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 3d29_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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.126 62.100 0.044 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 S N 2.816 118.540 115.700 0.039 0.000 2.707 2 S HA 0.764 5.234 4.470 0.000 0.000 0.312 2 S C -0.386 174.223 174.600 0.016 0.000 1.116 2 S CA -0.760 57.461 58.200 0.034 0.000 1.078 2 S CB 0.246 63.469 63.200 0.039 0.000 0.997 2 S HN 0.672 nan 8.310 nan 0.000 0.477 3 I N 1.042 121.620 120.570 0.012 0.000 2.828 3 I HA 0.842 5.012 4.170 0.000 0.000 0.302 3 I C -0.830 175.288 176.117 0.002 0.000 1.101 3 I CA -1.251 60.055 61.300 0.010 0.000 1.031 3 I CB 2.196 40.208 38.000 0.019 0.000 1.231 3 I HN 0.707 nan 8.210 nan 0.000 0.427 4 M N 3.438 123.044 119.600 0.011 0.000 2.643 4 M HA 0.909 5.389 4.480 0.000 0.000 0.276 4 M C -2.105 174.230 176.300 0.058 0.000 1.200 4 M CA -0.618 54.699 55.300 0.027 0.000 0.863 4 M CB 2.364 34.973 32.600 0.015 0.000 1.711 4 M HN 0.834 nan 8.290 nan 0.000 0.492 5 A N 1.674 124.550 122.820 0.094 0.000 2.398 5 A HA 0.829 5.149 4.320 0.000 0.000 0.301 5 A C -1.473 176.228 177.584 0.195 0.000 1.041 5 A CA -0.723 51.387 52.037 0.122 0.000 0.711 5 A CB 1.956 21.014 19.000 0.098 0.000 1.240 5 A HN 0.787 nan 8.150 nan 0.000 0.420 6 V N 2.068 122.126 119.914 0.240 0.000 2.531 6 V HA 0.598 4.718 4.120 0.000 0.000 0.301 6 V C 0.436 176.754 176.094 0.374 0.000 1.034 6 V CA -0.332 62.171 62.300 0.338 0.000 0.865 6 V CB 1.785 33.864 31.823 0.425 0.000 0.995 6 V HN 1.089 nan 8.190 nan 0.000 0.424 7 T N 2.362 117.136 114.554 0.366 0.000 2.910 7 T HA 0.786 5.136 4.350 0.000 0.000 0.293 7 T C -0.540 174.431 174.700 0.451 0.000 1.015 7 T CA -0.265 62.042 62.100 0.344 0.000 1.094 7 T CB 1.095 70.090 68.868 0.211 0.000 0.968 7 T HN 0.754 nan 8.240 nan 0.000 0.521 8 F N -1.092 118.936 119.950 0.130 0.000 2.869 8 F HA 0.623 5.150 4.527 0.000 0.000 0.325 8 F C -0.109 175.725 175.800 0.057 0.000 1.184 8 F CA -1.943 56.101 58.000 0.073 0.000 0.951 8 F CB 1.362 40.393 39.000 0.051 0.000 1.421 8 F HN 0.622 nan 8.300 nan 0.000 0.501 9 K N 2.346 122.717 120.400 -0.048 0.000 2.258 9 K HA -0.098 4.222 4.320 0.000 0.000 0.266 9 K C 0.739 177.117 176.600 -0.370 0.000 1.204 9 K CA 0.010 56.206 56.287 -0.151 0.000 1.206 9 K CB 0.240 32.746 32.500 0.011 0.000 0.854 9 K HN 0.648 nan 8.250 nan 0.000 0.453 10 K N 3.728 124.058 120.400 -0.117 0.000 3.287 10 K HA -0.132 4.188 4.320 0.000 0.000 0.246 10 K C 0.154 176.705 176.600 -0.081 0.000 0.637 10 K CA 0.843 57.089 56.287 -0.069 0.000 0.928 10 K CB -0.678 31.797 32.500 -0.042 0.000 0.837 10 K HN 0.800 nan 8.250 nan 0.000 0.421 11 G N -1.017 107.206 108.800 -0.961 0.000 3.364 11 G HA2 0.408 4.368 3.960 0.000 0.000 0.191 11 G HA3 0.408 4.368 3.960 0.000 0.000 0.191 11 G C -0.880 173.955 174.900 -0.108 0.000 1.352 11 G CA -0.059 44.895 45.100 -0.242 0.000 0.758 11 G HN 0.170 nan 8.290 nan 0.000 0.730 12 V N -0.173 119.907 119.914 0.276 0.000 3.120 12 V HA 0.675 4.795 4.120 0.000 0.000 0.303 12 V C -1.704 174.624 176.094 0.389 0.000 1.238 12 V CA -0.787 61.765 62.300 0.420 0.000 1.008 12 V CB 2.116 34.093 31.823 0.256 0.000 1.064 12 V HN 0.505 nan 8.190 nan 0.000 0.434 13 I N 5.457 126.197 120.570 0.283 0.000 2.498 13 I HA 0.498 4.668 4.170 0.000 0.000 0.290 13 I C -1.298 174.867 176.117 0.079 0.000 1.032 13 I CA -0.709 60.655 61.300 0.106 0.000 1.073 13 I CB 1.954 39.945 38.000 -0.015 0.000 1.251 13 I HN 0.370 nan 8.210 nan 0.000 0.426 14 L N 4.965 126.202 121.223 0.022 0.000 2.322 14 L HA 0.854 5.194 4.340 0.000 0.000 0.279 14 L C 0.426 177.300 176.870 0.007 0.000 1.036 14 L CA -0.044 54.816 54.840 0.033 0.000 0.807 14 L CB 1.687 43.772 42.059 0.043 0.000 1.226 14 L HN 0.679 nan 8.230 nan 0.000 0.433 15 G N 0.645 109.455 108.800 0.017 0.000 2.612 15 G HA2 0.897 4.857 3.960 0.000 0.000 0.298 15 G HA3 0.897 4.857 3.960 0.000 0.000 0.298 15 G C -1.887 173.017 174.900 0.006 0.000 1.336 15 G CA -0.218 44.880 45.100 -0.002 0.000 0.953 15 G HN 0.853 nan 8.290 nan 0.000 0.482 16 A N 0.937 123.758 122.820 0.001 0.000 2.608 16 A HA 0.681 5.001 4.320 0.000 0.000 0.292 16 A C -1.250 176.334 177.584 -0.001 0.000 1.066 16 A CA -0.667 51.375 52.037 0.008 0.000 0.676 16 A CB 1.423 20.441 19.000 0.030 0.000 1.277 16 A HN 0.946 nan 8.150 nan 0.000 0.413 17 D N 0.609 121.009 120.400 -0.000 0.000 2.264 17 D HA 0.631 5.271 4.640 0.000 0.000 0.249 17 D C 0.872 177.172 176.300 -0.001 0.000 1.070 17 D CA 0.257 54.251 54.000 -0.009 0.000 0.912 17 D CB 1.693 42.488 40.800 -0.008 0.000 1.193 17 D HN 0.883 nan 8.370 nan 0.000 0.427 18 L N -0.376 120.767 121.223 -0.134 0.000 2.047 18 L HA -0.146 4.194 4.340 0.000 0.000 0.499 18 L C 0.400 177.235 176.870 -0.059 0.000 0.951 18 L CA 0.452 55.200 54.840 -0.154 0.000 3.296 18 L CB -0.968 40.857 42.059 -0.389 0.000 0.773 18 L HN 0.847 nan 8.230 nan 0.000 0.799 19 R N 0.450 120.942 120.500 -0.013 0.000 8.029 19 R HA 0.189 4.529 4.340 0.000 0.000 0.243 19 R C -1.485 174.807 176.300 -0.015 0.000 0.840 19 R CA 0.595 56.680 56.100 -0.024 0.000 1.956 19 R CB -0.193 30.091 30.300 -0.027 0.000 1.141 19 R HN 0.410 nan 8.270 nan 0.000 0.963 20 T N 0.953 115.490 114.554 -0.028 0.000 2.841 20 T HA 0.691 5.041 4.350 0.000 0.000 0.285 20 T C -0.135 174.546 174.700 -0.032 0.000 0.991 20 T CA -0.147 61.945 62.100 -0.013 0.000 0.966 20 T CB 1.850 70.716 68.868 -0.003 0.000 0.962 20 T HN 0.653 nan 8.240 nan 0.000 0.438 21 T N -0.962 113.588 114.554 -0.006 0.000 2.924 21 T HA 0.780 5.130 4.350 0.000 0.000 0.291 21 T C -0.203 174.524 174.700 0.045 0.000 1.045 21 T CA -0.918 61.183 62.100 0.001 0.000 1.015 21 T CB 1.706 70.581 68.868 0.012 0.000 1.103 21 T HN 0.907 nan 8.240 nan 0.000 0.496 22 T N -0.987 113.619 114.554 0.087 0.000 3.068 22 T HA 0.667 5.017 4.350 0.000 0.000 0.364 22 T C 0.909 175.677 174.700 0.114 0.000 1.161 22 T CA -0.022 62.140 62.100 0.104 0.000 1.155 22 T CB 0.206 69.157 68.868 0.139 0.000 1.060 22 T HN 1.842 nan 8.240 nan 0.000 0.513 23 G N 2.832 111.680 108.800 0.080 0.000 2.527 23 G HA2 -0.032 3.928 3.960 0.000 0.000 0.262 23 G HA3 -0.032 3.928 3.960 0.000 0.000 0.262 23 G C 0.892 175.841 174.900 0.082 0.000 1.153 23 G CA 0.002 45.148 45.100 0.076 0.000 0.954 23 G HN 1.666 nan 8.290 nan 0.000 0.552 24 A N -0.850 122.028 122.820 0.097 0.000 2.308 24 A HA 0.603 4.923 4.320 0.000 0.000 0.217 24 A C 0.559 178.221 177.584 0.130 0.000 1.216 24 A CA 1.107 53.198 52.037 0.090 0.000 0.864 24 A CB -0.017 19.030 19.000 0.077 0.000 0.902 24 A HN 1.475 nan 8.150 nan 0.000 0.499 25 Y N 0.217 120.526 120.300 0.014 0.000 2.308 25 Y HA 0.546 5.096 4.550 0.000 0.000 0.329 25 Y C -0.176 175.731 175.900 0.012 0.000 1.111 25 Y CA -1.380 56.727 58.100 0.011 0.000 1.179 25 Y CB 0.590 39.056 38.460 0.010 0.000 1.201 25 Y HN 0.117 nan 8.280 nan 0.000 0.483 26 I N 7.364 127.530 120.570 -0.673 0.000 2.269 26 I HA 0.185 4.355 4.170 0.000 0.000 0.293 26 I C 1.042 176.701 176.117 -0.764 0.000 1.106 26 I CA -0.013 60.977 61.300 -0.517 0.000 1.248 26 I CB 0.774 38.572 38.000 -0.337 0.000 1.444 26 I HN 0.914 nan 8.210 nan 0.000 0.497 27 A N 5.298 127.889 122.820 -0.381 0.000 1.972 27 A HA -0.106 4.214 4.320 0.000 0.000 0.219 27 A C 0.992 178.509 177.584 -0.111 0.000 1.169 27 A CA 1.408 53.359 52.037 -0.145 0.000 0.635 27 A CB -0.170 18.848 19.000 0.030 0.000 0.810 27 A HN 0.679 nan 8.150 nan 0.000 0.446 28 N N -1.503 117.124 118.700 -0.121 0.000 2.425 28 N HA 0.208 4.948 4.740 0.000 0.000 0.289 28 N C 0.183 175.644 175.510 -0.081 0.000 1.074 28 N CA -0.435 52.572 53.050 -0.073 0.000 0.905 28 N CB 1.258 39.729 38.487 -0.028 0.000 1.586 28 N HN 0.314 nan 8.380 nan 0.000 0.490 29 R N 1.259 121.714 120.500 -0.074 0.000 2.362 29 R HA 0.208 4.548 4.340 0.000 0.000 0.227 29 R C 0.231 176.508 176.300 -0.039 0.000 0.905 29 R CA 0.340 56.400 56.100 -0.065 0.000 1.067 29 R CB -0.051 30.206 30.300 -0.072 0.000 1.078 29 R HN 0.187 nan 8.270 nan 0.000 0.516 30 V N -1.418 118.480 119.914 -0.026 0.000 2.778 30 V HA 0.321 4.441 4.120 0.000 0.000 0.356 30 V C -0.289 175.805 176.094 0.000 0.000 1.283 30 V CA -0.781 61.512 62.300 -0.012 0.000 1.247 30 V CB 0.325 32.143 31.823 -0.009 0.000 1.408 30 V HN 0.013 nan 8.190 nan 0.000 0.620 31 T N 1.772 116.326 114.554 0.000 0.000 2.926 31 T HA 0.249 4.599 4.350 0.000 0.000 0.307 31 T C -0.207 174.509 174.700 0.027 0.000 1.059 31 T CA 0.671 62.780 62.100 0.014 0.000 1.122 31 T CB 1.178 70.053 68.868 0.012 0.000 0.972 31 T HN 0.650 nan 8.240 nan 0.000 0.545 32 D N 1.180 121.605 120.400 0.042 0.000 2.473 32 D HA 0.225 4.865 4.640 0.000 0.000 0.226 32 D C 0.537 176.883 176.300 0.077 0.000 1.089 32 D CA -0.597 53.441 54.000 0.064 0.000 0.883 32 D CB 0.569 41.417 40.800 0.079 0.000 1.029 32 D HN 0.364 nan 8.370 nan 0.000 0.517 33 K N 2.323 122.768 120.400 0.075 0.000 2.444 33 K HA 0.184 4.504 4.320 0.000 0.000 0.193 33 K C 0.276 176.945 176.600 0.115 0.000 1.024 33 K CA 0.154 56.489 56.287 0.079 0.000 1.077 33 K CB 0.454 32.989 32.500 0.058 0.000 0.833 33 K HN 0.358 nan 8.250 nan 0.000 0.517 34 L N 1.909 123.228 121.223 0.160 0.000 2.259 34 L HA 0.210 4.550 4.340 0.000 0.000 0.288 34 L C -0.356 176.725 176.870 0.350 0.000 1.051 34 L CA -0.334 54.666 54.840 0.266 0.000 0.824 34 L CB 1.195 43.408 42.059 0.257 0.000 1.206 34 L HN -0.079 nan 8.230 nan 0.000 0.429 35 T N 2.846 117.559 114.554 0.266 0.000 2.823 35 T HA 0.357 4.707 4.350 0.000 0.000 0.279 35 T C -0.097 174.496 174.700 -0.179 0.000 0.998 35 T CA -0.617 61.521 62.100 0.062 0.000 0.994 35 T CB 2.001 70.907 68.868 0.063 0.000 0.960 35 T HN 0.404 nan 8.240 nan 0.000 0.448 36 R N 2.510 122.578 120.500 -0.720 0.000 2.221 36 R HA 0.387 4.727 4.340 0.000 0.000 0.327 36 R C 0.792 176.802 176.300 -0.483 0.000 1.033 36 R CA -0.171 55.194 56.100 -1.225 0.000 0.887 36 R CB 0.656 29.931 30.300 -1.709 0.000 1.057 36 R HN 0.599 nan 8.270 nan 0.000 0.455 37 V N 0.390 120.148 119.914 -0.260 0.000 3.645 37 V HA 0.331 4.451 4.120 0.000 0.000 0.275 37 V C -0.132 175.993 176.094 0.052 0.000 1.356 37 V CA 0.138 62.418 62.300 -0.034 0.000 1.051 37 V CB -0.269 31.628 31.823 0.123 0.000 0.828 37 V HN 0.827 nan 8.190 nan 0.000 0.441 38 H N -1.133 117.866 119.070 -0.119 0.000 2.987 38 H HA 0.325 4.881 4.556 0.000 0.000 0.316 38 H C 0.248 175.595 175.328 0.031 0.000 1.380 38 H CA -0.094 55.938 56.048 -0.027 0.000 1.160 38 H CB 1.389 31.167 29.762 0.028 0.000 1.865 38 H HN -0.093 nan 8.280 nan 0.000 0.521 39 D N 1.365 121.551 120.400 -0.357 0.000 2.192 39 D HA -0.178 4.462 4.640 0.000 0.000 0.189 39 D C 0.224 176.699 176.300 0.290 0.000 1.007 39 D CA 1.734 55.714 54.000 -0.033 0.000 0.859 39 D CB 0.234 40.969 40.800 -0.108 0.000 0.936 39 D HN 0.390 nan 8.370 nan 0.000 0.447 40 K N -0.560 120.053 120.400 0.354 0.000 2.792 40 K HA 0.281 4.601 4.320 0.000 0.000 0.207 40 K C -0.647 176.231 176.600 0.463 0.000 1.103 40 K CA -0.202 56.344 56.287 0.432 0.000 1.048 40 K CB 1.150 33.870 32.500 0.367 0.000 0.777 40 K HN -0.006 nan 8.250 nan 0.000 0.468 41 I N 0.675 121.544 120.570 0.497 0.000 2.439 41 I HA 0.327 4.497 4.170 0.000 0.000 0.283 41 I C -0.950 175.433 176.117 0.443 0.000 1.023 41 I CA -0.458 61.087 61.300 0.409 0.000 1.100 41 I CB 0.774 38.929 38.000 0.259 0.000 1.238 41 I HN -0.009 nan 8.210 nan 0.000 0.445 42 W N 5.488 126.874 121.300 0.143 0.000 2.894 42 W HA 0.796 5.456 4.660 0.000 0.000 0.345 42 W C -0.376 176.192 176.519 0.081 0.000 1.152 42 W CA -0.798 56.620 57.345 0.123 0.000 1.089 42 W CB 1.449 30.971 29.460 0.103 0.000 1.454 42 W HN 0.604 nan 8.180 nan 0.000 0.589 43 C N -0.767 118.711 119.300 0.297 0.000 3.090 43 C HA 0.860 5.320 4.460 0.000 0.000 0.305 43 C C -0.780 174.280 174.990 0.117 0.000 1.292 43 C CA -1.121 57.951 59.018 0.090 0.000 1.482 43 C CB 0.725 28.382 27.740 -0.138 0.000 1.897 43 C HN 0.638 nan 8.230 nan 0.000 0.469 44 C N 2.044 121.369 119.300 0.041 0.000 2.351 44 C HA 0.762 5.222 4.460 0.000 0.000 0.326 44 C C 0.312 175.313 174.990 0.019 0.000 1.272 44 C CA -0.373 58.678 59.018 0.054 0.000 1.650 44 C CB 0.248 28.014 27.740 0.043 0.000 2.257 44 C HN 0.954 nan 8.230 nan 0.000 0.505 45 R N 1.856 122.383 120.500 0.044 0.000 2.532 45 R HA 0.729 5.069 4.340 0.000 0.000 0.295 45 R C -0.216 176.108 176.300 0.040 0.000 0.968 45 R CA 0.036 56.162 56.100 0.043 0.000 0.916 45 R CB 1.800 32.140 30.300 0.067 0.000 1.124 45 R HN 0.925 nan 8.270 nan 0.000 0.463 46 S N 0.335 116.058 115.700 0.037 0.000 2.579 46 S HA 0.854 5.324 4.470 0.000 0.000 0.272 46 S C 0.140 174.764 174.600 0.041 0.000 1.141 46 S CA -0.080 58.142 58.200 0.037 0.000 0.843 46 S CB 2.294 65.513 63.200 0.031 0.000 1.122 46 S HN 0.943 nan 8.310 nan 0.000 0.468 47 G N 1.511 110.335 108.800 0.039 0.000 2.601 47 G HA2 -0.020 3.940 3.960 0.000 0.000 0.224 47 G HA3 -0.020 3.940 3.960 0.000 0.000 0.224 47 G C 0.021 174.945 174.900 0.041 0.000 1.171 47 G CA -0.055 45.068 45.100 0.040 0.000 1.009 47 G HN 2.058 nan 8.290 nan 0.000 0.589 48 S N 1.348 117.074 115.700 0.042 0.000 2.474 48 S HA 0.597 5.067 4.470 0.000 0.000 0.276 48 S C 1.622 176.249 174.600 0.045 0.000 1.227 48 S CA 0.612 58.837 58.200 0.041 0.000 1.050 48 S CB 1.027 64.250 63.200 0.039 0.000 0.939 48 S HN 2.056 nan 8.310 nan 0.000 0.490 49 A N 5.739 128.583 122.820 0.041 0.000 1.877 49 A HA 0.095 4.415 4.320 0.000 0.000 0.216 49 A C 2.404 180.013 177.584 0.042 0.000 1.186 49 A CA 1.819 53.881 52.037 0.042 0.000 0.620 49 A CB -1.453 17.569 19.000 0.037 0.000 0.822 49 A HN 1.254 nan 8.150 nan 0.000 0.443 50 A N 0.073 122.915 122.820 0.037 0.000 1.877 50 A HA -0.204 4.116 4.320 0.000 0.000 0.216 50 A C 1.797 179.404 177.584 0.038 0.000 1.186 50 A CA 2.012 54.069 52.037 0.033 0.000 0.620 50 A CB -0.657 18.360 19.000 0.027 0.000 0.822 50 A HN 0.469 nan 8.150 nan 0.000 0.443 51 D N -0.442 119.983 120.400 0.043 0.000 2.097 51 D HA -0.119 4.521 4.640 0.000 0.000 0.195 51 D C 2.375 178.717 176.300 0.071 0.000 0.989 51 D CA 2.260 56.291 54.000 0.050 0.000 0.827 51 D CB -0.795 40.035 40.800 0.050 0.000 0.966 51 D HN 0.624 nan 8.370 nan 0.000 0.456 52 T N -1.462 113.140 114.554 0.079 0.000 2.821 52 T HA -0.132 4.218 4.350 0.000 0.000 0.267 52 T C 1.948 176.715 174.700 0.112 0.000 1.046 52 T CA 0.975 63.142 62.100 0.111 0.000 1.139 52 T CB -0.281 68.647 68.868 0.100 0.000 0.871 52 T HN 0.113 nan 8.240 nan 0.000 0.454 53 Q N 0.974 120.820 119.800 0.077 0.000 2.020 53 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 53 Q C 2.849 178.880 176.000 0.051 0.000 0.982 53 Q CA 1.590 57.431 55.803 0.062 0.000 0.838 53 Q CB -0.509 28.254 28.738 0.043 0.000 0.899 53 Q HN 0.725 nan 8.270 nan 0.000 0.423 54 A N 0.593 123.438 122.820 0.041 0.000 1.940 54 A HA -0.185 4.135 4.320 0.000 0.000 0.219 54 A C 1.972 179.570 177.584 0.024 0.000 1.176 54 A CA 1.201 53.252 52.037 0.023 0.000 0.631 54 A CB -0.584 18.427 19.000 0.019 0.000 0.814 54 A HN 0.329 nan 8.150 nan 0.000 0.446 55 I N -0.669 119.934 120.570 0.055 0.000 2.233 55 I HA -0.204 3.966 4.170 0.000 0.000 0.243 55 I C 3.008 179.119 176.117 -0.011 0.000 1.093 55 I CA 0.898 62.225 61.300 0.045 0.000 1.380 55 I CB -0.403 37.679 38.000 0.137 0.000 1.067 55 I HN 0.349 nan 8.210 nan 0.000 0.413 56 A N 0.763 123.645 122.820 0.103 0.000 1.883 56 A HA -0.277 4.043 4.320 0.000 0.000 0.217 56 A C 1.913 179.494 177.584 -0.005 0.000 1.186 56 A CA 2.311 54.409 52.037 0.102 0.000 0.624 56 A CB -0.745 18.374 19.000 0.198 0.000 0.822 56 A HN 0.354 nan 8.150 nan 0.000 0.444 57 D N -0.029 120.377 120.400 0.009 0.000 2.133 57 D HA -0.148 4.492 4.640 0.000 0.000 0.195 57 D C 1.794 178.090 176.300 -0.007 0.000 0.997 57 D CA 1.271 55.269 54.000 -0.003 0.000 0.840 57 D CB -0.333 40.462 40.800 -0.008 0.000 0.947 57 D HN 0.548 nan 8.370 nan 0.000 0.452 58 I N 0.109 120.664 120.570 -0.025 0.000 2.353 58 I HA -0.181 3.989 4.170 0.000 0.000 0.248 58 I C 2.270 178.411 176.117 0.041 0.000 1.119 58 I CA 0.428 61.727 61.300 -0.002 0.000 1.417 58 I CB -0.066 37.933 38.000 -0.001 0.000 1.078 58 I HN -0.092 nan 8.210 nan 0.000 0.421 59 V N 0.790 120.637 119.914 -0.111 0.000 2.295 59 V HA -0.342 3.778 4.120 0.000 0.000 0.246 59 V C 2.513 178.561 176.094 -0.077 0.000 1.049 59 V CA 2.188 64.358 62.300 -0.216 0.000 1.024 59 V CB -0.805 30.529 31.823 -0.816 0.000 0.648 59 V HN 0.523 nan 8.190 nan 0.000 0.447 60 Q N -0.559 119.210 119.800 -0.051 0.000 2.096 60 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 60 Q C 2.255 178.265 176.000 0.017 0.000 0.982 60 Q CA 2.559 58.360 55.803 -0.003 0.000 0.850 60 Q CB -0.443 28.294 28.738 -0.003 0.000 0.901 60 Q HN 0.785 nan 8.270 nan 0.000 0.422 61 Y N 0.088 120.337 120.300 -0.084 0.000 2.181 61 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 61 Y C 2.048 177.890 175.900 -0.096 0.000 1.146 61 Y CA 2.152 60.184 58.100 -0.114 0.000 1.164 61 Y CB -0.407 37.937 38.460 -0.194 0.000 0.982 61 Y HN 0.287 nan 8.280 nan 0.000 0.515 62 H N 0.157 119.073 119.070 -0.257 0.000 2.389 62 H HA -0.082 4.474 4.556 0.000 0.000 0.299 62 H C 2.313 177.526 175.328 -0.190 0.000 1.081 62 H CA 1.890 57.761 56.048 -0.296 0.000 1.345 62 H CB -0.206 29.497 29.762 -0.098 0.000 1.393 62 H HN 0.411 nan 8.280 nan 0.000 0.520 63 L N 0.284 121.501 121.223 -0.010 0.000 2.156 63 L HA -0.104 4.236 4.340 0.000 0.000 0.208 63 L C 2.567 179.461 176.870 0.040 0.000 1.095 63 L CA 0.981 55.809 54.840 -0.021 0.000 0.770 63 L CB -0.294 41.728 42.059 -0.062 0.000 0.914 63 L HN 0.258 nan 8.230 nan 0.000 0.439 64 E N 0.865 121.060 120.200 -0.009 0.000 2.077 64 E HA -0.275 4.075 4.350 0.000 0.000 0.193 64 E C 2.227 178.787 176.600 -0.067 0.000 0.989 64 E CA 1.200 57.598 56.400 -0.003 0.000 0.800 64 E CB -0.030 29.647 29.700 -0.039 0.000 0.746 64 E HN 0.280 nan 8.360 nan 0.000 0.452 65 L N 0.197 121.302 121.223 -0.197 0.000 2.093 65 L HA -0.124 4.216 4.340 0.000 0.000 0.208 65 L C 2.191 178.977 176.870 -0.140 0.000 1.085 65 L CA 1.697 56.411 54.840 -0.210 0.000 0.755 65 L CB -0.673 41.178 42.059 -0.347 0.000 0.904 65 L HN 0.301 nan 8.230 nan 0.000 0.435 66 Y N -0.109 120.099 120.300 -0.153 0.000 2.145 66 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 66 Y C 2.402 178.220 175.900 -0.137 0.000 1.145 66 Y CA 2.475 60.526 58.100 -0.082 0.000 1.148 66 Y CB -0.540 37.929 38.460 0.015 0.000 0.981 66 Y HN 0.181 nan 8.280 nan 0.000 0.507 67 T N -0.382 114.270 114.554 0.164 0.000 2.720 67 T HA -0.215 4.135 4.350 0.000 0.000 0.268 67 T C 2.027 176.689 174.700 -0.063 0.000 1.037 67 T CA 1.743 63.908 62.100 0.108 0.000 1.144 67 T CB -0.519 68.471 68.868 0.203 0.000 0.864 67 T HN 0.367 nan 8.240 nan 0.000 0.444 68 S N 1.414 117.047 115.700 -0.111 0.000 2.383 68 S HA -0.165 4.305 4.470 0.000 0.000 0.229 68 S C 2.185 176.628 174.600 -0.262 0.000 1.030 68 S CA 1.225 59.335 58.200 -0.149 0.000 1.002 68 S CB -0.278 62.836 63.200 -0.143 0.000 0.829 68 S HN 0.609 nan 8.310 nan 0.000 0.467 69 Q N -1.205 118.292 119.800 -0.505 0.000 2.226 69 Q HA 0.156 4.496 4.340 0.000 0.000 0.199 69 Q C -0.105 175.414 176.000 -0.801 0.000 0.945 69 Q CA 0.632 55.945 55.803 -0.817 0.000 0.861 69 Q CB 0.244 28.096 28.738 -1.476 0.000 0.953 69 Q HN 0.600 nan 8.270 nan 0.000 0.490 73 T N 3.124 117.790 114.554 0.187 0.000 2.908 73 T HA 0.395 4.745 4.350 0.000 0.000 0.301 73 T C -1.912 172.884 174.700 0.160 0.000 1.019 73 T CA 0.182 62.386 62.100 0.174 0.000 1.152 73 T CB 0.889 69.856 68.868 0.166 0.000 0.966 73 T HN 0.483 nan 8.240 nan 0.000 0.540 74 P HA 0.295 nan 4.420 nan 0.000 0.286 74 P C -0.278 176.897 177.300 -0.209 0.000 1.261 74 P CA -0.704 62.216 63.100 -0.300 0.000 0.821 74 P CB 1.012 32.249 31.700 -0.770 0.000 1.013 75 S N 0.755 116.349 115.700 -0.177 0.000 2.624 75 S HA 0.131 4.601 4.470 0.000 0.000 0.263 75 S C 1.269 175.794 174.600 -0.124 0.000 1.287 75 S CA -0.071 58.066 58.200 -0.104 0.000 0.990 75 S CB -0.299 62.855 63.200 -0.076 0.000 0.950 75 S HN 0.455 nan 8.310 nan 0.000 0.561 76 T N 0.580 115.104 114.554 -0.050 0.000 2.867 76 T HA -0.068 4.282 4.350 0.000 0.000 0.268 76 T C 1.622 176.191 174.700 -0.220 0.000 1.057 76 T CA 1.485 63.569 62.100 -0.026 0.000 1.136 76 T CB -0.440 68.503 68.868 0.126 0.000 0.874 76 T HN 0.797 nan 8.240 nan 0.000 0.466 77 E N 0.601 120.651 120.200 -0.249 0.000 2.051 77 E HA -0.157 4.193 4.350 0.000 0.000 0.192 77 E C 2.165 178.534 176.600 -0.386 0.000 0.991 77 E CA 1.308 57.419 56.400 -0.481 0.000 0.799 77 E CB -0.062 29.528 29.700 -0.183 0.000 0.748 77 E HN 0.341 nan 8.360 nan 0.000 0.449 78 T N 0.495 114.887 114.554 -0.271 0.000 2.720 78 T HA -0.164 4.186 4.350 0.000 0.000 0.268 78 T C 1.769 176.315 174.700 -0.257 0.000 1.037 78 T CA 1.333 63.268 62.100 -0.276 0.000 1.144 78 T CB -0.252 68.391 68.868 -0.374 0.000 0.864 78 T HN 0.329 nan 8.240 nan 0.000 0.444 79 A N 1.269 123.958 122.820 -0.219 0.000 1.898 79 A HA 0.195 4.515 4.320 0.000 0.000 0.216 79 A C 2.601 180.217 177.584 0.053 0.000 1.181 79 A CA 1.723 53.714 52.037 -0.077 0.000 0.620 79 A CB -1.002 18.006 19.000 0.013 0.000 0.819 79 A HN 0.504 nan 8.150 nan 0.000 0.442 80 A N -0.922 121.824 122.820 -0.124 0.000 2.067 80 A HA -0.040 4.280 4.320 0.000 0.000 0.219 80 A C 2.380 179.921 177.584 -0.071 0.000 1.158 80 A CA 1.973 53.930 52.037 -0.134 0.000 0.661 80 A CB -0.644 17.987 19.000 -0.615 0.000 0.801 80 A HN 0.545 nan 8.150 nan 0.000 0.452 81 S N -0.859 114.758 115.700 -0.137 0.000 2.395 81 S HA -0.065 4.405 4.470 0.000 0.000 0.225 81 S C 1.850 176.410 174.600 -0.067 0.000 1.027 81 S CA 1.295 59.430 58.200 -0.108 0.000 0.965 81 S CB -0.325 62.788 63.200 -0.145 0.000 0.812 81 S HN 0.273 nan 8.310 nan 0.000 0.482 82 V N 1.246 121.107 119.914 -0.089 0.000 2.358 82 V HA -0.062 4.058 4.120 0.000 0.000 0.246 82 V C 2.046 178.092 176.094 -0.079 0.000 1.047 82 V CA 1.730 63.946 62.300 -0.140 0.000 1.035 82 V CB -0.884 30.806 31.823 -0.221 0.000 0.658 82 V HN 0.460 nan 8.190 nan 0.000 0.452 83 F N 0.719 120.645 119.950 -0.040 0.000 2.069 83 F HA -0.178 4.349 4.527 0.000 0.000 0.298 83 F C 2.548 178.355 175.800 0.011 0.000 1.113 83 F CA 2.148 60.149 58.000 0.002 0.000 1.214 83 F CB -0.462 38.541 39.000 0.005 0.000 0.978 83 F HN 0.006 nan 8.300 nan 0.000 0.474 84 K N 0.682 121.202 120.400 0.200 0.000 2.063 84 K HA -0.254 4.066 4.320 0.000 0.000 0.208 84 K C 2.021 178.684 176.600 0.105 0.000 1.048 84 K CA 1.902 58.259 56.287 0.116 0.000 0.928 84 K CB -0.340 32.179 32.500 0.031 0.000 0.713 84 K HN 0.176 nan 8.250 nan 0.000 0.442 85 E N 0.898 121.131 120.200 0.055 0.000 2.051 85 E HA -0.106 4.244 4.350 0.000 0.000 0.192 85 E C 2.177 178.834 176.600 0.095 0.000 0.991 85 E CA 1.238 57.672 56.400 0.056 0.000 0.799 85 E CB -0.248 29.443 29.700 -0.014 0.000 0.748 85 E HN 0.324 nan 8.360 nan 0.000 0.449 86 L N -0.581 120.683 121.223 0.068 0.000 2.017 86 L HA -0.247 4.093 4.340 0.000 0.000 0.208 86 L C 2.568 179.499 176.870 0.102 0.000 1.073 86 L CA 1.259 56.142 54.840 0.072 0.000 0.745 86 L CB -0.395 41.692 42.059 0.046 0.000 0.894 86 L HN 0.307 nan 8.230 nan 0.000 0.432 87 C N -1.647 117.736 119.300 0.140 0.000 2.440 87 C HA -0.193 4.267 4.460 0.000 0.000 0.278 87 C C 2.679 177.755 174.990 0.144 0.000 1.295 87 C CA 0.364 59.466 59.018 0.141 0.000 1.738 87 C CB -0.783 27.056 27.740 0.165 0.000 1.987 87 C HN 0.524 nan 8.230 nan 0.000 0.492 88 Y N 1.882 122.205 120.300 0.038 0.000 2.176 88 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 88 Y C 2.435 178.348 175.900 0.021 0.000 1.122 88 Y CA 1.829 59.944 58.100 0.026 0.000 1.128 88 Y CB -0.272 38.197 38.460 0.015 0.000 1.005 88 Y HN 0.108 nan 8.280 nan 0.000 0.509 89 E N 0.555 120.806 120.200 0.085 0.000 2.209 89 E HA -0.155 4.195 4.350 0.000 0.000 0.196 89 E C 0.575 177.138 176.600 -0.062 0.000 0.993 89 E CA 1.213 57.605 56.400 -0.013 0.000 0.819 89 E CB -0.221 29.526 29.700 0.078 0.000 0.745 89 E HN 0.466 nan 8.360 nan 0.000 0.477 90 N N -0.130 118.552 118.700 -0.030 0.000 2.338 90 N HA 0.013 4.753 4.740 0.000 0.000 0.251 90 N C 0.642 176.133 175.510 -0.032 0.000 1.199 90 N CA 0.060 53.095 53.050 -0.025 0.000 0.879 90 N CB 0.584 39.076 38.487 0.009 0.000 1.159 90 N HN 0.254 nan 8.380 nan 0.000 0.514 91 K N -0.314 120.042 120.400 -0.074 0.000 2.160 91 K HA -0.098 4.222 4.320 0.000 0.000 0.206 91 K C 0.280 176.856 176.600 -0.039 0.000 1.047 91 K CA 0.931 57.184 56.287 -0.055 0.000 0.930 91 K CB 0.062 32.497 32.500 -0.109 0.000 0.720 91 K HN -0.054 nan 8.250 nan 0.000 0.450 95 L N 0.496 121.728 121.223 0.015 0.000 2.371 95 L HA 0.622 4.962 4.340 0.000 0.000 0.262 95 L C -0.334 176.555 176.870 0.032 0.000 1.006 95 L CA -0.432 54.425 54.840 0.029 0.000 0.818 95 L CB 2.454 44.538 42.059 0.042 0.000 1.354 95 L HN -0.159 nan 8.230 nan 0.000 0.415 96 T N 1.499 116.076 114.554 0.039 0.000 3.305 96 T HA 0.579 4.929 4.350 0.000 0.000 0.348 96 T C -0.594 174.136 174.700 0.048 0.000 1.394 96 T CA -0.394 61.729 62.100 0.039 0.000 1.549 96 T CB 0.927 69.814 68.868 0.032 0.000 0.962 96 T HN 0.585 nan 8.240 nan 0.000 0.609 97 A N 1.423 124.278 122.820 0.059 0.000 2.375 97 A HA 0.801 5.121 4.320 0.000 0.000 0.291 97 A C 0.323 177.945 177.584 0.064 0.000 1.160 97 A CA -0.839 51.240 52.037 0.069 0.000 0.747 97 A CB 0.955 20.012 19.000 0.096 0.000 1.170 97 A HN 0.687 nan 8.150 nan 0.000 0.458 98 G N 2.111 110.940 108.800 0.049 0.000 2.428 98 G HA2 0.563 4.523 3.960 0.000 0.000 0.320 98 G HA3 0.563 4.523 3.960 0.000 0.000 0.320 98 G C -0.606 174.306 174.900 0.019 0.000 1.098 98 G CA -0.235 44.888 45.100 0.039 0.000 0.984 98 G HN 0.641 nan 8.290 nan 0.000 0.444 99 I N 2.926 123.495 120.570 -0.003 0.000 2.509 99 I HA 0.379 4.549 4.170 0.000 0.000 0.293 99 I C -0.527 175.529 176.117 -0.103 0.000 1.020 99 I CA -1.003 60.249 61.300 -0.079 0.000 1.088 99 I CB 2.368 40.264 38.000 -0.173 0.000 1.267 99 I HN 0.143 nan 8.210 nan 0.000 0.430 100 I N 6.461 126.969 120.570 -0.103 0.000 2.354 100 I HA 0.360 4.530 4.170 0.000 0.000 0.292 100 I C -0.221 175.839 176.117 -0.095 0.000 0.989 100 I CA -0.679 60.585 61.300 -0.060 0.000 1.188 100 I CB 1.614 39.609 38.000 -0.009 0.000 1.342 100 I HN 0.131 nan 8.210 nan 0.000 0.457 101 V N 5.582 125.467 119.914 -0.047 0.000 2.398 101 V HA 0.775 4.895 4.120 0.000 0.000 0.286 101 V C 0.275 176.462 176.094 0.155 0.000 1.026 101 V CA -0.511 61.784 62.300 -0.008 0.000 0.868 101 V CB 1.539 33.339 31.823 -0.038 0.000 0.982 101 V HN 0.892 nan 8.190 nan 0.000 0.443 102 A N 3.569 126.495 122.820 0.177 0.000 2.422 102 A HA 0.978 5.298 4.320 0.000 0.000 0.302 102 A C -0.135 177.597 177.584 0.247 0.000 1.041 102 A CA -0.090 52.071 52.037 0.208 0.000 0.708 102 A CB 1.971 21.075 19.000 0.173 0.000 1.257 102 A HN 1.189 nan 8.150 nan 0.000 0.414 103 G N -0.262 108.680 108.800 0.237 0.000 2.690 103 G HA2 0.540 4.500 3.960 0.000 0.000 0.293 103 G HA3 0.540 4.500 3.960 0.000 0.000 0.293 103 G C -1.897 173.133 174.900 0.217 0.000 1.399 103 G CA -0.467 44.781 45.100 0.246 0.000 0.890 103 G HN 1.048 nan 8.290 nan 0.000 0.485 104 Y N 1.243 121.624 120.300 0.135 0.000 2.331 104 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 104 Y C 0.143 176.096 175.900 0.088 0.000 0.992 104 Y CA -0.285 57.868 58.100 0.087 0.000 1.121 104 Y CB 2.204 40.702 38.460 0.064 0.000 1.184 104 Y HN 0.728 nan 8.280 nan 0.000 0.469 105 D N 1.324 121.156 120.400 -0.947 0.000 3.351 105 D HA 0.124 4.764 4.640 0.000 0.000 0.189 105 D C 0.333 176.081 176.300 -0.919 0.000 1.205 105 D CA 0.688 54.301 54.000 -0.645 0.000 1.458 105 D CB 0.277 40.914 40.800 -0.272 0.000 1.026 105 D HN 0.638 nan 8.370 nan 0.000 0.166 106 N N 0.646 119.275 118.700 -0.120 0.000 2.743 106 N HA -0.383 4.357 4.740 0.000 0.000 0.237 106 N C 0.688 176.125 175.510 -0.122 0.000 1.049 106 N CA 1.833 54.828 53.050 -0.093 0.000 1.006 106 N CB -0.562 37.889 38.487 -0.061 0.000 1.135 106 N HN 0.619 nan 8.380 nan 0.000 0.605 107 K N -1.239 119.018 120.400 -0.238 0.000 2.546 107 K HA -0.228 4.092 4.320 0.000 0.000 0.155 107 K C 0.318 176.822 176.600 -0.161 0.000 1.219 107 K CA 1.883 58.051 56.287 -0.200 0.000 0.377 107 K CB -1.632 30.844 32.500 -0.039 0.000 0.691 107 K HN 0.297 nan 8.250 nan 0.000 0.744 108 G N 1.409 110.208 108.800 -0.002 0.000 2.367 108 G HA2 0.548 4.508 3.960 0.000 0.000 0.314 108 G HA3 0.548 4.508 3.960 0.000 0.000 0.314 108 G C -1.164 173.764 174.900 0.046 0.000 1.130 108 G CA -0.297 44.843 45.100 0.067 0.000 0.864 108 G HN 0.442 nan 8.290 nan 0.000 0.486 109 E N 0.149 120.396 120.200 0.078 0.000 2.340 109 E HA 0.518 4.868 4.350 0.000 0.000 0.273 109 E C -1.374 175.253 176.600 0.046 0.000 0.891 109 E CA -0.756 55.666 56.400 0.036 0.000 0.757 109 E CB 3.153 32.929 29.700 0.126 0.000 1.231 109 E HN 0.249 nan 8.360 nan 0.000 0.439 110 V N 2.780 122.610 119.914 -0.140 0.000 2.577 110 V HA 0.382 4.502 4.120 0.000 0.000 0.303 110 V C -1.611 174.287 176.094 -0.327 0.000 1.042 110 V CA -0.774 61.473 62.300 -0.088 0.000 0.872 110 V CB 1.127 32.928 31.823 -0.035 0.000 0.998 110 V HN 0.573 nan 8.190 nan 0.000 0.423 111 Y N 1.711 122.011 120.300 -0.000 0.000 2.338 111 Y HA 0.579 5.129 4.550 0.000 0.000 0.333 111 Y C 0.414 176.303 175.900 -0.018 0.000 0.968 111 Y CA -0.559 57.537 58.100 -0.008 0.000 1.123 111 Y CB 2.263 40.715 38.460 -0.012 0.000 1.165 111 Y HN 0.529 nan 8.280 nan 0.000 0.452 112 T N 5.091 119.717 114.554 0.120 0.000 2.795 112 T HA 0.653 5.003 4.350 0.000 0.000 0.282 112 T C -0.606 174.181 174.700 0.144 0.000 0.980 112 T CA -0.450 61.702 62.100 0.087 0.000 1.012 112 T CB 0.110 68.998 68.868 0.033 0.000 0.936 112 T HN 0.535 nan 8.240 nan 0.000 0.457 113 I N 8.759 129.383 120.570 0.089 0.000 2.502 113 I HA 0.322 4.492 4.170 0.000 0.000 0.276 113 I C -1.963 174.213 176.117 0.099 0.000 1.057 113 I CA -2.196 59.167 61.300 0.104 0.000 1.163 113 I CB 1.695 39.736 38.000 0.069 0.000 1.288 113 I HN 0.459 nan 8.210 nan 0.000 0.479 114 P HA 0.103 nan 4.420 nan 0.000 0.277 114 P C 0.970 178.326 177.300 0.094 0.000 1.276 114 P CA -0.498 62.660 63.100 0.096 0.000 0.788 114 P CB 1.382 33.140 31.700 0.096 0.000 1.114 115 L N 0.739 122.005 121.223 0.071 0.000 1.997 115 L HA -0.176 4.164 4.340 0.000 0.000 0.216 115 L C 2.818 179.733 176.870 0.076 0.000 1.074 115 L CA 2.804 57.682 54.840 0.064 0.000 0.763 115 L CB -2.243 39.843 42.059 0.044 0.000 0.890 115 L HN 0.612 nan 8.230 nan 0.000 0.434 116 G N -2.199 106.654 108.800 0.088 0.000 2.462 116 G HA2 0.073 4.033 3.960 0.000 0.000 0.220 116 G HA3 0.073 4.033 3.960 0.000 0.000 0.220 116 G C 1.226 176.220 174.900 0.155 0.000 1.121 116 G CA 1.017 46.179 45.100 0.103 0.000 0.758 116 G HN 0.792 nan 8.290 nan 0.000 0.559 117 G N -1.124 107.779 108.800 0.173 0.000 2.175 117 G HA2 -0.067 3.893 3.960 0.000 0.000 0.182 117 G HA3 -0.067 3.893 3.960 0.000 0.000 0.182 117 G C 0.477 175.481 174.900 0.173 0.000 1.003 117 G CA 0.669 45.903 45.100 0.222 0.000 0.666 117 G HN 1.399 nan 8.290 nan 0.000 0.506 118 S N -0.701 115.074 115.700 0.125 0.000 2.645 118 S HA 0.807 5.277 4.470 0.000 0.000 0.266 118 S C 0.223 174.763 174.600 -0.100 0.000 1.258 118 S CA -0.031 58.159 58.200 -0.016 0.000 0.990 118 S CB 2.396 65.610 63.200 0.023 0.000 0.967 118 S HN 1.319 nan 8.310 nan 0.000 0.556 119 V N 1.077 120.801 119.914 -0.318 0.000 2.769 119 V HA 0.589 4.709 4.120 0.000 0.000 0.312 119 V C -0.758 175.004 176.094 -0.554 0.000 1.061 119 V CA -0.747 61.413 62.300 -0.233 0.000 0.931 119 V CB 1.416 33.194 31.823 -0.075 0.000 1.010 119 V HN 0.991 nan 8.190 nan 0.000 0.433 120 H N 2.255 121.365 119.070 0.067 0.000 3.018 120 H HA 0.390 4.946 4.556 0.000 0.000 0.334 120 H C -0.915 174.386 175.328 -0.044 0.000 0.983 120 H CA -0.685 55.368 56.048 0.009 0.000 1.363 120 H CB 2.426 32.173 29.762 -0.024 0.000 1.668 120 H HN 0.696 nan 8.280 nan 0.000 0.513 121 K N 4.555 124.935 120.400 -0.034 0.000 2.248 121 K HA 0.530 4.850 4.320 0.000 0.000 0.281 121 K C -1.020 175.452 176.600 -0.214 0.000 1.054 121 K CA -0.305 55.786 56.287 -0.327 0.000 0.903 121 K CB 0.542 32.798 32.500 -0.405 0.000 1.077 121 K HN 0.452 nan 8.250 nan 0.000 0.474 122 L N 4.652 125.728 121.223 -0.246 0.000 2.403 122 L HA 0.430 4.770 4.340 0.000 0.000 0.253 122 L C -2.005 174.765 176.870 -0.167 0.000 1.045 122 L CA -2.237 52.486 54.840 -0.195 0.000 0.845 122 L CB 2.078 43.986 42.059 -0.250 0.000 1.447 122 L HN 0.462 nan 8.230 nan 0.000 0.411 123 P HA -0.047 nan 4.420 nan 0.000 0.221 123 P C -1.282 176.023 177.300 0.008 0.000 1.150 123 P CA 1.115 64.224 63.100 0.015 0.000 0.800 123 P CB 0.132 31.905 31.700 0.123 0.000 0.787 124 Y N -3.934 116.170 120.300 -0.326 0.000 2.702 124 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 124 Y C -2.079 173.693 175.900 -0.215 0.000 1.203 124 Y CA -1.901 56.039 58.100 -0.268 0.000 1.072 124 Y CB 0.383 38.572 38.460 -0.451 0.000 1.327 124 Y HN -0.127 nan 8.280 nan 0.000 0.456 125 A N 2.261 124.945 122.820 -0.227 0.000 2.594 125 A HA 0.824 5.144 4.320 0.000 0.000 0.295 125 A C -1.574 175.949 177.584 -0.103 0.000 1.071 125 A CA -0.507 51.343 52.037 -0.311 0.000 0.685 125 A CB 1.335 20.218 19.000 -0.194 0.000 1.285 125 A HN 1.361 nan 8.150 nan 0.000 0.405 126 I N -1.586 118.886 120.570 -0.164 0.000 2.785 126 I HA 0.996 5.166 4.170 0.000 0.000 0.302 126 I C -0.168 175.890 176.117 -0.099 0.000 1.069 126 I CA -0.963 60.269 61.300 -0.113 0.000 1.045 126 I CB 2.163 40.052 38.000 -0.185 0.000 1.236 126 I HN 1.163 nan 8.210 nan 0.000 0.429 127 A N 2.853 125.647 122.820 -0.043 0.000 2.581 127 A HA 0.978 5.298 4.320 0.000 0.000 0.290 127 A C -0.254 177.339 177.584 0.014 0.000 1.119 127 A CA -0.321 51.715 52.037 -0.003 0.000 0.670 127 A CB 0.911 19.912 19.000 0.001 0.000 1.280 127 A HN 2.297 nan 8.150 nan 0.000 0.425 128 G N -0.884 107.932 108.800 0.027 0.000 2.619 128 G HA2 0.313 4.273 3.960 0.000 0.000 0.686 128 G HA3 0.313 4.273 3.960 0.000 0.000 0.686 128 G C 0.740 175.660 174.900 0.033 0.000 1.256 128 G CA 0.391 45.511 45.100 0.032 0.000 0.826 128 G HN 2.248 nan 8.290 nan 0.000 0.619 129 S N -0.640 115.083 115.700 0.039 0.000 2.402 129 S HA -0.016 4.454 4.470 0.000 0.000 0.233 129 S C 2.463 177.086 174.600 0.039 0.000 1.030 129 S CA 2.171 60.391 58.200 0.033 0.000 1.003 129 S CB -0.363 62.877 63.200 0.067 0.000 0.813 129 S HN 2.181 nan 8.310 nan 0.000 0.477 130 G N 1.472 110.337 108.800 0.108 0.000 2.572 130 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 130 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 130 G C 1.605 176.591 174.900 0.145 0.000 1.133 130 G CA 0.729 45.960 45.100 0.218 0.000 0.791 130 G HN 0.745 nan 8.290 nan 0.000 0.538 131 S N 1.444 117.178 115.700 0.056 0.000 2.383 131 S HA -0.232 4.238 4.470 0.000 0.000 0.229 131 S C 2.480 177.153 174.600 0.122 0.000 1.030 131 S CA 2.246 60.471 58.200 0.041 0.000 1.002 131 S CB -1.203 62.006 63.200 0.014 0.000 0.829 131 S HN 0.519 nan 8.310 nan 0.000 0.467 132 T N -0.236 114.325 114.554 0.012 0.000 2.737 132 T HA -0.125 4.225 4.350 0.000 0.000 0.269 132 T C 1.379 176.057 174.700 -0.036 0.000 1.040 132 T CA 1.349 63.420 62.100 -0.048 0.000 1.142 132 T CB -1.054 67.522 68.868 -0.488 0.000 0.861 132 T HN 0.399 nan 8.240 nan 0.000 0.456 133 F N 2.079 122.136 119.950 0.178 0.000 2.502 133 F HA 0.307 4.834 4.527 0.000 0.000 0.298 133 F C 1.886 177.779 175.800 0.154 0.000 1.111 133 F CA -0.303 57.769 58.000 0.119 0.000 1.445 133 F CB -0.568 38.511 39.000 0.132 0.000 1.081 133 F HN 0.390 nan 8.300 nan 0.000 0.558 134 I N -5.107 115.646 120.570 0.305 0.000 3.856 134 I HA 0.184 4.354 4.170 0.000 0.000 0.330 134 I C 1.069 177.313 176.117 0.211 0.000 1.546 134 I CA -0.220 61.229 61.300 0.250 0.000 1.132 134 I CB -0.764 37.329 38.000 0.155 0.000 1.157 134 I HN -0.100 nan 8.210 nan 0.000 0.440 135 Y N 2.481 122.868 120.300 0.144 0.000 2.163 135 Y HA -0.014 4.536 4.550 0.000 0.000 0.288 135 Y C 2.653 178.648 175.900 0.158 0.000 1.136 135 Y CA 2.305 60.481 58.100 0.127 0.000 1.147 135 Y CB -0.220 38.271 38.460 0.053 0.000 0.987 135 Y HN 0.340 nan 8.280 nan 0.000 0.509 136 G N -1.543 107.439 108.800 0.304 0.000 2.404 136 G HA2 -0.326 3.634 3.960 0.000 0.000 0.215 136 G HA3 -0.326 3.634 3.960 0.000 0.000 0.215 136 G C 1.511 176.543 174.900 0.220 0.000 1.174 136 G CA 0.856 46.090 45.100 0.223 0.000 0.780 136 G HN 0.455 nan 8.290 nan 0.000 0.537 137 Y N 0.997 121.389 120.300 0.155 0.000 2.097 137 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 137 Y C 2.923 178.937 175.900 0.190 0.000 1.152 137 Y CA 1.813 60.004 58.100 0.152 0.000 1.136 137 Y CB -0.567 37.979 38.460 0.143 0.000 0.975 137 Y HN 0.246 nan 8.280 nan 0.000 0.498 138 C N 0.035 119.537 119.300 0.336 0.000 2.425 138 C HA -0.152 4.308 4.460 0.000 0.000 0.277 138 C C 2.442 177.589 174.990 0.262 0.000 1.280 138 C CA 1.456 60.687 59.018 0.354 0.000 1.744 138 C CB -1.215 26.725 27.740 0.333 0.000 1.989 138 C HN 0.687 nan 8.230 nan 0.000 0.491 139 D N 0.456 120.995 120.400 0.232 0.000 2.178 139 D HA -0.097 4.543 4.640 0.000 0.000 0.202 139 D C 2.165 178.529 176.300 0.106 0.000 0.974 139 D CA 1.064 55.193 54.000 0.215 0.000 0.841 139 D CB 0.003 40.921 40.800 0.196 0.000 0.953 139 D HN 0.269 nan 8.370 nan 0.000 0.478 140 K N -0.233 120.183 120.400 0.027 0.000 2.361 140 K HA 0.097 4.417 4.320 0.000 0.000 0.196 140 K C 0.714 177.228 176.600 -0.144 0.000 1.039 140 K CA 0.403 56.658 56.287 -0.053 0.000 1.001 140 K CB 0.133 32.592 32.500 -0.067 0.000 0.795 140 K HN 0.183 nan 8.250 nan 0.000 0.495 141 N N -0.552 118.038 118.700 -0.183 0.000 2.171 141 N HA 0.056 4.796 4.740 0.000 0.000 0.212 141 N C -0.423 174.846 175.510 -0.402 0.000 1.184 141 N CA -0.261 52.638 53.050 -0.251 0.000 0.888 141 N CB 0.359 38.653 38.487 -0.323 0.000 1.038 141 N HN -0.014 nan 8.380 nan 0.000 0.517 142 F N 1.767 121.379 119.950 -0.564 0.000 2.384 142 F HA 0.487 5.014 4.527 0.000 0.000 0.338 142 F C -0.005 175.501 175.800 -0.491 0.000 1.103 142 F CA -0.525 56.925 58.000 -0.917 0.000 1.157 142 F CB 0.613 39.018 39.000 -0.992 0.000 1.167 142 F HN -0.249 nan 8.300 nan 0.000 0.529 143 R N 3.801 123.305 120.500 -1.659 0.000 2.698 143 R HA 0.254 4.594 4.340 0.000 0.000 0.275 143 R C -1.109 174.332 176.300 -1.432 0.000 1.001 143 R CA -1.042 54.383 56.100 -1.125 0.000 0.896 143 R CB 2.174 32.111 30.300 -0.605 0.000 1.218 143 R HN 0.682 nan 8.270 nan 0.000 0.462 144 E N 0.942 120.687 120.200 -0.758 0.000 2.373 144 E HA 0.074 4.424 4.350 0.000 0.000 0.263 144 E C -0.468 176.004 176.600 -0.214 0.000 1.073 144 E CA -0.125 56.059 56.400 -0.360 0.000 0.894 144 E CB 0.450 30.108 29.700 -0.070 0.000 1.008 144 E HN 0.510 nan 8.360 nan 0.000 0.420 145 N N 1.188 119.848 118.700 -0.067 0.000 2.727 145 N HA -0.229 4.511 4.740 0.000 0.000 0.249 145 N C -0.645 174.859 175.510 -0.010 0.000 1.048 145 N CA 0.190 53.232 53.050 -0.014 0.000 0.714 145 N CB -0.954 37.517 38.487 -0.028 0.000 0.959 145 N HN 0.381 nan 8.380 nan 0.000 0.544 146 M N -0.180 119.412 119.600 -0.013 0.000 2.036 146 M HA 0.178 4.658 4.480 0.000 0.000 0.276 146 M C 1.199 177.581 176.300 0.137 0.000 1.262 146 M CA -0.074 55.210 55.300 -0.026 0.000 1.097 146 M CB 0.434 32.960 32.600 -0.124 0.000 1.386 146 M HN 0.294 nan 8.290 nan 0.000 0.482 147 S N -0.621 115.124 115.700 0.075 0.000 2.693 147 S HA 0.270 4.740 4.470 0.000 0.000 0.276 147 S C 0.675 175.279 174.600 0.007 0.000 1.192 147 S CA -0.913 57.371 58.200 0.140 0.000 0.994 147 S CB 1.408 64.640 63.200 0.053 0.000 1.012 147 S HN 0.774 nan 8.310 nan 0.000 0.550 148 K N 0.913 121.318 120.400 0.008 0.000 2.089 148 K HA -0.250 4.070 4.320 0.000 0.000 0.210 148 K C 1.652 178.091 176.600 -0.268 0.000 1.048 148 K CA 2.223 58.288 56.287 -0.370 0.000 0.926 148 K CB -0.416 32.039 32.500 -0.074 0.000 0.714 148 K HN 0.810 nan 8.250 nan 0.000 0.448 149 E N 0.481 120.613 120.200 -0.114 0.000 2.072 149 E HA -0.168 4.182 4.350 0.000 0.000 0.191 149 E C 1.943 178.503 176.600 -0.067 0.000 0.985 149 E CA 1.489 57.843 56.400 -0.076 0.000 0.801 149 E CB -0.049 29.629 29.700 -0.036 0.000 0.750 149 E HN 0.449 nan 8.360 nan 0.000 0.452 150 E N 0.433 120.591 120.200 -0.070 0.000 2.153 150 E HA -0.129 4.221 4.350 0.000 0.000 0.194 150 E C 1.985 178.564 176.600 -0.034 0.000 0.988 150 E CA 1.425 57.792 56.400 -0.055 0.000 0.811 150 E CB -0.092 29.562 29.700 -0.078 0.000 0.746 150 E HN 0.205 nan 8.360 nan 0.000 0.466 151 T N 0.796 115.285 114.554 -0.108 0.000 2.770 151 T HA -0.095 4.255 4.350 0.000 0.000 0.263 151 T C 2.141 176.842 174.700 0.001 0.000 1.039 151 T CA 0.807 62.867 62.100 -0.065 0.000 1.142 151 T CB -0.184 68.477 68.868 -0.344 0.000 0.868 151 T HN -0.029 nan 8.240 nan 0.000 0.435 152 V N 2.182 122.037 119.914 -0.098 0.000 2.392 152 V HA -0.189 3.931 4.120 0.000 0.000 0.249 152 V C 2.290 178.407 176.094 0.038 0.000 1.059 152 V CA 1.757 64.027 62.300 -0.051 0.000 1.051 152 V CB -0.544 31.232 31.823 -0.078 0.000 0.658 152 V HN 0.427 nan 8.190 nan 0.000 0.455 153 D N -0.842 119.608 120.400 0.084 0.000 2.149 153 D HA -0.129 4.511 4.640 0.000 0.000 0.201 153 D C 1.838 178.329 176.300 0.318 0.000 0.972 153 D CA 1.004 55.123 54.000 0.198 0.000 0.835 153 D CB -0.240 40.646 40.800 0.144 0.000 0.966 153 D HN 0.463 nan 8.370 nan 0.000 0.476 154 F N 1.518 121.510 119.950 0.070 0.000 2.102 154 F HA -0.101 4.426 4.527 0.000 0.000 0.298 154 F C 2.078 177.966 175.800 0.147 0.000 1.105 154 F CA 1.121 59.178 58.000 0.095 0.000 1.239 154 F CB -0.429 38.584 39.000 0.021 0.000 0.991 154 F HN -0.136 nan 8.300 nan 0.000 0.474 155 I N 0.206 120.751 120.570 -0.042 0.000 2.315 155 I HA -0.275 3.896 4.170 0.000 0.000 0.248 155 I C 2.508 178.560 176.117 -0.107 0.000 1.117 155 I CA 1.507 62.703 61.300 -0.173 0.000 1.404 155 I CB -0.516 37.453 38.000 -0.051 0.000 1.071 155 I HN 0.139 nan 8.210 nan 0.000 0.419 156 K N 0.279 120.667 120.400 -0.020 0.000 2.057 156 K HA -0.212 4.108 4.320 0.000 0.000 0.206 156 K C 2.128 178.659 176.600 -0.115 0.000 1.050 156 K CA 1.600 57.851 56.287 -0.060 0.000 0.935 156 K CB -0.043 32.430 32.500 -0.045 0.000 0.715 156 K HN 0.301 nan 8.250 nan 0.000 0.439 157 H N -0.468 118.554 119.070 -0.082 0.000 2.299 157 H HA 0.007 4.563 4.556 0.000 0.000 0.302 157 H C 2.264 177.421 175.328 -0.284 0.000 1.078 157 H CA 1.915 57.891 56.048 -0.121 0.000 1.323 157 H CB -0.160 29.624 29.762 0.037 0.000 1.381 157 H HN 0.122 nan 8.280 nan 0.000 0.498 158 S N 0.296 115.904 115.700 -0.152 0.000 2.353 158 S HA -0.146 4.324 4.470 0.000 0.000 0.222 158 S C 2.214 176.702 174.600 -0.186 0.000 1.035 158 S CA 1.271 59.317 58.200 -0.256 0.000 1.025 158 S CB -0.387 62.607 63.200 -0.343 0.000 0.902 158 S HN 0.261 nan 8.310 nan 0.000 0.440 159 L N 1.745 122.875 121.223 -0.155 0.000 2.201 159 L HA -0.078 4.262 4.340 0.000 0.000 0.212 159 L C 2.706 179.510 176.870 -0.110 0.000 1.105 159 L CA 1.248 56.026 54.840 -0.103 0.000 0.775 159 L CB -0.781 41.225 42.059 -0.088 0.000 0.913 159 L HN 0.451 nan 8.230 nan 0.000 0.440 160 S N -1.154 114.453 115.700 -0.154 0.000 2.402 160 S HA -0.174 4.296 4.470 0.000 0.000 0.229 160 S C 1.942 176.432 174.600 -0.183 0.000 1.021 160 S CA 0.535 58.631 58.200 -0.173 0.000 0.974 160 S CB -0.165 62.907 63.200 -0.215 0.000 0.800 160 S HN 0.367 nan 8.310 nan 0.000 0.484 161 Q N 1.346 121.040 119.800 -0.177 0.000 2.079 161 Q HA 0.157 4.498 4.340 0.000 0.000 0.200 161 Q C 2.623 178.636 176.000 0.022 0.000 0.974 161 Q CA 1.577 57.310 55.803 -0.116 0.000 0.840 161 Q CB -0.941 27.731 28.738 -0.109 0.000 0.898 161 Q HN 0.720 nan 8.270 nan 0.000 0.430 162 A N 0.842 123.694 122.820 0.054 0.000 1.902 162 A HA -0.150 4.170 4.320 0.000 0.000 0.217 162 A C 2.152 179.795 177.584 0.098 0.000 1.181 162 A CA 1.139 53.278 52.037 0.170 0.000 0.623 162 A CB -0.683 18.388 19.000 0.118 0.000 0.818 162 A HN 0.324 nan 8.150 nan 0.000 0.443 163 I N -0.619 119.942 120.570 -0.015 0.000 2.286 163 I HA -0.248 3.922 4.170 0.000 0.000 0.248 163 I C 2.521 178.555 176.117 -0.138 0.000 1.115 163 I CA 1.764 63.030 61.300 -0.056 0.000 1.392 163 I CB -0.195 37.754 38.000 -0.085 0.000 1.065 163 I HN 0.419 nan 8.210 nan 0.000 0.418 164 K N 0.576 120.819 120.400 -0.261 0.000 2.057 164 K HA -0.199 4.121 4.320 0.000 0.000 0.207 164 K C 1.818 178.061 176.600 -0.595 0.000 1.049 164 K CA 1.798 57.774 56.287 -0.519 0.000 0.931 164 K CB -0.152 31.869 32.500 -0.798 0.000 0.714 164 K HN 0.316 nan 8.250 nan 0.000 0.440 165 W N 0.460 121.612 121.300 -0.247 0.000 2.872 165 W HA 0.124 4.784 4.660 0.000 0.000 0.266 165 W C 0.121 176.351 176.519 -0.481 0.000 1.276 165 W CA -0.763 56.289 57.345 -0.489 0.000 1.471 165 W CB 0.302 29.222 29.460 -0.900 0.000 1.071 165 W HN 0.027 nan 8.180 nan 0.000 0.619 166 D N -0.362 120.052 120.400 0.023 0.000 2.317 166 D HA 0.226 4.866 4.640 0.000 0.000 0.234 166 D C 1.413 177.771 176.300 0.096 0.000 1.112 166 D CA 0.001 54.118 54.000 0.195 0.000 0.840 166 D CB 1.525 42.564 40.800 0.399 0.000 1.078 166 D HN 0.043 nan 8.370 nan 0.000 0.486 167 G N 2.046 110.899 108.800 0.088 0.000 2.471 167 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 167 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 167 G C 1.180 176.108 174.900 0.047 0.000 1.125 167 G CA 0.257 45.385 45.100 0.048 0.000 0.775 167 G HN 0.495 nan 8.290 nan 0.000 0.548 168 S N 0.036 115.782 115.700 0.077 0.000 2.603 168 S HA 0.245 4.715 4.470 0.000 0.000 0.220 168 S C 0.794 175.421 174.600 0.045 0.000 0.967 168 S CA -0.134 58.101 58.200 0.058 0.000 0.920 168 S CB 0.265 63.510 63.200 0.073 0.000 0.773 168 S HN 0.217 nan 8.310 nan 0.000 0.529 169 S N 0.194 115.922 115.700 0.047 0.000 2.568 169 S HA 0.870 5.340 4.470 0.000 0.000 0.302 169 S C 0.296 174.892 174.600 -0.007 0.000 1.082 169 S CA -0.412 57.805 58.200 0.028 0.000 1.009 169 S CB 2.004 65.236 63.200 0.053 0.000 1.069 169 S HN 0.541 nan 8.310 nan 0.000 0.500 170 G N -0.362 108.425 108.800 -0.021 0.000 2.343 170 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 170 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 170 G C -0.064 174.810 174.900 -0.043 0.000 1.295 170 G CA 0.269 45.344 45.100 -0.043 0.000 0.869 170 G HN 1.673 nan 8.290 nan 0.000 0.522 171 G N -1.906 106.863 108.800 -0.051 0.000 2.520 171 G HA2 0.315 4.275 3.960 0.000 0.000 0.248 171 G HA3 0.315 4.275 3.960 0.000 0.000 0.248 171 G C 0.740 175.612 174.900 -0.046 0.000 1.161 171 G CA 1.472 46.544 45.100 -0.046 0.000 0.946 171 G HN 2.386 nan 8.290 nan 0.000 0.565 172 V N -0.909 118.983 119.914 -0.037 0.000 2.973 172 V HA 0.834 4.954 4.120 0.000 0.000 0.314 172 V C 0.755 176.827 176.094 -0.036 0.000 1.066 172 V CA -1.032 61.245 62.300 -0.038 0.000 1.021 172 V CB 1.628 33.434 31.823 -0.029 0.000 1.076 172 V HN 0.915 nan 8.190 nan 0.000 0.462 173 I N 2.401 122.946 120.570 -0.041 0.000 2.354 173 I HA 0.544 4.714 4.170 0.000 0.000 0.292 173 I C 0.334 176.432 176.117 -0.031 0.000 0.989 173 I CA -0.434 60.842 61.300 -0.040 0.000 1.188 173 I CB 1.331 39.297 38.000 -0.057 0.000 1.342 173 I HN 0.668 nan 8.210 nan 0.000 0.457 174 R N 6.849 127.338 120.500 -0.019 0.000 2.664 174 R HA 0.793 5.133 4.340 0.000 0.000 0.286 174 R C -0.946 175.341 176.300 -0.021 0.000 0.967 174 R CA -0.767 55.326 56.100 -0.013 0.000 0.933 174 R CB 2.304 32.611 30.300 0.011 0.000 1.146 174 R HN 0.535 nan 8.270 nan 0.000 0.468 175 M N 1.340 120.917 119.600 -0.038 0.000 2.550 175 M HA 0.456 4.936 4.480 0.000 0.000 0.292 175 M C -1.327 174.909 176.300 -0.106 0.000 1.221 175 M CA -1.076 54.188 55.300 -0.060 0.000 0.873 175 M CB 2.935 35.498 32.600 -0.063 0.000 1.727 175 M HN 0.213 nan 8.290 nan 0.000 0.459 176 V N 2.479 122.300 119.914 -0.155 0.000 2.569 176 V HA 0.441 4.561 4.120 0.000 0.000 0.301 176 V C -0.832 175.120 176.094 -0.237 0.000 1.044 176 V CA -0.748 61.371 62.300 -0.302 0.000 0.874 176 V CB 2.231 33.712 31.823 -0.569 0.000 1.002 176 V HN 0.636 nan 8.190 nan 0.000 0.424 177 V N 6.385 126.181 119.914 -0.197 0.000 2.439 177 V HA 0.515 4.635 4.120 0.000 0.000 0.282 177 V C -0.516 175.515 176.094 -0.104 0.000 1.039 177 V CA -0.611 61.636 62.300 -0.089 0.000 0.913 177 V CB 1.517 33.309 31.823 -0.051 0.000 0.983 177 V HN 0.524 nan 8.190 nan 0.000 0.460 178 L N 5.684 126.901 121.223 -0.010 0.000 2.342 178 L HA 0.778 5.118 4.340 0.000 0.000 0.276 178 L C 0.261 177.083 176.870 -0.080 0.000 0.997 178 L CA 0.356 55.184 54.840 -0.021 0.000 0.838 178 L CB 1.621 43.718 42.059 0.064 0.000 1.224 178 L HN 1.021 nan 8.230 nan 0.000 0.416 179 T N -1.038 113.309 114.554 -0.344 0.000 2.681 179 T HA 0.640 4.990 4.350 0.000 0.000 0.296 179 T C 0.864 174.898 174.700 -1.111 0.000 1.157 179 T CA -0.104 61.488 62.100 -0.846 0.000 1.025 179 T CB 1.225 69.874 68.868 -0.366 0.000 1.441 179 T HN 0.291 nan 8.240 nan 0.000 0.504 180 A N 0.068 122.217 122.820 -1.119 0.000 2.070 180 A HA 0.508 4.828 4.320 0.000 0.000 0.220 180 A C 1.522 178.992 177.584 -0.192 0.000 1.159 180 A CA 1.160 52.934 52.037 -0.439 0.000 0.656 180 A CB -1.396 17.543 19.000 -0.102 0.000 0.800 180 A HN 1.326 nan 8.150 nan 0.000 0.453 184 V N 1.095 120.998 119.914 -0.018 0.000 2.443 184 V HA 0.630 4.750 4.120 0.000 0.000 0.293 184 V C -0.535 175.514 176.094 -0.074 0.000 1.021 184 V CA -0.522 61.741 62.300 -0.062 0.000 0.848 184 V CB 1.407 33.235 31.823 0.008 0.000 0.998 184 V HN 0.734 nan 8.190 nan 0.000 0.424 185 E N 4.514 124.644 120.200 -0.115 0.000 2.176 185 E HA 0.468 4.818 4.350 0.000 0.000 0.267 185 E C -0.753 175.771 176.600 -0.126 0.000 0.893 185 E CA -0.896 55.450 56.400 -0.090 0.000 0.761 185 E CB 1.297 30.958 29.700 -0.065 0.000 1.133 185 E HN 0.479 nan 8.360 nan 0.000 0.409 186 R N 4.205 124.653 120.500 -0.088 0.000 2.297 186 R HA 0.484 4.824 4.340 0.000 0.000 0.308 186 R C -0.343 175.923 176.300 -0.056 0.000 1.029 186 R CA -0.294 55.758 56.100 -0.080 0.000 0.929 186 R CB 0.722 31.006 30.300 -0.027 0.000 1.046 186 R HN 0.571 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 54.812 54.840 -0.046 0.000 0.813 187 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502