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 2fxr_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 17 V N 3.761 123.683 119.914 0.013 0.000 2.427 17 V HA 0.702 4.822 4.120 -0.000 0.000 0.286 17 V C 0.994 177.092 176.094 0.007 0.000 1.034 17 V CA 0.359 62.668 62.300 0.015 0.000 0.893 17 V CB 1.361 33.191 31.823 0.013 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.452 18 G N 3.625 112.432 108.800 0.011 0.000 2.272 18 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.280 18 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.280 18 G C 0.316 175.224 174.900 0.014 0.000 1.067 18 G CA 0.231 45.335 45.100 0.008 0.000 0.902 18 G HN 1.345 nan 8.290 nan 0.000 0.500 19 G N -1.178 107.639 108.800 0.028 0.000 3.175 19 G HA2 0.899 4.859 3.960 -0.000 0.000 0.255 19 G HA3 0.899 4.859 3.960 -0.000 0.000 0.255 19 G C -0.318 174.619 174.900 0.062 0.000 1.352 19 G CA 0.128 45.259 45.100 0.052 0.000 1.037 19 G HN 1.061 nan 8.290 nan 0.000 0.556 20 Q N -1.080 118.771 119.800 0.085 0.000 2.528 20 Q HA 0.527 4.867 4.340 -0.000 0.000 0.289 20 Q C -0.979 175.054 176.000 0.054 0.000 1.091 20 Q CA -0.820 55.026 55.803 0.072 0.000 0.797 20 Q CB 2.169 30.961 28.738 0.091 0.000 1.466 20 Q HN 0.508 nan 8.270 nan 0.000 0.436 21 E N 0.310 120.534 120.200 0.040 0.000 2.384 21 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 21 E C -0.906 175.700 176.600 0.010 0.000 1.012 21 E CA -0.087 56.323 56.400 0.017 0.000 0.901 21 E CB 0.783 30.502 29.700 0.032 0.000 0.967 21 E HN 0.571 nan 8.360 nan 0.000 0.435 22 A N 6.067 128.878 122.820 -0.014 0.000 2.354 22 A HA 0.390 4.710 4.320 -0.000 0.000 0.269 22 A C -2.206 175.339 177.584 -0.065 0.000 1.109 22 A CA -1.396 50.646 52.037 0.010 0.000 0.800 22 A CB 0.317 19.385 19.000 0.113 0.000 1.045 22 A HN 0.547 nan 8.150 nan 0.000 0.489 23 P HA 0.140 nan 4.420 nan 0.000 0.272 23 P C 0.334 177.533 177.300 -0.169 0.000 1.223 23 P CA -0.285 62.733 63.100 -0.136 0.000 0.784 23 P CB 0.661 32.264 31.700 -0.162 0.000 0.923 24 R N 1.037 121.478 120.500 -0.098 0.000 2.170 24 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 24 R C 1.898 178.166 176.300 -0.053 0.000 1.145 24 R CA 2.002 58.090 56.100 -0.020 0.000 0.984 24 R CB -0.642 29.673 30.300 0.026 0.000 0.869 24 R HN 0.613 nan 8.270 nan 0.000 0.455 25 S N -0.053 115.550 115.700 -0.161 0.000 2.593 25 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 25 S C 0.359 174.679 174.600 -0.467 0.000 0.966 25 S CA -0.105 57.963 58.200 -0.220 0.000 0.914 25 S CB 0.202 63.297 63.200 -0.174 0.000 0.776 25 S HN 0.095 nan 8.310 nan 0.000 0.523 26 K N 0.300 120.297 120.400 -0.672 0.000 2.208 26 K HA 0.400 4.720 4.320 -0.000 0.000 0.247 26 K C -1.105 174.715 176.600 -1.300 0.000 0.953 26 K CA -0.957 54.573 56.287 -1.262 0.000 0.837 26 K CB 0.842 32.324 32.500 -1.697 0.000 1.131 26 K HN 0.397 nan 8.250 nan 0.000 0.431 27 W N 0.881 121.527 121.300 -1.091 0.000 6.199 27 W HA -0.126 4.534 4.660 -0.000 0.000 0.416 27 W C -1.658 174.068 176.519 -1.321 0.000 1.636 27 W CA -0.629 55.817 57.345 -1.499 0.000 1.040 27 W CB -1.613 27.305 29.460 -0.903 0.000 2.854 27 W HN 0.545 nan 8.180 nan 0.000 1.467 28 P HA -0.167 nan 4.420 nan 0.000 0.230 28 P C 1.164 178.154 177.300 -0.517 0.000 1.158 28 P CA 2.185 64.801 63.100 -0.806 0.000 0.769 28 P CB -0.171 31.014 31.700 -0.858 0.000 0.807 29 W N -0.441 120.725 121.300 -0.222 0.000 3.197 29 W HA 0.387 5.047 4.660 -0.000 0.000 0.274 29 W C 0.668 177.168 176.519 -0.031 0.000 1.297 29 W CA -0.645 56.637 57.345 -0.105 0.000 1.662 29 W CB -1.536 27.888 29.460 -0.060 0.000 1.106 29 W HN -0.168 nan 8.180 nan 0.000 0.663 30 Q N 2.886 122.706 119.800 0.032 0.000 2.361 30 Q HA 0.323 4.663 4.340 -0.000 0.000 0.276 30 Q C -0.133 175.974 176.000 0.178 0.000 1.022 30 Q CA 0.246 56.125 55.803 0.127 0.000 0.898 30 Q CB 1.108 29.808 28.738 -0.062 0.000 1.246 30 Q HN 0.294 nan 8.270 nan 0.000 0.410 31 V N -0.057 120.001 119.914 0.241 0.000 3.130 31 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 31 V C -1.025 175.235 176.094 0.276 0.000 1.158 31 V CA -0.530 61.896 62.300 0.211 0.000 1.029 31 V CB 2.089 33.978 31.823 0.110 0.000 1.057 31 V HN 0.732 nan 8.190 nan 0.000 0.436 32 S N 1.965 117.716 115.700 0.085 0.000 2.532 32 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 32 S C -0.859 173.650 174.600 -0.151 0.000 1.105 32 S CA -0.742 57.452 58.200 -0.010 0.000 1.018 32 S CB 0.948 63.962 63.200 -0.311 0.000 1.021 32 S HN 0.850 nan 8.310 nan 0.000 0.483 33 L N 4.922 125.921 121.223 -0.374 0.000 2.312 33 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 33 L C 0.163 176.840 176.870 -0.321 0.000 1.070 33 L CA -0.911 53.678 54.840 -0.418 0.000 0.805 33 L CB 0.931 42.524 42.059 -0.775 0.000 1.174 33 L HN 0.538 nan 8.230 nan 0.000 0.434 34 R N 2.366 122.947 120.500 0.135 0.000 2.534 34 R HA 0.533 4.873 4.340 -0.000 0.000 0.301 34 R C -0.926 175.760 176.300 0.642 0.000 0.961 34 R CA -0.751 55.582 56.100 0.389 0.000 0.871 34 R CB 2.408 32.898 30.300 0.317 0.000 1.170 34 R HN 0.342 nan 8.270 nan 0.000 0.446 35 V N 3.166 123.379 119.914 0.499 0.000 2.532 35 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 35 V C -0.142 175.941 176.094 -0.020 0.000 1.041 35 V CA -0.668 61.731 62.300 0.164 0.000 0.926 35 V CB 1.449 33.161 31.823 -0.185 0.000 0.992 35 V HN 0.665 nan 8.190 nan 0.000 0.457 36 H N 6.417 125.246 119.070 -0.401 0.000 2.819 36 H HA 0.171 4.727 4.556 -0.000 0.000 0.303 36 H C -0.373 174.580 175.328 -0.624 0.000 1.058 36 H CA -0.041 55.384 56.048 -1.038 0.000 1.471 36 H CB 0.098 29.272 29.762 -0.980 0.000 1.480 36 H HN 0.758 nan 8.280 nan 0.000 0.517 37 Y N 2.696 122.808 120.300 -0.313 0.000 3.185 37 Y HA -0.227 4.323 4.550 -0.000 0.000 0.351 37 Y C -0.373 175.360 175.900 -0.279 0.000 1.269 37 Y CA -0.634 57.299 58.100 -0.279 0.000 1.494 37 Y CB -0.178 38.158 38.460 -0.206 0.000 1.260 37 Y HN 0.537 nan 8.280 nan 0.000 0.650 38 W N 5.167 126.404 121.300 -0.105 0.000 2.518 38 W HA 0.212 4.872 4.660 0.000 0.000 0.439 38 W C 0.409 176.906 176.519 -0.038 0.000 1.075 38 W CA -0.314 56.970 57.345 -0.101 0.000 1.646 38 W CB 0.004 29.472 29.460 0.012 0.000 1.721 38 W HN 0.499 nan 8.180 nan 0.000 0.386 39 M N 2.777 122.270 119.600 -0.179 0.000 2.250 39 M HA 0.136 4.615 4.480 -0.000 0.000 0.344 39 M C 0.195 176.645 176.300 0.250 0.000 1.150 39 M CA -0.507 54.738 55.300 -0.092 0.000 1.147 39 M CB 0.613 32.917 32.600 -0.493 0.000 1.498 39 M HN 0.392 nan 8.290 nan 0.000 0.461 40 H N 4.180 123.375 119.070 0.209 0.000 2.690 40 H HA 0.247 4.803 4.556 -0.000 0.000 0.314 40 H C -0.372 175.020 175.328 0.106 0.000 1.069 40 H CA 0.011 56.081 56.048 0.036 0.000 1.436 40 H CB 0.414 30.072 29.762 -0.173 0.000 1.462 40 H HN 0.600 nan 8.280 nan 0.000 0.511 41 F N 1.131 120.823 119.950 -0.429 0.000 2.834 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 41 F C -0.492 175.123 175.800 -0.308 0.000 1.056 41 F CA -0.802 57.054 58.000 -0.238 0.000 1.178 41 F CB -0.109 38.819 39.000 -0.121 0.000 1.037 41 F HN 0.433 nan 8.300 nan 0.000 0.580 42 c N 0.448 118.252 118.600 -1.326 0.000 3.311 42 c HA 0.766 5.336 4.570 -0.000 0.000 0.325 42 c C 0.669 174.428 174.090 -0.552 0.000 1.352 42 c CA -0.560 55.324 56.329 -0.742 0.000 1.308 42 c CB 1.187 43.323 42.510 -0.623 0.000 1.619 42 c HN 0.695 nan 8.230 nan 0.000 0.469 43 G N -0.117 108.600 108.800 -0.139 0.000 2.557 43 G HA2 0.807 4.767 3.960 -0.000 0.000 0.302 43 G HA3 0.807 4.767 3.960 -0.000 0.000 0.302 43 G C -0.157 174.733 174.900 -0.016 0.000 1.311 43 G CA 0.271 45.406 45.100 0.058 0.000 1.030 43 G HN 1.467 nan 8.290 nan 0.000 0.509 44 G N -1.726 107.113 108.800 0.066 0.000 2.489 44 G HA2 0.667 4.627 3.960 -0.000 0.000 0.305 44 G HA3 0.667 4.627 3.960 -0.000 0.000 0.305 44 G C -0.988 173.984 174.900 0.120 0.000 1.311 44 G CA 0.407 45.541 45.100 0.057 0.000 0.813 44 G HN 1.665 nan 8.290 nan 0.000 0.480 45 S N -1.370 114.403 115.700 0.122 0.000 2.537 45 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 45 S C -1.494 173.204 174.600 0.163 0.000 1.142 45 S CA -0.665 57.638 58.200 0.172 0.000 0.870 45 S CB 1.899 65.165 63.200 0.109 0.000 1.112 45 S HN 1.235 nan 8.310 nan 0.000 0.466 46 L N 3.074 124.422 121.223 0.208 0.000 2.278 46 L HA 0.564 4.904 4.340 -0.000 0.000 0.287 46 L C 0.523 177.510 176.870 0.196 0.000 1.072 46 L CA -0.353 54.606 54.840 0.199 0.000 0.819 46 L CB 0.478 42.650 42.059 0.189 0.000 1.176 46 L HN 0.841 nan 8.230 nan 0.000 0.435 47 I N 0.786 121.483 120.570 0.212 0.000 4.082 47 I HA 0.436 4.606 4.170 -0.000 0.000 0.337 47 I C -0.186 176.110 176.117 0.298 0.000 1.352 47 I CA -0.430 60.988 61.300 0.198 0.000 1.097 47 I CB -0.038 38.053 38.000 0.152 0.000 1.048 47 I HN 0.668 nan 8.210 nan 0.000 0.393 48 H N -0.150 119.046 119.070 0.209 0.000 3.043 48 H HA 0.261 4.817 4.556 -0.000 0.000 0.317 48 H C -2.709 172.743 175.328 0.206 0.000 1.321 48 H CA -0.677 55.509 56.048 0.230 0.000 1.243 48 H CB 1.729 31.694 29.762 0.338 0.000 1.924 48 H HN -0.348 nan 8.280 nan 0.000 0.527 49 P HA -0.111 nan 4.420 nan 0.000 0.222 49 P C 0.190 177.579 177.300 0.150 0.000 1.142 49 P CA 1.488 64.611 63.100 0.038 0.000 0.788 49 P CB 0.252 31.904 31.700 -0.080 0.000 0.767 50 Q N -4.113 115.906 119.800 0.364 0.000 2.164 50 Q HA 0.108 4.448 4.340 -0.000 0.000 0.226 50 Q C -0.440 175.393 176.000 -0.278 0.000 0.813 50 Q CA -0.120 55.693 55.803 0.017 0.000 0.978 50 Q CB 0.460 29.162 28.738 -0.061 0.000 1.149 50 Q HN 0.249 nan 8.270 nan 0.000 0.489 51 W N 0.443 121.843 121.300 0.166 0.000 2.819 51 W HA 0.583 5.243 4.660 -0.000 0.000 0.337 51 W C -0.799 175.770 176.519 0.084 0.000 1.077 51 W CA -0.724 56.669 57.345 0.081 0.000 1.226 51 W CB 1.431 30.908 29.460 0.029 0.000 1.419 51 W HN -0.360 nan 8.180 nan 0.000 0.502 52 V N 4.189 124.279 119.914 0.294 0.000 2.540 52 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 52 V C -0.787 175.415 176.094 0.179 0.000 1.035 52 V CA -1.056 61.358 62.300 0.191 0.000 0.873 52 V CB 1.486 33.373 31.823 0.108 0.000 0.992 52 V HN 0.396 nan 8.190 nan 0.000 0.428 53 L N 4.766 126.074 121.223 0.142 0.000 2.312 53 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 53 L C 0.035 176.948 176.870 0.072 0.000 1.070 53 L CA 1.183 56.091 54.840 0.113 0.000 0.805 53 L CB 1.650 43.766 42.059 0.095 0.000 1.174 53 L HN 0.856 nan 8.230 nan 0.000 0.434 54 T N 2.827 117.411 114.554 0.049 0.000 2.665 54 T HA 0.758 5.108 4.350 -0.000 0.000 0.303 54 T C -1.387 173.274 174.700 -0.064 0.000 1.334 54 T CA -0.072 62.020 62.100 -0.013 0.000 1.011 54 T CB 1.012 69.856 68.868 -0.040 0.000 1.573 54 T HN 0.901 nan 8.240 nan 0.000 0.492 55 A N 0.635 123.366 122.820 -0.147 0.000 2.354 55 A HA 0.706 5.026 4.320 -0.000 0.000 0.269 55 A C 1.469 178.830 177.584 -0.373 0.000 1.109 55 A CA 0.327 52.219 52.037 -0.242 0.000 0.800 55 A CB 0.231 19.050 19.000 -0.300 0.000 1.045 55 A HN 1.186 nan 8.150 nan 0.000 0.489 56 A N 1.161 123.664 122.820 -0.529 0.000 1.969 56 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 56 A C 1.755 178.776 177.584 -0.939 0.000 1.169 56 A CA 1.674 53.217 52.037 -0.824 0.000 0.635 56 A CB -0.902 17.322 19.000 -1.294 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.445 57 H N -2.054 116.555 119.070 -0.768 0.000 2.559 57 H HA -0.018 4.538 4.556 -0.000 0.000 0.273 57 H C 1.664 176.956 175.328 -0.060 0.000 1.000 57 H CA 1.204 57.122 56.048 -0.217 0.000 1.195 57 H CB -0.624 29.205 29.762 0.112 0.000 1.368 57 H HN 0.410 nan 8.280 nan 0.000 0.592 58 c N 1.415 119.725 118.600 -0.484 0.000 2.464 58 c HA 0.112 4.682 4.570 -0.000 0.000 0.278 58 c C 1.450 175.573 174.090 0.056 0.000 1.375 58 c CA 0.375 56.606 56.329 -0.165 0.000 1.761 58 c CB -0.424 41.982 42.510 -0.173 0.000 1.944 58 c HN 0.523 nan 8.230 nan 0.000 0.509 59 V N -1.816 118.074 119.914 -0.041 0.000 3.046 59 V HA 0.484 4.604 4.120 -0.000 0.000 0.316 59 V C -0.402 175.683 176.094 -0.016 0.000 1.104 59 V CA -0.947 61.348 62.300 -0.008 0.000 1.006 59 V CB 0.788 32.619 31.823 0.013 0.000 1.058 59 V HN 0.106 nan 8.190 nan 0.000 0.440 60 D N 0.961 121.348 120.400 -0.022 0.000 3.941 60 D HA -0.140 4.500 4.640 -0.000 0.000 0.225 60 D C 1.132 177.432 176.300 0.001 0.000 1.298 60 D CA 0.848 54.839 54.000 -0.016 0.000 0.835 60 D CB 0.146 40.926 40.800 -0.035 0.000 1.205 60 D HN 0.654 nan 8.370 nan 0.000 0.644 61 L N 3.664 124.894 121.223 0.011 0.000 2.151 61 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 61 L C 2.527 179.427 176.870 0.051 0.000 1.084 61 L CA 1.681 56.537 54.840 0.025 0.000 0.764 61 L CB -0.404 41.662 42.059 0.012 0.000 0.891 61 L HN 0.562 nan 8.230 nan 0.000 0.435 62 A N -0.207 122.638 122.820 0.043 0.000 1.933 62 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 62 A C 2.339 180.024 177.584 0.168 0.000 1.175 62 A CA 1.647 53.729 52.037 0.075 0.000 0.628 62 A CB -0.610 18.403 19.000 0.021 0.000 0.814 62 A HN 0.412 nan 8.150 nan 0.000 0.444 63 A N -1.709 121.173 122.820 0.103 0.000 2.235 63 A HA 0.438 4.758 4.320 -0.000 0.000 0.208 63 A C 0.565 178.357 177.584 0.347 0.000 1.172 63 A CA 0.378 52.498 52.037 0.138 0.000 0.786 63 A CB -0.471 18.509 19.000 -0.034 0.000 0.804 63 A HN 0.651 nan 8.150 nan 0.000 0.479 64 L N -0.193 121.223 121.223 0.322 0.000 2.365 64 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 64 L C -0.501 176.485 176.870 0.194 0.000 1.000 64 L CA -0.461 54.563 54.840 0.307 0.000 0.819 64 L CB 1.439 43.601 42.059 0.171 0.000 1.284 64 L HN 0.151 nan 8.230 nan 0.000 0.418 65 R N 3.133 123.705 120.500 0.120 0.000 2.799 65 R HA 0.767 5.107 4.340 -0.000 0.000 0.270 65 R C -1.733 174.525 176.300 -0.070 0.000 1.010 65 R CA -0.925 55.094 56.100 -0.135 0.000 0.916 65 R CB 2.342 32.292 30.300 -0.583 0.000 1.228 65 R HN 0.461 nan 8.270 nan 0.000 0.469 66 V N 1.811 121.656 119.914 -0.115 0.000 2.540 66 V HA 0.262 4.381 4.120 -0.000 0.000 0.302 66 V C -0.588 175.443 176.094 -0.105 0.000 1.035 66 V CA -0.777 61.472 62.300 -0.084 0.000 0.873 66 V CB 1.813 33.604 31.823 -0.053 0.000 0.992 66 V HN 0.596 nan 8.190 nan 0.000 0.428 67 Q N 4.149 123.890 119.800 -0.098 0.000 2.322 67 Q HA 0.632 4.972 4.340 -0.000 0.000 0.265 67 Q C -1.054 174.915 176.000 -0.052 0.000 0.985 67 Q CA -0.202 55.541 55.803 -0.101 0.000 0.849 67 Q CB 1.504 30.149 28.738 -0.155 0.000 1.274 67 Q HN 0.687 nan 8.270 nan 0.000 0.449 68 L N 2.041 123.250 121.223 -0.024 0.000 2.482 68 L HA 0.444 4.784 4.340 -0.000 0.000 0.242 68 L C 0.748 177.637 176.870 0.033 0.000 1.210 68 L CA -0.930 53.918 54.840 0.014 0.000 0.819 68 L CB 0.256 42.324 42.059 0.014 0.000 1.203 68 L HN 0.684 nan 8.230 nan 0.000 0.495 69 R N 1.045 121.562 120.500 0.028 0.000 2.494 69 R HA -0.046 4.294 4.340 -0.000 0.000 0.291 69 R C -0.689 175.655 176.300 0.074 0.000 0.953 69 R CA 0.705 56.824 56.100 0.033 0.000 1.098 69 R CB 0.172 30.366 30.300 -0.178 0.000 0.911 69 R HN 0.532 nan 8.270 nan 0.000 0.407 70 E N 2.184 122.490 120.200 0.176 0.000 2.312 70 E HA 0.027 4.377 4.350 -0.000 0.000 0.267 70 E C -0.384 176.347 176.600 0.217 0.000 0.894 70 E CA -0.748 55.755 56.400 0.172 0.000 0.773 70 E CB 1.976 31.718 29.700 0.070 0.000 1.241 70 E HN 0.505 nan 8.360 nan 0.000 0.432 71 Q N 0.505 120.376 119.800 0.117 0.000 2.250 71 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 71 Q C -0.586 175.214 176.000 -0.332 0.000 0.941 71 Q CA 1.473 57.212 55.803 -0.106 0.000 0.872 71 Q CB 0.383 29.029 28.738 -0.152 0.000 0.965 71 Q HN 0.460 nan 8.270 nan 0.000 0.480 72 H N -1.057 118.149 119.070 0.227 0.000 2.759 72 H HA 0.384 4.940 4.556 -0.000 0.000 0.354 72 H C -1.118 174.358 175.328 0.247 0.000 1.074 72 H CA -0.725 55.477 56.048 0.257 0.000 1.226 72 H CB 1.266 31.059 29.762 0.052 0.000 1.648 72 H HN 0.011 nan 8.280 nan 0.000 0.529 73 L N 3.735 125.067 121.223 0.182 0.000 2.525 73 L HA -0.134 4.205 4.340 -0.000 0.000 0.278 73 L C 0.262 177.104 176.870 -0.047 0.000 1.218 73 L CA 0.544 55.153 54.840 -0.385 0.000 0.878 73 L CB -0.058 41.339 42.059 -1.102 0.000 1.127 73 L HN 0.926 nan 8.230 nan 0.000 0.492 74 Y N 0.114 120.426 120.300 0.021 0.000 4.543 74 Y HA -0.356 4.194 4.550 -0.000 0.000 0.303 74 Y C 0.428 176.262 175.900 -0.110 0.000 1.054 74 Y CA 0.641 58.709 58.100 -0.053 0.000 1.902 74 Y CB -2.358 36.024 38.460 -0.129 0.000 1.052 74 Y HN 0.419 nan 8.280 nan 0.000 0.448 80 D N 1.528 121.961 120.400 0.054 0.000 2.455 80 D HA 0.140 4.780 4.640 -0.000 0.000 0.241 80 D C 0.454 176.748 176.300 -0.010 0.000 1.138 80 D CA 0.784 54.790 54.000 0.011 0.000 0.877 80 D CB 0.712 41.532 40.800 0.032 0.000 1.187 80 D HN 0.010 nan 8.370 nan 0.000 0.451 81 Q N 1.848 121.623 119.800 -0.041 0.000 2.706 81 Q HA 0.250 4.590 4.340 -0.000 0.000 0.335 81 Q C -0.862 175.081 176.000 -0.095 0.000 0.796 81 Q CA -0.321 55.452 55.803 -0.050 0.000 1.046 81 Q CB 0.004 28.728 28.738 -0.022 0.000 1.448 81 Q HN 0.439 nan 8.270 nan 0.000 0.385 82 L N 1.162 122.291 121.223 -0.157 0.000 2.628 82 L HA -0.023 4.317 4.340 -0.000 0.000 0.292 82 L C -0.168 176.577 176.870 -0.210 0.000 1.250 82 L CA 0.809 55.503 54.840 -0.244 0.000 0.892 82 L CB 0.066 41.844 42.059 -0.468 0.000 1.138 82 L HN 0.306 nan 8.230 nan 0.000 0.502 83 L N 5.332 126.442 121.223 -0.188 0.000 2.356 83 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 83 L C -2.071 174.712 176.870 -0.146 0.000 0.996 83 L CA -2.001 52.756 54.840 -0.139 0.000 0.822 83 L CB 2.106 44.110 42.059 -0.092 0.000 1.256 83 L HN 0.410 nan 8.230 nan 0.000 0.413 84 P HA 0.102 nan 4.420 nan 0.000 0.272 84 P C -0.813 176.439 177.300 -0.081 0.000 1.223 84 P CA -0.203 62.838 63.100 -0.099 0.000 0.784 84 P CB 1.596 33.253 31.700 -0.072 0.000 0.923 85 V N 1.978 121.856 119.914 -0.060 0.000 2.483 85 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 85 V C 1.600 177.655 176.094 -0.066 0.000 1.035 85 V CA 0.117 62.377 62.300 -0.068 0.000 0.896 85 V CB 1.238 33.039 31.823 -0.037 0.000 0.986 85 V HN 0.763 nan 8.190 nan 0.000 0.447 86 S N 3.879 119.518 115.700 -0.102 0.000 2.497 86 S HA 0.324 4.794 4.470 -0.000 0.000 0.221 86 S C 0.660 175.214 174.600 -0.075 0.000 1.037 86 S CA -0.234 57.915 58.200 -0.086 0.000 0.920 86 S CB 0.317 63.453 63.200 -0.107 0.000 0.800 86 S HN 0.692 nan 8.310 nan 0.000 0.505 87 R N -0.179 120.259 120.500 -0.104 0.000 2.698 87 R HA 0.617 4.957 4.340 -0.000 0.000 0.275 87 R C -1.780 174.499 176.300 -0.034 0.000 1.001 87 R CA -0.525 55.538 56.100 -0.061 0.000 0.896 87 R CB 1.898 32.160 30.300 -0.063 0.000 1.218 87 R HN 0.211 nan 8.270 nan 0.000 0.462 88 I N 3.906 124.479 120.570 0.004 0.000 2.411 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.284 88 I C -0.599 175.537 176.117 0.032 0.000 1.012 88 I CA -0.441 60.875 61.300 0.026 0.000 1.119 88 I CB 1.578 39.595 38.000 0.028 0.000 1.261 88 I HN 0.395 nan 8.210 nan 0.000 0.448 89 I N 7.286 127.879 120.570 0.039 0.000 2.390 89 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 89 I C -0.496 175.727 176.117 0.177 0.000 1.016 89 I CA -0.771 60.536 61.300 0.012 0.000 1.151 89 I CB 1.594 39.417 38.000 -0.295 0.000 1.293 89 I HN 0.150 nan 8.210 nan 0.000 0.458 90 V N 5.081 125.096 119.914 0.169 0.000 2.427 90 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 90 V C 0.478 176.640 176.094 0.113 0.000 1.034 90 V CA -0.753 61.621 62.300 0.123 0.000 0.893 90 V CB 1.341 33.193 31.823 0.048 0.000 0.982 90 V HN 0.597 nan 8.190 nan 0.000 0.452 91 H N 8.543 127.406 119.070 -0.345 0.000 3.157 91 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 91 H C -1.381 173.827 175.328 -0.200 0.000 0.961 91 H CA -1.161 54.451 56.048 -0.728 0.000 1.428 91 H CB 1.522 30.546 29.762 -1.229 0.000 1.459 91 H HN 0.425 nan 8.280 nan 0.000 0.566 92 P HA -0.163 nan 4.420 nan 0.000 0.226 92 P C 1.079 178.499 177.300 0.200 0.000 1.146 92 P CA 1.013 64.183 63.100 0.116 0.000 0.773 92 P CB 0.411 32.159 31.700 0.080 0.000 0.772 93 Q N -1.443 118.576 119.800 0.364 0.000 2.424 93 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 93 Q C 0.430 176.505 176.000 0.126 0.000 0.933 93 Q CA -0.064 55.867 55.803 0.214 0.000 0.929 93 Q CB -0.454 28.372 28.738 0.146 0.000 1.037 93 Q HN 0.180 nan 8.270 nan 0.000 0.511 94 F N -0.309 119.646 119.950 0.007 0.000 2.429 94 F HA 0.197 4.724 4.527 -0.000 0.000 0.348 94 F C 0.314 176.170 175.800 0.092 0.000 1.109 94 F CA 0.070 58.059 58.000 -0.018 0.000 1.232 94 F CB 0.645 39.597 39.000 -0.081 0.000 1.157 94 F HN 0.068 nan 8.300 nan 0.000 0.564 95 Y N 2.180 121.690 120.300 -1.317 0.000 2.689 95 Y HA 0.178 4.728 4.550 -0.000 0.000 0.265 95 Y C -0.120 175.030 175.900 -1.249 0.000 1.175 95 Y CA 0.848 58.345 58.100 -1.006 0.000 1.120 95 Y CB 0.203 38.394 38.460 -0.448 0.000 1.356 95 Y HN 0.625 nan 8.280 nan 0.000 0.505 96 T N -1.807 112.033 114.554 -1.191 0.000 2.900 96 T HA 0.654 5.004 4.350 -0.000 0.000 0.303 96 T C 0.680 175.106 174.700 -0.456 0.000 1.142 96 T CA -0.290 61.366 62.100 -0.740 0.000 1.007 96 T CB 1.558 70.165 68.868 -0.436 0.000 1.156 96 T HN 0.217 nan 8.240 nan 0.000 0.490 97 A N 0.664 123.356 122.820 -0.213 0.000 1.969 97 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 97 A C 2.147 179.388 177.584 -0.572 0.000 1.169 97 A CA 1.398 53.341 52.037 -0.157 0.000 0.635 97 A CB -0.911 17.988 19.000 -0.169 0.000 0.810 97 A HN 0.802 nan 8.150 nan 0.000 0.445 98 Q N -0.023 119.256 119.800 -0.868 0.000 2.079 98 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 98 Q C 1.900 177.619 176.000 -0.468 0.000 0.974 98 Q CA 1.486 56.655 55.803 -1.057 0.000 0.840 98 Q CB -0.395 27.800 28.738 -0.905 0.000 0.898 98 Q HN 0.745 nan 8.270 nan 0.000 0.430 99 I N -0.892 119.479 120.570 -0.331 0.000 2.142 99 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 99 I C 1.168 177.209 176.117 -0.127 0.000 1.078 99 I CA 1.149 62.333 61.300 -0.192 0.000 1.343 99 I CB -0.293 37.604 38.000 -0.171 0.000 1.046 99 I HN 0.342 nan 8.210 nan 0.000 0.405 100 G N -1.393 107.343 108.800 -0.107 0.000 2.334 100 G HA2 0.307 4.267 3.960 -0.000 0.000 0.315 100 G HA3 0.307 4.267 3.960 -0.000 0.000 0.315 100 G C -0.084 174.829 174.900 0.021 0.000 1.284 100 G CA -0.370 44.719 45.100 -0.018 0.000 0.985 100 G HN 0.895 nan 8.290 nan 0.000 0.504 101 A N -1.046 121.749 122.820 -0.043 0.000 2.800 101 A HA -0.039 4.281 4.320 -0.000 0.000 0.292 101 A C 0.477 177.926 177.584 -0.224 0.000 1.474 101 A CA 1.798 53.620 52.037 -0.359 0.000 0.744 101 A CB -1.555 17.202 19.000 -0.404 0.000 1.044 101 A HN 2.063 nan 8.150 nan 0.000 0.489 102 D N 0.110 120.455 120.400 -0.090 0.000 2.713 102 D HA 0.536 5.176 4.640 -0.000 0.000 0.229 102 D C -0.151 176.003 176.300 -0.244 0.000 1.136 102 D CA 0.437 54.385 54.000 -0.087 0.000 1.010 102 D CB -0.339 40.545 40.800 0.141 0.000 1.084 102 D HN 0.647 nan 8.370 nan 0.000 0.495 103 I N 0.535 120.862 120.570 -0.405 0.000 2.894 103 I HA 0.727 4.897 4.170 -0.000 0.000 0.302 103 I C -1.544 174.433 176.117 -0.235 0.000 1.188 103 I CA -0.628 60.493 61.300 -0.297 0.000 1.014 103 I CB 1.795 39.582 38.000 -0.355 0.000 1.242 103 I HN 0.207 nan 8.210 nan 0.000 0.430 104 A N 6.357 129.184 122.820 0.013 0.000 2.601 104 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 104 A C -2.225 175.502 177.584 0.239 0.000 1.075 104 A CA -0.548 51.592 52.037 0.173 0.000 0.671 104 A CB 1.558 20.549 19.000 -0.014 0.000 1.277 104 A HN 0.590 nan 8.150 nan 0.000 0.417 105 L N 0.263 121.625 121.223 0.231 0.000 2.388 105 L HA 0.694 5.034 4.340 -0.000 0.000 0.264 105 L C -1.134 175.851 176.870 0.193 0.000 0.998 105 L CA -0.562 54.391 54.840 0.189 0.000 0.817 105 L CB 2.061 44.163 42.059 0.072 0.000 1.338 105 L HN 0.620 nan 8.230 nan 0.000 0.414 106 L N 1.798 123.151 121.223 0.217 0.000 2.385 106 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 106 L C -0.620 176.214 176.870 -0.059 0.000 0.990 106 L CA -0.462 54.426 54.840 0.080 0.000 0.821 106 L CB 2.334 44.417 42.059 0.040 0.000 1.279 106 L HN 0.604 nan 8.230 nan 0.000 0.412 107 E N 3.479 123.475 120.200 -0.340 0.000 2.133 107 E HA 0.487 4.837 4.350 -0.000 0.000 0.274 107 E C -1.020 175.315 176.600 -0.440 0.000 0.930 107 E CA -0.664 55.244 56.400 -0.821 0.000 0.770 107 E CB 1.368 30.329 29.700 -1.231 0.000 1.104 107 E HN 0.467 nan 8.360 nan 0.000 0.403 108 L N 3.540 124.535 121.223 -0.379 0.000 2.464 108 L HA 0.141 4.481 4.340 -0.000 0.000 0.264 108 L C 1.330 178.078 176.870 -0.205 0.000 1.199 108 L CA 0.016 54.727 54.840 -0.214 0.000 0.818 108 L CB 0.491 42.463 42.059 -0.145 0.000 1.102 108 L HN 0.714 nan 8.230 nan 0.000 0.473 109 E N 0.025 120.145 120.200 -0.133 0.000 2.427 109 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 109 E C -0.355 176.196 176.600 -0.082 0.000 1.028 109 E CA 0.551 56.889 56.400 -0.103 0.000 0.864 109 E CB 0.353 30.010 29.700 -0.072 0.000 0.813 109 E HN 0.443 nan 8.360 nan 0.000 0.514 110 E N 0.172 120.325 120.200 -0.078 0.000 2.390 110 E HA 0.272 4.622 4.350 -0.000 0.000 0.277 110 E C -2.647 173.928 176.600 -0.042 0.000 0.939 110 E CA -2.097 54.273 56.400 -0.049 0.000 0.769 110 E CB 1.758 31.438 29.700 -0.034 0.000 1.251 110 E HN -0.102 nan 8.360 nan 0.000 0.450 111 P HA 0.164 nan 4.420 nan 0.000 0.277 111 P C -0.119 177.184 177.300 0.006 0.000 1.240 111 P CA -0.481 62.625 63.100 0.010 0.000 0.798 111 P CB 0.990 32.709 31.700 0.031 0.000 0.979 112 V N -0.419 119.504 119.914 0.016 0.000 2.532 112 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 112 V C 0.073 176.180 176.094 0.022 0.000 1.041 112 V CA -1.011 61.299 62.300 0.017 0.000 0.926 112 V CB 1.107 32.945 31.823 0.025 0.000 0.992 112 V HN 0.233 nan 8.190 nan 0.000 0.457 113 K N 3.756 124.170 120.400 0.022 0.000 2.349 113 K HA 0.412 4.732 4.320 -0.000 0.000 0.289 113 K C -0.275 176.351 176.600 0.042 0.000 1.064 113 K CA -0.104 56.199 56.287 0.026 0.000 0.947 113 K CB 1.196 33.709 32.500 0.022 0.000 1.007 113 K HN 0.658 nan 8.250 nan 0.000 0.478 114 V N 2.411 122.353 119.914 0.047 0.000 2.834 114 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 114 V C 0.714 176.855 176.094 0.079 0.000 1.066 114 V CA 0.063 62.411 62.300 0.079 0.000 1.052 114 V CB 1.420 33.294 31.823 0.084 0.000 1.021 114 V HN 1.083 nan 8.190 nan 0.000 0.480 115 S N 1.540 117.312 115.700 0.120 0.000 2.755 115 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 115 S C 0.580 175.288 174.600 0.179 0.000 1.207 115 S CA 0.108 58.373 58.200 0.108 0.000 0.892 115 S CB 1.244 64.497 63.200 0.088 0.000 1.240 115 S HN 0.373 nan 8.310 nan 0.000 0.525 116 S N -0.122 115.660 115.700 0.137 0.000 2.402 116 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 116 S C 1.377 176.062 174.600 0.142 0.000 1.021 116 S CA 1.630 59.922 58.200 0.153 0.000 0.974 116 S CB -0.653 62.594 63.200 0.078 0.000 0.800 116 S HN 0.764 nan 8.310 nan 0.000 0.484 117 H N -0.126 118.947 119.070 0.004 0.000 2.544 117 H HA 0.403 4.958 4.556 -0.000 0.000 0.269 117 H C -0.028 175.247 175.328 -0.088 0.000 0.970 117 H CA 0.702 56.711 56.048 -0.064 0.000 1.219 117 H CB 0.535 30.268 29.762 -0.049 0.000 1.421 117 H HN 0.119 nan 8.280 nan 0.000 0.555 118 V N 2.868 122.765 119.914 -0.029 0.000 2.663 118 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 118 V C -1.738 174.392 176.094 0.061 0.000 1.085 118 V CA -0.452 61.799 62.300 -0.082 0.000 0.916 118 V CB 0.854 32.660 31.823 -0.028 0.000 1.039 118 V HN 0.592 nan 8.190 nan 0.000 0.453 119 H N 2.355 121.452 119.070 0.045 0.000 2.990 119 H HA 0.631 5.187 4.556 -0.000 0.000 0.343 119 H C -0.404 175.045 175.328 0.201 0.000 1.270 119 H CA -0.080 56.029 56.048 0.102 0.000 1.118 119 H CB 1.811 31.628 29.762 0.092 0.000 1.861 119 H HN 0.657 nan 8.280 nan 0.000 0.544 120 T N -0.877 113.906 114.554 0.381 0.000 2.813 120 T HA 0.314 4.664 4.350 -0.000 0.000 0.297 120 T C 0.295 175.233 174.700 0.396 0.000 1.036 120 T CA -0.572 61.722 62.100 0.322 0.000 1.044 120 T CB 1.206 70.208 68.868 0.224 0.000 0.993 120 T HN 0.415 nan 8.240 nan 0.000 0.535 121 V N 1.412 121.422 119.914 0.159 0.000 2.612 121 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 121 V C 0.244 176.292 176.094 -0.077 0.000 1.046 121 V CA -0.558 61.622 62.300 -0.199 0.000 0.946 121 V CB 1.785 33.021 31.823 -0.980 0.000 1.003 121 V HN 1.199 nan 8.190 nan 0.000 0.459 122 T N 7.274 121.792 114.554 -0.060 0.000 2.817 122 T HA 0.422 4.771 4.350 -0.000 0.000 0.293 122 T C -0.300 174.412 174.700 0.020 0.000 0.964 122 T CA -0.173 61.947 62.100 0.034 0.000 1.085 122 T CB 0.801 69.722 68.868 0.088 0.000 0.921 122 T HN 0.396 nan 8.240 nan 0.000 0.502 123 L N 6.255 127.515 121.223 0.062 0.000 2.417 123 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 123 L C -1.617 175.323 176.870 0.117 0.000 1.158 123 L CA -1.901 52.987 54.840 0.080 0.000 0.819 123 L CB 0.080 42.197 42.059 0.096 0.000 1.112 123 L HN 0.442 nan 8.230 nan 0.000 0.458 124 P HA 0.302 nan 4.420 nan 0.000 0.279 124 P C -2.812 174.563 177.300 0.125 0.000 1.252 124 P CA -1.651 61.556 63.100 0.179 0.000 0.811 124 P CB 0.412 32.321 31.700 0.350 0.000 1.035 125 P HA 0.057 nan 4.420 nan 0.000 0.271 125 P C 0.728 178.053 177.300 0.042 0.000 1.218 125 P CA -0.107 63.022 63.100 0.049 0.000 0.780 125 P CB 0.503 32.209 31.700 0.010 0.000 0.901 126 A N 2.993 125.839 122.820 0.044 0.000 2.093 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 126 A C 1.902 179.488 177.584 0.002 0.000 1.162 126 A CA 2.204 54.258 52.037 0.029 0.000 0.655 126 A CB -1.342 17.670 19.000 0.020 0.000 0.805 126 A HN 0.669 nan 8.150 nan 0.000 0.461 127 S N -1.169 114.520 115.700 -0.018 0.000 2.556 127 S HA 0.223 4.693 4.470 -0.000 0.000 0.216 127 S C 0.342 174.889 174.600 -0.087 0.000 0.970 127 S CA 0.046 58.221 58.200 -0.042 0.000 0.912 127 S CB -0.034 63.141 63.200 -0.041 0.000 0.790 127 S HN 0.432 nan 8.310 nan 0.000 0.504 128 E N 1.773 121.897 120.200 -0.127 0.000 2.376 128 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 128 E C 0.853 177.249 176.600 -0.341 0.000 1.009 128 E CA 0.223 56.423 56.400 -0.334 0.000 0.902 128 E CB 1.063 30.471 29.700 -0.486 0.000 0.972 128 E HN 0.135 nan 8.360 nan 0.000 0.439 129 T N 3.380 117.700 114.554 -0.390 0.000 3.018 129 T HA 0.105 4.455 4.350 -0.000 0.000 0.246 129 T C -0.413 174.273 174.700 -0.024 0.000 1.026 129 T CA 0.085 62.095 62.100 -0.149 0.000 1.081 129 T CB -0.203 68.622 68.868 -0.071 0.000 0.970 129 T HN 0.540 nan 8.240 nan 0.000 0.475 130 F N 2.060 122.013 119.950 0.005 0.000 2.576 130 F HA -0.099 4.428 4.527 -0.000 0.000 0.316 130 F C -2.290 173.506 175.800 -0.007 0.000 1.063 130 F CA -0.641 57.358 58.000 -0.003 0.000 1.093 130 F CB -1.816 37.181 39.000 -0.006 0.000 1.399 130 F HN 0.200 nan 8.300 nan 0.000 0.819 131 P HA 0.302 nan 4.420 nan 0.000 0.281 131 P C -2.245 175.086 177.300 0.052 0.000 1.264 131 P CA -1.421 61.717 63.100 0.063 0.000 0.824 131 P CB 1.008 32.725 31.700 0.028 0.000 1.092 132 P HA -0.094 nan 4.420 nan 0.000 0.271 132 P C 1.027 178.333 177.300 0.010 0.000 1.228 132 P CA 1.167 64.273 63.100 0.011 0.000 0.797 132 P CB -0.229 31.471 31.700 -0.000 0.000 0.914 133 G N -0.024 108.774 108.800 -0.002 0.000 2.640 133 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.226 133 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.226 133 G C 0.356 175.258 174.900 0.002 0.000 1.222 133 G CA 0.418 45.517 45.100 -0.002 0.000 0.729 133 G HN 0.690 nan 8.290 nan 0.000 0.516 134 M N 3.482 123.093 119.600 0.018 0.000 2.307 134 M HA 0.440 4.920 4.480 -0.000 0.000 0.346 134 M C -2.228 174.087 176.300 0.026 0.000 1.552 134 M CA -1.115 54.206 55.300 0.035 0.000 1.116 134 M CB 0.672 33.314 32.600 0.069 0.000 1.889 134 M HN 0.111 nan 8.290 nan 0.000 0.460 135 P HA 0.310 nan 4.420 nan 0.000 0.285 135 P C -1.289 176.040 177.300 0.049 0.000 1.259 135 P CA -0.531 62.559 63.100 -0.015 0.000 0.794 135 P CB 0.806 32.500 31.700 -0.011 0.000 0.940 136 c N 1.936 120.509 118.600 -0.046 0.000 3.044 136 c HA 0.661 5.231 4.570 -0.000 0.000 0.315 136 c C -1.093 172.943 174.090 -0.090 0.000 1.320 136 c CA -0.465 55.918 56.329 0.091 0.000 1.582 136 c CB 1.178 43.678 42.510 -0.016 0.000 2.039 136 c HN 0.579 nan 8.230 nan 0.000 0.466 137 W N -0.183 121.152 121.300 0.058 0.000 2.844 137 W HA 0.715 5.375 4.660 -0.000 0.000 0.340 137 W C -0.569 175.782 176.519 -0.280 0.000 1.093 137 W CA -0.662 56.616 57.345 -0.112 0.000 1.212 137 W CB 1.290 30.650 29.460 -0.166 0.000 1.422 137 W HN 0.469 nan 8.180 nan 0.000 0.515 138 V N 2.823 122.685 119.914 -0.086 0.000 2.656 138 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 138 V C -0.579 175.363 176.094 -0.252 0.000 1.051 138 V CA -0.464 61.752 62.300 -0.139 0.000 0.893 138 V CB 1.734 33.554 31.823 -0.005 0.000 0.999 138 V HN 0.619 nan 8.190 nan 0.000 0.426 139 T N 2.590 116.941 114.554 -0.339 0.000 2.916 139 T HA 1.014 5.364 4.350 -0.000 0.000 0.292 139 T C -0.077 174.423 174.700 -0.334 0.000 1.055 139 T CA -0.258 61.571 62.100 -0.452 0.000 1.009 139 T CB 1.757 70.151 68.868 -0.790 0.000 1.118 139 T HN 1.862 nan 8.240 nan 0.000 0.497 140 G N -0.501 108.027 108.800 -0.452 0.000 2.320 140 G HA2 0.337 4.297 3.960 -0.000 0.000 0.297 140 G HA3 0.337 4.297 3.960 -0.000 0.000 0.297 140 G C -1.446 173.166 174.900 -0.480 0.000 1.344 140 G CA -0.859 43.995 45.100 -0.410 0.000 0.851 140 G HN 0.683 nan 8.290 nan 0.000 0.567 141 W N 1.326 122.568 121.300 -0.097 0.000 2.862 141 W HA 0.434 5.094 4.660 -0.000 0.000 0.426 141 W C 0.989 177.464 176.519 -0.073 0.000 0.950 141 W CA -0.173 57.078 57.345 -0.157 0.000 2.150 141 W CB 0.872 30.058 29.460 -0.458 0.000 1.161 141 W HN 0.824 nan 8.180 nan 0.000 0.696 142 G N 0.791 109.688 108.800 0.160 0.000 2.588 142 G HA2 0.095 4.055 3.960 -0.000 0.000 0.278 142 G HA3 0.095 4.055 3.960 -0.000 0.000 0.278 142 G C -0.100 174.881 174.900 0.135 0.000 1.307 142 G CA -0.381 44.816 45.100 0.161 0.000 1.016 142 G HN -0.152 nan 8.290 nan 0.000 0.503 143 D N -0.818 119.658 120.400 0.126 0.000 2.419 143 D HA 0.074 4.714 4.640 -0.000 0.000 0.236 143 D C 1.562 177.913 176.300 0.086 0.000 1.165 143 D CA 0.057 54.124 54.000 0.112 0.000 0.882 143 D CB 1.451 42.309 40.800 0.097 0.000 1.201 143 D HN 0.216 nan 8.370 nan 0.000 0.443 144 V N -2.095 117.869 119.914 0.082 0.000 3.596 144 V HA 0.235 4.355 4.120 -0.000 0.000 0.289 144 V C 0.344 176.467 176.094 0.048 0.000 1.336 144 V CA 0.155 62.492 62.300 0.062 0.000 1.137 144 V CB -0.171 31.691 31.823 0.066 0.000 0.966 144 V HN 0.412 nan 8.190 nan 0.000 0.428 145 D N -0.482 119.948 120.400 0.051 0.000 2.926 145 D HA 0.146 4.786 4.640 -0.000 0.000 0.282 145 D C -1.387 174.939 176.300 0.044 0.000 1.201 145 D CA -0.637 53.386 54.000 0.040 0.000 0.735 145 D CB 0.881 41.702 40.800 0.035 0.000 1.257 145 D HN 0.195 nan 8.370 nan 0.000 0.428 146 N N 2.183 120.904 118.700 0.036 0.000 2.414 146 N HA 0.207 4.947 4.740 -0.000 0.000 0.268 146 N C -0.512 175.024 175.510 0.044 0.000 1.286 146 N CA 0.795 53.868 53.050 0.038 0.000 0.896 146 N CB 0.187 38.691 38.487 0.029 0.000 1.093 146 N HN 0.285 nan 8.380 nan 0.000 0.480 150 R N 1.483 122.054 120.500 0.118 0.000 2.679 150 R HA 0.155 4.495 4.340 -0.000 0.000 0.268 150 R C 0.618 177.031 176.300 0.188 0.000 1.044 150 R CA -0.351 55.845 56.100 0.159 0.000 1.105 150 R CB 0.029 30.437 30.300 0.181 0.000 0.989 150 R HN 0.467 nan 8.270 nan 0.000 0.447 151 L N 4.369 125.735 121.223 0.238 0.000 2.440 151 L HA 0.107 4.447 4.340 -0.000 0.000 0.184 151 L C -0.782 176.306 176.870 0.363 0.000 1.111 151 L CA -0.156 54.851 54.840 0.279 0.000 0.910 151 L CB -0.520 41.743 42.059 0.339 0.000 1.455 151 L HN 0.577 nan 8.230 nan 0.000 0.523 152 P HA -0.248 nan 4.420 nan 0.000 0.250 152 P C -0.567 176.758 177.300 0.041 0.000 1.217 152 P CA 0.576 63.481 63.100 -0.326 0.000 0.762 152 P CB -0.965 30.388 31.700 -0.579 0.000 0.953 153 F N -2.987 117.130 119.950 0.279 0.000 2.685 153 F HA -0.123 4.404 4.527 -0.000 0.000 0.336 153 F C -1.817 174.241 175.800 0.429 0.000 1.061 153 F CA -0.807 57.391 58.000 0.330 0.000 1.118 153 F CB -2.763 36.417 39.000 0.301 0.000 1.436 153 F HN 0.196 nan 8.300 nan 0.000 0.816 154 P HA 0.352 nan 4.420 nan 0.000 0.281 154 P C -0.160 177.211 177.300 0.120 0.000 1.249 154 P CA -0.564 62.706 63.100 0.283 0.000 0.810 154 P CB 1.896 33.712 31.700 0.193 0.000 1.008 155 L N 2.881 124.039 121.223 -0.109 0.000 2.418 155 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 155 L C 0.290 176.941 176.870 -0.365 0.000 1.135 155 L CA 0.676 55.126 54.840 -0.650 0.000 0.870 155 L CB -0.373 41.328 42.059 -0.597 0.000 1.154 155 L HN 0.273 nan 8.230 nan 0.000 0.462 156 K N 4.340 124.515 120.400 -0.375 0.000 2.166 156 K HA 0.530 4.850 4.320 -0.000 0.000 0.245 156 K C -1.010 175.467 176.600 -0.204 0.000 0.967 156 K CA -0.774 55.405 56.287 -0.181 0.000 0.863 156 K CB 1.682 34.126 32.500 -0.092 0.000 1.107 156 K HN 0.737 nan 8.250 nan 0.000 0.436 157 Q N -0.391 119.371 119.800 -0.063 0.000 2.421 157 Q HA 0.742 5.082 4.340 -0.000 0.000 0.280 157 Q C -1.555 174.540 176.000 0.158 0.000 1.085 157 Q CA -1.081 54.708 55.803 -0.024 0.000 0.807 157 Q CB 2.407 31.215 28.738 0.115 0.000 1.405 157 Q HN 0.302 nan 8.270 nan 0.000 0.419 158 V N 0.774 120.803 119.914 0.193 0.000 2.924 158 V HA 0.396 4.516 4.120 -0.000 0.000 0.300 158 V C -1.638 174.350 176.094 -0.177 0.000 1.227 158 V CA -0.706 61.639 62.300 0.074 0.000 0.954 158 V CB 2.252 34.065 31.823 -0.016 0.000 1.055 158 V HN 0.854 nan 8.190 nan 0.000 0.429 159 K N 4.993 124.999 120.400 -0.657 0.000 2.312 159 K HA 0.638 4.958 4.320 -0.000 0.000 0.287 159 K C -0.696 175.612 176.600 -0.486 0.000 1.062 159 K CA -0.340 55.305 56.287 -1.070 0.000 0.934 159 K CB 1.141 32.811 32.500 -1.382 0.000 1.027 159 K HN 0.764 nan 8.250 nan 0.000 0.478 160 V N 2.701 122.389 119.914 -0.377 0.000 2.495 160 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 160 V C -2.389 173.588 176.094 -0.195 0.000 1.031 160 V CA -2.522 59.643 62.300 -0.225 0.000 0.871 160 V CB 1.160 32.883 31.823 -0.167 0.000 0.988 160 V HN 0.754 nan 8.190 nan 0.000 0.432 161 P HA 0.417 nan 4.420 nan 0.000 0.282 161 P C -0.460 176.785 177.300 -0.092 0.000 1.262 161 P CA -0.087 62.950 63.100 -0.106 0.000 0.773 161 P CB 1.306 32.957 31.700 -0.082 0.000 0.879 162 I N 4.319 124.842 120.570 -0.079 0.000 2.396 162 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 162 I C 0.727 176.819 176.117 -0.041 0.000 0.999 162 I CA -0.450 60.810 61.300 -0.067 0.000 1.310 162 I CB 0.747 38.719 38.000 -0.046 0.000 1.404 162 I HN 0.222 nan 8.210 nan 0.000 0.496 163 M N 4.860 124.435 119.600 -0.040 0.000 2.602 163 M HA 0.364 4.844 4.480 -0.000 0.000 0.312 163 M C -0.395 175.879 176.300 -0.045 0.000 1.181 163 M CA -0.637 54.636 55.300 -0.045 0.000 0.910 163 M CB 1.930 34.497 32.600 -0.055 0.000 1.723 163 M HN 0.388 nan 8.290 nan 0.000 0.459 164 E N 1.045 121.204 120.200 -0.068 0.000 2.413 164 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 164 E C 0.140 176.694 176.600 -0.078 0.000 1.015 164 E CA 0.073 56.443 56.400 -0.050 0.000 0.916 164 E CB 0.488 30.158 29.700 -0.051 0.000 0.947 164 E HN 0.674 nan 8.360 nan 0.000 0.440 165 N N 1.575 120.286 118.700 0.018 0.000 2.091 165 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 165 N C 1.822 177.349 175.510 0.028 0.000 1.021 165 N CA 1.202 54.269 53.050 0.028 0.000 0.862 165 N CB -0.218 38.311 38.487 0.069 0.000 1.018 165 N HN 0.593 nan 8.380 nan 0.000 0.429 166 H N 0.450 119.537 119.070 0.029 0.000 2.491 166 H HA 0.006 4.562 4.556 -0.000 0.000 0.290 166 H C 1.836 177.186 175.328 0.037 0.000 1.050 166 H CA 0.560 56.627 56.048 0.032 0.000 1.309 166 H CB -0.065 29.713 29.762 0.028 0.000 1.392 166 H HN 0.190 nan 8.280 nan 0.000 0.554 167 I N 1.319 121.580 120.570 -0.515 0.000 2.233 167 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 167 I C 2.765 178.829 176.117 -0.089 0.000 1.093 167 I CA 0.488 61.594 61.300 -0.323 0.000 1.380 167 I CB -1.162 36.644 38.000 -0.323 0.000 1.067 167 I HN 0.325 nan 8.210 nan 0.000 0.413 168 c N 0.612 119.183 118.600 -0.049 0.000 2.446 168 c HA -0.161 4.409 4.570 -0.000 0.000 0.277 168 c C 2.621 176.796 174.090 0.142 0.000 1.275 168 c CA 0.826 57.191 56.329 0.059 0.000 1.727 168 c CB -0.969 41.561 42.510 0.033 0.000 2.010 168 c HN 0.528 nan 8.230 nan 0.000 0.486 169 D N 1.068 121.515 120.400 0.079 0.000 2.123 169 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 169 D C 2.156 178.538 176.300 0.137 0.000 0.992 169 D CA 1.719 55.782 54.000 0.106 0.000 0.833 169 D CB -0.138 40.714 40.800 0.086 0.000 0.954 169 D HN 0.391 nan 8.370 nan 0.000 0.455 170 A N 0.160 123.041 122.820 0.101 0.000 1.933 170 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 170 A C 2.126 179.757 177.584 0.077 0.000 1.175 170 A CA 1.361 53.450 52.037 0.087 0.000 0.628 170 A CB -0.412 18.631 19.000 0.072 0.000 0.814 170 A HN 0.192 nan 8.150 nan 0.000 0.444 171 K N -1.989 118.456 120.400 0.075 0.000 2.217 171 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 171 K C 1.645 178.249 176.600 0.007 0.000 1.051 171 K CA 1.016 57.318 56.287 0.026 0.000 0.952 171 K CB -0.215 32.279 32.500 -0.010 0.000 0.736 171 K HN 0.587 nan 8.250 nan 0.000 0.453 172 Y N 1.342 121.645 120.300 0.005 0.000 2.196 172 Y HA -0.138 4.412 4.550 -0.000 0.000 0.265 172 Y C 0.817 176.738 175.900 0.036 0.000 1.076 172 Y CA 0.673 58.787 58.100 0.023 0.000 1.070 172 Y CB -0.256 38.231 38.460 0.046 0.000 1.009 172 Y HN -0.350 nan 8.280 nan 0.000 0.473 173 V N 1.806 121.738 119.914 0.031 0.000 4.364 173 V HA -0.308 3.812 4.120 -0.000 0.000 0.463 173 V C 0.190 176.307 176.094 0.039 0.000 0.683 173 V CA 0.563 62.880 62.300 0.029 0.000 1.829 173 V CB -1.053 30.785 31.823 0.025 0.000 2.191 173 V HN 0.383 nan 8.190 nan 0.000 0.495 174 R N 4.196 124.717 120.500 0.035 0.000 2.458 174 R HA 0.267 4.607 4.340 -0.000 0.000 0.303 174 R C 1.020 177.347 176.300 0.044 0.000 1.013 174 R CA 0.104 56.230 56.100 0.043 0.000 1.026 174 R CB 0.339 30.662 30.300 0.038 0.000 0.948 174 R HN 0.732 nan 8.270 nan 0.000 0.417 175 I N 3.569 124.177 120.570 0.063 0.000 2.512 175 I HA -0.034 4.136 4.170 -0.000 0.000 0.247 175 I C 0.230 176.404 176.117 0.094 0.000 1.094 175 I CA 0.280 61.628 61.300 0.081 0.000 1.427 175 I CB 0.297 38.368 38.000 0.120 0.000 1.149 175 I HN 0.309 nan 8.210 nan 0.000 0.438 176 V N 4.093 124.029 119.914 0.037 0.000 2.356 176 V HA 0.152 4.272 4.120 -0.000 0.000 0.258 176 V C 0.486 176.603 176.094 0.038 0.000 1.065 176 V CA -0.158 62.148 62.300 0.010 0.000 0.935 176 V CB -0.340 31.439 31.823 -0.073 0.000 1.061 176 V HN 0.239 nan 8.190 nan 0.000 0.484 177 R N 2.586 123.118 120.500 0.053 0.000 2.652 177 R HA 0.203 4.543 4.340 -0.000 0.000 0.271 177 R C 0.705 177.002 176.300 -0.004 0.000 1.129 177 R CA -0.677 55.433 56.100 0.018 0.000 1.200 177 R CB 0.536 30.833 30.300 -0.004 0.000 1.146 177 R HN 0.549 nan 8.270 nan 0.000 0.581 178 D N 0.794 121.181 120.400 -0.021 0.000 2.224 178 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 178 D C 0.877 177.110 176.300 -0.112 0.000 0.965 178 D CA 1.175 55.172 54.000 -0.005 0.000 0.852 178 D CB -0.179 40.667 40.800 0.076 0.000 0.947 178 D HN 0.585 nan 8.370 nan 0.000 0.494 179 D N -0.179 119.983 120.400 -0.397 0.000 2.324 179 D HA -0.060 4.580 4.640 -0.000 0.000 0.235 179 D C 0.590 176.784 176.300 -0.177 0.000 1.095 179 D CA 0.061 53.621 54.000 -0.732 0.000 0.871 179 D CB 0.026 40.075 40.800 -1.252 0.000 0.906 179 D HN 0.186 nan 8.370 nan 0.000 0.522 180 M N 0.336 119.904 119.600 -0.054 0.000 2.705 180 M HA 0.514 4.994 4.480 -0.000 0.000 0.311 180 M C -0.768 175.560 176.300 0.047 0.000 1.214 180 M CA -1.078 54.245 55.300 0.037 0.000 0.920 180 M CB 3.123 35.760 32.600 0.062 0.000 1.687 180 M HN -0.094 nan 8.290 nan 0.000 0.481 181 L N 0.448 121.710 121.223 0.066 0.000 2.422 181 L HA 0.716 5.056 4.340 -0.000 0.000 0.264 181 L C -1.868 175.040 176.870 0.062 0.000 0.984 181 L CA -0.484 54.387 54.840 0.052 0.000 0.819 181 L CB 2.134 44.209 42.059 0.028 0.000 1.330 181 L HN 0.914 nan 8.230 nan 0.000 0.410 182 c N 4.514 123.123 118.600 0.015 0.000 2.408 182 c HA 1.003 5.573 4.570 -0.000 0.000 0.321 182 c C -0.150 173.930 174.090 -0.017 0.000 1.245 182 c CA 0.282 56.624 56.329 0.022 0.000 1.523 182 c CB 0.439 42.938 42.510 -0.019 0.000 2.178 182 c HN 1.044 nan 8.230 nan 0.000 0.488 183 A N 4.056 126.897 122.820 0.034 0.000 2.612 183 A HA 0.975 5.295 4.320 -0.000 0.000 0.293 183 A C -0.122 177.486 177.584 0.039 0.000 1.075 183 A CA 0.380 52.392 52.037 -0.042 0.000 0.680 183 A CB 0.869 19.720 19.000 -0.249 0.000 1.279 183 A HN 2.844 nan 8.150 nan 0.000 0.411 184 G N 0.121 108.908 108.800 -0.022 0.000 2.612 184 G HA2 0.308 4.267 3.960 -0.000 0.000 0.686 184 G HA3 0.308 4.267 3.960 -0.000 0.000 0.686 184 G C -0.769 174.118 174.900 -0.022 0.000 1.274 184 G CA -0.009 45.083 45.100 -0.013 0.000 0.849 184 G HN 2.170 nan 8.290 nan 0.000 0.595 185 N N -3.201 115.482 118.700 -0.028 0.000 3.418 185 N HA 0.593 5.333 4.740 -0.000 0.000 0.316 185 N C 1.131 176.624 175.510 -0.030 0.000 1.601 185 N CA -0.014 53.017 53.050 -0.032 0.000 0.805 185 N CB 0.817 39.281 38.487 -0.038 0.000 1.873 185 N HN 1.049 nan 8.380 nan 0.000 0.615 186 T N -2.244 112.291 114.554 -0.032 0.000 3.155 186 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 186 T C 1.045 175.733 174.700 -0.021 0.000 1.160 186 T CA 0.615 62.698 62.100 -0.028 0.000 1.075 186 T CB -0.402 68.449 68.868 -0.029 0.000 0.921 186 T HN 0.446 nan 8.240 nan 0.000 0.533 187 R N -0.194 120.292 120.500 -0.023 0.000 2.435 187 R HA 0.325 4.665 4.340 -0.000 0.000 0.221 187 R C 0.155 176.442 176.300 -0.022 0.000 0.885 187 R CA -0.196 55.893 56.100 -0.019 0.000 1.018 187 R CB 0.806 31.093 30.300 -0.021 0.000 1.259 187 R HN 0.235 nan 8.270 nan 0.000 0.597 188 R N 1.076 121.558 120.500 -0.030 0.000 2.483 188 R HA 0.356 4.696 4.340 -0.000 0.000 0.303 188 R C -1.514 174.772 176.300 -0.023 0.000 0.987 188 R CA -0.535 55.542 56.100 -0.037 0.000 0.881 188 R CB 1.699 31.956 30.300 -0.072 0.000 1.177 188 R HN -0.120 nan 8.270 nan 0.000 0.451 189 D N 0.557 120.953 120.400 -0.006 0.000 2.710 189 D HA 0.162 4.802 4.640 -0.000 0.000 0.276 189 D C -1.118 175.197 176.300 0.024 0.000 1.267 189 D CA -0.338 53.674 54.000 0.019 0.000 0.772 189 D CB 1.892 42.697 40.800 0.008 0.000 1.299 189 D HN 0.387 nan 8.370 nan 0.000 0.421 190 S N -0.318 115.405 115.700 0.038 0.000 2.654 190 S HA 0.787 5.257 4.470 -0.000 0.000 0.283 190 S C -0.075 174.527 174.600 0.003 0.000 1.180 190 S CA -0.564 57.649 58.200 0.021 0.000 1.021 190 S CB 1.600 64.815 63.200 0.026 0.000 1.018 190 S HN 0.619 nan 8.310 nan 0.000 0.532 191 c N 0.462 119.076 118.600 0.022 0.000 3.235 191 c HA 0.592 5.162 4.570 -0.000 0.000 0.351 191 c C -0.841 173.287 174.090 0.064 0.000 1.520 191 c CA -0.509 55.842 56.329 0.037 0.000 1.474 191 c CB 1.388 43.925 42.510 0.046 0.000 2.019 191 c HN 1.013 nan 8.230 nan 0.000 0.446 192 Q N 0.669 120.516 119.800 0.079 0.000 2.269 192 Q HA 0.396 4.736 4.340 -0.000 0.000 0.300 192 Q C 0.895 176.978 176.000 0.138 0.000 1.070 192 Q CA 1.995 57.864 55.803 0.109 0.000 0.957 192 Q CB 0.012 28.813 28.738 0.106 0.000 1.131 192 Q HN 1.318 nan 8.270 nan 0.000 0.377 193 G N 2.510 111.408 108.800 0.164 0.000 2.278 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.210 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.210 193 G C 0.445 175.499 174.900 0.256 0.000 1.000 193 G CA 0.080 45.320 45.100 0.233 0.000 0.635 193 G HN 0.612 nan 8.290 nan 0.000 0.495 194 D N 1.053 121.546 120.400 0.155 0.000 2.354 194 D HA 0.200 4.840 4.640 -0.000 0.000 0.209 194 D C 1.227 177.568 176.300 0.069 0.000 1.015 194 D CA 0.577 54.645 54.000 0.113 0.000 0.867 194 D CB 0.245 41.077 40.800 0.053 0.000 0.933 194 D HN 0.319 nan 8.370 nan 0.000 0.520 195 S N -0.243 115.500 115.700 0.072 0.000 2.599 195 S HA 0.223 4.693 4.470 -0.000 0.000 0.303 195 S C 1.584 176.158 174.600 -0.044 0.000 1.267 195 S CA 0.977 59.208 58.200 0.052 0.000 1.055 195 S CB 0.766 64.059 63.200 0.154 0.000 0.790 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.301 111.069 108.800 -0.054 0.000 2.284 196 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.247 196 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.247 196 G C 0.498 175.393 174.900 -0.007 0.000 1.012 196 G CA 0.110 45.166 45.100 -0.074 0.000 0.618 196 G HN 1.157 nan 8.290 nan 0.000 0.521 197 G N 1.137 109.951 108.800 0.023 0.000 2.684 197 G HA2 0.544 4.504 3.960 -0.000 0.000 0.255 197 G HA3 0.544 4.504 3.960 -0.000 0.000 0.255 197 G C -1.837 173.100 174.900 0.062 0.000 1.219 197 G CA 0.040 45.171 45.100 0.052 0.000 0.901 197 G HN 0.462 nan 8.290 nan 0.000 0.548 198 P HA 0.390 nan 4.420 nan 0.000 0.285 198 P C -1.265 176.041 177.300 0.010 0.000 1.269 198 P CA -0.664 62.458 63.100 0.037 0.000 0.844 198 P CB 2.125 33.848 31.700 0.037 0.000 1.094 199 L N 3.565 124.767 121.223 -0.034 0.000 2.372 199 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 199 L C -0.888 175.910 176.870 -0.121 0.000 0.989 199 L CA -0.869 53.893 54.840 -0.131 0.000 0.841 199 L CB 1.134 42.988 42.059 -0.341 0.000 1.225 199 L HN 0.224 nan 8.230 nan 0.000 0.414 200 V N 1.833 121.754 119.914 0.011 0.000 2.628 200 V HA 0.825 4.945 4.120 -0.000 0.000 0.306 200 V C -0.429 175.916 176.094 0.417 0.000 1.045 200 V CA -0.588 61.825 62.300 0.187 0.000 0.905 200 V CB 1.328 33.361 31.823 0.349 0.000 0.997 200 V HN 0.846 nan 8.190 nan 0.000 0.436 201 c N 3.831 122.654 118.600 0.371 0.000 2.563 201 c HA 0.635 5.205 4.570 -0.000 0.000 0.314 201 c C -0.113 174.109 174.090 0.219 0.000 1.199 201 c CA -0.817 55.723 56.329 0.351 0.000 1.564 201 c CB 1.596 44.258 42.510 0.253 0.000 2.173 201 c HN 0.904 nan 8.230 nan 0.000 0.485 202 K N 2.118 122.429 120.400 -0.148 0.000 2.285 202 K HA 0.435 4.755 4.320 -0.000 0.000 0.286 202 K C 0.296 176.780 176.600 -0.195 0.000 1.072 202 K CA 0.192 56.146 56.287 -0.554 0.000 0.913 202 K CB 1.017 32.950 32.500 -0.944 0.000 1.067 202 K HN 0.605 nan 8.250 nan 0.000 0.479 203 V N 2.480 122.320 119.914 -0.124 0.000 3.114 203 V HA 0.045 4.165 4.120 -0.000 0.000 0.202 203 V C 0.733 176.777 176.094 -0.083 0.000 1.211 203 V CA 0.174 62.438 62.300 -0.061 0.000 1.339 203 V CB -0.102 31.707 31.823 -0.022 0.000 1.128 203 V HN 0.608 nan 8.190 nan 0.000 0.502 204 N N 0.873 119.534 118.700 -0.065 0.000 3.209 204 N HA 0.300 5.040 4.740 -0.000 0.000 0.309 204 N C 0.971 176.444 175.510 -0.062 0.000 1.384 204 N CA 0.929 53.945 53.050 -0.056 0.000 1.173 204 N CB 0.397 38.862 38.487 -0.036 0.000 1.460 204 N HN 0.840 nan 8.380 nan 0.000 0.534 205 G N -0.181 108.555 108.800 -0.105 0.000 2.205 205 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 205 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 205 G C 0.309 175.143 174.900 -0.110 0.000 0.980 205 G CA 0.446 45.482 45.100 -0.107 0.000 0.632 205 G HN 0.423 nan 8.290 nan 0.000 0.533 206 T N -0.028 114.470 114.554 -0.093 0.000 2.895 206 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 206 T C -0.482 174.197 174.700 -0.035 0.000 1.014 206 T CA -0.314 61.784 62.100 -0.003 0.000 1.037 206 T CB 1.303 70.201 68.868 0.051 0.000 1.006 206 T HN 0.288 nan 8.240 nan 0.000 0.468 207 W N 2.505 123.890 121.300 0.141 0.000 2.351 207 W HA 0.612 5.272 4.660 -0.000 0.000 0.311 207 W C -0.559 175.981 176.519 0.034 0.000 1.168 207 W CA -0.685 56.748 57.345 0.146 0.000 1.200 207 W CB 0.599 30.220 29.460 0.268 0.000 1.221 207 W HN 0.269 nan 8.180 nan 0.000 0.519 208 L N 2.804 124.206 121.223 0.299 0.000 2.365 208 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 208 L C -0.014 176.906 176.870 0.084 0.000 1.000 208 L CA -1.199 53.753 54.840 0.186 0.000 0.819 208 L CB 1.883 44.126 42.059 0.306 0.000 1.284 208 L HN 0.329 nan 8.230 nan 0.000 0.418 209 Q N 1.548 121.322 119.800 -0.043 0.000 2.344 209 Q HA 0.275 4.615 4.340 -0.000 0.000 0.253 209 Q C 0.535 176.438 176.000 -0.162 0.000 1.050 209 Q CA -0.043 55.684 55.803 -0.128 0.000 0.912 209 Q CB 1.505 30.150 28.738 -0.155 0.000 1.258 209 Q HN 0.864 nan 8.270 nan 0.000 0.443 210 A N 3.426 125.996 122.820 -0.416 0.000 1.975 210 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 210 A C 0.780 178.155 177.584 -0.347 0.000 1.170 210 A CA 1.086 52.646 52.037 -0.794 0.000 0.656 210 A CB 0.265 18.284 19.000 -1.636 0.000 0.821 210 A HN 0.734 nan 8.150 nan 0.000 0.449 211 G N -2.275 106.390 108.800 -0.225 0.000 2.727 211 G HA2 0.509 4.468 3.960 -0.000 0.000 0.289 211 G HA3 0.509 4.468 3.960 -0.000 0.000 0.289 211 G C -1.711 173.233 174.900 0.074 0.000 1.418 211 G CA -0.273 44.804 45.100 -0.038 0.000 0.818 211 G HN 0.334 nan 8.290 nan 0.000 0.486 212 V N 0.549 120.566 119.914 0.172 0.000 2.483 212 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 212 V C 0.261 176.456 176.094 0.169 0.000 1.027 212 V CA -0.742 61.644 62.300 0.143 0.000 0.855 212 V CB 1.539 33.407 31.823 0.075 0.000 0.995 212 V HN 0.632 nan 8.190 nan 0.000 0.424 213 V N 4.191 124.184 119.914 0.131 0.000 2.506 213 V HA 0.028 4.148 4.120 -0.000 0.000 0.296 213 V C 1.069 177.114 176.094 -0.081 0.000 1.004 213 V CA 1.358 63.579 62.300 -0.133 0.000 1.150 213 V CB 0.594 32.381 31.823 -0.061 0.000 0.911 213 V HN 1.084 nan 8.190 nan 0.000 0.476 214 S N 5.194 120.788 115.700 -0.176 0.000 3.037 214 S HA 0.420 4.890 4.470 -0.000 0.000 0.173 214 S C 0.029 174.727 174.600 0.163 0.000 0.681 214 S CA -0.012 58.258 58.200 0.117 0.000 0.807 214 S CB 0.503 63.828 63.200 0.209 0.000 0.789 214 S HN 0.867 nan 8.310 nan 0.000 0.637 215 W N 0.435 121.634 121.300 -0.167 0.000 3.274 215 W HA 0.724 5.384 4.660 -0.000 0.000 0.353 215 W C -0.298 176.150 176.519 -0.118 0.000 1.147 215 W CA -0.409 56.845 57.345 -0.151 0.000 1.054 215 W CB 0.255 29.624 29.460 -0.152 0.000 1.510 215 W HN 0.782 nan 8.180 nan 0.000 0.602 216 G N 0.119 108.968 108.800 0.081 0.000 2.340 216 G HA2 0.270 4.230 3.960 -0.000 0.000 0.300 216 G HA3 0.270 4.230 3.960 -0.000 0.000 0.300 216 G C -2.030 173.009 174.900 0.231 0.000 1.488 216 G CA -0.837 44.226 45.100 -0.062 0.000 0.878 216 G HN 0.808 nan 8.290 nan 0.000 0.618 220 c N 1.067 119.675 118.600 0.013 0.000 2.975 220 c HA 0.793 5.363 4.570 -0.000 0.000 0.234 220 c C -0.317 173.770 174.090 -0.005 0.000 1.666 220 c CA -0.651 55.681 56.329 0.004 0.000 1.534 220 c CB -1.291 41.228 42.510 0.015 0.000 2.642 220 c HN 0.585 nan 8.230 nan 0.000 0.516 221 Q N -0.108 119.668 119.800 -0.041 0.000 2.896 221 Q HA 0.127 4.467 4.340 -0.000 0.000 0.241 221 Q C -3.151 172.800 176.000 -0.082 0.000 0.999 221 Q CA -0.763 55.008 55.803 -0.054 0.000 0.912 221 Q CB 0.554 29.259 28.738 -0.055 0.000 2.012 221 Q HN 0.022 nan 8.270 nan 0.000 0.489 222 P HA 0.007 nan 4.420 nan 0.000 0.258 222 P C -0.159 177.065 177.300 -0.127 0.000 1.172 222 P CA 1.024 64.075 63.100 -0.081 0.000 0.762 222 P CB 0.042 31.706 31.700 -0.060 0.000 0.764 223 N N 1.446 120.066 118.700 -0.133 0.000 2.782 223 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 223 N C -0.457 174.826 175.510 -0.378 0.000 1.101 223 N CA 0.171 53.110 53.050 -0.184 0.000 0.764 223 N CB -0.426 37.968 38.487 -0.155 0.000 1.122 223 N HN 0.393 nan 8.380 nan 0.000 0.561 224 R N -0.387 119.893 120.500 -0.367 0.000 2.655 224 R HA 0.247 4.587 4.340 -0.000 0.000 0.261 224 R C -2.665 173.531 176.300 -0.172 0.000 1.624 224 R CA -1.066 54.656 56.100 -0.631 0.000 1.655 224 R CB 0.758 30.756 30.300 -0.503 0.000 1.356 224 R HN 0.182 nan 8.270 nan 0.000 0.684 225 P HA 0.028 nan 4.420 nan 0.000 0.270 225 P C 0.541 177.878 177.300 0.063 0.000 1.223 225 P CA 0.032 63.162 63.100 0.051 0.000 0.785 225 P CB 0.855 32.587 31.700 0.053 0.000 0.923 226 G N 1.653 110.461 108.800 0.012 0.000 2.491 226 G HA2 0.371 4.331 3.960 -0.000 0.000 0.242 226 G HA3 0.371 4.331 3.960 -0.000 0.000 0.242 226 G C -0.331 174.466 174.900 -0.172 0.000 1.266 226 G CA -0.344 44.696 45.100 -0.101 0.000 0.844 226 G HN 0.378 nan 8.290 nan 0.000 0.571 227 I N 1.228 121.474 120.570 -0.541 0.000 2.406 227 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 227 I C -1.008 174.824 176.117 -0.475 0.000 0.999 227 I CA -1.191 59.783 61.300 -0.543 0.000 1.124 227 I CB 1.284 38.556 38.000 -1.213 0.000 1.289 227 I HN 0.339 nan 8.210 nan 0.000 0.441 228 Y N 2.585 122.789 120.300 -0.160 0.000 2.485 228 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 228 Y C 0.861 176.760 175.900 -0.001 0.000 0.998 228 Y CA -1.056 57.008 58.100 -0.059 0.000 1.059 228 Y CB 1.411 39.828 38.460 -0.070 0.000 1.234 228 Y HN 0.412 nan 8.280 nan 0.000 0.461 229 T N 2.922 117.584 114.554 0.180 0.000 2.888 229 T HA 0.101 4.451 4.350 -0.000 0.000 0.301 229 T C 0.293 175.094 174.700 0.168 0.000 1.001 229 T CA -0.412 61.783 62.100 0.159 0.000 1.147 229 T CB 0.022 68.960 68.868 0.117 0.000 0.931 229 T HN 0.427 nan 8.240 nan 0.000 0.541 230 R N 3.760 124.357 120.500 0.161 0.000 2.309 230 R HA 0.167 4.507 4.340 -0.000 0.000 0.331 230 R C 1.040 177.477 176.300 0.228 0.000 1.116 230 R CA -0.275 55.918 56.100 0.154 0.000 0.970 230 R CB -0.152 30.226 30.300 0.129 0.000 1.024 230 R HN 0.535 nan 8.270 nan 0.000 0.472 231 V N 3.200 123.225 119.914 0.184 0.000 2.380 231 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 231 V C 2.342 178.570 176.094 0.224 0.000 1.063 231 V CA 2.474 64.900 62.300 0.210 0.000 1.055 231 V CB -0.705 31.190 31.823 0.121 0.000 0.657 231 V HN 0.948 nan 8.190 nan 0.000 0.455 232 T N -2.589 112.092 114.554 0.213 0.000 2.929 232 T HA -0.270 4.080 4.350 -0.000 0.000 0.271 232 T C 1.773 176.542 174.700 0.115 0.000 1.085 232 T CA 1.593 63.795 62.100 0.170 0.000 1.125 232 T CB -0.576 68.399 68.868 0.179 0.000 0.874 232 T HN 0.509 nan 8.240 nan 0.000 0.494 233 Y N 0.967 121.237 120.300 -0.050 0.000 2.439 233 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 233 Y C 0.984 176.612 175.900 -0.453 0.000 1.130 233 Y CA 0.346 58.273 58.100 -0.288 0.000 1.254 233 Y CB -0.003 38.189 38.460 -0.446 0.000 1.000 233 Y HN 0.282 nan 8.280 nan 0.000 0.554 234 Y N -1.435 119.028 120.300 0.272 0.000 2.584 234 Y HA 0.166 4.716 4.550 -0.000 0.000 0.254 234 Y C 1.586 177.595 175.900 0.182 0.000 1.177 234 Y CA -0.430 57.828 58.100 0.264 0.000 1.216 234 Y CB -0.224 38.407 38.460 0.285 0.000 1.172 234 Y HN -0.015 nan 8.280 nan 0.000 0.529 235 L N -0.158 121.147 121.223 0.137 0.000 2.021 235 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 235 L C 1.778 178.543 176.870 -0.175 0.000 1.074 235 L CA 1.642 56.437 54.840 -0.075 0.000 0.760 235 L CB -0.272 41.766 42.059 -0.035 0.000 0.889 235 L HN 0.214 nan 8.230 nan 0.000 0.433 236 D N -1.107 119.279 120.400 -0.023 0.000 2.123 236 D HA -0.248 4.391 4.640 -0.000 0.000 0.196 236 D C 1.650 177.800 176.300 -0.249 0.000 0.992 236 D CA 1.220 55.184 54.000 -0.060 0.000 0.833 236 D CB -0.288 40.492 40.800 -0.033 0.000 0.954 236 D HN 0.456 nan 8.370 nan 0.000 0.455 237 W N 1.591 122.746 121.300 -0.242 0.000 2.355 237 W HA -0.087 4.573 4.660 -0.000 0.000 0.309 237 W C 2.112 178.542 176.519 -0.148 0.000 1.206 237 W CA 1.071 58.265 57.345 -0.251 0.000 1.284 237 W CB -0.504 29.025 29.460 0.115 0.000 1.145 237 W HN -0.126 nan 8.180 nan 0.000 0.502 238 I N -0.249 120.226 120.570 -0.158 0.000 2.208 238 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 238 I C 1.890 177.768 176.117 -0.399 0.000 1.097 238 I CA 1.901 62.968 61.300 -0.388 0.000 1.363 238 I CB -0.927 36.924 38.000 -0.248 0.000 1.051 238 I HN 0.063 nan 8.210 nan 0.000 0.413 239 H N -1.203 117.725 119.070 -0.237 0.000 2.563 239 H HA -0.055 4.501 4.556 -0.000 0.000 0.272 239 H C 1.592 176.801 175.328 -0.199 0.000 1.005 239 H CA 0.255 56.181 56.048 -0.203 0.000 1.171 239 H CB -0.128 29.571 29.762 -0.104 0.000 1.351 239 H HN 0.489 nan 8.280 nan 0.000 0.602 240 H N -1.467 117.370 119.070 -0.387 0.000 2.548 240 H HA -0.041 4.515 4.556 -0.000 0.000 0.268 240 H C 0.739 175.537 175.328 -0.885 0.000 0.975 240 H CA 0.462 56.132 56.048 -0.629 0.000 1.195 240 H CB 0.624 29.879 29.762 -0.845 0.000 1.397 240 H HN 0.435 nan 8.280 nan 0.000 0.572 241 Y N -1.109 118.957 120.300 -0.389 0.000 2.701 241 Y HA 0.151 4.701 4.550 -0.000 0.000 0.275 241 Y C 0.663 176.056 175.900 -0.845 0.000 1.133 241 Y CA -0.196 57.546 58.100 -0.597 0.000 1.241 241 Y CB 0.671 38.611 38.460 -0.866 0.000 1.389 241 Y HN -0.206 nan 8.280 nan 0.000 0.486 242 V N 3.794 123.265 119.914 -0.739 0.000 2.432 242 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 242 V C -2.215 173.687 176.094 -0.319 0.000 1.043 242 V CA -2.121 59.701 62.300 -0.797 0.000 0.925 242 V CB 0.891 32.318 31.823 -0.660 0.000 0.985 242 V HN -0.053 nan 8.190 nan 0.000 0.466 243 P HA 0.197 nan 4.420 nan 0.000 0.269 243 P C -0.320 176.960 177.300 -0.033 0.000 1.215 243 P CA -0.216 62.828 63.100 -0.093 0.000 0.780 243 P CB 0.673 32.370 31.700 -0.005 0.000 0.898 244 K N 0.000 120.352 120.400 -0.080 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 244 K CB 0.000 32.344 32.500 -0.261 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543