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 1uhh_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTSDFDNPRW IGRHKHXFNF LDVNHNGKIS LDEXVYKASD IVINNLGATP DATA SEQUENCE EQAKRHKDAV EAFFGGAGXK YGVETDWPAY IEGWKKLATD ELEKYAKNEP DATA SEQUENCE TLIRIWGDAL FDIVDKDQNG AITLDEWKAY TKAAGIIQSS EDCEETFRVC DATA SEQUENCE DIDESGQLDV DEXTRQHLGF WYTXDPACEK LYGGAVP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.871 54.840 0.051 0.000 0.813 3 L CB 0.000 42.105 42.059 0.077 0.000 0.961 4 T N -1.591 112.942 114.554 -0.035 0.000 2.888 4 T HA 0.744 5.093 4.350 -0.002 0.000 0.284 4 T C 0.433 175.027 174.700 -0.178 0.000 1.017 4 T CA 0.007 62.044 62.100 -0.105 0.000 1.022 4 T CB 1.861 70.665 68.868 -0.106 0.000 1.013 4 T HN 0.249 nan 8.240 nan 0.000 0.465 5 S N 0.541 116.034 115.700 -0.346 0.000 2.655 5 S HA 0.486 4.955 4.470 -0.002 0.000 0.265 5 S C -0.393 173.828 174.600 -0.630 0.000 1.240 5 S CA -0.508 57.315 58.200 -0.629 0.000 0.986 5 S CB 0.640 63.078 63.200 -1.271 0.000 0.985 5 S HN 0.806 nan 8.310 nan 0.000 0.562 6 D N -0.901 119.046 120.400 -0.754 0.000 3.256 6 D HA 0.298 4.937 4.640 -0.002 0.000 0.332 6 D C -0.030 176.083 176.300 -0.313 0.000 1.327 6 D CA -0.433 53.333 54.000 -0.390 0.000 0.735 6 D CB -0.684 40.013 40.800 -0.171 0.000 1.280 6 D HN 0.509 nan 8.370 nan 0.000 0.572 7 F N -0.195 119.500 119.950 -0.425 0.000 2.269 7 F HA -0.073 4.453 4.527 -0.002 0.000 0.301 7 F C 1.584 177.382 175.800 -0.003 0.000 1.082 7 F CA 0.452 58.200 58.000 -0.419 0.000 1.360 7 F CB 0.373 39.147 39.000 -0.376 0.000 1.041 7 F HN 0.029 nan 8.300 nan 0.000 0.512 8 D N -0.267 120.234 120.400 0.169 0.000 2.340 8 D HA -0.050 4.589 4.640 -0.002 0.000 0.220 8 D C 0.290 176.697 176.300 0.178 0.000 1.039 8 D CA 0.239 54.342 54.000 0.172 0.000 0.866 8 D CB -0.480 40.382 40.800 0.103 0.000 0.913 8 D HN 0.046 nan 8.370 nan 0.000 0.523 9 N N 2.229 121.049 118.700 0.200 0.000 2.431 9 N HA -0.000 4.739 4.740 -0.002 0.000 0.265 9 N C -1.555 174.110 175.510 0.259 0.000 1.184 9 N CA -1.381 51.788 53.050 0.198 0.000 0.943 9 N CB 1.620 40.220 38.487 0.189 0.000 1.080 9 N HN -0.087 nan 8.380 nan 0.000 0.477 10 P HA -0.129 nan 4.420 nan 0.000 0.219 10 P C 0.767 178.166 177.300 0.164 0.000 1.146 10 P CA 1.180 64.386 63.100 0.176 0.000 0.808 10 P CB 0.373 32.144 31.700 0.119 0.000 0.779 11 R N -1.905 118.686 120.500 0.152 0.000 2.148 11 R HA -0.099 4.240 4.340 -0.002 0.000 0.223 11 R C 2.260 178.642 176.300 0.136 0.000 1.088 11 R CA 1.131 57.295 56.100 0.107 0.000 0.985 11 R CB -0.771 29.575 30.300 0.077 0.000 0.880 11 R HN 0.289 nan 8.270 nan 0.000 0.451 12 W N 1.640 122.988 121.300 0.081 0.000 2.407 12 W HA -0.038 4.621 4.660 -0.002 0.000 0.305 12 W C 1.705 178.360 176.519 0.227 0.000 1.196 12 W CA 1.036 58.467 57.345 0.144 0.000 1.311 12 W CB -0.228 29.369 29.460 0.229 0.000 1.135 12 W HN -0.138 nan 8.180 nan 0.000 0.514 13 I N 0.588 121.365 120.570 0.344 0.000 2.226 13 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 13 I C 2.594 178.799 176.117 0.146 0.000 1.100 13 I CA 1.707 63.156 61.300 0.250 0.000 1.374 13 I CB -1.193 37.033 38.000 0.376 0.000 1.057 13 I HN 0.184 nan 8.210 nan 0.000 0.413 14 G N 0.220 109.068 108.800 0.079 0.000 2.421 14 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 14 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 14 G C 1.762 176.638 174.900 -0.039 0.000 1.143 14 G CA 0.401 45.508 45.100 0.011 0.000 0.784 14 G HN 0.267 nan 8.290 nan 0.000 0.541 15 R N -0.470 119.945 120.500 -0.142 0.000 2.066 15 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 15 R C 2.307 178.447 176.300 -0.267 0.000 1.131 15 R CA 1.288 57.231 56.100 -0.262 0.000 0.955 15 R CB -0.351 29.656 30.300 -0.489 0.000 0.851 15 R HN 0.392 nan 8.270 nan 0.000 0.432 16 H N -0.187 118.753 119.070 -0.218 0.000 2.462 16 H HA -0.055 4.500 4.556 -0.001 0.000 0.292 16 H C 1.818 177.265 175.328 0.198 0.000 1.049 16 H CA 1.182 57.136 56.048 -0.156 0.000 1.334 16 H CB 0.148 29.566 29.762 -0.572 0.000 1.404 16 H HN 0.219 nan 8.280 nan 0.000 0.544 17 K N 0.351 120.843 120.400 0.153 0.000 2.103 17 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 17 K C 1.018 177.596 176.600 -0.036 0.000 1.052 17 K CA 0.322 56.462 56.287 -0.246 0.000 0.945 17 K CB 0.086 32.155 32.500 -0.719 0.000 0.722 17 K HN 0.243 nan 8.250 nan 0.000 0.443 21 N N 1.147 119.872 118.700 0.041 0.000 2.188 21 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 21 N C 1.673 177.114 175.510 -0.116 0.000 1.018 21 N CA 1.876 54.888 53.050 -0.062 0.000 0.858 21 N CB -0.668 37.782 38.487 -0.061 0.000 0.989 21 N HN 0.481 nan 8.380 nan 0.000 0.426 22 F N 1.679 121.492 119.950 -0.229 0.000 2.146 22 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 22 F C 1.925 177.641 175.800 -0.139 0.000 1.096 22 F CA 0.933 58.822 58.000 -0.185 0.000 1.275 22 F CB -0.415 38.492 39.000 -0.156 0.000 1.008 22 F HN -0.101 nan 8.300 nan 0.000 0.480 23 L N -0.045 120.950 121.223 -0.380 0.000 2.275 23 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 23 L C 0.559 177.147 176.870 -0.471 0.000 1.119 23 L CA 1.072 55.621 54.840 -0.485 0.000 0.790 23 L CB -0.687 41.214 42.059 -0.263 0.000 0.919 23 L HN 0.075 nan 8.230 nan 0.000 0.443 24 D N -0.138 119.976 120.400 -0.475 0.000 2.741 24 D HA 0.023 4.662 4.640 -0.002 0.000 0.233 24 D C 1.172 177.313 176.300 -0.265 0.000 1.160 24 D CA 0.027 53.774 54.000 -0.422 0.000 1.003 24 D CB 0.666 41.138 40.800 -0.547 0.000 1.064 24 D HN -0.127 nan 8.370 nan 0.000 0.503 25 V N 3.195 122.946 119.914 -0.271 0.000 2.392 25 V HA -0.195 3.924 4.120 -0.002 0.000 0.249 25 V C 1.146 177.166 176.094 -0.123 0.000 1.059 25 V CA 1.822 63.993 62.300 -0.215 0.000 1.051 25 V CB -0.346 31.342 31.823 -0.225 0.000 0.658 25 V HN 0.450 nan 8.190 nan 0.000 0.455 26 N N -0.955 117.680 118.700 -0.109 0.000 2.268 26 N HA 0.079 4.818 4.740 -0.002 0.000 0.204 26 N C 0.151 175.666 175.510 0.007 0.000 1.124 26 N CA 0.376 53.392 53.050 -0.057 0.000 0.838 26 N CB 0.028 38.471 38.487 -0.074 0.000 0.994 26 N HN 0.637 nan 8.380 nan 0.000 0.489 27 H N 0.293 119.289 119.070 -0.122 0.000 2.692 27 H HA -0.154 4.402 4.556 -0.001 0.000 0.316 27 H C 0.117 175.405 175.328 -0.066 0.000 1.176 27 H CA 0.085 56.078 56.048 -0.092 0.000 1.142 27 H CB -1.569 28.155 29.762 -0.063 0.000 1.475 27 H HN 0.333 nan 8.280 nan 0.000 0.423 28 N N 0.555 119.127 118.700 -0.212 0.000 2.457 28 N HA 0.048 4.787 4.740 -0.002 0.000 0.180 28 N C 1.908 177.286 175.510 -0.220 0.000 1.050 28 N CA 1.213 54.136 53.050 -0.211 0.000 0.906 28 N CB 0.078 38.483 38.487 -0.136 0.000 0.968 28 N HN 0.760 nan 8.380 nan 0.000 0.445 29 G N 1.105 109.785 108.800 -0.199 0.000 2.159 29 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.256 29 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.256 29 G C -0.102 174.919 174.900 0.201 0.000 0.977 29 G CA 0.698 45.809 45.100 0.018 0.000 0.652 29 G HN 0.562 nan 8.290 nan 0.000 0.531 30 K N -0.704 119.725 120.400 0.047 0.000 2.587 30 K HA 0.725 5.044 4.320 -0.002 0.000 0.276 30 K C -0.635 175.901 176.600 -0.107 0.000 0.956 30 K CA -0.941 55.399 56.287 0.089 0.000 0.857 30 K CB 1.858 34.406 32.500 0.079 0.000 1.431 30 K HN 0.827 nan 8.250 nan 0.000 0.420 31 I N -1.494 119.022 120.570 -0.090 0.000 2.769 31 I HA 0.571 4.740 4.170 -0.002 0.000 0.298 31 I C -0.560 175.513 176.117 -0.073 0.000 1.128 31 I CA -0.827 60.374 61.300 -0.166 0.000 1.031 31 I CB 2.392 40.198 38.000 -0.323 0.000 1.235 31 I HN 0.816 nan 8.210 nan 0.000 0.423 32 S N 3.815 119.460 115.700 -0.091 0.000 2.621 32 S HA 0.472 4.941 4.470 -0.002 0.000 0.302 32 S C 0.467 175.007 174.600 -0.099 0.000 1.093 32 S CA -0.794 57.370 58.200 -0.059 0.000 1.017 32 S CB 2.185 65.371 63.200 -0.024 0.000 1.077 32 S HN 0.792 nan 8.310 nan 0.000 0.517 33 L N 1.347 122.501 121.223 -0.114 0.000 2.131 33 L HA -0.023 4.316 4.340 -0.002 0.000 0.210 33 L C 1.428 178.273 176.870 -0.042 0.000 1.092 33 L CA 2.056 56.777 54.840 -0.197 0.000 0.759 33 L CB -1.333 40.457 42.059 -0.448 0.000 0.903 33 L HN 0.856 nan 8.230 nan 0.000 0.435 34 D N -0.696 119.774 120.400 0.115 0.000 2.123 34 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 34 D C 0.975 177.354 176.300 0.131 0.000 0.992 34 D CA 1.187 55.327 54.000 0.233 0.000 0.833 34 D CB -0.087 40.817 40.800 0.172 0.000 0.954 34 D HN 0.528 nan 8.370 nan 0.000 0.455 38 Y N 2.372 122.708 120.300 0.061 0.000 2.070 38 Y HA -0.091 4.458 4.550 -0.002 0.000 0.280 38 Y C 2.684 178.620 175.900 0.061 0.000 1.148 38 Y CA 3.145 61.275 58.100 0.049 0.000 1.125 38 Y CB -0.013 38.458 38.460 0.019 0.000 0.975 38 Y HN 0.355 nan 8.280 nan 0.000 0.492 39 K N 0.050 120.600 120.400 0.250 0.000 2.032 39 K HA -0.250 4.069 4.320 -0.002 0.000 0.209 39 K C 2.197 178.899 176.600 0.172 0.000 1.048 39 K CA 1.411 57.811 56.287 0.188 0.000 0.927 39 K CB -0.469 32.105 32.500 0.123 0.000 0.712 39 K HN 0.410 nan 8.250 nan 0.000 0.441 40 A N 0.536 123.480 122.820 0.208 0.000 1.883 40 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 40 A C 2.183 179.943 177.584 0.293 0.000 1.186 40 A CA 2.172 54.414 52.037 0.341 0.000 0.624 40 A CB -0.597 18.592 19.000 0.315 0.000 0.822 40 A HN 0.388 nan 8.150 nan 0.000 0.444 41 S N -0.474 115.309 115.700 0.138 0.000 2.406 41 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 41 S C 1.765 176.343 174.600 -0.037 0.000 1.020 41 S CA 1.073 59.305 58.200 0.054 0.000 0.965 41 S CB -0.344 62.841 63.200 -0.025 0.000 0.798 41 S HN 0.686 nan 8.310 nan 0.000 0.488 42 D N 1.798 122.132 120.400 -0.111 0.000 2.104 42 D HA -0.083 4.556 4.640 -0.002 0.000 0.194 42 D C 1.714 178.022 176.300 0.014 0.000 0.994 42 D CA 1.082 55.027 54.000 -0.091 0.000 0.830 42 D CB -0.309 40.454 40.800 -0.061 0.000 0.959 42 D HN 0.341 nan 8.370 nan 0.000 0.452 43 I N 0.266 120.879 120.570 0.072 0.000 2.099 43 I HA -0.273 3.896 4.170 -0.002 0.000 0.239 43 I C 2.615 178.777 176.117 0.076 0.000 1.066 43 I CA 1.560 62.918 61.300 0.096 0.000 1.324 43 I CB -0.447 37.659 38.000 0.178 0.000 1.037 43 I HN 0.052 nan 8.210 nan 0.000 0.401 44 V N -1.109 118.839 119.914 0.057 0.000 2.453 44 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 44 V C 2.150 178.247 176.094 0.005 0.000 1.048 44 V CA 1.357 63.655 62.300 -0.004 0.000 1.049 44 V CB -0.656 31.066 31.823 -0.167 0.000 0.672 44 V HN 0.331 nan 8.190 nan 0.000 0.457 45 I N 0.994 121.567 120.570 0.006 0.000 2.235 45 I HA -0.064 4.105 4.170 -0.002 0.000 0.241 45 I C 2.379 178.499 176.117 0.005 0.000 1.085 45 I CA 1.565 62.866 61.300 0.002 0.000 1.378 45 I CB -0.443 37.550 38.000 -0.012 0.000 1.076 45 I HN 0.314 nan 8.210 nan 0.000 0.415 46 N N 0.616 119.318 118.700 0.005 0.000 2.415 46 N HA -0.018 4.721 4.740 -0.002 0.000 0.176 46 N C 1.064 176.584 175.510 0.017 0.000 1.042 46 N CA 0.878 53.934 53.050 0.010 0.000 0.902 46 N CB -0.110 38.383 38.487 0.010 0.000 0.986 46 N HN 0.496 nan 8.380 nan 0.000 0.447 47 N N -0.543 118.170 118.700 0.023 0.000 2.460 47 N HA 0.248 4.987 4.740 -0.002 0.000 0.193 47 N C 0.706 176.233 175.510 0.028 0.000 1.080 47 N CA 0.069 53.133 53.050 0.024 0.000 0.869 47 N CB 0.871 39.374 38.487 0.026 0.000 1.201 47 N HN -0.022 nan 8.380 nan 0.000 0.457 48 L N -0.113 121.131 121.223 0.035 0.000 2.959 48 L HA 0.419 4.758 4.340 -0.002 0.000 0.259 48 L C 0.652 177.537 176.870 0.025 0.000 1.185 48 L CA -0.171 54.693 54.840 0.039 0.000 0.998 48 L CB 0.630 42.728 42.059 0.066 0.000 1.337 48 L HN 0.182 nan 8.230 nan 0.000 0.555 49 G N 1.039 109.851 108.800 0.019 0.000 2.160 49 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.251 49 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.251 49 G C 0.463 175.373 174.900 0.017 0.000 1.008 49 G CA 0.164 45.274 45.100 0.016 0.000 0.724 49 G HN 0.511 nan 8.290 nan 0.000 0.514 50 A N 0.541 123.370 122.820 0.015 0.000 2.511 50 A HA 0.619 4.938 4.320 -0.002 0.000 0.242 50 A C 1.296 178.893 177.584 0.022 0.000 1.069 50 A CA 1.157 53.205 52.037 0.018 0.000 0.763 50 A CB 0.087 19.093 19.000 0.010 0.000 1.001 50 A HN 1.977 nan 8.150 nan 0.000 0.498 51 T N 0.898 115.469 114.554 0.028 0.000 2.795 51 T HA 0.256 4.605 4.350 -0.002 0.000 0.314 51 T C -1.679 173.040 174.700 0.032 0.000 1.069 51 T CA -0.572 61.545 62.100 0.029 0.000 1.071 51 T CB 0.177 69.064 68.868 0.031 0.000 0.988 51 T HN 0.375 nan 8.240 nan 0.000 0.543 52 P HA -0.046 nan 4.420 nan 0.000 0.215 52 P C 1.329 178.654 177.300 0.040 0.000 1.153 52 P CA 1.068 64.186 63.100 0.030 0.000 0.853 52 P CB 0.030 31.744 31.700 0.023 0.000 0.788 53 E N -0.466 119.759 120.200 0.041 0.000 2.072 53 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 53 E C 2.191 178.831 176.600 0.066 0.000 0.985 53 E CA 1.136 57.565 56.400 0.049 0.000 0.801 53 E CB -0.783 28.944 29.700 0.043 0.000 0.750 53 E HN 0.361 nan 8.360 nan 0.000 0.452 54 Q N 0.026 119.867 119.800 0.067 0.000 2.084 54 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 54 Q C 2.250 178.321 176.000 0.118 0.000 0.978 54 Q CA 1.450 57.306 55.803 0.089 0.000 0.844 54 Q CB -0.251 28.529 28.738 0.071 0.000 0.898 54 Q HN 0.324 nan 8.270 nan 0.000 0.426 55 A N 1.394 124.270 122.820 0.094 0.000 1.902 55 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 55 A C 1.921 179.588 177.584 0.139 0.000 1.181 55 A CA 1.541 53.647 52.037 0.114 0.000 0.623 55 A CB -0.305 18.735 19.000 0.067 0.000 0.818 55 A HN 0.177 nan 8.150 nan 0.000 0.443 56 K N -0.870 119.588 120.400 0.096 0.000 2.097 56 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 56 K C 2.381 179.038 176.600 0.094 0.000 1.049 56 K CA 1.349 57.685 56.287 0.082 0.000 0.933 56 K CB -0.171 32.363 32.500 0.057 0.000 0.717 56 K HN 0.460 nan 8.250 nan 0.000 0.442 57 R N 0.429 120.996 120.500 0.111 0.000 2.081 57 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 57 R C 2.304 178.692 176.300 0.147 0.000 1.131 57 R CA 1.484 57.653 56.100 0.116 0.000 0.960 57 R CB -0.249 30.123 30.300 0.121 0.000 0.856 57 R HN 0.389 nan 8.270 nan 0.000 0.436 58 H N 0.693 119.820 119.070 0.096 0.000 2.389 58 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 58 H C 1.890 177.250 175.328 0.054 0.000 1.081 58 H CA 1.702 57.823 56.048 0.122 0.000 1.345 58 H CB 0.147 30.008 29.762 0.165 0.000 1.393 58 H HN 0.160 nan 8.280 nan 0.000 0.520 59 K N 0.260 120.701 120.400 0.070 0.000 2.057 59 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 59 K C 1.527 178.104 176.600 -0.038 0.000 1.050 59 K CA 1.614 57.906 56.287 0.008 0.000 0.935 59 K CB 0.093 32.639 32.500 0.075 0.000 0.715 59 K HN 0.218 nan 8.250 nan 0.000 0.439 60 D N 0.537 120.936 120.400 -0.002 0.000 2.117 60 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 60 D C 1.751 178.018 176.300 -0.054 0.000 0.987 60 D CA 1.325 55.325 54.000 0.001 0.000 0.829 60 D CB -0.158 40.658 40.800 0.026 0.000 0.961 60 D HN 0.349 nan 8.370 nan 0.000 0.460 61 A N 0.413 123.172 122.820 -0.101 0.000 1.898 61 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 61 A C 2.498 179.870 177.584 -0.353 0.000 1.181 61 A CA 1.093 53.043 52.037 -0.146 0.000 0.620 61 A CB -0.655 18.303 19.000 -0.070 0.000 0.819 61 A HN 0.146 nan 8.150 nan 0.000 0.442 62 V N 0.101 119.668 119.914 -0.578 0.000 2.358 62 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 62 V C 2.515 178.507 176.094 -0.169 0.000 1.047 62 V CA 2.206 64.110 62.300 -0.661 0.000 1.035 62 V CB -0.681 30.791 31.823 -0.584 0.000 0.658 62 V HN 0.794 nan 8.190 nan 0.000 0.452 63 E N 0.509 120.656 120.200 -0.089 0.000 2.085 63 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 63 E C 2.175 178.747 176.600 -0.048 0.000 0.994 63 E CA 1.609 57.994 56.400 -0.024 0.000 0.801 63 E CB -0.208 29.511 29.700 0.033 0.000 0.743 63 E HN 0.567 nan 8.360 nan 0.000 0.453 64 A N 0.274 123.058 122.820 -0.059 0.000 1.929 64 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 64 A C 1.936 179.468 177.584 -0.086 0.000 1.176 64 A CA 0.985 52.987 52.037 -0.058 0.000 0.628 64 A CB -0.722 18.261 19.000 -0.028 0.000 0.816 64 A HN 0.506 nan 8.150 nan 0.000 0.444 65 F N -0.394 119.386 119.950 -0.283 0.000 2.060 65 F HA -0.103 4.423 4.527 -0.002 0.000 0.295 65 F C 1.907 177.440 175.800 -0.444 0.000 1.120 65 F CA 1.823 59.586 58.000 -0.395 0.000 1.205 65 F CB -0.356 38.304 39.000 -0.566 0.000 0.986 65 F HN 0.206 nan 8.300 nan 0.000 0.470 66 F N 0.518 120.374 119.950 -0.157 0.000 2.234 66 F HA 0.014 4.540 4.527 -0.002 0.000 0.299 66 F C 2.650 178.272 175.800 -0.296 0.000 1.087 66 F CA 0.964 58.827 58.000 -0.229 0.000 1.340 66 F CB -1.178 37.799 39.000 -0.039 0.000 1.031 66 F HN 0.096 nan 8.300 nan 0.000 0.500 67 G N -0.006 108.736 108.800 -0.097 0.000 2.442 67 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 67 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 67 G C 1.988 176.757 174.900 -0.219 0.000 1.141 67 G CA 0.882 45.889 45.100 -0.154 0.000 0.763 67 G HN 0.488 nan 8.290 nan 0.000 0.554 68 G N 0.512 109.125 108.800 -0.312 0.000 2.471 68 G HA2 0.167 4.126 3.960 -0.002 0.000 0.219 68 G HA3 0.167 4.126 3.960 -0.002 0.000 0.219 68 G C 1.546 176.161 174.900 -0.475 0.000 1.125 68 G CA 1.128 46.003 45.100 -0.375 0.000 0.775 68 G HN 0.677 nan 8.290 nan 0.000 0.548 69 A N -0.291 122.186 122.820 -0.572 0.000 2.337 69 A HA 0.591 4.910 4.320 -0.002 0.000 0.227 69 A C 1.320 178.698 177.584 -0.344 0.000 1.259 69 A CA 1.020 52.687 52.037 -0.616 0.000 0.870 69 A CB -0.584 17.840 19.000 -0.959 0.000 0.927 69 A HN 1.678 nan 8.150 nan 0.000 0.497 73 Y N 0.490 120.790 120.300 -0.000 0.000 2.610 73 Y HA 0.124 4.673 4.550 -0.002 0.000 0.332 73 Y C 1.674 177.572 175.900 -0.004 0.000 1.201 73 Y CA 1.853 59.952 58.100 -0.002 0.000 1.465 73 Y CB 0.678 39.139 38.460 0.001 0.000 1.283 73 Y HN 0.954 nan 8.280 nan 0.000 0.563 74 G N 1.438 110.333 108.800 0.158 0.000 2.179 74 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 74 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 74 G C -0.541 174.385 174.900 0.044 0.000 0.977 74 G CA 0.080 45.228 45.100 0.080 0.000 0.641 74 G HN 0.544 nan 8.290 nan 0.000 0.533 75 V N 0.967 120.901 119.914 0.034 0.000 2.555 75 V HA 0.584 4.703 4.120 -0.002 0.000 0.302 75 V C -0.318 175.785 176.094 0.015 0.000 1.038 75 V CA -1.187 61.124 62.300 0.018 0.000 0.887 75 V CB 1.951 33.779 31.823 0.009 0.000 0.991 75 V HN 0.238 nan 8.190 nan 0.000 0.434 76 E N 2.291 122.502 120.200 0.018 0.000 2.146 76 E HA 0.383 4.732 4.350 -0.002 0.000 0.282 76 E C -0.490 176.144 176.600 0.056 0.000 0.989 76 E CA -0.258 56.157 56.400 0.025 0.000 0.799 76 E CB 1.767 31.476 29.700 0.016 0.000 1.088 76 E HN 0.609 nan 8.360 nan 0.000 0.397 77 T N 3.509 118.120 114.554 0.095 0.000 2.743 77 T HA 0.189 4.538 4.350 -0.002 0.000 0.292 77 T C -0.022 174.835 174.700 0.261 0.000 0.972 77 T CA -0.926 61.270 62.100 0.161 0.000 0.967 77 T CB 0.645 69.642 68.868 0.216 0.000 0.926 77 T HN 0.379 nan 8.240 nan 0.000 0.459 78 D N 1.440 121.965 120.400 0.209 0.000 2.451 78 D HA 0.056 4.695 4.640 -0.002 0.000 0.259 78 D C 1.272 177.655 176.300 0.139 0.000 1.201 78 D CA -1.051 53.098 54.000 0.249 0.000 1.028 78 D CB 0.541 41.429 40.800 0.146 0.000 1.095 78 D HN 0.581 nan 8.370 nan 0.000 0.539 79 W N 0.344 121.470 121.300 -0.291 0.000 2.354 79 W HA -0.097 4.562 4.660 -0.002 0.000 0.315 79 W C -1.309 175.078 176.519 -0.220 0.000 1.206 79 W CA 1.234 58.171 57.345 -0.680 0.000 1.290 79 W CB -1.482 27.521 29.460 -0.761 0.000 1.152 79 W HN 0.299 nan 8.180 nan 0.000 0.489 80 P HA -0.185 nan 4.420 nan 0.000 0.216 80 P C 1.729 178.831 177.300 -0.330 0.000 1.153 80 P CA 3.372 66.209 63.100 -0.437 0.000 0.858 80 P CB -0.549 31.057 31.700 -0.156 0.000 0.789 81 A N -1.918 120.802 122.820 -0.166 0.000 1.969 81 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 81 A C 2.251 179.781 177.584 -0.090 0.000 1.169 81 A CA 1.226 53.203 52.037 -0.100 0.000 0.635 81 A CB -1.744 17.247 19.000 -0.015 0.000 0.810 81 A HN 0.160 nan 8.150 nan 0.000 0.445 82 Y N -0.316 119.862 120.300 -0.204 0.000 2.133 82 Y HA -0.128 4.421 4.550 -0.002 0.000 0.287 82 Y C 1.979 177.769 175.900 -0.184 0.000 1.134 82 Y CA 1.780 59.833 58.100 -0.077 0.000 1.133 82 Y CB -0.249 38.246 38.460 0.057 0.000 0.987 82 Y HN 0.254 nan 8.280 nan 0.000 0.502 83 I N 0.652 120.897 120.570 -0.543 0.000 2.394 83 I HA -0.160 4.009 4.170 -0.002 0.000 0.251 83 I C 1.838 177.746 176.117 -0.349 0.000 1.136 83 I CA 1.382 62.314 61.300 -0.613 0.000 1.425 83 I CB -0.565 36.748 38.000 -1.144 0.000 1.079 83 I HN 0.159 nan 8.210 nan 0.000 0.425 84 E N 0.453 120.457 120.200 -0.326 0.000 2.077 84 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 84 E C 2.281 178.742 176.600 -0.231 0.000 0.989 84 E CA 1.292 57.550 56.400 -0.237 0.000 0.800 84 E CB -1.098 28.486 29.700 -0.193 0.000 0.746 84 E HN 0.523 nan 8.360 nan 0.000 0.452 85 G N -0.830 107.824 108.800 -0.244 0.000 2.432 85 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 85 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 85 G C 1.315 175.988 174.900 -0.380 0.000 1.135 85 G CA 0.506 45.433 45.100 -0.289 0.000 0.767 85 G HN 0.278 nan 8.290 nan 0.000 0.550 86 W N 1.014 122.027 121.300 -0.478 0.000 2.402 86 W HA 0.132 4.791 4.660 -0.001 0.000 0.286 86 W C 2.695 179.026 176.519 -0.313 0.000 1.221 86 W CA 0.994 58.066 57.345 -0.455 0.000 1.257 86 W CB 0.241 29.304 29.460 -0.661 0.000 1.120 86 W HN 0.139 nan 8.180 nan 0.000 0.551 87 K N 0.135 120.410 120.400 -0.209 0.000 2.097 87 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 87 K C 1.793 178.201 176.600 -0.320 0.000 1.049 87 K CA 1.445 57.344 56.287 -0.648 0.000 0.933 87 K CB -0.228 31.800 32.500 -0.787 0.000 0.717 87 K HN 0.140 nan 8.250 nan 0.000 0.442 88 K N 0.668 120.917 120.400 -0.251 0.000 2.025 88 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 88 K C 2.126 178.584 176.600 -0.237 0.000 1.049 88 K CA 0.862 57.031 56.287 -0.197 0.000 0.933 88 K CB -0.239 32.142 32.500 -0.200 0.000 0.714 88 K HN -0.000 nan 8.250 nan 0.000 0.438 89 L N 1.570 122.565 121.223 -0.380 0.000 1.989 89 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 89 L C 2.282 178.896 176.870 -0.426 0.000 1.071 89 L CA 2.091 56.620 54.840 -0.518 0.000 0.749 89 L CB -0.851 40.618 42.059 -0.982 0.000 0.890 89 L HN 0.161 nan 8.230 nan 0.000 0.431 90 A N -1.653 121.017 122.820 -0.250 0.000 1.908 90 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 90 A C 2.258 179.755 177.584 -0.145 0.000 1.181 90 A CA 2.427 54.335 52.037 -0.215 0.000 0.627 90 A CB -1.314 17.948 19.000 0.436 0.000 0.818 90 A HN 0.562 nan 8.150 nan 0.000 0.445 91 T N 0.351 114.924 114.554 0.031 0.000 2.684 91 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 91 T C 1.520 176.181 174.700 -0.065 0.000 1.036 91 T CA 1.617 63.728 62.100 0.019 0.000 1.148 91 T CB -0.470 68.438 68.868 0.067 0.000 0.863 91 T HN 0.490 nan 8.240 nan 0.000 0.436 92 D N 0.915 121.247 120.400 -0.113 0.000 2.117 92 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 92 D C 2.355 178.596 176.300 -0.099 0.000 0.987 92 D CA 0.833 54.769 54.000 -0.107 0.000 0.829 92 D CB -0.234 40.485 40.800 -0.135 0.000 0.961 92 D HN 0.368 nan 8.370 nan 0.000 0.460 93 E N 0.386 120.473 120.200 -0.189 0.000 2.047 93 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 93 E C 2.517 179.119 176.600 0.004 0.000 0.987 93 E CA 0.327 56.643 56.400 -0.139 0.000 0.799 93 E CB -0.267 29.153 29.700 -0.467 0.000 0.752 93 E HN 0.345 nan 8.360 nan 0.000 0.449 94 L N 0.854 122.053 121.223 -0.039 0.000 2.141 94 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 94 L C 2.643 179.572 176.870 0.099 0.000 1.094 94 L CA 1.108 55.996 54.840 0.081 0.000 0.763 94 L CB -0.311 41.770 42.059 0.037 0.000 0.908 94 L HN 0.159 nan 8.230 nan 0.000 0.437 95 E N 0.706 120.930 120.200 0.039 0.000 2.047 95 E HA -0.240 4.109 4.350 -0.002 0.000 0.191 95 E C 2.124 178.755 176.600 0.052 0.000 0.987 95 E CA 1.178 57.598 56.400 0.033 0.000 0.799 95 E CB 0.135 29.836 29.700 0.001 0.000 0.752 95 E HN 0.380 nan 8.360 nan 0.000 0.449 96 K N -0.307 120.129 120.400 0.060 0.000 2.032 96 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 96 K C 2.200 178.865 176.600 0.108 0.000 1.048 96 K CA 1.736 58.066 56.287 0.073 0.000 0.927 96 K CB -0.456 32.093 32.500 0.081 0.000 0.712 96 K HN 0.225 nan 8.250 nan 0.000 0.441 97 Y N 1.154 121.486 120.300 0.053 0.000 2.224 97 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 97 Y C 2.136 178.064 175.900 0.047 0.000 1.146 97 Y CA 1.395 59.536 58.100 0.070 0.000 1.182 97 Y CB -0.190 38.337 38.460 0.112 0.000 0.983 97 Y HN 0.070 nan 8.280 nan 0.000 0.524 98 A N -0.480 122.405 122.820 0.107 0.000 2.066 98 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 98 A C 1.953 179.516 177.584 -0.035 0.000 1.157 98 A CA 1.267 53.325 52.037 0.036 0.000 0.670 98 A CB -0.325 18.716 19.000 0.069 0.000 0.804 98 A HN 0.450 nan 8.150 nan 0.000 0.453 99 K N -1.094 119.288 120.400 -0.031 0.000 2.374 99 K HA 0.128 4.447 4.320 -0.002 0.000 0.196 99 K C -0.101 176.461 176.600 -0.063 0.000 1.023 99 K CA 0.120 56.385 56.287 -0.037 0.000 1.103 99 K CB 0.073 32.565 32.500 -0.015 0.000 0.848 99 K HN 0.450 nan 8.250 nan 0.000 0.528 100 N N 2.055 120.683 118.700 -0.120 0.000 2.754 100 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 100 N C -1.515 173.954 175.510 -0.069 0.000 1.093 100 N CA 0.749 53.715 53.050 -0.139 0.000 0.699 100 N CB -0.641 37.779 38.487 -0.112 0.000 1.016 100 N HN 0.318 nan 8.380 nan 0.000 0.552 101 E N -0.153 120.027 120.200 -0.033 0.000 2.195 101 E HA 0.396 4.745 4.350 -0.002 0.000 0.271 101 E C -2.397 174.228 176.600 0.042 0.000 0.923 101 E CA -2.059 54.344 56.400 0.005 0.000 0.790 101 E CB 1.078 30.785 29.700 0.013 0.000 1.155 101 E HN 0.060 nan 8.360 nan 0.000 0.402 102 P HA -0.063 nan 4.420 nan 0.000 0.262 102 P C -0.466 176.906 177.300 0.119 0.000 1.182 102 P CA 0.178 63.330 63.100 0.087 0.000 0.761 102 P CB 0.315 32.056 31.700 0.069 0.000 0.795 103 T N 0.182 114.843 114.554 0.179 0.000 2.874 103 T HA 0.281 4.630 4.350 -0.002 0.000 0.281 103 T C 1.419 176.243 174.700 0.206 0.000 0.994 103 T CA -0.780 61.445 62.100 0.208 0.000 1.015 103 T CB 0.462 69.516 68.868 0.309 0.000 1.028 103 T HN 0.135 nan 8.240 nan 0.000 0.523 104 L N 0.492 121.846 121.223 0.218 0.000 2.083 104 L HA 0.015 4.354 4.340 -0.002 0.000 0.209 104 L C 2.508 179.601 176.870 0.371 0.000 1.083 104 L CA 0.812 55.805 54.840 0.255 0.000 0.752 104 L CB -0.613 41.581 42.059 0.225 0.000 0.899 104 L HN 0.616 nan 8.230 nan 0.000 0.433 105 I N 0.065 120.904 120.570 0.449 0.000 2.394 105 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 105 I C 2.636 178.892 176.117 0.231 0.000 1.136 105 I CA 1.165 62.695 61.300 0.383 0.000 1.425 105 I CB -0.271 37.986 38.000 0.427 0.000 1.079 105 I HN 0.098 nan 8.210 nan 0.000 0.425 106 R N 0.924 121.552 120.500 0.213 0.000 2.075 106 R HA -0.040 4.299 4.340 -0.002 0.000 0.232 106 R C 2.094 178.460 176.300 0.110 0.000 1.126 106 R CA 1.862 58.036 56.100 0.123 0.000 0.963 106 R CB -0.852 29.529 30.300 0.135 0.000 0.858 106 R HN 0.423 nan 8.270 nan 0.000 0.435 107 I N -0.612 120.052 120.570 0.157 0.000 2.226 107 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 107 I C 2.004 178.247 176.117 0.209 0.000 1.100 107 I CA 1.220 62.609 61.300 0.149 0.000 1.374 107 I CB -0.432 37.648 38.000 0.133 0.000 1.057 107 I HN 0.315 nan 8.210 nan 0.000 0.413 108 W N 2.078 123.379 121.300 0.001 0.000 2.355 108 W HA -0.080 4.580 4.660 -0.001 0.000 0.309 108 W C 2.375 178.895 176.519 0.000 0.000 1.206 108 W CA 1.479 58.805 57.345 -0.032 0.000 1.284 108 W CB -1.163 28.215 29.460 -0.138 0.000 1.145 108 W HN 0.091 nan 8.180 nan 0.000 0.502 109 G N 0.470 109.264 108.800 -0.010 0.000 2.476 109 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.218 109 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.218 109 G C 1.305 176.091 174.900 -0.189 0.000 1.164 109 G CA 1.495 46.433 45.100 -0.271 0.000 0.768 109 G HN 0.221 nan 8.290 nan 0.000 0.560 110 D N 0.818 121.185 120.400 -0.054 0.000 2.117 110 D HA -0.028 4.611 4.640 -0.002 0.000 0.197 110 D C 2.835 179.216 176.300 0.135 0.000 0.987 110 D CA 1.322 55.335 54.000 0.022 0.000 0.829 110 D CB -0.497 40.331 40.800 0.046 0.000 0.961 110 D HN 0.310 nan 8.370 nan 0.000 0.460 111 A N 0.403 123.340 122.820 0.195 0.000 1.930 111 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 111 A C 2.134 179.911 177.584 0.322 0.000 1.175 111 A CA 0.901 53.096 52.037 0.263 0.000 0.627 111 A CB -0.605 18.579 19.000 0.306 0.000 0.815 111 A HN 0.244 nan 8.150 nan 0.000 0.443 112 L N -1.722 119.728 121.223 0.379 0.000 2.072 112 L HA 0.023 4.362 4.340 -0.002 0.000 0.205 112 L C 2.020 179.069 176.870 0.298 0.000 1.079 112 L CA 1.757 56.776 54.840 0.299 0.000 0.752 112 L CB -0.713 41.458 42.059 0.186 0.000 0.906 112 L HN 0.307 nan 8.230 nan 0.000 0.436 113 F N 0.102 120.062 119.950 0.017 0.000 2.293 113 F HA -0.151 4.375 4.527 -0.002 0.000 0.300 113 F C 2.334 178.153 175.800 0.031 0.000 1.086 113 F CA 1.282 59.290 58.000 0.014 0.000 1.375 113 F CB -1.021 37.983 39.000 0.006 0.000 1.045 113 F HN 0.272 nan 8.300 nan 0.000 0.516 114 D N 0.092 120.630 120.400 0.229 0.000 2.178 114 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 114 D C 2.174 178.531 176.300 0.095 0.000 0.980 114 D CA 1.088 55.173 54.000 0.140 0.000 0.842 114 D CB -0.082 40.794 40.800 0.127 0.000 0.948 114 D HN 0.270 nan 8.370 nan 0.000 0.472 115 I N -0.904 119.719 120.570 0.089 0.000 2.400 115 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 115 I C 2.148 178.280 176.117 0.025 0.000 1.109 115 I CA 0.370 61.697 61.300 0.046 0.000 1.425 115 I CB 0.141 38.151 38.000 0.016 0.000 1.094 115 I HN -0.067 nan 8.210 nan 0.000 0.425 116 V N -0.290 119.629 119.914 0.008 0.000 2.649 116 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 116 V C 0.643 176.699 176.094 -0.063 0.000 1.054 116 V CA 0.927 63.208 62.300 -0.032 0.000 1.073 116 V CB -0.435 31.338 31.823 -0.083 0.000 0.699 116 V HN 0.342 nan 8.190 nan 0.000 0.463 117 D N 0.798 121.154 120.400 -0.073 0.000 2.374 117 D HA 0.037 4.676 4.640 -0.002 0.000 0.240 117 D C 1.359 177.654 176.300 -0.009 0.000 1.229 117 D CA 0.009 53.973 54.000 -0.061 0.000 0.895 117 D CB 0.854 41.631 40.800 -0.038 0.000 1.046 117 D HN 0.211 nan 8.370 nan 0.000 0.498 118 K N 2.977 123.372 120.400 -0.008 0.000 2.218 118 K HA -0.177 4.141 4.320 -0.002 0.000 0.205 118 K C 0.117 176.723 176.600 0.012 0.000 1.046 118 K CA 1.246 57.535 56.287 0.004 0.000 0.933 118 K CB 0.260 32.761 32.500 0.002 0.000 0.728 118 K HN 0.366 nan 8.250 nan 0.000 0.454 119 D N 0.640 121.047 120.400 0.012 0.000 2.339 119 D HA -0.026 4.613 4.640 -0.002 0.000 0.217 119 D C -0.183 176.134 176.300 0.029 0.000 1.050 119 D CA 0.235 54.247 54.000 0.019 0.000 0.856 119 D CB 0.306 41.116 40.800 0.016 0.000 0.922 119 D HN 0.228 nan 8.370 nan 0.000 0.518 120 Q N 0.129 119.952 119.800 0.037 0.000 2.434 120 Q HA -0.192 4.146 4.340 -0.002 0.000 0.299 120 Q C -0.241 175.795 176.000 0.060 0.000 1.286 120 Q CA 0.281 56.117 55.803 0.055 0.000 0.872 120 Q CB -1.382 27.386 28.738 0.051 0.000 1.193 120 Q HN 0.185 nan 8.270 nan 0.000 0.466 121 N N -0.775 117.963 118.700 0.063 0.000 2.291 121 N HA 0.213 4.952 4.740 -0.002 0.000 0.244 121 N C 0.633 176.194 175.510 0.085 0.000 1.216 121 N CA 0.883 53.969 53.050 0.061 0.000 0.879 121 N CB 1.342 39.854 38.487 0.042 0.000 1.167 121 N HN 0.519 nan 8.380 nan 0.000 0.515 122 G N 0.599 109.481 108.800 0.137 0.000 2.176 122 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.252 122 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.252 122 G C -0.093 174.993 174.900 0.309 0.000 1.024 122 G CA 0.327 45.560 45.100 0.221 0.000 0.755 122 G HN 0.634 nan 8.290 nan 0.000 0.507 123 A N -0.697 122.249 122.820 0.210 0.000 2.589 123 A HA 0.857 5.176 4.320 -0.002 0.000 0.296 123 A C -0.365 177.169 177.584 -0.082 0.000 1.062 123 A CA -0.247 51.854 52.037 0.107 0.000 0.686 123 A CB 1.334 20.369 19.000 0.058 0.000 1.282 123 A HN 1.763 nan 8.150 nan 0.000 0.404 124 I N -0.532 119.927 120.570 -0.184 0.000 2.646 124 I HA 0.827 4.996 4.170 -0.002 0.000 0.299 124 I C 0.320 176.471 176.117 0.057 0.000 1.036 124 I CA -0.574 60.620 61.300 -0.176 0.000 1.074 124 I CB 2.232 39.976 38.000 -0.426 0.000 1.258 124 I HN 0.706 nan 8.210 nan 0.000 0.430 125 T N 1.652 116.240 114.554 0.058 0.000 2.828 125 T HA 0.180 4.529 4.350 -0.002 0.000 0.290 125 T C 0.920 175.627 174.700 0.012 0.000 1.019 125 T CA -0.562 61.588 62.100 0.082 0.000 1.031 125 T CB 1.468 70.340 68.868 0.005 0.000 1.001 125 T HN 0.743 nan 8.240 nan 0.000 0.531 126 L N 0.617 121.640 121.223 -0.333 0.000 2.079 126 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 126 L C 1.976 178.713 176.870 -0.221 0.000 1.081 126 L CA 1.969 56.380 54.840 -0.715 0.000 0.752 126 L CB -1.037 40.472 42.059 -0.916 0.000 0.896 126 L HN 0.715 nan 8.230 nan 0.000 0.433 127 D N -0.266 120.053 120.400 -0.134 0.000 2.144 127 D HA -0.188 4.451 4.640 -0.002 0.000 0.199 127 D C 2.105 178.395 176.300 -0.017 0.000 0.984 127 D CA 1.459 55.417 54.000 -0.069 0.000 0.834 127 D CB 0.035 40.803 40.800 -0.053 0.000 0.955 127 D HN 0.556 nan 8.370 nan 0.000 0.465 128 E N -0.218 119.989 120.200 0.012 0.000 2.072 128 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 128 E C 1.996 178.685 176.600 0.148 0.000 0.985 128 E CA 0.360 56.789 56.400 0.048 0.000 0.801 128 E CB -0.140 29.565 29.700 0.008 0.000 0.750 128 E HN 0.445 nan 8.360 nan 0.000 0.452 129 W N 2.176 123.455 121.300 -0.034 0.000 2.358 129 W HA -0.224 4.435 4.660 -0.003 0.000 0.303 129 W C 1.571 178.119 176.519 0.048 0.000 1.208 129 W CA 1.161 58.534 57.345 0.048 0.000 1.274 129 W CB 0.079 29.597 29.460 0.098 0.000 1.138 129 W HN -0.025 nan 8.180 nan 0.000 0.515 130 K N 0.261 120.634 120.400 -0.045 0.000 2.032 130 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 130 K C 2.324 178.839 176.600 -0.140 0.000 1.048 130 K CA 1.762 57.951 56.287 -0.163 0.000 0.927 130 K CB -0.638 31.802 32.500 -0.101 0.000 0.712 130 K HN 0.113 nan 8.250 nan 0.000 0.441 131 A N 0.941 123.729 122.820 -0.054 0.000 1.883 131 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 131 A C 2.122 179.688 177.584 -0.031 0.000 1.186 131 A CA 1.549 53.568 52.037 -0.030 0.000 0.624 131 A CB -0.824 18.184 19.000 0.012 0.000 0.822 131 A HN 0.437 nan 8.150 nan 0.000 0.444 132 Y N 1.840 122.085 120.300 -0.091 0.000 2.114 132 Y HA -0.219 4.329 4.550 -0.002 0.000 0.284 132 Y C 2.903 178.712 175.900 -0.151 0.000 1.143 132 Y CA 2.623 60.676 58.100 -0.079 0.000 1.135 132 Y CB -0.908 37.541 38.460 -0.018 0.000 0.980 132 Y HN 0.429 nan 8.280 nan 0.000 0.499 133 T N -1.986 112.191 114.554 -0.629 0.000 2.904 133 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 133 T C 1.754 176.197 174.700 -0.429 0.000 1.059 133 T CA 1.456 63.131 62.100 -0.708 0.000 1.137 133 T CB -0.304 68.091 68.868 -0.789 0.000 0.879 133 T HN 0.314 nan 8.240 nan 0.000 0.467 134 K N 1.337 121.550 120.400 -0.312 0.000 2.103 134 K HA 0.237 4.556 4.320 -0.002 0.000 0.204 134 K C 2.833 179.351 176.600 -0.136 0.000 1.052 134 K CA 0.971 57.151 56.287 -0.179 0.000 0.945 134 K CB -0.394 32.027 32.500 -0.132 0.000 0.722 134 K HN 0.423 nan 8.250 nan 0.000 0.443 135 A N 1.810 124.535 122.820 -0.159 0.000 1.877 135 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 135 A C 2.415 179.944 177.584 -0.091 0.000 1.186 135 A CA 1.968 53.945 52.037 -0.100 0.000 0.620 135 A CB -0.749 18.207 19.000 -0.073 0.000 0.822 135 A HN 0.323 nan 8.150 nan 0.000 0.443 136 A N -2.126 120.564 122.820 -0.216 0.000 1.933 136 A HA 0.290 4.609 4.320 -0.002 0.000 0.218 136 A C 2.251 179.909 177.584 0.124 0.000 1.175 136 A CA 1.951 53.938 52.037 -0.084 0.000 0.628 136 A CB -1.015 17.812 19.000 -0.288 0.000 0.814 136 A HN 2.013 nan 8.150 nan 0.000 0.444 137 G N -1.397 107.424 108.800 0.036 0.000 2.175 137 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 137 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 137 G C 0.906 175.790 174.900 -0.026 0.000 0.982 137 G CA 0.489 45.670 45.100 0.134 0.000 0.641 137 G HN 0.740 nan 8.290 nan 0.000 0.527 138 I N 0.441 120.913 120.570 -0.164 0.000 2.394 138 I HA 0.208 4.377 4.170 -0.002 0.000 0.251 138 I C 0.774 176.775 176.117 -0.194 0.000 1.136 138 I CA 1.167 62.220 61.300 -0.410 0.000 1.425 138 I CB -0.031 37.882 38.000 -0.145 0.000 1.079 138 I HN 0.265 nan 8.210 nan 0.000 0.425 139 I N 0.355 120.851 120.570 -0.124 0.000 2.465 139 I HA 0.168 4.336 4.170 -0.002 0.000 0.291 139 I C 0.290 176.348 176.117 -0.098 0.000 1.014 139 I CA -0.624 60.629 61.300 -0.077 0.000 1.093 139 I CB 1.958 39.912 38.000 -0.078 0.000 1.267 139 I HN 0.072 nan 8.210 nan 0.000 0.431 140 Q N 2.390 122.156 119.800 -0.056 0.000 2.396 140 Q HA 0.114 4.453 4.340 -0.002 0.000 0.220 140 Q C 0.649 176.622 176.000 -0.044 0.000 0.900 140 Q CA 0.391 56.167 55.803 -0.045 0.000 0.925 140 Q CB 0.891 29.619 28.738 -0.017 0.000 1.065 140 Q HN 0.770 nan 8.270 nan 0.000 0.535 141 S N -0.693 114.985 115.700 -0.036 0.000 2.549 141 S HA 0.372 4.841 4.470 -0.002 0.000 0.297 141 S C 0.821 175.398 174.600 -0.038 0.000 1.115 141 S CA -0.521 57.660 58.200 -0.031 0.000 1.059 141 S CB 2.064 65.254 63.200 -0.016 0.000 1.046 141 S HN -0.040 nan 8.310 nan 0.000 0.506 142 S N 1.268 116.945 115.700 -0.039 0.000 2.382 142 S HA -0.141 4.328 4.470 -0.002 0.000 0.228 142 S C 1.696 176.281 174.600 -0.025 0.000 1.027 142 S CA 1.489 59.664 58.200 -0.042 0.000 0.991 142 S CB -0.523 62.651 63.200 -0.043 0.000 0.823 142 S HN 0.922 nan 8.310 nan 0.000 0.469 143 E N 0.975 121.166 120.200 -0.016 0.000 2.110 143 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 143 E C 1.111 177.716 176.600 0.008 0.000 0.988 143 E CA 1.348 57.744 56.400 -0.006 0.000 0.804 143 E CB -0.031 29.666 29.700 -0.005 0.000 0.745 143 E HN 0.343 nan 8.360 nan 0.000 0.458 144 D N 0.079 120.485 120.400 0.011 0.000 2.117 144 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 144 D C 2.035 178.374 176.300 0.065 0.000 0.982 144 D CA 0.930 54.948 54.000 0.030 0.000 0.828 144 D CB -0.531 40.286 40.800 0.028 0.000 0.967 144 D HN 0.294 nan 8.370 nan 0.000 0.464 145 C N 0.990 120.322 119.300 0.054 0.000 2.413 145 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 145 C C 2.535 177.643 174.990 0.196 0.000 1.265 145 C CA 0.474 59.583 59.018 0.151 0.000 1.752 145 C CB -0.819 26.929 27.740 0.013 0.000 1.998 145 C HN 0.413 nan 8.230 nan 0.000 0.489 146 E N 0.443 120.682 120.200 0.066 0.000 2.153 146 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 146 E C 2.043 178.692 176.600 0.081 0.000 0.988 146 E CA 1.049 57.471 56.400 0.036 0.000 0.811 146 E CB -0.186 29.509 29.700 -0.007 0.000 0.746 146 E HN 0.678 nan 8.360 nan 0.000 0.466 147 E N 0.177 120.415 120.200 0.063 0.000 2.150 147 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 147 E C 1.700 178.307 176.600 0.012 0.000 0.985 147 E CA 1.417 57.835 56.400 0.030 0.000 0.814 147 E CB 0.145 29.850 29.700 0.008 0.000 0.752 147 E HN 0.105 nan 8.360 nan 0.000 0.466 148 T N 0.096 114.682 114.554 0.053 0.000 2.665 148 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 148 T C 1.340 175.990 174.700 -0.083 0.000 1.035 148 T CA 1.499 63.560 62.100 -0.065 0.000 1.151 148 T CB -0.446 68.418 68.868 -0.007 0.000 0.862 148 T HN 0.233 nan 8.240 nan 0.000 0.438 149 F N 0.856 120.696 119.950 -0.183 0.000 2.407 149 F HA 0.060 4.586 4.527 -0.003 0.000 0.299 149 F C 2.664 178.389 175.800 -0.126 0.000 1.097 149 F CA 0.466 58.366 58.000 -0.167 0.000 1.422 149 F CB -0.071 38.861 39.000 -0.113 0.000 1.067 149 F HN -0.020 nan 8.300 nan 0.000 0.539 150 R N 0.218 120.745 120.500 0.045 0.000 2.073 150 R HA -0.110 4.229 4.340 -0.002 0.000 0.229 150 R C 1.986 178.244 176.300 -0.070 0.000 1.120 150 R CA 1.452 57.545 56.100 -0.012 0.000 0.967 150 R CB -0.416 29.880 30.300 -0.005 0.000 0.862 150 R HN 0.157 nan 8.270 nan 0.000 0.436 151 V N 0.827 120.676 119.914 -0.108 0.000 2.379 151 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 151 V C 1.278 177.265 176.094 -0.179 0.000 1.044 151 V CA 0.708 62.927 62.300 -0.136 0.000 1.036 151 V CB -0.184 31.538 31.823 -0.168 0.000 0.664 151 V HN 0.378 nan 8.190 nan 0.000 0.453 152 C N 1.235 120.381 119.300 -0.258 0.000 2.652 152 C HA 0.153 4.612 4.460 -0.002 0.000 0.412 152 C C 0.420 175.264 174.990 -0.244 0.000 1.294 152 C CA -0.910 57.923 59.018 -0.308 0.000 2.127 152 C CB -0.425 27.024 27.740 -0.486 0.000 2.691 152 C HN 0.434 nan 8.230 nan 0.000 0.615 153 D N 2.681 122.957 120.400 -0.207 0.000 2.346 153 D HA 0.251 4.890 4.640 -0.002 0.000 0.260 153 D C 0.141 176.322 176.300 -0.198 0.000 1.252 153 D CA 0.261 54.164 54.000 -0.161 0.000 0.895 153 D CB 0.318 41.046 40.800 -0.119 0.000 1.097 153 D HN 0.212 nan 8.370 nan 0.000 0.489 154 I N 2.576 123.039 120.570 -0.179 0.000 2.488 154 I HA 0.102 4.271 4.170 -0.002 0.000 0.299 154 I C 0.873 176.926 176.117 -0.107 0.000 0.984 154 I CA -0.786 60.399 61.300 -0.192 0.000 1.250 154 I CB 1.316 39.221 38.000 -0.157 0.000 1.389 154 I HN 0.329 nan 8.210 nan 0.000 0.488 155 D N 3.843 124.188 120.400 -0.091 0.000 2.447 155 D HA 0.061 4.700 4.640 -0.002 0.000 0.265 155 D C 0.557 176.841 176.300 -0.026 0.000 1.250 155 D CA -0.146 53.823 54.000 -0.052 0.000 1.046 155 D CB 0.578 41.353 40.800 -0.042 0.000 1.095 155 D HN 0.408 nan 8.370 nan 0.000 0.555 156 E N -1.194 118.996 120.200 -0.017 0.000 2.338 156 E HA -0.066 4.283 4.350 -0.002 0.000 0.197 156 E C 1.346 177.945 176.600 -0.001 0.000 1.007 156 E CA 1.238 57.632 56.400 -0.009 0.000 0.849 156 E CB -0.148 29.548 29.700 -0.008 0.000 0.774 156 E HN 0.490 nan 8.360 nan 0.000 0.506 157 S N -1.190 114.512 115.700 0.002 0.000 2.577 157 S HA 0.313 4.782 4.470 -0.002 0.000 0.219 157 S C 1.494 176.108 174.600 0.024 0.000 0.962 157 S CA 0.018 58.224 58.200 0.011 0.000 0.921 157 S CB 0.403 63.609 63.200 0.011 0.000 0.789 157 S HN 0.300 nan 8.310 nan 0.000 0.497 158 G N 0.777 109.594 108.800 0.028 0.000 2.143 158 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 158 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 158 G C -0.249 174.728 174.900 0.128 0.000 0.991 158 G CA 0.139 45.280 45.100 0.068 0.000 0.689 158 G HN 0.614 nan 8.290 nan 0.000 0.522 159 Q N -1.136 118.699 119.800 0.058 0.000 2.248 159 Q HA 0.707 5.046 4.340 -0.002 0.000 0.263 159 Q C -0.537 175.395 176.000 -0.112 0.000 1.007 159 Q CA -1.112 54.723 55.803 0.052 0.000 0.877 159 Q CB 2.233 30.989 28.738 0.030 0.000 1.315 159 Q HN 0.307 nan 8.270 nan 0.000 0.454 160 L N 2.946 124.048 121.223 -0.203 0.000 2.262 160 L HA 0.247 4.586 4.340 -0.002 0.000 0.288 160 L C -0.617 176.207 176.870 -0.076 0.000 1.035 160 L CA -0.062 54.553 54.840 -0.375 0.000 0.820 160 L CB 0.636 42.247 42.059 -0.746 0.000 1.204 160 L HN 0.586 nan 8.230 nan 0.000 0.424 161 D N 3.520 123.886 120.400 -0.056 0.000 2.294 161 D HA 0.007 4.646 4.640 -0.002 0.000 0.250 161 D C 0.863 177.181 176.300 0.031 0.000 1.058 161 D CA -0.485 53.555 54.000 0.066 0.000 0.950 161 D CB 2.021 42.823 40.800 0.004 0.000 1.158 161 D HN 0.384 nan 8.370 nan 0.000 0.453 162 V N 2.049 121.950 119.914 -0.021 0.000 2.407 162 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 162 V C 1.517 177.478 176.094 -0.222 0.000 1.055 162 V CA 2.109 64.178 62.300 -0.385 0.000 1.049 162 V CB -0.542 30.966 31.823 -0.526 0.000 0.662 162 V HN 0.546 nan 8.190 nan 0.000 0.455 163 D N -0.170 120.166 120.400 -0.107 0.000 2.106 163 D HA -0.125 4.514 4.640 -0.002 0.000 0.191 163 D C 1.428 177.685 176.300 -0.072 0.000 0.997 163 D CA 1.382 55.350 54.000 -0.054 0.000 0.834 163 D CB -0.181 40.603 40.800 -0.026 0.000 0.956 163 D HN 0.672 nan 8.370 nan 0.000 0.448 167 R N 1.269 121.719 120.500 -0.082 0.000 2.096 167 R HA 0.013 4.352 4.340 -0.002 0.000 0.235 167 R C 2.305 178.540 176.300 -0.108 0.000 1.127 167 R CA 1.219 57.258 56.100 -0.102 0.000 0.968 167 R CB -0.075 30.197 30.300 -0.046 0.000 0.861 167 R HN 0.346 nan 8.270 nan 0.000 0.440 168 Q N -0.384 119.320 119.800 -0.161 0.000 2.083 168 Q HA -0.119 4.220 4.340 -0.002 0.000 0.198 168 Q C 1.922 177.876 176.000 -0.076 0.000 0.969 168 Q CA 1.461 57.160 55.803 -0.175 0.000 0.838 168 Q CB -0.300 28.246 28.738 -0.320 0.000 0.900 168 Q HN 0.628 nan 8.270 nan 0.000 0.436 169 H N 0.474 119.511 119.070 -0.054 0.000 2.352 169 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 169 H C 2.269 177.588 175.328 -0.014 0.000 1.097 169 H CA 0.942 57.019 56.048 0.049 0.000 1.311 169 H CB 0.092 29.963 29.762 0.182 0.000 1.377 169 H HN 0.101 nan 8.280 nan 0.000 0.504 170 L N -0.490 120.770 121.223 0.063 0.000 2.012 170 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 170 L C 2.846 179.789 176.870 0.122 0.000 1.073 170 L CA 1.229 56.098 54.840 0.049 0.000 0.748 170 L CB -0.677 41.342 42.059 -0.066 0.000 0.891 170 L HN 0.398 nan 8.230 nan 0.000 0.431 171 G N -0.884 107.965 108.800 0.081 0.000 2.403 171 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 171 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 171 G C 1.434 176.426 174.900 0.153 0.000 1.154 171 G CA 0.283 45.446 45.100 0.105 0.000 0.784 171 G HN 0.242 nan 8.290 nan 0.000 0.538 172 F N -0.224 119.693 119.950 -0.056 0.000 2.179 172 F HA 0.204 4.731 4.527 -0.002 0.000 0.292 172 F C 2.126 177.876 175.800 -0.083 0.000 1.089 172 F CA 0.695 58.585 58.000 -0.183 0.000 1.295 172 F CB -0.081 38.657 39.000 -0.435 0.000 1.041 172 F HN 0.211 nan 8.300 nan 0.000 0.487 173 W N -2.027 119.365 121.300 0.153 0.000 2.704 173 W HA 0.026 4.685 4.660 -0.000 0.000 0.266 173 W C 1.719 178.639 176.519 0.668 0.000 1.266 173 W CA 0.498 57.941 57.345 0.162 0.000 1.377 173 W CB -0.264 29.272 29.460 0.126 0.000 1.082 173 W HN 0.021 nan 8.180 nan 0.000 0.608 174 Y N -0.667 120.078 120.300 0.741 0.000 2.559 174 Y HA 0.136 4.685 4.550 -0.001 0.000 0.279 174 Y C 1.658 177.754 175.900 0.327 0.000 1.117 174 Y CA 0.425 58.909 58.100 0.640 0.000 1.263 174 Y CB 0.182 38.913 38.460 0.451 0.000 1.230 174 Y HN -0.328 nan 8.280 nan 0.000 0.528 178 P HA -0.016 nan 4.420 nan 0.000 0.221 178 P C 1.058 178.376 177.300 0.030 0.000 1.145 178 P CA 0.890 64.012 63.100 0.036 0.000 0.795 178 P CB 0.193 31.908 31.700 0.024 0.000 0.775 179 A N -1.184 121.649 122.820 0.021 0.000 2.119 179 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 179 A C 1.874 179.458 177.584 -0.002 0.000 1.153 179 A CA 1.040 53.080 52.037 0.005 0.000 0.692 179 A CB -1.277 17.721 19.000 -0.004 0.000 0.799 179 A HN 0.280 nan 8.150 nan 0.000 0.458 180 C N 0.671 119.988 119.300 0.028 0.000 2.855 180 C HA 0.220 4.679 4.460 -0.002 0.000 0.279 180 C C 0.430 175.486 174.990 0.110 0.000 1.270 180 C CA -1.038 58.001 59.018 0.035 0.000 1.702 180 C CB -1.141 26.645 27.740 0.077 0.000 1.949 180 C HN 0.425 nan 8.230 nan 0.000 0.618 181 E N 1.864 122.127 120.200 0.106 0.000 2.437 181 E HA 0.006 4.355 4.350 -0.002 0.000 0.263 181 E C 0.362 176.994 176.600 0.054 0.000 1.030 181 E CA 0.563 57.046 56.400 0.138 0.000 0.934 181 E CB 0.203 29.952 29.700 0.082 0.000 0.943 181 E HN 0.417 nan 8.360 nan 0.000 0.444 182 K N 0.434 120.884 120.400 0.083 0.000 3.281 182 K HA -0.242 4.077 4.320 -0.002 0.000 0.295 182 K C 1.053 177.556 176.600 -0.162 0.000 1.233 182 K CA 0.376 56.657 56.287 -0.010 0.000 0.866 182 K CB -1.387 31.110 32.500 -0.006 0.000 1.265 182 K HN 0.318 nan 8.250 nan 0.000 0.482 183 L N 0.004 120.989 121.223 -0.397 0.000 2.081 183 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 183 L C 1.411 177.945 176.870 -0.560 0.000 1.080 183 L CA 1.946 56.423 54.840 -0.605 0.000 0.754 183 L CB -0.193 41.271 42.059 -0.993 0.000 0.893 183 L HN 0.325 nan 8.230 nan 0.000 0.433 184 Y N -0.241 119.785 120.300 -0.458 0.000 2.708 184 Y HA 0.498 5.047 4.550 -0.001 0.000 0.287 184 Y C 1.477 177.332 175.900 -0.074 0.000 1.145 184 Y CA -0.072 57.935 58.100 -0.154 0.000 1.249 184 Y CB -0.387 37.992 38.460 -0.136 0.000 1.152 184 Y HN 0.279 nan 8.280 nan 0.000 0.532 185 G N 0.721 109.526 108.800 0.008 0.000 2.564 185 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.273 185 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.273 185 G C 1.340 176.258 174.900 0.030 0.000 1.242 185 G CA -0.071 45.041 45.100 0.021 0.000 0.951 185 G HN 0.577 nan 8.290 nan 0.000 0.564 186 G N -0.021 108.792 108.800 0.022 0.000 2.848 186 G HA2 0.429 4.388 3.960 -0.002 0.000 0.208 186 G HA3 0.429 4.388 3.960 -0.002 0.000 0.208 186 G C 1.807 176.707 174.900 -0.000 0.000 1.152 186 G CA 2.022 47.129 45.100 0.012 0.000 0.789 186 G HN 1.738 nan 8.290 nan 0.000 0.531 187 A N -0.274 122.556 122.820 0.016 0.000 1.930 187 A HA 0.331 4.649 4.320 -0.002 0.000 0.217 187 A C 0.839 178.349 177.584 -0.123 0.000 1.175 187 A CA 0.929 52.966 52.037 0.000 0.000 0.627 187 A CB 0.120 19.141 19.000 0.035 0.000 0.815 187 A HN 0.261 nan 8.150 nan 0.000 0.443 188 V N 1.940 121.760 119.914 -0.158 0.000 2.483 188 V HA 0.334 4.453 4.120 -0.002 0.000 0.297 188 V C -2.303 173.687 176.094 -0.174 0.000 1.027 188 V CA -1.732 60.329 62.300 -0.398 0.000 0.855 188 V CB 1.672 33.401 31.823 -0.157 0.000 0.995 188 V HN 0.302 nan 8.190 nan 0.000 0.424 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 189 P CB 0.000 31.634 31.700 -0.111 0.000 0.726