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 3nzx_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 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 S N 2.747 118.470 115.700 0.038 0.000 2.779 2 S HA 0.705 5.175 4.470 -0.000 0.000 0.293 2 S C -0.759 173.851 174.600 0.017 0.000 1.150 2 S CA -0.740 57.481 58.200 0.035 0.000 1.057 2 S CB 0.513 63.738 63.200 0.042 0.000 1.021 2 S HN 0.688 nan 8.310 nan 0.000 0.485 3 I N 0.640 121.217 120.570 0.011 0.000 2.934 3 I HA 0.859 5.029 4.170 -0.000 0.000 0.306 3 I C -0.681 175.437 176.117 0.001 0.000 1.110 3 I CA -1.954 59.352 61.300 0.010 0.000 1.019 3 I CB 1.214 39.228 38.000 0.022 0.000 1.227 3 I HN 0.775 nan 8.210 nan 0.000 0.434 4 M N 2.551 122.158 119.600 0.012 0.000 2.603 4 M HA 0.969 5.449 4.480 -0.000 0.000 0.275 4 M C -2.010 174.327 176.300 0.061 0.000 1.226 4 M CA -0.712 54.604 55.300 0.026 0.000 0.870 4 M CB 2.366 34.977 32.600 0.018 0.000 1.716 4 M HN 1.036 nan 8.290 nan 0.000 0.482 5 A N 1.833 124.708 122.820 0.091 0.000 2.374 5 A HA 0.822 5.142 4.320 -0.000 0.000 0.305 5 A C -1.396 176.305 177.584 0.196 0.000 1.053 5 A CA -0.721 51.390 52.037 0.123 0.000 0.726 5 A CB 1.886 20.944 19.000 0.096 0.000 1.229 5 A HN 0.758 nan 8.150 nan 0.000 0.431 6 V N 2.309 122.371 119.914 0.246 0.000 2.525 6 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 6 V C 0.440 176.757 176.094 0.372 0.000 1.034 6 V CA -0.316 62.188 62.300 0.342 0.000 0.863 6 V CB 1.697 33.776 31.823 0.428 0.000 0.999 6 V HN 1.082 nan 8.190 nan 0.000 0.423 7 T N 2.522 117.281 114.554 0.342 0.000 2.910 7 T HA 0.779 5.129 4.350 -0.000 0.000 0.293 7 T C -0.599 174.347 174.700 0.409 0.000 1.015 7 T CA -0.257 62.022 62.100 0.298 0.000 1.094 7 T CB 1.044 70.019 68.868 0.178 0.000 0.968 7 T HN 0.813 nan 8.240 nan 0.000 0.521 8 F N -0.954 119.075 119.950 0.132 0.000 2.715 8 F HA 0.587 5.114 4.527 -0.000 0.000 0.318 8 F C -0.145 175.692 175.800 0.062 0.000 1.141 8 F CA -1.882 56.165 58.000 0.078 0.000 0.950 8 F CB 1.467 40.500 39.000 0.055 0.000 1.374 8 F HN 0.684 nan 8.300 nan 0.000 0.477 9 K N 2.560 123.029 120.400 0.114 0.000 2.216 9 K HA -0.165 4.155 4.320 -0.000 0.000 0.252 9 K C 0.793 177.255 176.600 -0.230 0.000 1.335 9 K CA 0.173 56.453 56.287 -0.010 0.000 1.323 9 K CB 0.192 32.769 32.500 0.128 0.000 0.776 9 K HN 0.692 nan 8.250 nan 0.000 0.491 10 K N 3.452 123.785 120.400 -0.112 0.000 3.032 10 K HA -0.149 4.171 4.320 -0.000 0.000 0.233 10 K C 0.314 176.859 176.600 -0.090 0.000 0.779 10 K CA 1.028 57.273 56.287 -0.070 0.000 0.962 10 K CB -0.691 31.786 32.500 -0.039 0.000 0.823 10 K HN 0.772 nan 8.250 nan 0.000 0.444 11 G N -1.173 107.040 108.800 -0.979 0.000 3.054 11 G HA2 0.397 4.357 3.960 -0.000 0.000 0.201 11 G HA3 0.397 4.357 3.960 -0.000 0.000 0.201 11 G C -0.766 173.963 174.900 -0.285 0.000 1.694 11 G CA 0.117 45.008 45.100 -0.348 0.000 0.742 11 G HN 0.194 nan 8.290 nan 0.000 0.790 12 V N -0.103 119.811 119.914 0.001 0.000 3.167 12 V HA 0.600 4.720 4.120 -0.000 0.000 0.293 12 V C -1.789 174.505 176.094 0.334 0.000 1.379 12 V CA -0.788 61.670 62.300 0.264 0.000 1.019 12 V CB 2.058 33.995 31.823 0.190 0.000 1.115 12 V HN 0.502 nan 8.190 nan 0.000 0.442 13 I N 5.320 126.078 120.570 0.314 0.000 2.608 13 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 13 I C -1.388 174.795 176.117 0.110 0.000 1.049 13 I CA -0.855 60.545 61.300 0.166 0.000 1.063 13 I CB 2.016 40.083 38.000 0.111 0.000 1.248 13 I HN 0.359 nan 8.210 nan 0.000 0.424 14 L N 4.374 125.621 121.223 0.041 0.000 2.346 14 L HA 0.822 5.162 4.340 -0.000 0.000 0.276 14 L C 0.289 177.170 176.870 0.019 0.000 1.006 14 L CA 0.003 54.871 54.840 0.046 0.000 0.817 14 L CB 1.850 43.942 42.059 0.056 0.000 1.272 14 L HN 0.703 nan 8.230 nan 0.000 0.421 15 G N 1.052 109.868 108.800 0.027 0.000 2.574 15 G HA2 0.926 4.886 3.960 -0.000 0.000 0.299 15 G HA3 0.926 4.886 3.960 -0.000 0.000 0.299 15 G C -1.816 173.092 174.900 0.014 0.000 1.298 15 G CA -0.234 44.870 45.100 0.007 0.000 0.952 15 G HN 0.854 nan 8.290 nan 0.000 0.477 16 A N 0.584 123.409 122.820 0.007 0.000 2.586 16 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 16 A C -1.316 176.269 177.584 0.002 0.000 1.062 16 A CA -0.634 51.410 52.037 0.012 0.000 0.666 16 A CB 1.391 20.412 19.000 0.034 0.000 1.281 16 A HN 0.936 nan 8.150 nan 0.000 0.421 17 D N 0.397 120.798 120.400 0.002 0.000 2.264 17 D HA 0.655 5.295 4.640 -0.000 0.000 0.249 17 D C 0.853 177.154 176.300 0.001 0.000 1.070 17 D CA 0.248 54.244 54.000 -0.007 0.000 0.912 17 D CB 1.717 42.513 40.800 -0.007 0.000 1.193 17 D HN 0.904 nan 8.370 nan 0.000 0.427 18 L N -0.461 120.691 121.223 -0.119 0.000 2.047 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.499 18 L C 0.363 177.215 176.870 -0.029 0.000 0.951 18 L CA 0.497 55.266 54.840 -0.118 0.000 3.296 18 L CB -0.989 40.857 42.059 -0.354 0.000 0.773 18 L HN 0.870 nan 8.230 nan 0.000 0.799 19 R N 0.695 121.187 120.500 -0.014 0.000 8.473 19 R HA 0.126 4.466 4.340 -0.000 0.000 0.250 19 R C -1.462 174.828 176.300 -0.015 0.000 0.808 19 R CA 0.632 56.717 56.100 -0.026 0.000 2.071 19 R CB -0.442 29.839 30.300 -0.030 0.000 1.139 19 R HN 0.412 nan 8.270 nan 0.000 1.006 20 T N 1.331 115.870 114.554 -0.026 0.000 2.812 20 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 20 T C -0.015 174.668 174.700 -0.028 0.000 0.990 20 T CA -0.231 61.863 62.100 -0.010 0.000 0.960 20 T CB 1.834 70.704 68.868 0.003 0.000 0.948 20 T HN 0.613 nan 8.240 nan 0.000 0.438 21 T N -0.951 113.600 114.554 -0.006 0.000 2.924 21 T HA 0.766 5.116 4.350 -0.000 0.000 0.291 21 T C -0.155 174.571 174.700 0.043 0.000 1.045 21 T CA -0.954 61.146 62.100 0.000 0.000 1.015 21 T CB 1.689 70.560 68.868 0.005 0.000 1.103 21 T HN 0.852 nan 8.240 nan 0.000 0.496 22 T N -1.001 113.603 114.554 0.083 0.000 3.068 22 T HA 0.672 5.022 4.350 -0.000 0.000 0.364 22 T C 0.857 175.624 174.700 0.112 0.000 1.161 22 T CA 0.006 62.164 62.100 0.098 0.000 1.155 22 T CB 0.179 69.122 68.868 0.124 0.000 1.060 22 T HN 1.835 nan 8.240 nan 0.000 0.513 23 G N 2.755 111.603 108.800 0.080 0.000 2.509 23 G HA2 0.010 3.970 3.960 -0.000 0.000 0.256 23 G HA3 0.010 3.970 3.960 -0.000 0.000 0.256 23 G C 0.896 175.845 174.900 0.081 0.000 1.152 23 G CA -0.046 45.100 45.100 0.076 0.000 0.951 23 G HN 1.602 nan 8.290 nan 0.000 0.559 24 A N -0.997 121.880 122.820 0.095 0.000 2.238 24 A HA 0.572 4.892 4.320 -0.000 0.000 0.210 24 A C 0.775 178.430 177.584 0.119 0.000 1.179 24 A CA 1.293 53.382 52.037 0.086 0.000 0.827 24 A CB -0.056 18.989 19.000 0.075 0.000 0.856 24 A HN 1.532 nan 8.150 nan 0.000 0.488 25 Y N 0.816 121.124 120.300 0.013 0.000 2.319 25 Y HA 0.452 5.002 4.550 -0.000 0.000 0.328 25 Y C 0.055 175.962 175.900 0.012 0.000 1.133 25 Y CA -1.205 56.901 58.100 0.010 0.000 1.265 25 Y CB 0.437 38.902 38.460 0.010 0.000 1.218 25 Y HN 0.145 nan 8.280 nan 0.000 0.508 26 I N 7.823 127.963 120.570 -0.718 0.000 2.260 26 I HA 0.142 4.312 4.170 -0.000 0.000 0.297 26 I C 1.094 176.740 176.117 -0.786 0.000 1.143 26 I CA 0.041 61.009 61.300 -0.553 0.000 1.271 26 I CB 0.448 38.232 38.000 -0.359 0.000 1.461 26 I HN 0.898 nan 8.210 nan 0.000 0.530 27 A N 5.518 128.106 122.820 -0.387 0.000 1.972 27 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 27 A C 1.038 178.564 177.584 -0.097 0.000 1.169 27 A CA 1.492 53.452 52.037 -0.128 0.000 0.635 27 A CB -0.153 18.877 19.000 0.050 0.000 0.810 27 A HN 0.704 nan 8.150 nan 0.000 0.446 28 N N -1.486 117.149 118.700 -0.107 0.000 2.425 28 N HA 0.213 4.953 4.740 -0.000 0.000 0.289 28 N C 0.085 175.551 175.510 -0.074 0.000 1.074 28 N CA -0.419 52.593 53.050 -0.063 0.000 0.905 28 N CB 1.320 39.795 38.487 -0.020 0.000 1.586 28 N HN 0.341 nan 8.380 nan 0.000 0.490 29 R N 1.293 121.752 120.500 -0.068 0.000 2.397 29 R HA 0.215 4.555 4.340 -0.000 0.000 0.241 29 R C 0.302 176.580 176.300 -0.036 0.000 0.914 29 R CA 0.249 56.312 56.100 -0.062 0.000 1.071 29 R CB -0.097 30.160 30.300 -0.071 0.000 1.116 29 R HN 0.188 nan 8.270 nan 0.000 0.524 30 V N -2.035 117.865 119.914 -0.023 0.000 2.991 30 V HA 0.295 4.415 4.120 -0.000 0.000 0.355 30 V C -0.071 176.025 176.094 0.003 0.000 1.384 30 V CA -0.694 61.600 62.300 -0.009 0.000 1.171 30 V CB 0.270 32.090 31.823 -0.006 0.000 1.190 30 V HN 0.025 nan 8.190 nan 0.000 0.540 31 T N 2.265 116.821 114.554 0.003 0.000 2.937 31 T HA 0.147 4.497 4.350 -0.000 0.000 0.316 31 T C -0.146 174.572 174.700 0.030 0.000 1.079 31 T CA 1.054 63.164 62.100 0.017 0.000 1.131 31 T CB 0.740 69.617 68.868 0.015 0.000 1.000 31 T HN 0.666 nan 8.240 nan 0.000 0.549 32 D N 1.169 121.596 120.400 0.045 0.000 2.472 32 D HA 0.231 4.871 4.640 -0.000 0.000 0.234 32 D C 0.527 176.875 176.300 0.081 0.000 1.088 32 D CA -0.623 53.418 54.000 0.068 0.000 0.882 32 D CB 0.621 41.471 40.800 0.083 0.000 1.037 32 D HN 0.371 nan 8.370 nan 0.000 0.520 33 K N 2.337 122.784 120.400 0.078 0.000 2.444 33 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 33 K C 0.367 177.040 176.600 0.121 0.000 1.024 33 K CA 0.166 56.502 56.287 0.083 0.000 1.077 33 K CB 0.465 33.001 32.500 0.060 0.000 0.833 33 K HN 0.360 nan 8.250 nan 0.000 0.517 34 L N 2.243 123.568 121.223 0.170 0.000 2.282 34 L HA 0.171 4.511 4.340 -0.000 0.000 0.287 34 L C -0.343 176.752 176.870 0.375 0.000 1.075 34 L CA -0.257 54.756 54.840 0.289 0.000 0.839 34 L CB 0.816 43.046 42.059 0.284 0.000 1.219 34 L HN -0.059 nan 8.230 nan 0.000 0.434 35 T N 2.952 117.666 114.554 0.265 0.000 2.794 35 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 35 T C 0.078 174.659 174.700 -0.198 0.000 0.987 35 T CA -0.569 61.564 62.100 0.056 0.000 0.993 35 T CB 1.763 70.669 68.868 0.064 0.000 0.939 35 T HN 0.403 nan 8.240 nan 0.000 0.449 36 R N 2.927 122.990 120.500 -0.728 0.000 2.202 36 R HA 0.329 4.669 4.340 -0.000 0.000 0.334 36 R C 0.898 176.909 176.300 -0.482 0.000 1.036 36 R CA -0.181 55.186 56.100 -1.222 0.000 0.878 36 R CB 0.502 29.802 30.300 -1.668 0.000 1.067 36 R HN 0.611 nan 8.270 nan 0.000 0.457 37 V N 0.542 120.304 119.914 -0.253 0.000 3.565 37 V HA 0.286 4.406 4.120 -0.000 0.000 0.260 37 V C 0.071 176.190 176.094 0.042 0.000 1.231 37 V CA 0.277 62.554 62.300 -0.039 0.000 1.100 37 V CB -0.414 31.468 31.823 0.097 0.000 0.807 37 V HN 0.795 nan 8.190 nan 0.000 0.454 38 H N -1.152 117.837 119.070 -0.134 0.000 3.003 38 H HA 0.324 4.880 4.556 -0.000 0.000 0.327 38 H C 0.287 175.622 175.328 0.012 0.000 1.353 38 H CA -0.163 55.861 56.048 -0.040 0.000 1.142 38 H CB 1.430 31.206 29.762 0.023 0.000 1.864 38 H HN -0.088 nan 8.280 nan 0.000 0.529 39 D N 1.531 121.676 120.400 -0.426 0.000 2.230 39 D HA -0.194 4.446 4.640 -0.000 0.000 0.189 39 D C 0.176 176.638 176.300 0.270 0.000 1.006 39 D CA 1.771 55.721 54.000 -0.083 0.000 0.853 39 D CB 0.188 40.887 40.800 -0.167 0.000 0.959 39 D HN 0.395 nan 8.370 nan 0.000 0.449 40 K N -0.234 120.358 120.400 0.319 0.000 2.861 40 K HA 0.372 4.692 4.320 -0.000 0.000 0.210 40 K C -0.359 176.517 176.600 0.459 0.000 1.112 40 K CA -0.079 56.457 56.287 0.415 0.000 1.076 40 K CB 1.045 33.755 32.500 0.350 0.000 0.853 40 K HN 0.104 nan 8.250 nan 0.000 0.463 41 I N 0.913 121.787 120.570 0.507 0.000 2.503 41 I HA 0.326 4.496 4.170 -0.000 0.000 0.282 41 I C -1.131 175.245 176.117 0.431 0.000 1.059 41 I CA -0.791 60.760 61.300 0.419 0.000 1.081 41 I CB 0.890 39.060 38.000 0.284 0.000 1.210 41 I HN 0.030 nan 8.210 nan 0.000 0.450 42 W N 5.792 127.185 121.300 0.155 0.000 2.958 42 W HA 0.745 5.405 4.660 0.000 0.000 0.339 42 W C -0.196 176.386 176.519 0.106 0.000 1.174 42 W CA -0.641 56.785 57.345 0.135 0.000 1.064 42 W CB 1.377 30.901 29.460 0.108 0.000 1.471 42 W HN 0.572 nan 8.180 nan 0.000 0.599 43 C N -0.826 118.663 119.300 0.315 0.000 3.241 43 C HA 0.846 5.306 4.460 -0.000 0.000 0.312 43 C C -0.942 174.120 174.990 0.121 0.000 1.350 43 C CA -1.113 57.977 59.018 0.119 0.000 1.415 43 C CB 0.855 28.554 27.740 -0.068 0.000 1.770 43 C HN 0.645 nan 8.230 nan 0.000 0.466 44 C N 2.007 121.331 119.300 0.040 0.000 2.345 44 C HA 0.753 5.213 4.460 -0.000 0.000 0.323 44 C C 0.244 175.241 174.990 0.011 0.000 1.276 44 C CA -0.323 58.725 59.018 0.050 0.000 1.543 44 C CB 0.392 28.158 27.740 0.043 0.000 2.211 44 C HN 0.948 nan 8.230 nan 0.000 0.493 45 R N 2.035 122.558 120.500 0.037 0.000 2.346 45 R HA 0.675 5.015 4.340 -0.000 0.000 0.311 45 R C -0.252 176.069 176.300 0.034 0.000 0.983 45 R CA 0.061 56.181 56.100 0.034 0.000 0.880 45 R CB 1.686 32.022 30.300 0.059 0.000 1.100 45 R HN 0.892 nan 8.270 nan 0.000 0.453 46 S N 0.813 116.530 115.700 0.029 0.000 2.546 46 S HA 0.878 5.348 4.470 -0.000 0.000 0.274 46 S C 0.092 174.713 174.600 0.035 0.000 1.121 46 S CA -0.069 58.149 58.200 0.031 0.000 0.887 46 S CB 2.377 65.592 63.200 0.025 0.000 1.094 46 S HN 0.957 nan 8.310 nan 0.000 0.474 47 G N 1.402 110.223 108.800 0.035 0.000 2.418 47 G HA2 0.040 4.000 3.960 -0.000 0.000 0.206 47 G HA3 0.040 4.000 3.960 -0.000 0.000 0.206 47 G C -0.072 174.851 174.900 0.038 0.000 1.202 47 G CA -0.234 44.888 45.100 0.036 0.000 1.061 47 G HN 2.037 nan 8.290 nan 0.000 0.563 48 S N 1.178 116.901 115.700 0.039 0.000 2.481 48 S HA 0.498 4.968 4.470 -0.000 0.000 0.282 48 S C 1.786 176.412 174.600 0.042 0.000 1.243 48 S CA 0.731 58.953 58.200 0.038 0.000 1.078 48 S CB 0.657 63.878 63.200 0.036 0.000 0.916 48 S HN 2.150 nan 8.310 nan 0.000 0.495 49 A N 5.987 128.831 122.820 0.040 0.000 1.908 49 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 49 A C 2.458 180.067 177.584 0.042 0.000 1.181 49 A CA 1.961 54.023 52.037 0.042 0.000 0.627 49 A CB -1.469 17.553 19.000 0.038 0.000 0.818 49 A HN 1.304 nan 8.150 nan 0.000 0.445 50 A N -0.094 122.748 122.820 0.037 0.000 1.908 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 50 A C 1.801 179.408 177.584 0.038 0.000 1.181 50 A CA 2.039 54.096 52.037 0.033 0.000 0.627 50 A CB -0.618 18.399 19.000 0.027 0.000 0.818 50 A HN 0.481 nan 8.150 nan 0.000 0.445 51 D N -0.547 119.878 120.400 0.042 0.000 2.097 51 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 51 D C 2.411 178.752 176.300 0.069 0.000 0.984 51 D CA 2.288 56.317 54.000 0.049 0.000 0.826 51 D CB -0.817 40.012 40.800 0.048 0.000 0.973 51 D HN 0.611 nan 8.370 nan 0.000 0.460 52 T N -1.296 113.303 114.554 0.076 0.000 2.788 52 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 52 T C 1.930 176.696 174.700 0.110 0.000 1.044 52 T CA 1.115 63.278 62.100 0.105 0.000 1.139 52 T CB -0.299 68.623 68.868 0.089 0.000 0.867 52 T HN 0.123 nan 8.240 nan 0.000 0.454 53 Q N 0.857 120.703 119.800 0.077 0.000 2.050 53 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 53 Q C 2.871 178.905 176.000 0.056 0.000 0.980 53 Q CA 1.514 57.356 55.803 0.064 0.000 0.840 53 Q CB -0.483 28.282 28.738 0.045 0.000 0.898 53 Q HN 0.734 nan 8.270 nan 0.000 0.424 54 A N 1.040 123.888 122.820 0.047 0.000 1.902 54 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 54 A C 1.982 179.589 177.584 0.039 0.000 1.181 54 A CA 1.175 53.231 52.037 0.032 0.000 0.623 54 A CB -0.577 18.438 19.000 0.025 0.000 0.818 54 A HN 0.257 nan 8.150 nan 0.000 0.443 55 I N 0.108 120.719 120.570 0.069 0.000 2.099 55 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 55 I C 3.027 179.161 176.117 0.029 0.000 1.066 55 I CA 1.643 62.989 61.300 0.076 0.000 1.324 55 I CB -1.761 36.350 38.000 0.186 0.000 1.037 55 I HN 0.374 nan 8.210 nan 0.000 0.401 56 A N 0.720 123.619 122.820 0.131 0.000 1.892 56 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 56 A C 1.995 179.584 177.584 0.009 0.000 1.188 56 A CA 2.368 54.474 52.037 0.114 0.000 0.631 56 A CB -0.877 18.237 19.000 0.190 0.000 0.822 56 A HN 0.423 nan 8.150 nan 0.000 0.447 57 D N -0.095 120.319 120.400 0.023 0.000 2.123 57 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 57 D C 1.829 178.143 176.300 0.024 0.000 0.992 57 D CA 1.076 55.085 54.000 0.014 0.000 0.833 57 D CB -0.261 40.542 40.800 0.006 0.000 0.954 57 D HN 0.378 nan 8.370 nan 0.000 0.455 58 I N 0.447 121.026 120.570 0.016 0.000 2.202 58 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 58 I C 2.457 178.648 176.117 0.124 0.000 1.091 58 I CA 0.625 61.969 61.300 0.074 0.000 1.368 58 I CB -1.001 37.042 38.000 0.071 0.000 1.058 58 I HN -0.057 nan 8.210 nan 0.000 0.410 59 V N 0.833 120.702 119.914 -0.075 0.000 2.287 59 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 59 V C 2.651 178.703 176.094 -0.070 0.000 1.053 59 V CA 2.117 64.290 62.300 -0.212 0.000 1.027 59 V CB -0.888 30.473 31.823 -0.771 0.000 0.646 59 V HN 0.482 nan 8.190 nan 0.000 0.447 60 Q N -0.752 119.025 119.800 -0.039 0.000 2.112 60 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 60 Q C 2.245 178.267 176.000 0.038 0.000 0.987 60 Q CA 2.569 58.377 55.803 0.008 0.000 0.858 60 Q CB -0.422 28.321 28.738 0.008 0.000 0.905 60 Q HN 0.776 nan 8.270 nan 0.000 0.420 61 Y N 0.257 120.523 120.300 -0.056 0.000 2.128 61 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 61 Y C 2.138 177.977 175.900 -0.102 0.000 1.154 61 Y CA 2.252 60.296 58.100 -0.093 0.000 1.149 61 Y CB -0.542 37.829 38.460 -0.149 0.000 0.976 61 Y HN 0.286 nan 8.280 nan 0.000 0.505 62 H N 0.158 119.087 119.070 -0.236 0.000 2.353 62 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 62 H C 2.323 177.534 175.328 -0.196 0.000 1.090 62 H CA 2.041 57.918 56.048 -0.285 0.000 1.327 62 H CB -0.256 29.437 29.762 -0.116 0.000 1.383 62 H HN 0.400 nan 8.280 nan 0.000 0.508 63 L N 0.299 121.501 121.223 -0.035 0.000 2.156 63 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 63 L C 2.541 179.403 176.870 -0.014 0.000 1.095 63 L CA 0.996 55.793 54.840 -0.072 0.000 0.770 63 L CB -0.309 41.672 42.059 -0.130 0.000 0.914 63 L HN 0.272 nan 8.230 nan 0.000 0.439 64 E N 0.844 121.023 120.200 -0.035 0.000 2.072 64 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 64 E C 2.205 178.746 176.600 -0.099 0.000 0.985 64 E CA 0.998 57.386 56.400 -0.020 0.000 0.801 64 E CB 0.015 29.695 29.700 -0.034 0.000 0.750 64 E HN 0.266 nan 8.360 nan 0.000 0.452 65 L N 0.203 121.281 121.223 -0.242 0.000 2.109 65 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 65 L C 2.138 178.883 176.870 -0.207 0.000 1.086 65 L CA 1.666 56.347 54.840 -0.266 0.000 0.760 65 L CB -0.740 41.061 42.059 -0.430 0.000 0.910 65 L HN 0.299 nan 8.230 nan 0.000 0.437 66 Y N -0.098 120.068 120.300 -0.224 0.000 2.145 66 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 66 Y C 2.390 178.161 175.900 -0.215 0.000 1.145 66 Y CA 2.482 60.478 58.100 -0.174 0.000 1.148 66 Y CB -0.529 37.910 38.460 -0.035 0.000 0.981 66 Y HN 0.176 nan 8.280 nan 0.000 0.507 67 T N -0.406 114.202 114.554 0.091 0.000 2.720 67 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 67 T C 2.053 176.694 174.700 -0.098 0.000 1.037 67 T CA 1.699 63.832 62.100 0.055 0.000 1.144 67 T CB -0.517 68.442 68.868 0.151 0.000 0.864 67 T HN 0.366 nan 8.240 nan 0.000 0.444 68 S N 1.370 116.986 115.700 -0.140 0.000 2.387 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 68 S C 2.183 176.621 174.600 -0.270 0.000 1.035 68 S CA 1.341 59.441 58.200 -0.167 0.000 1.014 68 S CB -0.278 62.823 63.200 -0.165 0.000 0.836 68 S HN 0.620 nan 8.310 nan 0.000 0.466 69 Q N -1.432 118.055 119.800 -0.522 0.000 2.324 69 Q HA 0.177 4.517 4.340 -0.000 0.000 0.207 69 Q C -0.043 175.552 176.000 -0.676 0.000 0.928 69 Q CA 0.557 55.906 55.803 -0.757 0.000 0.890 69 Q CB 0.262 28.176 28.738 -1.373 0.000 1.001 69 Q HN 0.590 nan 8.270 nan 0.000 0.517 73 T N 3.191 117.853 114.554 0.181 0.000 2.902 73 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 73 T C -1.901 172.902 174.700 0.172 0.000 1.012 73 T CA 0.103 62.309 62.100 0.176 0.000 1.151 73 T CB 0.985 69.966 68.868 0.188 0.000 0.946 73 T HN 0.477 nan 8.240 nan 0.000 0.542 74 P HA 0.264 nan 4.420 nan 0.000 0.282 74 P C -0.269 176.942 177.300 -0.148 0.000 1.249 74 P CA -0.680 62.290 63.100 -0.218 0.000 0.806 74 P CB 0.887 32.148 31.700 -0.730 0.000 0.984 75 S N 1.091 116.718 115.700 -0.121 0.000 2.593 75 S HA 0.078 4.548 4.470 -0.000 0.000 0.269 75 S C 1.276 175.829 174.600 -0.080 0.000 1.334 75 S CA -0.048 58.115 58.200 -0.062 0.000 1.015 75 S CB -0.315 62.860 63.200 -0.041 0.000 0.912 75 S HN 0.471 nan 8.310 nan 0.000 0.541 76 T N 0.810 115.366 114.554 0.003 0.000 2.833 76 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 76 T C 1.588 176.224 174.700 -0.107 0.000 1.054 76 T CA 1.520 63.648 62.100 0.046 0.000 1.135 76 T CB -0.422 68.565 68.868 0.198 0.000 0.869 76 T HN 0.823 nan 8.240 nan 0.000 0.466 77 E N 0.504 120.625 120.200 -0.131 0.000 2.110 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 77 E C 2.057 178.448 176.600 -0.348 0.000 0.988 77 E CA 1.188 57.358 56.400 -0.383 0.000 0.804 77 E CB -0.006 29.625 29.700 -0.113 0.000 0.745 77 E HN 0.366 nan 8.360 nan 0.000 0.458 78 T N 0.323 114.733 114.554 -0.240 0.000 2.777 78 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 78 T C 1.787 176.338 174.700 -0.250 0.000 1.040 78 T CA 1.119 63.063 62.100 -0.258 0.000 1.141 78 T CB -0.192 68.466 68.868 -0.350 0.000 0.868 78 T HN 0.308 nan 8.240 nan 0.000 0.444 79 A N 1.484 124.179 122.820 -0.207 0.000 1.902 79 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 79 A C 2.605 180.208 177.584 0.032 0.000 1.181 79 A CA 1.861 53.844 52.037 -0.089 0.000 0.623 79 A CB -1.067 17.944 19.000 0.019 0.000 0.818 79 A HN 0.502 nan 8.150 nan 0.000 0.443 80 A N -1.020 121.740 122.820 -0.099 0.000 2.019 80 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 80 A C 2.411 179.943 177.584 -0.087 0.000 1.164 80 A CA 2.010 53.980 52.037 -0.112 0.000 0.644 80 A CB -0.734 17.919 19.000 -0.578 0.000 0.805 80 A HN 0.540 nan 8.150 nan 0.000 0.449 81 S N -0.752 114.851 115.700 -0.162 0.000 2.387 81 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 81 S C 1.888 176.433 174.600 -0.092 0.000 1.026 81 S CA 1.425 59.546 58.200 -0.131 0.000 0.972 81 S CB -0.379 62.728 63.200 -0.155 0.000 0.814 81 S HN 0.294 nan 8.310 nan 0.000 0.477 82 V N 1.231 121.072 119.914 -0.123 0.000 2.307 82 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 82 V C 2.063 178.082 176.094 -0.125 0.000 1.045 82 V CA 1.860 64.048 62.300 -0.187 0.000 1.024 82 V CB -0.920 30.732 31.823 -0.285 0.000 0.651 82 V HN 0.466 nan 8.190 nan 0.000 0.449 83 F N 0.774 120.685 119.950 -0.065 0.000 2.091 83 F HA -0.221 4.306 4.527 0.000 0.000 0.299 83 F C 2.527 178.322 175.800 -0.008 0.000 1.103 83 F CA 2.283 60.270 58.000 -0.021 0.000 1.228 83 F CB -0.513 38.480 39.000 -0.011 0.000 0.984 83 F HN 0.042 nan 8.300 nan 0.000 0.477 84 K N 0.522 121.028 120.400 0.177 0.000 2.032 84 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 84 K C 2.085 178.746 176.600 0.101 0.000 1.048 84 K CA 1.992 58.340 56.287 0.102 0.000 0.927 84 K CB -0.367 32.141 32.500 0.013 0.000 0.712 84 K HN 0.124 nan 8.250 nan 0.000 0.441 85 E N 0.937 121.162 120.200 0.042 0.000 2.097 85 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 85 E C 2.073 178.713 176.600 0.067 0.000 1.000 85 E CA 1.427 57.853 56.400 0.043 0.000 0.804 85 E CB -0.202 29.475 29.700 -0.037 0.000 0.740 85 E HN 0.382 nan 8.360 nan 0.000 0.454 86 L N -0.899 120.349 121.223 0.043 0.000 2.044 86 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 86 L C 2.583 179.502 176.870 0.080 0.000 1.075 86 L CA 1.003 55.871 54.840 0.047 0.000 0.747 86 L CB -0.456 41.619 42.059 0.026 0.000 0.903 86 L HN 0.270 nan 8.230 nan 0.000 0.435 87 C N -1.236 118.138 119.300 0.123 0.000 2.446 87 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 87 C C 2.740 177.806 174.990 0.126 0.000 1.275 87 C CA 0.463 59.557 59.018 0.127 0.000 1.727 87 C CB -0.692 27.140 27.740 0.154 0.000 2.010 87 C HN 0.500 nan 8.230 nan 0.000 0.486 88 Y N 1.830 122.148 120.300 0.029 0.000 2.109 88 Y HA -0.162 4.388 4.550 -0.000 0.000 0.285 88 Y C 2.507 178.415 175.900 0.013 0.000 1.131 88 Y CA 1.985 60.095 58.100 0.018 0.000 1.121 88 Y CB -0.261 38.203 38.460 0.006 0.000 0.987 88 Y HN 0.141 nan 8.280 nan 0.000 0.495 89 E N 0.550 120.748 120.200 -0.004 0.000 2.209 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 89 E C 0.500 177.033 176.600 -0.111 0.000 0.993 89 E CA 1.263 57.605 56.400 -0.096 0.000 0.819 89 E CB -0.208 29.509 29.700 0.028 0.000 0.745 89 E HN 0.455 nan 8.360 nan 0.000 0.477 90 N N -0.085 118.578 118.700 -0.061 0.000 2.401 90 N HA 0.018 4.758 4.740 -0.000 0.000 0.264 90 N C 0.566 176.051 175.510 -0.043 0.000 1.238 90 N CA 0.054 53.078 53.050 -0.044 0.000 0.889 90 N CB 0.619 39.103 38.487 -0.006 0.000 1.196 90 N HN 0.250 nan 8.380 nan 0.000 0.511 91 K N -0.509 119.840 120.400 -0.084 0.000 2.152 91 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 91 K C 0.307 176.883 176.600 -0.039 0.000 1.048 91 K CA 0.844 57.097 56.287 -0.056 0.000 0.933 91 K CB 0.103 32.545 32.500 -0.096 0.000 0.721 91 K HN -0.087 nan 8.250 nan 0.000 0.447 95 L N 0.726 121.956 121.223 0.012 0.000 2.370 95 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 95 L C -0.306 176.581 176.870 0.029 0.000 1.002 95 L CA -0.433 54.423 54.840 0.026 0.000 0.818 95 L CB 2.414 44.495 42.059 0.037 0.000 1.325 95 L HN -0.172 nan 8.230 nan 0.000 0.418 96 T N 1.719 116.294 114.554 0.034 0.000 3.317 96 T HA 0.616 4.966 4.350 -0.000 0.000 0.361 96 T C -0.519 174.207 174.700 0.043 0.000 1.499 96 T CA -0.404 61.716 62.100 0.034 0.000 1.529 96 T CB 0.907 69.792 68.868 0.029 0.000 0.997 96 T HN 0.605 nan 8.240 nan 0.000 0.624 97 A N 1.335 124.186 122.820 0.051 0.000 2.374 97 A HA 0.880 5.200 4.320 -0.000 0.000 0.305 97 A C 0.114 177.729 177.584 0.052 0.000 1.053 97 A CA -0.920 51.152 52.037 0.058 0.000 0.726 97 A CB 1.467 20.516 19.000 0.082 0.000 1.229 97 A HN 0.689 nan 8.150 nan 0.000 0.431 98 G N 1.671 110.493 108.800 0.038 0.000 2.660 98 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 98 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 98 G C -0.887 174.012 174.900 -0.001 0.000 1.329 98 G CA -0.228 44.887 45.100 0.025 0.000 1.000 98 G HN 0.616 nan 8.290 nan 0.000 0.514 99 I N 2.887 123.435 120.570 -0.035 0.000 2.474 99 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 99 I C -0.474 175.561 176.117 -0.136 0.000 1.005 99 I CA -1.009 60.215 61.300 -0.126 0.000 1.113 99 I CB 2.371 40.197 38.000 -0.290 0.000 1.289 99 I HN 0.139 nan 8.210 nan 0.000 0.436 100 I N 6.690 127.191 120.570 -0.114 0.000 2.321 100 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 100 I C -0.187 175.881 176.117 -0.083 0.000 0.998 100 I CA -0.544 60.720 61.300 -0.061 0.000 1.227 100 I CB 1.530 39.523 38.000 -0.012 0.000 1.368 100 I HN 0.152 nan 8.210 nan 0.000 0.466 101 V N 5.844 125.731 119.914 -0.045 0.000 2.435 101 V HA 0.775 4.895 4.120 -0.000 0.000 0.290 101 V C 0.263 176.450 176.094 0.155 0.000 1.030 101 V CA -0.590 61.714 62.300 0.007 0.000 0.881 101 V CB 1.585 33.404 31.823 -0.007 0.000 0.983 101 V HN 0.863 nan 8.190 nan 0.000 0.445 102 A N 3.522 126.455 122.820 0.188 0.000 2.402 102 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 102 A C -0.124 177.612 177.584 0.253 0.000 1.051 102 A CA 0.005 52.166 52.037 0.207 0.000 0.716 102 A CB 1.570 20.671 19.000 0.169 0.000 1.223 102 A HN 1.127 nan 8.150 nan 0.000 0.425 103 G N -0.081 108.865 108.800 0.244 0.000 2.658 103 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 103 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 103 G C -1.837 173.203 174.900 0.233 0.000 1.320 103 G CA -0.578 44.678 45.100 0.261 0.000 0.933 103 G HN 0.953 nan 8.290 nan 0.000 0.476 104 Y N 0.796 121.175 120.300 0.132 0.000 2.326 104 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 104 Y C 0.071 176.023 175.900 0.087 0.000 0.962 104 Y CA -0.584 57.564 58.100 0.080 0.000 1.167 104 Y CB 2.152 40.641 38.460 0.049 0.000 1.148 104 Y HN 0.708 nan 8.280 nan 0.000 0.463 105 D N 1.483 121.512 120.400 -0.619 0.000 3.180 105 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 105 D C 0.337 176.198 176.300 -0.731 0.000 1.252 105 D CA 0.723 54.473 54.000 -0.417 0.000 1.287 105 D CB 0.364 41.039 40.800 -0.208 0.000 0.919 105 D HN 0.656 nan 8.370 nan 0.000 0.186 106 N N 0.705 119.326 118.700 -0.132 0.000 2.602 106 N HA -0.357 4.383 4.740 -0.000 0.000 0.242 106 N C 0.520 175.928 175.510 -0.170 0.000 1.200 106 N CA 1.561 54.542 53.050 -0.114 0.000 0.848 106 N CB -0.627 37.819 38.487 -0.068 0.000 1.195 106 N HN 0.541 nan 8.380 nan 0.000 0.585 107 K N -0.993 119.217 120.400 -0.316 0.000 1.844 107 K HA -0.250 4.070 4.320 -0.000 0.000 0.160 107 K C 0.438 176.857 176.600 -0.302 0.000 1.448 107 K CA 1.967 58.039 56.287 -0.358 0.000 0.446 107 K CB -1.494 30.954 32.500 -0.086 0.000 0.635 107 K HN 0.293 nan 8.250 nan 0.000 0.848 108 G N 1.095 109.872 108.800 -0.037 0.000 2.377 108 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 108 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 108 G C -1.122 173.786 174.900 0.014 0.000 1.150 108 G CA -0.275 44.854 45.100 0.048 0.000 0.847 108 G HN 0.447 nan 8.290 nan 0.000 0.501 109 E N -0.010 120.215 120.200 0.042 0.000 2.356 109 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 109 E C -1.415 175.174 176.600 -0.018 0.000 0.904 109 E CA -0.740 55.645 56.400 -0.025 0.000 0.757 109 E CB 3.114 32.821 29.700 0.012 0.000 1.232 109 E HN 0.254 nan 8.360 nan 0.000 0.442 110 V N 2.796 122.598 119.914 -0.186 0.000 2.577 110 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 110 V C -1.515 174.391 176.094 -0.315 0.000 1.042 110 V CA -0.732 61.500 62.300 -0.113 0.000 0.872 110 V CB 1.007 32.806 31.823 -0.039 0.000 0.998 110 V HN 0.571 nan 8.190 nan 0.000 0.423 111 Y N 1.582 121.886 120.300 0.007 0.000 2.462 111 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 111 Y C 0.360 176.251 175.900 -0.015 0.000 0.976 111 Y CA -0.647 57.452 58.100 -0.001 0.000 1.044 111 Y CB 2.431 40.889 38.460 -0.003 0.000 1.230 111 Y HN 0.508 nan 8.280 nan 0.000 0.455 112 T N 3.925 118.572 114.554 0.155 0.000 2.812 112 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 112 T C -1.206 173.581 174.700 0.146 0.000 0.990 112 T CA -0.469 61.688 62.100 0.096 0.000 0.960 112 T CB 0.163 69.057 68.868 0.043 0.000 0.948 112 T HN 0.409 nan 8.240 nan 0.000 0.438 113 I N 8.995 129.612 120.570 0.078 0.000 2.412 113 I HA 0.353 4.523 4.170 -0.000 0.000 0.279 113 I C -1.910 174.260 176.117 0.089 0.000 1.063 113 I CA -2.125 59.230 61.300 0.092 0.000 1.193 113 I CB 1.425 39.456 38.000 0.051 0.000 1.370 113 I HN 0.437 nan 8.210 nan 0.000 0.479 114 P HA 0.136 nan 4.420 nan 0.000 0.286 114 P C 1.178 178.529 177.300 0.085 0.000 1.293 114 P CA -0.523 62.629 63.100 0.086 0.000 0.770 114 P CB 1.153 32.900 31.700 0.078 0.000 1.206 115 L N 0.611 121.872 121.223 0.064 0.000 2.010 115 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 115 L C 2.810 179.726 176.870 0.077 0.000 1.077 115 L CA 2.904 57.781 54.840 0.061 0.000 0.773 115 L CB -2.127 39.958 42.059 0.043 0.000 0.892 115 L HN 0.622 nan 8.230 nan 0.000 0.436 116 G N -2.283 106.572 108.800 0.092 0.000 2.450 116 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 116 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 116 G C 1.216 176.219 174.900 0.172 0.000 1.130 116 G CA 1.045 46.215 45.100 0.117 0.000 0.760 116 G HN 0.851 nan 8.290 nan 0.000 0.557 117 G N -1.139 107.763 108.800 0.170 0.000 2.159 117 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.170 117 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.170 117 G C 0.444 175.427 174.900 0.138 0.000 1.007 117 G CA 0.680 45.902 45.100 0.203 0.000 0.672 117 G HN 1.430 nan 8.290 nan 0.000 0.507 118 S N -0.718 115.041 115.700 0.097 0.000 2.632 118 S HA 0.783 5.253 4.470 -0.000 0.000 0.267 118 S C 0.181 174.707 174.600 -0.123 0.000 1.276 118 S CA -0.040 58.135 58.200 -0.041 0.000 0.998 118 S CB 2.446 65.668 63.200 0.037 0.000 0.953 118 S HN 1.272 nan 8.310 nan 0.000 0.547 119 V N 1.892 121.600 119.914 -0.343 0.000 2.604 119 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 119 V C -0.695 175.079 176.094 -0.532 0.000 1.043 119 V CA -0.714 61.434 62.300 -0.253 0.000 0.888 119 V CB 1.332 33.089 31.823 -0.110 0.000 0.995 119 V HN 0.979 nan 8.190 nan 0.000 0.429 120 H N 2.602 121.721 119.070 0.083 0.000 2.840 120 H HA 0.416 4.972 4.556 -0.000 0.000 0.340 120 H C -0.819 174.527 175.328 0.030 0.000 1.004 120 H CA -0.715 55.359 56.048 0.044 0.000 1.288 120 H CB 2.562 32.323 29.762 -0.002 0.000 1.607 120 H HN 0.650 nan 8.280 nan 0.000 0.522 121 K N 4.214 124.650 120.400 0.059 0.000 2.201 121 K HA 0.556 4.876 4.320 -0.000 0.000 0.278 121 K C -1.019 175.488 176.600 -0.154 0.000 1.027 121 K CA -0.344 55.818 56.287 -0.209 0.000 0.909 121 K CB 0.673 33.012 32.500 -0.269 0.000 1.062 121 K HN 0.471 nan 8.250 nan 0.000 0.465 122 L N 4.539 125.636 121.223 -0.211 0.000 2.479 122 L HA 0.375 4.715 4.340 -0.000 0.000 0.255 122 L C -2.035 174.751 176.870 -0.140 0.000 1.026 122 L CA -2.189 52.553 54.840 -0.163 0.000 0.842 122 L CB 2.127 44.062 42.059 -0.207 0.000 1.444 122 L HN 0.479 nan 8.230 nan 0.000 0.409 123 P HA -0.081 nan 4.420 nan 0.000 0.217 123 P C -1.201 176.108 177.300 0.016 0.000 1.150 123 P CA 1.312 64.434 63.100 0.037 0.000 0.832 123 P CB 0.124 31.908 31.700 0.141 0.000 0.787 124 Y N -3.931 116.165 120.300 -0.340 0.000 2.677 124 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 124 Y C -1.995 173.779 175.900 -0.211 0.000 1.196 124 Y CA -1.906 56.028 58.100 -0.277 0.000 1.059 124 Y CB 0.566 38.752 38.460 -0.456 0.000 1.315 124 Y HN -0.137 nan 8.280 nan 0.000 0.455 125 A N 2.737 125.403 122.820 -0.256 0.000 2.520 125 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 125 A C -1.437 176.057 177.584 -0.151 0.000 1.051 125 A CA -0.632 51.211 52.037 -0.324 0.000 0.690 125 A CB 1.250 20.140 19.000 -0.183 0.000 1.281 125 A HN 1.273 nan 8.150 nan 0.000 0.402 126 I N -1.229 119.214 120.570 -0.212 0.000 2.646 126 I HA 0.996 5.166 4.170 -0.000 0.000 0.299 126 I C -0.176 175.866 176.117 -0.124 0.000 1.036 126 I CA -0.933 60.277 61.300 -0.149 0.000 1.074 126 I CB 2.148 40.010 38.000 -0.230 0.000 1.258 126 I HN 1.093 nan 8.210 nan 0.000 0.430 127 A N 2.962 125.746 122.820 -0.059 0.000 2.564 127 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 127 A C -0.250 177.339 177.584 0.008 0.000 1.102 127 A CA -0.324 51.705 52.037 -0.013 0.000 0.660 127 A CB 0.820 19.815 19.000 -0.008 0.000 1.283 127 A HN 2.314 nan 8.150 nan 0.000 0.430 128 G N -0.898 107.915 108.800 0.022 0.000 2.663 128 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 128 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 128 G C 0.786 175.707 174.900 0.034 0.000 1.246 128 G CA 0.410 45.527 45.100 0.030 0.000 0.795 128 G HN 2.286 nan 8.290 nan 0.000 0.627 129 S N -0.218 115.507 115.700 0.041 0.000 2.372 129 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 129 S C 2.638 177.270 174.600 0.052 0.000 1.044 129 S CA 2.465 60.690 58.200 0.042 0.000 1.050 129 S CB -0.833 62.413 63.200 0.075 0.000 0.901 129 S HN 2.320 nan 8.310 nan 0.000 0.447 130 G N 1.506 110.386 108.800 0.133 0.000 2.509 130 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 130 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 130 G C 1.638 176.646 174.900 0.181 0.000 1.124 130 G CA 1.051 46.307 45.100 0.260 0.000 0.776 130 G HN 0.803 nan 8.290 nan 0.000 0.547 131 S N 1.246 116.987 115.700 0.067 0.000 2.399 131 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 131 S C 2.464 177.124 174.600 0.100 0.000 1.022 131 S CA 2.143 60.364 58.200 0.035 0.000 0.983 131 S CB -1.181 62.014 63.200 -0.010 0.000 0.803 131 S HN 0.546 nan 8.310 nan 0.000 0.480 132 T N -0.181 114.377 114.554 0.007 0.000 2.737 132 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 132 T C 1.348 176.022 174.700 -0.044 0.000 1.040 132 T CA 1.355 63.429 62.100 -0.043 0.000 1.142 132 T CB -1.046 67.530 68.868 -0.487 0.000 0.861 132 T HN 0.411 nan 8.240 nan 0.000 0.456 133 F N 1.927 121.980 119.950 0.172 0.000 2.502 133 F HA 0.326 4.853 4.527 -0.000 0.000 0.298 133 F C 1.904 177.792 175.800 0.145 0.000 1.111 133 F CA -0.321 57.745 58.000 0.111 0.000 1.445 133 F CB -0.539 38.528 39.000 0.112 0.000 1.081 133 F HN 0.374 nan 8.300 nan 0.000 0.558 134 I N -5.150 115.596 120.570 0.293 0.000 3.927 134 I HA 0.171 4.341 4.170 -0.000 0.000 0.332 134 I C 1.242 177.480 176.117 0.203 0.000 1.485 134 I CA -0.182 61.260 61.300 0.237 0.000 1.131 134 I CB -0.759 37.326 38.000 0.141 0.000 1.092 134 I HN -0.103 nan 8.210 nan 0.000 0.410 135 Y N 2.639 123.026 120.300 0.145 0.000 2.114 135 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 135 Y C 2.722 178.719 175.900 0.163 0.000 1.143 135 Y CA 2.409 60.585 58.100 0.126 0.000 1.135 135 Y CB -0.520 37.969 38.460 0.048 0.000 0.980 135 Y HN 0.301 nan 8.280 nan 0.000 0.499 136 G N -1.290 107.698 108.800 0.313 0.000 2.459 136 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 136 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 136 G C 1.559 176.600 174.900 0.235 0.000 1.183 136 G CA 1.169 46.408 45.100 0.232 0.000 0.776 136 G HN 0.474 nan 8.290 nan 0.000 0.552 137 Y N 0.941 121.338 120.300 0.162 0.000 2.097 137 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 137 Y C 2.993 179.020 175.900 0.210 0.000 1.152 137 Y CA 1.808 60.005 58.100 0.162 0.000 1.136 137 Y CB -0.594 37.956 38.460 0.150 0.000 0.975 137 Y HN 0.263 nan 8.280 nan 0.000 0.498 138 C N -0.003 119.514 119.300 0.360 0.000 2.425 138 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 138 C C 2.456 177.636 174.990 0.316 0.000 1.280 138 C CA 1.423 60.684 59.018 0.405 0.000 1.744 138 C CB -1.249 26.736 27.740 0.408 0.000 1.989 138 C HN 0.684 nan 8.230 nan 0.000 0.491 139 D N 0.527 121.089 120.400 0.268 0.000 2.144 139 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 139 D C 2.223 178.595 176.300 0.120 0.000 0.978 139 D CA 1.116 55.258 54.000 0.237 0.000 0.833 139 D CB 0.007 40.930 40.800 0.206 0.000 0.961 139 D HN 0.277 nan 8.370 nan 0.000 0.470 140 K N -0.162 120.262 120.400 0.040 0.000 2.228 140 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 140 K C 1.011 177.531 176.600 -0.134 0.000 1.051 140 K CA 0.624 56.883 56.287 -0.046 0.000 0.960 140 K CB -0.059 32.402 32.500 -0.065 0.000 0.743 140 K HN 0.208 nan 8.250 nan 0.000 0.458 141 N N -0.494 118.095 118.700 -0.184 0.000 2.220 141 N HA 0.038 4.778 4.740 -0.000 0.000 0.195 141 N C -0.287 174.968 175.510 -0.424 0.000 1.123 141 N CA -0.248 52.648 53.050 -0.255 0.000 0.874 141 N CB 0.246 38.557 38.487 -0.292 0.000 0.995 141 N HN -0.007 nan 8.380 nan 0.000 0.498 142 F N 2.097 121.692 119.950 -0.592 0.000 2.427 142 F HA 0.393 4.920 4.527 -0.000 0.000 0.352 142 F C 0.007 175.501 175.800 -0.511 0.000 1.100 142 F CA -0.554 56.882 58.000 -0.940 0.000 1.191 142 F CB 0.487 38.871 39.000 -1.026 0.000 1.128 142 F HN -0.226 nan 8.300 nan 0.000 0.533 143 R N 4.385 123.953 120.500 -1.554 0.000 2.686 143 R HA 0.264 4.604 4.340 -0.000 0.000 0.283 143 R C -0.976 174.511 176.300 -1.355 0.000 0.978 143 R CA -1.047 54.389 56.100 -1.106 0.000 0.897 143 R CB 2.003 31.945 30.300 -0.597 0.000 1.192 143 R HN 0.671 nan 8.270 nan 0.000 0.457 144 E N 0.998 120.717 120.200 -0.801 0.000 2.390 144 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 144 E C -0.364 176.100 176.600 -0.227 0.000 1.076 144 E CA 0.178 56.340 56.400 -0.397 0.000 0.905 144 E CB 0.397 30.037 29.700 -0.100 0.000 0.984 144 E HN 0.573 nan 8.360 nan 0.000 0.427 145 N N 1.218 119.875 118.700 -0.071 0.000 2.776 145 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 145 N C -0.634 174.880 175.510 0.007 0.000 1.112 145 N CA -0.002 53.047 53.050 -0.001 0.000 0.733 145 N CB -0.977 37.496 38.487 -0.023 0.000 1.097 145 N HN 0.404 nan 8.380 nan 0.000 0.558 146 M N 0.381 119.967 119.600 -0.023 0.000 2.167 146 M HA 0.112 4.592 4.480 -0.000 0.000 0.300 146 M C 1.209 177.553 176.300 0.073 0.000 1.171 146 M CA 0.170 55.438 55.300 -0.054 0.000 1.171 146 M CB 0.377 32.880 32.600 -0.161 0.000 1.396 146 M HN 0.249 nan 8.290 nan 0.000 0.466 147 S N -0.103 115.583 115.700 -0.023 0.000 2.652 147 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 147 S C 0.746 175.185 174.600 -0.268 0.000 1.243 147 S CA -0.871 57.326 58.200 -0.006 0.000 0.999 147 S CB 1.428 64.615 63.200 -0.022 0.000 0.973 147 S HN 0.814 nan 8.310 nan 0.000 0.544 148 K N 1.226 121.447 120.400 -0.298 0.000 2.034 148 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 148 K C 1.708 178.086 176.600 -0.370 0.000 1.051 148 K CA 2.376 58.301 56.287 -0.604 0.000 0.931 148 K CB -0.553 31.835 32.500 -0.186 0.000 0.715 148 K HN 0.823 nan 8.250 nan 0.000 0.446 149 E N 0.555 120.646 120.200 -0.183 0.000 2.085 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 149 E C 2.028 178.565 176.600 -0.105 0.000 0.994 149 E CA 1.773 58.104 56.400 -0.115 0.000 0.801 149 E CB -0.075 29.586 29.700 -0.065 0.000 0.743 149 E HN 0.479 nan 8.360 nan 0.000 0.453 150 E N 0.290 120.416 120.200 -0.123 0.000 2.072 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 150 E C 2.142 178.700 176.600 -0.070 0.000 0.985 150 E CA 1.539 57.882 56.400 -0.094 0.000 0.801 150 E CB -0.118 29.513 29.700 -0.116 0.000 0.750 150 E HN 0.218 nan 8.360 nan 0.000 0.452 151 T N 0.998 115.450 114.554 -0.170 0.000 2.708 151 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 151 T C 2.126 176.821 174.700 -0.008 0.000 1.037 151 T CA 1.061 63.100 62.100 -0.102 0.000 1.146 151 T CB -0.288 68.345 68.868 -0.392 0.000 0.865 151 T HN -0.029 nan 8.240 nan 0.000 0.435 152 V N 2.058 121.910 119.914 -0.104 0.000 2.469 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 152 V C 2.326 178.442 176.094 0.037 0.000 1.064 152 V CA 1.758 64.032 62.300 -0.044 0.000 1.066 152 V CB -0.569 31.211 31.823 -0.071 0.000 0.667 152 V HN 0.436 nan 8.190 nan 0.000 0.461 153 D N -0.791 119.651 120.400 0.071 0.000 2.123 153 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 153 D C 1.860 178.329 176.300 0.281 0.000 0.976 153 D CA 1.092 55.195 54.000 0.172 0.000 0.831 153 D CB -0.275 40.589 40.800 0.106 0.000 0.974 153 D HN 0.441 nan 8.370 nan 0.000 0.469 154 F N 1.567 121.550 119.950 0.056 0.000 2.069 154 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 154 F C 2.156 178.042 175.800 0.144 0.000 1.113 154 F CA 1.155 59.209 58.000 0.090 0.000 1.214 154 F CB -0.551 38.462 39.000 0.022 0.000 0.978 154 F HN -0.133 nan 8.300 nan 0.000 0.474 155 I N 0.304 120.847 120.570 -0.045 0.000 2.226 155 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 155 I C 2.539 178.594 176.117 -0.104 0.000 1.100 155 I CA 1.750 62.952 61.300 -0.164 0.000 1.374 155 I CB -0.538 37.443 38.000 -0.032 0.000 1.057 155 I HN 0.126 nan 8.210 nan 0.000 0.413 156 K N 0.168 120.559 120.400 -0.016 0.000 2.063 156 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 156 K C 2.116 178.652 176.600 -0.108 0.000 1.048 156 K CA 1.775 58.033 56.287 -0.049 0.000 0.928 156 K CB -0.085 32.401 32.500 -0.024 0.000 0.713 156 K HN 0.324 nan 8.250 nan 0.000 0.442 157 H N -0.467 118.552 119.070 -0.084 0.000 2.307 157 H HA 0.023 4.579 4.556 -0.000 0.000 0.303 157 H C 2.268 177.438 175.328 -0.264 0.000 1.073 157 H CA 1.871 57.845 56.048 -0.123 0.000 1.338 157 H CB -0.228 29.542 29.762 0.013 0.000 1.389 157 H HN 0.137 nan 8.280 nan 0.000 0.503 158 S N 0.382 115.994 115.700 -0.147 0.000 2.359 158 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 158 S C 2.260 176.757 174.600 -0.172 0.000 1.039 158 S CA 1.410 59.468 58.200 -0.237 0.000 1.042 158 S CB -0.453 62.545 63.200 -0.335 0.000 0.915 158 S HN 0.254 nan 8.310 nan 0.000 0.439 159 L N 1.674 122.810 121.223 -0.145 0.000 2.093 159 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 159 L C 2.799 179.606 176.870 -0.105 0.000 1.085 159 L CA 1.389 56.171 54.840 -0.096 0.000 0.755 159 L CB -0.906 41.104 42.059 -0.082 0.000 0.904 159 L HN 0.466 nan 8.230 nan 0.000 0.435 160 S N -0.947 114.662 115.700 -0.151 0.000 2.400 160 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 160 S C 1.951 176.443 174.600 -0.180 0.000 1.025 160 S CA 0.924 59.018 58.200 -0.176 0.000 0.993 160 S CB -0.248 62.811 63.200 -0.234 0.000 0.808 160 S HN 0.402 nan 8.310 nan 0.000 0.478 161 Q N 1.284 120.984 119.800 -0.167 0.000 2.049 161 Q HA 0.170 4.510 4.340 -0.000 0.000 0.198 161 Q C 2.730 178.748 176.000 0.030 0.000 0.971 161 Q CA 1.544 57.286 55.803 -0.101 0.000 0.833 161 Q CB -1.033 27.643 28.738 -0.103 0.000 0.896 161 Q HN 0.697 nan 8.270 nan 0.000 0.434 162 A N 0.970 123.830 122.820 0.066 0.000 1.892 162 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 162 A C 2.176 179.816 177.584 0.094 0.000 1.188 162 A CA 1.539 53.679 52.037 0.173 0.000 0.631 162 A CB -0.827 18.245 19.000 0.119 0.000 0.822 162 A HN 0.328 nan 8.150 nan 0.000 0.447 163 I N -0.550 120.012 120.570 -0.014 0.000 2.361 163 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 163 I C 2.450 178.483 176.117 -0.141 0.000 1.133 163 I CA 1.784 63.049 61.300 -0.058 0.000 1.413 163 I CB -0.129 37.821 38.000 -0.084 0.000 1.073 163 I HN 0.381 nan 8.210 nan 0.000 0.424 164 K N 0.163 120.411 120.400 -0.254 0.000 2.097 164 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 164 K C 1.803 178.026 176.600 -0.629 0.000 1.049 164 K CA 1.703 57.681 56.287 -0.515 0.000 0.933 164 K CB -0.112 31.935 32.500 -0.754 0.000 0.717 164 K HN 0.336 nan 8.250 nan 0.000 0.442 165 W N 0.327 121.474 121.300 -0.256 0.000 2.735 165 W HA 0.121 4.781 4.660 -0.000 0.000 0.264 165 W C 0.122 176.360 176.519 -0.468 0.000 1.233 165 W CA -0.731 56.321 57.345 -0.487 0.000 1.408 165 W CB 0.301 29.217 29.460 -0.907 0.000 1.038 165 W HN 0.008 nan 8.180 nan 0.000 0.603 166 D N -0.334 120.073 120.400 0.011 0.000 2.317 166 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 166 D C 1.381 177.735 176.300 0.090 0.000 1.112 166 D CA 0.047 54.158 54.000 0.185 0.000 0.840 166 D CB 1.486 42.522 40.800 0.394 0.000 1.078 166 D HN 0.060 nan 8.370 nan 0.000 0.486 167 G N 2.045 110.892 108.800 0.078 0.000 2.598 167 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 167 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 167 G C 1.186 176.110 174.900 0.040 0.000 1.131 167 G CA 0.087 45.210 45.100 0.037 0.000 0.785 167 G HN 0.489 nan 8.290 nan 0.000 0.539 168 S N 0.079 115.822 115.700 0.070 0.000 2.603 168 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 168 S C 0.869 175.494 174.600 0.041 0.000 0.967 168 S CA -0.095 58.138 58.200 0.055 0.000 0.920 168 S CB 0.226 63.470 63.200 0.073 0.000 0.773 168 S HN 0.244 nan 8.310 nan 0.000 0.529 169 S N -0.030 115.695 115.700 0.042 0.000 2.600 169 S HA 0.881 5.351 4.470 -0.000 0.000 0.300 169 S C 0.287 174.883 174.600 -0.008 0.000 1.087 169 S CA -0.412 57.803 58.200 0.024 0.000 0.965 169 S CB 2.043 65.272 63.200 0.048 0.000 1.089 169 S HN 0.528 nan 8.310 nan 0.000 0.496 170 G N -0.668 108.119 108.800 -0.022 0.000 2.352 170 G HA2 0.540 4.500 3.960 -0.000 0.000 0.283 170 G HA3 0.540 4.500 3.960 -0.000 0.000 0.283 170 G C -0.031 174.843 174.900 -0.043 0.000 1.308 170 G CA 0.252 45.326 45.100 -0.043 0.000 0.892 170 G HN 1.723 nan 8.290 nan 0.000 0.504 171 G N -1.858 106.911 108.800 -0.051 0.000 2.509 171 G HA2 0.300 4.260 3.960 -0.000 0.000 0.256 171 G HA3 0.300 4.260 3.960 -0.000 0.000 0.256 171 G C 0.774 175.646 174.900 -0.046 0.000 1.152 171 G CA 1.587 46.660 45.100 -0.046 0.000 0.951 171 G HN 2.385 nan 8.290 nan 0.000 0.559 172 V N -0.892 119.001 119.914 -0.036 0.000 2.966 172 V HA 0.826 4.946 4.120 -0.000 0.000 0.317 172 V C 0.767 176.840 176.094 -0.034 0.000 1.070 172 V CA -1.068 61.210 62.300 -0.036 0.000 1.008 172 V CB 1.663 33.470 31.823 -0.027 0.000 1.070 172 V HN 0.917 nan 8.190 nan 0.000 0.457 173 I N 2.408 122.955 120.570 -0.039 0.000 2.330 173 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 173 I C 0.270 176.371 176.117 -0.027 0.000 1.001 173 I CA -0.422 60.856 61.300 -0.037 0.000 1.193 173 I CB 1.241 39.209 38.000 -0.053 0.000 1.345 173 I HN 0.672 nan 8.210 nan 0.000 0.461 174 R N 6.666 127.158 120.500 -0.015 0.000 2.540 174 R HA 0.771 5.111 4.340 -0.000 0.000 0.287 174 R C -0.740 175.550 176.300 -0.016 0.000 0.980 174 R CA -0.639 55.455 56.100 -0.009 0.000 0.966 174 R CB 2.170 32.478 30.300 0.014 0.000 1.106 174 R HN 0.537 nan 8.270 nan 0.000 0.480 175 M N 1.241 120.821 119.600 -0.034 0.000 2.593 175 M HA 0.480 4.960 4.480 -0.000 0.000 0.290 175 M C -1.356 174.880 176.300 -0.107 0.000 1.244 175 M CA -1.076 54.192 55.300 -0.052 0.000 0.857 175 M CB 2.959 35.530 32.600 -0.048 0.000 1.738 175 M HN 0.231 nan 8.290 nan 0.000 0.461 176 V N 2.212 122.034 119.914 -0.154 0.000 2.569 176 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 176 V C -0.903 175.056 176.094 -0.224 0.000 1.044 176 V CA -0.806 61.308 62.300 -0.311 0.000 0.874 176 V CB 2.103 33.550 31.823 -0.626 0.000 1.002 176 V HN 0.614 nan 8.190 nan 0.000 0.424 177 V N 6.200 126.003 119.914 -0.184 0.000 2.383 177 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 177 V C -0.510 175.520 176.094 -0.106 0.000 1.036 177 V CA -0.553 61.706 62.300 -0.068 0.000 0.889 177 V CB 1.425 33.235 31.823 -0.022 0.000 0.985 177 V HN 0.539 nan 8.190 nan 0.000 0.459 178 L N 6.042 127.240 121.223 -0.043 0.000 2.318 178 L HA 0.727 5.067 4.340 -0.000 0.000 0.277 178 L C 0.339 177.081 176.870 -0.214 0.000 1.008 178 L CA 0.365 55.162 54.840 -0.071 0.000 0.846 178 L CB 1.439 43.523 42.059 0.042 0.000 1.220 178 L HN 0.993 nan 8.230 nan 0.000 0.423 179 T N -1.168 113.107 114.554 -0.466 0.000 2.778 179 T HA 0.677 5.027 4.350 -0.000 0.000 0.293 179 T C 0.978 175.023 174.700 -1.093 0.000 1.144 179 T CA -0.109 61.396 62.100 -0.991 0.000 1.010 179 T CB 1.343 69.948 68.868 -0.438 0.000 1.325 179 T HN 0.275 nan 8.240 nan 0.000 0.515 180 A N 0.380 122.583 122.820 -1.027 0.000 2.019 180 A HA 0.438 4.758 4.320 -0.000 0.000 0.219 180 A C 1.661 179.161 177.584 -0.141 0.000 1.164 180 A CA 1.335 53.200 52.037 -0.287 0.000 0.644 180 A CB -1.510 17.495 19.000 0.009 0.000 0.805 180 A HN 1.412 nan 8.150 nan 0.000 0.449 184 V N 0.886 120.785 119.914 -0.025 0.000 2.588 184 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 184 V C -0.602 175.448 176.094 -0.073 0.000 1.042 184 V CA -0.561 61.702 62.300 -0.063 0.000 0.877 184 V CB 1.603 33.428 31.823 0.004 0.000 0.996 184 V HN 0.776 nan 8.190 nan 0.000 0.425 185 E N 3.930 124.059 120.200 -0.118 0.000 2.234 185 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 185 E C -0.974 175.549 176.600 -0.129 0.000 0.877 185 E CA -0.917 55.428 56.400 -0.091 0.000 0.758 185 E CB 1.593 31.255 29.700 -0.063 0.000 1.170 185 E HN 0.492 nan 8.360 nan 0.000 0.415 186 R N 4.087 124.533 120.500 -0.090 0.000 2.297 186 R HA 0.498 4.838 4.340 -0.000 0.000 0.308 186 R C -0.371 175.896 176.300 -0.056 0.000 1.029 186 R CA -0.293 55.757 56.100 -0.084 0.000 0.929 186 R CB 0.723 31.004 30.300 -0.032 0.000 1.046 186 R HN 0.560 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.188 121.223 -0.058 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502