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 2fo5_1_C DATA FIRST_RESID 3 DATA SEQUENCE DLPPSVDWRQ KGAVTGVKDQ GKCGSCWAFS TVVSVEGINA IRTGSLVSLS DATA SEQUENCE EQELIDCDTA DNDGCQGGLM DNAFEYIKNN GGLITEAAYP YRAARGTCNV DATA SEQUENCE ARAAQNSPVV VHIDGHQDVP ANSEEDLARA VANQPVSVAV EASGKAFMFY DATA SEQUENCE SEGVFTGECG TELDHGVAVV GYGVAEDGKA YWTVKNSWGP SWGEQGYIRV DATA SEQUENCE EKDSGASGGL CGIAMEASYP VKTY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.032 0.000 2.045 3 D CA 0.000 54.013 54.000 0.021 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 L N 3.340 124.588 121.223 0.041 0.000 2.416 4 L HA 0.403 4.750 4.340 0.012 0.000 0.272 4 L C -1.382 175.536 176.870 0.080 0.000 1.161 4 L CA -1.059 53.828 54.840 0.078 0.000 0.845 4 L CB -0.372 41.745 42.059 0.097 0.000 1.119 4 L HN 0.286 nan 8.230 nan 0.000 0.464 5 P HA 0.095 nan 4.420 nan 0.000 0.267 5 P C -2.146 175.210 177.300 0.093 0.000 1.200 5 P CA -1.033 62.087 63.100 0.033 0.000 0.772 5 P CB 0.091 31.764 31.700 -0.045 0.000 0.855 6 P HA -0.047 nan 4.420 nan 0.000 0.226 6 P C 0.428 177.769 177.300 0.067 0.000 1.153 6 P CA 0.930 64.059 63.100 0.048 0.000 0.777 6 P CB 0.522 32.216 31.700 -0.010 0.000 0.794 7 S N -1.301 114.359 115.700 -0.066 0.000 2.556 7 S HA 0.566 5.044 4.470 0.012 0.000 0.271 7 S C -1.663 172.621 174.600 -0.527 0.000 1.135 7 S CA -0.567 57.477 58.200 -0.260 0.000 0.858 7 S CB 1.689 64.785 63.200 -0.173 0.000 1.114 7 S HN -0.212 nan 8.310 nan 0.000 0.468 8 V N 3.097 122.555 119.914 -0.759 0.000 2.817 8 V HA 0.578 4.705 4.120 0.012 0.000 0.303 8 V C -1.666 174.103 176.094 -0.541 0.000 1.151 8 V CA -0.678 61.166 62.300 -0.761 0.000 0.929 8 V CB 2.160 33.382 31.823 -1.002 0.000 1.030 8 V HN 0.902 nan 8.190 nan 0.000 0.427 9 D N 2.530 122.622 120.400 -0.514 0.000 2.328 9 D HA 0.249 4.896 4.640 0.012 0.000 0.243 9 D C 0.168 176.297 176.300 -0.285 0.000 1.324 9 D CA -0.405 53.421 54.000 -0.291 0.000 0.966 9 D CB 0.884 41.580 40.800 -0.174 0.000 1.324 9 D HN 0.520 nan 8.370 nan 0.000 0.549 10 W N 2.160 123.450 121.300 -0.018 0.000 2.468 10 W HA -0.036 4.628 4.660 0.007 0.000 0.262 10 W C 2.160 178.687 176.519 0.013 0.000 1.241 10 W CA 0.117 57.464 57.345 0.004 0.000 1.232 10 W CB 0.229 29.706 29.460 0.029 0.000 1.124 10 W HN 0.258 nan 8.180 nan 0.000 0.597 11 R N -0.197 120.399 120.500 0.161 0.000 2.075 11 R HA -0.143 4.205 4.340 0.012 0.000 0.232 11 R C 2.115 178.451 176.300 0.060 0.000 1.126 11 R CA 1.031 57.193 56.100 0.103 0.000 0.963 11 R CB -0.527 29.775 30.300 0.005 0.000 0.858 11 R HN 0.149 nan 8.270 nan 0.000 0.435 12 Q N 0.560 120.362 119.800 0.003 0.000 2.364 12 Q HA -0.046 4.301 4.340 0.012 0.000 0.207 12 Q C 1.197 177.203 176.000 0.010 0.000 0.970 12 Q CA 0.974 56.768 55.803 -0.015 0.000 0.888 12 Q CB 0.220 28.920 28.738 -0.063 0.000 0.951 12 Q HN 0.160 nan 8.270 nan 0.000 0.469 13 K N -0.372 120.059 120.400 0.051 0.000 2.417 13 K HA 0.130 4.457 4.320 0.012 0.000 0.196 13 K C 0.653 177.347 176.600 0.157 0.000 1.023 13 K CA 0.455 56.807 56.287 0.109 0.000 1.122 13 K CB 0.426 33.042 32.500 0.194 0.000 0.850 13 K HN 0.296 nan 8.250 nan 0.000 0.521 14 G N 1.370 110.249 108.800 0.131 0.000 2.221 14 G HA2 -0.313 3.655 3.960 0.012 0.000 0.265 14 G HA3 -0.313 3.655 3.960 0.012 0.000 0.265 14 G C 0.590 175.569 174.900 0.132 0.000 1.041 14 G CA 0.464 45.633 45.100 0.114 0.000 0.807 14 G HN 0.406 nan 8.290 nan 0.000 0.502 15 A N -1.092 121.839 122.820 0.185 0.000 2.503 15 A HA 0.692 5.019 4.320 0.012 0.000 0.263 15 A C 0.507 178.163 177.584 0.120 0.000 1.258 15 A CA 0.755 52.875 52.037 0.138 0.000 0.936 15 A CB 0.836 19.921 19.000 0.142 0.000 1.070 15 A HN 1.072 nan 8.150 nan 0.000 0.522 16 V N 1.382 121.384 119.914 0.147 0.000 2.525 16 V HA 0.391 4.518 4.120 0.012 0.000 0.299 16 V C 0.579 176.753 176.094 0.132 0.000 1.034 16 V CA -0.252 62.139 62.300 0.152 0.000 0.863 16 V CB 1.348 33.304 31.823 0.221 0.000 0.999 16 V HN 0.509 nan 8.190 nan 0.000 0.423 17 T N 2.127 116.745 114.554 0.106 0.000 2.753 17 T HA 0.539 4.897 4.350 0.012 0.000 0.309 17 T C 0.790 175.560 174.700 0.116 0.000 1.043 17 T CA 0.169 62.323 62.100 0.091 0.000 0.964 17 T CB 0.893 69.797 68.868 0.059 0.000 1.206 17 T HN 0.978 nan 8.240 nan 0.000 0.528 18 G N -0.625 108.233 108.800 0.096 0.000 2.606 18 G HA2 0.457 4.424 3.960 0.012 0.000 0.252 18 G HA3 0.457 4.424 3.960 0.012 0.000 0.252 18 G C -0.329 174.624 174.900 0.089 0.000 1.206 18 G CA -0.817 44.347 45.100 0.107 0.000 0.861 18 G HN 0.776 nan 8.290 nan 0.000 0.561 19 V N 1.180 121.145 119.914 0.085 0.000 2.637 19 V HA 0.210 4.337 4.120 0.012 0.000 0.296 19 V C 0.360 176.466 176.094 0.020 0.000 1.046 19 V CA 0.094 62.402 62.300 0.012 0.000 1.066 19 V CB 1.049 32.869 31.823 -0.006 0.000 0.968 19 V HN 0.676 nan 8.190 nan 0.000 0.483 20 K N 2.552 122.946 120.400 -0.011 0.000 2.280 20 K HA 0.557 4.884 4.320 0.012 0.000 0.234 20 K C -0.677 175.845 176.600 -0.131 0.000 1.028 20 K CA -0.722 55.557 56.287 -0.012 0.000 0.882 20 K CB 0.897 33.466 32.500 0.116 0.000 1.194 20 K HN 0.650 nan 8.250 nan 0.000 0.458 21 D N 1.012 121.329 120.400 -0.138 0.000 2.505 21 D HA 0.057 4.704 4.640 0.012 0.000 0.250 21 D C 0.133 176.273 176.300 -0.266 0.000 1.164 21 D CA -0.283 53.624 54.000 -0.155 0.000 0.870 21 D CB 1.230 42.018 40.800 -0.020 0.000 1.160 21 D HN 0.570 nan 8.370 nan 0.000 0.549 22 Q N 2.962 122.442 119.800 -0.534 0.000 2.364 22 Q HA 0.131 4.478 4.340 0.012 0.000 0.207 22 Q C 1.108 177.145 176.000 0.062 0.000 0.970 22 Q CA 0.683 56.173 55.803 -0.522 0.000 0.888 22 Q CB -0.017 28.325 28.738 -0.659 0.000 0.951 22 Q HN 0.558 nan 8.270 nan 0.000 0.469 23 G N 1.830 110.632 108.800 0.003 0.000 2.562 23 G HA2 -0.382 3.585 3.960 0.012 0.000 0.250 23 G HA3 -0.382 3.585 3.960 0.012 0.000 0.250 23 G C 0.111 175.004 174.900 -0.013 0.000 1.269 23 G CA 0.253 45.361 45.100 0.015 0.000 0.919 23 G HN 0.298 nan 8.290 nan 0.000 0.574 24 K N -0.727 119.664 120.400 -0.014 0.000 2.283 24 K HA 0.106 4.433 4.320 0.012 0.000 0.202 24 K C 1.684 178.293 176.600 0.015 0.000 1.048 24 K CA 0.816 57.088 56.287 -0.025 0.000 0.948 24 K CB -0.212 32.269 32.500 -0.033 0.000 0.742 24 K HN 0.620 nan 8.250 nan 0.000 0.458 25 C N 1.813 121.149 119.300 0.059 0.000 2.629 25 C HA 0.250 4.717 4.460 0.012 0.000 0.410 25 C C 1.421 176.494 174.990 0.138 0.000 1.339 25 C CA -0.933 58.148 59.018 0.105 0.000 1.810 25 C CB -0.453 27.376 27.740 0.147 0.000 2.549 25 C HN 0.553 nan 8.230 nan 0.000 0.589 26 G N 4.837 113.726 108.800 0.148 0.000 3.284 26 G HA2 0.224 4.191 3.960 0.012 0.000 0.251 26 G HA3 0.224 4.191 3.960 0.012 0.000 0.251 26 G C 0.843 175.910 174.900 0.279 0.000 0.913 26 G CA 0.396 45.609 45.100 0.189 0.000 1.947 26 G HN 1.154 nan 8.290 nan 0.000 0.635 27 S N -1.102 114.711 115.700 0.188 0.000 2.573 27 S HA -0.018 4.459 4.470 0.012 0.000 0.244 27 S C 2.087 176.605 174.600 -0.137 0.000 0.984 27 S CA 0.097 58.279 58.200 -0.030 0.000 1.001 27 S CB -0.885 62.367 63.200 0.086 0.000 0.788 27 S HN 0.694 nan 8.310 nan 0.000 0.456 28 C N 0.804 120.121 119.300 0.029 0.000 2.403 28 C HA -0.070 4.397 4.460 0.012 0.000 0.277 28 C C 2.688 177.615 174.990 -0.105 0.000 1.248 28 C CA 0.533 59.519 59.018 -0.053 0.000 1.762 28 C CB -2.044 25.646 27.740 -0.083 0.000 2.014 28 C HN 0.898 nan 8.230 nan 0.000 0.486 29 W N 2.543 123.807 121.300 -0.059 0.000 2.363 29 W HA 0.019 4.685 4.660 0.011 0.000 0.296 29 W C 2.197 178.632 176.519 -0.140 0.000 1.212 29 W CA 1.375 58.648 57.345 -0.121 0.000 1.260 29 W CB -1.504 27.887 29.460 -0.116 0.000 1.131 29 W HN 0.473 nan 8.180 nan 0.000 0.530 30 A N 0.798 122.968 122.820 -1.083 0.000 1.897 30 A HA -0.046 4.281 4.320 0.012 0.000 0.215 30 A C 1.880 179.097 177.584 -0.612 0.000 1.181 30 A CA 1.323 52.736 52.037 -1.040 0.000 0.620 30 A CB -1.343 16.824 19.000 -1.389 0.000 0.821 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 F N 0.149 119.800 119.950 -0.498 0.000 2.146 31 F HA -0.121 4.413 4.527 0.011 0.000 0.298 31 F C 2.968 178.606 175.800 -0.270 0.000 1.096 31 F CA 1.496 59.279 58.000 -0.361 0.000 1.275 31 F CB -0.498 38.291 39.000 -0.351 0.000 1.008 31 F HN 0.266 nan 8.300 nan 0.000 0.480 32 S N -0.543 115.100 115.700 -0.095 0.000 2.359 32 S HA -0.204 4.273 4.470 0.012 0.000 0.224 32 S C 2.175 176.715 174.600 -0.100 0.000 1.035 32 S CA 2.175 60.315 58.200 -0.100 0.000 1.018 32 S CB -0.631 62.497 63.200 -0.120 0.000 0.876 32 S HN 0.386 nan 8.310 nan 0.000 0.448 33 T N 1.750 116.183 114.554 -0.202 0.000 2.684 33 T HA -0.086 4.272 4.350 0.012 0.000 0.267 33 T C 1.844 176.477 174.700 -0.112 0.000 1.036 33 T CA 1.634 63.558 62.100 -0.295 0.000 1.148 33 T CB -0.642 67.963 68.868 -0.438 0.000 0.863 33 T HN 0.279 nan 8.240 nan 0.000 0.436 34 V N 1.219 121.031 119.914 -0.169 0.000 2.407 34 V HA -0.156 3.971 4.120 0.012 0.000 0.248 34 V C 2.663 178.728 176.094 -0.048 0.000 1.055 34 V CA 1.246 63.469 62.300 -0.129 0.000 1.049 34 V CB -0.707 30.963 31.823 -0.255 0.000 0.662 34 V HN 0.322 nan 8.190 nan 0.000 0.455 35 V N -0.188 119.707 119.914 -0.031 0.000 2.287 35 V HA -0.276 3.852 4.120 0.012 0.000 0.248 35 V C 2.553 178.670 176.094 0.038 0.000 1.053 35 V CA 2.497 64.805 62.300 0.014 0.000 1.027 35 V CB -0.780 31.059 31.823 0.027 0.000 0.646 35 V HN 0.566 nan 8.190 nan 0.000 0.447 36 S N -0.337 115.412 115.700 0.082 0.000 2.368 36 S HA -0.146 4.331 4.470 0.012 0.000 0.225 36 S C 1.962 176.617 174.600 0.092 0.000 1.030 36 S CA 1.486 59.757 58.200 0.118 0.000 0.999 36 S CB -0.155 63.215 63.200 0.284 0.000 0.844 36 S HN 0.393 nan 8.310 nan 0.000 0.459 37 V N 1.848 121.840 119.914 0.131 0.000 2.379 37 V HA -0.123 4.004 4.120 0.012 0.000 0.245 37 V C 2.241 178.348 176.094 0.021 0.000 1.044 37 V CA 1.460 63.814 62.300 0.089 0.000 1.036 37 V CB -0.648 31.242 31.823 0.111 0.000 0.664 37 V HN 0.475 nan 8.190 nan 0.000 0.453 38 E N 0.530 120.735 120.200 0.010 0.000 2.110 38 E HA -0.155 4.203 4.350 0.012 0.000 0.193 38 E C 2.313 178.903 176.600 -0.017 0.000 0.988 38 E CA 1.258 57.657 56.400 -0.001 0.000 0.804 38 E CB -0.454 29.248 29.700 0.002 0.000 0.745 38 E HN 0.651 nan 8.360 nan 0.000 0.458 39 G N 1.475 110.251 108.800 -0.039 0.000 2.433 39 G HA2 -0.257 3.710 3.960 0.012 0.000 0.216 39 G HA3 -0.257 3.710 3.960 0.012 0.000 0.216 39 G C 1.573 176.364 174.900 -0.181 0.000 1.186 39 G CA 0.514 45.542 45.100 -0.120 0.000 0.779 39 G HN 0.165 nan 8.290 nan 0.000 0.543 40 I N 1.411 121.893 120.570 -0.147 0.000 2.493 40 I HA -0.090 4.087 4.170 0.012 0.000 0.254 40 I C 2.180 178.256 176.117 -0.069 0.000 1.160 40 I CA 0.967 62.182 61.300 -0.141 0.000 1.445 40 I CB -0.362 37.577 38.000 -0.101 0.000 1.086 40 I HN 0.260 nan 8.210 nan 0.000 0.433 41 N N 0.590 119.271 118.700 -0.031 0.000 2.216 41 N HA -0.143 4.605 4.740 0.012 0.000 0.183 41 N C 1.877 177.404 175.510 0.028 0.000 1.017 41 N CA 1.278 54.339 53.050 0.019 0.000 0.861 41 N CB 0.093 38.595 38.487 0.025 0.000 0.986 41 N HN 0.425 nan 8.380 nan 0.000 0.428 42 A N 1.318 124.136 122.820 -0.003 0.000 1.897 42 A HA 0.001 4.328 4.320 0.012 0.000 0.215 42 A C 2.254 179.843 177.584 0.008 0.000 1.181 42 A CA 0.631 52.675 52.037 0.012 0.000 0.620 42 A CB -0.486 18.522 19.000 0.014 0.000 0.821 42 A HN 0.320 nan 8.150 nan 0.000 0.443 43 I N -0.983 119.557 120.570 -0.050 0.000 2.315 43 I HA -0.203 3.974 4.170 0.012 0.000 0.248 43 I C 2.598 178.722 176.117 0.012 0.000 1.117 43 I CA 0.937 62.206 61.300 -0.051 0.000 1.404 43 I CB -0.202 37.670 38.000 -0.214 0.000 1.071 43 I HN 0.210 nan 8.210 nan 0.000 0.419 44 R N 0.089 120.609 120.500 0.033 0.000 2.161 44 R HA -0.007 4.340 4.340 0.012 0.000 0.213 44 R C 2.116 178.488 176.300 0.119 0.000 1.055 44 R CA 1.739 57.902 56.100 0.105 0.000 0.996 44 R CB -0.495 29.905 30.300 0.168 0.000 0.901 44 R HN 0.461 nan 8.270 nan 0.000 0.456 45 T N -4.693 109.919 114.554 0.096 0.000 2.971 45 T HA 0.211 4.568 4.350 0.012 0.000 0.252 45 T C 1.331 176.049 174.700 0.029 0.000 1.022 45 T CA 0.724 62.855 62.100 0.052 0.000 0.980 45 T CB 0.845 69.756 68.868 0.072 0.000 1.044 45 T HN 0.299 nan 8.240 nan 0.000 0.501 46 G N 0.938 109.762 108.800 0.040 0.000 2.179 46 G HA2 -0.230 3.737 3.960 0.012 0.000 0.260 46 G HA3 -0.230 3.737 3.960 0.012 0.000 0.260 46 G C 0.138 175.060 174.900 0.036 0.000 0.977 46 G CA 0.296 45.419 45.100 0.038 0.000 0.641 46 G HN 1.033 nan 8.290 nan 0.000 0.533 47 S N -0.194 115.528 115.700 0.035 0.000 2.474 47 S HA 0.653 5.130 4.470 0.012 0.000 0.321 47 S C -0.206 174.416 174.600 0.035 0.000 1.080 47 S CA -0.670 57.550 58.200 0.033 0.000 1.106 47 S CB 1.034 64.251 63.200 0.029 0.000 0.984 47 S HN 1.043 nan 8.310 nan 0.000 0.464 48 L N 7.513 128.758 121.223 0.037 0.000 2.283 48 L HA 0.574 4.921 4.340 0.012 0.000 0.287 48 L C -1.055 175.834 176.870 0.031 0.000 1.073 48 L CA 0.154 55.017 54.840 0.037 0.000 0.822 48 L CB 0.667 42.754 42.059 0.047 0.000 1.186 48 L HN 0.476 nan 8.230 nan 0.000 0.436 49 V N 3.738 123.667 119.914 0.025 0.000 2.604 49 V HA 0.483 4.610 4.120 0.012 0.000 0.305 49 V C 0.235 176.336 176.094 0.011 0.000 1.043 49 V CA -0.725 61.586 62.300 0.019 0.000 0.888 49 V CB 1.777 33.610 31.823 0.016 0.000 0.995 49 V HN 0.769 nan 8.190 nan 0.000 0.429 50 S N 5.364 121.070 115.700 0.010 0.000 2.499 50 S HA 0.597 5.074 4.470 0.012 0.000 0.275 50 S C -0.163 174.428 174.600 -0.015 0.000 1.257 50 S CA -0.355 57.845 58.200 -0.001 0.000 1.050 50 S CB 0.265 63.469 63.200 0.007 0.000 0.937 50 S HN 0.469 nan 8.310 nan 0.000 0.490 51 L N 1.726 122.925 121.223 -0.040 0.000 2.365 51 L HA 0.525 4.872 4.340 0.012 0.000 0.267 51 L C 0.713 177.532 176.870 -0.086 0.000 1.033 51 L CA -0.760 54.049 54.840 -0.052 0.000 0.802 51 L CB 1.127 43.153 42.059 -0.056 0.000 1.267 51 L HN 0.501 nan 8.230 nan 0.000 0.457 52 S N 0.433 116.096 115.700 -0.061 0.000 2.411 52 S HA 0.079 4.556 4.470 0.012 0.000 0.304 52 S C 0.962 175.475 174.600 -0.145 0.000 1.098 52 S CA -0.752 57.418 58.200 -0.049 0.000 1.068 52 S CB 0.208 63.462 63.200 0.091 0.000 1.032 52 S HN 0.628 nan 8.310 nan 0.000 0.511 53 E N 3.913 123.912 120.200 -0.335 0.000 2.274 53 E HA -0.170 4.187 4.350 0.012 0.000 0.194 53 E C 1.482 177.917 176.600 -0.274 0.000 0.996 53 E CA 0.481 56.560 56.400 -0.535 0.000 0.840 53 E CB -0.226 28.728 29.700 -1.243 0.000 0.772 53 E HN 0.689 nan 8.360 nan 0.000 0.491 54 Q N 1.588 121.370 119.800 -0.030 0.000 2.119 54 Q HA -0.152 4.195 4.340 0.012 0.000 0.201 54 Q C 2.036 178.171 176.000 0.225 0.000 0.972 54 Q CA 1.751 57.625 55.803 0.119 0.000 0.847 54 Q CB -0.098 28.674 28.738 0.056 0.000 0.903 54 Q HN 0.486 nan 8.270 nan 0.000 0.433 55 E N -0.518 119.838 120.200 0.260 0.000 2.077 55 E HA -0.190 4.167 4.350 0.012 0.000 0.193 55 E C 1.813 178.373 176.600 -0.067 0.000 0.989 55 E CA 1.150 57.605 56.400 0.092 0.000 0.800 55 E CB -0.135 29.540 29.700 -0.042 0.000 0.746 55 E HN 0.441 nan 8.360 nan 0.000 0.452 56 L N 0.560 121.700 121.223 -0.139 0.000 2.046 56 L HA -0.201 4.146 4.340 0.012 0.000 0.208 56 L C 2.586 179.421 176.870 -0.058 0.000 1.077 56 L CA 0.976 55.680 54.840 -0.228 0.000 0.747 56 L CB -0.390 41.496 42.059 -0.288 0.000 0.896 56 L HN 0.245 nan 8.230 nan 0.000 0.432 57 I N -0.071 120.464 120.570 -0.058 0.000 2.179 57 I HA -0.299 3.878 4.170 0.012 0.000 0.242 57 I C 2.019 178.203 176.117 0.111 0.000 1.088 57 I CA 1.372 62.733 61.300 0.101 0.000 1.357 57 I CB -0.346 37.688 38.000 0.056 0.000 1.051 57 I HN 0.289 nan 8.210 nan 0.000 0.409 58 D N -0.010 120.440 120.400 0.084 0.000 2.183 58 D HA -0.060 4.587 4.640 0.012 0.000 0.205 58 D C 2.130 178.443 176.300 0.023 0.000 0.962 58 D CA 1.111 55.163 54.000 0.085 0.000 0.849 58 D CB -0.152 40.756 40.800 0.180 0.000 0.978 58 D HN 0.394 nan 8.370 nan 0.000 0.488 59 C N 0.193 119.454 119.300 -0.065 0.000 2.558 59 C HA 0.095 4.562 4.460 0.012 0.000 0.288 59 C C 1.103 175.913 174.990 -0.299 0.000 1.338 59 C CA -0.684 58.256 59.018 -0.129 0.000 1.760 59 C CB -0.210 27.483 27.740 -0.078 0.000 2.159 59 C HN 0.132 nan 8.230 nan 0.000 0.518 60 D N 2.055 122.136 120.400 -0.532 0.000 2.517 60 D HA 0.109 4.756 4.640 0.012 0.000 0.220 60 D C 1.105 177.315 176.300 -0.150 0.000 1.158 60 D CA 0.341 54.053 54.000 -0.480 0.000 0.992 60 D CB 0.234 40.718 40.800 -0.527 0.000 1.058 60 D HN 0.535 nan 8.370 nan 0.000 0.516 61 T N -0.987 113.518 114.554 -0.082 0.000 3.084 61 T HA 0.366 4.723 4.350 0.012 0.000 0.270 61 T C 1.696 176.366 174.700 -0.051 0.000 1.008 61 T CA 0.234 62.300 62.100 -0.058 0.000 0.900 61 T CB 0.525 69.379 68.868 -0.023 0.000 1.084 61 T HN 0.116 nan 8.240 nan 0.000 0.538 62 A N 2.505 125.307 122.820 -0.031 0.000 1.877 62 A HA -0.053 4.274 4.320 0.012 0.000 0.216 62 A C 2.080 179.632 177.584 -0.054 0.000 1.186 62 A CA 1.783 53.808 52.037 -0.021 0.000 0.620 62 A CB -0.337 18.669 19.000 0.011 0.000 0.822 62 A HN 0.545 nan 8.150 nan 0.000 0.443 63 D N -2.207 118.137 120.400 -0.094 0.000 2.403 63 D HA 0.060 4.707 4.640 0.012 0.000 0.280 63 D C -0.286 175.883 176.300 -0.218 0.000 1.091 63 D CA -0.217 53.706 54.000 -0.128 0.000 0.884 63 D CB -0.143 40.591 40.800 -0.110 0.000 1.427 63 D HN 0.233 nan 8.370 nan 0.000 0.504 64 N N 1.628 120.141 118.700 -0.312 0.000 2.503 64 N HA 0.068 4.815 4.740 0.012 0.000 0.267 64 N C -0.320 174.966 175.510 -0.373 0.000 1.214 64 N CA 0.350 53.064 53.050 -0.561 0.000 0.959 64 N CB 1.173 39.066 38.487 -0.990 0.000 1.142 64 N HN -0.067 nan 8.380 nan 0.000 0.455 65 D N 0.432 120.609 120.400 -0.371 0.000 2.943 65 D HA 0.282 4.929 4.640 0.012 0.000 0.347 65 D C 1.055 177.364 176.300 0.015 0.000 1.305 65 D CA -0.320 53.596 54.000 -0.140 0.000 0.870 65 D CB -0.338 40.393 40.800 -0.115 0.000 1.081 65 D HN 0.712 nan 8.370 nan 0.000 0.492 66 G N 0.677 109.573 108.800 0.161 0.000 2.684 66 G HA2 -0.429 3.538 3.960 0.012 0.000 0.332 66 G HA3 -0.429 3.538 3.960 0.012 0.000 0.332 66 G C 1.537 176.674 174.900 0.394 0.000 1.306 66 G CA 0.595 45.895 45.100 0.335 0.000 1.002 66 G HN 0.487 nan 8.290 nan 0.000 0.545 67 C N 1.034 120.472 119.300 0.230 0.000 2.466 67 C HA 0.116 4.583 4.460 0.012 0.000 0.283 67 C C 2.574 177.667 174.990 0.172 0.000 1.472 67 C CA 1.346 60.483 59.018 0.198 0.000 1.765 67 C CB -0.934 26.872 27.740 0.110 0.000 1.724 67 C HN 0.563 nan 8.230 nan 0.000 0.560 68 Q N 0.180 120.062 119.800 0.137 0.000 2.360 68 Q HA 0.291 4.638 4.340 0.012 0.000 0.202 68 Q C 0.990 177.028 176.000 0.064 0.000 0.915 68 Q CA 0.742 56.591 55.803 0.076 0.000 0.943 68 Q CB 0.422 29.176 28.738 0.027 0.000 1.064 68 Q HN 0.750 nan 8.270 nan 0.000 0.511 69 G N -1.083 107.790 108.800 0.120 0.000 2.357 69 G HA2 0.303 4.270 3.960 0.012 0.000 0.643 69 G HA3 0.303 4.270 3.960 0.012 0.000 0.643 69 G C -0.647 173.928 174.900 -0.541 0.000 1.358 69 G CA -0.565 44.533 45.100 -0.002 0.000 0.986 69 G HN 0.384 nan 8.290 nan 0.000 0.620 70 G N -1.676 106.619 108.800 -0.842 0.000 2.340 70 G HA2 0.666 4.633 3.960 0.012 0.000 0.299 70 G HA3 0.666 4.633 3.960 0.012 0.000 0.299 70 G C -2.368 172.148 174.900 -0.640 0.000 1.291 70 G CA -0.445 43.842 45.100 -1.355 0.000 0.841 70 G HN 1.417 nan 8.290 nan 0.000 0.500 71 L N 0.088 121.001 121.223 -0.517 0.000 2.408 71 L HA 0.610 4.957 4.340 0.012 0.000 0.268 71 L C 1.237 178.035 176.870 -0.119 0.000 0.986 71 L CA -0.742 53.978 54.840 -0.200 0.000 0.820 71 L CB 1.885 43.833 42.059 -0.185 0.000 1.303 71 L HN 0.668 nan 8.230 nan 0.000 0.411 72 M N 0.938 120.482 119.600 -0.093 0.000 2.159 72 M HA -0.138 4.349 4.480 0.012 0.000 0.263 72 M C 1.535 177.559 176.300 -0.460 0.000 1.063 72 M CA 1.412 56.540 55.300 -0.286 0.000 1.110 72 M CB -0.482 31.956 32.600 -0.270 0.000 1.374 72 M HN 0.725 nan 8.290 nan 0.000 0.411 73 D N -0.518 119.754 120.400 -0.214 0.000 2.178 73 D HA -0.179 4.468 4.640 0.012 0.000 0.202 73 D C 1.374 177.533 176.300 -0.234 0.000 0.974 73 D CA 1.220 55.078 54.000 -0.237 0.000 0.841 73 D CB -0.822 39.921 40.800 -0.095 0.000 0.953 73 D HN 0.316 nan 8.370 nan 0.000 0.478 74 N N 1.084 119.695 118.700 -0.149 0.000 2.244 74 N HA -0.027 4.720 4.740 0.012 0.000 0.183 74 N C 1.913 177.402 175.510 -0.035 0.000 1.016 74 N CA 1.503 54.504 53.050 -0.083 0.000 0.866 74 N CB -0.346 38.058 38.487 -0.139 0.000 0.980 74 N HN 0.375 nan 8.380 nan 0.000 0.430 75 A N 0.478 123.242 122.820 -0.094 0.000 1.898 75 A HA -0.045 4.282 4.320 0.012 0.000 0.216 75 A C 1.858 179.454 177.584 0.020 0.000 1.181 75 A CA 0.832 52.864 52.037 -0.009 0.000 0.620 75 A CB -0.748 18.223 19.000 -0.049 0.000 0.819 75 A HN 0.115 nan 8.150 nan 0.000 0.442 76 F N 0.167 120.097 119.950 -0.034 0.000 2.171 76 F HA -0.117 4.418 4.527 0.014 0.000 0.300 76 F C 2.327 178.170 175.800 0.071 0.000 1.090 76 F CA 1.587 59.567 58.000 -0.035 0.000 1.293 76 F CB -0.749 38.108 39.000 -0.237 0.000 1.013 76 F HN 0.289 nan 8.300 nan 0.000 0.486 77 E N -0.426 119.925 120.200 0.252 0.000 2.077 77 E HA -0.269 4.088 4.350 0.012 0.000 0.193 77 E C 2.156 178.853 176.600 0.161 0.000 0.989 77 E CA 1.384 57.924 56.400 0.234 0.000 0.800 77 E CB -0.750 29.071 29.700 0.201 0.000 0.746 77 E HN 0.491 nan 8.360 nan 0.000 0.452 78 Y N 0.539 120.879 120.300 0.067 0.000 2.128 78 Y HA -0.172 4.384 4.550 0.011 0.000 0.284 78 Y C 1.954 177.886 175.900 0.053 0.000 1.154 78 Y CA 2.078 60.206 58.100 0.047 0.000 1.149 78 Y CB -0.299 38.183 38.460 0.036 0.000 0.976 78 Y HN 0.057 nan 8.280 nan 0.000 0.505 79 I N 0.634 121.229 120.570 0.041 0.000 2.226 79 I HA -0.320 3.857 4.170 0.012 0.000 0.245 79 I C 2.617 178.697 176.117 -0.062 0.000 1.100 79 I CA 1.885 63.163 61.300 -0.037 0.000 1.374 79 I CB -0.520 37.566 38.000 0.142 0.000 1.057 79 I HN 0.225 nan 8.210 nan 0.000 0.413 80 K N 1.155 121.568 120.400 0.022 0.000 2.026 80 K HA -0.183 4.144 4.320 0.012 0.000 0.208 80 K C 1.544 178.123 176.600 -0.035 0.000 1.048 80 K CA 1.720 58.019 56.287 0.020 0.000 0.929 80 K CB -0.012 32.525 32.500 0.061 0.000 0.713 80 K HN 0.303 nan 8.250 nan 0.000 0.439 81 N N 0.779 119.433 118.700 -0.078 0.000 2.412 81 N HA -0.028 4.719 4.740 0.012 0.000 0.184 81 N C -0.215 175.196 175.510 -0.166 0.000 1.101 81 N CA 0.536 53.529 53.050 -0.095 0.000 0.881 81 N CB 0.301 38.754 38.487 -0.058 0.000 0.969 81 N HN 0.253 nan 8.380 nan 0.000 0.459 82 N N -0.385 118.132 118.700 -0.305 0.000 2.480 82 N HA 0.253 5.000 4.740 0.012 0.000 0.281 82 N C 0.317 175.697 175.510 -0.217 0.000 1.381 82 N CA 0.032 52.875 53.050 -0.345 0.000 0.903 82 N CB 0.963 39.009 38.487 -0.735 0.000 1.274 82 N HN 0.066 nan 8.380 nan 0.000 0.505 83 G N 0.052 108.808 108.800 -0.074 0.000 2.198 83 G HA2 0.032 3.999 3.960 0.012 0.000 0.257 83 G HA3 0.032 3.999 3.960 0.012 0.000 0.257 83 G C 0.651 175.523 174.900 -0.047 0.000 1.042 83 G CA 0.376 45.518 45.100 0.070 0.000 0.791 83 G HN 0.839 nan 8.290 nan 0.000 0.502 84 G N -1.494 107.254 108.800 -0.086 0.000 2.681 84 G HA2 0.063 4.030 3.960 0.012 0.000 0.220 84 G HA3 0.063 4.030 3.960 0.012 0.000 0.220 84 G C -0.338 174.473 174.900 -0.148 0.000 1.353 84 G CA -0.210 44.758 45.100 -0.220 0.000 0.872 84 G HN 1.325 nan 8.290 nan 0.000 0.557 85 L N 0.177 121.324 121.223 -0.127 0.000 2.346 85 L HA 0.700 5.047 4.340 0.012 0.000 0.276 85 L C 0.717 177.542 176.870 -0.075 0.000 1.006 85 L CA -1.016 53.796 54.840 -0.047 0.000 0.817 85 L CB 1.569 43.621 42.059 -0.012 0.000 1.272 85 L HN 0.747 nan 8.230 nan 0.000 0.421 86 I N 1.840 122.376 120.570 -0.055 0.000 2.886 86 I HA 0.150 4.327 4.170 0.012 0.000 0.299 86 I C 0.607 176.715 176.117 -0.016 0.000 1.044 86 I CA -0.136 61.136 61.300 -0.048 0.000 1.310 86 I CB 1.768 39.731 38.000 -0.061 0.000 1.441 86 I HN 0.704 nan 8.210 nan 0.000 0.578 87 T N 1.269 115.823 114.554 -0.000 0.000 2.860 87 T HA 0.086 4.443 4.350 0.012 0.000 0.299 87 T C 0.833 175.555 174.700 0.037 0.000 1.045 87 T CA -0.374 61.732 62.100 0.011 0.000 1.071 87 T CB 1.353 70.230 68.868 0.014 0.000 0.985 87 T HN 0.712 nan 8.240 nan 0.000 0.537 88 E N 1.727 121.940 120.200 0.022 0.000 2.058 88 E HA -0.125 4.232 4.350 0.012 0.000 0.194 88 E C 2.310 178.939 176.600 0.049 0.000 0.997 88 E CA 1.978 58.395 56.400 0.029 0.000 0.801 88 E CB -1.027 28.677 29.700 0.007 0.000 0.746 88 E HN 0.836 nan 8.360 nan 0.000 0.450 89 A N 0.707 123.551 122.820 0.040 0.000 1.917 89 A HA -0.136 4.191 4.320 0.012 0.000 0.219 89 A C 2.439 180.056 177.584 0.055 0.000 1.182 89 A CA 2.428 54.489 52.037 0.040 0.000 0.633 89 A CB -1.062 17.957 19.000 0.032 0.000 0.819 89 A HN 0.425 nan 8.150 nan 0.000 0.448 90 A N -3.360 119.504 122.820 0.074 0.000 2.014 90 A HA 0.166 4.493 4.320 0.012 0.000 0.218 90 A C 0.995 178.700 177.584 0.201 0.000 1.163 90 A CA 1.170 53.269 52.037 0.104 0.000 0.652 90 A CB -0.199 18.849 19.000 0.080 0.000 0.808 90 A HN 0.664 nan 8.150 nan 0.000 0.449 91 Y N 0.431 120.730 120.300 -0.001 0.000 2.516 91 Y HA 0.254 4.811 4.550 0.012 0.000 0.329 91 Y C -2.659 173.245 175.900 0.006 0.000 1.095 91 Y CA -2.526 55.574 58.100 -0.000 0.000 1.213 91 Y CB 1.442 39.899 38.460 -0.005 0.000 1.109 91 Y HN 0.132 nan 8.280 nan 0.000 0.630 92 P HA -0.133 nan 4.420 nan 0.000 0.267 92 P C -0.614 176.664 177.300 -0.037 0.000 1.200 92 P CA 0.294 63.381 63.100 -0.022 0.000 0.772 92 P CB 0.983 32.670 31.700 -0.022 0.000 0.855 93 Y N 3.402 123.647 120.300 -0.090 0.000 2.526 93 Y HA 0.003 4.561 4.550 0.012 0.000 0.330 93 Y C 1.491 177.354 175.900 -0.062 0.000 1.156 93 Y CA 0.245 58.303 58.100 -0.071 0.000 1.419 93 Y CB 0.454 38.924 38.460 0.015 0.000 1.250 93 Y HN 0.258 nan 8.280 nan 0.000 0.540 94 R N 4.220 124.377 120.500 -0.573 0.000 2.373 94 R HA 0.314 4.661 4.340 0.012 0.000 0.221 94 R C 0.903 176.807 176.300 -0.660 0.000 0.893 94 R CA 0.491 56.301 56.100 -0.484 0.000 1.049 94 R CB -0.362 29.748 30.300 -0.316 0.000 1.119 94 R HN 0.819 nan 8.270 nan 0.000 0.535 95 A N 0.746 122.777 122.820 -1.315 0.000 2.860 95 A HA -0.113 4.214 4.320 0.012 0.000 0.267 95 A C 0.298 177.696 177.584 -0.309 0.000 1.421 95 A CA 1.060 52.599 52.037 -0.830 0.000 0.831 95 A CB -1.787 16.948 19.000 -0.441 0.000 1.041 95 A HN 0.549 nan 8.150 nan 0.000 0.623 96 A N -1.494 121.168 122.820 -0.262 0.000 2.594 96 A HA 0.734 5.061 4.320 0.012 0.000 0.296 96 A C -0.319 177.217 177.584 -0.080 0.000 1.061 96 A CA 0.176 52.143 52.037 -0.117 0.000 0.689 96 A CB 0.709 19.642 19.000 -0.112 0.000 1.280 96 A HN 1.293 nan 8.150 nan 0.000 0.406 97 R N 0.876 121.364 120.500 -0.019 0.000 2.340 97 R HA 0.536 4.883 4.340 0.012 0.000 0.300 97 R C 0.513 176.810 176.300 -0.005 0.000 1.069 97 R CA 0.911 57.016 56.100 0.009 0.000 0.984 97 R CB 0.848 31.174 30.300 0.044 0.000 1.003 97 R HN 1.087 nan 8.270 nan 0.000 0.459 98 G N 1.166 109.969 108.800 0.004 0.000 3.211 98 G HA2 0.278 4.245 3.960 0.012 0.000 0.262 98 G HA3 0.278 4.245 3.960 0.012 0.000 0.262 98 G C -1.058 173.866 174.900 0.041 0.000 1.352 98 G CA -0.636 44.467 45.100 0.005 0.000 1.004 98 G HN 0.544 nan 8.290 nan 0.000 0.559 99 T N -0.273 114.308 114.554 0.047 0.000 2.919 99 T HA 0.214 4.571 4.350 0.012 0.000 0.302 99 T C 0.446 175.216 174.700 0.117 0.000 1.031 99 T CA -0.036 62.103 62.100 0.064 0.000 1.127 99 T CB 0.953 69.851 68.868 0.051 0.000 0.952 99 T HN 0.690 nan 8.240 nan 0.000 0.540 100 C N 4.791 124.149 119.300 0.097 0.000 2.595 100 C HA 0.235 4.702 4.460 0.012 0.000 0.374 100 C C 0.613 175.654 174.990 0.085 0.000 1.250 100 C CA -0.589 58.490 59.018 0.102 0.000 1.595 100 C CB -2.508 25.261 27.740 0.049 0.000 2.257 100 C HN 0.850 nan 8.230 nan 0.000 0.568 101 N N 3.165 121.957 118.700 0.154 0.000 2.541 101 N HA 0.131 4.878 4.740 0.012 0.000 0.297 101 N C 1.114 176.618 175.510 -0.009 0.000 1.503 101 N CA -0.229 52.888 53.050 0.112 0.000 0.919 101 N CB 0.976 39.575 38.487 0.186 0.000 1.305 101 N HN 0.667 nan 8.380 nan 0.000 0.501 102 V N -2.683 117.068 119.914 -0.271 0.000 2.667 102 V HA 0.014 4.141 4.120 0.012 0.000 0.252 102 V C 2.156 178.163 176.094 -0.145 0.000 1.065 102 V CA 1.427 63.484 62.300 -0.404 0.000 1.083 102 V CB -0.731 30.819 31.823 -0.454 0.000 0.692 102 V HN 0.286 nan 8.190 nan 0.000 0.468 103 A N 2.656 125.432 122.820 -0.074 0.000 1.851 103 A HA -0.248 4.079 4.320 0.012 0.000 0.216 103 A C 2.491 180.070 177.584 -0.009 0.000 1.195 103 A CA 2.653 54.671 52.037 -0.031 0.000 0.622 103 A CB -0.683 18.310 19.000 -0.012 0.000 0.831 103 A HN 0.748 nan 8.150 nan 0.000 0.444 104 R N -0.430 120.076 120.500 0.011 0.000 2.115 104 R HA 0.109 4.456 4.340 0.012 0.000 0.230 104 R C 2.124 178.447 176.300 0.037 0.000 1.111 104 R CA 1.476 57.592 56.100 0.027 0.000 0.976 104 R CB -0.636 29.688 30.300 0.039 0.000 0.870 104 R HN 0.321 nan 8.270 nan 0.000 0.445 105 A N 1.661 124.511 122.820 0.050 0.000 1.908 105 A HA -0.061 4.266 4.320 0.012 0.000 0.218 105 A C 2.512 180.119 177.584 0.038 0.000 1.181 105 A CA 1.707 53.792 52.037 0.081 0.000 0.627 105 A CB -0.806 18.279 19.000 0.143 0.000 0.818 105 A HN 0.572 nan 8.150 nan 0.000 0.445 106 A N -1.271 121.549 122.820 0.001 0.000 2.067 106 A HA -0.095 4.232 4.320 0.012 0.000 0.219 106 A C 2.025 179.614 177.584 0.008 0.000 1.158 106 A CA 1.871 53.906 52.037 -0.004 0.000 0.661 106 A CB -0.417 18.570 19.000 -0.022 0.000 0.801 106 A HN 0.534 nan 8.150 nan 0.000 0.452 107 Q N 0.853 120.661 119.800 0.012 0.000 2.112 107 Q HA -0.167 4.180 4.340 0.012 0.000 0.206 107 Q C 1.332 177.341 176.000 0.016 0.000 0.987 107 Q CA 2.275 58.087 55.803 0.014 0.000 0.858 107 Q CB -0.237 28.511 28.738 0.017 0.000 0.905 107 Q HN 0.672 nan 8.270 nan 0.000 0.420 108 N N -1.335 117.378 118.700 0.021 0.000 2.254 108 N HA 0.119 4.866 4.740 0.012 0.000 0.190 108 N C -0.670 174.853 175.510 0.022 0.000 1.107 108 N CA 0.269 53.332 53.050 0.021 0.000 0.869 108 N CB 0.960 39.462 38.487 0.024 0.000 0.983 108 N HN -0.087 nan 8.380 nan 0.000 0.487 109 S N 1.189 116.902 115.700 0.022 0.000 2.356 109 S HA 0.211 4.688 4.470 0.012 0.000 0.171 109 S C -1.973 172.635 174.600 0.013 0.000 1.399 109 S CA -0.705 57.508 58.200 0.021 0.000 1.225 109 S CB 2.290 65.508 63.200 0.030 0.000 1.271 109 S HN 0.093 nan 8.310 nan 0.000 0.427 110 P HA 0.007 nan 4.420 nan 0.000 0.225 110 P C 0.325 177.623 177.300 -0.002 0.000 1.156 110 P CA 0.376 63.479 63.100 0.004 0.000 0.787 110 P CB -0.037 31.670 31.700 0.012 0.000 0.802 111 V N 2.663 122.578 119.914 0.001 0.000 2.539 111 V HA -0.002 4.125 4.120 0.012 0.000 0.300 111 V C 0.871 176.944 176.094 -0.036 0.000 1.019 111 V CA 0.553 62.850 62.300 -0.005 0.000 1.160 111 V CB 0.091 31.916 31.823 0.004 0.000 0.901 111 V HN 0.060 nan 8.190 nan 0.000 0.481 112 V N 3.590 123.461 119.914 -0.072 0.000 3.007 112 V HA 0.786 4.913 4.120 0.012 0.000 0.311 112 V C -0.672 175.296 176.094 -0.210 0.000 1.120 112 V CA -0.848 61.353 62.300 -0.164 0.000 0.980 112 V CB 2.222 33.882 31.823 -0.271 0.000 1.033 112 V HN 0.368 nan 8.190 nan 0.000 0.429 113 V N 3.706 123.493 119.914 -0.211 0.000 2.417 113 V HA 0.540 4.667 4.120 0.012 0.000 0.291 113 V C -0.268 175.690 176.094 -0.227 0.000 1.024 113 V CA -0.306 61.909 62.300 -0.143 0.000 0.861 113 V CB 1.026 32.821 31.823 -0.047 0.000 0.985 113 V HN 0.986 nan 8.190 nan 0.000 0.436 114 H N 5.055 124.109 119.070 -0.026 0.000 2.496 114 H HA 0.695 5.258 4.556 0.011 0.000 0.342 114 H C -0.207 175.062 175.328 -0.097 0.000 1.170 114 H CA -0.290 55.721 56.048 -0.063 0.000 1.274 114 H CB 2.405 32.118 29.762 -0.082 0.000 1.538 114 H HN 0.694 nan 8.280 nan 0.000 0.542 115 I N -1.658 118.946 120.570 0.056 0.000 2.865 115 I HA 0.290 4.467 4.170 0.012 0.000 0.302 115 I C -0.174 175.923 176.117 -0.033 0.000 1.140 115 I CA -0.861 60.428 61.300 -0.018 0.000 1.021 115 I CB 2.585 40.592 38.000 0.012 0.000 1.233 115 I HN 0.245 nan 8.210 nan 0.000 0.427 116 D N 2.926 123.281 120.400 -0.076 0.000 2.289 116 D HA 0.291 4.938 4.640 0.012 0.000 0.207 116 D C 0.888 177.150 176.300 -0.062 0.000 0.966 116 D CA 1.376 55.329 54.000 -0.078 0.000 0.868 116 D CB 0.769 41.512 40.800 -0.095 0.000 0.943 116 D HN 0.938 nan 8.370 nan 0.000 0.514 117 G N -0.423 108.344 108.800 -0.055 0.000 2.398 117 G HA2 0.149 4.116 3.960 0.012 0.000 0.251 117 G HA3 0.149 4.116 3.960 0.012 0.000 0.251 117 G C -1.435 173.416 174.900 -0.082 0.000 1.277 117 G CA -0.642 44.430 45.100 -0.047 0.000 0.927 117 G HN 0.246 nan 8.290 nan 0.000 0.477 118 H N -0.881 118.056 119.070 -0.222 0.000 3.008 118 H HA 0.838 5.401 4.556 0.012 0.000 0.354 118 H C -1.445 173.652 175.328 -0.384 0.000 1.252 118 H CA -0.815 54.984 56.048 -0.414 0.000 1.117 118 H CB 2.019 31.471 29.762 -0.517 0.000 1.857 118 H HN 0.704 nan 8.280 nan 0.000 0.547 119 Q N 1.355 120.837 119.800 -0.531 0.000 2.347 119 Q HA 0.295 4.642 4.340 0.012 0.000 0.271 119 Q C -1.713 173.955 176.000 -0.555 0.000 1.064 119 Q CA -0.522 54.928 55.803 -0.588 0.000 0.800 119 Q CB 1.996 30.293 28.738 -0.735 0.000 1.304 119 Q HN 0.595 nan 8.270 nan 0.000 0.438 120 D N 1.939 122.196 120.400 -0.238 0.000 2.210 120 D HA 0.290 4.937 4.640 0.012 0.000 0.249 120 D C -0.561 175.707 176.300 -0.052 0.000 1.078 120 D CA -0.269 53.671 54.000 -0.100 0.000 0.875 120 D CB 1.583 42.376 40.800 -0.011 0.000 1.175 120 D HN 0.342 nan 8.370 nan 0.000 0.440 121 V N 3.976 123.912 119.914 0.038 0.000 2.555 121 V HA 0.152 4.279 4.120 0.012 0.000 0.286 121 V C -1.908 174.222 176.094 0.060 0.000 1.044 121 V CA -1.355 61.012 62.300 0.112 0.000 1.026 121 V CB 0.843 32.750 31.823 0.139 0.000 0.981 121 V HN 0.427 nan 8.190 nan 0.000 0.480 122 P HA 0.038 nan 4.420 nan 0.000 0.260 122 P C -0.112 177.209 177.300 0.036 0.000 1.172 122 P CA 0.235 63.359 63.100 0.040 0.000 0.760 122 P CB 0.265 31.991 31.700 0.043 0.000 0.773 123 A N 4.516 127.352 122.820 0.027 0.000 2.591 123 A HA -0.060 4.267 4.320 0.012 0.000 0.244 123 A C 1.084 178.685 177.584 0.028 0.000 1.031 123 A CA 0.349 52.400 52.037 0.024 0.000 0.767 123 A CB -0.755 18.257 19.000 0.019 0.000 0.942 123 A HN 0.760 nan 8.150 nan 0.000 0.514 124 N N -0.367 118.350 118.700 0.028 0.000 2.828 124 N HA -0.157 4.590 4.740 0.012 0.000 0.248 124 N C 0.157 175.697 175.510 0.049 0.000 1.044 124 N CA 1.555 54.627 53.050 0.037 0.000 0.851 124 N CB -1.538 36.971 38.487 0.036 0.000 1.136 124 N HN 0.786 nan 8.380 nan 0.000 0.572 125 S N 0.256 115.986 115.700 0.051 0.000 2.592 125 S HA 0.236 4.713 4.470 0.012 0.000 0.305 125 S C 1.154 175.810 174.600 0.093 0.000 1.118 125 S CA -0.502 57.738 58.200 0.066 0.000 1.075 125 S CB 0.545 63.781 63.200 0.060 0.000 1.107 125 S HN 0.125 nan 8.310 nan 0.000 0.503 126 E N 2.504 122.784 120.200 0.134 0.000 2.204 126 E HA -0.141 4.216 4.350 0.012 0.000 0.195 126 E C 1.661 178.412 176.600 0.251 0.000 0.990 126 E CA 0.993 57.547 56.400 0.256 0.000 0.821 126 E CB 0.175 30.077 29.700 0.338 0.000 0.750 126 E HN 0.784 nan 8.360 nan 0.000 0.477 127 E N 1.276 121.558 120.200 0.136 0.000 2.047 127 E HA -0.198 4.159 4.350 0.012 0.000 0.191 127 E C 1.441 178.101 176.600 0.100 0.000 0.987 127 E CA 0.949 57.402 56.400 0.089 0.000 0.799 127 E CB -0.392 29.339 29.700 0.052 0.000 0.752 127 E HN 0.252 nan 8.360 nan 0.000 0.449 128 D N 0.885 121.342 120.400 0.096 0.000 2.178 128 D HA -0.082 4.565 4.640 0.012 0.000 0.202 128 D C 2.121 178.490 176.300 0.114 0.000 0.974 128 D CA 0.444 54.501 54.000 0.096 0.000 0.841 128 D CB -0.111 40.742 40.800 0.089 0.000 0.953 128 D HN 0.080 nan 8.370 nan 0.000 0.478 129 L N 1.321 122.614 121.223 0.117 0.000 2.046 129 L HA -0.090 4.257 4.340 0.012 0.000 0.208 129 L C 2.199 179.194 176.870 0.209 0.000 1.077 129 L CA 1.680 56.561 54.840 0.069 0.000 0.747 129 L CB -0.794 41.189 42.059 -0.127 0.000 0.896 129 L HN -0.063 nan 8.230 nan 0.000 0.432 130 A N -0.290 122.758 122.820 0.381 0.000 1.883 130 A HA -0.244 4.083 4.320 0.012 0.000 0.217 130 A C 2.430 180.166 177.584 0.254 0.000 1.186 130 A CA 1.987 54.220 52.037 0.327 0.000 0.624 130 A CB -0.576 18.409 19.000 -0.025 0.000 0.822 130 A HN 0.526 nan 8.150 nan 0.000 0.444 131 R N -0.717 119.877 120.500 0.156 0.000 2.115 131 R HA -0.021 4.326 4.340 0.012 0.000 0.230 131 R C 2.447 178.802 176.300 0.092 0.000 1.111 131 R CA 1.052 57.227 56.100 0.125 0.000 0.976 131 R CB -0.403 29.944 30.300 0.079 0.000 0.870 131 R HN 0.528 nan 8.270 nan 0.000 0.445 132 A N 0.677 123.521 122.820 0.041 0.000 1.898 132 A HA -0.084 4.243 4.320 0.012 0.000 0.216 132 A C 2.309 179.868 177.584 -0.041 0.000 1.181 132 A CA 1.134 53.072 52.037 -0.166 0.000 0.620 132 A CB -0.426 18.435 19.000 -0.231 0.000 0.819 132 A HN 0.099 nan 8.150 nan 0.000 0.442 133 V N 0.000 120.022 119.914 0.180 0.000 2.407 133 V HA -0.233 3.894 4.120 0.012 0.000 0.248 133 V C 2.977 179.355 176.094 0.473 0.000 1.055 133 V CA 1.740 64.258 62.300 0.364 0.000 1.049 133 V CB -1.128 31.043 31.823 0.581 0.000 0.662 133 V HN 0.600 nan 8.190 nan 0.000 0.455 134 A N 0.148 123.207 122.820 0.399 0.000 2.070 134 A HA -0.184 4.143 4.320 0.012 0.000 0.220 134 A C 1.997 179.811 177.584 0.383 0.000 1.159 134 A CA 1.833 54.052 52.037 0.302 0.000 0.656 134 A CB -0.416 18.737 19.000 0.255 0.000 0.800 134 A HN 0.620 nan 8.150 nan 0.000 0.453 135 N N -0.823 118.065 118.700 0.314 0.000 2.415 135 N HA 0.061 4.808 4.740 0.012 0.000 0.174 135 N C 0.397 175.948 175.510 0.068 0.000 1.048 135 N CA 0.929 54.123 53.050 0.240 0.000 0.895 135 N CB 0.292 38.791 38.487 0.019 0.000 1.036 135 N HN 0.892 nan 8.380 nan 0.000 0.449 136 Q N -1.059 118.715 119.800 -0.044 0.000 2.848 136 Q HA 0.393 4.741 4.340 0.012 0.000 0.288 136 Q C -3.389 172.414 176.000 -0.329 0.000 0.907 136 Q CA -1.423 54.018 55.803 -0.604 0.000 0.792 136 Q CB 1.386 29.856 28.738 -0.446 0.000 1.534 136 Q HN -0.237 nan 8.270 nan 0.000 0.419 137 P HA 0.187 nan 4.420 nan 0.000 0.269 137 P C -1.029 176.279 177.300 0.013 0.000 1.209 137 P CA -0.122 62.950 63.100 -0.047 0.000 0.776 137 P CB 0.761 32.437 31.700 -0.041 0.000 0.876 138 V N 2.289 122.256 119.914 0.088 0.000 2.656 138 V HA 0.280 4.407 4.120 0.012 0.000 0.307 138 V C 0.036 176.199 176.094 0.115 0.000 1.051 138 V CA -0.517 61.853 62.300 0.118 0.000 0.893 138 V CB 2.114 33.993 31.823 0.093 0.000 0.999 138 V HN 0.404 nan 8.190 nan 0.000 0.426 139 S N 3.136 118.940 115.700 0.173 0.000 2.523 139 S HA 0.643 5.120 4.470 0.012 0.000 0.275 139 S C -0.173 174.462 174.600 0.058 0.000 1.281 139 S CA -0.440 57.832 58.200 0.120 0.000 1.050 139 S CB 1.199 64.514 63.200 0.192 0.000 0.937 139 S HN 0.904 nan 8.310 nan 0.000 0.492 140 V N -0.061 119.845 119.914 -0.013 0.000 3.130 140 V HA 1.023 5.150 4.120 0.012 0.000 0.310 140 V C -0.518 175.533 176.094 -0.071 0.000 1.158 140 V CA -1.327 60.945 62.300 -0.046 0.000 1.029 140 V CB 1.520 33.286 31.823 -0.095 0.000 1.057 140 V HN 0.882 nan 8.190 nan 0.000 0.436 141 A N 1.848 124.630 122.820 -0.063 0.000 2.337 141 A HA 1.019 5.346 4.320 0.012 0.000 0.329 141 A C -0.282 177.263 177.584 -0.065 0.000 1.146 141 A CA -0.097 51.898 52.037 -0.070 0.000 0.800 141 A CB 1.528 20.501 19.000 -0.045 0.000 1.220 141 A HN 2.422 nan 8.150 nan 0.000 0.472 142 V N -0.768 119.096 119.914 -0.083 0.000 3.206 142 V HA 0.666 4.793 4.120 0.012 0.000 0.305 142 V C -0.493 175.522 176.094 -0.132 0.000 1.257 142 V CA -0.847 61.399 62.300 -0.089 0.000 1.057 142 V CB 1.687 33.447 31.823 -0.104 0.000 1.075 142 V HN 0.941 nan 8.190 nan 0.000 0.443 143 E N 0.879 120.992 120.200 -0.145 0.000 2.089 143 E HA 0.659 5.016 4.350 0.012 0.000 0.284 143 E C 0.299 176.653 176.600 -0.411 0.000 1.023 143 E CA 0.081 56.388 56.400 -0.156 0.000 0.819 143 E CB 1.490 31.163 29.700 -0.044 0.000 1.076 143 E HN 1.051 nan 8.360 nan 0.000 0.396 144 A N 3.195 125.715 122.820 -0.499 0.000 2.431 144 A HA 0.035 4.362 4.320 0.012 0.000 0.239 144 A C 1.507 178.944 177.584 -0.244 0.000 1.230 144 A CA 0.209 51.692 52.037 -0.923 0.000 0.928 144 A CB 0.199 18.554 19.000 -1.076 0.000 1.006 144 A HN 0.576 nan 8.150 nan 0.000 0.520 145 S N -0.386 115.253 115.700 -0.101 0.000 2.527 145 S HA 0.222 4.699 4.470 0.012 0.000 0.222 145 S C 1.163 175.819 174.600 0.093 0.000 0.985 145 S CA 0.363 58.569 58.200 0.010 0.000 0.921 145 S CB -0.447 62.754 63.200 0.001 0.000 0.772 145 S HN 0.630 nan 8.310 nan 0.000 0.529 146 G N 1.217 110.097 108.800 0.134 0.000 2.527 146 G HA2 0.344 4.311 3.960 0.012 0.000 0.248 146 G HA3 0.344 4.311 3.960 0.012 0.000 0.248 146 G C 0.520 175.614 174.900 0.323 0.000 1.231 146 G CA -0.619 44.613 45.100 0.219 0.000 0.838 146 G HN 0.140 nan 8.290 nan 0.000 0.570 147 K N 1.608 122.202 120.400 0.323 0.000 2.044 147 K HA -0.126 4.201 4.320 0.012 0.000 0.210 147 K C 2.868 179.792 176.600 0.541 0.000 1.049 147 K CA 1.978 58.527 56.287 0.437 0.000 0.927 147 K CB -0.500 32.170 32.500 0.283 0.000 0.713 147 K HN 0.531 nan 8.250 nan 0.000 0.443 148 A N -0.101 123.002 122.820 0.471 0.000 1.883 148 A HA -0.205 4.122 4.320 0.012 0.000 0.217 148 A C 2.214 180.159 177.584 0.603 0.000 1.186 148 A CA 1.773 54.154 52.037 0.573 0.000 0.624 148 A CB -0.906 18.466 19.000 0.621 0.000 0.822 148 A HN 0.377 nan 8.150 nan 0.000 0.444 149 F N -0.452 119.677 119.950 0.298 0.000 2.084 149 F HA -0.128 4.406 4.527 0.011 0.000 0.296 149 F C 2.347 178.329 175.800 0.304 0.000 1.111 149 F CA 2.128 60.084 58.000 -0.075 0.000 1.224 149 F CB -0.352 38.598 39.000 -0.084 0.000 0.991 149 F HN 0.222 nan 8.300 nan 0.000 0.471 150 M N -1.054 118.942 119.600 0.661 0.000 2.144 150 M HA -0.251 4.236 4.480 0.012 0.000 0.260 150 M C 0.991 177.439 176.300 0.246 0.000 1.067 150 M CA 1.956 57.525 55.300 0.449 0.000 1.095 150 M CB -0.364 32.290 32.600 0.090 0.000 1.365 150 M HN 0.155 nan 8.290 nan 0.000 0.406 151 F N -1.867 118.309 119.950 0.377 0.000 2.639 151 F HA 0.179 4.713 4.527 0.012 0.000 0.300 151 F C 0.112 175.982 175.800 0.115 0.000 1.109 151 F CA -0.859 57.284 58.000 0.238 0.000 1.335 151 F CB -0.756 38.336 39.000 0.152 0.000 1.014 151 F HN 0.023 nan 8.300 nan 0.000 0.537 152 Y N 1.411 121.749 120.300 0.064 0.000 2.597 152 Y HA 0.125 4.683 4.550 0.013 0.000 0.336 152 Y C 1.391 177.045 175.900 -0.410 0.000 1.216 152 Y CA 0.229 58.224 58.100 -0.175 0.000 1.463 152 Y CB 0.954 39.145 38.460 -0.448 0.000 1.303 152 Y HN 0.137 nan 8.280 nan 0.000 0.576 153 S N 2.156 117.204 115.700 -1.087 0.000 2.818 153 S HA 0.241 4.718 4.470 0.012 0.000 0.251 153 S C -0.403 173.567 174.600 -1.050 0.000 1.083 153 S CA 0.177 57.831 58.200 -0.911 0.000 0.871 153 S CB 0.079 63.024 63.200 -0.424 0.000 0.831 153 S HN 0.816 nan 8.310 nan 0.000 0.470 154 E N -0.373 119.161 120.200 -1.111 0.000 2.416 154 E HA 0.547 4.904 4.350 0.012 0.000 0.280 154 E C -0.040 176.401 176.600 -0.266 0.000 1.055 154 E CA -0.834 55.204 56.400 -0.603 0.000 0.825 154 E CB 0.787 30.304 29.700 -0.305 0.000 1.312 154 E HN 0.910 nan 8.360 nan 0.000 0.452 155 G N -0.416 108.360 108.800 -0.040 0.000 2.698 155 G HA2 -0.136 3.831 3.960 0.012 0.000 0.225 155 G HA3 -0.136 3.831 3.960 0.012 0.000 0.225 155 G C -0.844 174.169 174.900 0.190 0.000 1.345 155 G CA -0.467 44.667 45.100 0.058 0.000 0.871 155 G HN 0.775 nan 8.290 nan 0.000 0.540 156 V N 1.105 121.095 119.914 0.127 0.000 2.389 156 V HA 0.423 4.550 4.120 0.012 0.000 0.264 156 V C 0.638 176.860 176.094 0.213 0.000 1.049 156 V CA -0.110 62.274 62.300 0.140 0.000 0.932 156 V CB 0.748 32.644 31.823 0.122 0.000 1.011 156 V HN 0.821 nan 8.190 nan 0.000 0.475 157 F N 5.576 125.567 119.950 0.069 0.000 2.557 157 F HA 0.163 4.697 4.527 0.011 0.000 0.384 157 F C 1.574 177.427 175.800 0.089 0.000 1.057 157 F CA 0.430 58.462 58.000 0.054 0.000 1.169 157 F CB 1.027 39.914 39.000 -0.188 0.000 1.070 157 F HN 0.643 nan 8.300 nan 0.000 0.554 158 T N 1.984 116.262 114.554 -0.461 0.000 3.040 158 T HA 0.595 4.952 4.350 0.012 0.000 0.250 158 T C 0.726 175.121 174.700 -0.509 0.000 1.058 158 T CA 0.200 62.100 62.100 -0.333 0.000 0.988 158 T CB -0.318 68.454 68.868 -0.159 0.000 0.993 158 T HN 1.139 nan 8.240 nan 0.000 0.519 159 G N 0.439 108.535 108.800 -1.174 0.000 2.346 159 G HA2 0.189 4.156 3.960 0.012 0.000 0.294 159 G HA3 0.189 4.156 3.960 0.012 0.000 0.294 159 G C -1.859 172.761 174.900 -0.466 0.000 1.294 159 G CA -1.006 43.682 45.100 -0.688 0.000 0.962 159 G HN 0.342 nan 8.290 nan 0.000 0.508 160 E N -0.740 119.468 120.200 0.012 0.000 2.283 160 E HA 0.600 4.957 4.350 0.012 0.000 0.278 160 E C 0.154 176.918 176.600 0.273 0.000 1.027 160 E CA 0.170 56.633 56.400 0.105 0.000 0.843 160 E CB 0.882 30.646 29.700 0.108 0.000 1.062 160 E HN 1.214 nan 8.360 nan 0.000 0.401 161 C N 1.605 121.044 119.300 0.232 0.000 3.241 161 C HA 0.868 5.335 4.460 0.012 0.000 0.348 161 C C 0.569 175.658 174.990 0.165 0.000 1.180 161 C CA -0.612 58.562 59.018 0.260 0.000 1.273 161 C CB 0.613 28.597 27.740 0.408 0.000 1.620 161 C HN 0.793 nan 8.230 nan 0.000 0.510 162 G N 0.777 109.652 108.800 0.125 0.000 2.849 162 G HA2 0.674 4.641 3.960 0.012 0.000 0.174 162 G HA3 0.674 4.641 3.960 0.012 0.000 0.174 162 G C 0.447 175.391 174.900 0.073 0.000 1.370 162 G CA 0.357 45.510 45.100 0.088 0.000 1.040 162 G HN 1.682 nan 8.290 nan 0.000 0.582 163 T N -2.106 112.478 114.554 0.051 0.000 3.380 163 T HA 0.340 4.697 4.350 0.012 0.000 0.289 163 T C -0.085 174.627 174.700 0.020 0.000 1.012 163 T CA -0.200 61.921 62.100 0.036 0.000 0.944 163 T CB 0.174 69.064 68.868 0.036 0.000 1.172 163 T HN 0.371 nan 8.240 nan 0.000 0.502 164 E N 2.483 122.694 120.200 0.018 0.000 1.852 164 E HA 0.238 4.595 4.350 0.012 0.000 0.276 164 E C -0.171 176.426 176.600 -0.005 0.000 1.163 164 E CA -0.337 56.068 56.400 0.009 0.000 1.117 164 E CB 0.141 29.849 29.700 0.013 0.000 1.124 164 E HN 0.596 nan 8.360 nan 0.000 0.458 165 L N 3.462 124.680 121.223 -0.008 0.000 2.628 165 L HA -0.091 4.256 4.340 0.012 0.000 0.274 165 L C 0.679 177.542 176.870 -0.012 0.000 1.209 165 L CA 0.482 55.311 54.840 -0.018 0.000 0.930 165 L CB -0.122 41.928 42.059 -0.016 0.000 1.183 165 L HN 0.538 nan 8.230 nan 0.000 0.492 166 D N -0.707 119.689 120.400 -0.007 0.000 2.480 166 D HA 0.074 4.721 4.640 0.012 0.000 0.276 166 D C -0.054 176.300 176.300 0.089 0.000 1.294 166 D CA -0.270 53.744 54.000 0.023 0.000 0.829 166 D CB 0.102 40.910 40.800 0.012 0.000 1.242 166 D HN 0.478 nan 8.370 nan 0.000 0.513 167 H N -0.030 118.983 119.070 -0.094 0.000 2.856 167 H HA 0.662 5.225 4.556 0.012 0.000 0.355 167 H C -0.634 174.625 175.328 -0.116 0.000 1.079 167 H CA -0.532 55.447 56.048 -0.114 0.000 1.240 167 H CB 2.020 31.647 29.762 -0.224 0.000 1.701 167 H HN 0.079 nan 8.280 nan 0.000 0.527 168 G N 3.526 112.069 108.800 -0.427 0.000 2.335 168 G HA2 0.554 4.521 3.960 0.012 0.000 0.316 168 G HA3 0.554 4.521 3.960 0.012 0.000 0.316 168 G C -0.610 173.977 174.900 -0.522 0.000 1.129 168 G CA 0.058 44.957 45.100 -0.336 0.000 0.899 168 G HN 0.683 nan 8.290 nan 0.000 0.448 169 V N -0.539 119.170 119.914 -0.341 0.000 3.087 169 V HA 1.011 5.138 4.120 0.012 0.000 0.311 169 V C -0.124 175.898 176.094 -0.121 0.000 1.333 169 V CA -0.997 61.137 62.300 -0.277 0.000 1.054 169 V CB 1.278 32.948 31.823 -0.254 0.000 1.123 169 V HN 1.521 nan 8.190 nan 0.000 0.473 170 A N -0.327 122.457 122.820 -0.060 0.000 2.486 170 A HA 0.829 5.156 4.320 0.012 0.000 0.300 170 A C -1.137 176.496 177.584 0.081 0.000 1.048 170 A CA -0.584 51.463 52.037 0.016 0.000 0.696 170 A CB 1.912 20.933 19.000 0.036 0.000 1.278 170 A HN 1.343 nan 8.150 nan 0.000 0.405 171 V N 3.019 122.994 119.914 0.102 0.000 2.364 171 V HA 0.323 4.450 4.120 0.012 0.000 0.272 171 V C 1.009 177.264 176.094 0.268 0.000 1.036 171 V CA 0.226 62.639 62.300 0.188 0.000 0.880 171 V CB 1.241 33.128 31.823 0.108 0.000 0.991 171 V HN 1.161 nan 8.190 nan 0.000 0.460 172 V N 1.971 122.090 119.914 0.341 0.000 3.483 172 V HA 0.827 4.954 4.120 0.012 0.000 0.301 172 V C 0.632 176.973 176.094 0.411 0.000 1.389 172 V CA 0.653 63.196 62.300 0.404 0.000 1.101 172 V CB -0.264 31.790 31.823 0.384 0.000 0.971 172 V HN 1.016 nan 8.190 nan 0.000 0.434 173 G N -0.048 108.967 108.800 0.359 0.000 2.315 173 G HA2 0.511 4.478 3.960 0.012 0.000 0.294 173 G HA3 0.511 4.478 3.960 0.012 0.000 0.294 173 G C -1.623 173.461 174.900 0.306 0.000 1.300 173 G CA -0.086 45.115 45.100 0.169 0.000 0.843 173 G HN 1.149 nan 8.290 nan 0.000 0.527 174 Y N -2.241 118.109 120.300 0.083 0.000 2.677 174 Y HA 0.884 5.441 4.550 0.012 0.000 0.334 174 Y C 0.145 175.816 175.900 -0.382 0.000 1.196 174 Y CA -0.702 57.319 58.100 -0.132 0.000 1.059 174 Y CB 1.132 39.442 38.460 -0.250 0.000 1.315 174 Y HN 1.879 nan 8.280 nan 0.000 0.455 175 G N -0.042 108.374 108.800 -0.639 0.000 2.570 175 G HA2 0.557 4.524 3.960 0.012 0.000 0.310 175 G HA3 0.557 4.524 3.960 0.012 0.000 0.310 175 G C -2.397 171.982 174.900 -0.868 0.000 1.266 175 G CA -0.574 44.143 45.100 -0.639 0.000 0.825 175 G HN 0.916 nan 8.290 nan 0.000 0.483 176 V N 0.765 120.444 119.914 -0.392 0.000 2.577 176 V HA 0.713 4.840 4.120 0.012 0.000 0.303 176 V C 0.742 176.924 176.094 0.148 0.000 1.042 176 V CA -0.287 61.926 62.300 -0.145 0.000 0.872 176 V CB 0.914 32.682 31.823 -0.091 0.000 0.998 176 V HN 1.413 nan 8.190 nan 0.000 0.423 177 A N 3.113 126.106 122.820 0.289 0.000 2.366 177 A HA 0.391 4.719 4.320 0.012 0.000 0.250 177 A C 1.245 178.893 177.584 0.107 0.000 1.099 177 A CA -0.081 52.100 52.037 0.239 0.000 0.794 177 A CB 0.154 19.265 19.000 0.185 0.000 1.056 177 A HN 0.850 nan 8.150 nan 0.000 0.499 178 E N 0.595 120.837 120.200 0.071 0.000 2.160 178 E HA -0.180 4.177 4.350 0.012 0.000 0.195 178 E C 0.955 177.572 176.600 0.029 0.000 0.991 178 E CA 1.562 57.985 56.400 0.038 0.000 0.810 178 E CB -0.287 29.427 29.700 0.024 0.000 0.742 178 E HN 0.817 nan 8.360 nan 0.000 0.466 179 D N -0.829 119.591 120.400 0.034 0.000 2.324 179 D HA 0.048 4.695 4.640 0.012 0.000 0.235 179 D C 1.200 177.513 176.300 0.021 0.000 1.095 179 D CA 0.700 54.714 54.000 0.023 0.000 0.871 179 D CB -0.153 40.661 40.800 0.023 0.000 0.906 179 D HN 0.170 nan 8.370 nan 0.000 0.522 180 G N 0.206 109.021 108.800 0.025 0.000 2.176 180 G HA2 -0.332 3.635 3.960 0.012 0.000 0.253 180 G HA3 -0.332 3.635 3.960 0.012 0.000 0.253 180 G C 0.193 175.097 174.900 0.007 0.000 0.979 180 G CA 0.142 45.248 45.100 0.010 0.000 0.641 180 G HN 0.548 nan 8.290 nan 0.000 0.530 181 K N 1.122 121.544 120.400 0.037 0.000 2.276 181 K HA 0.660 4.987 4.320 0.012 0.000 0.285 181 K C 0.929 177.558 176.600 0.047 0.000 1.062 181 K CA 0.162 56.474 56.287 0.042 0.000 0.918 181 K CB 0.575 33.117 32.500 0.071 0.000 1.055 181 K HN 0.508 nan 8.250 nan 0.000 0.477 182 A N 3.712 126.501 122.820 -0.052 0.000 2.386 182 A HA 0.345 4.672 4.320 0.012 0.000 0.248 182 A C -0.955 176.552 177.584 -0.129 0.000 1.082 182 A CA -0.024 51.895 52.037 -0.197 0.000 0.789 182 A CB -0.001 18.831 19.000 -0.280 0.000 1.025 182 A HN 0.758 nan 8.150 nan 0.000 0.490 183 Y N -2.871 117.321 120.300 -0.180 0.000 2.638 183 Y HA 0.662 5.221 4.550 0.015 0.000 0.335 183 Y C -1.627 174.196 175.900 -0.129 0.000 1.155 183 Y CA -2.291 55.740 58.100 -0.116 0.000 1.046 183 Y CB 0.521 38.998 38.460 0.028 0.000 1.303 183 Y HN 0.639 nan 8.280 nan 0.000 0.460 184 W N 0.939 122.471 121.300 0.387 0.000 2.520 184 W HA 0.639 5.303 4.660 0.005 0.000 0.323 184 W C -0.711 176.050 176.519 0.404 0.000 1.062 184 W CA -0.882 56.663 57.345 0.334 0.000 1.215 184 W CB 2.441 32.041 29.460 0.234 0.000 1.340 184 W HN 0.508 nan 8.180 nan 0.000 0.516 185 T N 3.333 118.265 114.554 0.629 0.000 2.747 185 T HA 0.316 4.674 4.350 0.012 0.000 0.301 185 T C -0.271 174.689 174.700 0.434 0.000 0.952 185 T CA -0.379 61.996 62.100 0.459 0.000 0.983 185 T CB 0.083 69.158 68.868 0.345 0.000 0.930 185 T HN 0.088 nan 8.240 nan 0.000 0.494 186 V N 4.837 124.985 119.914 0.389 0.000 2.398 186 V HA 0.374 4.501 4.120 0.012 0.000 0.286 186 V C 0.415 176.658 176.094 0.249 0.000 1.026 186 V CA -0.945 61.528 62.300 0.287 0.000 0.868 186 V CB 1.525 33.465 31.823 0.196 0.000 0.982 186 V HN 0.680 nan 8.190 nan 0.000 0.443 187 K N 4.346 124.807 120.400 0.102 0.000 2.285 187 K HA 0.276 4.603 4.320 0.012 0.000 0.286 187 K C -0.175 176.267 176.600 -0.263 0.000 1.072 187 K CA -0.345 55.754 56.287 -0.313 0.000 0.913 187 K CB 0.463 32.863 32.500 -0.167 0.000 1.067 187 K HN 0.703 nan 8.250 nan 0.000 0.479 188 N N 0.864 119.374 118.700 -0.318 0.000 2.478 188 N HA 0.184 4.931 4.740 0.012 0.000 0.275 188 N C -0.619 174.670 175.510 -0.369 0.000 1.221 188 N CA -0.471 52.359 53.050 -0.367 0.000 0.979 188 N CB 1.436 39.621 38.487 -0.504 0.000 1.202 188 N HN 0.526 nan 8.380 nan 0.000 0.564 189 S N -0.195 115.230 115.700 -0.460 0.000 2.592 189 S HA 0.273 4.750 4.470 0.012 0.000 0.243 189 S C -0.456 174.005 174.600 -0.230 0.000 1.160 189 S CA -0.680 57.280 58.200 -0.401 0.000 1.145 189 S CB -0.496 62.345 63.200 -0.599 0.000 0.909 189 S HN 0.524 nan 8.310 nan 0.000 0.487 190 W N 2.225 123.338 121.300 -0.311 0.000 2.862 190 W HA 0.607 5.275 4.660 0.014 0.000 0.426 190 W C 1.039 177.477 176.519 -0.135 0.000 0.950 190 W CA -0.517 56.645 57.345 -0.305 0.000 2.150 190 W CB -0.384 28.752 29.460 -0.540 0.000 1.161 190 W HN 0.743 nan 8.180 nan 0.000 0.696 191 G N 1.841 110.689 108.800 0.080 0.000 2.712 191 G HA2 -0.200 3.767 3.960 0.012 0.000 0.686 191 G HA3 -0.200 3.767 3.960 0.012 0.000 0.686 191 G C -1.250 173.737 174.900 0.144 0.000 1.321 191 G CA -0.549 44.605 45.100 0.089 0.000 0.813 191 G HN -0.104 nan 8.290 nan 0.000 0.599 192 P HA -0.027 nan 4.420 nan 0.000 0.233 192 P C 1.607 178.995 177.300 0.146 0.000 1.167 192 P CA 1.661 64.841 63.100 0.134 0.000 0.770 192 P CB 0.037 31.800 31.700 0.105 0.000 0.837 193 S N -2.909 112.881 115.700 0.150 0.000 2.527 193 S HA -0.027 4.450 4.470 0.012 0.000 0.222 193 S C 0.433 175.130 174.600 0.162 0.000 0.985 193 S CA -0.726 57.548 58.200 0.124 0.000 0.921 193 S CB -0.917 62.340 63.200 0.096 0.000 0.772 193 S HN 0.174 nan 8.310 nan 0.000 0.529 194 W N 2.724 124.062 121.300 0.063 0.000 2.315 194 W HA 0.521 5.188 4.660 0.011 0.000 0.316 194 W C 0.960 177.533 176.519 0.090 0.000 1.211 194 W CA 0.957 58.355 57.345 0.088 0.000 1.201 194 W CB 0.460 30.027 29.460 0.179 0.000 1.184 194 W HN 0.566 nan 8.180 nan 0.000 0.544 195 G N 3.861 112.112 108.800 -0.917 0.000 2.582 195 G HA2 -0.333 3.634 3.960 0.012 0.000 0.288 195 G HA3 -0.333 3.634 3.960 0.012 0.000 0.288 195 G C -0.385 174.335 174.900 -0.300 0.000 1.247 195 G CA 0.243 44.850 45.100 -0.822 0.000 0.972 195 G HN 0.693 nan 8.290 nan 0.000 0.557 196 E N 1.285 121.439 120.200 -0.077 0.000 1.924 196 E HA 0.426 4.783 4.350 0.012 0.000 0.261 196 E C 0.137 176.824 176.600 0.145 0.000 1.088 196 E CA 0.050 56.456 56.400 0.009 0.000 0.909 196 E CB 0.376 30.101 29.700 0.041 0.000 1.112 196 E HN 0.461 nan 8.360 nan 0.000 0.425 197 Q N 1.054 120.922 119.800 0.112 0.000 2.475 197 Q HA -0.266 4.081 4.340 0.012 0.000 0.280 197 Q C 0.805 176.970 176.000 0.275 0.000 1.234 197 Q CA 1.106 57.016 55.803 0.179 0.000 0.873 197 Q CB -1.881 26.964 28.738 0.177 0.000 1.256 197 Q HN 1.010 nan 8.270 nan 0.000 0.475 198 G N -3.490 105.462 108.800 0.252 0.000 2.194 198 G HA2 -0.335 3.632 3.960 0.012 0.000 0.236 198 G HA3 -0.335 3.632 3.960 0.012 0.000 0.236 198 G C -0.248 174.739 174.900 0.145 0.000 0.987 198 G CA 0.009 45.245 45.100 0.226 0.000 0.635 198 G HN 0.328 nan 8.290 nan 0.000 0.520 199 Y N -0.298 120.129 120.300 0.213 0.000 2.496 199 Y HA 0.796 5.352 4.550 0.011 0.000 0.331 199 Y C 0.456 176.445 175.900 0.148 0.000 1.140 199 Y CA -0.953 57.259 58.100 0.187 0.000 1.166 199 Y CB 1.707 40.236 38.460 0.115 0.000 1.249 199 Y HN 0.255 nan 8.280 nan 0.000 0.479 200 I N 1.881 122.592 120.570 0.236 0.000 2.569 200 I HA 0.483 4.660 4.170 0.012 0.000 0.290 200 I C -1.196 174.890 176.117 -0.052 0.000 1.088 200 I CA -0.894 60.315 61.300 -0.151 0.000 1.047 200 I CB 1.233 38.892 38.000 -0.567 0.000 1.237 200 I HN 0.599 nan 8.210 nan 0.000 0.421 201 R N 6.412 126.859 120.500 -0.088 0.000 2.204 201 R HA 0.475 4.822 4.340 0.012 0.000 0.341 201 R C -1.102 175.265 176.300 0.112 0.000 1.035 201 R CA -0.586 55.529 56.100 0.026 0.000 0.887 201 R CB 1.452 31.591 30.300 -0.269 0.000 1.114 201 R HN 0.394 nan 8.270 nan 0.000 0.473 202 V N 3.256 123.338 119.914 0.280 0.000 2.432 202 V HA 0.049 4.176 4.120 0.012 0.000 0.275 202 V C 0.650 176.986 176.094 0.404 0.000 1.043 202 V CA -0.599 61.925 62.300 0.374 0.000 0.925 202 V CB 1.270 33.352 31.823 0.433 0.000 0.985 202 V HN 0.708 nan 8.190 nan 0.000 0.466 203 E N 4.394 124.776 120.200 0.303 0.000 2.652 203 E HA -0.044 4.313 4.350 0.012 0.000 0.255 203 E C -0.047 176.655 176.600 0.171 0.000 0.952 203 E CA 0.174 56.691 56.400 0.195 0.000 0.947 203 E CB 0.436 30.206 29.700 0.117 0.000 0.912 203 E HN 0.627 nan 8.360 nan 0.000 0.489 204 K N 3.700 124.059 120.400 -0.069 0.000 2.110 204 K HA 0.077 4.404 4.320 0.012 0.000 0.263 204 K C -0.665 175.846 176.600 -0.148 0.000 0.975 204 K CA -0.345 55.743 56.287 -0.331 0.000 0.895 204 K CB 0.864 32.707 32.500 -1.095 0.000 1.060 204 K HN 0.547 nan 8.250 nan 0.000 0.448 205 D N 1.413 121.796 120.400 -0.028 0.000 2.751 205 D HA -0.175 4.472 4.640 0.012 0.000 0.233 205 D C -0.066 176.243 176.300 0.015 0.000 1.149 205 D CA 1.351 55.347 54.000 -0.007 0.000 0.682 205 D CB -1.399 39.345 40.800 -0.094 0.000 1.068 205 D HN 0.647 nan 8.370 nan 0.000 0.429 206 S N -1.394 114.343 115.700 0.061 0.000 2.625 206 S HA 0.463 4.940 4.470 0.012 0.000 0.262 206 S C 1.864 176.493 174.600 0.048 0.000 1.223 206 S CA 0.098 58.328 58.200 0.051 0.000 0.993 206 S CB 1.206 64.451 63.200 0.075 0.000 1.051 206 S HN 0.174 nan 8.310 nan 0.000 0.562 207 G N -0.243 108.581 108.800 0.041 0.000 2.511 207 G HA2 0.319 4.286 3.960 0.012 0.000 0.217 207 G HA3 0.319 4.286 3.960 0.012 0.000 0.217 207 G C 0.578 175.506 174.900 0.047 0.000 1.133 207 G CA 0.236 45.358 45.100 0.036 0.000 0.792 207 G HN 1.199 nan 8.290 nan 0.000 0.539 208 A N 0.953 123.809 122.820 0.061 0.000 2.515 208 A HA 0.432 4.759 4.320 0.012 0.000 0.263 208 A C 1.864 179.490 177.584 0.070 0.000 1.096 208 A CA 0.807 52.885 52.037 0.067 0.000 0.769 208 A CB 0.167 19.217 19.000 0.083 0.000 1.040 208 A HN 0.463 nan 8.150 nan 0.000 0.505 209 S N 2.991 118.724 115.700 0.056 0.000 2.381 209 S HA -0.177 4.300 4.470 0.012 0.000 0.230 209 S C 1.575 176.211 174.600 0.060 0.000 1.052 209 S CA 2.306 60.537 58.200 0.052 0.000 1.068 209 S CB -0.433 62.792 63.200 0.041 0.000 0.918 209 S HN 1.331 nan 8.310 nan 0.000 0.448 210 G N -0.412 108.424 108.800 0.061 0.000 3.434 210 G HA2 0.510 4.477 3.960 0.012 0.000 0.258 210 G HA3 0.510 4.477 3.960 0.012 0.000 0.258 210 G C 0.624 175.569 174.900 0.076 0.000 1.128 210 G CA 0.197 45.333 45.100 0.059 0.000 0.792 210 G HN 1.270 nan 8.290 nan 0.000 0.539 211 G N -0.434 108.430 108.800 0.108 0.000 2.692 211 G HA2 0.075 4.042 3.960 0.012 0.000 0.686 211 G HA3 0.075 4.042 3.960 0.012 0.000 0.686 211 G C -0.409 174.585 174.900 0.156 0.000 1.243 211 G CA -0.532 44.663 45.100 0.158 0.000 0.782 211 G HN 0.866 nan 8.290 nan 0.000 0.625 212 L N 1.603 122.951 121.223 0.209 0.000 2.540 212 L HA 0.414 4.761 4.340 0.012 0.000 0.276 212 L C 1.779 178.783 176.870 0.223 0.000 1.212 212 L CA 1.348 56.317 54.840 0.215 0.000 0.893 212 L CB -0.019 42.196 42.059 0.260 0.000 1.138 212 L HN 1.768 nan 8.230 nan 0.000 0.491 213 C N 2.961 122.386 119.300 0.208 0.000 4.320 213 C HA -0.142 4.325 4.460 0.012 0.000 0.281 213 C C 1.455 176.499 174.990 0.089 0.000 1.432 213 C CA 0.591 59.712 59.018 0.172 0.000 1.884 213 C CB -2.787 25.093 27.740 0.234 0.000 1.378 213 C HN 1.844 nan 8.230 nan 0.000 0.771 214 G N -0.402 108.449 108.800 0.084 0.000 2.160 214 G HA2 -0.350 3.617 3.960 0.012 0.000 0.251 214 G HA3 -0.350 3.617 3.960 0.012 0.000 0.251 214 G C 0.555 175.466 174.900 0.019 0.000 1.008 214 G CA 0.501 45.629 45.100 0.047 0.000 0.724 214 G HN 0.998 nan 8.290 nan 0.000 0.514 215 I N -0.285 120.299 120.570 0.024 0.000 2.423 215 I HA -0.003 4.175 4.170 0.012 0.000 0.254 215 I C 2.376 178.424 176.117 -0.114 0.000 1.151 215 I CA 2.112 63.380 61.300 -0.053 0.000 1.421 215 I CB 0.020 37.972 38.000 -0.079 0.000 1.079 215 I HN 0.432 nan 8.210 nan 0.000 0.431 216 A N -0.591 122.193 122.820 -0.061 0.000 2.423 216 A HA 0.225 4.552 4.320 0.012 0.000 0.246 216 A C 1.885 179.462 177.584 -0.013 0.000 1.278 216 A CA -0.278 51.724 52.037 -0.058 0.000 0.903 216 A CB -0.214 18.781 19.000 -0.007 0.000 0.997 216 A HN 0.385 nan 8.150 nan 0.000 0.510 217 M N -0.483 119.113 119.600 -0.007 0.000 2.236 217 M HA 0.024 4.511 4.480 0.012 0.000 0.266 217 M C 0.028 176.330 176.300 0.002 0.000 1.070 217 M CA 1.218 56.521 55.300 0.004 0.000 1.137 217 M CB 0.118 32.723 32.600 0.008 0.000 1.378 217 M HN 0.336 nan 8.290 nan 0.000 0.426 218 E N 0.328 120.525 120.200 -0.006 0.000 3.909 218 E HA 0.431 4.788 4.350 0.012 0.000 0.236 218 E C -1.143 175.461 176.600 0.007 0.000 1.222 218 E CA -0.408 55.993 56.400 0.001 0.000 1.205 218 E CB 1.038 30.735 29.700 -0.005 0.000 1.249 218 E HN 0.185 nan 8.360 nan 0.000 0.411 219 A N 1.529 124.358 122.820 0.014 0.000 2.306 219 A HA 0.772 5.099 4.320 0.012 0.000 0.314 219 A C 0.093 177.725 177.584 0.080 0.000 1.164 219 A CA -0.412 51.647 52.037 0.037 0.000 0.822 219 A CB 0.908 19.914 19.000 0.011 0.000 1.130 219 A HN 0.350 nan 8.150 nan 0.000 0.496 220 S N 0.122 115.901 115.700 0.131 0.000 2.570 220 S HA 0.823 5.300 4.470 0.012 0.000 0.270 220 S C -1.028 173.659 174.600 0.144 0.000 1.149 220 S CA -0.642 57.607 58.200 0.081 0.000 0.837 220 S CB 1.068 64.345 63.200 0.129 0.000 1.124 220 S HN 1.624 nan 8.310 nan 0.000 0.465 221 Y N -1.889 118.345 120.300 -0.110 0.000 2.571 221 Y HA 0.872 5.427 4.550 0.009 0.000 0.341 221 Y C -3.350 172.199 175.900 -0.585 0.000 1.076 221 Y CA -2.621 55.309 58.100 -0.283 0.000 1.029 221 Y CB 0.991 39.375 38.460 -0.126 0.000 1.308 221 Y HN 0.556 nan 8.280 nan 0.000 0.461 222 P HA 0.280 nan 4.420 nan 0.000 0.281 222 P C -0.970 176.243 177.300 -0.145 0.000 1.249 222 P CA -0.314 62.477 63.100 -0.516 0.000 0.810 222 P CB 2.482 33.945 31.700 -0.396 0.000 1.008 223 V N 2.990 122.822 119.914 -0.137 0.000 2.459 223 V HA 0.488 4.615 4.120 0.012 0.000 0.295 223 V C 0.272 176.314 176.094 -0.087 0.000 1.029 223 V CA -0.292 61.968 62.300 -0.067 0.000 0.874 223 V CB 1.309 33.086 31.823 -0.076 0.000 0.985 223 V HN 0.589 nan 8.190 nan 0.000 0.438 224 K N 2.320 122.669 120.400 -0.085 0.000 2.581 224 K HA 0.528 4.855 4.320 0.012 0.000 0.249 224 K C 0.260 176.782 176.600 -0.130 0.000 0.966 224 K CA 0.066 56.267 56.287 -0.144 0.000 0.811 224 K CB 2.200 34.613 32.500 -0.145 0.000 1.223 224 K HN 0.845 nan 8.250 nan 0.000 0.438 225 T N 0.179 114.629 114.554 -0.173 0.000 3.311 225 T HA 0.297 4.654 4.350 0.012 0.000 0.239 225 T C -0.126 174.602 174.700 0.047 0.000 0.976 225 T CA 0.127 62.194 62.100 -0.056 0.000 1.283 225 T CB -0.255 68.597 68.868 -0.026 0.000 1.113 225 T HN 0.557 nan 8.240 nan 0.000 0.392 226 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 226 Y HA 0.000 4.557 4.550 0.011 0.000 0.201 226 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 226 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758