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 1jx1_1_D DATA FIRST_RESID 2 DATA SEQUENCE AASITAITVE NLEYPAVVTS PVTGKSYFLG GAGERGLTXX XXXXKFAAIG DATA SEQUENCE VYLEDIAVAS LAAKWKGKSS EELLETLDFY RDIISGPFEK LIRGSKIREL DATA SEQUENCE SGPEYSRKVM ENCVAHLKSV GTYGDAEAEA MQKFAEAFKP VNFPPGASVF DATA SEQUENCE YRQSPDGILG LSFSPDTSIP EKEAALIENK AVSSAVLETM IGEHAVSPDL DATA SEQUENCE KRCLAARLPA LLNEGAFKIG N 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 A N 0.442 123.274 122.820 0.019 0.000 2.354 3 A HA 0.302 4.622 4.320 0.001 0.000 0.290 3 A C 0.654 178.251 177.584 0.021 0.000 1.037 3 A CA 1.587 53.640 52.037 0.027 0.000 1.257 3 A CB -0.901 18.117 19.000 0.030 0.000 0.757 3 A HN 2.096 nan 8.150 nan 0.000 0.335 4 S N 1.438 117.154 115.700 0.026 0.000 2.806 4 S HA 0.788 5.259 4.470 0.001 0.000 0.315 4 S C -0.100 174.507 174.600 0.012 0.000 1.127 4 S CA -0.218 57.983 58.200 0.002 0.000 0.918 4 S CB 0.638 63.820 63.200 -0.029 0.000 1.240 4 S HN 1.368 nan 8.310 nan 0.000 0.552 5 I N 1.739 122.295 120.570 -0.025 0.000 8.325 5 I HA -0.161 4.010 4.170 0.001 0.000 0.126 5 I C 0.332 176.480 176.117 0.052 0.000 1.788 5 I CA 0.666 61.968 61.300 0.003 0.000 2.146 5 I CB -2.542 35.468 38.000 0.015 0.000 3.690 5 I HN 0.926 nan 8.210 nan 0.000 0.201 6 T N 2.678 117.262 114.554 0.050 0.000 2.910 6 T HA 0.945 5.296 4.350 0.001 0.000 0.287 6 T C 0.088 174.835 174.700 0.079 0.000 1.050 6 T CA -0.186 61.951 62.100 0.061 0.000 1.011 6 T CB 2.486 71.378 68.868 0.041 0.000 1.195 6 T HN 1.177 nan 8.240 nan 0.000 0.540 7 A N 0.622 123.496 122.820 0.089 0.000 2.271 7 A HA 0.794 5.114 4.320 0.001 0.000 0.288 7 A C -0.306 177.331 177.584 0.088 0.000 1.094 7 A CA -0.999 51.107 52.037 0.115 0.000 0.828 7 A CB 0.040 19.115 19.000 0.125 0.000 1.091 7 A HN 0.861 nan 8.150 nan 0.000 0.493 8 I N 0.728 121.362 120.570 0.107 0.000 2.468 8 I HA 0.261 4.432 4.170 0.001 0.000 0.285 8 I C -0.607 175.578 176.117 0.114 0.000 1.039 8 I CA -0.139 61.196 61.300 0.058 0.000 1.074 8 I CB 2.413 40.395 38.000 -0.031 0.000 1.228 8 I HN 0.548 nan 8.210 nan 0.000 0.436 9 T N 5.706 120.316 114.554 0.092 0.000 2.758 9 T HA 0.411 4.761 4.350 0.001 0.000 0.285 9 T C -0.168 174.581 174.700 0.082 0.000 0.981 9 T CA -0.438 61.736 62.100 0.123 0.000 0.965 9 T CB 1.473 70.398 68.868 0.095 0.000 0.927 9 T HN 0.164 nan 8.240 nan 0.000 0.448 10 V N 4.660 124.640 119.914 0.111 0.000 2.293 10 V HA 0.319 4.440 4.120 0.001 0.000 0.275 10 V C 0.292 176.435 176.094 0.082 0.000 1.021 10 V CA -0.709 61.628 62.300 0.062 0.000 0.815 10 V CB 0.503 32.336 31.823 0.017 0.000 1.025 10 V HN 0.940 nan 8.190 nan 0.000 0.448 11 E N 4.041 124.276 120.200 0.058 0.000 2.513 11 E HA -0.230 4.120 4.350 0.001 0.000 0.257 11 E C 0.554 177.190 176.600 0.060 0.000 1.098 11 E CA 0.766 57.199 56.400 0.055 0.000 0.752 11 E CB -1.379 28.355 29.700 0.058 0.000 1.324 11 E HN 0.976 nan 8.360 nan 0.000 0.403 12 N N -1.660 117.079 118.700 0.063 0.000 2.829 12 N HA -0.219 4.522 4.740 0.001 0.000 0.250 12 N C -0.321 175.231 175.510 0.071 0.000 1.090 12 N CA 1.229 54.315 53.050 0.060 0.000 0.781 12 N CB -1.251 37.263 38.487 0.044 0.000 1.124 12 N HN 0.360 nan 8.380 nan 0.000 0.559 13 L N 1.048 122.334 121.223 0.105 0.000 2.335 13 L HA 0.275 4.616 4.340 0.001 0.000 0.268 13 L C 0.781 177.768 176.870 0.195 0.000 1.037 13 L CA -0.255 54.657 54.840 0.120 0.000 0.895 13 L CB 1.165 43.321 42.059 0.161 0.000 1.266 13 L HN 0.015 nan 8.230 nan 0.000 0.439 14 E N 1.864 122.137 120.200 0.121 0.000 2.360 14 E HA 0.082 4.432 4.350 0.001 0.000 0.269 14 E C -1.384 175.300 176.600 0.140 0.000 1.022 14 E CA -0.164 56.333 56.400 0.161 0.000 0.887 14 E CB 0.852 30.611 29.700 0.098 0.000 0.990 14 E HN 0.275 nan 8.360 nan 0.000 0.426 15 Y N 4.149 124.509 120.300 0.100 0.000 2.712 15 Y HA 0.255 4.806 4.550 0.001 0.000 0.328 15 Y C -2.115 173.903 175.900 0.196 0.000 0.995 15 Y CA -2.583 55.619 58.100 0.170 0.000 1.283 15 Y CB 1.043 39.566 38.460 0.105 0.000 1.092 15 Y HN 0.395 nan 8.280 nan 0.000 0.519 16 P HA -0.077 nan 4.420 nan 0.000 0.261 16 P C 0.609 178.111 177.300 0.337 0.000 1.173 16 P CA 0.577 63.823 63.100 0.244 0.000 0.760 16 P CB 1.041 32.844 31.700 0.171 0.000 0.783 17 A N 3.400 126.370 122.820 0.250 0.000 1.958 17 A HA -0.118 4.203 4.320 0.001 0.000 0.221 17 A C 0.863 178.669 177.584 0.370 0.000 1.178 17 A CA 1.796 53.985 52.037 0.253 0.000 0.642 17 A CB -0.602 18.513 19.000 0.191 0.000 0.816 17 A HN 0.442 nan 8.150 nan 0.000 0.453 18 V N -1.607 118.523 119.914 0.360 0.000 3.007 18 V HA 0.609 4.729 4.120 0.001 0.000 0.311 18 V C -0.512 175.734 176.094 0.253 0.000 1.120 18 V CA -0.154 62.376 62.300 0.384 0.000 0.980 18 V CB 1.901 33.928 31.823 0.340 0.000 1.033 18 V HN 0.738 nan 8.190 nan 0.000 0.429 19 V N -0.332 119.699 119.914 0.194 0.000 3.147 19 V HA 0.917 5.037 4.120 0.001 0.000 0.306 19 V C -0.698 175.475 176.094 0.132 0.000 1.209 19 V CA -0.406 61.910 62.300 0.027 0.000 1.023 19 V CB 2.126 33.770 31.823 -0.299 0.000 1.059 19 V HN 0.829 nan 8.190 nan 0.000 0.435 20 T N 1.937 116.528 114.554 0.061 0.000 2.916 20 T HA 0.817 5.167 4.350 0.001 0.000 0.292 20 T C -0.411 174.310 174.700 0.035 0.000 1.055 20 T CA -0.255 61.906 62.100 0.103 0.000 1.009 20 T CB 1.742 70.640 68.868 0.050 0.000 1.118 20 T HN 1.411 nan 8.240 nan 0.000 0.497 21 S N 1.185 116.933 115.700 0.080 0.000 2.532 21 S HA 0.498 4.968 4.470 0.001 0.000 0.299 21 S C -2.353 172.235 174.600 -0.021 0.000 1.105 21 S CA -1.420 56.774 58.200 -0.009 0.000 1.018 21 S CB 2.101 65.315 63.200 0.025 0.000 1.021 21 S HN 0.479 nan 8.310 nan 0.000 0.483 22 P HA 0.040 nan 4.420 nan 0.000 0.233 22 P C 1.147 178.417 177.300 -0.049 0.000 1.167 22 P CA 0.177 63.244 63.100 -0.054 0.000 0.770 22 P CB 0.057 31.713 31.700 -0.072 0.000 0.837 23 V N 0.822 120.702 119.914 -0.057 0.000 2.407 23 V HA -0.092 4.029 4.120 0.001 0.000 0.245 23 V C 2.477 178.564 176.094 -0.011 0.000 1.041 23 V CA 2.598 64.870 62.300 -0.045 0.000 1.040 23 V CB -1.375 30.407 31.823 -0.068 0.000 0.671 23 V HN 0.316 nan 8.190 nan 0.000 0.455 24 T N -4.138 110.427 114.554 0.017 0.000 2.975 24 T HA 0.364 4.714 4.350 0.001 0.000 0.257 24 T C 1.537 176.247 174.700 0.017 0.000 1.003 24 T CA 0.814 62.932 62.100 0.030 0.000 0.932 24 T CB 0.940 69.852 68.868 0.072 0.000 1.087 24 T HN 0.867 nan 8.240 nan 0.000 0.512 25 G N 1.994 110.803 108.800 0.015 0.000 2.168 25 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 25 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 25 G C 0.008 174.899 174.900 -0.015 0.000 0.977 25 G CA 0.526 45.626 45.100 -0.000 0.000 0.659 25 G HN 0.684 nan 8.290 nan 0.000 0.533 26 K N 0.065 120.449 120.400 -0.025 0.000 2.098 26 K HA 0.672 4.992 4.320 0.001 0.000 0.244 26 K C 0.094 176.570 176.600 -0.206 0.000 1.014 26 K CA -0.283 55.909 56.287 -0.158 0.000 0.917 26 K CB 1.026 33.348 32.500 -0.296 0.000 1.072 26 K HN 0.113 nan 8.250 nan 0.000 0.477 27 S N 0.217 115.719 115.700 -0.331 0.000 2.513 27 S HA 0.568 5.039 4.470 0.001 0.000 0.299 27 S C -1.425 173.008 174.600 -0.277 0.000 1.087 27 S CA -0.786 57.326 58.200 -0.147 0.000 1.012 27 S CB 0.515 63.712 63.200 -0.005 0.000 1.044 27 S HN 0.372 nan 8.310 nan 0.000 0.485 28 Y N 1.067 121.469 120.300 0.170 0.000 2.581 28 Y HA 0.688 5.239 4.550 0.001 0.000 0.345 28 Y C -0.478 175.625 175.900 0.339 0.000 1.036 28 Y CA -1.659 56.553 58.100 0.186 0.000 1.042 28 Y CB 0.913 39.443 38.460 0.117 0.000 1.289 28 Y HN 0.709 nan 8.280 nan 0.000 0.471 29 F N 0.045 120.247 119.950 0.420 0.000 2.561 29 F HA 0.747 5.274 4.527 0.001 0.000 0.321 29 F C -1.156 174.736 175.800 0.155 0.000 1.065 29 F CA -1.702 56.443 58.000 0.242 0.000 0.934 29 F CB 0.852 39.755 39.000 -0.162 0.000 1.215 29 F HN 0.326 nan 8.300 nan 0.000 0.471 30 L N 3.388 124.702 121.223 0.152 0.000 2.433 30 L HA 0.441 4.782 4.340 0.001 0.000 0.275 30 L C 0.969 177.774 176.870 -0.108 0.000 1.128 30 L CA 0.624 55.298 54.840 -0.277 0.000 0.875 30 L CB 0.717 42.649 42.059 -0.211 0.000 1.171 30 L HN 0.977 nan 8.230 nan 0.000 0.463 31 G N 3.222 111.872 108.800 -0.250 0.000 2.459 31 G HA2 0.437 4.397 3.960 0.001 0.000 0.213 31 G HA3 0.437 4.397 3.960 0.001 0.000 0.213 31 G C 0.457 175.311 174.900 -0.077 0.000 1.155 31 G CA 0.572 45.618 45.100 -0.089 0.000 0.811 31 G HN 1.022 nan 8.290 nan 0.000 0.534 32 G N -1.750 106.952 108.800 -0.164 0.000 2.556 32 G HA2 0.664 4.624 3.960 0.001 0.000 0.294 32 G HA3 0.664 4.624 3.960 0.001 0.000 0.294 32 G C -1.720 173.034 174.900 -0.244 0.000 1.516 32 G CA 0.234 45.245 45.100 -0.148 0.000 0.824 32 G HN 0.984 nan 8.290 nan 0.000 0.535 33 A N -0.635 122.027 122.820 -0.264 0.000 2.520 33 A HA 1.041 5.362 4.320 0.001 0.000 0.298 33 A C -0.107 177.301 177.584 -0.293 0.000 1.051 33 A CA 0.007 51.785 52.037 -0.432 0.000 0.690 33 A CB 1.989 20.558 19.000 -0.719 0.000 1.281 33 A HN 2.324 nan 8.150 nan 0.000 0.402 34 G N 0.687 109.323 108.800 -0.274 0.000 2.720 34 G HA2 0.574 4.535 3.960 0.001 0.000 0.295 34 G HA3 0.574 4.535 3.960 0.001 0.000 0.295 34 G C -0.713 174.120 174.900 -0.113 0.000 1.437 34 G CA -0.312 44.694 45.100 -0.157 0.000 0.886 34 G HN 1.035 nan 8.290 nan 0.000 0.509 35 E N -0.355 119.807 120.200 -0.063 0.000 2.410 35 E HA 0.635 4.986 4.350 0.001 0.000 0.255 35 E C -0.055 176.537 176.600 -0.013 0.000 1.194 35 E CA -0.191 56.198 56.400 -0.019 0.000 0.955 35 E CB 1.188 30.887 29.700 -0.002 0.000 0.988 35 E HN 0.441 nan 8.360 nan 0.000 0.461 36 R N -1.005 119.506 120.500 0.018 0.000 2.741 36 R HA 0.563 4.904 4.340 0.001 0.000 0.276 36 R C -0.792 175.528 176.300 0.032 0.000 1.028 36 R CA 0.313 56.421 56.100 0.014 0.000 0.865 36 R CB 1.496 31.809 30.300 0.022 0.000 1.268 36 R HN 0.824 nan 8.270 nan 0.000 0.475 37 G N 0.094 108.882 108.800 -0.020 0.000 2.563 37 G HA2 0.263 4.223 3.960 0.001 0.000 0.068 37 G HA3 0.263 4.223 3.960 0.001 0.000 0.068 37 G C -1.685 173.109 174.900 -0.177 0.000 1.001 37 G CA 0.153 45.189 45.100 -0.106 0.000 1.188 37 G HN 0.399 nan 8.290 nan 0.000 0.512 38 L N -1.343 119.729 121.223 -0.250 0.000 3.189 38 L HA 0.931 5.271 4.340 0.001 0.000 0.223 38 L C 0.433 177.209 176.870 -0.156 0.000 1.955 38 L CA -0.101 54.617 54.840 -0.202 0.000 2.201 38 L CB 0.963 42.871 42.059 -0.251 0.000 2.141 38 L HN 0.751 nan 8.230 nan 0.000 0.585 47 F N 0.866 120.834 119.950 0.029 0.000 2.274 47 F HA 0.342 4.869 4.527 0.001 0.000 0.288 47 F C 1.247 177.072 175.800 0.041 0.000 1.069 47 F CA 0.298 58.322 58.000 0.041 0.000 1.343 47 F CB 0.754 39.787 39.000 0.055 0.000 1.089 47 F HN 0.495 nan 8.300 nan 0.000 0.517 48 A N -0.297 122.670 122.820 0.245 0.000 2.507 48 A HA 0.848 5.169 4.320 0.001 0.000 0.284 48 A C -1.594 176.052 177.584 0.104 0.000 1.281 48 A CA -0.234 51.886 52.037 0.138 0.000 0.744 48 A CB 0.684 19.761 19.000 0.128 0.000 1.332 48 A HN 0.066 nan 8.150 nan 0.000 0.454 49 A N -0.236 122.642 122.820 0.096 0.000 2.393 49 A HA 0.758 5.079 4.320 0.001 0.000 0.306 49 A C -1.012 176.640 177.584 0.114 0.000 1.050 49 A CA -0.288 51.807 52.037 0.097 0.000 0.724 49 A CB 0.689 19.803 19.000 0.190 0.000 1.248 49 A HN 0.707 nan 8.150 nan 0.000 0.424 50 I N 0.995 121.564 120.570 -0.003 0.000 2.785 50 I HA 0.785 4.955 4.170 0.001 0.000 0.302 50 I C 0.460 176.458 176.117 -0.198 0.000 1.069 50 I CA -0.738 60.568 61.300 0.010 0.000 1.045 50 I CB 2.790 40.797 38.000 0.011 0.000 1.236 50 I HN 0.826 nan 8.210 nan 0.000 0.429 51 G N 2.958 111.741 108.800 -0.028 0.000 2.732 51 G HA2 0.606 4.567 3.960 0.001 0.000 0.296 51 G HA3 0.606 4.567 3.960 0.001 0.000 0.296 51 G C -1.919 173.005 174.900 0.039 0.000 1.448 51 G CA -0.380 44.638 45.100 -0.137 0.000 0.911 51 G HN 0.319 nan 8.290 nan 0.000 0.528 52 V N 1.231 121.082 119.914 -0.105 0.000 2.540 52 V HA 0.559 4.679 4.120 0.001 0.000 0.302 52 V C -1.179 174.788 176.094 -0.211 0.000 1.035 52 V CA -0.839 61.433 62.300 -0.046 0.000 0.873 52 V CB 1.290 33.088 31.823 -0.043 0.000 0.992 52 V HN 0.663 nan 8.190 nan 0.000 0.428 53 Y N 4.270 124.549 120.300 -0.035 0.000 2.409 53 Y HA 0.715 5.265 4.550 0.001 0.000 0.339 53 Y C 0.024 175.855 175.900 -0.114 0.000 1.033 53 Y CA -0.768 57.271 58.100 -0.102 0.000 1.094 53 Y CB 1.759 40.173 38.460 -0.076 0.000 1.210 53 Y HN 0.421 nan 8.280 nan 0.000 0.456 54 L N 2.101 123.173 121.223 -0.252 0.000 2.334 54 L HA 0.453 4.793 4.340 0.001 0.000 0.276 54 L C 0.075 176.861 176.870 -0.141 0.000 1.014 54 L CA -1.069 53.633 54.840 -0.230 0.000 0.815 54 L CB 1.771 43.492 42.059 -0.564 0.000 1.268 54 L HN 0.602 nan 8.230 nan 0.000 0.428 55 E N 1.234 121.495 120.200 0.102 0.000 2.437 55 E HA -0.111 4.240 4.350 0.001 0.000 0.263 55 E C 0.183 176.792 176.600 0.015 0.000 1.030 55 E CA -0.185 56.168 56.400 -0.078 0.000 0.934 55 E CB 0.943 30.628 29.700 -0.025 0.000 0.943 55 E HN 0.689 nan 8.360 nan 0.000 0.444 56 D N 3.767 124.254 120.400 0.146 0.000 2.178 56 D HA -0.233 4.407 4.640 0.001 0.000 0.201 56 D C 1.734 178.202 176.300 0.280 0.000 0.980 56 D CA 1.373 55.653 54.000 0.467 0.000 0.842 56 D CB -0.624 40.416 40.800 0.400 0.000 0.948 56 D HN 0.620 nan 8.370 nan 0.000 0.472 57 I N -2.682 117.945 120.570 0.095 0.000 3.083 57 I HA 0.093 4.263 4.170 0.001 0.000 0.273 57 I C 2.137 178.232 176.117 -0.036 0.000 1.297 57 I CA 0.576 61.909 61.300 0.055 0.000 1.452 57 I CB -0.450 37.590 38.000 0.065 0.000 1.078 57 I HN -0.029 nan 8.210 nan 0.000 0.484 58 A N 1.894 124.560 122.820 -0.257 0.000 1.877 58 A HA -0.103 4.217 4.320 0.001 0.000 0.216 58 A C 2.405 179.863 177.584 -0.211 0.000 1.186 58 A CA 2.145 53.721 52.037 -0.768 0.000 0.620 58 A CB -1.049 17.215 19.000 -1.227 0.000 0.822 58 A HN 0.341 nan 8.150 nan 0.000 0.443 59 V N 0.006 119.914 119.914 -0.010 0.000 2.282 59 V HA -0.329 3.792 4.120 0.001 0.000 0.249 59 V C 3.028 179.156 176.094 0.055 0.000 1.057 59 V CA 2.232 64.544 62.300 0.021 0.000 1.032 59 V CB -1.383 30.422 31.823 -0.030 0.000 0.645 59 V HN 0.628 nan 8.190 nan 0.000 0.447 60 A N -0.777 122.078 122.820 0.058 0.000 2.015 60 A HA -0.202 4.119 4.320 0.001 0.000 0.219 60 A C 2.533 180.169 177.584 0.087 0.000 1.163 60 A CA 2.079 54.155 52.037 0.065 0.000 0.646 60 A CB -0.579 18.456 19.000 0.059 0.000 0.806 60 A HN 0.528 nan 8.150 nan 0.000 0.448 61 S N -0.610 115.155 115.700 0.109 0.000 2.395 61 S HA 0.023 4.494 4.470 0.001 0.000 0.225 61 S C 1.764 176.492 174.600 0.214 0.000 1.027 61 S CA 1.074 59.385 58.200 0.185 0.000 0.965 61 S CB -0.353 63.044 63.200 0.328 0.000 0.812 61 S HN 0.488 nan 8.310 nan 0.000 0.482 62 L N 1.067 122.433 121.223 0.238 0.000 2.418 62 L HA 0.232 4.573 4.340 0.001 0.000 0.218 62 L C 2.845 179.888 176.870 0.288 0.000 1.125 62 L CA 0.592 55.652 54.840 0.367 0.000 0.835 62 L CB -0.608 41.723 42.059 0.453 0.000 0.953 62 L HN 0.377 nan 8.230 nan 0.000 0.454 63 A N 0.968 123.885 122.820 0.163 0.000 1.873 63 A HA -0.267 4.054 4.320 0.001 0.000 0.218 63 A C 2.614 180.220 177.584 0.037 0.000 1.193 63 A CA 2.044 54.144 52.037 0.105 0.000 0.629 63 A CB -0.760 18.279 19.000 0.063 0.000 0.826 63 A HN 0.380 nan 8.150 nan 0.000 0.447 64 A N -0.217 122.601 122.820 -0.003 0.000 1.859 64 A HA -0.280 4.040 4.320 0.001 0.000 0.218 64 A C 2.129 179.609 177.584 -0.173 0.000 1.209 64 A CA 2.268 54.265 52.037 -0.066 0.000 0.639 64 A CB -0.603 18.361 19.000 -0.060 0.000 0.835 64 A HN 0.572 nan 8.150 nan 0.000 0.450 65 K N -2.393 117.802 120.400 -0.342 0.000 2.228 65 K HA -0.090 4.230 4.320 0.001 0.000 0.202 65 K C 1.265 177.366 176.600 -0.832 0.000 1.051 65 K CA 1.284 57.119 56.287 -0.753 0.000 0.960 65 K CB -0.106 31.666 32.500 -1.213 0.000 0.743 65 K HN 0.814 nan 8.250 nan 0.000 0.458 66 W N 1.239 122.555 121.300 0.026 0.000 2.870 66 W HA 0.212 4.873 4.660 0.001 0.000 0.358 66 W C 0.201 176.686 176.519 -0.058 0.000 1.043 66 W CA -0.971 56.358 57.345 -0.027 0.000 1.692 66 W CB 0.463 29.917 29.460 -0.011 0.000 1.100 66 W HN -0.219 nan 8.180 nan 0.000 0.557 67 K N 1.130 121.604 120.400 0.124 0.000 2.485 67 K HA 0.248 4.568 4.320 0.001 0.000 0.277 67 K C 1.338 177.961 176.600 0.038 0.000 0.990 67 K CA 1.383 57.708 56.287 0.064 0.000 0.994 67 K CB 0.394 32.912 32.500 0.031 0.000 0.906 67 K HN 0.187 nan 8.250 nan 0.000 0.488 68 G N 2.773 111.583 108.800 0.018 0.000 2.155 68 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 68 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 68 G C -0.552 174.350 174.900 0.003 0.000 0.983 68 G CA 0.474 45.577 45.100 0.005 0.000 0.676 68 G HN 0.589 nan 8.290 nan 0.000 0.528 69 K N 1.393 121.795 120.400 0.004 0.000 2.316 69 K HA 0.490 4.811 4.320 0.001 0.000 0.267 69 K C 0.879 177.437 176.600 -0.072 0.000 1.025 69 K CA 0.135 56.414 56.287 -0.013 0.000 0.896 69 K CB 1.680 34.204 32.500 0.039 0.000 1.124 69 K HN 0.536 nan 8.250 nan 0.000 0.451 70 S N 1.701 117.367 115.700 -0.057 0.000 2.537 70 S HA -0.089 4.381 4.470 0.001 0.000 0.280 70 S C 1.103 175.639 174.600 -0.107 0.000 1.335 70 S CA 0.100 58.260 58.200 -0.066 0.000 1.025 70 S CB 0.684 63.858 63.200 -0.042 0.000 0.836 70 S HN 0.549 nan 8.310 nan 0.000 0.523 71 S N 1.992 117.638 115.700 -0.090 0.000 2.383 71 S HA -0.087 4.383 4.470 0.001 0.000 0.227 71 S C 1.712 176.268 174.600 -0.074 0.000 1.026 71 S CA 1.473 59.615 58.200 -0.097 0.000 0.981 71 S CB -0.634 62.532 63.200 -0.056 0.000 0.818 71 S HN 0.843 nan 8.310 nan 0.000 0.472 72 E N 1.306 121.477 120.200 -0.049 0.000 2.153 72 E HA -0.113 4.237 4.350 0.001 0.000 0.194 72 E C 1.967 178.547 176.600 -0.033 0.000 0.988 72 E CA 0.909 57.291 56.400 -0.029 0.000 0.811 72 E CB -0.118 29.570 29.700 -0.020 0.000 0.746 72 E HN 0.601 nan 8.360 nan 0.000 0.466 73 E N 0.048 120.214 120.200 -0.056 0.000 2.021 73 E HA -0.086 4.264 4.350 0.001 0.000 0.189 73 E C 1.996 178.537 176.600 -0.098 0.000 0.980 73 E CA 0.454 56.821 56.400 -0.054 0.000 0.803 73 E CB -0.040 29.633 29.700 -0.045 0.000 0.766 73 E HN 0.159 nan 8.360 nan 0.000 0.449 74 L N 0.876 121.953 121.223 -0.243 0.000 2.021 74 L HA -0.249 4.091 4.340 0.001 0.000 0.215 74 L C 2.722 179.530 176.870 -0.104 0.000 1.074 74 L CA 0.836 55.377 54.840 -0.498 0.000 0.760 74 L CB -0.536 40.899 42.059 -1.040 0.000 0.889 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 L N 0.660 121.903 121.223 0.032 0.000 2.263 75 L HA -0.220 4.120 4.340 0.001 0.000 0.216 75 L C 2.071 179.054 176.870 0.188 0.000 1.111 75 L CA 1.924 56.898 54.840 0.222 0.000 0.773 75 L CB -0.549 41.571 42.059 0.102 0.000 0.906 75 L HN 0.503 nan 8.230 nan 0.000 0.439 76 E N -2.387 117.874 120.200 0.102 0.000 2.569 76 E HA 0.129 4.480 4.350 0.001 0.000 0.205 76 E C -0.489 176.166 176.600 0.092 0.000 1.006 76 E CA -0.102 56.343 56.400 0.075 0.000 0.985 76 E CB -0.145 29.576 29.700 0.035 0.000 1.060 76 E HN 0.265 nan 8.360 nan 0.000 0.460 77 T N 1.919 116.555 114.554 0.137 0.000 3.053 77 T HA 0.276 4.626 4.350 0.001 0.000 0.363 77 T C 1.149 175.972 174.700 0.206 0.000 1.239 77 T CA -0.495 61.681 62.100 0.127 0.000 1.071 77 T CB 0.712 69.603 68.868 0.038 0.000 1.089 77 T HN 0.184 nan 8.240 nan 0.000 0.527 78 L N 1.161 122.494 121.223 0.183 0.000 2.089 78 L HA -0.210 4.130 4.340 0.001 0.000 0.213 78 L C 2.468 179.454 176.870 0.194 0.000 1.079 78 L CA 1.472 56.420 54.840 0.181 0.000 0.758 78 L CB -0.314 41.795 42.059 0.084 0.000 0.891 78 L HN 0.523 nan 8.230 nan 0.000 0.433 79 D N -0.141 120.391 120.400 0.221 0.000 2.123 79 D HA -0.269 4.371 4.640 0.001 0.000 0.196 79 D C 2.005 178.477 176.300 0.286 0.000 0.992 79 D CA 1.186 55.371 54.000 0.308 0.000 0.833 79 D CB -0.137 40.950 40.800 0.479 0.000 0.954 79 D HN 0.294 nan 8.370 nan 0.000 0.455 80 F N -0.195 119.586 119.950 -0.282 0.000 2.027 80 F HA -0.353 4.175 4.527 0.001 0.000 0.297 80 F C 1.877 177.352 175.800 -0.542 0.000 1.129 80 F CA 1.639 59.033 58.000 -1.011 0.000 1.195 80 F CB -0.449 37.697 39.000 -1.424 0.000 0.960 80 F HN 0.036 nan 8.300 nan 0.000 0.485 81 Y N 0.252 120.308 120.300 -0.408 0.000 2.403 81 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 81 Y C 2.517 178.281 175.900 -0.226 0.000 1.143 81 Y CA 1.199 59.036 58.100 -0.438 0.000 1.257 81 Y CB -0.578 37.728 38.460 -0.257 0.000 0.984 81 Y HN 0.028 nan 8.280 nan 0.000 0.550 82 R N -0.069 120.445 120.500 0.024 0.000 2.073 82 R HA -0.136 4.204 4.340 0.001 0.000 0.229 82 R C 1.464 177.783 176.300 0.033 0.000 1.120 82 R CA 1.431 57.557 56.100 0.044 0.000 0.967 82 R CB -0.250 30.104 30.300 0.090 0.000 0.862 82 R HN 0.331 nan 8.270 nan 0.000 0.436 83 D N 0.578 121.028 120.400 0.084 0.000 2.219 83 D HA -0.087 4.554 4.640 0.001 0.000 0.205 83 D C 1.817 178.157 176.300 0.067 0.000 0.970 83 D CA 0.936 55.026 54.000 0.150 0.000 0.851 83 D CB 0.097 41.156 40.800 0.431 0.000 0.943 83 D HN 0.245 nan 8.370 nan 0.000 0.488 84 I N 0.240 120.766 120.570 -0.074 0.000 2.333 84 I HA -0.142 4.028 4.170 0.001 0.000 0.246 84 I C 2.249 178.349 176.117 -0.029 0.000 1.106 84 I CA 0.471 61.751 61.300 -0.033 0.000 1.411 84 I CB 0.111 37.929 38.000 -0.304 0.000 1.082 84 I HN -0.088 nan 8.210 nan 0.000 0.420 85 I N -0.202 120.331 120.570 -0.062 0.000 2.353 85 I HA -0.190 3.980 4.170 0.001 0.000 0.248 85 I C 1.652 177.712 176.117 -0.095 0.000 1.119 85 I CA 1.222 62.485 61.300 -0.061 0.000 1.417 85 I CB -0.020 37.947 38.000 -0.054 0.000 1.078 85 I HN 0.035 nan 8.210 nan 0.000 0.421 86 S N 0.180 115.816 115.700 -0.106 0.000 2.602 86 S HA 0.275 4.745 4.470 0.001 0.000 0.240 86 S C 0.734 175.194 174.600 -0.234 0.000 0.992 86 S CA -0.270 57.852 58.200 -0.129 0.000 0.971 86 S CB 0.348 63.517 63.200 -0.052 0.000 0.855 86 S HN 0.423 nan 8.310 nan 0.000 0.481 87 G N 3.246 111.786 108.800 -0.433 0.000 2.594 87 G HA2 0.254 4.214 3.960 0.001 0.000 0.243 87 G HA3 0.254 4.214 3.960 0.001 0.000 0.243 87 G C -2.118 172.217 174.900 -0.941 0.000 1.229 87 G CA -1.107 43.564 45.100 -0.715 0.000 0.843 87 G HN 0.083 nan 8.290 nan 0.000 0.578 88 P HA 0.127 nan 4.420 nan 0.000 0.246 88 P C -0.989 176.329 177.300 0.031 0.000 1.675 88 P CA 0.300 63.306 63.100 -0.157 0.000 0.908 88 P CB -0.963 30.762 31.700 0.042 0.000 1.890 89 F N -3.272 116.715 119.950 0.063 0.000 2.773 89 F HA 0.540 5.068 4.527 0.001 0.000 0.314 89 F C -0.518 175.330 175.800 0.079 0.000 1.160 89 F CA -1.760 56.279 58.000 0.064 0.000 0.920 89 F CB 0.760 39.804 39.000 0.074 0.000 1.323 89 F HN -0.286 nan 8.300 nan 0.000 0.457 90 E N 0.663 121.094 120.200 0.385 0.000 2.349 90 E HA 0.528 4.879 4.350 0.001 0.000 0.265 90 E C -1.364 175.507 176.600 0.451 0.000 1.064 90 E CA -0.756 55.850 56.400 0.343 0.000 0.886 90 E CB 1.199 31.108 29.700 0.348 0.000 1.036 90 E HN 0.507 nan 8.360 nan 0.000 0.413 91 K N 1.868 122.468 120.400 0.333 0.000 2.427 91 K HA 0.439 4.759 4.320 0.001 0.000 0.252 91 K C -1.460 175.247 176.600 0.179 0.000 0.931 91 K CA -0.700 55.748 56.287 0.268 0.000 0.793 91 K CB 1.662 34.270 32.500 0.181 0.000 1.211 91 K HN 0.162 nan 8.250 nan 0.000 0.426 92 L N 4.006 125.285 121.223 0.093 0.000 2.342 92 L HA 0.542 4.883 4.340 0.001 0.000 0.276 92 L C -1.500 175.478 176.870 0.180 0.000 0.997 92 L CA -0.425 54.418 54.840 0.005 0.000 0.838 92 L CB 0.744 42.532 42.059 -0.452 0.000 1.224 92 L HN 0.647 nan 8.230 nan 0.000 0.416 93 I N 5.079 125.782 120.570 0.222 0.000 2.325 93 I HA 0.443 4.613 4.170 0.001 0.000 0.291 93 I C 0.157 176.411 176.117 0.227 0.000 1.019 93 I CA -0.303 61.148 61.300 0.252 0.000 1.302 93 I CB 0.810 38.961 38.000 0.251 0.000 1.401 93 I HN 0.495 nan 8.210 nan 0.000 0.485 94 R N 5.058 125.665 120.500 0.178 0.000 2.437 94 R HA 0.618 4.958 4.340 0.001 0.000 0.310 94 R C -0.714 175.581 176.300 -0.008 0.000 0.955 94 R CA -0.542 55.463 56.100 -0.158 0.000 0.851 94 R CB 1.876 32.040 30.300 -0.226 0.000 1.161 94 R HN 0.820 nan 8.270 nan 0.000 0.446 95 G N 1.830 110.521 108.800 -0.181 0.000 2.557 95 G HA2 0.424 4.384 3.960 0.001 0.000 0.310 95 G HA3 0.424 4.384 3.960 0.001 0.000 0.310 95 G C -1.063 173.692 174.900 -0.240 0.000 1.328 95 G CA -0.228 44.825 45.100 -0.079 0.000 0.945 95 G HN 0.508 nan 8.290 nan 0.000 0.494 96 S N 1.000 116.642 115.700 -0.096 0.000 2.532 96 S HA 0.593 5.063 4.470 0.001 0.000 0.301 96 S C -0.341 174.215 174.600 -0.074 0.000 1.083 96 S CA -0.813 57.314 58.200 -0.121 0.000 1.025 96 S CB 1.911 65.073 63.200 -0.062 0.000 1.056 96 S HN 0.434 nan 8.310 nan 0.000 0.494 97 K N 1.550 121.900 120.400 -0.083 0.000 2.205 97 K HA 0.480 4.801 4.320 0.001 0.000 0.279 97 K C 0.538 177.140 176.600 0.004 0.000 1.027 97 K CA -0.260 56.004 56.287 -0.039 0.000 0.932 97 K CB 0.441 32.923 32.500 -0.030 0.000 1.032 97 K HN 0.492 nan 8.250 nan 0.000 0.466 98 I N 0.929 121.510 120.570 0.019 0.000 2.729 98 I HA 0.060 4.230 4.170 0.001 0.000 0.256 98 I C 0.466 176.574 176.117 -0.015 0.000 1.115 98 I CA 0.364 61.678 61.300 0.025 0.000 1.446 98 I CB 0.269 38.305 38.000 0.060 0.000 1.176 98 I HN 0.289 nan 8.210 nan 0.000 0.446 99 R N 2.058 122.515 120.500 -0.072 0.000 2.532 99 R HA 0.243 4.584 4.340 0.001 0.000 0.295 99 R C -0.324 175.876 176.300 -0.165 0.000 0.968 99 R CA -0.543 55.460 56.100 -0.163 0.000 0.916 99 R CB 1.483 31.574 30.300 -0.348 0.000 1.124 99 R HN 0.183 nan 8.270 nan 0.000 0.463 100 E N 3.994 124.126 120.200 -0.112 0.000 2.324 100 E HA 0.132 4.482 4.350 0.001 0.000 0.271 100 E C -1.037 175.533 176.600 -0.050 0.000 1.028 100 E CA -0.131 56.241 56.400 -0.045 0.000 0.890 100 E CB 0.674 30.364 29.700 -0.016 0.000 1.004 100 E HN 0.311 nan 8.360 nan 0.000 0.431 101 L N 3.259 124.516 121.223 0.055 0.000 2.346 101 L HA 0.302 4.642 4.340 0.001 0.000 0.274 101 L C 0.363 177.350 176.870 0.196 0.000 1.007 101 L CA -0.786 54.122 54.840 0.114 0.000 0.818 101 L CB 2.040 44.216 42.059 0.195 0.000 1.284 101 L HN 0.791 nan 8.230 nan 0.000 0.424 102 S N 0.873 116.659 115.700 0.143 0.000 2.617 102 S HA 0.264 4.735 4.470 0.001 0.000 0.259 102 S C 1.206 175.940 174.600 0.223 0.000 1.301 102 S CA -0.003 58.258 58.200 0.101 0.000 0.984 102 S CB 1.214 64.451 63.200 0.062 0.000 0.954 102 S HN 0.767 nan 8.310 nan 0.000 0.572 103 G N 0.857 109.731 108.800 0.124 0.000 2.414 103 G HA2 -0.030 3.931 3.960 0.001 0.000 0.215 103 G HA3 -0.030 3.931 3.960 0.001 0.000 0.215 103 G C -1.101 174.014 174.900 0.359 0.000 1.188 103 G CA 0.616 45.893 45.100 0.296 0.000 0.783 103 G HN 0.654 nan 8.290 nan 0.000 0.537 104 P HA 0.023 nan 4.420 nan 0.000 0.220 104 P C 1.556 178.931 177.300 0.124 0.000 1.148 104 P CA 1.034 64.224 63.100 0.150 0.000 0.803 104 P CB 0.067 31.828 31.700 0.101 0.000 0.782 105 E N -1.609 118.685 120.200 0.157 0.000 2.051 105 E HA -0.231 4.119 4.350 0.001 0.000 0.192 105 E C 1.905 178.605 176.600 0.166 0.000 0.991 105 E CA 1.097 57.586 56.400 0.148 0.000 0.799 105 E CB -0.667 29.131 29.700 0.163 0.000 0.748 105 E HN 0.301 nan 8.360 nan 0.000 0.449 106 Y N 2.249 122.618 120.300 0.115 0.000 2.090 106 Y HA -0.280 4.271 4.550 0.001 0.000 0.274 106 Y C 2.740 178.607 175.900 -0.054 0.000 1.110 106 Y CA 1.948 60.089 58.100 0.069 0.000 1.092 106 Y CB -0.800 37.732 38.460 0.120 0.000 0.992 106 Y HN 0.049 nan 8.280 nan 0.000 0.479 107 S N 1.120 116.652 115.700 -0.280 0.000 2.422 107 S HA -0.422 4.048 4.470 0.001 0.000 0.241 107 S C 2.147 176.552 174.600 -0.325 0.000 1.076 107 S CA 1.677 59.568 58.200 -0.516 0.000 1.066 107 S CB -1.071 61.853 63.200 -0.460 0.000 0.890 107 S HN 0.632 nan 8.310 nan 0.000 0.465 108 R N 1.716 122.108 120.500 -0.181 0.000 2.264 108 R HA -0.263 4.077 4.340 0.001 0.000 0.223 108 R C 2.408 178.596 176.300 -0.186 0.000 1.090 108 R CA 2.316 58.337 56.100 -0.132 0.000 0.857 108 R CB -0.558 29.704 30.300 -0.062 0.000 0.835 108 R HN 0.548 nan 8.270 nan 0.000 0.428 109 K N -0.294 119.991 120.400 -0.192 0.000 2.001 109 K HA -0.181 4.140 4.320 0.001 0.000 0.214 109 K C 2.069 178.521 176.600 -0.248 0.000 1.050 109 K CA 2.269 58.440 56.287 -0.194 0.000 0.934 109 K CB -0.314 32.083 32.500 -0.172 0.000 0.718 109 K HN 0.200 nan 8.250 nan 0.000 0.443 110 V N 1.606 121.315 119.914 -0.341 0.000 2.252 110 V HA -0.388 3.732 4.120 0.001 0.000 0.255 110 V C 2.464 178.352 176.094 -0.344 0.000 1.071 110 V CA 2.509 64.606 62.300 -0.338 0.000 1.050 110 V CB -0.452 31.143 31.823 -0.381 0.000 0.654 110 V HN 0.454 nan 8.190 nan 0.000 0.448 111 M N -1.038 118.322 119.600 -0.401 0.000 2.149 111 M HA -0.219 4.262 4.480 0.001 0.000 0.261 111 M C 2.179 178.304 176.300 -0.291 0.000 1.064 111 M CA 1.913 56.950 55.300 -0.438 0.000 1.102 111 M CB -0.529 31.844 32.600 -0.377 0.000 1.369 111 M HN 0.433 nan 8.290 nan 0.000 0.408 112 E N 0.423 120.485 120.200 -0.230 0.000 2.012 112 E HA -0.202 4.148 4.350 0.001 0.000 0.197 112 E C 1.704 178.192 176.600 -0.186 0.000 1.007 112 E CA 1.392 57.678 56.400 -0.189 0.000 0.816 112 E CB -0.277 29.330 29.700 -0.154 0.000 0.762 112 E HN 0.499 nan 8.360 nan 0.000 0.451 113 N N 0.555 119.151 118.700 -0.172 0.000 2.192 113 N HA -0.163 4.578 4.740 0.001 0.000 0.188 113 N C 1.821 177.260 175.510 -0.119 0.000 1.013 113 N CA 0.932 53.901 53.050 -0.137 0.000 0.863 113 N CB -0.664 37.743 38.487 -0.133 0.000 0.990 113 N HN 0.227 nan 8.380 nan 0.000 0.430 114 C N 0.014 119.213 119.300 -0.168 0.000 2.462 114 C HA 0.012 4.473 4.460 0.001 0.000 0.278 114 C C 2.860 177.777 174.990 -0.121 0.000 1.253 114 C CA 0.203 59.145 59.018 -0.127 0.000 1.713 114 C CB -0.838 26.773 27.740 -0.215 0.000 2.049 114 C HN 0.235 nan 8.230 nan 0.000 0.477 115 V N 1.604 121.375 119.914 -0.238 0.000 2.343 115 V HA -0.213 3.908 4.120 0.001 0.000 0.247 115 V C 2.704 178.581 176.094 -0.363 0.000 1.051 115 V CA 2.215 64.251 62.300 -0.439 0.000 1.036 115 V CB -1.413 30.107 31.823 -0.506 0.000 0.654 115 V HN 0.599 nan 8.190 nan 0.000 0.451 116 A N 0.009 122.690 122.820 -0.232 0.000 1.883 116 A HA -0.326 3.994 4.320 0.001 0.000 0.217 116 A C 2.156 179.658 177.584 -0.137 0.000 1.186 116 A CA 2.540 54.471 52.037 -0.176 0.000 0.624 116 A CB -0.866 18.054 19.000 -0.132 0.000 0.822 116 A HN 0.796 nan 8.150 nan 0.000 0.444 117 H N -0.271 118.718 119.070 -0.134 0.000 2.326 117 H HA 0.032 4.589 4.556 0.001 0.000 0.301 117 H C 1.728 177.022 175.328 -0.057 0.000 1.081 117 H CA 1.808 57.809 56.048 -0.078 0.000 1.334 117 H CB -0.359 29.371 29.762 -0.055 0.000 1.385 117 H HN 0.333 nan 8.280 nan 0.000 0.504 118 L N 0.239 121.332 121.223 -0.217 0.000 2.042 118 L HA -0.197 4.143 4.340 0.001 0.000 0.210 118 L C 2.643 179.420 176.870 -0.155 0.000 1.076 118 L CA 1.757 56.505 54.840 -0.153 0.000 0.749 118 L CB -0.379 41.726 42.059 0.076 0.000 0.893 118 L HN 0.304 nan 8.230 nan 0.000 0.432 119 K N -0.248 120.034 120.400 -0.196 0.000 2.007 119 K HA -0.128 4.192 4.320 0.001 0.000 0.206 119 K C 2.342 178.862 176.600 -0.132 0.000 1.047 119 K CA 1.577 57.785 56.287 -0.132 0.000 0.937 119 K CB -0.211 32.176 32.500 -0.189 0.000 0.718 119 K HN 0.329 nan 8.250 nan 0.000 0.438 120 S N 0.875 116.469 115.700 -0.177 0.000 2.465 120 S HA -0.098 4.373 4.470 0.001 0.000 0.241 120 S C 1.757 176.274 174.600 -0.139 0.000 1.000 120 S CA 1.333 59.443 58.200 -0.150 0.000 0.964 120 S CB -0.470 62.635 63.200 -0.159 0.000 0.763 120 S HN 0.190 nan 8.310 nan 0.000 0.512 121 V N -3.122 116.673 119.914 -0.199 0.000 3.578 121 V HA 0.669 4.789 4.120 0.001 0.000 0.290 121 V C 1.261 177.308 176.094 -0.079 0.000 1.376 121 V CA -0.017 62.195 62.300 -0.146 0.000 1.083 121 V CB -0.879 30.801 31.823 -0.238 0.000 0.911 121 V HN 0.776 nan 8.190 nan 0.000 0.433 122 G N 1.867 110.630 108.800 -0.062 0.000 2.246 122 G HA2 -0.217 3.743 3.960 0.001 0.000 0.273 122 G HA3 -0.217 3.743 3.960 0.001 0.000 0.273 122 G C 0.348 175.251 174.900 0.005 0.000 1.055 122 G CA 0.822 45.913 45.100 -0.016 0.000 0.851 122 G HN 1.636 nan 8.290 nan 0.000 0.500 123 T N -3.763 110.801 114.554 0.017 0.000 3.732 123 T HA 0.473 4.824 4.350 0.001 0.000 0.234 123 T C -0.279 174.490 174.700 0.115 0.000 1.146 123 T CA -0.505 61.621 62.100 0.044 0.000 1.454 123 T CB 0.385 69.275 68.868 0.036 0.000 0.910 123 T HN 0.854 nan 8.240 nan 0.000 0.640 124 Y N 1.278 121.559 120.300 -0.031 0.000 2.629 124 Y HA 0.608 5.159 4.550 0.001 0.000 0.282 124 Y C 0.960 176.853 175.900 -0.012 0.000 0.994 124 Y CA -1.392 56.695 58.100 -0.023 0.000 1.126 124 Y CB 0.134 38.571 38.460 -0.038 0.000 1.187 124 Y HN 0.583 nan 8.280 nan 0.000 0.600 125 G N 0.503 109.199 108.800 -0.174 0.000 2.466 125 G HA2 -0.109 3.852 3.960 0.001 0.000 0.279 125 G HA3 -0.109 3.852 3.960 0.001 0.000 0.279 125 G C 0.709 175.432 174.900 -0.295 0.000 1.410 125 G CA 0.409 45.402 45.100 -0.178 0.000 1.065 125 G HN 0.349 nan 8.290 nan 0.000 0.547 126 D N -0.170 120.122 120.400 -0.179 0.000 2.097 126 D HA -0.090 4.551 4.640 0.001 0.000 0.197 126 D C 2.793 178.997 176.300 -0.161 0.000 0.984 126 D CA 1.455 55.354 54.000 -0.168 0.000 0.826 126 D CB -0.657 40.090 40.800 -0.088 0.000 0.973 126 D HN 0.340 nan 8.370 nan 0.000 0.460 127 A N 1.276 124.029 122.820 -0.110 0.000 1.903 127 A HA -0.269 4.051 4.320 0.001 0.000 0.219 127 A C 2.097 179.634 177.584 -0.077 0.000 1.191 127 A CA 2.014 54.011 52.037 -0.067 0.000 0.638 127 A CB -0.624 18.354 19.000 -0.036 0.000 0.823 127 A HN 0.112 nan 8.150 nan 0.000 0.451 128 E N -0.160 119.955 120.200 -0.141 0.000 2.110 128 E HA 0.014 4.364 4.350 0.001 0.000 0.193 128 E C 2.192 178.703 176.600 -0.149 0.000 0.988 128 E CA 1.239 57.571 56.400 -0.113 0.000 0.804 128 E CB -0.498 29.131 29.700 -0.119 0.000 0.745 128 E HN 0.607 nan 8.360 nan 0.000 0.458 129 A N 0.949 123.533 122.820 -0.393 0.000 1.930 129 A HA -0.221 4.100 4.320 0.001 0.000 0.217 129 A C 1.878 179.450 177.584 -0.020 0.000 1.175 129 A CA 1.556 53.447 52.037 -0.243 0.000 0.627 129 A CB -0.364 18.447 19.000 -0.315 0.000 0.815 129 A HN 0.235 nan 8.150 nan 0.000 0.443 130 E N -0.159 120.023 120.200 -0.029 0.000 2.112 130 E HA 0.024 4.375 4.350 0.001 0.000 0.190 130 E C 2.262 178.909 176.600 0.079 0.000 0.979 130 E CA 0.707 57.124 56.400 0.027 0.000 0.814 130 E CB -0.265 29.441 29.700 0.011 0.000 0.762 130 E HN 0.593 nan 8.360 nan 0.000 0.460 131 A N 1.436 124.306 122.820 0.083 0.000 1.902 131 A HA -0.160 4.160 4.320 0.001 0.000 0.217 131 A C 2.122 179.842 177.584 0.227 0.000 1.181 131 A CA 1.214 53.339 52.037 0.146 0.000 0.623 131 A CB -0.241 18.840 19.000 0.135 0.000 0.818 131 A HN 0.100 nan 8.150 nan 0.000 0.443 132 M N -0.904 118.814 119.600 0.196 0.000 2.394 132 M HA -0.064 4.417 4.480 0.001 0.000 0.264 132 M C 2.085 178.520 176.300 0.225 0.000 1.073 132 M CA 1.406 56.826 55.300 0.201 0.000 1.111 132 M CB -1.027 31.653 32.600 0.134 0.000 1.401 132 M HN 0.604 nan 8.290 nan 0.000 0.448 133 Q N 0.961 120.870 119.800 0.181 0.000 2.083 133 Q HA -0.102 4.238 4.340 0.001 0.000 0.198 133 Q C 1.985 178.106 176.000 0.202 0.000 0.969 133 Q CA 1.746 57.646 55.803 0.162 0.000 0.838 133 Q CB -0.135 28.670 28.738 0.111 0.000 0.900 133 Q HN 0.445 nan 8.270 nan 0.000 0.436 134 K N -0.905 119.621 120.400 0.210 0.000 2.025 134 K HA -0.130 4.190 4.320 0.001 0.000 0.207 134 K C 1.977 178.758 176.600 0.302 0.000 1.049 134 K CA 1.226 57.637 56.287 0.206 0.000 0.933 134 K CB -0.428 32.173 32.500 0.169 0.000 0.714 134 K HN 0.311 nan 8.250 nan 0.000 0.438 135 F N 0.984 121.060 119.950 0.210 0.000 2.154 135 F HA -0.303 4.224 4.527 0.001 0.000 0.301 135 F C 1.932 177.964 175.800 0.386 0.000 1.087 135 F CA 1.478 59.666 58.000 0.313 0.000 1.274 135 F CB -0.044 39.121 39.000 0.275 0.000 1.009 135 F HN 0.131 nan 8.300 nan 0.000 0.485 136 A N -0.410 122.758 122.820 0.580 0.000 1.897 136 A HA -0.147 4.174 4.320 0.001 0.000 0.215 136 A C 1.910 179.695 177.584 0.334 0.000 1.181 136 A CA 1.520 53.812 52.037 0.425 0.000 0.620 136 A CB -0.744 18.404 19.000 0.248 0.000 0.821 136 A HN 0.386 nan 8.150 nan 0.000 0.443 137 E N 0.170 120.521 120.200 0.250 0.000 2.118 137 E HA -0.084 4.267 4.350 0.001 0.000 0.195 137 E C 2.083 178.771 176.600 0.147 0.000 0.992 137 E CA 1.314 57.814 56.400 0.166 0.000 0.804 137 E CB -0.403 29.373 29.700 0.126 0.000 0.741 137 E HN 0.537 nan 8.360 nan 0.000 0.458 138 A N -0.763 122.169 122.820 0.186 0.000 1.969 138 A HA -0.125 4.196 4.320 0.001 0.000 0.218 138 A C 1.847 179.383 177.584 -0.079 0.000 1.169 138 A CA 1.090 53.185 52.037 0.098 0.000 0.635 138 A CB -0.608 18.466 19.000 0.125 0.000 0.810 138 A HN 0.290 nan 8.150 nan 0.000 0.445 139 F N -0.111 119.852 119.950 0.022 0.000 2.416 139 F HA 0.075 4.602 4.527 0.001 0.000 0.296 139 F C 2.153 177.878 175.800 -0.125 0.000 1.099 139 F CA 0.953 58.889 58.000 -0.107 0.000 1.427 139 F CB -0.030 39.074 39.000 0.172 0.000 1.079 139 F HN 0.078 nan 8.300 nan 0.000 0.536 140 K N 0.424 120.904 120.400 0.134 0.000 2.059 140 K HA -0.179 4.142 4.320 0.001 0.000 0.212 140 K C -0.624 175.954 176.600 -0.038 0.000 1.050 140 K CA 1.780 58.101 56.287 0.056 0.000 0.927 140 K CB -1.480 31.058 32.500 0.064 0.000 0.714 140 K HN 0.242 nan 8.250 nan 0.000 0.447 141 P HA 0.043 nan 4.420 nan 0.000 0.249 141 P C -0.131 177.035 177.300 -0.224 0.000 1.229 141 P CA 0.467 63.491 63.100 -0.127 0.000 0.788 141 P CB 0.260 31.899 31.700 -0.102 0.000 1.072 142 V N 0.905 120.612 119.914 -0.344 0.000 2.834 142 V HA 0.422 4.542 4.120 0.001 0.000 0.313 142 V C 0.092 175.883 176.094 -0.506 0.000 1.060 142 V CA -0.529 61.434 62.300 -0.561 0.000 0.989 142 V CB 1.461 32.635 31.823 -1.083 0.000 1.041 142 V HN 0.046 nan 8.190 nan 0.000 0.459 143 N N 0.923 119.249 118.700 -0.623 0.000 2.277 143 N HA 0.529 5.269 4.740 0.001 0.000 0.286 143 N C -1.627 173.496 175.510 -0.645 0.000 1.140 143 N CA -0.539 52.239 53.050 -0.452 0.000 0.799 143 N CB 1.628 39.983 38.487 -0.218 0.000 1.596 143 N HN 0.421 nan 8.380 nan 0.000 0.473 144 F N 3.149 123.077 119.950 -0.036 0.000 2.363 144 F HA 0.422 4.950 4.527 0.001 0.000 0.366 144 F C -1.829 173.944 175.800 -0.044 0.000 1.083 144 F CA -1.514 56.461 58.000 -0.042 0.000 1.176 144 F CB 1.367 40.334 39.000 -0.055 0.000 1.432 144 F HN 0.219 nan 8.300 nan 0.000 0.482 145 P HA 0.134 nan 4.420 nan 0.000 0.272 145 P C -2.664 174.668 177.300 0.053 0.000 1.240 145 P CA -1.711 61.415 63.100 0.042 0.000 0.791 145 P CB 0.165 31.871 31.700 0.010 0.000 0.978 146 P HA -0.026 nan 4.420 nan 0.000 0.261 146 P C 1.092 178.406 177.300 0.024 0.000 1.173 146 P CA 1.847 64.956 63.100 0.015 0.000 0.760 146 P CB -0.430 31.271 31.700 0.002 0.000 0.783 147 G N 1.872 110.686 108.800 0.023 0.000 2.258 147 G HA2 -0.194 3.767 3.960 0.001 0.000 0.233 147 G HA3 -0.194 3.767 3.960 0.001 0.000 0.233 147 G C 0.456 175.374 174.900 0.030 0.000 1.006 147 G CA -0.011 45.102 45.100 0.021 0.000 0.620 147 G HN 0.848 nan 8.290 nan 0.000 0.511 148 A N 0.104 122.965 122.820 0.070 0.000 2.386 148 A HA 0.777 5.097 4.320 0.001 0.000 0.248 148 A C 0.623 178.263 177.584 0.093 0.000 1.082 148 A CA 1.256 53.377 52.037 0.141 0.000 0.789 148 A CB 0.603 19.754 19.000 0.252 0.000 1.025 148 A HN 1.304 nan 8.150 nan 0.000 0.490 149 S N -0.909 114.851 115.700 0.100 0.000 2.667 149 S HA 0.682 5.152 4.470 0.001 0.000 0.292 149 S C -0.787 173.744 174.600 -0.114 0.000 1.126 149 S CA -0.494 57.613 58.200 -0.155 0.000 0.881 149 S CB 1.646 64.658 63.200 -0.313 0.000 1.132 149 S HN 1.507 nan 8.310 nan 0.000 0.492 150 V N 1.285 120.930 119.914 -0.448 0.000 2.735 150 V HA 0.779 4.899 4.120 0.001 0.000 0.310 150 V C -2.167 173.543 176.094 -0.640 0.000 1.061 150 V CA -0.717 61.360 62.300 -0.373 0.000 0.913 150 V CB 1.334 32.946 31.823 -0.351 0.000 1.005 150 V HN 0.771 nan 8.190 nan 0.000 0.428 151 F N 6.098 125.786 119.950 -0.438 0.000 2.445 151 F HA 0.558 5.085 4.527 0.001 0.000 0.348 151 F C -0.783 174.798 175.800 -0.365 0.000 1.125 151 F CA -0.438 57.374 58.000 -0.314 0.000 0.983 151 F CB 1.635 40.471 39.000 -0.274 0.000 1.198 151 F HN 0.456 nan 8.300 nan 0.000 0.436 152 Y N 2.827 123.170 120.300 0.072 0.000 2.454 152 Y HA 0.354 4.905 4.550 0.001 0.000 0.345 152 Y C 0.481 176.419 175.900 0.063 0.000 0.970 152 Y CA -0.623 57.514 58.100 0.062 0.000 1.204 152 Y CB 0.840 39.369 38.460 0.114 0.000 1.122 152 Y HN 0.413 nan 8.280 nan 0.000 0.514 153 R N 3.800 124.390 120.500 0.150 0.000 2.230 153 R HA 0.166 4.506 4.340 0.001 0.000 0.337 153 R C -0.506 175.872 176.300 0.129 0.000 1.063 153 R CA -0.446 55.719 56.100 0.109 0.000 0.935 153 R CB 0.464 30.792 30.300 0.047 0.000 1.121 153 R HN 0.690 nan 8.270 nan 0.000 0.486 154 Q N 3.598 123.484 119.800 0.144 0.000 2.402 154 Q HA 0.061 4.401 4.340 0.001 0.000 0.238 154 Q C -0.747 175.317 176.000 0.107 0.000 1.126 154 Q CA -0.078 55.798 55.803 0.121 0.000 0.904 154 Q CB 0.906 29.705 28.738 0.102 0.000 1.357 154 Q HN 0.586 nan 8.270 nan 0.000 0.491 155 S N 4.234 119.989 115.700 0.092 0.000 2.564 155 S HA 0.233 4.704 4.470 0.001 0.000 0.278 155 S C -1.735 172.894 174.600 0.049 0.000 1.333 155 S CA -1.346 56.901 58.200 0.078 0.000 1.048 155 S CB 0.758 63.997 63.200 0.066 0.000 0.900 155 S HN 0.577 nan 8.310 nan 0.000 0.505 156 P HA 0.114 nan 4.420 nan 0.000 0.241 156 P C -0.119 177.185 177.300 0.006 0.000 1.191 156 P CA 0.563 63.659 63.100 -0.006 0.000 0.771 156 P CB 0.023 31.713 31.700 -0.017 0.000 0.929 157 D N -0.249 120.166 120.400 0.025 0.000 2.395 157 D HA 0.184 4.824 4.640 0.001 0.000 0.226 157 D C 1.098 177.416 176.300 0.030 0.000 1.146 157 D CA 0.166 54.181 54.000 0.026 0.000 0.830 157 D CB -0.290 40.527 40.800 0.029 0.000 0.958 157 D HN 0.098 nan 8.370 nan 0.000 0.501 158 G N 1.592 110.411 108.800 0.033 0.000 2.256 158 G HA2 -0.267 3.693 3.960 0.001 0.000 0.272 158 G HA3 -0.267 3.693 3.960 0.001 0.000 0.272 158 G C 0.072 175.004 174.900 0.054 0.000 1.076 158 G CA -0.199 44.926 45.100 0.042 0.000 0.882 158 G HN 0.382 nan 8.290 nan 0.000 0.497 159 I N -0.625 119.980 120.570 0.059 0.000 2.608 159 I HA 0.567 4.737 4.170 0.001 0.000 0.295 159 I C -0.516 175.652 176.117 0.084 0.000 1.049 159 I CA -1.266 60.074 61.300 0.067 0.000 1.063 159 I CB 2.047 40.079 38.000 0.053 0.000 1.248 159 I HN 0.063 nan 8.210 nan 0.000 0.424 160 L N 5.292 126.574 121.223 0.098 0.000 2.345 160 L HA 0.686 5.026 4.340 0.001 0.000 0.274 160 L C -0.114 176.802 176.870 0.078 0.000 0.999 160 L CA 0.015 54.929 54.840 0.123 0.000 0.849 160 L CB 1.248 43.421 42.059 0.190 0.000 1.220 160 L HN 0.606 nan 8.230 nan 0.000 0.422 161 G N 6.046 114.876 108.800 0.050 0.000 2.322 161 G HA2 0.562 4.523 3.960 0.001 0.000 0.309 161 G HA3 0.562 4.523 3.960 0.001 0.000 0.309 161 G C -0.930 173.912 174.900 -0.097 0.000 1.121 161 G CA -0.520 44.568 45.100 -0.020 0.000 0.886 161 G HN 0.569 nan 8.290 nan 0.000 0.447 162 L N 1.641 122.739 121.223 -0.209 0.000 2.325 162 L HA 0.675 5.016 4.340 0.001 0.000 0.278 162 L C 0.088 176.580 176.870 -0.631 0.000 1.023 162 L CA -0.587 53.974 54.840 -0.463 0.000 0.811 162 L CB 2.060 43.821 42.059 -0.496 0.000 1.249 162 L HN 0.431 nan 8.230 nan 0.000 0.431 163 S N 1.595 116.750 115.700 -0.909 0.000 2.536 163 S HA 0.694 5.164 4.470 0.001 0.000 0.271 163 S C -1.158 172.850 174.600 -0.986 0.000 1.134 163 S CA -0.578 57.155 58.200 -0.778 0.000 0.897 163 S CB 1.595 64.592 63.200 -0.337 0.000 1.094 163 S HN 0.299 nan 8.310 nan 0.000 0.473 164 F N 1.351 121.285 119.950 -0.026 0.000 2.507 164 F HA 0.696 5.224 4.527 0.001 0.000 0.325 164 F C 0.519 176.364 175.800 0.074 0.000 1.116 164 F CA -0.621 57.407 58.000 0.047 0.000 0.930 164 F CB 1.991 40.952 39.000 -0.065 0.000 1.146 164 F HN 0.491 nan 8.300 nan 0.000 0.447 165 S N 2.744 118.624 115.700 0.300 0.000 2.568 165 S HA 0.544 5.015 4.470 0.001 0.000 0.302 165 S C -2.223 172.475 174.600 0.164 0.000 1.082 165 S CA -1.796 56.523 58.200 0.197 0.000 1.009 165 S CB 1.859 65.205 63.200 0.243 0.000 1.069 165 S HN 0.322 nan 8.310 nan 0.000 0.500 166 P HA 0.135 nan 4.420 nan 0.000 0.229 166 P C -0.601 176.739 177.300 0.067 0.000 1.160 166 P CA 0.784 63.921 63.100 0.062 0.000 0.777 166 P CB 0.085 31.801 31.700 0.026 0.000 0.814 167 D N -3.474 116.971 120.400 0.074 0.000 3.402 167 D HA 0.096 4.737 4.640 0.001 0.000 0.287 167 D C 0.542 176.883 176.300 0.068 0.000 1.365 167 D CA -0.253 53.780 54.000 0.054 0.000 1.012 167 D CB -0.796 40.023 40.800 0.031 0.000 1.325 167 D HN -0.233 nan 8.370 nan 0.000 0.627 168 T N -2.446 112.132 114.554 0.040 0.000 3.144 168 T HA 0.232 4.583 4.350 0.001 0.000 0.249 168 T C 0.601 175.370 174.700 0.115 0.000 1.089 168 T CA 0.038 62.164 62.100 0.043 0.000 0.989 168 T CB -0.783 68.057 68.868 -0.046 0.000 0.992 168 T HN 0.487 nan 8.240 nan 0.000 0.540 169 S N 1.347 117.091 115.700 0.073 0.000 2.562 169 S HA 0.535 5.005 4.470 0.001 0.000 0.275 169 S C 0.060 174.590 174.600 -0.118 0.000 1.281 169 S CA -0.996 57.195 58.200 -0.015 0.000 1.045 169 S CB 0.184 63.361 63.200 -0.038 0.000 0.962 169 S HN 0.402 nan 8.310 nan 0.000 0.503 170 I N 4.695 125.042 120.570 -0.373 0.000 2.505 170 I HA 0.203 4.373 4.170 0.001 0.000 0.287 170 I C -1.622 174.222 176.117 -0.454 0.000 1.104 170 I CA -1.804 59.002 61.300 -0.822 0.000 1.387 170 I CB 0.202 37.717 38.000 -0.809 0.000 1.404 170 I HN 0.540 nan 8.210 nan 0.000 0.528 171 P HA 0.056 nan 4.420 nan 0.000 0.269 171 P C -0.094 177.083 177.300 -0.205 0.000 1.215 171 P CA -0.107 62.864 63.100 -0.215 0.000 0.780 171 P CB 0.857 32.466 31.700 -0.151 0.000 0.898 172 E N 0.258 120.377 120.200 -0.135 0.000 2.427 172 E HA -0.021 4.330 4.350 0.001 0.000 0.196 172 E C 0.260 176.802 176.600 -0.095 0.000 1.028 172 E CA 0.932 57.267 56.400 -0.109 0.000 0.864 172 E CB 0.049 29.703 29.700 -0.078 0.000 0.813 172 E HN 0.397 nan 8.360 nan 0.000 0.514 173 K N 0.466 120.806 120.400 -0.099 0.000 2.469 173 K HA 0.309 4.630 4.320 0.001 0.000 0.254 173 K C -0.927 175.609 176.600 -0.106 0.000 0.939 173 K CA -0.547 55.690 56.287 -0.083 0.000 0.812 173 K CB 2.326 34.791 32.500 -0.058 0.000 1.301 173 K HN -0.100 nan 8.250 nan 0.000 0.433 174 E N 0.776 120.916 120.200 -0.100 0.000 2.249 174 E HA 0.178 4.529 4.350 0.001 0.000 0.280 174 E C 0.371 176.911 176.600 -0.101 0.000 1.016 174 E CA -0.274 56.049 56.400 -0.128 0.000 0.830 174 E CB 1.461 31.095 29.700 -0.110 0.000 1.081 174 E HN 0.723 nan 8.360 nan 0.000 0.395 175 A N 2.998 125.740 122.820 -0.131 0.000 2.014 175 A HA 0.198 4.518 4.320 0.001 0.000 0.218 175 A C 0.739 178.309 177.584 -0.024 0.000 1.163 175 A CA 1.393 53.406 52.037 -0.039 0.000 0.652 175 A CB 0.121 19.163 19.000 0.069 0.000 0.808 175 A HN 0.579 nan 8.150 nan 0.000 0.449 176 A N -1.780 121.001 122.820 -0.064 0.000 2.597 176 A HA 0.623 4.944 4.320 0.001 0.000 0.292 176 A C -1.533 176.032 177.584 -0.032 0.000 1.057 176 A CA -0.506 51.515 52.037 -0.026 0.000 0.674 176 A CB 0.481 19.483 19.000 0.005 0.000 1.278 176 A HN 0.309 nan 8.150 nan 0.000 0.416 177 L N 2.502 123.727 121.223 0.003 0.000 2.372 177 L HA 0.433 4.774 4.340 0.001 0.000 0.273 177 L C -0.870 176.029 176.870 0.049 0.000 0.989 177 L CA -0.568 54.283 54.840 0.019 0.000 0.841 177 L CB 1.517 43.586 42.059 0.017 0.000 1.225 177 L HN 0.544 nan 8.230 nan 0.000 0.414 178 I N 2.917 123.531 120.570 0.073 0.000 2.337 178 I HA 0.132 4.302 4.170 0.001 0.000 0.291 178 I C 0.481 176.655 176.117 0.096 0.000 1.046 178 I CA -0.003 61.364 61.300 0.111 0.000 1.324 178 I CB 1.056 39.164 38.000 0.179 0.000 1.409 178 I HN 0.675 nan 8.210 nan 0.000 0.494 179 E N 5.704 125.952 120.200 0.080 0.000 2.206 179 E HA 0.201 4.552 4.350 0.001 0.000 0.244 179 E C -0.350 176.290 176.600 0.066 0.000 1.055 179 E CA -0.215 56.224 56.400 0.065 0.000 0.970 179 E CB 0.434 30.163 29.700 0.048 0.000 1.256 179 E HN 0.379 nan 8.360 nan 0.000 0.456 180 N N 1.924 120.672 118.700 0.079 0.000 2.425 180 N HA 0.068 4.809 4.740 0.001 0.000 0.289 180 N C 0.225 175.782 175.510 0.078 0.000 1.074 180 N CA -0.329 52.765 53.050 0.074 0.000 0.905 180 N CB 1.704 40.243 38.487 0.087 0.000 1.586 180 N HN -0.001 nan 8.380 nan 0.000 0.490 181 K N 3.009 123.446 120.400 0.062 0.000 1.985 181 K HA 0.102 4.422 4.320 0.001 0.000 0.210 181 K C 1.734 178.378 176.600 0.074 0.000 1.047 181 K CA 2.147 58.469 56.287 0.058 0.000 0.932 181 K CB -0.565 31.962 32.500 0.044 0.000 0.716 181 K HN 0.612 nan 8.250 nan 0.000 0.439 182 A N 0.029 122.897 122.820 0.081 0.000 1.873 182 A HA -0.180 4.140 4.320 0.001 0.000 0.218 182 A C 2.376 180.038 177.584 0.130 0.000 1.193 182 A CA 2.316 54.418 52.037 0.108 0.000 0.629 182 A CB -1.028 18.036 19.000 0.106 0.000 0.826 182 A HN 0.152 nan 8.150 nan 0.000 0.447 183 V N 0.984 120.979 119.914 0.135 0.000 2.667 183 V HA -0.200 3.921 4.120 0.001 0.000 0.252 183 V C 2.916 179.104 176.094 0.156 0.000 1.065 183 V CA 2.106 64.500 62.300 0.158 0.000 1.083 183 V CB -0.772 31.166 31.823 0.192 0.000 0.692 183 V HN 0.846 nan 8.190 nan 0.000 0.468 184 S N 1.266 117.045 115.700 0.132 0.000 2.400 184 S HA -0.182 4.289 4.470 0.001 0.000 0.232 184 S C 1.870 176.521 174.600 0.085 0.000 1.025 184 S CA 1.660 59.932 58.200 0.120 0.000 0.993 184 S CB -0.504 62.751 63.200 0.092 0.000 0.808 184 S HN 0.716 nan 8.310 nan 0.000 0.478 185 S N 0.681 116.415 115.700 0.056 0.000 2.540 185 S HA 0.608 5.078 4.470 0.001 0.000 0.218 185 S C 1.780 176.352 174.600 -0.048 0.000 0.977 185 S CA 0.109 58.312 58.200 0.006 0.000 0.918 185 S CB -0.026 63.172 63.200 -0.003 0.000 0.806 185 S HN 0.671 nan 8.310 nan 0.000 0.496 186 A N 2.159 124.970 122.820 -0.014 0.000 1.902 186 A HA 0.072 4.392 4.320 0.001 0.000 0.217 186 A C 2.241 179.745 177.584 -0.134 0.000 1.181 186 A CA 1.638 53.628 52.037 -0.078 0.000 0.623 186 A CB -1.137 17.895 19.000 0.052 0.000 0.818 186 A HN 0.392 nan 8.150 nan 0.000 0.443 187 V N -0.227 119.633 119.914 -0.090 0.000 2.282 187 V HA -0.260 3.860 4.120 0.001 0.000 0.249 187 V C 2.497 178.477 176.094 -0.189 0.000 1.057 187 V CA 2.112 64.302 62.300 -0.185 0.000 1.032 187 V CB -0.843 30.799 31.823 -0.301 0.000 0.645 187 V HN 0.564 nan 8.190 nan 0.000 0.447 188 L N 0.408 121.548 121.223 -0.138 0.000 2.027 188 L HA -0.122 4.218 4.340 0.001 0.000 0.206 188 L C 2.468 179.251 176.870 -0.145 0.000 1.074 188 L CA 2.320 57.092 54.840 -0.115 0.000 0.745 188 L CB -0.994 41.027 42.059 -0.064 0.000 0.898 188 L HN 0.443 nan 8.230 nan 0.000 0.433 189 E N -0.636 119.448 120.200 -0.193 0.000 2.187 189 E HA -0.256 4.095 4.350 0.001 0.000 0.199 189 E C 1.897 178.352 176.600 -0.242 0.000 1.004 189 E CA 1.867 58.106 56.400 -0.268 0.000 0.813 189 E CB -0.350 29.038 29.700 -0.520 0.000 0.736 189 E HN 0.647 nan 8.360 nan 0.000 0.468 190 T N -2.765 111.657 114.554 -0.220 0.000 3.148 190 T HA 0.065 4.415 4.350 0.001 0.000 0.253 190 T C 1.551 176.172 174.700 -0.131 0.000 1.134 190 T CA 0.644 62.650 62.100 -0.157 0.000 1.051 190 T CB -0.060 68.719 68.868 -0.148 0.000 0.959 190 T HN 0.139 nan 8.240 nan 0.000 0.525 191 M N 0.201 119.720 119.600 -0.134 0.000 2.638 191 M HA 0.449 4.929 4.480 0.001 0.000 0.256 191 M C 1.518 177.742 176.300 -0.126 0.000 1.282 191 M CA 0.583 55.814 55.300 -0.116 0.000 1.155 191 M CB 0.622 33.162 32.600 -0.100 0.000 1.345 191 M HN 0.384 nan 8.290 nan 0.000 0.523 192 I N -3.324 117.164 120.570 -0.136 0.000 4.390 192 I HA 0.460 4.630 4.170 0.001 0.000 0.334 192 I C 0.703 176.693 176.117 -0.211 0.000 1.379 192 I CA -0.674 60.517 61.300 -0.182 0.000 1.197 192 I CB -0.218 37.732 38.000 -0.083 0.000 1.396 192 I HN -0.019 nan 8.210 nan 0.000 0.511 193 G N 1.120 109.821 108.800 -0.165 0.000 2.684 193 G HA2 0.048 4.009 3.960 0.001 0.000 0.255 193 G HA3 0.048 4.009 3.960 0.001 0.000 0.255 193 G C 0.565 175.355 174.900 -0.182 0.000 1.219 193 G CA 0.053 45.064 45.100 -0.149 0.000 0.901 193 G HN 0.420 nan 8.290 nan 0.000 0.548 194 E N -0.861 119.226 120.200 -0.188 0.000 2.118 194 E HA -0.171 4.179 4.350 0.001 0.000 0.195 194 E C 0.874 177.269 176.600 -0.343 0.000 0.992 194 E CA 1.006 57.229 56.400 -0.295 0.000 0.804 194 E CB -0.034 29.435 29.700 -0.384 0.000 0.741 194 E HN 0.675 nan 8.360 nan 0.000 0.458 195 H N -0.683 118.354 119.070 -0.056 0.000 2.577 195 H HA 0.384 4.941 4.556 0.001 0.000 0.306 195 H C -0.524 174.759 175.328 -0.075 0.000 1.109 195 H CA -0.240 55.777 56.048 -0.052 0.000 1.063 195 H CB 0.766 30.517 29.762 -0.019 0.000 1.535 195 H HN 0.093 nan 8.280 nan 0.000 0.532 196 A N 0.617 123.415 122.820 -0.035 0.000 2.362 196 A HA 0.176 4.496 4.320 0.001 0.000 0.276 196 A C 1.358 178.906 177.584 -0.060 0.000 1.153 196 A CA -0.424 51.573 52.037 -0.066 0.000 0.813 196 A CB 0.301 19.230 19.000 -0.119 0.000 1.081 196 A HN 0.362 nan 8.150 nan 0.000 0.507 197 V N 2.408 122.290 119.914 -0.053 0.000 2.568 197 V HA -0.103 4.018 4.120 0.001 0.000 0.253 197 V C 1.465 177.521 176.094 -0.063 0.000 1.072 197 V CA 2.209 64.478 62.300 -0.052 0.000 1.084 197 V CB -0.648 31.141 31.823 -0.057 0.000 0.676 197 V HN 0.797 nan 8.190 nan 0.000 0.469 198 S N 0.467 116.123 115.700 -0.074 0.000 2.454 198 S HA 0.489 4.959 4.470 0.001 0.000 0.306 198 S C -1.790 172.754 174.600 -0.094 0.000 1.100 198 S CA -1.305 56.849 58.200 -0.076 0.000 1.087 198 S CB 1.978 65.136 63.200 -0.071 0.000 1.019 198 S HN 0.259 nan 8.310 nan 0.000 0.480 199 P HA 0.209 nan 4.420 nan 0.000 0.272 199 P C 0.204 177.450 177.300 -0.089 0.000 1.408 199 P CA -0.036 62.999 63.100 -0.108 0.000 0.996 199 P CB 0.220 31.863 31.700 -0.096 0.000 1.481 200 D N 0.477 120.832 120.400 -0.076 0.000 2.097 200 D HA -0.173 4.468 4.640 0.001 0.000 0.197 200 D C 1.742 178.004 176.300 -0.063 0.000 0.984 200 D CA 0.944 54.906 54.000 -0.064 0.000 0.826 200 D CB -0.945 39.816 40.800 -0.065 0.000 0.973 200 D HN -0.020 nan 8.370 nan 0.000 0.460 201 L N 0.695 121.872 121.223 -0.077 0.000 2.046 201 L HA -0.045 4.296 4.340 0.001 0.000 0.208 201 L C 2.347 179.206 176.870 -0.018 0.000 1.077 201 L CA 1.416 56.217 54.840 -0.065 0.000 0.747 201 L CB -1.015 40.996 42.059 -0.080 0.000 0.896 201 L HN 0.089 nan 8.230 nan 0.000 0.432 202 K N -0.446 119.913 120.400 -0.069 0.000 2.113 202 K HA -0.180 4.141 4.320 0.001 0.000 0.208 202 K C 2.138 178.822 176.600 0.141 0.000 1.047 202 K CA 1.230 57.481 56.287 -0.060 0.000 0.928 202 K CB -0.168 32.091 32.500 -0.402 0.000 0.716 202 K HN 0.396 nan 8.250 nan 0.000 0.446 203 R N 0.183 120.711 120.500 0.046 0.000 2.073 203 R HA -0.032 4.309 4.340 0.001 0.000 0.229 203 R C 2.638 178.976 176.300 0.063 0.000 1.120 203 R CA 1.200 57.334 56.100 0.056 0.000 0.967 203 R CB -0.510 29.793 30.300 0.005 0.000 0.862 203 R HN 0.189 nan 8.270 nan 0.000 0.436 204 C N 1.113 120.435 119.300 0.037 0.000 2.432 204 C HA -0.070 4.390 4.460 0.001 0.000 0.277 204 C C 2.651 177.680 174.990 0.064 0.000 1.249 204 C CA 0.605 59.637 59.018 0.023 0.000 1.725 204 C CB -0.956 26.772 27.740 -0.019 0.000 2.028 204 C HN 0.415 nan 8.230 nan 0.000 0.477 205 L N 1.303 122.595 121.223 0.115 0.000 2.013 205 L HA -0.221 4.119 4.340 0.001 0.000 0.212 205 L C 2.890 179.880 176.870 0.199 0.000 1.073 205 L CA 1.881 56.819 54.840 0.163 0.000 0.753 205 L CB -0.836 41.339 42.059 0.193 0.000 0.890 205 L HN 0.364 nan 8.230 nan 0.000 0.432 206 A N -0.325 122.629 122.820 0.223 0.000 1.933 206 A HA -0.143 4.177 4.320 0.001 0.000 0.218 206 A C 2.479 180.062 177.584 -0.001 0.000 1.175 206 A CA 1.822 53.909 52.037 0.082 0.000 0.628 206 A CB -0.656 18.411 19.000 0.111 0.000 0.814 206 A HN 0.429 nan 8.150 nan 0.000 0.444 207 A N -0.082 122.753 122.820 0.025 0.000 1.874 207 A HA -0.046 4.275 4.320 0.001 0.000 0.214 207 A C 2.209 179.789 177.584 -0.008 0.000 1.189 207 A CA 1.234 53.270 52.037 -0.002 0.000 0.615 207 A CB -0.339 18.663 19.000 0.003 0.000 0.830 207 A HN 0.541 nan 8.150 nan 0.000 0.443 208 R N -0.475 120.031 120.500 0.009 0.000 2.153 208 R HA 0.141 4.482 4.340 0.001 0.000 0.218 208 R C 1.743 178.027 176.300 -0.026 0.000 1.072 208 R CA 0.638 56.735 56.100 -0.004 0.000 0.990 208 R CB -0.258 30.053 30.300 0.018 0.000 0.889 208 R HN 0.309 nan 8.270 nan 0.000 0.452 209 L N 0.909 122.137 121.223 0.009 0.000 2.072 209 L HA -0.012 4.328 4.340 0.001 0.000 0.205 209 L C -0.601 176.236 176.870 -0.054 0.000 1.079 209 L CA 1.729 56.567 54.840 -0.004 0.000 0.752 209 L CB -1.766 40.368 42.059 0.126 0.000 0.906 209 L HN 0.003 nan 8.230 nan 0.000 0.436 210 P HA -0.181 nan 4.420 nan 0.000 0.216 210 P C 1.638 178.906 177.300 -0.055 0.000 1.154 210 P CA 2.004 65.065 63.100 -0.065 0.000 0.865 210 P CB 0.022 31.676 31.700 -0.077 0.000 0.789 211 A N -1.024 121.760 122.820 -0.060 0.000 1.978 211 A HA -0.171 4.149 4.320 0.001 0.000 0.220 211 A C 2.186 179.728 177.584 -0.070 0.000 1.170 211 A CA 1.473 53.477 52.037 -0.055 0.000 0.636 211 A CB -1.596 17.373 19.000 -0.052 0.000 0.810 211 A HN 0.139 nan 8.150 nan 0.000 0.448 212 L N -0.991 120.159 121.223 -0.122 0.000 2.109 212 L HA -0.073 4.268 4.340 0.001 0.000 0.207 212 L C 2.421 179.230 176.870 -0.102 0.000 1.086 212 L CA 0.670 55.403 54.840 -0.178 0.000 0.760 212 L CB -0.423 41.394 42.059 -0.403 0.000 0.910 212 L HN 0.342 nan 8.230 nan 0.000 0.437 213 L N -0.360 120.825 121.223 -0.063 0.000 2.141 213 L HA -0.158 4.182 4.340 0.001 0.000 0.209 213 L C 1.977 178.848 176.870 0.002 0.000 1.094 213 L CA 0.705 55.542 54.840 -0.005 0.000 0.763 213 L CB -0.566 41.514 42.059 0.036 0.000 0.908 213 L HN 0.348 nan 8.230 nan 0.000 0.437 214 N N 0.289 118.984 118.700 -0.009 0.000 2.651 214 N HA -0.174 4.566 4.740 0.001 0.000 0.193 214 N C 1.142 176.653 175.510 0.002 0.000 1.149 214 N CA 0.976 54.024 53.050 -0.003 0.000 0.933 214 N CB 0.180 38.662 38.487 -0.009 0.000 0.974 214 N HN 0.445 nan 8.380 nan 0.000 0.448 215 E N -1.175 119.028 120.200 0.005 0.000 2.413 215 E HA 0.190 4.541 4.350 0.001 0.000 0.203 215 E C 1.179 177.790 176.600 0.019 0.000 0.957 215 E CA 0.394 56.802 56.400 0.014 0.000 0.950 215 E CB 0.191 29.906 29.700 0.026 0.000 0.957 215 E HN 0.220 nan 8.360 nan 0.000 0.497 216 G N 0.223 109.037 108.800 0.022 0.000 2.175 216 G HA2 -0.187 3.773 3.960 0.001 0.000 0.265 216 G HA3 -0.187 3.773 3.960 0.001 0.000 0.265 216 G C 0.265 175.188 174.900 0.037 0.000 0.979 216 G CA 0.450 45.568 45.100 0.030 0.000 0.663 216 G HN 0.657 nan 8.290 nan 0.000 0.533 217 A N -1.527 121.319 122.820 0.044 0.000 2.597 217 A HA 0.880 5.201 4.320 0.001 0.000 0.292 217 A C -1.287 176.371 177.584 0.122 0.000 1.057 217 A CA 0.043 52.118 52.037 0.062 0.000 0.674 217 A CB 1.519 20.538 19.000 0.031 0.000 1.278 217 A HN 1.697 nan 8.150 nan 0.000 0.416 218 F N 0.441 120.353 119.950 -0.062 0.000 2.641 218 F HA 0.785 5.313 4.527 0.001 0.000 0.308 218 F C -0.801 174.981 175.800 -0.031 0.000 1.105 218 F CA -0.313 57.639 58.000 -0.081 0.000 0.964 218 F CB 1.790 40.681 39.000 -0.180 0.000 1.294 218 F HN 0.791 nan 8.300 nan 0.000 0.442 219 K N 4.318 124.026 120.400 -1.154 0.000 2.555 219 K HA 0.589 4.909 4.320 0.001 0.000 0.279 219 K C -1.504 174.397 176.600 -1.164 0.000 0.986 219 K CA -0.803 55.019 56.287 -0.775 0.000 0.880 219 K CB 2.115 34.394 32.500 -0.368 0.000 1.474 219 K HN 0.658 nan 8.250 nan 0.000 0.433 220 I N 1.952 122.207 120.570 -0.526 0.000 2.496 220 I HA 0.173 4.343 4.170 0.001 0.000 0.285 220 I C 0.997 176.989 176.117 -0.208 0.000 1.080 220 I CA 1.120 62.252 61.300 -0.279 0.000 1.404 220 I CB 0.968 38.953 38.000 -0.025 0.000 1.403 220 I HN 1.019 nan 8.210 nan 0.000 0.539 221 G N 4.196 112.922 108.800 -0.123 0.000 2.154 221 G HA2 -0.225 3.735 3.960 0.001 0.000 0.186 221 G HA3 -0.225 3.735 3.960 0.001 0.000 0.186 221 G C 0.123 174.977 174.900 -0.077 0.000 1.000 221 G CA 0.018 45.077 45.100 -0.067 0.000 0.664 221 G HN 0.793 nan 8.290 nan 0.000 0.513 222 N N 0.000 118.633 118.700 -0.111 0.000 1.763 222 N HA 0.000 4.740 4.740 0.001 0.000 0.220 222 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 222 N CB 0.000 38.489 38.487 0.004 0.000 1.341 222 N HN 0.000 nan 8.380 nan 0.000 0.667