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 3dll_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 Q N 1.815 121.624 119.800 0.015 0.000 2.289 3 Q HA 0.388 4.728 4.340 -0.000 0.000 0.273 3 Q C 0.062 176.072 176.000 0.016 0.000 1.029 3 Q CA 0.161 55.974 55.803 0.017 0.000 0.896 3 Q CB -0.159 28.593 28.738 0.023 0.000 1.182 3 Q HN 0.764 nan 8.270 nan 0.000 0.385 4 I N 1.763 122.340 120.570 0.012 0.000 2.363 4 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 4 I C -0.028 176.096 176.117 0.012 0.000 1.075 4 I CA -0.426 60.879 61.300 0.009 0.000 1.333 4 I CB 0.001 38.002 38.000 0.001 0.000 1.415 4 I HN 0.518 nan 8.210 nan 0.000 0.502 5 N N 3.965 122.675 118.700 0.017 0.000 2.305 5 N HA 0.069 4.809 4.740 -0.000 0.000 0.232 5 N C 0.608 176.128 175.510 0.017 0.000 1.274 5 N CA -0.191 52.874 53.050 0.025 0.000 0.870 5 N CB 1.607 40.111 38.487 0.028 0.000 1.105 5 N HN 0.544 nan 8.380 nan 0.000 0.436 6 V N 0.504 120.434 119.914 0.026 0.000 3.250 6 V HA 0.130 4.250 4.120 -0.000 0.000 0.240 6 V C 0.178 176.275 176.094 0.005 0.000 1.275 6 V CA 0.408 62.707 62.300 -0.002 0.000 1.206 6 V CB 0.444 32.251 31.823 -0.025 0.000 0.976 6 V HN 0.541 nan 8.190 nan 0.000 0.467 7 I N 1.994 122.604 120.570 0.067 0.000 2.315 7 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 7 I C 1.398 177.568 176.117 0.087 0.000 1.006 7 I CA 0.315 61.678 61.300 0.105 0.000 1.265 7 I CB -0.159 37.980 38.000 0.232 0.000 1.387 7 I HN 0.426 nan 8.210 nan 0.000 0.475 8 G N 5.767 114.609 108.800 0.071 0.000 2.321 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 8 G C 0.137 175.060 174.900 0.038 0.000 1.018 8 G CA 1.154 46.287 45.100 0.055 0.000 0.855 8 G HN 0.955 nan 8.290 nan 0.000 0.507 9 Q N -3.733 116.085 119.800 0.029 0.000 2.986 9 Q HA 0.331 4.671 4.340 -0.000 0.000 0.332 9 Q C -0.442 175.566 176.000 0.014 0.000 0.791 9 Q CA -0.301 55.515 55.803 0.020 0.000 0.969 9 Q CB -0.190 28.563 28.738 0.025 0.000 1.372 9 Q HN 0.341 nan 8.270 nan 0.000 0.487 10 N N -1.313 117.395 118.700 0.012 0.000 2.066 10 N HA 0.112 4.852 4.740 -0.000 0.000 0.223 10 N C 0.134 175.650 175.510 0.009 0.000 1.403 10 N CA 0.752 53.806 53.050 0.008 0.000 0.766 10 N CB 1.125 39.612 38.487 0.001 0.000 1.207 10 N HN 0.721 nan 8.380 nan 0.000 0.545 11 G N -0.037 108.771 108.800 0.013 0.000 2.421 11 G HA2 0.382 4.342 3.960 -0.000 0.000 0.238 11 G HA3 0.382 4.342 3.960 -0.000 0.000 0.238 11 G C 0.896 175.804 174.900 0.013 0.000 1.544 11 G CA 1.350 46.457 45.100 0.012 0.000 1.044 11 G HN 0.517 nan 8.290 nan 0.000 0.537 12 G N -1.734 107.075 108.800 0.014 0.000 3.532 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.196 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.196 12 G C 1.360 176.268 174.900 0.013 0.000 2.074 12 G CA 0.711 45.819 45.100 0.015 0.000 1.323 12 G HN 0.560 nan 8.290 nan 0.000 0.439 13 R N 1.867 122.374 120.500 0.010 0.000 2.338 13 R HA -0.118 4.222 4.340 -0.000 0.000 0.272 13 R C 1.672 177.978 176.300 0.010 0.000 1.180 13 R CA 1.751 57.856 56.100 0.009 0.000 1.020 13 R CB -1.785 28.519 30.300 0.007 0.000 0.885 13 R HN 0.633 nan 8.270 nan 0.000 0.488 14 T N 0.853 115.413 114.554 0.011 0.000 2.595 14 T HA 0.054 4.404 4.350 -0.000 0.000 0.339 14 T C 0.520 175.227 174.700 0.012 0.000 1.059 14 T CA 0.205 62.311 62.100 0.011 0.000 1.035 14 T CB 0.180 69.055 68.868 0.012 0.000 1.003 14 T HN 0.140 nan 8.240 nan 0.000 0.540 15 I N 0.260 120.836 120.570 0.011 0.000 8.741 15 I HA -0.175 3.995 4.170 -0.000 0.000 0.126 15 I C 0.281 176.404 176.117 0.011 0.000 1.837 15 I CA 0.348 61.654 61.300 0.011 0.000 2.078 15 I CB -1.005 37.004 38.000 0.014 0.000 3.843 15 I HN 0.817 nan 8.210 nan 0.000 0.182 16 E N 6.465 126.671 120.200 0.009 0.000 2.194 16 E HA 0.402 4.752 4.350 -0.000 0.000 0.284 16 E C -0.474 176.132 176.600 0.010 0.000 1.035 16 E CA -0.888 55.517 56.400 0.008 0.000 0.836 16 E CB 1.308 31.012 29.700 0.007 0.000 1.070 16 E HN 0.215 nan 8.360 nan 0.000 0.401 17 L N 5.182 126.412 121.223 0.011 0.000 2.255 17 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 17 L C -2.078 174.799 176.870 0.011 0.000 1.046 17 L CA -1.989 52.858 54.840 0.012 0.000 0.816 17 L CB 0.149 42.217 42.059 0.014 0.000 1.197 17 L HN 0.327 nan 8.230 nan 0.000 0.427 18 P HA -0.138 nan 4.420 nan 0.000 0.259 18 P C -0.666 176.640 177.300 0.010 0.000 1.120 18 P CA 0.751 63.857 63.100 0.010 0.000 0.759 18 P CB 0.208 31.914 31.700 0.011 0.000 0.704 19 L N 5.946 127.174 121.223 0.008 0.000 2.292 19 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 19 L C -0.681 176.194 176.870 0.008 0.000 1.065 19 L CA -1.528 53.317 54.840 0.008 0.000 0.806 19 L CB 0.185 42.248 42.059 0.006 0.000 1.175 19 L HN 0.375 nan 8.230 nan 0.000 0.431 20 P HA 0.168 nan 4.420 nan 0.000 0.325 20 P C -0.367 176.940 177.300 0.012 0.000 1.382 20 P CA -0.382 62.724 63.100 0.010 0.000 0.863 20 P CB 0.555 32.260 31.700 0.009 0.000 2.140 21 E N 0.293 120.500 120.200 0.012 0.000 2.323 21 E HA 0.324 4.674 4.350 -0.000 0.000 0.313 21 E C -0.516 176.093 176.600 0.016 0.000 1.236 21 E CA -0.214 56.194 56.400 0.013 0.000 1.333 21 E CB -0.780 28.927 29.700 0.012 0.000 1.138 21 E HN 0.084 nan 8.360 nan 0.000 0.492 22 V N 1.920 121.846 119.914 0.019 0.000 3.718 22 V HA -0.296 3.824 4.120 -0.000 0.000 0.530 22 V C -0.042 176.065 176.094 0.023 0.000 0.682 22 V CA 0.967 63.281 62.300 0.024 0.000 2.090 22 V CB -0.175 31.664 31.823 0.026 0.000 2.494 22 V HN 0.778 nan 8.190 nan 0.000 0.517 23 N N 1.380 120.097 118.700 0.028 0.000 2.640 23 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 23 N C 0.855 176.389 175.510 0.039 0.000 1.174 23 N CA 0.196 53.263 53.050 0.028 0.000 0.791 23 N CB 1.887 40.390 38.487 0.027 0.000 1.279 23 N HN 0.931 nan 8.380 nan 0.000 0.535 24 S N 1.687 117.407 115.700 0.033 0.000 2.390 24 S HA -0.238 4.232 4.470 -0.000 0.000 0.234 24 S C 2.070 176.709 174.600 0.064 0.000 1.063 24 S CA 1.793 60.016 58.200 0.039 0.000 1.108 24 S CB -1.200 62.004 63.200 0.005 0.000 0.975 24 S HN 0.576 nan 8.310 nan 0.000 0.442 25 G N 1.598 110.427 108.800 0.048 0.000 2.679 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.222 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.222 25 G C 1.418 176.397 174.900 0.132 0.000 1.164 25 G CA 1.694 46.846 45.100 0.086 0.000 0.769 25 G HN 0.630 nan 8.290 nan 0.000 0.610 26 V N 0.719 120.687 119.914 0.089 0.000 2.871 26 V HA 0.032 4.152 4.120 -0.000 0.000 0.256 26 V C 2.666 178.819 176.094 0.098 0.000 1.082 26 V CA 0.670 63.018 62.300 0.080 0.000 1.105 26 V CB -0.094 31.757 31.823 0.046 0.000 0.713 26 V HN 0.192 nan 8.190 nan 0.000 0.473 27 L N -0.515 120.775 121.223 0.112 0.000 2.109 27 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 27 L C 2.189 179.170 176.870 0.185 0.000 1.086 27 L CA 1.736 56.651 54.840 0.126 0.000 0.760 27 L CB -1.717 40.408 42.059 0.111 0.000 0.910 27 L HN 0.479 nan 8.230 nan 0.000 0.437 28 H N 0.341 119.452 119.070 0.068 0.000 2.446 28 H HA -0.260 4.296 4.556 0.000 0.000 0.296 28 H C 2.142 177.528 175.328 0.098 0.000 1.047 28 H CA 1.977 58.069 56.048 0.075 0.000 1.156 28 H CB 0.277 30.077 29.762 0.062 0.000 1.405 28 H HN 0.274 nan 8.280 nan 0.000 0.588 29 E N -0.306 119.956 120.200 0.103 0.000 2.110 29 E HA -0.281 4.069 4.350 -0.000 0.000 0.225 29 E C 2.315 178.984 176.600 0.116 0.000 1.063 29 E CA 2.523 58.951 56.400 0.048 0.000 0.906 29 E CB -0.193 29.547 29.700 0.067 0.000 0.795 29 E HN 0.324 nan 8.360 nan 0.000 0.479 30 V N 0.641 120.622 119.914 0.112 0.000 2.277 30 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 30 V C 2.526 178.784 176.094 0.274 0.000 1.074 30 V CA 2.306 64.695 62.300 0.149 0.000 1.058 30 V CB -1.062 30.819 31.823 0.097 0.000 0.656 30 V HN 0.483 nan 8.190 nan 0.000 0.449 31 V N -2.842 117.183 119.914 0.186 0.000 2.407 31 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 31 V C 2.243 178.361 176.094 0.039 0.000 1.041 31 V CA 2.227 64.598 62.300 0.118 0.000 1.040 31 V CB -1.528 30.349 31.823 0.090 0.000 0.671 31 V HN 0.508 nan 8.190 nan 0.000 0.455 32 T N -0.237 114.344 114.554 0.044 0.000 2.680 32 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 32 T C 1.287 176.043 174.700 0.092 0.000 1.033 32 T CA 2.739 64.847 62.100 0.013 0.000 1.152 32 T CB -0.616 68.216 68.868 -0.060 0.000 0.859 32 T HN 0.857 nan 8.240 nan 0.000 0.452 33 W N 1.687 122.963 121.300 -0.041 0.000 2.363 33 W HA -0.117 4.543 4.660 -0.000 0.000 0.296 33 W C 2.278 178.706 176.519 -0.153 0.000 1.212 33 W CA 0.968 58.226 57.345 -0.146 0.000 1.260 33 W CB -0.364 28.949 29.460 -0.245 0.000 1.131 33 W HN 0.302 nan 8.180 nan 0.000 0.530 34 Q N 0.319 119.927 119.800 -0.321 0.000 2.124 34 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 34 Q C 2.256 177.967 176.000 -0.482 0.000 0.977 34 Q CA 2.230 57.672 55.803 -0.602 0.000 0.850 34 Q CB -0.572 28.063 28.738 -0.172 0.000 0.901 34 Q HN 0.405 nan 8.270 nan 0.000 0.429 35 L N 0.453 121.485 121.223 -0.319 0.000 1.956 35 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 35 L C 2.568 179.318 176.870 -0.201 0.000 1.073 35 L CA 1.224 55.921 54.840 -0.239 0.000 0.762 35 L CB -1.229 40.727 42.059 -0.171 0.000 0.889 35 L HN 0.205 nan 8.230 nan 0.000 0.433 36 A N 0.062 122.815 122.820 -0.112 0.000 1.900 36 A HA -0.416 3.904 4.320 -0.000 0.000 0.225 36 A C 2.523 180.053 177.584 -0.090 0.000 1.414 36 A CA 3.246 55.342 52.037 0.098 0.000 0.702 36 A CB -1.425 17.588 19.000 0.022 0.000 0.845 36 A HN 0.474 nan 8.150 nan 0.000 0.478 37 S N -1.284 114.183 115.700 -0.388 0.000 2.481 37 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 37 S C 1.958 176.444 174.600 -0.190 0.000 0.996 37 S CA 1.176 59.200 58.200 -0.292 0.000 0.942 37 S CB -0.337 62.609 63.200 -0.423 0.000 0.768 37 S HN 0.595 nan 8.310 nan 0.000 0.520 38 R N 0.292 120.671 120.500 -0.202 0.000 2.161 38 R HA 0.197 4.537 4.340 -0.000 0.000 0.213 38 R C 1.202 177.447 176.300 -0.091 0.000 1.055 38 R CA 0.082 56.103 56.100 -0.132 0.000 0.996 38 R CB -0.009 30.208 30.300 -0.139 0.000 0.901 38 R HN 0.258 nan 8.270 nan 0.000 0.456 39 R N 1.743 122.191 120.500 -0.088 0.000 2.543 39 R HA 0.097 4.437 4.340 -0.000 0.000 0.277 39 R C -0.409 175.865 176.300 -0.045 0.000 1.074 39 R CA 0.141 56.195 56.100 -0.077 0.000 1.076 39 R CB 0.579 30.809 30.300 -0.116 0.000 0.993 39 R HN -0.078 nan 8.270 nan 0.000 0.459 40 R N 2.347 122.820 120.500 -0.045 0.000 2.371 40 R HA 0.221 4.561 4.340 -0.000 0.000 0.312 40 R C -0.628 175.658 176.300 -0.023 0.000 0.980 40 R CA -0.391 55.694 56.100 -0.025 0.000 0.867 40 R CB 1.589 31.874 30.300 -0.025 0.000 1.163 40 R HN 0.863 nan 8.270 nan 0.000 0.492 41 G N 2.197 110.993 108.800 -0.006 0.000 2.661 41 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 41 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 41 G C 0.748 175.647 174.900 -0.003 0.000 0.781 41 G CA 0.073 45.171 45.100 -0.004 0.000 1.860 41 G HN 0.732 nan 8.290 nan 0.000 0.512 42 T N -1.480 113.068 114.554 -0.010 0.000 3.041 42 T HA 0.437 4.787 4.350 -0.000 0.000 0.276 42 T C 1.134 175.830 174.700 -0.007 0.000 0.948 42 T CA 0.458 62.554 62.100 -0.007 0.000 0.885 42 T CB 0.597 69.460 68.868 -0.008 0.000 1.175 42 T HN 0.623 nan 8.240 nan 0.000 0.529 43 A N 2.609 125.422 122.820 -0.012 0.000 2.544 43 A HA 0.617 4.937 4.320 -0.000 0.000 0.301 43 A C 0.581 178.163 177.584 -0.003 0.000 1.368 43 A CA -0.487 51.544 52.037 -0.011 0.000 1.045 43 A CB -0.621 18.368 19.000 -0.018 0.000 1.129 43 A HN 0.654 nan 8.150 nan 0.000 0.540 44 S N 1.469 117.169 115.700 0.001 0.000 2.536 44 S HA 0.792 5.262 4.470 -0.000 0.000 0.298 44 S C -0.201 174.404 174.600 0.007 0.000 1.083 44 S CA -0.598 57.606 58.200 0.006 0.000 0.995 44 S CB 1.840 65.044 63.200 0.007 0.000 1.058 44 S HN 0.644 nan 8.310 nan 0.000 0.488 45 T N 0.495 115.056 114.554 0.012 0.000 2.908 45 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 45 T C 0.242 174.948 174.700 0.010 0.000 1.034 45 T CA -0.808 61.298 62.100 0.011 0.000 1.010 45 T CB 0.871 69.749 68.868 0.016 0.000 1.068 45 T HN 0.506 nan 8.240 nan 0.000 0.481 46 R N 3.121 123.624 120.500 0.005 0.000 3.457 46 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 46 R C 1.515 177.814 176.300 -0.002 0.000 1.833 46 R CA 0.112 56.212 56.100 0.001 0.000 1.554 46 R CB -1.815 28.483 30.300 -0.003 0.000 1.143 46 R HN 0.861 nan 8.270 nan 0.000 0.557 47 T N 1.247 115.805 114.554 0.007 0.000 1.924 47 T HA -0.314 4.036 4.350 -0.000 0.000 0.152 47 T C 0.598 175.290 174.700 -0.013 0.000 1.902 47 T CA 1.294 63.398 62.100 0.008 0.000 1.015 47 T CB -0.417 68.473 68.868 0.036 0.000 0.843 47 T HN 0.361 nan 8.240 nan 0.000 0.389 48 R N 1.746 122.242 120.500 -0.006 0.000 2.531 48 R HA 0.101 4.441 4.340 -0.000 0.000 0.269 48 R C 1.315 177.593 176.300 -0.036 0.000 0.898 48 R CA 0.568 56.656 56.100 -0.019 0.000 1.111 48 R CB -0.251 30.045 30.300 -0.007 0.000 0.865 48 R HN 0.636 nan 8.270 nan 0.000 0.427 49 A N 2.757 125.543 122.820 -0.056 0.000 2.259 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.212 49 A C 1.832 179.383 177.584 -0.055 0.000 1.178 49 A CA 1.584 53.580 52.037 -0.069 0.000 0.734 49 A CB -0.310 18.637 19.000 -0.089 0.000 0.774 49 A HN 0.847 nan 8.150 nan 0.000 0.481 50 Q N -0.705 119.073 119.800 -0.038 0.000 2.511 50 Q HA 0.001 4.341 4.340 -0.000 0.000 0.236 50 Q C 1.499 177.487 176.000 -0.020 0.000 0.893 50 Q CA 0.908 56.694 55.803 -0.029 0.000 0.947 50 Q CB 0.068 28.793 28.738 -0.021 0.000 1.110 50 Q HN 0.505 nan 8.270 nan 0.000 0.591 51 V N 1.194 121.098 119.914 -0.016 0.000 3.207 51 V HA -0.150 3.970 4.120 -0.000 0.000 0.273 51 V C 1.170 177.258 176.094 -0.011 0.000 1.182 51 V CA 0.938 63.232 62.300 -0.010 0.000 1.186 51 V CB -1.908 29.912 31.823 -0.004 0.000 0.801 51 V HN 0.387 nan 8.190 nan 0.000 0.548 52 S N -0.965 114.726 115.700 -0.016 0.000 2.521 52 S HA 0.548 5.018 4.470 -0.000 0.000 0.278 52 S C 0.011 174.603 174.600 -0.013 0.000 1.140 52 S CA -0.771 57.421 58.200 -0.014 0.000 1.028 52 S CB 1.174 64.364 63.200 -0.018 0.000 1.203 52 S HN 0.244 nan 8.310 nan 0.000 0.491 53 K N 1.004 121.398 120.400 -0.010 0.000 2.502 53 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 53 K C -1.436 175.159 176.600 -0.008 0.000 0.947 53 K CA -0.201 56.081 56.287 -0.008 0.000 0.834 53 K CB 1.344 33.842 32.500 -0.003 0.000 1.112 53 K HN 0.833 nan 8.250 nan 0.000 0.427 54 T N 0.589 115.137 114.554 -0.010 0.000 3.087 54 T HA 0.313 4.663 4.350 -0.000 0.000 0.351 54 T C 0.123 174.818 174.700 -0.008 0.000 1.520 54 T CA -0.681 61.413 62.100 -0.010 0.000 1.111 54 T CB 1.565 70.418 68.868 -0.025 0.000 1.353 54 T HN 0.638 nan 8.240 nan 0.000 0.481 55 G N 0.887 109.688 108.800 0.002 0.000 2.443 55 G HA2 0.309 4.269 3.960 -0.000 0.000 0.286 55 G HA3 0.309 4.269 3.960 -0.000 0.000 0.286 55 G C 0.451 175.350 174.900 -0.002 0.000 1.393 55 G CA 0.041 45.145 45.100 0.005 0.000 1.080 55 G HN 0.634 nan 8.290 nan 0.000 0.566 56 R N -1.464 119.038 120.500 0.003 0.000 2.526 56 R HA 0.119 4.459 4.340 -0.000 0.000 0.346 56 R C 0.231 176.534 176.300 0.005 0.000 0.926 56 R CA 0.005 56.102 56.100 -0.004 0.000 1.147 56 R CB 0.844 31.139 30.300 -0.009 0.000 1.629 56 R HN 0.417 nan 8.270 nan 0.000 0.516 57 K N 1.058 121.471 120.400 0.022 0.000 3.167 57 K HA 0.186 4.506 4.320 -0.000 0.000 0.208 57 K C 0.455 177.095 176.600 0.067 0.000 1.159 57 K CA -0.323 55.983 56.287 0.032 0.000 1.018 57 K CB 0.699 33.211 32.500 0.020 0.000 0.927 57 K HN -0.129 nan 8.250 nan 0.000 0.476 58 M N 0.608 120.266 119.600 0.095 0.000 7.370 58 M HA -0.388 4.092 4.480 -0.000 0.000 0.363 58 M C -0.031 176.457 176.300 0.313 0.000 0.481 58 M CA 2.109 57.520 55.300 0.185 0.000 1.284 58 M CB -0.595 32.118 32.600 0.189 0.000 0.569 58 M HN 0.354 nan 8.290 nan 0.000 1.105 59 Y N -2.291 118.049 120.300 0.067 0.000 3.323 59 Y HA 0.576 5.126 4.550 0.000 0.000 0.285 59 Y C 0.857 176.779 175.900 0.037 0.000 1.897 59 Y CA -0.661 57.472 58.100 0.054 0.000 0.959 59 Y CB -0.117 38.386 38.460 0.071 0.000 1.453 59 Y HN 0.561 nan 8.280 nan 0.000 0.602 60 G N 0.316 109.230 108.800 0.189 0.000 2.699 60 G HA2 0.259 4.219 3.960 -0.000 0.000 0.246 60 G HA3 0.259 4.219 3.960 -0.000 0.000 0.246 60 G C 0.083 175.039 174.900 0.093 0.000 1.219 60 G CA 0.040 45.186 45.100 0.076 0.000 0.866 60 G HN 0.481 nan 8.290 nan 0.000 0.572 61 Q N -0.963 118.866 119.800 0.047 0.000 2.390 61 Q HA 0.190 4.530 4.340 -0.000 0.000 0.216 61 Q C 0.758 176.771 176.000 0.022 0.000 0.916 61 Q CA 0.809 56.632 55.803 0.034 0.000 0.911 61 Q CB 0.273 29.023 28.738 0.019 0.000 1.035 61 Q HN 0.408 nan 8.270 nan 0.000 0.541 62 K N -1.593 118.819 120.400 0.021 0.000 2.536 62 K HA 0.478 4.798 4.320 -0.000 0.000 0.269 62 K C -0.250 176.362 176.600 0.020 0.000 0.965 62 K CA -0.031 56.264 56.287 0.014 0.000 0.860 62 K CB 1.278 33.781 32.500 0.006 0.000 1.423 62 K HN 0.310 nan 8.250 nan 0.000 0.438 63 G N 1.121 109.933 108.800 0.019 0.000 2.176 63 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 63 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 63 G C 0.557 175.479 174.900 0.037 0.000 0.979 63 G CA 1.074 46.186 45.100 0.021 0.000 0.641 63 G HN 0.753 nan 8.290 nan 0.000 0.530 64 T N -0.580 114.010 114.554 0.060 0.000 3.113 64 T HA 0.437 4.787 4.350 -0.000 0.000 0.256 64 T C 1.824 176.564 174.700 0.067 0.000 1.131 64 T CA 1.012 63.172 62.100 0.100 0.000 1.074 64 T CB 0.201 69.176 68.868 0.179 0.000 0.944 64 T HN 2.257 nan 8.240 nan 0.000 0.516 65 G N 2.936 111.759 108.800 0.039 0.000 3.320 65 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.430 65 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.430 65 G C -0.339 174.571 174.900 0.017 0.000 0.806 65 G CA -0.383 44.731 45.100 0.022 0.000 0.746 65 G HN 0.795 nan 8.290 nan 0.000 0.414 66 N N -0.727 117.974 118.700 0.001 0.000 2.394 66 N HA 0.075 4.815 4.740 -0.000 0.000 0.288 66 N C 0.503 176.003 175.510 -0.017 0.000 1.501 66 N CA 1.728 54.771 53.050 -0.012 0.000 0.707 66 N CB -1.034 37.449 38.487 -0.007 0.000 0.936 66 N HN 2.326 nan 8.380 nan 0.000 0.475 67 A N 2.187 124.973 122.820 -0.056 0.000 3.124 67 A HA 0.644 4.964 4.320 -0.000 0.000 0.081 67 A C -0.285 177.118 177.584 -0.302 0.000 1.428 67 A CA 0.518 52.490 52.037 -0.107 0.000 2.137 67 A CB 0.324 19.322 19.000 -0.005 0.000 2.180 67 A HN 1.164 nan 8.150 nan 0.000 0.944 68 R N 0.574 120.926 120.500 -0.247 0.000 2.239 68 R HA -0.102 4.238 4.340 -0.000 0.000 0.360 68 R C -1.818 174.244 176.300 -0.396 0.000 1.049 68 R CA 0.813 56.765 56.100 -0.247 0.000 0.712 68 R CB -2.160 28.030 30.300 -0.183 0.000 2.257 68 R HN 1.080 nan 8.270 nan 0.000 0.472 69 H N 1.093 120.212 119.070 0.081 0.000 3.026 69 H HA 0.247 4.803 4.556 -0.000 0.000 0.352 69 H C 0.867 176.194 175.328 -0.003 0.000 1.090 69 H CA -0.066 56.016 56.048 0.057 0.000 1.268 69 H CB 1.893 31.759 29.762 0.174 0.000 1.816 69 H HN 0.517 nan 8.280 nan 0.000 0.518 70 G N 1.481 110.319 108.800 0.064 0.000 2.707 70 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.204 70 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.204 70 G C 0.207 175.086 174.900 -0.035 0.000 1.435 70 G CA 0.721 45.821 45.100 0.000 0.000 0.890 70 G HN 0.521 nan 8.290 nan 0.000 0.552 71 D N -1.359 118.969 120.400 -0.120 0.000 2.326 71 D HA 0.332 4.972 4.640 -0.000 0.000 0.251 71 D C 0.354 176.459 176.300 -0.325 0.000 1.023 71 D CA -0.797 53.119 54.000 -0.140 0.000 0.966 71 D CB 1.292 42.023 40.800 -0.115 0.000 1.156 71 D HN 0.085 nan 8.370 nan 0.000 0.494 72 R N 0.717 121.062 120.500 -0.257 0.000 4.394 72 R HA 0.161 4.501 4.340 -0.000 0.000 0.257 72 R C 0.224 176.360 176.300 -0.273 0.000 1.727 72 R CA 0.124 56.010 56.100 -0.356 0.000 1.497 72 R CB -0.477 29.837 30.300 0.023 0.000 1.406 72 R HN 0.402 nan 8.270 nan 0.000 0.745 73 S N -2.105 113.389 115.700 -0.344 0.000 2.648 73 S HA -0.006 4.464 4.470 -0.000 0.000 0.270 73 S C 0.791 175.268 174.600 -0.205 0.000 1.080 73 S CA 0.037 58.123 58.200 -0.190 0.000 1.159 73 S CB -0.200 62.928 63.200 -0.121 0.000 1.091 73 S HN 0.145 nan 8.310 nan 0.000 0.605 74 V N 1.815 121.540 119.914 -0.315 0.000 3.702 74 V HA 0.203 4.323 4.120 -0.000 0.000 0.300 74 V C -1.796 174.215 176.094 -0.139 0.000 1.142 74 V CA -0.217 61.944 62.300 -0.231 0.000 1.252 74 V CB 0.016 31.676 31.823 -0.272 0.000 1.086 74 V HN 0.140 nan 8.190 nan 0.000 0.496 75 P HA 0.030 nan 4.420 nan 0.000 0.231 75 P C 1.583 178.894 177.300 0.019 0.000 1.168 75 P CA 1.496 64.569 63.100 -0.046 0.000 0.779 75 P CB -0.113 31.537 31.700 -0.083 0.000 0.844 76 T N -4.110 110.480 114.554 0.061 0.000 3.085 76 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 76 T C 0.634 175.492 174.700 0.264 0.000 1.127 76 T CA 0.297 62.483 62.100 0.144 0.000 1.103 76 T CB -0.746 68.232 68.868 0.183 0.000 0.921 76 T HN -0.261 nan 8.240 nan 0.000 0.510 77 F N 1.008 120.899 119.950 -0.098 0.000 2.348 77 F HA 0.617 5.144 4.527 -0.000 0.000 0.308 77 F C 0.471 176.226 175.800 -0.076 0.000 1.175 77 F CA -2.310 55.622 58.000 -0.113 0.000 1.080 77 F CB 0.683 39.600 39.000 -0.137 0.000 1.341 77 F HN -0.203 nan 8.300 nan 0.000 0.518 78 V N 0.290 120.242 119.914 0.063 0.000 2.398 78 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 78 V C 0.070 176.189 176.094 0.043 0.000 1.026 78 V CA -0.213 62.099 62.300 0.021 0.000 0.868 78 V CB 0.780 32.584 31.823 -0.032 0.000 0.982 78 V HN 0.901 nan 8.190 nan 0.000 0.443 79 G N 3.837 112.658 108.800 0.035 0.000 2.452 79 G HA2 0.067 4.027 3.960 -0.000 0.000 0.275 79 G HA3 0.067 4.027 3.960 -0.000 0.000 0.275 79 G C 0.252 175.174 174.900 0.037 0.000 1.131 79 G CA 0.323 45.439 45.100 0.028 0.000 1.031 79 G HN 1.377 nan 8.290 nan 0.000 0.511 80 G N -0.740 108.077 108.800 0.029 0.000 3.495 80 G HA2 0.805 4.765 3.960 -0.000 0.000 0.178 80 G HA3 0.805 4.765 3.960 -0.000 0.000 0.178 80 G C 0.562 175.453 174.900 -0.015 0.000 1.262 80 G CA 0.405 45.510 45.100 0.007 0.000 1.096 80 G HN 1.449 nan 8.290 nan 0.000 0.727 81 G N -0.342 108.438 108.800 -0.035 0.000 2.377 81 G HA2 0.494 4.454 3.960 -0.000 0.000 0.299 81 G HA3 0.494 4.454 3.960 -0.000 0.000 0.299 81 G C -0.721 174.154 174.900 -0.043 0.000 1.150 81 G CA -0.192 44.879 45.100 -0.048 0.000 0.847 81 G HN 0.624 nan 8.290 nan 0.000 0.501 82 V N 2.139 122.030 119.914 -0.038 0.000 2.389 82 V HA 0.481 4.601 4.120 -0.000 0.000 0.264 82 V C 0.976 177.032 176.094 -0.063 0.000 1.049 82 V CA -0.658 61.624 62.300 -0.029 0.000 0.932 82 V CB 0.388 32.207 31.823 -0.006 0.000 1.011 82 V HN 0.976 nan 8.190 nan 0.000 0.475 83 A N 4.187 126.950 122.820 -0.094 0.000 2.351 83 A HA 0.621 4.941 4.320 -0.000 0.000 0.257 83 A C 0.475 178.010 177.584 -0.081 0.000 1.087 83 A CA -0.449 51.452 52.037 -0.226 0.000 0.798 83 A CB -0.357 18.483 19.000 -0.267 0.000 1.033 83 A HN 0.896 nan 8.150 nan 0.000 0.488 84 F N 0.362 120.312 119.950 0.000 0.000 2.708 84 F HA -0.306 4.221 4.527 -0.000 0.000 0.198 84 F C 1.637 177.437 175.800 -0.000 0.000 1.077 84 F CA 0.059 58.059 58.000 0.000 0.000 0.766 84 F CB -1.355 37.646 39.000 0.002 0.000 0.595 84 F HN 0.833 nan 8.300 nan 0.000 0.813 85 G N 0.824 109.713 108.800 0.149 0.000 2.486 85 G HA2 0.382 4.342 3.960 -0.000 0.000 0.272 85 G HA3 0.382 4.342 3.960 -0.000 0.000 0.272 85 G C -2.368 172.579 174.900 0.079 0.000 1.426 85 G CA -0.616 44.537 45.100 0.089 0.000 1.058 85 G HN 0.144 nan 8.290 nan 0.000 0.531 86 P HA 0.449 nan 4.420 nan 0.000 0.301 86 P C -1.145 176.171 177.300 0.027 0.000 1.337 86 P CA -0.574 62.544 63.100 0.031 0.000 0.889 86 P CB 2.548 34.257 31.700 0.014 0.000 1.050 87 K N 2.706 123.122 120.400 0.027 0.000 2.350 87 K HA 0.585 4.905 4.320 -0.000 0.000 0.241 87 K C -2.507 174.104 176.600 0.018 0.000 0.994 87 K CA -2.389 53.912 56.287 0.023 0.000 0.839 87 K CB 1.009 33.527 32.500 0.030 0.000 1.244 87 K HN 0.273 nan 8.250 nan 0.000 0.443 88 P HA 0.096 nan 4.420 nan 0.000 0.266 88 P C -0.742 176.571 177.300 0.021 0.000 1.195 88 P CA 0.277 63.385 63.100 0.014 0.000 0.768 88 P CB 0.456 32.163 31.700 0.012 0.000 0.838 89 R N -0.191 120.324 120.500 0.025 0.000 2.828 89 R HA 0.579 4.919 4.340 -0.000 0.000 0.280 89 R C -1.495 174.838 176.300 0.055 0.000 1.020 89 R CA -0.965 55.158 56.100 0.039 0.000 0.855 89 R CB 0.227 30.556 30.300 0.048 0.000 1.278 89 R HN 0.312 nan 8.270 nan 0.000 0.495 90 S N 0.019 115.761 115.700 0.070 0.000 2.608 90 S HA 0.368 4.838 4.470 -0.000 0.000 0.291 90 S C -0.711 173.991 174.600 0.171 0.000 1.146 90 S CA -0.487 57.769 58.200 0.093 0.000 1.043 90 S CB 1.212 64.450 63.200 0.063 0.000 1.037 90 S HN 0.667 nan 8.310 nan 0.000 0.520 91 Y N 1.825 122.136 120.300 0.017 0.000 2.426 91 Y HA 0.350 4.900 4.550 -0.000 0.000 0.249 91 Y C 0.370 176.338 175.900 0.113 0.000 1.103 91 Y CA -0.414 57.715 58.100 0.050 0.000 1.256 91 Y CB 0.236 38.711 38.460 0.025 0.000 1.208 91 Y HN 0.685 nan 8.280 nan 0.000 0.519 92 D N 1.630 122.090 120.400 0.099 0.000 2.520 92 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 92 D C -0.867 175.487 176.300 0.090 0.000 1.160 92 D CA 1.145 55.154 54.000 0.014 0.000 0.877 92 D CB -0.175 40.625 40.800 -0.001 0.000 1.150 92 D HN 0.384 nan 8.370 nan 0.000 0.494 93 Y N -0.851 119.440 120.300 -0.015 0.000 2.504 93 Y HA 0.457 5.007 4.550 -0.000 0.000 0.344 93 Y C -0.551 175.533 175.900 0.307 0.000 1.023 93 Y CA -1.244 56.891 58.100 0.059 0.000 1.020 93 Y CB 0.611 39.035 38.460 -0.059 0.000 1.282 93 Y HN 0.153 nan 8.280 nan 0.000 0.454 94 T N 2.832 117.527 114.554 0.235 0.000 2.794 94 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 94 T C -0.403 174.253 174.700 -0.074 0.000 0.949 94 T CA -0.673 61.488 62.100 0.103 0.000 1.101 94 T CB 0.784 69.686 68.868 0.058 0.000 0.905 94 T HN 0.890 nan 8.240 nan 0.000 0.516 95 L N 4.920 125.810 121.223 -0.555 0.000 2.319 95 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 95 L C -2.093 174.535 176.870 -0.404 0.000 1.099 95 L CA -2.595 51.871 54.840 -0.624 0.000 0.828 95 L CB 1.087 42.334 42.059 -1.353 0.000 1.150 95 L HN 0.490 nan 8.230 nan 0.000 0.442 96 P HA -0.103 nan 4.420 nan 0.000 0.255 96 P C 0.266 177.455 177.300 -0.185 0.000 1.151 96 P CA 0.559 63.569 63.100 -0.148 0.000 0.767 96 P CB 0.338 31.980 31.700 -0.096 0.000 0.736 97 R N 4.492 124.902 120.500 -0.151 0.000 2.179 97 R HA -0.312 4.028 4.340 -0.000 0.000 0.238 97 R C 1.736 177.966 176.300 -0.117 0.000 1.119 97 R CA 2.277 58.296 56.100 -0.136 0.000 0.915 97 R CB -0.568 29.681 30.300 -0.084 0.000 0.870 97 R HN 0.505 nan 8.270 nan 0.000 0.432 98 Q N -0.635 119.115 119.800 -0.083 0.000 2.268 98 Q HA -0.167 4.173 4.340 -0.000 0.000 0.210 98 Q C 2.008 177.965 176.000 -0.073 0.000 0.988 98 Q CA 1.830 57.595 55.803 -0.063 0.000 0.883 98 Q CB 0.071 28.782 28.738 -0.045 0.000 0.911 98 Q HN 0.353 nan 8.270 nan 0.000 0.430 99 V N -0.087 119.766 119.914 -0.101 0.000 2.649 99 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 99 V C 1.826 177.836 176.094 -0.139 0.000 1.054 99 V CA 1.284 63.521 62.300 -0.105 0.000 1.073 99 V CB -0.357 31.396 31.823 -0.117 0.000 0.699 99 V HN 0.246 nan 8.190 nan 0.000 0.463 100 R N -0.029 120.347 120.500 -0.207 0.000 2.280 100 R HA -0.049 4.291 4.340 -0.000 0.000 0.207 100 R C 2.207 178.441 176.300 -0.111 0.000 1.043 100 R CA 0.620 56.581 56.100 -0.233 0.000 1.006 100 R CB -0.052 30.032 30.300 -0.359 0.000 0.885 100 R HN 0.594 nan 8.270 nan 0.000 0.467 101 Q N 0.712 120.462 119.800 -0.083 0.000 2.019 101 Q HA -0.061 4.279 4.340 -0.000 0.000 0.195 101 Q C 2.197 178.181 176.000 -0.028 0.000 0.981 101 Q CA 0.581 56.358 55.803 -0.043 0.000 0.832 101 Q CB -0.637 28.078 28.738 -0.037 0.000 0.902 101 Q HN 0.278 nan 8.270 nan 0.000 0.461 102 L N 1.424 122.630 121.223 -0.030 0.000 2.283 102 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 102 L C 1.833 178.700 176.870 -0.005 0.000 1.104 102 L CA 1.437 56.268 54.840 -0.015 0.000 0.772 102 L CB -0.767 41.281 42.059 -0.019 0.000 0.899 102 L HN 0.313 nan 8.230 nan 0.000 0.439 103 G N 0.825 109.616 108.800 -0.015 0.000 2.957 103 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.207 103 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.207 103 G C 1.301 176.222 174.900 0.035 0.000 1.389 103 G CA 1.330 46.435 45.100 0.009 0.000 0.796 103 G HN 0.576 nan 8.290 nan 0.000 0.704 104 L N -0.995 120.253 121.223 0.043 0.000 2.127 104 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 104 L C 2.957 179.851 176.870 0.040 0.000 1.089 104 L CA 1.933 56.805 54.840 0.053 0.000 0.757 104 L CB -1.142 40.950 42.059 0.056 0.000 0.899 104 L HN 0.315 nan 8.230 nan 0.000 0.434 105 A N 1.138 123.975 122.820 0.027 0.000 1.909 105 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 105 A C 2.389 179.989 177.584 0.027 0.000 1.223 105 A CA 3.006 55.056 52.037 0.022 0.000 0.658 105 A CB -0.762 18.245 19.000 0.012 0.000 0.831 105 A HN 0.635 nan 8.150 nan 0.000 0.462 106 M N -1.186 118.432 119.600 0.030 0.000 2.394 106 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 106 M C 2.056 178.382 176.300 0.042 0.000 1.073 106 M CA 1.170 56.490 55.300 0.034 0.000 1.111 106 M CB -0.159 32.462 32.600 0.035 0.000 1.401 106 M HN 0.471 nan 8.290 nan 0.000 0.448 107 A N 1.125 123.975 122.820 0.050 0.000 1.832 107 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 107 A C 1.882 179.496 177.584 0.050 0.000 1.204 107 A CA 1.463 53.535 52.037 0.059 0.000 0.606 107 A CB -0.828 18.215 19.000 0.072 0.000 0.849 107 A HN 0.485 nan 8.150 nan 0.000 0.445 108 I N 0.327 120.924 120.570 0.045 0.000 2.074 108 I HA -0.376 3.794 4.170 -0.000 0.000 0.238 108 I C 2.960 179.098 176.117 0.035 0.000 1.037 108 I CA 1.985 63.308 61.300 0.039 0.000 1.301 108 I CB -1.780 36.240 38.000 0.033 0.000 1.016 108 I HN 0.373 nan 8.210 nan 0.000 0.400 109 A N 0.864 123.703 122.820 0.031 0.000 1.940 109 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 109 A C 2.582 180.183 177.584 0.029 0.000 1.190 109 A CA 2.788 54.842 52.037 0.027 0.000 0.647 109 A CB -1.002 18.013 19.000 0.024 0.000 0.821 109 A HN 0.540 nan 8.150 nan 0.000 0.457 110 S N -0.858 114.862 115.700 0.034 0.000 2.368 110 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 110 S C 2.168 176.787 174.600 0.033 0.000 1.030 110 S CA 1.196 59.416 58.200 0.034 0.000 0.999 110 S CB -0.305 62.919 63.200 0.041 0.000 0.844 110 S HN 0.541 nan 8.310 nan 0.000 0.459 111 R N 1.291 121.813 120.500 0.037 0.000 2.066 111 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 111 R C 1.721 178.039 176.300 0.030 0.000 1.131 111 R CA 0.879 57.000 56.100 0.036 0.000 0.955 111 R CB -0.737 29.588 30.300 0.042 0.000 0.851 111 R HN 0.461 nan 8.270 nan 0.000 0.432 112 Q N 0.971 120.789 119.800 0.029 0.000 2.518 112 Q HA -0.072 4.268 4.340 -0.000 0.000 0.217 112 Q C 0.635 176.648 176.000 0.020 0.000 0.974 112 Q CA 0.662 56.479 55.803 0.024 0.000 0.971 112 Q CB -0.002 28.751 28.738 0.024 0.000 0.988 112 Q HN 0.519 nan 8.270 nan 0.000 0.536 113 E N -0.857 119.355 120.200 0.021 0.000 2.476 113 E HA 0.155 4.505 4.350 -0.000 0.000 0.199 113 E C 1.024 177.633 176.600 0.015 0.000 1.021 113 E CA 0.431 56.841 56.400 0.017 0.000 0.907 113 E CB 0.794 30.505 29.700 0.018 0.000 0.974 113 E HN 0.385 nan 8.360 nan 0.000 0.489 114 G N 0.546 109.356 108.800 0.017 0.000 3.394 114 G HA2 0.103 4.063 3.960 -0.000 0.000 0.153 114 G HA3 0.103 4.063 3.960 -0.000 0.000 0.153 114 G C 0.279 175.188 174.900 0.015 0.000 1.355 114 G CA -0.060 45.049 45.100 0.014 0.000 1.281 114 G HN 0.106 nan 8.290 nan 0.000 0.738 115 G N 2.014 110.825 108.800 0.019 0.000 3.213 115 G HA2 0.463 4.423 3.960 -0.000 0.000 0.263 115 G HA3 0.463 4.423 3.960 -0.000 0.000 0.263 115 G C 0.397 175.315 174.900 0.029 0.000 0.829 115 G CA 0.419 45.531 45.100 0.021 0.000 1.983 115 G HN 0.720 nan 8.290 nan 0.000 0.616 116 K N 0.582 120.999 120.400 0.027 0.000 2.583 116 K HA 0.906 5.226 4.320 -0.000 0.000 0.263 116 K C -0.298 176.324 176.600 0.036 0.000 1.038 116 K CA -0.953 55.354 56.287 0.033 0.000 1.031 116 K CB 1.688 34.206 32.500 0.030 0.000 1.399 116 K HN 0.457 nan 8.250 nan 0.000 0.531 117 L N -2.090 119.158 121.223 0.042 0.000 3.129 117 L HA 0.327 4.667 4.340 -0.000 0.000 0.231 117 L C -1.658 175.250 176.870 0.063 0.000 0.989 117 L CA -0.966 53.904 54.840 0.050 0.000 1.068 117 L CB 0.750 42.846 42.059 0.061 0.000 1.476 117 L HN 0.754 nan 8.230 nan 0.000 0.410 118 V N -1.152 118.806 119.914 0.073 0.000 3.247 118 V HA 1.132 5.252 4.120 -0.000 0.000 0.310 118 V C -0.197 175.972 176.094 0.125 0.000 1.409 118 V CA 0.028 62.380 62.300 0.085 0.000 1.013 118 V CB 0.770 32.630 31.823 0.063 0.000 1.118 118 V HN 2.540 nan 8.190 nan 0.000 0.480 119 A N -1.204 121.690 122.820 0.123 0.000 2.437 119 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 119 A C -1.527 176.138 177.584 0.136 0.000 0.974 119 A CA 0.183 52.323 52.037 0.172 0.000 0.592 119 A CB 0.551 19.733 19.000 0.303 0.000 1.405 119 A HN 2.052 nan 8.150 nan 0.000 0.478 120 V N 1.680 121.687 119.914 0.156 0.000 2.763 120 V HA 0.440 4.560 4.120 -0.000 0.000 0.257 120 V C -0.439 175.738 176.094 0.138 0.000 0.906 120 V CA 0.325 62.694 62.300 0.115 0.000 0.894 120 V CB 0.963 32.837 31.823 0.085 0.000 1.052 120 V HN 1.258 nan 8.190 nan 0.000 0.491 121 D N 3.030 123.508 120.400 0.130 0.000 3.763 121 D HA -0.137 4.503 4.640 -0.000 0.000 0.232 121 D C 0.611 177.043 176.300 0.220 0.000 1.108 121 D CA 1.280 55.360 54.000 0.132 0.000 1.117 121 D CB -0.022 40.843 40.800 0.109 0.000 0.846 121 D HN 0.906 nan 8.370 nan 0.000 0.405 122 G N 3.058 112.018 108.800 0.268 0.000 2.448 122 G HA2 0.285 4.245 3.960 -0.000 0.000 0.309 122 G HA3 0.285 4.245 3.960 -0.000 0.000 0.309 122 G C 0.693 175.824 174.900 0.385 0.000 1.027 122 G CA -0.460 44.968 45.100 0.545 0.000 1.104 122 G HN 0.444 nan 8.290 nan 0.000 0.428 123 F N 3.843 123.927 119.950 0.223 0.000 1.995 123 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 123 F C 2.516 178.423 175.800 0.178 0.000 1.256 123 F CA 2.491 60.579 58.000 0.146 0.000 1.191 123 F CB -0.134 38.929 39.000 0.105 0.000 0.950 123 F HN 0.696 nan 8.300 nan 0.000 0.517 124 D N 0.242 120.634 120.400 -0.013 0.000 3.844 124 D HA -0.406 4.234 4.640 -0.000 0.000 0.433 124 D C 1.958 178.058 176.300 -0.332 0.000 1.184 124 D CA 2.726 56.676 54.000 -0.084 0.000 1.452 124 D CB -1.622 39.304 40.800 0.210 0.000 0.602 124 D HN 0.363 nan 8.370 nan 0.000 0.725 125 I N 2.613 123.080 120.570 -0.172 0.000 2.109 125 I HA -0.225 3.945 4.170 -0.000 0.000 0.233 125 I C 1.871 177.794 176.117 -0.325 0.000 1.005 125 I CA 2.117 63.318 61.300 -0.166 0.000 1.294 125 I CB -2.233 35.692 38.000 -0.125 0.000 1.005 125 I HN 0.931 nan 8.210 nan 0.000 0.392 126 A N 1.906 124.435 122.820 -0.485 0.000 2.109 126 A HA -0.114 4.206 4.320 -0.000 0.000 0.556 126 A C 0.505 177.991 177.584 -0.163 0.000 0.434 126 A CA 0.322 52.093 52.037 -0.444 0.000 0.334 126 A CB -1.638 16.985 19.000 -0.628 0.000 3.228 126 A HN 1.009 nan 8.150 nan 0.000 0.445 127 D N 0.038 120.393 120.400 -0.076 0.000 4.075 127 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 127 D C 0.873 177.141 176.300 -0.054 0.000 1.057 127 D CA 1.682 55.658 54.000 -0.040 0.000 1.199 127 D CB -1.474 39.319 40.800 -0.013 0.000 0.777 127 D HN 2.607 nan 8.370 nan 0.000 0.388 128 A N 3.952 126.735 122.820 -0.061 0.000 4.404 128 A HA -0.524 3.796 4.320 -0.000 0.000 0.367 128 A C 1.873 179.420 177.584 -0.062 0.000 1.591 128 A CA 3.888 55.882 52.037 -0.072 0.000 0.807 128 A CB -1.298 17.666 19.000 -0.060 0.000 1.524 128 A HN 1.160 nan 8.150 nan 0.000 0.540 129 K N -3.436 116.937 120.400 -0.044 0.000 10.341 129 K HA -0.384 3.936 4.320 -0.000 0.000 0.518 129 K C 1.412 178.009 176.600 -0.006 0.000 0.380 129 K CA 3.621 59.895 56.287 -0.023 0.000 1.946 129 K CB -1.980 30.506 32.500 -0.023 0.000 0.755 129 K HN 1.819 nan 8.250 nan 0.000 1.155 130 T N -0.893 113.665 114.554 0.007 0.000 12.940 130 T HA -0.349 4.001 4.350 -0.000 0.000 0.419 130 T C 1.289 176.085 174.700 0.160 0.000 1.444 130 T CA 3.208 65.330 62.100 0.037 0.000 2.373 130 T CB -1.025 67.811 68.868 -0.053 0.000 2.821 130 T HN 0.513 nan 8.240 nan 0.000 0.696 131 K N 1.078 121.527 120.400 0.082 0.000 2.001 131 K HA -0.247 4.073 4.320 -0.000 0.000 0.223 131 K C 1.902 178.565 176.600 0.105 0.000 1.055 131 K CA 2.612 58.950 56.287 0.085 0.000 0.965 131 K CB -0.388 32.138 32.500 0.044 0.000 0.730 131 K HN 0.434 nan 8.250 nan 0.000 0.449 132 N N -0.392 118.354 118.700 0.075 0.000 2.348 132 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 132 N C 1.458 177.030 175.510 0.103 0.000 1.019 132 N CA 1.140 54.229 53.050 0.064 0.000 0.880 132 N CB -0.188 38.309 38.487 0.017 0.000 0.965 132 N HN 0.343 nan 8.380 nan 0.000 0.437 133 F N 0.953 120.902 119.950 -0.002 0.000 2.074 133 F HA -0.089 4.438 4.527 0.000 0.000 0.293 133 F C 1.831 177.687 175.800 0.093 0.000 1.116 133 F CA 1.029 59.020 58.000 -0.014 0.000 1.212 133 F CB -0.392 38.547 39.000 -0.101 0.000 0.998 133 F HN -0.089 nan 8.300 nan 0.000 0.471 134 I N 0.778 121.398 120.570 0.083 0.000 2.147 134 I HA -0.388 3.782 4.170 -0.000 0.000 0.245 134 I C 2.716 178.801 176.117 -0.053 0.000 1.059 134 I CA 1.770 63.096 61.300 0.043 0.000 1.320 134 I CB -2.341 35.766 38.000 0.179 0.000 1.021 134 I HN 0.413 nan 8.210 nan 0.000 0.415 135 S N 1.010 116.713 115.700 0.005 0.000 2.426 135 S HA -0.267 4.203 4.470 -0.000 0.000 0.220 135 S C 1.900 176.515 174.600 0.025 0.000 1.040 135 S CA 2.091 60.304 58.200 0.022 0.000 1.094 135 S CB -0.800 62.427 63.200 0.045 0.000 1.072 135 S HN 0.590 nan 8.310 nan 0.000 0.415 136 W N 2.900 124.081 121.300 -0.199 0.000 2.272 136 W HA -0.401 4.259 4.660 0.000 0.000 0.344 136 W C 2.233 178.612 176.519 -0.234 0.000 1.390 136 W CA 3.108 60.329 57.345 -0.206 0.000 1.331 136 W CB -1.637 27.677 29.460 -0.244 0.000 1.103 136 W HN 0.525 nan 8.180 nan 0.000 0.470 137 A N 1.210 124.156 122.820 0.209 0.000 1.870 137 A HA -0.380 3.940 4.320 -0.000 0.000 0.219 137 A C 2.081 179.653 177.584 -0.020 0.000 1.286 137 A CA 3.438 55.531 52.037 0.093 0.000 0.682 137 A CB -1.463 17.463 19.000 -0.124 0.000 0.844 137 A HN 0.494 nan 8.150 nan 0.000 0.460 138 K N -1.010 119.370 120.400 -0.034 0.000 2.005 138 K HA -0.327 3.993 4.320 -0.000 0.000 0.229 138 K C 2.294 178.847 176.600 -0.078 0.000 1.050 138 K CA 2.202 58.462 56.287 -0.046 0.000 0.994 138 K CB -0.490 31.992 32.500 -0.030 0.000 0.736 138 K HN 0.645 nan 8.250 nan 0.000 0.448 139 Q N 0.790 120.530 119.800 -0.101 0.000 2.047 139 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 139 Q C 1.413 177.301 176.000 -0.186 0.000 1.005 139 Q CA 1.486 57.204 55.803 -0.142 0.000 0.866 139 Q CB -0.968 27.665 28.738 -0.174 0.000 0.938 139 Q HN 0.425 nan 8.270 nan 0.000 0.414 140 N N 0.529 119.061 118.700 -0.279 0.000 2.601 140 N HA -0.009 4.731 4.740 -0.000 0.000 0.201 140 N C 0.887 176.319 175.510 -0.129 0.000 1.355 140 N CA 0.967 53.847 53.050 -0.284 0.000 0.880 140 N CB 0.118 38.317 38.487 -0.480 0.000 1.071 140 N HN 0.562 nan 8.380 nan 0.000 0.454 141 G N 0.299 109.039 108.800 -0.099 0.000 2.245 141 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 141 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 141 G C 0.155 175.029 174.900 -0.044 0.000 0.985 141 G CA -0.224 44.839 45.100 -0.063 0.000 0.625 141 G HN 0.378 nan 8.290 nan 0.000 0.536 142 L N 1.872 123.078 121.223 -0.028 0.000 2.433 142 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 142 L C 0.752 177.592 176.870 -0.049 0.000 1.120 142 L CA -0.406 54.429 54.840 -0.008 0.000 0.879 142 L CB 0.642 42.738 42.059 0.062 0.000 1.232 142 L HN 0.063 nan 8.230 nan 0.000 0.454 143 D N 2.377 122.723 120.400 -0.089 0.000 2.312 143 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 143 D C 1.487 177.634 176.300 -0.254 0.000 0.964 143 D CA 0.784 54.702 54.000 -0.136 0.000 0.877 143 D CB 0.100 40.816 40.800 -0.140 0.000 0.924 143 D HN 0.759 nan 8.370 nan 0.000 0.515 144 G N 0.331 108.958 108.800 -0.289 0.000 2.370 144 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.295 144 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.295 144 G C 0.646 174.767 174.900 -1.298 0.000 1.045 144 G CA 0.711 45.405 45.100 -0.676 0.000 1.199 144 G HN 0.316 nan 8.290 nan 0.000 0.513 145 T N -1.109 113.019 114.554 -0.710 0.000 3.100 145 T HA 0.167 4.517 4.350 -0.000 0.000 0.255 145 T C 0.451 174.977 174.700 -0.289 0.000 0.893 145 T CA 0.365 62.105 62.100 -0.600 0.000 0.882 145 T CB 0.685 69.340 68.868 -0.355 0.000 1.266 145 T HN 0.374 nan 8.240 nan 0.000 0.528 146 E N 2.040 122.142 120.200 -0.163 0.000 2.214 146 E HA 0.444 4.794 4.350 -0.000 0.000 0.274 146 E C -0.386 176.257 176.600 0.072 0.000 0.977 146 E CA -0.595 55.788 56.400 -0.029 0.000 0.827 146 E CB 1.073 30.764 29.700 -0.015 0.000 1.130 146 E HN 0.188 nan 8.360 nan 0.000 0.394 147 K N 0.855 121.330 120.400 0.125 0.000 2.448 147 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 147 K C -0.368 176.364 176.600 0.220 0.000 1.009 147 K CA 0.082 56.512 56.287 0.238 0.000 0.995 147 K CB 0.488 33.126 32.500 0.230 0.000 0.917 147 K HN 0.193 nan 8.250 nan 0.000 0.481 148 V N 3.328 123.346 119.914 0.173 0.000 3.114 148 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 148 V C -1.343 174.631 176.094 -0.201 0.000 1.168 148 V CA -1.134 61.192 62.300 0.043 0.000 1.015 148 V CB 1.966 33.855 31.823 0.110 0.000 1.050 148 V HN 0.524 nan 8.190 nan 0.000 0.433 149 L N 3.547 124.646 121.223 -0.206 0.000 2.415 149 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 149 L C -1.138 175.673 176.870 -0.099 0.000 0.984 149 L CA -0.205 54.469 54.840 -0.276 0.000 0.853 149 L CB 1.181 43.030 42.059 -0.349 0.000 1.215 149 L HN 0.541 nan 8.230 nan 0.000 0.419 150 L N 6.430 127.610 121.223 -0.072 0.000 2.401 150 L HA 0.285 4.625 4.340 -0.000 0.000 0.283 150 L C -0.163 176.680 176.870 -0.045 0.000 1.151 150 L CA 0.183 55.005 54.840 -0.030 0.000 0.942 150 L CB 0.652 42.690 42.059 -0.036 0.000 1.283 150 L HN 0.330 nan 8.230 nan 0.000 0.442 151 V N 2.295 122.195 119.914 -0.024 0.000 2.372 151 V HA 0.535 4.655 4.120 -0.000 0.000 0.261 151 V C 0.546 176.635 176.094 -0.008 0.000 1.055 151 V CA -0.110 62.179 62.300 -0.018 0.000 0.930 151 V CB 0.555 32.375 31.823 -0.004 0.000 1.031 151 V HN 0.793 nan 8.190 nan 0.000 0.479 152 T N 2.286 116.827 114.554 -0.021 0.000 2.885 152 T HA 0.393 4.743 4.350 -0.000 0.000 0.322 152 T C -0.559 174.127 174.700 -0.023 0.000 1.387 152 T CA -0.490 61.600 62.100 -0.016 0.000 1.041 152 T CB 2.137 70.989 68.868 -0.027 0.000 1.287 152 T HN 0.561 nan 8.240 nan 0.000 0.491 153 D N 1.360 121.752 120.400 -0.014 0.000 2.231 153 D HA 0.324 4.964 4.640 -0.000 0.000 0.287 153 D C -0.407 175.878 176.300 -0.025 0.000 1.160 153 D CA 0.959 54.949 54.000 -0.016 0.000 1.089 153 D CB 0.037 40.833 40.800 -0.005 0.000 1.158 153 D HN 0.931 nan 8.370 nan 0.000 0.494 154 D N -0.276 120.114 120.400 -0.018 0.000 9.054 154 D HA -0.156 4.484 4.640 -0.000 0.000 0.288 154 D C -0.119 176.158 176.300 -0.038 0.000 2.510 154 D CA 0.277 54.264 54.000 -0.021 0.000 2.292 154 D CB -0.248 40.542 40.800 -0.016 0.000 0.976 154 D HN 0.212 nan 8.370 nan 0.000 0.698 155 E N 2.135 122.315 120.200 -0.034 0.000 3.677 155 E HA -0.041 4.309 4.350 -0.000 0.000 0.523 155 E C 1.703 178.266 176.600 -0.063 0.000 0.493 155 E CA 0.484 56.855 56.400 -0.047 0.000 3.274 155 E CB -0.232 29.446 29.700 -0.036 0.000 1.915 155 E HN 0.600 nan 8.360 nan 0.000 0.413 156 N N 0.065 118.731 118.700 -0.056 0.000 1.887 156 N HA -0.364 4.376 4.740 -0.000 0.000 0.138 156 N C 1.766 177.215 175.510 -0.101 0.000 0.562 156 N CA 2.821 55.831 53.050 -0.068 0.000 0.831 156 N CB -1.782 36.680 38.487 -0.041 0.000 0.819 156 N HN 0.595 nan 8.380 nan 0.000 1.287 157 T N 0.463 114.960 114.554 -0.095 0.000 2.536 157 T HA -0.309 4.041 4.350 -0.000 0.000 0.263 157 T C 1.980 176.565 174.700 -0.191 0.000 1.115 157 T CA 2.713 64.732 62.100 -0.135 0.000 1.180 157 T CB -0.621 68.178 68.868 -0.115 0.000 0.864 157 T HN 0.664 nan 8.240 nan 0.000 0.419 158 R N 1.559 121.955 120.500 -0.174 0.000 2.073 158 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 158 R C 2.817 178.971 176.300 -0.242 0.000 1.134 158 R CA 1.345 57.318 56.100 -0.213 0.000 0.952 158 R CB -0.748 29.463 30.300 -0.149 0.000 0.850 158 R HN 0.464 nan 8.270 nan 0.000 0.433 159 R N 1.415 121.809 120.500 -0.177 0.000 2.228 159 R HA -0.179 4.161 4.340 -0.000 0.000 0.264 159 R C 0.212 176.381 176.300 -0.217 0.000 1.179 159 R CA 1.739 57.742 56.100 -0.162 0.000 0.998 159 R CB -0.455 29.775 30.300 -0.117 0.000 0.885 159 R HN 0.428 nan 8.270 nan 0.000 0.466 160 A N 0.167 122.816 122.820 -0.284 0.000 3.004 160 A HA 0.516 4.836 4.320 -0.000 0.000 0.286 160 A C -0.266 176.895 177.584 -0.704 0.000 1.632 160 A CA 0.426 52.236 52.037 -0.379 0.000 1.339 160 A CB 0.118 18.944 19.000 -0.290 0.000 1.136 160 A HN 0.418 nan 8.150 nan 0.000 0.577 161 A N 2.181 124.693 122.820 -0.515 0.000 3.134 161 A HA 0.360 4.680 4.320 -0.000 0.000 0.237 161 A C 0.407 177.795 177.584 -0.326 0.000 1.233 161 A CA -0.157 51.555 52.037 -0.541 0.000 1.112 161 A CB -0.234 18.447 19.000 -0.533 0.000 1.365 161 A HN 0.728 nan 8.150 nan 0.000 0.796 162 R N 1.162 121.491 120.500 -0.286 0.000 2.397 162 R HA 0.076 4.416 4.340 -0.000 0.000 0.241 162 R C 0.029 176.176 176.300 -0.254 0.000 0.914 162 R CA 0.309 56.279 56.100 -0.217 0.000 1.071 162 R CB 0.056 30.254 30.300 -0.170 0.000 1.116 162 R HN 0.725 nan 8.270 nan 0.000 0.524 163 N N 0.641 119.137 118.700 -0.340 0.000 2.515 163 N HA 0.046 4.786 4.740 -0.000 0.000 0.279 163 N C 0.576 175.717 175.510 -0.614 0.000 1.164 163 N CA -0.232 52.511 53.050 -0.512 0.000 0.982 163 N CB 1.346 39.451 38.487 -0.638 0.000 1.170 163 N HN -0.133 nan 8.380 nan 0.000 0.474 164 V N 0.378 119.784 119.914 -0.847 0.000 4.168 164 V HA -0.175 3.945 4.120 -0.000 0.000 0.300 164 V C 1.861 177.800 176.094 -0.258 0.000 1.071 164 V CA 0.250 62.149 62.300 -0.669 0.000 1.201 164 V CB -0.858 30.509 31.823 -0.759 0.000 1.159 164 V HN 0.897 nan 8.190 nan 0.000 0.477 165 S N -0.038 115.881 115.700 0.365 0.000 2.577 165 S HA -0.173 4.297 4.470 -0.000 0.000 0.274 165 S C 1.138 176.230 174.600 0.820 0.000 0.970 165 S CA 1.808 60.363 58.200 0.592 0.000 0.965 165 S CB -0.729 62.746 63.200 0.459 0.000 0.738 165 S HN 0.682 nan 8.310 nan 0.000 0.537 166 W N 0.306 121.654 121.300 0.080 0.000 2.651 166 W HA 0.094 4.754 4.660 0.000 0.000 0.311 166 W C 1.793 178.365 176.519 0.089 0.000 1.114 166 W CA 0.107 57.512 57.345 0.101 0.000 1.490 166 W CB -1.140 28.408 29.460 0.148 0.000 1.182 166 W HN 0.147 nan 8.180 nan 0.000 0.495 167 V N 0.339 120.449 119.914 0.326 0.000 4.031 167 V HA 0.396 4.516 4.120 -0.000 0.000 0.263 167 V C 0.320 176.418 176.094 0.006 0.000 0.872 167 V CA 0.250 62.612 62.300 0.104 0.000 0.854 167 V CB 0.134 31.914 31.823 -0.072 0.000 1.183 167 V HN 0.268 nan 8.190 nan 0.000 0.390 168 S N -1.541 114.108 115.700 -0.085 0.000 2.905 168 S HA 0.004 4.474 4.470 -0.000 0.000 0.292 168 S C -1.111 173.402 174.600 -0.144 0.000 0.459 168 S CA -0.172 57.963 58.200 -0.108 0.000 0.606 168 S CB -0.984 62.119 63.200 -0.161 0.000 0.856 168 S HN 1.391 nan 8.310 nan 0.000 0.665 169 V N 5.482 125.321 119.914 -0.125 0.000 2.415 169 V HA 0.364 4.484 4.120 -0.000 0.000 0.267 169 V C 0.402 176.444 176.094 -0.087 0.000 1.042 169 V CA -0.242 61.986 62.300 -0.119 0.000 1.000 169 V CB 0.900 32.643 31.823 -0.133 0.000 1.015 169 V HN 0.694 nan 8.190 nan 0.000 0.478 170 L N 10.127 131.303 121.223 -0.078 0.000 2.262 170 L HA 0.565 4.904 4.340 -0.000 0.000 0.288 170 L C -2.064 174.784 176.870 -0.038 0.000 1.035 170 L CA -1.765 53.046 54.840 -0.049 0.000 0.820 170 L CB 1.272 43.305 42.059 -0.042 0.000 1.204 170 L HN 0.378 nan 8.230 nan 0.000 0.424 171 P HA -0.081 nan 4.420 nan 0.000 0.282 171 P C -0.438 176.854 177.300 -0.014 0.000 1.273 171 P CA -0.363 62.723 63.100 -0.024 0.000 0.809 171 P CB 0.219 31.908 31.700 -0.019 0.000 1.246 172 V N 0.005 119.913 119.914 -0.010 0.000 2.906 172 V HA -0.155 3.965 4.120 -0.000 0.000 0.265 172 V C 1.139 177.236 176.094 0.004 0.000 0.954 172 V CA 1.199 63.497 62.300 -0.002 0.000 1.161 172 V CB -2.064 29.759 31.823 0.000 0.000 0.849 172 V HN 0.776 nan 8.190 nan 0.000 0.460 173 A N 4.549 127.372 122.820 0.005 0.000 1.965 173 A HA -0.101 4.219 4.320 -0.000 0.000 0.254 173 A C 1.289 178.883 177.584 0.016 0.000 1.244 173 A CA 0.978 53.022 52.037 0.011 0.000 0.792 173 A CB -0.871 18.138 19.000 0.014 0.000 1.075 173 A HN 1.536 nan 8.150 nan 0.000 0.334 174 G N 0.604 109.414 108.800 0.017 0.000 4.829 174 G HA2 0.527 4.487 3.960 -0.000 0.000 0.320 174 G HA3 0.527 4.487 3.960 -0.000 0.000 0.320 174 G C 0.212 175.132 174.900 0.035 0.000 1.445 174 G CA 0.180 45.296 45.100 0.026 0.000 1.151 174 G HN 1.390 nan 8.290 nan 0.000 0.572 175 V N -0.599 119.337 119.914 0.038 0.000 3.503 175 V HA 0.490 4.610 4.120 -0.000 0.000 0.300 175 V C 0.119 176.258 176.094 0.075 0.000 1.099 175 V CA -0.994 61.334 62.300 0.047 0.000 1.117 175 V CB 1.294 33.142 31.823 0.043 0.000 1.122 175 V HN 0.443 nan 8.190 nan 0.000 0.476 176 N N -0.279 118.475 118.700 0.090 0.000 2.549 176 N HA 0.354 5.094 4.740 -0.000 0.000 0.290 176 N C 0.136 175.742 175.510 0.161 0.000 1.122 176 N CA -0.453 52.678 53.050 0.135 0.000 0.885 176 N CB 1.887 40.461 38.487 0.145 0.000 1.455 176 N HN 0.475 nan 8.380 nan 0.000 0.521 177 V N 2.603 122.618 119.914 0.170 0.000 2.409 177 V HA -0.362 3.758 4.120 -0.000 0.000 0.261 177 V C 1.620 177.852 176.094 0.230 0.000 1.099 177 V CA 2.180 64.585 62.300 0.175 0.000 1.100 177 V CB -1.153 30.776 31.823 0.177 0.000 0.677 177 V HN 0.744 nan 8.190 nan 0.000 0.460 178 Y N 1.321 121.682 120.300 0.101 0.000 2.174 178 Y HA -0.112 4.438 4.550 -0.000 0.000 0.273 178 Y C 2.506 178.463 175.900 0.095 0.000 1.087 178 Y CA 1.500 59.651 58.100 0.084 0.000 1.078 178 Y CB -1.051 37.449 38.460 0.066 0.000 1.010 178 Y HN 0.295 nan 8.280 nan 0.000 0.478 179 D N 0.791 121.146 120.400 -0.075 0.000 2.200 179 D HA -0.305 4.335 4.640 -0.000 0.000 0.192 179 D C 2.317 178.691 176.300 0.124 0.000 1.008 179 D CA 2.239 56.197 54.000 -0.070 0.000 0.872 179 D CB -0.638 40.191 40.800 0.049 0.000 0.923 179 D HN 0.575 nan 8.370 nan 0.000 0.447 180 I N 0.178 120.810 120.570 0.103 0.000 2.202 180 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 180 I C 2.009 178.196 176.117 0.116 0.000 1.091 180 I CA 0.947 62.313 61.300 0.111 0.000 1.368 180 I CB 0.069 38.118 38.000 0.082 0.000 1.058 180 I HN -0.056 nan 8.210 nan 0.000 0.410 181 L N 1.296 122.577 121.223 0.096 0.000 2.610 181 L HA 0.012 4.352 4.340 -0.000 0.000 0.232 181 L C 2.309 179.204 176.870 0.041 0.000 1.149 181 L CA 1.160 56.051 54.840 0.085 0.000 0.872 181 L CB -1.146 40.980 42.059 0.113 0.000 0.992 181 L HN 0.217 nan 8.230 nan 0.000 0.447 182 R N -1.355 119.123 120.500 -0.037 0.000 2.057 182 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 182 R C 0.313 176.455 176.300 -0.262 0.000 1.136 182 R CA 0.848 56.791 56.100 -0.262 0.000 0.952 182 R CB -0.111 29.812 30.300 -0.628 0.000 0.848 182 R HN 0.428 nan 8.270 nan 0.000 0.430 183 H N -0.435 118.601 119.070 -0.058 0.000 2.490 183 H HA 0.116 4.672 4.556 -0.000 0.000 0.354 183 H C 0.486 175.818 175.328 0.006 0.000 1.365 183 H CA -0.292 55.746 56.048 -0.016 0.000 1.413 183 H CB 0.604 30.364 29.762 -0.003 0.000 1.631 183 H HN 0.067 nan 8.280 nan 0.000 0.607 184 D N -0.453 120.046 120.400 0.164 0.000 2.091 184 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 184 D C 0.629 176.977 176.300 0.080 0.000 0.980 184 D CA 1.233 55.287 54.000 0.090 0.000 0.831 184 D CB 0.426 41.265 40.800 0.064 0.000 0.987 184 D HN 0.202 nan 8.370 nan 0.000 0.460 185 R N -0.349 120.204 120.500 0.088 0.000 2.981 185 R HA 0.642 4.982 4.340 -0.000 0.000 0.228 185 R C -1.082 175.255 176.300 0.060 0.000 1.421 185 R CA -0.903 55.236 56.100 0.066 0.000 1.073 185 R CB 0.839 31.176 30.300 0.062 0.000 1.568 185 R HN 0.038 nan 8.270 nan 0.000 0.514 186 L N 0.287 121.541 121.223 0.052 0.000 2.528 186 L HA 0.344 4.684 4.340 -0.000 0.000 0.267 186 L C -1.537 175.363 176.870 0.050 0.000 0.961 186 L CA -0.412 54.452 54.840 0.039 0.000 0.866 186 L CB 1.946 44.030 42.059 0.041 0.000 1.248 186 L HN 0.221 nan 8.230 nan 0.000 0.404 187 V N 6.924 126.866 119.914 0.047 0.000 2.294 187 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 187 V C 0.356 176.483 176.094 0.054 0.000 1.027 187 V CA -0.169 62.175 62.300 0.074 0.000 0.823 187 V CB 1.065 32.950 31.823 0.102 0.000 1.030 187 V HN 0.597 nan 8.190 nan 0.000 0.457 188 I N 2.227 122.833 120.570 0.061 0.000 2.373 188 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 188 I C 1.307 177.463 176.117 0.064 0.000 1.124 188 I CA -0.251 61.078 61.300 0.048 0.000 1.273 188 I CB 0.179 38.205 38.000 0.042 0.000 1.578 188 I HN 0.431 nan 8.210 nan 0.000 0.572 189 D N 4.085 124.527 120.400 0.069 0.000 2.133 189 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 189 D C 1.570 177.910 176.300 0.066 0.000 0.997 189 D CA 1.187 55.241 54.000 0.089 0.000 0.840 189 D CB 0.441 41.271 40.800 0.050 0.000 0.947 189 D HN 0.584 nan 8.370 nan 0.000 0.452 190 A N 0.198 123.042 122.820 0.041 0.000 3.046 190 A HA 0.377 4.697 4.320 -0.000 0.000 0.259 190 A C 1.518 179.125 177.584 0.037 0.000 1.843 190 A CA 0.644 52.701 52.037 0.034 0.000 1.451 190 A CB -0.597 18.415 19.000 0.020 0.000 1.025 190 A HN 0.208 nan 8.150 nan 0.000 0.625 191 A N 0.580 123.428 122.820 0.047 0.000 2.245 191 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 191 A C 2.248 179.852 177.584 0.034 0.000 1.171 191 A CA 1.750 53.813 52.037 0.043 0.000 0.688 191 A CB -0.457 18.572 19.000 0.049 0.000 0.781 191 A HN 1.220 nan 8.150 nan 0.000 0.479 192 A N 0.137 122.976 122.820 0.031 0.000 1.841 192 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 192 A C 2.099 179.696 177.584 0.022 0.000 1.199 192 A CA 1.637 53.689 52.037 0.025 0.000 0.621 192 A CB -0.873 18.141 19.000 0.023 0.000 0.835 192 A HN 0.898 nan 8.150 nan 0.000 0.445 193 L N 0.137 121.373 121.223 0.021 0.000 2.103 193 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 193 L C 1.837 178.718 176.870 0.020 0.000 1.080 193 L CA 2.455 57.306 54.840 0.019 0.000 0.764 193 L CB -0.398 41.672 42.059 0.019 0.000 0.890 193 L HN 0.578 nan 8.230 nan 0.000 0.435 194 E N 0.524 120.737 120.200 0.023 0.000 2.565 194 E HA 0.066 4.416 4.350 -0.000 0.000 0.212 194 E C -0.661 175.951 176.600 0.020 0.000 1.341 194 E CA 0.312 56.725 56.400 0.023 0.000 1.236 194 E CB -0.589 29.127 29.700 0.027 0.000 1.246 194 E HN 0.558 nan 8.360 nan 0.000 0.446 195 I N -4.673 115.907 120.570 0.017 0.000 2.614 195 I HA 0.192 4.362 4.170 -0.000 0.000 0.300 195 I C -0.680 175.445 176.117 0.013 0.000 1.825 195 I CA -1.561 59.748 61.300 0.015 0.000 0.951 195 I CB 0.939 38.948 38.000 0.016 0.000 1.487 195 I HN -0.293 nan 8.210 nan 0.000 0.581 196 V N 0.813 120.733 119.914 0.011 0.000 3.697 196 V HA -0.186 3.934 4.120 -0.000 0.000 0.527 196 V C -0.065 176.034 176.094 0.008 0.000 0.682 196 V CA 1.372 63.677 62.300 0.009 0.000 2.086 196 V CB -0.597 31.231 31.823 0.009 0.000 2.493 196 V HN 1.196 nan 8.190 nan 0.000 0.516 197 E N 0.817 121.021 120.200 0.006 0.000 1.824 197 E HA 0.485 4.835 4.350 -0.000 0.000 0.224 197 E C -0.703 175.899 176.600 0.003 0.000 1.787 197 E CA -0.251 56.151 56.400 0.005 0.000 1.066 197 E CB 1.108 30.811 29.700 0.005 0.000 1.445 197 E HN 0.935 nan 8.360 nan 0.000 0.599 198 E N 0.000 120.201 120.200 0.002 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.400 56.400 0.000 0.000 0.976 198 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440