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 2fs9_1_D 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 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 17 V N 3.635 123.556 119.914 0.011 0.000 2.398 17 V HA 0.685 4.805 4.120 0.000 0.000 0.286 17 V C 1.012 177.109 176.094 0.006 0.000 1.026 17 V CA 0.284 62.591 62.300 0.012 0.000 0.868 17 V CB 1.293 33.121 31.823 0.008 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.443 18 G N 3.540 112.346 108.800 0.011 0.000 2.246 18 G HA2 -0.090 3.870 3.960 0.000 0.000 0.273 18 G HA3 -0.090 3.870 3.960 0.000 0.000 0.273 18 G C 0.378 175.288 174.900 0.017 0.000 1.055 18 G CA 0.367 45.472 45.100 0.009 0.000 0.851 18 G HN 1.331 nan 8.290 nan 0.000 0.500 19 G N -1.059 107.760 108.800 0.032 0.000 3.211 19 G HA2 0.926 4.886 3.960 0.000 0.000 0.167 19 G HA3 0.926 4.886 3.960 0.000 0.000 0.167 19 G C -0.255 174.688 174.900 0.071 0.000 1.212 19 G CA 0.360 45.497 45.100 0.062 0.000 0.928 19 G HN 1.300 nan 8.290 nan 0.000 0.607 20 Q N -1.354 118.499 119.800 0.089 0.000 2.685 20 Q HA 0.447 4.787 4.340 0.000 0.000 0.301 20 Q C -1.262 174.773 176.000 0.059 0.000 0.924 20 Q CA -0.852 54.995 55.803 0.073 0.000 0.755 20 Q CB 1.604 30.393 28.738 0.086 0.000 1.470 20 Q HN 0.470 nan 8.270 nan 0.000 0.434 21 E N 0.208 120.434 120.200 0.043 0.000 2.414 21 E HA 0.303 4.653 4.350 0.000 0.000 0.263 21 E C -0.816 175.796 176.600 0.019 0.000 1.000 21 E CA 0.183 56.595 56.400 0.020 0.000 0.914 21 E CB 0.717 30.434 29.700 0.028 0.000 0.948 21 E HN 0.534 nan 8.360 nan 0.000 0.444 22 A N 5.615 128.435 122.820 -0.001 0.000 2.354 22 A HA 0.395 4.715 4.320 0.000 0.000 0.269 22 A C -2.298 175.238 177.584 -0.081 0.000 1.109 22 A CA -1.437 50.610 52.037 0.016 0.000 0.800 22 A CB 0.411 19.494 19.000 0.137 0.000 1.045 22 A HN 0.486 nan 8.150 nan 0.000 0.489 23 P HA 0.117 nan 4.420 nan 0.000 0.269 23 P C 0.850 178.022 177.300 -0.213 0.000 1.209 23 P CA -0.252 62.745 63.100 -0.172 0.000 0.776 23 P CB 0.503 32.067 31.700 -0.227 0.000 0.876 24 R N 1.970 122.394 120.500 -0.126 0.000 2.159 24 R HA -0.140 4.201 4.340 0.000 0.000 0.237 24 R C 1.486 177.663 176.300 -0.205 0.000 1.131 24 R CA 2.080 58.129 56.100 -0.084 0.000 0.982 24 R CB -0.377 29.946 30.300 0.039 0.000 0.868 24 R HN 0.583 nan 8.270 nan 0.000 0.453 25 S N -0.615 114.932 115.700 -0.255 0.000 2.593 25 S HA 0.125 4.595 4.470 0.000 0.000 0.217 25 S C 0.144 174.405 174.600 -0.564 0.000 0.966 25 S CA -0.236 57.767 58.200 -0.327 0.000 0.914 25 S CB 0.186 63.257 63.200 -0.216 0.000 0.776 25 S HN 0.130 nan 8.310 nan 0.000 0.523 26 K N 0.421 120.357 120.400 -0.773 0.000 2.156 26 K HA 0.327 4.647 4.320 0.000 0.000 0.250 26 K C -0.933 174.859 176.600 -1.346 0.000 0.955 26 K CA -0.860 54.623 56.287 -1.340 0.000 0.855 26 K CB 0.793 32.152 32.500 -1.901 0.000 1.101 26 K HN 0.460 nan 8.250 nan 0.000 0.434 27 W N 0.773 121.386 121.300 -1.145 0.000 5.721 27 W HA -0.112 4.548 4.660 0.000 0.000 0.406 27 W C -1.634 174.037 176.519 -1.413 0.000 1.576 27 W CA -0.681 55.723 57.345 -1.568 0.000 0.977 27 W CB -1.635 27.270 29.460 -0.926 0.000 2.771 27 W HN 0.533 nan 8.180 nan 0.000 1.435 28 P HA -0.149 nan 4.420 nan 0.000 0.239 28 P C 1.025 178.005 177.300 -0.533 0.000 1.184 28 P CA 1.942 64.538 63.100 -0.840 0.000 0.760 28 P CB -0.237 30.918 31.700 -0.908 0.000 0.884 29 W N -1.038 120.145 121.300 -0.195 0.000 3.107 29 W HA 0.412 5.072 4.660 0.000 0.000 0.293 29 W C 0.594 177.101 176.519 -0.020 0.000 1.239 29 W CA -0.622 56.673 57.345 -0.084 0.000 1.653 29 W CB -1.431 28.003 29.460 -0.044 0.000 1.068 29 W HN -0.197 nan 8.180 nan 0.000 0.615 30 Q N 2.340 122.133 119.800 -0.012 0.000 2.315 30 Q HA 0.290 4.630 4.340 0.000 0.000 0.289 30 Q C -0.775 175.332 176.000 0.178 0.000 1.044 30 Q CA 0.506 56.359 55.803 0.084 0.000 0.920 30 Q CB 0.842 29.503 28.738 -0.128 0.000 1.214 30 Q HN 0.130 nan 8.270 nan 0.000 0.392 31 V N 3.036 123.094 119.914 0.239 0.000 2.962 31 V HA 0.594 4.714 4.120 0.000 0.000 0.313 31 V C -0.870 175.420 176.094 0.327 0.000 1.099 31 V CA -0.755 61.688 62.300 0.238 0.000 0.971 31 V CB 2.362 34.270 31.823 0.143 0.000 1.028 31 V HN 0.806 nan 8.190 nan 0.000 0.430 32 S N 3.266 119.081 115.700 0.191 0.000 2.473 32 S HA 0.746 5.216 4.470 0.000 0.000 0.307 32 S C -1.167 173.384 174.600 -0.082 0.000 1.094 32 S CA -0.483 57.782 58.200 0.108 0.000 1.070 32 S CB 0.920 63.988 63.200 -0.221 0.000 1.019 32 S HN 0.435 nan 8.310 nan 0.000 0.480 33 L N 5.280 126.316 121.223 -0.311 0.000 2.292 33 L HA 0.632 4.972 4.340 0.000 0.000 0.284 33 L C 0.323 176.956 176.870 -0.396 0.000 1.065 33 L CA 0.006 54.574 54.840 -0.454 0.000 0.806 33 L CB 1.061 42.590 42.059 -0.883 0.000 1.175 33 L HN 0.602 nan 8.230 nan 0.000 0.431 34 R N 2.317 122.886 120.500 0.115 0.000 2.599 34 R HA 0.666 5.006 4.340 0.000 0.000 0.295 34 R C -1.118 175.610 176.300 0.713 0.000 0.963 34 R CA -0.816 55.536 56.100 0.420 0.000 0.883 34 R CB 2.158 32.700 30.300 0.404 0.000 1.171 34 R HN 0.352 nan 8.270 nan 0.000 0.450 35 V N 2.566 122.810 119.914 0.549 0.000 2.513 35 V HA 0.245 4.365 4.120 0.000 0.000 0.299 35 V C -0.528 175.505 176.094 -0.101 0.000 1.035 35 V CA -0.823 61.598 62.300 0.201 0.000 0.889 35 V CB 1.422 33.139 31.823 -0.175 0.000 0.988 35 V HN 0.808 nan 8.190 nan 0.000 0.440 36 H N 6.493 125.236 119.070 -0.545 0.000 3.091 36 H HA 0.210 4.766 4.556 0.000 0.000 0.289 36 H C -0.160 174.771 175.328 -0.661 0.000 0.995 36 H CA 0.492 55.828 56.048 -1.187 0.000 1.461 36 H CB -0.233 28.946 29.762 -0.972 0.000 1.510 36 H HN 0.726 nan 8.280 nan 0.000 0.546 37 Y N 2.065 122.197 120.300 -0.279 0.000 3.137 37 Y HA -0.179 4.371 4.550 0.000 0.000 0.348 37 Y C -0.299 175.503 175.900 -0.165 0.000 1.275 37 Y CA -0.854 57.141 58.100 -0.175 0.000 1.516 37 Y CB 0.024 38.420 38.460 -0.108 0.000 1.268 37 Y HN 0.617 nan 8.280 nan 0.000 0.644 38 W N 5.259 126.585 121.300 0.044 0.000 2.688 38 W HA 0.193 4.853 4.660 0.000 0.000 0.402 38 W C 0.394 176.950 176.519 0.062 0.000 1.188 38 W CA -0.284 57.083 57.345 0.035 0.000 1.561 38 W CB -0.065 29.480 29.460 0.142 0.000 1.653 38 W HN 0.530 nan 8.180 nan 0.000 0.442 39 M N 2.921 122.459 119.600 -0.102 0.000 2.250 39 M HA 0.163 4.643 4.480 0.000 0.000 0.344 39 M C 0.219 176.689 176.300 0.283 0.000 1.150 39 M CA -0.554 54.745 55.300 -0.002 0.000 1.147 39 M CB 0.605 32.958 32.600 -0.411 0.000 1.498 39 M HN 0.400 nan 8.290 nan 0.000 0.461 40 H N 4.307 123.522 119.070 0.243 0.000 2.767 40 H HA 0.229 4.785 4.556 0.000 0.000 0.316 40 H C -0.387 175.016 175.328 0.125 0.000 1.059 40 H CA 0.297 56.373 56.048 0.047 0.000 1.461 40 H CB 0.378 30.056 29.762 -0.140 0.000 1.475 40 H HN 0.614 nan 8.280 nan 0.000 0.531 41 F N 0.936 120.614 119.950 -0.453 0.000 2.778 41 F HA 0.435 4.962 4.527 0.000 0.000 0.314 41 F C -0.324 175.280 175.800 -0.326 0.000 1.073 41 F CA -0.715 57.128 58.000 -0.262 0.000 1.218 41 F CB 0.001 38.925 39.000 -0.126 0.000 1.037 41 F HN 0.435 nan 8.300 nan 0.000 0.594 42 c N 0.412 118.299 118.600 -1.188 0.000 3.321 42 c HA 0.791 5.361 4.570 0.000 0.000 0.329 42 c C 0.593 174.375 174.090 -0.512 0.000 1.394 42 c CA -0.516 55.421 56.329 -0.652 0.000 1.291 42 c CB 1.217 43.432 42.510 -0.492 0.000 1.606 42 c HN 0.689 nan 8.230 nan 0.000 0.463 43 G N -0.327 108.407 108.800 -0.109 0.000 2.552 43 G HA2 0.835 4.795 3.960 0.000 0.000 0.318 43 G HA3 0.835 4.795 3.960 0.000 0.000 0.318 43 G C -0.331 174.570 174.900 0.001 0.000 1.240 43 G CA 0.178 45.327 45.100 0.082 0.000 1.002 43 G HN 1.432 nan 8.290 nan 0.000 0.493 44 G N -1.591 107.253 108.800 0.074 0.000 2.548 44 G HA2 0.668 4.629 3.960 0.000 0.000 0.301 44 G HA3 0.668 4.629 3.960 0.000 0.000 0.301 44 G C -0.979 173.995 174.900 0.123 0.000 1.349 44 G CA 0.367 45.506 45.100 0.064 0.000 0.792 44 G HN 1.588 nan 8.290 nan 0.000 0.481 45 S N -1.299 114.478 115.700 0.128 0.000 2.546 45 S HA 0.648 5.118 4.470 0.000 0.000 0.274 45 S C -1.416 173.291 174.600 0.178 0.000 1.121 45 S CA -0.696 57.613 58.200 0.180 0.000 0.887 45 S CB 1.986 65.257 63.200 0.117 0.000 1.094 45 S HN 1.178 nan 8.310 nan 0.000 0.474 46 L N 3.141 124.499 121.223 0.226 0.000 2.268 46 L HA 0.525 4.865 4.340 0.000 0.000 0.289 46 L C 0.465 177.466 176.870 0.219 0.000 1.064 46 L CA -0.414 54.558 54.840 0.219 0.000 0.824 46 L CB 0.226 42.410 42.059 0.210 0.000 1.202 46 L HN 0.825 nan 8.230 nan 0.000 0.433 47 I N 0.987 121.692 120.570 0.226 0.000 3.976 47 I HA 0.430 4.600 4.170 0.000 0.000 0.337 47 I C -0.243 176.056 176.117 0.304 0.000 1.359 47 I CA -0.391 61.032 61.300 0.206 0.000 1.098 47 I CB -0.178 37.915 38.000 0.155 0.000 1.027 47 I HN 0.702 nan 8.210 nan 0.000 0.394 48 H N -0.426 118.773 119.070 0.216 0.000 3.093 48 H HA 0.233 4.789 4.556 0.000 0.000 0.312 48 H C -2.721 172.744 175.328 0.229 0.000 1.213 48 H CA -0.619 55.571 56.048 0.237 0.000 1.366 48 H CB 1.435 31.385 29.762 0.313 0.000 1.998 48 H HN -0.325 nan 8.280 nan 0.000 0.522 49 P HA -0.188 nan 4.420 nan 0.000 0.219 49 P C 0.456 177.846 177.300 0.150 0.000 1.145 49 P CA 1.642 64.733 63.100 -0.015 0.000 0.813 49 P CB 0.242 31.853 31.700 -0.148 0.000 0.771 50 Q N -3.390 116.669 119.800 0.432 0.000 2.093 50 Q HA 0.151 4.491 4.340 0.000 0.000 0.217 50 Q C -1.089 174.829 176.000 -0.136 0.000 0.785 50 Q CA -0.250 55.643 55.803 0.150 0.000 1.038 50 Q CB 0.476 29.279 28.738 0.107 0.000 1.190 50 Q HN 0.080 nan 8.270 nan 0.000 0.468 51 W N -0.241 121.181 121.300 0.204 0.000 3.022 51 W HA 0.582 5.242 4.660 0.000 0.000 0.335 51 W C -1.075 175.506 176.519 0.105 0.000 1.133 51 W CA -0.685 56.724 57.345 0.106 0.000 1.219 51 W CB 1.589 31.081 29.460 0.052 0.000 1.409 51 W HN -0.308 nan 8.180 nan 0.000 0.507 52 V N 4.161 124.253 119.914 0.295 0.000 2.495 52 V HA 0.465 4.585 4.120 0.000 0.000 0.298 52 V C -0.855 175.358 176.094 0.200 0.000 1.031 52 V CA -1.063 61.358 62.300 0.201 0.000 0.871 52 V CB 1.570 33.464 31.823 0.117 0.000 0.988 52 V HN 0.397 nan 8.190 nan 0.000 0.432 53 L N 4.772 126.091 121.223 0.159 0.000 2.295 53 L HA 0.843 5.183 4.340 0.000 0.000 0.285 53 L C -0.024 176.894 176.870 0.080 0.000 1.035 53 L CA 1.028 55.947 54.840 0.131 0.000 0.806 53 L CB 1.699 43.827 42.059 0.115 0.000 1.214 53 L HN 0.842 nan 8.230 nan 0.000 0.426 54 T N 3.089 117.673 114.554 0.050 0.000 2.654 54 T HA 0.836 5.186 4.350 0.000 0.000 0.289 54 T C -1.203 173.452 174.700 -0.076 0.000 1.062 54 T CA -0.082 62.009 62.100 -0.015 0.000 1.041 54 T CB 1.168 70.014 68.868 -0.037 0.000 1.417 54 T HN 0.872 nan 8.240 nan 0.000 0.510 55 A N 0.454 123.175 122.820 -0.165 0.000 2.310 55 A HA 0.739 5.059 4.320 0.000 0.000 0.299 55 A C 1.444 178.777 177.584 -0.417 0.000 1.147 55 A CA 0.194 52.065 52.037 -0.278 0.000 0.818 55 A CB 0.416 19.220 19.000 -0.326 0.000 1.096 55 A HN 1.177 nan 8.150 nan 0.000 0.495 56 A N 1.173 123.640 122.820 -0.588 0.000 1.933 56 A HA -0.171 4.149 4.320 0.000 0.000 0.218 56 A C 1.763 178.841 177.584 -0.844 0.000 1.175 56 A CA 1.821 53.346 52.037 -0.854 0.000 0.628 56 A CB -1.001 17.099 19.000 -1.500 0.000 0.814 56 A HN 1.096 nan 8.150 nan 0.000 0.444 57 H N -2.015 116.640 119.070 -0.692 0.000 2.559 57 H HA -0.019 4.537 4.556 0.000 0.000 0.273 57 H C 1.680 176.992 175.328 -0.026 0.000 1.000 57 H CA 1.191 57.157 56.048 -0.136 0.000 1.195 57 H CB -0.652 29.171 29.762 0.101 0.000 1.368 57 H HN 0.422 nan 8.280 nan 0.000 0.592 58 c N 1.320 119.642 118.600 -0.464 0.000 2.464 58 c HA 0.128 4.698 4.570 0.000 0.000 0.278 58 c C 1.449 175.571 174.090 0.053 0.000 1.375 58 c CA 0.349 56.598 56.329 -0.134 0.000 1.761 58 c CB -0.354 42.080 42.510 -0.128 0.000 1.944 58 c HN 0.532 nan 8.230 nan 0.000 0.509 59 V N -1.769 118.127 119.914 -0.030 0.000 3.046 59 V HA 0.499 4.619 4.120 0.000 0.000 0.316 59 V C -0.490 175.606 176.094 0.003 0.000 1.104 59 V CA -0.952 61.348 62.300 -0.001 0.000 1.006 59 V CB 0.813 32.652 31.823 0.027 0.000 1.058 59 V HN 0.114 nan 8.190 nan 0.000 0.440 60 D N 0.876 121.274 120.400 -0.004 0.000 4.368 60 D HA -0.139 4.502 4.640 0.000 0.000 0.202 60 D C 0.887 177.197 176.300 0.018 0.000 1.209 60 D CA 0.542 54.545 54.000 0.004 0.000 0.766 60 D CB 0.361 41.159 40.800 -0.003 0.000 1.226 60 D HN 0.559 nan 8.370 nan 0.000 0.663 61 L N 4.829 126.065 121.223 0.021 0.000 2.089 61 L HA -0.211 4.129 4.340 0.000 0.000 0.213 61 L C 2.639 179.542 176.870 0.054 0.000 1.079 61 L CA 2.243 57.102 54.840 0.031 0.000 0.758 61 L CB -0.988 41.079 42.059 0.013 0.000 0.891 61 L HN 0.641 nan 8.230 nan 0.000 0.433 62 A N -0.525 122.321 122.820 0.044 0.000 1.948 62 A HA -0.204 4.116 4.320 0.000 0.000 0.220 62 A C 2.313 179.992 177.584 0.158 0.000 1.177 62 A CA 1.823 53.898 52.037 0.064 0.000 0.636 62 A CB -0.921 18.090 19.000 0.018 0.000 0.815 62 A HN 0.399 nan 8.150 nan 0.000 0.449 63 A N -1.918 120.974 122.820 0.121 0.000 2.255 63 A HA 0.422 4.742 4.320 0.000 0.000 0.206 63 A C 0.559 178.352 177.584 0.349 0.000 1.193 63 A CA 0.492 52.627 52.037 0.163 0.000 0.794 63 A CB -0.497 18.525 19.000 0.036 0.000 0.794 63 A HN 0.648 nan 8.150 nan 0.000 0.481 64 L N -0.134 121.295 121.223 0.343 0.000 2.365 64 L HA 0.712 5.052 4.340 0.000 0.000 0.273 64 L C -0.761 176.232 176.870 0.206 0.000 1.000 64 L CA -0.473 54.570 54.840 0.339 0.000 0.819 64 L CB 1.511 43.688 42.059 0.196 0.000 1.284 64 L HN 0.111 nan 8.230 nan 0.000 0.418 65 R N 3.221 123.812 120.500 0.152 0.000 2.808 65 R HA 0.753 5.093 4.340 0.000 0.000 0.272 65 R C -1.667 174.609 176.300 -0.040 0.000 0.995 65 R CA -0.838 55.188 56.100 -0.124 0.000 0.917 65 R CB 2.183 32.143 30.300 -0.567 0.000 1.217 65 R HN 0.451 nan 8.270 nan 0.000 0.471 66 V N 1.785 121.646 119.914 -0.088 0.000 2.604 66 V HA 0.324 4.444 4.120 0.000 0.000 0.305 66 V C -0.524 175.524 176.094 -0.077 0.000 1.043 66 V CA -0.766 61.499 62.300 -0.058 0.000 0.888 66 V CB 1.936 33.739 31.823 -0.034 0.000 0.995 66 V HN 0.589 nan 8.190 nan 0.000 0.429 67 Q N 3.922 123.683 119.800 -0.065 0.000 2.322 67 Q HA 0.632 4.973 4.340 0.000 0.000 0.265 67 Q C -1.102 174.888 176.000 -0.018 0.000 0.985 67 Q CA -0.247 55.513 55.803 -0.072 0.000 0.849 67 Q CB 1.555 30.214 28.738 -0.131 0.000 1.274 67 Q HN 0.676 nan 8.270 nan 0.000 0.449 68 L N 1.837 123.063 121.223 0.004 0.000 2.482 68 L HA 0.473 4.813 4.340 0.000 0.000 0.242 68 L C 0.423 177.345 176.870 0.086 0.000 1.210 68 L CA -1.145 53.727 54.840 0.052 0.000 0.819 68 L CB 0.194 42.280 42.059 0.045 0.000 1.203 68 L HN 0.677 nan 8.230 nan 0.000 0.495 69 R N 1.506 122.064 120.500 0.097 0.000 2.489 69 R HA -0.115 4.225 4.340 0.000 0.000 0.287 69 R C -0.664 175.739 176.300 0.170 0.000 0.902 69 R CA 0.954 57.121 56.100 0.112 0.000 1.136 69 R CB -0.220 30.040 30.300 -0.066 0.000 0.872 69 R HN 0.592 nan 8.270 nan 0.000 0.421 70 E N 2.563 122.913 120.200 0.251 0.000 2.290 70 E HA 0.087 4.437 4.350 0.000 0.000 0.274 70 E C -0.307 176.461 176.600 0.281 0.000 0.889 70 E CA -0.703 55.815 56.400 0.197 0.000 0.760 70 E CB 1.370 31.088 29.700 0.029 0.000 1.206 70 E HN 0.599 nan 8.360 nan 0.000 0.419 71 Q N 1.100 121.014 119.800 0.190 0.000 2.079 71 Q HA -0.038 4.303 4.340 0.000 0.000 0.200 71 Q C -0.155 175.781 176.000 -0.107 0.000 0.974 71 Q CA 1.497 57.329 55.803 0.049 0.000 0.840 71 Q CB 0.024 28.794 28.738 0.054 0.000 0.898 71 Q HN 0.486 nan 8.270 nan 0.000 0.430 72 H N -1.025 118.212 119.070 0.279 0.000 2.609 72 H HA 0.356 4.912 4.556 0.000 0.000 0.344 72 H C -0.561 174.827 175.328 0.100 0.000 1.040 72 H CA -0.586 55.621 56.048 0.265 0.000 1.216 72 H CB 1.232 31.158 29.762 0.273 0.000 1.529 72 H HN -0.007 nan 8.280 nan 0.000 0.519 73 L N 3.745 124.928 121.223 -0.066 0.000 2.514 73 L HA -0.173 4.167 4.340 0.000 0.000 0.280 73 L C 0.340 177.064 176.870 -0.244 0.000 1.223 73 L CA 0.573 55.042 54.840 -0.617 0.000 0.864 73 L CB -0.019 41.300 42.059 -1.234 0.000 1.118 73 L HN 0.931 nan 8.230 nan 0.000 0.494 74 Y N -0.216 120.076 120.300 -0.012 0.000 4.543 74 Y HA -0.405 4.145 4.550 0.000 0.000 0.303 74 Y C 0.620 176.633 175.900 0.188 0.000 1.054 74 Y CA 1.266 59.415 58.100 0.082 0.000 1.902 74 Y CB -2.347 36.152 38.460 0.064 0.000 1.052 74 Y HN 0.553 nan 8.280 nan 0.000 0.448 80 D N 1.987 122.387 120.400 0.000 0.000 2.488 80 D HA 0.051 4.691 4.640 0.000 0.000 0.238 80 D C 0.348 176.627 176.300 -0.035 0.000 1.138 80 D CA 0.891 54.885 54.000 -0.010 0.000 0.873 80 D CB 0.602 41.432 40.800 0.050 0.000 1.183 80 D HN 0.079 nan 8.370 nan 0.000 0.458 81 Q N 1.871 121.635 119.800 -0.061 0.000 3.662 81 Q HA 0.217 4.557 4.340 0.000 0.000 0.237 81 Q C -0.609 175.330 176.000 -0.102 0.000 0.895 81 Q CA -0.361 55.400 55.803 -0.071 0.000 0.767 81 Q CB 0.753 29.456 28.738 -0.057 0.000 1.469 81 Q HN 0.325 nan 8.270 nan 0.000 0.424 82 L N 2.002 123.133 121.223 -0.153 0.000 2.540 82 L HA 0.155 4.495 4.340 0.000 0.000 0.276 82 L C -0.085 176.658 176.870 -0.212 0.000 1.212 82 L CA 0.417 55.118 54.840 -0.231 0.000 0.893 82 L CB 0.033 41.830 42.059 -0.437 0.000 1.138 82 L HN 0.332 nan 8.230 nan 0.000 0.491 83 L N 6.067 127.184 121.223 -0.176 0.000 2.307 83 L HA 0.487 4.827 4.340 0.000 0.000 0.284 83 L C -1.984 174.794 176.870 -0.154 0.000 1.023 83 L CA -1.983 52.773 54.840 -0.139 0.000 0.810 83 L CB 1.729 43.733 42.059 -0.091 0.000 1.231 83 L HN 0.404 nan 8.230 nan 0.000 0.423 84 P HA 0.128 nan 4.420 nan 0.000 0.274 84 P C -0.880 176.364 177.300 -0.094 0.000 1.237 84 P CA -0.282 62.745 63.100 -0.121 0.000 0.793 84 P CB 1.680 33.319 31.700 -0.102 0.000 0.977 85 V N 1.890 121.761 119.914 -0.071 0.000 2.459 85 V HA 0.148 4.268 4.120 0.000 0.000 0.295 85 V C 1.652 177.701 176.094 -0.074 0.000 1.029 85 V CA 0.090 62.346 62.300 -0.075 0.000 0.874 85 V CB 1.193 32.992 31.823 -0.040 0.000 0.985 85 V HN 0.752 nan 8.190 nan 0.000 0.438 86 S N 4.258 119.891 115.700 -0.112 0.000 2.470 86 S HA 0.247 4.717 4.470 0.000 0.000 0.222 86 S C 0.737 175.287 174.600 -0.082 0.000 1.024 86 S CA 0.025 58.168 58.200 -0.095 0.000 0.931 86 S CB 0.276 63.405 63.200 -0.117 0.000 0.791 86 S HN 0.662 nan 8.310 nan 0.000 0.513 87 R N -0.390 120.044 120.500 -0.110 0.000 2.626 87 R HA 0.625 4.965 4.340 0.000 0.000 0.274 87 R C -2.093 174.181 176.300 -0.044 0.000 1.031 87 R CA -0.551 55.508 56.100 -0.068 0.000 0.898 87 R CB 1.626 31.882 30.300 -0.074 0.000 1.222 87 R HN 0.286 nan 8.270 nan 0.000 0.455 88 I N 5.551 126.119 120.570 -0.003 0.000 2.411 88 I HA 0.377 4.547 4.170 0.000 0.000 0.284 88 I C -0.596 175.537 176.117 0.027 0.000 1.012 88 I CA -0.502 60.811 61.300 0.022 0.000 1.119 88 I CB 1.642 39.660 38.000 0.029 0.000 1.261 88 I HN 0.427 nan 8.210 nan 0.000 0.448 89 I N 7.177 127.766 120.570 0.032 0.000 2.355 89 I HA 0.392 4.562 4.170 0.000 0.000 0.288 89 I C -0.503 175.711 176.117 0.161 0.000 0.999 89 I CA -0.767 60.533 61.300 0.001 0.000 1.163 89 I CB 1.699 39.516 38.000 -0.305 0.000 1.316 89 I HN 0.162 nan 8.210 nan 0.000 0.454 90 V N 5.100 125.111 119.914 0.162 0.000 2.513 90 V HA 0.239 4.359 4.120 0.000 0.000 0.299 90 V C 0.288 176.460 176.094 0.131 0.000 1.035 90 V CA -0.808 61.566 62.300 0.122 0.000 0.889 90 V CB 1.611 33.476 31.823 0.070 0.000 0.988 90 V HN 0.603 nan 8.190 nan 0.000 0.440 91 H N 8.261 127.165 119.070 -0.276 0.000 3.145 91 H HA 0.041 4.597 4.556 0.000 0.000 0.288 91 H C -1.367 173.883 175.328 -0.131 0.000 0.969 91 H CA -1.205 54.506 56.048 -0.562 0.000 1.444 91 H CB 1.532 30.641 29.762 -1.088 0.000 1.500 91 H HN 0.418 nan 8.280 nan 0.000 0.552 92 P HA -0.193 nan 4.420 nan 0.000 0.218 92 P C 0.947 178.376 177.300 0.215 0.000 1.146 92 P CA 1.105 64.283 63.100 0.130 0.000 0.820 92 P CB 0.419 32.164 31.700 0.076 0.000 0.778 93 Q N -1.506 118.527 119.800 0.388 0.000 2.444 93 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 93 Q C 0.444 176.528 176.000 0.140 0.000 0.948 93 Q CA -0.062 55.872 55.803 0.218 0.000 0.946 93 Q CB -0.298 28.544 28.738 0.173 0.000 1.027 93 Q HN 0.326 nan 8.270 nan 0.000 0.513 94 F N -0.129 119.837 119.950 0.027 0.000 2.396 94 F HA 0.148 4.675 4.527 0.000 0.000 0.343 94 F C 0.409 176.260 175.800 0.085 0.000 1.104 94 F CA -0.334 57.656 58.000 -0.017 0.000 1.161 94 F CB 0.637 39.584 39.000 -0.089 0.000 1.146 94 F HN -0.100 nan 8.300 nan 0.000 0.522 95 Y N 2.482 121.966 120.300 -1.361 0.000 2.856 95 Y HA 0.214 4.764 4.550 0.000 0.000 0.252 95 Y C -0.129 174.956 175.900 -1.359 0.000 1.145 95 Y CA 0.868 58.307 58.100 -1.102 0.000 1.204 95 Y CB 0.280 38.450 38.460 -0.483 0.000 1.403 95 Y HN 0.611 nan 8.280 nan 0.000 0.462 96 T N -1.681 112.172 114.554 -1.169 0.000 2.916 96 T HA 0.639 4.989 4.350 0.000 0.000 0.305 96 T C 0.798 175.327 174.700 -0.286 0.000 1.119 96 T CA -0.287 61.408 62.100 -0.674 0.000 1.008 96 T CB 1.575 70.191 68.868 -0.420 0.000 1.129 96 T HN 0.262 nan 8.240 nan 0.000 0.480 97 A N 1.262 124.040 122.820 -0.069 0.000 1.940 97 A HA -0.105 4.215 4.320 0.000 0.000 0.219 97 A C 2.145 179.405 177.584 -0.539 0.000 1.176 97 A CA 1.908 53.880 52.037 -0.108 0.000 0.631 97 A CB -1.043 17.840 19.000 -0.195 0.000 0.814 97 A HN 0.825 nan 8.150 nan 0.000 0.446 98 Q N -0.197 119.099 119.800 -0.840 0.000 2.167 98 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 98 Q C 1.890 177.620 176.000 -0.451 0.000 0.970 98 Q CA 1.368 56.565 55.803 -1.010 0.000 0.855 98 Q CB -0.404 27.797 28.738 -0.895 0.000 0.911 98 Q HN 0.773 nan 8.270 nan 0.000 0.438 99 I N -0.994 119.393 120.570 -0.306 0.000 2.252 99 I HA -0.041 4.129 4.170 0.000 0.000 0.245 99 I C 1.138 177.190 176.117 -0.107 0.000 1.102 99 I CA 1.002 62.197 61.300 -0.174 0.000 1.385 99 I CB -0.241 37.670 38.000 -0.148 0.000 1.064 99 I HN 0.322 nan 8.210 nan 0.000 0.414 100 G N -1.007 107.751 108.800 -0.071 0.000 2.343 100 G HA2 0.270 4.230 3.960 0.000 0.000 0.465 100 G HA3 0.270 4.230 3.960 0.000 0.000 0.465 100 G C 0.054 174.974 174.900 0.033 0.000 1.282 100 G CA -0.389 44.710 45.100 -0.002 0.000 0.996 100 G HN 0.848 nan 8.290 nan 0.000 0.521 101 A N -1.123 121.649 122.820 -0.080 0.000 2.822 101 A HA -0.059 4.261 4.320 0.000 0.000 0.287 101 A C 0.525 177.895 177.584 -0.357 0.000 1.479 101 A CA 1.948 53.716 52.037 -0.448 0.000 0.779 101 A CB -1.623 17.105 19.000 -0.453 0.000 1.022 101 A HN 2.180 nan 8.150 nan 0.000 0.532 102 D N 0.105 120.384 120.400 -0.202 0.000 2.608 102 D HA 0.531 5.171 4.640 0.000 0.000 0.224 102 D C -0.185 175.898 176.300 -0.362 0.000 1.123 102 D CA 0.520 54.367 54.000 -0.257 0.000 1.030 102 D CB -0.335 40.484 40.800 0.031 0.000 1.093 102 D HN 0.663 nan 8.370 nan 0.000 0.497 103 I N 0.879 121.139 120.570 -0.516 0.000 2.775 103 I HA 0.665 4.835 4.170 0.000 0.000 0.295 103 I C -1.731 174.195 176.117 -0.318 0.000 1.287 103 I CA -0.548 60.525 61.300 -0.378 0.000 1.029 103 I CB 1.674 39.417 38.000 -0.429 0.000 1.282 103 I HN 0.250 nan 8.210 nan 0.000 0.426 104 A N 6.815 129.593 122.820 -0.069 0.000 2.602 104 A HA 0.870 5.190 4.320 0.000 0.000 0.290 104 A C -2.176 175.548 177.584 0.233 0.000 1.114 104 A CA -0.590 51.517 52.037 0.116 0.000 0.683 104 A CB 1.839 20.821 19.000 -0.029 0.000 1.281 104 A HN 0.604 nan 8.150 nan 0.000 0.416 105 L N 0.347 121.723 121.223 0.254 0.000 2.381 105 L HA 0.622 4.962 4.340 0.000 0.000 0.268 105 L C -1.177 175.818 176.870 0.207 0.000 0.997 105 L CA -0.501 54.476 54.840 0.228 0.000 0.818 105 L CB 1.953 44.104 42.059 0.154 0.000 1.310 105 L HN 0.588 nan 8.230 nan 0.000 0.416 106 L N 2.428 123.777 121.223 0.211 0.000 2.349 106 L HA 0.477 4.817 4.340 0.000 0.000 0.278 106 L C -0.344 176.469 176.870 -0.096 0.000 0.996 106 L CA -0.388 54.490 54.840 0.063 0.000 0.825 106 L CB 2.034 44.116 42.059 0.039 0.000 1.243 106 L HN 0.612 nan 8.230 nan 0.000 0.412 107 E N 4.054 124.015 120.200 -0.399 0.000 2.174 107 E HA 0.441 4.791 4.350 0.000 0.000 0.282 107 E C -0.822 175.485 176.600 -0.488 0.000 0.992 107 E CA -0.633 55.195 56.400 -0.953 0.000 0.803 107 E CB 1.184 30.049 29.700 -1.392 0.000 1.090 107 E HN 0.488 nan 8.360 nan 0.000 0.396 108 L N 3.601 124.578 121.223 -0.411 0.000 2.466 108 L HA 0.127 4.467 4.340 0.000 0.000 0.257 108 L C 1.438 178.182 176.870 -0.210 0.000 1.189 108 L CA -0.027 54.678 54.840 -0.226 0.000 0.813 108 L CB 0.475 42.447 42.059 -0.145 0.000 1.118 108 L HN 0.731 nan 8.230 nan 0.000 0.471 109 E N -0.082 120.035 120.200 -0.138 0.000 2.347 109 E HA -0.055 4.295 4.350 0.000 0.000 0.196 109 E C -0.306 176.243 176.600 -0.085 0.000 1.008 109 E CA 0.716 57.052 56.400 -0.107 0.000 0.852 109 E CB 0.431 30.082 29.700 -0.081 0.000 0.783 109 E HN 0.458 nan 8.360 nan 0.000 0.505 110 E N -0.967 119.186 120.200 -0.079 0.000 2.392 110 E HA 0.255 4.605 4.350 0.000 0.000 0.279 110 E C -2.755 173.823 176.600 -0.036 0.000 0.964 110 E CA -2.063 54.309 56.400 -0.048 0.000 0.777 110 E CB 2.138 31.817 29.700 -0.035 0.000 1.249 110 E HN -0.184 nan 8.360 nan 0.000 0.449 111 P HA 0.079 nan 4.420 nan 0.000 0.271 111 P C -0.927 176.378 177.300 0.009 0.000 1.218 111 P CA -0.480 62.630 63.100 0.017 0.000 0.780 111 P CB 0.498 32.218 31.700 0.032 0.000 0.901 112 V N -0.190 119.735 119.914 0.020 0.000 2.644 112 V HA 0.512 4.632 4.120 0.000 0.000 0.295 112 V C 0.007 176.115 176.094 0.024 0.000 1.053 112 V CA -0.895 61.417 62.300 0.020 0.000 0.987 112 V CB 1.129 32.971 31.823 0.033 0.000 1.006 112 V HN 0.163 nan 8.190 nan 0.000 0.472 113 K N 3.807 124.220 120.400 0.022 0.000 2.285 113 K HA 0.487 4.807 4.320 0.000 0.000 0.286 113 K C -0.151 176.474 176.600 0.042 0.000 1.072 113 K CA -0.119 56.183 56.287 0.024 0.000 0.913 113 K CB 0.877 33.386 32.500 0.016 0.000 1.067 113 K HN 0.928 nan 8.250 nan 0.000 0.479 114 V N 0.697 120.642 119.914 0.051 0.000 3.003 114 V HA 0.744 4.865 4.120 0.000 0.000 0.305 114 V C 0.203 176.348 176.094 0.084 0.000 1.078 114 V CA -0.375 61.977 62.300 0.087 0.000 1.083 114 V CB 1.305 33.191 31.823 0.105 0.000 1.039 114 V HN 0.839 nan 8.190 nan 0.000 0.481 115 S N 0.413 116.189 115.700 0.128 0.000 0.000 115 S HA 0.380 4.850 4.470 0.000 0.000 0.000 115 S C 0.711 175.425 174.600 0.191 0.000 0.000 115 S CA 0.114 58.382 58.200 0.113 0.000 0.000 115 S CB 0.855 64.110 63.200 0.091 0.000 0.000 115 S HN 1.189 nan 8.310 nan 0.000 0.000 116 S N -0.539 115.247 115.700 0.143 0.000 2.419 116 S HA -0.161 4.309 4.470 0.000 0.000 0.233 116 S C 1.390 176.081 174.600 0.150 0.000 1.016 116 S CA 1.573 59.868 58.200 0.159 0.000 0.974 116 S CB -0.777 62.471 63.200 0.080 0.000 0.786 116 S HN 0.750 nan 8.310 nan 0.000 0.492 117 H N -0.427 118.657 119.070 0.024 0.000 2.562 117 H HA 0.358 4.914 4.556 0.000 0.000 0.267 117 H C -0.586 174.690 175.328 -0.086 0.000 0.959 117 H CA 0.762 56.776 56.048 -0.056 0.000 1.204 117 H CB 0.551 30.283 29.762 -0.050 0.000 1.430 117 H HN 0.183 nan 8.280 nan 0.000 0.545 118 V N 4.343 124.286 119.914 0.049 0.000 2.568 118 V HA 0.217 4.337 4.120 0.000 0.000 0.276 118 V C -0.666 175.486 176.094 0.097 0.000 1.002 118 V CA -0.704 61.596 62.300 0.001 0.000 0.879 118 V CB 1.288 33.163 31.823 0.086 0.000 1.040 118 V HN 0.511 nan 8.190 nan 0.000 0.457 119 H N 1.413 120.518 119.070 0.058 0.000 2.943 119 H HA 0.635 5.191 4.556 0.000 0.000 0.323 119 H C -0.280 175.180 175.328 0.219 0.000 1.296 119 H CA -0.306 55.811 56.048 0.116 0.000 1.155 119 H CB 1.838 31.661 29.762 0.101 0.000 1.882 119 H HN 0.460 nan 8.280 nan 0.000 0.553 120 T N -0.787 114.016 114.554 0.414 0.000 2.868 120 T HA 0.342 4.692 4.350 0.000 0.000 0.292 120 T C 0.331 175.279 174.700 0.414 0.000 1.028 120 T CA -0.645 61.662 62.100 0.345 0.000 1.059 120 T CB 1.319 70.328 68.868 0.235 0.000 0.991 120 T HN 0.422 nan 8.240 nan 0.000 0.531 121 V N 1.660 121.683 119.914 0.182 0.000 2.716 121 V HA 0.493 4.613 4.120 0.000 0.000 0.304 121 V C 0.247 176.299 176.094 -0.070 0.000 1.053 121 V CA -0.503 61.676 62.300 -0.203 0.000 0.984 121 V CB 1.709 32.975 31.823 -0.929 0.000 1.021 121 V HN 1.188 nan 8.190 nan 0.000 0.467 122 T N 7.407 121.921 114.554 -0.065 0.000 2.817 122 T HA 0.450 4.800 4.350 0.000 0.000 0.293 122 T C -0.115 174.601 174.700 0.026 0.000 0.964 122 T CA -0.118 62.004 62.100 0.037 0.000 1.085 122 T CB 0.570 69.491 68.868 0.089 0.000 0.921 122 T HN 0.507 nan 8.240 nan 0.000 0.502 123 L N 6.005 127.271 121.223 0.071 0.000 2.371 123 L HA 0.369 4.709 4.340 0.000 0.000 0.272 123 L C -1.559 175.390 176.870 0.132 0.000 1.124 123 L CA -2.049 52.845 54.840 0.091 0.000 0.816 123 L CB 0.567 42.686 42.059 0.100 0.000 1.129 123 L HN 0.392 nan 8.230 nan 0.000 0.448 124 P HA 0.248 nan 4.420 nan 0.000 0.274 124 P C -2.675 174.706 177.300 0.134 0.000 1.231 124 P CA -1.560 61.657 63.100 0.196 0.000 0.790 124 P CB 0.299 32.225 31.700 0.378 0.000 0.951 125 P HA 0.067 nan 4.420 nan 0.000 0.271 125 P C 0.893 178.217 177.300 0.039 0.000 1.218 125 P CA 0.063 63.193 63.100 0.050 0.000 0.780 125 P CB 0.187 31.892 31.700 0.008 0.000 0.901 126 A N 2.436 125.285 122.820 0.048 0.000 2.093 126 A HA -0.194 4.127 4.320 0.000 0.000 0.222 126 A C 1.728 179.310 177.584 -0.003 0.000 1.162 126 A CA 2.230 54.287 52.037 0.033 0.000 0.655 126 A CB -1.324 17.692 19.000 0.028 0.000 0.805 126 A HN 0.593 nan 8.150 nan 0.000 0.461 127 S N -1.210 114.473 115.700 -0.027 0.000 2.597 127 S HA 0.245 4.715 4.470 0.000 0.000 0.224 127 S C 0.185 174.723 174.600 -0.103 0.000 0.955 127 S CA -0.090 58.079 58.200 -0.052 0.000 0.933 127 S CB -0.047 63.125 63.200 -0.047 0.000 0.788 127 S HN 0.510 nan 8.310 nan 0.000 0.488 128 E N 1.263 121.369 120.200 -0.157 0.000 2.229 128 E HA 0.362 4.712 4.350 0.000 0.000 0.283 128 E C 0.179 176.567 176.600 -0.354 0.000 1.030 128 E CA -0.063 56.115 56.400 -0.370 0.000 0.836 128 E CB 0.907 30.227 29.700 -0.633 0.000 1.068 128 E HN 0.182 nan 8.360 nan 0.000 0.401 129 T N 3.961 118.328 114.554 -0.312 0.000 3.022 129 T HA 0.104 4.454 4.350 0.000 0.000 0.250 129 T C -0.489 174.219 174.700 0.013 0.000 1.060 129 T CA -0.332 61.712 62.100 -0.093 0.000 1.013 129 T CB -0.202 68.649 68.868 -0.030 0.000 0.982 129 T HN 0.568 nan 8.240 nan 0.000 0.508 130 F N 1.736 121.692 119.950 0.010 0.000 2.336 130 F HA -0.130 4.397 4.527 0.000 0.000 0.260 130 F C -2.199 173.599 175.800 -0.003 0.000 1.047 130 F CA -1.199 56.801 58.000 0.001 0.000 0.990 130 F CB -1.699 37.298 39.000 -0.005 0.000 1.237 130 F HN 0.131 nan 8.300 nan 0.000 0.802 131 P HA 0.188 nan 4.420 nan 0.000 0.272 131 P C -2.244 175.093 177.300 0.062 0.000 1.240 131 P CA -1.218 61.920 63.100 0.064 0.000 0.791 131 P CB 0.148 31.865 31.700 0.028 0.000 0.978 132 P HA 0.080 nan 4.420 nan 0.000 0.268 132 P C 0.793 178.099 177.300 0.011 0.000 1.205 132 P CA 0.805 63.916 63.100 0.018 0.000 0.771 132 P CB 0.365 32.071 31.700 0.009 0.000 0.858 133 G N 2.767 111.566 108.800 -0.003 0.000 4.686 133 G HA2 -0.252 3.709 3.960 0.000 0.000 0.235 133 G HA3 -0.252 3.709 3.960 0.000 0.000 0.235 133 G C 0.276 175.175 174.900 -0.002 0.000 1.589 133 G CA -0.020 45.075 45.100 -0.007 0.000 1.172 133 G HN 0.549 nan 8.290 nan 0.000 0.660 134 M N 4.026 123.637 119.600 0.019 0.000 2.290 134 M HA 0.038 4.518 4.480 0.000 0.000 0.459 134 M C -1.687 174.633 176.300 0.033 0.000 1.487 134 M CA 0.413 55.734 55.300 0.036 0.000 0.793 134 M CB -0.482 32.157 32.600 0.064 0.000 2.031 134 M HN 0.365 nan 8.290 nan 0.000 0.525 135 P HA 0.071 nan 4.420 nan 0.000 0.262 135 P C -0.847 176.517 177.300 0.105 0.000 1.199 135 P CA 0.020 63.133 63.100 0.022 0.000 0.763 135 P CB 0.289 32.040 31.700 0.086 0.000 0.790 136 c N 3.728 122.328 118.600 -0.000 0.000 2.779 136 c HA 0.669 5.239 4.570 0.000 0.000 0.314 136 c C -0.535 173.546 174.090 -0.014 0.000 1.231 136 c CA -0.332 56.066 56.329 0.115 0.000 1.652 136 c CB 1.274 43.751 42.510 -0.056 0.000 2.198 136 c HN 0.617 nan 8.230 nan 0.000 0.483 137 W N 0.083 121.403 121.300 0.032 0.000 2.950 137 W HA 0.727 5.387 4.660 0.000 0.000 0.340 137 W C -0.573 175.780 176.519 -0.276 0.000 1.139 137 W CA -0.666 56.606 57.345 -0.122 0.000 1.188 137 W CB 1.259 30.605 29.460 -0.190 0.000 1.426 137 W HN 0.453 nan 8.180 nan 0.000 0.531 138 V N 2.532 122.410 119.914 -0.060 0.000 2.656 138 V HA 0.843 4.963 4.120 0.000 0.000 0.307 138 V C -0.581 175.374 176.094 -0.232 0.000 1.051 138 V CA -0.463 61.766 62.300 -0.118 0.000 0.893 138 V CB 1.762 33.598 31.823 0.023 0.000 0.999 138 V HN 0.625 nan 8.190 nan 0.000 0.426 139 T N 2.460 116.819 114.554 -0.325 0.000 2.916 139 T HA 1.017 5.368 4.350 0.000 0.000 0.292 139 T C -0.089 174.407 174.700 -0.339 0.000 1.064 139 T CA -0.318 61.515 62.100 -0.445 0.000 1.011 139 T CB 1.789 70.189 68.868 -0.780 0.000 1.152 139 T HN 1.894 nan 8.240 nan 0.000 0.510 140 G N -0.708 107.817 108.800 -0.458 0.000 2.336 140 G HA2 0.333 4.293 3.960 0.000 0.000 0.300 140 G HA3 0.333 4.293 3.960 0.000 0.000 0.300 140 G C -1.439 173.186 174.900 -0.458 0.000 1.375 140 G CA -0.859 43.994 45.100 -0.411 0.000 0.885 140 G HN 0.688 nan 8.290 nan 0.000 0.599 141 W N 1.256 122.493 121.300 -0.105 0.000 2.862 141 W HA 0.440 5.101 4.660 0.000 0.000 0.426 141 W C 0.956 177.439 176.519 -0.061 0.000 0.950 141 W CA -0.154 57.091 57.345 -0.166 0.000 2.150 141 W CB 0.910 30.077 29.460 -0.488 0.000 1.161 141 W HN 0.826 nan 8.180 nan 0.000 0.696 142 G N 0.679 109.585 108.800 0.177 0.000 2.588 142 G HA2 0.126 4.086 3.960 0.000 0.000 0.281 142 G HA3 0.126 4.086 3.960 0.000 0.000 0.281 142 G C -0.099 174.890 174.900 0.149 0.000 1.236 142 G CA -0.447 44.764 45.100 0.185 0.000 0.969 142 G HN -0.164 nan 8.290 nan 0.000 0.504 143 D N -0.528 119.955 120.400 0.137 0.000 2.478 143 D HA 0.013 4.653 4.640 0.000 0.000 0.234 143 D C 1.614 177.966 176.300 0.086 0.000 1.154 143 D CA 0.084 54.154 54.000 0.116 0.000 0.874 143 D CB 1.522 42.382 40.800 0.099 0.000 1.198 143 D HN 0.234 nan 8.370 nan 0.000 0.455 144 V N -1.852 118.110 119.914 0.080 0.000 3.633 144 V HA 0.191 4.311 4.120 0.000 0.000 0.283 144 V C 0.391 176.511 176.094 0.044 0.000 1.305 144 V CA 0.344 62.679 62.300 0.058 0.000 1.153 144 V CB -0.189 31.669 31.823 0.059 0.000 0.950 144 V HN 0.429 nan 8.190 nan 0.000 0.432 145 D N -0.695 119.733 120.400 0.047 0.000 2.993 145 D HA 0.091 4.731 4.640 0.000 0.000 0.284 145 D C -1.296 175.029 176.300 0.041 0.000 1.172 145 D CA -0.601 53.420 54.000 0.036 0.000 0.729 145 D CB 0.956 41.775 40.800 0.030 0.000 1.270 145 D HN 0.115 nan 8.370 nan 0.000 0.436 146 N N 2.077 120.796 118.700 0.032 0.000 2.411 146 N HA 0.128 4.868 4.740 0.000 0.000 0.265 146 N C -0.341 175.193 175.510 0.040 0.000 1.266 146 N CA 0.981 54.052 53.050 0.035 0.000 0.889 146 N CB 0.074 38.577 38.487 0.026 0.000 1.069 146 N HN 0.405 nan 8.380 nan 0.000 0.476 150 R N 1.709 122.278 120.500 0.115 0.000 2.738 150 R HA 0.311 4.651 4.340 0.000 0.000 0.268 150 R C 0.660 177.065 176.300 0.176 0.000 1.062 150 R CA -0.737 55.458 56.100 0.159 0.000 1.158 150 R CB -0.022 30.395 30.300 0.195 0.000 1.046 150 R HN 0.651 nan 8.270 nan 0.000 0.493 151 L N 3.014 124.375 121.223 0.231 0.000 2.440 151 L HA 0.113 4.453 4.340 0.000 0.000 0.184 151 L C -0.939 176.092 176.870 0.269 0.000 1.111 151 L CA -0.227 54.759 54.840 0.243 0.000 0.910 151 L CB -0.759 41.491 42.059 0.318 0.000 1.455 151 L HN 0.573 nan 8.230 nan 0.000 0.523 152 P HA -0.247 nan 4.420 nan 0.000 0.264 152 P C -0.534 176.794 177.300 0.048 0.000 1.293 152 P CA 0.526 63.459 63.100 -0.278 0.000 0.763 152 P CB -1.138 30.437 31.700 -0.210 0.000 1.152 153 F N -2.798 117.291 119.950 0.232 0.000 2.695 153 F HA -0.137 4.390 4.527 0.000 0.000 0.305 153 F C -1.756 174.237 175.800 0.323 0.000 1.044 153 F CA -0.734 57.413 58.000 0.246 0.000 1.049 153 F CB -2.597 36.503 39.000 0.167 0.000 1.267 153 F HN 0.208 nan 8.300 nan 0.000 0.828 154 P HA 0.351 nan 4.420 nan 0.000 0.282 154 P C -0.189 177.205 177.300 0.155 0.000 1.249 154 P CA -0.595 62.599 63.100 0.156 0.000 0.806 154 P CB 1.967 33.709 31.700 0.070 0.000 0.984 155 L N 3.244 124.474 121.223 0.011 0.000 2.477 155 L HA 0.138 4.478 4.340 0.000 0.000 0.272 155 L C 0.299 176.980 176.870 -0.315 0.000 1.157 155 L CA 0.858 55.376 54.840 -0.536 0.000 0.889 155 L CB -0.384 41.367 42.059 -0.514 0.000 1.158 155 L HN 0.256 nan 8.230 nan 0.000 0.473 156 K N 4.642 124.837 120.400 -0.340 0.000 2.185 156 K HA 0.493 4.813 4.320 0.000 0.000 0.240 156 K C -0.960 175.532 176.600 -0.181 0.000 0.983 156 K CA -0.761 55.432 56.287 -0.157 0.000 0.873 156 K CB 1.844 34.297 32.500 -0.079 0.000 1.118 156 K HN 0.774 nan 8.250 nan 0.000 0.441 157 Q N -0.780 118.997 119.800 -0.037 0.000 2.456 157 Q HA 0.745 5.085 4.340 0.000 0.000 0.283 157 Q C -1.488 174.624 176.000 0.187 0.000 1.084 157 Q CA -1.073 54.733 55.803 0.006 0.000 0.801 157 Q CB 2.370 31.210 28.738 0.169 0.000 1.434 157 Q HN 0.281 nan 8.270 nan 0.000 0.419 158 V N 0.491 120.556 119.914 0.253 0.000 2.950 158 V HA 0.391 4.511 4.120 0.000 0.000 0.295 158 V C -1.731 174.267 176.094 -0.159 0.000 1.297 158 V CA -0.708 61.663 62.300 0.119 0.000 0.962 158 V CB 2.287 34.113 31.823 0.005 0.000 1.081 158 V HN 0.848 nan 8.190 nan 0.000 0.432 159 K N 4.942 124.943 120.400 -0.663 0.000 2.312 159 K HA 0.668 4.988 4.320 0.000 0.000 0.287 159 K C -0.758 175.558 176.600 -0.474 0.000 1.062 159 K CA -0.332 55.331 56.287 -1.042 0.000 0.934 159 K CB 1.252 32.961 32.500 -1.317 0.000 1.027 159 K HN 0.811 nan 8.250 nan 0.000 0.478 160 V N 2.429 122.122 119.914 -0.368 0.000 2.604 160 V HA 0.590 4.710 4.120 0.000 0.000 0.305 160 V C -2.485 173.494 176.094 -0.192 0.000 1.043 160 V CA -2.492 59.679 62.300 -0.215 0.000 0.888 160 V CB 1.225 32.961 31.823 -0.145 0.000 0.995 160 V HN 0.749 nan 8.190 nan 0.000 0.429 161 P HA 0.439 nan 4.420 nan 0.000 0.282 161 P C -0.289 176.958 177.300 -0.090 0.000 1.262 161 P CA -0.171 62.865 63.100 -0.106 0.000 0.773 161 P CB 1.389 33.039 31.700 -0.083 0.000 0.879 162 I N 4.055 124.578 120.570 -0.079 0.000 2.581 162 I HA 0.254 4.424 4.170 0.000 0.000 0.288 162 I C 0.856 176.951 176.117 -0.037 0.000 1.047 162 I CA -0.204 61.057 61.300 -0.066 0.000 1.374 162 I CB 0.479 38.453 38.000 -0.045 0.000 1.423 162 I HN 0.217 nan 8.210 nan 0.000 0.549 163 M N 4.129 123.710 119.600 -0.031 0.000 2.501 163 M HA 0.350 4.830 4.480 0.000 0.000 0.293 163 M C -0.580 175.704 176.300 -0.026 0.000 1.192 163 M CA -0.712 54.568 55.300 -0.034 0.000 0.886 163 M CB 2.270 34.842 32.600 -0.046 0.000 1.710 163 M HN 0.418 nan 8.290 nan 0.000 0.457 164 E N 1.058 121.233 120.200 -0.041 0.000 2.442 164 E HA -0.050 4.300 4.350 0.000 0.000 0.262 164 E C 0.265 176.840 176.600 -0.042 0.000 1.004 164 E CA 0.099 56.488 56.400 -0.019 0.000 0.928 164 E CB 0.644 30.337 29.700 -0.013 0.000 0.937 164 E HN 0.522 nan 8.360 nan 0.000 0.446 165 N N 1.959 120.686 118.700 0.045 0.000 2.061 165 N HA -0.237 4.503 4.740 0.000 0.000 0.193 165 N C 1.659 177.199 175.510 0.049 0.000 1.030 165 N CA 1.631 54.715 53.050 0.056 0.000 0.856 165 N CB -0.261 38.282 38.487 0.094 0.000 1.023 165 N HN 0.584 nan 8.380 nan 0.000 0.424 166 H N -0.692 118.405 119.070 0.045 0.000 2.456 166 H HA -0.022 4.535 4.556 0.000 0.000 0.296 166 H C 1.818 177.175 175.328 0.047 0.000 1.079 166 H CA 0.886 56.960 56.048 0.045 0.000 1.322 166 H CB -0.434 29.350 29.762 0.036 0.000 1.388 166 H HN 0.169 nan 8.280 nan 0.000 0.538 167 I N 1.141 121.348 120.570 -0.605 0.000 2.353 167 I HA -0.173 3.997 4.170 0.000 0.000 0.248 167 I C 2.574 178.624 176.117 -0.111 0.000 1.119 167 I CA 0.591 61.668 61.300 -0.371 0.000 1.417 167 I CB -0.417 37.362 38.000 -0.367 0.000 1.078 167 I HN 0.315 nan 8.210 nan 0.000 0.421 168 c N -0.186 118.382 118.600 -0.054 0.000 2.457 168 c HA -0.110 4.460 4.570 0.000 0.000 0.278 168 c C 2.553 176.739 174.090 0.160 0.000 1.309 168 c CA 0.832 57.197 56.329 0.061 0.000 1.735 168 c CB -0.872 41.685 42.510 0.078 0.000 1.992 168 c HN 0.541 nan 8.230 nan 0.000 0.493 169 D N 1.070 121.536 120.400 0.110 0.000 2.123 169 D HA -0.109 4.531 4.640 0.000 0.000 0.196 169 D C 2.162 178.551 176.300 0.149 0.000 0.992 169 D CA 1.806 55.890 54.000 0.140 0.000 0.833 169 D CB -0.143 40.723 40.800 0.110 0.000 0.954 169 D HN 0.388 nan 8.370 nan 0.000 0.455 170 A N 0.565 123.445 122.820 0.100 0.000 1.858 170 A HA -0.211 4.109 4.320 0.000 0.000 0.216 170 A C 2.143 179.767 177.584 0.067 0.000 1.190 170 A CA 1.849 53.934 52.037 0.080 0.000 0.617 170 A CB -0.597 18.439 19.000 0.059 0.000 0.827 170 A HN 0.231 nan 8.150 nan 0.000 0.443 171 K N -1.652 118.771 120.400 0.039 0.000 2.089 171 K HA -0.216 4.104 4.320 0.000 0.000 0.210 171 K C 1.809 178.379 176.600 -0.050 0.000 1.048 171 K CA 2.008 58.280 56.287 -0.025 0.000 0.926 171 K CB -0.417 32.040 32.500 -0.073 0.000 0.714 171 K HN 0.616 nan 8.250 nan 0.000 0.448 172 Y N 1.016 121.321 120.300 0.008 0.000 2.159 172 Y HA -0.156 4.394 4.550 0.000 0.000 0.263 172 Y C 0.842 176.764 175.900 0.038 0.000 1.082 172 Y CA 0.900 59.017 58.100 0.029 0.000 1.072 172 Y CB -0.291 38.202 38.460 0.055 0.000 1.003 172 Y HN -0.302 nan 8.280 nan 0.000 0.474 173 V N 1.659 121.592 119.914 0.032 0.000 4.254 173 V HA -0.303 3.817 4.120 0.000 0.000 0.486 173 V C -0.002 176.114 176.094 0.037 0.000 0.683 173 V CA 0.406 62.722 62.300 0.027 0.000 1.904 173 V CB -1.068 30.768 31.823 0.022 0.000 2.271 173 V HN 0.344 nan 8.190 nan 0.000 0.503 174 R N 4.055 124.575 120.500 0.034 0.000 2.522 174 R HA 0.367 4.707 4.340 0.000 0.000 0.284 174 R C 1.003 177.327 176.300 0.039 0.000 1.032 174 R CA 0.433 56.559 56.100 0.043 0.000 1.049 174 R CB 0.391 30.714 30.300 0.039 0.000 0.956 174 R HN 0.685 nan 8.270 nan 0.000 0.422 175 I N 2.601 123.205 120.570 0.056 0.000 2.900 175 I HA 0.029 4.199 4.170 0.000 0.000 0.251 175 I C -0.007 176.154 176.117 0.073 0.000 1.102 175 I CA 0.103 61.437 61.300 0.057 0.000 1.457 175 I CB 0.283 38.333 38.000 0.083 0.000 1.285 175 I HN 0.249 nan 8.210 nan 0.000 0.459 176 V N 4.410 124.349 119.914 0.041 0.000 2.387 176 V HA 0.169 4.289 4.120 0.000 0.000 0.260 176 V C 0.408 176.537 176.094 0.060 0.000 1.054 176 V CA -0.197 62.125 62.300 0.036 0.000 0.967 176 V CB -0.177 31.637 31.823 -0.014 0.000 1.036 176 V HN 0.242 nan 8.190 nan 0.000 0.481 177 R N 2.756 123.299 120.500 0.071 0.000 2.583 177 R HA 0.242 4.582 4.340 0.000 0.000 0.268 177 R C 0.567 176.876 176.300 0.016 0.000 1.101 177 R CA -0.837 55.283 56.100 0.034 0.000 1.180 177 R CB 0.660 30.964 30.300 0.007 0.000 1.128 177 R HN 0.548 nan 8.270 nan 0.000 0.568 178 D N 1.130 121.532 120.400 0.003 0.000 2.182 178 D HA -0.156 4.484 4.640 0.000 0.000 0.201 178 D C 0.948 177.213 176.300 -0.057 0.000 0.986 178 D CA 1.405 55.420 54.000 0.025 0.000 0.847 178 D CB -0.178 40.677 40.800 0.091 0.000 0.942 178 D HN 0.580 nan 8.370 nan 0.000 0.467 179 D N -0.408 119.794 120.400 -0.331 0.000 2.323 179 D HA -0.041 4.599 4.640 0.000 0.000 0.239 179 D C 0.449 176.678 176.300 -0.118 0.000 1.129 179 D CA 0.033 53.654 54.000 -0.633 0.000 0.865 179 D CB -0.122 39.973 40.800 -1.175 0.000 0.913 179 D HN 0.188 nan 8.370 nan 0.000 0.517 180 M N 0.262 119.857 119.600 -0.008 0.000 2.690 180 M HA 0.465 4.945 4.480 0.000 0.000 0.302 180 M C -1.244 175.104 176.300 0.080 0.000 1.234 180 M CA -1.325 54.019 55.300 0.074 0.000 0.853 180 M CB 2.874 35.532 32.600 0.097 0.000 1.748 180 M HN -0.065 nan 8.290 nan 0.000 0.469 181 L N 1.300 122.581 121.223 0.096 0.000 2.434 181 L HA 0.883 5.223 4.340 0.000 0.000 0.260 181 L C -1.299 175.627 176.870 0.094 0.000 0.983 181 L CA -0.945 53.940 54.840 0.075 0.000 0.820 181 L CB 1.420 43.510 42.059 0.052 0.000 1.361 181 L HN 0.973 nan 8.230 nan 0.000 0.410 182 c N 1.814 120.443 118.600 0.049 0.000 2.561 182 c HA 1.089 5.659 4.570 0.000 0.000 0.319 182 c C 0.021 174.120 174.090 0.016 0.000 1.198 182 c CA 0.158 56.533 56.329 0.076 0.000 1.665 182 c CB 0.488 43.017 42.510 0.032 0.000 2.258 182 c HN 1.715 nan 8.230 nan 0.000 0.493 183 A N 1.667 124.531 122.820 0.073 0.000 2.612 183 A HA 1.031 5.351 4.320 0.000 0.000 0.293 183 A C -0.129 177.485 177.584 0.049 0.000 1.075 183 A CA 0.405 52.430 52.037 -0.020 0.000 0.680 183 A CB 0.829 19.703 19.000 -0.210 0.000 1.279 183 A HN 3.202 nan 8.150 nan 0.000 0.411 184 G N 0.458 109.247 108.800 -0.018 0.000 2.555 184 G HA2 0.456 4.416 3.960 0.000 0.000 0.686 184 G HA3 0.456 4.416 3.960 0.000 0.000 0.686 184 G C -0.957 173.924 174.900 -0.031 0.000 1.275 184 G CA 0.239 45.329 45.100 -0.017 0.000 0.871 184 G HN 2.444 nan 8.290 nan 0.000 0.603 185 N N -3.102 115.575 118.700 -0.039 0.000 3.418 185 N HA 0.671 5.411 4.740 0.000 0.000 0.316 185 N C 1.149 176.634 175.510 -0.041 0.000 1.601 185 N CA 0.516 53.539 53.050 -0.044 0.000 0.805 185 N CB 0.121 38.580 38.487 -0.047 0.000 1.873 185 N HN 1.131 nan 8.380 nan 0.000 0.615 186 T N -3.123 111.406 114.554 -0.041 0.000 3.155 186 T HA 0.116 4.466 4.350 0.000 0.000 0.264 186 T C 0.865 175.549 174.700 -0.027 0.000 1.160 186 T CA 0.821 62.899 62.100 -0.035 0.000 1.075 186 T CB -0.289 68.558 68.868 -0.035 0.000 0.921 186 T HN 0.494 nan 8.240 nan 0.000 0.533 187 R N -0.253 120.230 120.500 -0.029 0.000 2.487 187 R HA 0.342 4.682 4.340 0.000 0.000 0.272 187 R C -0.119 176.165 176.300 -0.026 0.000 0.928 187 R CA -0.224 55.861 56.100 -0.023 0.000 1.077 187 R CB 0.876 31.162 30.300 -0.024 0.000 1.265 187 R HN 0.238 nan 8.270 nan 0.000 0.537 188 R N 0.615 121.095 120.500 -0.034 0.000 2.515 188 R HA 0.339 4.679 4.340 0.000 0.000 0.291 188 R C -1.678 174.607 176.300 -0.025 0.000 1.046 188 R CA -0.660 55.417 56.100 -0.039 0.000 0.914 188 R CB 1.857 32.114 30.300 -0.072 0.000 1.191 188 R HN -0.140 nan 8.270 nan 0.000 0.435 189 D N 0.515 120.909 120.400 -0.010 0.000 2.755 189 D HA 0.173 4.813 4.640 0.000 0.000 0.277 189 D C -1.072 175.236 176.300 0.014 0.000 1.261 189 D CA -0.304 53.702 54.000 0.010 0.000 0.759 189 D CB 1.808 42.605 40.800 -0.005 0.000 1.279 189 D HN 0.378 nan 8.370 nan 0.000 0.420 190 S N -0.293 115.418 115.700 0.018 0.000 2.672 190 S HA 0.803 5.273 4.470 0.000 0.000 0.276 190 S C -0.084 174.506 174.600 -0.016 0.000 1.207 190 S CA -0.568 57.632 58.200 0.000 0.000 1.002 190 S CB 1.616 64.810 63.200 -0.010 0.000 0.998 190 S HN 0.661 nan 8.310 nan 0.000 0.542 191 c N 0.191 118.796 118.600 0.009 0.000 3.336 191 c HA 0.568 5.139 4.570 0.000 0.000 0.352 191 c C -1.108 173.017 174.090 0.058 0.000 1.567 191 c CA -0.523 55.821 56.329 0.026 0.000 1.328 191 c CB 1.212 43.745 42.510 0.038 0.000 1.922 191 c HN 1.000 nan 8.230 nan 0.000 0.439 192 Q N 0.715 120.560 119.800 0.075 0.000 2.304 192 Q HA 0.397 4.737 4.340 0.000 0.000 0.315 192 Q C 0.974 177.060 176.000 0.143 0.000 1.075 192 Q CA 2.074 57.941 55.803 0.107 0.000 0.988 192 Q CB -0.033 28.767 28.738 0.102 0.000 1.146 192 Q HN 1.446 nan 8.270 nan 0.000 0.383 193 G N 2.479 111.382 108.800 0.172 0.000 2.254 193 G HA2 -0.230 3.730 3.960 0.000 0.000 0.225 193 G HA3 -0.230 3.730 3.960 0.000 0.000 0.225 193 G C 0.543 175.607 174.900 0.272 0.000 1.003 193 G CA 0.138 45.387 45.100 0.249 0.000 0.622 193 G HN 0.617 nan 8.290 nan 0.000 0.507 194 D N 1.075 121.573 120.400 0.163 0.000 2.346 194 D HA 0.193 4.833 4.640 0.000 0.000 0.206 194 D C 1.308 177.653 176.300 0.075 0.000 1.001 194 D CA 0.694 54.762 54.000 0.113 0.000 0.871 194 D CB 0.136 40.965 40.800 0.048 0.000 0.943 194 D HN 0.361 nan 8.370 nan 0.000 0.518 195 S N -0.396 115.353 115.700 0.082 0.000 2.558 195 S HA 0.273 4.743 4.470 0.000 0.000 0.293 195 S C 1.560 176.147 174.600 -0.022 0.000 1.292 195 S CA 0.828 59.069 58.200 0.068 0.000 1.063 195 S CB 0.928 64.253 63.200 0.208 0.000 0.831 195 S HN 0.477 nan 8.310 nan 0.000 0.499 196 G N 2.183 110.960 108.800 -0.040 0.000 2.241 196 G HA2 -0.198 3.763 3.960 0.000 0.000 0.244 196 G HA3 -0.198 3.763 3.960 0.000 0.000 0.244 196 G C 0.474 175.372 174.900 -0.002 0.000 0.998 196 G CA -0.005 45.056 45.100 -0.066 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.519 197 G N 0.908 109.722 108.800 0.023 0.000 2.684 197 G HA2 0.554 4.514 3.960 0.000 0.000 0.255 197 G HA3 0.554 4.514 3.960 0.000 0.000 0.255 197 G C -1.978 172.953 174.900 0.051 0.000 1.219 197 G CA -0.018 45.106 45.100 0.041 0.000 0.901 197 G HN 0.436 nan 8.290 nan 0.000 0.548 198 P HA 0.374 nan 4.420 nan 0.000 0.290 198 P C -1.265 176.026 177.300 -0.014 0.000 1.283 198 P CA -0.720 62.390 63.100 0.016 0.000 0.869 198 P CB 2.179 33.887 31.700 0.013 0.000 1.100 199 L N 4.373 125.562 121.223 -0.057 0.000 2.345 199 L HA 0.410 4.750 4.340 0.000 0.000 0.274 199 L C -0.786 175.984 176.870 -0.167 0.000 0.999 199 L CA -0.867 53.877 54.840 -0.160 0.000 0.849 199 L CB 0.857 42.685 42.059 -0.385 0.000 1.220 199 L HN 0.201 nan 8.230 nan 0.000 0.422 200 V N 1.767 121.652 119.914 -0.047 0.000 2.581 200 V HA 0.792 4.913 4.120 0.000 0.000 0.303 200 V C -0.386 175.919 176.094 0.352 0.000 1.041 200 V CA -0.574 61.789 62.300 0.104 0.000 0.907 200 V CB 1.313 33.259 31.823 0.204 0.000 0.994 200 V HN 0.818 nan 8.190 nan 0.000 0.442 201 c N 3.922 122.712 118.600 0.317 0.000 2.441 201 c HA 0.568 5.138 4.570 0.000 0.000 0.318 201 c C 0.019 174.233 174.090 0.205 0.000 1.222 201 c CA -0.887 55.631 56.329 0.315 0.000 1.474 201 c CB 1.040 43.649 42.510 0.166 0.000 2.125 201 c HN 1.063 nan 8.230 nan 0.000 0.479 202 K N 2.256 122.530 120.400 -0.211 0.000 2.349 202 K HA 0.507 4.827 4.320 0.000 0.000 0.289 202 K C -1.102 175.363 176.600 -0.224 0.000 1.064 202 K CA 0.059 55.944 56.287 -0.671 0.000 0.947 202 K CB 0.368 32.110 32.500 -1.264 0.000 1.007 202 K HN 0.619 nan 8.250 nan 0.000 0.478 203 V N 5.351 125.197 119.914 -0.115 0.000 2.409 203 V HA 0.130 4.250 4.120 0.000 0.000 0.290 203 V C -0.209 175.852 176.094 -0.055 0.000 1.017 203 V CA -0.826 61.452 62.300 -0.036 0.000 0.841 203 V CB 0.887 32.736 31.823 0.043 0.000 1.003 203 V HN 1.068 nan 8.190 nan 0.000 0.426 204 N N 4.119 122.782 118.700 -0.061 0.000 2.783 204 N HA -0.159 4.581 4.740 0.000 0.000 0.247 204 N C 0.974 176.450 175.510 -0.058 0.000 1.089 204 N CA 1.626 54.647 53.050 -0.048 0.000 0.690 204 N CB -1.001 37.466 38.487 -0.033 0.000 0.991 204 N HN 1.707 nan 8.380 nan 0.000 0.552 205 G N -1.574 107.168 108.800 -0.096 0.000 2.168 205 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 205 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 205 G C 0.130 174.966 174.900 -0.107 0.000 0.977 205 G CA 1.289 46.327 45.100 -0.103 0.000 0.659 205 G HN 1.572 nan 8.290 nan 0.000 0.533 206 T N -3.111 111.371 114.554 -0.120 0.000 2.893 206 T HA 0.553 4.903 4.350 0.000 0.000 0.293 206 T C -0.469 174.205 174.700 -0.043 0.000 1.027 206 T CA -0.917 61.164 62.100 -0.032 0.000 0.988 206 T CB 1.587 70.484 68.868 0.048 0.000 1.043 206 T HN 0.393 nan 8.240 nan 0.000 0.461 207 W N 2.156 123.541 121.300 0.142 0.000 2.287 207 W HA 0.637 5.297 4.660 0.000 0.000 0.313 207 W C -0.329 176.196 176.519 0.009 0.000 1.267 207 W CA -0.903 56.517 57.345 0.126 0.000 1.201 207 W CB 0.732 30.330 29.460 0.230 0.000 1.196 207 W HN 0.469 nan 8.180 nan 0.000 0.536 208 L N 2.687 124.064 121.223 0.257 0.000 2.386 208 L HA 0.335 4.675 4.340 0.000 0.000 0.271 208 L C 0.005 176.897 176.870 0.037 0.000 0.993 208 L CA -1.226 53.707 54.840 0.156 0.000 0.819 208 L CB 1.909 44.147 42.059 0.298 0.000 1.294 208 L HN 0.341 nan 8.230 nan 0.000 0.414 209 Q N 1.564 121.324 119.800 -0.066 0.000 2.369 209 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 209 Q C 0.660 176.567 176.000 -0.155 0.000 1.083 209 Q CA -0.090 55.624 55.803 -0.148 0.000 0.905 209 Q CB 1.457 30.096 28.738 -0.165 0.000 1.305 209 Q HN 0.862 nan 8.270 nan 0.000 0.465 210 A N 3.366 125.934 122.820 -0.420 0.000 1.968 210 A HA 0.216 4.537 4.320 0.000 0.000 0.217 210 A C 0.830 178.239 177.584 -0.291 0.000 1.169 210 A CA 1.261 52.851 52.037 -0.744 0.000 0.638 210 A CB 0.157 18.231 19.000 -1.543 0.000 0.812 210 A HN 0.750 nan 8.150 nan 0.000 0.446 211 G N -2.794 105.887 108.800 -0.198 0.000 2.600 211 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 211 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 211 G C -1.717 173.226 174.900 0.073 0.000 1.408 211 G CA -0.073 45.012 45.100 -0.025 0.000 0.782 211 G HN 0.406 nan 8.290 nan 0.000 0.482 212 V N 0.460 120.475 119.914 0.168 0.000 2.487 212 V HA 0.406 4.526 4.120 0.000 0.000 0.298 212 V C 0.403 176.606 176.094 0.181 0.000 1.028 212 V CA -0.802 61.589 62.300 0.152 0.000 0.860 212 V CB 1.572 33.437 31.823 0.069 0.000 0.991 212 V HN 0.655 nan 8.190 nan 0.000 0.427 213 V N 3.999 123.990 119.914 0.129 0.000 2.486 213 V HA 0.012 4.132 4.120 0.000 0.000 0.290 213 V C 1.184 177.242 176.094 -0.060 0.000 0.991 213 V CA 1.353 63.564 62.300 -0.148 0.000 1.142 213 V CB 0.482 32.258 31.823 -0.077 0.000 0.926 213 V HN 1.105 nan 8.190 nan 0.000 0.472 214 S N 5.324 120.948 115.700 -0.126 0.000 2.942 214 S HA 0.336 4.806 4.470 0.000 0.000 0.220 214 S C 0.120 174.844 174.600 0.206 0.000 0.945 214 S CA 0.189 58.485 58.200 0.161 0.000 0.851 214 S CB 0.477 63.827 63.200 0.249 0.000 0.820 214 S HN 0.889 nan 8.310 nan 0.000 0.624 215 W N -0.310 120.882 121.300 -0.180 0.000 2.803 215 W HA 0.627 5.287 4.660 0.000 0.000 0.424 215 W C -0.543 175.898 176.519 -0.130 0.000 1.092 215 W CA -0.408 56.836 57.345 -0.168 0.000 1.184 215 W CB 0.260 29.614 29.460 -0.176 0.000 1.470 215 W HN 0.624 nan 8.180 nan 0.000 0.598 216 G N 0.221 109.053 108.800 0.053 0.000 2.355 216 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 216 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 216 G C -1.959 173.079 174.900 0.229 0.000 1.507 216 G CA -0.676 44.376 45.100 -0.080 0.000 0.823 216 G HN 0.819 nan 8.290 nan 0.000 0.569 220 c N 0.983 119.588 118.600 0.008 0.000 3.206 220 c HA 0.789 5.359 4.570 0.000 0.000 0.206 220 c C -0.389 173.694 174.090 -0.012 0.000 1.836 220 c CA -0.610 55.717 56.329 -0.004 0.000 1.382 220 c CB -0.954 41.560 42.510 0.007 0.000 2.405 220 c HN 0.596 nan 8.230 nan 0.000 0.516 221 Q N 0.006 119.777 119.800 -0.048 0.000 2.920 221 Q HA 0.162 4.502 4.340 0.000 0.000 0.255 221 Q C -3.170 172.779 176.000 -0.086 0.000 0.976 221 Q CA -0.754 55.014 55.803 -0.057 0.000 0.862 221 Q CB 0.661 29.367 28.738 -0.054 0.000 1.952 221 Q HN 0.023 nan 8.270 nan 0.000 0.489 222 P HA 0.104 nan 4.420 nan 0.000 0.263 222 P C -0.394 176.826 177.300 -0.133 0.000 1.195 222 P CA 0.641 63.689 63.100 -0.087 0.000 0.762 222 P CB 0.103 31.765 31.700 -0.063 0.000 0.799 223 N N 1.579 120.191 118.700 -0.146 0.000 2.725 223 N HA -0.199 4.541 4.740 0.000 0.000 0.249 223 N C -0.508 174.760 175.510 -0.403 0.000 1.103 223 N CA 0.171 53.098 53.050 -0.205 0.000 0.707 223 N CB -0.535 37.856 38.487 -0.160 0.000 1.043 223 N HN 0.383 nan 8.380 nan 0.000 0.553 224 R N -0.711 119.552 120.500 -0.395 0.000 2.627 224 R HA 0.219 4.559 4.340 0.000 0.000 0.251 224 R C -2.706 173.440 176.300 -0.256 0.000 1.524 224 R CA -0.998 54.722 56.100 -0.634 0.000 1.606 224 R CB 0.652 30.693 30.300 -0.431 0.000 1.396 224 R HN 0.167 nan 8.270 nan 0.000 0.724 225 P HA 0.043 nan 4.420 nan 0.000 0.269 225 P C 0.533 177.846 177.300 0.021 0.000 1.215 225 P CA 0.040 63.131 63.100 -0.014 0.000 0.780 225 P CB 0.873 32.578 31.700 0.008 0.000 0.898 226 G N 2.217 111.010 108.800 -0.012 0.000 2.432 226 G HA2 0.340 4.301 3.960 0.000 0.000 0.239 226 G HA3 0.340 4.301 3.960 0.000 0.000 0.239 226 G C -0.198 174.592 174.900 -0.183 0.000 1.291 226 G CA -0.348 44.672 45.100 -0.135 0.000 0.863 226 G HN 0.379 nan 8.290 nan 0.000 0.560 227 I N 1.275 121.504 120.570 -0.569 0.000 2.441 227 I HA 0.410 4.580 4.170 0.000 0.000 0.295 227 I C -0.885 174.923 176.117 -0.515 0.000 0.994 227 I CA -1.156 59.814 61.300 -0.550 0.000 1.144 227 I CB 1.382 38.655 38.000 -1.211 0.000 1.314 227 I HN 0.353 nan 8.210 nan 0.000 0.445 228 Y N 2.071 122.272 120.300 -0.165 0.000 2.536 228 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 228 Y C 0.699 176.604 175.900 0.008 0.000 1.000 228 Y CA -1.067 56.998 58.100 -0.059 0.000 1.051 228 Y CB 1.450 39.871 38.460 -0.065 0.000 1.259 228 Y HN 0.404 nan 8.280 nan 0.000 0.468 229 T N 2.900 117.567 114.554 0.189 0.000 2.870 229 T HA 0.144 4.494 4.350 0.000 0.000 0.300 229 T C 0.189 175.001 174.700 0.186 0.000 0.989 229 T CA -0.466 61.732 62.100 0.163 0.000 1.139 229 T CB 0.069 68.992 68.868 0.091 0.000 0.920 229 T HN 0.430 nan 8.240 nan 0.000 0.537 230 R N 3.701 124.319 120.500 0.198 0.000 2.288 230 R HA 0.202 4.543 4.340 0.000 0.000 0.330 230 R C 0.952 177.419 176.300 0.278 0.000 1.069 230 R CA -0.306 55.912 56.100 0.198 0.000 0.941 230 R CB 0.076 30.483 30.300 0.179 0.000 0.998 230 R HN 0.514 nan 8.270 nan 0.000 0.452 231 V N 3.463 123.513 119.914 0.226 0.000 2.332 231 V HA -0.292 3.828 4.120 0.000 0.000 0.248 231 V C 2.421 178.673 176.094 0.264 0.000 1.055 231 V CA 2.453 64.903 62.300 0.250 0.000 1.038 231 V CB -0.734 31.186 31.823 0.162 0.000 0.651 231 V HN 0.989 nan 8.190 nan 0.000 0.450 232 T N -2.086 112.615 114.554 0.245 0.000 2.822 232 T HA -0.331 4.019 4.350 0.000 0.000 0.270 232 T C 1.813 176.589 174.700 0.127 0.000 1.064 232 T CA 1.999 64.210 62.100 0.185 0.000 1.131 232 T CB -0.670 68.301 68.868 0.172 0.000 0.858 232 T HN 0.505 nan 8.240 nan 0.000 0.483 233 Y N 1.260 121.551 120.300 -0.014 0.000 2.293 233 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 233 Y C 0.968 176.628 175.900 -0.399 0.000 1.137 233 Y CA 0.553 58.501 58.100 -0.253 0.000 1.202 233 Y CB -0.086 38.117 38.460 -0.427 0.000 0.990 233 Y HN 0.310 nan 8.280 nan 0.000 0.537 234 Y N -1.569 118.924 120.300 0.321 0.000 2.681 234 Y HA 0.144 4.694 4.550 0.000 0.000 0.267 234 Y C 1.315 177.383 175.900 0.280 0.000 1.166 234 Y CA -0.606 57.691 58.100 0.328 0.000 1.209 234 Y CB 0.010 38.654 38.460 0.305 0.000 1.161 234 Y HN 0.041 nan 8.280 nan 0.000 0.534 235 L N 0.492 121.859 121.223 0.239 0.000 2.017 235 L HA -0.206 4.134 4.340 0.000 0.000 0.208 235 L C 1.631 178.562 176.870 0.102 0.000 1.073 235 L CA 1.800 56.701 54.840 0.102 0.000 0.745 235 L CB -0.655 41.470 42.059 0.111 0.000 0.894 235 L HN 0.236 nan 8.230 nan 0.000 0.432 236 D N -1.988 118.529 120.400 0.195 0.000 2.117 236 D HA -0.267 4.373 4.640 0.000 0.000 0.197 236 D C 1.922 178.371 176.300 0.248 0.000 0.987 236 D CA 1.155 55.281 54.000 0.210 0.000 0.829 236 D CB -0.383 40.518 40.800 0.169 0.000 0.961 236 D HN 0.489 nan 8.370 nan 0.000 0.460 237 W N 1.671 123.074 121.300 0.171 0.000 2.355 237 W HA -0.109 4.551 4.660 0.000 0.000 0.309 237 W C 2.123 178.747 176.519 0.174 0.000 1.206 237 W CA 1.147 58.606 57.345 0.190 0.000 1.284 237 W CB -0.446 29.198 29.460 0.307 0.000 1.145 237 W HN -0.136 nan 8.180 nan 0.000 0.502 238 I N -0.240 120.418 120.570 0.146 0.000 2.127 238 I HA -0.382 3.788 4.170 0.000 0.000 0.241 238 I C 2.245 178.197 176.117 -0.274 0.000 1.075 238 I CA 1.560 62.757 61.300 -0.172 0.000 1.334 238 I CB -0.989 36.939 38.000 -0.120 0.000 1.040 238 I HN 0.001 nan 8.210 nan 0.000 0.405 239 H N -0.457 118.562 119.070 -0.084 0.000 2.568 239 H HA -0.146 4.410 4.556 0.000 0.000 0.281 239 H C 1.880 177.069 175.328 -0.232 0.000 1.028 239 H CA 0.874 56.834 56.048 -0.146 0.000 1.199 239 H CB -0.589 29.129 29.762 -0.072 0.000 1.352 239 H HN 0.419 nan 8.280 nan 0.000 0.605 240 H N -0.501 118.371 119.070 -0.330 0.000 2.529 240 H HA -0.072 4.484 4.556 0.000 0.000 0.277 240 H C 0.594 175.378 175.328 -0.906 0.000 0.999 240 H CA 0.977 56.673 56.048 -0.587 0.000 1.256 240 H CB 0.379 29.703 29.762 -0.730 0.000 1.402 240 H HN 0.335 nan 8.280 nan 0.000 0.566 241 Y N -1.361 118.719 120.300 -0.366 0.000 2.652 241 Y HA 0.193 4.743 4.550 0.000 0.000 0.274 241 Y C 0.776 176.140 175.900 -0.892 0.000 1.148 241 Y CA -0.094 57.649 58.100 -0.594 0.000 1.219 241 Y CB 0.895 38.833 38.460 -0.871 0.000 1.337 241 Y HN -0.180 nan 8.280 nan 0.000 0.490 242 V N 3.294 122.790 119.914 -0.697 0.000 2.407 242 V HA 0.307 4.427 4.120 0.000 0.000 0.278 242 V C -2.024 173.896 176.094 -0.290 0.000 1.037 242 V CA -2.005 59.837 62.300 -0.764 0.000 0.900 242 V CB 1.138 32.571 31.823 -0.650 0.000 0.983 242 V HN -0.055 nan 8.190 nan 0.000 0.459 243 P HA 0.258 nan 4.420 nan 0.000 0.306 243 P C -0.261 177.068 177.300 0.048 0.000 1.301 243 P CA -0.279 62.783 63.100 -0.063 0.000 0.744 243 P CB 0.610 32.318 31.700 0.013 0.000 1.400 244 K N 0.000 120.437 120.400 0.062 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.323 56.287 0.059 0.000 0.838 244 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543