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 3sic_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 Q N 1.042 120.800 119.800 -0.071 0.000 2.293 2 Q HA 0.679 5.019 4.340 0.000 0.000 0.261 2 Q C -0.010 175.947 176.000 -0.073 0.000 0.960 2 Q CA -0.044 55.709 55.803 -0.084 0.000 0.882 2 Q CB 1.313 30.017 28.738 -0.056 0.000 1.275 2 Q HN 1.328 nan 8.270 nan 0.000 0.445 3 S N 1.839 117.484 115.700 -0.092 0.000 2.681 3 S HA 0.659 5.129 4.470 0.000 0.000 0.299 3 S C -0.696 173.884 174.600 -0.034 0.000 1.113 3 S CA -0.755 57.412 58.200 -0.055 0.000 1.013 3 S CB 1.702 64.867 63.200 -0.059 0.000 1.076 3 S HN 0.426 nan 8.310 nan 0.000 0.534 4 V N 3.075 122.987 119.914 -0.003 0.000 2.313 4 V HA 0.393 4.513 4.120 0.000 0.000 0.278 4 V C -2.285 173.831 176.094 0.036 0.000 1.017 4 V CA -1.656 60.654 62.300 0.016 0.000 0.823 4 V CB 0.382 32.224 31.823 0.032 0.000 1.010 4 V HN 0.820 nan 8.190 nan 0.000 0.443 5 P HA -0.058 nan 4.420 nan 0.000 0.266 5 P C 0.531 177.873 177.300 0.069 0.000 1.186 5 P CA 0.118 63.242 63.100 0.041 0.000 0.767 5 P CB 0.279 31.967 31.700 -0.021 0.000 0.820 6 Y N 1.296 121.637 120.300 0.068 0.000 2.274 6 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 6 Y C 2.126 178.076 175.900 0.084 0.000 1.145 6 Y CA 1.590 59.727 58.100 0.062 0.000 1.203 6 Y CB -1.444 37.047 38.460 0.052 0.000 0.984 6 Y HN 0.369 nan 8.280 nan 0.000 0.533 7 G N 1.082 109.488 108.800 -0.656 0.000 2.440 7 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 7 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 7 G C 1.652 176.570 174.900 0.030 0.000 1.154 7 G CA 1.674 46.534 45.100 -0.401 0.000 0.767 7 G HN 0.402 nan 8.290 nan 0.000 0.552 8 V N 0.981 120.937 119.914 0.069 0.000 2.332 8 V HA -0.201 3.919 4.120 0.000 0.000 0.248 8 V C 3.104 179.226 176.094 0.046 0.000 1.055 8 V CA 2.309 64.652 62.300 0.072 0.000 1.038 8 V CB -0.500 31.346 31.823 0.038 0.000 0.651 8 V HN 0.368 nan 8.190 nan 0.000 0.450 9 S N -1.136 114.594 115.700 0.049 0.000 2.371 9 S HA -0.229 4.241 4.470 0.000 0.000 0.224 9 S C 1.990 176.621 174.600 0.051 0.000 1.029 9 S CA 1.450 59.677 58.200 0.046 0.000 0.978 9 S CB -0.271 62.973 63.200 0.073 0.000 0.833 9 S HN 0.661 nan 8.310 nan 0.000 0.466 10 Q N 0.990 120.837 119.800 0.079 0.000 2.152 10 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 10 Q C 1.809 177.833 176.000 0.040 0.000 0.985 10 Q CA 1.609 57.460 55.803 0.079 0.000 0.863 10 Q CB -0.300 28.503 28.738 0.108 0.000 0.904 10 Q HN 0.800 nan 8.270 nan 0.000 0.422 11 I N -3.539 117.050 120.570 0.031 0.000 3.793 11 I HA 0.118 4.288 4.170 0.000 0.000 0.315 11 I C -0.397 175.731 176.117 0.017 0.000 1.275 11 I CA -0.066 61.251 61.300 0.028 0.000 1.214 11 I CB 0.330 38.360 38.000 0.049 0.000 1.018 11 I HN -0.010 nan 8.210 nan 0.000 0.439 12 K N 0.278 120.679 120.400 0.002 0.000 3.291 12 K HA -0.228 4.092 4.320 0.000 0.000 0.290 12 K C 1.184 177.739 176.600 -0.075 0.000 1.235 12 K CA 0.776 57.049 56.287 -0.023 0.000 0.848 12 K CB -2.121 30.374 32.500 -0.008 0.000 1.295 12 K HN 0.634 nan 8.250 nan 0.000 0.497 13 A N 0.723 123.478 122.820 -0.107 0.000 1.883 13 A HA -0.097 4.223 4.320 0.000 0.000 0.217 13 A C -0.490 176.733 177.584 -0.601 0.000 1.186 13 A CA 1.605 53.474 52.037 -0.280 0.000 0.624 13 A CB -0.851 18.041 19.000 -0.180 0.000 0.822 13 A HN 0.283 nan 8.150 nan 0.000 0.444 14 P HA -0.154 nan 4.420 nan 0.000 0.217 14 P C 1.666 178.857 177.300 -0.183 0.000 1.148 14 P CA 1.794 64.705 63.100 -0.315 0.000 0.828 14 P CB -0.090 31.558 31.700 -0.088 0.000 0.783 15 A N -1.076 121.668 122.820 -0.127 0.000 1.908 15 A HA -0.189 4.131 4.320 0.000 0.000 0.218 15 A C 2.033 179.603 177.584 -0.024 0.000 1.181 15 A CA 1.545 53.552 52.037 -0.051 0.000 0.627 15 A CB -1.531 17.456 19.000 -0.023 0.000 0.818 15 A HN 0.085 nan 8.150 nan 0.000 0.445 16 L N -0.613 120.584 121.223 -0.043 0.000 2.023 16 L HA -0.097 4.243 4.340 0.000 0.000 0.205 16 L C 2.361 179.296 176.870 0.108 0.000 1.073 16 L CA 2.271 57.165 54.840 0.090 0.000 0.745 16 L CB -1.311 40.803 42.059 0.090 0.000 0.900 16 L HN 0.601 nan 8.230 nan 0.000 0.435 17 H N -1.331 117.760 119.070 0.035 0.000 2.357 17 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 17 H C 2.279 177.570 175.328 -0.063 0.000 1.108 17 H CA 1.272 57.310 56.048 -0.017 0.000 1.273 17 H CB -0.226 29.527 29.762 -0.015 0.000 1.367 17 H HN 0.450 nan 8.280 nan 0.000 0.498 18 S N 0.918 116.653 115.700 0.058 0.000 2.423 18 S HA -0.166 4.304 4.470 0.000 0.000 0.231 18 S C 1.649 176.209 174.600 -0.068 0.000 1.014 18 S CA 0.955 59.153 58.200 -0.003 0.000 0.965 18 S CB -0.099 63.099 63.200 -0.004 0.000 0.785 18 S HN 0.533 nan 8.310 nan 0.000 0.495 19 Q N 0.866 120.601 119.800 -0.109 0.000 2.322 19 Q HA 0.374 4.714 4.340 0.000 0.000 0.203 19 Q C 1.096 176.755 176.000 -0.568 0.000 0.923 19 Q CA 0.184 55.843 55.803 -0.239 0.000 0.949 19 Q CB 0.041 28.709 28.738 -0.117 0.000 1.039 19 Q HN 0.738 nan 8.270 nan 0.000 0.496 20 G N 0.574 109.126 108.800 -0.413 0.000 2.143 20 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 20 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 20 G C -0.612 174.002 174.900 -0.476 0.000 0.981 20 G CA -0.340 44.508 45.100 -0.420 0.000 0.665 20 G HN 0.322 nan 8.290 nan 0.000 0.528 21 Y N 1.254 121.557 120.300 0.005 0.000 2.434 21 Y HA 0.528 5.078 4.550 -0.000 0.000 0.341 21 Y C 1.483 177.429 175.900 0.075 0.000 0.965 21 Y CA -0.347 57.752 58.100 -0.002 0.000 1.205 21 Y CB 1.376 39.812 38.460 -0.041 0.000 1.121 21 Y HN 0.240 nan 8.280 nan 0.000 0.507 22 T N -2.394 112.248 114.554 0.146 0.000 3.043 22 T HA 0.402 4.752 4.350 0.000 0.000 0.272 22 T C 1.311 176.033 174.700 0.037 0.000 0.990 22 T CA 0.200 62.332 62.100 0.054 0.000 0.897 22 T CB 0.323 69.137 68.868 -0.089 0.000 1.111 22 T HN 0.873 nan 8.240 nan 0.000 0.529 23 G N 1.189 110.029 108.800 0.067 0.000 2.163 23 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 23 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 23 G C 0.105 175.024 174.900 0.031 0.000 0.991 23 G CA -0.021 45.105 45.100 0.044 0.000 0.653 23 G HN 0.752 nan 8.290 nan 0.000 0.518 24 S N 0.772 116.489 115.700 0.027 0.000 2.549 24 S HA 0.403 4.873 4.470 0.000 0.000 0.286 24 S C 1.539 176.155 174.600 0.026 0.000 1.314 24 S CA 0.913 59.123 58.200 0.017 0.000 1.062 24 S CB 0.118 63.322 63.200 0.007 0.000 0.865 24 S HN 0.804 nan 8.310 nan 0.000 0.498 25 N N 0.514 119.232 118.700 0.030 0.000 2.863 25 N HA -0.156 4.584 4.740 0.000 0.000 0.245 25 N C -0.561 174.981 175.510 0.054 0.000 1.001 25 N CA 0.942 54.016 53.050 0.041 0.000 0.901 25 N CB -1.675 36.830 38.487 0.031 0.000 1.124 25 N HN 0.337 nan 8.380 nan 0.000 0.582 26 V N 1.674 121.623 119.914 0.057 0.000 2.465 26 V HA 0.181 4.301 4.120 0.000 0.000 0.279 26 V C 0.751 176.910 176.094 0.108 0.000 1.045 26 V CA -0.475 61.865 62.300 0.067 0.000 0.938 26 V CB 1.791 33.645 31.823 0.053 0.000 0.986 26 V HN -0.016 nan 8.190 nan 0.000 0.467 27 K N 4.234 124.703 120.400 0.115 0.000 2.262 27 K HA 0.565 4.885 4.320 0.000 0.000 0.282 27 K C -1.076 175.618 176.600 0.156 0.000 1.066 27 K CA -0.426 55.971 56.287 0.183 0.000 0.901 27 K CB 1.664 34.195 32.500 0.050 0.000 1.089 27 K HN 0.421 nan 8.250 nan 0.000 0.476 28 V N 2.151 122.212 119.914 0.246 0.000 2.495 28 V HA 0.412 4.532 4.120 0.000 0.000 0.298 28 V C -0.184 176.076 176.094 0.277 0.000 1.031 28 V CA -1.001 61.413 62.300 0.189 0.000 0.871 28 V CB 1.572 33.472 31.823 0.129 0.000 0.988 28 V HN 0.847 nan 8.190 nan 0.000 0.432 29 A N 4.598 127.552 122.820 0.224 0.000 2.260 29 A HA 0.709 5.029 4.320 0.000 0.000 0.314 29 A C -0.458 177.228 177.584 0.170 0.000 1.257 29 A CA -0.430 51.762 52.037 0.259 0.000 0.871 29 A CB 0.929 20.093 19.000 0.272 0.000 1.166 29 A HN 0.673 nan 8.150 nan 0.000 0.522 30 V N 5.369 125.370 119.914 0.145 0.000 2.339 30 V HA 0.156 4.276 4.120 0.000 0.000 0.261 30 V C 0.105 176.255 176.094 0.094 0.000 1.058 30 V CA 0.034 62.393 62.300 0.098 0.000 0.897 30 V CB 0.351 32.212 31.823 0.063 0.000 1.052 30 V HN 0.726 nan 8.190 nan 0.000 0.480 31 I N 5.690 126.319 120.570 0.098 0.000 2.363 31 I HA 0.369 4.539 4.170 0.000 0.000 0.292 31 I C 0.339 176.517 176.117 0.101 0.000 1.075 31 I CA 0.646 62.000 61.300 0.089 0.000 1.333 31 I CB 0.433 38.490 38.000 0.095 0.000 1.415 31 I HN 0.689 nan 8.210 nan 0.000 0.502 32 D N 2.598 123.055 120.400 0.096 0.000 4.461 32 D HA 0.011 4.651 4.640 0.000 0.000 0.353 32 D C 0.406 176.777 176.300 0.119 0.000 1.668 32 D CA 0.002 54.083 54.000 0.136 0.000 0.985 32 D CB 0.693 41.593 40.800 0.166 0.000 1.496 32 D HN 0.320 nan 8.370 nan 0.000 0.647 33 S N 0.048 115.838 115.700 0.150 0.000 2.605 33 S HA 0.522 4.992 4.470 0.000 0.000 0.217 33 S C 0.894 175.543 174.600 0.082 0.000 0.958 33 S CA 1.094 59.362 58.200 0.115 0.000 0.919 33 S CB 0.262 63.545 63.200 0.137 0.000 0.780 33 S HN 1.006 nan 8.310 nan 0.000 0.507 34 G N 0.337 109.181 108.800 0.074 0.000 2.479 34 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 34 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 34 G C -1.295 173.646 174.900 0.070 0.000 1.295 34 G CA -0.681 44.460 45.100 0.069 0.000 0.922 34 G HN 0.466 nan 8.290 nan 0.000 0.582 35 I N 0.100 120.715 120.570 0.073 0.000 2.686 35 I HA 0.315 4.485 4.170 0.000 0.000 0.295 35 I C -0.958 175.154 176.117 -0.009 0.000 1.114 35 I CA -0.816 60.487 61.300 0.005 0.000 1.038 35 I CB 2.267 40.234 38.000 -0.055 0.000 1.238 35 I HN 0.550 nan 8.210 nan 0.000 0.420 36 D N 3.486 123.875 120.400 -0.019 0.000 2.383 36 D HA 0.051 4.691 4.640 0.000 0.000 0.245 36 D C 1.262 177.508 176.300 -0.091 0.000 1.263 36 D CA 0.040 54.031 54.000 -0.015 0.000 0.936 36 D CB 0.879 41.693 40.800 0.022 0.000 1.053 36 D HN 0.561 nan 8.370 nan 0.000 0.507 37 S N 1.601 117.176 115.700 -0.207 0.000 2.493 37 S HA -0.214 4.256 4.470 0.000 0.000 0.243 37 S C 1.745 176.248 174.600 -0.162 0.000 0.991 37 S CA 0.985 58.971 58.200 -0.357 0.000 0.957 37 S CB -0.332 62.413 63.200 -0.759 0.000 0.756 37 S HN 0.397 nan 8.310 nan 0.000 0.521 38 S N 0.186 115.842 115.700 -0.073 0.000 2.558 38 S HA 0.050 4.520 4.470 0.000 0.000 0.217 38 S C 0.686 175.258 174.600 -0.046 0.000 0.975 38 S CA -0.512 57.657 58.200 -0.052 0.000 0.912 38 S CB -0.714 62.463 63.200 -0.039 0.000 0.776 38 S HN 0.637 nan 8.310 nan 0.000 0.526 39 H N 3.232 122.233 119.070 -0.116 0.000 2.928 39 H HA 0.188 4.744 4.556 -0.000 0.000 0.338 39 H C -1.816 173.453 175.328 -0.098 0.000 1.047 39 H CA -1.045 54.930 56.048 -0.122 0.000 1.435 39 H CB 1.287 30.953 29.762 -0.160 0.000 1.428 39 H HN 0.099 nan 8.280 nan 0.000 0.590 40 P HA -0.103 nan 4.420 nan 0.000 0.218 40 P C 0.761 178.149 177.300 0.147 0.000 1.149 40 P CA 1.199 64.370 63.100 0.117 0.000 0.817 40 P CB 0.379 32.134 31.700 0.091 0.000 0.785 41 D N -1.620 118.925 120.400 0.242 0.000 2.339 41 D HA 0.135 4.775 4.640 0.000 0.000 0.217 41 D C 0.148 176.409 176.300 -0.065 0.000 1.050 41 D CA 0.215 54.258 54.000 0.072 0.000 0.856 41 D CB -0.046 40.831 40.800 0.128 0.000 0.922 41 D HN 0.083 nan 8.370 nan 0.000 0.518 42 L N 0.079 121.258 121.223 -0.074 0.000 2.341 42 L HA 0.494 4.834 4.340 0.000 0.000 0.267 42 L C -0.282 176.521 176.870 -0.112 0.000 1.009 42 L CA -1.067 53.697 54.840 -0.127 0.000 0.819 42 L CB 2.292 44.243 42.059 -0.179 0.000 1.323 42 L HN -0.342 nan 8.230 nan 0.000 0.425 43 K N 1.665 121.982 120.400 -0.138 0.000 2.621 43 K HA 0.476 4.796 4.320 0.000 0.000 0.233 43 K C -1.678 174.797 176.600 -0.208 0.000 0.972 43 K CA -0.414 55.782 56.287 -0.152 0.000 0.988 43 K CB 1.479 33.911 32.500 -0.113 0.000 1.187 43 K HN 0.313 nan 8.250 nan 0.000 0.471 44 V N 4.343 124.080 119.914 -0.294 0.000 2.461 44 V HA 0.263 4.383 4.120 0.000 0.000 0.275 44 V C 1.184 177.061 176.094 -0.362 0.000 1.047 44 V CA 0.163 62.232 62.300 -0.386 0.000 0.955 44 V CB 0.916 32.359 31.823 -0.633 0.000 0.988 44 V HN 0.990 nan 8.190 nan 0.000 0.471 45 A N 4.047 126.621 122.820 -0.410 0.000 1.898 45 A HA 0.543 4.863 4.320 0.000 0.000 0.214 45 A C 1.149 178.631 177.584 -0.170 0.000 1.183 45 A CA 1.281 53.091 52.037 -0.378 0.000 0.622 45 A CB -0.183 18.410 19.000 -0.678 0.000 0.824 45 A HN 1.220 nan 8.150 nan 0.000 0.444 46 G N -4.068 104.654 108.800 -0.130 0.000 2.341 46 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 46 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 46 G C -0.321 174.847 174.900 0.448 0.000 1.274 46 G CA 0.079 45.391 45.100 0.354 0.000 0.853 46 G HN 1.663 nan 8.290 nan 0.000 0.493 47 G N -2.066 106.949 108.800 0.359 0.000 2.343 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.289 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.289 47 G C -0.935 173.754 174.900 -0.352 0.000 1.295 47 G CA 0.961 46.053 45.100 -0.014 0.000 0.869 47 G HN 2.454 nan 8.290 nan 0.000 0.522 48 A N -1.223 121.223 122.820 -0.623 0.000 2.608 48 A HA 0.926 5.246 4.320 0.000 0.000 0.292 48 A C -0.616 176.703 177.584 -0.443 0.000 1.066 48 A CA 0.481 52.188 52.037 -0.551 0.000 0.676 48 A CB 1.311 19.870 19.000 -0.734 0.000 1.277 48 A HN 2.062 nan 8.150 nan 0.000 0.413 49 S N 0.478 115.987 115.700 -0.319 0.000 2.454 49 S HA 0.572 5.042 4.470 0.000 0.000 0.306 49 S C 0.371 174.818 174.600 -0.255 0.000 1.100 49 S CA -0.605 57.440 58.200 -0.258 0.000 1.087 49 S CB 0.470 63.535 63.200 -0.225 0.000 1.019 49 S HN 0.527 nan 8.310 nan 0.000 0.480 50 M N 3.844 123.289 119.600 -0.258 0.000 2.383 50 M HA 0.256 4.736 4.480 0.000 0.000 0.247 50 M C -0.288 175.663 176.300 -0.583 0.000 1.117 50 M CA 0.219 55.358 55.300 -0.270 0.000 0.995 50 M CB -0.172 32.360 32.600 -0.114 0.000 1.480 50 M HN 0.278 nan 8.290 nan 0.000 0.485 51 V N 3.062 122.616 119.914 -0.600 0.000 2.368 51 V HA 0.148 4.268 4.120 0.000 0.000 0.266 51 V C -1.476 174.244 176.094 -0.623 0.000 1.045 51 V CA -0.915 60.821 62.300 -0.939 0.000 0.899 51 V CB 0.920 32.374 31.823 -0.615 0.000 1.006 51 V HN 0.114 nan 8.190 nan 0.000 0.470 52 P HA -0.148 nan 4.420 nan 0.000 0.216 52 P C 1.480 178.658 177.300 -0.203 0.000 1.153 52 P CA 1.609 64.528 63.100 -0.300 0.000 0.858 52 P CB 0.187 31.785 31.700 -0.170 0.000 0.789 53 S N -2.395 113.189 115.700 -0.193 0.000 2.556 53 S HA 0.129 4.599 4.470 0.000 0.000 0.216 53 S C 0.395 174.935 174.600 -0.100 0.000 0.970 53 S CA -0.181 57.960 58.200 -0.098 0.000 0.912 53 S CB -0.542 62.637 63.200 -0.036 0.000 0.790 53 S HN 0.119 nan 8.310 nan 0.000 0.504 54 E N 1.561 121.672 120.200 -0.148 0.000 2.460 54 E HA 0.201 4.551 4.350 0.000 0.000 0.249 54 E C -0.350 176.161 176.600 -0.148 0.000 0.962 54 E CA -0.181 56.148 56.400 -0.118 0.000 0.787 54 E CB 1.431 31.072 29.700 -0.098 0.000 1.341 54 E HN 0.439 nan 8.360 nan 0.000 0.407 55 T N -0.848 113.628 114.554 -0.130 0.000 3.105 55 T HA 0.091 4.441 4.350 0.000 0.000 0.253 55 T C 0.422 175.029 174.700 -0.155 0.000 1.047 55 T CA -0.395 61.615 62.100 -0.149 0.000 0.944 55 T CB -0.045 68.747 68.868 -0.127 0.000 1.016 55 T HN 0.057 nan 8.240 nan 0.000 0.544 56 N N 2.745 121.364 118.700 -0.136 0.000 2.501 56 N HA 0.340 5.080 4.740 0.000 0.000 0.245 56 N C -1.752 173.684 175.510 -0.123 0.000 0.974 56 N CA -2.561 50.397 53.050 -0.154 0.000 0.941 56 N CB 2.183 40.610 38.487 -0.100 0.000 1.122 56 N HN -0.011 nan 8.380 nan 0.000 0.507 57 P HA -0.065 nan 4.420 nan 0.000 0.220 57 P C 0.624 178.053 177.300 0.215 0.000 1.148 57 P CA 0.957 64.014 63.100 -0.071 0.000 0.803 57 P CB 0.051 31.638 31.700 -0.189 0.000 0.782 58 F N -0.157 119.759 119.950 -0.058 0.000 2.769 58 F HA 0.229 4.756 4.527 -0.000 0.000 0.304 58 F C 1.264 177.046 175.800 -0.030 0.000 1.158 58 F CA -0.451 57.524 58.000 -0.042 0.000 1.398 58 F CB -1.107 37.870 39.000 -0.038 0.000 1.094 58 F HN 0.061 nan 8.300 nan 0.000 0.553 59 Q N 1.179 121.070 119.800 0.153 0.000 2.381 59 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 59 Q C -1.422 174.614 176.000 0.060 0.000 1.030 59 Q CA -0.494 55.356 55.803 0.080 0.000 0.772 59 Q CB 1.035 29.799 28.738 0.043 0.000 1.232 59 Q HN 0.025 nan 8.270 nan 0.000 0.476 60 D N 3.245 123.681 120.400 0.059 0.000 2.443 60 D HA 0.162 4.802 4.640 0.000 0.000 0.221 60 D C -0.046 176.288 176.300 0.057 0.000 1.097 60 D CA -0.316 53.721 54.000 0.062 0.000 0.865 60 D CB 0.763 41.604 40.800 0.068 0.000 1.034 60 D HN 0.523 nan 8.370 nan 0.000 0.511 61 N N 3.007 121.737 118.700 0.050 0.000 2.461 61 N HA -0.083 4.657 4.740 0.000 0.000 0.188 61 N C 0.868 176.411 175.510 0.055 0.000 1.134 61 N CA 0.151 53.227 53.050 0.044 0.000 0.878 61 N CB 0.240 38.746 38.487 0.032 0.000 0.972 61 N HN 0.519 nan 8.380 nan 0.000 0.456 62 N N 0.242 118.987 118.700 0.075 0.000 2.397 62 N HA -0.092 4.648 4.740 0.000 0.000 0.190 62 N C 0.635 176.225 175.510 0.133 0.000 1.099 62 N CA 1.205 54.308 53.050 0.088 0.000 0.876 62 N CB 0.538 39.073 38.487 0.080 0.000 1.143 62 N HN 0.084 nan 8.380 nan 0.000 0.468 63 S N -1.083 114.707 115.700 0.150 0.000 1.860 63 S HA -0.266 4.204 4.470 0.000 0.000 0.241 63 S C 1.255 176.016 174.600 0.268 0.000 1.007 63 S CA 1.207 59.518 58.200 0.186 0.000 1.412 63 S CB -2.379 60.944 63.200 0.205 0.000 1.757 63 S HN 0.630 nan 8.310 nan 0.000 0.547 64 H N 1.962 121.141 119.070 0.181 0.000 2.251 64 H HA -0.085 4.471 4.556 0.000 0.000 0.294 64 H C 2.398 177.836 175.328 0.183 0.000 1.078 64 H CA 2.784 58.950 56.048 0.196 0.000 1.246 64 H CB -1.090 28.717 29.762 0.075 0.000 1.358 64 H HN 0.693 nan 8.280 nan 0.000 0.488 65 G N -0.624 108.282 108.800 0.176 0.000 2.469 65 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 65 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 65 G C 1.763 176.679 174.900 0.026 0.000 1.150 65 G CA 1.557 46.710 45.100 0.088 0.000 0.763 65 G HN 0.480 nan 8.290 nan 0.000 0.561 66 T N -0.364 114.219 114.554 0.048 0.000 2.821 66 T HA -0.101 4.249 4.350 0.000 0.000 0.267 66 T C 2.013 176.680 174.700 -0.056 0.000 1.046 66 T CA 1.188 63.279 62.100 -0.015 0.000 1.139 66 T CB -0.343 68.523 68.868 -0.003 0.000 0.871 66 T HN 0.438 nan 8.240 nan 0.000 0.454 67 H N 0.911 119.914 119.070 -0.111 0.000 2.357 67 H HA -0.012 4.544 4.556 0.000 0.000 0.301 67 H C 2.179 177.413 175.328 -0.156 0.000 1.082 67 H CA 1.261 57.212 56.048 -0.163 0.000 1.342 67 H CB -0.272 29.394 29.762 -0.160 0.000 1.389 67 H HN 0.173 nan 8.280 nan 0.000 0.511 68 V N 1.343 121.244 119.914 -0.022 0.000 2.343 68 V HA -0.244 3.876 4.120 0.000 0.000 0.247 68 V C 3.060 179.094 176.094 -0.100 0.000 1.051 68 V CA 1.514 63.777 62.300 -0.063 0.000 1.036 68 V CB -1.202 30.565 31.823 -0.093 0.000 0.654 68 V HN 0.550 nan 8.190 nan 0.000 0.451 69 A N 0.589 123.348 122.820 -0.101 0.000 1.933 69 A HA -0.092 4.228 4.320 0.000 0.000 0.218 69 A C 2.391 179.881 177.584 -0.157 0.000 1.175 69 A CA 1.922 53.895 52.037 -0.107 0.000 0.628 69 A CB -1.087 17.851 19.000 -0.103 0.000 0.814 69 A HN 0.537 nan 8.150 nan 0.000 0.444 70 G N -1.509 107.159 108.800 -0.220 0.000 2.421 70 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 70 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 70 G C 1.492 176.245 174.900 -0.246 0.000 1.143 70 G CA 1.485 46.429 45.100 -0.259 0.000 0.784 70 G HN 0.429 nan 8.290 nan 0.000 0.541 71 T N 0.865 115.255 114.554 -0.274 0.000 2.904 71 T HA -0.053 4.297 4.350 0.000 0.000 0.267 71 T C 2.577 177.129 174.700 -0.248 0.000 1.059 71 T CA 1.078 62.993 62.100 -0.308 0.000 1.137 71 T CB -0.042 68.611 68.868 -0.358 0.000 0.879 71 T HN 0.093 nan 8.240 nan 0.000 0.467 72 V N 0.976 120.790 119.914 -0.166 0.000 2.255 72 V HA 0.107 4.227 4.120 0.000 0.000 0.243 72 V C 1.965 178.008 176.094 -0.085 0.000 1.038 72 V CA 1.604 63.846 62.300 -0.097 0.000 1.008 72 V CB -0.564 31.228 31.823 -0.051 0.000 0.645 72 V HN 0.507 nan 8.190 nan 0.000 0.449 73 A N -0.906 121.853 122.820 -0.102 0.000 2.573 73 A HA 0.727 5.047 4.320 0.000 0.000 0.269 73 A C 0.586 178.099 177.584 -0.119 0.000 0.901 73 A CA 0.266 52.244 52.037 -0.098 0.000 1.066 73 A CB -0.281 18.671 19.000 -0.080 0.000 1.221 73 A HN 0.533 nan 8.150 nan 0.000 0.483 74 A N 0.629 123.368 122.820 -0.136 0.000 2.587 74 A HA 0.392 4.712 4.320 0.000 0.000 0.235 74 A C 0.593 178.115 177.584 -0.103 0.000 1.044 74 A CA 0.308 52.266 52.037 -0.131 0.000 0.754 74 A CB -0.227 18.703 19.000 -0.116 0.000 0.968 74 A HN 0.665 nan 8.150 nan 0.000 0.509 75 L N 1.336 122.507 121.223 -0.087 0.000 2.482 75 L HA 0.009 4.349 4.340 0.000 0.000 0.273 75 L C 0.844 177.669 176.870 -0.074 0.000 1.228 75 L CA -0.069 54.724 54.840 -0.078 0.000 0.827 75 L CB 0.119 42.144 42.059 -0.057 0.000 1.099 75 L HN 0.873 nan 8.230 nan 0.000 0.494 76 N N 1.908 120.556 118.700 -0.087 0.000 2.589 76 N HA 0.203 4.943 4.740 0.000 0.000 0.232 76 N C -0.812 174.662 175.510 -0.061 0.000 1.015 76 N CA -0.419 52.579 53.050 -0.087 0.000 0.931 76 N CB 0.208 38.617 38.487 -0.130 0.000 1.150 76 N HN 0.689 nan 8.380 nan 0.000 0.512 77 N N 0.113 118.785 118.700 -0.046 0.000 3.621 77 N HA 0.305 5.045 4.740 0.000 0.000 0.345 77 N C -0.912 174.579 175.510 -0.032 0.000 1.646 77 N CA -0.600 52.429 53.050 -0.034 0.000 0.731 77 N CB 0.071 38.541 38.487 -0.027 0.000 2.435 77 N HN 0.030 nan 8.380 nan 0.000 0.613 78 S N -0.554 115.131 115.700 -0.026 0.000 2.651 78 S HA 0.450 4.920 4.470 0.000 0.000 0.246 78 S C 0.231 174.811 174.600 -0.034 0.000 1.039 78 S CA -0.571 57.612 58.200 -0.029 0.000 1.013 78 S CB -1.068 62.118 63.200 -0.024 0.000 0.861 78 S HN 0.562 nan 8.310 nan 0.000 0.485 79 I N -3.613 116.936 120.570 -0.034 0.000 2.994 79 I HA 0.892 5.062 4.170 0.000 0.000 0.306 79 I C 0.458 176.529 176.117 -0.078 0.000 1.195 79 I CA -0.748 60.524 61.300 -0.046 0.000 1.001 79 I CB 1.247 39.250 38.000 0.005 0.000 1.244 79 I HN 0.241 nan 8.210 nan 0.000 0.437 80 G N 2.614 111.284 108.800 -0.216 0.000 2.550 80 G HA2 -0.109 3.851 3.960 0.000 0.000 0.277 80 G HA3 -0.109 3.851 3.960 0.000 0.000 0.277 80 G C -0.049 174.679 174.900 -0.287 0.000 1.190 80 G CA 0.719 45.562 45.100 -0.427 0.000 0.971 80 G HN 1.850 nan 8.290 nan 0.000 0.559 81 V N -2.345 117.500 119.914 -0.115 0.000 3.285 81 V HA 0.945 5.065 4.120 0.000 0.000 0.302 81 V C -0.008 176.055 176.094 -0.051 0.000 1.247 81 V CA -0.114 62.142 62.300 -0.075 0.000 1.035 81 V CB 1.633 33.434 31.823 -0.036 0.000 1.223 81 V HN 2.015 nan 8.190 nan 0.000 0.475 82 L N 0.731 121.924 121.223 -0.050 0.000 2.476 82 L HA 0.893 5.233 4.340 0.000 0.000 0.269 82 L C 0.149 176.988 176.870 -0.051 0.000 0.965 82 L CA 0.288 55.100 54.840 -0.046 0.000 0.845 82 L CB 1.275 43.326 42.059 -0.014 0.000 1.259 82 L HN 1.115 nan 8.230 nan 0.000 0.403 83 G N 2.662 111.415 108.800 -0.077 0.000 2.599 83 G HA2 0.401 4.361 3.960 0.000 0.000 0.264 83 G HA3 0.401 4.361 3.960 0.000 0.000 0.264 83 G C 0.756 175.649 174.900 -0.011 0.000 1.200 83 G CA -0.166 44.881 45.100 -0.087 0.000 0.896 83 G HN 0.568 nan 8.290 nan 0.000 0.536 84 V N 0.778 120.681 119.914 -0.018 0.000 2.407 84 V HA 0.018 4.138 4.120 0.000 0.000 0.248 84 V C 1.938 178.141 176.094 0.181 0.000 1.055 84 V CA 2.209 64.566 62.300 0.096 0.000 1.049 84 V CB -0.540 31.300 31.823 0.028 0.000 0.662 84 V HN 0.852 nan 8.190 nan 0.000 0.455 85 A N 0.274 123.123 122.820 0.049 0.000 2.978 85 A HA 0.531 4.851 4.320 0.000 0.000 0.341 85 A C -1.337 176.211 177.584 -0.059 0.000 1.105 85 A CA -0.969 51.082 52.037 0.024 0.000 0.819 85 A CB 0.415 19.435 19.000 0.034 0.000 1.080 85 A HN 0.298 nan 8.150 nan 0.000 0.476 86 P HA -0.095 nan 4.420 nan 0.000 0.225 86 P C 0.708 177.939 177.300 -0.115 0.000 1.148 86 P CA 1.246 64.252 63.100 -0.156 0.000 0.779 86 P CB 0.271 31.823 31.700 -0.246 0.000 0.780 87 S N -1.311 114.334 115.700 -0.090 0.000 2.568 87 S HA 0.415 4.885 4.470 0.000 0.000 0.232 87 S C 1.006 175.589 174.600 -0.030 0.000 0.975 87 S CA -0.449 57.715 58.200 -0.060 0.000 0.949 87 S CB 0.058 63.226 63.200 -0.052 0.000 0.829 87 S HN 0.198 nan 8.310 nan 0.000 0.479 88 A N 1.955 124.763 122.820 -0.021 0.000 2.445 88 A HA 0.519 4.839 4.320 0.000 0.000 0.242 88 A C 0.462 178.053 177.584 0.012 0.000 1.075 88 A CA -0.271 51.774 52.037 0.014 0.000 0.777 88 A CB 0.139 19.153 19.000 0.024 0.000 1.013 88 A HN 0.300 nan 8.150 nan 0.000 0.493 89 S N 0.892 116.626 115.700 0.058 0.000 2.505 89 S HA 0.380 4.850 4.470 0.000 0.000 0.276 89 S C -0.347 174.283 174.600 0.049 0.000 1.274 89 S CA -0.237 57.985 58.200 0.037 0.000 1.053 89 S CB 0.465 63.773 63.200 0.180 0.000 0.919 89 S HN 0.590 nan 8.310 nan 0.000 0.490 90 L N 4.307 125.446 121.223 -0.140 0.000 2.307 90 L HA 0.557 4.897 4.340 0.000 0.000 0.284 90 L C -1.629 175.085 176.870 -0.260 0.000 1.023 90 L CA -0.381 54.410 54.840 -0.083 0.000 0.810 90 L CB 0.604 42.599 42.059 -0.108 0.000 1.231 90 L HN 0.583 nan 8.230 nan 0.000 0.423 91 Y N 3.490 123.844 120.300 0.089 0.000 2.364 91 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 91 Y C 0.227 176.175 175.900 0.080 0.000 0.975 91 Y CA -0.831 57.355 58.100 0.143 0.000 1.089 91 Y CB 1.994 40.623 38.460 0.283 0.000 1.192 91 Y HN 0.668 nan 8.280 nan 0.000 0.454 92 A N 3.369 126.296 122.820 0.178 0.000 2.260 92 A HA 0.635 4.955 4.320 0.000 0.000 0.312 92 A C -1.050 176.509 177.584 -0.041 0.000 1.321 92 A CA -0.553 51.545 52.037 0.102 0.000 0.928 92 A CB -0.150 18.960 19.000 0.183 0.000 1.158 92 A HN 0.535 nan 8.150 nan 0.000 0.542 93 V N 4.313 124.187 119.914 -0.066 0.000 2.293 93 V HA 0.248 4.368 4.120 0.000 0.000 0.275 93 V C 0.344 176.375 176.094 -0.103 0.000 1.021 93 V CA -0.551 61.623 62.300 -0.209 0.000 0.815 93 V CB 0.956 32.683 31.823 -0.160 0.000 1.025 93 V HN 0.864 nan 8.190 nan 0.000 0.448 94 K N 4.021 124.338 120.400 -0.139 0.000 2.262 94 K HA 0.460 4.780 4.320 0.000 0.000 0.282 94 K C 0.410 176.968 176.600 -0.069 0.000 1.066 94 K CA -0.204 56.040 56.287 -0.071 0.000 0.901 94 K CB 1.469 33.923 32.500 -0.076 0.000 1.089 94 K HN 0.575 nan 8.250 nan 0.000 0.476 95 V N 2.573 122.498 119.914 0.018 0.000 3.382 95 V HA 0.318 4.438 4.120 0.000 0.000 0.296 95 V C -0.405 175.834 176.094 0.242 0.000 1.529 95 V CA -0.383 61.983 62.300 0.109 0.000 1.048 95 V CB -0.046 31.866 31.823 0.149 0.000 0.878 95 V HN 0.515 nan 8.190 nan 0.000 0.442 96 L N 1.739 123.060 121.223 0.162 0.000 2.346 96 L HA 0.912 5.252 4.340 0.000 0.000 0.274 96 L C 0.815 177.773 176.870 0.145 0.000 1.007 96 L CA -0.315 54.643 54.840 0.196 0.000 0.818 96 L CB 1.625 43.756 42.059 0.120 0.000 1.284 96 L HN 0.219 nan 8.230 nan 0.000 0.424 97 G N 0.342 109.261 108.800 0.197 0.000 2.547 97 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 97 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 97 G C 0.901 175.852 174.900 0.084 0.000 1.211 97 G CA 0.116 45.295 45.100 0.132 0.000 0.950 97 G HN 0.811 nan 8.290 nan 0.000 0.504 98 A N 0.067 122.923 122.820 0.060 0.000 1.948 98 A HA -0.134 4.186 4.320 0.000 0.000 0.220 98 A C 1.848 179.456 177.584 0.040 0.000 1.177 98 A CA 2.375 54.439 52.037 0.045 0.000 0.636 98 A CB -0.514 18.507 19.000 0.035 0.000 0.815 98 A HN 0.667 nan 8.150 nan 0.000 0.449 99 D N -2.507 117.918 120.400 0.041 0.000 2.336 99 D HA 0.312 4.952 4.640 0.000 0.000 0.229 99 D C 1.162 177.467 176.300 0.009 0.000 1.061 99 D CA 0.932 54.945 54.000 0.022 0.000 0.875 99 D CB -0.530 40.282 40.800 0.020 0.000 0.904 99 D HN 0.779 nan 8.370 nan 0.000 0.525 100 G N 0.023 108.837 108.800 0.023 0.000 2.199 100 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 100 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 100 G C 0.404 175.311 174.900 0.011 0.000 0.982 100 G CA 0.395 45.490 45.100 -0.009 0.000 0.632 100 G HN 0.875 nan 8.290 nan 0.000 0.529 101 S N -0.149 115.579 115.700 0.046 0.000 2.562 101 S HA 0.734 5.204 4.470 0.000 0.000 0.275 101 S C 0.257 174.926 174.600 0.114 0.000 1.281 101 S CA 0.396 58.619 58.200 0.038 0.000 1.045 101 S CB 2.173 65.374 63.200 0.002 0.000 0.962 101 S HN 1.787 nan 8.310 nan 0.000 0.503 102 G N 1.367 110.189 108.800 0.037 0.000 2.638 102 G HA2 0.503 4.463 3.960 0.000 0.000 0.302 102 G HA3 0.503 4.463 3.960 0.000 0.000 0.302 102 G C -1.267 173.453 174.900 -0.300 0.000 1.365 102 G CA -0.851 44.267 45.100 0.030 0.000 0.987 102 G HN 0.686 nan 8.290 nan 0.000 0.495 103 Q N -0.027 119.198 119.800 -0.958 0.000 2.392 103 Q HA 0.229 4.569 4.340 0.000 0.000 0.262 103 Q C 0.721 176.609 176.000 -0.186 0.000 1.003 103 Q CA -0.136 55.232 55.803 -0.725 0.000 0.888 103 Q CB 0.629 28.636 28.738 -1.219 0.000 1.260 103 Q HN 0.610 nan 8.270 nan 0.000 0.435 104 Y N 0.184 120.345 120.300 -0.232 0.000 2.151 104 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 104 Y C 2.320 178.215 175.900 -0.008 0.000 1.166 104 Y CA 1.843 59.895 58.100 -0.079 0.000 1.163 104 Y CB -0.553 37.867 38.460 -0.067 0.000 0.974 104 Y HN 0.741 nan 8.280 nan 0.000 0.511 105 S N -1.861 113.917 115.700 0.131 0.000 2.428 105 S HA -0.155 4.315 4.470 0.000 0.000 0.230 105 S C 1.763 176.537 174.600 0.289 0.000 1.014 105 S CA 0.746 59.048 58.200 0.169 0.000 0.957 105 S CB -0.794 62.498 63.200 0.153 0.000 0.784 105 S HN 0.419 nan 8.310 nan 0.000 0.499 106 W N 1.639 122.977 121.300 0.062 0.000 2.355 106 W HA 0.143 4.802 4.660 -0.001 0.000 0.309 106 W C 2.008 178.543 176.519 0.028 0.000 1.206 106 W CA -0.675 56.692 57.345 0.037 0.000 1.284 106 W CB -1.422 28.057 29.460 0.032 0.000 1.145 106 W HN 0.268 nan 8.180 nan 0.000 0.502 107 I N 0.212 120.935 120.570 0.255 0.000 2.163 107 I HA -0.300 3.870 4.170 0.000 0.000 0.243 107 I C 2.377 178.556 176.117 0.103 0.000 1.085 107 I CA 1.400 62.773 61.300 0.122 0.000 1.347 107 I CB -1.376 36.623 38.000 -0.002 0.000 1.044 107 I HN -0.117 nan 8.210 nan 0.000 0.408 108 I N 0.192 120.822 120.570 0.100 0.000 2.179 108 I HA -0.310 3.860 4.170 0.000 0.000 0.242 108 I C 2.192 178.372 176.117 0.106 0.000 1.088 108 I CA 1.201 62.552 61.300 0.085 0.000 1.357 108 I CB -0.487 37.562 38.000 0.082 0.000 1.051 108 I HN 0.284 nan 8.210 nan 0.000 0.409 109 N N 1.071 119.850 118.700 0.132 0.000 2.149 109 N HA -0.136 4.604 4.740 0.000 0.000 0.188 109 N C 1.878 177.477 175.510 0.150 0.000 1.019 109 N CA 1.628 54.758 53.050 0.134 0.000 0.857 109 N CB -0.678 37.889 38.487 0.133 0.000 0.997 109 N HN 0.448 nan 8.380 nan 0.000 0.426 110 G N 1.151 110.032 108.800 0.134 0.000 2.418 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 110 G C 1.664 176.681 174.900 0.195 0.000 1.158 110 G CA 0.333 45.512 45.100 0.133 0.000 0.771 110 G HN 0.278 nan 8.290 nan 0.000 0.545 111 I N 0.453 121.112 120.570 0.148 0.000 2.286 111 I HA -0.126 4.044 4.170 0.000 0.000 0.248 111 I C 2.742 178.938 176.117 0.132 0.000 1.115 111 I CA 0.923 62.301 61.300 0.130 0.000 1.392 111 I CB -0.106 37.944 38.000 0.084 0.000 1.065 111 I HN 0.123 nan 8.210 nan 0.000 0.418 112 E N -0.060 120.220 120.200 0.133 0.000 2.072 112 E HA -0.254 4.096 4.350 0.000 0.000 0.191 112 E C 1.819 178.497 176.600 0.129 0.000 0.985 112 E CA 1.280 57.743 56.400 0.104 0.000 0.801 112 E CB -0.317 29.439 29.700 0.092 0.000 0.750 112 E HN 0.606 nan 8.360 nan 0.000 0.452 113 W N 1.679 122.982 121.300 0.005 0.000 2.358 113 W HA -0.221 4.440 4.660 0.001 0.000 0.303 113 W C 2.383 178.891 176.519 -0.019 0.000 1.208 113 W CA 2.467 59.810 57.345 -0.004 0.000 1.274 113 W CB -0.228 29.234 29.460 0.004 0.000 1.138 113 W HN 0.066 nan 8.180 nan 0.000 0.515 114 A N 0.524 123.572 122.820 0.380 0.000 1.883 114 A HA -0.234 4.086 4.320 0.000 0.000 0.217 114 A C 1.940 179.487 177.584 -0.062 0.000 1.186 114 A CA 2.235 54.395 52.037 0.205 0.000 0.624 114 A CB -1.126 18.008 19.000 0.224 0.000 0.822 114 A HN 0.406 nan 8.150 nan 0.000 0.444 115 I N -0.205 120.345 120.570 -0.033 0.000 2.163 115 I HA -0.295 3.875 4.170 0.000 0.000 0.243 115 I C 2.730 178.753 176.117 -0.157 0.000 1.085 115 I CA 1.377 62.632 61.300 -0.075 0.000 1.347 115 I CB -0.253 37.726 38.000 -0.034 0.000 1.044 115 I HN 0.335 nan 8.210 nan 0.000 0.408 116 A N -0.249 122.444 122.820 -0.212 0.000 2.235 116 A HA -0.008 4.312 4.320 0.000 0.000 0.208 116 A C 1.539 178.897 177.584 -0.377 0.000 1.172 116 A CA 0.852 52.738 52.037 -0.251 0.000 0.786 116 A CB -0.396 18.476 19.000 -0.213 0.000 0.804 116 A HN 0.440 nan 8.150 nan 0.000 0.479 117 N N 0.601 118.975 118.700 -0.544 0.000 2.235 117 N HA 0.018 4.758 4.740 0.000 0.000 0.231 117 N C -0.713 174.528 175.510 -0.449 0.000 1.177 117 N CA -0.141 52.524 53.050 -0.641 0.000 0.874 117 N CB 0.273 38.009 38.487 -1.251 0.000 1.097 117 N HN 0.287 nan 8.380 nan 0.000 0.518 118 N N 1.043 119.560 118.700 -0.306 0.000 2.738 118 N HA -0.151 4.589 4.740 0.000 0.000 0.249 118 N C -0.325 175.072 175.510 -0.187 0.000 1.047 118 N CA 0.722 53.654 53.050 -0.197 0.000 0.707 118 N CB -0.951 37.441 38.487 -0.159 0.000 0.937 118 N HN 0.310 nan 8.380 nan 0.000 0.545 119 M N 0.182 119.670 119.600 -0.188 0.000 2.240 119 M HA 0.088 4.568 4.480 0.000 0.000 0.333 119 M C 1.545 177.820 176.300 -0.041 0.000 1.110 119 M CA 0.405 55.635 55.300 -0.116 0.000 1.173 119 M CB 0.379 32.949 32.600 -0.051 0.000 1.458 119 M HN 0.032 nan 8.290 nan 0.000 0.458 120 D N 0.692 121.092 120.400 -0.000 0.000 2.323 120 D HA 0.135 4.775 4.640 0.000 0.000 0.218 120 D C -0.045 176.280 176.300 0.043 0.000 0.973 120 D CA 0.935 54.949 54.000 0.023 0.000 0.890 120 D CB 0.749 41.570 40.800 0.035 0.000 1.011 120 D HN 0.300 nan 8.370 nan 0.000 0.499 121 V N 1.702 121.650 119.914 0.057 0.000 2.709 121 V HA 0.413 4.533 4.120 0.000 0.000 0.308 121 V C -0.259 175.884 176.094 0.082 0.000 1.062 121 V CA -0.730 61.612 62.300 0.069 0.000 0.901 121 V CB 2.789 34.656 31.823 0.073 0.000 1.003 121 V HN -0.087 nan 8.190 nan 0.000 0.425 122 I N 3.461 124.080 120.570 0.081 0.000 2.404 122 I HA 0.435 4.605 4.170 0.000 0.000 0.293 122 I C -0.353 175.817 176.117 0.088 0.000 0.992 122 I CA -0.367 60.990 61.300 0.094 0.000 1.149 122 I CB 1.909 39.962 38.000 0.090 0.000 1.315 122 I HN 0.717 nan 8.210 nan 0.000 0.446 123 N N 6.847 125.603 118.700 0.093 0.000 2.392 123 N HA 0.533 5.273 4.740 0.000 0.000 0.283 123 N C -1.282 174.283 175.510 0.091 0.000 1.003 123 N CA -0.451 52.650 53.050 0.085 0.000 0.892 123 N CB 1.158 39.691 38.487 0.076 0.000 1.193 123 N HN 0.490 nan 8.380 nan 0.000 0.487 124 M N 2.449 122.103 119.600 0.089 0.000 2.006 124 M HA 0.232 4.712 4.480 0.000 0.000 0.314 124 M C -0.548 175.813 176.300 0.102 0.000 0.926 124 M CA -0.413 54.942 55.300 0.092 0.000 0.906 124 M CB 1.428 34.074 32.600 0.077 0.000 1.422 124 M HN 0.448 nan 8.290 nan 0.000 0.397 125 S N 4.786 120.569 115.700 0.139 0.000 3.812 125 S HA 0.425 4.895 4.470 0.000 0.000 0.195 125 S C -0.542 174.157 174.600 0.166 0.000 1.460 125 S CA -0.490 57.818 58.200 0.180 0.000 1.052 125 S CB -0.883 62.477 63.200 0.267 0.000 1.385 125 S HN 0.534 nan 8.310 nan 0.000 0.490 126 L N -2.000 119.272 121.223 0.082 0.000 2.491 126 L HA 1.108 5.448 4.340 0.000 0.000 0.254 126 L C -0.251 176.628 176.870 0.015 0.000 1.048 126 L CA -0.886 53.970 54.840 0.026 0.000 0.855 126 L CB 0.998 43.072 42.059 0.025 0.000 1.466 126 L HN 0.131 nan 8.230 nan 0.000 0.409 127 G N -1.955 106.847 108.800 0.003 0.000 2.489 127 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 127 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 127 G C -1.435 173.495 174.900 0.050 0.000 1.487 127 G CA -0.081 45.029 45.100 0.018 0.000 0.795 127 G HN 1.155 nan 8.290 nan 0.000 0.513 128 G N -0.693 108.173 108.800 0.110 0.000 2.677 128 G HA2 0.751 4.711 3.960 0.000 0.000 0.291 128 G HA3 0.751 4.711 3.960 0.000 0.000 0.291 128 G C -2.189 172.846 174.900 0.224 0.000 1.435 128 G CA -0.616 44.591 45.100 0.178 0.000 0.826 128 G HN 0.457 nan 8.290 nan 0.000 0.491 129 P HA 0.109 nan 4.420 nan 0.000 0.235 129 P C 0.479 177.919 177.300 0.234 0.000 1.177 129 P CA 0.280 63.490 63.100 0.183 0.000 0.785 129 P CB 0.551 32.303 31.700 0.088 0.000 0.885 130 S N -0.251 115.527 115.700 0.130 0.000 2.608 130 S HA 0.640 5.110 4.470 0.000 0.000 0.291 130 S C 0.589 174.981 174.600 -0.347 0.000 1.146 130 S CA -0.594 57.558 58.200 -0.080 0.000 1.043 130 S CB 1.829 64.960 63.200 -0.116 0.000 1.037 130 S HN 0.114 nan 8.310 nan 0.000 0.520 131 G N 0.469 108.738 108.800 -0.886 0.000 2.521 131 G HA2 0.678 4.638 3.960 0.000 0.000 0.323 131 G HA3 0.678 4.638 3.960 0.000 0.000 0.323 131 G C -0.654 174.128 174.900 -0.197 0.000 1.211 131 G CA -0.637 43.855 45.100 -1.014 0.000 0.979 131 G HN 0.976 nan 8.290 nan 0.000 0.490 132 S N -1.941 113.790 115.700 0.051 0.000 2.550 132 S HA 0.601 5.071 4.470 0.000 0.000 0.270 132 S C 0.969 175.619 174.600 0.084 0.000 1.145 132 S CA 0.431 58.677 58.200 0.077 0.000 0.852 132 S CB 1.375 64.661 63.200 0.145 0.000 1.119 132 S HN 1.564 nan 8.310 nan 0.000 0.465 133 A N 2.178 125.022 122.820 0.040 0.000 1.883 133 A HA 0.199 4.519 4.320 0.000 0.000 0.217 133 A C 2.333 179.915 177.584 -0.003 0.000 1.186 133 A CA 2.260 54.304 52.037 0.013 0.000 0.624 133 A CB -1.637 17.368 19.000 0.008 0.000 0.822 133 A HN 1.659 nan 8.150 nan 0.000 0.444 134 A N -0.732 122.103 122.820 0.023 0.000 1.898 134 A HA 0.015 4.335 4.320 0.000 0.000 0.216 134 A C 2.145 179.737 177.584 0.013 0.000 1.181 134 A CA 1.683 53.733 52.037 0.023 0.000 0.620 134 A CB -0.619 18.408 19.000 0.046 0.000 0.819 134 A HN 0.700 nan 8.150 nan 0.000 0.442 135 L N 0.038 121.288 121.223 0.045 0.000 2.017 135 L HA -0.147 4.193 4.340 0.000 0.000 0.208 135 L C 2.298 179.115 176.870 -0.088 0.000 1.073 135 L CA 2.630 57.490 54.840 0.034 0.000 0.745 135 L CB -0.536 41.591 42.059 0.113 0.000 0.894 135 L HN 0.422 nan 8.230 nan 0.000 0.432 136 K N -0.727 119.524 120.400 -0.248 0.000 2.057 136 K HA -0.176 4.144 4.320 0.000 0.000 0.207 136 K C 1.975 178.371 176.600 -0.341 0.000 1.049 136 K CA 1.347 57.226 56.287 -0.679 0.000 0.931 136 K CB -0.254 31.824 32.500 -0.702 0.000 0.714 136 K HN 0.477 nan 8.250 nan 0.000 0.440 137 A N 0.896 123.612 122.820 -0.173 0.000 1.940 137 A HA -0.127 4.193 4.320 0.000 0.000 0.219 137 A C 2.238 179.775 177.584 -0.078 0.000 1.176 137 A CA 1.956 53.933 52.037 -0.101 0.000 0.631 137 A CB -0.565 18.403 19.000 -0.053 0.000 0.814 137 A HN 0.482 nan 8.150 nan 0.000 0.446 138 A N -1.177 121.602 122.820 -0.068 0.000 1.898 138 A HA 0.132 4.452 4.320 0.000 0.000 0.214 138 A C 2.218 179.784 177.584 -0.030 0.000 1.183 138 A CA 1.404 53.424 52.037 -0.027 0.000 0.622 138 A CB -0.773 18.229 19.000 0.003 0.000 0.824 138 A HN 0.373 nan 8.150 nan 0.000 0.444 139 V N 0.556 120.434 119.914 -0.059 0.000 2.453 139 V HA -0.178 3.942 4.120 0.000 0.000 0.247 139 V C 1.915 177.982 176.094 -0.045 0.000 1.048 139 V CA 2.331 64.611 62.300 -0.033 0.000 1.049 139 V CB -0.556 31.254 31.823 -0.021 0.000 0.672 139 V HN 0.509 nan 8.190 nan 0.000 0.457 140 D N -0.452 119.893 120.400 -0.091 0.000 2.183 140 D HA -0.153 4.487 4.640 0.000 0.000 0.203 140 D C 2.116 178.393 176.300 -0.038 0.000 0.969 140 D CA 1.076 55.035 54.000 -0.068 0.000 0.842 140 D CB -0.126 40.620 40.800 -0.090 0.000 0.957 140 D HN 0.401 nan 8.370 nan 0.000 0.484 141 K N 0.747 121.126 120.400 -0.036 0.000 2.097 141 K HA -0.036 4.284 4.320 0.000 0.000 0.205 141 K C 1.973 178.566 176.600 -0.013 0.000 1.050 141 K CA 0.957 57.230 56.287 -0.022 0.000 0.938 141 K CB 0.072 32.560 32.500 -0.019 0.000 0.718 141 K HN -0.012 nan 8.250 nan 0.000 0.442 142 A N 0.785 123.601 122.820 -0.006 0.000 1.883 142 A HA -0.128 4.192 4.320 0.000 0.000 0.217 142 A C 2.212 179.798 177.584 0.004 0.000 1.186 142 A CA 1.793 53.832 52.037 0.004 0.000 0.624 142 A CB -0.738 18.274 19.000 0.019 0.000 0.822 142 A HN 0.163 nan 8.150 nan 0.000 0.444 143 V N -0.110 119.806 119.914 0.004 0.000 2.343 143 V HA -0.239 3.881 4.120 0.000 0.000 0.247 143 V C 3.033 179.127 176.094 0.001 0.000 1.051 143 V CA 1.906 64.210 62.300 0.007 0.000 1.036 143 V CB -1.337 30.491 31.823 0.008 0.000 0.654 143 V HN 0.622 nan 8.190 nan 0.000 0.451 144 A N 0.053 122.869 122.820 -0.006 0.000 1.902 144 A HA -0.189 4.131 4.320 0.000 0.000 0.217 144 A C 2.369 179.948 177.584 -0.008 0.000 1.181 144 A CA 2.135 54.167 52.037 -0.009 0.000 0.623 144 A CB -0.651 18.342 19.000 -0.013 0.000 0.818 144 A HN 0.539 nan 8.150 nan 0.000 0.443 145 S N -1.441 114.254 115.700 -0.009 0.000 2.555 145 S HA 0.298 4.768 4.470 0.000 0.000 0.230 145 S C 1.411 176.006 174.600 -0.007 0.000 0.978 145 S CA 0.969 59.162 58.200 -0.013 0.000 0.934 145 S CB -0.128 63.060 63.200 -0.020 0.000 0.766 145 S HN 1.713 nan 8.310 nan 0.000 0.533 146 G N 0.662 109.463 108.800 0.001 0.000 2.144 146 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 146 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 146 G C 0.027 174.938 174.900 0.018 0.000 0.988 146 G CA -0.122 44.984 45.100 0.010 0.000 0.659 146 G HN 0.398 nan 8.290 nan 0.000 0.522 147 V N 1.021 120.945 119.914 0.015 0.000 2.583 147 V HA 0.485 4.605 4.120 0.000 0.000 0.287 147 V C 1.181 177.297 176.094 0.037 0.000 1.051 147 V CA -0.647 61.667 62.300 0.024 0.000 1.010 147 V CB 1.792 33.627 31.823 0.021 0.000 0.988 147 V HN 0.245 nan 8.190 nan 0.000 0.478 148 V N 5.486 125.429 119.914 0.048 0.000 2.530 148 V HA 0.248 4.368 4.120 0.000 0.000 0.282 148 V C 0.038 176.166 176.094 0.058 0.000 1.048 148 V CA -0.171 62.162 62.300 0.056 0.000 0.997 148 V CB 1.383 33.246 31.823 0.067 0.000 0.987 148 V HN 0.620 nan 8.190 nan 0.000 0.477 149 V N 5.973 125.921 119.914 0.057 0.000 2.407 149 V HA 0.504 4.624 4.120 0.000 0.000 0.291 149 V C -0.224 175.909 176.094 0.065 0.000 1.018 149 V CA -0.522 61.816 62.300 0.062 0.000 0.842 149 V CB 1.647 33.506 31.823 0.061 0.000 0.996 149 V HN 0.603 nan 8.190 nan 0.000 0.426 150 V N 3.183 123.138 119.914 0.068 0.000 2.628 150 V HA 0.994 5.114 4.120 0.000 0.000 0.306 150 V C 0.191 176.326 176.094 0.069 0.000 1.045 150 V CA -0.428 61.912 62.300 0.067 0.000 0.905 150 V CB 1.769 33.635 31.823 0.071 0.000 0.997 150 V HN 1.073 nan 8.190 nan 0.000 0.436 151 A N 2.415 125.272 122.820 0.061 0.000 2.572 151 A HA 0.924 5.244 4.320 0.000 0.000 0.295 151 A C -0.360 177.254 177.584 0.049 0.000 1.072 151 A CA -0.282 51.790 52.037 0.058 0.000 0.691 151 A CB 1.559 20.588 19.000 0.050 0.000 1.291 151 A HN 1.569 nan 8.150 nan 0.000 0.404 152 A N 0.517 123.372 122.820 0.058 0.000 2.440 152 A HA 0.554 4.874 4.320 0.000 0.000 0.251 152 A C 1.356 178.951 177.584 0.018 0.000 1.089 152 A CA 0.398 52.468 52.037 0.056 0.000 0.779 152 A CB 0.023 19.073 19.000 0.082 0.000 1.022 152 A HN 2.214 nan 8.150 nan 0.000 0.492 153 A N 2.425 125.248 122.820 0.004 0.000 1.902 153 A HA 0.431 4.751 4.320 0.000 0.000 0.217 153 A C 1.449 179.003 177.584 -0.050 0.000 1.181 153 A CA 1.897 53.908 52.037 -0.043 0.000 0.623 153 A CB -0.698 18.270 19.000 -0.053 0.000 0.818 153 A HN 2.733 nan 8.150 nan 0.000 0.443 154 G N -2.452 106.345 108.800 -0.004 0.000 2.347 154 G HA2 0.197 4.157 3.960 0.000 0.000 0.477 154 G HA3 0.197 4.157 3.960 0.000 0.000 0.477 154 G C -1.007 173.923 174.900 0.051 0.000 1.349 154 G CA -0.168 44.934 45.100 0.003 0.000 1.000 154 G HN 0.167 nan 8.290 nan 0.000 0.605 155 N N 0.439 119.169 118.700 0.049 0.000 2.480 155 N HA 0.195 4.935 4.740 0.000 0.000 0.281 155 N C 0.056 175.618 175.510 0.087 0.000 1.381 155 N CA -0.172 52.942 53.050 0.106 0.000 0.903 155 N CB 1.120 39.603 38.487 -0.006 0.000 1.274 155 N HN 0.509 nan 8.380 nan 0.000 0.505 156 E N 0.478 120.710 120.200 0.054 0.000 2.411 156 E HA 0.218 4.568 4.350 0.000 0.000 0.204 156 E C 1.365 177.994 176.600 0.050 0.000 1.059 156 E CA -0.439 55.985 56.400 0.041 0.000 1.112 156 E CB -0.248 29.461 29.700 0.015 0.000 1.168 156 E HN 0.392 nan 8.360 nan 0.000 0.445 157 G N 2.088 110.937 108.800 0.082 0.000 2.568 157 G HA2 -0.360 3.600 3.960 0.000 0.000 0.334 157 G HA3 -0.360 3.600 3.960 0.000 0.000 0.334 157 G C 0.465 175.390 174.900 0.042 0.000 1.348 157 G CA 0.910 46.051 45.100 0.069 0.000 0.949 157 G HN 0.454 nan 8.290 nan 0.000 0.532 158 T N -3.360 111.236 114.554 0.070 0.000 2.943 158 T HA 0.653 5.003 4.350 0.000 0.000 0.284 158 T C 0.011 174.762 174.700 0.086 0.000 1.015 158 T CA 0.638 62.796 62.100 0.098 0.000 1.042 158 T CB 1.963 70.946 68.868 0.192 0.000 1.055 158 T HN 2.115 nan 8.240 nan 0.000 0.500 159 S N 0.990 116.747 115.700 0.096 0.000 2.387 159 S HA 0.554 5.024 4.470 0.000 0.000 0.211 159 S C 0.726 175.367 174.600 0.069 0.000 1.055 159 S CA 0.511 58.753 58.200 0.069 0.000 1.133 159 S CB -0.273 62.956 63.200 0.048 0.000 1.235 159 S HN 2.127 nan 8.310 nan 0.000 0.425 160 G N 3.961 112.797 108.800 0.060 0.000 2.601 160 G HA2 -0.314 3.646 3.960 0.000 0.000 0.306 160 G HA3 -0.314 3.646 3.960 0.000 0.000 0.306 160 G C 0.611 175.529 174.900 0.031 0.000 1.172 160 G CA 0.988 46.110 45.100 0.037 0.000 0.966 160 G HN 2.185 nan 8.290 nan 0.000 0.542 161 S N -0.691 115.013 115.700 0.007 0.000 3.082 161 S HA 0.591 5.061 4.470 0.000 0.000 0.253 161 S C 0.317 174.947 174.600 0.050 0.000 0.961 161 S CA 0.976 59.128 58.200 -0.081 0.000 1.129 161 S CB -0.007 63.081 63.200 -0.187 0.000 1.083 161 S HN 2.119 nan 8.310 nan 0.000 0.605 162 S N 1.430 117.197 115.700 0.112 0.000 2.646 162 S HA 0.692 5.162 4.470 0.000 0.000 0.276 162 S C 0.145 174.844 174.600 0.165 0.000 1.222 162 S CA -0.330 57.942 58.200 0.120 0.000 1.014 162 S CB 1.362 64.598 63.200 0.059 0.000 0.991 162 S HN 0.513 nan 8.310 nan 0.000 0.533 163 S N 0.440 116.189 115.700 0.081 0.000 2.548 163 S HA 0.347 4.817 4.470 0.000 0.000 0.277 163 S C 0.903 175.458 174.600 -0.075 0.000 1.315 163 S CA -0.018 58.149 58.200 -0.054 0.000 1.050 163 S CB 0.179 63.318 63.200 -0.101 0.000 0.918 163 S HN 1.043 nan 8.310 nan 0.000 0.497 164 T N 1.317 115.789 114.554 -0.135 0.000 3.129 164 T HA 0.277 4.627 4.350 0.000 0.000 0.267 164 T C 0.038 174.660 174.700 -0.130 0.000 1.018 164 T CA -0.361 61.682 62.100 -0.096 0.000 0.903 164 T CB -0.263 68.569 68.868 -0.060 0.000 1.067 164 T HN 0.348 nan 8.240 nan 0.000 0.549 165 V N 2.393 122.192 119.914 -0.191 0.000 2.470 165 V HA 0.590 4.710 4.120 0.000 0.000 0.276 165 V C 1.305 177.233 176.094 -0.277 0.000 1.040 165 V CA -0.277 61.888 62.300 -0.225 0.000 1.008 165 V CB 0.518 32.179 31.823 -0.270 0.000 0.990 165 V HN 0.626 nan 8.190 nan 0.000 0.477 166 G N 3.624 112.288 108.800 -0.227 0.000 2.532 166 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 166 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 166 G C -1.293 173.362 174.900 -0.409 0.000 1.349 166 G CA -0.453 44.519 45.100 -0.214 0.000 1.038 166 G HN 0.509 nan 8.290 nan 0.000 0.518 167 Y N -0.305 119.924 120.300 -0.118 0.000 2.387 167 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 167 Y C -1.187 174.659 175.900 -0.090 0.000 1.067 167 Y CA -2.010 55.989 58.100 -0.169 0.000 1.114 167 Y CB 2.539 40.893 38.460 -0.177 0.000 1.208 167 Y HN 0.288 nan 8.280 nan 0.000 0.458 168 P HA 0.007 nan 4.420 nan 0.000 0.245 168 P C 1.360 178.669 177.300 0.015 0.000 1.206 168 P CA 0.884 64.084 63.100 0.167 0.000 0.781 168 P CB 0.218 32.066 31.700 0.246 0.000 0.994 169 G N 1.336 110.090 108.800 -0.076 0.000 2.517 169 G HA2 -0.291 3.669 3.960 0.000 0.000 0.222 169 G HA3 -0.291 3.669 3.960 0.000 0.000 0.222 169 G C 1.678 176.452 174.900 -0.210 0.000 1.109 169 G CA 0.651 45.688 45.100 -0.107 0.000 0.746 169 G HN 0.309 nan 8.290 nan 0.000 0.576 170 K N -0.931 119.183 120.400 -0.477 0.000 2.288 170 K HA 0.024 4.344 4.320 0.000 0.000 0.201 170 K C -0.020 176.359 176.600 -0.368 0.000 1.048 170 K CA -0.182 55.739 56.287 -0.611 0.000 0.956 170 K CB -0.072 31.649 32.500 -1.298 0.000 0.746 170 K HN 0.312 nan 8.250 nan 0.000 0.461 171 Y N 1.022 121.277 120.300 -0.075 0.000 2.425 171 Y HA 0.050 4.600 4.550 -0.000 0.000 0.331 171 Y C -1.586 174.314 175.900 -0.001 0.000 1.157 171 Y CA -2.344 55.770 58.100 0.023 0.000 1.372 171 Y CB 0.375 38.880 38.460 0.076 0.000 1.253 171 Y HN 0.047 nan 8.280 nan 0.000 0.536 172 P HA -0.157 nan 4.420 nan 0.000 0.218 172 P C 1.365 178.716 177.300 0.085 0.000 1.149 172 P CA 2.000 65.159 63.100 0.099 0.000 0.817 172 P CB 0.174 31.923 31.700 0.081 0.000 0.785 173 S N -1.925 113.835 115.700 0.100 0.000 2.547 173 S HA 0.008 4.478 4.470 0.000 0.000 0.235 173 S C 0.728 175.369 174.600 0.068 0.000 0.980 173 S CA 0.241 58.478 58.200 0.061 0.000 0.941 173 S CB -0.958 62.260 63.200 0.030 0.000 0.763 173 S HN -0.127 nan 8.310 nan 0.000 0.532 174 V N 1.838 121.806 119.914 0.091 0.000 2.581 174 V HA 0.444 4.564 4.120 0.000 0.000 0.303 174 V C -0.029 176.097 176.094 0.053 0.000 1.041 174 V CA -1.089 61.260 62.300 0.080 0.000 0.907 174 V CB 1.709 33.601 31.823 0.115 0.000 0.994 174 V HN 0.370 nan 8.190 nan 0.000 0.442 175 I N 3.784 124.382 120.570 0.048 0.000 2.396 175 I HA 0.444 4.614 4.170 0.000 0.000 0.289 175 I C 0.615 176.749 176.117 0.028 0.000 1.056 175 I CA 0.211 61.534 61.300 0.037 0.000 1.365 175 I CB 0.989 39.016 38.000 0.045 0.000 1.407 175 I HN 0.706 nan 8.210 nan 0.000 0.509 176 A N 7.203 130.027 122.820 0.006 0.000 2.276 176 A HA 0.702 5.022 4.320 0.000 0.000 0.316 176 A C -0.442 177.139 177.584 -0.005 0.000 1.229 176 A CA -0.502 51.529 52.037 -0.011 0.000 0.851 176 A CB 0.862 19.830 19.000 -0.053 0.000 1.165 176 A HN 0.484 nan 8.150 nan 0.000 0.513 177 V N 2.239 122.160 119.914 0.012 0.000 2.435 177 V HA 0.731 4.851 4.120 0.000 0.000 0.290 177 V C 0.873 176.980 176.094 0.021 0.000 1.030 177 V CA -0.102 62.214 62.300 0.027 0.000 0.881 177 V CB 1.100 32.958 31.823 0.057 0.000 0.983 177 V HN 1.079 nan 8.190 nan 0.000 0.445 178 G N 2.316 111.121 108.800 0.008 0.000 2.601 178 G HA2 0.797 4.757 3.960 0.000 0.000 0.317 178 G HA3 0.797 4.757 3.960 0.000 0.000 0.317 178 G C -0.792 174.120 174.900 0.020 0.000 1.246 178 G CA -0.418 44.678 45.100 -0.007 0.000 1.012 178 G HN 1.169 nan 8.290 nan 0.000 0.494 179 A N -0.766 122.057 122.820 0.005 0.000 2.371 179 A HA 0.758 5.078 4.320 0.000 0.000 0.311 179 A C -0.208 177.355 177.584 -0.036 0.000 1.068 179 A CA -0.456 51.596 52.037 0.025 0.000 0.744 179 A CB 1.545 20.625 19.000 0.133 0.000 1.239 179 A HN 1.852 nan 8.150 nan 0.000 0.435 180 V N -0.097 119.831 119.914 0.022 0.000 3.019 180 V HA 0.838 4.958 4.120 0.000 0.000 0.317 180 V C -0.367 175.778 176.094 0.084 0.000 1.094 180 V CA -0.782 61.550 62.300 0.053 0.000 1.000 180 V CB 1.651 33.541 31.823 0.111 0.000 1.060 180 V HN 0.953 nan 8.190 nan 0.000 0.443 181 D N 0.676 121.123 120.400 0.077 0.000 2.466 181 D HA 0.292 4.932 4.640 0.000 0.000 0.262 181 D C 1.231 177.592 176.300 0.102 0.000 1.177 181 D CA 0.026 54.087 54.000 0.102 0.000 1.035 181 D CB 0.847 41.663 40.800 0.027 0.000 1.105 181 D HN 0.720 nan 8.370 nan 0.000 0.551 182 S N -1.289 114.374 115.700 -0.061 0.000 2.528 182 S HA -0.136 4.334 4.470 0.000 0.000 0.244 182 S C 1.463 176.027 174.600 -0.060 0.000 0.982 182 S CA 0.610 58.697 58.200 -0.188 0.000 0.953 182 S CB -0.476 62.317 63.200 -0.679 0.000 0.754 182 S HN 0.372 nan 8.310 nan 0.000 0.529 183 S N 1.385 117.067 115.700 -0.031 0.000 2.540 183 S HA 0.216 4.686 4.470 0.000 0.000 0.218 183 S C 0.083 174.686 174.600 0.004 0.000 0.977 183 S CA -0.329 57.860 58.200 -0.019 0.000 0.918 183 S CB -0.315 62.870 63.200 -0.025 0.000 0.806 183 S HN 0.546 nan 8.310 nan 0.000 0.496 184 N N 1.301 120.021 118.700 0.033 0.000 2.782 184 N HA -0.159 4.581 4.740 0.000 0.000 0.251 184 N C -0.289 175.262 175.510 0.069 0.000 1.101 184 N CA 0.695 53.769 53.050 0.041 0.000 0.764 184 N CB -1.207 37.276 38.487 -0.006 0.000 1.122 184 N HN 0.504 nan 8.380 nan 0.000 0.561 185 Q N 0.793 120.641 119.800 0.080 0.000 2.241 185 Q HA 0.332 4.672 4.340 0.000 0.000 0.254 185 Q C 0.277 176.355 176.000 0.130 0.000 0.917 185 Q CA -0.669 55.205 55.803 0.118 0.000 0.919 185 Q CB 0.979 29.744 28.738 0.045 0.000 1.237 185 Q HN 0.282 nan 8.270 nan 0.000 0.434 186 R N 2.511 123.124 120.500 0.188 0.000 2.522 186 R HA 0.331 4.671 4.340 0.000 0.000 0.284 186 R C -0.809 175.389 176.300 -0.169 0.000 1.032 186 R CA 0.128 56.187 56.100 -0.068 0.000 1.049 186 R CB 0.369 30.439 30.300 -0.383 0.000 0.956 186 R HN 0.693 nan 8.270 nan 0.000 0.422 187 A N 3.370 125.999 122.820 -0.319 0.000 2.462 187 A HA 0.090 4.410 4.320 0.000 0.000 0.243 187 A C 1.319 178.558 177.584 -0.575 0.000 1.076 187 A CA 0.203 51.885 52.037 -0.591 0.000 0.773 187 A CB 0.428 18.703 19.000 -1.210 0.000 1.010 187 A HN 1.032 nan 8.150 nan 0.000 0.493 188 S N 1.640 117.106 115.700 -0.390 0.000 2.400 188 S HA -0.227 4.243 4.470 0.000 0.000 0.232 188 S C 1.341 175.867 174.600 -0.124 0.000 1.025 188 S CA 1.827 59.928 58.200 -0.165 0.000 0.993 188 S CB -0.815 62.360 63.200 -0.041 0.000 0.808 188 S HN 1.094 nan 8.310 nan 0.000 0.478 189 F N 2.227 122.185 119.950 0.012 0.000 2.558 189 F HA 0.389 4.917 4.527 0.001 0.000 0.298 189 F C 1.097 176.892 175.800 -0.008 0.000 1.119 189 F CA -0.342 57.661 58.000 0.005 0.000 1.451 189 F CB -1.212 37.792 39.000 0.006 0.000 1.091 189 F HN 0.113 nan 8.300 nan 0.000 0.563 190 S N 1.310 116.941 115.700 -0.114 0.000 2.546 190 S HA 0.122 4.592 4.470 0.000 0.000 0.290 190 S C 0.505 175.094 174.600 -0.018 0.000 1.290 190 S CA -0.465 57.730 58.200 -0.007 0.000 1.069 190 S CB -0.037 63.060 63.200 -0.171 0.000 0.846 190 S HN 0.381 nan 8.310 nan 0.000 0.495 191 S N 2.795 118.489 115.700 -0.010 0.000 2.573 191 S HA 0.353 4.823 4.470 0.000 0.000 0.277 191 S C 0.146 174.632 174.600 -0.191 0.000 1.346 191 S CA -0.357 57.794 58.200 -0.083 0.000 1.034 191 S CB 0.734 63.881 63.200 -0.089 0.000 0.879 191 S HN 0.832 nan 8.310 nan 0.000 0.528 192 V N -0.791 118.950 119.914 -0.288 0.000 3.113 192 V HA 1.104 5.224 4.120 0.000 0.000 0.316 192 V C 0.207 175.815 176.094 -0.809 0.000 1.125 192 V CA -0.163 61.784 62.300 -0.588 0.000 1.026 192 V CB 1.187 32.652 31.823 -0.595 0.000 1.080 192 V HN 1.247 nan 8.190 nan 0.000 0.444 193 G N 1.284 109.241 108.800 -1.404 0.000 2.347 193 G HA2 0.322 4.282 3.960 0.000 0.000 0.321 193 G HA3 0.322 4.282 3.960 0.000 0.000 0.321 193 G C -2.969 171.515 174.900 -0.693 0.000 1.412 193 G CA 0.023 44.460 45.100 -1.106 0.000 0.990 193 G HN 0.622 nan 8.290 nan 0.000 0.637 194 P HA 0.118 nan 4.420 nan 0.000 0.237 194 P C 0.928 178.157 177.300 -0.119 0.000 1.178 194 P CA 0.976 64.015 63.100 -0.102 0.000 0.766 194 P CB 0.254 31.970 31.700 0.026 0.000 0.876 195 E N -0.849 119.248 120.200 -0.171 0.000 2.478 195 E HA 0.091 4.441 4.350 0.000 0.000 0.194 195 E C 0.734 177.253 176.600 -0.135 0.000 1.045 195 E CA -0.079 56.237 56.400 -0.140 0.000 0.868 195 E CB -0.305 29.291 29.700 -0.175 0.000 0.885 195 E HN 0.254 nan 8.360 nan 0.000 0.505 196 L N 1.340 122.462 121.223 -0.167 0.000 2.426 196 L HA -0.002 4.338 4.340 0.000 0.000 0.271 196 L C 0.468 177.297 176.870 -0.068 0.000 1.169 196 L CA 0.271 55.033 54.840 -0.130 0.000 0.836 196 L CB 0.784 42.734 42.059 -0.182 0.000 1.112 196 L HN 0.117 nan 8.230 nan 0.000 0.465 197 D N 1.967 122.346 120.400 -0.035 0.000 2.840 197 D HA 0.102 4.742 4.640 0.000 0.000 0.277 197 D C 0.019 176.330 176.300 0.018 0.000 1.066 197 D CA 0.928 54.926 54.000 -0.004 0.000 0.979 197 D CB 0.767 41.569 40.800 0.004 0.000 1.157 197 D HN 0.357 nan 8.370 nan 0.000 0.466 198 V N -2.113 117.814 119.914 0.023 0.000 3.206 198 V HA 0.604 4.724 4.120 0.000 0.000 0.305 198 V C -0.982 175.141 176.094 0.047 0.000 1.257 198 V CA -1.049 61.278 62.300 0.044 0.000 1.057 198 V CB 2.693 34.543 31.823 0.045 0.000 1.075 198 V HN -0.151 nan 8.190 nan 0.000 0.443 199 M N 1.598 121.238 119.600 0.067 0.000 2.644 199 M HA 0.961 5.441 4.480 0.000 0.000 0.316 199 M C -0.137 176.184 176.300 0.035 0.000 1.200 199 M CA -0.362 54.976 55.300 0.064 0.000 0.944 199 M CB 1.741 34.417 32.600 0.127 0.000 1.691 199 M HN 1.320 nan 8.290 nan 0.000 0.471 200 A N 1.676 124.499 122.820 0.005 0.000 2.602 200 A HA 0.847 5.167 4.320 0.000 0.000 0.290 200 A C -2.891 174.610 177.584 -0.140 0.000 1.114 200 A CA -1.376 50.608 52.037 -0.087 0.000 0.683 200 A CB 1.350 20.309 19.000 -0.068 0.000 1.281 200 A HN 0.493 nan 8.150 nan 0.000 0.416 201 P HA 0.301 nan 4.420 nan 0.000 0.270 201 P C 0.550 177.765 177.300 -0.141 0.000 1.242 201 P CA 0.768 63.710 63.100 -0.264 0.000 0.768 201 P CB 0.806 32.193 31.700 -0.522 0.000 0.820 202 G N 2.314 111.163 108.800 0.082 0.000 4.110 202 G HA2 0.275 4.235 3.960 0.000 0.000 0.292 202 G HA3 0.275 4.235 3.960 0.000 0.000 0.292 202 G C -0.566 174.530 174.900 0.327 0.000 1.020 202 G CA 0.053 45.282 45.100 0.214 0.000 0.808 202 G HN 0.382 nan 8.290 nan 0.000 0.474 203 V N 1.807 121.913 119.914 0.320 0.000 2.487 203 V HA 0.418 4.538 4.120 0.000 0.000 0.298 203 V C 0.499 176.806 176.094 0.356 0.000 1.028 203 V CA -0.365 62.139 62.300 0.340 0.000 0.860 203 V CB 1.355 33.331 31.823 0.255 0.000 0.991 203 V HN 0.851 nan 8.190 nan 0.000 0.427 204 S N 5.254 121.134 115.700 0.301 0.000 3.254 204 S HA -0.169 4.301 4.470 0.000 0.000 0.327 204 S C -0.402 174.398 174.600 0.333 0.000 0.892 204 S CA 0.124 58.492 58.200 0.279 0.000 1.357 204 S CB -1.338 61.992 63.200 0.217 0.000 1.022 204 S HN 0.480 nan 8.310 nan 0.000 0.524 205 I N 2.491 123.246 120.570 0.308 0.000 2.312 205 I HA 0.319 4.489 4.170 0.000 0.000 0.290 205 I C 0.838 177.109 176.117 0.257 0.000 1.008 205 I CA -0.525 60.931 61.300 0.259 0.000 1.226 205 I CB 1.204 39.379 38.000 0.292 0.000 1.371 205 I HN 0.621 nan 8.210 nan 0.000 0.468 206 Q N 3.782 123.668 119.800 0.143 0.000 2.304 206 Q HA 0.404 4.745 4.340 0.000 0.000 0.260 206 Q C -0.096 175.845 176.000 -0.100 0.000 0.965 206 Q CA 0.208 56.061 55.803 0.083 0.000 0.898 206 Q CB 1.986 30.766 28.738 0.069 0.000 1.196 206 Q HN 0.749 nan 8.270 nan 0.000 0.402 207 S N 0.607 116.180 115.700 -0.212 0.000 2.703 207 S HA 0.443 4.913 4.470 0.000 0.000 0.273 207 S C -1.034 173.401 174.600 -0.274 0.000 1.178 207 S CA -0.453 57.481 58.200 -0.444 0.000 0.838 207 S CB 0.961 63.517 63.200 -1.074 0.000 1.178 207 S HN 0.629 nan 8.310 nan 0.000 0.494 208 T N 1.217 115.559 114.554 -0.353 0.000 2.918 208 T HA 0.650 5.000 4.350 0.000 0.000 0.302 208 T C -0.148 174.379 174.700 -0.287 0.000 1.045 208 T CA -0.340 61.469 62.100 -0.485 0.000 1.114 208 T CB 0.006 68.358 68.868 -0.860 0.000 0.965 208 T HN 0.503 nan 8.240 nan 0.000 0.540 209 L N 2.028 123.159 121.223 -0.152 0.000 2.376 209 L HA 0.541 4.881 4.340 0.000 0.000 0.258 209 L C -2.598 174.301 176.870 0.049 0.000 1.013 209 L CA -3.093 51.725 54.840 -0.037 0.000 0.822 209 L CB 2.673 44.700 42.059 -0.053 0.000 1.388 209 L HN 0.422 nan 8.230 nan 0.000 0.413 210 P HA 0.187 nan 4.420 nan 0.000 0.271 210 P C 0.346 177.606 177.300 -0.066 0.000 1.218 210 P CA 0.380 63.490 63.100 0.018 0.000 0.780 210 P CB 0.683 32.400 31.700 0.029 0.000 0.901 211 G N 2.431 111.150 108.800 -0.136 0.000 2.140 211 G HA2 -0.253 3.707 3.960 0.000 0.000 0.211 211 G HA3 -0.253 3.707 3.960 0.000 0.000 0.211 211 G C 0.438 175.182 174.900 -0.260 0.000 1.013 211 G CA 0.017 45.026 45.100 -0.152 0.000 0.705 211 G HN 0.740 nan 8.290 nan 0.000 0.508 212 N N -1.066 117.316 118.700 -0.529 0.000 2.727 212 N HA -0.191 4.549 4.740 0.000 0.000 0.249 212 N C 0.411 175.633 175.510 -0.480 0.000 1.048 212 N CA 2.158 54.761 53.050 -0.745 0.000 0.714 212 N CB -0.831 37.445 38.487 -0.353 0.000 0.959 212 N HN 0.923 nan 8.380 nan 0.000 0.544 213 K N -0.245 119.907 120.400 -0.414 0.000 2.316 213 K HA 0.563 4.883 4.320 0.000 0.000 0.234 213 K C -0.746 175.576 176.600 -0.464 0.000 1.054 213 K CA -0.565 55.588 56.287 -0.224 0.000 0.879 213 K CB 1.053 33.501 32.500 -0.087 0.000 1.252 213 K HN 0.102 nan 8.250 nan 0.000 0.471 214 Y N -1.381 118.951 120.300 0.053 0.000 2.562 214 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 214 Y C 0.237 176.130 175.900 -0.011 0.000 1.045 214 Y CA -0.737 57.372 58.100 0.015 0.000 1.028 214 Y CB 2.781 41.245 38.460 0.006 0.000 1.297 214 Y HN 0.791 nan 8.280 nan 0.000 0.463 215 G N 0.000 108.856 108.800 0.094 0.000 2.495 215 G HA2 0.660 4.620 3.960 0.000 0.000 0.294 215 G HA3 0.660 4.620 3.960 0.000 0.000 0.294 215 G C -2.134 172.799 174.900 0.054 0.000 1.397 215 G CA -0.460 44.664 45.100 0.039 0.000 0.790 215 G HN 0.781 nan 8.290 nan 0.000 0.486 216 A N -0.468 122.393 122.820 0.069 0.000 2.342 216 A HA 0.872 5.192 4.320 0.000 0.000 0.323 216 A C -1.623 176.075 177.584 0.190 0.000 1.125 216 A CA -0.540 51.596 52.037 0.167 0.000 0.785 216 A CB 1.229 20.333 19.000 0.173 0.000 1.221 216 A HN 0.715 nan 8.150 nan 0.000 0.463 217 Y N 0.635 120.960 120.300 0.040 0.000 2.605 217 Y HA 0.489 5.039 4.550 0.000 0.000 0.343 217 Y C -0.144 175.758 175.900 0.005 0.000 1.036 217 Y CA -2.083 55.944 58.100 -0.121 0.000 1.065 217 Y CB 2.130 40.294 38.460 -0.492 0.000 1.288 217 Y HN 0.701 nan 8.280 nan 0.000 0.481 218 N N 0.416 119.181 118.700 0.109 0.000 2.269 218 N HA 0.723 5.463 4.740 0.000 0.000 0.304 218 N C -0.578 174.865 175.510 -0.113 0.000 1.072 218 N CA -0.480 52.620 53.050 0.082 0.000 0.802 218 N CB 2.541 41.074 38.487 0.076 0.000 1.348 218 N HN 0.833 nan 8.380 nan 0.000 0.484 219 G N -0.746 108.061 108.800 0.012 0.000 2.352 219 G HA2 -0.016 3.944 3.960 0.000 0.000 0.303 219 G HA3 -0.016 3.944 3.960 0.000 0.000 0.303 219 G C 0.445 175.469 174.900 0.207 0.000 1.593 219 G CA -0.225 44.815 45.100 -0.100 0.000 0.963 219 G HN 0.425 nan 8.290 nan 0.000 0.685 220 T N -1.629 113.061 114.554 0.226 0.000 3.007 220 T HA -0.010 4.340 4.350 0.000 0.000 0.270 220 T C 2.305 177.099 174.700 0.158 0.000 1.107 220 T CA 2.162 64.385 62.100 0.205 0.000 1.118 220 T CB -0.018 68.945 68.868 0.158 0.000 0.889 220 T HN 0.491 nan 8.240 nan 0.000 0.506 221 S N 1.113 116.903 115.700 0.151 0.000 2.399 221 S HA 0.032 4.502 4.470 0.000 0.000 0.231 221 S C 1.723 176.422 174.600 0.166 0.000 1.022 221 S CA 1.273 59.583 58.200 0.183 0.000 0.983 221 S CB -0.381 63.005 63.200 0.310 0.000 0.803 221 S HN 0.419 nan 8.310 nan 0.000 0.480 222 M N 0.193 119.910 119.600 0.195 0.000 2.541 222 M HA 0.274 4.754 4.480 0.000 0.000 0.252 222 M C 1.828 178.317 176.300 0.315 0.000 1.125 222 M CA 0.417 55.867 55.300 0.250 0.000 1.091 222 M CB -0.198 32.578 32.600 0.292 0.000 1.420 222 M HN 0.293 nan 8.290 nan 0.000 0.486 223 A N -1.436 121.527 122.820 0.237 0.000 1.911 223 A HA -0.008 4.312 4.320 0.000 0.000 0.212 223 A C 2.223 179.937 177.584 0.217 0.000 1.189 223 A CA 1.368 53.522 52.037 0.194 0.000 0.639 223 A CB -0.884 18.186 19.000 0.118 0.000 0.839 223 A HN 0.345 nan 8.150 nan 0.000 0.449 224 S N 0.342 116.141 115.700 0.165 0.000 2.369 224 S HA -0.127 4.343 4.470 0.000 0.000 0.225 224 S C -0.213 174.465 174.600 0.130 0.000 1.043 224 S CA 2.006 60.284 58.200 0.130 0.000 1.074 224 S CB -0.830 62.437 63.200 0.111 0.000 0.962 224 S HN 0.518 nan 8.310 nan 0.000 0.433 225 P HA -0.057 nan 4.420 nan 0.000 0.234 225 P C 0.313 177.618 177.300 0.007 0.000 1.167 225 P CA 1.124 64.246 63.100 0.037 0.000 0.763 225 P CB -0.258 31.433 31.700 -0.015 0.000 0.835 226 H N -0.787 118.298 119.070 0.024 0.000 2.436 226 H HA -0.006 4.550 4.556 -0.000 0.000 0.294 226 H C 1.949 177.294 175.328 0.029 0.000 1.048 226 H CA 1.085 57.143 56.048 0.016 0.000 1.353 226 H CB -0.339 29.427 29.762 0.007 0.000 1.414 226 H HN -0.085 nan 8.280 nan 0.000 0.536 227 V N -0.009 120.004 119.914 0.164 0.000 2.649 227 V HA -0.060 4.060 4.120 0.000 0.000 0.248 227 V C 2.362 178.510 176.094 0.090 0.000 1.054 227 V CA 1.241 63.609 62.300 0.112 0.000 1.073 227 V CB -0.461 31.420 31.823 0.098 0.000 0.699 227 V HN 0.519 nan 8.190 nan 0.000 0.463 228 A N 0.718 123.587 122.820 0.082 0.000 1.897 228 A HA 0.020 4.340 4.320 0.000 0.000 0.215 228 A C 2.375 179.995 177.584 0.059 0.000 1.181 228 A CA 1.699 53.777 52.037 0.069 0.000 0.620 228 A CB -1.079 17.959 19.000 0.063 0.000 0.821 228 A HN 0.484 nan 8.150 nan 0.000 0.443 229 G N -0.503 108.324 108.800 0.046 0.000 2.408 229 G HA2 0.066 4.026 3.960 0.000 0.000 0.217 229 G HA3 0.066 4.026 3.960 0.000 0.000 0.217 229 G C 1.716 176.652 174.900 0.061 0.000 1.150 229 G CA 1.308 46.431 45.100 0.038 0.000 0.776 229 G HN 0.740 nan 8.290 nan 0.000 0.542 230 A N 1.326 124.189 122.820 0.072 0.000 1.902 230 A HA 0.225 4.545 4.320 0.000 0.000 0.217 230 A C 2.811 180.437 177.584 0.070 0.000 1.181 230 A CA 2.283 54.365 52.037 0.074 0.000 0.623 230 A CB -0.816 18.233 19.000 0.081 0.000 0.818 230 A HN 0.785 nan 8.150 nan 0.000 0.443 231 A N -0.303 122.562 122.820 0.075 0.000 1.972 231 A HA 0.162 4.482 4.320 0.000 0.000 0.219 231 A C 2.442 180.066 177.584 0.066 0.000 1.169 231 A CA 2.028 54.113 52.037 0.081 0.000 0.635 231 A CB -0.849 18.200 19.000 0.083 0.000 0.810 231 A HN 1.047 nan 8.150 nan 0.000 0.446 232 A N -0.422 122.433 122.820 0.059 0.000 1.929 232 A HA 0.079 4.399 4.320 0.000 0.000 0.216 232 A C 2.137 179.742 177.584 0.036 0.000 1.176 232 A CA 1.200 53.267 52.037 0.050 0.000 0.628 232 A CB -0.474 18.558 19.000 0.053 0.000 0.816 232 A HN 0.459 nan 8.150 nan 0.000 0.444 233 L N -0.404 120.844 121.223 0.042 0.000 1.994 233 L HA -0.200 4.140 4.340 0.000 0.000 0.208 233 L C 2.494 179.324 176.870 -0.066 0.000 1.071 233 L CA 1.526 56.386 54.840 0.032 0.000 0.745 233 L CB -0.580 41.517 42.059 0.064 0.000 0.892 233 L HN 0.386 nan 8.230 nan 0.000 0.431 234 I N -0.217 120.316 120.570 -0.063 0.000 2.208 234 I HA -0.331 3.839 4.170 0.000 0.000 0.245 234 I C 2.379 178.385 176.117 -0.184 0.000 1.097 234 I CA 1.392 62.606 61.300 -0.144 0.000 1.363 234 I CB -0.322 37.684 38.000 0.010 0.000 1.051 234 I HN 0.248 nan 8.210 nan 0.000 0.413 235 L N 0.486 121.671 121.223 -0.063 0.000 2.275 235 L HA -0.142 4.198 4.340 0.000 0.000 0.215 235 L C 2.650 179.466 176.870 -0.089 0.000 1.119 235 L CA 1.337 56.152 54.840 -0.042 0.000 0.790 235 L CB -0.566 41.508 42.059 0.025 0.000 0.919 235 L HN 0.365 nan 8.230 nan 0.000 0.443 236 S N -1.014 114.632 115.700 -0.091 0.000 2.496 236 S HA -0.125 4.345 4.470 0.000 0.000 0.224 236 S C 1.924 176.437 174.600 -0.146 0.000 0.996 236 S CA 0.365 58.534 58.200 -0.052 0.000 0.927 236 S CB -0.029 63.194 63.200 0.037 0.000 0.774 236 S HN 0.361 nan 8.310 nan 0.000 0.524 237 K N 0.673 120.799 120.400 -0.457 0.000 2.098 237 K HA 0.015 4.335 4.320 0.000 0.000 0.203 237 K C 0.032 176.149 176.600 -0.804 0.000 1.051 237 K CA 0.770 56.502 56.287 -0.926 0.000 0.957 237 K CB 0.089 31.646 32.500 -1.572 0.000 0.738 237 K HN 0.457 nan 8.250 nan 0.000 0.447 238 H N 0.391 119.148 119.070 -0.522 0.000 2.348 238 H HA 0.176 4.732 4.556 -0.000 0.000 0.232 238 H C -2.206 172.942 175.328 -0.299 0.000 1.419 238 H CA -1.898 53.809 56.048 -0.567 0.000 1.416 238 H CB 1.440 30.363 29.762 -1.399 0.000 1.510 238 H HN 0.195 nan 8.280 nan 0.000 0.507 239 P HA -0.099 nan 4.420 nan 0.000 0.228 239 P C 0.408 177.742 177.300 0.057 0.000 1.151 239 P CA 0.961 64.062 63.100 0.002 0.000 0.770 239 P CB 0.276 31.975 31.700 -0.002 0.000 0.786 240 N N -2.653 116.106 118.700 0.099 0.000 2.517 240 N HA 0.040 4.780 4.740 0.000 0.000 0.285 240 N C -0.713 174.946 175.510 0.247 0.000 1.528 240 N CA -0.517 52.617 53.050 0.140 0.000 0.892 240 N CB -0.062 38.478 38.487 0.089 0.000 1.356 240 N HN -0.095 nan 8.380 nan 0.000 0.495 241 W N 3.084 124.393 121.300 0.014 0.000 2.184 241 W HA 0.222 4.882 4.660 -0.000 0.000 0.338 241 W C 1.248 177.761 176.519 -0.010 0.000 1.257 241 W CA -0.201 57.131 57.345 -0.023 0.000 1.243 241 W CB 0.953 30.387 29.460 -0.044 0.000 1.122 241 W HN 0.013 nan 8.180 nan 0.000 0.585 242 T N -0.239 114.403 114.554 0.148 0.000 2.862 242 T HA 0.128 4.478 4.350 0.000 0.000 0.276 242 T C 1.202 175.951 174.700 0.083 0.000 0.974 242 T CA -0.469 61.677 62.100 0.077 0.000 0.966 242 T CB 0.830 69.703 68.868 0.009 0.000 1.072 242 T HN 0.442 nan 8.240 nan 0.000 0.538 243 N N 0.645 119.380 118.700 0.058 0.000 2.166 243 N HA -0.132 4.608 4.740 0.000 0.000 0.186 243 N C 1.512 177.043 175.510 0.036 0.000 1.019 243 N CA 1.716 54.801 53.050 0.059 0.000 0.856 243 N CB -1.682 36.832 38.487 0.044 0.000 0.993 243 N HN 0.661 nan 8.380 nan 0.000 0.426 244 T N 1.482 116.038 114.554 0.003 0.000 2.720 244 T HA -0.144 4.206 4.350 0.000 0.000 0.268 244 T C 1.869 176.525 174.700 -0.075 0.000 1.037 244 T CA 1.570 63.652 62.100 -0.030 0.000 1.144 244 T CB -0.236 68.605 68.868 -0.045 0.000 0.864 244 T HN 0.430 nan 8.240 nan 0.000 0.444 245 Q N 0.228 119.955 119.800 -0.121 0.000 2.172 245 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 245 Q C 2.553 178.457 176.000 -0.160 0.000 0.964 245 Q CA 0.872 56.493 55.803 -0.303 0.000 0.855 245 Q CB -0.268 28.098 28.738 -0.621 0.000 0.918 245 Q HN 0.374 nan 8.270 nan 0.000 0.444 246 V N 0.886 120.847 119.914 0.077 0.000 2.323 246 V HA -0.230 3.890 4.120 0.000 0.000 0.244 246 V C 2.321 178.488 176.094 0.123 0.000 1.041 246 V CA 1.860 64.298 62.300 0.231 0.000 1.025 246 V CB -0.542 31.422 31.823 0.236 0.000 0.656 246 V HN 0.273 nan 8.190 nan 0.000 0.451 247 R N 0.288 120.826 120.500 0.063 0.000 2.080 247 R HA -0.198 4.142 4.340 0.000 0.000 0.236 247 R C 2.607 178.922 176.300 0.024 0.000 1.137 247 R CA 2.161 58.287 56.100 0.042 0.000 0.943 247 R CB -0.702 29.613 30.300 0.026 0.000 0.846 247 R HN 0.401 nan 8.270 nan 0.000 0.431 248 S N -0.367 115.324 115.700 -0.016 0.000 2.365 248 S HA -0.195 4.275 4.470 0.000 0.000 0.225 248 S C 2.004 176.588 174.600 -0.028 0.000 1.039 248 S CA 1.726 59.900 58.200 -0.043 0.000 1.033 248 S CB -0.441 62.694 63.200 -0.109 0.000 0.887 248 S HN 0.499 nan 8.310 nan 0.000 0.447 249 S N 0.582 116.270 115.700 -0.020 0.000 2.359 249 S HA -0.044 4.426 4.470 0.000 0.000 0.224 249 S C 1.763 176.411 174.600 0.080 0.000 1.035 249 S CA 1.380 59.613 58.200 0.054 0.000 1.018 249 S CB -0.438 62.887 63.200 0.209 0.000 0.876 249 S HN 0.456 nan 8.310 nan 0.000 0.448 250 L N 0.757 122.031 121.223 0.085 0.000 2.056 250 L HA -0.090 4.250 4.340 0.000 0.000 0.207 250 L C 2.612 179.514 176.870 0.053 0.000 1.078 250 L CA 1.363 56.248 54.840 0.076 0.000 0.749 250 L CB -0.444 41.663 42.059 0.079 0.000 0.901 250 L HN 0.360 nan 8.230 nan 0.000 0.433 251 E N -0.068 120.156 120.200 0.039 0.000 2.072 251 E HA -0.132 4.218 4.350 0.000 0.000 0.190 251 E C 1.561 178.175 176.600 0.023 0.000 0.982 251 E CA 0.874 57.292 56.400 0.029 0.000 0.803 251 E CB -0.006 29.706 29.700 0.020 0.000 0.755 251 E HN 0.464 nan 8.360 nan 0.000 0.453 252 N N 0.292 119.001 118.700 0.016 0.000 2.521 252 N HA -0.065 4.675 4.740 0.000 0.000 0.188 252 N C 0.955 176.477 175.510 0.021 0.000 1.146 252 N CA 1.044 54.101 53.050 0.011 0.000 0.893 252 N CB 0.253 38.737 38.487 -0.004 0.000 0.975 252 N HN 0.175 nan 8.380 nan 0.000 0.451 253 T N -3.529 111.044 114.554 0.032 0.000 3.252 253 T HA 0.116 4.466 4.350 0.000 0.000 0.286 253 T C 0.577 175.297 174.700 0.033 0.000 1.013 253 T CA -0.591 61.530 62.100 0.035 0.000 0.914 253 T CB -0.513 68.385 68.868 0.051 0.000 1.131 253 T HN 0.106 nan 8.240 nan 0.000 0.529 254 T N 0.358 114.930 114.554 0.030 0.000 2.860 254 T HA 0.359 4.709 4.350 0.000 0.000 0.299 254 T C 0.119 174.830 174.700 0.018 0.000 1.045 254 T CA -0.269 61.849 62.100 0.029 0.000 1.071 254 T CB 0.706 69.594 68.868 0.033 0.000 0.985 254 T HN 0.122 nan 8.240 nan 0.000 0.537 255 T N 2.677 117.239 114.554 0.013 0.000 2.749 255 T HA 0.326 4.676 4.350 0.000 0.000 0.295 255 T C 0.252 174.943 174.700 -0.014 0.000 0.936 255 T CA -0.514 61.585 62.100 -0.002 0.000 1.060 255 T CB 0.675 69.540 68.868 -0.005 0.000 0.904 255 T HN 0.595 nan 8.240 nan 0.000 0.500 256 K N 3.436 123.822 120.400 -0.022 0.000 2.326 256 K HA 0.413 4.733 4.320 0.000 0.000 0.275 256 K C -0.119 176.421 176.600 -0.101 0.000 1.018 256 K CA 0.001 56.268 56.287 -0.035 0.000 0.962 256 K CB 0.236 32.723 32.500 -0.021 0.000 0.953 256 K HN 0.481 nan 8.250 nan 0.000 0.475 257 L N 1.078 122.198 121.223 -0.171 0.000 2.704 257 L HA 0.558 4.898 4.340 0.000 0.000 0.218 257 L C 1.345 177.955 176.870 -0.432 0.000 1.767 257 L CA -0.544 54.038 54.840 -0.430 0.000 2.905 257 L CB -0.485 41.142 42.059 -0.721 0.000 2.715 257 L HN 0.752 nan 8.230 nan 0.000 0.759 258 G N -0.596 107.758 108.800 -0.744 0.000 2.546 258 G HA2 0.151 4.111 3.960 0.000 0.000 0.239 258 G HA3 0.151 4.111 3.960 0.000 0.000 0.239 258 G C -1.059 173.948 174.900 0.177 0.000 1.476 258 G CA -0.099 44.933 45.100 -0.114 0.000 1.064 258 G HN 0.595 nan 8.290 nan 0.000 0.561 259 D N -2.037 118.543 120.400 0.300 0.000 2.399 259 D HA 0.180 4.820 4.640 0.000 0.000 0.241 259 D C 1.536 178.078 176.300 0.404 0.000 1.133 259 D CA 0.444 54.630 54.000 0.310 0.000 0.890 259 D CB 1.085 42.057 40.800 0.287 0.000 1.201 259 D HN 0.245 nan 8.370 nan 0.000 0.432 260 S N 1.883 117.745 115.700 0.270 0.000 2.595 260 S HA -0.111 4.359 4.470 0.000 0.000 0.235 260 S C 1.405 176.099 174.600 0.158 0.000 0.974 260 S CA -0.154 58.169 58.200 0.206 0.000 0.942 260 S CB -0.656 62.622 63.200 0.130 0.000 0.766 260 S HN 0.590 nan 8.310 nan 0.000 0.536 261 F N 1.421 121.392 119.950 0.035 0.000 2.335 261 F HA 0.191 4.718 4.527 -0.000 0.000 0.296 261 F C 1.353 176.944 175.800 -0.348 0.000 1.091 261 F CA 0.478 58.352 58.000 -0.209 0.000 1.399 261 F CB 0.075 38.884 39.000 -0.318 0.000 1.067 261 F HN 0.144 nan 8.300 nan 0.000 0.520 262 Y N -2.884 117.452 120.300 0.059 0.000 2.481 262 Y HA 0.134 4.684 4.550 -0.000 0.000 0.258 262 Y C 0.665 176.266 175.900 -0.497 0.000 1.103 262 Y CA 0.296 58.257 58.100 -0.232 0.000 1.287 262 Y CB -0.255 38.081 38.460 -0.207 0.000 1.108 262 Y HN 0.006 nan 8.280 nan 0.000 0.529 263 Y N -0.549 119.833 120.300 0.136 0.000 2.626 263 Y HA 0.435 4.986 4.550 0.000 0.000 0.248 263 Y C 1.594 177.510 175.900 0.026 0.000 1.147 263 Y CA -0.379 57.761 58.100 0.067 0.000 1.219 263 Y CB 0.472 38.977 38.460 0.075 0.000 1.279 263 Y HN 0.122 nan 8.280 nan 0.000 0.541 264 G N 1.320 110.181 108.800 0.102 0.000 2.594 264 G HA2 -0.436 3.524 3.960 0.000 0.000 0.297 264 G HA3 -0.436 3.524 3.960 0.000 0.000 0.297 264 G C 0.985 175.948 174.900 0.104 0.000 1.273 264 G CA 0.819 45.957 45.100 0.064 0.000 0.974 264 G HN 0.365 nan 8.290 nan 0.000 0.552 265 K N 1.537 121.981 120.400 0.074 0.000 2.486 265 K HA 0.435 4.755 4.320 0.000 0.000 0.194 265 K C 1.330 177.972 176.600 0.070 0.000 1.033 265 K CA 1.267 57.592 56.287 0.064 0.000 1.004 265 K CB -0.120 32.406 32.500 0.044 0.000 0.798 265 K HN 1.867 nan 8.250 nan 0.000 0.495 266 G N 0.662 109.524 108.800 0.102 0.000 2.483 266 G HA2 -0.191 3.769 3.960 0.000 0.000 0.521 266 G HA3 -0.191 3.769 3.960 0.000 0.000 0.521 266 G C -1.610 173.336 174.900 0.078 0.000 1.278 266 G CA -0.790 44.365 45.100 0.092 0.000 0.965 266 G HN 0.082 nan 8.290 nan 0.000 0.504 267 L N 1.274 122.530 121.223 0.055 0.000 2.410 267 L HA 0.615 4.955 4.340 0.000 0.000 0.273 267 L C 1.252 178.144 176.870 0.036 0.000 1.144 267 L CA -0.226 54.641 54.840 0.045 0.000 0.863 267 L CB 0.164 42.242 42.059 0.031 0.000 1.140 267 L HN 0.851 nan 8.230 nan 0.000 0.463 268 I N 2.130 122.723 120.570 0.038 0.000 2.836 268 I HA 0.286 4.456 4.170 0.000 0.000 0.285 268 I C 0.033 176.172 176.117 0.037 0.000 1.174 268 I CA 0.041 61.366 61.300 0.042 0.000 1.405 268 I CB 0.387 38.418 38.000 0.052 0.000 1.385 268 I HN 0.767 nan 8.210 nan 0.000 0.594 269 N N 4.559 123.283 118.700 0.040 0.000 2.640 269 N HA 0.110 4.850 4.740 0.000 0.000 0.262 269 N C -0.034 175.501 175.510 0.041 0.000 1.174 269 N CA -0.559 52.512 53.050 0.035 0.000 0.791 269 N CB 1.629 40.134 38.487 0.029 0.000 1.279 269 N HN 0.688 nan 8.380 nan 0.000 0.535 270 V N 3.145 123.083 119.914 0.038 0.000 2.594 270 V HA -0.170 3.950 4.120 0.000 0.000 0.253 270 V C 2.117 178.229 176.094 0.031 0.000 1.069 270 V CA 2.333 64.657 62.300 0.040 0.000 1.082 270 V CB -0.268 31.576 31.823 0.035 0.000 0.680 270 V HN 0.778 nan 8.190 nan 0.000 0.469 271 Q N -0.304 119.509 119.800 0.022 0.000 2.084 271 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 271 Q C 2.186 178.210 176.000 0.039 0.000 0.978 271 Q CA 1.983 57.799 55.803 0.023 0.000 0.844 271 Q CB -0.321 28.427 28.738 0.016 0.000 0.898 271 Q HN 0.722 nan 8.270 nan 0.000 0.426 272 A N 0.475 123.322 122.820 0.045 0.000 1.969 272 A HA -0.007 4.313 4.320 0.000 0.000 0.218 272 A C 2.195 179.829 177.584 0.083 0.000 1.169 272 A CA 1.388 53.459 52.037 0.056 0.000 0.635 272 A CB -0.680 18.347 19.000 0.045 0.000 0.810 272 A HN 0.533 nan 8.150 nan 0.000 0.445 273 A N -0.449 122.425 122.820 0.090 0.000 2.014 273 A HA 0.321 4.641 4.320 0.000 0.000 0.218 273 A C 2.248 179.955 177.584 0.204 0.000 1.163 273 A CA 1.549 53.671 52.037 0.141 0.000 0.652 273 A CB -0.587 18.492 19.000 0.131 0.000 0.808 273 A HN 0.969 nan 8.150 nan 0.000 0.449 274 A N -1.966 120.921 122.820 0.113 0.000 2.218 274 A HA 0.351 4.671 4.320 0.000 0.000 0.209 274 A C 0.800 178.457 177.584 0.122 0.000 1.168 274 A CA 0.797 52.863 52.037 0.048 0.000 0.804 274 A CB -0.230 18.710 19.000 -0.101 0.000 0.834 274 A HN 0.597 nan 8.150 nan 0.000 0.482 275 Q N 0.000 119.885 119.800 0.141 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.892 55.803 0.148 0.000 1.022 275 Q CB 0.000 28.885 28.738 0.246 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481