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 3dy4_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.734 174.700 0.056 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.893 68.868 0.041 0.000 0.612 2 S N 2.663 118.391 115.700 0.046 0.000 2.779 2 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 2 S C -0.721 173.895 174.600 0.027 0.000 1.150 2 S CA -0.773 57.453 58.200 0.044 0.000 1.057 2 S CB 0.590 63.821 63.200 0.052 0.000 1.021 2 S HN 0.703 nan 8.310 nan 0.000 0.485 3 I N 0.790 121.373 120.570 0.022 0.000 2.828 3 I HA 0.867 5.037 4.170 -0.000 0.000 0.302 3 I C -0.639 175.487 176.117 0.014 0.000 1.101 3 I CA -1.943 59.370 61.300 0.021 0.000 1.031 3 I CB 1.123 39.140 38.000 0.029 0.000 1.231 3 I HN 0.800 nan 8.210 nan 0.000 0.427 4 M N 2.856 122.471 119.600 0.024 0.000 2.603 4 M HA 0.965 5.445 4.480 -0.000 0.000 0.275 4 M C -1.986 174.357 176.300 0.073 0.000 1.226 4 M CA -0.722 54.602 55.300 0.040 0.000 0.870 4 M CB 2.379 34.998 32.600 0.032 0.000 1.716 4 M HN 1.019 nan 8.290 nan 0.000 0.482 5 A N 1.735 124.619 122.820 0.106 0.000 2.398 5 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 5 A C -1.458 176.252 177.584 0.210 0.000 1.041 5 A CA -0.706 51.412 52.037 0.135 0.000 0.711 5 A CB 1.910 20.972 19.000 0.103 0.000 1.240 5 A HN 0.753 nan 8.150 nan 0.000 0.420 6 V N 2.008 122.079 119.914 0.262 0.000 2.531 6 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 6 V C 0.420 176.743 176.094 0.382 0.000 1.034 6 V CA -0.324 62.194 62.300 0.364 0.000 0.865 6 V CB 1.863 33.967 31.823 0.468 0.000 0.995 6 V HN 1.076 nan 8.190 nan 0.000 0.424 7 T N 2.359 117.129 114.554 0.360 0.000 2.882 7 T HA 0.798 5.148 4.350 -0.000 0.000 0.287 7 T C -0.615 174.317 174.700 0.386 0.000 0.992 7 T CA -0.322 61.951 62.100 0.288 0.000 1.076 7 T CB 1.060 70.030 68.868 0.171 0.000 0.961 7 T HN 0.728 nan 8.240 nan 0.000 0.490 8 F N -0.561 119.467 119.950 0.129 0.000 2.824 8 F HA 0.622 5.149 4.527 -0.000 0.000 0.330 8 F C -0.041 175.793 175.800 0.056 0.000 1.175 8 F CA -1.913 56.130 58.000 0.070 0.000 0.974 8 F CB 1.363 40.391 39.000 0.046 0.000 1.430 8 F HN 0.636 nan 8.300 nan 0.000 0.507 9 K N 2.388 122.852 120.400 0.107 0.000 2.264 9 K HA -0.124 4.196 4.320 -0.000 0.000 0.262 9 K C 0.798 177.270 176.600 -0.213 0.000 1.247 9 K CA 0.051 56.331 56.287 -0.012 0.000 1.248 9 K CB 0.191 32.767 32.500 0.127 0.000 0.825 9 K HN 0.671 nan 8.250 nan 0.000 0.468 10 K N 3.486 123.807 120.400 -0.131 0.000 3.060 10 K HA -0.154 4.166 4.320 -0.000 0.000 0.226 10 K C 0.256 176.797 176.600 -0.098 0.000 0.756 10 K CA 1.013 57.253 56.287 -0.079 0.000 0.933 10 K CB -0.703 31.767 32.500 -0.050 0.000 0.792 10 K HN 0.793 nan 8.250 nan 0.000 0.441 11 G N -1.213 107.010 108.800 -0.961 0.000 3.244 11 G HA2 0.414 4.374 3.960 -0.000 0.000 0.197 11 G HA3 0.414 4.374 3.960 -0.000 0.000 0.197 11 G C -0.823 173.870 174.900 -0.346 0.000 1.531 11 G CA 0.038 44.938 45.100 -0.333 0.000 0.747 11 G HN 0.169 nan 8.290 nan 0.000 0.763 12 V N -0.175 119.733 119.914 -0.009 0.000 3.147 12 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 12 V C -1.713 174.586 176.094 0.341 0.000 1.302 12 V CA -0.787 61.660 62.300 0.245 0.000 1.015 12 V CB 2.130 34.057 31.823 0.173 0.000 1.086 12 V HN 0.504 nan 8.190 nan 0.000 0.437 13 I N 5.174 125.939 120.570 0.324 0.000 2.545 13 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 13 I C -1.400 174.790 176.117 0.121 0.000 1.040 13 I CA -0.792 60.616 61.300 0.180 0.000 1.068 13 I CB 2.002 40.080 38.000 0.128 0.000 1.251 13 I HN 0.353 nan 8.210 nan 0.000 0.424 14 L N 4.604 125.859 121.223 0.052 0.000 2.329 14 L HA 0.840 5.180 4.340 -0.000 0.000 0.279 14 L C 0.330 177.218 176.870 0.031 0.000 1.014 14 L CA -0.053 54.820 54.840 0.056 0.000 0.814 14 L CB 1.791 43.889 42.059 0.065 0.000 1.257 14 L HN 0.687 nan 8.230 nan 0.000 0.424 15 G N 0.923 109.746 108.800 0.037 0.000 2.612 15 G HA2 0.901 4.861 3.960 -0.000 0.000 0.298 15 G HA3 0.901 4.861 3.960 -0.000 0.000 0.298 15 G C -1.848 173.065 174.900 0.022 0.000 1.336 15 G CA -0.277 44.834 45.100 0.017 0.000 0.953 15 G HN 0.844 nan 8.290 nan 0.000 0.482 16 A N 1.072 123.902 122.820 0.016 0.000 2.608 16 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 16 A C -1.124 176.466 177.584 0.010 0.000 1.066 16 A CA -0.702 51.347 52.037 0.020 0.000 0.676 16 A CB 1.431 20.455 19.000 0.040 0.000 1.277 16 A HN 0.920 nan 8.150 nan 0.000 0.413 17 D N 0.903 121.309 120.400 0.010 0.000 2.302 17 D HA 0.561 5.201 4.640 -0.000 0.000 0.248 17 D C 0.906 177.210 176.300 0.006 0.000 1.094 17 D CA 0.308 54.308 54.000 0.000 0.000 0.897 17 D CB 1.582 42.382 40.800 0.001 0.000 1.200 17 D HN 0.850 nan 8.370 nan 0.000 0.429 18 L N -0.039 121.100 121.223 -0.140 0.000 2.821 18 L HA -0.176 4.163 4.340 -0.000 0.000 0.455 18 L C 0.444 177.256 176.870 -0.097 0.000 2.701 18 L CA 0.658 55.393 54.840 -0.175 0.000 2.712 18 L CB -1.018 40.784 42.059 -0.428 0.000 2.185 18 L HN 0.878 nan 8.230 nan 0.000 0.828 19 R N 0.429 120.923 120.500 -0.010 0.000 8.268 19 R HA 0.143 4.483 4.340 -0.000 0.000 0.243 19 R C -1.626 174.668 176.300 -0.009 0.000 0.833 19 R CA 0.615 56.702 56.100 -0.021 0.000 2.008 19 R CB -0.378 29.906 30.300 -0.028 0.000 1.137 19 R HN 0.408 nan 8.270 nan 0.000 0.986 20 T N 1.242 115.784 114.554 -0.019 0.000 2.881 20 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 20 T C -0.135 174.556 174.700 -0.016 0.000 0.990 20 T CA -0.262 61.837 62.100 -0.002 0.000 0.976 20 T CB 1.814 70.689 68.868 0.011 0.000 0.970 20 T HN 0.653 nan 8.240 nan 0.000 0.438 21 T N -1.011 113.546 114.554 0.004 0.000 2.932 21 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 21 T C -0.113 174.620 174.700 0.055 0.000 1.039 21 T CA -0.948 61.159 62.100 0.012 0.000 1.024 21 T CB 1.688 70.563 68.868 0.011 0.000 1.090 21 T HN 0.820 nan 8.240 nan 0.000 0.496 22 T N -0.935 113.678 114.554 0.099 0.000 3.064 22 T HA 0.662 5.012 4.350 -0.000 0.000 0.367 22 T C 0.952 175.719 174.700 0.112 0.000 1.202 22 T CA -0.026 62.138 62.100 0.106 0.000 1.133 22 T CB 0.163 69.110 68.868 0.133 0.000 1.074 22 T HN 1.774 nan 8.240 nan 0.000 0.519 23 G N 2.918 111.766 108.800 0.079 0.000 2.523 23 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.271 23 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.271 23 G C 0.925 175.872 174.900 0.079 0.000 1.146 23 G CA 0.030 45.175 45.100 0.074 0.000 0.961 23 G HN 1.634 nan 8.290 nan 0.000 0.549 24 A N -0.858 122.017 122.820 0.092 0.000 2.308 24 A HA 0.594 4.914 4.320 -0.000 0.000 0.217 24 A C 0.631 178.285 177.584 0.116 0.000 1.216 24 A CA 1.172 53.260 52.037 0.084 0.000 0.864 24 A CB -0.011 19.032 19.000 0.072 0.000 0.902 24 A HN 1.493 nan 8.150 nan 0.000 0.499 25 Y N 0.531 120.839 120.300 0.013 0.000 2.313 25 Y HA 0.524 5.074 4.550 -0.000 0.000 0.332 25 Y C -0.130 175.777 175.900 0.011 0.000 1.071 25 Y CA -1.302 56.803 58.100 0.010 0.000 1.169 25 Y CB 0.488 38.954 38.460 0.009 0.000 1.192 25 Y HN 0.133 nan 8.280 nan 0.000 0.487 26 I N 7.727 127.902 120.570 -0.658 0.000 2.294 26 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 26 I C 1.055 176.723 176.117 -0.747 0.000 1.098 26 I CA 0.060 61.060 61.300 -0.500 0.000 1.277 26 I CB 0.704 38.501 38.000 -0.338 0.000 1.434 26 I HN 0.912 nan 8.210 nan 0.000 0.498 27 A N 5.543 128.166 122.820 -0.329 0.000 1.930 27 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 27 A C 1.058 178.600 177.584 -0.070 0.000 1.175 27 A CA 1.384 53.374 52.037 -0.079 0.000 0.627 27 A CB -0.101 18.956 19.000 0.094 0.000 0.815 27 A HN 0.686 nan 8.150 nan 0.000 0.443 28 N N -1.316 117.335 118.700 -0.083 0.000 2.397 28 N HA 0.251 4.991 4.740 -0.000 0.000 0.291 28 N C 0.168 175.639 175.510 -0.065 0.000 1.065 28 N CA -0.420 52.601 53.050 -0.048 0.000 0.884 28 N CB 1.457 39.939 38.487 -0.008 0.000 1.551 28 N HN 0.373 nan 8.380 nan 0.000 0.487 29 R N 1.141 121.605 120.500 -0.061 0.000 2.397 29 R HA 0.206 4.546 4.340 -0.000 0.000 0.241 29 R C 0.313 176.593 176.300 -0.033 0.000 0.914 29 R CA 0.181 56.246 56.100 -0.058 0.000 1.071 29 R CB -0.078 30.179 30.300 -0.071 0.000 1.116 29 R HN 0.181 nan 8.270 nan 0.000 0.524 30 V N -1.273 118.630 119.914 -0.019 0.000 2.838 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.363 30 V C -0.259 175.839 176.094 0.007 0.000 1.324 30 V CA -0.713 61.584 62.300 -0.006 0.000 1.220 30 V CB 0.318 32.139 31.823 -0.003 0.000 1.328 30 V HN 0.018 nan 8.190 nan 0.000 0.595 31 T N 1.947 116.505 114.554 0.008 0.000 2.926 31 T HA 0.237 4.587 4.350 -0.000 0.000 0.307 31 T C -0.219 174.501 174.700 0.034 0.000 1.059 31 T CA 0.720 62.833 62.100 0.021 0.000 1.122 31 T CB 1.106 69.986 68.868 0.019 0.000 0.972 31 T HN 0.667 nan 8.240 nan 0.000 0.545 32 D N 1.270 121.699 120.400 0.048 0.000 2.472 32 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 32 D C 0.475 176.824 176.300 0.082 0.000 1.088 32 D CA -0.602 53.440 54.000 0.071 0.000 0.882 32 D CB 0.599 41.451 40.800 0.085 0.000 1.037 32 D HN 0.364 nan 8.370 nan 0.000 0.520 33 K N 2.437 122.885 120.400 0.080 0.000 2.444 33 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 33 K C 0.301 176.973 176.600 0.119 0.000 1.024 33 K CA 0.090 56.427 56.287 0.083 0.000 1.077 33 K CB 0.502 33.039 32.500 0.062 0.000 0.833 33 K HN 0.345 nan 8.250 nan 0.000 0.517 34 L N 2.076 123.400 121.223 0.167 0.000 2.270 34 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 34 L C -0.318 176.768 176.870 0.360 0.000 1.059 34 L CA -0.307 54.700 54.840 0.278 0.000 0.839 34 L CB 0.994 43.220 42.059 0.278 0.000 1.221 34 L HN -0.057 nan 8.230 nan 0.000 0.431 35 T N 2.871 117.579 114.554 0.257 0.000 2.829 35 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 35 T C 0.022 174.607 174.700 -0.192 0.000 0.990 35 T CA -0.564 61.571 62.100 0.060 0.000 1.028 35 T CB 1.808 70.715 68.868 0.065 0.000 0.951 35 T HN 0.404 nan 8.240 nan 0.000 0.460 36 R N 2.517 122.602 120.500 -0.691 0.000 2.221 36 R HA 0.382 4.722 4.340 -0.000 0.000 0.327 36 R C 0.894 176.914 176.300 -0.467 0.000 1.033 36 R CA -0.206 55.181 56.100 -1.187 0.000 0.887 36 R CB 0.660 30.002 30.300 -1.598 0.000 1.057 36 R HN 0.597 nan 8.270 nan 0.000 0.455 37 V N 0.520 120.281 119.914 -0.254 0.000 3.621 37 V HA 0.305 4.425 4.120 -0.000 0.000 0.263 37 V C 0.046 176.167 176.094 0.045 0.000 1.272 37 V CA 0.338 62.618 62.300 -0.033 0.000 1.080 37 V CB -0.231 31.660 31.823 0.113 0.000 0.816 37 V HN 0.813 nan 8.190 nan 0.000 0.451 38 H N -1.321 117.680 119.070 -0.114 0.000 2.932 38 H HA 0.352 4.908 4.556 -0.000 0.000 0.307 38 H C 0.332 175.673 175.328 0.022 0.000 1.391 38 H CA -0.046 55.986 56.048 -0.027 0.000 1.130 38 H CB 1.305 31.083 29.762 0.027 0.000 1.836 38 H HN -0.117 nan 8.280 nan 0.000 0.522 39 D N 0.760 120.948 120.400 -0.353 0.000 2.126 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 39 D C 0.134 176.611 176.300 0.295 0.000 1.001 39 D CA 1.603 55.584 54.000 -0.033 0.000 0.841 39 D CB 0.255 40.987 40.800 -0.114 0.000 0.949 39 D HN 0.338 nan 8.370 nan 0.000 0.446 40 K N -0.174 120.438 120.400 0.354 0.000 2.896 40 K HA 0.362 4.682 4.320 -0.000 0.000 0.210 40 K C -0.425 176.452 176.600 0.462 0.000 1.116 40 K CA -0.069 56.475 56.287 0.428 0.000 1.050 40 K CB 1.243 33.956 32.500 0.356 0.000 0.812 40 K HN 0.051 nan 8.250 nan 0.000 0.462 41 I N 0.851 121.731 120.570 0.517 0.000 2.497 41 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 41 I C -1.159 175.229 176.117 0.451 0.000 1.060 41 I CA -0.797 60.758 61.300 0.425 0.000 1.071 41 I CB 0.939 39.105 38.000 0.277 0.000 1.216 41 I HN 0.008 nan 8.210 nan 0.000 0.442 42 W N 5.703 127.096 121.300 0.154 0.000 2.894 42 W HA 0.747 5.407 4.660 -0.000 0.000 0.345 42 W C -0.314 176.265 176.519 0.101 0.000 1.152 42 W CA -0.784 56.641 57.345 0.134 0.000 1.089 42 W CB 1.431 30.956 29.460 0.108 0.000 1.454 42 W HN 0.556 nan 8.180 nan 0.000 0.589 43 C N -0.815 118.663 119.300 0.297 0.000 3.090 43 C HA 0.851 5.311 4.460 -0.000 0.000 0.305 43 C C -0.753 174.302 174.990 0.109 0.000 1.292 43 C CA -1.116 57.960 59.018 0.097 0.000 1.482 43 C CB 0.742 28.414 27.740 -0.114 0.000 1.897 43 C HN 0.633 nan 8.230 nan 0.000 0.469 44 C N 2.123 121.445 119.300 0.035 0.000 2.303 44 C HA 0.715 5.175 4.460 -0.000 0.000 0.326 44 C C 0.326 175.322 174.990 0.009 0.000 1.285 44 C CA -0.343 58.704 59.018 0.049 0.000 1.675 44 C CB 0.112 27.877 27.740 0.043 0.000 2.289 44 C HN 0.929 nan 8.230 nan 0.000 0.512 45 R N 2.196 122.717 120.500 0.035 0.000 2.294 45 R HA 0.609 4.949 4.340 -0.000 0.000 0.319 45 R C -0.183 176.137 176.300 0.033 0.000 0.984 45 R CA 0.123 56.241 56.100 0.030 0.000 0.861 45 R CB 1.547 31.880 30.300 0.054 0.000 1.104 45 R HN 0.892 nan 8.270 nan 0.000 0.451 46 S N 1.188 116.904 115.700 0.027 0.000 2.548 46 S HA 0.895 5.365 4.470 -0.000 0.000 0.286 46 S C 0.156 174.777 174.600 0.035 0.000 1.098 46 S CA -0.054 58.164 58.200 0.031 0.000 0.930 46 S CB 2.409 65.624 63.200 0.027 0.000 1.070 46 S HN 0.937 nan 8.310 nan 0.000 0.480 47 G N 1.287 110.109 108.800 0.037 0.000 2.416 47 G HA2 0.064 4.024 3.960 -0.000 0.000 0.203 47 G HA3 0.064 4.024 3.960 -0.000 0.000 0.203 47 G C -0.129 174.795 174.900 0.040 0.000 1.227 47 G CA -0.306 44.816 45.100 0.038 0.000 1.041 47 G HN 1.948 nan 8.290 nan 0.000 0.546 48 S N 0.802 116.526 115.700 0.040 0.000 2.525 48 S HA 0.499 4.969 4.470 -0.000 0.000 0.285 48 S C 1.762 176.389 174.600 0.044 0.000 1.283 48 S CA 0.760 58.983 58.200 0.040 0.000 1.072 48 S CB 0.812 64.034 63.200 0.037 0.000 0.867 48 S HN 2.157 nan 8.310 nan 0.000 0.492 49 A N 5.972 128.818 122.820 0.042 0.000 1.877 49 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 49 A C 2.461 180.072 177.584 0.045 0.000 1.186 49 A CA 1.810 53.874 52.037 0.045 0.000 0.620 49 A CB -1.530 17.495 19.000 0.041 0.000 0.822 49 A HN 1.306 nan 8.150 nan 0.000 0.443 50 A N 0.129 122.973 122.820 0.040 0.000 1.892 50 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 50 A C 1.806 179.415 177.584 0.041 0.000 1.188 50 A CA 2.183 54.242 52.037 0.036 0.000 0.631 50 A CB -0.740 18.278 19.000 0.030 0.000 0.822 50 A HN 0.485 nan 8.150 nan 0.000 0.447 51 D N -0.534 119.893 120.400 0.045 0.000 2.078 51 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 51 D C 2.449 178.792 176.300 0.072 0.000 0.990 51 D CA 2.556 56.587 54.000 0.053 0.000 0.827 51 D CB -0.958 39.873 40.800 0.051 0.000 0.975 51 D HN 0.606 nan 8.370 nan 0.000 0.451 52 T N -1.090 113.511 114.554 0.078 0.000 2.720 52 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 52 T C 1.943 176.712 174.700 0.115 0.000 1.037 52 T CA 1.355 63.519 62.100 0.106 0.000 1.144 52 T CB -0.434 68.486 68.868 0.087 0.000 0.864 52 T HN 0.152 nan 8.240 nan 0.000 0.444 53 Q N 0.997 120.846 119.800 0.083 0.000 2.030 53 Q HA -0.000 4.340 4.340 -0.000 0.000 0.204 53 Q C 2.885 178.925 176.000 0.067 0.000 0.986 53 Q CA 1.626 57.473 55.803 0.072 0.000 0.843 53 Q CB -0.537 28.232 28.738 0.051 0.000 0.904 53 Q HN 0.744 nan 8.270 nan 0.000 0.420 54 A N 0.823 123.676 122.820 0.056 0.000 1.933 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 54 A C 1.997 179.612 177.584 0.053 0.000 1.175 54 A CA 1.137 53.199 52.037 0.041 0.000 0.628 54 A CB -0.633 18.386 19.000 0.032 0.000 0.814 54 A HN 0.312 nan 8.150 nan 0.000 0.444 55 I N -0.460 120.161 120.570 0.086 0.000 2.163 55 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 55 I C 3.050 179.214 176.117 0.078 0.000 1.081 55 I CA 1.221 62.583 61.300 0.103 0.000 1.353 55 I CB -0.770 37.347 38.000 0.195 0.000 1.054 55 I HN 0.382 nan 8.210 nan 0.000 0.407 56 A N 0.839 123.765 122.820 0.177 0.000 1.883 56 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 56 A C 1.916 179.526 177.584 0.044 0.000 1.186 56 A CA 2.295 54.437 52.037 0.176 0.000 0.624 56 A CB -0.753 18.381 19.000 0.223 0.000 0.822 56 A HN 0.370 nan 8.150 nan 0.000 0.444 57 D N -0.073 120.354 120.400 0.045 0.000 2.158 57 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 57 D C 1.805 178.125 176.300 0.032 0.000 0.995 57 D CA 1.109 55.125 54.000 0.027 0.000 0.846 57 D CB -0.239 40.571 40.800 0.017 0.000 0.941 57 D HN 0.450 nan 8.370 nan 0.000 0.456 58 I N 0.141 120.728 120.570 0.029 0.000 2.406 58 I HA -0.146 4.024 4.170 -0.000 0.000 0.249 58 I C 2.325 178.524 176.117 0.137 0.000 1.122 58 I CA 0.457 61.807 61.300 0.083 0.000 1.431 58 I CB -0.420 37.634 38.000 0.089 0.000 1.087 58 I HN -0.070 nan 8.210 nan 0.000 0.424 59 V N 0.989 120.866 119.914 -0.060 0.000 2.287 59 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 59 V C 2.607 178.659 176.094 -0.070 0.000 1.053 59 V CA 2.161 64.336 62.300 -0.209 0.000 1.027 59 V CB -0.749 30.582 31.823 -0.820 0.000 0.646 59 V HN 0.499 nan 8.190 nan 0.000 0.447 60 Q N -0.816 118.961 119.800 -0.038 0.000 2.112 60 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 60 Q C 2.228 178.246 176.000 0.031 0.000 0.987 60 Q CA 2.618 58.425 55.803 0.007 0.000 0.858 60 Q CB -0.431 28.312 28.738 0.009 0.000 0.905 60 Q HN 0.791 nan 8.270 nan 0.000 0.420 61 Y N 0.196 120.464 120.300 -0.054 0.000 2.114 61 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 61 Y C 2.146 178.000 175.900 -0.076 0.000 1.143 61 Y CA 2.243 60.290 58.100 -0.088 0.000 1.135 61 Y CB -0.640 37.724 38.460 -0.161 0.000 0.980 61 Y HN 0.278 nan 8.280 nan 0.000 0.499 62 H N 0.328 119.218 119.070 -0.299 0.000 2.387 62 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 62 H C 2.311 177.515 175.328 -0.206 0.000 1.099 62 H CA 2.133 57.987 56.048 -0.323 0.000 1.315 62 H CB -0.294 29.404 29.762 -0.105 0.000 1.380 62 H HN 0.417 nan 8.280 nan 0.000 0.513 63 L N 0.215 121.422 121.223 -0.026 0.000 2.179 63 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 63 L C 2.587 179.473 176.870 0.027 0.000 1.096 63 L CA 0.973 55.791 54.840 -0.038 0.000 0.779 63 L CB -0.325 41.677 42.059 -0.095 0.000 0.922 63 L HN 0.257 nan 8.230 nan 0.000 0.443 64 E N 0.832 121.025 120.200 -0.011 0.000 2.077 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 64 E C 2.214 178.779 176.600 -0.057 0.000 0.989 64 E CA 1.155 57.560 56.400 0.007 0.000 0.800 64 E CB -0.006 29.680 29.700 -0.024 0.000 0.746 64 E HN 0.266 nan 8.360 nan 0.000 0.452 65 L N 0.249 121.358 121.223 -0.191 0.000 2.056 65 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 65 L C 2.194 178.987 176.870 -0.127 0.000 1.078 65 L CA 1.800 56.513 54.840 -0.212 0.000 0.749 65 L CB -0.888 40.943 42.059 -0.380 0.000 0.901 65 L HN 0.311 nan 8.230 nan 0.000 0.433 66 Y N -0.114 120.105 120.300 -0.136 0.000 2.165 66 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 66 Y C 2.332 178.182 175.900 -0.083 0.000 1.155 66 Y CA 2.466 60.549 58.100 -0.028 0.000 1.164 66 Y CB -0.436 38.050 38.460 0.043 0.000 0.978 66 Y HN 0.210 nan 8.280 nan 0.000 0.513 67 T N -0.515 114.145 114.554 0.176 0.000 2.674 67 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 67 T C 2.027 176.689 174.700 -0.064 0.000 1.039 67 T CA 1.758 63.928 62.100 0.117 0.000 1.150 67 T CB -0.575 68.404 68.868 0.186 0.000 0.864 67 T HN 0.368 nan 8.240 nan 0.000 0.427 68 S N 1.628 117.267 115.700 -0.102 0.000 2.392 68 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 68 S C 2.145 176.591 174.600 -0.258 0.000 1.041 68 S CA 1.478 59.590 58.200 -0.146 0.000 1.026 68 S CB -0.343 62.772 63.200 -0.142 0.000 0.845 68 S HN 0.635 nan 8.310 nan 0.000 0.465 69 Q N -1.475 118.030 119.800 -0.492 0.000 2.324 69 Q HA 0.202 4.542 4.340 -0.000 0.000 0.207 69 Q C -0.053 175.460 176.000 -0.811 0.000 0.928 69 Q CA 0.500 55.827 55.803 -0.795 0.000 0.890 69 Q CB 0.270 28.186 28.738 -1.369 0.000 1.001 69 Q HN 0.588 nan 8.270 nan 0.000 0.517 73 T N 3.296 117.970 114.554 0.201 0.000 2.902 73 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 73 T C -1.939 172.857 174.700 0.159 0.000 1.012 73 T CA 0.023 62.230 62.100 0.179 0.000 1.151 73 T CB 1.059 70.029 68.868 0.170 0.000 0.946 73 T HN 0.468 nan 8.240 nan 0.000 0.542 74 P HA 0.269 nan 4.420 nan 0.000 0.282 74 P C -0.219 176.942 177.300 -0.232 0.000 1.249 74 P CA -0.646 62.234 63.100 -0.367 0.000 0.806 74 P CB 0.957 32.183 31.700 -0.790 0.000 0.984 75 S N 0.898 116.479 115.700 -0.200 0.000 2.655 75 S HA 0.152 4.622 4.470 -0.000 0.000 0.265 75 S C 1.306 175.836 174.600 -0.116 0.000 1.240 75 S CA -0.095 58.041 58.200 -0.107 0.000 0.986 75 S CB -0.293 62.863 63.200 -0.075 0.000 0.985 75 S HN 0.456 nan 8.310 nan 0.000 0.562 76 T N 0.528 115.063 114.554 -0.031 0.000 2.857 76 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 76 T C 1.664 176.270 174.700 -0.157 0.000 1.048 76 T CA 1.481 63.591 62.100 0.017 0.000 1.139 76 T CB -0.523 68.454 68.868 0.181 0.000 0.874 76 T HN 0.807 nan 8.240 nan 0.000 0.455 77 E N 0.520 120.607 120.200 -0.188 0.000 2.118 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 77 E C 2.031 178.404 176.600 -0.379 0.000 0.992 77 E CA 1.398 57.534 56.400 -0.439 0.000 0.804 77 E CB -0.048 29.561 29.700 -0.152 0.000 0.741 77 E HN 0.375 nan 8.360 nan 0.000 0.458 78 T N 0.368 114.760 114.554 -0.270 0.000 2.777 78 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 78 T C 1.813 176.354 174.700 -0.265 0.000 1.040 78 T CA 1.224 63.156 62.100 -0.280 0.000 1.141 78 T CB -0.254 68.380 68.868 -0.389 0.000 0.868 78 T HN 0.339 nan 8.240 nan 0.000 0.444 79 A N 1.491 124.175 122.820 -0.227 0.000 1.902 79 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 79 A C 2.633 180.231 177.584 0.023 0.000 1.181 79 A CA 1.842 53.818 52.037 -0.102 0.000 0.623 79 A CB -1.103 17.899 19.000 0.003 0.000 0.818 79 A HN 0.502 nan 8.150 nan 0.000 0.443 80 A N -0.897 121.854 122.820 -0.115 0.000 1.972 80 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 80 A C 2.443 179.981 177.584 -0.076 0.000 1.169 80 A CA 2.099 54.073 52.037 -0.105 0.000 0.635 80 A CB -0.832 17.835 19.000 -0.554 0.000 0.810 80 A HN 0.560 nan 8.150 nan 0.000 0.446 81 S N -0.654 114.943 115.700 -0.172 0.000 2.368 81 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 81 S C 1.879 176.418 174.600 -0.101 0.000 1.029 81 S CA 1.592 59.708 58.200 -0.140 0.000 0.988 81 S CB -0.409 62.690 63.200 -0.169 0.000 0.838 81 S HN 0.300 nan 8.310 nan 0.000 0.462 82 V N 1.071 120.904 119.914 -0.135 0.000 2.427 82 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 82 V C 2.049 178.057 176.094 -0.144 0.000 1.051 82 V CA 1.649 63.831 62.300 -0.198 0.000 1.048 82 V CB -0.860 30.789 31.823 -0.290 0.000 0.666 82 V HN 0.455 nan 8.190 nan 0.000 0.456 83 F N 0.857 120.766 119.950 -0.069 0.000 2.075 83 F HA -0.143 4.384 4.527 0.000 0.000 0.297 83 F C 2.526 178.320 175.800 -0.010 0.000 1.113 83 F CA 2.085 60.072 58.000 -0.022 0.000 1.218 83 F CB -0.505 38.489 39.000 -0.011 0.000 0.984 83 F HN 0.033 nan 8.300 nan 0.000 0.472 84 K N 0.742 121.246 120.400 0.173 0.000 2.032 84 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 84 K C 1.991 178.646 176.600 0.091 0.000 1.048 84 K CA 1.950 58.295 56.287 0.097 0.000 0.927 84 K CB -0.425 32.079 32.500 0.006 0.000 0.712 84 K HN 0.141 nan 8.250 nan 0.000 0.441 85 E N 1.039 121.260 120.200 0.035 0.000 2.070 85 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 85 E C 2.174 178.823 176.600 0.081 0.000 1.004 85 E CA 1.525 57.949 56.400 0.041 0.000 0.805 85 E CB -0.311 29.367 29.700 -0.036 0.000 0.744 85 E HN 0.384 nan 8.360 nan 0.000 0.451 86 L N -0.733 120.520 121.223 0.051 0.000 2.017 86 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 86 L C 2.611 179.539 176.870 0.098 0.000 1.073 86 L CA 1.214 56.091 54.840 0.062 0.000 0.745 86 L CB -0.424 41.661 42.059 0.043 0.000 0.894 86 L HN 0.284 nan 8.230 nan 0.000 0.432 87 C N -1.535 117.847 119.300 0.138 0.000 2.435 87 C HA -0.194 4.266 4.460 -0.000 0.000 0.279 87 C C 2.695 177.771 174.990 0.144 0.000 1.321 87 C CA 0.446 59.548 59.018 0.139 0.000 1.752 87 C CB -0.738 27.097 27.740 0.159 0.000 1.959 87 C HN 0.523 nan 8.230 nan 0.000 0.500 88 Y N 1.741 122.061 120.300 0.032 0.000 2.176 88 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 88 Y C 2.419 178.328 175.900 0.015 0.000 1.122 88 Y CA 1.736 59.847 58.100 0.020 0.000 1.128 88 Y CB -0.266 38.199 38.460 0.009 0.000 1.005 88 Y HN 0.098 nan 8.280 nan 0.000 0.509 89 E N 0.591 120.820 120.200 0.049 0.000 2.267 89 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 89 E C 0.510 177.059 176.600 -0.086 0.000 0.998 89 E CA 1.211 57.581 56.400 -0.049 0.000 0.830 89 E CB -0.205 29.529 29.700 0.056 0.000 0.751 89 E HN 0.464 nan 8.360 nan 0.000 0.491 90 N N -0.274 118.398 118.700 -0.046 0.000 2.351 90 N HA 0.015 4.755 4.740 -0.000 0.000 0.254 90 N C 0.568 176.056 175.510 -0.037 0.000 1.241 90 N CA 0.063 53.093 53.050 -0.034 0.000 0.883 90 N CB 0.621 39.111 38.487 0.005 0.000 1.202 90 N HN 0.230 nan 8.380 nan 0.000 0.512 91 K N -0.340 120.012 120.400 -0.080 0.000 2.160 91 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 91 K C 0.324 176.900 176.600 -0.039 0.000 1.047 91 K CA 0.955 57.209 56.287 -0.055 0.000 0.930 91 K CB 0.098 32.537 32.500 -0.102 0.000 0.720 91 K HN -0.050 nan 8.250 nan 0.000 0.450 95 L N 0.598 121.830 121.223 0.015 0.000 2.371 95 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 95 L C -0.372 176.516 176.870 0.031 0.000 1.006 95 L CA -0.414 54.443 54.840 0.029 0.000 0.818 95 L CB 2.465 44.549 42.059 0.041 0.000 1.354 95 L HN -0.151 nan 8.230 nan 0.000 0.415 96 T N 1.530 116.106 114.554 0.037 0.000 3.305 96 T HA 0.606 4.956 4.350 -0.000 0.000 0.348 96 T C -0.586 174.140 174.700 0.044 0.000 1.394 96 T CA -0.406 61.716 62.100 0.036 0.000 1.549 96 T CB 0.893 69.779 68.868 0.031 0.000 0.962 96 T HN 0.582 nan 8.240 nan 0.000 0.609 97 A N 1.242 124.093 122.820 0.052 0.000 2.359 97 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 97 A C 0.171 177.786 177.584 0.052 0.000 1.066 97 A CA -0.898 51.174 52.037 0.058 0.000 0.730 97 A CB 1.322 20.370 19.000 0.081 0.000 1.211 97 A HN 0.675 nan 8.150 nan 0.000 0.439 98 G N 1.985 110.807 108.800 0.037 0.000 2.588 98 G HA2 0.567 4.527 3.960 -0.000 0.000 0.312 98 G HA3 0.567 4.527 3.960 -0.000 0.000 0.312 98 G C -0.764 174.136 174.900 -0.000 0.000 1.257 98 G CA -0.224 44.892 45.100 0.027 0.000 0.994 98 G HN 0.631 nan 8.290 nan 0.000 0.498 99 I N 2.301 122.852 120.570 -0.033 0.000 2.441 99 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 99 I C -0.274 175.765 176.117 -0.130 0.000 0.994 99 I CA -0.892 60.334 61.300 -0.123 0.000 1.144 99 I CB 2.395 40.227 38.000 -0.279 0.000 1.314 99 I HN 0.205 nan 8.210 nan 0.000 0.445 100 I N 6.219 126.718 120.570 -0.119 0.000 2.362 100 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 100 I C -0.647 175.421 176.117 -0.082 0.000 0.994 100 I CA -0.812 60.449 61.300 -0.064 0.000 1.158 100 I CB 1.800 39.793 38.000 -0.011 0.000 1.315 100 I HN 0.154 nan 8.210 nan 0.000 0.451 101 V N 5.865 125.759 119.914 -0.032 0.000 2.370 101 V HA 0.681 4.801 4.120 -0.000 0.000 0.279 101 V C 0.242 176.435 176.094 0.165 0.000 1.029 101 V CA -0.408 61.911 62.300 0.032 0.000 0.870 101 V CB 1.341 33.194 31.823 0.049 0.000 0.984 101 V HN 0.833 nan 8.190 nan 0.000 0.451 102 A N 3.761 126.693 122.820 0.185 0.000 2.356 102 A HA 0.982 5.302 4.320 -0.000 0.000 0.310 102 A C -0.027 177.704 177.584 0.245 0.000 1.075 102 A CA -0.097 52.060 52.037 0.199 0.000 0.746 102 A CB 1.866 20.967 19.000 0.168 0.000 1.221 102 A HN 1.149 nan 8.150 nan 0.000 0.443 103 G N -0.300 108.636 108.800 0.226 0.000 2.704 103 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 103 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 103 G C -1.960 173.061 174.900 0.203 0.000 1.421 103 G CA -0.457 44.788 45.100 0.241 0.000 0.870 103 G HN 1.008 nan 8.290 nan 0.000 0.492 104 Y N 1.242 121.613 120.300 0.118 0.000 2.335 104 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 104 Y C 0.133 176.077 175.900 0.074 0.000 0.977 104 Y CA -0.410 57.730 58.100 0.066 0.000 1.114 104 Y CB 2.168 40.652 38.460 0.040 0.000 1.182 104 Y HN 0.743 nan 8.280 nan 0.000 0.463 105 D N 1.504 121.403 120.400 -0.834 0.000 3.361 105 D HA 0.110 4.750 4.640 -0.000 0.000 0.202 105 D C 0.265 176.030 176.300 -0.893 0.000 1.208 105 D CA 0.707 54.361 54.000 -0.575 0.000 1.397 105 D CB 0.230 40.881 40.800 -0.249 0.000 0.948 105 D HN 0.613 nan 8.370 nan 0.000 0.167 106 N N 0.683 119.295 118.700 -0.145 0.000 2.602 106 N HA -0.377 4.363 4.740 -0.000 0.000 0.242 106 N C 0.662 176.073 175.510 -0.165 0.000 1.200 106 N CA 1.751 54.727 53.050 -0.123 0.000 0.848 106 N CB -0.573 37.862 38.487 -0.086 0.000 1.195 106 N HN 0.646 nan 8.380 nan 0.000 0.585 107 K N -1.454 118.772 120.400 -0.289 0.000 2.679 107 K HA -0.239 4.081 4.320 -0.000 0.000 0.152 107 K C 0.290 176.735 176.600 -0.258 0.000 1.072 107 K CA 1.947 58.083 56.287 -0.251 0.000 0.373 107 K CB -1.615 30.836 32.500 -0.082 0.000 0.710 107 K HN 0.303 nan 8.250 nan 0.000 0.730 108 G N 1.287 110.040 108.800 -0.078 0.000 2.416 108 G HA2 0.591 4.551 3.960 -0.000 0.000 0.329 108 G HA3 0.591 4.551 3.960 -0.000 0.000 0.329 108 G C -1.368 173.524 174.900 -0.013 0.000 1.173 108 G CA -0.385 44.712 45.100 -0.004 0.000 0.929 108 G HN 0.461 nan 8.290 nan 0.000 0.475 109 E N 0.032 120.242 120.200 0.017 0.000 2.343 109 E HA 0.576 4.926 4.350 -0.000 0.000 0.270 109 E C -1.333 175.245 176.600 -0.036 0.000 0.895 109 E CA -0.830 55.545 56.400 -0.041 0.000 0.767 109 E CB 3.229 32.933 29.700 0.007 0.000 1.248 109 E HN 0.234 nan 8.360 nan 0.000 0.440 110 V N 2.705 122.489 119.914 -0.217 0.000 2.569 110 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 110 V C -1.634 174.251 176.094 -0.350 0.000 1.044 110 V CA -0.770 61.447 62.300 -0.139 0.000 0.874 110 V CB 0.982 32.774 31.823 -0.052 0.000 1.002 110 V HN 0.568 nan 8.190 nan 0.000 0.424 111 Y N 1.777 122.078 120.300 0.002 0.000 2.350 111 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 111 Y C 0.459 176.349 175.900 -0.018 0.000 0.961 111 Y CA -0.595 57.502 58.100 -0.006 0.000 1.100 111 Y CB 2.290 40.745 38.460 -0.008 0.000 1.179 111 Y HN 0.510 nan 8.280 nan 0.000 0.454 112 T N 4.517 119.150 114.554 0.131 0.000 2.771 112 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 112 T C -0.929 173.850 174.700 0.131 0.000 0.982 112 T CA -0.446 61.705 62.100 0.085 0.000 0.978 112 T CB 0.047 68.938 68.868 0.037 0.000 0.930 112 T HN 0.418 nan 8.240 nan 0.000 0.447 113 I N 9.448 130.062 120.570 0.073 0.000 2.388 113 I HA 0.355 4.525 4.170 -0.000 0.000 0.281 113 I C -1.887 174.281 176.117 0.086 0.000 1.046 113 I CA -2.146 59.206 61.300 0.085 0.000 1.187 113 I CB 1.598 39.627 38.000 0.049 0.000 1.351 113 I HN 0.464 nan 8.210 nan 0.000 0.472 114 P HA 0.150 nan 4.420 nan 0.000 0.289 114 P C 1.060 178.413 177.300 0.088 0.000 1.299 114 P CA -0.524 62.630 63.100 0.091 0.000 0.766 114 P CB 1.180 32.934 31.700 0.091 0.000 1.226 115 L N 0.436 121.699 121.223 0.067 0.000 2.089 115 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 115 L C 2.739 179.655 176.870 0.077 0.000 1.079 115 L CA 2.671 57.548 54.840 0.062 0.000 0.758 115 L CB -2.050 40.034 42.059 0.043 0.000 0.891 115 L HN 0.599 nan 8.230 nan 0.000 0.433 116 G N -2.047 106.810 108.800 0.094 0.000 2.432 116 G HA2 0.111 4.071 3.960 -0.000 0.000 0.219 116 G HA3 0.111 4.071 3.960 -0.000 0.000 0.219 116 G C 1.231 176.236 174.900 0.175 0.000 1.135 116 G CA 0.838 46.008 45.100 0.117 0.000 0.767 116 G HN 0.727 nan 8.290 nan 0.000 0.550 117 G N -0.956 107.948 108.800 0.174 0.000 2.154 117 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.186 117 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.186 117 G C 0.427 175.417 174.900 0.150 0.000 1.000 117 G CA 0.638 45.869 45.100 0.218 0.000 0.664 117 G HN 1.394 nan 8.290 nan 0.000 0.513 118 S N -0.857 114.903 115.700 0.099 0.000 2.652 118 S HA 0.834 5.303 4.470 -0.000 0.000 0.270 118 S C 0.162 174.683 174.600 -0.132 0.000 1.243 118 S CA -0.133 58.040 58.200 -0.045 0.000 0.999 118 S CB 2.539 65.747 63.200 0.015 0.000 0.973 118 S HN 1.359 nan 8.310 nan 0.000 0.544 119 V N 0.992 120.695 119.914 -0.352 0.000 2.680 119 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 119 V C -0.794 174.953 176.094 -0.578 0.000 1.052 119 V CA -0.713 61.424 62.300 -0.271 0.000 0.908 119 V CB 1.314 33.072 31.823 -0.109 0.000 1.001 119 V HN 0.989 nan 8.190 nan 0.000 0.431 120 H N 2.395 121.507 119.070 0.069 0.000 2.934 120 H HA 0.417 4.973 4.556 -0.000 0.000 0.340 120 H C -0.922 174.406 175.328 -0.001 0.000 1.008 120 H CA -0.685 55.377 56.048 0.024 0.000 1.317 120 H CB 2.503 32.256 29.762 -0.016 0.000 1.670 120 H HN 0.701 nan 8.280 nan 0.000 0.516 121 K N 4.416 124.832 120.400 0.027 0.000 2.227 121 K HA 0.557 4.877 4.320 -0.000 0.000 0.280 121 K C -0.990 175.505 176.600 -0.174 0.000 1.041 121 K CA -0.335 55.813 56.287 -0.233 0.000 0.905 121 K CB 0.651 32.964 32.500 -0.312 0.000 1.068 121 K HN 0.463 nan 8.250 nan 0.000 0.470 122 L N 4.468 125.557 121.223 -0.223 0.000 2.403 122 L HA 0.416 4.756 4.340 -0.000 0.000 0.253 122 L C -2.029 174.743 176.870 -0.163 0.000 1.045 122 L CA -2.250 52.478 54.840 -0.186 0.000 0.845 122 L CB 2.063 43.977 42.059 -0.240 0.000 1.447 122 L HN 0.467 nan 8.230 nan 0.000 0.411 123 P HA -0.051 nan 4.420 nan 0.000 0.221 123 P C -1.268 176.035 177.300 0.005 0.000 1.150 123 P CA 1.131 64.239 63.100 0.014 0.000 0.800 123 P CB 0.134 31.908 31.700 0.123 0.000 0.787 124 Y N -3.847 116.252 120.300 -0.335 0.000 2.702 124 Y HA 0.714 5.264 4.550 -0.000 0.000 0.336 124 Y C -2.062 173.706 175.900 -0.221 0.000 1.203 124 Y CA -1.902 56.032 58.100 -0.277 0.000 1.072 124 Y CB 0.404 38.585 38.460 -0.464 0.000 1.327 124 Y HN -0.129 nan 8.280 nan 0.000 0.456 125 A N 2.631 125.305 122.820 -0.244 0.000 2.572 125 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 125 A C -1.505 176.007 177.584 -0.119 0.000 1.072 125 A CA -0.539 51.305 52.037 -0.321 0.000 0.691 125 A CB 1.403 20.287 19.000 -0.192 0.000 1.291 125 A HN 1.359 nan 8.150 nan 0.000 0.404 126 I N -1.816 118.648 120.570 -0.176 0.000 2.785 126 I HA 0.997 5.167 4.170 -0.000 0.000 0.302 126 I C -0.211 175.848 176.117 -0.096 0.000 1.069 126 I CA -0.954 60.277 61.300 -0.115 0.000 1.045 126 I CB 2.141 40.038 38.000 -0.172 0.000 1.236 126 I HN 1.180 nan 8.210 nan 0.000 0.429 127 A N 2.682 125.479 122.820 -0.037 0.000 2.493 127 A HA 0.970 5.290 4.320 -0.000 0.000 0.300 127 A C -0.206 177.391 177.584 0.022 0.000 1.152 127 A CA -0.367 51.672 52.037 0.003 0.000 0.643 127 A CB 0.703 19.706 19.000 0.003 0.000 1.316 127 A HN 2.383 nan 8.150 nan 0.000 0.469 128 G N -1.105 107.714 108.800 0.032 0.000 2.699 128 G HA2 0.274 4.234 3.960 -0.000 0.000 0.686 128 G HA3 0.274 4.234 3.960 -0.000 0.000 0.686 128 G C 0.836 175.760 174.900 0.040 0.000 1.301 128 G CA 0.468 45.590 45.100 0.037 0.000 0.816 128 G HN 2.306 nan 8.290 nan 0.000 0.595 129 S N -0.381 115.346 115.700 0.045 0.000 2.372 129 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 129 S C 2.624 177.252 174.600 0.047 0.000 1.044 129 S CA 2.388 60.612 58.200 0.041 0.000 1.050 129 S CB -0.783 62.464 63.200 0.077 0.000 0.901 129 S HN 2.304 nan 8.310 nan 0.000 0.447 130 G N 1.563 110.443 108.800 0.133 0.000 2.471 130 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 130 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 130 G C 1.660 176.666 174.900 0.177 0.000 1.125 130 G CA 1.060 46.316 45.100 0.260 0.000 0.775 130 G HN 0.807 nan 8.290 nan 0.000 0.548 131 S N 1.359 117.109 115.700 0.083 0.000 2.383 131 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 131 S C 2.450 177.158 174.600 0.180 0.000 1.030 131 S CA 2.290 60.535 58.200 0.074 0.000 1.002 131 S CB -1.238 61.988 63.200 0.042 0.000 0.829 131 S HN 0.556 nan 8.310 nan 0.000 0.467 132 T N -0.587 113.993 114.554 0.045 0.000 2.803 132 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 132 T C 1.337 176.012 174.700 -0.043 0.000 1.052 132 T CA 1.219 63.288 62.100 -0.051 0.000 1.136 132 T CB -0.962 67.607 68.868 -0.498 0.000 0.864 132 T HN 0.412 nan 8.240 nan 0.000 0.467 133 F N 1.889 121.948 119.950 0.182 0.000 2.661 133 F HA 0.349 4.876 4.527 -0.000 0.000 0.298 133 F C 1.880 177.767 175.800 0.144 0.000 1.137 133 F CA -0.469 57.596 58.000 0.109 0.000 1.454 133 F CB -0.473 38.596 39.000 0.115 0.000 1.103 133 F HN 0.372 nan 8.300 nan 0.000 0.577 134 I N -5.131 115.631 120.570 0.319 0.000 3.936 134 I HA 0.177 4.347 4.170 -0.000 0.000 0.330 134 I C 1.159 177.410 176.117 0.223 0.000 1.509 134 I CA -0.209 61.249 61.300 0.263 0.000 1.126 134 I CB -0.750 37.358 38.000 0.179 0.000 1.115 134 I HN -0.085 nan 8.210 nan 0.000 0.424 135 Y N 2.634 123.016 120.300 0.138 0.000 2.089 135 Y HA -0.070 4.480 4.550 -0.000 0.000 0.282 135 Y C 2.769 178.759 175.900 0.151 0.000 1.139 135 Y CA 2.420 60.592 58.100 0.121 0.000 1.123 135 Y CB -0.523 37.966 38.460 0.048 0.000 0.980 135 Y HN 0.306 nan 8.280 nan 0.000 0.493 136 G N -1.178 107.800 108.800 0.297 0.000 2.459 136 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.217 136 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.217 136 G C 1.534 176.553 174.900 0.198 0.000 1.183 136 G CA 1.228 46.453 45.100 0.209 0.000 0.776 136 G HN 0.481 nan 8.290 nan 0.000 0.552 137 Y N 0.950 121.339 120.300 0.148 0.000 2.081 137 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 137 Y C 2.965 178.981 175.900 0.194 0.000 1.163 137 Y CA 1.754 59.943 58.100 0.149 0.000 1.135 137 Y CB -0.651 37.892 38.460 0.139 0.000 0.970 137 Y HN 0.259 nan 8.280 nan 0.000 0.498 138 C N 0.018 119.471 119.300 0.255 0.000 2.425 138 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 138 C C 2.462 177.598 174.990 0.242 0.000 1.280 138 C CA 1.477 60.677 59.018 0.303 0.000 1.744 138 C CB -1.272 26.663 27.740 0.325 0.000 1.989 138 C HN 0.708 nan 8.230 nan 0.000 0.491 139 D N 0.346 120.873 120.400 0.211 0.000 2.219 139 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 139 D C 2.121 178.475 176.300 0.091 0.000 0.970 139 D CA 1.022 55.139 54.000 0.196 0.000 0.851 139 D CB 0.031 40.937 40.800 0.176 0.000 0.943 139 D HN 0.290 nan 8.370 nan 0.000 0.488 140 K N -0.304 120.100 120.400 0.007 0.000 2.379 140 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 140 K C 0.565 177.074 176.600 -0.152 0.000 1.031 140 K CA 0.318 56.567 56.287 -0.063 0.000 1.037 140 K CB 0.282 32.741 32.500 -0.069 0.000 0.824 140 K HN 0.182 nan 8.250 nan 0.000 0.516 141 N N -0.572 118.010 118.700 -0.198 0.000 2.159 141 N HA 0.060 4.800 4.740 -0.000 0.000 0.217 141 N C -0.440 174.798 175.510 -0.453 0.000 1.223 141 N CA -0.278 52.612 53.050 -0.266 0.000 0.896 141 N CB 0.418 38.717 38.487 -0.313 0.000 1.064 141 N HN -0.020 nan 8.380 nan 0.000 0.518 142 F N 1.759 121.342 119.950 -0.611 0.000 2.389 142 F HA 0.485 5.012 4.527 -0.000 0.000 0.337 142 F C 0.110 175.597 175.800 -0.522 0.000 1.112 142 F CA -0.404 57.012 58.000 -0.974 0.000 1.192 142 F CB 0.615 39.031 39.000 -0.972 0.000 1.185 142 F HN -0.254 nan 8.300 nan 0.000 0.552 143 R N 3.559 123.028 120.500 -1.718 0.000 2.698 143 R HA 0.245 4.585 4.340 -0.000 0.000 0.275 143 R C -1.226 174.232 176.300 -1.404 0.000 1.001 143 R CA -0.990 54.433 56.100 -1.129 0.000 0.896 143 R CB 2.166 32.089 30.300 -0.628 0.000 1.218 143 R HN 0.696 nan 8.270 nan 0.000 0.462 144 E N 1.052 120.829 120.200 -0.705 0.000 2.343 144 E HA 0.118 4.468 4.350 -0.000 0.000 0.269 144 E C -0.542 175.933 176.600 -0.208 0.000 1.047 144 E CA -0.113 56.080 56.400 -0.345 0.000 0.874 144 E CB 0.618 30.284 29.700 -0.058 0.000 1.033 144 E HN 0.561 nan 8.360 nan 0.000 0.409 145 N N 1.591 120.248 118.700 -0.072 0.000 2.758 145 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 145 N C -0.603 174.904 175.510 -0.005 0.000 1.076 145 N CA -0.063 52.985 53.050 -0.003 0.000 0.696 145 N CB -0.941 37.535 38.487 -0.019 0.000 0.979 145 N HN 0.395 nan 8.380 nan 0.000 0.550 146 M N 0.131 119.717 119.600 -0.023 0.000 2.114 146 M HA 0.212 4.692 4.480 -0.000 0.000 0.293 146 M C 1.235 177.582 176.300 0.077 0.000 1.201 146 M CA -0.063 55.200 55.300 -0.061 0.000 1.107 146 M CB 0.526 33.021 32.600 -0.175 0.000 1.405 146 M HN 0.278 nan 8.290 nan 0.000 0.486 147 S N -0.586 115.104 115.700 -0.017 0.000 2.707 147 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 147 S C 0.701 175.138 174.600 -0.272 0.000 1.179 147 S CA -0.883 57.321 58.200 0.006 0.000 0.992 147 S CB 1.351 64.541 63.200 -0.017 0.000 1.030 147 S HN 0.770 nan 8.310 nan 0.000 0.554 148 K N 0.876 121.090 120.400 -0.311 0.000 2.044 148 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 148 K C 1.786 178.170 176.600 -0.362 0.000 1.049 148 K CA 2.204 58.137 56.287 -0.591 0.000 0.927 148 K CB -0.492 31.876 32.500 -0.220 0.000 0.713 148 K HN 0.794 nan 8.250 nan 0.000 0.443 149 E N 0.606 120.694 120.200 -0.186 0.000 2.038 149 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 149 E C 2.036 178.572 176.600 -0.107 0.000 1.000 149 E CA 1.789 58.120 56.400 -0.115 0.000 0.803 149 E CB -0.121 29.538 29.700 -0.069 0.000 0.750 149 E HN 0.435 nan 8.360 nan 0.000 0.448 150 E N 0.422 120.550 120.200 -0.119 0.000 2.058 150 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 150 E C 2.233 178.789 176.600 -0.074 0.000 0.997 150 E CA 1.652 57.992 56.400 -0.099 0.000 0.801 150 E CB -0.244 29.381 29.700 -0.125 0.000 0.746 150 E HN 0.226 nan 8.360 nan 0.000 0.450 151 T N 1.021 115.480 114.554 -0.159 0.000 2.708 151 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 151 T C 2.145 176.847 174.700 0.004 0.000 1.037 151 T CA 1.071 63.118 62.100 -0.088 0.000 1.146 151 T CB -0.247 68.413 68.868 -0.347 0.000 0.865 151 T HN -0.028 nan 8.240 nan 0.000 0.435 152 V N 1.990 121.847 119.914 -0.095 0.000 2.469 152 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 152 V C 2.300 178.422 176.094 0.047 0.000 1.064 152 V CA 1.702 63.981 62.300 -0.036 0.000 1.066 152 V CB -0.572 31.209 31.823 -0.070 0.000 0.667 152 V HN 0.418 nan 8.190 nan 0.000 0.461 153 D N -0.601 119.844 120.400 0.075 0.000 2.097 153 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 153 D C 1.856 178.329 176.300 0.288 0.000 0.984 153 D CA 1.126 55.232 54.000 0.176 0.000 0.826 153 D CB -0.331 40.527 40.800 0.097 0.000 0.973 153 D HN 0.427 nan 8.370 nan 0.000 0.460 154 F N 1.468 121.448 119.950 0.050 0.000 2.091 154 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 154 F C 2.117 178.011 175.800 0.157 0.000 1.103 154 F CA 1.202 59.252 58.000 0.085 0.000 1.228 154 F CB -0.497 38.510 39.000 0.011 0.000 0.984 154 F HN -0.109 nan 8.300 nan 0.000 0.477 155 I N 0.196 120.753 120.570 -0.022 0.000 2.252 155 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 155 I C 2.518 178.586 176.117 -0.082 0.000 1.102 155 I CA 1.603 62.815 61.300 -0.146 0.000 1.385 155 I CB -0.493 37.495 38.000 -0.020 0.000 1.064 155 I HN 0.112 nan 8.210 nan 0.000 0.414 156 K N 0.003 120.407 120.400 0.007 0.000 2.147 156 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 156 K C 2.052 178.596 176.600 -0.093 0.000 1.049 156 K CA 1.557 57.825 56.287 -0.031 0.000 0.936 156 K CB -0.012 32.481 32.500 -0.011 0.000 0.722 156 K HN 0.337 nan 8.250 nan 0.000 0.446 157 H N -0.673 118.347 119.070 -0.083 0.000 2.343 157 H HA 0.059 4.614 4.556 -0.000 0.000 0.303 157 H C 2.209 177.365 175.328 -0.288 0.000 1.068 157 H CA 1.683 57.651 56.048 -0.133 0.000 1.359 157 H CB -0.085 29.682 29.762 0.009 0.000 1.402 157 H HN 0.099 nan 8.280 nan 0.000 0.515 158 S N 0.408 116.025 115.700 -0.139 0.000 2.351 158 S HA -0.140 4.330 4.470 -0.000 0.000 0.220 158 S C 2.237 176.750 174.600 -0.146 0.000 1.035 158 S CA 1.289 59.366 58.200 -0.206 0.000 1.031 158 S CB -0.435 62.599 63.200 -0.276 0.000 0.928 158 S HN 0.258 nan 8.310 nan 0.000 0.433 159 L N 1.845 122.995 121.223 -0.122 0.000 2.131 159 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 159 L C 2.749 179.567 176.870 -0.085 0.000 1.092 159 L CA 1.383 56.178 54.840 -0.075 0.000 0.759 159 L CB -0.933 41.088 42.059 -0.063 0.000 0.903 159 L HN 0.464 nan 8.230 nan 0.000 0.435 160 S N -1.062 114.559 115.700 -0.133 0.000 2.402 160 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 160 S C 1.947 176.454 174.600 -0.154 0.000 1.021 160 S CA 0.657 58.764 58.200 -0.155 0.000 0.974 160 S CB -0.161 62.914 63.200 -0.209 0.000 0.800 160 S HN 0.392 nan 8.310 nan 0.000 0.484 161 Q N 1.172 120.889 119.800 -0.140 0.000 2.083 161 Q HA 0.179 4.519 4.340 -0.000 0.000 0.198 161 Q C 2.650 178.696 176.000 0.077 0.000 0.969 161 Q CA 1.462 57.232 55.803 -0.056 0.000 0.838 161 Q CB -0.893 27.805 28.738 -0.067 0.000 0.900 161 Q HN 0.710 nan 8.270 nan 0.000 0.436 162 A N 0.867 123.739 122.820 0.086 0.000 1.865 162 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 162 A C 2.150 179.795 177.584 0.101 0.000 1.191 162 A CA 1.438 53.587 52.037 0.186 0.000 0.623 162 A CB -0.752 18.329 19.000 0.135 0.000 0.826 162 A HN 0.289 nan 8.150 nan 0.000 0.444 163 I N -0.110 120.458 120.570 -0.003 0.000 2.264 163 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 163 I C 2.409 178.441 176.117 -0.141 0.000 1.111 163 I CA 1.996 63.264 61.300 -0.054 0.000 1.382 163 I CB -0.175 37.776 38.000 -0.082 0.000 1.060 163 I HN 0.425 nan 8.210 nan 0.000 0.418 164 K N -0.128 120.124 120.400 -0.246 0.000 2.032 164 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 164 K C 1.905 178.101 176.600 -0.674 0.000 1.048 164 K CA 1.987 57.959 56.287 -0.524 0.000 0.927 164 K CB -0.250 31.794 32.500 -0.761 0.000 0.712 164 K HN 0.343 nan 8.250 nan 0.000 0.441 165 W N 0.483 121.629 121.300 -0.257 0.000 2.683 165 W HA 0.120 4.780 4.660 -0.000 0.000 0.267 165 W C 0.213 176.438 176.519 -0.490 0.000 1.243 165 W CA -0.512 56.539 57.345 -0.489 0.000 1.380 165 W CB 0.091 29.025 29.460 -0.877 0.000 1.063 165 W HN 0.049 nan 8.180 nan 0.000 0.599 166 D N -0.170 120.206 120.400 -0.040 0.000 2.339 166 D HA 0.208 4.848 4.640 -0.000 0.000 0.241 166 D C 1.502 177.851 176.300 0.081 0.000 1.183 166 D CA 0.148 54.249 54.000 0.168 0.000 0.859 166 D CB 1.323 42.371 40.800 0.414 0.000 1.067 166 D HN 0.072 nan 8.370 nan 0.000 0.484 167 G N 2.249 111.090 108.800 0.067 0.000 2.535 167 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 167 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 167 G C 1.240 176.162 174.900 0.038 0.000 1.122 167 G CA 0.204 45.322 45.100 0.030 0.000 0.769 167 G HN 0.492 nan 8.290 nan 0.000 0.549 168 S N -0.082 115.662 115.700 0.074 0.000 2.558 168 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 168 S C 0.916 175.543 174.600 0.046 0.000 0.975 168 S CA -0.129 58.107 58.200 0.060 0.000 0.912 168 S CB 0.261 63.509 63.200 0.081 0.000 0.776 168 S HN 0.256 nan 8.310 nan 0.000 0.526 169 S N 0.108 115.836 115.700 0.047 0.000 2.607 169 S HA 0.875 5.345 4.470 -0.000 0.000 0.303 169 S C 0.296 174.892 174.600 -0.007 0.000 1.086 169 S CA -0.436 57.781 58.200 0.028 0.000 0.995 169 S CB 1.985 65.217 63.200 0.054 0.000 1.084 169 S HN 0.530 nan 8.310 nan 0.000 0.507 170 G N -0.697 108.091 108.800 -0.020 0.000 2.345 170 G HA2 0.538 4.498 3.960 -0.000 0.000 0.285 170 G HA3 0.538 4.498 3.960 -0.000 0.000 0.285 170 G C -0.018 174.857 174.900 -0.041 0.000 1.297 170 G CA 0.239 45.314 45.100 -0.042 0.000 0.875 170 G HN 1.686 nan 8.290 nan 0.000 0.506 171 G N -1.819 106.951 108.800 -0.050 0.000 2.554 171 G HA2 0.292 4.252 3.960 -0.000 0.000 0.253 171 G HA3 0.292 4.252 3.960 -0.000 0.000 0.253 171 G C 0.730 175.605 174.900 -0.043 0.000 1.172 171 G CA 1.668 46.741 45.100 -0.044 0.000 0.950 171 G HN 2.404 nan 8.290 nan 0.000 0.557 172 V N -0.897 118.998 119.914 -0.033 0.000 2.975 172 V HA 0.836 4.956 4.120 -0.000 0.000 0.318 172 V C 0.662 176.739 176.094 -0.028 0.000 1.077 172 V CA -1.203 61.078 62.300 -0.032 0.000 1.000 172 V CB 1.778 33.587 31.823 -0.023 0.000 1.066 172 V HN 0.902 nan 8.190 nan 0.000 0.452 173 I N 2.696 123.246 120.570 -0.033 0.000 2.321 173 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 173 I C 0.348 176.454 176.117 -0.019 0.000 0.998 173 I CA -0.379 60.903 61.300 -0.029 0.000 1.227 173 I CB 1.144 39.118 38.000 -0.044 0.000 1.368 173 I HN 0.658 nan 8.210 nan 0.000 0.466 174 R N 6.869 127.365 120.500 -0.007 0.000 2.474 174 R HA 0.763 5.103 4.340 -0.000 0.000 0.295 174 R C -0.774 175.522 176.300 -0.006 0.000 0.980 174 R CA -0.681 55.418 56.100 -0.000 0.000 0.934 174 R CB 2.198 32.511 30.300 0.022 0.000 1.101 174 R HN 0.541 nan 8.270 nan 0.000 0.469 175 M N 1.279 120.866 119.600 -0.023 0.000 2.593 175 M HA 0.477 4.957 4.480 -0.000 0.000 0.290 175 M C -1.325 174.921 176.300 -0.089 0.000 1.244 175 M CA -1.094 54.182 55.300 -0.040 0.000 0.857 175 M CB 2.932 35.509 32.600 -0.038 0.000 1.738 175 M HN 0.228 nan 8.290 nan 0.000 0.461 176 V N 2.226 122.059 119.914 -0.136 0.000 2.612 176 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 176 V C -0.966 174.994 176.094 -0.223 0.000 1.059 176 V CA -0.745 61.381 62.300 -0.290 0.000 0.886 176 V CB 2.284 33.762 31.823 -0.575 0.000 1.007 176 V HN 0.615 nan 8.190 nan 0.000 0.426 177 V N 6.508 126.312 119.914 -0.183 0.000 2.383 177 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 177 V C -0.455 175.580 176.094 -0.098 0.000 1.036 177 V CA -0.553 61.706 62.300 -0.068 0.000 0.889 177 V CB 1.400 33.213 31.823 -0.017 0.000 0.985 177 V HN 0.527 nan 8.190 nan 0.000 0.459 178 L N 6.336 127.542 121.223 -0.029 0.000 2.295 178 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 178 L C 0.402 177.219 176.870 -0.088 0.000 1.018 178 L CA 0.478 55.296 54.840 -0.037 0.000 0.841 178 L CB 1.342 43.430 42.059 0.048 0.000 1.218 178 L HN 0.986 nan 8.230 nan 0.000 0.424 179 T N -1.011 113.346 114.554 -0.329 0.000 2.778 179 T HA 0.658 5.008 4.350 -0.000 0.000 0.293 179 T C 0.896 174.930 174.700 -1.111 0.000 1.144 179 T CA -0.109 61.530 62.100 -0.768 0.000 1.010 179 T CB 1.264 69.934 68.868 -0.331 0.000 1.325 179 T HN 0.253 nan 8.240 nan 0.000 0.515 180 A N 0.101 122.234 122.820 -1.145 0.000 2.067 180 A HA 0.526 4.846 4.320 -0.000 0.000 0.219 180 A C 1.548 178.990 177.584 -0.235 0.000 1.158 180 A CA 1.105 52.811 52.037 -0.551 0.000 0.661 180 A CB -1.380 17.524 19.000 -0.159 0.000 0.801 180 A HN 1.325 nan 8.150 nan 0.000 0.452 184 V N 0.832 120.726 119.914 -0.032 0.000 2.588 184 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 184 V C -0.598 175.447 176.094 -0.081 0.000 1.042 184 V CA -0.541 61.716 62.300 -0.072 0.000 0.877 184 V CB 1.611 33.428 31.823 -0.011 0.000 0.996 184 V HN 0.776 nan 8.190 nan 0.000 0.425 185 E N 4.039 124.164 120.200 -0.125 0.000 2.224 185 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 185 E C -0.978 175.546 176.600 -0.126 0.000 0.878 185 E CA -0.910 55.434 56.400 -0.094 0.000 0.759 185 E CB 1.550 31.212 29.700 -0.063 0.000 1.164 185 E HN 0.489 nan 8.360 nan 0.000 0.414 186 R N 4.397 124.845 120.500 -0.087 0.000 2.265 186 R HA 0.445 4.785 4.340 -0.000 0.000 0.319 186 R C -0.287 175.984 176.300 -0.048 0.000 1.006 186 R CA -0.282 55.772 56.100 -0.076 0.000 0.880 186 R CB 0.663 30.946 30.300 -0.027 0.000 1.077 186 R HN 0.542 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.193 121.223 -0.050 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 187 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502