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 3iio_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKRIDAALIV KDGRVVKGSN FENLRDSGDP VELGKFYSEI GIDELSFWDI DATA SEQUENCE TASVEKRKTM LELVEKVAEQ IDIPFTVGGG IHDFETASEL ILRGADKVEI DATA SEQUENCE NTAAVENPSL ITQIAQTFGS QAVVVYIAAK RVDGEFMVFT YSGEKNTGIL DATA SEQUENCE LRDWVVEVEK RGAGEIVLGS IDRLGTKSGY DTEMIRFVRP LTTLPIIAHR DATA SEQUENCE GAGKMEHFLE AFLAGADAAK ADSVFHFREI DVRELKEYLK KHGVNVRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.502 177.584 -0.136 0.000 1.274 3 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 3 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 4 K N 1.381 121.632 120.400 -0.249 0.000 2.270 4 K HA 0.398 4.714 4.320 -0.007 0.000 0.276 4 K C 0.064 176.537 176.600 -0.212 0.000 1.023 4 K CA -0.141 55.913 56.287 -0.388 0.000 0.955 4 K CB 1.144 32.985 32.500 -1.099 0.000 0.975 4 K HN 0.725 nan 8.250 nan 0.000 0.471 5 R N 2.552 123.039 120.500 -0.022 0.000 2.445 5 R HA 0.361 4.696 4.340 -0.007 0.000 0.308 5 R C -0.580 175.854 176.300 0.224 0.000 0.961 5 R CA -0.655 55.489 56.100 0.073 0.000 0.862 5 R CB 0.787 31.131 30.300 0.073 0.000 1.144 5 R HN 0.414 nan 8.270 nan 0.000 0.447 6 I N 3.821 124.486 120.570 0.158 0.000 2.321 6 I HA 0.268 4.434 4.170 -0.007 0.000 0.291 6 I C -0.610 175.569 176.117 0.103 0.000 0.998 6 I CA -0.593 60.829 61.300 0.204 0.000 1.227 6 I CB 1.316 39.364 38.000 0.080 0.000 1.368 6 I HN 0.540 nan 8.210 nan 0.000 0.466 7 D N 5.037 125.544 120.400 0.177 0.000 2.192 7 D HA 0.615 5.251 4.640 -0.007 0.000 0.246 7 D C -0.087 176.296 176.300 0.139 0.000 1.042 7 D CA -0.208 53.852 54.000 0.100 0.000 0.847 7 D CB 2.285 43.141 40.800 0.093 0.000 1.186 7 D HN 0.601 nan 8.370 nan 0.000 0.461 8 A N 1.164 123.970 122.820 -0.024 0.000 2.304 8 A HA 0.726 5.041 4.320 -0.007 0.000 0.323 8 A C -0.303 177.282 177.584 0.003 0.000 1.195 8 A CA -0.668 51.360 52.037 -0.016 0.000 0.826 8 A CB 0.924 19.660 19.000 -0.441 0.000 1.184 8 A HN 0.551 nan 8.150 nan 0.000 0.496 9 A N 2.256 125.126 122.820 0.083 0.000 2.290 9 A HA 0.686 5.001 4.320 -0.007 0.000 0.310 9 A C -0.902 176.806 177.584 0.207 0.000 1.202 9 A CA -0.318 51.763 52.037 0.074 0.000 0.837 9 A CB 0.233 19.271 19.000 0.062 0.000 1.139 9 A HN 0.737 nan 8.150 nan 0.000 0.509 10 L N 3.251 124.520 121.223 0.077 0.000 2.343 10 L HA 0.442 4.777 4.340 -0.007 0.000 0.278 10 L C -0.368 176.597 176.870 0.158 0.000 0.996 10 L CA 0.156 55.051 54.840 0.092 0.000 0.831 10 L CB 1.494 43.523 42.059 -0.050 0.000 1.232 10 L HN 0.629 nan 8.230 nan 0.000 0.413 11 I N 3.697 124.371 120.570 0.173 0.000 2.352 11 I HA 0.319 4.484 4.170 -0.007 0.000 0.290 11 I C -0.322 175.899 176.117 0.174 0.000 1.036 11 I CA -0.289 61.145 61.300 0.222 0.000 1.336 11 I CB 1.216 39.342 38.000 0.209 0.000 1.407 11 I HN 0.226 nan 8.210 nan 0.000 0.497 12 V N 7.447 127.478 119.914 0.194 0.000 2.604 12 V HA 0.466 4.582 4.120 -0.007 0.000 0.305 12 V C -0.397 175.755 176.094 0.097 0.000 1.043 12 V CA -0.606 61.782 62.300 0.146 0.000 0.888 12 V CB 2.187 34.128 31.823 0.197 0.000 0.995 12 V HN 0.646 nan 8.190 nan 0.000 0.429 13 K N 3.311 123.753 120.400 0.072 0.000 2.535 13 K HA 0.347 4.662 4.320 -0.007 0.000 0.250 13 K C -0.366 176.252 176.600 0.031 0.000 0.948 13 K CA -0.513 55.803 56.287 0.048 0.000 0.796 13 K CB 1.223 33.757 32.500 0.056 0.000 1.216 13 K HN 0.741 nan 8.250 nan 0.000 0.432 14 D N 3.164 123.574 120.400 0.015 0.000 2.792 14 D HA -0.221 4.414 4.640 -0.007 0.000 0.231 14 D C 0.502 176.804 176.300 0.005 0.000 1.160 14 D CA 1.886 55.889 54.000 0.006 0.000 0.697 14 D CB -0.739 40.066 40.800 0.009 0.000 1.070 14 D HN 1.108 nan 8.370 nan 0.000 0.426 15 G N -0.570 108.234 108.800 0.006 0.000 2.141 15 G HA2 -0.307 3.648 3.960 -0.007 0.000 0.231 15 G HA3 -0.307 3.648 3.960 -0.007 0.000 0.231 15 G C 0.199 175.110 174.900 0.018 0.000 0.984 15 G CA 0.169 45.270 45.100 0.001 0.000 0.660 15 G HN 0.372 nan 8.290 nan 0.000 0.525 16 R N -0.186 120.335 120.500 0.034 0.000 2.711 16 R HA 0.565 4.900 4.340 -0.007 0.000 0.284 16 R C 0.060 176.396 176.300 0.059 0.000 0.968 16 R CA -0.786 55.338 56.100 0.041 0.000 0.924 16 R CB 2.014 32.336 30.300 0.038 0.000 1.162 16 R HN 0.118 nan 8.270 nan 0.000 0.465 17 V N 3.118 123.063 119.914 0.053 0.000 2.446 17 V HA 0.008 4.124 4.120 -0.007 0.000 0.276 17 V C 0.676 176.800 176.094 0.050 0.000 1.030 17 V CA -0.316 62.008 62.300 0.039 0.000 1.033 17 V CB 0.925 32.740 31.823 -0.013 0.000 0.993 17 V HN 0.405 nan 8.190 nan 0.000 0.477 18 V N 7.229 127.184 119.914 0.067 0.000 2.425 18 V HA 0.104 4.219 4.120 -0.007 0.000 0.276 18 V C 1.046 177.210 176.094 0.116 0.000 1.017 18 V CA 0.196 62.550 62.300 0.090 0.000 1.062 18 V CB -0.620 31.266 31.823 0.105 0.000 0.997 18 V HN 1.058 nan 8.190 nan 0.000 0.476 19 K N 2.799 123.280 120.400 0.134 0.000 3.467 19 K HA -0.188 4.128 4.320 -0.007 0.000 0.309 19 K C 1.045 177.806 176.600 0.268 0.000 1.350 19 K CA 0.403 56.816 56.287 0.210 0.000 0.934 19 K CB -1.590 31.101 32.500 0.318 0.000 1.312 19 K HN 1.424 nan 8.250 nan 0.000 0.461 20 G N 0.430 109.324 108.800 0.156 0.000 2.578 20 G HA2 -0.381 3.575 3.960 -0.007 0.000 0.284 20 G HA3 -0.381 3.575 3.960 -0.007 0.000 0.284 20 G C -0.108 174.908 174.900 0.192 0.000 1.283 20 G CA 0.631 45.813 45.100 0.136 0.000 0.944 20 G HN 1.159 nan 8.290 nan 0.000 0.558 21 S N -1.904 113.921 115.700 0.207 0.000 2.671 21 S HA 0.657 5.123 4.470 -0.007 0.000 0.277 21 S C 0.044 174.719 174.600 0.126 0.000 1.165 21 S CA 0.109 58.451 58.200 0.237 0.000 0.822 21 S CB 1.870 65.232 63.200 0.269 0.000 1.150 21 S HN 0.800 nan 8.310 nan 0.000 0.479 22 N N -0.144 118.523 118.700 -0.055 0.000 2.251 22 N HA 0.335 5.071 4.740 -0.007 0.000 0.217 22 N C -1.272 174.061 175.510 -0.294 0.000 1.124 22 N CA -0.152 52.801 53.050 -0.162 0.000 0.843 22 N CB -0.343 38.048 38.487 -0.161 0.000 1.024 22 N HN 0.568 nan 8.380 nan 0.000 0.501 23 F N 1.218 121.165 119.950 -0.004 0.000 2.462 23 F HA 0.202 4.725 4.527 -0.006 0.000 0.354 23 F C 1.467 177.172 175.800 -0.159 0.000 1.192 23 F CA -0.426 57.493 58.000 -0.134 0.000 1.173 23 F CB 0.560 39.347 39.000 -0.356 0.000 1.402 23 F HN -0.003 nan 8.300 nan 0.000 0.595 24 E N 1.305 121.517 120.200 0.020 0.000 2.418 24 E HA -0.154 4.192 4.350 -0.007 0.000 0.197 24 E C 1.569 178.153 176.600 -0.027 0.000 1.026 24 E CA 0.486 56.881 56.400 -0.008 0.000 0.862 24 E CB -0.091 29.604 29.700 -0.009 0.000 0.799 24 E HN 0.646 nan 8.360 nan 0.000 0.518 25 N N 1.365 120.039 118.700 -0.044 0.000 2.550 25 N HA -0.096 4.639 4.740 -0.007 0.000 0.186 25 N C 0.555 175.981 175.510 -0.140 0.000 1.110 25 N CA 0.331 53.331 53.050 -0.082 0.000 0.912 25 N CB -0.009 38.426 38.487 -0.085 0.000 0.968 25 N HN 0.141 nan 8.380 nan 0.000 0.448 26 L N 0.616 121.743 121.223 -0.160 0.000 2.343 26 L HA 0.350 4.685 4.340 -0.007 0.000 0.275 26 L C 1.783 178.604 176.870 -0.083 0.000 1.056 26 L CA -0.881 53.860 54.840 -0.166 0.000 0.804 26 L CB 1.494 43.425 42.059 -0.215 0.000 1.203 26 L HN -0.180 nan 8.230 nan 0.000 0.440 27 R N 0.355 120.816 120.500 -0.065 0.000 2.083 27 R HA -0.125 4.210 4.340 -0.007 0.000 0.237 27 R C -0.152 176.131 176.300 -0.029 0.000 1.137 27 R CA 1.366 57.443 56.100 -0.038 0.000 0.951 27 R CB -0.042 30.240 30.300 -0.031 0.000 0.851 27 R HN 0.550 nan 8.270 nan 0.000 0.434 28 D N -1.317 119.066 120.400 -0.030 0.000 2.575 28 D HA 0.156 4.791 4.640 -0.007 0.000 0.250 28 D C -0.459 175.834 176.300 -0.011 0.000 1.279 28 D CA -0.164 53.828 54.000 -0.015 0.000 0.925 28 D CB 1.762 42.556 40.800 -0.010 0.000 1.261 28 D HN -0.234 nan 8.370 nan 0.000 0.567 29 S N 1.493 117.195 115.700 0.003 0.000 2.561 29 S HA 0.121 4.586 4.470 -0.007 0.000 0.225 29 S C 1.578 176.201 174.600 0.038 0.000 0.977 29 S CA 0.756 58.971 58.200 0.025 0.000 0.926 29 S CB 0.275 63.501 63.200 0.043 0.000 0.769 29 S HN 0.607 nan 8.310 nan 0.000 0.533 30 G N 0.194 109.012 108.800 0.029 0.000 3.159 30 G HA2 0.080 4.035 3.960 -0.007 0.000 0.232 30 G HA3 0.080 4.035 3.960 -0.007 0.000 0.232 30 G C -0.153 174.763 174.900 0.027 0.000 1.116 30 G CA -0.260 44.860 45.100 0.032 0.000 0.767 30 G HN 0.300 nan 8.290 nan 0.000 0.547 31 D N 1.488 121.899 120.400 0.018 0.000 2.344 31 D HA 0.186 4.822 4.640 -0.007 0.000 0.253 31 D C -0.932 175.391 176.300 0.038 0.000 1.255 31 D CA -2.340 51.670 54.000 0.017 0.000 0.894 31 D CB 2.047 42.847 40.800 0.001 0.000 1.067 31 D HN 0.062 nan 8.370 nan 0.000 0.492 32 P HA -0.111 nan 4.420 nan 0.000 0.221 32 P C 1.390 178.808 177.300 0.197 0.000 1.150 32 P CA 0.365 63.565 63.100 0.167 0.000 0.800 32 P CB 0.423 32.263 31.700 0.232 0.000 0.787 33 V N 0.569 120.523 119.914 0.065 0.000 2.488 33 V HA -0.137 3.978 4.120 -0.007 0.000 0.246 33 V C 2.676 178.790 176.094 0.033 0.000 1.046 33 V CA 1.604 63.914 62.300 0.016 0.000 1.053 33 V CB -1.159 30.628 31.823 -0.059 0.000 0.679 33 V HN 0.151 nan 8.190 nan 0.000 0.458 34 E N -0.009 120.204 120.200 0.021 0.000 2.072 34 E HA -0.188 4.157 4.350 -0.007 0.000 0.190 34 E C 2.178 178.784 176.600 0.009 0.000 0.982 34 E CA 0.922 57.326 56.400 0.007 0.000 0.803 34 E CB -0.007 29.681 29.700 -0.020 0.000 0.755 34 E HN 0.406 nan 8.360 nan 0.000 0.453 35 L N 0.680 121.906 121.223 0.006 0.000 1.994 35 L HA -0.052 4.284 4.340 -0.007 0.000 0.208 35 L C 2.275 179.143 176.870 -0.003 0.000 1.071 35 L CA 2.445 57.251 54.840 -0.057 0.000 0.745 35 L CB -1.125 40.921 42.059 -0.022 0.000 0.892 35 L HN 0.192 nan 8.230 nan 0.000 0.431 36 G N -0.991 107.906 108.800 0.162 0.000 2.442 36 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.219 36 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.219 36 G C 1.738 176.736 174.900 0.163 0.000 1.141 36 G CA 1.085 46.332 45.100 0.245 0.000 0.763 36 G HN 0.451 nan 8.290 nan 0.000 0.554 37 K N -0.501 119.961 120.400 0.103 0.000 2.062 37 K HA 0.016 4.332 4.320 -0.007 0.000 0.205 37 K C 2.081 178.712 176.600 0.053 0.000 1.051 37 K CA 0.849 57.175 56.287 0.066 0.000 0.941 37 K CB -0.413 32.114 32.500 0.045 0.000 0.719 37 K HN 0.185 nan 8.250 nan 0.000 0.440 38 F N 0.497 120.367 119.950 -0.132 0.000 2.095 38 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 38 F C 1.566 177.251 175.800 -0.190 0.000 1.104 38 F CA 1.553 59.418 58.000 -0.225 0.000 1.232 38 F CB -0.522 38.237 39.000 -0.402 0.000 0.987 38 F HN 0.064 nan 8.300 nan 0.000 0.475 39 Y N 0.832 120.975 120.300 -0.262 0.000 2.165 39 Y HA -0.225 4.322 4.550 -0.004 0.000 0.286 39 Y C 3.121 178.843 175.900 -0.296 0.000 1.155 39 Y CA 1.384 59.273 58.100 -0.352 0.000 1.164 39 Y CB -1.526 36.843 38.460 -0.150 0.000 0.978 39 Y HN 0.275 nan 8.280 nan 0.000 0.513 40 S N -0.511 115.186 115.700 -0.005 0.000 2.442 40 S HA -0.173 4.292 4.470 -0.007 0.000 0.236 40 S C 1.588 176.132 174.600 -0.093 0.000 1.007 40 S CA 1.456 59.636 58.200 -0.034 0.000 0.965 40 S CB -0.357 62.852 63.200 0.015 0.000 0.773 40 S HN 0.604 nan 8.310 nan 0.000 0.504 41 E N 1.006 121.111 120.200 -0.159 0.000 2.250 41 E HA 0.157 4.503 4.350 -0.007 0.000 0.192 41 E C 1.952 178.407 176.600 -0.242 0.000 0.986 41 E CA 0.923 57.221 56.400 -0.171 0.000 0.849 41 E CB -0.154 29.461 29.700 -0.141 0.000 0.797 41 E HN 0.878 nan 8.360 nan 0.000 0.482 42 I N -3.571 116.766 120.570 -0.387 0.000 3.578 42 I HA 0.345 4.510 4.170 -0.007 0.000 0.295 42 I C 1.234 177.210 176.117 -0.235 0.000 1.280 42 I CA 0.706 61.786 61.300 -0.367 0.000 1.347 42 I CB 0.560 38.199 38.000 -0.601 0.000 1.051 42 I HN 0.098 nan 8.210 nan 0.000 0.460 43 G N 1.487 110.167 108.800 -0.200 0.000 2.234 43 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.153 43 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.153 43 G C -0.037 174.760 174.900 -0.173 0.000 1.013 43 G CA -0.482 44.523 45.100 -0.159 0.000 0.712 43 G HN 0.171 nan 8.290 nan 0.000 0.491 44 I N 2.154 122.601 120.570 -0.206 0.000 2.618 44 I HA 0.148 4.314 4.170 -0.007 0.000 0.284 44 I C 0.911 176.964 176.117 -0.107 0.000 1.146 44 I CA 0.212 61.383 61.300 -0.215 0.000 1.425 44 I CB 0.802 38.625 38.000 -0.294 0.000 1.383 44 I HN 0.086 nan 8.210 nan 0.000 0.562 45 D N 4.811 125.167 120.400 -0.073 0.000 2.162 45 D HA 0.037 4.672 4.640 -0.007 0.000 0.205 45 D C 0.323 176.628 176.300 0.008 0.000 0.964 45 D CA 1.068 55.053 54.000 -0.025 0.000 0.847 45 D CB 0.680 41.474 40.800 -0.009 0.000 0.988 45 D HN 0.598 nan 8.370 nan 0.000 0.480 46 E N -0.052 120.157 120.200 0.014 0.000 2.383 46 E HA 0.514 4.860 4.350 -0.007 0.000 0.275 46 E C -0.878 175.745 176.600 0.039 0.000 0.918 46 E CA -0.581 55.851 56.400 0.054 0.000 0.764 46 E CB 2.775 32.513 29.700 0.063 0.000 1.252 46 E HN -0.097 nan 8.360 nan 0.000 0.449 47 L N 1.037 122.317 121.223 0.094 0.000 2.334 47 L HA 0.490 4.826 4.340 -0.007 0.000 0.276 47 L C -0.358 176.530 176.870 0.031 0.000 1.014 47 L CA -0.623 54.215 54.840 -0.004 0.000 0.815 47 L CB 1.962 43.989 42.059 -0.053 0.000 1.268 47 L HN 0.365 nan 8.230 nan 0.000 0.428 48 S N 1.603 117.237 115.700 -0.109 0.000 2.472 48 S HA 0.684 5.150 4.470 -0.007 0.000 0.303 48 S C -0.931 173.542 174.600 -0.212 0.000 1.099 48 S CA -0.431 57.768 58.200 -0.001 0.000 1.077 48 S CB 0.984 64.219 63.200 0.058 0.000 1.031 48 S HN 0.226 nan 8.310 nan 0.000 0.487 49 F N 2.325 122.417 119.950 0.237 0.000 2.449 49 F HA 0.403 4.924 4.527 -0.011 0.000 0.342 49 F C -0.279 175.672 175.800 0.252 0.000 1.127 49 F CA -0.685 57.437 58.000 0.204 0.000 0.975 49 F CB 1.085 40.169 39.000 0.139 0.000 1.146 49 F HN 0.540 nan 8.300 nan 0.000 0.444 50 W N 5.335 126.739 121.300 0.173 0.000 2.411 50 W HA 0.313 4.966 4.660 -0.012 0.000 0.317 50 W C -1.423 175.154 176.519 0.096 0.000 1.030 50 W CA -0.841 56.565 57.345 0.102 0.000 1.239 50 W CB 1.625 31.113 29.460 0.047 0.000 1.304 50 W HN 0.548 nan 8.180 nan 0.000 0.437 51 D N 5.288 125.527 120.400 -0.268 0.000 2.232 51 D HA 0.212 4.847 4.640 -0.007 0.000 0.242 51 D C 0.834 176.987 176.300 -0.245 0.000 1.093 51 D CA -0.287 53.610 54.000 -0.172 0.000 0.845 51 D CB 0.879 41.588 40.800 -0.152 0.000 1.124 51 D HN 0.409 nan 8.370 nan 0.000 0.467 52 I N 0.492 121.037 120.570 -0.042 0.000 3.856 52 I HA 0.302 4.468 4.170 -0.007 0.000 0.330 52 I C -0.134 175.985 176.117 0.004 0.000 1.546 52 I CA -0.629 60.673 61.300 0.004 0.000 1.132 52 I CB 0.401 38.474 38.000 0.122 0.000 1.157 52 I HN 0.093 nan 8.210 nan 0.000 0.440 53 T N 3.014 117.556 114.554 -0.020 0.000 2.822 53 T HA 0.168 4.514 4.350 -0.007 0.000 0.288 53 T C 0.896 175.589 174.700 -0.011 0.000 0.991 53 T CA 0.432 62.525 62.100 -0.012 0.000 1.176 53 T CB 0.712 69.565 68.868 -0.025 0.000 0.951 53 T HN 0.530 nan 8.240 nan 0.000 0.526 54 A N 4.891 127.714 122.820 0.004 0.000 3.118 54 A HA 0.510 4.826 4.320 -0.007 0.000 0.256 54 A C 1.161 178.747 177.584 0.003 0.000 1.667 54 A CA -0.600 51.441 52.037 0.007 0.000 1.338 54 A CB -0.994 18.017 19.000 0.018 0.000 1.127 54 A HN 1.055 nan 8.150 nan 0.000 0.634 55 S N -0.789 114.908 115.700 -0.006 0.000 2.392 55 S HA -0.308 4.158 4.470 -0.007 0.000 0.622 55 S C 1.278 175.877 174.600 -0.002 0.000 3.454 55 S CA 0.966 59.162 58.200 -0.007 0.000 3.792 55 S CB -1.575 61.622 63.200 -0.005 0.000 0.465 55 S HN 1.813 nan 8.310 nan 0.000 1.723 56 V N -1.304 118.609 119.914 -0.001 0.000 3.444 56 V HA 0.101 4.216 4.120 -0.007 0.000 0.271 56 V C 1.440 177.530 176.094 -0.007 0.000 1.188 56 V CA 1.668 63.966 62.300 -0.003 0.000 1.168 56 V CB -0.888 30.934 31.823 -0.001 0.000 0.810 56 V HN 0.608 nan 8.190 nan 0.000 0.500 57 E N 0.839 121.034 120.200 -0.009 0.000 2.476 57 E HA 0.015 4.361 4.350 -0.007 0.000 0.191 57 E C 1.669 178.257 176.600 -0.020 0.000 1.064 57 E CA 0.214 56.606 56.400 -0.013 0.000 0.866 57 E CB 0.372 30.066 29.700 -0.010 0.000 0.952 57 E HN 0.796 nan 8.360 nan 0.000 0.492 58 K N 1.491 121.877 120.400 -0.023 0.000 1.985 58 K HA -0.137 4.179 4.320 -0.007 0.000 0.210 58 K C 2.184 178.757 176.600 -0.045 0.000 1.047 58 K CA 1.016 57.281 56.287 -0.037 0.000 0.932 58 K CB 0.056 32.532 32.500 -0.041 0.000 0.716 58 K HN -0.071 nan 8.250 nan 0.000 0.439 59 R N 0.933 121.410 120.500 -0.037 0.000 2.113 59 R HA -0.196 4.139 4.340 -0.007 0.000 0.244 59 R C 2.385 178.660 176.300 -0.041 0.000 1.142 59 R CA 1.971 58.047 56.100 -0.040 0.000 0.953 59 R CB -0.189 30.095 30.300 -0.027 0.000 0.860 59 R HN 0.135 nan 8.270 nan 0.000 0.438 60 K N -0.402 119.978 120.400 -0.033 0.000 2.116 60 K HA -0.065 4.251 4.320 -0.007 0.000 0.203 60 K C 1.713 178.291 176.600 -0.038 0.000 1.052 60 K CA 1.730 57.998 56.287 -0.032 0.000 0.952 60 K CB -0.078 32.408 32.500 -0.023 0.000 0.729 60 K HN 0.170 nan 8.250 nan 0.000 0.446 61 T N 1.706 116.238 114.554 -0.038 0.000 2.788 61 T HA -0.104 4.241 4.350 -0.007 0.000 0.268 61 T C 1.950 176.616 174.700 -0.056 0.000 1.044 61 T CA 1.537 63.612 62.100 -0.042 0.000 1.139 61 T CB -0.054 68.793 68.868 -0.034 0.000 0.867 61 T HN 0.234 nan 8.240 nan 0.000 0.454 62 M N 0.189 119.752 119.600 -0.062 0.000 2.156 62 M HA 0.064 4.540 4.480 -0.007 0.000 0.264 62 M C 2.187 178.444 176.300 -0.072 0.000 1.067 62 M CA 1.393 56.649 55.300 -0.074 0.000 1.131 62 M CB -0.407 32.142 32.600 -0.085 0.000 1.368 62 M HN 0.178 nan 8.290 nan 0.000 0.416 63 L N -0.184 121.002 121.223 -0.061 0.000 2.083 63 L HA -0.208 4.128 4.340 -0.007 0.000 0.209 63 L C 2.260 179.097 176.870 -0.055 0.000 1.083 63 L CA 1.332 56.139 54.840 -0.055 0.000 0.752 63 L CB -0.516 41.515 42.059 -0.047 0.000 0.899 63 L HN 0.348 nan 8.230 nan 0.000 0.433 64 E N -0.197 119.969 120.200 -0.057 0.000 2.106 64 E HA -0.250 4.096 4.350 -0.007 0.000 0.192 64 E C 2.064 178.609 176.600 -0.091 0.000 0.984 64 E CA 1.001 57.364 56.400 -0.061 0.000 0.806 64 E CB -0.124 29.545 29.700 -0.051 0.000 0.750 64 E HN 0.277 nan 8.360 nan 0.000 0.458 65 L N 1.196 122.350 121.223 -0.115 0.000 1.994 65 L HA -0.165 4.170 4.340 -0.007 0.000 0.208 65 L C 2.490 179.203 176.870 -0.263 0.000 1.071 65 L CA 1.742 56.465 54.840 -0.195 0.000 0.745 65 L CB -0.704 41.231 42.059 -0.207 0.000 0.892 65 L HN 0.120 nan 8.230 nan 0.000 0.431 66 V N -1.801 118.010 119.914 -0.171 0.000 2.427 66 V HA -0.256 3.860 4.120 -0.007 0.000 0.248 66 V C 2.329 178.401 176.094 -0.037 0.000 1.051 66 V CA 2.066 64.322 62.300 -0.073 0.000 1.048 66 V CB -0.854 31.054 31.823 0.141 0.000 0.666 66 V HN 0.700 nan 8.190 nan 0.000 0.456 67 E N 0.396 120.569 120.200 -0.045 0.000 2.049 67 E HA -0.317 4.029 4.350 -0.007 0.000 0.198 67 E C 2.347 178.911 176.600 -0.060 0.000 1.007 67 E CA 2.085 58.467 56.400 -0.031 0.000 0.809 67 E CB -0.220 29.459 29.700 -0.035 0.000 0.749 67 E HN 0.724 nan 8.360 nan 0.000 0.450 68 K N -0.076 120.262 120.400 -0.103 0.000 2.057 68 K HA -0.133 4.183 4.320 -0.007 0.000 0.207 68 K C 2.066 178.563 176.600 -0.172 0.000 1.049 68 K CA 1.300 57.516 56.287 -0.119 0.000 0.931 68 K CB 0.040 32.467 32.500 -0.122 0.000 0.714 68 K HN 0.024 nan 8.250 nan 0.000 0.440 69 V N 1.175 120.902 119.914 -0.311 0.000 2.343 69 V HA -0.242 3.873 4.120 -0.007 0.000 0.247 69 V C 2.364 178.277 176.094 -0.301 0.000 1.051 69 V CA 1.992 64.010 62.300 -0.471 0.000 1.036 69 V CB -0.686 30.476 31.823 -1.102 0.000 0.654 69 V HN 0.474 nan 8.190 nan 0.000 0.451 70 A N -0.538 122.211 122.820 -0.119 0.000 1.972 70 A HA -0.279 4.037 4.320 -0.007 0.000 0.219 70 A C 2.282 179.895 177.584 0.047 0.000 1.169 70 A CA 2.011 54.117 52.037 0.114 0.000 0.635 70 A CB -0.467 18.643 19.000 0.182 0.000 0.810 70 A HN 0.655 nan 8.150 nan 0.000 0.446 71 E N -0.964 119.232 120.200 -0.007 0.000 2.152 71 E HA -0.182 4.163 4.350 -0.007 0.000 0.192 71 E C 2.008 178.604 176.600 -0.007 0.000 0.983 71 E CA 1.195 57.592 56.400 -0.005 0.000 0.818 71 E CB -0.035 29.654 29.700 -0.018 0.000 0.758 71 E HN 0.750 nan 8.360 nan 0.000 0.467 72 Q N -0.506 119.278 119.800 -0.028 0.000 2.396 72 Q HA 0.262 4.598 4.340 -0.007 0.000 0.220 72 Q C -0.009 175.990 176.000 -0.002 0.000 0.900 72 Q CA 0.107 55.899 55.803 -0.019 0.000 0.925 72 Q CB 0.962 29.681 28.738 -0.032 0.000 1.065 72 Q HN 0.171 nan 8.270 nan 0.000 0.535 73 I N 1.481 122.051 120.570 0.000 0.000 2.441 73 I HA 0.070 4.236 4.170 -0.007 0.000 0.295 73 I C -0.232 175.929 176.117 0.073 0.000 0.994 73 I CA -0.418 60.901 61.300 0.031 0.000 1.144 73 I CB 1.605 39.614 38.000 0.014 0.000 1.314 73 I HN 0.110 nan 8.210 nan 0.000 0.445 74 D N 6.717 127.156 120.400 0.066 0.000 2.368 74 D HA 0.092 4.727 4.640 -0.007 0.000 0.218 74 D C 0.126 176.473 176.300 0.079 0.000 1.112 74 D CA -0.025 54.016 54.000 0.067 0.000 0.834 74 D CB 0.044 40.868 40.800 0.039 0.000 0.953 74 D HN 0.408 nan 8.370 nan 0.000 0.505 75 I N -3.563 117.072 120.570 0.109 0.000 2.750 75 I HA 0.633 4.798 4.170 -0.007 0.000 0.308 75 I C -2.668 173.556 176.117 0.179 0.000 1.016 75 I CA -2.898 58.467 61.300 0.108 0.000 1.098 75 I CB 1.455 39.502 38.000 0.078 0.000 1.279 75 I HN -0.413 nan 8.210 nan 0.000 0.454 76 P HA 0.145 nan 4.420 nan 0.000 0.265 76 P C -1.153 176.308 177.300 0.268 0.000 1.193 76 P CA 0.392 63.576 63.100 0.140 0.000 0.765 76 P CB 0.036 31.773 31.700 0.062 0.000 0.823 77 F N -0.755 119.256 119.950 0.102 0.000 2.588 77 F HA 0.731 5.253 4.527 -0.009 0.000 0.310 77 F C -0.866 175.019 175.800 0.141 0.000 1.082 77 F CA -0.801 57.298 58.000 0.166 0.000 0.929 77 F CB 1.336 40.534 39.000 0.331 0.000 1.254 77 F HN 0.031 nan 8.300 nan 0.000 0.455 78 T N 2.985 117.709 114.554 0.283 0.000 2.823 78 T HA 0.619 4.965 4.350 -0.007 0.000 0.279 78 T C -0.568 174.359 174.700 0.379 0.000 0.998 78 T CA -0.671 61.534 62.100 0.174 0.000 0.994 78 T CB 1.615 70.570 68.868 0.146 0.000 0.960 78 T HN 0.709 nan 8.240 nan 0.000 0.448 79 V N 0.490 120.538 119.914 0.223 0.000 2.581 79 V HA 1.041 5.157 4.120 -0.007 0.000 0.303 79 V C 0.326 176.482 176.094 0.102 0.000 1.041 79 V CA -0.587 61.842 62.300 0.215 0.000 0.907 79 V CB 1.167 33.051 31.823 0.103 0.000 0.994 79 V HN 1.062 nan 8.190 nan 0.000 0.442 80 G N 0.806 109.643 108.800 0.061 0.000 2.788 80 G HA2 0.808 4.763 3.960 -0.007 0.000 0.293 80 G HA3 0.808 4.763 3.960 -0.007 0.000 0.293 80 G C -0.100 174.295 174.900 -0.842 0.000 1.392 80 G CA -0.431 44.556 45.100 -0.190 0.000 0.810 80 G HN 2.037 nan 8.290 nan 0.000 0.508 81 G N -1.729 106.060 108.800 -1.686 0.000 2.798 81 G HA2 0.508 4.463 3.960 -0.007 0.000 0.658 81 G HA3 0.508 4.463 3.960 -0.007 0.000 0.658 81 G C 0.946 175.367 174.900 -0.799 0.000 1.148 81 G CA 0.813 44.830 45.100 -1.804 0.000 1.200 81 G HN 2.647 nan 8.290 nan 0.000 0.519 82 G N 0.091 108.519 108.800 -0.620 0.000 2.225 82 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.264 82 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.264 82 G C 0.338 174.895 174.900 -0.572 0.000 1.060 82 G CA 0.353 45.187 45.100 -0.444 0.000 0.833 82 G HN 1.609 nan 8.290 nan 0.000 0.498 83 I N -0.010 120.194 120.570 -0.609 0.000 2.297 83 I HA 0.371 4.537 4.170 -0.007 0.000 0.291 83 I C 1.045 176.901 176.117 -0.436 0.000 1.033 83 I CA -0.667 60.404 61.300 -0.382 0.000 1.253 83 I CB 0.903 38.767 38.000 -0.227 0.000 1.396 83 I HN 0.218 nan 8.210 nan 0.000 0.476 84 H N 2.663 121.726 119.070 -0.012 0.000 2.874 84 H HA 0.143 4.696 4.556 -0.005 0.000 0.264 84 H C -0.748 174.611 175.328 0.052 0.000 1.007 84 H CA -0.301 55.759 56.048 0.021 0.000 1.207 84 H CB 0.556 30.322 29.762 0.007 0.000 1.487 84 H HN 0.717 nan 8.280 nan 0.000 0.505 85 D N -2.448 118.029 120.400 0.130 0.000 2.615 85 D HA 0.002 4.638 4.640 -0.007 0.000 0.267 85 D C 0.379 176.770 176.300 0.150 0.000 1.236 85 D CA -0.864 53.227 54.000 0.151 0.000 0.839 85 D CB 0.215 41.102 40.800 0.146 0.000 1.380 85 D HN -0.115 nan 8.370 nan 0.000 0.433 86 F N 0.598 120.590 119.950 0.069 0.000 2.095 86 F HA -0.089 4.432 4.527 -0.009 0.000 0.298 86 F C 1.893 177.741 175.800 0.079 0.000 1.104 86 F CA 1.810 59.859 58.000 0.081 0.000 1.232 86 F CB -0.093 38.960 39.000 0.088 0.000 0.987 86 F HN 0.481 nan 8.300 nan 0.000 0.475 87 E N -0.588 119.653 120.200 0.067 0.000 2.097 87 E HA -0.221 4.124 4.350 -0.007 0.000 0.196 87 E C 2.107 178.637 176.600 -0.117 0.000 1.000 87 E CA 1.955 58.335 56.400 -0.033 0.000 0.804 87 E CB -0.433 29.318 29.700 0.086 0.000 0.740 87 E HN 0.421 nan 8.360 nan 0.000 0.454 88 T N 0.784 115.293 114.554 -0.076 0.000 2.746 88 T HA -0.151 4.195 4.350 -0.007 0.000 0.267 88 T C 2.003 176.602 174.700 -0.169 0.000 1.039 88 T CA 1.217 63.260 62.100 -0.094 0.000 1.142 88 T CB -0.232 68.604 68.868 -0.053 0.000 0.866 88 T HN 0.272 nan 8.240 nan 0.000 0.444 89 A N 1.006 123.698 122.820 -0.214 0.000 1.902 89 A HA -0.098 4.218 4.320 -0.007 0.000 0.217 89 A C 2.578 179.897 177.584 -0.442 0.000 1.181 89 A CA 2.109 53.971 52.037 -0.291 0.000 0.623 89 A CB -1.138 17.716 19.000 -0.243 0.000 0.818 89 A HN 0.433 nan 8.150 nan 0.000 0.443 90 S N -0.729 114.652 115.700 -0.532 0.000 2.353 90 S HA -0.238 4.228 4.470 -0.007 0.000 0.222 90 S C 1.954 176.398 174.600 -0.261 0.000 1.035 90 S CA 1.810 59.750 58.200 -0.432 0.000 1.025 90 S CB -0.415 62.524 63.200 -0.435 0.000 0.902 90 S HN 0.636 nan 8.310 nan 0.000 0.440 91 E N 0.090 120.178 120.200 -0.187 0.000 2.086 91 E HA -0.211 4.135 4.350 -0.007 0.000 0.200 91 E C 2.094 178.608 176.600 -0.143 0.000 1.012 91 E CA 1.761 58.088 56.400 -0.123 0.000 0.812 91 E CB -0.271 29.369 29.700 -0.100 0.000 0.743 91 E HN 0.488 nan 8.360 nan 0.000 0.453 92 L N 0.122 121.232 121.223 -0.189 0.000 2.072 92 L HA -0.161 4.174 4.340 -0.007 0.000 0.205 92 L C 2.351 179.090 176.870 -0.218 0.000 1.079 92 L CA 0.792 55.530 54.840 -0.170 0.000 0.752 92 L CB -0.187 41.776 42.059 -0.161 0.000 0.906 92 L HN 0.169 nan 8.230 nan 0.000 0.436 93 I N -0.596 119.757 120.570 -0.360 0.000 2.233 93 I HA -0.283 3.883 4.170 -0.007 0.000 0.243 93 I C 2.300 178.253 176.117 -0.274 0.000 1.093 93 I CA 1.177 62.207 61.300 -0.450 0.000 1.380 93 I CB -0.225 37.211 38.000 -0.941 0.000 1.067 93 I HN 0.161 nan 8.210 nan 0.000 0.413 94 L N 0.285 121.387 121.223 -0.202 0.000 2.187 94 L HA -0.209 4.126 4.340 -0.007 0.000 0.213 94 L C 2.427 179.277 176.870 -0.033 0.000 1.100 94 L CA 0.989 55.811 54.840 -0.029 0.000 0.765 94 L CB -0.471 41.611 42.059 0.038 0.000 0.904 94 L HN 0.200 nan 8.230 nan 0.000 0.437 95 R N 0.017 120.480 120.500 -0.062 0.000 2.299 95 R HA 0.055 4.390 4.340 -0.007 0.000 0.197 95 R C 1.114 177.410 176.300 -0.005 0.000 0.971 95 R CA 0.852 56.934 56.100 -0.031 0.000 1.030 95 R CB 0.161 30.439 30.300 -0.037 0.000 0.932 95 R HN 0.322 nan 8.270 nan 0.000 0.477 96 G N -2.335 106.446 108.800 -0.031 0.000 2.205 96 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.180 96 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.180 96 G C 0.007 174.865 174.900 -0.070 0.000 1.004 96 G CA -0.218 44.886 45.100 0.007 0.000 0.670 96 G HN 0.485 nan 8.290 nan 0.000 0.496 97 A N 0.573 123.267 122.820 -0.210 0.000 2.477 97 A HA 0.533 4.849 4.320 -0.007 0.000 0.246 97 A C 1.184 178.417 177.584 -0.585 0.000 1.078 97 A CA 0.826 52.476 52.037 -0.645 0.000 0.770 97 A CB 0.312 19.102 19.000 -0.349 0.000 1.011 97 A HN 0.185 nan 8.150 nan 0.000 0.494 98 D N 1.167 121.116 120.400 -0.751 0.000 2.162 98 D HA 0.018 4.653 4.640 -0.007 0.000 0.203 98 D C 0.206 176.338 176.300 -0.279 0.000 0.967 98 D CA 1.388 55.155 54.000 -0.389 0.000 0.840 98 D CB 0.231 40.845 40.800 -0.311 0.000 0.972 98 D HN 0.662 nan 8.370 nan 0.000 0.482 99 K N 0.177 120.401 120.400 -0.293 0.000 2.508 99 K HA 0.510 4.826 4.320 -0.007 0.000 0.260 99 K C -0.771 175.738 176.600 -0.150 0.000 0.949 99 K CA -0.880 55.307 56.287 -0.166 0.000 0.834 99 K CB 3.400 35.851 32.500 -0.082 0.000 1.365 99 K HN -0.204 nan 8.250 nan 0.000 0.437 100 V N -2.168 117.683 119.914 -0.105 0.000 2.715 100 V HA 0.510 4.625 4.120 -0.007 0.000 0.310 100 V C -0.532 175.572 176.094 0.017 0.000 1.054 100 V CA -0.744 61.517 62.300 -0.064 0.000 0.928 100 V CB 1.729 33.482 31.823 -0.117 0.000 1.007 100 V HN 0.869 nan 8.190 nan 0.000 0.437 101 E N 3.626 123.871 120.200 0.074 0.000 2.151 101 E HA 0.673 5.019 4.350 -0.007 0.000 0.275 101 E C -1.044 175.656 176.600 0.166 0.000 0.936 101 E CA -0.773 55.727 56.400 0.167 0.000 0.777 101 E CB 1.691 31.569 29.700 0.296 0.000 1.108 101 E HN 0.879 nan 8.360 nan 0.000 0.401 102 I N 1.708 122.384 120.570 0.176 0.000 2.689 102 I HA 0.558 4.724 4.170 -0.007 0.000 0.299 102 I C -0.333 175.932 176.117 0.247 0.000 1.059 102 I CA -0.792 60.602 61.300 0.157 0.000 1.055 102 I CB 1.986 40.051 38.000 0.109 0.000 1.243 102 I HN 0.385 nan 8.210 nan 0.000 0.425 103 N N 2.294 121.140 118.700 0.242 0.000 3.490 103 N HA 0.083 4.819 4.740 -0.007 0.000 0.213 103 N C 1.217 176.880 175.510 0.256 0.000 1.237 103 N CA 1.308 54.537 53.050 0.298 0.000 1.142 103 N CB 0.080 38.737 38.487 0.284 0.000 1.246 103 N HN 0.738 nan 8.380 nan 0.000 0.684 104 T N 1.342 116.017 114.554 0.202 0.000 2.665 104 T HA -0.057 4.289 4.350 -0.007 0.000 0.268 104 T C 1.796 176.608 174.700 0.186 0.000 1.035 104 T CA 1.955 64.164 62.100 0.181 0.000 1.151 104 T CB -0.742 68.238 68.868 0.187 0.000 0.862 104 T HN 0.487 nan 8.240 nan 0.000 0.438 105 A N 1.279 124.221 122.820 0.205 0.000 1.978 105 A HA 0.131 4.446 4.320 -0.007 0.000 0.220 105 A C 2.600 180.304 177.584 0.200 0.000 1.170 105 A CA 1.828 53.988 52.037 0.205 0.000 0.636 105 A CB -0.951 18.150 19.000 0.167 0.000 0.810 105 A HN 0.539 nan 8.150 nan 0.000 0.448 106 A N -0.774 122.193 122.820 0.245 0.000 1.929 106 A HA 0.094 4.410 4.320 -0.007 0.000 0.216 106 A C 2.161 180.000 177.584 0.426 0.000 1.176 106 A CA 1.523 53.767 52.037 0.345 0.000 0.628 106 A CB -0.691 18.556 19.000 0.411 0.000 0.816 106 A HN 0.358 nan 8.150 nan 0.000 0.444 107 V N -0.085 119.967 119.914 0.230 0.000 2.427 107 V HA -0.169 3.946 4.120 -0.007 0.000 0.248 107 V C 2.008 178.065 176.094 -0.061 0.000 1.051 107 V CA 2.053 64.246 62.300 -0.177 0.000 1.048 107 V CB -0.621 30.968 31.823 -0.390 0.000 0.666 107 V HN 0.609 nan 8.190 nan 0.000 0.456 108 E N 0.156 120.382 120.200 0.043 0.000 2.476 108 E HA 0.057 4.403 4.350 -0.007 0.000 0.191 108 E C 0.365 177.013 176.600 0.081 0.000 1.064 108 E CA 0.036 56.465 56.400 0.049 0.000 0.866 108 E CB 0.151 29.892 29.700 0.067 0.000 0.952 108 E HN 0.498 nan 8.360 nan 0.000 0.492 109 N N -0.929 117.843 118.700 0.121 0.000 3.161 109 N HA 0.041 4.777 4.740 -0.007 0.000 0.174 109 N C -2.616 173.001 175.510 0.178 0.000 1.308 109 N CA -0.660 52.468 53.050 0.131 0.000 1.294 109 N CB 0.173 38.735 38.487 0.125 0.000 1.642 109 N HN -0.165 nan 8.380 nan 0.000 0.624 110 P HA -0.125 nan 4.420 nan 0.000 0.221 110 P C 1.412 178.808 177.300 0.160 0.000 1.145 110 P CA 1.243 64.505 63.100 0.271 0.000 0.795 110 P CB 0.197 32.090 31.700 0.322 0.000 0.775 111 S N -0.574 115.200 115.700 0.122 0.000 2.419 111 S HA -0.166 4.300 4.470 -0.007 0.000 0.233 111 S C 1.851 176.505 174.600 0.091 0.000 1.016 111 S CA 0.873 59.123 58.200 0.083 0.000 0.974 111 S CB -1.515 61.720 63.200 0.057 0.000 0.786 111 S HN 0.019 nan 8.310 nan 0.000 0.492 112 L N 1.736 123.034 121.223 0.125 0.000 2.043 112 L HA -0.027 4.308 4.340 -0.007 0.000 0.212 112 L C 2.120 179.089 176.870 0.165 0.000 1.075 112 L CA 1.579 56.514 54.840 0.158 0.000 0.752 112 L CB -0.805 41.360 42.059 0.175 0.000 0.891 112 L HN 0.419 nan 8.230 nan 0.000 0.432 113 I N -0.914 119.739 120.570 0.138 0.000 2.091 113 I HA -0.394 3.772 4.170 -0.007 0.000 0.239 113 I C 2.270 178.446 176.117 0.099 0.000 1.061 113 I CA 2.101 63.466 61.300 0.108 0.000 1.317 113 I CB -0.999 37.038 38.000 0.062 0.000 1.031 113 I HN 0.290 nan 8.210 nan 0.000 0.401 114 T N -0.333 114.265 114.554 0.072 0.000 2.720 114 T HA -0.296 4.049 4.350 -0.007 0.000 0.268 114 T C 1.853 176.586 174.700 0.056 0.000 1.037 114 T CA 1.522 63.652 62.100 0.050 0.000 1.144 114 T CB -0.336 68.549 68.868 0.028 0.000 0.864 114 T HN 0.401 nan 8.240 nan 0.000 0.444 115 Q N 0.071 119.910 119.800 0.064 0.000 2.084 115 Q HA -0.037 4.299 4.340 -0.007 0.000 0.202 115 Q C 2.325 178.458 176.000 0.222 0.000 0.978 115 Q CA 1.187 56.996 55.803 0.010 0.000 0.844 115 Q CB -0.233 28.458 28.738 -0.079 0.000 0.898 115 Q HN 0.561 nan 8.270 nan 0.000 0.426 116 I N 0.077 120.877 120.570 0.384 0.000 2.252 116 I HA -0.231 3.934 4.170 -0.007 0.000 0.245 116 I C 2.375 178.712 176.117 0.365 0.000 1.102 116 I CA 0.923 62.526 61.300 0.505 0.000 1.385 116 I CB -0.418 37.771 38.000 0.315 0.000 1.064 116 I HN 0.188 nan 8.210 nan 0.000 0.414 117 A N 0.272 123.215 122.820 0.205 0.000 1.898 117 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 117 A C 2.261 179.902 177.584 0.095 0.000 1.181 117 A CA 1.387 53.504 52.037 0.133 0.000 0.620 117 A CB -0.570 18.475 19.000 0.076 0.000 0.819 117 A HN 0.447 nan 8.150 nan 0.000 0.442 118 Q N -0.945 118.893 119.800 0.063 0.000 2.224 118 Q HA -0.099 4.237 4.340 -0.007 0.000 0.203 118 Q C 1.908 177.887 176.000 -0.035 0.000 0.970 118 Q CA 1.799 57.604 55.803 0.004 0.000 0.865 118 Q CB -0.131 28.590 28.738 -0.028 0.000 0.922 118 Q HN 0.710 nan 8.270 nan 0.000 0.445 119 T N -0.789 113.748 114.554 -0.028 0.000 2.953 119 T HA 0.036 4.382 4.350 -0.007 0.000 0.247 119 T C 0.809 175.271 174.700 -0.398 0.000 1.029 119 T CA 0.722 62.665 62.100 -0.262 0.000 1.144 119 T CB 0.047 68.725 68.868 -0.318 0.000 0.870 119 T HN 0.143 nan 8.240 nan 0.000 0.446 120 F N 0.948 120.949 119.950 0.084 0.000 2.682 120 F HA 0.517 5.038 4.527 -0.010 0.000 0.308 120 F C 1.321 177.133 175.800 0.021 0.000 1.093 120 F CA -0.237 57.788 58.000 0.042 0.000 1.244 120 F CB 0.442 39.458 39.000 0.026 0.000 1.052 120 F HN 0.295 nan 8.300 nan 0.000 0.573 121 G N 0.197 109.093 108.800 0.160 0.000 2.785 121 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.686 121 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.686 121 G C 0.592 175.550 174.900 0.097 0.000 1.155 121 G CA -0.318 44.842 45.100 0.100 0.000 0.760 121 G HN 0.012 nan 8.290 nan 0.000 0.624 122 S N 0.498 116.233 115.700 0.058 0.000 2.392 122 S HA -0.218 4.248 4.470 -0.007 0.000 0.232 122 S C 2.315 176.933 174.600 0.029 0.000 1.041 122 S CA 2.353 60.577 58.200 0.039 0.000 1.026 122 S CB -0.185 63.025 63.200 0.016 0.000 0.845 122 S HN 0.725 nan 8.310 nan 0.000 0.465 123 Q N -0.005 119.811 119.800 0.027 0.000 2.439 123 Q HA 0.054 4.390 4.340 -0.007 0.000 0.211 123 Q C 1.943 177.945 176.000 0.003 0.000 0.978 123 Q CA 0.999 56.809 55.803 0.012 0.000 0.897 123 Q CB -0.190 28.553 28.738 0.009 0.000 0.956 123 Q HN 0.603 nan 8.270 nan 0.000 0.483 124 A N 0.139 122.971 122.820 0.020 0.000 2.275 124 A HA 0.160 4.475 4.320 -0.007 0.000 0.212 124 A C 0.473 178.047 177.584 -0.017 0.000 1.201 124 A CA -0.037 51.990 52.037 -0.018 0.000 0.843 124 A CB 0.668 19.660 19.000 -0.013 0.000 0.873 124 A HN 0.081 nan 8.150 nan 0.000 0.492 125 V N 1.349 121.273 119.914 0.016 0.000 2.313 125 V HA 0.350 4.466 4.120 -0.007 0.000 0.278 125 V C -0.588 175.518 176.094 0.020 0.000 1.017 125 V CA -0.609 61.707 62.300 0.027 0.000 0.823 125 V CB 1.135 32.987 31.823 0.048 0.000 1.010 125 V HN 0.057 nan 8.190 nan 0.000 0.443 126 V N 5.638 125.572 119.914 0.032 0.000 2.370 126 V HA 0.438 4.553 4.120 -0.007 0.000 0.283 126 V C -0.005 176.138 176.094 0.082 0.000 1.023 126 V CA -0.576 61.751 62.300 0.044 0.000 0.857 126 V CB 1.859 33.716 31.823 0.057 0.000 0.985 126 V HN 0.601 nan 8.190 nan 0.000 0.443 127 V N 5.409 125.360 119.914 0.061 0.000 2.347 127 V HA 0.303 4.419 4.120 -0.007 0.000 0.280 127 V C -0.564 175.610 176.094 0.134 0.000 1.021 127 V CA -0.732 61.635 62.300 0.112 0.000 0.847 127 V CB 1.301 33.145 31.823 0.036 0.000 0.990 127 V HN 0.790 nan 8.190 nan 0.000 0.444 128 Y N 6.027 126.394 120.300 0.113 0.000 2.393 128 Y HA 0.495 5.041 4.550 -0.006 0.000 0.338 128 Y C 0.130 176.131 175.900 0.169 0.000 1.029 128 Y CA -0.165 57.994 58.100 0.098 0.000 1.239 128 Y CB 0.637 39.137 38.460 0.067 0.000 1.170 128 Y HN 0.514 nan 8.280 nan 0.000 0.515 129 I N 6.735 127.362 120.570 0.095 0.000 2.330 129 I HA 0.417 4.583 4.170 -0.007 0.000 0.289 129 I C -0.360 175.882 176.117 0.208 0.000 1.001 129 I CA -0.709 60.752 61.300 0.268 0.000 1.193 129 I CB 1.175 39.300 38.000 0.209 0.000 1.345 129 I HN 0.685 nan 8.210 nan 0.000 0.461 130 A N 5.772 128.833 122.820 0.402 0.000 2.260 130 A HA 0.881 5.196 4.320 -0.007 0.000 0.314 130 A C -0.235 177.521 177.584 0.287 0.000 1.257 130 A CA -0.295 51.965 52.037 0.372 0.000 0.871 130 A CB 0.816 20.056 19.000 0.401 0.000 1.166 130 A HN 0.803 nan 8.150 nan 0.000 0.522 131 A N 2.758 125.702 122.820 0.205 0.000 2.515 131 A HA 0.889 5.204 4.320 -0.007 0.000 0.296 131 A C -0.491 177.195 177.584 0.170 0.000 1.094 131 A CA -0.664 51.515 52.037 0.236 0.000 0.718 131 A CB 1.629 20.743 19.000 0.189 0.000 1.307 131 A HN 0.770 nan 8.150 nan 0.000 0.408 132 K N 0.403 120.941 120.400 0.231 0.000 2.532 132 K HA 0.418 4.734 4.320 -0.007 0.000 0.265 132 K C -1.099 175.593 176.600 0.152 0.000 0.948 132 K CA -0.726 55.617 56.287 0.092 0.000 0.842 132 K CB 2.045 34.389 32.500 -0.260 0.000 1.392 132 K HN 0.783 nan 8.250 nan 0.000 0.436 133 R N 1.343 121.853 120.500 0.016 0.000 2.316 133 R HA 0.257 4.593 4.340 -0.007 0.000 0.314 133 R C -0.692 175.569 176.300 -0.066 0.000 1.069 133 R CA -0.194 55.817 56.100 -0.148 0.000 0.959 133 R CB 0.701 30.871 30.300 -0.216 0.000 0.987 133 R HN 0.131 nan 8.270 nan 0.000 0.446 134 V N 4.365 124.249 119.914 -0.048 0.000 2.385 134 V HA 0.104 4.220 4.120 -0.007 0.000 0.277 134 V C -0.587 175.479 176.094 -0.046 0.000 1.012 134 V CA -0.718 61.587 62.300 0.009 0.000 0.832 134 V CB 1.336 33.228 31.823 0.114 0.000 1.028 134 V HN 0.871 nan 8.190 nan 0.000 0.436 135 D N 4.169 124.532 120.400 -0.062 0.000 2.723 135 D HA -0.178 4.458 4.640 -0.007 0.000 0.236 135 D C 1.292 177.539 176.300 -0.088 0.000 1.138 135 D CA 1.864 55.827 54.000 -0.062 0.000 0.676 135 D CB -1.145 39.635 40.800 -0.034 0.000 1.069 135 D HN 1.340 nan 8.370 nan 0.000 0.430 136 G N -1.374 107.341 108.800 -0.143 0.000 2.213 136 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.226 136 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.226 136 G C 0.009 174.761 174.900 -0.246 0.000 0.992 136 G CA 0.191 45.187 45.100 -0.172 0.000 0.632 136 G HN 0.336 nan 8.290 nan 0.000 0.511 137 E N -0.321 119.738 120.200 -0.234 0.000 2.227 137 E HA 0.656 5.001 4.350 -0.007 0.000 0.268 137 E C -0.782 175.627 176.600 -0.318 0.000 0.907 137 E CA -0.985 55.275 56.400 -0.234 0.000 0.786 137 E CB 0.990 30.649 29.700 -0.068 0.000 1.191 137 E HN 0.063 nan 8.360 nan 0.000 0.411 138 F N 2.116 121.948 119.950 -0.197 0.000 2.444 138 F HA 0.236 4.761 4.527 -0.003 0.000 0.360 138 F C 0.606 176.409 175.800 0.006 0.000 1.106 138 F CA 0.004 57.915 58.000 -0.149 0.000 1.170 138 F CB 0.401 39.196 39.000 -0.341 0.000 1.113 138 F HN 0.046 nan 8.300 nan 0.000 0.521 139 M N 3.589 123.353 119.600 0.272 0.000 2.528 139 M HA 0.399 4.874 4.480 -0.007 0.000 0.321 139 M C -0.812 175.679 176.300 0.318 0.000 1.153 139 M CA -0.937 54.501 55.300 0.230 0.000 0.951 139 M CB 2.050 34.763 32.600 0.189 0.000 1.705 139 M HN 0.055 nan 8.290 nan 0.000 0.451 140 V N 3.135 123.143 119.914 0.156 0.000 2.432 140 V HA 0.365 4.481 4.120 -0.007 0.000 0.275 140 V C -0.725 175.391 176.094 0.036 0.000 1.043 140 V CA -0.157 62.235 62.300 0.153 0.000 0.925 140 V CB 0.541 32.366 31.823 0.003 0.000 0.985 140 V HN 0.570 nan 8.190 nan 0.000 0.466 141 F N 2.763 122.745 119.950 0.054 0.000 2.495 141 F HA 0.632 5.154 4.527 -0.009 0.000 0.327 141 F C 0.719 176.565 175.800 0.076 0.000 1.103 141 F CA -0.439 57.593 58.000 0.053 0.000 0.949 141 F CB 2.259 41.299 39.000 0.067 0.000 1.142 141 F HN 0.588 nan 8.300 nan 0.000 0.457 142 T N -1.251 113.428 114.554 0.209 0.000 2.938 142 T HA 0.416 4.762 4.350 -0.007 0.000 0.285 142 T C -0.581 174.308 174.700 0.315 0.000 1.028 142 T CA -0.743 61.483 62.100 0.210 0.000 1.005 142 T CB 0.961 69.910 68.868 0.136 0.000 1.157 142 T HN 0.646 nan 8.240 nan 0.000 0.550 143 Y N 0.696 121.071 120.300 0.126 0.000 3.091 143 Y HA -0.258 4.288 4.550 -0.007 0.000 0.189 143 Y C 0.772 176.743 175.900 0.118 0.000 1.520 143 Y CA 0.853 59.026 58.100 0.122 0.000 1.121 143 Y CB -2.253 36.263 38.460 0.092 0.000 1.411 143 Y HN 1.177 nan 8.280 nan 0.000 0.459 144 S N -0.927 114.881 115.700 0.179 0.000 3.614 144 S HA -0.158 4.308 4.470 -0.007 0.000 0.360 144 S C 1.339 176.025 174.600 0.143 0.000 1.023 144 S CA 1.365 59.641 58.200 0.126 0.000 1.114 144 S CB -1.667 61.607 63.200 0.124 0.000 0.907 144 S HN 2.292 nan 8.310 nan 0.000 0.470 145 G N 0.053 108.963 108.800 0.184 0.000 2.155 145 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.257 145 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.257 145 G C 0.440 175.492 174.900 0.253 0.000 0.983 145 G CA 0.822 46.035 45.100 0.189 0.000 0.676 145 G HN 0.679 nan 8.290 nan 0.000 0.528 146 E N -0.587 119.780 120.200 0.278 0.000 2.276 146 E HA 0.106 4.451 4.350 -0.007 0.000 0.193 146 E C 1.261 177.997 176.600 0.226 0.000 0.983 146 E CA 0.418 56.951 56.400 0.223 0.000 0.861 146 E CB 0.304 30.103 29.700 0.166 0.000 0.817 146 E HN 0.428 nan 8.360 nan 0.000 0.485 147 K N 1.926 122.460 120.400 0.223 0.000 2.240 147 K HA 0.117 4.432 4.320 -0.007 0.000 0.271 147 K C -0.726 175.792 176.600 -0.138 0.000 1.018 147 K CA -0.493 55.825 56.287 0.051 0.000 0.874 147 K CB 0.747 33.245 32.500 -0.003 0.000 1.098 147 K HN -0.152 nan 8.250 nan 0.000 0.458 148 N N 3.155 121.624 118.700 -0.386 0.000 2.415 148 N HA -0.035 4.701 4.740 -0.007 0.000 0.250 148 N C 0.743 175.946 175.510 -0.510 0.000 1.127 148 N CA 0.124 52.590 53.050 -0.973 0.000 0.945 148 N CB 1.179 39.218 38.487 -0.746 0.000 1.196 148 N HN 0.726 nan 8.380 nan 0.000 0.499 149 T N 0.729 114.998 114.554 -0.475 0.000 2.962 149 T HA 0.046 4.391 4.350 -0.007 0.000 0.270 149 T C 1.394 175.956 174.700 -0.230 0.000 1.088 149 T CA 1.020 62.950 62.100 -0.284 0.000 1.127 149 T CB -0.295 68.408 68.868 -0.275 0.000 0.883 149 T HN 0.599 nan 8.240 nan 0.000 0.493 150 G N 1.320 109.972 108.800 -0.247 0.000 2.225 150 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.254 150 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.254 150 G C 0.074 174.913 174.900 -0.102 0.000 0.988 150 G CA 0.106 45.115 45.100 -0.151 0.000 0.625 150 G HN 0.696 nan 8.290 nan 0.000 0.527 151 I N 1.859 122.355 120.570 -0.122 0.000 2.441 151 I HA 0.380 4.545 4.170 -0.007 0.000 0.287 151 I C 1.126 177.256 176.117 0.022 0.000 1.049 151 I CA -0.766 60.500 61.300 -0.057 0.000 1.381 151 I CB 1.038 38.958 38.000 -0.134 0.000 1.409 151 I HN -0.010 nan 8.210 nan 0.000 0.523 152 L N 5.600 126.878 121.223 0.090 0.000 2.426 152 L HA 0.006 4.342 4.340 -0.007 0.000 0.271 152 L C 1.294 178.314 176.870 0.250 0.000 1.169 152 L CA -0.265 54.672 54.840 0.161 0.000 0.836 152 L CB 0.651 42.812 42.059 0.169 0.000 1.112 152 L HN 0.619 nan 8.230 nan 0.000 0.465 153 L N 3.755 125.160 121.223 0.304 0.000 2.012 153 L HA -0.224 4.111 4.340 -0.007 0.000 0.210 153 L C 2.754 179.852 176.870 0.380 0.000 1.073 153 L CA 1.965 57.025 54.840 0.366 0.000 0.748 153 L CB -0.610 41.670 42.059 0.369 0.000 0.891 153 L HN 0.739 nan 8.230 nan 0.000 0.431 154 R N -1.259 119.501 120.500 0.432 0.000 2.105 154 R HA -0.139 4.196 4.340 -0.007 0.000 0.239 154 R C 1.690 178.096 176.300 0.178 0.000 1.135 154 R CA 1.688 57.949 56.100 0.268 0.000 0.967 154 R CB -1.085 29.370 30.300 0.259 0.000 0.861 154 R HN 0.336 nan 8.270 nan 0.000 0.442 155 D N 0.211 120.740 120.400 0.215 0.000 2.123 155 D HA -0.175 4.461 4.640 -0.007 0.000 0.200 155 D C 1.573 178.035 176.300 0.269 0.000 0.976 155 D CA 1.020 55.139 54.000 0.198 0.000 0.831 155 D CB -0.490 40.420 40.800 0.184 0.000 0.974 155 D HN 0.394 nan 8.370 nan 0.000 0.469 156 W N 1.597 122.942 121.300 0.074 0.000 2.381 156 W HA -0.178 4.481 4.660 -0.002 0.000 0.301 156 W C 1.839 178.389 176.519 0.052 0.000 1.205 156 W CA 0.563 57.947 57.345 0.065 0.000 1.285 156 W CB 0.103 29.610 29.460 0.078 0.000 1.133 156 W HN -0.223 nan 8.180 nan 0.000 0.521 157 V N 0.893 120.821 119.914 0.022 0.000 2.282 157 V HA -0.365 3.751 4.120 -0.007 0.000 0.249 157 V C 2.146 178.144 176.094 -0.160 0.000 1.057 157 V CA 2.002 64.224 62.300 -0.131 0.000 1.032 157 V CB -1.276 30.525 31.823 -0.036 0.000 0.645 157 V HN 0.085 nan 8.190 nan 0.000 0.447 158 V N -0.183 119.689 119.914 -0.069 0.000 2.343 158 V HA -0.256 3.860 4.120 -0.007 0.000 0.247 158 V C 2.526 178.565 176.094 -0.092 0.000 1.051 158 V CA 2.253 64.516 62.300 -0.062 0.000 1.036 158 V CB -0.668 31.148 31.823 -0.012 0.000 0.654 158 V HN 0.599 nan 8.190 nan 0.000 0.451 159 E N 0.246 120.392 120.200 -0.090 0.000 2.150 159 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 159 E C 2.010 178.438 176.600 -0.286 0.000 0.985 159 E CA 1.269 57.607 56.400 -0.103 0.000 0.814 159 E CB -0.333 29.411 29.700 0.074 0.000 0.752 159 E HN 0.348 nan 8.360 nan 0.000 0.466 160 V N 0.718 120.314 119.914 -0.530 0.000 2.261 160 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 160 V C 2.434 178.363 176.094 -0.274 0.000 1.047 160 V CA 2.258 64.220 62.300 -0.563 0.000 1.015 160 V CB -0.601 30.772 31.823 -0.750 0.000 0.642 160 V HN 0.428 nan 8.190 nan 0.000 0.446 161 E N 0.454 120.529 120.200 -0.208 0.000 2.049 161 E HA -0.338 4.008 4.350 -0.007 0.000 0.198 161 E C 2.250 178.795 176.600 -0.092 0.000 1.007 161 E CA 2.114 58.438 56.400 -0.125 0.000 0.809 161 E CB -0.228 29.411 29.700 -0.102 0.000 0.749 161 E HN 0.529 nan 8.360 nan 0.000 0.450 162 K N -0.078 120.270 120.400 -0.088 0.000 2.103 162 K HA -0.146 4.169 4.320 -0.007 0.000 0.207 162 K C 2.101 178.677 176.600 -0.041 0.000 1.048 162 K CA 1.304 57.559 56.287 -0.052 0.000 0.930 162 K CB 0.099 32.577 32.500 -0.037 0.000 0.716 162 K HN 0.004 nan 8.250 nan 0.000 0.444 163 R N -0.872 119.593 120.500 -0.057 0.000 2.280 163 R HA 0.032 4.368 4.340 -0.007 0.000 0.207 163 R C 1.058 177.345 176.300 -0.022 0.000 1.043 163 R CA 1.027 57.109 56.100 -0.031 0.000 1.006 163 R CB -0.056 30.225 30.300 -0.032 0.000 0.885 163 R HN 0.532 nan 8.270 nan 0.000 0.467 164 G N -0.005 108.773 108.800 -0.037 0.000 2.135 164 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.183 164 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.183 164 G C 0.200 175.090 174.900 -0.017 0.000 1.004 164 G CA 0.001 45.089 45.100 -0.020 0.000 0.677 164 G HN 0.544 nan 8.290 nan 0.000 0.512 165 A N -0.238 122.555 122.820 -0.044 0.000 2.483 165 A HA 0.641 4.957 4.320 -0.007 0.000 0.238 165 A C 1.677 179.241 177.584 -0.033 0.000 1.070 165 A CA 1.378 53.391 52.037 -0.040 0.000 0.770 165 A CB 0.521 19.471 19.000 -0.084 0.000 1.008 165 A HN 1.527 nan 8.150 nan 0.000 0.497 166 G N 0.418 109.208 108.800 -0.018 0.000 2.510 166 G HA2 0.351 4.306 3.960 -0.007 0.000 0.212 166 G HA3 0.351 4.306 3.960 -0.007 0.000 0.212 166 G C 0.380 175.265 174.900 -0.025 0.000 1.151 166 G CA 0.772 45.862 45.100 -0.016 0.000 0.817 166 G HN 0.929 nan 8.290 nan 0.000 0.534 167 E N -1.200 118.984 120.200 -0.028 0.000 2.454 167 E HA 0.616 4.961 4.350 -0.007 0.000 0.279 167 E C -1.779 174.791 176.600 -0.051 0.000 1.029 167 E CA -1.017 55.360 56.400 -0.038 0.000 0.831 167 E CB 1.515 31.199 29.700 -0.027 0.000 1.405 167 E HN 0.010 nan 8.360 nan 0.000 0.463 168 I N 1.456 121.984 120.570 -0.071 0.000 2.418 168 I HA 0.231 4.397 4.170 -0.007 0.000 0.287 168 I C -0.807 175.232 176.117 -0.129 0.000 1.008 168 I CA -1.216 60.026 61.300 -0.096 0.000 1.104 168 I CB 2.086 40.018 38.000 -0.112 0.000 1.264 168 I HN 0.307 nan 8.210 nan 0.000 0.438 169 V N 7.196 127.003 119.914 -0.178 0.000 2.389 169 V HA 0.138 4.253 4.120 -0.007 0.000 0.264 169 V C -0.030 175.761 176.094 -0.505 0.000 1.049 169 V CA -0.380 61.719 62.300 -0.335 0.000 0.932 169 V CB 1.144 32.727 31.823 -0.401 0.000 1.011 169 V HN 0.387 nan 8.190 nan 0.000 0.475 170 L N 6.138 127.151 121.223 -0.350 0.000 2.270 170 L HA 0.699 5.034 4.340 -0.007 0.000 0.286 170 L C 0.672 177.383 176.870 -0.264 0.000 1.059 170 L CA 0.362 55.033 54.840 -0.282 0.000 0.839 170 L CB 0.576 42.525 42.059 -0.184 0.000 1.221 170 L HN 0.636 nan 8.230 nan 0.000 0.431 171 G N 2.308 110.927 108.800 -0.302 0.000 2.335 171 G HA2 0.374 4.329 3.960 -0.007 0.000 0.316 171 G HA3 0.374 4.329 3.960 -0.007 0.000 0.316 171 G C -0.713 174.206 174.900 0.031 0.000 1.129 171 G CA -0.437 44.645 45.100 -0.030 0.000 0.899 171 G HN 0.526 nan 8.290 nan 0.000 0.448 172 S N 2.571 118.269 115.700 -0.004 0.000 2.399 172 S HA 0.196 4.661 4.470 -0.007 0.000 0.301 172 S C 1.701 176.285 174.600 -0.026 0.000 1.093 172 S CA -0.805 57.388 58.200 -0.012 0.000 1.077 172 S CB 0.037 63.218 63.200 -0.032 0.000 0.980 172 S HN 0.443 nan 8.310 nan 0.000 0.494 173 I N 3.177 123.735 120.570 -0.021 0.000 2.264 173 I HA -0.172 3.994 4.170 -0.007 0.000 0.248 173 I C 1.485 177.546 176.117 -0.093 0.000 1.111 173 I CA 1.014 62.268 61.300 -0.076 0.000 1.382 173 I CB -0.160 37.745 38.000 -0.159 0.000 1.060 173 I HN 0.528 nan 8.210 nan 0.000 0.418 174 D N 0.781 121.139 120.400 -0.071 0.000 2.384 174 D HA -0.099 4.536 4.640 -0.007 0.000 0.222 174 D C 1.686 177.940 176.300 -0.077 0.000 0.976 174 D CA 0.742 54.702 54.000 -0.066 0.000 0.915 174 D CB -0.056 40.726 40.800 -0.029 0.000 0.896 174 D HN 0.312 nan 8.370 nan 0.000 0.523 175 R N -0.087 120.358 120.500 -0.091 0.000 2.508 175 R HA 0.158 4.493 4.340 -0.007 0.000 0.300 175 R C 0.271 176.486 176.300 -0.142 0.000 0.970 175 R CA -0.554 55.470 56.100 -0.126 0.000 1.102 175 R CB -0.017 30.194 30.300 -0.148 0.000 1.246 175 R HN 0.115 nan 8.270 nan 0.000 0.539 176 L N 1.319 122.471 121.223 -0.119 0.000 2.534 176 L HA 0.204 4.540 4.340 -0.007 0.000 0.271 176 L C 1.047 177.855 176.870 -0.104 0.000 1.178 176 L CA 1.496 56.266 54.840 -0.117 0.000 0.907 176 L CB 0.417 42.421 42.059 -0.091 0.000 1.164 176 L HN 0.599 nan 8.230 nan 0.000 0.482 177 G N 1.898 110.632 108.800 -0.110 0.000 2.159 177 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.256 177 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.256 177 G C 0.328 175.175 174.900 -0.089 0.000 0.977 177 G CA 0.470 45.521 45.100 -0.083 0.000 0.652 177 G HN 1.061 nan 8.290 nan 0.000 0.531 178 T N -2.452 112.029 114.554 -0.121 0.000 2.934 178 T HA 0.729 5.075 4.350 -0.007 0.000 0.283 178 T C 0.374 174.983 174.700 -0.152 0.000 1.005 178 T CA -0.494 61.531 62.100 -0.124 0.000 1.041 178 T CB 2.011 70.797 68.868 -0.137 0.000 1.042 178 T HN -0.025 nan 8.240 nan 0.000 0.505 179 K N 1.266 121.593 120.400 -0.121 0.000 2.792 179 K HA 0.228 4.543 4.320 -0.007 0.000 0.207 179 K C 1.108 177.666 176.600 -0.070 0.000 1.103 179 K CA -0.148 56.076 56.287 -0.105 0.000 1.048 179 K CB 0.650 33.120 32.500 -0.050 0.000 0.777 179 K HN 0.773 nan 8.250 nan 0.000 0.468 180 S N -1.029 114.561 115.700 -0.183 0.000 2.524 180 S HA 0.360 4.826 4.470 -0.007 0.000 0.215 180 S C 0.842 175.100 174.600 -0.570 0.000 0.986 180 S CA 0.079 58.157 58.200 -0.203 0.000 0.911 180 S CB 0.738 63.856 63.200 -0.135 0.000 0.805 180 S HN 0.312 nan 8.310 nan 0.000 0.501 181 G N 0.015 108.318 108.800 -0.828 0.000 2.333 181 G HA2 0.273 4.229 3.960 -0.007 0.000 0.330 181 G HA3 0.273 4.229 3.960 -0.007 0.000 0.330 181 G C -1.347 173.191 174.900 -0.603 0.000 1.465 181 G CA -1.184 43.263 45.100 -1.089 0.000 0.996 181 G HN 0.110 nan 8.290 nan 0.000 0.655 182 Y N 0.303 120.354 120.300 -0.416 0.000 2.426 182 Y HA 0.322 4.872 4.550 -0.001 0.000 0.344 182 Y C 1.197 176.959 175.900 -0.229 0.000 1.256 182 Y CA 0.350 58.263 58.100 -0.311 0.000 1.451 182 Y CB 0.763 39.027 38.460 -0.327 0.000 1.342 182 Y HN 0.445 nan 8.280 nan 0.000 0.600 183 D N 1.256 121.659 120.400 0.005 0.000 2.498 183 D HA -0.001 4.635 4.640 -0.007 0.000 0.229 183 D C 1.075 177.354 176.300 -0.035 0.000 1.188 183 D CA 0.183 54.167 54.000 -0.028 0.000 1.028 183 D CB 0.062 40.844 40.800 -0.031 0.000 1.087 183 D HN 0.733 nan 8.370 nan 0.000 0.510 184 T N -0.364 114.176 114.554 -0.022 0.000 2.915 184 T HA -0.169 4.177 4.350 -0.007 0.000 0.269 184 T C 1.547 176.247 174.700 -0.000 0.000 1.071 184 T CA 0.832 62.919 62.100 -0.022 0.000 1.132 184 T CB 0.000 68.865 68.868 -0.006 0.000 0.878 184 T HN 0.435 nan 8.240 nan 0.000 0.479 185 E N 0.557 120.777 120.200 0.034 0.000 2.077 185 E HA -0.130 4.216 4.350 -0.007 0.000 0.193 185 E C 2.206 178.836 176.600 0.050 0.000 0.989 185 E CA 0.993 57.451 56.400 0.096 0.000 0.800 185 E CB -0.252 29.550 29.700 0.169 0.000 0.746 185 E HN 0.572 nan 8.360 nan 0.000 0.452 186 M N 0.403 119.930 119.600 -0.120 0.000 2.175 186 M HA -0.125 4.351 4.480 -0.007 0.000 0.264 186 M C 2.030 178.191 176.300 -0.231 0.000 1.063 186 M CA 1.196 56.193 55.300 -0.506 0.000 1.119 186 M CB -0.023 32.242 32.600 -0.559 0.000 1.377 186 M HN 0.151 nan 8.290 nan 0.000 0.415 187 I N -0.025 120.465 120.570 -0.134 0.000 2.142 187 I HA -0.330 3.835 4.170 -0.007 0.000 0.240 187 I C 2.370 178.459 176.117 -0.047 0.000 1.078 187 I CA 1.485 62.724 61.300 -0.101 0.000 1.343 187 I CB -0.504 37.425 38.000 -0.119 0.000 1.046 187 I HN 0.257 nan 8.210 nan 0.000 0.405 188 R N -0.073 120.423 120.500 -0.007 0.000 2.127 188 R HA -0.207 4.129 4.340 -0.007 0.000 0.238 188 R C 2.296 178.625 176.300 0.049 0.000 1.134 188 R CA 1.655 57.770 56.100 0.024 0.000 0.975 188 R CB -0.523 29.808 30.300 0.052 0.000 0.865 188 R HN 0.296 nan 8.270 nan 0.000 0.447 189 F N 0.512 120.416 119.950 -0.075 0.000 2.146 189 F HA -0.154 4.368 4.527 -0.008 0.000 0.298 189 F C 1.864 177.625 175.800 -0.065 0.000 1.096 189 F CA 1.198 59.169 58.000 -0.049 0.000 1.275 189 F CB 0.021 38.963 39.000 -0.098 0.000 1.008 189 F HN -0.271 nan 8.300 nan 0.000 0.480 190 V N 0.214 120.083 119.914 -0.075 0.000 2.649 190 V HA -0.124 3.991 4.120 -0.007 0.000 0.248 190 V C 2.367 178.377 176.094 -0.141 0.000 1.054 190 V CA 1.446 63.667 62.300 -0.131 0.000 1.073 190 V CB -0.519 31.275 31.823 -0.047 0.000 0.699 190 V HN 0.204 nan 8.190 nan 0.000 0.463 191 R N 1.900 122.339 120.500 -0.102 0.000 2.112 191 R HA -0.151 4.184 4.340 -0.007 0.000 0.242 191 R C -0.271 175.975 176.300 -0.089 0.000 1.137 191 R CA 2.443 58.495 56.100 -0.080 0.000 0.944 191 R CB -1.749 28.521 30.300 -0.050 0.000 0.857 191 R HN 0.455 nan 8.270 nan 0.000 0.435 192 P HA -0.080 nan 4.420 nan 0.000 0.234 192 P C 0.567 177.798 177.300 -0.116 0.000 1.167 192 P CA 1.105 64.144 63.100 -0.102 0.000 0.763 192 P CB 0.042 31.677 31.700 -0.108 0.000 0.835 193 L N -2.025 119.112 121.223 -0.142 0.000 2.513 193 L HA 0.196 4.532 4.340 -0.007 0.000 0.222 193 L C 1.166 177.978 176.870 -0.097 0.000 1.096 193 L CA 0.442 55.202 54.840 -0.134 0.000 0.857 193 L CB 0.015 41.966 42.059 -0.181 0.000 1.026 193 L HN -0.037 nan 8.230 nan 0.000 0.469 194 T N -1.441 113.060 114.554 -0.089 0.000 2.916 194 T HA 0.250 4.596 4.350 -0.007 0.000 0.305 194 T C 0.722 175.384 174.700 -0.064 0.000 1.119 194 T CA -0.147 61.907 62.100 -0.077 0.000 1.008 194 T CB 1.671 70.487 68.868 -0.087 0.000 1.129 194 T HN 0.142 nan 8.240 nan 0.000 0.480 195 T N 2.147 116.668 114.554 -0.055 0.000 3.086 195 T HA 0.368 4.714 4.350 -0.007 0.000 0.250 195 T C 0.909 175.584 174.700 -0.043 0.000 1.074 195 T CA -0.157 61.916 62.100 -0.044 0.000 0.988 195 T CB -0.319 68.527 68.868 -0.037 0.000 0.988 195 T HN 0.444 nan 8.240 nan 0.000 0.530 196 L N 1.719 122.911 121.223 -0.052 0.000 2.464 196 L HA 0.368 4.704 4.340 -0.007 0.000 0.264 196 L C -2.197 174.646 176.870 -0.044 0.000 1.199 196 L CA -2.382 52.428 54.840 -0.049 0.000 0.818 196 L CB -0.041 41.980 42.059 -0.063 0.000 1.102 196 L HN -0.038 nan 8.230 nan 0.000 0.473 197 P HA 0.100 nan 4.420 nan 0.000 0.264 197 P C -0.793 176.481 177.300 -0.043 0.000 1.193 197 P CA 0.434 63.517 63.100 -0.028 0.000 0.763 197 P CB 0.351 32.041 31.700 -0.016 0.000 0.810 198 I N 4.316 124.861 120.570 -0.042 0.000 2.378 198 I HA 0.322 4.487 4.170 -0.007 0.000 0.291 198 I C 0.105 176.176 176.117 -0.076 0.000 0.992 198 I CA -0.623 60.634 61.300 -0.071 0.000 1.154 198 I CB 1.058 39.009 38.000 -0.082 0.000 1.315 198 I HN 0.134 nan 8.210 nan 0.000 0.448 199 I N 6.172 126.678 120.570 -0.108 0.000 2.330 199 I HA 0.410 4.576 4.170 -0.007 0.000 0.289 199 I C 0.504 176.500 176.117 -0.202 0.000 1.001 199 I CA -0.188 61.038 61.300 -0.124 0.000 1.193 199 I CB 1.533 39.482 38.000 -0.085 0.000 1.345 199 I HN 0.587 nan 8.210 nan 0.000 0.461 200 A N 5.515 128.142 122.820 -0.321 0.000 2.409 200 A HA 0.458 4.774 4.320 -0.007 0.000 0.267 200 A C -0.650 176.770 177.584 -0.273 0.000 1.127 200 A CA 0.249 52.001 52.037 -0.475 0.000 0.795 200 A CB -0.151 18.227 19.000 -1.037 0.000 1.061 200 A HN 0.756 nan 8.150 nan 0.000 0.502 201 H N 1.490 120.464 119.070 -0.160 0.000 2.894 201 H HA 0.646 5.198 4.556 -0.006 0.000 0.367 201 H C -0.746 174.647 175.328 0.108 0.000 1.144 201 H CA -0.334 55.741 56.048 0.045 0.000 1.180 201 H CB 0.803 30.556 29.762 -0.014 0.000 1.758 201 H HN 0.891 nan 8.280 nan 0.000 0.541 202 R N 2.756 123.028 120.500 -0.380 0.000 1.210 202 R HA -0.028 4.307 4.340 -0.007 0.000 0.422 202 R C 0.301 176.408 176.300 -0.322 0.000 1.319 202 R CA 0.834 56.696 56.100 -0.396 0.000 0.951 202 R CB -1.490 28.613 30.300 -0.328 0.000 3.017 202 R HN 1.314 nan 8.270 nan 0.000 0.506 203 G N 0.079 108.603 108.800 -0.460 0.000 2.545 203 G HA2 -0.081 3.874 3.960 -0.007 0.000 0.195 203 G HA3 -0.081 3.874 3.960 -0.007 0.000 0.195 203 G C 0.201 174.691 174.900 -0.684 0.000 1.009 203 G CA -0.023 44.765 45.100 -0.520 0.000 0.703 203 G HN 1.282 nan 8.290 nan 0.000 0.479 204 A N 0.766 122.978 122.820 -1.013 0.000 2.567 204 A HA 0.545 4.861 4.320 -0.007 0.000 0.240 204 A C 1.511 178.941 177.584 -0.257 0.000 1.053 204 A CA 1.837 53.391 52.037 -0.804 0.000 0.755 204 A CB 0.343 18.808 19.000 -0.893 0.000 0.978 204 A HN 1.768 nan 8.150 nan 0.000 0.507 205 G N 1.744 110.592 108.800 0.079 0.000 2.535 205 G HA2 0.340 4.295 3.960 -0.007 0.000 0.191 205 G HA3 0.340 4.295 3.960 -0.007 0.000 0.191 205 G C 0.289 175.155 174.900 -0.057 0.000 1.242 205 G CA 0.477 45.595 45.100 0.030 0.000 0.797 205 G HN 0.961 nan 8.290 nan 0.000 0.863 206 K N -0.714 119.564 120.400 -0.203 0.000 2.533 206 K HA 0.514 4.830 4.320 -0.007 0.000 0.272 206 K C 0.647 177.147 176.600 -0.166 0.000 0.985 206 K CA -0.867 55.248 56.287 -0.287 0.000 0.876 206 K CB 1.192 33.430 32.500 -0.435 0.000 1.452 206 K HN -0.090 nan 8.250 nan 0.000 0.439 207 M N 0.937 120.433 119.600 -0.174 0.000 2.089 207 M HA -0.237 4.238 4.480 -0.007 0.000 0.257 207 M C 1.178 177.426 176.300 -0.087 0.000 1.071 207 M CA 2.200 57.388 55.300 -0.186 0.000 1.096 207 M CB -0.479 31.791 32.600 -0.550 0.000 1.330 207 M HN 0.743 nan 8.290 nan 0.000 0.403 208 E N -0.676 119.369 120.200 -0.260 0.000 2.209 208 E HA -0.193 4.153 4.350 -0.007 0.000 0.196 208 E C 1.594 178.316 176.600 0.204 0.000 0.993 208 E CA 1.269 57.673 56.400 0.006 0.000 0.819 208 E CB -0.385 29.278 29.700 -0.062 0.000 0.745 208 E HN 0.653 nan 8.360 nan 0.000 0.477 209 H N -1.480 117.661 119.070 0.118 0.000 2.421 209 H HA -0.088 4.463 4.556 -0.009 0.000 0.298 209 H C 1.460 176.853 175.328 0.107 0.000 1.087 209 H CA 0.780 56.849 56.048 0.035 0.000 1.330 209 H CB -0.053 29.602 29.762 -0.178 0.000 1.388 209 H HN 0.165 nan 8.280 nan 0.000 0.526 210 F N 0.068 120.176 119.950 0.264 0.000 2.146 210 F HA -0.164 4.354 4.527 -0.015 0.000 0.298 210 F C 2.357 178.233 175.800 0.126 0.000 1.096 210 F CA 0.443 58.547 58.000 0.173 0.000 1.275 210 F CB -0.211 38.950 39.000 0.268 0.000 1.008 210 F HN 0.099 nan 8.300 nan 0.000 0.480 211 L N 0.706 122.227 121.223 0.497 0.000 1.989 211 L HA -0.217 4.119 4.340 -0.007 0.000 0.211 211 L C 2.083 179.117 176.870 0.274 0.000 1.071 211 L CA 1.919 57.024 54.840 0.442 0.000 0.749 211 L CB -0.942 41.382 42.059 0.441 0.000 0.890 211 L HN 0.137 nan 8.230 nan 0.000 0.431 212 E N -0.323 119.998 120.200 0.202 0.000 2.070 212 E HA -0.282 4.063 4.350 -0.007 0.000 0.197 212 E C 2.160 178.785 176.600 0.041 0.000 1.004 212 E CA 1.491 57.963 56.400 0.119 0.000 0.805 212 E CB -0.429 29.341 29.700 0.116 0.000 0.744 212 E HN 0.682 nan 8.360 nan 0.000 0.451 213 A N 0.510 123.295 122.820 -0.058 0.000 1.902 213 A HA -0.161 4.155 4.320 -0.007 0.000 0.217 213 A C 1.863 179.309 177.584 -0.230 0.000 1.181 213 A CA 1.186 53.061 52.037 -0.271 0.000 0.623 213 A CB -0.615 17.975 19.000 -0.683 0.000 0.818 213 A HN 0.165 nan 8.150 nan 0.000 0.443 214 F N 0.015 119.977 119.950 0.020 0.000 2.206 214 F HA -0.011 4.513 4.527 -0.005 0.000 0.298 214 F C 2.089 177.901 175.800 0.020 0.000 1.090 214 F CA 0.605 58.619 58.000 0.022 0.000 1.323 214 F CB -0.747 38.294 39.000 0.067 0.000 1.028 214 F HN 0.079 nan 8.300 nan 0.000 0.492 215 L N -0.367 120.980 121.223 0.207 0.000 2.042 215 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 215 L C 2.600 179.515 176.870 0.074 0.000 1.076 215 L CA 1.326 56.239 54.840 0.122 0.000 0.749 215 L CB -1.037 41.084 42.059 0.103 0.000 0.893 215 L HN 0.143 nan 8.230 nan 0.000 0.432 216 A N -0.716 122.132 122.820 0.047 0.000 2.121 216 A HA 0.108 4.424 4.320 -0.007 0.000 0.218 216 A C 1.750 179.339 177.584 0.008 0.000 1.154 216 A CA 1.251 53.296 52.037 0.014 0.000 0.679 216 A CB -0.407 18.581 19.000 -0.020 0.000 0.795 216 A HN 0.600 nan 8.150 nan 0.000 0.458 217 G N -2.835 105.986 108.800 0.035 0.000 2.175 217 G HA2 0.222 4.178 3.960 -0.007 0.000 0.182 217 G HA3 0.222 4.178 3.960 -0.007 0.000 0.182 217 G C 0.281 175.203 174.900 0.037 0.000 1.003 217 G CA 0.041 45.162 45.100 0.036 0.000 0.666 217 G HN 1.449 nan 8.290 nan 0.000 0.506 218 A N 0.385 123.224 122.820 0.032 0.000 2.477 218 A HA 0.541 4.857 4.320 -0.007 0.000 0.246 218 A C 1.105 178.826 177.584 0.228 0.000 1.078 218 A CA 0.769 52.814 52.037 0.014 0.000 0.770 218 A CB 0.306 19.175 19.000 -0.217 0.000 1.011 218 A HN 0.221 nan 8.150 nan 0.000 0.494 219 D N 0.782 121.268 120.400 0.144 0.000 2.305 219 D HA 0.278 4.914 4.640 -0.007 0.000 0.206 219 D C 0.626 177.089 176.300 0.272 0.000 0.974 219 D CA 1.518 55.615 54.000 0.161 0.000 0.871 219 D CB 0.358 41.190 40.800 0.055 0.000 0.947 219 D HN 0.680 nan 8.370 nan 0.000 0.516 220 A N 0.102 123.087 122.820 0.275 0.000 2.587 220 A HA 0.712 5.028 4.320 -0.007 0.000 0.293 220 A C -1.602 176.017 177.584 0.058 0.000 1.087 220 A CA -0.487 51.721 52.037 0.285 0.000 0.692 220 A CB 2.018 21.092 19.000 0.123 0.000 1.291 220 A HN 0.018 nan 8.150 nan 0.000 0.407 221 A N 1.151 124.022 122.820 0.085 0.000 2.353 221 A HA 0.709 5.025 4.320 -0.007 0.000 0.299 221 A C -0.602 177.091 177.584 0.182 0.000 1.089 221 A CA -0.482 51.452 52.037 -0.171 0.000 0.736 221 A CB 1.039 19.814 19.000 -0.374 0.000 1.195 221 A HN 0.746 nan 8.150 nan 0.000 0.447 222 K N 1.733 122.213 120.400 0.134 0.000 2.182 222 K HA 0.770 5.086 4.320 -0.007 0.000 0.262 222 K C -0.408 176.401 176.600 0.348 0.000 0.957 222 K CA -0.205 56.230 56.287 0.246 0.000 0.842 222 K CB 1.542 34.109 32.500 0.112 0.000 1.099 222 K HN 0.972 nan 8.250 nan 0.000 0.438 223 A N 2.887 125.886 122.820 0.297 0.000 2.564 223 A HA 0.502 4.818 4.320 -0.007 0.000 0.288 223 A C -1.126 176.410 177.584 -0.080 0.000 1.164 223 A CA -0.581 51.470 52.037 0.023 0.000 0.712 223 A CB 1.331 20.164 19.000 -0.277 0.000 1.303 223 A HN 0.851 nan 8.150 nan 0.000 0.418 224 D N -1.250 119.006 120.400 -0.239 0.000 3.028 224 D HA 0.087 4.723 4.640 -0.007 0.000 0.205 224 D C 1.665 177.555 176.300 -0.684 0.000 1.489 224 D CA 1.093 54.900 54.000 -0.323 0.000 1.452 224 D CB -0.598 40.232 40.800 0.050 0.000 1.052 224 D HN 0.528 nan 8.370 nan 0.000 0.221 225 S N 0.541 116.025 115.700 -0.359 0.000 2.399 225 S HA -0.145 4.320 4.470 -0.007 0.000 0.231 225 S C 2.196 176.581 174.600 -0.358 0.000 1.022 225 S CA 1.005 58.915 58.200 -0.483 0.000 0.983 225 S CB -0.979 62.043 63.200 -0.297 0.000 0.803 225 S HN 0.185 nan 8.310 nan 0.000 0.480 226 V N 0.848 120.589 119.914 -0.288 0.000 2.370 226 V HA -0.179 3.936 4.120 -0.007 0.000 0.252 226 V C 2.161 178.153 176.094 -0.170 0.000 1.068 226 V CA 2.013 64.169 62.300 -0.239 0.000 1.061 226 V CB -0.895 30.720 31.823 -0.347 0.000 0.656 226 V HN 0.493 nan 8.190 nan 0.000 0.455 227 F N -0.468 119.403 119.950 -0.131 0.000 2.262 227 F HA 0.091 4.613 4.527 -0.008 0.000 0.292 227 F C 2.341 178.275 175.800 0.223 0.000 1.081 227 F CA 1.064 59.077 58.000 0.022 0.000 1.355 227 F CB -1.266 37.670 39.000 -0.107 0.000 1.069 227 F HN 0.285 nan 8.300 nan 0.000 0.506 228 H N -1.343 117.925 119.070 0.329 0.000 2.353 228 H HA -0.100 4.451 4.556 -0.008 0.000 0.300 228 H C 1.416 176.727 175.328 -0.029 0.000 1.090 228 H CA 1.581 57.722 56.048 0.154 0.000 1.327 228 H CB -0.476 29.189 29.762 -0.163 0.000 1.383 228 H HN 0.198 nan 8.280 nan 0.000 0.508 229 F N 0.367 120.392 119.950 0.126 0.000 2.692 229 F HA 0.213 4.738 4.527 -0.004 0.000 0.303 229 F C 0.350 176.114 175.800 -0.060 0.000 1.114 229 F CA -0.441 57.554 58.000 -0.009 0.000 1.361 229 F CB 0.205 39.214 39.000 0.015 0.000 1.063 229 F HN -0.064 nan 8.300 nan 0.000 0.550 230 R N 0.229 120.784 120.500 0.093 0.000 3.641 230 R HA -0.248 4.088 4.340 -0.007 0.000 0.286 230 R C 0.620 176.980 176.300 0.100 0.000 1.153 230 R CA 0.816 56.960 56.100 0.073 0.000 0.775 230 R CB -2.373 27.888 30.300 -0.066 0.000 1.215 230 R HN 0.507 nan 8.270 nan 0.000 0.474 231 E N 0.351 120.616 120.200 0.108 0.000 2.107 231 E HA 0.006 4.351 4.350 -0.007 0.000 0.191 231 E C 0.588 177.225 176.600 0.062 0.000 0.982 231 E CA 0.884 57.324 56.400 0.066 0.000 0.809 231 E CB 0.162 29.889 29.700 0.045 0.000 0.756 231 E HN 0.412 nan 8.360 nan 0.000 0.459 232 I N 1.170 121.807 120.570 0.111 0.000 2.466 232 I HA 0.157 4.322 4.170 -0.007 0.000 0.289 232 I C -0.800 175.476 176.117 0.265 0.000 1.026 232 I CA -0.898 60.488 61.300 0.143 0.000 1.078 232 I CB 1.937 40.008 38.000 0.117 0.000 1.249 232 I HN -0.141 nan 8.210 nan 0.000 0.429 233 D N 4.485 124.992 120.400 0.178 0.000 2.308 233 D HA 0.208 4.844 4.640 -0.007 0.000 0.251 233 D C 0.880 177.230 176.300 0.084 0.000 1.127 233 D CA -0.357 53.750 54.000 0.178 0.000 0.876 233 D CB 1.728 42.610 40.800 0.137 0.000 1.176 233 D HN 0.270 nan 8.370 nan 0.000 0.446 234 V N 4.145 124.058 119.914 -0.003 0.000 2.343 234 V HA -0.203 3.912 4.120 -0.007 0.000 0.247 234 V C 2.401 178.424 176.094 -0.119 0.000 1.051 234 V CA 1.959 64.140 62.300 -0.199 0.000 1.036 234 V CB -0.669 30.923 31.823 -0.384 0.000 0.654 234 V HN 0.621 nan 8.190 nan 0.000 0.451 235 R N 0.609 121.070 120.500 -0.065 0.000 2.070 235 R HA -0.174 4.162 4.340 -0.007 0.000 0.233 235 R C 2.208 178.506 176.300 -0.002 0.000 1.137 235 R CA 2.003 58.079 56.100 -0.040 0.000 0.945 235 R CB -0.506 29.778 30.300 -0.026 0.000 0.845 235 R HN 0.578 nan 8.270 nan 0.000 0.430 236 E N -0.054 120.160 120.200 0.023 0.000 2.070 236 E HA -0.246 4.100 4.350 -0.007 0.000 0.197 236 E C 1.880 178.521 176.600 0.067 0.000 1.004 236 E CA 1.583 58.012 56.400 0.048 0.000 0.805 236 E CB -0.263 29.466 29.700 0.050 0.000 0.744 236 E HN 0.238 nan 8.360 nan 0.000 0.451 237 L N 1.579 122.816 121.223 0.024 0.000 1.989 237 L HA -0.237 4.098 4.340 -0.007 0.000 0.211 237 L C 1.902 178.822 176.870 0.083 0.000 1.071 237 L CA 1.954 56.803 54.840 0.016 0.000 0.749 237 L CB -0.208 41.771 42.059 -0.133 0.000 0.890 237 L HN -0.071 nan 8.230 nan 0.000 0.431 238 K N -0.613 119.797 120.400 0.016 0.000 2.097 238 K HA -0.163 4.153 4.320 -0.007 0.000 0.206 238 K C 1.966 178.586 176.600 0.034 0.000 1.049 238 K CA 1.689 57.986 56.287 0.016 0.000 0.933 238 K CB -0.152 32.327 32.500 -0.034 0.000 0.717 238 K HN 0.520 nan 8.250 nan 0.000 0.442 239 E N -0.045 120.180 120.200 0.041 0.000 2.077 239 E HA -0.231 4.114 4.350 -0.007 0.000 0.193 239 E C 1.898 178.525 176.600 0.044 0.000 0.989 239 E CA 1.248 57.666 56.400 0.029 0.000 0.800 239 E CB -0.223 29.494 29.700 0.029 0.000 0.746 239 E HN 0.337 nan 8.360 nan 0.000 0.452 240 Y N 1.599 121.908 120.300 0.016 0.000 2.165 240 Y HA -0.228 4.316 4.550 -0.010 0.000 0.286 240 Y C 1.969 177.940 175.900 0.119 0.000 1.155 240 Y CA 1.442 59.587 58.100 0.073 0.000 1.164 240 Y CB -0.204 38.323 38.460 0.113 0.000 0.978 240 Y HN -0.063 nan 8.280 nan 0.000 0.513 241 L N 0.023 121.322 121.223 0.127 0.000 2.056 241 L HA -0.186 4.149 4.340 -0.007 0.000 0.207 241 L C 2.523 179.364 176.870 -0.049 0.000 1.078 241 L CA 1.670 56.557 54.840 0.079 0.000 0.749 241 L CB -0.570 41.604 42.059 0.192 0.000 0.901 241 L HN 0.102 nan 8.230 nan 0.000 0.433 242 K N 1.046 121.408 120.400 -0.063 0.000 2.057 242 K HA -0.232 4.084 4.320 -0.007 0.000 0.207 242 K C 2.049 178.554 176.600 -0.158 0.000 1.049 242 K CA 1.595 57.826 56.287 -0.093 0.000 0.931 242 K CB -0.229 32.228 32.500 -0.071 0.000 0.714 242 K HN 0.052 nan 8.250 nan 0.000 0.440 243 K N -0.607 119.642 120.400 -0.251 0.000 2.113 243 K HA -0.187 4.129 4.320 -0.007 0.000 0.208 243 K C 0.801 177.063 176.600 -0.564 0.000 1.047 243 K CA 1.593 57.623 56.287 -0.428 0.000 0.928 243 K CB -0.135 32.019 32.500 -0.577 0.000 0.716 243 K HN 0.361 nan 8.250 nan 0.000 0.446 244 H N -1.541 117.393 119.070 -0.227 0.000 2.505 244 H HA 0.191 4.741 4.556 -0.009 0.000 0.289 244 H C 0.782 176.049 175.328 -0.103 0.000 1.052 244 H CA 0.665 56.599 56.048 -0.191 0.000 1.156 244 H CB 1.025 30.602 29.762 -0.307 0.000 1.507 244 H HN 0.558 nan 8.280 nan 0.000 0.548 245 G N 0.709 109.490 108.800 -0.033 0.000 2.159 245 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.227 245 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.227 245 G C 0.113 174.997 174.900 -0.026 0.000 0.986 245 G CA 0.145 45.231 45.100 -0.022 0.000 0.651 245 G HN 0.213 nan 8.290 nan 0.000 0.523 246 V N 0.936 120.830 119.914 -0.033 0.000 2.546 246 V HA 0.488 4.604 4.120 -0.007 0.000 0.284 246 V C 0.553 176.578 176.094 -0.116 0.000 1.050 246 V CA -0.432 61.824 62.300 -0.074 0.000 0.981 246 V CB 1.659 33.452 31.823 -0.051 0.000 0.990 246 V HN 0.365 nan 8.190 nan 0.000 0.474 247 N N 4.421 123.030 118.700 -0.152 0.000 2.602 247 N HA 0.353 5.088 4.740 -0.007 0.000 0.238 247 N C -0.709 174.705 175.510 -0.161 0.000 1.084 247 N CA -0.304 52.669 53.050 -0.129 0.000 0.952 247 N CB 0.695 39.120 38.487 -0.105 0.000 1.244 247 N HN 0.577 nan 8.380 nan 0.000 0.512 248 V N 0.980 120.813 119.914 -0.133 0.000 2.667 248 V HA 0.607 4.723 4.120 -0.007 0.000 0.308 248 V C 0.408 176.452 176.094 -0.083 0.000 1.048 248 V CA -1.253 60.974 62.300 -0.122 0.000 0.928 248 V CB 1.700 33.462 31.823 -0.102 0.000 1.004 248 V HN 0.403 nan 8.190 nan 0.000 0.444 249 R N 3.090 123.547 120.500 -0.072 0.000 2.291 249 R HA 0.443 4.779 4.340 -0.007 0.000 0.333 249 R C -1.025 175.241 176.300 -0.056 0.000 1.082 249 R CA 0.013 56.078 56.100 -0.058 0.000 0.948 249 R CB -0.137 30.133 30.300 -0.050 0.000 1.009 249 R HN 0.913 nan 8.270 nan 0.000 0.460 250 L N 0.000 121.192 121.223 -0.051 0.000 2.949 250 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 250 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 250 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502