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 3hye_1_2 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 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 S N 2.425 118.150 115.700 0.042 0.000 2.733 2 S HA 0.772 5.242 4.470 0.000 0.000 0.294 2 S C -0.582 174.031 174.600 0.022 0.000 1.149 2 S CA -0.811 57.413 58.200 0.039 0.000 1.034 2 S CB 0.459 63.686 63.200 0.045 0.000 1.015 2 S HN 0.746 nan 8.310 nan 0.000 0.486 3 I N 0.776 121.357 120.570 0.018 0.000 2.769 3 I HA 0.846 5.016 4.170 0.000 0.000 0.298 3 I C -0.932 175.191 176.117 0.009 0.000 1.128 3 I CA -1.270 60.040 61.300 0.017 0.000 1.031 3 I CB 2.211 40.226 38.000 0.025 0.000 1.235 3 I HN 0.719 nan 8.210 nan 0.000 0.423 4 M N 3.381 122.992 119.600 0.019 0.000 2.603 4 M HA 0.920 5.400 4.480 0.000 0.000 0.275 4 M C -1.977 174.361 176.300 0.063 0.000 1.226 4 M CA -0.656 54.665 55.300 0.034 0.000 0.870 4 M CB 2.326 34.944 32.600 0.031 0.000 1.716 4 M HN 0.817 nan 8.290 nan 0.000 0.482 5 A N 1.661 124.537 122.820 0.092 0.000 2.374 5 A HA 0.849 5.169 4.320 0.000 0.000 0.305 5 A C -1.359 176.335 177.584 0.184 0.000 1.053 5 A CA -0.747 51.361 52.037 0.117 0.000 0.726 5 A CB 1.902 20.957 19.000 0.091 0.000 1.229 5 A HN 0.781 nan 8.150 nan 0.000 0.431 6 V N 2.058 122.111 119.914 0.232 0.000 2.525 6 V HA 0.581 4.701 4.120 0.000 0.000 0.299 6 V C 0.417 176.731 176.094 0.368 0.000 1.034 6 V CA -0.311 62.184 62.300 0.324 0.000 0.863 6 V CB 1.681 33.746 31.823 0.404 0.000 0.999 6 V HN 1.095 nan 8.190 nan 0.000 0.423 7 T N 2.397 117.160 114.554 0.349 0.000 2.910 7 T HA 0.800 5.150 4.350 0.000 0.000 0.293 7 T C -0.557 174.411 174.700 0.446 0.000 1.015 7 T CA -0.253 62.043 62.100 0.326 0.000 1.094 7 T CB 1.116 70.100 68.868 0.193 0.000 0.968 7 T HN 0.791 nan 8.240 nan 0.000 0.521 8 F N -1.041 118.985 119.950 0.127 0.000 2.869 8 F HA 0.604 5.131 4.527 0.000 0.000 0.325 8 F C -0.086 175.747 175.800 0.056 0.000 1.184 8 F CA -1.925 56.119 58.000 0.073 0.000 0.951 8 F CB 1.331 40.360 39.000 0.048 0.000 1.421 8 F HN 0.638 nan 8.300 nan 0.000 0.501 9 K N 2.376 122.823 120.400 0.078 0.000 2.264 9 K HA -0.135 4.185 4.320 0.000 0.000 0.262 9 K C 0.813 177.246 176.600 -0.278 0.000 1.247 9 K CA 0.091 56.346 56.287 -0.054 0.000 1.248 9 K CB 0.196 32.747 32.500 0.085 0.000 0.825 9 K HN 0.658 nan 8.250 nan 0.000 0.468 10 K N 3.448 123.776 120.400 -0.120 0.000 3.060 10 K HA -0.154 4.166 4.320 0.000 0.000 0.226 10 K C 0.233 176.779 176.600 -0.089 0.000 0.756 10 K CA 1.041 57.284 56.287 -0.074 0.000 0.933 10 K CB -0.701 31.771 32.500 -0.046 0.000 0.792 10 K HN 0.782 nan 8.250 nan 0.000 0.441 11 G N -1.257 106.939 108.800 -1.006 0.000 3.244 11 G HA2 0.419 4.380 3.960 0.000 0.000 0.197 11 G HA3 0.419 4.380 3.960 0.000 0.000 0.197 11 G C -0.911 173.817 174.900 -0.286 0.000 1.531 11 G CA 0.010 44.880 45.100 -0.383 0.000 0.747 11 G HN 0.161 nan 8.290 nan 0.000 0.763 12 V N 0.178 120.138 119.914 0.076 0.000 3.077 12 V HA 0.598 4.718 4.120 0.000 0.000 0.299 12 V C -1.655 174.662 176.094 0.373 0.000 1.276 12 V CA -0.810 61.690 62.300 0.333 0.000 0.993 12 V CB 2.054 34.006 31.823 0.215 0.000 1.076 12 V HN 0.514 nan 8.190 nan 0.000 0.434 13 I N 5.660 126.421 120.570 0.319 0.000 2.509 13 I HA 0.509 4.679 4.170 0.000 0.000 0.293 13 I C -1.243 174.931 176.117 0.095 0.000 1.020 13 I CA -0.802 60.584 61.300 0.144 0.000 1.088 13 I CB 1.902 39.934 38.000 0.053 0.000 1.267 13 I HN 0.360 nan 8.210 nan 0.000 0.430 14 L N 4.325 125.565 121.223 0.029 0.000 2.325 14 L HA 0.838 5.178 4.340 0.000 0.000 0.278 14 L C 0.395 177.272 176.870 0.013 0.000 1.023 14 L CA 0.016 54.878 54.840 0.036 0.000 0.811 14 L CB 1.823 43.907 42.059 0.040 0.000 1.249 14 L HN 0.739 nan 8.230 nan 0.000 0.431 15 G N 0.763 109.577 108.800 0.024 0.000 2.659 15 G HA2 0.896 4.856 3.960 0.000 0.000 0.296 15 G HA3 0.896 4.856 3.960 0.000 0.000 0.296 15 G C -1.917 172.992 174.900 0.014 0.000 1.369 15 G CA -0.186 44.917 45.100 0.006 0.000 0.937 15 G HN 0.848 nan 8.290 nan 0.000 0.485 16 A N 0.868 123.693 122.820 0.009 0.000 2.608 16 A HA 0.689 5.009 4.320 0.000 0.000 0.292 16 A C -1.257 176.330 177.584 0.005 0.000 1.066 16 A CA -0.639 51.407 52.037 0.015 0.000 0.676 16 A CB 1.425 20.446 19.000 0.036 0.000 1.277 16 A HN 0.959 nan 8.150 nan 0.000 0.413 17 D N 0.588 120.991 120.400 0.005 0.000 2.255 17 D HA 0.614 5.254 4.640 0.000 0.000 0.249 17 D C 0.823 177.125 176.300 0.003 0.000 1.078 17 D CA 0.286 54.284 54.000 -0.004 0.000 0.896 17 D CB 1.590 42.388 40.800 -0.003 0.000 1.194 17 D HN 0.879 nan 8.370 nan 0.000 0.429 18 L N -0.146 120.999 121.223 -0.130 0.000 2.047 18 L HA -0.149 4.191 4.340 0.000 0.000 0.499 18 L C 0.421 177.268 176.870 -0.038 0.000 0.951 18 L CA 0.460 55.218 54.840 -0.137 0.000 3.296 18 L CB -1.043 40.762 42.059 -0.422 0.000 0.773 18 L HN 0.855 nan 8.230 nan 0.000 0.799 19 R N 0.522 121.014 120.500 -0.013 0.000 8.029 19 R HA 0.181 4.521 4.340 0.000 0.000 0.243 19 R C -1.364 174.927 176.300 -0.016 0.000 0.840 19 R CA 0.591 56.676 56.100 -0.025 0.000 1.956 19 R CB -0.232 30.049 30.300 -0.031 0.000 1.141 19 R HN 0.415 nan 8.270 nan 0.000 0.963 20 T N 1.030 115.567 114.554 -0.029 0.000 2.812 20 T HA 0.681 5.031 4.350 0.000 0.000 0.282 20 T C -0.170 174.509 174.700 -0.034 0.000 0.990 20 T CA -0.008 62.084 62.100 -0.014 0.000 0.960 20 T CB 1.782 70.650 68.868 -0.001 0.000 0.948 20 T HN 0.676 nan 8.240 nan 0.000 0.438 21 T N -0.595 113.953 114.554 -0.010 0.000 2.908 21 T HA 0.746 5.096 4.350 0.000 0.000 0.290 21 T C -0.168 174.554 174.700 0.038 0.000 1.034 21 T CA -0.883 61.213 62.100 -0.006 0.000 1.010 21 T CB 1.652 70.521 68.868 0.002 0.000 1.068 21 T HN 0.883 nan 8.240 nan 0.000 0.481 22 T N -0.539 114.061 114.554 0.077 0.000 3.150 22 T HA 0.672 5.022 4.350 0.000 0.000 0.383 22 T C 0.946 175.712 174.700 0.109 0.000 1.313 22 T CA -0.096 62.063 62.100 0.098 0.000 1.235 22 T CB 0.181 69.127 68.868 0.130 0.000 1.088 22 T HN 1.799 nan 8.240 nan 0.000 0.556 23 G N 2.799 111.645 108.800 0.077 0.000 2.509 23 G HA2 -0.059 3.901 3.960 0.000 0.000 0.256 23 G HA3 -0.059 3.901 3.960 0.000 0.000 0.256 23 G C 1.013 175.959 174.900 0.076 0.000 1.152 23 G CA 0.028 45.172 45.100 0.073 0.000 0.951 23 G HN 1.527 nan 8.290 nan 0.000 0.559 24 A N -1.061 121.814 122.820 0.091 0.000 2.178 24 A HA 0.539 4.859 4.320 0.000 0.000 0.211 24 A C 0.916 178.570 177.584 0.116 0.000 1.157 24 A CA 1.483 53.570 52.037 0.084 0.000 0.780 24 A CB -0.091 18.954 19.000 0.075 0.000 0.828 24 A HN 1.516 nan 8.150 nan 0.000 0.476 25 Y N 0.453 120.760 120.300 0.012 0.000 2.319 25 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 25 Y C -0.097 175.809 175.900 0.011 0.000 1.133 25 Y CA -1.187 56.918 58.100 0.009 0.000 1.265 25 Y CB 0.368 38.833 38.460 0.009 0.000 1.218 25 Y HN 0.127 nan 8.280 nan 0.000 0.508 26 I N 7.445 127.587 120.570 -0.713 0.000 2.281 26 I HA 0.184 4.354 4.170 0.000 0.000 0.293 26 I C 1.037 176.640 176.117 -0.858 0.000 1.085 26 I CA 0.007 60.976 61.300 -0.552 0.000 1.257 26 I CB 0.834 38.624 38.000 -0.351 0.000 1.430 26 I HN 0.905 nan 8.210 nan 0.000 0.489 27 A N 5.406 127.967 122.820 -0.431 0.000 1.969 27 A HA -0.091 4.229 4.320 0.000 0.000 0.218 27 A C 1.012 178.533 177.584 -0.105 0.000 1.169 27 A CA 1.383 53.326 52.037 -0.157 0.000 0.635 27 A CB -0.130 18.897 19.000 0.045 0.000 0.810 27 A HN 0.682 nan 8.150 nan 0.000 0.445 28 N N -1.350 117.282 118.700 -0.114 0.000 2.425 28 N HA 0.210 4.950 4.740 0.000 0.000 0.289 28 N C 0.099 175.563 175.510 -0.076 0.000 1.074 28 N CA -0.426 52.585 53.050 -0.065 0.000 0.905 28 N CB 1.315 39.790 38.487 -0.020 0.000 1.586 28 N HN 0.338 nan 8.380 nan 0.000 0.490 29 R N 1.283 121.742 120.500 -0.069 0.000 2.397 29 R HA 0.215 4.555 4.340 0.000 0.000 0.241 29 R C 0.288 176.567 176.300 -0.035 0.000 0.914 29 R CA 0.237 56.300 56.100 -0.061 0.000 1.071 29 R CB -0.074 30.183 30.300 -0.071 0.000 1.116 29 R HN 0.181 nan 8.270 nan 0.000 0.524 30 V N -1.621 118.280 119.914 -0.021 0.000 2.838 30 V HA 0.318 4.438 4.120 0.000 0.000 0.363 30 V C -0.228 175.869 176.094 0.005 0.000 1.324 30 V CA -0.722 61.573 62.300 -0.008 0.000 1.220 30 V CB 0.301 32.121 31.823 -0.004 0.000 1.328 30 V HN 0.027 nan 8.190 nan 0.000 0.595 31 T N 1.841 116.397 114.554 0.004 0.000 2.932 31 T HA 0.220 4.570 4.350 0.000 0.000 0.312 31 T C -0.217 174.502 174.700 0.032 0.000 1.071 31 T CA 0.770 62.881 62.100 0.017 0.000 1.128 31 T CB 1.053 69.930 68.868 0.015 0.000 0.984 31 T HN 0.634 nan 8.240 nan 0.000 0.549 32 D N 1.180 121.608 120.400 0.046 0.000 2.472 32 D HA 0.226 4.866 4.640 0.000 0.000 0.234 32 D C 0.539 176.888 176.300 0.082 0.000 1.088 32 D CA -0.589 53.452 54.000 0.069 0.000 0.882 32 D CB 0.569 41.420 40.800 0.085 0.000 1.037 32 D HN 0.368 nan 8.370 nan 0.000 0.520 33 K N 2.417 122.865 120.400 0.080 0.000 2.444 33 K HA 0.182 4.502 4.320 0.000 0.000 0.193 33 K C 0.241 176.914 176.600 0.121 0.000 1.024 33 K CA 0.136 56.474 56.287 0.084 0.000 1.077 33 K CB 0.473 33.011 32.500 0.063 0.000 0.833 33 K HN 0.351 nan 8.250 nan 0.000 0.517 34 L N 1.787 123.110 121.223 0.167 0.000 2.262 34 L HA 0.234 4.574 4.340 0.000 0.000 0.288 34 L C -0.377 176.708 176.870 0.359 0.000 1.035 34 L CA -0.375 54.631 54.840 0.277 0.000 0.820 34 L CB 1.367 43.588 42.059 0.270 0.000 1.204 34 L HN -0.087 nan 8.230 nan 0.000 0.424 35 T N 2.815 117.539 114.554 0.283 0.000 2.829 35 T HA 0.354 4.704 4.350 0.000 0.000 0.280 35 T C -0.134 174.451 174.700 -0.193 0.000 0.999 35 T CA -0.620 61.519 62.100 0.066 0.000 0.983 35 T CB 2.046 70.956 68.868 0.070 0.000 0.968 35 T HN 0.407 nan 8.240 nan 0.000 0.446 36 R N 2.513 122.555 120.500 -0.762 0.000 2.265 36 R HA 0.388 4.728 4.340 0.000 0.000 0.314 36 R C 0.699 176.711 176.300 -0.480 0.000 1.053 36 R CA -0.153 55.197 56.100 -1.251 0.000 0.931 36 R CB 0.623 29.942 30.300 -1.636 0.000 1.024 36 R HN 0.600 nan 8.270 nan 0.000 0.457 37 V N 0.272 120.030 119.914 -0.260 0.000 3.556 37 V HA 0.345 4.465 4.120 0.000 0.000 0.287 37 V C -0.205 175.921 176.094 0.054 0.000 1.422 37 V CA -0.002 62.274 62.300 -0.040 0.000 1.038 37 V CB -0.297 31.584 31.823 0.097 0.000 0.850 37 V HN 0.842 nan 8.190 nan 0.000 0.437 38 H N -1.035 117.964 119.070 -0.119 0.000 2.987 38 H HA 0.319 4.875 4.556 0.000 0.000 0.316 38 H C 0.194 175.540 175.328 0.030 0.000 1.380 38 H CA -0.080 55.953 56.048 -0.025 0.000 1.160 38 H CB 1.367 31.149 29.762 0.033 0.000 1.865 38 H HN -0.086 nan 8.280 nan 0.000 0.521 39 D N 1.460 121.661 120.400 -0.332 0.000 2.154 39 D HA -0.171 4.469 4.640 0.000 0.000 0.190 39 D C 0.229 176.715 176.300 0.310 0.000 1.003 39 D CA 1.698 55.688 54.000 -0.017 0.000 0.849 39 D CB 0.215 40.959 40.800 -0.092 0.000 0.942 39 D HN 0.379 nan 8.370 nan 0.000 0.446 40 K N -0.372 120.247 120.400 0.366 0.000 2.758 40 K HA 0.362 4.682 4.320 0.000 0.000 0.208 40 K C -0.375 176.505 176.600 0.467 0.000 1.091 40 K CA -0.086 56.463 56.287 0.437 0.000 1.059 40 K CB 1.129 33.848 32.500 0.365 0.000 0.801 40 K HN 0.063 nan 8.250 nan 0.000 0.470 41 I N 0.906 121.788 120.570 0.519 0.000 2.468 41 I HA 0.340 4.510 4.170 0.000 0.000 0.284 41 I C -1.097 175.296 176.117 0.461 0.000 1.038 41 I CA -0.809 60.746 61.300 0.424 0.000 1.083 41 I CB 0.874 39.038 38.000 0.273 0.000 1.223 41 I HN -0.004 nan 8.210 nan 0.000 0.443 42 W N 5.707 127.100 121.300 0.155 0.000 2.869 42 W HA 0.748 5.408 4.660 0.000 0.000 0.345 42 W C -0.217 176.364 176.519 0.104 0.000 1.191 42 W CA -0.745 56.683 57.345 0.138 0.000 1.104 42 W CB 1.347 30.873 29.460 0.111 0.000 1.471 42 W HN 0.557 nan 8.180 nan 0.000 0.612 43 C N -0.774 118.720 119.300 0.324 0.000 3.090 43 C HA 0.855 5.315 4.460 0.000 0.000 0.305 43 C C -0.788 174.279 174.990 0.129 0.000 1.292 43 C CA -1.088 57.996 59.018 0.111 0.000 1.482 43 C CB 0.810 28.504 27.740 -0.076 0.000 1.897 43 C HN 0.629 nan 8.230 nan 0.000 0.469 44 C N 2.132 121.459 119.300 0.044 0.000 2.351 44 C HA 0.745 5.205 4.460 0.000 0.000 0.326 44 C C 0.293 175.297 174.990 0.025 0.000 1.272 44 C CA -0.314 58.738 59.018 0.057 0.000 1.650 44 C CB 0.226 27.992 27.740 0.044 0.000 2.257 44 C HN 0.943 nan 8.230 nan 0.000 0.505 45 R N 2.076 122.607 120.500 0.051 0.000 2.393 45 R HA 0.691 5.031 4.340 0.000 0.000 0.310 45 R C -0.303 176.023 176.300 0.044 0.000 0.968 45 R CA 0.038 56.167 56.100 0.049 0.000 0.867 45 R CB 1.796 32.139 30.300 0.073 0.000 1.124 45 R HN 0.901 nan 8.270 nan 0.000 0.450 46 S N 0.657 116.380 115.700 0.039 0.000 2.588 46 S HA 0.869 5.339 4.470 0.000 0.000 0.275 46 S C 0.186 174.811 174.600 0.041 0.000 1.130 46 S CA -0.054 58.169 58.200 0.038 0.000 0.855 46 S CB 2.378 65.597 63.200 0.032 0.000 1.116 46 S HN 0.930 nan 8.310 nan 0.000 0.472 47 G N 1.523 110.347 108.800 0.039 0.000 2.601 47 G HA2 -0.027 3.933 3.960 0.000 0.000 0.224 47 G HA3 -0.027 3.933 3.960 0.000 0.000 0.224 47 G C 0.026 174.950 174.900 0.041 0.000 1.171 47 G CA -0.102 45.022 45.100 0.040 0.000 1.009 47 G HN 2.020 nan 8.290 nan 0.000 0.589 48 S N 1.316 117.041 115.700 0.042 0.000 2.505 48 S HA 0.578 5.048 4.470 0.000 0.000 0.276 48 S C 1.612 176.240 174.600 0.046 0.000 1.274 48 S CA 0.646 58.871 58.200 0.041 0.000 1.053 48 S CB 1.042 64.266 63.200 0.039 0.000 0.919 48 S HN 2.045 nan 8.310 nan 0.000 0.490 49 A N 5.550 128.395 122.820 0.042 0.000 1.898 49 A HA 0.166 4.486 4.320 0.000 0.000 0.216 49 A C 2.371 179.981 177.584 0.044 0.000 1.181 49 A CA 1.594 53.657 52.037 0.044 0.000 0.620 49 A CB -1.357 17.667 19.000 0.039 0.000 0.819 49 A HN 1.204 nan 8.150 nan 0.000 0.442 50 A N 0.150 122.993 122.820 0.038 0.000 1.877 50 A HA -0.176 4.144 4.320 0.000 0.000 0.216 50 A C 1.794 179.401 177.584 0.039 0.000 1.186 50 A CA 1.905 53.963 52.037 0.035 0.000 0.620 50 A CB -0.599 18.419 19.000 0.029 0.000 0.822 50 A HN 0.452 nan 8.150 nan 0.000 0.443 51 D N -0.274 120.152 120.400 0.043 0.000 2.097 51 D HA -0.131 4.509 4.640 0.000 0.000 0.195 51 D C 2.374 178.715 176.300 0.070 0.000 0.989 51 D CA 2.318 56.349 54.000 0.051 0.000 0.827 51 D CB -0.846 39.985 40.800 0.050 0.000 0.966 51 D HN 0.613 nan 8.370 nan 0.000 0.456 52 T N -1.263 113.338 114.554 0.079 0.000 2.833 52 T HA -0.159 4.191 4.350 0.000 0.000 0.269 52 T C 1.925 176.691 174.700 0.110 0.000 1.054 52 T CA 1.080 63.246 62.100 0.109 0.000 1.135 52 T CB -0.271 68.656 68.868 0.100 0.000 0.869 52 T HN 0.157 nan 8.240 nan 0.000 0.466 53 Q N 0.983 120.828 119.800 0.076 0.000 2.016 53 Q HA 0.096 4.436 4.340 0.000 0.000 0.200 53 Q C 2.912 178.943 176.000 0.051 0.000 0.978 53 Q CA 1.434 57.274 55.803 0.062 0.000 0.833 53 Q CB -0.503 28.261 28.738 0.043 0.000 0.895 53 Q HN 0.708 nan 8.270 nan 0.000 0.427 54 A N 1.127 123.972 122.820 0.042 0.000 1.908 54 A HA -0.203 4.117 4.320 0.000 0.000 0.218 54 A C 2.034 179.636 177.584 0.030 0.000 1.181 54 A CA 1.265 53.318 52.037 0.027 0.000 0.627 54 A CB -0.732 18.281 19.000 0.022 0.000 0.818 54 A HN 0.306 nan 8.150 nan 0.000 0.445 55 I N -0.444 120.159 120.570 0.055 0.000 2.142 55 I HA -0.285 3.885 4.170 0.000 0.000 0.240 55 I C 3.059 179.167 176.117 -0.016 0.000 1.078 55 I CA 1.323 62.652 61.300 0.047 0.000 1.343 55 I CB -0.962 37.124 38.000 0.144 0.000 1.046 55 I HN 0.390 nan 8.210 nan 0.000 0.405 56 A N 0.975 123.844 122.820 0.081 0.000 1.892 56 A HA -0.277 4.043 4.320 0.000 0.000 0.218 56 A C 1.937 179.512 177.584 -0.015 0.000 1.188 56 A CA 2.371 54.447 52.037 0.064 0.000 0.631 56 A CB -0.791 18.304 19.000 0.160 0.000 0.822 56 A HN 0.385 nan 8.150 nan 0.000 0.447 57 D N -0.025 120.381 120.400 0.010 0.000 2.133 57 D HA -0.155 4.485 4.640 0.000 0.000 0.195 57 D C 1.809 178.124 176.300 0.026 0.000 0.997 57 D CA 1.355 55.360 54.000 0.009 0.000 0.840 57 D CB -0.374 40.428 40.800 0.003 0.000 0.947 57 D HN 0.546 nan 8.370 nan 0.000 0.452 58 I N 0.216 120.797 120.570 0.018 0.000 2.315 58 I HA -0.191 3.979 4.170 0.000 0.000 0.248 58 I C 2.289 178.484 176.117 0.130 0.000 1.117 58 I CA 0.443 61.797 61.300 0.091 0.000 1.404 58 I CB -0.080 37.968 38.000 0.081 0.000 1.071 58 I HN -0.088 nan 8.210 nan 0.000 0.419 59 V N 0.664 120.525 119.914 -0.087 0.000 2.295 59 V HA -0.339 3.781 4.120 0.000 0.000 0.246 59 V C 2.501 178.557 176.094 -0.065 0.000 1.049 59 V CA 2.127 64.295 62.300 -0.221 0.000 1.024 59 V CB -0.772 30.581 31.823 -0.783 0.000 0.648 59 V HN 0.507 nan 8.190 nan 0.000 0.447 60 Q N -0.720 119.058 119.800 -0.036 0.000 2.061 60 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 60 Q C 2.262 178.290 176.000 0.047 0.000 0.984 60 Q CA 2.559 58.370 55.803 0.012 0.000 0.846 60 Q CB -0.423 28.319 28.738 0.006 0.000 0.902 60 Q HN 0.766 nan 8.270 nan 0.000 0.421 61 Y N 0.257 120.533 120.300 -0.040 0.000 2.128 61 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 61 Y C 2.153 178.008 175.900 -0.074 0.000 1.154 61 Y CA 2.276 60.335 58.100 -0.070 0.000 1.149 61 Y CB -0.575 37.816 38.460 -0.115 0.000 0.976 61 Y HN 0.295 nan 8.280 nan 0.000 0.505 62 H N 0.169 119.091 119.070 -0.246 0.000 2.353 62 H HA -0.127 4.429 4.556 0.000 0.000 0.300 62 H C 2.309 177.534 175.328 -0.172 0.000 1.090 62 H CA 2.106 57.983 56.048 -0.285 0.000 1.327 62 H CB -0.282 29.414 29.762 -0.110 0.000 1.383 62 H HN 0.397 nan 8.280 nan 0.000 0.508 63 L N 0.331 121.559 121.223 0.009 0.000 2.291 63 L HA -0.104 4.236 4.340 0.000 0.000 0.214 63 L C 2.486 179.393 176.870 0.062 0.000 1.120 63 L CA 0.819 55.660 54.840 0.002 0.000 0.799 63 L CB -0.249 41.778 42.059 -0.053 0.000 0.925 63 L HN 0.290 nan 8.230 nan 0.000 0.446 64 E N 0.662 120.863 120.200 0.001 0.000 2.072 64 E HA -0.231 4.119 4.350 0.000 0.000 0.190 64 E C 2.177 178.736 176.600 -0.068 0.000 0.982 64 E CA 0.749 57.152 56.400 0.006 0.000 0.803 64 E CB 0.100 29.784 29.700 -0.027 0.000 0.755 64 E HN 0.240 nan 8.360 nan 0.000 0.453 65 L N 0.408 121.507 121.223 -0.207 0.000 2.141 65 L HA -0.106 4.234 4.340 0.000 0.000 0.209 65 L C 2.016 178.788 176.870 -0.163 0.000 1.094 65 L CA 1.574 56.272 54.840 -0.236 0.000 0.763 65 L CB -0.750 41.063 42.059 -0.410 0.000 0.908 65 L HN 0.277 nan 8.230 nan 0.000 0.437 66 Y N -0.117 120.091 120.300 -0.154 0.000 2.114 66 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 66 Y C 2.408 178.234 175.900 -0.123 0.000 1.143 66 Y CA 2.458 60.519 58.100 -0.063 0.000 1.135 66 Y CB -0.488 37.995 38.460 0.038 0.000 0.980 66 Y HN 0.170 nan 8.280 nan 0.000 0.499 67 T N -0.455 114.199 114.554 0.167 0.000 2.684 67 T HA -0.226 4.124 4.350 0.000 0.000 0.267 67 T C 2.045 176.709 174.700 -0.059 0.000 1.036 67 T CA 1.803 63.972 62.100 0.115 0.000 1.148 67 T CB -0.584 68.410 68.868 0.210 0.000 0.863 67 T HN 0.345 nan 8.240 nan 0.000 0.436 68 S N 1.258 116.892 115.700 -0.109 0.000 2.402 68 S HA -0.165 4.305 4.470 0.000 0.000 0.233 68 S C 2.167 176.611 174.600 -0.260 0.000 1.030 68 S CA 1.267 59.377 58.200 -0.150 0.000 1.003 68 S CB -0.257 62.855 63.200 -0.145 0.000 0.813 68 S HN 0.608 nan 8.310 nan 0.000 0.477 69 Q N -1.488 118.013 119.800 -0.499 0.000 2.287 69 Q HA 0.185 4.525 4.340 0.000 0.000 0.201 69 Q C -0.056 175.524 176.000 -0.701 0.000 0.946 69 Q CA 0.511 55.863 55.803 -0.752 0.000 0.868 69 Q CB 0.258 28.192 28.738 -1.341 0.000 0.967 69 Q HN 0.570 nan 8.270 nan 0.000 0.516 73 T N 3.157 117.827 114.554 0.192 0.000 2.905 73 T HA 0.359 4.709 4.350 0.000 0.000 0.299 73 T C -1.812 172.971 174.700 0.138 0.000 1.024 73 T CA 0.315 62.513 62.100 0.163 0.000 1.151 73 T CB 0.734 69.704 68.868 0.171 0.000 0.987 73 T HN 0.481 nan 8.240 nan 0.000 0.535 74 P HA 0.279 nan 4.420 nan 0.000 0.286 74 P C -0.375 176.798 177.300 -0.211 0.000 1.261 74 P CA -0.711 62.201 63.100 -0.313 0.000 0.821 74 P CB 0.914 32.128 31.700 -0.810 0.000 1.013 75 S N 0.720 116.314 115.700 -0.176 0.000 2.592 75 S HA 0.096 4.566 4.470 0.000 0.000 0.271 75 S C 1.296 175.823 174.600 -0.122 0.000 1.326 75 S CA -0.091 58.047 58.200 -0.103 0.000 1.024 75 S CB -0.175 62.981 63.200 -0.072 0.000 0.921 75 S HN 0.454 nan 8.310 nan 0.000 0.527 76 T N 1.094 115.624 114.554 -0.039 0.000 2.803 76 T HA -0.133 4.217 4.350 0.000 0.000 0.269 76 T C 1.582 176.178 174.700 -0.173 0.000 1.052 76 T CA 1.778 63.877 62.100 -0.001 0.000 1.136 76 T CB -0.449 68.513 68.868 0.157 0.000 0.864 76 T HN 0.842 nan 8.240 nan 0.000 0.467 77 E N 0.291 120.367 120.200 -0.206 0.000 2.072 77 E HA -0.136 4.214 4.350 0.000 0.000 0.191 77 E C 2.162 178.542 176.600 -0.368 0.000 0.985 77 E CA 1.175 57.301 56.400 -0.457 0.000 0.801 77 E CB -0.026 29.570 29.700 -0.173 0.000 0.750 77 E HN 0.337 nan 8.360 nan 0.000 0.452 78 T N 0.357 114.754 114.554 -0.261 0.000 2.788 78 T HA -0.110 4.240 4.350 0.000 0.000 0.268 78 T C 1.739 176.282 174.700 -0.262 0.000 1.044 78 T CA 1.161 63.098 62.100 -0.271 0.000 1.139 78 T CB -0.200 68.449 68.868 -0.366 0.000 0.867 78 T HN 0.320 nan 8.240 nan 0.000 0.454 79 A N 1.361 124.044 122.820 -0.227 0.000 1.902 79 A HA 0.158 4.479 4.320 0.000 0.000 0.217 79 A C 2.613 180.213 177.584 0.028 0.000 1.181 79 A CA 1.796 53.772 52.037 -0.101 0.000 0.623 79 A CB -1.063 17.934 19.000 -0.005 0.000 0.818 79 A HN 0.500 nan 8.150 nan 0.000 0.443 80 A N -0.990 121.762 122.820 -0.113 0.000 2.019 80 A HA -0.069 4.251 4.320 0.000 0.000 0.219 80 A C 2.416 179.952 177.584 -0.079 0.000 1.164 80 A CA 2.048 54.012 52.037 -0.120 0.000 0.644 80 A CB -0.730 17.928 19.000 -0.570 0.000 0.805 80 A HN 0.528 nan 8.150 nan 0.000 0.449 81 S N -0.830 114.775 115.700 -0.157 0.000 2.387 81 S HA -0.080 4.390 4.470 0.000 0.000 0.226 81 S C 1.859 176.407 174.600 -0.087 0.000 1.026 81 S CA 1.361 59.485 58.200 -0.126 0.000 0.972 81 S CB -0.340 62.768 63.200 -0.155 0.000 0.814 81 S HN 0.289 nan 8.310 nan 0.000 0.477 82 V N 1.145 120.991 119.914 -0.114 0.000 2.427 82 V HA -0.069 4.051 4.120 0.000 0.000 0.248 82 V C 2.013 178.032 176.094 -0.125 0.000 1.051 82 V CA 1.647 63.837 62.300 -0.182 0.000 1.048 82 V CB -0.826 30.834 31.823 -0.271 0.000 0.666 82 V HN 0.460 nan 8.190 nan 0.000 0.456 83 F N 0.620 120.522 119.950 -0.080 0.000 2.102 83 F HA -0.158 4.369 4.527 0.000 0.000 0.298 83 F C 2.511 178.299 175.800 -0.018 0.000 1.105 83 F CA 2.056 60.037 58.000 -0.032 0.000 1.239 83 F CB -0.422 38.565 39.000 -0.021 0.000 0.991 83 F HN -0.009 nan 8.300 nan 0.000 0.474 84 K N 0.585 121.087 120.400 0.171 0.000 2.020 84 K HA -0.276 4.044 4.320 0.000 0.000 0.212 84 K C 2.099 178.757 176.600 0.098 0.000 1.050 84 K CA 2.029 58.373 56.287 0.096 0.000 0.929 84 K CB -0.441 32.062 32.500 0.005 0.000 0.714 84 K HN 0.137 nan 8.250 nan 0.000 0.443 85 E N 0.854 121.080 120.200 0.043 0.000 2.086 85 E HA -0.193 4.157 4.350 0.000 0.000 0.200 85 E C 2.109 178.754 176.600 0.075 0.000 1.012 85 E CA 1.740 58.170 56.400 0.051 0.000 0.812 85 E CB -0.273 29.410 29.700 -0.029 0.000 0.743 85 E HN 0.351 nan 8.360 nan 0.000 0.453 86 L N -0.732 120.517 121.223 0.043 0.000 2.017 86 L HA -0.230 4.110 4.340 0.000 0.000 0.208 86 L C 2.614 179.533 176.870 0.081 0.000 1.073 86 L CA 1.230 56.098 54.840 0.047 0.000 0.745 86 L CB -0.427 41.646 42.059 0.024 0.000 0.894 86 L HN 0.330 nan 8.230 nan 0.000 0.432 87 C N -1.577 117.797 119.300 0.123 0.000 2.440 87 C HA -0.184 4.276 4.460 0.000 0.000 0.278 87 C C 2.703 177.774 174.990 0.135 0.000 1.295 87 C CA 0.301 59.396 59.018 0.129 0.000 1.738 87 C CB -0.733 27.098 27.740 0.152 0.000 1.987 87 C HN 0.513 nan 8.230 nan 0.000 0.492 88 Y N 1.844 122.160 120.300 0.028 0.000 2.153 88 Y HA -0.109 4.442 4.550 0.000 0.000 0.289 88 Y C 2.448 178.356 175.900 0.013 0.000 1.127 88 Y CA 1.801 59.911 58.100 0.017 0.000 1.131 88 Y CB -0.195 38.269 38.460 0.006 0.000 0.995 88 Y HN 0.125 nan 8.280 nan 0.000 0.505 89 E N 0.509 120.694 120.200 -0.025 0.000 2.265 89 E HA -0.135 4.215 4.350 0.000 0.000 0.196 89 E C 0.441 176.975 176.600 -0.111 0.000 0.996 89 E CA 1.082 57.414 56.400 -0.113 0.000 0.832 89 E CB -0.163 29.546 29.700 0.014 0.000 0.756 89 E HN 0.456 nan 8.360 nan 0.000 0.491 90 N N -0.142 118.522 118.700 -0.060 0.000 2.351 90 N HA 0.014 4.754 4.740 0.000 0.000 0.254 90 N C 0.611 176.099 175.510 -0.036 0.000 1.241 90 N CA 0.049 53.075 53.050 -0.040 0.000 0.883 90 N CB 0.624 39.109 38.487 -0.004 0.000 1.202 90 N HN 0.243 nan 8.380 nan 0.000 0.512 91 K N -0.307 120.050 120.400 -0.071 0.000 2.160 91 K HA -0.101 4.219 4.320 0.000 0.000 0.206 91 K C 0.251 176.833 176.600 -0.029 0.000 1.047 91 K CA 0.917 57.179 56.287 -0.042 0.000 0.930 91 K CB 0.036 32.492 32.500 -0.074 0.000 0.720 91 K HN -0.076 nan 8.250 nan 0.000 0.450 95 L N 0.905 122.137 121.223 0.015 0.000 2.341 95 L HA 0.622 4.963 4.340 0.000 0.000 0.267 95 L C -0.290 176.599 176.870 0.032 0.000 1.009 95 L CA -0.397 54.460 54.840 0.029 0.000 0.819 95 L CB 2.346 44.429 42.059 0.039 0.000 1.323 95 L HN -0.181 nan 8.230 nan 0.000 0.425 96 T N 1.881 116.458 114.554 0.038 0.000 3.141 96 T HA 0.633 4.983 4.350 0.000 0.000 0.377 96 T C -0.646 174.083 174.700 0.047 0.000 1.258 96 T CA -0.432 61.691 62.100 0.038 0.000 1.263 96 T CB 1.002 69.890 68.868 0.032 0.000 1.066 96 T HN 0.621 nan 8.240 nan 0.000 0.546 97 A N 1.701 124.554 122.820 0.055 0.000 2.402 97 A HA 0.812 5.132 4.320 0.000 0.000 0.291 97 A C 0.127 177.746 177.584 0.058 0.000 1.051 97 A CA -0.861 51.214 52.037 0.064 0.000 0.716 97 A CB 1.278 20.330 19.000 0.087 0.000 1.223 97 A HN 0.736 nan 8.150 nan 0.000 0.425 98 G N 2.039 110.867 108.800 0.045 0.000 2.522 98 G HA2 0.571 4.531 3.960 0.000 0.000 0.318 98 G HA3 0.571 4.531 3.960 0.000 0.000 0.318 98 G C -0.651 174.256 174.900 0.013 0.000 1.192 98 G CA -0.253 44.868 45.100 0.034 0.000 0.988 98 G HN 0.640 nan 8.290 nan 0.000 0.480 99 I N 3.105 123.666 120.570 -0.015 0.000 2.474 99 I HA 0.377 4.547 4.170 0.000 0.000 0.294 99 I C -0.528 175.515 176.117 -0.123 0.000 1.005 99 I CA -1.012 60.231 61.300 -0.096 0.000 1.113 99 I CB 2.321 40.195 38.000 -0.211 0.000 1.289 99 I HN 0.135 nan 8.210 nan 0.000 0.436 100 I N 6.608 127.112 120.570 -0.111 0.000 2.339 100 I HA 0.335 4.505 4.170 0.000 0.000 0.290 100 I C -0.104 175.949 176.117 -0.106 0.000 0.994 100 I CA -0.646 60.613 61.300 -0.068 0.000 1.191 100 I CB 1.551 39.543 38.000 -0.013 0.000 1.343 100 I HN 0.149 nan 8.210 nan 0.000 0.458 101 V N 5.712 125.576 119.914 -0.083 0.000 2.427 101 V HA 0.765 4.885 4.120 0.000 0.000 0.286 101 V C 0.336 176.508 176.094 0.130 0.000 1.034 101 V CA -0.510 61.762 62.300 -0.046 0.000 0.893 101 V CB 1.523 33.294 31.823 -0.086 0.000 0.982 101 V HN 0.887 nan 8.190 nan 0.000 0.452 102 A N 3.606 126.528 122.820 0.170 0.000 2.398 102 A HA 0.948 5.268 4.320 0.000 0.000 0.301 102 A C -0.129 177.602 177.584 0.246 0.000 1.041 102 A CA -0.042 52.115 52.037 0.200 0.000 0.711 102 A CB 1.843 20.942 19.000 0.165 0.000 1.240 102 A HN 1.151 nan 8.150 nan 0.000 0.420 103 G N -0.259 108.681 108.800 0.233 0.000 2.672 103 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 103 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 103 G C -1.951 173.083 174.900 0.223 0.000 1.375 103 G CA -0.495 44.753 45.100 0.247 0.000 0.890 103 G HN 1.000 nan 8.290 nan 0.000 0.476 104 Y N 1.097 121.471 120.300 0.125 0.000 2.328 104 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 104 Y C 0.094 176.042 175.900 0.079 0.000 0.958 104 Y CA -0.488 57.657 58.100 0.076 0.000 1.167 104 Y CB 2.050 40.539 38.460 0.049 0.000 1.151 104 Y HN 0.704 nan 8.280 nan 0.000 0.470 105 D N 1.527 121.500 120.400 -0.711 0.000 3.180 105 D HA 0.133 4.773 4.640 0.000 0.000 0.226 105 D C 0.509 176.318 176.300 -0.818 0.000 1.252 105 D CA 0.667 54.364 54.000 -0.505 0.000 1.287 105 D CB 0.385 41.041 40.800 -0.240 0.000 0.919 105 D HN 0.666 nan 8.370 nan 0.000 0.186 106 N N 0.538 119.161 118.700 -0.128 0.000 2.634 106 N HA -0.355 4.385 4.740 0.000 0.000 0.239 106 N C 0.414 175.836 175.510 -0.147 0.000 1.164 106 N CA 1.716 54.702 53.050 -0.106 0.000 0.915 106 N CB -0.547 37.900 38.487 -0.068 0.000 1.189 106 N HN 0.532 nan 8.380 nan 0.000 0.594 107 K N -1.226 118.999 120.400 -0.292 0.000 1.860 107 K HA -0.223 4.097 4.320 0.000 0.000 0.320 107 K C 0.349 176.832 176.600 -0.195 0.000 1.716 107 K CA 1.628 57.746 56.287 -0.282 0.000 0.609 107 K CB -1.511 30.960 32.500 -0.047 0.000 0.915 107 K HN 0.266 nan 8.250 nan 0.000 0.766 108 G N 1.126 109.944 108.800 0.029 0.000 2.415 108 G HA2 0.451 4.411 3.960 0.000 0.000 0.269 108 G HA3 0.451 4.411 3.960 0.000 0.000 0.269 108 G C -0.933 173.991 174.900 0.041 0.000 1.209 108 G CA -0.156 44.995 45.100 0.086 0.000 0.835 108 G HN 0.428 nan 8.290 nan 0.000 0.534 109 E N -0.037 120.203 120.200 0.066 0.000 2.356 109 E HA 0.480 4.830 4.350 0.000 0.000 0.275 109 E C -1.416 175.193 176.600 0.014 0.000 0.904 109 E CA -0.756 55.650 56.400 0.008 0.000 0.757 109 E CB 3.022 32.760 29.700 0.064 0.000 1.232 109 E HN 0.255 nan 8.360 nan 0.000 0.442 110 V N 2.609 122.426 119.914 -0.163 0.000 2.577 110 V HA 0.408 4.528 4.120 0.000 0.000 0.303 110 V C -1.564 174.335 176.094 -0.324 0.000 1.042 110 V CA -0.763 61.472 62.300 -0.108 0.000 0.872 110 V CB 1.057 32.851 31.823 -0.048 0.000 0.998 110 V HN 0.568 nan 8.190 nan 0.000 0.423 111 Y N 1.575 121.868 120.300 -0.010 0.000 2.391 111 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 111 Y C 0.379 176.258 175.900 -0.035 0.000 0.965 111 Y CA -0.602 57.486 58.100 -0.021 0.000 1.067 111 Y CB 2.340 40.784 38.460 -0.027 0.000 1.199 111 Y HN 0.521 nan 8.280 nan 0.000 0.450 112 T N 4.543 119.168 114.554 0.118 0.000 2.771 112 T HA 0.630 4.980 4.350 0.000 0.000 0.281 112 T C -0.956 173.816 174.700 0.120 0.000 0.982 112 T CA -0.438 61.708 62.100 0.075 0.000 0.978 112 T CB -0.001 68.887 68.868 0.033 0.000 0.930 112 T HN 0.405 nan 8.240 nan 0.000 0.447 113 I N 9.548 130.155 120.570 0.061 0.000 2.388 113 I HA 0.361 4.531 4.170 0.000 0.000 0.281 113 I C -1.910 174.256 176.117 0.081 0.000 1.046 113 I CA -2.204 59.139 61.300 0.072 0.000 1.187 113 I CB 1.516 39.537 38.000 0.035 0.000 1.351 113 I HN 0.453 nan 8.210 nan 0.000 0.472 114 P HA 0.192 nan 4.420 nan 0.000 0.282 114 P C 1.098 178.452 177.300 0.090 0.000 1.287 114 P CA -0.568 62.588 63.100 0.093 0.000 0.792 114 P CB 1.244 33.004 31.700 0.100 0.000 1.163 115 L N 1.059 122.325 121.223 0.070 0.000 2.040 115 L HA -0.228 4.112 4.340 0.000 0.000 0.228 115 L C 2.753 179.672 176.870 0.081 0.000 1.092 115 L CA 3.005 57.885 54.840 0.066 0.000 0.805 115 L CB -2.201 39.886 42.059 0.048 0.000 0.905 115 L HN 0.649 nan 8.230 nan 0.000 0.443 116 G N -2.601 106.256 108.800 0.095 0.000 2.498 116 G HA2 0.154 4.114 3.960 0.000 0.000 0.219 116 G HA3 0.154 4.114 3.960 0.000 0.000 0.219 116 G C 1.208 176.218 174.900 0.183 0.000 1.119 116 G CA 0.870 46.041 45.100 0.119 0.000 0.766 116 G HN 0.861 nan 8.290 nan 0.000 0.552 117 G N -0.837 108.064 108.800 0.167 0.000 2.148 117 G HA2 -0.123 3.837 3.960 0.000 0.000 0.203 117 G HA3 -0.123 3.837 3.960 0.000 0.000 0.203 117 G C 0.502 175.470 174.900 0.114 0.000 0.993 117 G CA 0.619 45.837 45.100 0.197 0.000 0.661 117 G HN 1.412 nan 8.290 nan 0.000 0.518 118 S N -0.823 114.920 115.700 0.071 0.000 2.617 118 S HA 0.779 5.249 4.470 0.000 0.000 0.269 118 S C 0.172 174.671 174.600 -0.168 0.000 1.292 118 S CA -0.100 58.054 58.200 -0.075 0.000 1.010 118 S CB 2.540 65.735 63.200 -0.008 0.000 0.944 118 S HN 1.200 nan 8.310 nan 0.000 0.536 119 V N 2.228 121.920 119.914 -0.370 0.000 2.628 119 V HA 0.531 4.651 4.120 0.000 0.000 0.306 119 V C -0.659 175.095 176.094 -0.566 0.000 1.045 119 V CA -0.693 61.436 62.300 -0.285 0.000 0.905 119 V CB 1.329 33.084 31.823 -0.113 0.000 0.997 119 V HN 0.966 nan 8.190 nan 0.000 0.436 120 H N 2.713 121.824 119.070 0.068 0.000 2.924 120 H HA 0.381 4.937 4.556 0.000 0.000 0.333 120 H C -0.721 174.592 175.328 -0.025 0.000 0.979 120 H CA -0.696 55.363 56.048 0.017 0.000 1.326 120 H CB 2.287 32.035 29.762 -0.023 0.000 1.600 120 H HN 0.626 nan 8.280 nan 0.000 0.520 121 K N 4.333 124.729 120.400 -0.006 0.000 2.234 121 K HA 0.534 4.854 4.320 0.000 0.000 0.282 121 K C -0.966 175.515 176.600 -0.199 0.000 1.039 121 K CA -0.302 55.805 56.287 -0.300 0.000 0.928 121 K CB 0.604 32.883 32.500 -0.369 0.000 1.039 121 K HN 0.474 nan 8.250 nan 0.000 0.470 122 L N 4.603 125.679 121.223 -0.245 0.000 2.479 122 L HA 0.353 4.693 4.340 0.000 0.000 0.255 122 L C -2.048 174.720 176.870 -0.169 0.000 1.026 122 L CA -2.166 52.557 54.840 -0.196 0.000 0.842 122 L CB 2.132 44.040 42.059 -0.251 0.000 1.444 122 L HN 0.469 nan 8.230 nan 0.000 0.409 123 P HA -0.090 nan 4.420 nan 0.000 0.218 123 P C -1.182 176.109 177.300 -0.015 0.000 1.149 123 P CA 1.311 64.418 63.100 0.013 0.000 0.817 123 P CB 0.092 31.875 31.700 0.137 0.000 0.785 124 Y N -3.791 116.292 120.300 -0.363 0.000 2.677 124 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 124 Y C -2.015 173.746 175.900 -0.230 0.000 1.196 124 Y CA -1.914 56.005 58.100 -0.302 0.000 1.059 124 Y CB 0.520 38.672 38.460 -0.512 0.000 1.315 124 Y HN -0.134 nan 8.280 nan 0.000 0.455 125 A N 3.217 125.901 122.820 -0.225 0.000 2.549 125 A HA 0.828 5.148 4.320 0.000 0.000 0.297 125 A C -1.706 175.810 177.584 -0.114 0.000 1.061 125 A CA -0.560 51.294 52.037 -0.304 0.000 0.690 125 A CB 1.612 20.502 19.000 -0.184 0.000 1.287 125 A HN 1.292 nan 8.150 nan 0.000 0.402 126 I N -1.639 118.823 120.570 -0.179 0.000 2.689 126 I HA 0.977 5.147 4.170 0.000 0.000 0.299 126 I C -0.232 175.825 176.117 -0.099 0.000 1.059 126 I CA -0.980 60.251 61.300 -0.116 0.000 1.055 126 I CB 1.004 38.900 38.000 -0.173 0.000 1.243 126 I HN 1.389 nan 8.210 nan 0.000 0.425 127 A N 2.544 125.341 122.820 -0.037 0.000 2.581 127 A HA 0.966 5.286 4.320 0.000 0.000 0.290 127 A C -0.210 177.386 177.584 0.019 0.000 1.119 127 A CA -0.231 51.807 52.037 0.002 0.000 0.670 127 A CB 0.927 19.929 19.000 0.003 0.000 1.280 127 A HN 2.552 nan 8.150 nan 0.000 0.425 128 G N -0.790 108.028 108.800 0.030 0.000 2.675 128 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 128 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 128 G C 0.727 175.647 174.900 0.033 0.000 1.215 128 G CA 0.370 45.490 45.100 0.034 0.000 0.777 128 G HN 2.240 nan 8.290 nan 0.000 0.638 129 S N -0.061 115.659 115.700 0.034 0.000 2.380 129 S HA -0.107 4.363 4.470 0.000 0.000 0.229 129 S C 2.643 177.248 174.600 0.009 0.000 1.043 129 S CA 2.346 60.557 58.200 0.018 0.000 1.038 129 S CB -0.701 62.535 63.200 0.059 0.000 0.872 129 S HN 2.273 nan 8.310 nan 0.000 0.456 130 G N 1.699 110.563 108.800 0.107 0.000 2.470 130 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 130 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 130 G C 1.655 176.645 174.900 0.150 0.000 1.121 130 G CA 1.123 46.358 45.100 0.225 0.000 0.766 130 G HN 0.801 nan 8.290 nan 0.000 0.553 131 S N 1.161 116.899 115.700 0.063 0.000 2.419 131 S HA -0.198 4.272 4.470 0.000 0.000 0.233 131 S C 2.431 177.123 174.600 0.153 0.000 1.016 131 S CA 2.078 60.317 58.200 0.066 0.000 0.974 131 S CB -1.070 62.148 63.200 0.028 0.000 0.786 131 S HN 0.538 nan 8.310 nan 0.000 0.492 132 T N -0.429 114.113 114.554 -0.020 0.000 2.778 132 T HA -0.099 4.251 4.350 0.000 0.000 0.269 132 T C 1.326 175.956 174.700 -0.117 0.000 1.050 132 T CA 1.220 63.241 62.100 -0.132 0.000 1.137 132 T CB -0.958 67.577 68.868 -0.554 0.000 0.860 132 T HN 0.416 nan 8.240 nan 0.000 0.468 133 F N 1.882 121.936 119.950 0.174 0.000 2.558 133 F HA 0.342 4.869 4.527 0.000 0.000 0.298 133 F C 1.908 177.797 175.800 0.149 0.000 1.119 133 F CA -0.489 57.578 58.000 0.112 0.000 1.451 133 F CB -0.524 38.552 39.000 0.127 0.000 1.091 133 F HN 0.351 nan 8.300 nan 0.000 0.563 134 I N -5.083 115.672 120.570 0.309 0.000 3.927 134 I HA 0.163 4.333 4.170 0.000 0.000 0.332 134 I C 1.341 177.605 176.117 0.244 0.000 1.485 134 I CA -0.148 61.308 61.300 0.259 0.000 1.131 134 I CB -0.825 37.274 38.000 0.165 0.000 1.092 134 I HN -0.091 nan 8.210 nan 0.000 0.410 135 Y N 2.640 123.023 120.300 0.139 0.000 2.114 135 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 135 Y C 2.719 178.717 175.900 0.163 0.000 1.143 135 Y CA 2.347 60.524 58.100 0.127 0.000 1.135 135 Y CB -0.470 38.020 38.460 0.051 0.000 0.980 135 Y HN 0.318 nan 8.280 nan 0.000 0.499 136 G N -1.314 107.672 108.800 0.309 0.000 2.459 136 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 136 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 136 G C 1.520 176.558 174.900 0.230 0.000 1.183 136 G CA 1.140 46.376 45.100 0.227 0.000 0.776 136 G HN 0.478 nan 8.290 nan 0.000 0.552 137 Y N 0.958 121.351 120.300 0.155 0.000 2.070 137 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 137 Y C 3.004 179.025 175.900 0.202 0.000 1.148 137 Y CA 1.826 60.019 58.100 0.155 0.000 1.125 137 Y CB -0.694 37.851 38.460 0.143 0.000 0.975 137 Y HN 0.255 nan 8.280 nan 0.000 0.492 138 C N 0.176 119.685 119.300 0.348 0.000 2.413 138 C HA -0.201 4.259 4.460 0.000 0.000 0.276 138 C C 2.476 177.633 174.990 0.278 0.000 1.248 138 C CA 1.644 60.888 59.018 0.376 0.000 1.742 138 C CB -1.294 26.665 27.740 0.365 0.000 2.017 138 C HN 0.711 nan 8.230 nan 0.000 0.481 139 D N 0.198 120.745 120.400 0.244 0.000 2.219 139 D HA -0.100 4.540 4.640 0.000 0.000 0.205 139 D C 2.234 178.597 176.300 0.106 0.000 0.970 139 D CA 1.064 55.194 54.000 0.216 0.000 0.851 139 D CB 0.021 40.940 40.800 0.197 0.000 0.943 139 D HN 0.283 nan 8.370 nan 0.000 0.488 140 K N -0.156 120.263 120.400 0.032 0.000 2.186 140 K HA 0.066 4.386 4.320 0.000 0.000 0.202 140 K C 1.287 177.811 176.600 -0.127 0.000 1.052 140 K CA 0.661 56.922 56.287 -0.044 0.000 0.965 140 K CB -0.149 32.315 32.500 -0.060 0.000 0.746 140 K HN 0.216 nan 8.250 nan 0.000 0.457 141 N N -0.384 118.201 118.700 -0.192 0.000 2.325 141 N HA 0.017 4.757 4.740 0.000 0.000 0.182 141 N C -0.001 175.256 175.510 -0.422 0.000 1.088 141 N CA -0.238 52.657 53.050 -0.259 0.000 0.879 141 N CB 0.149 38.441 38.487 -0.325 0.000 0.983 141 N HN -0.009 nan 8.380 nan 0.000 0.471 142 F N 2.242 121.813 119.950 -0.631 0.000 2.484 142 F HA 0.306 4.833 4.527 0.000 0.000 0.360 142 F C 0.116 175.596 175.800 -0.534 0.000 1.101 142 F CA -0.371 57.020 58.000 -1.015 0.000 1.251 142 F CB 0.459 38.812 39.000 -1.078 0.000 1.132 142 F HN -0.209 nan 8.300 nan 0.000 0.570 143 R N 4.213 123.737 120.500 -1.627 0.000 2.725 143 R HA 0.268 4.608 4.340 0.000 0.000 0.277 143 R C -1.064 174.387 176.300 -1.415 0.000 0.987 143 R CA -1.047 54.362 56.100 -1.150 0.000 0.901 143 R CB 2.024 31.956 30.300 -0.612 0.000 1.207 143 R HN 0.667 nan 8.270 nan 0.000 0.463 144 E N 0.927 120.648 120.200 -0.799 0.000 2.349 144 E HA 0.097 4.447 4.350 0.000 0.000 0.265 144 E C -0.429 176.040 176.600 -0.219 0.000 1.064 144 E CA -0.006 56.160 56.400 -0.388 0.000 0.886 144 E CB 0.513 30.158 29.700 -0.091 0.000 1.036 144 E HN 0.574 nan 8.360 nan 0.000 0.413 145 N N 1.243 119.900 118.700 -0.072 0.000 2.776 145 N HA -0.204 4.536 4.740 0.000 0.000 0.249 145 N C -0.608 174.900 175.510 -0.003 0.000 1.111 145 N CA -0.076 52.967 53.050 -0.012 0.000 0.711 145 N CB -0.895 37.573 38.487 -0.032 0.000 1.065 145 N HN 0.408 nan 8.380 nan 0.000 0.556 146 M N 0.412 120.004 119.600 -0.013 0.000 2.157 146 M HA 0.143 4.623 4.480 0.000 0.000 0.304 146 M C 1.260 177.630 176.300 0.117 0.000 1.171 146 M CA 0.082 55.363 55.300 -0.033 0.000 1.157 146 M CB 0.521 33.037 32.600 -0.140 0.000 1.403 146 M HN 0.259 nan 8.290 nan 0.000 0.473 147 S N 0.102 115.819 115.700 0.028 0.000 2.669 147 S HA 0.220 4.690 4.470 0.000 0.000 0.270 147 S C 0.763 175.281 174.600 -0.137 0.000 1.225 147 S CA -0.780 57.460 58.200 0.067 0.000 0.991 147 S CB 1.222 64.429 63.200 0.010 0.000 0.987 147 S HN 0.810 nan 8.310 nan 0.000 0.552 148 K N 0.815 121.140 120.400 -0.125 0.000 2.063 148 K HA -0.204 4.116 4.320 0.000 0.000 0.208 148 K C 1.753 178.167 176.600 -0.311 0.000 1.048 148 K CA 2.014 58.032 56.287 -0.447 0.000 0.928 148 K CB -0.403 32.037 32.500 -0.099 0.000 0.713 148 K HN 0.819 nan 8.250 nan 0.000 0.442 149 E N 0.526 120.637 120.200 -0.148 0.000 2.072 149 E HA -0.175 4.175 4.350 0.000 0.000 0.191 149 E C 1.981 178.524 176.600 -0.095 0.000 0.985 149 E CA 1.406 57.747 56.400 -0.099 0.000 0.801 149 E CB -0.050 29.618 29.700 -0.053 0.000 0.750 149 E HN 0.427 nan 8.360 nan 0.000 0.452 150 E N 0.545 120.682 120.200 -0.104 0.000 2.051 150 E HA -0.146 4.204 4.350 0.000 0.000 0.192 150 E C 2.169 178.731 176.600 -0.063 0.000 0.991 150 E CA 1.591 57.942 56.400 -0.083 0.000 0.799 150 E CB -0.146 29.494 29.700 -0.102 0.000 0.748 150 E HN 0.192 nan 8.360 nan 0.000 0.449 151 T N 0.944 115.403 114.554 -0.159 0.000 2.746 151 T HA -0.131 4.219 4.350 0.000 0.000 0.267 151 T C 2.104 176.783 174.700 -0.034 0.000 1.039 151 T CA 1.020 63.050 62.100 -0.118 0.000 1.142 151 T CB -0.223 68.380 68.868 -0.440 0.000 0.866 151 T HN -0.027 nan 8.240 nan 0.000 0.444 152 V N 1.872 121.715 119.914 -0.119 0.000 2.407 152 V HA -0.162 3.958 4.120 0.000 0.000 0.248 152 V C 2.304 178.416 176.094 0.029 0.000 1.055 152 V CA 1.694 63.959 62.300 -0.058 0.000 1.049 152 V CB -0.530 31.244 31.823 -0.080 0.000 0.662 152 V HN 0.409 nan 8.190 nan 0.000 0.455 153 D N -0.666 119.771 120.400 0.062 0.000 2.123 153 D HA -0.137 4.503 4.640 0.000 0.000 0.200 153 D C 1.839 178.289 176.300 0.250 0.000 0.976 153 D CA 1.050 55.143 54.000 0.156 0.000 0.831 153 D CB -0.278 40.570 40.800 0.080 0.000 0.974 153 D HN 0.430 nan 8.370 nan 0.000 0.469 154 F N 1.513 121.486 119.950 0.039 0.000 2.069 154 F HA -0.134 4.393 4.527 0.000 0.000 0.298 154 F C 2.112 177.997 175.800 0.141 0.000 1.113 154 F CA 1.175 59.222 58.000 0.078 0.000 1.214 154 F CB -0.518 38.486 39.000 0.007 0.000 0.978 154 F HN -0.123 nan 8.300 nan 0.000 0.474 155 I N 0.324 120.866 120.570 -0.046 0.000 2.179 155 I HA -0.327 3.843 4.170 0.000 0.000 0.242 155 I C 2.557 178.614 176.117 -0.100 0.000 1.088 155 I CA 1.821 63.026 61.300 -0.159 0.000 1.357 155 I CB -0.578 37.401 38.000 -0.035 0.000 1.051 155 I HN 0.139 nan 8.210 nan 0.000 0.409 156 K N 0.274 120.666 120.400 -0.012 0.000 2.063 156 K HA -0.251 4.069 4.320 0.000 0.000 0.208 156 K C 2.132 178.674 176.600 -0.097 0.000 1.048 156 K CA 1.819 58.082 56.287 -0.039 0.000 0.928 156 K CB -0.098 32.397 32.500 -0.009 0.000 0.713 156 K HN 0.327 nan 8.250 nan 0.000 0.442 157 H N -0.528 118.493 119.070 -0.082 0.000 2.363 157 H HA 0.033 4.589 4.556 0.000 0.000 0.301 157 H C 2.247 177.410 175.328 -0.275 0.000 1.074 157 H CA 1.703 57.679 56.048 -0.120 0.000 1.354 157 H CB -0.104 29.673 29.762 0.025 0.000 1.397 157 H HN 0.141 nan 8.280 nan 0.000 0.516 158 S N 0.262 115.870 115.700 -0.153 0.000 2.351 158 S HA -0.136 4.334 4.470 0.000 0.000 0.220 158 S C 2.246 176.741 174.600 -0.174 0.000 1.035 158 S CA 1.213 59.264 58.200 -0.247 0.000 1.031 158 S CB -0.393 62.601 63.200 -0.344 0.000 0.928 158 S HN 0.261 nan 8.310 nan 0.000 0.433 159 L N 1.782 122.919 121.223 -0.143 0.000 2.083 159 L HA -0.113 4.227 4.340 0.000 0.000 0.209 159 L C 2.762 179.572 176.870 -0.101 0.000 1.083 159 L CA 1.405 56.190 54.840 -0.092 0.000 0.752 159 L CB -0.874 41.139 42.059 -0.078 0.000 0.899 159 L HN 0.459 nan 8.230 nan 0.000 0.433 160 S N -1.144 114.467 115.700 -0.149 0.000 2.399 160 S HA -0.203 4.267 4.470 0.000 0.000 0.231 160 S C 1.946 176.442 174.600 -0.174 0.000 1.022 160 S CA 0.728 58.825 58.200 -0.172 0.000 0.983 160 S CB -0.197 62.867 63.200 -0.226 0.000 0.803 160 S HN 0.386 nan 8.310 nan 0.000 0.480 161 Q N 1.281 120.986 119.800 -0.159 0.000 2.083 161 Q HA 0.182 4.522 4.340 0.000 0.000 0.198 161 Q C 2.657 178.692 176.000 0.058 0.000 0.969 161 Q CA 1.547 57.303 55.803 -0.078 0.000 0.838 161 Q CB -0.984 27.702 28.738 -0.086 0.000 0.900 161 Q HN 0.703 nan 8.270 nan 0.000 0.436 162 A N 0.798 123.664 122.820 0.078 0.000 1.865 162 A HA -0.186 4.134 4.320 0.000 0.000 0.217 162 A C 2.174 179.821 177.584 0.105 0.000 1.191 162 A CA 1.445 53.595 52.037 0.188 0.000 0.623 162 A CB -0.772 18.304 19.000 0.126 0.000 0.826 162 A HN 0.308 nan 8.150 nan 0.000 0.444 163 I N -0.296 120.268 120.570 -0.010 0.000 2.286 163 I HA -0.261 3.909 4.170 0.000 0.000 0.248 163 I C 2.429 178.456 176.117 -0.150 0.000 1.115 163 I CA 1.870 63.135 61.300 -0.058 0.000 1.392 163 I CB -0.137 37.811 38.000 -0.087 0.000 1.065 163 I HN 0.396 nan 8.210 nan 0.000 0.418 164 K N 0.121 120.358 120.400 -0.271 0.000 2.057 164 K HA -0.212 4.108 4.320 0.000 0.000 0.207 164 K C 1.893 178.072 176.600 -0.701 0.000 1.049 164 K CA 1.911 57.862 56.287 -0.559 0.000 0.931 164 K CB -0.216 31.796 32.500 -0.813 0.000 0.714 164 K HN 0.332 nan 8.250 nan 0.000 0.440 165 W N 0.522 121.668 121.300 -0.257 0.000 2.704 165 W HA 0.108 4.768 4.660 0.000 0.000 0.266 165 W C 0.239 176.474 176.519 -0.472 0.000 1.266 165 W CA -0.669 56.375 57.345 -0.502 0.000 1.377 165 W CB 0.198 29.093 29.460 -0.941 0.000 1.082 165 W HN 0.023 nan 8.180 nan 0.000 0.608 166 D N -0.280 120.118 120.400 -0.004 0.000 2.313 166 D HA 0.201 4.841 4.640 0.000 0.000 0.239 166 D C 1.415 177.761 176.300 0.076 0.000 1.142 166 D CA 0.119 54.225 54.000 0.177 0.000 0.847 166 D CB 1.432 42.456 40.800 0.373 0.000 1.082 166 D HN 0.056 nan 8.370 nan 0.000 0.480 167 G N 2.028 110.870 108.800 0.071 0.000 2.471 167 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 167 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 167 G C 1.264 176.186 174.900 0.036 0.000 1.125 167 G CA 0.190 45.309 45.100 0.032 0.000 0.775 167 G HN 0.489 nan 8.290 nan 0.000 0.548 168 S N 0.030 115.772 115.700 0.070 0.000 2.562 168 S HA 0.207 4.677 4.470 0.000 0.000 0.221 168 S C 0.847 175.473 174.600 0.042 0.000 0.975 168 S CA -0.080 58.154 58.200 0.056 0.000 0.918 168 S CB 0.225 63.470 63.200 0.075 0.000 0.772 168 S HN 0.220 nan 8.310 nan 0.000 0.531 169 S N 0.298 116.024 115.700 0.044 0.000 2.532 169 S HA 0.840 5.310 4.470 0.000 0.000 0.301 169 S C 0.274 174.868 174.600 -0.010 0.000 1.083 169 S CA -0.518 57.697 58.200 0.026 0.000 1.025 169 S CB 1.979 65.210 63.200 0.053 0.000 1.056 169 S HN 0.517 nan 8.310 nan 0.000 0.494 170 G N -0.129 108.657 108.800 -0.023 0.000 2.317 170 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 170 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 170 G C -0.089 174.785 174.900 -0.043 0.000 1.287 170 G CA 0.414 45.487 45.100 -0.044 0.000 0.850 170 G HN 1.554 nan 8.290 nan 0.000 0.515 171 G N -1.871 106.898 108.800 -0.051 0.000 2.520 171 G HA2 0.300 4.260 3.960 0.000 0.000 0.248 171 G HA3 0.300 4.260 3.960 0.000 0.000 0.248 171 G C 0.645 175.518 174.900 -0.045 0.000 1.161 171 G CA 1.313 46.385 45.100 -0.046 0.000 0.946 171 G HN 2.337 nan 8.290 nan 0.000 0.565 172 V N -1.038 118.855 119.914 -0.035 0.000 3.096 172 V HA 0.843 4.963 4.120 0.000 0.000 0.319 172 V C 0.721 176.795 176.094 -0.033 0.000 1.082 172 V CA -1.083 61.195 62.300 -0.035 0.000 1.022 172 V CB 1.667 33.474 31.823 -0.026 0.000 1.103 172 V HN 0.934 nan 8.190 nan 0.000 0.455 173 I N 2.058 122.606 120.570 -0.038 0.000 2.339 173 I HA 0.540 4.710 4.170 0.000 0.000 0.290 173 I C 0.289 176.390 176.117 -0.025 0.000 0.994 173 I CA -0.430 60.849 61.300 -0.035 0.000 1.191 173 I CB 1.327 39.296 38.000 -0.051 0.000 1.343 173 I HN 0.655 nan 8.210 nan 0.000 0.458 174 R N 6.781 127.273 120.500 -0.013 0.000 2.604 174 R HA 0.799 5.139 4.340 0.000 0.000 0.287 174 R C -0.855 175.436 176.300 -0.015 0.000 0.970 174 R CA -0.742 55.354 56.100 -0.007 0.000 0.946 174 R CB 2.192 32.502 30.300 0.016 0.000 1.127 174 R HN 0.535 nan 8.270 nan 0.000 0.473 175 M N 1.239 120.820 119.600 -0.032 0.000 2.531 175 M HA 0.443 4.923 4.480 0.000 0.000 0.286 175 M C -1.329 174.909 176.300 -0.103 0.000 1.232 175 M CA -1.082 54.187 55.300 -0.052 0.000 0.877 175 M CB 2.892 35.461 32.600 -0.051 0.000 1.726 175 M HN 0.212 nan 8.290 nan 0.000 0.463 176 V N 2.457 122.278 119.914 -0.154 0.000 2.482 176 V HA 0.421 4.541 4.120 0.000 0.000 0.295 176 V C -0.756 175.195 176.094 -0.239 0.000 1.026 176 V CA -0.775 61.337 62.300 -0.313 0.000 0.856 176 V CB 2.128 33.573 31.823 -0.630 0.000 1.001 176 V HN 0.637 nan 8.190 nan 0.000 0.424 177 V N 6.402 126.202 119.914 -0.191 0.000 2.383 177 V HA 0.464 4.584 4.120 0.000 0.000 0.275 177 V C -0.442 175.588 176.094 -0.108 0.000 1.036 177 V CA -0.534 61.719 62.300 -0.078 0.000 0.889 177 V CB 1.384 33.189 31.823 -0.031 0.000 0.985 177 V HN 0.541 nan 8.190 nan 0.000 0.459 178 L N 6.124 127.324 121.223 -0.040 0.000 2.318 178 L HA 0.697 5.037 4.340 0.000 0.000 0.277 178 L C 0.359 177.119 176.870 -0.183 0.000 1.008 178 L CA 0.379 55.182 54.840 -0.061 0.000 0.846 178 L CB 1.448 43.529 42.059 0.037 0.000 1.220 178 L HN 0.987 nan 8.230 nan 0.000 0.423 179 T N -1.282 113.026 114.554 -0.411 0.000 2.804 179 T HA 0.682 5.032 4.350 0.000 0.000 0.290 179 T C 1.017 175.104 174.700 -1.022 0.000 1.099 179 T CA -0.128 61.421 62.100 -0.918 0.000 1.011 179 T CB 1.374 69.988 68.868 -0.423 0.000 1.291 179 T HN 0.258 nan 8.240 nan 0.000 0.523 180 A N 0.424 122.626 122.820 -1.030 0.000 1.978 180 A HA 0.416 4.736 4.320 0.000 0.000 0.220 180 A C 1.677 179.180 177.584 -0.135 0.000 1.170 180 A CA 1.378 53.242 52.037 -0.289 0.000 0.636 180 A CB -1.525 17.471 19.000 -0.008 0.000 0.810 180 A HN 1.414 nan 8.150 nan 0.000 0.448 184 V N 1.057 120.964 119.914 -0.010 0.000 2.483 184 V HA 0.664 4.784 4.120 0.000 0.000 0.297 184 V C -0.540 175.517 176.094 -0.061 0.000 1.027 184 V CA -0.518 61.753 62.300 -0.048 0.000 0.855 184 V CB 1.469 33.309 31.823 0.029 0.000 0.995 184 V HN 0.762 nan 8.190 nan 0.000 0.424 185 E N 4.163 124.298 120.200 -0.108 0.000 2.222 185 E HA 0.511 4.861 4.350 0.000 0.000 0.267 185 E C -0.915 175.614 176.600 -0.119 0.000 0.884 185 E CA -0.948 55.402 56.400 -0.083 0.000 0.764 185 E CB 1.480 31.145 29.700 -0.059 0.000 1.169 185 E HN 0.465 nan 8.360 nan 0.000 0.413 186 R N 4.424 124.878 120.500 -0.077 0.000 2.255 186 R HA 0.451 4.791 4.340 0.000 0.000 0.326 186 R C -0.486 175.786 176.300 -0.047 0.000 0.986 186 R CA -0.351 55.706 56.100 -0.071 0.000 0.847 186 R CB 0.610 30.897 30.300 -0.021 0.000 1.111 186 R HN 0.561 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.191 121.223 -0.053 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502