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 2qzc_1_B DATA FIRST_RESID 5 DATA SEQUENCE GNVENLINGV GELWNKYVKH EFILKXRDGS LPLDIFRYYL IQDGKYVEDX DATA SEQUENCE LRALLIASSK GPIDKVTKIL NLVFSSXXXX XETHGKLYSK LDISRDVIVK DATA SEQUENCE TGYNLINYAY TRHLYYYANL DWNKFLVAWT PCXFGYSIVG DYVIDSPNEV DATA SEQUENCE YKTWASFYAS TEYKKRIEAI LYALDEVSIT EDLLNIFINS VRFEIGFWDA DATA SEQUENCE SLRKDPTVY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 5 G C 0.000 174.809 174.900 -0.152 0.000 0.946 5 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 6 N N -0.029 118.575 118.700 -0.159 0.000 2.166 6 N HA -0.093 4.615 4.740 -0.053 0.000 0.186 6 N C 2.177 177.501 175.510 -0.310 0.000 1.019 6 N CA 1.425 54.352 53.050 -0.205 0.000 0.856 6 N CB -0.195 38.190 38.487 -0.170 0.000 0.993 6 N HN 0.229 nan 8.380 nan 0.000 0.426 7 V N 1.408 121.113 119.914 -0.349 0.000 2.427 7 V HA -0.206 3.883 4.120 -0.053 0.000 0.248 7 V C 1.946 177.732 176.094 -0.513 0.000 1.051 7 V CA 1.827 63.821 62.300 -0.511 0.000 1.048 7 V CB -0.273 31.108 31.823 -0.738 0.000 0.666 7 V HN 0.249 nan 8.190 nan 0.000 0.456 8 E N -0.430 119.548 120.200 -0.371 0.000 2.072 8 E HA -0.218 4.100 4.350 -0.053 0.000 0.191 8 E C 2.159 178.586 176.600 -0.289 0.000 0.985 8 E CA 1.166 57.390 56.400 -0.294 0.000 0.801 8 E CB -0.912 28.678 29.700 -0.183 0.000 0.750 8 E HN 0.860 nan 8.360 nan 0.000 0.452 9 N N 0.198 118.736 118.700 -0.271 0.000 2.069 9 N HA -0.153 4.555 4.740 -0.053 0.000 0.191 9 N C 2.034 177.347 175.510 -0.329 0.000 1.031 9 N CA 1.416 54.318 53.050 -0.247 0.000 0.852 9 N CB -0.171 38.191 38.487 -0.208 0.000 1.018 9 N HN 0.258 nan 8.380 nan 0.000 0.423 10 L N 0.861 121.782 121.223 -0.504 0.000 2.017 10 L HA -0.133 4.175 4.340 -0.053 0.000 0.208 10 L C 2.479 178.946 176.870 -0.673 0.000 1.073 10 L CA 0.889 55.252 54.840 -0.795 0.000 0.745 10 L CB -0.382 40.777 42.059 -1.500 0.000 0.894 10 L HN 0.176 nan 8.230 nan 0.000 0.432 11 I N 0.111 120.315 120.570 -0.610 0.000 2.208 11 I HA -0.347 3.791 4.170 -0.053 0.000 0.245 11 I C 2.290 178.268 176.117 -0.231 0.000 1.097 11 I CA 1.794 62.816 61.300 -0.462 0.000 1.363 11 I CB -0.419 37.102 38.000 -0.798 0.000 1.051 11 I HN 0.384 nan 8.210 nan 0.000 0.413 12 N N 0.964 119.534 118.700 -0.218 0.000 2.166 12 N HA -0.143 4.565 4.740 -0.053 0.000 0.186 12 N C 1.870 177.337 175.510 -0.072 0.000 1.019 12 N CA 1.477 54.457 53.050 -0.117 0.000 0.856 12 N CB -0.221 38.197 38.487 -0.116 0.000 0.993 12 N HN 0.293 nan 8.380 nan 0.000 0.426 13 G N -0.338 108.401 108.800 -0.103 0.000 2.534 13 G HA2 -0.128 3.800 3.960 -0.053 0.000 0.217 13 G HA3 -0.128 3.800 3.960 -0.053 0.000 0.217 13 G C 1.309 176.220 174.900 0.018 0.000 1.128 13 G CA 0.961 46.028 45.100 -0.056 0.000 0.784 13 G HN 0.358 nan 8.290 nan 0.000 0.542 14 V N -2.140 117.820 119.914 0.077 0.000 3.541 14 V HA 0.480 4.568 4.120 -0.053 0.000 0.267 14 V C 1.723 177.903 176.094 0.143 0.000 1.213 14 V CA 0.521 62.919 62.300 0.164 0.000 1.149 14 V CB -0.807 31.212 31.823 0.328 0.000 0.822 14 V HN 0.847 nan 8.190 nan 0.000 0.462 15 G N 1.002 109.866 108.800 0.106 0.000 2.583 15 G HA2 -0.424 3.504 3.960 -0.053 0.000 0.292 15 G HA3 -0.424 3.504 3.960 -0.053 0.000 0.292 15 G C 0.968 175.951 174.900 0.138 0.000 1.203 15 G CA 1.625 46.782 45.100 0.094 0.000 0.987 15 G HN 1.248 nan 8.290 nan 0.000 0.554 16 E N 0.029 120.295 120.200 0.110 0.000 2.338 16 E HA 0.313 4.632 4.350 -0.053 0.000 0.197 16 E C 2.737 179.424 176.600 0.146 0.000 1.007 16 E CA 1.670 58.138 56.400 0.114 0.000 0.849 16 E CB -0.275 29.467 29.700 0.070 0.000 0.774 16 E HN 0.803 nan 8.360 nan 0.000 0.506 17 L N -1.167 120.156 121.223 0.166 0.000 2.127 17 L HA -0.143 4.166 4.340 -0.053 0.000 0.211 17 L C 2.682 179.714 176.870 0.269 0.000 1.089 17 L CA 1.451 56.398 54.840 0.178 0.000 0.757 17 L CB -0.340 41.813 42.059 0.156 0.000 0.899 17 L HN 0.627 nan 8.230 nan 0.000 0.434 18 W N 1.521 122.918 121.300 0.162 0.000 2.354 18 W HA -0.225 4.401 4.660 -0.056 0.000 0.315 18 W C 2.231 178.849 176.519 0.165 0.000 1.206 18 W CA 1.677 59.151 57.345 0.216 0.000 1.290 18 W CB -0.170 29.410 29.460 0.199 0.000 1.152 18 W HN 0.272 nan 8.180 nan 0.000 0.489 19 N N 0.661 119.470 118.700 0.182 0.000 2.188 19 N HA -0.153 4.555 4.740 -0.053 0.000 0.184 19 N C 1.564 177.072 175.510 -0.003 0.000 1.018 19 N CA 1.577 54.644 53.050 0.028 0.000 0.858 19 N CB -0.653 37.873 38.487 0.063 0.000 0.989 19 N HN 0.236 nan 8.380 nan 0.000 0.426 20 K N -0.380 120.058 120.400 0.064 0.000 2.211 20 K HA -0.180 4.108 4.320 -0.053 0.000 0.204 20 K C 1.721 178.443 176.600 0.205 0.000 1.047 20 K CA 0.990 57.329 56.287 0.087 0.000 0.935 20 K CB -0.137 32.420 32.500 0.094 0.000 0.728 20 K HN 0.247 nan 8.250 nan 0.000 0.452 21 Y N 1.016 121.307 120.300 -0.016 0.000 2.163 21 Y HA -0.115 4.406 4.550 -0.050 0.000 0.288 21 Y C 1.893 177.785 175.900 -0.012 0.000 1.112 21 Y CA 1.028 59.117 58.100 -0.018 0.000 1.104 21 Y CB -0.685 37.621 38.460 -0.257 0.000 1.016 21 Y HN -0.140 nan 8.280 nan 0.000 0.497 22 V N -0.797 118.757 119.914 -0.601 0.000 2.970 22 V HA 0.029 4.117 4.120 -0.053 0.000 0.260 22 V C 0.851 176.709 176.094 -0.394 0.000 1.100 22 V CA 1.609 63.499 62.300 -0.682 0.000 1.122 22 V CB -0.741 30.589 31.823 -0.823 0.000 0.721 22 V HN 0.342 nan 8.190 nan 0.000 0.483 23 K N 0.249 120.494 120.400 -0.257 0.000 2.726 23 K HA 0.268 4.556 4.320 -0.053 0.000 0.209 23 K C 0.151 176.683 176.600 -0.113 0.000 1.082 23 K CA -0.412 55.733 56.287 -0.237 0.000 1.081 23 K CB 0.035 32.402 32.500 -0.221 0.000 0.830 23 K HN 0.533 nan 8.250 nan 0.000 0.470 24 H N 1.937 120.924 119.070 -0.139 0.000 2.790 24 H HA -0.036 4.489 4.556 -0.052 0.000 0.358 24 H C 1.011 176.276 175.328 -0.105 0.000 1.103 24 H CA 1.084 57.104 56.048 -0.047 0.000 1.426 24 H CB 1.107 30.930 29.762 0.102 0.000 1.424 24 H HN 0.327 nan 8.280 nan 0.000 0.599 25 E N 3.408 123.478 120.200 -0.217 0.000 2.108 25 E HA -0.282 4.036 4.350 -0.053 0.000 0.203 25 E C 1.652 178.254 176.600 0.004 0.000 1.022 25 E CA 1.619 57.968 56.400 -0.086 0.000 0.823 25 E CB -0.198 29.432 29.700 -0.118 0.000 0.744 25 E HN 0.667 nan 8.360 nan 0.000 0.456 26 F N 0.996 120.966 119.950 0.033 0.000 2.087 26 F HA -0.242 4.255 4.527 -0.050 0.000 0.299 26 F C 2.025 177.489 175.800 -0.560 0.000 1.100 26 F CA 1.941 59.750 58.000 -0.319 0.000 1.226 26 F CB -0.150 38.502 39.000 -0.581 0.000 0.983 26 F HN 0.056 nan 8.300 nan 0.000 0.479 27 I N -0.450 119.904 120.570 -0.360 0.000 2.233 27 I HA -0.297 3.841 4.170 -0.053 0.000 0.243 27 I C 2.317 178.314 176.117 -0.200 0.000 1.093 27 I CA 0.957 62.012 61.300 -0.407 0.000 1.380 27 I CB -0.551 37.183 38.000 -0.443 0.000 1.067 27 I HN 0.138 nan 8.210 nan 0.000 0.413 28 L N 0.503 121.660 121.223 -0.110 0.000 2.042 28 L HA -0.190 4.118 4.340 -0.053 0.000 0.210 28 L C 1.502 178.294 176.870 -0.129 0.000 1.076 28 L CA 1.324 56.148 54.840 -0.027 0.000 0.749 28 L CB -0.736 41.301 42.059 -0.036 0.000 0.893 28 L HN 0.207 nan 8.230 nan 0.000 0.432 32 D N 0.151 120.470 120.400 -0.136 0.000 2.363 32 D HA 0.206 4.814 4.640 -0.053 0.000 0.220 32 D C 1.234 177.493 176.300 -0.069 0.000 0.994 32 D CA 1.237 55.179 54.000 -0.097 0.000 0.890 32 D CB 0.111 40.862 40.800 -0.082 0.000 0.906 32 D HN 0.677 nan 8.370 nan 0.000 0.530 33 G N -0.097 108.677 108.800 -0.044 0.000 2.176 33 G HA2 -0.343 3.585 3.960 -0.053 0.000 0.253 33 G HA3 -0.343 3.585 3.960 -0.053 0.000 0.253 33 G C 1.091 175.996 174.900 0.008 0.000 0.979 33 G CA 0.809 45.917 45.100 0.013 0.000 0.641 33 G HN 0.763 nan 8.290 nan 0.000 0.530 34 S N -0.891 114.783 115.700 -0.043 0.000 2.593 34 S HA 0.469 4.907 4.470 -0.053 0.000 0.217 34 S C 0.990 175.545 174.600 -0.075 0.000 0.966 34 S CA 0.521 58.687 58.200 -0.055 0.000 0.914 34 S CB 0.386 63.544 63.200 -0.070 0.000 0.776 34 S HN 1.055 nan 8.310 nan 0.000 0.523 35 L N 3.532 124.684 121.223 -0.118 0.000 2.418 35 L HA 0.403 4.711 4.340 -0.053 0.000 0.274 35 L C -2.589 174.261 176.870 -0.033 0.000 1.135 35 L CA -1.817 52.888 54.840 -0.226 0.000 0.870 35 L CB -0.036 41.646 42.059 -0.628 0.000 1.154 35 L HN -0.022 nan 8.230 nan 0.000 0.462 36 P HA -0.023 nan 4.420 nan 0.000 0.268 36 P C 0.493 177.869 177.300 0.126 0.000 1.205 36 P CA -0.259 62.864 63.100 0.038 0.000 0.771 36 P CB 0.652 32.363 31.700 0.019 0.000 0.858 37 L N 3.498 124.806 121.223 0.142 0.000 2.131 37 L HA -0.179 4.129 4.340 -0.053 0.000 0.210 37 L C 1.821 178.842 176.870 0.251 0.000 1.092 37 L CA 1.970 56.942 54.840 0.219 0.000 0.759 37 L CB -0.981 41.152 42.059 0.125 0.000 0.903 37 L HN 0.458 nan 8.230 nan 0.000 0.435 38 D N -0.843 119.660 120.400 0.171 0.000 2.178 38 D HA -0.227 4.381 4.640 -0.053 0.000 0.202 38 D C 2.036 178.467 176.300 0.219 0.000 0.974 38 D CA 1.254 55.356 54.000 0.169 0.000 0.841 38 D CB -0.288 40.579 40.800 0.111 0.000 0.953 38 D HN 0.332 nan 8.370 nan 0.000 0.478 39 I N 0.159 120.850 120.570 0.201 0.000 2.252 39 I HA -0.148 3.990 4.170 -0.053 0.000 0.245 39 I C 2.384 178.761 176.117 0.435 0.000 1.102 39 I CA 0.563 62.006 61.300 0.239 0.000 1.385 39 I CB -1.135 36.931 38.000 0.109 0.000 1.064 39 I HN -0.059 nan 8.210 nan 0.000 0.414 40 F N 2.098 122.182 119.950 0.223 0.000 2.146 40 F HA -0.172 4.324 4.527 -0.051 0.000 0.298 40 F C 2.840 178.890 175.800 0.418 0.000 1.096 40 F CA 1.631 59.831 58.000 0.334 0.000 1.275 40 F CB -0.382 38.762 39.000 0.240 0.000 1.008 40 F HN -0.089 nan 8.300 nan 0.000 0.480 41 R N -1.060 119.625 120.500 0.308 0.000 2.073 41 R HA -0.264 4.044 4.340 -0.053 0.000 0.234 41 R C 2.380 178.734 176.300 0.090 0.000 1.134 41 R CA 1.974 58.154 56.100 0.133 0.000 0.952 41 R CB -1.042 29.356 30.300 0.163 0.000 0.850 41 R HN 0.457 nan 8.270 nan 0.000 0.433 42 Y N 0.354 120.705 120.300 0.085 0.000 2.081 42 Y HA -0.372 4.147 4.550 -0.052 0.000 0.280 42 Y C 2.133 178.065 175.900 0.053 0.000 1.163 42 Y CA 2.207 60.346 58.100 0.066 0.000 1.135 42 Y CB -0.891 37.633 38.460 0.107 0.000 0.970 42 Y HN 0.255 nan 8.280 nan 0.000 0.498 43 Y N 0.357 120.828 120.300 0.285 0.000 2.081 43 Y HA -0.310 4.208 4.550 -0.053 0.000 0.280 43 Y C 2.158 178.081 175.900 0.038 0.000 1.163 43 Y CA 2.177 60.389 58.100 0.186 0.000 1.135 43 Y CB -0.849 37.787 38.460 0.293 0.000 0.970 43 Y HN 0.219 nan 8.280 nan 0.000 0.498 44 L N -0.240 120.731 121.223 -0.420 0.000 2.079 44 L HA -0.255 4.053 4.340 -0.053 0.000 0.210 44 L C 2.491 179.160 176.870 -0.335 0.000 1.081 44 L CA 1.636 56.220 54.840 -0.427 0.000 0.752 44 L CB -0.543 41.353 42.059 -0.272 0.000 0.896 44 L HN 0.359 nan 8.230 nan 0.000 0.433 45 I N -1.018 119.358 120.570 -0.323 0.000 2.202 45 I HA -0.276 3.862 4.170 -0.053 0.000 0.242 45 I C 2.699 178.659 176.117 -0.262 0.000 1.091 45 I CA 1.000 62.115 61.300 -0.308 0.000 1.368 45 I CB -0.295 37.526 38.000 -0.298 0.000 1.058 45 I HN 0.314 nan 8.210 nan 0.000 0.410 46 Q N 0.270 119.891 119.800 -0.298 0.000 2.084 46 Q HA -0.266 4.042 4.340 -0.053 0.000 0.202 46 Q C 1.804 177.869 176.000 0.108 0.000 0.978 46 Q CA 1.918 57.636 55.803 -0.142 0.000 0.844 46 Q CB -0.607 27.974 28.738 -0.262 0.000 0.898 46 Q HN 0.506 nan 8.270 nan 0.000 0.426 47 D N -0.265 120.123 120.400 -0.021 0.000 2.149 47 D HA -0.128 4.481 4.640 -0.053 0.000 0.198 47 D C 1.882 178.224 176.300 0.069 0.000 0.990 47 D CA 1.551 55.529 54.000 -0.037 0.000 0.839 47 D CB -0.407 40.209 40.800 -0.307 0.000 0.948 47 D HN 0.319 nan 8.370 nan 0.000 0.460 48 G N 0.001 108.816 108.800 0.024 0.000 2.422 48 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.218 48 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.218 48 G C 1.619 176.541 174.900 0.037 0.000 1.146 48 G CA 0.821 45.961 45.100 0.066 0.000 0.769 48 G HN 0.301 nan 8.290 nan 0.000 0.547 49 K N -0.808 119.595 120.400 0.005 0.000 2.031 49 K HA -0.013 4.275 4.320 -0.053 0.000 0.205 49 K C 2.196 178.874 176.600 0.130 0.000 1.049 49 K CA 0.969 57.250 56.287 -0.010 0.000 0.939 49 K CB -0.372 31.996 32.500 -0.220 0.000 0.717 49 K HN 0.365 nan 8.250 nan 0.000 0.438 50 Y N 2.126 122.465 120.300 0.066 0.000 2.128 50 Y HA -0.297 4.226 4.550 -0.045 0.000 0.284 50 Y C 2.041 177.898 175.900 -0.071 0.000 1.154 50 Y CA 1.338 59.443 58.100 0.008 0.000 1.149 50 Y CB -0.368 38.034 38.460 -0.096 0.000 0.976 50 Y HN -0.251 nan 8.280 nan 0.000 0.505 51 V N 0.822 120.760 119.914 0.039 0.000 2.392 51 V HA -0.321 3.767 4.120 -0.053 0.000 0.249 51 V C 2.379 178.404 176.094 -0.115 0.000 1.059 51 V CA 2.302 64.573 62.300 -0.048 0.000 1.051 51 V CB -0.743 31.099 31.823 0.032 0.000 0.658 51 V HN 0.532 nan 8.190 nan 0.000 0.455 52 E N -0.135 120.031 120.200 -0.057 0.000 2.051 52 E HA -0.159 4.159 4.350 -0.053 0.000 0.192 52 E C 0.848 177.404 176.600 -0.073 0.000 0.991 52 E CA 0.940 57.322 56.400 -0.030 0.000 0.799 52 E CB 0.043 29.756 29.700 0.021 0.000 0.748 52 E HN 0.614 nan 8.360 nan 0.000 0.449 56 R N 1.191 121.623 120.500 -0.113 0.000 2.081 56 R HA -0.017 4.291 4.340 -0.053 0.000 0.235 56 R C 2.213 178.407 176.300 -0.177 0.000 1.131 56 R CA 1.616 57.681 56.100 -0.057 0.000 0.960 56 R CB -0.338 30.025 30.300 0.104 0.000 0.856 56 R HN 0.424 nan 8.270 nan 0.000 0.436 57 A N 1.472 124.039 122.820 -0.423 0.000 1.902 57 A HA -0.164 4.125 4.320 -0.053 0.000 0.217 57 A C 2.118 179.174 177.584 -0.879 0.000 1.181 57 A CA 1.138 52.826 52.037 -0.581 0.000 0.623 57 A CB -0.512 18.101 19.000 -0.645 0.000 0.818 57 A HN 0.253 nan 8.150 nan 0.000 0.443 58 L N -0.116 120.617 121.223 -0.816 0.000 2.042 58 L HA -0.160 4.148 4.340 -0.053 0.000 0.210 58 L C 2.261 178.875 176.870 -0.427 0.000 1.076 58 L CA 1.795 56.144 54.840 -0.818 0.000 0.749 58 L CB -0.561 41.182 42.059 -0.526 0.000 0.893 58 L HN 0.413 nan 8.230 nan 0.000 0.432 59 L N -0.991 120.086 121.223 -0.243 0.000 2.017 59 L HA -0.254 4.054 4.340 -0.053 0.000 0.208 59 L C 2.522 179.288 176.870 -0.173 0.000 1.073 59 L CA 1.784 56.539 54.840 -0.141 0.000 0.745 59 L CB -0.552 41.454 42.059 -0.089 0.000 0.894 59 L HN 0.268 nan 8.230 nan 0.000 0.432 60 I N -0.183 120.266 120.570 -0.202 0.000 2.179 60 I HA -0.302 3.836 4.170 -0.053 0.000 0.242 60 I C 2.806 178.820 176.117 -0.172 0.000 1.088 60 I CA 1.297 62.499 61.300 -0.163 0.000 1.357 60 I CB -0.534 37.383 38.000 -0.140 0.000 1.051 60 I HN 0.211 nan 8.210 nan 0.000 0.409 61 A N -0.017 122.623 122.820 -0.299 0.000 1.902 61 A HA -0.196 4.092 4.320 -0.053 0.000 0.217 61 A C 2.477 180.136 177.584 0.126 0.000 1.181 61 A CA 2.107 54.071 52.037 -0.121 0.000 0.623 61 A CB -0.798 17.913 19.000 -0.482 0.000 0.818 61 A HN 0.372 nan 8.150 nan 0.000 0.443 62 S N 0.513 116.204 115.700 -0.016 0.000 2.402 62 S HA -0.185 4.254 4.470 -0.053 0.000 0.233 62 S C 2.241 176.691 174.600 -0.251 0.000 1.030 62 S CA 1.689 59.753 58.200 -0.226 0.000 1.003 62 S CB -0.466 62.634 63.200 -0.165 0.000 0.813 62 S HN 0.924 nan 8.310 nan 0.000 0.477 63 S N 1.242 116.854 115.700 -0.148 0.000 2.469 63 S HA -0.029 4.409 4.470 -0.053 0.000 0.238 63 S C 1.281 175.812 174.600 -0.115 0.000 0.998 63 S CA 0.814 58.937 58.200 -0.128 0.000 0.957 63 S CB -0.267 62.875 63.200 -0.096 0.000 0.764 63 S HN 0.510 nan 8.310 nan 0.000 0.514 64 K N 0.825 121.172 120.400 -0.088 0.000 2.358 64 K HA 0.302 4.591 4.320 -0.053 0.000 0.197 64 K C 1.025 177.570 176.600 -0.093 0.000 1.025 64 K CA 0.172 56.437 56.287 -0.036 0.000 1.104 64 K CB 0.629 33.171 32.500 0.071 0.000 0.855 64 K HN 0.418 nan 8.250 nan 0.000 0.531 65 G N 2.066 110.644 108.800 -0.371 0.000 2.531 65 G HA2 0.340 4.269 3.960 -0.053 0.000 0.313 65 G HA3 0.340 4.269 3.960 -0.053 0.000 0.313 65 G C -2.744 171.876 174.900 -0.467 0.000 1.238 65 G CA -1.434 43.212 45.100 -0.757 0.000 0.994 65 G HN -0.161 nan 8.290 nan 0.000 0.493 66 P HA 0.108 nan 4.420 nan 0.000 0.267 66 P C 0.852 178.026 177.300 -0.210 0.000 1.205 66 P CA -0.510 62.469 63.100 -0.201 0.000 0.765 66 P CB 1.152 32.781 31.700 -0.117 0.000 0.828 67 I N 3.652 124.138 120.570 -0.141 0.000 2.264 67 I HA -0.253 3.886 4.170 -0.053 0.000 0.248 67 I C 1.722 177.791 176.117 -0.079 0.000 1.111 67 I CA 1.833 63.062 61.300 -0.119 0.000 1.382 67 I CB -0.529 37.422 38.000 -0.081 0.000 1.060 67 I HN 0.431 nan 8.210 nan 0.000 0.418 68 D N -0.060 120.314 120.400 -0.043 0.000 2.117 68 D HA -0.225 4.383 4.640 -0.053 0.000 0.198 68 D C 1.721 178.047 176.300 0.043 0.000 0.982 68 D CA 1.212 55.221 54.000 0.014 0.000 0.828 68 D CB -0.460 40.367 40.800 0.047 0.000 0.967 68 D HN 0.249 nan 8.370 nan 0.000 0.464 69 K N 0.662 121.066 120.400 0.006 0.000 2.057 69 K HA 0.005 4.293 4.320 -0.053 0.000 0.206 69 K C 2.508 179.132 176.600 0.040 0.000 1.050 69 K CA 0.389 56.713 56.287 0.061 0.000 0.935 69 K CB -0.738 31.780 32.500 0.030 0.000 0.715 69 K HN 0.161 nan 8.250 nan 0.000 0.439 70 V N 1.560 121.390 119.914 -0.141 0.000 2.358 70 V HA -0.199 3.889 4.120 -0.053 0.000 0.246 70 V C 2.208 178.281 176.094 -0.036 0.000 1.047 70 V CA 2.008 64.188 62.300 -0.200 0.000 1.035 70 V CB -0.694 30.863 31.823 -0.443 0.000 0.658 70 V HN 0.355 nan 8.190 nan 0.000 0.452 71 T N -0.030 114.508 114.554 -0.026 0.000 2.746 71 T HA -0.186 4.133 4.350 -0.053 0.000 0.267 71 T C 2.276 177.016 174.700 0.066 0.000 1.039 71 T CA 2.090 64.200 62.100 0.016 0.000 1.142 71 T CB -0.376 68.493 68.868 0.002 0.000 0.866 71 T HN 0.670 nan 8.240 nan 0.000 0.444 72 K N 1.160 121.613 120.400 0.089 0.000 2.057 72 K HA 0.034 4.322 4.320 -0.053 0.000 0.207 72 K C 2.149 178.831 176.600 0.136 0.000 1.049 72 K CA 1.483 57.837 56.287 0.111 0.000 0.931 72 K CB -1.163 31.424 32.500 0.145 0.000 0.714 72 K HN 0.496 nan 8.250 nan 0.000 0.440 73 I N 0.492 121.171 120.570 0.181 0.000 2.179 73 I HA -0.218 3.920 4.170 -0.053 0.000 0.242 73 I C 2.562 178.812 176.117 0.221 0.000 1.088 73 I CA 1.219 62.663 61.300 0.239 0.000 1.357 73 I CB -0.186 38.042 38.000 0.380 0.000 1.051 73 I HN 0.195 nan 8.210 nan 0.000 0.409 74 L N 0.275 121.624 121.223 0.210 0.000 2.083 74 L HA -0.208 4.101 4.340 -0.053 0.000 0.209 74 L C 2.101 179.131 176.870 0.266 0.000 1.083 74 L CA 1.613 56.622 54.840 0.282 0.000 0.752 74 L CB -0.848 41.346 42.059 0.226 0.000 0.899 74 L HN 0.322 nan 8.230 nan 0.000 0.433 75 N N -0.041 118.759 118.700 0.167 0.000 2.149 75 N HA -0.187 4.521 4.740 -0.053 0.000 0.188 75 N C 1.855 177.437 175.510 0.120 0.000 1.019 75 N CA 1.011 54.140 53.050 0.131 0.000 0.857 75 N CB -0.073 38.466 38.487 0.086 0.000 0.997 75 N HN 0.299 nan 8.380 nan 0.000 0.426 76 L N -0.050 121.237 121.223 0.106 0.000 2.162 76 L HA -0.010 4.298 4.340 -0.053 0.000 0.205 76 L C 2.128 179.027 176.870 0.049 0.000 1.086 76 L CA 0.387 55.269 54.840 0.070 0.000 0.778 76 L CB -0.187 41.903 42.059 0.052 0.000 0.928 76 L HN 0.028 nan 8.230 nan 0.000 0.446 77 V N -0.653 119.282 119.914 0.036 0.000 2.323 77 V HA -0.203 3.886 4.120 -0.053 0.000 0.244 77 V C 1.417 177.299 176.094 -0.353 0.000 1.041 77 V CA 1.594 63.812 62.300 -0.137 0.000 1.025 77 V CB -0.405 31.309 31.823 -0.181 0.000 0.656 77 V HN 0.252 nan 8.190 nan 0.000 0.451 78 F N 0.311 120.310 119.950 0.082 0.000 2.777 78 F HA 0.333 4.825 4.527 -0.058 0.000 0.291 78 F C 1.240 177.070 175.800 0.050 0.000 1.187 78 F CA 0.006 58.039 58.000 0.056 0.000 1.406 78 F CB -0.240 38.780 39.000 0.035 0.000 0.982 78 F HN -0.007 nan 8.300 nan 0.000 0.509 79 S N 0.031 115.802 115.700 0.119 0.000 2.655 79 S HA 0.699 5.137 4.470 -0.053 0.000 0.265 79 S C 0.331 174.981 174.600 0.085 0.000 1.240 79 S CA -0.077 58.181 58.200 0.098 0.000 0.986 79 S CB 0.706 63.950 63.200 0.073 0.000 0.985 79 S HN 0.327 nan 8.310 nan 0.000 0.562 87 T N 0.423 114.947 114.554 -0.050 0.000 2.635 87 T HA -0.147 4.171 4.350 -0.053 0.000 0.267 87 T C 1.871 176.471 174.700 -0.166 0.000 1.040 87 T CA 2.047 64.096 62.100 -0.085 0.000 1.156 87 T CB -0.484 68.323 68.868 -0.101 0.000 0.863 87 T HN 0.624 nan 8.240 nan 0.000 0.430 88 H N 0.033 118.935 119.070 -0.281 0.000 2.423 88 H HA 0.142 4.667 4.556 -0.051 0.000 0.297 88 H C 2.466 177.506 175.328 -0.479 0.000 1.075 88 H CA 1.200 56.994 56.048 -0.423 0.000 1.342 88 H CB -0.651 28.696 29.762 -0.692 0.000 1.395 88 H HN 0.403 nan 8.280 nan 0.000 0.530 89 G N 0.463 109.137 108.800 -0.211 0.000 2.418 89 G HA2 -0.334 3.594 3.960 -0.053 0.000 0.217 89 G HA3 -0.334 3.594 3.960 -0.053 0.000 0.217 89 G C 2.004 176.917 174.900 0.022 0.000 1.158 89 G CA 1.567 46.611 45.100 -0.094 0.000 0.771 89 G HN 0.560 nan 8.290 nan 0.000 0.545 90 K N 0.715 121.127 120.400 0.020 0.000 2.025 90 K HA 0.220 4.509 4.320 -0.053 0.000 0.207 90 K C 2.462 179.136 176.600 0.123 0.000 1.049 90 K CA 1.276 57.601 56.287 0.063 0.000 0.933 90 K CB -0.870 31.657 32.500 0.044 0.000 0.714 90 K HN 0.344 nan 8.250 nan 0.000 0.438 91 L N -0.787 120.529 121.223 0.155 0.000 2.046 91 L HA -0.145 4.163 4.340 -0.053 0.000 0.208 91 L C 2.842 179.945 176.870 0.388 0.000 1.077 91 L CA 1.361 56.374 54.840 0.287 0.000 0.747 91 L CB -0.484 41.796 42.059 0.369 0.000 0.896 91 L HN 0.395 nan 8.230 nan 0.000 0.432 92 Y N -0.573 119.807 120.300 0.133 0.000 2.145 92 Y HA -0.248 4.270 4.550 -0.055 0.000 0.286 92 Y C 3.079 179.030 175.900 0.086 0.000 1.145 92 Y CA 1.212 59.378 58.100 0.110 0.000 1.148 92 Y CB -1.023 37.495 38.460 0.097 0.000 0.981 92 Y HN 0.134 nan 8.280 nan 0.000 0.507 93 S N -0.126 115.718 115.700 0.241 0.000 2.355 93 S HA -0.203 4.235 4.470 -0.053 0.000 0.222 93 S C 2.451 177.124 174.600 0.122 0.000 1.031 93 S CA 2.001 60.289 58.200 0.146 0.000 0.993 93 S CB -0.321 62.945 63.200 0.110 0.000 0.859 93 S HN 0.460 nan 8.310 nan 0.000 0.453 94 K N 0.965 121.445 120.400 0.133 0.000 2.103 94 K HA 0.116 4.405 4.320 -0.053 0.000 0.207 94 K C 1.859 178.530 176.600 0.118 0.000 1.048 94 K CA 1.715 58.070 56.287 0.112 0.000 0.930 94 K CB -1.164 31.405 32.500 0.115 0.000 0.716 94 K HN 0.597 nan 8.250 nan 0.000 0.444 95 L N 0.102 121.417 121.223 0.153 0.000 2.629 95 L HA 0.186 4.494 4.340 -0.053 0.000 0.230 95 L C 1.209 178.131 176.870 0.087 0.000 1.151 95 L CA 0.594 55.517 54.840 0.139 0.000 0.924 95 L CB -0.840 41.336 42.059 0.196 0.000 1.137 95 L HN 0.671 nan 8.230 nan 0.000 0.457 96 D N 0.857 121.304 120.400 0.078 0.000 2.772 96 D HA -0.213 4.395 4.640 -0.053 0.000 0.233 96 D C 0.193 176.502 176.300 0.016 0.000 1.143 96 D CA 0.911 54.941 54.000 0.050 0.000 0.700 96 D CB -2.370 38.455 40.800 0.042 0.000 1.076 96 D HN 0.398 nan 8.370 nan 0.000 0.430 97 I N 1.200 121.768 120.570 -0.004 0.000 2.307 97 I HA 0.473 4.611 4.170 -0.053 0.000 0.289 97 I C 1.081 177.169 176.117 -0.049 0.000 1.021 97 I CA -0.295 60.936 61.300 -0.114 0.000 1.224 97 I CB 1.531 39.311 38.000 -0.366 0.000 1.376 97 I HN 0.493 nan 8.210 nan 0.000 0.470 98 S N 5.365 121.048 115.700 -0.029 0.000 2.745 98 S HA 0.443 4.882 4.470 -0.053 0.000 0.292 98 S C 0.953 175.561 174.600 0.013 0.000 1.133 98 S CA -0.741 57.474 58.200 0.024 0.000 0.998 98 S CB 2.009 65.221 63.200 0.020 0.000 1.087 98 S HN 0.631 nan 8.310 nan 0.000 0.551 99 R N 0.838 121.366 120.500 0.047 0.000 2.073 99 R HA -0.094 4.215 4.340 -0.053 0.000 0.234 99 R C 1.661 177.962 176.300 0.002 0.000 1.134 99 R CA 2.322 58.446 56.100 0.040 0.000 0.952 99 R CB -1.416 28.913 30.300 0.048 0.000 0.850 99 R HN 0.879 nan 8.270 nan 0.000 0.433 100 D N -0.899 119.501 120.400 0.000 0.000 2.149 100 D HA -0.117 4.491 4.640 -0.053 0.000 0.198 100 D C 1.753 178.034 176.300 -0.031 0.000 0.990 100 D CA 1.393 55.386 54.000 -0.012 0.000 0.839 100 D CB 0.127 40.924 40.800 -0.004 0.000 0.948 100 D HN 0.124 nan 8.370 nan 0.000 0.460 101 V N 0.412 120.301 119.914 -0.042 0.000 2.295 101 V HA -0.227 3.862 4.120 -0.053 0.000 0.246 101 V C 2.506 178.541 176.094 -0.099 0.000 1.049 101 V CA 1.409 63.669 62.300 -0.068 0.000 1.024 101 V CB -0.405 31.371 31.823 -0.079 0.000 0.648 101 V HN 0.310 nan 8.190 nan 0.000 0.447 102 I N -0.462 120.043 120.570 -0.108 0.000 2.179 102 I HA -0.201 3.937 4.170 -0.053 0.000 0.242 102 I C 2.373 178.419 176.117 -0.119 0.000 1.088 102 I CA 1.261 62.484 61.300 -0.128 0.000 1.357 102 I CB -0.416 37.525 38.000 -0.098 0.000 1.051 102 I HN 0.137 nan 8.210 nan 0.000 0.409 103 V N 0.616 120.485 119.914 -0.076 0.000 2.295 103 V HA -0.266 3.822 4.120 -0.053 0.000 0.246 103 V C 2.587 178.637 176.094 -0.073 0.000 1.049 103 V CA 1.844 64.105 62.300 -0.066 0.000 1.024 103 V CB -0.642 31.164 31.823 -0.029 0.000 0.648 103 V HN 0.296 nan 8.190 nan 0.000 0.447 104 K N -1.226 119.137 120.400 -0.061 0.000 2.228 104 K HA 0.049 4.338 4.320 -0.053 0.000 0.202 104 K C 1.081 177.642 176.600 -0.066 0.000 1.051 104 K CA 0.425 56.681 56.287 -0.051 0.000 0.960 104 K CB -0.405 32.075 32.500 -0.035 0.000 0.743 104 K HN 0.670 nan 8.250 nan 0.000 0.458 105 T N 1.192 115.688 114.554 -0.096 0.000 2.901 105 T HA 0.390 4.708 4.350 -0.053 0.000 0.301 105 T C 0.763 175.383 174.700 -0.135 0.000 1.012 105 T CA 0.021 62.055 62.100 -0.109 0.000 1.135 105 T CB 1.241 70.019 68.868 -0.148 0.000 0.936 105 T HN 0.424 nan 8.240 nan 0.000 0.539 106 G N 1.140 109.892 108.800 -0.081 0.000 2.599 106 G HA2 0.437 4.366 3.960 -0.053 0.000 0.264 106 G HA3 0.437 4.366 3.960 -0.053 0.000 0.264 106 G C -0.898 173.979 174.900 -0.039 0.000 1.200 106 G CA -0.636 44.442 45.100 -0.036 0.000 0.896 106 G HN 0.640 nan 8.290 nan 0.000 0.536 107 Y N 0.190 120.563 120.300 0.121 0.000 2.336 107 Y HA 0.168 4.692 4.550 -0.044 0.000 0.331 107 Y C 1.135 177.144 175.900 0.182 0.000 1.211 107 Y CA -0.501 57.691 58.100 0.154 0.000 1.346 107 Y CB 0.741 39.377 38.460 0.293 0.000 1.271 107 Y HN 0.676 nan 8.280 nan 0.000 0.538 108 N N 1.237 120.098 118.700 0.268 0.000 2.381 108 N HA 0.019 4.728 4.740 -0.053 0.000 0.254 108 N C 0.550 176.166 175.510 0.177 0.000 1.264 108 N CA -0.530 52.666 53.050 0.244 0.000 0.942 108 N CB 0.464 39.059 38.487 0.179 0.000 1.190 108 N HN 0.639 nan 8.380 nan 0.000 0.495 109 L N 0.484 121.730 121.223 0.038 0.000 2.012 109 L HA -0.072 4.236 4.340 -0.053 0.000 0.210 109 L C 1.916 178.725 176.870 -0.102 0.000 1.073 109 L CA 1.519 56.170 54.840 -0.316 0.000 0.748 109 L CB -0.931 40.957 42.059 -0.285 0.000 0.891 109 L HN 0.814 nan 8.230 nan 0.000 0.431 110 I N -2.616 117.957 120.570 0.005 0.000 2.315 110 I HA -0.206 3.932 4.170 -0.053 0.000 0.248 110 I C 2.273 178.462 176.117 0.121 0.000 1.117 110 I CA 1.941 63.286 61.300 0.075 0.000 1.404 110 I CB -0.970 37.091 38.000 0.102 0.000 1.071 110 I HN 0.329 nan 8.210 nan 0.000 0.419 111 N N 1.260 120.051 118.700 0.151 0.000 2.120 111 N HA -0.276 4.433 4.740 -0.053 0.000 0.188 111 N C 1.969 177.601 175.510 0.204 0.000 1.024 111 N CA 1.756 55.014 53.050 0.346 0.000 0.852 111 N CB -0.705 38.008 38.487 0.378 0.000 1.003 111 N HN 0.565 nan 8.380 nan 0.000 0.424 112 Y N 0.918 121.188 120.300 -0.050 0.000 2.128 112 Y HA -0.127 4.400 4.550 -0.038 0.000 0.284 112 Y C 2.271 178.026 175.900 -0.241 0.000 1.154 112 Y CA 2.081 59.980 58.100 -0.334 0.000 1.149 112 Y CB -0.693 37.563 38.460 -0.340 0.000 0.976 112 Y HN 0.156 nan 8.280 nan 0.000 0.505 113 A N -0.524 122.208 122.820 -0.147 0.000 1.877 113 A HA -0.235 4.054 4.320 -0.053 0.000 0.216 113 A C 2.150 179.448 177.584 -0.477 0.000 1.186 113 A CA 1.715 53.607 52.037 -0.242 0.000 0.620 113 A CB -1.512 17.419 19.000 -0.116 0.000 0.822 113 A HN 0.648 nan 8.150 nan 0.000 0.443 114 Y N 2.030 121.904 120.300 -0.710 0.000 2.145 114 Y HA -0.199 4.317 4.550 -0.057 0.000 0.286 114 Y C 3.021 178.774 175.900 -0.244 0.000 1.145 114 Y CA 2.003 59.651 58.100 -0.753 0.000 1.148 114 Y CB -1.189 37.083 38.460 -0.313 0.000 0.981 114 Y HN 0.522 nan 8.280 nan 0.000 0.507 115 T N -1.418 113.085 114.554 -0.084 0.000 2.746 115 T HA -0.182 4.137 4.350 -0.053 0.000 0.267 115 T C 1.948 176.573 174.700 -0.125 0.000 1.039 115 T CA 1.468 63.441 62.100 -0.212 0.000 1.142 115 T CB -0.305 68.446 68.868 -0.195 0.000 0.866 115 T HN 0.037 nan 8.240 nan 0.000 0.444 116 R N 0.446 120.840 120.500 -0.177 0.000 2.120 116 R HA 0.029 4.337 4.340 -0.053 0.000 0.234 116 R C 2.270 178.625 176.300 0.092 0.000 1.123 116 R CA 1.541 57.600 56.100 -0.067 0.000 0.975 116 R CB -1.410 28.724 30.300 -0.276 0.000 0.866 116 R HN 0.781 nan 8.270 nan 0.000 0.446 117 H N 0.218 119.273 119.070 -0.025 0.000 2.321 117 H HA 0.015 4.543 4.556 -0.046 0.000 0.300 117 H C 1.677 177.174 175.328 0.281 0.000 1.087 117 H CA 1.836 57.973 56.048 0.148 0.000 1.319 117 H CB -0.185 29.655 29.762 0.129 0.000 1.379 117 H HN 0.095 nan 8.280 nan 0.000 0.501 118 L N -0.745 120.550 121.223 0.119 0.000 2.046 118 L HA -0.215 4.094 4.340 -0.053 0.000 0.208 118 L C 2.194 179.101 176.870 0.062 0.000 1.077 118 L CA 1.390 56.263 54.840 0.055 0.000 0.747 118 L CB -0.619 41.382 42.059 -0.096 0.000 0.896 118 L HN 0.339 nan 8.230 nan 0.000 0.432 119 Y N -1.361 118.941 120.300 0.003 0.000 2.224 119 Y HA -0.309 4.196 4.550 -0.076 0.000 0.289 119 Y C 2.559 178.429 175.900 -0.049 0.000 1.146 119 Y CA 1.635 59.703 58.100 -0.053 0.000 1.182 119 Y CB -0.800 37.606 38.460 -0.090 0.000 0.983 119 Y HN 0.099 nan 8.280 nan 0.000 0.524 120 Y N -0.691 119.608 120.300 -0.002 0.000 2.097 120 Y HA -0.352 4.161 4.550 -0.062 0.000 0.282 120 Y C 1.955 177.695 175.900 -0.265 0.000 1.152 120 Y CA 1.668 59.651 58.100 -0.195 0.000 1.136 120 Y CB -0.932 37.318 38.460 -0.351 0.000 0.975 120 Y HN 0.118 nan 8.280 nan 0.000 0.498 121 Y N -0.430 119.849 120.300 -0.035 0.000 2.263 121 Y HA -0.033 4.510 4.550 -0.011 0.000 0.292 121 Y C 2.652 178.533 175.900 -0.030 0.000 1.130 121 Y CA 0.970 59.020 58.100 -0.084 0.000 1.179 121 Y CB -1.149 37.314 38.460 0.006 0.000 0.998 121 Y HN 0.223 nan 8.280 nan 0.000 0.532 122 A N 0.414 123.311 122.820 0.129 0.000 1.940 122 A HA -0.209 4.079 4.320 -0.053 0.000 0.219 122 A C 2.009 179.547 177.584 -0.077 0.000 1.176 122 A CA 1.877 53.870 52.037 -0.073 0.000 0.631 122 A CB -0.641 18.169 19.000 -0.316 0.000 0.814 122 A HN 0.445 nan 8.150 nan 0.000 0.446 123 N N -0.554 118.090 118.700 -0.092 0.000 2.512 123 N HA 0.028 4.736 4.740 -0.053 0.000 0.183 123 N C 1.381 176.812 175.510 -0.131 0.000 1.073 123 N CA 0.853 53.836 53.050 -0.111 0.000 0.911 123 N CB -0.019 38.396 38.487 -0.119 0.000 0.964 123 N HN 0.536 nan 8.380 nan 0.000 0.447 124 L N -1.121 120.013 121.223 -0.148 0.000 2.433 124 L HA 0.220 4.528 4.340 -0.053 0.000 0.200 124 L C -0.088 176.781 176.870 -0.002 0.000 1.059 124 L CA 0.274 55.046 54.840 -0.113 0.000 0.835 124 L CB 0.391 42.329 42.059 -0.202 0.000 1.076 124 L HN -0.091 nan 8.230 nan 0.000 0.481 125 D N -2.350 118.088 120.400 0.064 0.000 2.836 125 D HA 0.038 4.646 4.640 -0.053 0.000 0.215 125 D C 0.029 176.450 176.300 0.202 0.000 1.255 125 D CA -0.608 53.467 54.000 0.124 0.000 0.822 125 D CB 0.915 41.780 40.800 0.108 0.000 1.656 125 D HN 0.141 nan 8.370 nan 0.000 0.511 126 W N 4.204 125.541 121.300 0.062 0.000 2.355 126 W HA -0.191 4.430 4.660 -0.065 0.000 0.309 126 W C 0.648 177.257 176.519 0.149 0.000 1.206 126 W CA 1.148 58.555 57.345 0.103 0.000 1.284 126 W CB -0.080 29.417 29.460 0.061 0.000 1.145 126 W HN 0.436 nan 8.180 nan 0.000 0.502 127 N N 0.884 119.572 118.700 -0.020 0.000 2.166 127 N HA -0.176 4.532 4.740 -0.053 0.000 0.186 127 N C 1.646 177.051 175.510 -0.175 0.000 1.019 127 N CA 1.945 54.894 53.050 -0.168 0.000 0.856 127 N CB -0.650 37.829 38.487 -0.012 0.000 0.993 127 N HN 0.305 nan 8.380 nan 0.000 0.426 128 K N -0.183 120.175 120.400 -0.069 0.000 2.057 128 K HA -0.083 4.205 4.320 -0.053 0.000 0.206 128 K C 1.898 178.410 176.600 -0.148 0.000 1.050 128 K CA 0.799 57.019 56.287 -0.112 0.000 0.935 128 K CB -0.309 32.198 32.500 0.012 0.000 0.715 128 K HN 0.113 nan 8.250 nan 0.000 0.439 129 F N 1.988 121.849 119.950 -0.148 0.000 2.102 129 F HA -0.218 4.278 4.527 -0.053 0.000 0.298 129 F C 1.972 177.648 175.800 -0.207 0.000 1.105 129 F CA 1.044 58.950 58.000 -0.156 0.000 1.239 129 F CB -0.329 38.575 39.000 -0.161 0.000 0.991 129 F HN -0.089 nan 8.300 nan 0.000 0.474 130 L N 0.092 121.005 121.223 -0.517 0.000 2.042 130 L HA -0.150 4.159 4.340 -0.053 0.000 0.210 130 L C 2.203 178.912 176.870 -0.268 0.000 1.076 130 L CA 1.734 56.261 54.840 -0.522 0.000 0.749 130 L CB -1.024 40.562 42.059 -0.790 0.000 0.893 130 L HN 0.089 nan 8.230 nan 0.000 0.432 131 V N 0.015 119.800 119.914 -0.214 0.000 2.358 131 V HA -0.245 3.844 4.120 -0.053 0.000 0.246 131 V C 2.790 178.880 176.094 -0.006 0.000 1.047 131 V CA 1.509 63.785 62.300 -0.039 0.000 1.035 131 V CB -1.290 30.507 31.823 -0.044 0.000 0.658 131 V HN 0.608 nan 8.190 nan 0.000 0.452 132 A N -1.273 121.444 122.820 -0.172 0.000 1.972 132 A HA -0.263 4.026 4.320 -0.053 0.000 0.219 132 A C 1.949 179.500 177.584 -0.055 0.000 1.169 132 A CA 1.839 53.804 52.037 -0.120 0.000 0.635 132 A CB -0.722 18.129 19.000 -0.249 0.000 0.810 132 A HN 0.744 nan 8.150 nan 0.000 0.446 133 W N 0.824 121.823 121.300 -0.502 0.000 2.737 133 W HA 0.054 4.692 4.660 -0.037 0.000 0.262 133 W C 1.897 178.325 176.519 -0.152 0.000 1.282 133 W CA 1.271 58.347 57.345 -0.449 0.000 1.386 133 W CB -0.489 28.422 29.460 -0.916 0.000 1.099 133 W HN 0.246 nan 8.180 nan 0.000 0.621 134 T N 1.958 116.474 114.554 -0.063 0.000 2.708 134 T HA -0.148 4.170 4.350 -0.053 0.000 0.266 134 T C -0.657 174.105 174.700 0.103 0.000 1.037 134 T CA 2.161 64.250 62.100 -0.018 0.000 1.146 134 T CB -1.468 67.491 68.868 0.153 0.000 0.865 134 T HN -0.007 nan 8.240 nan 0.000 0.435 135 P HA -0.026 nan 4.420 nan 0.000 0.216 135 P C 1.323 178.796 177.300 0.288 0.000 1.153 135 P CA 0.512 63.706 63.100 0.156 0.000 0.858 135 P CB -0.228 31.320 31.700 -0.253 0.000 0.789 139 G N 0.420 109.535 108.800 0.525 0.000 2.440 139 G HA2 -0.287 3.642 3.960 -0.053 0.000 0.218 139 G HA3 -0.287 3.642 3.960 -0.053 0.000 0.218 139 G C 1.272 176.224 174.900 0.086 0.000 1.154 139 G CA 1.625 46.844 45.100 0.199 0.000 0.767 139 G HN 0.435 nan 8.290 nan 0.000 0.552 140 Y N 0.930 121.255 120.300 0.042 0.000 2.352 140 Y HA -0.031 4.489 4.550 -0.049 0.000 0.292 140 Y C 3.206 179.044 175.900 -0.104 0.000 1.136 140 Y CA 0.779 58.816 58.100 -0.105 0.000 1.227 140 Y CB -0.512 37.762 38.460 -0.311 0.000 0.991 140 Y HN 0.268 nan 8.280 nan 0.000 0.545 141 S N -0.103 115.726 115.700 0.215 0.000 2.356 141 S HA -0.173 4.265 4.470 -0.053 0.000 0.223 141 S C 2.064 176.651 174.600 -0.023 0.000 1.032 141 S CA 1.519 59.816 58.200 0.162 0.000 1.005 141 S CB -0.464 62.798 63.200 0.103 0.000 0.867 141 S HN 0.413 nan 8.310 nan 0.000 0.449 142 I N 0.805 121.297 120.570 -0.131 0.000 2.202 142 I HA -0.121 4.017 4.170 -0.053 0.000 0.242 142 I C 2.259 178.337 176.117 -0.064 0.000 1.091 142 I CA 0.884 62.114 61.300 -0.115 0.000 1.368 142 I CB -0.409 37.512 38.000 -0.131 0.000 1.058 142 I HN 0.175 nan 8.210 nan 0.000 0.410 143 V N 1.114 120.963 119.914 -0.109 0.000 2.332 143 V HA -0.242 3.847 4.120 -0.053 0.000 0.248 143 V C 2.612 178.746 176.094 0.067 0.000 1.055 143 V CA 2.230 64.493 62.300 -0.061 0.000 1.038 143 V CB -1.518 30.216 31.823 -0.149 0.000 0.651 143 V HN 0.589 nan 8.190 nan 0.000 0.450 144 G N -0.160 108.642 108.800 0.003 0.000 2.446 144 G HA2 -0.287 3.641 3.960 -0.053 0.000 0.217 144 G HA3 -0.287 3.641 3.960 -0.053 0.000 0.217 144 G C 1.235 176.180 174.900 0.074 0.000 1.168 144 G CA 1.148 46.271 45.100 0.038 0.000 0.771 144 G HN 0.509 nan 8.290 nan 0.000 0.551 145 D N -0.730 119.707 120.400 0.063 0.000 2.149 145 D HA -0.122 4.486 4.640 -0.053 0.000 0.198 145 D C 1.925 178.290 176.300 0.109 0.000 0.990 145 D CA 0.887 54.928 54.000 0.070 0.000 0.839 145 D CB -0.272 40.562 40.800 0.058 0.000 0.948 145 D HN 0.421 nan 8.370 nan 0.000 0.460 146 Y N 1.174 121.466 120.300 -0.013 0.000 2.184 146 Y HA -0.116 4.403 4.550 -0.053 0.000 0.290 146 Y C 2.163 178.061 175.900 -0.004 0.000 1.129 146 Y CA 0.959 59.047 58.100 -0.020 0.000 1.144 146 Y CB -0.238 38.191 38.460 -0.051 0.000 0.995 146 Y HN -0.226 nan 8.280 nan 0.000 0.513 147 V N 0.293 120.244 119.914 0.062 0.000 2.970 147 V HA -0.200 3.888 4.120 -0.053 0.000 0.260 147 V C 2.185 178.298 176.094 0.032 0.000 1.100 147 V CA 1.228 63.536 62.300 0.013 0.000 1.122 147 V CB -0.689 31.255 31.823 0.201 0.000 0.721 147 V HN 0.436 nan 8.190 nan 0.000 0.483 148 I N 0.792 121.388 120.570 0.043 0.000 2.423 148 I HA -0.196 3.942 4.170 -0.053 0.000 0.254 148 I C 1.519 177.631 176.117 -0.007 0.000 1.151 148 I CA 1.560 62.884 61.300 0.039 0.000 1.421 148 I CB -0.307 37.713 38.000 0.033 0.000 1.079 148 I HN 0.298 nan 8.210 nan 0.000 0.431 149 D N -0.034 120.328 120.400 -0.063 0.000 2.325 149 D HA 0.042 4.650 4.640 -0.053 0.000 0.234 149 D C 0.818 177.059 176.300 -0.099 0.000 1.122 149 D CA 0.163 54.112 54.000 -0.085 0.000 0.850 149 D CB -0.140 40.590 40.800 -0.117 0.000 0.921 149 D HN 0.209 nan 8.370 nan 0.000 0.513 150 S N 1.825 117.480 115.700 -0.075 0.000 2.564 150 S HA 0.124 4.562 4.470 -0.053 0.000 0.278 150 S C -1.175 173.394 174.600 -0.052 0.000 1.333 150 S CA -1.093 57.069 58.200 -0.063 0.000 1.048 150 S CB 1.287 64.487 63.200 -0.000 0.000 0.900 150 S HN -0.019 nan 8.310 nan 0.000 0.505 151 P HA 0.002 nan 4.420 nan 0.000 0.231 151 P C -0.036 177.213 177.300 -0.085 0.000 1.168 151 P CA 0.233 63.295 63.100 -0.064 0.000 0.779 151 P CB -0.108 31.554 31.700 -0.063 0.000 0.844 152 N N 0.739 119.374 118.700 -0.109 0.000 2.458 152 N HA 0.078 4.786 4.740 -0.053 0.000 0.270 152 N C 1.352 176.739 175.510 -0.205 0.000 1.102 152 N CA 0.583 53.498 53.050 -0.225 0.000 0.967 152 N CB 1.115 39.350 38.487 -0.419 0.000 1.078 152 N HN 0.050 nan 8.380 nan 0.000 0.471 153 E N 3.255 123.344 120.200 -0.185 0.000 2.077 153 E HA -0.110 4.208 4.350 -0.053 0.000 0.193 153 E C 1.868 178.405 176.600 -0.106 0.000 0.989 153 E CA 1.646 57.980 56.400 -0.111 0.000 0.800 153 E CB -0.686 28.965 29.700 -0.083 0.000 0.746 153 E HN 0.510 nan 8.360 nan 0.000 0.452 154 V N 0.077 119.857 119.914 -0.224 0.000 2.287 154 V HA -0.264 3.824 4.120 -0.053 0.000 0.248 154 V C 2.565 178.629 176.094 -0.050 0.000 1.053 154 V CA 1.977 64.175 62.300 -0.170 0.000 1.027 154 V CB -0.803 30.826 31.823 -0.324 0.000 0.646 154 V HN 0.707 nan 8.190 nan 0.000 0.447 155 Y N 1.185 121.369 120.300 -0.193 0.000 2.293 155 Y HA -0.069 4.450 4.550 -0.052 0.000 0.291 155 Y C 2.552 178.497 175.900 0.074 0.000 1.137 155 Y CA 0.974 58.967 58.100 -0.179 0.000 1.202 155 Y CB -1.491 36.766 38.460 -0.337 0.000 0.990 155 Y HN 0.331 nan 8.280 nan 0.000 0.537 156 K N 0.156 120.647 120.400 0.152 0.000 2.057 156 K HA -0.110 4.179 4.320 -0.053 0.000 0.206 156 K C 2.161 178.854 176.600 0.155 0.000 1.050 156 K CA 1.910 58.274 56.287 0.127 0.000 0.935 156 K CB -1.630 30.897 32.500 0.045 0.000 0.715 156 K HN 0.381 nan 8.250 nan 0.000 0.439 157 T N -0.620 114.023 114.554 0.148 0.000 2.708 157 T HA -0.160 4.158 4.350 -0.053 0.000 0.266 157 T C 1.607 176.431 174.700 0.206 0.000 1.037 157 T CA 1.404 63.589 62.100 0.142 0.000 1.146 157 T CB -0.409 68.531 68.868 0.119 0.000 0.865 157 T HN 0.722 nan 8.240 nan 0.000 0.435 158 W N 2.115 123.510 121.300 0.158 0.000 2.317 158 W HA -0.169 4.458 4.660 -0.055 0.000 0.318 158 W C 2.583 179.299 176.519 0.329 0.000 1.227 158 W CA 1.572 59.079 57.345 0.270 0.000 1.269 158 W CB -0.653 29.112 29.460 0.508 0.000 1.155 158 W HN 0.228 nan 8.180 nan 0.000 0.484 159 A N 0.244 123.317 122.820 0.422 0.000 1.972 159 A HA -0.231 4.057 4.320 -0.053 0.000 0.219 159 A C 2.100 179.698 177.584 0.023 0.000 1.169 159 A CA 2.655 54.794 52.037 0.170 0.000 0.635 159 A CB -1.553 17.630 19.000 0.306 0.000 0.810 159 A HN 0.478 nan 8.150 nan 0.000 0.446 160 S N -0.942 114.783 115.700 0.041 0.000 2.383 160 S HA -0.213 4.225 4.470 -0.053 0.000 0.229 160 S C 1.799 176.359 174.600 -0.067 0.000 1.030 160 S CA 1.439 59.640 58.200 0.002 0.000 1.002 160 S CB -0.770 62.448 63.200 0.031 0.000 0.829 160 S HN 0.580 nan 8.310 nan 0.000 0.467 161 F N 2.103 121.870 119.950 -0.304 0.000 2.095 161 F HA -0.054 4.440 4.527 -0.055 0.000 0.298 161 F C 1.926 177.373 175.800 -0.588 0.000 1.104 161 F CA 1.208 58.928 58.000 -0.466 0.000 1.232 161 F CB -0.620 37.982 39.000 -0.663 0.000 0.987 161 F HN 0.169 nan 8.300 nan 0.000 0.475 162 Y N -0.268 119.726 120.300 -0.509 0.000 2.457 162 Y HA 0.164 4.682 4.550 -0.054 0.000 0.292 162 Y C 2.386 178.063 175.900 -0.371 0.000 1.125 162 Y CA 0.692 58.312 58.100 -0.800 0.000 1.254 162 Y CB -1.098 36.939 38.460 -0.704 0.000 1.012 162 Y HN 0.141 nan 8.280 nan 0.000 0.555 163 A N -0.068 122.691 122.820 -0.102 0.000 2.178 163 A HA 0.063 4.351 4.320 -0.053 0.000 0.211 163 A C 1.404 178.971 177.584 -0.029 0.000 1.157 163 A CA 0.361 52.383 52.037 -0.024 0.000 0.780 163 A CB -0.757 18.242 19.000 -0.002 0.000 0.828 163 A HN 0.306 nan 8.150 nan 0.000 0.476 164 S N -0.844 114.803 115.700 -0.087 0.000 2.584 164 S HA 0.156 4.595 4.470 -0.053 0.000 0.270 164 S C 1.054 175.636 174.600 -0.030 0.000 1.346 164 S CA 0.469 58.629 58.200 -0.068 0.000 1.018 164 S CB 0.555 63.682 63.200 -0.122 0.000 0.899 164 S HN 0.288 nan 8.310 nan 0.000 0.542 165 T N 1.805 116.347 114.554 -0.021 0.000 2.746 165 T HA -0.045 4.273 4.350 -0.053 0.000 0.267 165 T C 2.368 177.054 174.700 -0.023 0.000 1.039 165 T CA 1.845 63.938 62.100 -0.012 0.000 1.142 165 T CB -1.163 67.700 68.868 -0.007 0.000 0.866 165 T HN 0.914 nan 8.240 nan 0.000 0.444 166 E N 0.786 120.964 120.200 -0.036 0.000 2.085 166 E HA -0.221 4.098 4.350 -0.053 0.000 0.194 166 E C 1.783 178.336 176.600 -0.079 0.000 0.994 166 E CA 1.626 57.998 56.400 -0.045 0.000 0.801 166 E CB -1.318 28.360 29.700 -0.036 0.000 0.743 166 E HN 0.751 nan 8.360 nan 0.000 0.453 167 Y N 1.454 121.601 120.300 -0.254 0.000 2.200 167 Y HA -0.113 4.405 4.550 -0.054 0.000 0.290 167 Y C 2.229 178.057 175.900 -0.120 0.000 1.137 167 Y CA 2.072 60.004 58.100 -0.279 0.000 1.163 167 Y CB 0.275 38.461 38.460 -0.457 0.000 0.988 167 Y HN 0.059 nan 8.280 nan 0.000 0.518 168 K N 0.740 121.124 120.400 -0.026 0.000 2.097 168 K HA -0.156 4.132 4.320 -0.053 0.000 0.206 168 K C 1.878 178.433 176.600 -0.075 0.000 1.049 168 K CA 1.479 57.744 56.287 -0.037 0.000 0.933 168 K CB -0.417 32.092 32.500 0.015 0.000 0.717 168 K HN 0.397 nan 8.250 nan 0.000 0.442 169 K N 0.626 120.982 120.400 -0.072 0.000 2.057 169 K HA -0.081 4.208 4.320 -0.053 0.000 0.207 169 K C 2.328 178.882 176.600 -0.077 0.000 1.049 169 K CA 1.146 57.399 56.287 -0.057 0.000 0.931 169 K CB -0.099 32.378 32.500 -0.038 0.000 0.714 169 K HN 0.109 nan 8.250 nan 0.000 0.440 170 R N 0.519 120.928 120.500 -0.152 0.000 2.083 170 R HA -0.102 4.206 4.340 -0.053 0.000 0.237 170 R C 2.280 178.472 176.300 -0.180 0.000 1.137 170 R CA 1.230 57.226 56.100 -0.173 0.000 0.951 170 R CB -0.345 29.770 30.300 -0.310 0.000 0.851 170 R HN 0.132 nan 8.270 nan 0.000 0.434 171 I N 1.284 121.692 120.570 -0.269 0.000 2.208 171 I HA -0.240 3.898 4.170 -0.053 0.000 0.245 171 I C 2.941 179.057 176.117 -0.001 0.000 1.097 171 I CA 2.014 63.233 61.300 -0.134 0.000 1.363 171 I CB -1.648 36.310 38.000 -0.069 0.000 1.051 171 I HN 0.348 nan 8.210 nan 0.000 0.413 172 E N 1.270 121.472 120.200 0.003 0.000 2.085 172 E HA -0.196 4.123 4.350 -0.053 0.000 0.194 172 E C 2.416 179.063 176.600 0.078 0.000 0.994 172 E CA 1.842 58.265 56.400 0.038 0.000 0.801 172 E CB -0.902 28.800 29.700 0.004 0.000 0.743 172 E HN 0.580 nan 8.360 nan 0.000 0.453 173 A N 0.327 123.190 122.820 0.073 0.000 1.933 173 A HA 0.026 4.314 4.320 -0.053 0.000 0.218 173 A C 2.518 180.237 177.584 0.225 0.000 1.175 173 A CA 1.520 53.651 52.037 0.158 0.000 0.628 173 A CB -0.370 18.711 19.000 0.135 0.000 0.814 173 A HN 0.529 nan 8.150 nan 0.000 0.444 174 I N -0.346 120.312 120.570 0.146 0.000 2.202 174 I HA -0.247 3.891 4.170 -0.053 0.000 0.242 174 I C 2.307 178.500 176.117 0.127 0.000 1.091 174 I CA 1.129 62.514 61.300 0.142 0.000 1.368 174 I CB -0.345 37.620 38.000 -0.057 0.000 1.058 174 I HN 0.279 nan 8.210 nan 0.000 0.410 175 L N -0.663 120.616 121.223 0.094 0.000 2.141 175 L HA -0.241 4.067 4.340 -0.053 0.000 0.209 175 L C 2.687 179.636 176.870 0.132 0.000 1.094 175 L CA 1.201 56.080 54.840 0.065 0.000 0.763 175 L CB -0.767 41.315 42.059 0.038 0.000 0.908 175 L HN 0.260 nan 8.230 nan 0.000 0.437 176 Y N 1.049 121.377 120.300 0.046 0.000 2.181 176 Y HA -0.272 4.247 4.550 -0.052 0.000 0.288 176 Y C 2.483 178.437 175.900 0.091 0.000 1.146 176 Y CA 1.162 59.296 58.100 0.057 0.000 1.164 176 Y CB -0.324 38.172 38.460 0.059 0.000 0.982 176 Y HN 0.096 nan 8.280 nan 0.000 0.515 177 A N -0.264 122.634 122.820 0.130 0.000 1.898 177 A HA -0.145 4.143 4.320 -0.053 0.000 0.216 177 A C 2.178 179.821 177.584 0.099 0.000 1.181 177 A CA 1.552 53.670 52.037 0.135 0.000 0.620 177 A CB -1.190 18.060 19.000 0.416 0.000 0.819 177 A HN 0.498 nan 8.150 nan 0.000 0.442 178 L N 0.105 121.369 121.223 0.068 0.000 2.131 178 L HA -0.146 4.163 4.340 -0.053 0.000 0.210 178 L C 1.216 178.063 176.870 -0.037 0.000 1.092 178 L CA 2.169 57.004 54.840 -0.007 0.000 0.759 178 L CB -0.546 41.487 42.059 -0.044 0.000 0.903 178 L HN 0.304 nan 8.230 nan 0.000 0.435 179 D N -0.414 119.965 120.400 -0.035 0.000 2.350 179 D HA -0.124 4.485 4.640 -0.053 0.000 0.216 179 D C 1.806 178.072 176.300 -0.056 0.000 0.968 179 D CA 0.578 54.550 54.000 -0.047 0.000 0.894 179 D CB 0.065 40.854 40.800 -0.017 0.000 0.909 179 D HN 0.448 nan 8.370 nan 0.000 0.520 180 E N 0.105 120.268 120.200 -0.062 0.000 2.427 180 E HA 0.009 4.328 4.350 -0.053 0.000 0.196 180 E C 0.474 177.064 176.600 -0.017 0.000 1.028 180 E CA 0.083 56.455 56.400 -0.047 0.000 0.864 180 E CB 0.496 30.169 29.700 -0.044 0.000 0.813 180 E HN 0.117 nan 8.360 nan 0.000 0.514 181 V N 1.631 121.533 119.914 -0.019 0.000 2.498 181 V HA 0.097 4.186 4.120 -0.053 0.000 0.279 181 V C 0.505 176.576 176.094 -0.038 0.000 1.048 181 V CA -0.476 61.812 62.300 -0.020 0.000 0.967 181 V CB 1.586 33.387 31.823 -0.037 0.000 0.988 181 V HN -0.035 nan 8.190 nan 0.000 0.473 182 S N 5.947 121.629 115.700 -0.029 0.000 2.422 182 S HA 0.347 4.785 4.470 -0.053 0.000 0.283 182 S C -0.137 174.434 174.600 -0.048 0.000 1.163 182 S CA -0.776 57.402 58.200 -0.037 0.000 1.054 182 S CB -0.364 62.822 63.200 -0.023 0.000 0.967 182 S HN 0.436 nan 8.310 nan 0.000 0.499 183 I N 5.901 126.430 120.570 -0.069 0.000 2.533 183 I HA 0.183 4.321 4.170 -0.053 0.000 0.284 183 I C 1.259 177.336 176.117 -0.066 0.000 1.109 183 I CA 0.231 61.480 61.300 -0.086 0.000 1.412 183 I CB 0.136 38.058 38.000 -0.130 0.000 1.396 183 I HN 0.705 nan 8.210 nan 0.000 0.543 184 T N 1.192 115.713 114.554 -0.055 0.000 2.927 184 T HA 0.558 4.876 4.350 -0.053 0.000 0.286 184 T C 1.098 175.776 174.700 -0.036 0.000 1.040 184 T CA -0.060 62.018 62.100 -0.037 0.000 1.010 184 T CB 1.572 70.429 68.868 -0.019 0.000 1.177 184 T HN 0.573 nan 8.240 nan 0.000 0.546 185 E N 0.609 120.797 120.200 -0.021 0.000 2.085 185 E HA -0.179 4.140 4.350 -0.053 0.000 0.194 185 E C 1.598 178.197 176.600 -0.000 0.000 0.994 185 E CA 1.957 58.349 56.400 -0.013 0.000 0.801 185 E CB -1.376 28.321 29.700 -0.004 0.000 0.743 185 E HN 0.814 nan 8.360 nan 0.000 0.453 186 D N 0.207 120.612 120.400 0.008 0.000 2.123 186 D HA -0.093 4.515 4.640 -0.053 0.000 0.196 186 D C 2.076 178.378 176.300 0.002 0.000 0.992 186 D CA 1.090 55.103 54.000 0.023 0.000 0.833 186 D CB -0.241 40.583 40.800 0.038 0.000 0.954 186 D HN 0.452 nan 8.370 nan 0.000 0.455 187 L N 0.003 121.213 121.223 -0.021 0.000 2.056 187 L HA -0.126 4.182 4.340 -0.053 0.000 0.207 187 L C 2.361 179.221 176.870 -0.017 0.000 1.078 187 L CA 0.323 55.137 54.840 -0.045 0.000 0.749 187 L CB -0.331 41.691 42.059 -0.062 0.000 0.901 187 L HN 0.082 nan 8.230 nan 0.000 0.433 188 L N 0.412 121.618 121.223 -0.027 0.000 2.042 188 L HA -0.216 4.092 4.340 -0.053 0.000 0.210 188 L C 2.241 179.155 176.870 0.074 0.000 1.076 188 L CA 1.819 56.653 54.840 -0.010 0.000 0.749 188 L CB -0.849 41.184 42.059 -0.043 0.000 0.893 188 L HN 0.244 nan 8.230 nan 0.000 0.432 189 N N -0.047 118.681 118.700 0.047 0.000 2.149 189 N HA -0.170 4.538 4.740 -0.053 0.000 0.188 189 N C 1.934 177.490 175.510 0.077 0.000 1.019 189 N CA 1.942 55.027 53.050 0.058 0.000 0.857 189 N CB -0.339 38.177 38.487 0.049 0.000 0.997 189 N HN 0.460 nan 8.380 nan 0.000 0.426 190 I N -0.229 120.373 120.570 0.053 0.000 2.179 190 I HA -0.251 3.887 4.170 -0.053 0.000 0.242 190 I C 2.040 178.237 176.117 0.134 0.000 1.088 190 I CA 0.856 62.175 61.300 0.032 0.000 1.357 190 I CB -0.265 37.578 38.000 -0.261 0.000 1.051 190 I HN -0.017 nan 8.210 nan 0.000 0.409 191 F N 1.586 121.525 119.950 -0.018 0.000 2.134 191 F HA -0.220 4.275 4.527 -0.054 0.000 0.299 191 F C 2.316 178.138 175.800 0.036 0.000 1.097 191 F CA 1.657 59.668 58.000 0.018 0.000 1.264 191 F CB -0.136 38.855 39.000 -0.014 0.000 1.001 191 F HN -0.102 nan 8.300 nan 0.000 0.479 192 I N 0.272 120.978 120.570 0.227 0.000 2.163 192 I HA -0.374 3.764 4.170 -0.053 0.000 0.243 192 I C 2.050 178.111 176.117 -0.093 0.000 1.085 192 I CA 1.369 62.724 61.300 0.091 0.000 1.347 192 I CB -0.634 37.410 38.000 0.074 0.000 1.044 192 I HN 0.171 nan 8.210 nan 0.000 0.408 193 N N 0.521 119.151 118.700 -0.117 0.000 2.104 193 N HA -0.148 4.560 4.740 -0.053 0.000 0.190 193 N C 2.027 177.244 175.510 -0.488 0.000 1.024 193 N CA 1.500 54.333 53.050 -0.362 0.000 0.853 193 N CB -0.401 37.934 38.487 -0.253 0.000 1.008 193 N HN 0.196 nan 8.380 nan 0.000 0.424 194 S N 0.170 115.777 115.700 -0.155 0.000 2.368 194 S HA -0.061 4.377 4.470 -0.053 0.000 0.225 194 S C 2.209 176.558 174.600 -0.419 0.000 1.030 194 S CA 0.777 58.898 58.200 -0.131 0.000 0.999 194 S CB -0.255 62.998 63.200 0.088 0.000 0.844 194 S HN 0.098 nan 8.310 nan 0.000 0.459 195 V N 1.994 121.673 119.914 -0.393 0.000 2.343 195 V HA -0.192 3.896 4.120 -0.053 0.000 0.247 195 V C 2.436 178.291 176.094 -0.398 0.000 1.051 195 V CA 1.668 63.723 62.300 -0.408 0.000 1.036 195 V CB -0.632 31.129 31.823 -0.102 0.000 0.654 195 V HN 0.390 nan 8.190 nan 0.000 0.451 196 R N -0.901 119.370 120.500 -0.382 0.000 2.091 196 R HA -0.156 4.152 4.340 -0.053 0.000 0.238 196 R C 2.231 178.251 176.300 -0.466 0.000 1.136 196 R CA 1.774 57.634 56.100 -0.400 0.000 0.959 196 R CB -0.457 29.555 30.300 -0.480 0.000 0.856 196 R HN 0.441 nan 8.270 nan 0.000 0.437 197 F N 1.275 120.900 119.950 -0.542 0.000 2.186 197 F HA -0.109 4.389 4.527 -0.048 0.000 0.299 197 F C 2.471 177.896 175.800 -0.626 0.000 1.090 197 F CA 0.969 58.555 58.000 -0.689 0.000 1.307 197 F CB -0.315 37.889 39.000 -1.327 0.000 1.019 197 F HN -0.068 nan 8.300 nan 0.000 0.489 198 E N 0.428 120.285 120.200 -0.570 0.000 2.051 198 E HA -0.176 4.142 4.350 -0.053 0.000 0.192 198 E C 2.496 178.875 176.600 -0.368 0.000 0.991 198 E CA 1.189 57.224 56.400 -0.608 0.000 0.799 198 E CB -0.580 28.381 29.700 -1.230 0.000 0.748 198 E HN 0.399 nan 8.360 nan 0.000 0.449 199 I N 0.726 121.165 120.570 -0.218 0.000 2.163 199 I HA -0.209 3.930 4.170 -0.053 0.000 0.243 199 I C 2.533 178.676 176.117 0.044 0.000 1.085 199 I CA 1.434 62.764 61.300 0.050 0.000 1.347 199 I CB -0.585 37.470 38.000 0.091 0.000 1.044 199 I HN 0.121 nan 8.210 nan 0.000 0.408 200 G N 0.137 108.935 108.800 -0.004 0.000 2.432 200 G HA2 -0.289 3.639 3.960 -0.053 0.000 0.219 200 G HA3 -0.289 3.639 3.960 -0.053 0.000 0.219 200 G C 1.629 176.558 174.900 0.049 0.000 1.135 200 G CA 0.377 45.502 45.100 0.040 0.000 0.767 200 G HN 0.284 nan 8.290 nan 0.000 0.550 201 F N 0.071 119.939 119.950 -0.138 0.000 2.102 201 F HA -0.010 4.484 4.527 -0.056 0.000 0.298 201 F C 2.347 178.053 175.800 -0.157 0.000 1.105 201 F CA 1.379 59.281 58.000 -0.162 0.000 1.239 201 F CB 0.025 38.829 39.000 -0.327 0.000 0.991 201 F HN 0.132 nan 8.300 nan 0.000 0.474 202 W N 0.756 121.992 121.300 -0.106 0.000 2.436 202 W HA -0.113 4.519 4.660 -0.046 0.000 0.284 202 W C 2.171 178.562 176.519 -0.214 0.000 1.225 202 W CA 0.942 58.017 57.345 -0.451 0.000 1.271 202 W CB -1.219 27.703 29.460 -0.895 0.000 1.114 202 W HN 0.074 nan 8.180 nan 0.000 0.559 203 D N 0.178 120.648 120.400 0.117 0.000 2.104 203 D HA -0.153 4.455 4.640 -0.053 0.000 0.194 203 D C 2.272 178.642 176.300 0.116 0.000 0.994 203 D CA 2.139 56.266 54.000 0.212 0.000 0.830 203 D CB -0.844 40.066 40.800 0.183 0.000 0.959 203 D HN 0.012 nan 8.370 nan 0.000 0.452 204 A N 0.517 123.368 122.820 0.052 0.000 1.933 204 A HA -0.157 4.131 4.320 -0.053 0.000 0.218 204 A C 2.457 180.037 177.584 -0.006 0.000 1.175 204 A CA 1.846 53.893 52.037 0.015 0.000 0.628 204 A CB -0.485 18.502 19.000 -0.023 0.000 0.814 204 A HN 0.157 nan 8.150 nan 0.000 0.444 205 S N -0.206 115.543 115.700 0.082 0.000 2.355 205 S HA -0.050 4.389 4.470 -0.053 0.000 0.222 205 S C 1.825 176.477 174.600 0.086 0.000 1.031 205 S CA 1.310 59.615 58.200 0.176 0.000 0.993 205 S CB -0.433 63.015 63.200 0.414 0.000 0.859 205 S HN 0.524 nan 8.310 nan 0.000 0.453 206 L N 0.932 122.280 121.223 0.208 0.000 2.079 206 L HA -0.101 4.207 4.340 -0.053 0.000 0.210 206 L C 2.474 179.350 176.870 0.010 0.000 1.081 206 L CA 1.300 56.229 54.840 0.148 0.000 0.752 206 L CB -0.407 41.775 42.059 0.205 0.000 0.896 206 L HN 0.229 nan 8.230 nan 0.000 0.433 207 R N 0.030 120.514 120.500 -0.027 0.000 2.275 207 R HA 0.020 4.329 4.340 -0.053 0.000 0.199 207 R C 0.093 176.282 176.300 -0.186 0.000 0.989 207 R CA -0.054 56.005 56.100 -0.069 0.000 1.016 207 R CB 0.060 30.344 30.300 -0.027 0.000 0.918 207 R HN 0.171 nan 8.270 nan 0.000 0.473 208 K N 2.368 122.511 120.400 -0.428 0.000 3.419 208 K HA -0.142 4.146 4.320 -0.053 0.000 0.272 208 K C -1.009 175.345 176.600 -0.409 0.000 0.973 208 K CA 0.512 56.256 56.287 -0.905 0.000 0.749 208 K CB -1.077 31.058 32.500 -0.607 0.000 1.403 208 K HN 0.253 nan 8.250 nan 0.000 0.456 209 D N 0.961 121.251 120.400 -0.183 0.000 2.390 209 D HA 0.055 4.663 4.640 -0.053 0.000 0.236 209 D C -2.151 174.263 176.300 0.190 0.000 1.189 209 D CA -1.232 52.805 54.000 0.061 0.000 0.887 209 D CB 0.298 41.164 40.800 0.109 0.000 1.198 209 D HN 0.057 nan 8.370 nan 0.000 0.444 210 P HA 0.018 nan 4.420 nan 0.000 0.261 210 P C -0.072 177.347 177.300 0.199 0.000 1.183 210 P CA 0.185 63.376 63.100 0.151 0.000 0.761 210 P CB 0.136 31.901 31.700 0.108 0.000 0.785 211 T N -0.716 113.936 114.554 0.164 0.000 3.379 211 T HA 0.270 4.588 4.350 -0.053 0.000 0.274 211 T C 0.741 175.491 174.700 0.083 0.000 1.555 211 T CA -0.449 61.731 62.100 0.134 0.000 1.297 211 T CB -0.824 68.075 68.868 0.052 0.000 1.132 211 T HN 0.211 nan 8.240 nan 0.000 0.722 212 V N -2.484 117.470 119.914 0.067 0.000 3.578 212 V HA 0.473 4.561 4.120 -0.053 0.000 0.290 212 V C 0.257 176.216 176.094 -0.226 0.000 1.376 212 V CA -0.420 61.816 62.300 -0.107 0.000 1.083 212 V CB -1.255 30.435 31.823 -0.222 0.000 0.911 212 V HN 0.522 nan 8.190 nan 0.000 0.433 213 Y N 0.000 120.309 120.300 0.015 0.000 2.660 213 Y HA 0.000 4.518 4.550 -0.053 0.000 0.201 213 Y CA 0.000 58.052 58.100 -0.080 0.000 1.940 213 Y CB 0.000 38.333 38.460 -0.211 0.000 1.050 213 Y HN 0.000 nan 8.280 nan 0.000 0.758