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 1je1_1_F DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKGGI WITKEELEKS VMDGAKAVLD TLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.318 177.300 0.029 0.000 1.155 3 P CA 0.000 63.132 63.100 0.054 0.000 0.800 3 P CB 0.000 31.728 31.700 0.046 0.000 0.726 4 V N -2.369 117.558 119.914 0.023 0.000 3.477 4 V HA 0.247 4.367 4.120 -0.000 0.000 0.297 4 V C 0.669 176.614 176.094 -0.247 0.000 1.433 4 V CA 0.843 63.069 62.300 -0.122 0.000 1.052 4 V CB -0.401 31.302 31.823 -0.200 0.000 0.895 4 V HN 0.602 nan 8.190 nan 0.000 0.438 5 H N 0.254 119.346 119.070 0.037 0.000 2.426 5 H HA 0.499 5.055 4.556 -0.000 0.000 0.286 5 H C 0.581 175.961 175.328 0.087 0.000 0.990 5 H CA 0.295 56.395 56.048 0.086 0.000 1.237 5 H CB 0.497 30.302 29.762 0.072 0.000 1.466 5 H HN 0.223 nan 8.280 nan 0.000 0.525 6 I N 3.056 123.720 120.570 0.157 0.000 2.287 6 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 6 I C -0.336 175.812 176.117 0.050 0.000 1.069 6 I CA 0.131 61.481 61.300 0.084 0.000 1.237 6 I CB 0.218 38.231 38.000 0.022 0.000 1.418 6 I HN 0.264 nan 8.210 nan 0.000 0.481 7 L N 6.000 127.247 121.223 0.041 0.000 2.648 7 L HA 0.406 4.746 4.340 -0.000 0.000 0.238 7 L C 0.794 177.669 176.870 0.007 0.000 1.316 7 L CA -0.195 54.656 54.840 0.018 0.000 1.241 7 L CB -0.236 41.829 42.059 0.011 0.000 1.499 7 L HN 0.598 nan 8.230 nan 0.000 0.411 8 A N 1.286 124.109 122.820 0.006 0.000 2.311 8 A HA 0.682 5.002 4.320 -0.000 0.000 0.334 8 A C -0.045 177.539 177.584 0.000 0.000 1.139 8 A CA -0.648 51.388 52.037 -0.002 0.000 0.830 8 A CB 1.241 20.238 19.000 -0.004 0.000 1.234 8 A HN 0.399 nan 8.150 nan 0.000 0.483 9 K N 0.472 120.871 120.400 -0.002 0.000 2.148 9 K HA 0.281 4.601 4.320 -0.000 0.000 0.239 9 K C -0.012 176.588 176.600 0.000 0.000 1.018 9 K CA -0.742 55.545 56.287 -0.000 0.000 0.923 9 K CB 0.818 33.317 32.500 -0.001 0.000 1.117 9 K HN 0.705 nan 8.250 nan 0.000 0.477 10 K N 0.336 120.737 120.400 0.002 0.000 2.511 10 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 10 K C 0.569 177.169 176.600 -0.000 0.000 1.008 10 K CA 1.263 57.551 56.287 0.002 0.000 1.050 10 K CB -0.135 32.367 32.500 0.003 0.000 0.889 10 K HN 0.770 nan 8.250 nan 0.000 0.484 11 G N 3.333 112.131 108.800 -0.002 0.000 2.184 11 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 11 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 11 G C 0.486 175.383 174.900 -0.004 0.000 0.975 11 G CA 0.638 45.735 45.100 -0.004 0.000 0.642 11 G HN 0.822 nan 8.290 nan 0.000 0.536 12 E N -0.771 119.427 120.200 -0.004 0.000 2.385 12 E HA 0.232 4.582 4.350 -0.000 0.000 0.194 12 E C 0.561 177.158 176.600 -0.005 0.000 1.013 12 E CA 0.454 56.852 56.400 -0.004 0.000 0.866 12 E CB 0.668 30.365 29.700 -0.005 0.000 0.832 12 E HN 0.380 nan 8.360 nan 0.000 0.500 13 V N 1.774 121.682 119.914 -0.011 0.000 2.398 13 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 13 V C 0.215 176.290 176.094 -0.032 0.000 1.026 13 V CA -0.757 61.532 62.300 -0.018 0.000 0.868 13 V CB 1.308 33.119 31.823 -0.021 0.000 0.982 13 V HN 0.113 nan 8.190 nan 0.000 0.443 14 A N 3.417 126.214 122.820 -0.037 0.000 2.313 14 A HA 0.382 4.702 4.320 -0.000 0.000 0.261 14 A C 1.059 178.581 177.584 -0.103 0.000 1.090 14 A CA -0.179 51.827 52.037 -0.053 0.000 0.807 14 A CB 0.225 19.202 19.000 -0.040 0.000 1.055 14 A HN 0.925 nan 8.150 nan 0.000 0.492 15 E N -0.074 120.062 120.200 -0.107 0.000 2.106 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 15 E C -0.035 176.420 176.600 -0.243 0.000 0.984 15 E CA 0.819 57.124 56.400 -0.159 0.000 0.806 15 E CB 0.028 29.663 29.700 -0.109 0.000 0.750 15 E HN 0.492 nan 8.360 nan 0.000 0.458 16 R N 0.543 120.937 120.500 -0.177 0.000 2.265 16 R HA 0.326 4.666 4.340 -0.000 0.000 0.319 16 R C -1.005 175.198 176.300 -0.162 0.000 1.006 16 R CA -0.225 55.763 56.100 -0.186 0.000 0.880 16 R CB 1.592 31.828 30.300 -0.106 0.000 1.077 16 R HN -0.163 nan 8.270 nan 0.000 0.454 17 V N 4.086 123.884 119.914 -0.193 0.000 2.709 17 V HA 0.388 4.508 4.120 -0.000 0.000 0.308 17 V C -0.688 175.425 176.094 0.032 0.000 1.062 17 V CA -0.954 61.307 62.300 -0.065 0.000 0.901 17 V CB 2.179 33.986 31.823 -0.028 0.000 1.003 17 V HN 0.612 nan 8.190 nan 0.000 0.425 18 L N 6.138 127.390 121.223 0.049 0.000 2.257 18 L HA 0.730 5.070 4.340 -0.000 0.000 0.290 18 L C -0.384 176.570 176.870 0.140 0.000 1.044 18 L CA -0.512 54.376 54.840 0.080 0.000 0.810 18 L CB 1.319 43.388 42.059 0.018 0.000 1.193 18 L HN 0.689 nan 8.230 nan 0.000 0.425 19 V N 4.470 124.502 119.914 0.196 0.000 2.435 19 V HA 0.780 4.900 4.120 -0.000 0.000 0.290 19 V C -0.289 175.941 176.094 0.226 0.000 1.030 19 V CA -0.501 61.934 62.300 0.224 0.000 0.881 19 V CB 1.408 33.389 31.823 0.263 0.000 0.983 19 V HN 0.581 nan 8.190 nan 0.000 0.445 20 V N 1.769 121.730 119.914 0.077 0.000 2.962 20 V HA 0.915 5.034 4.120 -0.000 0.000 0.313 20 V C 0.925 176.674 176.094 -0.575 0.000 1.099 20 V CA 0.262 62.502 62.300 -0.099 0.000 0.971 20 V CB 1.521 33.341 31.823 -0.004 0.000 1.028 20 V HN 1.001 nan 8.190 nan 0.000 0.430 21 G N 0.839 109.246 108.800 -0.654 0.000 2.408 21 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.215 21 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.215 21 G C 0.346 175.087 174.900 -0.266 0.000 1.156 21 G CA 0.853 45.535 45.100 -0.698 0.000 0.793 21 G HN 0.837 nan 8.290 nan 0.000 0.535 22 D N 0.461 120.765 120.400 -0.160 0.000 2.280 22 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 22 D C -0.993 175.285 176.300 -0.037 0.000 1.129 22 D CA -2.543 51.408 54.000 -0.081 0.000 0.848 22 D CB 2.111 42.873 40.800 -0.063 0.000 1.107 22 D HN 0.016 nan 8.370 nan 0.000 0.471 23 P HA -0.080 nan 4.420 nan 0.000 0.220 23 P C 1.293 178.622 177.300 0.048 0.000 1.148 23 P CA 0.753 63.874 63.100 0.035 0.000 0.803 23 P CB 0.235 31.943 31.700 0.014 0.000 0.782 24 G N 0.501 109.310 108.800 0.014 0.000 2.422 24 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 24 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 24 G C 1.911 176.816 174.900 0.009 0.000 1.146 24 G CA 0.510 45.618 45.100 0.013 0.000 0.769 24 G HN 0.259 nan 8.290 nan 0.000 0.547 25 R N 0.366 120.869 120.500 0.004 0.000 2.090 25 R HA 0.140 4.480 4.340 -0.000 0.000 0.228 25 R C 2.857 179.166 176.300 0.016 0.000 1.110 25 R CA 1.228 57.333 56.100 0.009 0.000 0.973 25 R CB -0.296 30.004 30.300 0.000 0.000 0.869 25 R HN 0.274 nan 8.270 nan 0.000 0.440 26 A N 1.096 123.940 122.820 0.040 0.000 1.883 26 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 26 A C 2.180 179.718 177.584 -0.077 0.000 1.186 26 A CA 1.588 53.668 52.037 0.071 0.000 0.624 26 A CB -0.585 18.534 19.000 0.198 0.000 0.822 26 A HN 0.380 nan 8.150 nan 0.000 0.444 27 R N -0.974 119.493 120.500 -0.054 0.000 2.073 27 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 27 R C 2.080 178.222 176.300 -0.263 0.000 1.134 27 R CA 1.649 57.579 56.100 -0.284 0.000 0.952 27 R CB -0.428 29.870 30.300 -0.003 0.000 0.850 27 R HN 0.430 nan 8.270 nan 0.000 0.433 28 L N 1.029 122.184 121.223 -0.113 0.000 2.042 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 28 L C 1.902 178.722 176.870 -0.083 0.000 1.076 28 L CA 1.705 56.500 54.840 -0.074 0.000 0.749 28 L CB -0.323 41.723 42.059 -0.021 0.000 0.893 28 L HN 0.254 nan 8.230 nan 0.000 0.432 29 L N -0.750 120.427 121.223 -0.077 0.000 2.291 29 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 29 L C 2.533 179.333 176.870 -0.117 0.000 1.120 29 L CA 1.007 55.811 54.840 -0.060 0.000 0.799 29 L CB -0.725 41.330 42.059 -0.007 0.000 0.925 29 L HN 0.489 nan 8.230 nan 0.000 0.446 30 S N -0.988 114.566 115.700 -0.243 0.000 2.442 30 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 30 S C 1.949 176.451 174.600 -0.164 0.000 1.007 30 S CA 1.362 59.385 58.200 -0.296 0.000 0.965 30 S CB -0.860 61.867 63.200 -0.789 0.000 0.773 30 S HN 0.580 nan 8.310 nan 0.000 0.504 31 T N 0.001 114.477 114.554 -0.130 0.000 3.072 31 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 31 T C 1.431 176.121 174.700 -0.017 0.000 1.127 31 T CA 0.474 62.536 62.100 -0.063 0.000 1.107 31 T CB -0.617 68.221 68.868 -0.050 0.000 0.910 31 T HN 0.447 nan 8.240 nan 0.000 0.513 32 L N 0.066 121.285 121.223 -0.007 0.000 2.591 32 L HA 0.396 4.736 4.340 -0.000 0.000 0.228 32 L C 0.589 177.532 176.870 0.121 0.000 1.133 32 L CA 0.019 54.892 54.840 0.055 0.000 0.880 32 L CB -0.180 41.900 42.059 0.037 0.000 1.033 32 L HN 0.264 nan 8.230 nan 0.000 0.450 33 L N -0.527 120.736 121.223 0.068 0.000 2.352 33 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 33 L C -0.063 176.842 176.870 0.059 0.000 1.034 33 L CA -0.697 54.200 54.840 0.096 0.000 0.806 33 L CB 1.176 43.274 42.059 0.065 0.000 1.244 33 L HN 0.037 nan 8.230 nan 0.000 0.447 34 Q N 1.854 121.688 119.800 0.056 0.000 2.294 34 Q HA 0.186 4.526 4.340 -0.000 0.000 0.257 34 Q C -0.547 175.472 176.000 0.032 0.000 0.955 34 Q CA -0.488 55.332 55.803 0.028 0.000 0.936 34 Q CB 0.483 29.228 28.738 0.012 0.000 1.188 34 Q HN 0.419 nan 8.270 nan 0.000 0.420 35 N N 1.342 120.058 118.700 0.027 0.000 2.688 35 N HA -0.127 4.613 4.740 -0.000 0.000 0.258 35 N C -2.586 172.954 175.510 0.050 0.000 1.016 35 N CA 0.313 53.382 53.050 0.033 0.000 0.747 35 N CB -1.084 37.418 38.487 0.025 0.000 0.895 35 N HN 0.469 nan 8.380 nan 0.000 0.543 36 P HA 0.054 nan 4.420 nan 0.000 0.268 36 P C 0.018 177.402 177.300 0.139 0.000 1.204 36 P CA 0.423 63.585 63.100 0.104 0.000 0.768 36 P CB 0.559 32.305 31.700 0.078 0.000 0.842 37 K N 2.241 122.735 120.400 0.157 0.000 2.378 37 K HA 0.558 4.877 4.320 -0.000 0.000 0.252 37 K C -1.182 175.469 176.600 0.085 0.000 0.931 37 K CA -1.201 55.154 56.287 0.114 0.000 0.794 37 K CB 1.380 33.914 32.500 0.056 0.000 1.181 37 K HN 0.138 nan 8.250 nan 0.000 0.425 38 L N 3.615 124.835 121.223 -0.006 0.000 2.325 38 L HA 0.159 4.499 4.340 -0.000 0.000 0.284 38 L C 0.762 177.539 176.870 -0.156 0.000 1.089 38 L CA 0.546 55.232 54.840 -0.258 0.000 0.836 38 L CB 0.852 42.750 42.059 -0.269 0.000 1.184 38 L HN 0.965 nan 8.230 nan 0.000 0.444 39 T N 0.744 115.206 114.554 -0.154 0.000 3.060 39 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 39 T C 0.550 175.205 174.700 -0.075 0.000 1.079 39 T CA 0.137 62.189 62.100 -0.080 0.000 1.013 39 T CB -0.374 68.468 68.868 -0.043 0.000 0.975 39 T HN 0.566 nan 8.240 nan 0.000 0.518 40 N N 0.591 119.222 118.700 -0.115 0.000 2.555 40 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 40 N C -0.528 174.932 175.510 -0.083 0.000 1.135 40 N CA -0.566 52.445 53.050 -0.065 0.000 0.925 40 N CB 1.614 40.093 38.487 -0.012 0.000 1.662 40 N HN 0.287 nan 8.380 nan 0.000 0.489 41 E N 0.592 120.769 120.200 -0.039 0.000 2.712 41 E HA 0.153 4.503 4.350 -0.000 0.000 0.221 41 E C -0.671 175.926 176.600 -0.006 0.000 0.943 41 E CA -0.478 55.900 56.400 -0.037 0.000 1.259 41 E CB -0.118 29.548 29.700 -0.056 0.000 1.167 41 E HN 0.419 nan 8.360 nan 0.000 0.569 42 N N 2.218 120.934 118.700 0.027 0.000 2.412 42 N HA -0.018 4.722 4.740 -0.000 0.000 0.258 42 N C -0.017 175.529 175.510 0.059 0.000 1.236 42 N CA 0.577 53.651 53.050 0.040 0.000 0.882 42 N CB 0.271 38.793 38.487 0.059 0.000 1.066 42 N HN 0.256 nan 8.380 nan 0.000 0.465 43 R N 2.046 122.539 120.500 -0.011 0.000 3.953 43 R HA -0.236 4.104 4.340 -0.000 0.000 0.340 43 R C 0.957 177.048 176.300 -0.349 0.000 1.195 43 R CA 0.835 56.871 56.100 -0.107 0.000 0.929 43 R CB -1.972 28.349 30.300 0.036 0.000 1.402 43 R HN 1.013 nan 8.270 nan 0.000 0.540 44 G N -0.775 107.888 108.800 -0.229 0.000 2.199 44 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 44 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 44 G C 0.176 174.932 174.900 -0.240 0.000 0.982 44 G CA 0.242 45.186 45.100 -0.260 0.000 0.632 44 G HN 0.320 nan 8.290 nan 0.000 0.529 45 F N 2.322 122.272 119.950 -0.000 0.000 2.651 45 F HA 0.447 4.974 4.527 -0.000 0.000 0.347 45 F C 1.347 177.133 175.800 -0.023 0.000 1.284 45 F CA -0.590 57.408 58.000 -0.003 0.000 1.175 45 F CB 0.173 39.180 39.000 0.011 0.000 1.542 45 F HN -0.017 nan 8.300 nan 0.000 0.661 46 L N 3.498 124.790 121.223 0.115 0.000 2.455 46 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 46 L C -0.136 176.740 176.870 0.010 0.000 1.174 46 L CA -0.334 54.511 54.840 0.008 0.000 0.869 46 L CB 0.366 42.465 42.059 0.067 0.000 1.130 46 L HN 0.170 nan 8.230 nan 0.000 0.474 47 V N 3.985 123.807 119.914 -0.153 0.000 2.577 47 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 47 V C -0.848 175.104 176.094 -0.236 0.000 1.042 47 V CA -0.645 61.612 62.300 -0.071 0.000 0.872 47 V CB 1.680 33.490 31.823 -0.022 0.000 0.998 47 V HN 0.400 nan 8.190 nan 0.000 0.423 48 Y N 1.535 121.853 120.300 0.029 0.000 2.468 48 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 48 Y C 0.524 176.434 175.900 0.016 0.000 1.021 48 Y CA -0.699 57.415 58.100 0.022 0.000 1.079 48 Y CB 2.534 41.008 38.460 0.022 0.000 1.226 48 Y HN 0.521 nan 8.280 nan 0.000 0.460 49 T N 1.495 116.145 114.554 0.161 0.000 2.881 49 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 49 T C -0.126 174.628 174.700 0.091 0.000 1.000 49 T CA -0.649 61.507 62.100 0.094 0.000 0.978 49 T CB 1.643 70.540 68.868 0.048 0.000 0.997 49 T HN 0.992 nan 8.240 nan 0.000 0.443 50 G N 1.987 110.830 108.800 0.073 0.000 2.677 50 G HA2 0.649 4.609 3.960 -0.000 0.000 0.283 50 G HA3 0.649 4.609 3.960 -0.000 0.000 0.283 50 G C -1.914 173.021 174.900 0.060 0.000 1.221 50 G CA -0.776 44.362 45.100 0.065 0.000 0.851 50 G HN 0.569 nan 8.290 nan 0.000 0.504 51 K N -0.720 119.719 120.400 0.065 0.000 2.375 51 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 51 K C -2.109 174.567 176.600 0.127 0.000 0.942 51 K CA -0.710 55.620 56.287 0.072 0.000 0.806 51 K CB 2.920 35.440 32.500 0.033 0.000 1.227 51 K HN 0.475 nan 8.250 nan 0.000 0.430 52 Y N 2.042 122.328 120.300 -0.022 0.000 2.386 52 Y HA 0.182 4.732 4.550 -0.000 0.000 0.334 52 Y C -0.437 175.444 175.900 -0.032 0.000 1.002 52 Y CA -0.726 57.355 58.100 -0.031 0.000 1.068 52 Y CB 1.140 39.577 38.460 -0.038 0.000 1.203 52 Y HN 0.736 nan 8.280 nan 0.000 0.443 53 N N 3.908 122.328 118.700 -0.468 0.000 2.708 53 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 53 N C 0.891 176.327 175.510 -0.124 0.000 1.097 53 N CA 1.736 54.604 53.050 -0.304 0.000 0.710 53 N CB -1.205 37.138 38.487 -0.239 0.000 1.032 53 N HN 1.435 nan 8.380 nan 0.000 0.551 54 G N -1.109 107.637 108.800 -0.090 0.000 2.155 54 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 54 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 54 G C -0.154 174.739 174.900 -0.013 0.000 0.983 54 G CA 0.823 45.898 45.100 -0.043 0.000 0.676 54 G HN 0.568 nan 8.290 nan 0.000 0.528 55 E N 0.527 120.734 120.200 0.011 0.000 2.183 55 E HA 0.628 4.978 4.350 -0.000 0.000 0.271 55 E C 0.324 176.950 176.600 0.044 0.000 0.919 55 E CA -0.271 56.146 56.400 0.028 0.000 0.781 55 E CB 0.879 30.605 29.700 0.043 0.000 1.140 55 E HN 0.087 nan 8.360 nan 0.000 0.402 56 T N 2.908 117.476 114.554 0.023 0.000 2.870 56 T HA 0.450 4.800 4.350 -0.000 0.000 0.300 56 T C -0.316 174.394 174.700 0.016 0.000 0.989 56 T CA -0.197 61.916 62.100 0.022 0.000 1.139 56 T CB 0.129 69.002 68.868 0.008 0.000 0.920 56 T HN 0.377 nan 8.240 nan 0.000 0.537 57 V N 0.355 120.282 119.914 0.022 0.000 3.232 57 V HA 0.914 5.034 4.120 -0.000 0.000 0.303 57 V C -0.693 175.410 176.094 0.015 0.000 1.311 57 V CA -0.987 61.315 62.300 0.004 0.000 1.061 57 V CB 2.309 34.131 31.823 -0.002 0.000 1.085 57 V HN 0.736 nan 8.190 nan 0.000 0.447 58 S N 0.936 116.640 115.700 0.006 0.000 2.570 58 S HA 0.836 5.306 4.470 -0.000 0.000 0.286 58 S C -0.846 173.786 174.600 0.053 0.000 1.099 58 S CA -0.586 57.637 58.200 0.039 0.000 0.913 58 S CB 1.643 64.858 63.200 0.025 0.000 1.085 58 S HN 0.756 nan 8.310 nan 0.000 0.480 59 I N 1.954 122.586 120.570 0.104 0.000 2.410 59 I HA 0.633 4.803 4.170 -0.000 0.000 0.286 59 I C -0.275 175.939 176.117 0.162 0.000 1.009 59 I CA -0.548 60.822 61.300 0.118 0.000 1.111 59 I CB 1.521 39.584 38.000 0.106 0.000 1.262 59 I HN 0.685 nan 8.210 nan 0.000 0.443 60 A N 4.163 127.063 122.820 0.134 0.000 2.374 60 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 60 A C -0.330 177.323 177.584 0.115 0.000 1.094 60 A CA -0.519 51.593 52.037 0.125 0.000 0.765 60 A CB 1.434 20.490 19.000 0.094 0.000 1.268 60 A HN 0.569 nan 8.150 nan 0.000 0.438 61 T N 1.392 116.023 114.554 0.128 0.000 2.845 61 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 61 T C 0.612 175.418 174.700 0.177 0.000 0.980 61 T CA 0.324 62.493 62.100 0.115 0.000 1.071 61 T CB 0.431 69.407 68.868 0.180 0.000 0.941 61 T HN 0.850 nan 8.240 nan 0.000 0.487 62 H N 0.240 119.389 119.070 0.131 0.000 2.893 62 H HA 0.550 5.106 4.556 -0.000 0.000 0.270 62 H C 0.973 176.415 175.328 0.191 0.000 1.095 62 H CA -0.177 55.891 56.048 0.033 0.000 1.186 62 H CB -0.207 29.503 29.762 -0.087 0.000 1.562 62 H HN 0.949 nan 8.280 nan 0.000 0.536 63 G N 0.806 109.761 108.800 0.257 0.000 2.698 63 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 63 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 63 G C -0.512 174.520 174.900 0.220 0.000 1.352 63 G CA -0.189 45.056 45.100 0.241 0.000 0.879 63 G HN 0.406 nan 8.290 nan 0.000 0.567 64 I N 1.901 122.549 120.570 0.131 0.000 2.359 64 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 64 I C 0.911 177.069 176.117 0.068 0.000 0.987 64 I CA 0.472 61.825 61.300 0.088 0.000 1.225 64 I CB 0.965 38.973 38.000 0.014 0.000 1.366 64 I HN 2.047 nan 8.210 nan 0.000 0.466 65 G N 3.678 112.501 108.800 0.039 0.000 2.675 65 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 65 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 65 G C 0.510 175.375 174.900 -0.059 0.000 1.215 65 G CA -0.455 44.641 45.100 -0.007 0.000 0.777 65 G HN 0.944 nan 8.290 nan 0.000 0.638 66 G N 0.536 109.284 108.800 -0.086 0.000 2.446 66 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 66 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 66 G C 0.134 174.954 174.900 -0.134 0.000 1.168 66 G CA 2.086 47.096 45.100 -0.149 0.000 0.771 66 G HN 0.699 nan 8.290 nan 0.000 0.551 67 P HA -0.046 nan 4.420 nan 0.000 0.218 67 P C 2.212 179.472 177.300 -0.066 0.000 1.149 67 P CA 1.619 64.685 63.100 -0.057 0.000 0.817 67 P CB 0.022 31.710 31.700 -0.020 0.000 0.785 68 S N -1.085 114.590 115.700 -0.041 0.000 2.357 68 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 68 S C 1.831 176.353 174.600 -0.130 0.000 1.031 68 S CA 0.585 58.773 58.200 -0.019 0.000 0.982 68 S CB -0.915 62.355 63.200 0.117 0.000 0.853 68 S HN -0.005 nan 8.310 nan 0.000 0.458 69 I N 1.170 121.647 120.570 -0.155 0.000 2.394 69 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 69 I C 2.309 178.252 176.117 -0.291 0.000 1.136 69 I CA 1.106 62.236 61.300 -0.283 0.000 1.425 69 I CB -0.437 37.272 38.000 -0.485 0.000 1.079 69 I HN 0.399 nan 8.210 nan 0.000 0.425 70 A N 1.226 123.913 122.820 -0.222 0.000 1.877 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 70 A C 2.207 179.705 177.584 -0.144 0.000 1.186 70 A CA 1.835 53.777 52.037 -0.158 0.000 0.620 70 A CB -0.900 18.069 19.000 -0.053 0.000 0.822 70 A HN 0.494 nan 8.150 nan 0.000 0.443 71 I N -0.393 120.061 120.570 -0.195 0.000 2.163 71 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 71 I C 2.385 178.303 176.117 -0.331 0.000 1.085 71 I CA 1.360 62.496 61.300 -0.274 0.000 1.347 71 I CB -0.324 37.400 38.000 -0.462 0.000 1.044 71 I HN 0.174 nan 8.210 nan 0.000 0.408 72 V N 0.952 120.608 119.914 -0.430 0.000 2.295 72 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 72 V C 2.363 178.247 176.094 -0.350 0.000 1.049 72 V CA 1.734 63.767 62.300 -0.446 0.000 1.024 72 V CB -0.549 30.975 31.823 -0.499 0.000 0.648 72 V HN 0.359 nan 8.190 nan 0.000 0.447 73 L N -0.468 120.503 121.223 -0.422 0.000 2.046 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 L C 2.764 179.337 176.870 -0.495 0.000 1.077 73 L CA 1.510 55.945 54.840 -0.675 0.000 0.747 73 L CB -0.703 40.888 42.059 -0.781 0.000 0.896 73 L HN 0.346 nan 8.230 nan 0.000 0.432 74 E N 0.253 120.356 120.200 -0.161 0.000 2.085 74 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 74 E C 2.035 178.642 176.600 0.011 0.000 0.994 74 E CA 1.368 57.810 56.400 0.071 0.000 0.801 74 E CB -0.098 29.678 29.700 0.126 0.000 0.743 74 E HN 0.610 nan 8.360 nan 0.000 0.453 75 E N 0.499 120.665 120.200 -0.056 0.000 2.107 75 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 75 E C 2.406 178.987 176.600 -0.031 0.000 0.982 75 E CA 0.351 56.737 56.400 -0.023 0.000 0.809 75 E CB -0.069 29.618 29.700 -0.022 0.000 0.756 75 E HN 0.218 nan 8.360 nan 0.000 0.459 76 L N 0.826 122.006 121.223 -0.073 0.000 2.083 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 76 L C 2.604 179.463 176.870 -0.018 0.000 1.083 76 L CA 0.963 55.789 54.840 -0.023 0.000 0.752 76 L CB -0.452 41.638 42.059 0.052 0.000 0.899 76 L HN 0.124 nan 8.230 nan 0.000 0.433 77 A N -0.295 122.490 122.820 -0.058 0.000 1.930 77 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 77 A C 2.270 179.888 177.584 0.057 0.000 1.175 77 A CA 1.459 53.471 52.037 -0.041 0.000 0.627 77 A CB -0.419 18.539 19.000 -0.070 0.000 0.815 77 A HN 0.340 nan 8.150 nan 0.000 0.443 78 M N -0.618 119.020 119.600 0.065 0.000 2.296 78 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 78 M C 1.351 177.674 176.300 0.038 0.000 1.064 78 M CA 1.050 56.391 55.300 0.068 0.000 1.109 78 M CB -0.281 32.357 32.600 0.064 0.000 1.396 78 M HN 0.310 nan 8.290 nan 0.000 0.430 79 L N -0.889 120.344 121.223 0.017 0.000 2.591 79 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 79 L C 1.298 178.164 176.870 -0.007 0.000 1.133 79 L CA 0.320 55.163 54.840 0.005 0.000 0.880 79 L CB -0.227 41.831 42.059 -0.002 0.000 1.033 79 L HN 0.597 nan 8.230 nan 0.000 0.450 80 G N -0.498 108.296 108.800 -0.009 0.000 2.192 80 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.193 80 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.193 80 G C 0.317 175.169 174.900 -0.081 0.000 0.999 80 G CA -0.198 44.886 45.100 -0.026 0.000 0.659 80 G HN 0.393 nan 8.290 nan 0.000 0.503 81 A N 0.432 123.172 122.820 -0.134 0.000 2.388 81 A HA 0.675 4.994 4.320 -0.000 0.000 0.257 81 A C 0.824 178.150 177.584 -0.429 0.000 1.095 81 A CA 0.832 52.676 52.037 -0.321 0.000 0.791 81 A CB 0.306 19.081 19.000 -0.375 0.000 1.029 81 A HN 1.232 nan 8.150 nan 0.000 0.489 82 N N -0.440 117.938 118.700 -0.536 0.000 2.036 82 N HA 0.177 4.917 4.740 -0.000 0.000 0.228 82 N C -1.074 174.219 175.510 -0.361 0.000 1.368 82 N CA 0.053 52.906 53.050 -0.328 0.000 0.846 82 N CB 0.633 39.105 38.487 -0.025 0.000 1.145 82 N HN 0.253 nan 8.380 nan 0.000 0.502 83 V N 1.490 121.015 119.914 -0.648 0.000 2.483 83 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 83 V C -1.544 174.194 176.094 -0.594 0.000 1.027 83 V CA -0.574 61.493 62.300 -0.389 0.000 0.855 83 V CB 0.985 32.690 31.823 -0.198 0.000 0.995 83 V HN 0.073 nan 8.190 nan 0.000 0.424 84 F N 4.947 124.895 119.950 -0.003 0.000 2.529 84 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 84 F C -0.063 175.766 175.800 0.048 0.000 1.118 84 F CA -0.652 57.344 58.000 -0.008 0.000 0.915 84 F CB 1.897 40.871 39.000 -0.043 0.000 1.161 84 F HN 0.214 nan 8.300 nan 0.000 0.445 85 I N 3.472 124.174 120.570 0.221 0.000 2.411 85 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 85 I C -0.243 175.997 176.117 0.204 0.000 1.012 85 I CA -0.690 60.718 61.300 0.181 0.000 1.119 85 I CB 1.741 39.801 38.000 0.101 0.000 1.261 85 I HN 0.594 nan 8.210 nan 0.000 0.448 86 R N 5.553 126.181 120.500 0.212 0.000 2.438 86 R HA 0.213 4.553 4.340 -0.000 0.000 0.287 86 R C -1.665 174.806 176.300 0.285 0.000 1.077 86 R CA -0.076 56.153 56.100 0.215 0.000 1.034 86 R CB 0.758 31.130 30.300 0.120 0.000 0.993 86 R HN 0.511 nan 8.270 nan 0.000 0.459 87 Y N 4.042 124.415 120.300 0.123 0.000 2.402 87 Y HA 0.500 5.050 4.550 -0.000 0.000 0.325 87 Y C -0.578 175.386 175.900 0.106 0.000 1.009 87 Y CA -0.477 57.692 58.100 0.114 0.000 1.278 87 Y CB 1.243 39.763 38.460 0.100 0.000 1.105 87 Y HN 0.801 nan 8.280 nan 0.000 0.476 88 G N 1.953 110.677 108.800 -0.125 0.000 3.166 88 G HA2 0.584 4.544 3.960 -0.000 0.000 0.267 88 G HA3 0.584 4.544 3.960 -0.000 0.000 0.267 88 G C -0.877 173.910 174.900 -0.189 0.000 1.256 88 G CA -0.472 44.535 45.100 -0.155 0.000 0.859 88 G HN 0.559 nan 8.290 nan 0.000 0.590 89 T N -3.118 111.380 114.554 -0.093 0.000 2.942 89 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 89 T C -0.443 174.251 174.700 -0.011 0.000 1.044 89 T CA -0.506 61.558 62.100 -0.060 0.000 1.023 89 T CB 2.027 70.868 68.868 -0.045 0.000 1.123 89 T HN 0.927 nan 8.240 nan 0.000 0.512 90 T N -0.906 113.649 114.554 0.001 0.000 2.802 90 T HA 0.648 4.998 4.350 -0.000 0.000 0.311 90 T C -0.896 173.811 174.700 0.011 0.000 1.405 90 T CA -0.371 61.738 62.100 0.014 0.000 1.016 90 T CB 1.311 70.188 68.868 0.016 0.000 1.352 90 T HN 1.205 nan 8.240 nan 0.000 0.498 91 G N 1.332 110.139 108.800 0.011 0.000 2.422 91 G HA2 0.664 4.624 3.960 -0.000 0.000 0.317 91 G HA3 0.664 4.624 3.960 -0.000 0.000 0.317 91 G C 0.031 174.924 174.900 -0.012 0.000 1.210 91 G CA -0.120 44.978 45.100 -0.002 0.000 0.930 91 G HN 0.986 nan 8.290 nan 0.000 0.468 92 A N 2.079 124.872 122.820 -0.044 0.000 2.425 92 A HA 0.504 4.824 4.320 -0.000 0.000 0.242 92 A C 0.938 178.477 177.584 -0.074 0.000 1.077 92 A CA -0.262 51.721 52.037 -0.089 0.000 0.781 92 A CB 0.438 19.340 19.000 -0.164 0.000 1.020 92 A HN 0.741 nan 8.150 nan 0.000 0.494 93 L N 1.565 122.734 121.223 -0.090 0.000 2.766 93 L HA 0.181 4.521 4.340 -0.000 0.000 0.242 93 L C -0.190 176.610 176.870 -0.117 0.000 1.136 93 L CA 0.033 54.839 54.840 -0.057 0.000 0.933 93 L CB 0.150 42.203 42.059 -0.010 0.000 1.241 93 L HN 0.625 nan 8.230 nan 0.000 0.522 94 V N -4.204 115.567 119.914 -0.238 0.000 2.680 94 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 94 V C -1.914 173.943 176.094 -0.395 0.000 1.052 94 V CA -1.587 60.505 62.300 -0.347 0.000 0.908 94 V CB 1.647 33.103 31.823 -0.612 0.000 1.001 94 V HN -0.171 nan 8.190 nan 0.000 0.431 95 P HA -0.132 nan 4.420 nan 0.000 0.221 95 P C 1.231 178.455 177.300 -0.127 0.000 1.150 95 P CA 1.491 64.505 63.100 -0.143 0.000 0.800 95 P CB -0.074 31.606 31.700 -0.033 0.000 0.787 96 Y N -0.857 119.402 120.300 -0.068 0.000 2.583 96 Y HA 0.280 4.830 4.550 -0.000 0.000 0.293 96 Y C 1.008 176.846 175.900 -0.103 0.000 1.157 96 Y CA -0.930 57.135 58.100 -0.059 0.000 1.315 96 Y CB -1.394 37.048 38.460 -0.030 0.000 1.021 96 Y HN -0.210 nan 8.280 nan 0.000 0.536 97 I N 2.966 123.316 120.570 -0.366 0.000 2.342 97 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 97 I C -0.389 175.656 176.117 -0.120 0.000 1.010 97 I CA -0.412 60.691 61.300 -0.327 0.000 1.308 97 I CB 0.535 38.175 38.000 -0.600 0.000 1.400 97 I HN 0.188 nan 8.210 nan 0.000 0.488 98 N N 6.737 125.437 118.700 0.001 0.000 2.495 98 N HA 0.431 5.171 4.740 -0.000 0.000 0.280 98 N C -0.416 175.080 175.510 -0.024 0.000 1.168 98 N CA -0.615 52.432 53.050 -0.006 0.000 0.978 98 N CB 1.482 39.983 38.487 0.022 0.000 1.191 98 N HN 0.386 nan 8.380 nan 0.000 0.497 99 L N 0.376 121.574 121.223 -0.042 0.000 2.453 99 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 99 L C 1.604 178.435 176.870 -0.066 0.000 1.182 99 L CA 0.190 55.002 54.840 -0.048 0.000 0.858 99 L CB 0.142 42.180 42.059 -0.035 0.000 1.120 99 L HN 0.898 nan 8.230 nan 0.000 0.474 100 G N 1.571 110.310 108.800 -0.101 0.000 2.213 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 100 G C 0.260 174.945 174.900 -0.358 0.000 0.991 100 G CA -0.168 44.833 45.100 -0.166 0.000 0.629 100 G HN 0.641 nan 8.290 nan 0.000 0.517 101 E N -0.697 119.359 120.200 -0.239 0.000 2.385 101 E HA 0.598 4.948 4.350 -0.000 0.000 0.254 101 E C -0.494 175.901 176.600 -0.341 0.000 1.228 101 E CA -0.471 55.797 56.400 -0.221 0.000 0.956 101 E CB 0.537 30.328 29.700 0.151 0.000 1.116 101 E HN 0.387 nan 8.360 nan 0.000 0.507 102 Y N -0.511 119.966 120.300 0.296 0.000 2.524 102 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 102 Y C -0.072 175.983 175.900 0.258 0.000 1.012 102 Y CA -0.849 57.402 58.100 0.252 0.000 1.068 102 Y CB 1.215 39.824 38.460 0.249 0.000 1.249 102 Y HN 0.213 nan 8.280 nan 0.000 0.468 103 I N 3.426 124.184 120.570 0.313 0.000 2.466 103 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 103 I C -0.976 175.216 176.117 0.124 0.000 1.026 103 I CA -0.592 60.854 61.300 0.242 0.000 1.078 103 I CB 1.659 39.765 38.000 0.177 0.000 1.249 103 I HN 0.460 nan 8.210 nan 0.000 0.429 104 I N 6.848 127.470 120.570 0.086 0.000 2.307 104 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 104 I C -0.101 176.059 176.117 0.071 0.000 1.021 104 I CA -0.776 60.510 61.300 -0.022 0.000 1.224 104 I CB 1.371 39.275 38.000 -0.160 0.000 1.376 104 I HN 0.200 nan 8.210 nan 0.000 0.470 105 V N 5.576 125.556 119.914 0.110 0.000 2.521 105 V HA 0.028 4.148 4.120 -0.000 0.000 0.286 105 V C 1.340 177.508 176.094 0.124 0.000 1.034 105 V CA 0.148 62.553 62.300 0.176 0.000 1.045 105 V CB 0.846 32.854 31.823 0.308 0.000 0.974 105 V HN 0.912 nan 8.190 nan 0.000 0.480 106 T N 0.312 114.936 114.554 0.115 0.000 3.023 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.253 106 T C 0.632 175.363 174.700 0.052 0.000 1.038 106 T CA 0.373 62.507 62.100 0.055 0.000 0.962 106 T CB 0.506 69.423 68.868 0.081 0.000 1.018 106 T HN 1.201 nan 8.240 nan 0.000 0.521 107 G N -0.071 108.830 108.800 0.168 0.000 2.355 107 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 107 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 107 G C -2.059 173.043 174.900 0.337 0.000 1.507 107 G CA -0.417 44.821 45.100 0.230 0.000 0.823 107 G HN 0.611 nan 8.290 nan 0.000 0.569 108 A N 0.293 123.330 122.820 0.361 0.000 2.359 108 A HA 0.864 5.184 4.320 -0.000 0.000 0.303 108 A C 0.104 177.854 177.584 0.277 0.000 1.066 108 A CA -0.315 51.877 52.037 0.258 0.000 0.730 108 A CB 1.541 20.635 19.000 0.156 0.000 1.211 108 A HN 1.246 nan 8.150 nan 0.000 0.439 109 S N 0.833 116.669 115.700 0.227 0.000 2.632 109 S HA 0.786 5.255 4.470 -0.000 0.000 0.271 109 S C -0.715 174.049 174.600 0.275 0.000 1.260 109 S CA -0.071 58.278 58.200 0.249 0.000 1.010 109 S CB 0.574 63.959 63.200 0.307 0.000 0.965 109 S HN 1.021 nan 8.310 nan 0.000 0.534 110 Y N -1.176 119.179 120.300 0.092 0.000 2.677 110 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 110 Y C -1.263 174.714 175.900 0.129 0.000 1.196 110 Y CA -1.374 56.730 58.100 0.005 0.000 1.059 110 Y CB 0.492 38.769 38.460 -0.306 0.000 1.315 110 Y HN 0.388 nan 8.280 nan 0.000 0.455 111 N N 2.811 121.686 118.700 0.293 0.000 2.455 111 N HA 0.163 4.903 4.740 -0.000 0.000 0.280 111 N C -0.614 174.991 175.510 0.159 0.000 1.055 111 N CA -0.560 52.617 53.050 0.211 0.000 0.961 111 N CB 1.697 40.375 38.487 0.318 0.000 1.121 111 N HN 0.857 nan 8.380 nan 0.000 0.476 112 Q N 0.772 120.608 119.800 0.060 0.000 2.535 112 Q HA 0.498 4.838 4.340 -0.000 0.000 0.228 112 Q C 0.443 176.569 176.000 0.210 0.000 1.062 112 Q CA -0.506 55.377 55.803 0.134 0.000 0.967 112 Q CB 0.512 29.295 28.738 0.075 0.000 1.273 112 Q HN 0.656 nan 8.270 nan 0.000 0.554 113 G N -1.144 107.826 108.800 0.284 0.000 2.362 113 G HA2 0.246 4.206 3.960 -0.000 0.000 0.517 113 G HA3 0.246 4.206 3.960 -0.000 0.000 0.517 113 G C 0.414 175.529 174.900 0.360 0.000 1.256 113 G CA -0.128 45.122 45.100 0.251 0.000 1.027 113 G HN 1.460 nan 8.290 nan 0.000 0.491 114 G N -0.408 108.545 108.800 0.256 0.000 2.678 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.362 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.362 114 G C 1.743 176.773 174.900 0.216 0.000 1.169 114 G CA 2.348 47.581 45.100 0.223 0.000 0.933 114 G HN 2.004 nan 8.290 nan 0.000 0.587 115 L N -0.335 120.959 121.223 0.118 0.000 2.013 115 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 115 L C 2.943 179.814 176.870 0.001 0.000 1.073 115 L CA 2.739 57.563 54.840 -0.026 0.000 0.753 115 L CB -0.366 41.552 42.059 -0.235 0.000 0.890 115 L HN 0.477 nan 8.230 nan 0.000 0.432 116 F N -1.520 118.525 119.950 0.159 0.000 2.171 116 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 116 F C 2.366 178.293 175.800 0.211 0.000 1.090 116 F CA 1.646 59.740 58.000 0.156 0.000 1.293 116 F CB -1.003 38.076 39.000 0.132 0.000 1.013 116 F HN 0.134 nan 8.300 nan 0.000 0.486 117 Y N 1.171 121.636 120.300 0.275 0.000 2.181 117 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 117 Y C 2.358 178.318 175.900 0.100 0.000 1.146 117 Y CA 1.568 59.771 58.100 0.171 0.000 1.164 117 Y CB -0.729 37.814 38.460 0.138 0.000 0.982 117 Y HN 0.110 nan 8.280 nan 0.000 0.515 118 Q N -1.512 118.277 119.800 -0.018 0.000 2.084 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 118 Q C 1.901 177.768 176.000 -0.222 0.000 0.978 118 Q CA 1.919 57.597 55.803 -0.208 0.000 0.844 118 Q CB -0.296 28.333 28.738 -0.181 0.000 0.898 118 Q HN 0.568 nan 8.270 nan 0.000 0.426 119 Y N -0.176 120.059 120.300 -0.108 0.000 2.269 119 Y HA -0.054 4.496 4.550 -0.000 0.000 0.294 119 Y C 1.844 177.697 175.900 -0.078 0.000 1.120 119 Y CA 0.818 58.856 58.100 -0.104 0.000 1.159 119 Y CB 0.232 38.616 38.460 -0.126 0.000 1.024 119 Y HN 0.025 nan 8.280 nan 0.000 0.532 120 L N -1.125 120.178 121.223 0.133 0.000 2.446 120 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 120 L C 0.823 177.704 176.870 0.018 0.000 1.116 120 L CA 0.515 55.413 54.840 0.095 0.000 0.844 120 L CB -0.114 42.045 42.059 0.167 0.000 0.970 120 L HN 0.116 nan 8.230 nan 0.000 0.457 121 R N 0.202 120.639 120.500 -0.106 0.000 3.954 121 R HA -0.193 4.147 4.340 -0.000 0.000 0.422 121 R C -0.642 175.610 176.300 -0.080 0.000 1.091 121 R CA 1.119 57.087 56.100 -0.221 0.000 1.168 121 R CB -1.983 28.250 30.300 -0.112 0.000 1.752 121 R HN 0.706 nan 8.270 nan 0.000 0.547 122 D N -2.944 117.529 120.400 0.121 0.000 2.865 122 D HA 0.157 4.797 4.640 -0.000 0.000 0.343 122 D C -0.503 176.010 176.300 0.354 0.000 1.372 122 D CA -0.965 53.216 54.000 0.301 0.000 0.862 122 D CB -0.101 40.799 40.800 0.168 0.000 1.425 122 D HN -0.116 nan 8.370 nan 0.000 0.501 123 N N -0.569 118.280 118.700 0.249 0.000 2.279 123 N HA 0.394 5.134 4.740 -0.000 0.000 0.226 123 N C -0.346 175.248 175.510 0.141 0.000 1.126 123 N CA -0.085 53.083 53.050 0.196 0.000 0.846 123 N CB 0.822 39.377 38.487 0.115 0.000 1.050 123 N HN 0.597 nan 8.380 nan 0.000 0.502 124 A N 0.310 123.214 122.820 0.140 0.000 2.498 124 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 124 A C 0.476 178.133 177.584 0.121 0.000 1.068 124 A CA -0.019 52.081 52.037 0.105 0.000 0.766 124 A CB 0.234 19.292 19.000 0.096 0.000 1.003 124 A HN 0.409 nan 8.150 nan 0.000 0.497 125 C N 3.714 123.059 119.300 0.074 0.000 2.210 125 C HA 0.365 4.825 4.460 -0.000 0.000 0.377 125 C C 0.626 175.689 174.990 0.122 0.000 1.037 125 C CA -0.650 58.409 59.018 0.068 0.000 1.405 125 C CB -1.945 25.773 27.740 -0.037 0.000 1.802 125 C HN 0.561 nan 8.230 nan 0.000 0.495 126 V N 3.748 123.780 119.914 0.197 0.000 2.637 126 V HA 0.280 4.400 4.120 -0.000 0.000 0.296 126 V C 1.004 177.210 176.094 0.187 0.000 1.046 126 V CA -0.170 62.228 62.300 0.163 0.000 1.066 126 V CB 0.801 32.718 31.823 0.157 0.000 0.968 126 V HN 0.899 nan 8.190 nan 0.000 0.483 127 A N 4.093 126.990 122.820 0.129 0.000 2.537 127 A HA 0.235 4.555 4.320 -0.000 0.000 0.260 127 A C 0.733 178.411 177.584 0.157 0.000 1.082 127 A CA 0.390 52.504 52.037 0.128 0.000 0.765 127 A CB -0.003 19.042 19.000 0.076 0.000 1.019 127 A HN 0.818 nan 8.150 nan 0.000 0.507 128 S N 2.733 118.567 115.700 0.223 0.000 2.695 128 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 128 S C 0.220 174.986 174.600 0.276 0.000 1.203 128 S CA 0.054 58.418 58.200 0.273 0.000 1.061 128 S CB -0.616 62.772 63.200 0.314 0.000 1.152 128 S HN 1.073 nan 8.310 nan 0.000 0.495 129 T N 2.418 117.023 114.554 0.086 0.000 2.906 129 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 129 T C -3.140 171.213 174.700 -0.580 0.000 1.075 129 T CA -2.021 59.955 62.100 -0.207 0.000 1.005 129 T CB 1.918 70.736 68.868 -0.083 0.000 1.136 129 T HN 0.290 nan 8.240 nan 0.000 0.498 130 P HA 0.304 nan 4.420 nan 0.000 0.279 130 P C -0.767 176.382 177.300 -0.252 0.000 1.276 130 P CA -0.312 62.302 63.100 -0.809 0.000 0.801 130 P CB 0.508 31.702 31.700 -0.843 0.000 1.127 131 D N -0.658 119.679 120.400 -0.104 0.000 2.425 131 D HA -0.019 4.621 4.640 -0.000 0.000 0.247 131 D C 0.944 177.262 176.300 0.030 0.000 1.147 131 D CA -0.134 53.870 54.000 0.007 0.000 0.879 131 D CB -0.057 40.766 40.800 0.038 0.000 1.179 131 D HN 0.171 nan 8.370 nan 0.000 0.456 132 F N 3.324 123.238 119.950 -0.059 0.000 2.069 132 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 132 F C 1.809 177.590 175.800 -0.032 0.000 1.113 132 F CA 1.672 59.644 58.000 -0.047 0.000 1.214 132 F CB -0.090 38.890 39.000 -0.033 0.000 0.978 132 F HN 0.566 nan 8.300 nan 0.000 0.474 133 E N -0.104 120.074 120.200 -0.037 0.000 2.051 133 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 133 E C 2.104 178.616 176.600 -0.146 0.000 0.991 133 E CA 1.407 57.730 56.400 -0.129 0.000 0.799 133 E CB -0.536 29.171 29.700 0.011 0.000 0.748 133 E HN 0.346 nan 8.360 nan 0.000 0.449 134 L N 1.094 122.270 121.223 -0.078 0.000 2.046 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 134 L C 2.209 179.020 176.870 -0.099 0.000 1.077 134 L CA 1.919 56.722 54.840 -0.063 0.000 0.747 134 L CB -0.726 41.324 42.059 -0.016 0.000 0.896 134 L HN 0.054 nan 8.230 nan 0.000 0.432 135 T N -0.174 114.298 114.554 -0.137 0.000 2.746 135 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 135 T C 1.713 176.293 174.700 -0.201 0.000 1.039 135 T CA 1.470 63.477 62.100 -0.154 0.000 1.142 135 T CB -0.306 68.467 68.868 -0.157 0.000 0.866 135 T HN 0.357 nan 8.240 nan 0.000 0.444 136 N N 0.964 119.490 118.700 -0.289 0.000 2.309 136 N HA 0.001 4.741 4.740 -0.000 0.000 0.182 136 N C 1.808 177.217 175.510 -0.169 0.000 1.018 136 N CA 0.790 53.678 53.050 -0.270 0.000 0.876 136 N CB -0.071 38.186 38.487 -0.383 0.000 0.972 136 N HN 0.465 nan 8.380 nan 0.000 0.434 137 K N 0.648 120.965 120.400 -0.138 0.000 2.057 137 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 137 K C 2.062 178.623 176.600 -0.065 0.000 1.050 137 K CA 0.674 56.911 56.287 -0.085 0.000 0.935 137 K CB -0.112 32.350 32.500 -0.063 0.000 0.715 137 K HN 0.114 nan 8.250 nan 0.000 0.439 138 L N 0.635 121.814 121.223 -0.073 0.000 2.083 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 138 L C 2.316 179.137 176.870 -0.082 0.000 1.083 138 L CA 0.818 55.639 54.840 -0.031 0.000 0.752 138 L CB -0.388 41.615 42.059 -0.093 0.000 0.899 138 L HN -0.002 nan 8.230 nan 0.000 0.433 139 V N -0.614 119.179 119.914 -0.201 0.000 2.343 139 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 139 V C 2.529 178.518 176.094 -0.175 0.000 1.051 139 V CA 2.350 64.459 62.300 -0.318 0.000 1.036 139 V CB -0.687 31.009 31.823 -0.211 0.000 0.654 139 V HN 0.483 nan 8.190 nan 0.000 0.451 140 T N -0.887 113.616 114.554 -0.086 0.000 2.746 140 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 140 T C 2.143 176.829 174.700 -0.023 0.000 1.039 140 T CA 1.866 63.944 62.100 -0.037 0.000 1.142 140 T CB -0.287 68.558 68.868 -0.037 0.000 0.866 140 T HN 0.501 nan 8.240 nan 0.000 0.444 141 S N 0.231 115.919 115.700 -0.021 0.000 2.356 141 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 141 S C 1.741 176.286 174.600 -0.093 0.000 1.032 141 S CA 0.978 59.149 58.200 -0.048 0.000 1.005 141 S CB -0.521 62.650 63.200 -0.048 0.000 0.867 141 S HN 0.396 nan 8.310 nan 0.000 0.449 142 F N 2.363 122.179 119.950 -0.223 0.000 2.186 142 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 142 F C 2.940 178.714 175.800 -0.043 0.000 1.090 142 F CA 1.372 59.242 58.000 -0.216 0.000 1.307 142 F CB -0.723 38.032 39.000 -0.408 0.000 1.019 142 F HN 0.352 nan 8.300 nan 0.000 0.489 143 S N -0.354 115.442 115.700 0.159 0.000 2.423 143 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 143 S C 1.990 176.651 174.600 0.102 0.000 1.014 143 S CA 1.089 59.434 58.200 0.242 0.000 0.965 143 S CB -0.569 62.775 63.200 0.239 0.000 0.785 143 S HN 0.442 nan 8.310 nan 0.000 0.495 144 K N 1.454 121.873 120.400 0.033 0.000 2.097 144 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 144 K C 1.923 178.510 176.600 -0.021 0.000 1.050 144 K CA 0.744 57.030 56.287 -0.002 0.000 0.938 144 K CB -0.054 32.429 32.500 -0.027 0.000 0.718 144 K HN 0.261 nan 8.250 nan 0.000 0.442 145 R N 0.949 121.414 120.500 -0.058 0.000 2.363 145 R HA 0.125 4.465 4.340 -0.000 0.000 0.236 145 R C -0.323 175.964 176.300 -0.022 0.000 0.966 145 R CA -0.032 56.020 56.100 -0.079 0.000 1.100 145 R CB -0.086 30.099 30.300 -0.191 0.000 1.125 145 R HN 0.286 nan 8.270 nan 0.000 0.514 146 N N 1.204 119.922 118.700 0.031 0.000 2.714 146 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 146 N C -0.877 174.697 175.510 0.108 0.000 1.014 146 N CA 0.998 54.089 53.050 0.068 0.000 0.735 146 N CB -0.907 37.604 38.487 0.041 0.000 0.924 146 N HN 0.306 nan 8.380 nan 0.000 0.540 147 L N -0.066 121.260 121.223 0.171 0.000 2.325 147 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 147 L C 0.861 177.966 176.870 0.392 0.000 1.054 147 L CA -0.888 54.124 54.840 0.286 0.000 0.804 147 L CB 1.127 43.316 42.059 0.216 0.000 1.200 147 L HN -0.116 nan 8.230 nan 0.000 0.436 148 K N 3.365 123.972 120.400 0.345 0.000 2.316 148 K HA 0.292 4.612 4.320 -0.000 0.000 0.289 148 K C -1.189 175.566 176.600 0.258 0.000 1.070 148 K CA 0.084 56.455 56.287 0.139 0.000 0.928 148 K CB 0.067 32.607 32.500 0.066 0.000 1.039 148 K HN 0.380 nan 8.250 nan 0.000 0.480 149 Y N 1.733 122.031 120.300 -0.003 0.000 2.615 149 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 149 Y C -1.545 174.195 175.900 -0.265 0.000 1.089 149 Y CA -1.440 56.674 58.100 0.023 0.000 1.049 149 Y CB 0.932 39.437 38.460 0.075 0.000 1.296 149 Y HN 0.370 nan 8.280 nan 0.000 0.470 150 Y N 0.400 120.854 120.300 0.257 0.000 2.499 150 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 150 Y C -0.843 175.206 175.900 0.248 0.000 0.987 150 Y CA -1.555 56.656 58.100 0.185 0.000 1.044 150 Y CB 2.317 40.879 38.460 0.169 0.000 1.245 150 Y HN 0.563 nan 8.280 nan 0.000 0.461 151 V N 1.859 121.982 119.914 0.348 0.000 2.459 151 V HA 0.966 5.086 4.120 -0.000 0.000 0.295 151 V C 0.126 176.343 176.094 0.204 0.000 1.029 151 V CA -0.272 62.173 62.300 0.242 0.000 0.874 151 V CB 1.036 32.978 31.823 0.199 0.000 0.985 151 V HN 1.000 nan 8.190 nan 0.000 0.438 152 G N 3.418 112.319 108.800 0.169 0.000 2.349 152 G HA2 0.290 4.250 3.960 -0.000 0.000 0.294 152 G HA3 0.290 4.250 3.960 -0.000 0.000 0.294 152 G C -1.716 173.269 174.900 0.140 0.000 1.380 152 G CA -0.878 44.312 45.100 0.149 0.000 0.811 152 G HN 0.470 nan 8.290 nan 0.000 0.519 153 N N -0.637 118.144 118.700 0.135 0.000 2.493 153 N HA 0.644 5.384 4.740 -0.000 0.000 0.275 153 N C 0.210 175.801 175.510 0.135 0.000 1.186 153 N CA -0.088 53.050 53.050 0.147 0.000 0.978 153 N CB 1.855 40.430 38.487 0.146 0.000 1.184 153 N HN 1.066 nan 8.380 nan 0.000 0.487 154 V N -1.900 118.096 119.914 0.137 0.000 3.040 154 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 154 V C -0.919 175.225 176.094 0.083 0.000 1.115 154 V CA -1.097 61.260 62.300 0.095 0.000 0.998 154 V CB 1.815 33.672 31.823 0.057 0.000 1.042 154 V HN 0.451 nan 8.190 nan 0.000 0.433 155 F N 2.161 122.017 119.950 -0.157 0.000 2.410 155 F HA 0.730 5.257 4.527 -0.000 0.000 0.349 155 F C 0.416 176.064 175.800 -0.252 0.000 1.117 155 F CA -0.422 57.358 58.000 -0.368 0.000 1.104 155 F CB 1.500 39.967 39.000 -0.888 0.000 1.122 155 F HN 0.593 nan 8.300 nan 0.000 0.483 156 S N 4.788 119.934 115.700 -0.922 0.000 2.409 156 S HA 0.214 4.684 4.470 -0.000 0.000 0.308 156 S C -0.029 173.855 174.600 -1.194 0.000 1.080 156 S CA -0.438 57.309 58.200 -0.754 0.000 1.081 156 S CB 0.335 63.315 63.200 -0.366 0.000 1.009 156 S HN 0.724 nan 8.310 nan 0.000 0.502 157 S N 1.805 116.899 115.700 -1.010 0.000 2.601 157 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 157 S C 0.398 174.882 174.600 -0.194 0.000 1.305 157 S CA -0.562 57.284 58.200 -0.590 0.000 1.022 157 S CB 0.557 63.696 63.200 -0.102 0.000 0.940 157 S HN 0.612 nan 8.310 nan 0.000 0.525 158 D N 1.775 122.159 120.400 -0.026 0.000 2.417 158 D HA 0.255 4.895 4.640 -0.000 0.000 0.207 158 D C -0.060 176.283 176.300 0.073 0.000 1.075 158 D CA 0.294 54.317 54.000 0.038 0.000 0.851 158 D CB 0.638 41.492 40.800 0.090 0.000 0.976 158 D HN 0.510 nan 8.370 nan 0.000 0.505 159 A N 0.536 123.402 122.820 0.077 0.000 2.646 159 A HA 0.279 4.599 4.320 -0.000 0.000 0.312 159 A C 0.248 177.848 177.584 0.027 0.000 1.245 159 A CA -0.654 51.435 52.037 0.087 0.000 0.755 159 A CB -0.061 18.995 19.000 0.093 0.000 1.132 159 A HN 0.000 nan 8.150 nan 0.000 0.458 160 F N 1.842 121.725 119.950 -0.113 0.000 2.120 160 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 160 F C 0.983 176.529 175.800 -0.424 0.000 1.095 160 F CA 2.150 59.981 58.000 -0.282 0.000 1.249 160 F CB 0.002 38.808 39.000 -0.323 0.000 0.995 160 F HN 0.673 nan 8.300 nan 0.000 0.480 161 Y N -0.542 119.844 120.300 0.143 0.000 2.596 161 Y HA 0.410 4.960 4.550 -0.000 0.000 0.316 161 Y C 0.880 176.753 175.900 -0.046 0.000 1.156 161 Y CA 0.096 58.225 58.100 0.047 0.000 1.300 161 Y CB -0.163 38.370 38.460 0.121 0.000 1.130 161 Y HN 0.122 nan 8.280 nan 0.000 0.518 162 A N -0.128 122.652 122.820 -0.067 0.000 2.610 162 A HA 0.309 4.629 4.320 -0.000 0.000 0.290 162 A C -0.003 177.398 177.584 -0.305 0.000 1.001 162 A CA -0.406 51.581 52.037 -0.083 0.000 1.004 162 A CB -0.024 18.976 19.000 -0.001 0.000 1.220 162 A HN 0.327 nan 8.150 nan 0.000 0.507 163 E N 1.840 121.746 120.200 -0.489 0.000 2.561 163 E HA 0.229 4.579 4.350 -0.000 0.000 0.225 163 E C -0.904 175.490 176.600 -0.344 0.000 1.035 163 E CA -0.519 55.348 56.400 -0.889 0.000 0.904 163 E CB 0.386 29.425 29.700 -1.101 0.000 1.291 163 E HN 0.737 nan 8.360 nan 0.000 0.444 164 D N -0.114 120.224 120.400 -0.103 0.000 2.440 164 D HA 0.006 4.646 4.640 -0.000 0.000 0.269 164 D C 0.889 177.264 176.300 0.125 0.000 1.249 164 D CA -0.447 53.568 54.000 0.024 0.000 1.055 164 D CB 0.743 41.568 40.800 0.042 0.000 1.104 164 D HN 0.066 nan 8.370 nan 0.000 0.561 165 E N -0.999 119.253 120.200 0.087 0.000 2.072 165 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 165 E C 1.718 178.371 176.600 0.088 0.000 0.985 165 E CA 0.631 57.081 56.400 0.084 0.000 0.801 165 E CB -0.039 29.687 29.700 0.043 0.000 0.750 165 E HN 0.421 nan 8.360 nan 0.000 0.452 166 E N 0.675 120.920 120.200 0.075 0.000 2.118 166 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 166 E C 1.729 178.353 176.600 0.040 0.000 0.992 166 E CA 0.705 57.123 56.400 0.031 0.000 0.804 166 E CB -0.272 29.440 29.700 0.021 0.000 0.741 166 E HN 0.220 nan 8.360 nan 0.000 0.458 167 F N 0.813 120.752 119.950 -0.018 0.000 2.091 167 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 167 F C 2.229 178.078 175.800 0.082 0.000 1.103 167 F CA 1.446 59.472 58.000 0.044 0.000 1.228 167 F CB -0.410 38.652 39.000 0.103 0.000 0.984 167 F HN -0.154 nan 8.300 nan 0.000 0.477 168 V N 0.854 120.864 119.914 0.160 0.000 2.287 168 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 168 V C 2.495 178.548 176.094 -0.068 0.000 1.053 168 V CA 2.472 64.800 62.300 0.048 0.000 1.027 168 V CB -0.890 30.987 31.823 0.090 0.000 0.646 168 V HN 0.380 nan 8.190 nan 0.000 0.447 169 K N 0.262 120.617 120.400 -0.076 0.000 2.097 169 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 169 K C 2.264 178.742 176.600 -0.203 0.000 1.050 169 K CA 1.692 57.914 56.287 -0.108 0.000 0.938 169 K CB -0.134 32.316 32.500 -0.084 0.000 0.718 169 K HN 0.415 nan 8.250 nan 0.000 0.442 170 K N -0.113 120.091 120.400 -0.326 0.000 1.985 170 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 170 K C 1.780 177.983 176.600 -0.662 0.000 1.047 170 K CA 2.037 57.990 56.287 -0.556 0.000 0.932 170 K CB -0.273 31.750 32.500 -0.795 0.000 0.716 170 K HN 0.266 nan 8.250 nan 0.000 0.439 171 W N 0.994 122.024 121.300 -0.450 0.000 2.402 171 W HA -0.120 4.540 4.660 -0.000 0.000 0.286 171 W C 2.613 178.989 176.519 -0.237 0.000 1.221 171 W CA 1.027 58.118 57.345 -0.424 0.000 1.257 171 W CB -0.297 28.777 29.460 -0.644 0.000 1.120 171 W HN 0.247 nan 8.180 nan 0.000 0.551 172 S N -0.214 115.470 115.700 -0.027 0.000 2.402 172 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 172 S C 1.821 176.403 174.600 -0.030 0.000 1.021 172 S CA 1.295 59.487 58.200 -0.014 0.000 0.974 172 S CB -1.078 62.102 63.200 -0.032 0.000 0.800 172 S HN 0.227 nan 8.310 nan 0.000 0.484 173 S N 1.387 117.036 115.700 -0.085 0.000 2.522 173 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 173 S C 1.529 176.083 174.600 -0.076 0.000 0.986 173 S CA -0.096 58.054 58.200 -0.083 0.000 0.929 173 S CB -0.369 62.758 63.200 -0.122 0.000 0.769 173 S HN 0.559 nan 8.310 nan 0.000 0.529 174 R N 0.576 121.032 120.500 -0.074 0.000 2.388 174 R HA 0.336 4.676 4.340 -0.000 0.000 0.247 174 R C 1.191 177.515 176.300 0.041 0.000 0.931 174 R CA 0.357 56.435 56.100 -0.037 0.000 1.082 174 R CB 0.109 30.366 30.300 -0.071 0.000 1.135 174 R HN 0.534 nan 8.270 nan 0.000 0.525 175 G N 0.952 109.780 108.800 0.045 0.000 2.136 175 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 175 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 175 G C -0.466 174.493 174.900 0.098 0.000 0.989 175 G CA -0.425 44.718 45.100 0.070 0.000 0.682 175 G HN 0.312 nan 8.290 nan 0.000 0.522 176 N N 0.163 118.930 118.700 0.112 0.000 2.421 176 N HA 0.550 5.290 4.740 -0.000 0.000 0.285 176 N C 1.456 177.010 175.510 0.073 0.000 1.027 176 N CA -0.027 53.096 53.050 0.122 0.000 0.918 176 N CB 1.302 39.896 38.487 0.179 0.000 1.152 176 N HN 0.454 nan 8.380 nan 0.000 0.485 177 I N -1.809 118.793 120.570 0.054 0.000 3.956 177 I HA 0.518 4.688 4.170 -0.000 0.000 0.333 177 I C 0.330 176.426 176.117 -0.036 0.000 1.302 177 I CA -0.179 61.113 61.300 -0.014 0.000 1.122 177 I CB 0.378 38.366 38.000 -0.019 0.000 1.013 177 I HN 0.263 nan 8.210 nan 0.000 0.405 178 A N 0.536 123.366 122.820 0.017 0.000 2.601 178 A HA 0.740 5.060 4.320 -0.000 0.000 0.291 178 A C -1.565 176.048 177.584 0.048 0.000 1.075 178 A CA -0.474 51.573 52.037 0.017 0.000 0.671 178 A CB 1.958 20.965 19.000 0.011 0.000 1.277 178 A HN 0.055 nan 8.150 nan 0.000 0.417 179 V N 0.784 120.730 119.914 0.053 0.000 2.656 179 V HA 0.856 4.976 4.120 -0.000 0.000 0.307 179 V C -0.671 175.429 176.094 0.009 0.000 1.051 179 V CA 0.187 62.526 62.300 0.064 0.000 0.893 179 V CB 1.683 33.632 31.823 0.210 0.000 0.999 179 V HN 1.473 nan 8.190 nan 0.000 0.426 180 E N 5.372 125.537 120.200 -0.057 0.000 2.350 180 E HA 0.554 4.904 4.350 -0.000 0.000 0.243 180 E C -0.464 176.063 176.600 -0.121 0.000 0.959 180 E CA -0.615 55.755 56.400 -0.051 0.000 0.883 180 E CB 1.360 31.037 29.700 -0.039 0.000 1.820 180 E HN 0.417 nan 8.360 nan 0.000 0.441 181 M N -0.816 118.726 119.600 -0.097 0.000 2.268 181 M HA 0.332 4.812 4.480 -0.000 0.000 0.355 181 M C 0.079 176.289 176.300 -0.150 0.000 0.938 181 M CA 0.203 55.427 55.300 -0.126 0.000 1.025 181 M CB 0.797 33.372 32.600 -0.043 0.000 1.773 181 M HN 0.456 nan 8.290 nan 0.000 0.613 182 E N -0.515 119.579 120.200 -0.177 0.000 2.485 182 E HA 0.126 4.476 4.350 -0.000 0.000 0.213 182 E C 1.557 177.943 176.600 -0.356 0.000 0.923 182 E CA 0.217 56.462 56.400 -0.257 0.000 1.054 182 E CB 0.148 29.656 29.700 -0.320 0.000 1.077 182 E HN 0.324 nan 8.360 nan 0.000 0.509 183 C N 1.214 120.278 119.300 -0.393 0.000 2.398 183 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 183 C C 2.796 177.336 174.990 -0.750 0.000 1.222 183 C CA 1.377 59.970 59.018 -0.708 0.000 1.746 183 C CB -0.918 26.457 27.740 -0.608 0.000 2.039 183 C HN 0.580 nan 8.230 nan 0.000 0.470 184 A N -0.030 122.580 122.820 -0.350 0.000 1.908 184 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 184 A C 2.188 179.707 177.584 -0.110 0.000 1.181 184 A CA 2.621 54.567 52.037 -0.151 0.000 0.627 184 A CB -1.125 17.825 19.000 -0.084 0.000 0.818 184 A HN 0.587 nan 8.150 nan 0.000 0.445 185 T N 0.050 114.491 114.554 -0.188 0.000 2.708 185 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 185 T C 1.859 176.389 174.700 -0.283 0.000 1.037 185 T CA 1.493 63.400 62.100 -0.322 0.000 1.146 185 T CB -0.417 68.235 68.868 -0.361 0.000 0.865 185 T HN 0.360 nan 8.240 nan 0.000 0.435 186 L N 0.683 121.715 121.223 -0.319 0.000 1.989 186 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 186 L C 2.066 178.947 176.870 0.017 0.000 1.071 186 L CA 1.796 56.496 54.840 -0.233 0.000 0.749 186 L CB -0.910 40.942 42.059 -0.346 0.000 0.890 186 L HN 0.335 nan 8.230 nan 0.000 0.431 187 F N -0.981 118.950 119.950 -0.032 0.000 2.113 187 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 187 F C 2.334 178.120 175.800 -0.024 0.000 1.103 187 F CA 1.098 59.100 58.000 0.004 0.000 1.248 187 F CB -0.828 38.187 39.000 0.025 0.000 0.999 187 F HN 0.079 nan 8.300 nan 0.000 0.475 188 T N 0.831 115.468 114.554 0.138 0.000 2.708 188 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 188 T C 1.842 176.475 174.700 -0.113 0.000 1.037 188 T CA 1.020 63.139 62.100 0.032 0.000 1.146 188 T CB -0.512 68.388 68.868 0.054 0.000 0.865 188 T HN 0.034 nan 8.240 nan 0.000 0.435 189 L N 1.202 122.293 121.223 -0.221 0.000 2.083 189 L HA -0.031 4.308 4.340 -0.000 0.000 0.209 189 L C 2.507 179.144 176.870 -0.388 0.000 1.083 189 L CA 1.560 56.164 54.840 -0.395 0.000 0.752 189 L CB -0.834 40.990 42.059 -0.391 0.000 0.899 189 L HN 0.124 nan 8.230 nan 0.000 0.433 190 S N -0.795 114.851 115.700 -0.090 0.000 2.368 190 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 190 S C 1.896 176.422 174.600 -0.123 0.000 1.029 190 S CA 0.901 59.111 58.200 0.016 0.000 0.988 190 S CB -0.191 63.198 63.200 0.315 0.000 0.838 190 S HN 0.368 nan 8.310 nan 0.000 0.462 191 K N 1.030 121.390 120.400 -0.067 0.000 2.097 191 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 191 K C 2.050 178.568 176.600 -0.137 0.000 1.049 191 K CA 0.772 57.020 56.287 -0.065 0.000 0.933 191 K CB -0.694 31.797 32.500 -0.014 0.000 0.717 191 K HN 0.281 nan 8.250 nan 0.000 0.442 192 V N 1.590 121.379 119.914 -0.209 0.000 2.488 192 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 192 V C 2.042 177.938 176.094 -0.330 0.000 1.046 192 V CA 1.361 63.525 62.300 -0.227 0.000 1.053 192 V CB -0.189 31.497 31.823 -0.228 0.000 0.679 192 V HN 0.182 nan 8.190 nan 0.000 0.458 193 K N -0.061 119.984 120.400 -0.592 0.000 2.361 193 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 193 K C 1.457 177.659 176.600 -0.663 0.000 1.039 193 K CA 0.890 56.683 56.287 -0.822 0.000 1.001 193 K CB 0.310 31.726 32.500 -1.807 0.000 0.795 193 K HN 0.556 nan 8.250 nan 0.000 0.495 194 G N 1.436 109.965 108.800 -0.451 0.000 2.142 194 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.225 194 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.225 194 G C -0.474 174.433 174.900 0.013 0.000 1.015 194 G CA -0.338 44.658 45.100 -0.173 0.000 0.716 194 G HN 0.043 nan 8.290 nan 0.000 0.508 195 W N 0.119 121.470 121.300 0.085 0.000 2.448 195 W HA 0.660 5.320 4.660 -0.000 0.000 0.339 195 W C 0.552 177.143 176.519 0.121 0.000 1.124 195 W CA -1.694 55.735 57.345 0.140 0.000 1.262 195 W CB 0.962 30.605 29.460 0.305 0.000 1.251 195 W HN 0.168 nan 8.180 nan 0.000 0.597 196 K N 1.753 122.355 120.400 0.336 0.000 2.253 196 K HA 0.454 4.774 4.320 -0.000 0.000 0.277 196 K C -0.545 176.200 176.600 0.242 0.000 1.053 196 K CA 0.141 56.550 56.287 0.204 0.000 0.892 196 K CB 0.516 33.081 32.500 0.108 0.000 1.102 196 K HN 0.349 nan 8.250 nan 0.000 0.469 197 S N 1.593 117.437 115.700 0.240 0.000 2.599 197 S HA 0.908 5.378 4.470 -0.000 0.000 0.287 197 S C -1.471 173.247 174.600 0.197 0.000 1.105 197 S CA -0.817 57.555 58.200 0.287 0.000 0.899 197 S CB 1.931 65.381 63.200 0.416 0.000 1.100 197 S HN 0.791 nan 8.310 nan 0.000 0.482 198 A N 0.803 123.781 122.820 0.263 0.000 2.581 198 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 198 A C -1.307 176.470 177.584 0.323 0.000 1.119 198 A CA -0.747 51.419 52.037 0.215 0.000 0.670 198 A CB 1.475 20.523 19.000 0.079 0.000 1.280 198 A HN 0.629 nan 8.150 nan 0.000 0.425 199 T N 0.054 114.780 114.554 0.286 0.000 3.041 199 T HA 0.585 4.935 4.350 -0.000 0.000 0.321 199 T C -1.435 173.363 174.700 0.165 0.000 1.184 199 T CA -0.365 61.885 62.100 0.250 0.000 1.050 199 T CB 1.558 70.590 68.868 0.273 0.000 1.159 199 T HN 1.016 nan 8.240 nan 0.000 0.469 200 V N 3.780 123.805 119.914 0.184 0.000 2.656 200 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 200 V C -0.832 175.418 176.094 0.260 0.000 1.051 200 V CA -0.839 61.551 62.300 0.151 0.000 0.893 200 V CB 1.823 33.703 31.823 0.096 0.000 0.999 200 V HN 0.708 nan 8.190 nan 0.000 0.426 201 L N 3.982 125.323 121.223 0.196 0.000 2.362 201 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 201 L C -0.708 176.262 176.870 0.166 0.000 1.002 201 L CA -0.992 53.922 54.840 0.123 0.000 0.818 201 L CB 2.301 44.406 42.059 0.076 0.000 1.298 201 L HN 0.329 nan 8.230 nan 0.000 0.420 202 V N 2.896 122.837 119.914 0.046 0.000 2.383 202 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 202 V C 0.238 176.312 176.094 -0.033 0.000 1.036 202 V CA -0.712 61.599 62.300 0.018 0.000 0.889 202 V CB 1.676 33.483 31.823 -0.028 0.000 0.985 202 V HN 0.424 nan 8.190 nan 0.000 0.459 203 V N 5.458 125.340 119.914 -0.053 0.000 2.403 203 V HA 0.066 4.186 4.120 -0.000 0.000 0.265 203 V C 1.291 177.362 176.094 -0.039 0.000 1.034 203 V CA 0.820 63.096 62.300 -0.039 0.000 1.036 203 V CB 0.738 32.534 31.823 -0.044 0.000 1.032 203 V HN 1.112 nan 8.190 nan 0.000 0.478 204 S N 1.614 117.305 115.700 -0.015 0.000 2.540 204 S HA 0.245 4.715 4.470 -0.000 0.000 0.218 204 S C 0.132 174.746 174.600 0.024 0.000 0.977 204 S CA -0.186 58.017 58.200 0.004 0.000 0.918 204 S CB 0.230 63.437 63.200 0.010 0.000 0.806 204 S HN 0.757 nan 8.310 nan 0.000 0.496 205 D N 0.246 120.654 120.400 0.013 0.000 2.742 205 D HA 0.320 4.960 4.640 -0.000 0.000 0.262 205 D C -2.250 174.046 176.300 -0.005 0.000 1.240 205 D CA -0.388 53.624 54.000 0.021 0.000 0.752 205 D CB 1.258 42.079 40.800 0.034 0.000 1.290 205 D HN 0.004 nan 8.370 nan 0.000 0.420 206 N N 2.664 121.361 118.700 -0.005 0.000 2.540 206 N HA 0.204 4.944 4.740 -0.000 0.000 0.275 206 N C 0.119 175.619 175.510 -0.016 0.000 1.053 206 N CA -0.348 52.684 53.050 -0.029 0.000 0.876 206 N CB 1.262 39.722 38.487 -0.046 0.000 1.284 206 N HN 0.300 nan 8.380 nan 0.000 0.518 207 L N 2.610 123.825 121.223 -0.014 0.000 2.362 207 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 207 L C 2.151 179.024 176.870 0.005 0.000 1.134 207 L CA 1.236 56.077 54.840 0.002 0.000 0.807 207 L CB -0.285 41.792 42.059 0.031 0.000 0.927 207 L HN 0.685 nan 8.230 nan 0.000 0.447 208 A N -1.371 121.439 122.820 -0.017 0.000 2.195 208 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 208 A C 1.145 178.719 177.584 -0.016 0.000 1.165 208 A CA 0.266 52.290 52.037 -0.022 0.000 0.806 208 A CB -0.033 18.934 19.000 -0.055 0.000 0.847 208 A HN 0.151 nan 8.150 nan 0.000 0.482 209 K N -0.521 119.870 120.400 -0.014 0.000 2.756 209 K HA 0.412 4.732 4.320 -0.000 0.000 0.218 209 K C 0.720 177.331 176.600 0.020 0.000 1.057 209 K CA 0.347 56.635 56.287 0.000 0.000 1.056 209 K CB 0.280 32.772 32.500 -0.012 0.000 1.235 209 K HN 0.033 nan 8.250 nan 0.000 0.547 210 G N 1.126 109.944 108.800 0.030 0.000 2.679 210 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.212 210 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.212 210 G C 0.863 175.810 174.900 0.078 0.000 1.137 210 G CA 0.336 45.465 45.100 0.048 0.000 0.787 210 G HN 0.633 nan 8.290 nan 0.000 0.534 211 G N 0.416 109.262 108.800 0.077 0.000 3.181 211 G HA2 0.380 4.340 3.960 -0.000 0.000 0.219 211 G HA3 0.380 4.340 3.960 -0.000 0.000 0.219 211 G C 0.480 175.470 174.900 0.149 0.000 1.182 211 G CA -0.124 45.043 45.100 0.112 0.000 0.791 211 G HN 0.564 nan 8.290 nan 0.000 0.537 212 I N -2.620 118.026 120.570 0.127 0.000 2.569 212 I HA 0.822 4.992 4.170 -0.000 0.000 0.296 212 I C -0.598 175.622 176.117 0.172 0.000 1.028 212 I CA -1.604 59.736 61.300 0.068 0.000 1.082 212 I CB 1.880 39.869 38.000 -0.019 0.000 1.264 212 I HN 0.113 nan 8.210 nan 0.000 0.429 213 W N 5.102 126.404 121.300 0.005 0.000 3.062 213 W HA 0.809 5.469 4.660 -0.000 0.000 0.336 213 W C -2.176 174.346 176.519 0.005 0.000 1.224 213 W CA -1.273 56.075 57.345 0.005 0.000 1.159 213 W CB 1.275 30.740 29.460 0.008 0.000 1.454 213 W HN 0.660 nan 8.180 nan 0.000 0.569 214 I N 1.550 122.288 120.570 0.280 0.000 2.802 214 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 214 I C -0.506 175.771 176.117 0.266 0.000 1.176 214 I CA -0.220 61.161 61.300 0.136 0.000 1.025 214 I CB 2.631 40.654 38.000 0.038 0.000 1.243 214 I HN 0.530 nan 8.210 nan 0.000 0.424 215 T N 3.914 118.603 114.554 0.224 0.000 2.922 215 T HA 0.280 4.630 4.350 -0.000 0.000 0.285 215 T C 1.166 175.933 174.700 0.112 0.000 1.005 215 T CA -0.346 61.876 62.100 0.203 0.000 1.061 215 T CB 1.177 70.171 68.868 0.210 0.000 1.007 215 T HN 0.789 nan 8.240 nan 0.000 0.502 216 K N 2.340 122.794 120.400 0.090 0.000 2.362 216 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 216 K C 1.618 178.251 176.600 0.055 0.000 1.045 216 K CA 1.900 58.224 56.287 0.061 0.000 0.936 216 K CB -0.181 32.348 32.500 0.047 0.000 0.747 216 K HN 0.873 nan 8.250 nan 0.000 0.467 217 E N 1.987 122.223 120.200 0.061 0.000 2.016 217 E HA -0.179 4.170 4.350 -0.000 0.000 0.190 217 E C 1.674 178.303 176.600 0.049 0.000 0.985 217 E CA 0.925 57.356 56.400 0.052 0.000 0.802 217 E CB -0.310 29.422 29.700 0.054 0.000 0.762 217 E HN 0.469 nan 8.360 nan 0.000 0.448 218 E N 0.588 120.817 120.200 0.049 0.000 2.150 218 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 218 E C 2.088 178.711 176.600 0.037 0.000 0.985 218 E CA 0.788 57.209 56.400 0.036 0.000 0.814 218 E CB -0.064 29.647 29.700 0.017 0.000 0.752 218 E HN 0.169 nan 8.360 nan 0.000 0.466 219 L N 1.366 122.614 121.223 0.041 0.000 2.109 219 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 219 L C 2.196 179.097 176.870 0.052 0.000 1.086 219 L CA 1.724 56.586 54.840 0.036 0.000 0.760 219 L CB -0.175 41.905 42.059 0.035 0.000 0.910 219 L HN 0.023 nan 8.230 nan 0.000 0.437 220 E N -0.576 119.656 120.200 0.053 0.000 2.106 220 E HA -0.298 4.052 4.350 -0.000 0.000 0.192 220 E C 2.092 178.739 176.600 0.078 0.000 0.984 220 E CA 1.075 57.510 56.400 0.059 0.000 0.806 220 E CB 0.031 29.759 29.700 0.047 0.000 0.750 220 E HN 0.322 nan 8.360 nan 0.000 0.458 221 K N 0.591 121.035 120.400 0.072 0.000 2.097 221 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 221 K C 2.065 178.740 176.600 0.125 0.000 1.050 221 K CA 1.753 58.089 56.287 0.082 0.000 0.938 221 K CB -0.629 31.910 32.500 0.065 0.000 0.718 221 K HN 0.038 nan 8.250 nan 0.000 0.442 222 S N -0.555 115.222 115.700 0.129 0.000 2.355 222 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 222 S C 1.874 176.675 174.600 0.336 0.000 1.031 222 S CA 1.329 59.648 58.200 0.198 0.000 0.993 222 S CB -0.405 62.828 63.200 0.053 0.000 0.859 222 S HN 0.153 nan 8.310 nan 0.000 0.453 223 V N 2.592 122.654 119.914 0.246 0.000 2.332 223 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 223 V C 2.684 178.985 176.094 0.346 0.000 1.055 223 V CA 1.858 64.350 62.300 0.320 0.000 1.038 223 V CB -0.622 31.299 31.823 0.164 0.000 0.651 223 V HN 0.496 nan 8.190 nan 0.000 0.450 224 M N -0.347 119.374 119.600 0.201 0.000 2.067 224 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 224 M C 2.088 178.438 176.300 0.084 0.000 1.069 224 M CA 1.775 57.150 55.300 0.124 0.000 1.117 224 M CB -1.405 31.243 32.600 0.080 0.000 1.334 224 M HN 0.375 nan 8.290 nan 0.000 0.407 225 D N -0.014 120.451 120.400 0.108 0.000 2.123 225 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 225 D C 1.992 178.231 176.300 -0.102 0.000 0.992 225 D CA 1.755 55.774 54.000 0.032 0.000 0.833 225 D CB -0.546 40.315 40.800 0.102 0.000 0.954 225 D HN 0.469 nan 8.370 nan 0.000 0.455 226 G N 0.802 109.616 108.800 0.023 0.000 2.408 226 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 226 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 226 G C 1.741 176.380 174.900 -0.436 0.000 1.150 226 G CA 1.089 46.055 45.100 -0.222 0.000 0.776 226 G HN 0.386 nan 8.290 nan 0.000 0.542 227 A N 0.869 123.501 122.820 -0.313 0.000 1.940 227 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 227 A C 2.293 179.636 177.584 -0.403 0.000 1.176 227 A CA 1.984 53.739 52.037 -0.470 0.000 0.631 227 A CB -0.328 18.588 19.000 -0.141 0.000 0.814 227 A HN 0.399 nan 8.150 nan 0.000 0.446 228 K N -0.374 119.852 120.400 -0.290 0.000 2.057 228 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 228 K C 2.319 178.745 176.600 -0.290 0.000 1.049 228 K CA 1.118 57.271 56.287 -0.222 0.000 0.931 228 K CB -0.316 32.123 32.500 -0.102 0.000 0.714 228 K HN 0.435 nan 8.250 nan 0.000 0.440 229 A N 0.968 123.510 122.820 -0.463 0.000 1.933 229 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 229 A C 2.357 179.722 177.584 -0.365 0.000 1.175 229 A CA 1.324 53.020 52.037 -0.569 0.000 0.628 229 A CB -0.570 17.632 19.000 -1.330 0.000 0.814 229 A HN 0.067 nan 8.150 nan 0.000 0.444 230 V N 0.007 119.708 119.914 -0.355 0.000 2.307 230 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 230 V C 2.534 178.482 176.094 -0.243 0.000 1.045 230 V CA 1.846 64.019 62.300 -0.213 0.000 1.024 230 V CB -0.733 30.890 31.823 -0.334 0.000 0.651 230 V HN 0.564 nan 8.190 nan 0.000 0.449 231 L N -0.175 120.812 121.223 -0.394 0.000 2.131 231 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 231 L C 2.333 179.022 176.870 -0.302 0.000 1.092 231 L CA 1.367 55.875 54.840 -0.553 0.000 0.759 231 L CB -0.688 40.629 42.059 -1.237 0.000 0.903 231 L HN 0.350 nan 8.230 nan 0.000 0.435 232 D N -0.635 119.695 120.400 -0.116 0.000 2.117 232 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 232 D C 2.182 178.490 176.300 0.012 0.000 0.987 232 D CA 1.630 55.683 54.000 0.087 0.000 0.829 232 D CB -0.186 40.627 40.800 0.022 0.000 0.961 232 D HN 0.240 nan 8.370 nan 0.000 0.460 233 T N 0.869 115.397 114.554 -0.044 0.000 2.777 233 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 233 T C 2.118 176.801 174.700 -0.028 0.000 1.040 233 T CA 0.339 62.421 62.100 -0.031 0.000 1.141 233 T CB -0.192 68.660 68.868 -0.025 0.000 0.868 233 T HN 0.121 nan 8.240 nan 0.000 0.444 234 L N 1.475 122.668 121.223 -0.049 0.000 2.362 234 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 234 L C 2.280 179.139 176.870 -0.018 0.000 1.134 234 L CA 1.222 56.035 54.840 -0.046 0.000 0.807 234 L CB -0.478 41.534 42.059 -0.078 0.000 0.927 234 L HN 0.454 nan 8.230 nan 0.000 0.447 235 T N -5.075 109.490 114.554 0.019 0.000 3.129 235 T HA 0.148 4.498 4.350 -0.000 0.000 0.267 235 T C 0.787 175.508 174.700 0.034 0.000 1.018 235 T CA -0.023 62.108 62.100 0.052 0.000 0.903 235 T CB 0.044 69.005 68.868 0.154 0.000 1.067 235 T HN 0.214 nan 8.240 nan 0.000 0.549 236 S N 0.000 115.709 115.700 0.015 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.004 0.000 1.107 236 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517