 8.210 nan 0.000 0.475 288 S N 4.853 120.642 115.700 0.147 0.000 2.473 288 S HA 0.620 5.090 4.470 0.000 0.000 0.307 288 S C -0.948 173.587 174.600 -0.110 0.000 1.094 288 S CA -0.315 57.935 58.200 0.083 0.000 1.070 288 S CB 1.224 64.408 63.200 -0.027 0.000 1.019 288 S HN 0.658 nan 8.310 nan 0.000 0.480 289 D N 1.133 121.312 120.400 -0.367 0.000 2.792 289 D HA 0.219 4.859 4.640 0.000 0.000 0.335 289 D C -1.788 174.059 176.300 -0.756 0.000 1.353 289 D CA -0.493 53.059 54.000 -0.747 0.000 0.839 289 D CB 0.492 40.629 40.800 -1.105 0.000 1.396 289 D HN 0.510 nan 8.370 nan 0.000 0.479 290 Y N 1.266 121.279 120.300 -0.479 0.000 2.539 290 Y HA 0.270 4.820 4.550 -0.000 0.000 0.352 290 Y C 0.637 176.470 175.900 -0.111 0.000 1.004 290 Y CA -0.047 57.966 58.100 -0.146 0.000 1.278 290 Y CB 0.161 38.590 38.460 -0.051 0.000 1.136 290 Y HN 0.175 nan 8.280 nan 0.000 0.528 291 F N 1.196 121.432 119.950 0.475 0.000 2.706 291 F HA 0.214 4.741 4.527 -0.000 0.000 0.313 291 F C 0.336 176.206 175.800 0.116 0.000 1.096 291 F CA -0.664 57.505 58.000 0.281 0.000 1.219 291 F CB 0.327 39.506 39.000 0.298 0.000 1.051 291 F HN 0.244 nan 8.300 nan 0.000 0.568 292 V N -0.891 119.065 119.914 0.070 0.000 2.815 292 V HA 0.786 4.906 4.120 0.000 0.000 0.314 292 V C -0.607 175.445 176.094 -0.070 0.000 1.064 292 V CA -1.112 61.074 62.300 -0.191 0.000 0.952 292 V CB 2.339 33.811 31.823 -0.586 0.000 1.020 292 V HN -0.014 nan 8.190 nan 0.000 0.439 293 L N 1.745 122.930 121.223 -0.063 0.000 2.323 293 L HA 0.671 5.011 4.340 0.000 0.000 0.265 293 L C -0.259 176.586 176.870 -0.041 0.000 1.012 293 L CA -0.639 54.186 54.840 -0.026 0.000 0.820 293 L CB 2.142 44.206 42.059 0.008 0.000 1.334 293 L HN 0.751 nan 8.230 nan 0.000 0.427 294 E N 1.451 121.641 120.200 -0.017 0.000 2.133 294 E HA 0.275 4.625 4.350 0.000 0.000 0.274 294 E C -0.744 175.863 176.600 0.011 0.000 0.930 294 E CA -0.668 55.732 56.400 -0.001 0.000 0.770 294 E CB 2.068 31.772 29.700 0.008 0.000 1.104 294 E HN 0.471 nan 8.360 nan 0.000 0.403 295 Q N 1.871 121.683 119.800 0.021 0.000 1.957 295 Q HA -0.001 4.339 4.340 0.000 0.000 0.251 295 Q C 0.202 176.213 176.000 0.019 0.000 0.973 295 Q CA 0.639 56.454 55.803 0.019 0.000 0.862 295 Q CB -0.040 28.711 28.738 0.022 0.000 0.962 295 Q HN 0.556 nan 8.270 nan 0.000 0.473 296 D N 0.535 120.947 120.400 0.020 0.000 2.970 296 D HA 0.207 4.847 4.640 0.000 0.000 0.282 296 D C -0.697 175.614 176.300 0.018 0.000 1.291 296 D CA -0.274 53.735 54.000 0.014 0.000 0.967 296 D CB 0.345 41.148 40.800 0.007 0.000 1.017 296 D HN 0.201 nan 8.370 nan 0.000 0.512 297 D N -0.864 119.555 120.400 0.031 0.000 3.059 297 D HA -0.162 4.478 4.640 0.000 0.000 0.220 297 D C -0.680 175.678 176.300 0.095 0.000 1.169 297 D CA 0.656 54.687 54.000 0.051 0.000 0.902 297 D CB -0.802 40.015 40.800 0.028 0.000 1.116 297 D HN 0.306 nan 8.370 nan 0.000 0.417 298 V N 0.068 120.037 119.914 0.091 0.000 2.732 298 V HA 0.594 4.714 4.120 0.000 0.000 0.310 298 V C 0.362 176.540 176.094 0.140 0.000 1.053 298 V CA -0.979 61.413 62.300 0.153 0.000 0.957 298 V CB 1.951 33.822 31.823 0.079 0.000 1.018 298 V HN 0.046 nan 8.190 nan 0.000 0.452 299 L N 4.829 126.155 121.223 0.173 0.000 2.294 299 L HA 0.622 4.962 4.340 0.000 0.000 0.283 299 L C -0.101 176.726 176.870 -0.072 0.000 1.015 299 L CA 0.094 54.912 54.840 -0.036 0.000 0.831 299 L CB 0.631 42.538 42.059 -0.253 0.000 1.217 299 L HN 0.575 nan 8.230 nan 0.000 0.420 300 R N 2.345 122.794 120.500 -0.084 0.000 2.807 300 R HA 0.407 4.747 4.340 0.000 0.000 0.276 300 R C -0.749 175.488 176.300 -0.105 0.000 0.979 300 R CA -1.092 54.969 56.100 -0.066 0.000 0.928 300 R CB 1.388 31.693 30.300 0.009 0.000 1.191 300 R HN 0.582 nan 8.270 nan 0.000 0.471 301 H N 0.673 119.723 119.070 -0.033 0.000 2.871 301 H HA 0.011 4.567 4.556 0.000 0.000 0.355 301 H C 0.551 175.890 175.328 0.019 0.000 1.092 301 H CA 0.497 56.535 56.048 -0.017 0.000 1.420 301 H CB 0.606 30.340 29.762 -0.048 0.000 1.400 301 H HN 0.247 nan 8.280 nan 0.000 0.604 302 N N 2.047 120.875 118.700 0.214 0.000 2.482 302 N HA 0.060 4.800 4.740 0.000 0.000 0.242 302 N C 0.529 176.135 175.510 0.160 0.000 1.100 302 N CA 0.093 53.246 53.050 0.171 0.000 0.946 302 N CB 0.513 39.118 38.487 0.196 0.000 1.227 302 N HN 0.716 nan 8.380 nan 0.000 0.508 303 A N 3.003 125.890 122.820 0.112 0.000 1.917 303 A HA -0.169 4.151 4.320 0.000 0.000 0.219 303 A C 2.273 179.910 177.584 0.088 0.000 1.182 303 A CA 1.864 53.941 52.037 0.067 0.000 0.633 303 A CB -0.670 18.369 19.000 0.064 0.000 0.819 303 A HN 0.640 nan 8.150 nan 0.000 0.448 304 S N -1.072 114.728 115.700 0.166 0.000 2.345 304 S HA -0.128 4.342 4.470 0.000 0.000 0.220 304 S C 2.128 176.879 174.600 0.251 0.000 1.031 304 S CA 1.551 59.916 58.200 0.275 0.000 0.996 304 S CB -0.253 63.088 63.200 0.234 0.000 0.882 304 S HN 0.583 nan 8.310 nan 0.000 0.445 305 K N 0.414 120.950 120.400 0.227 0.000 2.026 305 K HA -0.067 4.253 4.320 0.000 0.000 0.208 305 K C 2.016 178.780 176.600 0.272 0.000 1.048 305 K CA 1.434 57.891 56.287 0.282 0.000 0.929 305 K CB -0.386 32.317 32.500 0.337 0.000 0.713 305 K HN 0.226 nan 8.250 nan 0.000 0.439 306 V N 0.799 120.793 119.914 0.134 0.000 2.295 306 V HA -0.249 3.871 4.120 0.000 0.000 0.246 306 V C 2.190 178.153 176.094 -0.218 0.000 1.049 306 V CA 1.857 64.052 62.300 -0.176 0.000 1.024 306 V CB -0.384 31.256 31.823 -0.305 0.000 0.648 306 V HN 0.294 nan 8.190 nan 0.000 0.447 307 S N -0.645 114.899 115.700 -0.260 0.000 2.370 307 S HA -0.293 4.177 4.470 0.000 0.000 0.226 307 S C 2.021 176.285 174.600 -0.559 0.000 1.033 307 S CA 2.022 59.892 58.200 -0.550 0.000 1.011 307 S CB -0.317 62.288 63.200 -0.993 0.000 0.852 307 S HN 0.779 nan 8.310 nan 0.000 0.457 308 E N 1.050 121.079 120.200 -0.284 0.000 2.106 308 E HA -0.089 4.261 4.350 0.000 0.000 0.192 308 E C 2.072 178.682 176.600 0.017 0.000 0.984 308 E CA 0.929 57.329 56.400 -0.001 0.000 0.806 308 E CB -0.256 29.590 29.700 0.243 0.000 0.750 308 E HN 0.472 nan 8.360 nan 0.000 0.458 309 A N 1.710 124.553 122.820 0.039 0.000 1.930 309 A HA -0.105 4.215 4.320 0.000 0.000 0.217 309 A C 2.257 179.824 177.584 -0.029 0.000 1.175 309 A CA 1.276 53.353 52.037 0.066 0.000 0.627 309 A CB -0.784 18.326 19.000 0.185 0.000 0.815 309 A HN 0.585 nan 8.150 nan 0.000 0.443 310 I N -3.717 116.783 120.570 -0.115 0.000 3.251 310 I HA 0.086 4.256 4.170 0.000 0.000 0.277 310 I C 1.511 177.572 176.117 -0.093 0.000 1.268 310 I CA 0.998 62.227 61.300 -0.119 0.000 1.449 310 I CB -0.048 37.853 38.000 -0.166 0.000 1.083 310 I HN 0.194 nan 8.210 nan 0.000 0.464 311 L N 1.145 122.311 121.223 -0.094 0.000 2.500 311 L HA 0.407 4.747 4.340 0.000 0.000 0.219 311 L C 1.346 178.217 176.870 0.002 0.000 1.057 311 L CA 0.623 55.428 54.840 -0.057 0.000 0.854 311 L CB -0.032 41.974 42.059 -0.089 0.000 1.078 311 L HN 0.437 nan 8.230 nan 0.000 0.480 312 E N 0.000 120.213 120.200 0.021 0.000 2.725 312 E HA 0.000 4.350 4.350 0.000 0.000 0.291 312 E CA 0.000 56.427 56.400 0.046 0.000 0.976 312 E CB 0.000 29.746 29.700 0.077 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440