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 3l7e_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TYGMGVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDVKR YNPALKSRLT ISKDTSGSQV FLKIASVDTS DTATYYcARM DATA SEQUENCE GSDYDVWFDY WGQGTLVTVS AASTKGPSVF PLAPSXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.818 176.000 -0.304 0.000 1.003 1 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 V N 0.980 120.516 119.914 -0.631 0.000 2.808 2 V HA 0.817 4.939 4.120 0.003 0.000 0.308 2 V C -0.651 175.280 176.094 -0.272 0.000 1.099 2 V CA -0.052 61.981 62.300 -0.445 0.000 0.920 2 V CB 2.253 33.682 31.823 -0.657 0.000 1.014 2 V HN 0.341 nan 8.190 nan 0.000 0.425 3 T N 2.901 117.448 114.554 -0.012 0.000 2.876 3 T HA 0.895 5.247 4.350 0.003 0.000 0.289 3 T C -1.062 173.739 174.700 0.168 0.000 1.014 3 T CA -0.649 61.492 62.100 0.070 0.000 0.986 3 T CB 1.714 70.617 68.868 0.059 0.000 1.021 3 T HN 0.278 nan 8.240 nan 0.000 0.458 4 L N 1.387 122.716 121.223 0.176 0.000 2.333 4 L HA 0.802 5.144 4.340 0.003 0.000 0.263 4 L C -0.245 176.709 176.870 0.140 0.000 1.014 4 L CA -0.840 54.119 54.840 0.199 0.000 0.820 4 L CB 2.291 44.455 42.059 0.176 0.000 1.352 4 L HN 0.779 nan 8.230 nan 0.000 0.421 5 K N 1.107 121.575 120.400 0.113 0.000 2.619 5 K HA 0.461 4.783 4.320 0.003 0.000 0.251 5 K C -1.551 175.101 176.600 0.087 0.000 0.987 5 K CA -0.536 55.804 56.287 0.088 0.000 0.844 5 K CB 1.477 34.012 32.500 0.059 0.000 1.237 5 K HN 0.528 nan 8.250 nan 0.000 0.447 6 E N 1.042 121.309 120.200 0.112 0.000 2.277 6 E HA 0.394 4.745 4.350 0.003 0.000 0.274 6 E C -0.975 175.699 176.600 0.122 0.000 1.022 6 E CA -0.528 55.977 56.400 0.175 0.000 0.853 6 E CB 1.646 31.499 29.700 0.256 0.000 1.086 6 E HN 0.498 nan 8.360 nan 0.000 0.397 7 S N 0.072 115.850 115.700 0.130 0.000 2.548 7 S HA 0.901 5.373 4.470 0.003 0.000 0.276 7 S C -0.174 174.446 174.600 0.034 0.000 1.129 7 S CA -0.715 57.522 58.200 0.062 0.000 0.931 7 S CB 1.912 65.138 63.200 0.044 0.000 1.068 7 S HN 0.641 nan 8.310 nan 0.000 0.480 8 G N 0.775 109.566 108.800 -0.016 0.000 2.749 8 G HA2 0.721 4.682 3.960 0.003 0.000 0.300 8 G HA3 0.721 4.682 3.960 0.003 0.000 0.300 8 G C -2.560 172.297 174.900 -0.071 0.000 1.352 8 G CA -1.167 43.892 45.100 -0.068 0.000 0.789 8 G HN 0.529 nan 8.290 nan 0.000 0.509 9 P HA 0.141 nan 4.420 nan 0.000 0.245 9 P C 1.435 178.687 177.300 -0.079 0.000 1.212 9 P CA 1.338 64.391 63.100 -0.077 0.000 0.774 9 P CB 0.550 32.203 31.700 -0.079 0.000 0.999 10 G N 1.081 109.831 108.800 -0.084 0.000 4.148 10 G HA2 -0.319 3.643 3.960 0.003 0.000 0.221 10 G HA3 -0.319 3.643 3.960 0.003 0.000 0.221 10 G C 0.025 174.874 174.900 -0.086 0.000 1.373 10 G CA 0.341 45.387 45.100 -0.091 0.000 0.940 10 G HN 0.538 nan 8.290 nan 0.000 0.610 11 I N 1.466 121.992 120.570 -0.074 0.000 2.769 11 I HA 0.739 4.911 4.170 0.003 0.000 0.298 11 I C -0.474 175.626 176.117 -0.028 0.000 1.128 11 I CA -1.152 60.119 61.300 -0.049 0.000 1.031 11 I CB 1.788 39.763 38.000 -0.041 0.000 1.235 11 I HN 0.814 nan 8.210 nan 0.000 0.423 12 L N 3.196 124.414 121.223 -0.009 0.000 2.600 12 L HA 0.578 4.920 4.340 0.003 0.000 0.257 12 L C -1.614 175.266 176.870 0.018 0.000 1.048 12 L CA -0.974 53.862 54.840 -0.006 0.000 0.869 12 L CB 1.858 43.896 42.059 -0.035 0.000 1.482 12 L HN 0.455 nan 8.230 nan 0.000 0.408 13 Q N 0.693 120.501 119.800 0.014 0.000 2.259 13 Q HA 0.450 4.791 4.340 0.003 0.000 0.246 13 Q C -2.422 173.587 176.000 0.016 0.000 0.920 13 Q CA -1.596 54.221 55.803 0.024 0.000 0.895 13 Q CB 1.295 30.044 28.738 0.017 0.000 1.220 13 Q HN 0.425 nan 8.270 nan 0.000 0.439 14 P HA -0.151 nan 4.420 nan 0.000 0.263 14 P C 0.269 177.571 177.300 0.004 0.000 1.175 14 P CA 1.252 64.362 63.100 0.016 0.000 0.761 14 P CB 0.485 32.198 31.700 0.021 0.000 0.794 15 S N -0.106 115.592 115.700 -0.003 0.000 2.154 15 S HA -0.227 4.245 4.470 0.003 0.000 0.247 15 S C 0.419 175.007 174.600 -0.020 0.000 1.170 15 S CA 0.633 58.827 58.200 -0.011 0.000 1.419 15 S CB -2.136 61.059 63.200 -0.008 0.000 1.768 15 S HN 0.561 nan 8.310 nan 0.000 0.587 16 Q N 1.538 121.325 119.800 -0.022 0.000 2.584 16 Q HA 0.488 4.829 4.340 0.003 0.000 0.218 16 Q C -0.118 175.854 176.000 -0.047 0.000 1.079 16 Q CA 0.575 56.358 55.803 -0.033 0.000 1.008 16 Q CB 0.213 28.932 28.738 -0.033 0.000 1.267 16 Q HN 0.436 nan 8.270 nan 0.000 0.586 17 T N 1.547 116.066 114.554 -0.059 0.000 2.799 17 T HA 0.313 4.665 4.350 0.003 0.000 0.286 17 T C -0.679 173.961 174.700 -0.100 0.000 0.973 17 T CA -0.571 61.483 62.100 -0.077 0.000 1.035 17 T CB 0.432 69.254 68.868 -0.077 0.000 0.932 17 T HN 0.229 nan 8.240 nan 0.000 0.469 18 L N 3.937 125.082 121.223 -0.130 0.000 2.290 18 L HA 0.492 4.834 4.340 0.003 0.000 0.284 18 L C -0.201 176.545 176.870 -0.206 0.000 1.078 18 L CA 0.275 55.005 54.840 -0.183 0.000 0.815 18 L CB 0.759 42.668 42.059 -0.251 0.000 1.162 18 L HN 0.504 nan 8.230 nan 0.000 0.435 19 S N 6.245 121.833 115.700 -0.186 0.000 2.456 19 S HA 0.693 5.165 4.470 0.003 0.000 0.316 19 S C -0.534 173.957 174.600 -0.182 0.000 1.089 19 S CA -0.500 57.599 58.200 -0.169 0.000 1.101 19 S CB 0.865 63.996 63.200 -0.114 0.000 0.995 19 S HN 0.532 nan 8.310 nan 0.000 0.468 20 L N 2.627 123.706 121.223 -0.241 0.000 2.334 20 L HA 0.659 5.000 4.340 0.003 0.000 0.273 20 L C -0.064 176.839 176.870 0.056 0.000 1.013 20 L CA -0.530 54.165 54.840 -0.243 0.000 0.816 20 L CB 2.126 43.742 42.059 -0.739 0.000 1.278 20 L HN 0.481 nan 8.230 nan 0.000 0.431 21 T N 0.260 114.953 114.554 0.231 0.000 2.861 21 T HA 0.301 4.653 4.350 0.003 0.000 0.287 21 T C -1.141 173.766 174.700 0.345 0.000 1.003 21 T CA -0.416 61.879 62.100 0.324 0.000 0.977 21 T CB 1.700 70.730 68.868 0.270 0.000 0.996 21 T HN 0.614 nan 8.240 nan 0.000 0.448 22 c N 3.545 122.261 118.600 0.193 0.000 2.293 22 c HA 0.693 5.265 4.570 0.003 0.000 0.323 22 c C 0.052 174.088 174.090 -0.091 0.000 1.240 22 c CA -0.375 55.995 56.329 0.068 0.000 1.497 22 c CB -1.106 41.332 42.510 -0.120 0.000 2.171 22 c HN 0.904 nan 8.230 nan 0.000 0.465 23 S N 5.538 121.180 115.700 -0.097 0.000 2.462 23 S HA 0.836 5.308 4.470 0.003 0.000 0.294 23 S C -0.726 173.778 174.600 -0.160 0.000 1.144 23 S CA -0.368 57.657 58.200 -0.292 0.000 1.088 23 S CB 0.675 63.773 63.200 -0.171 0.000 1.009 23 S HN 0.719 nan 8.310 nan 0.000 0.484 24 F N -0.576 119.283 119.950 -0.151 0.000 2.599 24 F HA 0.838 5.367 4.527 0.003 0.000 0.311 24 F C -0.165 175.537 175.800 -0.162 0.000 1.076 24 F CA -1.059 56.860 58.000 -0.135 0.000 0.937 24 F CB 1.405 40.313 39.000 -0.153 0.000 1.282 24 F HN 0.423 nan 8.300 nan 0.000 0.460 25 S N 0.231 116.017 115.700 0.143 0.000 2.500 25 S HA 0.693 5.164 4.470 0.003 0.000 0.301 25 S C 0.377 175.052 174.600 0.126 0.000 1.092 25 S CA 0.226 58.464 58.200 0.064 0.000 1.030 25 S CB 1.164 64.379 63.200 0.026 0.000 1.031 25 S HN 1.871 nan 8.310 nan 0.000 0.483 26 G N 2.833 111.690 108.800 0.096 0.000 2.307 26 G HA2 -0.107 3.855 3.960 0.003 0.000 0.210 26 G HA3 -0.107 3.855 3.960 0.003 0.000 0.210 26 G C -0.206 174.824 174.900 0.216 0.000 1.005 26 G CA 0.247 45.423 45.100 0.126 0.000 0.634 26 G HN 1.457 nan 8.290 nan 0.000 0.496 27 F N 0.220 120.191 119.950 0.036 0.000 2.664 27 F HA 0.911 5.440 4.527 0.003 0.000 0.317 27 F C -0.494 175.379 175.800 0.121 0.000 1.108 27 F CA -1.149 56.862 58.000 0.018 0.000 0.957 27 F CB 1.545 40.500 39.000 -0.074 0.000 1.365 27 F HN 0.507 nan 8.300 nan 0.000 0.475 28 S N 0.805 116.502 115.700 -0.004 0.000 2.549 28 S HA 0.581 5.053 4.470 0.003 0.000 0.280 28 S C -0.521 174.142 174.600 0.105 0.000 1.109 28 S CA -0.524 57.670 58.200 -0.010 0.000 0.905 28 S CB 1.587 64.812 63.200 0.042 0.000 1.081 28 S HN 0.793 nan 8.310 nan 0.000 0.477 29 L N 3.913 125.214 121.223 0.129 0.000 2.627 29 L HA 0.194 4.536 4.340 0.003 0.000 0.233 29 L C 2.226 179.233 176.870 0.228 0.000 1.144 29 L CA 0.909 55.871 54.840 0.203 0.000 0.892 29 L CB -0.211 41.967 42.059 0.200 0.000 1.039 29 L HN 0.836 nan 8.230 nan 0.000 0.442 30 S N -3.543 112.259 115.700 0.170 0.000 2.470 30 S HA 0.013 4.485 4.470 0.003 0.000 0.225 30 S C 1.026 175.718 174.600 0.153 0.000 1.006 30 S CA 0.021 58.322 58.200 0.168 0.000 0.934 30 S CB -0.649 62.620 63.200 0.114 0.000 0.778 30 S HN 0.345 nan 8.310 nan 0.000 0.517 31 T N 3.467 118.091 114.554 0.117 0.000 2.769 31 T HA 0.158 4.510 4.350 0.003 0.000 0.293 31 T C -0.359 174.297 174.700 -0.072 0.000 0.931 31 T CA -0.329 61.802 62.100 0.051 0.000 1.139 31 T CB -0.386 68.517 68.868 0.058 0.000 0.881 31 T HN 0.383 nan 8.240 nan 0.000 0.532 32 Y N 2.843 122.935 120.300 -0.346 0.000 2.969 32 Y HA 0.187 4.738 4.550 0.003 0.000 0.339 32 Y C 1.411 176.741 175.900 -0.949 0.000 1.272 32 Y CA 1.703 59.252 58.100 -0.919 0.000 1.577 32 Y CB -0.200 37.889 38.460 -0.618 0.000 1.234 32 Y HN 0.948 nan 8.280 nan 0.000 0.590 33 G N 4.306 111.797 108.800 -2.181 0.000 2.258 33 G HA2 -0.241 3.721 3.960 0.003 0.000 0.233 33 G HA3 -0.241 3.721 3.960 0.003 0.000 0.233 33 G C 0.015 174.718 174.900 -0.328 0.000 1.006 33 G CA 0.029 44.381 45.100 -1.245 0.000 0.620 33 G HN 0.542 nan 8.290 nan 0.000 0.511 34 M N 1.358 120.909 119.600 -0.082 0.000 2.233 34 M HA 0.578 5.060 4.480 0.003 0.000 0.350 34 M C 0.771 177.288 176.300 0.360 0.000 1.176 34 M CA 0.368 55.762 55.300 0.156 0.000 1.150 34 M CB 0.573 33.291 32.600 0.196 0.000 1.530 34 M HN 0.704 nan 8.290 nan 0.000 0.459 35 G N 1.309 110.145 108.800 0.059 0.000 2.718 35 G HA2 0.677 4.639 3.960 0.003 0.000 0.295 35 G HA3 0.677 4.639 3.960 0.003 0.000 0.295 35 G C -1.926 172.758 174.900 -0.361 0.000 1.421 35 G CA -0.481 44.459 45.100 -0.266 0.000 0.902 35 G HN 0.548 nan 8.290 nan 0.000 0.501 36 V N -0.111 119.596 119.914 -0.345 0.000 2.760 36 V HA 0.906 5.028 4.120 0.003 0.000 0.309 36 V C 0.534 176.479 176.094 -0.248 0.000 1.077 36 V CA -0.058 62.060 62.300 -0.303 0.000 0.910 36 V CB 1.962 33.619 31.823 -0.277 0.000 1.008 36 V HN 1.230 nan 8.190 nan 0.000 0.424 37 G N 1.698 110.373 108.800 -0.210 0.000 2.600 37 G HA2 0.686 4.648 3.960 0.003 0.000 0.303 37 G HA3 0.686 4.648 3.960 0.003 0.000 0.303 37 G C -2.209 172.484 174.900 -0.345 0.000 1.253 37 G CA -0.644 44.425 45.100 -0.052 0.000 0.974 37 G HN 0.563 nan 8.290 nan 0.000 0.483 38 W N 0.030 121.287 121.300 -0.071 0.000 2.532 38 W HA 0.672 5.334 4.660 0.003 0.000 0.321 38 W C -0.687 175.771 176.519 -0.101 0.000 1.037 38 W CA -0.475 56.823 57.345 -0.079 0.000 1.220 38 W CB 2.033 31.477 29.460 -0.026 0.000 1.361 38 W HN 0.211 nan 8.180 nan 0.000 0.468 39 I N 3.474 124.156 120.570 0.187 0.000 2.730 39 I HA 0.580 4.752 4.170 0.003 0.000 0.298 39 I C -0.229 176.056 176.117 0.280 0.000 1.089 39 I CA -1.261 60.142 61.300 0.172 0.000 1.041 39 I CB 2.031 40.064 38.000 0.056 0.000 1.235 39 I HN 0.405 nan 8.210 nan 0.000 0.423 40 R N 3.116 123.699 120.500 0.137 0.000 2.837 40 R HA 0.763 5.105 4.340 0.003 0.000 0.271 40 R C -1.302 175.019 176.300 0.034 0.000 0.993 40 R CA -0.955 55.101 56.100 -0.073 0.000 0.931 40 R CB 1.821 31.756 30.300 -0.609 0.000 1.206 40 R HN 0.624 nan 8.270 nan 0.000 0.474 41 Q N 2.138 121.948 119.800 0.016 0.000 2.394 41 Q HA 0.395 4.736 4.340 0.003 0.000 0.261 41 Q C -2.489 173.506 176.000 -0.008 0.000 1.023 41 Q CA -2.185 53.660 55.803 0.070 0.000 0.720 41 Q CB 2.066 30.923 28.738 0.199 0.000 1.241 41 Q HN 0.441 nan 8.270 nan 0.000 0.483 42 P HA -0.076 nan 4.420 nan 0.000 0.268 42 P C -0.619 176.697 177.300 0.027 0.000 1.208 42 P CA 0.040 63.138 63.100 -0.004 0.000 0.777 42 P CB 0.808 32.516 31.700 0.012 0.000 0.875 43 S N 2.119 117.842 115.700 0.037 0.000 2.737 43 S HA 0.216 4.688 4.470 0.003 0.000 0.315 43 S C 1.541 176.172 174.600 0.052 0.000 1.236 43 S CA 1.103 59.335 58.200 0.053 0.000 1.093 43 S CB -1.684 61.557 63.200 0.069 0.000 0.832 43 S HN 0.875 nan 8.310 nan 0.000 0.507 44 G N 4.118 112.949 108.800 0.052 0.000 2.205 44 G HA2 -0.239 3.723 3.960 0.003 0.000 0.261 44 G HA3 -0.239 3.723 3.960 0.003 0.000 0.261 44 G C 0.174 175.098 174.900 0.041 0.000 0.980 44 G CA 0.754 45.882 45.100 0.047 0.000 0.632 44 G HN 0.713 nan 8.290 nan 0.000 0.533 45 K N -0.181 120.244 120.400 0.041 0.000 2.380 45 K HA 0.636 4.958 4.320 0.003 0.000 0.243 45 K C 1.059 177.685 176.600 0.043 0.000 1.071 45 K CA -0.422 55.889 56.287 0.041 0.000 0.942 45 K CB 0.887 33.412 32.500 0.041 0.000 1.324 45 K HN 0.240 nan 8.250 nan 0.000 0.517 46 G N 0.263 109.091 108.800 0.046 0.000 2.588 46 G HA2 0.361 4.322 3.960 0.003 0.000 0.281 46 G HA3 0.361 4.322 3.960 0.003 0.000 0.281 46 G C -0.469 174.471 174.900 0.067 0.000 1.236 46 G CA -0.730 44.401 45.100 0.050 0.000 0.969 46 G HN 0.308 nan 8.290 nan 0.000 0.504 47 L N -0.126 121.144 121.223 0.077 0.000 2.397 47 L HA 0.330 4.672 4.340 0.003 0.000 0.271 47 L C 0.530 177.488 176.870 0.147 0.000 1.148 47 L CA 0.048 54.958 54.840 0.116 0.000 0.825 47 L CB 1.092 43.223 42.059 0.120 0.000 1.117 47 L HN 0.580 nan 8.230 nan 0.000 0.456 48 E N 2.602 122.897 120.200 0.159 0.000 2.241 48 E HA 0.117 4.469 4.350 0.003 0.000 0.263 48 E C -1.439 175.305 176.600 0.241 0.000 0.882 48 E CA -0.835 55.676 56.400 0.185 0.000 0.769 48 E CB 1.070 30.838 29.700 0.114 0.000 1.185 48 E HN 0.478 nan 8.360 nan 0.000 0.415 49 W N 6.645 128.024 121.300 0.132 0.000 2.210 49 W HA 0.175 4.836 4.660 0.002 0.000 0.330 49 W C -0.572 176.044 176.519 0.162 0.000 1.334 49 W CA 0.024 57.461 57.345 0.153 0.000 1.227 49 W CB 0.563 30.145 29.460 0.204 0.000 1.178 49 W HN 0.678 nan 8.180 nan 0.000 0.560 50 L N 4.314 125.189 121.223 -0.579 0.000 2.541 50 L HA 0.571 4.913 4.340 0.003 0.000 0.187 50 L C 0.849 177.128 176.870 -0.984 0.000 1.098 50 L CA 0.347 54.846 54.840 -0.569 0.000 0.846 50 L CB -0.590 41.392 42.059 -0.129 0.000 1.151 50 L HN 0.559 nan 8.230 nan 0.000 0.492 51 A N -1.138 121.199 122.820 -0.805 0.000 2.586 51 A HA 0.611 4.932 4.320 0.003 0.000 0.291 51 A C -1.668 175.886 177.584 -0.050 0.000 1.062 51 A CA -0.588 51.106 52.037 -0.572 0.000 0.666 51 A CB 1.014 19.767 19.000 -0.411 0.000 1.281 51 A HN 0.338 nan 8.150 nan 0.000 0.421 52 H N -0.495 118.557 119.070 -0.030 0.000 2.990 52 H HA 0.852 5.410 4.556 0.003 0.000 0.343 52 H C -1.680 173.528 175.328 -0.200 0.000 1.270 52 H CA -0.793 55.215 56.048 -0.066 0.000 1.118 52 H CB 1.702 31.442 29.762 -0.037 0.000 1.861 52 H HN 0.959 nan 8.280 nan 0.000 0.544 53 I N 0.617 121.089 120.570 -0.163 0.000 2.752 53 I HA 0.348 4.519 4.170 0.003 0.000 0.295 53 I C -1.727 174.242 176.117 -0.246 0.000 1.219 53 I CA -0.653 60.554 61.300 -0.154 0.000 1.030 53 I CB 2.161 40.139 38.000 -0.035 0.000 1.259 53 I HN 0.573 nan 8.210 nan 0.000 0.423 54 W N 4.961 126.240 121.300 -0.035 0.000 2.594 54 W HA 0.359 5.021 4.660 0.003 0.000 0.365 54 W C 0.571 177.020 176.519 -0.116 0.000 1.196 54 W CA -0.262 57.029 57.345 -0.090 0.000 1.258 54 W CB 0.387 29.625 29.460 -0.370 0.000 1.405 54 W HN 0.693 nan 8.180 nan 0.000 0.640 55 W N 0.981 122.405 121.300 0.206 0.000 2.308 55 W HA -0.297 4.365 4.660 0.003 0.000 0.301 55 W C 1.142 177.719 176.519 0.096 0.000 1.220 55 W CA 1.918 59.324 57.345 0.102 0.000 1.240 55 W CB -0.810 28.668 29.460 0.031 0.000 1.142 55 W HN 0.281 nan 8.180 nan 0.000 0.521 56 D N -0.541 119.297 120.400 -0.937 0.000 2.336 56 D HA -0.017 4.625 4.640 0.003 0.000 0.228 56 D C 0.470 176.609 176.300 -0.267 0.000 1.120 56 D CA 0.727 54.348 54.000 -0.632 0.000 0.839 56 D CB -0.797 39.441 40.800 -0.935 0.000 0.932 56 D HN 0.271 nan 8.370 nan 0.000 0.509 57 D N -1.244 119.075 120.400 -0.134 0.000 3.079 57 D HA -0.172 4.469 4.640 0.003 0.000 0.214 57 D C -0.707 175.585 176.300 -0.013 0.000 1.145 57 D CA 0.464 54.448 54.000 -0.026 0.000 0.958 57 D CB -1.209 39.593 40.800 0.004 0.000 1.117 57 D HN 0.210 nan 8.370 nan 0.000 0.416 58 V N 0.533 120.429 119.914 -0.030 0.000 2.614 58 V HA 0.338 4.459 4.120 0.003 0.000 0.291 58 V C 0.752 176.906 176.094 0.100 0.000 1.049 58 V CA 0.432 62.758 62.300 0.044 0.000 1.038 58 V CB 1.599 33.444 31.823 0.036 0.000 0.980 58 V HN 0.041 nan 8.190 nan 0.000 0.481 59 K N 5.282 125.700 120.400 0.030 0.000 2.468 59 K HA 0.699 5.021 4.320 0.003 0.000 0.252 59 K C -1.079 175.389 176.600 -0.220 0.000 0.932 59 K CA -0.980 55.219 56.287 -0.147 0.000 0.794 59 K CB 2.548 34.950 32.500 -0.163 0.000 1.241 59 K HN 0.405 nan 8.250 nan 0.000 0.428 60 R N 1.980 122.194 120.500 -0.478 0.000 2.670 60 R HA 0.450 4.792 4.340 0.003 0.000 0.289 60 R C -1.128 174.924 176.300 -0.413 0.000 0.965 60 R CA -0.816 55.122 56.100 -0.269 0.000 0.899 60 R CB 1.377 31.602 30.300 -0.126 0.000 1.173 60 R HN 0.617 nan 8.270 nan 0.000 0.456 61 Y N 0.043 120.375 120.300 0.053 0.000 2.485 61 Y HA 0.240 4.792 4.550 0.003 0.000 0.345 61 Y C 0.646 176.488 175.900 -0.097 0.000 0.998 61 Y CA -0.934 57.087 58.100 -0.132 0.000 1.059 61 Y CB 1.701 40.117 38.460 -0.073 0.000 1.234 61 Y HN 0.409 nan 8.280 nan 0.000 0.461 62 N N 3.814 122.356 118.700 -0.263 0.000 2.416 62 N HA 0.110 4.852 4.740 0.003 0.000 0.265 62 N C -2.103 173.476 175.510 0.116 0.000 1.195 62 N CA -1.783 51.264 53.050 -0.006 0.000 0.943 62 N CB 1.189 39.587 38.487 -0.148 0.000 1.115 62 N HN 0.326 nan 8.380 nan 0.000 0.481 63 P HA -0.095 nan 4.420 nan 0.000 0.219 63 P C 0.536 177.885 177.300 0.081 0.000 1.146 63 P CA 1.021 64.195 63.100 0.124 0.000 0.808 63 P CB 0.135 31.917 31.700 0.136 0.000 0.779 64 A N -2.288 120.587 122.820 0.092 0.000 2.248 64 A HA -0.001 4.321 4.320 0.003 0.000 0.210 64 A C 1.659 179.267 177.584 0.040 0.000 1.174 64 A CA 1.209 53.286 52.037 0.067 0.000 0.750 64 A CB -1.105 17.945 19.000 0.083 0.000 0.780 64 A HN 0.217 nan 8.150 nan 0.000 0.478 65 L N -3.478 117.760 121.223 0.026 0.000 3.122 65 L HA 0.160 4.501 4.340 0.003 0.000 0.296 65 L C 1.669 178.520 176.870 -0.032 0.000 1.040 65 L CA 0.512 55.351 54.840 -0.001 0.000 1.164 65 L CB -0.153 41.905 42.059 -0.002 0.000 1.990 65 L HN 0.216 nan 8.230 nan 0.000 0.579 66 K N 1.045 121.430 120.400 -0.025 0.000 2.285 66 K HA -0.397 3.925 4.320 0.003 0.000 0.214 66 K C 1.967 178.442 176.600 -0.207 0.000 1.015 66 K CA 2.740 58.968 56.287 -0.097 0.000 0.930 66 K CB -0.314 32.170 32.500 -0.027 0.000 0.887 66 K HN 0.500 nan 8.250 nan 0.000 0.486 67 S N 0.001 115.627 115.700 -0.124 0.000 2.402 67 S HA -0.179 4.292 4.470 0.003 0.000 0.233 67 S C 1.653 176.171 174.600 -0.136 0.000 1.030 67 S CA 1.467 59.594 58.200 -0.122 0.000 1.003 67 S CB -0.345 62.814 63.200 -0.069 0.000 0.813 67 S HN 0.435 nan 8.310 nan 0.000 0.477 68 R N 0.235 120.664 120.500 -0.118 0.000 2.334 68 R HA 0.416 4.758 4.340 0.003 0.000 0.212 68 R C -0.227 176.005 176.300 -0.113 0.000 0.897 68 R CA -0.036 56.004 56.100 -0.099 0.000 1.056 68 R CB 0.024 30.287 30.300 -0.062 0.000 1.046 68 R HN 0.366 nan 8.270 nan 0.000 0.513 69 L N 1.066 122.196 121.223 -0.156 0.000 2.322 69 L HA 0.393 4.735 4.340 0.003 0.000 0.279 69 L C -0.355 176.445 176.870 -0.116 0.000 1.036 69 L CA -0.395 54.394 54.840 -0.086 0.000 0.807 69 L CB 2.105 44.208 42.059 0.073 0.000 1.226 69 L HN -0.104 nan 8.230 nan 0.000 0.433 70 T N 3.385 117.967 114.554 0.046 0.000 2.965 70 T HA 0.452 4.804 4.350 0.003 0.000 0.306 70 T C -0.525 174.292 174.700 0.196 0.000 0.991 70 T CA -0.286 61.897 62.100 0.138 0.000 1.001 70 T CB 1.569 70.451 68.868 0.024 0.000 0.984 70 T HN 0.366 nan 8.240 nan 0.000 0.446 71 I N 3.323 124.076 120.570 0.306 0.000 2.498 71 I HA 0.745 4.917 4.170 0.003 0.000 0.301 71 I C -0.084 176.148 176.117 0.192 0.000 0.984 71 I CA -0.001 61.411 61.300 0.187 0.000 1.204 71 I CB 1.066 39.117 38.000 0.085 0.000 1.362 71 I HN 0.850 nan 8.210 nan 0.000 0.471 72 S N 5.579 121.426 115.700 0.245 0.000 2.643 72 S HA 0.689 5.161 4.470 0.003 0.000 0.270 72 S C -1.401 173.394 174.600 0.325 0.000 1.166 72 S CA -0.992 57.360 58.200 0.254 0.000 0.815 72 S CB 1.977 65.321 63.200 0.240 0.000 1.139 72 S HN 0.726 nan 8.310 nan 0.000 0.472 73 K N -0.316 120.259 120.400 0.291 0.000 2.508 73 K HA 0.668 4.989 4.320 0.003 0.000 0.260 73 K C -1.590 175.181 176.600 0.286 0.000 0.949 73 K CA -0.863 55.566 56.287 0.236 0.000 0.834 73 K CB 0.974 33.567 32.500 0.155 0.000 1.365 73 K HN 0.618 nan 8.250 nan 0.000 0.437 74 D N 0.666 121.224 120.400 0.262 0.000 2.360 74 D HA 0.033 4.675 4.640 0.003 0.000 0.242 74 D C 0.419 176.800 176.300 0.135 0.000 1.184 74 D CA -0.237 53.905 54.000 0.237 0.000 0.930 74 D CB 0.721 41.655 40.800 0.224 0.000 1.161 74 D HN 0.597 nan 8.370 nan 0.000 0.447 75 T N 0.483 115.101 114.554 0.106 0.000 2.624 75 T HA -0.245 4.107 4.350 0.003 0.000 0.268 75 T C 1.773 176.519 174.700 0.077 0.000 1.041 75 T CA 2.575 64.724 62.100 0.082 0.000 1.159 75 T CB -0.622 68.282 68.868 0.061 0.000 0.863 75 T HN 0.668 nan 8.240 nan 0.000 0.434 76 S N 0.630 116.366 115.700 0.059 0.000 2.489 76 S HA 0.274 4.745 4.470 0.003 0.000 0.228 76 S C 1.851 176.487 174.600 0.059 0.000 0.995 76 S CA 0.760 58.989 58.200 0.048 0.000 0.934 76 S CB -0.521 62.690 63.200 0.019 0.000 0.771 76 S HN 0.963 nan 8.310 nan 0.000 0.522 77 G N 1.094 109.936 108.800 0.071 0.000 2.147 77 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 77 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 77 G C 0.507 175.460 174.900 0.088 0.000 1.005 77 G CA 0.386 45.552 45.100 0.110 0.000 0.713 77 G HN 1.247 nan 8.290 nan 0.000 0.515 78 S N -1.290 114.353 115.700 -0.095 0.000 2.614 78 S HA 0.544 5.015 4.470 0.003 0.000 0.230 78 S C 0.453 174.523 174.600 -0.883 0.000 0.952 78 S CA 0.288 58.229 58.200 -0.433 0.000 0.949 78 S CB 0.685 63.683 63.200 -0.338 0.000 0.786 78 S HN 0.685 nan 8.310 nan 0.000 0.478 79 Q N 0.076 119.572 119.800 -0.507 0.000 2.426 79 Q HA 0.605 4.947 4.340 0.003 0.000 0.278 79 Q C -1.933 173.826 176.000 -0.401 0.000 1.007 79 Q CA -0.646 54.794 55.803 -0.605 0.000 0.850 79 Q CB 2.705 31.102 28.738 -0.567 0.000 1.427 79 Q HN 0.176 nan 8.270 nan 0.000 0.391 80 V N 2.100 121.747 119.914 -0.446 0.000 2.789 80 V HA 0.662 4.784 4.120 0.003 0.000 0.311 80 V C -1.401 174.503 176.094 -0.318 0.000 1.073 80 V CA -0.582 61.586 62.300 -0.220 0.000 0.921 80 V CB 1.702 33.574 31.823 0.082 0.000 1.009 80 V HN 0.608 nan 8.190 nan 0.000 0.426 81 F N 4.086 124.256 119.950 0.367 0.000 2.565 81 F HA 0.768 5.296 4.527 0.003 0.000 0.313 81 F C -0.550 175.334 175.800 0.140 0.000 1.091 81 F CA -0.757 57.395 58.000 0.253 0.000 0.915 81 F CB 2.025 41.084 39.000 0.097 0.000 1.208 81 F HN 0.307 nan 8.300 nan 0.000 0.453 82 L N 2.781 123.973 121.223 -0.052 0.000 2.370 82 L HA 0.668 5.010 4.340 0.003 0.000 0.266 82 L C -1.342 175.351 176.870 -0.295 0.000 1.002 82 L CA -0.689 53.916 54.840 -0.390 0.000 0.818 82 L CB 2.056 43.370 42.059 -1.241 0.000 1.325 82 L HN 0.636 nan 8.230 nan 0.000 0.418 83 K N 4.574 124.852 120.400 -0.203 0.000 2.541 83 K HA 0.631 4.953 4.320 0.003 0.000 0.250 83 K C -1.752 174.757 176.600 -0.152 0.000 0.950 83 K CA -0.365 55.826 56.287 -0.159 0.000 0.805 83 K CB 1.153 33.599 32.500 -0.091 0.000 1.166 83 K HN 0.619 nan 8.250 nan 0.000 0.430 84 I N 4.020 124.489 120.570 -0.168 0.000 2.382 84 I HA 0.367 4.539 4.170 0.003 0.000 0.285 84 I C 0.244 176.301 176.117 -0.099 0.000 1.007 84 I CA -0.936 60.289 61.300 -0.125 0.000 1.142 84 I CB 1.657 39.580 38.000 -0.129 0.000 1.289 84 I HN 0.677 nan 8.210 nan 0.000 0.453 85 A N 4.118 126.890 122.820 -0.080 0.000 2.346 85 A HA 0.392 4.714 4.320 0.003 0.000 0.252 85 A C 0.933 178.486 177.584 -0.051 0.000 1.089 85 A CA -0.187 51.810 52.037 -0.066 0.000 0.797 85 A CB 0.114 19.076 19.000 -0.064 0.000 1.047 85 A HN 0.969 nan 8.150 nan 0.000 0.494 86 S N -1.045 114.629 115.700 -0.042 0.000 3.604 86 S HA -0.041 4.431 4.470 0.003 0.000 0.181 86 S C 0.299 174.886 174.600 -0.021 0.000 0.504 86 S CA 0.219 58.401 58.200 -0.029 0.000 1.393 86 S CB -2.739 60.446 63.200 -0.024 0.000 1.223 86 S HN 2.034 nan 8.310 nan 0.000 0.320 87 V N -0.596 119.304 119.914 -0.023 0.000 2.924 87 V HA 0.680 4.802 4.120 0.003 0.000 0.305 87 V C 0.303 176.401 176.094 0.006 0.000 1.073 87 V CA -0.316 61.979 62.300 -0.009 0.000 1.098 87 V CB 0.772 32.585 31.823 -0.017 0.000 1.000 87 V HN 0.807 nan 8.190 nan 0.000 0.484 88 D N 0.315 120.727 120.400 0.020 0.000 2.687 88 D HA 0.427 5.069 4.640 0.003 0.000 0.264 88 D C 1.018 177.344 176.300 0.043 0.000 1.091 88 D CA -0.005 54.011 54.000 0.028 0.000 1.123 88 D CB 1.160 41.974 40.800 0.024 0.000 1.407 88 D HN 0.643 nan 8.370 nan 0.000 0.591 89 T N -2.936 111.647 114.554 0.048 0.000 2.962 89 T HA -0.160 4.192 4.350 0.003 0.000 0.270 89 T C 1.744 176.483 174.700 0.064 0.000 1.088 89 T CA 1.385 63.522 62.100 0.062 0.000 1.127 89 T CB -0.827 68.081 68.868 0.066 0.000 0.883 89 T HN 0.445 nan 8.240 nan 0.000 0.493 90 S N 1.177 116.909 115.700 0.054 0.000 2.507 90 S HA -0.076 4.395 4.470 0.003 0.000 0.235 90 S C 1.332 175.969 174.600 0.062 0.000 0.988 90 S CA 0.688 58.920 58.200 0.053 0.000 0.944 90 S CB -0.506 62.720 63.200 0.043 0.000 0.762 90 S HN 0.470 nan 8.310 nan 0.000 0.526 91 D N 1.576 122.022 120.400 0.076 0.000 2.349 91 D HA 0.071 4.713 4.640 0.003 0.000 0.224 91 D C -0.057 176.342 176.300 0.166 0.000 1.029 91 D CA 0.405 54.477 54.000 0.120 0.000 0.879 91 D CB -0.149 40.717 40.800 0.109 0.000 0.906 91 D HN 0.351 nan 8.370 nan 0.000 0.528 92 T N 1.463 116.086 114.554 0.116 0.000 2.784 92 T HA 0.433 4.784 4.350 0.003 0.000 0.291 92 T C 0.176 174.927 174.700 0.086 0.000 0.942 92 T CA 0.028 62.197 62.100 0.116 0.000 1.161 92 T CB 0.753 69.676 68.868 0.092 0.000 0.885 92 T HN 0.122 nan 8.240 nan 0.000 0.534 93 A N 3.305 126.187 122.820 0.104 0.000 2.567 93 A HA 0.620 4.942 4.320 0.003 0.000 0.291 93 A C -0.251 177.319 177.584 -0.025 0.000 1.048 93 A CA -1.043 50.965 52.037 -0.047 0.000 0.661 93 A CB 0.869 19.686 19.000 -0.306 0.000 1.288 93 A HN 0.538 nan 8.150 nan 0.000 0.424 94 T N 1.626 116.119 114.554 -0.101 0.000 2.794 94 T HA 0.530 4.882 4.350 0.003 0.000 0.296 94 T C -1.045 173.475 174.700 -0.300 0.000 0.949 94 T CA 0.750 62.770 62.100 -0.133 0.000 1.101 94 T CB -0.193 68.587 68.868 -0.147 0.000 0.905 94 T HN 0.326 nan 8.240 nan 0.000 0.516 95 Y N 1.997 122.168 120.300 -0.214 0.000 2.341 95 Y HA 0.493 5.045 4.550 0.003 0.000 0.337 95 Y C -0.370 175.449 175.900 -0.136 0.000 1.014 95 Y CA -1.004 57.061 58.100 -0.058 0.000 1.111 95 Y CB 1.055 39.543 38.460 0.047 0.000 1.194 95 Y HN 0.581 nan 8.280 nan 0.000 0.462 96 Y N 1.791 122.322 120.300 0.385 0.000 2.409 96 Y HA 0.550 5.101 4.550 0.003 0.000 0.343 96 Y C 0.053 175.960 175.900 0.011 0.000 0.973 96 Y CA -1.293 56.947 58.100 0.234 0.000 1.064 96 Y CB 1.411 40.033 38.460 0.270 0.000 1.207 96 Y HN 0.728 nan 8.280 nan 0.000 0.452 97 c N 0.900 119.393 118.600 -0.179 0.000 2.397 97 c HA 1.032 5.604 4.570 0.003 0.000 0.343 97 c C -0.191 173.618 174.090 -0.468 0.000 1.188 97 c CA -0.721 55.183 56.329 -0.709 0.000 1.992 97 c CB 0.462 42.216 42.510 -1.261 0.000 2.358 97 c HN 1.069 nan 8.230 nan 0.000 0.518 98 A N 2.453 124.911 122.820 -0.604 0.000 2.566 98 A HA 0.758 5.080 4.320 0.003 0.000 0.297 98 A C -0.750 176.622 177.584 -0.354 0.000 1.059 98 A CA -0.586 51.096 52.037 -0.590 0.000 0.691 98 A CB 1.034 19.220 19.000 -1.357 0.000 1.282 98 A HN 1.085 nan 8.150 nan 0.000 0.401 99 R N 1.512 121.836 120.500 -0.293 0.000 2.441 99 R HA 0.515 4.856 4.340 0.003 0.000 0.284 99 R C -0.406 175.724 176.300 -0.283 0.000 1.070 99 R CA -0.441 55.429 56.100 -0.384 0.000 1.047 99 R CB 0.434 30.317 30.300 -0.695 0.000 1.016 99 R HN 0.745 nan 8.270 nan 0.000 0.477 100 M N 1.887 121.236 119.600 -0.418 0.000 2.238 100 M HA 0.153 4.635 4.480 0.003 0.000 0.347 100 M C 1.197 177.200 176.300 -0.496 0.000 1.173 100 M CA 0.642 55.593 55.300 -0.582 0.000 1.147 100 M CB 1.578 33.742 32.600 -0.726 0.000 1.547 100 M HN 0.790 nan 8.290 nan 0.000 0.455 101 G N 0.530 108.901 108.800 -0.713 0.000 3.284 101 G HA2 0.268 4.229 3.960 0.003 0.000 0.236 101 G HA3 0.268 4.229 3.960 0.003 0.000 0.236 101 G C 0.085 174.654 174.900 -0.552 0.000 1.158 101 G CA -0.007 44.819 45.100 -0.455 0.000 0.774 101 G HN 0.615 nan 8.290 nan 0.000 0.545 102 S N -0.670 114.619 115.700 -0.686 0.000 2.570 102 S HA 0.329 4.801 4.470 0.003 0.000 0.270 102 S C -0.055 174.409 174.600 -0.227 0.000 1.149 102 S CA -0.203 57.684 58.200 -0.522 0.000 0.837 102 S CB 1.602 64.209 63.200 -0.989 0.000 1.124 102 S HN 0.165 nan 8.310 nan 0.000 0.465 103 D N 0.845 121.106 120.400 -0.232 0.000 2.349 103 D HA 0.023 4.664 4.640 0.003 0.000 0.224 103 D C 0.489 176.344 176.300 -0.741 0.000 1.029 103 D CA 0.803 54.580 54.000 -0.371 0.000 0.879 103 D CB -0.089 40.428 40.800 -0.471 0.000 0.906 103 D HN 0.640 nan 8.370 nan 0.000 0.528 104 Y N -0.951 119.094 120.300 -0.425 0.000 2.926 104 Y HA 0.171 4.723 4.550 0.003 0.000 0.279 104 Y C -0.243 175.508 175.900 -0.248 0.000 1.035 104 Y CA -0.780 57.019 58.100 -0.500 0.000 1.268 104 Y CB 1.287 39.541 38.460 -0.343 0.000 1.392 104 Y HN -0.160 nan 8.280 nan 0.000 0.585 105 D N 1.317 121.636 120.400 -0.136 0.000 2.391 105 D HA 0.294 4.936 4.640 0.003 0.000 0.245 105 D C -0.440 175.557 176.300 -0.505 0.000 1.069 105 D CA -0.127 53.698 54.000 -0.291 0.000 0.831 105 D CB 2.825 43.393 40.800 -0.387 0.000 1.204 105 D HN -0.162 nan 8.370 nan 0.000 0.503 106 V N 4.639 124.338 119.914 -0.358 0.000 2.055 106 V HA 0.136 4.258 4.120 0.003 0.000 0.248 106 V C -0.250 175.461 176.094 -0.638 0.000 1.476 106 V CA -0.388 61.529 62.300 -0.638 0.000 1.417 106 V CB -1.587 29.876 31.823 -0.600 0.000 1.465 106 V HN 0.363 nan 8.190 nan 0.000 0.502 107 W N 2.141 123.029 121.300 -0.687 0.000 2.820 107 W HA 0.851 5.512 4.660 0.003 0.000 0.350 107 W C -1.489 174.545 176.519 -0.809 0.000 1.116 107 W CA -2.471 54.502 57.345 -0.620 0.000 1.146 107 W CB 0.923 30.245 29.460 -0.230 0.000 1.433 107 W HN 0.048 nan 8.180 nan 0.000 0.561 108 F N 2.779 122.864 119.950 0.226 0.000 2.434 108 F HA 0.213 4.741 4.527 0.003 0.000 0.355 108 F C 1.077 176.948 175.800 0.118 0.000 1.115 108 F CA -0.918 57.047 58.000 -0.058 0.000 1.010 108 F CB 1.192 39.895 39.000 -0.495 0.000 1.234 108 F HN 0.486 nan 8.300 nan 0.000 0.439 109 D N 1.086 121.562 120.400 0.126 0.000 2.183 109 D HA -0.120 4.522 4.640 0.003 0.000 0.203 109 D C -0.240 175.885 176.300 -0.292 0.000 0.969 109 D CA 1.310 55.283 54.000 -0.045 0.000 0.842 109 D CB -0.219 40.517 40.800 -0.108 0.000 0.957 109 D HN 0.376 nan 8.370 nan 0.000 0.484 110 Y N -1.620 118.727 120.300 0.078 0.000 2.442 110 Y HA 0.452 5.004 4.550 0.003 0.000 0.344 110 Y C -0.842 175.105 175.900 0.077 0.000 0.976 110 Y CA -1.333 56.840 58.100 0.122 0.000 1.040 110 Y CB 1.526 39.988 38.460 0.003 0.000 1.228 110 Y HN -0.221 nan 8.280 nan 0.000 0.451 111 W N 0.891 122.275 121.300 0.139 0.000 2.719 111 W HA 0.721 5.382 4.660 0.003 0.000 0.352 111 W C 0.363 176.951 176.519 0.114 0.000 1.085 111 W CA -1.115 56.269 57.345 0.065 0.000 1.187 111 W CB 1.314 30.766 29.460 -0.014 0.000 1.417 111 W HN 0.662 nan 8.180 nan 0.000 0.557 112 G N 0.271 109.281 108.800 0.350 0.000 2.557 112 G HA2 0.249 4.210 3.960 0.003 0.000 0.292 112 G HA3 0.249 4.210 3.960 0.003 0.000 0.292 112 G C 0.095 175.221 174.900 0.376 0.000 1.237 112 G CA -0.296 44.977 45.100 0.289 0.000 0.978 112 G HN 0.455 nan 8.290 nan 0.000 0.498 113 Q N -0.898 119.059 119.800 0.262 0.000 2.432 113 Q HA 0.325 4.666 4.340 0.003 0.000 0.205 113 Q C 1.028 177.172 176.000 0.241 0.000 0.945 113 Q CA 1.080 57.028 55.803 0.241 0.000 0.924 113 Q CB -0.223 28.600 28.738 0.141 0.000 1.016 113 Q HN 1.447 nan 8.270 nan 0.000 0.503 114 G N -0.579 108.297 108.800 0.126 0.000 2.785 114 G HA2 -0.160 3.802 3.960 0.003 0.000 0.686 114 G HA3 -0.160 3.802 3.960 0.003 0.000 0.686 114 G C -0.702 174.124 174.900 -0.123 0.000 1.155 114 G CA -0.199 44.722 45.100 -0.298 0.000 0.760 114 G HN 0.155 nan 8.290 nan 0.000 0.624 115 T N 1.395 115.894 114.554 -0.091 0.000 2.792 115 T HA 0.562 4.913 4.350 0.003 0.000 0.280 115 T C 0.062 174.768 174.700 0.010 0.000 0.990 115 T CA -0.493 61.600 62.100 -0.012 0.000 0.960 115 T CB 1.025 69.914 68.868 0.036 0.000 0.939 115 T HN 1.375 nan 8.240 nan 0.000 0.439 116 L N 7.008 128.228 121.223 -0.005 0.000 2.319 116 L HA 0.609 4.951 4.340 0.003 0.000 0.280 116 L C -0.897 175.990 176.870 0.029 0.000 1.099 116 L CA 0.129 54.980 54.840 0.018 0.000 0.828 116 L CB 0.661 42.710 42.059 -0.017 0.000 1.150 116 L HN 0.422 nan 8.230 nan 0.000 0.442 117 V N 4.512 124.486 119.914 0.101 0.000 2.409 117 V HA 0.451 4.573 4.120 0.003 0.000 0.291 117 V C 0.075 176.203 176.094 0.057 0.000 1.020 117 V CA -0.525 61.802 62.300 0.045 0.000 0.848 117 V CB 1.683 33.498 31.823 -0.013 0.000 0.990 117 V HN 0.839 nan 8.190 nan 0.000 0.430 118 T N 4.636 119.189 114.554 -0.002 0.000 2.749 118 T HA 0.485 4.837 4.350 0.003 0.000 0.287 118 T C -0.210 174.506 174.700 0.026 0.000 0.970 118 T CA -0.311 61.792 62.100 0.006 0.000 0.980 118 T CB 1.394 70.214 68.868 -0.079 0.000 0.924 118 T HN 0.346 nan 8.240 nan 0.000 0.456 119 V N 3.578 123.528 119.914 0.059 0.000 2.350 119 V HA 0.720 4.842 4.120 0.003 0.000 0.276 119 V C 0.181 176.334 176.094 0.098 0.000 1.028 119 V CA -0.381 61.955 62.300 0.060 0.000 0.860 119 V CB 1.097 32.951 31.823 0.052 0.000 0.990 119 V HN 0.928 nan 8.190 nan 0.000 0.453 120 S N 3.387 119.157 115.700 0.116 0.000 2.537 120 S HA 0.643 5.114 4.470 0.003 0.000 0.271 120 S C 0.586 175.265 174.600 0.131 0.000 1.148 120 S CA 0.199 58.499 58.200 0.166 0.000 0.868 120 S CB 2.013 65.413 63.200 0.334 0.000 1.115 120 S HN 0.949 nan 8.310 nan 0.000 0.461 121 A N 2.480 125.356 122.820 0.094 0.000 2.167 121 A HA 0.598 4.920 4.320 0.003 0.000 0.214 121 A C 1.200 178.820 177.584 0.060 0.000 1.151 121 A CA 0.955 53.028 52.037 0.060 0.000 0.735 121 A CB -0.811 18.207 19.000 0.031 0.000 0.802 121 A HN 1.343 nan 8.150 nan 0.000 0.467 122 A N 0.503 123.370 122.820 0.079 0.000 2.332 122 A HA 0.530 4.852 4.320 0.003 0.000 0.258 122 A C 0.850 178.508 177.584 0.123 0.000 1.087 122 A CA 0.273 52.316 52.037 0.009 0.000 0.802 122 A CB 0.028 18.875 19.000 -0.255 0.000 1.042 122 A HN 0.928 nan 8.150 nan 0.000 0.489 123 S N 0.644 116.387 115.700 0.071 0.000 2.617 123 S HA 0.492 4.963 4.470 0.003 0.000 0.269 123 S C 0.274 175.033 174.600 0.265 0.000 1.292 123 S CA -0.243 58.038 58.200 0.134 0.000 1.010 123 S CB 0.619 63.863 63.200 0.074 0.000 0.944 123 S HN 0.709 nan 8.310 nan 0.000 0.536 124 T N 2.008 116.712 114.554 0.250 0.000 2.913 124 T HA 0.353 4.705 4.350 0.003 0.000 0.297 124 T C -0.153 174.709 174.700 0.270 0.000 1.029 124 T CA -0.194 62.089 62.100 0.305 0.000 1.104 124 T CB 0.276 69.251 68.868 0.179 0.000 0.964 124 T HN 0.633 nan 8.240 nan 0.000 0.532 125 K N 1.041 121.648 120.400 0.344 0.000 2.535 125 K HA 0.508 4.830 4.320 0.003 0.000 0.250 125 K C -0.081 176.677 176.600 0.264 0.000 0.948 125 K CA -0.619 55.819 56.287 0.251 0.000 0.796 125 K CB 1.524 34.147 32.500 0.204 0.000 1.216 125 K HN 0.784 nan 8.250 nan 0.000 0.432 126 G N 3.848 112.765 108.800 0.196 0.000 2.444 126 G HA2 0.349 4.311 3.960 0.003 0.000 0.268 126 G HA3 0.349 4.311 3.960 0.003 0.000 0.268 126 G C -2.409 172.531 174.900 0.066 0.000 1.203 126 G CA -0.934 44.265 45.100 0.165 0.000 0.835 126 G HN 0.360 nan 8.290 nan 0.000 0.543 127 P HA 0.264 nan 4.420 nan 0.000 0.276 127 P C -0.350 176.895 177.300 -0.093 0.000 1.252 127 P CA -0.411 62.675 63.100 -0.025 0.000 0.802 127 P CB 1.411 33.038 31.700 -0.121 0.000 1.035 128 S N -0.021 115.580 115.700 -0.165 0.000 2.489 128 S HA 0.396 4.868 4.470 0.003 0.000 0.291 128 S C -0.260 173.945 174.600 -0.659 0.000 1.151 128 S CA -0.583 57.361 58.200 -0.427 0.000 1.082 128 S CB 0.649 63.553 63.200 -0.493 0.000 1.019 128 S HN 0.173 nan 8.310 nan 0.000 0.492 129 V N 4.673 124.191 119.914 -0.660 0.000 2.357 129 V HA 0.491 4.613 4.120 0.003 0.000 0.284 129 V C -0.932 174.860 176.094 -0.504 0.000 1.018 129 V CA -0.484 61.531 62.300 -0.476 0.000 0.841 129 V CB 0.196 31.874 31.823 -0.241 0.000 0.991 129 V HN 0.766 nan 8.190 nan 0.000 0.437 130 F N 5.976 125.947 119.950 0.035 0.000 2.508 130 F HA 0.589 5.118 4.527 0.003 0.000 0.325 130 F C -2.083 173.752 175.800 0.059 0.000 1.090 130 F CA -2.783 55.243 58.000 0.043 0.000 0.945 130 F CB 2.294 41.321 39.000 0.045 0.000 1.156 130 F HN 0.292 nan 8.300 nan 0.000 0.463 131 P HA 0.156 nan 4.420 nan 0.000 0.276 131 P C -0.928 176.482 177.300 0.183 0.000 1.235 131 P CA -0.069 63.149 63.100 0.197 0.000 0.772 131 P CB 1.119 32.915 31.700 0.160 0.000 0.871 132 L N 2.804 124.136 121.223 0.182 0.000 2.314 132 L HA 0.442 4.784 4.340 0.003 0.000 0.275 132 L C 0.872 177.805 176.870 0.105 0.000 1.068 132 L CA -0.758 54.165 54.840 0.137 0.000 0.894 132 L CB 0.610 42.758 42.059 0.147 0.000 1.275 132 L HN 0.357 nan 8.230 nan 0.000 0.432 133 A N 5.642 128.510 122.820 0.080 0.000 2.409 133 A HA 0.588 4.909 4.320 0.003 0.000 0.262 133 A C -2.055 175.547 177.584 0.030 0.000 1.113 133 A CA -1.118 50.956 52.037 0.062 0.000 0.790 133 A CB -0.221 18.814 19.000 0.059 0.000 1.046 133 A HN 0.418 nan 8.150 nan 0.000 0.496 134 P HA 0.147 nan 4.420 nan 0.000 0.268 134 P C 0.097 177.399 177.300 0.003 0.000 1.205 134 P CA 0.096 63.188 63.100 -0.013 0.000 0.771 134 P CB 1.022 32.699 31.700 -0.039 0.000 0.858 143 T N 1.556 116.104 114.554 -0.010 0.000 2.791 143 T HA 0.743 5.095 4.350 0.003 0.000 0.288 143 T C -0.042 174.642 174.700 -0.028 0.000 0.999 143 T CA 0.472 62.560 62.100 -0.020 0.000 0.952 143 T CB 1.298 70.155 68.868 -0.019 0.000 0.938 143 T HN 0.986 nan 8.240 nan 0.000 0.444 144 A N 2.626 125.419 122.820 -0.044 0.000 2.294 144 A HA 0.959 5.280 4.320 0.003 0.000 0.330 144 A C -0.102 177.426 177.584 -0.093 0.000 1.133 144 A CA -0.826 51.178 52.037 -0.056 0.000 0.836 144 A CB 0.898 19.867 19.000 -0.052 0.000 1.190 144 A HN 0.984 nan 8.150 nan 0.000 0.492 145 A N 0.317 123.086 122.820 -0.085 0.000 2.355 145 A HA 0.821 5.143 4.320 0.003 0.000 0.324 145 A C -0.581 176.924 177.584 -0.132 0.000 1.117 145 A CA -0.391 51.581 52.037 -0.109 0.000 0.785 145 A CB 0.716 19.688 19.000 -0.047 0.000 1.254 145 A HN 2.037 nan 8.150 nan 0.000 0.453 146 L N -1.134 119.970 121.223 -0.198 0.000 2.600 146 L HA 1.076 5.418 4.340 0.003 0.000 0.257 146 L C -0.126 176.675 176.870 -0.114 0.000 1.048 146 L CA -0.105 54.640 54.840 -0.158 0.000 0.869 146 L CB 1.613 43.529 42.059 -0.238 0.000 1.482 146 L HN 1.390 nan 8.230 nan 0.000 0.408 147 G N -1.183 107.682 108.800 0.108 0.000 2.488 147 G HA2 0.568 4.529 3.960 0.003 0.000 0.301 147 G HA3 0.568 4.529 3.960 0.003 0.000 0.301 147 G C -2.094 173.097 174.900 0.485 0.000 1.339 147 G CA -0.452 44.868 45.100 0.367 0.000 0.803 147 G HN 0.796 nan 8.290 nan 0.000 0.482 148 c N -0.334 118.540 118.600 0.457 0.000 2.482 148 c HA 0.697 5.268 4.570 0.003 0.000 0.317 148 c C -0.417 173.793 174.090 0.200 0.000 1.197 148 c CA -0.543 55.924 56.329 0.230 0.000 1.432 148 c CB 0.665 43.181 42.510 0.011 0.000 2.062 148 c HN 0.772 nan 8.230 nan 0.000 0.471 149 L N 4.830 126.165 121.223 0.187 0.000 2.272 149 L HA 0.673 5.015 4.340 0.003 0.000 0.289 149 L C -0.560 176.379 176.870 0.114 0.000 1.032 149 L CA 0.237 55.195 54.840 0.196 0.000 0.810 149 L CB 1.083 43.307 42.059 0.276 0.000 1.205 149 L HN 0.514 nan 8.230 nan 0.000 0.422 150 V N 5.919 125.897 119.914 0.106 0.000 2.311 150 V HA 0.446 4.568 4.120 0.003 0.000 0.275 150 V C 0.032 176.228 176.094 0.171 0.000 1.022 150 V CA -0.647 61.680 62.300 0.046 0.000 0.830 150 V CB 0.921 32.736 31.823 -0.014 0.000 1.012 150 V HN 0.677 nan 8.190 nan 0.000 0.452 151 K N 3.326 123.791 120.400 0.109 0.000 2.345 151 K HA 0.415 4.737 4.320 0.003 0.000 0.255 151 K C -1.136 175.559 176.600 0.158 0.000 0.934 151 K CA -0.494 55.898 56.287 0.175 0.000 0.801 151 K CB 1.209 33.863 32.500 0.257 0.000 1.137 151 K HN 0.707 nan 8.250 nan 0.000 0.424 152 D N 2.559 123.035 120.400 0.126 0.000 3.061 152 D HA -0.199 4.443 4.640 0.003 0.000 0.252 152 D C -1.232 175.136 176.300 0.113 0.000 1.080 152 D CA 1.076 55.118 54.000 0.070 0.000 0.871 152 D CB -1.459 39.391 40.800 0.083 0.000 1.018 152 D HN 0.519 nan 8.370 nan 0.000 0.425 153 Y N -1.219 119.112 120.300 0.051 0.000 2.570 153 Y HA 0.824 5.376 4.550 0.003 0.000 0.345 153 Y C -1.117 174.911 175.900 0.214 0.000 1.014 153 Y CA -1.729 56.349 58.100 -0.038 0.000 1.063 153 Y CB 1.728 39.941 38.460 -0.412 0.000 1.272 153 Y HN 0.010 nan 8.280 nan 0.000 0.477 154 F N 4.034 124.109 119.950 0.207 0.000 2.622 154 F HA 0.671 5.200 4.527 0.003 0.000 0.318 154 F C -3.008 173.020 175.800 0.379 0.000 1.135 154 F CA -2.032 56.139 58.000 0.285 0.000 1.015 154 F CB 2.372 41.485 39.000 0.187 0.000 1.275 154 F HN 0.443 nan 8.300 nan 0.000 0.457 155 P HA 0.262 nan 4.420 nan 0.000 0.332 155 P C -0.940 176.314 177.300 -0.076 0.000 1.298 155 P CA -0.187 62.482 63.100 -0.718 0.000 0.755 155 P CB 1.046 32.216 31.700 -0.885 0.000 1.465 156 E N -0.095 119.929 120.200 -0.293 0.000 2.369 156 E HA 0.243 4.595 4.350 0.003 0.000 0.255 156 E C -1.847 174.719 176.600 -0.056 0.000 1.172 156 E CA -1.098 55.217 56.400 -0.143 0.000 0.932 156 E CB -0.424 29.089 29.700 -0.311 0.000 1.040 156 E HN 0.422 nan 8.360 nan 0.000 0.454 157 P HA 0.305 nan 4.420 nan 0.000 0.292 157 P C -0.909 176.375 177.300 -0.027 0.000 1.304 157 P CA -0.628 62.459 63.100 -0.021 0.000 0.848 157 P CB 1.054 32.731 31.700 -0.037 0.000 1.260 158 V N 0.341 120.162 119.914 -0.154 0.000 2.487 158 V HA 0.397 4.519 4.120 0.003 0.000 0.298 158 V C 0.354 176.366 176.094 -0.136 0.000 1.028 158 V CA -0.382 61.768 62.300 -0.250 0.000 0.860 158 V CB 1.620 33.063 31.823 -0.633 0.000 0.991 158 V HN 0.791 nan 8.190 nan 0.000 0.427 159 T N 2.485 116.975 114.554 -0.107 0.000 2.909 159 T HA 0.767 5.119 4.350 0.003 0.000 0.286 159 T C -0.645 173.993 174.700 -0.104 0.000 1.002 159 T CA -0.636 61.417 62.100 -0.078 0.000 1.074 159 T CB 1.601 70.435 68.868 -0.058 0.000 0.984 159 T HN 0.350 nan 8.240 nan 0.000 0.495 160 V N 2.981 122.844 119.914 -0.086 0.000 2.525 160 V HA 0.637 4.758 4.120 0.003 0.000 0.299 160 V C 0.141 176.161 176.094 -0.122 0.000 1.034 160 V CA -0.857 61.358 62.300 -0.141 0.000 0.863 160 V CB 1.456 33.205 31.823 -0.124 0.000 0.999 160 V HN 1.271 nan 8.190 nan 0.000 0.423 161 S N 2.741 118.331 115.700 -0.184 0.000 2.689 161 S HA 0.821 5.292 4.470 0.003 0.000 0.306 161 S C -1.504 172.932 174.600 -0.272 0.000 1.104 161 S CA -0.774 57.362 58.200 -0.106 0.000 0.973 161 S CB 1.836 65.020 63.200 -0.028 0.000 1.121 161 S HN 0.534 nan 8.310 nan 0.000 0.523 162 W N 0.882 122.194 121.300 0.019 0.000 2.471 162 W HA 0.517 5.179 4.660 0.003 0.000 0.318 162 W C -0.308 176.236 176.519 0.041 0.000 1.034 162 W CA -0.259 57.112 57.345 0.044 0.000 1.224 162 W CB 0.763 30.258 29.460 0.058 0.000 1.335 162 W HN 0.820 nan 8.180 nan 0.000 0.452 163 N N 2.183 121.017 118.700 0.223 0.000 2.727 163 N HA -0.233 4.509 4.740 0.003 0.000 0.251 163 N C 0.207 175.758 175.510 0.068 0.000 1.040 163 N CA 1.547 54.674 53.050 0.127 0.000 0.712 163 N CB -1.729 36.837 38.487 0.131 0.000 0.912 163 N HN 0.521 nan 8.380 nan 0.000 0.545 164 S N -2.503 113.216 115.700 0.032 0.000 3.521 164 S HA -0.155 4.316 4.470 0.003 0.000 0.328 164 S C 1.316 175.931 174.600 0.025 0.000 1.165 164 S CA 1.913 60.120 58.200 0.011 0.000 0.941 164 S CB -1.504 61.699 63.200 0.005 0.000 0.951 164 S HN 1.767 nan 8.310 nan 0.000 0.539 165 G N -0.780 108.051 108.800 0.051 0.000 2.157 165 G HA2 -0.076 3.886 3.960 0.003 0.000 0.239 165 G HA3 -0.076 3.886 3.960 0.003 0.000 0.239 165 G C 0.667 175.604 174.900 0.062 0.000 0.982 165 G CA 0.793 45.928 45.100 0.057 0.000 0.650 165 G HN 1.629 nan 8.290 nan 0.000 0.527 166 A N -1.011 121.849 122.820 0.067 0.000 2.081 166 A HA 0.640 4.962 4.320 0.003 0.000 0.214 166 A C 1.057 178.682 177.584 0.068 0.000 1.158 166 A CA 1.382 53.452 52.037 0.055 0.000 0.724 166 A CB 0.163 19.186 19.000 0.039 0.000 0.826 166 A HN 1.225 nan 8.150 nan 0.000 0.463 167 L N 1.268 122.559 121.223 0.114 0.000 2.262 167 L HA 0.476 4.817 4.340 0.003 0.000 0.288 167 L C 0.889 177.819 176.870 0.101 0.000 1.035 167 L CA 0.900 55.810 54.840 0.117 0.000 0.820 167 L CB 1.222 43.397 42.059 0.192 0.000 1.204 167 L HN 0.273 nan 8.230 nan 0.000 0.424 168 T N -1.351 113.226 114.554 0.038 0.000 2.980 168 T HA 0.213 4.565 4.350 0.003 0.000 0.252 168 T C 0.746 175.413 174.700 -0.054 0.000 0.962 168 T CA 0.023 62.128 62.100 0.009 0.000 0.932 168 T CB -0.107 68.770 68.868 0.015 0.000 1.188 168 T HN 0.416 nan 8.240 nan 0.000 0.500 169 S N 1.456 117.123 115.700 -0.055 0.000 2.533 169 S HA 0.466 4.938 4.470 0.003 0.000 0.282 169 S C 1.490 175.999 174.600 -0.151 0.000 1.304 169 S CA 0.472 58.621 58.200 -0.085 0.000 1.063 169 S CB 0.188 63.357 63.200 -0.052 0.000 0.881 169 S HN 1.101 nan 8.310 nan 0.000 0.493 170 G N 2.040 110.717 108.800 -0.206 0.000 2.153 170 G HA2 -0.233 3.729 3.960 0.003 0.000 0.252 170 G HA3 -0.233 3.729 3.960 0.003 0.000 0.252 170 G C 0.055 174.675 174.900 -0.466 0.000 0.994 170 G CA 0.067 44.989 45.100 -0.297 0.000 0.698 170 G HN 0.686 nan 8.290 nan 0.000 0.521 171 V N 2.260 121.901 119.914 -0.454 0.000 2.432 171 V HA 0.497 4.618 4.120 0.003 0.000 0.275 171 V C 0.105 175.890 176.094 -0.516 0.000 1.043 171 V CA -0.650 61.411 62.300 -0.397 0.000 0.925 171 V CB 1.312 33.041 31.823 -0.157 0.000 0.985 171 V HN 0.357 nan 8.190 nan 0.000 0.466 172 H N 2.392 121.378 119.070 -0.140 0.000 2.727 172 H HA 0.434 4.991 4.556 0.003 0.000 0.330 172 H C -0.394 174.749 175.328 -0.308 0.000 0.986 172 H CA -0.451 55.420 56.048 -0.294 0.000 1.251 172 H CB 1.978 31.471 29.762 -0.449 0.000 1.493 172 H HN 0.526 nan 8.280 nan 0.000 0.515 173 T N 5.078 119.543 114.554 -0.148 0.000 2.772 173 T HA 0.327 4.679 4.350 0.003 0.000 0.288 173 T C 0.216 174.828 174.700 -0.147 0.000 0.994 173 T CA -0.504 61.571 62.100 -0.042 0.000 0.951 173 T CB 0.151 69.057 68.868 0.064 0.000 0.933 173 T HN 0.182 nan 8.240 nan 0.000 0.447 174 F N 3.375 123.405 119.950 0.133 0.000 2.371 174 F HA 0.410 4.939 4.527 0.003 0.000 0.329 174 F C -1.653 174.207 175.800 0.101 0.000 1.107 174 F CA -2.446 55.616 58.000 0.103 0.000 1.137 174 F CB 0.110 39.167 39.000 0.094 0.000 1.214 174 F HN 0.331 nan 8.300 nan 0.000 0.536 175 P HA 0.076 nan 4.420 nan 0.000 0.264 175 P C -0.729 176.707 177.300 0.228 0.000 1.183 175 P CA -0.155 63.068 63.100 0.206 0.000 0.763 175 P CB 0.327 32.129 31.700 0.171 0.000 0.807 176 A N 2.983 125.934 122.820 0.218 0.000 2.448 176 A HA 0.258 4.580 4.320 0.003 0.000 0.239 176 A C -0.090 177.641 177.584 0.245 0.000 1.080 176 A CA 0.053 52.247 52.037 0.262 0.000 0.779 176 A CB 0.136 19.308 19.000 0.287 0.000 1.026 176 A HN 0.417 nan 8.150 nan 0.000 0.499 177 V N 2.432 122.479 119.914 0.221 0.000 2.487 177 V HA 0.336 4.458 4.120 0.003 0.000 0.298 177 V C -0.783 175.343 176.094 0.053 0.000 1.028 177 V CA -0.648 61.728 62.300 0.126 0.000 0.860 177 V CB 1.544 33.411 31.823 0.074 0.000 0.991 177 V HN 0.819 nan 8.190 nan 0.000 0.427 178 L N 6.814 128.012 121.223 -0.042 0.000 2.325 178 L HA 0.428 4.770 4.340 0.003 0.000 0.284 178 L C 0.320 177.076 176.870 -0.190 0.000 1.089 178 L CA 0.473 55.141 54.840 -0.287 0.000 0.836 178 L CB 0.754 42.633 42.059 -0.299 0.000 1.184 178 L HN 0.716 nan 8.230 nan 0.000 0.444 179 Q N 1.778 121.455 119.800 -0.205 0.000 2.316 179 Q HA 0.207 4.549 4.340 0.003 0.000 0.215 179 Q C 1.293 177.214 176.000 -0.131 0.000 1.020 179 Q CA 0.374 56.101 55.803 -0.126 0.000 0.970 179 Q CB 0.774 29.456 28.738 -0.094 0.000 1.187 179 Q HN 0.791 nan 8.270 nan 0.000 0.546 180 S N -0.642 115.005 115.700 -0.089 0.000 2.406 180 S HA -0.145 4.326 4.470 0.003 0.000 0.228 180 S C 1.735 176.281 174.600 -0.090 0.000 1.020 180 S CA 1.189 59.342 58.200 -0.080 0.000 0.965 180 S CB -0.370 62.797 63.200 -0.056 0.000 0.798 180 S HN 0.642 nan 8.310 nan 0.000 0.488 181 S N 0.427 116.073 115.700 -0.091 0.000 2.595 181 S HA 0.324 4.796 4.470 0.003 0.000 0.235 181 S C 1.733 176.251 174.600 -0.137 0.000 0.974 181 S CA 0.744 58.887 58.200 -0.095 0.000 0.942 181 S CB -0.976 62.181 63.200 -0.072 0.000 0.766 181 S HN 1.553 nan 8.310 nan 0.000 0.536 182 G N 0.500 109.197 108.800 -0.173 0.000 2.199 182 G HA2 -0.230 3.732 3.960 0.003 0.000 0.254 182 G HA3 -0.230 3.732 3.960 0.003 0.000 0.254 182 G C -0.046 174.696 174.900 -0.263 0.000 0.982 182 G CA 0.225 45.185 45.100 -0.234 0.000 0.632 182 G HN 0.552 nan 8.290 nan 0.000 0.529 183 L N 0.569 121.672 121.223 -0.199 0.000 2.326 183 L HA 0.602 4.943 4.340 0.003 0.000 0.278 183 L C 0.803 177.522 176.870 -0.252 0.000 1.092 183 L CA -1.260 53.499 54.840 -0.136 0.000 0.810 183 L CB 0.557 42.580 42.059 -0.060 0.000 1.153 183 L HN 0.103 nan 8.230 nan 0.000 0.439 184 Y N 0.950 121.045 120.300 -0.342 0.000 2.295 184 Y HA 0.387 4.939 4.550 0.003 0.000 0.331 184 Y C 0.695 176.325 175.900 -0.449 0.000 1.311 184 Y CA 0.101 57.903 58.100 -0.497 0.000 1.430 184 Y CB 1.479 39.396 38.460 -0.906 0.000 1.339 184 Y HN 0.517 nan 8.280 nan 0.000 0.552 185 S N 1.330 117.025 115.700 -0.009 0.000 2.533 185 S HA 0.765 5.237 4.470 0.003 0.000 0.271 185 S C -1.922 172.822 174.600 0.241 0.000 1.143 185 S CA -0.658 57.627 58.200 0.142 0.000 0.891 185 S CB 0.698 63.958 63.200 0.100 0.000 1.105 185 S HN 0.603 nan 8.310 nan 0.000 0.468 186 L N 1.051 122.455 121.223 0.301 0.000 2.479 186 L HA 0.961 5.303 4.340 0.003 0.000 0.255 186 L C -0.960 176.051 176.870 0.235 0.000 1.026 186 L CA -0.365 54.636 54.840 0.267 0.000 0.842 186 L CB 1.485 43.722 42.059 0.297 0.000 1.444 186 L HN 0.458 nan 8.230 nan 0.000 0.409 187 S N 0.120 115.988 115.700 0.280 0.000 2.568 187 S HA 0.835 5.307 4.470 0.003 0.000 0.293 187 S C -1.117 173.734 174.600 0.420 0.000 1.089 187 S CA -0.587 57.798 58.200 0.309 0.000 0.945 187 S CB 1.728 65.084 63.200 0.261 0.000 1.077 187 S HN 0.867 nan 8.310 nan 0.000 0.485 188 S N 1.563 117.499 115.700 0.394 0.000 2.532 188 S HA 0.796 5.267 4.470 0.003 0.000 0.299 188 S C -1.175 173.767 174.600 0.570 0.000 1.105 188 S CA -0.429 58.054 58.200 0.471 0.000 1.018 188 S CB 0.702 64.169 63.200 0.445 0.000 1.021 188 S HN 0.466 nan 8.310 nan 0.000 0.483 189 V N 3.945 124.089 119.914 0.384 0.000 2.962 189 V HA 0.801 4.922 4.120 0.003 0.000 0.313 189 V C -0.692 175.282 176.094 -0.200 0.000 1.099 189 V CA -0.710 61.680 62.300 0.151 0.000 0.971 189 V CB 2.034 34.013 31.823 0.259 0.000 1.028 189 V HN 0.669 nan 8.190 nan 0.000 0.430 190 V N 2.451 122.088 119.914 -0.462 0.000 2.808 190 V HA 0.708 4.830 4.120 0.003 0.000 0.308 190 V C -0.209 175.659 176.094 -0.377 0.000 1.099 190 V CA -0.111 61.860 62.300 -0.549 0.000 0.920 190 V CB 2.749 34.003 31.823 -0.948 0.000 1.014 190 V HN 1.103 nan 8.190 nan 0.000 0.425 191 T N 3.954 118.355 114.554 -0.256 0.000 2.837 191 T HA 0.791 5.142 4.350 0.003 0.000 0.285 191 T C -0.362 174.225 174.700 -0.188 0.000 0.984 191 T CA -0.247 61.745 62.100 -0.180 0.000 1.049 191 T CB 1.321 70.136 68.868 -0.089 0.000 0.947 191 T HN 1.429 nan 8.240 nan 0.000 0.472 192 V N -0.757 119.053 119.914 -0.174 0.000 3.130 192 V HA 0.805 4.927 4.120 0.003 0.000 0.310 192 V C -3.193 172.870 176.094 -0.052 0.000 1.158 192 V CA -3.378 58.856 62.300 -0.110 0.000 1.029 192 V CB 1.453 33.184 31.823 -0.154 0.000 1.057 192 V HN 0.634 nan 8.190 nan 0.000 0.436 193 P HA 0.241 nan 4.420 nan 0.000 0.265 193 P C 0.772 178.082 177.300 0.017 0.000 1.193 193 P CA 0.336 63.441 63.100 0.009 0.000 0.765 193 P CB 0.816 32.531 31.700 0.024 0.000 0.823 194 S N 1.524 117.228 115.700 0.007 0.000 2.399 194 S HA -0.161 4.311 4.470 0.003 0.000 0.231 194 S C 1.806 176.424 174.600 0.030 0.000 1.022 194 S CA 1.728 59.936 58.200 0.012 0.000 0.983 194 S CB -0.843 62.360 63.200 0.006 0.000 0.803 194 S HN 0.672 nan 8.310 nan 0.000 0.480 195 S N 2.077 117.795 115.700 0.029 0.000 2.469 195 S HA -0.075 4.396 4.470 0.003 0.000 0.238 195 S C 1.701 176.329 174.600 0.046 0.000 0.998 195 S CA 1.003 59.222 58.200 0.032 0.000 0.957 195 S CB -0.581 62.633 63.200 0.023 0.000 0.764 195 S HN 0.614 nan 8.310 nan 0.000 0.514 196 S N 0.819 116.562 115.700 0.072 0.000 2.593 196 S HA 0.289 4.761 4.470 0.003 0.000 0.217 196 S C 1.477 176.170 174.600 0.155 0.000 0.966 196 S CA -0.254 58.009 58.200 0.105 0.000 0.914 196 S CB -0.622 62.675 63.200 0.162 0.000 0.776 196 S HN 0.512 nan 8.310 nan 0.000 0.523 197 L N 0.769 122.068 121.223 0.126 0.000 2.109 197 L HA 0.134 4.476 4.340 0.003 0.000 0.207 197 L C 2.668 179.606 176.870 0.113 0.000 1.086 197 L CA 1.260 56.184 54.840 0.140 0.000 0.760 197 L CB -0.697 41.409 42.059 0.079 0.000 0.910 197 L HN 0.571 nan 8.230 nan 0.000 0.437 198 G N -1.477 107.366 108.800 0.072 0.000 2.838 198 G HA2 -0.070 3.892 3.960 0.003 0.000 0.210 198 G HA3 -0.070 3.892 3.960 0.003 0.000 0.210 198 G C 1.451 176.374 174.900 0.037 0.000 1.153 198 G CA 0.904 46.036 45.100 0.053 0.000 0.778 198 G HN 0.421 nan 8.290 nan 0.000 0.539 199 T N -2.558 112.015 114.554 0.032 0.000 3.056 199 T HA 0.205 4.557 4.350 0.003 0.000 0.243 199 T C 0.979 175.656 174.700 -0.038 0.000 0.995 199 T CA -0.015 62.087 62.100 0.002 0.000 1.091 199 T CB 0.076 68.947 68.868 0.004 0.000 0.990 199 T HN 0.153 nan 8.240 nan 0.000 0.464 200 Q N 3.417 123.175 119.800 -0.070 0.000 2.267 200 Q HA 0.460 4.802 4.340 0.003 0.000 0.255 200 Q C -0.163 175.634 176.000 -0.339 0.000 0.923 200 Q CA -0.293 55.367 55.803 -0.238 0.000 0.925 200 Q CB 1.102 29.634 28.738 -0.343 0.000 1.195 200 Q HN 0.477 nan 8.270 nan 0.000 0.417 201 T N 1.972 116.340 114.554 -0.310 0.000 2.882 201 T HA 0.500 4.852 4.350 0.003 0.000 0.287 201 T C -0.912 173.581 174.700 -0.346 0.000 0.992 201 T CA -0.349 61.628 62.100 -0.203 0.000 1.076 201 T CB 0.398 69.229 68.868 -0.060 0.000 0.961 201 T HN 0.505 nan 8.240 nan 0.000 0.490 202 Y N 2.365 122.735 120.300 0.118 0.000 2.326 202 Y HA 0.590 5.141 4.550 0.003 0.000 0.331 202 Y C 0.037 176.080 175.900 0.239 0.000 0.962 202 Y CA -1.124 57.101 58.100 0.208 0.000 1.167 202 Y CB 1.483 40.073 38.460 0.216 0.000 1.148 202 Y HN 0.578 nan 8.280 nan 0.000 0.463 203 I N 4.095 124.871 120.570 0.343 0.000 2.433 203 I HA 0.369 4.541 4.170 0.003 0.000 0.292 203 I C -0.435 175.687 176.117 0.009 0.000 1.001 203 I CA -0.928 60.463 61.300 0.153 0.000 1.119 203 I CB 1.199 39.234 38.000 0.059 0.000 1.289 203 I HN 0.666 nan 8.210 nan 0.000 0.438 204 c N 4.492 122.899 118.600 -0.321 0.000 2.330 204 c HA 0.530 5.102 4.570 0.003 0.000 0.344 204 c C -0.264 173.566 174.090 -0.434 0.000 1.273 204 c CA -0.781 55.050 56.329 -0.831 0.000 1.879 204 c CB 0.110 41.827 42.510 -1.321 0.000 2.376 204 c HN 0.698 nan 8.230 nan 0.000 0.534 205 N N 3.348 121.811 118.700 -0.394 0.000 2.501 205 N HA 0.411 5.153 4.740 0.003 0.000 0.245 205 N C -0.923 174.449 175.510 -0.230 0.000 0.974 205 N CA -0.218 52.694 53.050 -0.230 0.000 0.941 205 N CB 1.845 40.243 38.487 -0.148 0.000 1.122 205 N HN 0.646 nan 8.380 nan 0.000 0.507 206 V N 2.439 122.235 119.914 -0.196 0.000 2.435 206 V HA 0.354 4.476 4.120 0.003 0.000 0.290 206 V C 0.140 176.158 176.094 -0.128 0.000 1.030 206 V CA -0.739 61.455 62.300 -0.177 0.000 0.881 206 V CB 1.558 33.271 31.823 -0.184 0.000 0.983 206 V HN 0.589 nan 8.190 nan 0.000 0.445 207 N N 2.413 121.044 118.700 -0.115 0.000 2.346 207 N HA 0.329 5.070 4.740 0.003 0.000 0.289 207 N C -1.367 174.109 175.510 -0.057 0.000 1.027 207 N CA -0.432 52.570 53.050 -0.081 0.000 0.864 207 N CB 1.684 40.126 38.487 -0.075 0.000 1.370 207 N HN 0.903 nan 8.380 nan 0.000 0.481 208 H N 3.234 122.209 119.070 -0.158 0.000 2.866 208 H HA 0.136 4.694 4.556 0.003 0.000 0.287 208 H C 0.545 175.812 175.328 -0.102 0.000 1.106 208 H CA -0.228 55.719 56.048 -0.169 0.000 1.396 208 H CB 1.052 30.693 29.762 -0.202 0.000 1.469 208 H HN 0.612 nan 8.280 nan 0.000 0.500 209 K N 4.097 124.320 120.400 -0.296 0.000 2.057 209 K HA -0.039 4.283 4.320 0.003 0.000 0.207 209 K C -1.057 175.350 176.600 -0.321 0.000 1.049 209 K CA 1.062 57.202 56.287 -0.246 0.000 0.931 209 K CB -0.423 31.978 32.500 -0.165 0.000 0.714 209 K HN 0.409 nan 8.250 nan 0.000 0.440 210 P HA -0.100 nan 4.420 nan 0.000 0.221 210 P C 0.736 177.895 177.300 -0.234 0.000 1.145 210 P CA 1.347 64.239 63.100 -0.347 0.000 0.795 210 P CB 0.090 31.580 31.700 -0.349 0.000 0.775 211 S N -2.574 112.963 115.700 -0.273 0.000 2.554 211 S HA 0.150 4.622 4.470 0.003 0.000 0.226 211 S C 0.765 175.354 174.600 -0.019 0.000 0.980 211 S CA -0.163 58.028 58.200 -0.016 0.000 0.939 211 S CB -1.158 62.165 63.200 0.205 0.000 0.832 211 S HN -0.004 nan 8.310 nan 0.000 0.486 212 N N 1.296 119.949 118.700 -0.077 0.000 2.714 212 N HA -0.151 4.590 4.740 0.003 0.000 0.252 212 N C -1.165 174.330 175.510 -0.024 0.000 1.014 212 N CA 1.152 54.170 53.050 -0.053 0.000 0.735 212 N CB -1.649 36.816 38.487 -0.036 0.000 0.924 212 N HN 0.518 nan 8.380 nan 0.000 0.540 213 T N 1.198 115.747 114.554 -0.008 0.000 2.749 213 T HA 0.320 4.672 4.350 0.003 0.000 0.287 213 T C 0.097 174.784 174.700 -0.021 0.000 0.970 213 T CA -0.502 61.603 62.100 0.008 0.000 0.980 213 T CB 1.439 70.339 68.868 0.054 0.000 0.924 213 T HN 0.248 nan 8.240 nan 0.000 0.456 214 K N 3.339 123.719 120.400 -0.035 0.000 2.579 214 K HA 0.597 4.919 4.320 0.003 0.000 0.250 214 K C -1.574 174.993 176.600 -0.056 0.000 0.952 214 K CA -0.559 55.698 56.287 -0.050 0.000 0.857 214 K CB 1.048 33.520 32.500 -0.046 0.000 1.123 214 K HN 0.360 nan 8.250 nan 0.000 0.433 215 V N 3.639 123.507 119.914 -0.076 0.000 2.540 215 V HA 0.344 4.466 4.120 0.003 0.000 0.302 215 V C -0.929 175.108 176.094 -0.096 0.000 1.035 215 V CA -0.895 61.356 62.300 -0.082 0.000 0.873 215 V CB 1.900 33.663 31.823 -0.100 0.000 0.992 215 V HN 0.767 nan 8.190 nan 0.000 0.428 216 D N 3.862 124.217 120.400 -0.075 0.000 2.381 216 D HA 0.438 5.079 4.640 0.003 0.000 0.235 216 D C -0.453 175.811 176.300 -0.060 0.000 1.068 216 D CA -0.511 53.443 54.000 -0.077 0.000 0.832 216 D CB 2.397 43.166 40.800 -0.052 0.000 1.101 216 D HN 0.364 nan 8.370 nan 0.000 0.515 217 K N 1.798 122.153 120.400 -0.075 0.000 2.450 217 K HA 0.207 4.528 4.320 0.003 0.000 0.257 217 K C -0.631 175.980 176.600 0.018 0.000 0.953 217 K CA -0.766 55.502 56.287 -0.033 0.000 0.844 217 K CB 1.282 33.751 32.500 -0.051 0.000 1.103 217 K HN 0.056 nan 8.250 nan 0.000 0.429 218 K N 3.689 124.121 120.400 0.053 0.000 2.349 218 K HA 0.194 4.516 4.320 0.003 0.000 0.289 218 K C -0.939 175.744 176.600 0.139 0.000 1.064 218 K CA -0.484 55.865 56.287 0.103 0.000 0.947 218 K CB 0.509 33.057 32.500 0.081 0.000 1.007 218 K HN 0.364 nan 8.250 nan 0.000 0.478 219 V N 4.604 124.647 119.914 0.216 0.000 2.383 219 V HA 0.236 4.357 4.120 0.003 0.000 0.275 219 V C -0.076 176.138 176.094 0.201 0.000 1.036 219 V CA -0.495 61.938 62.300 0.221 0.000 0.889 219 V CB 1.012 33.017 31.823 0.304 0.000 0.985 219 V HN 0.816 nan 8.190 nan 0.000 0.459 220 E N 5.121 125.407 120.200 0.144 0.000 2.238 220 E HA 0.537 4.888 4.350 0.003 0.000 0.267 220 E C -2.366 174.289 176.600 0.091 0.000 0.887 220 E CA -1.890 54.583 56.400 0.120 0.000 0.769 220 E CB 2.069 31.827 29.700 0.096 0.000 1.187 220 E HN 0.506 nan 8.360 nan 0.000 0.416 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.134 63.100 0.057 0.000 0.800 221 P CB 0.000 31.733 31.700 0.056 0.000 0.726