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 2ic5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPXXFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDKDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.018 0.000 1.055 0 S CA 0.000 58.209 58.200 0.016 0.000 1.107 0 S CB 0.000 63.210 63.200 0.017 0.000 0.593 1 M N 1.640 121.252 119.600 0.020 0.000 2.248 1 M HA 0.190 4.669 4.480 -0.002 0.000 0.345 1 M C 0.427 176.743 176.300 0.027 0.000 1.243 1 M CA 0.093 55.407 55.300 0.023 0.000 1.090 1 M CB 0.299 32.914 32.600 0.025 0.000 1.683 1 M HN 0.837 nan 8.290 nan 0.000 0.450 2 Q N 2.516 122.332 119.800 0.027 0.000 2.320 2 Q HA 0.202 4.541 4.340 -0.002 0.000 0.311 2 Q C -1.088 174.934 176.000 0.038 0.000 1.083 2 Q CA 0.285 56.106 55.803 0.030 0.000 1.001 2 Q CB 0.477 29.233 28.738 0.029 0.000 1.074 2 Q HN 0.618 nan 8.270 nan 0.000 0.379 3 A N 5.549 128.393 122.820 0.040 0.000 2.305 3 A HA 0.713 5.032 4.320 -0.002 0.000 0.322 3 A C -0.791 176.822 177.584 0.048 0.000 1.187 3 A CA -0.684 51.383 52.037 0.051 0.000 0.825 3 A CB 0.709 19.742 19.000 0.054 0.000 1.164 3 A HN 0.803 nan 8.150 nan 0.000 0.498 4 I N 1.961 122.568 120.570 0.061 0.000 2.478 4 I HA 0.293 4.462 4.170 -0.002 0.000 0.287 4 I C -0.119 176.037 176.117 0.065 0.000 1.042 4 I CA -0.457 60.873 61.300 0.050 0.000 1.067 4 I CB 2.076 40.109 38.000 0.056 0.000 1.233 4 I HN 0.699 nan 8.210 nan 0.000 0.431 5 K N 6.003 126.409 120.400 0.009 0.000 2.262 5 K HA 0.423 4.742 4.320 -0.002 0.000 0.282 5 K C -1.139 175.392 176.600 -0.114 0.000 1.066 5 K CA -0.296 55.970 56.287 -0.035 0.000 0.901 5 K CB 1.186 33.569 32.500 -0.195 0.000 1.089 5 K HN 0.695 nan 8.250 nan 0.000 0.476 6 C N 5.328 124.624 119.300 -0.006 0.000 2.345 6 C HA 0.587 5.046 4.460 -0.002 0.000 0.323 6 C C -0.822 174.164 174.990 -0.007 0.000 1.276 6 C CA -0.505 58.490 59.018 -0.037 0.000 1.543 6 C CB 0.353 28.155 27.740 0.104 0.000 2.211 6 C HN 0.608 nan 8.230 nan 0.000 0.493 7 V N 6.902 126.684 119.914 -0.221 0.000 2.459 7 V HA 0.510 4.628 4.120 -0.002 0.000 0.295 7 V C -0.187 175.931 176.094 0.040 0.000 1.029 7 V CA -0.419 61.823 62.300 -0.097 0.000 0.874 7 V CB 1.708 33.322 31.823 -0.349 0.000 0.985 7 V HN 0.722 nan 8.190 nan 0.000 0.438 8 V N 5.917 125.913 119.914 0.136 0.000 2.370 8 V HA 0.656 4.775 4.120 -0.002 0.000 0.283 8 V C -0.061 176.053 176.094 0.033 0.000 1.023 8 V CA -0.444 61.910 62.300 0.090 0.000 0.857 8 V CB 1.557 33.441 31.823 0.102 0.000 0.985 8 V HN 0.765 nan 8.190 nan 0.000 0.443 9 V N 1.860 121.731 119.914 -0.072 0.000 3.102 9 V HA 1.166 5.284 4.120 -0.002 0.000 0.312 9 V C 0.010 175.694 176.094 -0.683 0.000 1.135 9 V CA -0.072 62.019 62.300 -0.349 0.000 1.022 9 V CB 1.666 33.339 31.823 -0.250 0.000 1.056 9 V HN 1.481 nan 8.190 nan 0.000 0.436 10 G N 0.695 108.662 108.800 -1.389 0.000 2.353 10 G HA2 0.310 4.268 3.960 -0.002 0.000 0.308 10 G HA3 0.310 4.268 3.960 -0.002 0.000 0.308 10 G C -1.660 172.864 174.900 -0.627 0.000 1.418 10 G CA -0.611 43.703 45.100 -1.310 0.000 0.966 10 G HN 0.932 nan 8.290 nan 0.000 0.638 11 D N -0.108 120.297 120.400 0.009 0.000 2.390 11 D HA 0.436 5.075 4.640 -0.002 0.000 0.236 11 D C 1.393 177.785 176.300 0.154 0.000 1.189 11 D CA 1.260 55.449 54.000 0.314 0.000 0.887 11 D CB 0.509 41.515 40.800 0.343 0.000 1.198 11 D HN 0.811 nan 8.370 nan 0.000 0.444 12 G N -0.262 108.652 108.800 0.191 0.000 2.321 12 G HA2 0.321 4.280 3.960 -0.002 0.000 0.237 12 G HA3 0.321 4.280 3.960 -0.002 0.000 0.237 12 G C 0.761 175.734 174.900 0.121 0.000 1.282 12 G CA 0.264 45.449 45.100 0.142 0.000 0.886 12 G HN 0.930 nan 8.290 nan 0.000 0.528 13 A N 0.247 123.127 122.820 0.100 0.000 3.021 13 A HA -0.215 4.104 4.320 -0.002 0.000 0.257 13 A C 1.861 179.494 177.584 0.081 0.000 1.277 13 A CA 2.056 54.147 52.037 0.089 0.000 1.012 13 A CB -2.211 16.845 19.000 0.093 0.000 1.147 13 A HN 2.243 nan 8.150 nan 0.000 0.861 14 V N -3.534 116.423 119.914 0.071 0.000 3.041 14 V HA 0.499 4.617 4.120 -0.002 0.000 0.260 14 V C 1.831 177.943 176.094 0.031 0.000 1.105 14 V CA 1.460 63.793 62.300 0.055 0.000 1.125 14 V CB -0.260 31.593 31.823 0.050 0.000 0.730 14 V HN 2.518 nan 8.190 nan 0.000 0.479 15 G N 0.261 109.086 108.800 0.040 0.000 2.151 15 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.156 15 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.156 15 G C 0.473 175.393 174.900 0.034 0.000 1.017 15 G CA 0.264 45.394 45.100 0.050 0.000 0.686 15 G HN 0.478 nan 8.290 nan 0.000 0.503 16 K N -0.367 120.046 120.400 0.022 0.000 2.026 16 K HA -0.061 4.258 4.320 -0.002 0.000 0.208 16 K C 2.549 179.170 176.600 0.035 0.000 1.048 16 K CA 1.916 58.218 56.287 0.024 0.000 0.929 16 K CB -0.252 32.255 32.500 0.011 0.000 0.713 16 K HN 0.317 nan 8.250 nan 0.000 0.439 17 T N 0.806 115.381 114.554 0.035 0.000 2.821 17 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 17 T C 2.152 176.804 174.700 -0.080 0.000 1.046 17 T CA 1.048 63.153 62.100 0.007 0.000 1.139 17 T CB -0.367 68.525 68.868 0.041 0.000 0.871 17 T HN 0.288 nan 8.240 nan 0.000 0.454 18 C N 0.928 120.188 119.300 -0.067 0.000 2.440 18 C HA 0.075 4.534 4.460 -0.002 0.000 0.278 18 C C 2.628 177.614 174.990 -0.007 0.000 1.295 18 C CA 0.072 59.022 59.018 -0.113 0.000 1.738 18 C CB -1.342 26.355 27.740 -0.071 0.000 1.987 18 C HN 0.503 nan 8.230 nan 0.000 0.492 19 L N 0.622 121.874 121.223 0.049 0.000 2.012 19 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 19 L C 2.366 179.289 176.870 0.089 0.000 1.073 19 L CA 1.949 56.856 54.840 0.111 0.000 0.748 19 L CB -0.490 41.638 42.059 0.115 0.000 0.891 19 L HN 0.307 nan 8.230 nan 0.000 0.431 20 L N -1.047 120.153 121.223 -0.037 0.000 2.046 20 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 20 L C 2.507 179.139 176.870 -0.397 0.000 1.077 20 L CA 1.506 56.197 54.840 -0.247 0.000 0.747 20 L CB -0.534 41.267 42.059 -0.431 0.000 0.896 20 L HN 0.294 nan 8.230 nan 0.000 0.432 21 I N -1.081 119.256 120.570 -0.389 0.000 2.286 21 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 21 I C 2.829 178.851 176.117 -0.158 0.000 1.104 21 I CA 1.088 62.196 61.300 -0.321 0.000 1.397 21 I CB -0.204 37.646 38.000 -0.250 0.000 1.072 21 I HN 0.175 nan 8.210 nan 0.000 0.417 22 S N -0.020 115.644 115.700 -0.060 0.000 2.368 22 S HA -0.238 4.231 4.470 -0.002 0.000 0.224 22 S C 2.139 176.756 174.600 0.029 0.000 1.029 22 S CA 1.271 59.495 58.200 0.041 0.000 0.988 22 S CB -0.351 62.954 63.200 0.175 0.000 0.838 22 S HN 0.474 nan 8.310 nan 0.000 0.462 23 Y N 2.585 122.822 120.300 -0.104 0.000 2.114 23 Y HA -0.150 4.399 4.550 -0.001 0.000 0.284 23 Y C 2.795 178.573 175.900 -0.203 0.000 1.143 23 Y CA 2.479 60.480 58.100 -0.164 0.000 1.135 23 Y CB -1.224 37.022 38.460 -0.357 0.000 0.980 23 Y HN 0.462 nan 8.280 nan 0.000 0.499 24 T N -3.450 110.874 114.554 -0.382 0.000 2.857 24 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 24 T C 1.686 176.225 174.700 -0.268 0.000 1.048 24 T CA 1.711 63.568 62.100 -0.404 0.000 1.139 24 T CB -1.073 67.661 68.868 -0.222 0.000 0.874 24 T HN 0.514 nan 8.240 nan 0.000 0.455 25 T N -1.980 112.464 114.554 -0.183 0.000 3.022 25 T HA 0.202 4.551 4.350 -0.002 0.000 0.250 25 T C 1.047 175.689 174.700 -0.096 0.000 1.060 25 T CA 0.427 62.456 62.100 -0.117 0.000 1.013 25 T CB -0.495 68.327 68.868 -0.077 0.000 0.982 25 T HN 0.363 nan 8.240 nan 0.000 0.508 26 N N 0.902 119.540 118.700 -0.102 0.000 2.800 26 N HA -0.149 4.590 4.740 -0.002 0.000 0.250 26 N C -0.381 175.124 175.510 -0.008 0.000 1.078 26 N CA 0.844 53.861 53.050 -0.055 0.000 0.804 26 N CB -1.500 36.948 38.487 -0.064 0.000 1.135 26 N HN 1.021 nan 8.380 nan 0.000 0.565 27 A N -0.126 122.696 122.820 0.003 0.000 2.422 27 A HA 0.613 4.932 4.320 -0.002 0.000 0.302 27 A C -0.755 176.877 177.584 0.080 0.000 1.041 27 A CA -0.642 51.420 52.037 0.043 0.000 0.708 27 A CB 0.671 19.679 19.000 0.013 0.000 1.257 27 A HN 0.268 nan 8.150 nan 0.000 0.414 28 F N 3.653 123.589 119.950 -0.022 0.000 2.427 28 F HA 0.559 5.084 4.527 -0.003 0.000 0.352 28 F C -1.882 173.908 175.800 -0.017 0.000 1.100 28 F CA -1.732 56.257 58.000 -0.018 0.000 1.191 28 F CB 0.663 39.656 39.000 -0.011 0.000 1.128 28 F HN 0.376 nan 8.300 nan 0.000 0.533 29 P HA 0.149 nan 4.420 nan 0.000 0.265 29 P C 0.111 177.242 177.300 -0.283 0.000 1.187 29 P CA 0.191 63.043 63.100 -0.413 0.000 0.766 29 P CB 0.739 32.154 31.700 -0.474 0.000 0.820 30 G N 1.034 109.777 108.800 -0.096 0.000 2.964 30 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.191 30 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.191 30 G C 1.080 175.969 174.900 -0.018 0.000 1.978 30 G CA -0.041 45.057 45.100 -0.003 0.000 0.861 30 G HN 0.392 nan 8.290 nan 0.000 0.584 31 E N -1.605 118.587 120.200 -0.012 0.000 2.112 31 E HA -0.000 4.348 4.350 -0.002 0.000 0.190 31 E C 0.509 177.091 176.600 -0.030 0.000 0.979 31 E CA 0.262 56.656 56.400 -0.011 0.000 0.814 31 E CB -0.299 29.398 29.700 -0.004 0.000 0.762 31 E HN 0.281 nan 8.360 nan 0.000 0.460 32 Y N 0.447 120.721 120.300 -0.044 0.000 2.425 32 Y HA 0.540 5.089 4.550 -0.002 0.000 0.347 32 Y C -0.304 175.550 175.900 -0.078 0.000 0.976 32 Y CA -1.567 56.502 58.100 -0.051 0.000 1.190 32 Y CB -0.545 37.889 38.460 -0.044 0.000 1.136 32 Y HN 0.154 nan 8.280 nan 0.000 0.517 33 I N 9.597 130.123 120.570 -0.074 0.000 2.354 33 I HA 0.343 4.512 4.170 -0.002 0.000 0.286 33 I C -1.651 174.430 176.117 -0.060 0.000 1.007 33 I CA -1.858 59.391 61.300 -0.086 0.000 1.167 33 I CB 1.605 39.551 38.000 -0.089 0.000 1.320 33 I HN 0.599 nan 8.210 nan 0.000 0.458 38 D N 1.089 121.464 120.400 -0.042 0.000 2.432 38 D HA 0.333 4.972 4.640 -0.002 0.000 0.258 38 D C -0.614 175.429 176.300 -0.430 0.000 1.146 38 D CA -0.166 53.637 54.000 -0.329 0.000 1.015 38 D CB 1.159 41.605 40.800 -0.590 0.000 1.107 38 D HN 0.260 nan 8.370 nan 0.000 0.529 39 N N 0.961 119.280 118.700 -0.634 0.000 2.417 39 N HA 0.200 4.939 4.740 -0.002 0.000 0.274 39 N C -1.055 174.086 175.510 -0.615 0.000 0.987 39 N CA -0.304 52.346 53.050 -0.668 0.000 0.912 39 N CB 0.732 38.643 38.487 -0.959 0.000 1.177 39 N HN 0.249 nan 8.380 nan 0.000 0.490 40 Y N -0.022 120.177 120.300 -0.168 0.000 2.334 40 Y HA 0.345 4.894 4.550 -0.003 0.000 0.328 40 Y C 0.705 176.558 175.900 -0.078 0.000 1.130 40 Y CA -0.504 57.534 58.100 -0.104 0.000 1.163 40 Y CB 1.239 39.659 38.460 -0.068 0.000 1.207 40 Y HN 0.272 nan 8.280 nan 0.000 0.471 41 S N 2.187 117.914 115.700 0.045 0.000 2.474 41 S HA 0.772 5.241 4.470 -0.002 0.000 0.321 41 S C -0.401 174.219 174.600 0.033 0.000 1.080 41 S CA -0.816 57.405 58.200 0.036 0.000 1.106 41 S CB 0.734 63.934 63.200 -0.000 0.000 0.984 41 S HN 0.753 nan 8.310 nan 0.000 0.464 42 A N 3.678 126.523 122.820 0.042 0.000 2.330 42 A HA 0.804 5.123 4.320 -0.002 0.000 0.329 42 A C -0.482 177.112 177.584 0.017 0.000 1.135 42 A CA -0.913 51.122 52.037 -0.003 0.000 0.817 42 A CB 0.696 19.689 19.000 -0.013 0.000 1.269 42 A HN 0.655 nan 8.150 nan 0.000 0.469 43 N N -0.094 118.599 118.700 -0.012 0.000 2.362 43 N HA 0.615 5.354 4.740 -0.002 0.000 0.298 43 N C -1.309 174.211 175.510 0.016 0.000 1.048 43 N CA -0.233 52.823 53.050 0.009 0.000 0.858 43 N CB 1.888 40.373 38.487 -0.003 0.000 1.218 43 N HN 0.327 nan 8.380 nan 0.000 0.488 44 V N 1.795 121.737 119.914 0.047 0.000 2.709 44 V HA 0.395 4.514 4.120 -0.002 0.000 0.308 44 V C -0.289 175.836 176.094 0.051 0.000 1.062 44 V CA -0.819 61.520 62.300 0.065 0.000 0.901 44 V CB 2.032 33.928 31.823 0.122 0.000 1.003 44 V HN 0.570 nan 8.190 nan 0.000 0.425 45 M N 6.189 125.815 119.600 0.043 0.000 2.105 45 M HA 0.600 5.079 4.480 -0.002 0.000 0.350 45 M C -0.700 175.625 176.300 0.042 0.000 1.308 45 M CA -0.283 55.038 55.300 0.035 0.000 1.108 45 M CB 0.935 33.550 32.600 0.025 0.000 1.622 45 M HN 0.663 nan 8.290 nan 0.000 0.468 46 V N 2.758 122.696 119.914 0.039 0.000 2.525 46 V HA 0.549 4.667 4.120 -0.002 0.000 0.299 46 V C -0.765 175.347 176.094 0.030 0.000 1.034 46 V CA -0.834 61.489 62.300 0.039 0.000 0.863 46 V CB 1.593 33.443 31.823 0.045 0.000 0.999 46 V HN 0.864 nan 8.190 nan 0.000 0.423 47 D N 3.938 124.353 120.400 0.026 0.000 2.686 47 D HA -0.163 4.476 4.640 -0.002 0.000 0.235 47 D C 1.389 177.701 176.300 0.019 0.000 1.160 47 D CA 2.157 56.169 54.000 0.021 0.000 0.645 47 D CB -1.251 39.560 40.800 0.020 0.000 1.039 47 D HN 2.080 nan 8.370 nan 0.000 0.423 48 G N -1.662 107.149 108.800 0.019 0.000 2.155 48 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.257 48 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.257 48 G C 0.213 175.122 174.900 0.016 0.000 0.983 48 G CA 0.725 45.834 45.100 0.016 0.000 0.676 48 G HN 0.578 nan 8.290 nan 0.000 0.528 49 K N 0.585 120.997 120.400 0.019 0.000 2.427 49 K HA 0.707 5.026 4.320 -0.002 0.000 0.252 49 K C -2.661 173.953 176.600 0.023 0.000 0.931 49 K CA -1.149 55.150 56.287 0.019 0.000 0.793 49 K CB 3.103 35.614 32.500 0.019 0.000 1.211 49 K HN 0.194 nan 8.250 nan 0.000 0.426 50 P HA 0.363 nan 4.420 nan 0.000 0.279 50 P C -0.740 176.577 177.300 0.029 0.000 1.239 50 P CA -0.353 62.761 63.100 0.023 0.000 0.789 50 P CB 0.923 32.633 31.700 0.017 0.000 0.933 51 V N 3.235 123.171 119.914 0.038 0.000 2.680 51 V HA 0.298 4.417 4.120 -0.002 0.000 0.309 51 V C 0.263 176.387 176.094 0.051 0.000 1.052 51 V CA -0.686 61.641 62.300 0.045 0.000 0.908 51 V CB 1.857 33.713 31.823 0.054 0.000 1.001 51 V HN 0.549 nan 8.190 nan 0.000 0.431 52 N N 3.993 122.724 118.700 0.052 0.000 2.469 52 N HA 0.255 4.994 4.740 -0.002 0.000 0.239 52 N C -1.047 174.511 175.510 0.079 0.000 1.053 52 N CA -0.279 52.805 53.050 0.057 0.000 0.937 52 N CB 0.891 39.408 38.487 0.050 0.000 1.163 52 N HN 0.548 nan 8.380 nan 0.000 0.509 53 L N 3.563 124.842 121.223 0.093 0.000 2.255 53 L HA 0.624 4.962 4.340 -0.002 0.000 0.289 53 L C 0.426 177.382 176.870 0.142 0.000 1.046 53 L CA -0.452 54.462 54.840 0.125 0.000 0.816 53 L CB 0.684 42.833 42.059 0.149 0.000 1.197 53 L HN 0.572 nan 8.230 nan 0.000 0.427 54 G N 6.382 115.291 108.800 0.183 0.000 2.320 54 G HA2 0.530 4.489 3.960 -0.002 0.000 0.300 54 G HA3 0.530 4.489 3.960 -0.002 0.000 0.300 54 G C -0.950 174.167 174.900 0.362 0.000 1.126 54 G CA -0.504 44.746 45.100 0.250 0.000 0.896 54 G HN 0.570 nan 8.290 nan 0.000 0.436 55 L N 2.261 123.663 121.223 0.297 0.000 2.305 55 L HA 0.422 4.761 4.340 -0.002 0.000 0.284 55 L C -1.049 176.035 176.870 0.358 0.000 1.013 55 L CA -0.806 54.246 54.840 0.354 0.000 0.819 55 L CB 1.776 43.989 42.059 0.255 0.000 1.227 55 L HN 0.481 nan 8.230 nan 0.000 0.417 56 W N 2.520 123.897 121.300 0.129 0.000 2.294 56 W HA 0.314 4.972 4.660 -0.003 0.000 0.314 56 W C 0.220 176.827 176.519 0.146 0.000 1.044 56 W CA -0.560 56.856 57.345 0.119 0.000 1.284 56 W CB 0.952 30.455 29.460 0.071 0.000 1.231 56 W HN 0.315 nan 8.180 nan 0.000 0.419 57 D N 1.708 122.303 120.400 0.325 0.000 2.339 57 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 57 D C 0.159 176.591 176.300 0.220 0.000 1.115 57 D CA 0.443 54.613 54.000 0.284 0.000 0.917 57 D CB 1.222 42.231 40.800 0.349 0.000 1.192 57 D HN 0.324 nan 8.370 nan 0.000 0.428 58 T N -1.161 113.441 114.554 0.080 0.000 2.883 58 T HA 0.755 5.104 4.350 -0.002 0.000 0.296 58 T C -0.688 173.715 174.700 -0.496 0.000 1.117 58 T CA -1.034 60.962 62.100 -0.174 0.000 1.006 58 T CB 1.345 70.196 68.868 -0.028 0.000 1.191 58 T HN 0.348 nan 8.240 nan 0.000 0.508 59 A N 0.384 122.549 122.820 -1.093 0.000 2.328 59 A HA 0.676 4.994 4.320 -0.002 0.000 0.284 59 A C 1.341 178.722 177.584 -0.339 0.000 1.160 59 A CA -0.257 51.115 52.037 -1.108 0.000 0.818 59 A CB 0.109 17.839 19.000 -2.117 0.000 1.087 59 A HN 1.297 nan 8.150 nan 0.000 0.504 60 G N 1.252 110.005 108.800 -0.079 0.000 2.813 60 G HA2 0.231 4.190 3.960 -0.002 0.000 0.209 60 G HA3 0.231 4.190 3.960 -0.002 0.000 0.209 60 G C 0.533 175.648 174.900 0.358 0.000 1.150 60 G CA 0.176 45.390 45.100 0.190 0.000 0.785 60 G HN 0.695 nan 8.290 nan 0.000 0.535 61 Q N 0.024 119.984 119.800 0.268 0.000 2.368 61 Q HA 0.301 4.640 4.340 -0.002 0.000 0.237 61 Q C 1.495 177.661 176.000 0.276 0.000 0.987 61 Q CA 0.006 55.984 55.803 0.292 0.000 0.896 61 Q CB 1.144 30.082 28.738 0.333 0.000 1.241 61 Q HN 0.555 nan 8.270 nan 0.000 0.485 62 E N 0.340 120.636 120.200 0.161 0.000 2.204 62 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 62 E C -0.032 176.599 176.600 0.051 0.000 0.990 62 E CA 1.753 58.199 56.400 0.077 0.000 0.821 62 E CB -0.047 29.669 29.700 0.026 0.000 0.750 62 E HN 0.655 nan 8.360 nan 0.000 0.477 63 D N -0.040 120.382 120.400 0.036 0.000 2.263 63 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 63 D C 0.496 176.626 176.300 -0.285 0.000 0.971 63 D CA 0.977 54.890 54.000 -0.144 0.000 0.867 63 D CB -0.114 40.543 40.800 -0.239 0.000 0.929 63 D HN 0.397 nan 8.370 nan 0.000 0.492 64 Y N 0.293 120.604 120.300 0.019 0.000 2.571 64 Y HA 0.141 4.687 4.550 -0.005 0.000 0.275 64 Y C 1.094 176.984 175.900 -0.016 0.000 1.179 64 Y CA -0.323 57.774 58.100 -0.005 0.000 1.242 64 Y CB 0.316 38.750 38.460 -0.044 0.000 1.126 64 Y HN -0.157 nan 8.280 nan 0.000 0.524 65 D N 0.343 120.790 120.400 0.078 0.000 2.218 65 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 65 D C 1.834 178.136 176.300 0.003 0.000 0.976 65 D CA 1.213 55.232 54.000 0.032 0.000 0.853 65 D CB 0.100 40.891 40.800 -0.016 0.000 0.939 65 D HN 0.381 nan 8.370 nan 0.000 0.481 66 R N -0.551 119.947 120.500 -0.005 0.000 2.189 66 R HA 0.199 4.538 4.340 -0.002 0.000 0.203 66 R C 2.169 178.457 176.300 -0.020 0.000 1.012 66 R CA 0.130 56.223 56.100 -0.012 0.000 1.015 66 R CB 0.203 30.495 30.300 -0.012 0.000 0.938 66 R HN 0.185 nan 8.270 nan 0.000 0.472 67 L N -0.028 121.200 121.223 0.009 0.000 2.202 67 L HA 0.055 4.394 4.340 -0.002 0.000 0.205 67 L C 2.663 179.517 176.870 -0.027 0.000 1.083 67 L CA 0.720 55.578 54.840 0.029 0.000 0.790 67 L CB -0.275 41.858 42.059 0.123 0.000 0.942 67 L HN 0.053 nan 8.230 nan 0.000 0.452 68 R N 0.824 121.302 120.500 -0.035 0.000 2.083 68 R HA -0.164 4.174 4.340 -0.002 0.000 0.237 68 R C -0.631 175.357 176.300 -0.519 0.000 1.137 68 R CA 1.741 57.752 56.100 -0.148 0.000 0.951 68 R CB -1.126 29.153 30.300 -0.035 0.000 0.851 68 R HN 0.204 nan 8.270 nan 0.000 0.434 69 P HA -0.098 nan 4.420 nan 0.000 0.228 69 P C 0.689 177.562 177.300 -0.713 0.000 1.151 69 P CA 0.989 63.284 63.100 -1.343 0.000 0.770 69 P CB -0.051 30.948 31.700 -1.168 0.000 0.786 70 L N -1.498 119.519 121.223 -0.345 0.000 2.353 70 L HA -0.104 4.235 4.340 -0.002 0.000 0.220 70 L C 1.795 178.619 176.870 -0.077 0.000 1.133 70 L CA 1.187 55.946 54.840 -0.136 0.000 0.798 70 L CB -0.796 41.239 42.059 -0.040 0.000 0.922 70 L HN -0.004 nan 8.230 nan 0.000 0.445 71 S N -1.560 114.080 115.700 -0.101 0.000 2.562 71 S HA -0.003 4.466 4.470 -0.002 0.000 0.221 71 S C 1.569 176.158 174.600 -0.018 0.000 0.975 71 S CA 0.095 58.302 58.200 0.012 0.000 0.918 71 S CB -0.081 63.246 63.200 0.213 0.000 0.772 71 S HN 0.333 nan 8.310 nan 0.000 0.531 72 Y N 1.428 121.679 120.300 -0.082 0.000 2.337 72 Y HA 0.196 4.744 4.550 -0.004 0.000 0.293 72 Y C -1.781 174.077 175.900 -0.070 0.000 1.123 72 Y CA -1.728 56.363 58.100 -0.015 0.000 1.201 72 Y CB -2.219 36.323 38.460 0.137 0.000 1.011 72 Y HN 0.147 nan 8.280 nan 0.000 0.545 73 P HA -0.034 nan 4.420 nan 0.000 0.266 73 P C 0.255 177.511 177.300 -0.074 0.000 1.195 73 P CA 0.958 64.076 63.100 0.030 0.000 0.768 73 P CB 0.325 32.040 31.700 0.024 0.000 0.838 74 Q N -2.117 117.655 119.800 -0.047 0.000 2.416 74 Q HA -0.158 4.181 4.340 -0.002 0.000 0.235 74 Q C -0.372 175.534 176.000 -0.156 0.000 0.773 74 Q CA 1.117 56.871 55.803 -0.081 0.000 1.286 74 Q CB -2.748 25.941 28.738 -0.082 0.000 1.556 74 Q HN 0.512 nan 8.270 nan 0.000 0.650 75 T N 1.180 115.614 114.554 -0.200 0.000 2.901 75 T HA 0.093 4.442 4.350 -0.002 0.000 0.301 75 T C 1.015 175.584 174.700 -0.219 0.000 1.012 75 T CA -0.130 61.761 62.100 -0.349 0.000 1.135 75 T CB 0.649 69.125 68.868 -0.653 0.000 0.936 75 T HN 0.045 nan 8.240 nan 0.000 0.539 76 D N 1.100 121.377 120.400 -0.206 0.000 2.301 76 D HA 0.163 4.802 4.640 -0.002 0.000 0.206 76 D C 0.387 176.637 176.300 -0.084 0.000 0.979 76 D CA 0.566 54.508 54.000 -0.097 0.000 0.874 76 D CB 0.697 41.462 40.800 -0.058 0.000 0.968 76 D HN 0.297 nan 8.370 nan 0.000 0.510 77 V N 0.362 120.169 119.914 -0.179 0.000 2.950 77 V HA 0.333 4.452 4.120 -0.002 0.000 0.295 77 V C -1.924 174.025 176.094 -0.242 0.000 1.297 77 V CA -0.785 61.456 62.300 -0.099 0.000 0.962 77 V CB 1.832 33.634 31.823 -0.035 0.000 1.081 77 V HN -0.190 nan 8.190 nan 0.000 0.432 78 F N 5.582 125.501 119.950 -0.052 0.000 2.450 78 F HA 0.688 5.215 4.527 0.000 0.000 0.332 78 F C 0.123 175.889 175.800 -0.056 0.000 1.093 78 F CA -0.682 57.277 58.000 -0.069 0.000 1.003 78 F CB 1.865 40.806 39.000 -0.098 0.000 1.151 78 F HN 0.269 nan 8.300 nan 0.000 0.474 79 L N 4.777 126.071 121.223 0.118 0.000 2.287 79 L HA 0.503 4.842 4.340 -0.002 0.000 0.287 79 L C -0.629 176.273 176.870 0.053 0.000 1.022 79 L CA -0.509 54.350 54.840 0.031 0.000 0.814 79 L CB 1.388 43.400 42.059 -0.078 0.000 1.217 79 L HN 0.503 nan 8.230 nan 0.000 0.420 80 I N 2.668 123.275 120.570 0.062 0.000 2.312 80 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 80 I C -0.375 175.783 176.117 0.069 0.000 1.008 80 I CA -0.270 61.057 61.300 0.045 0.000 1.226 80 I CB 1.452 39.525 38.000 0.122 0.000 1.371 80 I HN 0.602 nan 8.210 nan 0.000 0.468 81 C N 6.895 126.184 119.300 -0.018 0.000 2.355 81 C HA 0.708 5.167 4.460 -0.002 0.000 0.332 81 C C -0.179 174.888 174.990 0.128 0.000 1.255 81 C CA -0.601 58.417 59.018 0.001 0.000 1.792 81 C CB 0.423 28.113 27.740 -0.082 0.000 2.300 81 C HN 0.656 nan 8.230 nan 0.000 0.515 82 F N 0.536 120.529 119.950 0.072 0.000 2.599 82 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 82 F C -0.243 175.619 175.800 0.103 0.000 1.076 82 F CA -0.887 57.187 58.000 0.124 0.000 0.937 82 F CB 0.922 40.070 39.000 0.246 0.000 1.282 82 F HN 0.410 nan 8.300 nan 0.000 0.460 83 S N 2.537 118.290 115.700 0.090 0.000 2.505 83 S HA 0.310 4.779 4.470 -0.002 0.000 0.276 83 S C 0.925 175.561 174.600 0.060 0.000 1.274 83 S CA -0.663 57.529 58.200 -0.014 0.000 1.053 83 S CB 0.303 63.548 63.200 0.074 0.000 0.919 83 S HN 0.809 nan 8.310 nan 0.000 0.490 84 L N 4.513 125.677 121.223 -0.099 0.000 2.349 84 L HA -0.052 4.287 4.340 -0.002 0.000 0.220 84 L C 1.605 178.516 176.870 0.069 0.000 1.130 84 L CA 0.785 55.640 54.840 0.026 0.000 0.791 84 L CB -0.429 41.608 42.059 -0.037 0.000 0.918 84 L HN 0.778 nan 8.230 nan 0.000 0.444 85 V N -5.732 114.219 119.914 0.062 0.000 3.214 85 V HA 0.250 4.369 4.120 -0.002 0.000 0.330 85 V C 0.501 176.647 176.094 0.088 0.000 1.403 85 V CA -0.256 62.080 62.300 0.060 0.000 1.143 85 V CB 0.492 32.336 31.823 0.036 0.000 1.098 85 V HN 0.173 nan 8.190 nan 0.000 0.463 86 S N 1.187 116.970 115.700 0.139 0.000 2.395 86 S HA 0.553 5.022 4.470 -0.002 0.000 0.207 86 S C -1.780 172.947 174.600 0.211 0.000 1.454 86 S CA -0.870 57.425 58.200 0.159 0.000 1.211 86 S CB 1.628 64.928 63.200 0.167 0.000 1.093 86 S HN 0.261 nan 8.310 nan 0.000 0.472 87 P HA -0.085 nan 4.420 nan 0.000 0.217 87 P C 1.460 178.884 177.300 0.207 0.000 1.148 87 P CA 1.274 64.488 63.100 0.190 0.000 0.828 87 P CB 0.160 31.934 31.700 0.123 0.000 0.783 88 A N 0.141 123.056 122.820 0.159 0.000 1.902 88 A HA -0.215 4.103 4.320 -0.002 0.000 0.217 88 A C 2.405 180.094 177.584 0.175 0.000 1.181 88 A CA 2.396 54.515 52.037 0.136 0.000 0.623 88 A CB -1.640 17.427 19.000 0.112 0.000 0.818 88 A HN 0.355 nan 8.150 nan 0.000 0.443 89 S N -1.423 114.419 115.700 0.238 0.000 2.402 89 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 89 S C 1.794 176.600 174.600 0.343 0.000 1.021 89 S CA 1.335 59.721 58.200 0.309 0.000 0.974 89 S CB -0.611 62.788 63.200 0.332 0.000 0.800 89 S HN 0.513 nan 8.310 nan 0.000 0.484 90 F N 2.986 122.986 119.950 0.082 0.000 2.128 90 F HA 0.101 4.625 4.527 -0.004 0.000 0.295 90 F C 2.389 178.081 175.800 -0.180 0.000 1.100 90 F CA 1.555 59.387 58.000 -0.280 0.000 1.260 90 F CB -0.447 38.323 39.000 -0.384 0.000 1.009 90 F HN 0.090 nan 8.300 nan 0.000 0.476 91 E N 0.320 120.447 120.200 -0.121 0.000 2.153 91 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 91 E C 1.814 178.337 176.600 -0.129 0.000 0.988 91 E CA 0.823 57.097 56.400 -0.209 0.000 0.811 91 E CB -0.687 28.968 29.700 -0.075 0.000 0.746 91 E HN 0.446 nan 8.360 nan 0.000 0.466 92 N N 0.637 119.335 118.700 -0.002 0.000 2.453 92 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 92 N C 1.864 177.440 175.510 0.111 0.000 1.041 92 N CA 0.307 53.380 53.050 0.038 0.000 0.900 92 N CB -0.072 38.505 38.487 0.149 0.000 0.961 92 N HN 0.007 nan 8.380 nan 0.000 0.443 93 V N 0.951 120.939 119.914 0.124 0.000 2.287 93 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 93 V C 2.507 178.639 176.094 0.064 0.000 1.053 93 V CA 1.755 64.149 62.300 0.158 0.000 1.027 93 V CB -0.362 31.424 31.823 -0.063 0.000 0.646 93 V HN 0.306 nan 8.190 nan 0.000 0.447 94 R N -0.264 120.183 120.500 -0.089 0.000 2.093 94 R HA 0.009 4.347 4.340 -0.002 0.000 0.224 94 R C 2.202 178.508 176.300 0.010 0.000 1.101 94 R CA 1.235 57.322 56.100 -0.023 0.000 0.979 94 R CB -0.310 29.906 30.300 -0.141 0.000 0.877 94 R HN 0.476 nan 8.270 nan 0.000 0.441 95 A N 0.375 123.154 122.820 -0.069 0.000 2.016 95 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 95 A C 1.872 179.357 177.584 -0.166 0.000 1.162 95 A CA 1.317 53.293 52.037 -0.102 0.000 0.662 95 A CB -0.027 18.910 19.000 -0.105 0.000 0.812 95 A HN 0.348 nan 8.150 nan 0.000 0.450 96 K N -2.720 117.536 120.400 -0.241 0.000 2.509 96 K HA 0.091 4.409 4.320 -0.002 0.000 0.205 96 K C 1.609 177.941 176.600 -0.446 0.000 1.336 96 K CA 0.085 56.088 56.287 -0.473 0.000 0.912 96 K CB -0.262 31.736 32.500 -0.836 0.000 1.568 96 K HN 0.388 nan 8.250 nan 0.000 0.475 97 W N 0.445 121.762 121.300 0.027 0.000 2.407 97 W HA -0.098 4.565 4.660 0.005 0.000 0.305 97 W C 2.180 178.710 176.519 0.019 0.000 1.196 97 W CA 0.897 58.261 57.345 0.032 0.000 1.311 97 W CB -0.475 29.019 29.460 0.056 0.000 1.135 97 W HN 0.242 nan 8.180 nan 0.000 0.514 98 Y N 2.103 122.464 120.300 0.100 0.000 2.097 98 Y HA -0.150 4.396 4.550 -0.006 0.000 0.282 98 Y C -0.758 175.119 175.900 -0.039 0.000 1.152 98 Y CA 1.284 59.385 58.100 0.002 0.000 1.136 98 Y CB -2.078 36.368 38.460 -0.024 0.000 0.975 98 Y HN -0.216 nan 8.280 nan 0.000 0.498 99 P HA -0.194 nan 4.420 nan 0.000 0.216 99 P C 1.375 178.562 177.300 -0.187 0.000 1.150 99 P CA 2.394 65.261 63.100 -0.389 0.000 0.837 99 P CB -0.132 31.405 31.700 -0.271 0.000 0.786 100 E N -0.363 119.783 120.200 -0.090 0.000 2.047 100 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 100 E C 1.878 178.573 176.600 0.158 0.000 0.987 100 E CA 1.108 57.549 56.400 0.068 0.000 0.799 100 E CB -0.370 29.399 29.700 0.115 0.000 0.752 100 E HN -0.095 nan 8.360 nan 0.000 0.449 101 V N 1.441 121.328 119.914 -0.044 0.000 2.295 101 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 101 V C 2.508 178.455 176.094 -0.244 0.000 1.049 101 V CA 1.762 63.830 62.300 -0.386 0.000 1.024 101 V CB -0.510 30.880 31.823 -0.721 0.000 0.648 101 V HN 0.256 nan 8.190 nan 0.000 0.447 102 R N -0.937 119.445 120.500 -0.197 0.000 2.148 102 R HA -0.099 4.239 4.340 -0.002 0.000 0.223 102 R C 2.216 178.432 176.300 -0.140 0.000 1.088 102 R CA 1.023 57.011 56.100 -0.186 0.000 0.985 102 R CB -0.915 29.219 30.300 -0.277 0.000 0.880 102 R HN 0.675 nan 8.270 nan 0.000 0.451 103 H N 0.052 119.007 119.070 -0.191 0.000 2.387 103 H HA -0.119 4.437 4.556 0.001 0.000 0.299 103 H C 1.279 176.433 175.328 -0.291 0.000 1.090 103 H CA 1.490 57.390 56.048 -0.246 0.000 1.332 103 H CB 0.324 29.915 29.762 -0.284 0.000 1.386 103 H HN 0.319 nan 8.280 nan 0.000 0.516 104 H N -1.527 117.574 119.070 0.052 0.000 2.486 104 H HA 0.128 4.681 4.556 -0.004 0.000 0.287 104 H C 0.476 175.812 175.328 0.014 0.000 1.010 104 H CA 0.602 56.696 56.048 0.077 0.000 1.324 104 H CB 0.486 30.437 29.762 0.314 0.000 1.446 104 H HN 0.200 nan 8.280 nan 0.000 0.537 105 C N 3.349 122.685 119.300 0.061 0.000 3.164 105 C HA 0.181 4.640 4.460 -0.002 0.000 0.250 105 C C -1.278 173.653 174.990 -0.099 0.000 1.151 105 C CA -1.132 57.901 59.018 0.026 0.000 1.449 105 C CB 1.423 29.255 27.740 0.155 0.000 1.825 105 C HN 0.292 nan 8.230 nan 0.000 0.478 106 P HA -0.147 nan 4.420 nan 0.000 0.222 106 P C 0.736 177.830 177.300 -0.345 0.000 1.147 106 P CA 1.655 64.520 63.100 -0.391 0.000 0.790 106 P CB 0.192 31.498 31.700 -0.657 0.000 0.780 107 H N -2.215 116.875 119.070 0.034 0.000 2.986 107 H HA 0.204 4.760 4.556 -0.001 0.000 0.267 107 H C 0.317 175.684 175.328 0.064 0.000 1.072 107 H CA 0.152 56.225 56.048 0.042 0.000 1.202 107 H CB -0.228 29.553 29.762 0.032 0.000 1.535 107 H HN 0.026 nan 8.280 nan 0.000 0.522 108 T N 5.804 120.466 114.554 0.180 0.000 2.870 108 T HA 0.119 4.468 4.350 -0.002 0.000 0.300 108 T C -2.196 172.615 174.700 0.184 0.000 0.989 108 T CA -1.017 61.200 62.100 0.194 0.000 1.139 108 T CB 1.319 70.365 68.868 0.296 0.000 0.920 108 T HN 0.143 nan 8.240 nan 0.000 0.537 109 P HA 0.229 nan 4.420 nan 0.000 0.266 109 P C -0.646 176.745 177.300 0.152 0.000 1.195 109 P CA -0.042 63.129 63.100 0.118 0.000 0.768 109 P CB 0.547 32.293 31.700 0.077 0.000 0.838 110 I N 2.834 123.478 120.570 0.122 0.000 2.433 110 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 110 I C -0.134 176.032 176.117 0.081 0.000 1.001 110 I CA -1.041 60.334 61.300 0.126 0.000 1.119 110 I CB 1.624 39.686 38.000 0.102 0.000 1.289 110 I HN 0.090 nan 8.210 nan 0.000 0.438 111 L N 6.429 127.694 121.223 0.068 0.000 2.307 111 L HA 0.439 4.777 4.340 -0.002 0.000 0.284 111 L C -0.546 176.365 176.870 0.069 0.000 1.023 111 L CA -0.435 54.429 54.840 0.041 0.000 0.810 111 L CB 1.580 43.623 42.059 -0.026 0.000 1.231 111 L HN 0.388 nan 8.230 nan 0.000 0.423 112 L N 4.631 125.933 121.223 0.133 0.000 2.276 112 L HA 0.604 4.943 4.340 -0.002 0.000 0.286 112 L C -0.762 176.241 176.870 0.222 0.000 1.061 112 L CA -0.003 54.982 54.840 0.242 0.000 0.807 112 L CB 1.315 43.583 42.059 0.348 0.000 1.177 112 L HN 0.320 nan 8.230 nan 0.000 0.429 113 V N 5.016 125.004 119.914 0.124 0.000 2.407 113 V HA 0.579 4.698 4.120 -0.002 0.000 0.291 113 V C 0.594 176.541 176.094 -0.246 0.000 1.018 113 V CA -0.542 61.702 62.300 -0.094 0.000 0.842 113 V CB 1.314 33.035 31.823 -0.169 0.000 0.996 113 V HN 0.907 nan 8.190 nan 0.000 0.426 114 G N 3.113 111.673 108.800 -0.401 0.000 2.333 114 G HA2 0.528 4.487 3.960 -0.002 0.000 0.290 114 G HA3 0.528 4.487 3.960 -0.002 0.000 0.290 114 G C 0.236 174.856 174.900 -0.467 0.000 1.150 114 G CA 0.055 44.670 45.100 -0.808 0.000 0.895 114 G HN 0.761 nan 8.290 nan 0.000 0.444 115 T N -0.550 113.739 114.554 -0.441 0.000 2.923 115 T HA 0.483 4.832 4.350 -0.002 0.000 0.281 115 T C 0.460 175.068 174.700 -0.152 0.000 0.995 115 T CA -0.749 61.219 62.100 -0.220 0.000 0.985 115 T CB 1.205 69.984 68.868 -0.149 0.000 1.114 115 T HN 0.649 nan 8.240 nan 0.000 0.548 116 K N -0.143 120.209 120.400 -0.081 0.000 3.071 116 K HA -0.160 4.158 4.320 -0.002 0.000 0.265 116 K C 0.779 177.342 176.600 -0.062 0.000 1.060 116 K CA 0.460 56.714 56.287 -0.054 0.000 0.767 116 K CB -1.697 30.787 32.500 -0.027 0.000 1.241 116 K HN 0.529 nan 8.250 nan 0.000 0.486 117 L N 2.158 123.338 121.223 -0.073 0.000 2.129 117 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 117 L C 2.237 179.079 176.870 -0.047 0.000 1.087 117 L CA 2.614 57.419 54.840 -0.058 0.000 0.757 117 L CB -0.348 41.674 42.059 -0.062 0.000 0.896 117 L HN 0.432 nan 8.230 nan 0.000 0.434 118 D N -0.954 119.411 120.400 -0.058 0.000 2.265 118 D HA -0.258 4.381 4.640 -0.002 0.000 0.208 118 D C 1.901 178.174 176.300 -0.045 0.000 0.977 118 D CA 1.382 55.346 54.000 -0.059 0.000 0.871 118 D CB -0.336 40.412 40.800 -0.087 0.000 0.925 118 D HN 0.495 nan 8.370 nan 0.000 0.485 119 L N -0.304 120.897 121.223 -0.037 0.000 2.554 119 L HA 0.174 4.512 4.340 -0.002 0.000 0.225 119 L C 2.706 179.569 176.870 -0.012 0.000 1.104 119 L CA -0.209 54.618 54.840 -0.022 0.000 0.866 119 L CB -0.108 41.943 42.059 -0.015 0.000 1.047 119 L HN -0.083 nan 8.230 nan 0.000 0.468 120 R N 0.663 121.155 120.500 -0.012 0.000 2.127 120 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 120 R C 0.705 177.005 176.300 -0.000 0.000 1.134 120 R CA 1.522 57.621 56.100 -0.002 0.000 0.975 120 R CB 0.135 30.437 30.300 0.003 0.000 0.865 120 R HN 0.301 nan 8.270 nan 0.000 0.447 121 D N 0.062 120.459 120.400 -0.005 0.000 2.463 121 D HA -0.003 4.635 4.640 -0.002 0.000 0.224 121 D C -0.804 175.492 176.300 -0.006 0.000 1.174 121 D CA -0.053 53.945 54.000 -0.004 0.000 0.829 121 D CB 0.267 41.064 40.800 -0.005 0.000 0.993 121 D HN 0.247 nan 8.370 nan 0.000 0.497 122 D N 1.455 121.851 120.400 -0.006 0.000 2.348 122 D HA -0.012 4.627 4.640 -0.002 0.000 0.253 122 D C 1.419 177.719 176.300 -0.001 0.000 1.161 122 D CA -0.173 53.823 54.000 -0.006 0.000 0.876 122 D CB 1.272 42.067 40.800 -0.009 0.000 1.160 122 D HN -0.227 nan 8.370 nan 0.000 0.459 123 K N 3.074 123.474 120.400 -0.001 0.000 2.009 123 K HA -0.250 4.069 4.320 -0.002 0.000 0.210 123 K C 1.101 177.703 176.600 0.005 0.000 1.049 123 K CA 1.777 58.065 56.287 0.002 0.000 0.929 123 K CB -0.038 32.463 32.500 0.001 0.000 0.714 123 K HN 0.560 nan 8.250 nan 0.000 0.440 124 D N -0.622 119.781 120.400 0.005 0.000 2.144 124 D HA -0.113 4.526 4.640 -0.002 0.000 0.199 124 D C 1.504 177.811 176.300 0.011 0.000 0.984 124 D CA 1.576 55.581 54.000 0.008 0.000 0.834 124 D CB 0.077 40.882 40.800 0.008 0.000 0.955 124 D HN 0.240 nan 8.370 nan 0.000 0.465 125 T N -0.158 114.402 114.554 0.010 0.000 2.737 125 T HA -0.094 4.255 4.350 -0.002 0.000 0.265 125 T C 2.072 176.781 174.700 0.015 0.000 1.038 125 T CA 0.896 63.004 62.100 0.014 0.000 1.144 125 T CB -0.246 68.629 68.868 0.012 0.000 0.866 125 T HN 0.183 nan 8.240 nan 0.000 0.434 126 I N 1.014 121.591 120.570 0.012 0.000 2.208 126 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 126 I C 2.661 178.785 176.117 0.013 0.000 1.097 126 I CA 1.459 62.766 61.300 0.012 0.000 1.363 126 I CB -0.393 37.612 38.000 0.009 0.000 1.051 126 I HN 0.332 nan 8.210 nan 0.000 0.413 127 E N 0.390 120.597 120.200 0.012 0.000 2.072 127 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 127 E C 2.265 178.874 176.600 0.015 0.000 0.985 127 E CA 0.860 57.267 56.400 0.012 0.000 0.801 127 E CB -0.191 29.515 29.700 0.011 0.000 0.750 127 E HN 0.363 nan 8.360 nan 0.000 0.452 128 R N 1.145 121.656 120.500 0.017 0.000 2.096 128 R HA -0.190 4.149 4.340 -0.002 0.000 0.240 128 R C 2.316 178.630 176.300 0.024 0.000 1.139 128 R CA 1.377 57.489 56.100 0.021 0.000 0.952 128 R CB -0.310 30.004 30.300 0.023 0.000 0.854 128 R HN 0.163 nan 8.270 nan 0.000 0.436 129 L N 0.169 121.407 121.223 0.025 0.000 2.093 129 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 129 L C 2.940 179.825 176.870 0.023 0.000 1.085 129 L CA 1.273 56.129 54.840 0.027 0.000 0.755 129 L CB -0.451 41.625 42.059 0.028 0.000 0.904 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 R N 0.263 120.774 120.500 0.019 0.000 2.120 130 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 130 R C 1.566 177.876 176.300 0.017 0.000 1.123 130 R CA 1.625 57.735 56.100 0.017 0.000 0.975 130 R CB -0.118 30.190 30.300 0.014 0.000 0.866 130 R HN 0.320 nan 8.270 nan 0.000 0.446 131 D N -0.012 120.398 120.400 0.018 0.000 2.263 131 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 131 D C 0.898 177.210 176.300 0.019 0.000 0.971 131 D CA 0.990 55.000 54.000 0.017 0.000 0.867 131 D CB 0.203 41.013 40.800 0.018 0.000 0.929 131 D HN 0.032 nan 8.370 nan 0.000 0.492 132 K N -0.179 120.235 120.400 0.022 0.000 2.498 132 K HA 0.107 4.426 4.320 -0.002 0.000 0.207 132 K C 0.423 177.037 176.600 0.023 0.000 1.033 132 K CA -0.242 56.059 56.287 0.024 0.000 1.138 132 K CB 0.329 32.847 32.500 0.029 0.000 0.860 132 K HN 0.044 nan 8.250 nan 0.000 0.490 133 K N -0.305 120.107 120.400 0.020 0.000 3.129 133 K HA -0.167 4.152 4.320 -0.002 0.000 0.273 133 K C 0.097 176.710 176.600 0.021 0.000 1.123 133 K CA 1.100 57.398 56.287 0.019 0.000 0.800 133 K CB -2.786 29.725 32.500 0.017 0.000 1.238 133 K HN 0.555 nan 8.250 nan 0.000 0.492 134 L N -1.699 119.538 121.223 0.024 0.000 2.256 134 L HA 0.938 5.277 4.340 -0.002 0.000 0.261 134 L C 0.203 177.086 176.870 0.022 0.000 1.022 134 L CA -0.746 54.110 54.840 0.027 0.000 0.828 134 L CB 2.331 44.412 42.059 0.036 0.000 1.374 134 L HN 0.270 nan 8.230 nan 0.000 0.436 135 A N 0.270 123.103 122.820 0.020 0.000 2.587 135 A HA 0.838 5.157 4.320 -0.002 0.000 0.293 135 A C -2.827 174.762 177.584 0.009 0.000 1.087 135 A CA -1.380 50.665 52.037 0.014 0.000 0.692 135 A CB 1.454 20.460 19.000 0.009 0.000 1.291 135 A HN 0.367 nan 8.150 nan 0.000 0.407 136 P HA 0.197 nan 4.420 nan 0.000 0.268 136 P C -0.382 176.904 177.300 -0.024 0.000 1.208 136 P CA -0.126 62.977 63.100 0.005 0.000 0.777 136 P CB 0.223 31.930 31.700 0.011 0.000 0.875 137 I N 1.757 122.296 120.570 -0.051 0.000 2.556 137 I HA 0.052 4.221 4.170 -0.002 0.000 0.284 137 I C 1.340 177.418 176.117 -0.066 0.000 1.114 137 I CA 0.311 61.510 61.300 -0.168 0.000 1.418 137 I CB -0.379 37.411 38.000 -0.350 0.000 1.394 137 I HN 0.403 nan 8.210 nan 0.000 0.552 138 T N 3.213 117.726 114.554 -0.068 0.000 2.902 138 T HA 0.197 4.546 4.350 -0.002 0.000 0.280 138 T C 1.091 175.837 174.700 0.077 0.000 0.992 138 T CA -0.331 61.786 62.100 0.029 0.000 1.015 138 T CB 1.085 69.971 68.868 0.030 0.000 1.044 138 T HN 0.525 nan 8.240 nan 0.000 0.520 139 Y N 2.545 122.888 120.300 0.071 0.000 2.128 139 Y HA 0.060 4.610 4.550 -0.000 0.000 0.284 139 Y C -0.972 174.975 175.900 0.079 0.000 1.154 139 Y CA 1.484 59.681 58.100 0.161 0.000 1.149 139 Y CB -1.528 37.021 38.460 0.148 0.000 0.976 139 Y HN 0.521 nan 8.280 nan 0.000 0.505 140 P HA -0.178 nan 4.420 nan 0.000 0.218 140 P C 1.117 178.347 177.300 -0.115 0.000 1.148 140 P CA 2.091 65.196 63.100 0.007 0.000 0.822 140 P CB -0.064 31.679 31.700 0.072 0.000 0.784 141 Q N -1.112 118.618 119.800 -0.116 0.000 2.049 141 Q HA -0.018 4.320 4.340 -0.002 0.000 0.198 141 Q C 2.447 178.349 176.000 -0.164 0.000 0.971 141 Q CA 1.494 57.233 55.803 -0.108 0.000 0.833 141 Q CB -0.984 27.671 28.738 -0.139 0.000 0.896 141 Q HN 0.232 nan 8.270 nan 0.000 0.434 142 G N 1.039 109.615 108.800 -0.374 0.000 2.440 142 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 142 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 142 G C 1.365 175.575 174.900 -1.149 0.000 1.154 142 G CA 0.640 45.337 45.100 -0.672 0.000 0.767 142 G HN 0.226 nan 8.290 nan 0.000 0.552 143 L N 1.230 121.835 121.223 -1.030 0.000 2.083 143 L HA 0.170 4.509 4.340 -0.002 0.000 0.209 143 L C 3.068 179.731 176.870 -0.344 0.000 1.083 143 L CA 1.984 56.421 54.840 -0.671 0.000 0.752 143 L CB -0.568 41.227 42.059 -0.440 0.000 0.899 143 L HN 0.235 nan 8.230 nan 0.000 0.433 144 A N -0.996 121.673 122.820 -0.251 0.000 1.902 144 A HA -0.253 4.065 4.320 -0.002 0.000 0.217 144 A C 2.306 179.786 177.584 -0.173 0.000 1.181 144 A CA 2.070 54.015 52.037 -0.153 0.000 0.623 144 A CB -0.645 18.300 19.000 -0.092 0.000 0.818 144 A HN 0.522 nan 8.150 nan 0.000 0.443 145 M N 0.263 119.748 119.600 -0.191 0.000 2.117 145 M HA 0.005 4.483 4.480 -0.002 0.000 0.262 145 M C 2.143 178.291 176.300 -0.253 0.000 1.065 145 M CA 1.745 56.891 55.300 -0.257 0.000 1.114 145 M CB -0.604 31.797 32.600 -0.332 0.000 1.361 145 M HN 0.362 nan 8.290 nan 0.000 0.408 146 A N 0.474 123.150 122.820 -0.240 0.000 1.892 146 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 146 A C 2.197 179.693 177.584 -0.148 0.000 1.188 146 A CA 1.887 53.831 52.037 -0.156 0.000 0.631 146 A CB -0.681 18.264 19.000 -0.093 0.000 0.822 146 A HN 0.510 nan 8.150 nan 0.000 0.447 147 R N -0.560 119.854 120.500 -0.144 0.000 2.073 147 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 147 R C 2.058 178.269 176.300 -0.147 0.000 1.134 147 R CA 1.615 57.647 56.100 -0.113 0.000 0.952 147 R CB -0.924 29.323 30.300 -0.088 0.000 0.850 147 R HN 0.699 nan 8.270 nan 0.000 0.433 148 E N 1.441 121.532 120.200 -0.183 0.000 2.118 148 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 148 E C 1.695 178.092 176.600 -0.339 0.000 0.992 148 E CA 1.299 57.574 56.400 -0.210 0.000 0.804 148 E CB -0.211 29.361 29.700 -0.213 0.000 0.741 148 E HN 0.563 nan 8.360 nan 0.000 0.458 149 I N -4.297 115.989 120.570 -0.472 0.000 3.875 149 I HA 0.422 4.590 4.170 -0.002 0.000 0.329 149 I C 1.199 177.010 176.117 -0.510 0.000 1.295 149 I CA 0.424 61.166 61.300 -0.931 0.000 1.129 149 I CB 0.031 37.402 38.000 -1.047 0.000 1.008 149 I HN 0.145 nan 8.210 nan 0.000 0.413 150 G N 2.030 110.688 108.800 -0.236 0.000 2.221 150 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.265 150 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.265 150 G C 0.277 175.149 174.900 -0.046 0.000 1.041 150 G CA 0.552 45.599 45.100 -0.087 0.000 0.807 150 G HN 0.671 nan 8.290 nan 0.000 0.502 151 S N -1.140 114.520 115.700 -0.066 0.000 2.572 151 S HA 0.392 4.861 4.470 -0.002 0.000 0.279 151 S C 1.941 176.552 174.600 0.018 0.000 1.341 151 S CA 0.357 58.554 58.200 -0.005 0.000 1.043 151 S CB 1.350 64.556 63.200 0.009 0.000 0.887 151 S HN 1.579 nan 8.310 nan 0.000 0.516 152 V N 0.972 120.908 119.914 0.036 0.000 3.129 152 V HA 0.451 4.569 4.120 -0.002 0.000 0.259 152 V C 0.447 176.568 176.094 0.044 0.000 1.116 152 V CA 0.901 63.223 62.300 0.037 0.000 1.127 152 V CB -1.019 30.826 31.823 0.037 0.000 0.742 152 V HN 0.729 nan 8.190 nan 0.000 0.474 153 K N -0.554 119.881 120.400 0.058 0.000 2.572 153 K HA 0.445 4.764 4.320 -0.002 0.000 0.263 153 K C -1.937 174.742 176.600 0.133 0.000 0.932 153 K CA -0.610 55.722 56.287 0.075 0.000 0.838 153 K CB 1.818 34.338 32.500 0.033 0.000 1.366 153 K HN 0.152 nan 8.250 nan 0.000 0.425 154 Y N 4.712 125.016 120.300 0.006 0.000 2.328 154 Y HA 0.654 5.203 4.550 -0.002 0.000 0.337 154 Y C -1.593 174.326 175.900 0.032 0.000 0.966 154 Y CA -0.860 57.241 58.100 0.003 0.000 1.136 154 Y CB 0.722 39.148 38.460 -0.057 0.000 1.170 154 Y HN 0.499 nan 8.280 nan 0.000 0.470 155 L N 5.580 126.482 121.223 -0.534 0.000 2.370 155 L HA 0.587 4.925 4.340 -0.002 0.000 0.266 155 L C -0.838 175.651 176.870 -0.635 0.000 1.002 155 L CA -0.934 53.606 54.840 -0.500 0.000 0.818 155 L CB 2.541 44.444 42.059 -0.261 0.000 1.325 155 L HN 0.551 nan 8.230 nan 0.000 0.418 156 E N 1.191 121.138 120.200 -0.421 0.000 2.212 156 E HA 0.647 4.996 4.350 -0.002 0.000 0.268 156 E C -1.218 175.275 176.600 -0.178 0.000 0.902 156 E CA -0.669 55.560 56.400 -0.284 0.000 0.779 156 E CB 2.447 32.052 29.700 -0.157 0.000 1.172 156 E HN 0.690 nan 8.360 nan 0.000 0.409 157 C N -0.235 118.971 119.300 -0.156 0.000 3.318 157 C HA 0.798 5.257 4.460 -0.002 0.000 0.322 157 C C -0.722 174.221 174.990 -0.079 0.000 1.398 157 C CA -0.917 58.041 59.018 -0.100 0.000 1.339 157 C CB 1.363 29.049 27.740 -0.091 0.000 1.668 157 C HN 0.611 nan 8.230 nan 0.000 0.462 158 S N 0.198 115.870 115.700 -0.048 0.000 2.659 158 S HA 0.632 5.100 4.470 -0.002 0.000 0.312 158 S C 0.802 175.400 174.600 -0.003 0.000 1.114 158 S CA 0.292 58.466 58.200 -0.044 0.000 1.063 158 S CB 1.259 64.417 63.200 -0.069 0.000 0.996 158 S HN 1.952 nan 8.310 nan 0.000 0.478 159 A N 4.790 127.640 122.820 0.051 0.000 1.972 159 A HA -0.006 4.312 4.320 -0.002 0.000 0.219 159 A C 1.853 179.499 177.584 0.102 0.000 1.169 159 A CA 1.304 53.439 52.037 0.164 0.000 0.635 159 A CB -0.564 18.612 19.000 0.294 0.000 0.810 159 A HN 0.798 nan 8.150 nan 0.000 0.446 160 L N 0.256 121.336 121.223 -0.238 0.000 2.023 160 L HA -0.080 4.259 4.340 -0.002 0.000 0.205 160 L C 2.662 179.344 176.870 -0.313 0.000 1.073 160 L CA 2.968 57.380 54.840 -0.714 0.000 0.745 160 L CB -0.963 40.622 42.059 -0.790 0.000 0.900 160 L HN 0.534 nan 8.230 nan 0.000 0.435 161 T N -4.632 109.817 114.554 -0.176 0.000 3.051 161 T HA 0.032 4.381 4.350 -0.002 0.000 0.255 161 T C 1.051 175.727 174.700 -0.040 0.000 1.085 161 T CA 0.610 62.651 62.100 -0.099 0.000 1.109 161 T CB -0.007 68.811 68.868 -0.082 0.000 0.921 161 T HN 0.534 nan 8.240 nan 0.000 0.488 162 Q N -0.505 119.286 119.800 -0.015 0.000 2.385 162 Q HA -0.176 4.163 4.340 -0.002 0.000 0.215 162 Q C 0.354 176.369 176.000 0.024 0.000 0.671 162 Q CA 0.564 56.386 55.803 0.032 0.000 1.335 162 Q CB -1.523 27.243 28.738 0.046 0.000 1.425 162 Q HN 0.669 nan 8.270 nan 0.000 0.781 163 R N 0.676 121.173 120.500 -0.005 0.000 2.458 163 R HA 0.193 4.532 4.340 -0.002 0.000 0.303 163 R C 1.245 177.538 176.300 -0.012 0.000 1.013 163 R CA 1.628 57.721 56.100 -0.011 0.000 1.026 163 R CB -0.097 30.186 30.300 -0.028 0.000 0.948 163 R HN 0.440 nan 8.270 nan 0.000 0.417 164 G N 3.633 112.430 108.800 -0.005 0.000 2.179 164 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 164 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 164 G C 0.585 175.484 174.900 -0.001 0.000 0.977 164 G CA 0.271 45.360 45.100 -0.019 0.000 0.641 164 G HN 0.606 nan 8.290 nan 0.000 0.533 165 L N -0.122 121.135 121.223 0.057 0.000 2.044 165 L HA -0.050 4.288 4.340 -0.002 0.000 0.205 165 L C 3.109 180.103 176.870 0.206 0.000 1.075 165 L CA 2.219 57.138 54.840 0.131 0.000 0.747 165 L CB -0.443 41.741 42.059 0.208 0.000 0.903 165 L HN 0.245 nan 8.230 nan 0.000 0.435 166 K N -0.950 119.594 120.400 0.240 0.000 2.147 166 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 166 K C 1.972 178.669 176.600 0.163 0.000 1.049 166 K CA 1.553 58.026 56.287 0.311 0.000 0.936 166 K CB -1.004 31.644 32.500 0.247 0.000 0.722 166 K HN 0.517 nan 8.250 nan 0.000 0.446 167 T N 0.907 115.500 114.554 0.065 0.000 2.833 167 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 167 T C 1.951 176.605 174.700 -0.076 0.000 1.054 167 T CA 1.359 63.460 62.100 0.002 0.000 1.135 167 T CB -0.374 68.484 68.868 -0.018 0.000 0.869 167 T HN 0.116 nan 8.240 nan 0.000 0.466 168 V N 0.814 120.627 119.914 -0.168 0.000 2.255 168 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 168 V C 2.059 177.851 176.094 -0.503 0.000 1.051 168 V CA 1.806 63.865 62.300 -0.402 0.000 1.018 168 V CB -0.691 30.747 31.823 -0.640 0.000 0.641 168 V HN 0.448 nan 8.190 nan 0.000 0.445 169 F N 0.067 119.857 119.950 -0.267 0.000 2.335 169 F HA -0.016 4.510 4.527 -0.002 0.000 0.296 169 F C 2.143 177.884 175.800 -0.100 0.000 1.091 169 F CA 1.401 59.234 58.000 -0.278 0.000 1.399 169 F CB -0.533 38.064 39.000 -0.671 0.000 1.067 169 F HN 0.200 nan 8.300 nan 0.000 0.520 170 D N 0.211 120.667 120.400 0.093 0.000 2.117 170 D HA -0.168 4.470 4.640 -0.002 0.000 0.197 170 D C 2.082 178.398 176.300 0.027 0.000 0.987 170 D CA 1.366 55.412 54.000 0.076 0.000 0.829 170 D CB 0.096 40.941 40.800 0.074 0.000 0.961 170 D HN 0.045 nan 8.370 nan 0.000 0.460 171 E N 0.094 120.284 120.200 -0.018 0.000 2.107 171 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 171 E C 2.153 178.735 176.600 -0.031 0.000 0.982 171 E CA 0.827 57.211 56.400 -0.027 0.000 0.809 171 E CB -0.452 29.218 29.700 -0.049 0.000 0.756 171 E HN 0.380 nan 8.360 nan 0.000 0.459 172 A N 1.566 124.347 122.820 -0.065 0.000 1.892 172 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 172 A C 2.343 179.932 177.584 0.008 0.000 1.188 172 A CA 1.481 53.491 52.037 -0.045 0.000 0.631 172 A CB -0.785 18.170 19.000 -0.076 0.000 0.822 172 A HN 0.190 nan 8.150 nan 0.000 0.447 173 I N -1.126 119.465 120.570 0.035 0.000 2.226 173 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 173 I C 2.746 178.883 176.117 0.033 0.000 1.100 173 I CA 1.434 62.762 61.300 0.047 0.000 1.374 173 I CB -0.324 37.718 38.000 0.070 0.000 1.057 173 I HN 0.286 nan 8.210 nan 0.000 0.413 174 R N 0.671 121.187 120.500 0.027 0.000 2.148 174 R HA -0.048 4.291 4.340 -0.002 0.000 0.227 174 R C 2.362 178.674 176.300 0.020 0.000 1.103 174 R CA 1.127 57.241 56.100 0.023 0.000 0.983 174 R CB -0.354 29.959 30.300 0.021 0.000 0.874 174 R HN 0.341 nan 8.270 nan 0.000 0.451 175 A N 0.551 123.381 122.820 0.017 0.000 2.070 175 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 175 A C 2.132 179.729 177.584 0.023 0.000 1.159 175 A CA 1.171 53.220 52.037 0.020 0.000 0.656 175 A CB -0.070 18.941 19.000 0.019 0.000 0.800 175 A HN 0.107 nan 8.150 nan 0.000 0.453 176 V N -1.309 118.618 119.914 0.021 0.000 2.492 176 V HA -0.026 4.093 4.120 -0.002 0.000 0.241 176 V C 2.198 178.304 176.094 0.020 0.000 1.041 176 V CA 1.158 63.470 62.300 0.020 0.000 1.057 176 V CB -0.453 31.381 31.823 0.018 0.000 0.711 176 V HN 0.409 nan 8.190 nan 0.000 0.468 177 L N -0.093 121.143 121.223 0.022 0.000 2.202 177 L HA 0.505 4.844 4.340 -0.002 0.000 0.205 177 L C 1.165 178.046 176.870 0.019 0.000 1.083 177 L CA 1.602 56.455 54.840 0.022 0.000 0.790 177 L CB -0.869 41.205 42.059 0.025 0.000 0.942 177 L HN 0.548 nan 8.230 nan 0.000 0.452 178 G N 0.000 108.812 108.800 0.020 0.000 5.446 178 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 178 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 178 G CA 0.000 45.111 45.100 0.018 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925