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 2a71_1_D DATA FIRST_RESID 12 DATA SEQUENCE LSSDYSLPDL INTRKVPNNW QTGEQASLEE GRIVLTSNQN SKGSLWLKQG DATA SEQUENCE FDLKDSFTME WTFRSVGYSG QTDGGISFWF VQDSNIPRDK QLYNGPVNYD DATA SEQUENCE GLQLLVDNNG PLGPTLRGQL NDGQKPVDKT KIYDQSFASc LMGYQDSSVP DATA SEQUENCE STIRVTYDLE DDNLLKVQVD NKVcFQTRKV RFPSGSYRIG VTAQNGAVNN DATA SEQUENCE NAESFEIFKM QFFNGV 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.952 176.870 0.137 0.000 1.165 12 L CA 0.000 54.991 54.840 0.252 0.000 0.813 12 L CB 0.000 42.191 42.059 0.219 0.000 0.961 13 S N 1.606 117.404 115.700 0.163 0.000 2.437 13 S HA 0.159 4.619 4.470 -0.016 0.000 0.304 13 S C 1.409 176.077 174.600 0.113 0.000 1.167 13 S CA 0.417 58.741 58.200 0.207 0.000 1.106 13 S CB 0.493 63.932 63.200 0.397 0.000 1.099 13 S HN 0.797 nan 8.310 nan 0.000 0.524 14 S N 2.344 118.081 115.700 0.062 0.000 2.481 14 S HA -0.112 4.348 4.470 -0.016 0.000 0.231 14 S C 0.781 175.374 174.600 -0.012 0.000 0.996 14 S CA 0.766 58.980 58.200 0.023 0.000 0.942 14 S CB -0.253 62.962 63.200 0.024 0.000 0.768 14 S HN 0.646 nan 8.310 nan 0.000 0.520 15 D N 0.219 120.573 120.400 -0.076 0.000 2.269 15 D HA -0.012 4.619 4.640 -0.016 0.000 0.208 15 D C 0.436 176.455 176.300 -0.468 0.000 0.963 15 D CA 0.956 54.784 54.000 -0.287 0.000 0.864 15 D CB -0.202 40.342 40.800 -0.426 0.000 0.936 15 D HN 0.601 nan 8.370 nan 0.000 0.505 16 Y N 0.011 120.240 120.300 -0.119 0.000 2.584 16 Y HA 0.387 4.925 4.550 -0.019 0.000 0.254 16 Y C 0.350 176.191 175.900 -0.099 0.000 1.177 16 Y CA -0.376 57.555 58.100 -0.281 0.000 1.216 16 Y CB 0.436 38.512 38.460 -0.640 0.000 1.172 16 Y HN -0.217 nan 8.280 nan 0.000 0.529 17 S N 0.241 116.024 115.700 0.138 0.000 2.747 17 S HA 0.518 4.978 4.470 -0.016 0.000 0.300 17 S C -1.099 173.691 174.600 0.317 0.000 1.121 17 S CA -0.623 57.668 58.200 0.153 0.000 0.995 17 S CB 1.688 64.884 63.200 -0.007 0.000 1.113 17 S HN 0.015 nan 8.310 nan 0.000 0.547 18 L N 3.021 124.294 121.223 0.084 0.000 2.264 18 L HA 0.499 4.830 4.340 -0.016 0.000 0.289 18 L C -2.325 174.513 176.870 -0.052 0.000 1.044 18 L CA -1.861 52.920 54.840 -0.098 0.000 0.807 18 L CB 0.337 42.157 42.059 -0.398 0.000 1.192 18 L HN 0.374 nan 8.230 nan 0.000 0.425 19 P HA 0.120 nan 4.420 nan 0.000 0.274 19 P C -0.981 176.308 177.300 -0.020 0.000 1.256 19 P CA -0.588 62.511 63.100 -0.003 0.000 0.795 19 P CB 0.389 32.101 31.700 0.020 0.000 1.038 20 D N 0.085 120.485 120.400 -0.000 0.000 2.531 20 D HA -0.025 4.605 4.640 -0.016 0.000 0.239 20 D C 0.881 177.183 176.300 0.003 0.000 1.144 20 D CA 0.500 54.504 54.000 0.008 0.000 0.869 20 D CB 0.303 41.113 40.800 0.017 0.000 1.160 20 D HN 0.241 nan 8.370 nan 0.000 0.484 21 L N 3.501 124.729 121.223 0.008 0.000 2.554 21 L HA 0.146 4.476 4.340 -0.016 0.000 0.225 21 L C 1.040 177.924 176.870 0.023 0.000 1.104 21 L CA -0.417 54.424 54.840 0.002 0.000 0.866 21 L CB 0.001 42.054 42.059 -0.010 0.000 1.047 21 L HN 0.394 nan 8.230 nan 0.000 0.468 22 I N 1.020 121.612 120.570 0.037 0.000 2.533 22 I HA 0.056 4.216 4.170 -0.016 0.000 0.284 22 I C 0.580 176.713 176.117 0.027 0.000 1.109 22 I CA 0.126 61.451 61.300 0.041 0.000 1.412 22 I CB -0.211 37.816 38.000 0.046 0.000 1.396 22 I HN 0.239 nan 8.210 nan 0.000 0.543 23 N N 3.416 122.132 118.700 0.026 0.000 2.746 23 N HA -0.183 4.548 4.740 -0.016 0.000 0.250 23 N C -1.255 174.265 175.510 0.017 0.000 1.055 23 N CA 1.254 54.316 53.050 0.020 0.000 0.699 23 N CB -0.847 37.651 38.487 0.018 0.000 0.919 23 N HN 0.790 nan 8.380 nan 0.000 0.548 24 T N -0.099 114.464 114.554 0.015 0.000 2.848 24 T HA 0.342 4.682 4.350 -0.016 0.000 0.285 24 T C 0.993 175.700 174.700 0.011 0.000 0.995 24 T CA -0.727 61.380 62.100 0.012 0.000 0.970 24 T CB 2.244 71.117 68.868 0.008 0.000 0.976 24 T HN 0.183 nan 8.240 nan 0.000 0.441 25 R N 1.448 121.955 120.500 0.013 0.000 2.055 25 R HA 0.219 4.550 4.340 -0.016 0.000 0.221 25 R C 0.710 177.018 176.300 0.014 0.000 1.154 25 R CA 0.668 56.776 56.100 0.013 0.000 0.975 25 R CB 0.218 30.526 30.300 0.013 0.000 0.869 25 R HN 0.421 nan 8.270 nan 0.000 0.437 26 K N 0.588 120.998 120.400 0.017 0.000 2.123 26 K HA 0.220 4.530 4.320 -0.016 0.000 0.248 26 K C -0.699 175.916 176.600 0.026 0.000 0.969 26 K CA -0.515 55.785 56.287 0.022 0.000 0.882 26 K CB 1.826 34.341 32.500 0.025 0.000 1.080 26 K HN -0.179 nan 8.250 nan 0.000 0.441 27 V N 4.490 124.426 119.914 0.035 0.000 2.599 27 V HA 0.054 4.164 4.120 -0.016 0.000 0.300 27 V C -2.025 174.114 176.094 0.076 0.000 1.034 27 V CA -1.096 61.234 62.300 0.049 0.000 1.115 27 V CB 0.230 32.098 31.823 0.075 0.000 0.934 27 V HN 0.820 nan 8.190 nan 0.000 0.485 28 P HA 0.079 nan 4.420 nan 0.000 0.265 28 P C 0.784 178.179 177.300 0.158 0.000 1.187 28 P CA -0.027 63.146 63.100 0.122 0.000 0.766 28 P CB 0.388 32.181 31.700 0.154 0.000 0.820 29 N N 2.543 121.303 118.700 0.101 0.000 2.137 29 N HA -0.165 4.565 4.740 -0.016 0.000 0.190 29 N C 1.241 176.787 175.510 0.060 0.000 1.017 29 N CA 1.251 54.342 53.050 0.067 0.000 0.859 29 N CB -0.479 38.025 38.487 0.029 0.000 1.002 29 N HN 0.571 nan 8.380 nan 0.000 0.428 30 N N -0.548 118.192 118.700 0.067 0.000 2.512 30 N HA -0.126 4.604 4.740 -0.016 0.000 0.183 30 N C 0.041 175.450 175.510 -0.168 0.000 1.073 30 N CA 0.394 53.406 53.050 -0.064 0.000 0.911 30 N CB -0.276 38.131 38.487 -0.134 0.000 0.964 30 N HN 0.184 nan 8.380 nan 0.000 0.447 31 W N 0.721 122.030 121.300 0.014 0.000 2.576 31 W HA 0.556 5.206 4.660 -0.016 0.000 0.360 31 W C 0.137 176.694 176.519 0.063 0.000 1.109 31 W CA -0.673 56.704 57.345 0.054 0.000 1.237 31 W CB 1.088 30.583 29.460 0.057 0.000 1.369 31 W HN -0.177 nan 8.180 nan 0.000 0.609 32 Q N 1.191 121.207 119.800 0.361 0.000 2.305 32 Q HA 0.422 4.752 4.340 -0.016 0.000 0.271 32 Q C -0.669 175.503 176.000 0.287 0.000 1.046 32 Q CA -0.451 55.500 55.803 0.246 0.000 0.798 32 Q CB 1.969 30.799 28.738 0.154 0.000 1.286 32 Q HN 0.552 nan 8.270 nan 0.000 0.435 33 T N -0.290 114.386 114.554 0.203 0.000 2.943 33 T HA 0.925 5.265 4.350 -0.016 0.000 0.284 33 T C 0.173 174.956 174.700 0.137 0.000 1.015 33 T CA -0.509 61.694 62.100 0.171 0.000 1.042 33 T CB 1.805 70.743 68.868 0.116 0.000 1.055 33 T HN 0.611 nan 8.240 nan 0.000 0.500 34 G N -0.349 108.527 108.800 0.126 0.000 2.690 34 G HA2 0.614 4.564 3.960 -0.016 0.000 0.291 34 G HA3 0.614 4.564 3.960 -0.016 0.000 0.291 34 G C -1.038 173.906 174.900 0.072 0.000 1.403 34 G CA -0.736 44.420 45.100 0.095 0.000 0.864 34 G HN 0.824 nan 8.290 nan 0.000 0.480 35 E N -0.798 119.433 120.200 0.051 0.000 3.229 35 E HA -0.277 4.064 4.350 -0.016 0.000 0.354 35 E C 1.324 177.947 176.600 0.038 0.000 1.487 35 E CA 1.912 58.336 56.400 0.040 0.000 1.617 35 E CB -0.676 29.049 29.700 0.043 0.000 1.768 35 E HN 0.593 nan 8.360 nan 0.000 0.497 36 Q N 0.159 119.982 119.800 0.038 0.000 2.319 36 Q HA 0.495 4.825 4.340 -0.016 0.000 0.202 36 Q C -0.113 175.908 176.000 0.034 0.000 0.896 36 Q CA 0.396 56.218 55.803 0.033 0.000 0.942 36 Q CB 0.956 29.713 28.738 0.030 0.000 1.083 36 Q HN 0.423 nan 8.270 nan 0.000 0.510 37 A N 2.187 125.031 122.820 0.040 0.000 2.548 37 A HA 0.269 4.580 4.320 -0.016 0.000 0.247 37 A C 0.338 177.940 177.584 0.030 0.000 1.067 37 A CA 0.314 52.372 52.037 0.035 0.000 0.757 37 A CB 0.119 19.145 19.000 0.043 0.000 0.996 37 A HN 0.262 nan 8.150 nan 0.000 0.504 38 S N 2.184 117.893 115.700 0.015 0.000 2.541 38 S HA 0.536 4.997 4.470 -0.016 0.000 0.271 38 S C -0.871 173.724 174.600 -0.007 0.000 1.133 38 S CA -0.805 57.401 58.200 0.011 0.000 0.876 38 S CB 1.135 64.342 63.200 0.012 0.000 1.105 38 S HN 1.466 nan 8.310 nan 0.000 0.470 39 L N 2.778 123.998 121.223 -0.006 0.000 2.369 39 L HA 0.548 4.878 4.340 -0.016 0.000 0.279 39 L C 0.050 176.912 176.870 -0.013 0.000 1.108 39 L CA 0.863 55.691 54.840 -0.019 0.000 0.852 39 L CB -0.271 41.782 42.059 -0.011 0.000 1.169 39 L HN 0.810 nan 8.230 nan 0.000 0.452 40 E N 2.872 123.058 120.200 -0.023 0.000 2.493 40 E HA 0.236 4.576 4.350 -0.016 0.000 0.243 40 E C -0.679 175.919 176.600 -0.004 0.000 0.875 40 E CA -0.930 55.464 56.400 -0.010 0.000 0.872 40 E CB 0.477 30.171 29.700 -0.011 0.000 1.476 40 E HN 0.445 nan 8.360 nan 0.000 0.394 41 E N 0.636 120.844 120.200 0.014 0.000 2.188 41 E HA 0.171 4.512 4.350 -0.016 0.000 0.243 41 E C 0.521 177.157 176.600 0.061 0.000 1.269 41 E CA 0.925 57.347 56.400 0.035 0.000 0.979 41 E CB -0.997 28.729 29.700 0.045 0.000 1.076 41 E HN 0.789 nan 8.360 nan 0.000 0.452 42 G N 3.015 111.845 108.800 0.050 0.000 2.147 42 G HA2 -0.344 3.606 3.960 -0.016 0.000 0.244 42 G HA3 -0.344 3.606 3.960 -0.016 0.000 0.244 42 G C -0.010 174.934 174.900 0.072 0.000 1.005 42 G CA 0.287 45.439 45.100 0.087 0.000 0.713 42 G HN 0.591 nan 8.290 nan 0.000 0.515 43 R N -2.018 118.451 120.500 -0.053 0.000 2.728 43 R HA 0.660 4.991 4.340 -0.016 0.000 0.274 43 R C -1.332 174.864 176.300 -0.173 0.000 1.032 43 R CA -1.296 54.674 56.100 -0.217 0.000 0.866 43 R CB 0.610 30.569 30.300 -0.568 0.000 1.263 43 R HN 0.171 nan 8.270 nan 0.000 0.475 44 I N 1.652 122.109 120.570 -0.189 0.000 2.321 44 I HA 0.249 4.409 4.170 -0.016 0.000 0.291 44 I C -0.345 175.702 176.117 -0.117 0.000 0.998 44 I CA -0.810 60.419 61.300 -0.119 0.000 1.227 44 I CB 2.042 39.986 38.000 -0.094 0.000 1.368 44 I HN 0.333 nan 8.210 nan 0.000 0.466 45 V N 7.697 127.568 119.914 -0.072 0.000 2.353 45 V HA 0.158 4.268 4.120 -0.016 0.000 0.264 45 V C 1.149 177.246 176.094 0.005 0.000 1.049 45 V CA -0.242 62.035 62.300 -0.037 0.000 0.896 45 V CB 0.803 32.611 31.823 -0.024 0.000 1.025 45 V HN 0.699 nan 8.190 nan 0.000 0.475 46 L N 3.612 124.856 121.223 0.035 0.000 2.056 46 L HA 0.023 4.354 4.340 -0.016 0.000 0.207 46 L C 1.293 178.213 176.870 0.083 0.000 1.078 46 L CA 1.343 56.213 54.840 0.050 0.000 0.749 46 L CB -0.223 41.859 42.059 0.037 0.000 0.901 46 L HN 0.844 nan 8.230 nan 0.000 0.433 47 T N -5.736 108.892 114.554 0.123 0.000 2.906 47 T HA 0.556 4.896 4.350 -0.016 0.000 0.295 47 T C 0.145 174.879 174.700 0.057 0.000 1.061 47 T CA -0.574 61.590 62.100 0.108 0.000 1.000 47 T CB 2.450 71.430 68.868 0.187 0.000 1.103 47 T HN -0.110 nan 8.240 nan 0.000 0.486 48 S N 1.536 117.257 115.700 0.035 0.000 3.325 48 S HA 0.299 4.759 4.470 -0.016 0.000 0.254 48 S C 0.467 175.072 174.600 0.008 0.000 1.084 48 S CA -0.188 58.021 58.200 0.016 0.000 0.786 48 S CB -0.123 63.087 63.200 0.016 0.000 0.849 48 S HN 0.947 nan 8.310 nan 0.000 0.483 49 N N 0.269 118.975 118.700 0.010 0.000 3.091 49 N HA 0.273 5.003 4.740 -0.016 0.000 0.329 49 N C -1.361 174.148 175.510 -0.002 0.000 1.430 49 N CA -0.632 52.420 53.050 0.004 0.000 0.755 49 N CB 0.739 39.230 38.487 0.007 0.000 1.626 49 N HN -0.041 nan 8.380 nan 0.000 0.614 50 Q N 1.177 120.973 119.800 -0.007 0.000 2.269 50 Q HA -0.098 4.232 4.340 -0.016 0.000 0.300 50 Q C -0.578 175.417 176.000 -0.007 0.000 1.070 50 Q CA 0.705 56.498 55.803 -0.016 0.000 0.957 50 Q CB -0.062 28.669 28.738 -0.013 0.000 1.131 50 Q HN 0.623 nan 8.270 nan 0.000 0.377 51 N N 1.732 120.425 118.700 -0.011 0.000 2.667 51 N HA -0.209 4.521 4.740 -0.016 0.000 0.263 51 N C -1.410 174.108 175.510 0.014 0.000 1.038 51 N CA 0.493 53.544 53.050 0.001 0.000 0.749 51 N CB -0.294 38.191 38.487 -0.004 0.000 0.892 51 N HN 0.500 nan 8.380 nan 0.000 0.546 52 S N 0.620 116.338 115.700 0.029 0.000 2.681 52 S HA 0.675 5.135 4.470 -0.016 0.000 0.299 52 S C -0.529 174.104 174.600 0.055 0.000 1.113 52 S CA -0.435 57.789 58.200 0.039 0.000 1.013 52 S CB 1.286 64.512 63.200 0.044 0.000 1.076 52 S HN 0.325 nan 8.310 nan 0.000 0.534 53 K N 0.745 121.174 120.400 0.049 0.000 2.477 53 K HA 0.666 4.976 4.320 -0.016 0.000 0.255 53 K C -0.654 175.977 176.600 0.052 0.000 0.952 53 K CA -1.041 55.277 56.287 0.052 0.000 0.826 53 K CB 2.144 34.666 32.500 0.036 0.000 1.331 53 K HN 0.731 nan 8.250 nan 0.000 0.437 54 G N 0.147 108.977 108.800 0.050 0.000 2.733 54 G HA2 0.555 4.505 3.960 -0.016 0.000 0.297 54 G HA3 0.555 4.505 3.960 -0.016 0.000 0.297 54 G C -1.337 173.583 174.900 0.033 0.000 1.422 54 G CA -0.563 44.563 45.100 0.044 0.000 0.942 54 G HN 0.536 nan 8.290 nan 0.000 0.510 55 S N -0.660 115.075 115.700 0.058 0.000 2.556 55 S HA 0.781 5.241 4.470 -0.016 0.000 0.271 55 S C -1.680 172.983 174.600 0.106 0.000 1.135 55 S CA -0.837 57.406 58.200 0.071 0.000 0.858 55 S CB 2.151 65.499 63.200 0.246 0.000 1.114 55 S HN 1.631 nan 8.310 nan 0.000 0.468 56 L N 1.701 122.943 121.223 0.031 0.000 2.628 56 L HA 0.651 4.981 4.340 -0.016 0.000 0.258 56 L C -2.354 174.707 176.870 0.319 0.000 1.027 56 L CA -0.074 54.894 54.840 0.213 0.000 0.910 56 L CB 0.386 42.522 42.059 0.128 0.000 1.157 56 L HN 0.892 nan 8.230 nan 0.000 0.452 57 W N 4.008 125.539 121.300 0.386 0.000 2.706 57 W HA 0.680 5.332 4.660 -0.013 0.000 0.346 57 W C -0.471 175.976 176.519 -0.120 0.000 1.071 57 W CA -0.727 56.729 57.345 0.185 0.000 1.206 57 W CB 1.685 31.162 29.460 0.029 0.000 1.413 57 W HN 0.215 nan 8.180 nan 0.000 0.542 58 L N 3.278 124.349 121.223 -0.253 0.000 2.380 58 L HA 0.121 4.452 4.340 -0.016 0.000 0.273 58 L C 1.507 178.243 176.870 -0.224 0.000 1.138 58 L CA -0.202 54.254 54.840 -0.640 0.000 0.832 58 L CB 0.827 42.465 42.059 -0.701 0.000 1.124 58 L HN 0.525 nan 8.230 nan 0.000 0.454 59 K N 1.532 121.790 120.400 -0.236 0.000 2.025 59 K HA -0.103 4.207 4.320 -0.016 0.000 0.207 59 K C 0.576 177.112 176.600 -0.106 0.000 1.049 59 K CA 0.982 57.195 56.287 -0.124 0.000 0.933 59 K CB 0.023 32.459 32.500 -0.108 0.000 0.714 59 K HN 0.473 nan 8.250 nan 0.000 0.438 60 Q N 0.352 120.074 119.800 -0.129 0.000 2.327 60 Q HA 0.227 4.557 4.340 -0.016 0.000 0.254 60 Q C -0.303 175.752 176.000 0.091 0.000 0.952 60 Q CA 0.052 55.827 55.803 -0.047 0.000 0.884 60 Q CB 1.358 30.015 28.738 -0.134 0.000 1.224 60 Q HN 0.270 nan 8.270 nan 0.000 0.422 61 G N 1.797 110.649 108.800 0.088 0.000 2.503 61 G HA2 0.300 4.251 3.960 -0.016 0.000 0.257 61 G HA3 0.300 4.251 3.960 -0.016 0.000 0.257 61 G C -1.342 173.679 174.900 0.203 0.000 1.214 61 G CA -0.362 44.792 45.100 0.090 0.000 0.839 61 G HN 0.538 nan 8.290 nan 0.000 0.559 62 F N 1.125 120.989 119.950 -0.144 0.000 2.415 62 F HA 0.372 4.892 4.527 -0.012 0.000 0.348 62 F C -0.576 175.150 175.800 -0.123 0.000 1.119 62 F CA -1.557 56.214 58.000 -0.382 0.000 1.069 62 F CB 1.722 40.277 39.000 -0.742 0.000 1.124 62 F HN 0.242 nan 8.300 nan 0.000 0.472 63 D N 7.089 127.086 120.400 -0.672 0.000 2.411 63 D HA 0.137 4.768 4.640 -0.016 0.000 0.225 63 D C -0.421 175.436 176.300 -0.739 0.000 1.156 63 D CA -0.153 53.562 54.000 -0.474 0.000 0.874 63 D CB 1.156 41.809 40.800 -0.245 0.000 1.034 63 D HN 0.397 nan 8.370 nan 0.000 0.502 64 L N 2.940 123.906 121.223 -0.428 0.000 2.433 64 L HA 0.054 4.384 4.340 -0.016 0.000 0.275 64 L C 1.145 178.002 176.870 -0.021 0.000 1.128 64 L CA 0.640 55.358 54.840 -0.204 0.000 0.875 64 L CB 0.328 42.452 42.059 0.109 0.000 1.171 64 L HN 0.198 nan 8.230 nan 0.000 0.463 65 K N 2.529 122.931 120.400 0.003 0.000 2.240 65 K HA 0.109 4.420 4.320 -0.016 0.000 0.202 65 K C 0.264 176.937 176.600 0.121 0.000 1.053 65 K CA 1.040 57.359 56.287 0.053 0.000 0.973 65 K CB 0.596 33.116 32.500 0.033 0.000 0.924 65 K HN 0.872 nan 8.250 nan 0.000 0.477 66 D N -1.639 118.864 120.400 0.172 0.000 2.315 66 D HA 0.072 4.703 4.640 -0.016 0.000 0.272 66 D C 0.200 176.631 176.300 0.219 0.000 1.238 66 D CA 0.047 54.148 54.000 0.168 0.000 1.160 66 D CB 0.598 41.457 40.800 0.099 0.000 1.780 66 D HN -0.144 nan 8.370 nan 0.000 0.484 67 S N -1.108 114.746 115.700 0.256 0.000 2.547 67 S HA 0.643 5.103 4.470 -0.016 0.000 0.270 67 S C -1.823 172.965 174.600 0.314 0.000 1.150 67 S CA -0.808 57.504 58.200 0.186 0.000 0.850 67 S CB 1.753 64.948 63.200 -0.007 0.000 1.118 67 S HN 0.409 nan 8.310 nan 0.000 0.461 68 F N -1.001 118.996 119.950 0.078 0.000 2.741 68 F HA 0.814 5.330 4.527 -0.018 0.000 0.311 68 F C -1.221 174.431 175.800 -0.248 0.000 1.149 68 F CA -0.614 57.340 58.000 -0.077 0.000 0.930 68 F CB 1.142 40.101 39.000 -0.068 0.000 1.312 68 F HN 0.375 nan 8.300 nan 0.000 0.450 69 T N 3.220 117.660 114.554 -0.190 0.000 2.881 69 T HA 0.578 4.918 4.350 -0.016 0.000 0.290 69 T C -1.118 173.362 174.700 -0.366 0.000 1.000 69 T CA -0.411 61.575 62.100 -0.191 0.000 0.978 69 T CB 1.526 70.386 68.868 -0.014 0.000 0.997 69 T HN 0.843 nan 8.240 nan 0.000 0.443 70 M N 2.557 122.070 119.600 -0.144 0.000 2.456 70 M HA 0.541 5.012 4.480 -0.016 0.000 0.324 70 M C -1.059 175.237 176.300 -0.005 0.000 1.124 70 M CA -0.498 54.753 55.300 -0.082 0.000 0.959 70 M CB 1.852 34.548 32.600 0.160 0.000 1.692 70 M HN 0.561 nan 8.290 nan 0.000 0.444 71 E N 3.050 123.205 120.200 -0.074 0.000 2.343 71 E HA 0.268 4.608 4.350 -0.016 0.000 0.260 71 E C -2.175 174.346 176.600 -0.132 0.000 0.908 71 E CA -0.328 56.056 56.400 -0.026 0.000 0.814 71 E CB 1.284 31.013 29.700 0.049 0.000 1.302 71 E HN 0.598 nan 8.360 nan 0.000 0.408 72 W N 1.700 123.004 121.300 0.007 0.000 2.512 72 W HA 0.473 5.125 4.660 -0.015 0.000 0.335 72 W C 0.002 176.610 176.519 0.148 0.000 1.088 72 W CA -0.375 57.010 57.345 0.066 0.000 1.236 72 W CB 2.121 31.548 29.460 -0.055 0.000 1.307 72 W HN 0.186 nan 8.180 nan 0.000 0.567 73 T N 4.040 118.896 114.554 0.503 0.000 2.881 73 T HA 0.557 4.897 4.350 -0.016 0.000 0.291 73 T C -1.164 173.913 174.700 0.627 0.000 0.990 73 T CA -0.463 61.903 62.100 0.443 0.000 0.976 73 T CB 0.338 69.361 68.868 0.258 0.000 0.970 73 T HN 0.283 nan 8.240 nan 0.000 0.438 74 F N 1.132 121.313 119.950 0.385 0.000 2.754 74 F HA 0.900 5.416 4.527 -0.018 0.000 0.320 74 F C -1.049 175.001 175.800 0.416 0.000 1.156 74 F CA -1.464 56.793 58.000 0.429 0.000 0.950 74 F CB 1.731 40.979 39.000 0.414 0.000 1.388 74 F HN 0.524 nan 8.300 nan 0.000 0.485 75 R N 0.898 121.521 120.500 0.205 0.000 2.634 75 R HA 0.532 4.862 4.340 -0.016 0.000 0.263 75 R C -2.083 174.393 176.300 0.293 0.000 1.060 75 R CA -0.605 55.561 56.100 0.111 0.000 0.898 75 R CB 2.192 32.699 30.300 0.345 0.000 1.253 75 R HN 0.969 nan 8.270 nan 0.000 0.461 76 S N 2.378 118.216 115.700 0.231 0.000 2.454 76 S HA 0.710 5.170 4.470 -0.016 0.000 0.306 76 S C -0.859 173.768 174.600 0.045 0.000 1.100 76 S CA -0.441 57.843 58.200 0.139 0.000 1.087 76 S CB 1.200 64.542 63.200 0.236 0.000 1.019 76 S HN 0.465 nan 8.310 nan 0.000 0.480 77 V N 1.568 121.474 119.914 -0.013 0.000 3.078 77 V HA 0.972 5.082 4.120 -0.016 0.000 0.311 77 V C 0.876 176.957 176.094 -0.021 0.000 1.138 77 V CA -0.095 62.204 62.300 -0.002 0.000 1.007 77 V CB 0.770 32.611 31.823 0.030 0.000 1.045 77 V HN 1.439 nan 8.190 nan 0.000 0.432 78 G N 0.507 109.309 108.800 0.004 0.000 2.217 78 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.246 78 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.246 78 G C -0.441 174.520 174.900 0.103 0.000 0.990 78 G CA 0.844 45.962 45.100 0.031 0.000 0.627 78 G HN 2.197 nan 8.290 nan 0.000 0.522 79 Y N 0.478 120.733 120.300 -0.075 0.000 2.436 79 Y HA 0.570 5.110 4.550 -0.017 0.000 0.327 79 Y C -0.634 175.223 175.900 -0.072 0.000 1.138 79 Y CA -0.261 57.802 58.100 -0.062 0.000 1.042 79 Y CB 1.795 40.222 38.460 -0.054 0.000 1.302 79 Y HN 0.577 nan 8.280 nan 0.000 0.439 80 S N 4.551 119.905 115.700 -0.578 0.000 2.449 80 S HA 0.941 5.401 4.470 -0.016 0.000 0.310 80 S C -0.436 173.762 174.600 -0.671 0.000 1.096 80 S CA 0.458 58.389 58.200 -0.448 0.000 1.095 80 S CB 0.928 63.951 63.200 -0.296 0.000 1.007 80 S HN 1.754 nan 8.310 nan 0.000 0.474 81 G N 2.767 111.421 108.800 -0.243 0.000 2.321 81 G HA2 0.142 4.092 3.960 -0.016 0.000 0.339 81 G HA3 0.142 4.092 3.960 -0.016 0.000 0.339 81 G C -1.410 173.635 174.900 0.241 0.000 1.518 81 G CA -0.919 44.172 45.100 -0.014 0.000 0.994 81 G HN 0.909 nan 8.290 nan 0.000 0.668 82 Q N -0.141 119.768 119.800 0.182 0.000 2.304 82 Q HA 0.618 4.948 4.340 -0.016 0.000 0.260 82 Q C 0.472 176.593 176.000 0.201 0.000 0.965 82 Q CA 0.421 56.326 55.803 0.170 0.000 0.898 82 Q CB 0.755 29.555 28.738 0.103 0.000 1.196 82 Q HN 1.107 nan 8.270 nan 0.000 0.402 83 T N -0.221 114.451 114.554 0.197 0.000 2.865 83 T HA 0.252 4.592 4.350 -0.016 0.000 0.294 83 T C 0.024 174.826 174.700 0.170 0.000 1.119 83 T CA -0.410 61.778 62.100 0.147 0.000 1.007 83 T CB 1.096 70.024 68.868 0.099 0.000 1.225 83 T HN 0.675 nan 8.240 nan 0.000 0.515 84 D N -0.343 120.135 120.400 0.131 0.000 2.336 84 D HA 0.218 4.848 4.640 -0.016 0.000 0.229 84 D C 1.053 177.453 176.300 0.166 0.000 1.061 84 D CA -0.228 53.858 54.000 0.144 0.000 0.875 84 D CB -0.593 40.252 40.800 0.075 0.000 0.904 84 D HN 0.788 nan 8.370 nan 0.000 0.525 85 G N -1.083 107.846 108.800 0.215 0.000 2.588 85 G HA2 0.591 4.542 3.960 -0.016 0.000 0.281 85 G HA3 0.591 4.542 3.960 -0.016 0.000 0.281 85 G C 0.114 175.251 174.900 0.394 0.000 1.236 85 G CA -0.204 45.066 45.100 0.283 0.000 0.969 85 G HN 0.533 nan 8.290 nan 0.000 0.504 86 G N -1.663 107.296 108.800 0.265 0.000 2.340 86 G HA2 0.415 4.365 3.960 -0.016 0.000 0.298 86 G HA3 0.415 4.365 3.960 -0.016 0.000 0.298 86 G C -1.704 172.811 174.900 -0.642 0.000 1.498 86 G CA -0.610 44.425 45.100 -0.109 0.000 0.847 86 G HN 0.882 nan 8.290 nan 0.000 0.594 87 I N 0.743 120.732 120.570 -0.969 0.000 2.530 87 I HA 0.793 4.954 4.170 -0.016 0.000 0.297 87 I C -0.089 175.474 176.117 -0.923 0.000 1.011 87 I CA -0.849 59.836 61.300 -1.025 0.000 1.107 87 I CB 2.058 39.348 38.000 -1.183 0.000 1.285 87 I HN 0.862 nan 8.210 nan 0.000 0.436 88 S N 6.169 121.283 115.700 -0.976 0.000 2.575 88 S HA 0.582 5.043 4.470 -0.016 0.000 0.278 88 S C -1.220 172.599 174.600 -1.302 0.000 1.139 88 S CA -0.635 56.948 58.200 -1.029 0.000 0.954 88 S CB 1.031 63.653 63.200 -0.963 0.000 1.054 88 S HN 0.422 nan 8.310 nan 0.000 0.483 89 F N 2.220 121.591 119.950 -0.965 0.000 2.415 89 F HA 0.624 5.145 4.527 -0.011 0.000 0.348 89 F C -0.276 175.130 175.800 -0.658 0.000 1.119 89 F CA -0.623 56.883 58.000 -0.823 0.000 1.069 89 F CB 0.937 39.489 39.000 -0.747 0.000 1.124 89 F HN 0.587 nan 8.300 nan 0.000 0.472 90 W N 3.739 124.967 121.300 -0.119 0.000 2.639 90 W HA 0.614 5.265 4.660 -0.016 0.000 0.347 90 W C -1.098 175.601 176.519 0.299 0.000 1.067 90 W CA -0.913 56.461 57.345 0.048 0.000 1.218 90 W CB 1.422 30.879 29.460 -0.005 0.000 1.393 90 W HN 0.295 nan 8.180 nan 0.000 0.557 91 F N 3.786 123.990 119.950 0.423 0.000 3.361 91 F HA 0.471 4.990 4.527 -0.013 0.000 0.390 91 F C -1.324 174.736 175.800 0.433 0.000 1.251 91 F CA -0.971 57.216 58.000 0.310 0.000 1.260 91 F CB 0.406 39.444 39.000 0.063 0.000 1.847 91 F HN 0.167 nan 8.300 nan 0.000 0.673 92 V N 1.872 121.902 119.914 0.193 0.000 2.851 92 V HA 0.540 4.650 4.120 -0.016 0.000 0.307 92 V C -0.885 175.118 176.094 -0.152 0.000 1.129 92 V CA -0.949 61.471 62.300 0.199 0.000 0.932 92 V CB 1.672 33.718 31.823 0.372 0.000 1.024 92 V HN 0.569 nan 8.190 nan 0.000 0.426 93 Q N 2.672 122.268 119.800 -0.341 0.000 2.332 93 Q HA 0.531 4.861 4.340 -0.016 0.000 0.263 93 Q C -0.842 175.004 176.000 -0.256 0.000 0.979 93 Q CA 0.316 55.826 55.803 -0.488 0.000 0.885 93 Q CB 0.931 29.378 28.738 -0.485 0.000 1.218 93 Q HN 0.853 nan 8.270 nan 0.000 0.405 94 D N -0.614 119.633 120.400 -0.254 0.000 2.742 94 D HA 0.061 4.692 4.640 -0.016 0.000 0.262 94 D C -0.464 175.726 176.300 -0.183 0.000 1.240 94 D CA -0.346 53.534 54.000 -0.199 0.000 0.752 94 D CB 1.670 42.339 40.800 -0.218 0.000 1.290 94 D HN 0.351 nan 8.370 nan 0.000 0.420 95 S N 0.433 116.040 115.700 -0.155 0.000 2.527 95 S HA 0.128 4.589 4.470 -0.016 0.000 0.222 95 S C 0.597 175.117 174.600 -0.132 0.000 0.985 95 S CA 0.128 58.250 58.200 -0.129 0.000 0.921 95 S CB -0.247 62.889 63.200 -0.107 0.000 0.772 95 S HN 0.491 nan 8.310 nan 0.000 0.529 96 N N -0.213 118.386 118.700 -0.169 0.000 3.185 96 N HA 0.230 4.961 4.740 -0.016 0.000 0.238 96 N C -1.214 174.125 175.510 -0.284 0.000 1.451 96 N CA -0.888 52.050 53.050 -0.187 0.000 0.888 96 N CB 0.469 38.857 38.487 -0.164 0.000 1.413 96 N HN -0.038 nan 8.380 nan 0.000 0.511 97 I N 1.108 121.479 120.570 -0.331 0.000 3.114 97 I HA -0.125 4.036 4.170 -0.016 0.000 0.320 97 I C -1.872 173.834 176.117 -0.684 0.000 1.230 97 I CA -0.124 60.812 61.300 -0.606 0.000 1.440 97 I CB -0.362 37.322 38.000 -0.527 0.000 1.334 97 I HN 0.290 nan 8.210 nan 0.000 0.532 98 P HA -0.047 nan 4.420 nan 0.000 0.264 98 P C 0.004 177.000 177.300 -0.507 0.000 1.179 98 P CA 0.321 63.031 63.100 -0.650 0.000 0.763 98 P CB 0.451 31.692 31.700 -0.766 0.000 0.806 99 R N 1.321 121.630 120.500 -0.318 0.000 2.156 99 R HA 0.074 4.404 4.340 -0.016 0.000 0.207 99 R C 0.801 176.992 176.300 -0.182 0.000 1.040 99 R CA 0.226 56.189 56.100 -0.228 0.000 1.013 99 R CB -0.143 30.058 30.300 -0.164 0.000 0.931 99 R HN 0.507 nan 8.270 nan 0.000 0.465 100 D N 1.781 122.077 120.400 -0.173 0.000 2.350 100 D HA 0.019 4.650 4.640 -0.016 0.000 0.249 100 D C 0.049 176.279 176.300 -0.116 0.000 1.119 100 D CA 0.265 54.195 54.000 -0.117 0.000 0.886 100 D CB 0.989 41.739 40.800 -0.083 0.000 1.195 100 D HN 0.010 nan 8.370 nan 0.000 0.437 101 K N 2.811 123.171 120.400 -0.067 0.000 2.469 101 K HA 0.055 4.365 4.320 -0.016 0.000 0.204 101 K C 1.228 177.823 176.600 -0.008 0.000 1.047 101 K CA -0.074 56.190 56.287 -0.038 0.000 1.072 101 K CB 0.764 33.249 32.500 -0.025 0.000 0.863 101 K HN 0.483 nan 8.250 nan 0.000 0.530 102 Q N 0.400 120.198 119.800 -0.004 0.000 2.364 102 Q HA -0.047 4.284 4.340 -0.016 0.000 0.209 102 Q C 0.080 176.092 176.000 0.021 0.000 0.977 102 Q CA 0.737 56.542 55.803 0.004 0.000 0.885 102 Q CB 0.080 28.824 28.738 0.010 0.000 0.941 102 Q HN 0.039 nan 8.270 nan 0.000 0.464 103 L N -0.245 121.034 121.223 0.094 0.000 2.366 103 L HA 0.183 4.513 4.340 -0.016 0.000 0.266 103 L C -1.182 175.904 176.870 0.360 0.000 1.010 103 L CA -0.551 54.414 54.840 0.208 0.000 0.879 103 L CB 0.250 42.538 42.059 0.383 0.000 1.228 103 L HN 0.152 nan 8.230 nan 0.000 0.439 104 Y N 3.687 124.054 120.300 0.111 0.000 3.305 104 Y HA -0.320 4.221 4.550 -0.015 0.000 0.212 104 Y C 1.331 177.285 175.900 0.089 0.000 1.248 104 Y CA 0.922 59.063 58.100 0.068 0.000 1.359 104 Y CB -1.912 36.552 38.460 0.007 0.000 1.407 104 Y HN 0.920 nan 8.280 nan 0.000 0.572 105 N N -1.414 117.360 118.700 0.122 0.000 2.741 105 N HA -0.163 4.568 4.740 -0.016 0.000 0.250 105 N C 0.127 175.699 175.510 0.104 0.000 1.115 105 N CA 1.427 54.531 53.050 0.090 0.000 0.724 105 N CB -0.863 37.669 38.487 0.075 0.000 1.090 105 N HN 0.945 nan 8.380 nan 0.000 0.558 106 G N -1.358 107.507 108.800 0.108 0.000 2.818 106 G HA2 0.670 4.620 3.960 -0.016 0.000 0.286 106 G HA3 0.670 4.620 3.960 -0.016 0.000 0.286 106 G C -3.170 171.562 174.900 -0.279 0.000 1.364 106 G CA -1.070 43.908 45.100 -0.204 0.000 0.938 106 G HN 0.083 nan 8.290 nan 0.000 0.490 107 P HA 0.079 nan 4.420 nan 0.000 0.270 107 P C 0.898 178.270 177.300 0.119 0.000 1.242 107 P CA -0.026 62.945 63.100 -0.215 0.000 0.768 107 P CB 1.738 33.288 31.700 -0.250 0.000 0.820 108 V N 3.601 123.620 119.914 0.175 0.000 2.548 108 V HA -0.128 3.983 4.120 -0.016 0.000 0.249 108 V C 1.478 177.732 176.094 0.266 0.000 1.055 108 V CA 1.726 64.194 62.300 0.280 0.000 1.065 108 V CB -0.765 31.146 31.823 0.147 0.000 0.681 108 V HN 0.614 nan 8.190 nan 0.000 0.462 109 N N 0.755 119.543 118.700 0.147 0.000 2.994 109 N HA 0.052 4.782 4.740 -0.016 0.000 0.306 109 N C -0.360 175.194 175.510 0.073 0.000 1.348 109 N CA -0.547 52.537 53.050 0.057 0.000 1.109 109 N CB -0.565 37.926 38.487 0.007 0.000 1.415 109 N HN 0.652 nan 8.380 nan 0.000 0.529 110 Y N -1.458 118.896 120.300 0.090 0.000 2.307 110 Y HA 0.541 5.082 4.550 -0.015 0.000 0.324 110 Y C -0.221 175.752 175.900 0.121 0.000 1.238 110 Y CA -1.299 56.870 58.100 0.115 0.000 1.280 110 Y CB 0.851 39.482 38.460 0.285 0.000 1.248 110 Y HN -0.061 nan 8.280 nan 0.000 0.508 111 D N 1.697 122.213 120.400 0.194 0.000 2.485 111 D HA 0.498 5.129 4.640 -0.016 0.000 0.256 111 D C 0.154 176.623 176.300 0.281 0.000 1.141 111 D CA 0.483 54.554 54.000 0.118 0.000 0.942 111 D CB 0.356 41.166 40.800 0.016 0.000 1.003 111 D HN 1.049 nan 8.370 nan 0.000 0.507 112 G N 1.511 110.590 108.800 0.465 0.000 2.530 112 G HA2 0.159 4.109 3.960 -0.016 0.000 0.081 112 G HA3 0.159 4.109 3.960 -0.016 0.000 0.081 112 G C -1.763 173.603 174.900 0.778 0.000 1.062 112 G CA -0.475 45.017 45.100 0.653 0.000 1.108 112 G HN 0.385 nan 8.290 nan 0.000 0.466 113 L N 1.006 122.700 121.223 0.786 0.000 2.341 113 L HA 0.832 5.163 4.340 -0.016 0.000 0.278 113 L C -0.243 176.827 176.870 0.333 0.000 1.005 113 L CA -0.528 54.700 54.840 0.647 0.000 0.818 113 L CB 1.939 44.463 42.059 0.775 0.000 1.259 113 L HN 0.790 nan 8.230 nan 0.000 0.418 114 Q N 5.221 125.070 119.800 0.082 0.000 2.325 114 Q HA 0.528 4.858 4.340 -0.016 0.000 0.270 114 Q C -1.945 173.902 176.000 -0.255 0.000 1.020 114 Q CA -0.652 54.881 55.803 -0.449 0.000 0.785 114 Q CB 1.496 29.705 28.738 -0.881 0.000 1.259 114 Q HN 0.818 nan 8.270 nan 0.000 0.452 115 L N 5.213 126.254 121.223 -0.303 0.000 2.264 115 L HA 0.363 4.693 4.340 -0.016 0.000 0.287 115 L C -0.636 176.028 176.870 -0.344 0.000 1.039 115 L CA -0.806 53.918 54.840 -0.193 0.000 0.829 115 L CB 1.008 43.021 42.059 -0.077 0.000 1.211 115 L HN 0.538 nan 8.230 nan 0.000 0.427 116 L N 5.236 126.232 121.223 -0.378 0.000 2.260 116 L HA 0.411 4.741 4.340 -0.016 0.000 0.289 116 L C -0.372 176.288 176.870 -0.350 0.000 1.057 116 L CA -0.010 54.531 54.840 -0.499 0.000 0.811 116 L CB 1.456 43.167 42.059 -0.581 0.000 1.184 116 L HN 0.231 nan 8.230 nan 0.000 0.429 117 V N 6.715 126.387 119.914 -0.403 0.000 2.318 117 V HA 0.487 4.598 4.120 -0.016 0.000 0.271 117 V C -0.183 175.642 176.094 -0.449 0.000 1.030 117 V CA -0.309 61.764 62.300 -0.378 0.000 0.844 117 V CB 0.645 32.224 31.823 -0.407 0.000 1.015 117 V HN 0.950 nan 8.190 nan 0.000 0.460 118 D N 4.191 124.461 120.400 -0.217 0.000 2.825 118 D HA 0.264 4.895 4.640 -0.016 0.000 0.327 118 D C -0.412 176.059 176.300 0.285 0.000 1.277 118 D CA -0.568 53.456 54.000 0.040 0.000 0.950 118 D CB 1.829 42.680 40.800 0.085 0.000 1.438 118 D HN 0.383 nan 8.370 nan 0.000 0.526 119 N N -1.057 117.854 118.700 0.353 0.000 2.307 119 N HA 0.076 4.806 4.740 -0.016 0.000 0.248 119 N C -0.237 175.347 175.510 0.122 0.000 1.322 119 N CA -0.327 52.872 53.050 0.249 0.000 0.861 119 N CB -0.327 38.330 38.487 0.283 0.000 1.303 119 N HN 0.195 nan 8.380 nan 0.000 0.498 120 N N 0.113 118.888 118.700 0.126 0.000 2.398 120 N HA 0.184 4.914 4.740 -0.016 0.000 0.188 120 N C 0.624 175.984 175.510 -0.250 0.000 1.122 120 N CA 0.313 53.396 53.050 0.055 0.000 0.866 120 N CB 0.160 38.773 38.487 0.211 0.000 0.970 120 N HN 0.459 nan 8.380 nan 0.000 0.462 121 G N 0.177 108.617 108.800 -0.600 0.000 2.621 121 G HA2 0.152 4.102 3.960 -0.016 0.000 0.271 121 G HA3 0.152 4.102 3.960 -0.016 0.000 0.271 121 G C -1.273 173.347 174.900 -0.465 0.000 1.236 121 G CA -0.729 43.662 45.100 -1.182 0.000 0.958 121 G HN 0.077 nan 8.290 nan 0.000 0.512 122 P HA -0.053 nan 4.420 nan 0.000 0.221 122 P C 1.261 178.505 177.300 -0.094 0.000 1.145 122 P CA 0.979 63.991 63.100 -0.146 0.000 0.795 122 P CB 0.159 31.806 31.700 -0.087 0.000 0.775 123 L N -2.278 118.887 121.223 -0.097 0.000 2.640 123 L HA 0.322 4.653 4.340 -0.016 0.000 0.230 123 L C 1.501 178.358 176.870 -0.020 0.000 1.123 123 L CA 0.215 55.032 54.840 -0.040 0.000 0.900 123 L CB -0.676 41.373 42.059 -0.017 0.000 1.146 123 L HN 0.072 nan 8.230 nan 0.000 0.484 124 G N 0.963 109.741 108.800 -0.036 0.000 2.539 124 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.256 124 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.256 124 G C -2.478 172.463 174.900 0.069 0.000 1.233 124 G CA -0.825 44.281 45.100 0.010 0.000 0.936 124 G HN 0.119 nan 8.290 nan 0.000 0.571 125 P HA 0.310 nan 4.420 nan 0.000 0.256 125 P C 0.247 177.669 177.300 0.204 0.000 1.173 125 P CA 1.565 64.813 63.100 0.246 0.000 0.768 125 P CB 0.267 32.068 31.700 0.169 0.000 0.758 126 T N 0.937 115.614 114.554 0.205 0.000 2.853 126 T HA 0.513 4.854 4.350 -0.016 0.000 0.311 126 T C -1.070 173.669 174.700 0.064 0.000 1.307 126 T CA -0.946 61.224 62.100 0.117 0.000 1.019 126 T CB 1.041 69.955 68.868 0.076 0.000 1.264 126 T HN 0.203 nan 8.240 nan 0.000 0.497 127 L N 1.644 122.898 121.223 0.051 0.000 2.276 127 L HA 0.610 4.940 4.340 -0.016 0.000 0.286 127 L C -0.317 176.579 176.870 0.043 0.000 1.024 127 L CA -0.790 54.056 54.840 0.010 0.000 0.826 127 L CB 0.585 42.648 42.059 0.005 0.000 1.211 127 L HN 0.632 nan 8.230 nan 0.000 0.422 128 R N 3.276 123.760 120.500 -0.027 0.000 2.407 128 R HA 0.516 4.846 4.340 -0.016 0.000 0.303 128 R C -0.025 176.184 176.300 -0.152 0.000 0.981 128 R CA -0.643 55.405 56.100 -0.088 0.000 0.905 128 R CB 1.720 31.975 30.300 -0.076 0.000 1.099 128 R HN 0.731 nan 8.270 nan 0.000 0.459 129 G N 2.508 111.061 108.800 -0.412 0.000 2.320 129 G HA2 0.236 4.186 3.960 -0.016 0.000 0.300 129 G HA3 0.236 4.186 3.960 -0.016 0.000 0.300 129 G C -0.591 174.053 174.900 -0.426 0.000 1.126 129 G CA -0.445 44.299 45.100 -0.592 0.000 0.896 129 G HN 0.329 nan 8.290 nan 0.000 0.436 130 Q N 1.588 121.474 119.800 0.143 0.000 2.345 130 Q HA 0.604 4.935 4.340 -0.016 0.000 0.268 130 Q C -0.609 175.748 176.000 0.594 0.000 1.054 130 Q CA -0.650 55.374 55.803 0.368 0.000 0.835 130 Q CB 2.836 31.707 28.738 0.222 0.000 1.339 130 Q HN 0.445 nan 8.270 nan 0.000 0.447 131 L N 1.293 122.796 121.223 0.466 0.000 2.333 131 L HA 0.623 4.953 4.340 -0.016 0.000 0.263 131 L C -0.632 176.296 176.870 0.097 0.000 1.014 131 L CA -0.746 54.272 54.840 0.296 0.000 0.820 131 L CB 2.236 44.295 42.059 0.001 0.000 1.352 131 L HN 0.635 nan 8.230 nan 0.000 0.421 132 N N -1.249 117.414 118.700 -0.061 0.000 2.636 132 N HA 0.202 4.933 4.740 -0.016 0.000 0.261 132 N C -1.028 174.386 175.510 -0.161 0.000 1.195 132 N CA -0.474 52.401 53.050 -0.292 0.000 0.902 132 N CB 1.534 39.494 38.487 -0.879 0.000 1.627 132 N HN 0.617 nan 8.380 nan 0.000 0.491 133 D N 0.896 121.223 120.400 -0.122 0.000 2.349 133 D HA 0.244 4.874 4.640 -0.016 0.000 0.214 133 D C 1.097 177.360 176.300 -0.062 0.000 1.063 133 D CA 0.493 54.458 54.000 -0.059 0.000 0.847 133 D CB 0.012 40.785 40.800 -0.044 0.000 0.933 133 D HN 0.849 nan 8.370 nan 0.000 0.513 134 G N 0.082 108.819 108.800 -0.104 0.000 2.157 134 G HA2 -0.356 3.595 3.960 -0.016 0.000 0.248 134 G HA3 -0.356 3.595 3.960 -0.016 0.000 0.248 134 G C 0.944 175.806 174.900 -0.063 0.000 0.979 134 G CA 0.430 45.483 45.100 -0.079 0.000 0.650 134 G HN 0.420 nan 8.290 nan 0.000 0.529 135 Q N -0.588 119.174 119.800 -0.063 0.000 2.259 135 Q HA 0.165 4.495 4.340 -0.016 0.000 0.201 135 Q C 0.820 176.795 176.000 -0.042 0.000 0.938 135 Q CA 0.797 56.572 55.803 -0.046 0.000 0.872 135 Q CB 0.373 29.087 28.738 -0.039 0.000 0.971 135 Q HN 0.500 nan 8.270 nan 0.000 0.494 136 K N 1.443 121.814 120.400 -0.049 0.000 2.324 136 K HA 0.362 4.672 4.320 -0.016 0.000 0.253 136 K C -2.666 173.911 176.600 -0.037 0.000 0.932 136 K CA -2.219 54.047 56.287 -0.036 0.000 0.799 136 K CB 1.730 34.213 32.500 -0.029 0.000 1.154 136 K HN -0.139 nan 8.250 nan 0.000 0.425 137 P HA -0.087 nan 4.420 nan 0.000 0.262 137 P C 0.078 177.385 177.300 0.013 0.000 1.182 137 P CA -0.288 62.818 63.100 0.010 0.000 0.761 137 P CB 0.254 31.965 31.700 0.018 0.000 0.795 138 V N -0.037 119.899 119.914 0.037 0.000 3.287 138 V HA 0.117 4.227 4.120 -0.016 0.000 0.306 138 V C 0.390 176.516 176.094 0.054 0.000 1.103 138 V CA -0.279 62.051 62.300 0.049 0.000 1.159 138 V CB 0.073 31.969 31.823 0.122 0.000 1.036 138 V HN 0.414 nan 8.190 nan 0.000 0.487 139 D N 1.225 121.650 120.400 0.041 0.000 2.428 139 D HA 0.297 4.928 4.640 -0.016 0.000 0.221 139 D C 0.843 177.160 176.300 0.029 0.000 1.123 139 D CA -0.262 53.756 54.000 0.030 0.000 0.869 139 D CB 1.175 41.988 40.800 0.022 0.000 1.032 139 D HN 0.630 nan 8.370 nan 0.000 0.506 140 K N 1.045 121.462 120.400 0.029 0.000 2.360 140 K HA -0.107 4.203 4.320 -0.016 0.000 0.201 140 K C 1.870 178.465 176.600 -0.008 0.000 1.046 140 K CA 1.421 57.717 56.287 0.014 0.000 0.945 140 K CB 0.075 32.584 32.500 0.015 0.000 0.750 140 K HN 0.549 nan 8.250 nan 0.000 0.464 141 T N -1.157 113.405 114.554 0.012 0.000 2.904 141 T HA -0.042 4.299 4.350 -0.016 0.000 0.267 141 T C 1.546 176.265 174.700 0.032 0.000 1.059 141 T CA 0.735 62.853 62.100 0.030 0.000 1.137 141 T CB 0.058 68.949 68.868 0.038 0.000 0.879 141 T HN 0.067 nan 8.240 nan 0.000 0.467 142 K N 0.040 120.449 120.400 0.015 0.000 2.374 142 K HA 0.305 4.615 4.320 -0.016 0.000 0.196 142 K C 1.589 178.184 176.600 -0.009 0.000 1.023 142 K CA -0.164 56.138 56.287 0.025 0.000 1.103 142 K CB -0.055 32.462 32.500 0.029 0.000 0.848 142 K HN 0.227 nan 8.250 nan 0.000 0.528 143 I N 0.849 121.355 120.570 -0.106 0.000 2.248 143 I HA -0.325 3.835 4.170 -0.016 0.000 0.248 143 I C 1.422 177.424 176.117 -0.192 0.000 1.107 143 I CA 1.843 63.024 61.300 -0.197 0.000 1.373 143 I CB -0.071 37.716 38.000 -0.354 0.000 1.055 143 I HN 0.126 nan 8.210 nan 0.000 0.418 144 Y N 0.043 120.371 120.300 0.046 0.000 2.365 144 Y HA -0.052 4.488 4.550 -0.017 0.000 0.293 144 Y C 2.271 178.180 175.900 0.015 0.000 1.119 144 Y CA 0.852 58.967 58.100 0.024 0.000 1.203 144 Y CB -0.775 37.705 38.460 0.032 0.000 1.026 144 Y HN 0.183 nan 8.280 nan 0.000 0.549 145 D N -0.260 120.232 120.400 0.153 0.000 2.224 145 D HA -0.117 4.514 4.640 -0.016 0.000 0.205 145 D C 1.482 177.819 176.300 0.061 0.000 0.965 145 D CA 1.066 55.121 54.000 0.091 0.000 0.852 145 D CB -0.215 40.630 40.800 0.075 0.000 0.947 145 D HN 0.464 nan 8.370 nan 0.000 0.494 146 Q N 0.126 119.957 119.800 0.051 0.000 2.360 146 Q HA 0.121 4.451 4.340 -0.016 0.000 0.202 146 Q C 0.125 176.160 176.000 0.058 0.000 0.915 146 Q CA -0.021 55.814 55.803 0.052 0.000 0.943 146 Q CB 0.448 29.216 28.738 0.051 0.000 1.064 146 Q HN -0.014 nan 8.270 nan 0.000 0.511 147 S N 1.811 117.523 115.700 0.019 0.000 2.546 147 S HA -0.054 4.406 4.470 -0.016 0.000 0.290 147 S C 0.841 175.395 174.600 -0.076 0.000 1.262 147 S CA -0.197 57.964 58.200 -0.064 0.000 1.083 147 S CB 0.002 63.135 63.200 -0.112 0.000 0.859 147 S HN 0.398 nan 8.310 nan 0.000 0.495 148 F N 1.851 121.737 119.950 -0.107 0.000 2.293 148 F HA 0.437 4.954 4.527 -0.017 0.000 0.300 148 F C 0.665 176.312 175.800 -0.255 0.000 1.086 148 F CA 0.330 58.244 58.000 -0.143 0.000 1.375 148 F CB -0.111 38.818 39.000 -0.120 0.000 1.045 148 F HN 0.572 nan 8.300 nan 0.000 0.516 149 A N -0.168 122.047 122.820 -1.008 0.000 2.608 149 A HA 0.678 4.989 4.320 -0.016 0.000 0.292 149 A C -0.814 176.226 177.584 -0.908 0.000 1.066 149 A CA -0.083 51.350 52.037 -1.005 0.000 0.676 149 A CB 0.764 18.873 19.000 -1.485 0.000 1.277 149 A HN 0.838 nan 8.150 nan 0.000 0.413 150 S N -0.738 114.727 115.700 -0.392 0.000 2.579 150 S HA 0.593 5.053 4.470 -0.016 0.000 0.290 150 S C -0.669 173.995 174.600 0.107 0.000 1.123 150 S CA -0.155 58.015 58.200 -0.050 0.000 0.894 150 S CB 0.444 63.594 63.200 -0.083 0.000 1.095 150 S HN 2.477 nan 8.310 nan 0.000 0.450 151 c N 3.452 122.145 118.600 0.155 0.000 2.561 151 c HA 0.820 5.381 4.570 -0.016 0.000 0.319 151 c C 0.210 174.346 174.090 0.077 0.000 1.198 151 c CA -1.159 55.231 56.329 0.101 0.000 1.665 151 c CB -0.199 42.369 42.510 0.096 0.000 2.258 151 c HN 1.031 nan 8.230 nan 0.000 0.493 152 L N 2.681 123.942 121.223 0.062 0.000 2.506 152 L HA 0.297 4.627 4.340 -0.016 0.000 0.281 152 L C 0.334 177.254 176.870 0.083 0.000 1.228 152 L CA 0.757 55.637 54.840 0.067 0.000 0.850 152 L CB 0.341 42.429 42.059 0.049 0.000 1.110 152 L HN 0.881 nan 8.230 nan 0.000 0.496 153 M N 2.300 121.971 119.600 0.118 0.000 2.387 153 M HA 0.298 4.768 4.480 -0.016 0.000 0.215 153 M C -0.477 175.964 176.300 0.235 0.000 0.973 153 M CA -0.323 55.069 55.300 0.152 0.000 0.924 153 M CB 1.260 33.953 32.600 0.156 0.000 2.471 153 M HN 0.627 nan 8.290 nan 0.000 0.445 154 G N 3.385 112.280 108.800 0.158 0.000 2.441 154 G HA2 0.308 4.258 3.960 -0.016 0.000 0.243 154 G HA3 0.308 4.258 3.960 -0.016 0.000 0.243 154 G C -0.593 174.444 174.900 0.227 0.000 1.281 154 G CA 0.342 45.515 45.100 0.121 0.000 0.854 154 G HN 0.997 nan 8.290 nan 0.000 0.560 155 Y N -1.833 118.523 120.300 0.094 0.000 2.463 155 Y HA 0.376 4.915 4.550 -0.018 0.000 0.288 155 Y C 0.781 176.738 175.900 0.094 0.000 1.041 155 Y CA -0.587 57.582 58.100 0.115 0.000 1.054 155 Y CB 0.101 38.721 38.460 0.266 0.000 1.380 155 Y HN 0.428 nan 8.280 nan 0.000 0.581 156 Q N 2.130 121.666 119.800 -0.440 0.000 2.354 156 Q HA 0.202 4.532 4.340 -0.016 0.000 0.244 156 Q C -0.630 175.287 176.000 -0.138 0.000 0.969 156 Q CA 0.324 55.962 55.803 -0.275 0.000 0.885 156 Q CB 0.516 29.029 28.738 -0.375 0.000 1.241 156 Q HN 0.308 nan 8.270 nan 0.000 0.461 157 D N 0.616 120.961 120.400 -0.091 0.000 2.737 157 D HA -0.140 4.491 4.640 -0.016 0.000 0.243 157 D C -1.551 174.718 176.300 -0.051 0.000 1.109 157 D CA 0.924 54.880 54.000 -0.074 0.000 0.702 157 D CB -0.872 39.873 40.800 -0.093 0.000 1.068 157 D HN 0.301 nan 8.370 nan 0.000 0.432 158 S N -1.106 114.573 115.700 -0.034 0.000 2.543 158 S HA 0.517 4.977 4.470 -0.016 0.000 0.271 158 S C 0.596 175.183 174.600 -0.021 0.000 1.148 158 S CA -0.137 58.044 58.200 -0.031 0.000 0.914 158 S CB 1.991 65.170 63.200 -0.034 0.000 1.096 158 S HN -0.024 nan 8.310 nan 0.000 0.471 159 S N 1.986 117.670 115.700 -0.027 0.000 2.486 159 S HA 0.204 4.664 4.470 -0.016 0.000 0.220 159 S C 0.341 174.904 174.600 -0.062 0.000 1.011 159 S CA 0.111 58.297 58.200 -0.023 0.000 0.921 159 S CB 0.174 63.362 63.200 -0.019 0.000 0.785 159 S HN 0.604 nan 8.310 nan 0.000 0.517 160 V N 5.261 125.131 119.914 -0.074 0.000 2.529 160 V HA 0.182 4.292 4.120 -0.016 0.000 0.292 160 V C -1.799 174.219 176.094 -0.126 0.000 1.028 160 V CA -1.179 61.057 62.300 -0.106 0.000 1.074 160 V CB 0.253 32.026 31.823 -0.082 0.000 0.958 160 V HN 0.325 nan 8.190 nan 0.000 0.481 161 P HA 0.446 nan 4.420 nan 0.000 0.282 161 P C -0.905 176.288 177.300 -0.179 0.000 1.287 161 P CA -0.587 62.397 63.100 -0.193 0.000 0.792 161 P CB 1.037 32.575 31.700 -0.269 0.000 1.163 162 S N -1.370 114.182 115.700 -0.247 0.000 2.536 162 S HA 0.567 5.027 4.470 -0.016 0.000 0.287 162 S C -0.624 173.977 174.600 0.002 0.000 1.101 162 S CA -0.613 57.490 58.200 -0.162 0.000 0.950 162 S CB 1.249 64.314 63.200 -0.225 0.000 1.056 162 S HN 0.354 nan 8.310 nan 0.000 0.481 163 T N 2.408 117.005 114.554 0.071 0.000 2.779 163 T HA 0.517 4.857 4.350 -0.016 0.000 0.280 163 T C -0.214 174.553 174.700 0.113 0.000 0.987 163 T CA -0.370 61.809 62.100 0.132 0.000 0.966 163 T CB 0.255 69.166 68.868 0.073 0.000 0.933 163 T HN 0.488 nan 8.240 nan 0.000 0.442 164 I N 3.382 124.019 120.570 0.111 0.000 2.331 164 I HA 0.437 4.597 4.170 -0.016 0.000 0.292 164 I C 0.542 176.651 176.117 -0.014 0.000 0.998 164 I CA -0.664 60.621 61.300 -0.026 0.000 1.267 164 I CB 1.081 38.940 38.000 -0.234 0.000 1.386 164 I HN 0.294 nan 8.210 nan 0.000 0.476 165 R N 6.732 127.206 120.500 -0.044 0.000 2.337 165 R HA 0.601 4.931 4.340 -0.016 0.000 0.319 165 R C -1.764 174.494 176.300 -0.069 0.000 0.954 165 R CA -0.462 55.618 56.100 -0.034 0.000 0.840 165 R CB 1.349 31.626 30.300 -0.037 0.000 1.164 165 R HN 0.461 nan 8.270 nan 0.000 0.472 166 V N 3.895 123.785 119.914 -0.039 0.000 2.435 166 V HA 0.455 4.565 4.120 -0.016 0.000 0.290 166 V C 0.021 176.042 176.094 -0.122 0.000 1.030 166 V CA -0.623 61.646 62.300 -0.051 0.000 0.881 166 V CB 1.639 33.487 31.823 0.041 0.000 0.983 166 V HN 0.936 nan 8.190 nan 0.000 0.445 167 T N 1.522 115.971 114.554 -0.175 0.000 2.893 167 T HA 0.666 5.007 4.350 -0.016 0.000 0.293 167 T C -1.263 173.264 174.700 -0.288 0.000 1.027 167 T CA -0.697 61.225 62.100 -0.297 0.000 0.988 167 T CB 1.848 70.594 68.868 -0.204 0.000 1.043 167 T HN 0.545 nan 8.240 nan 0.000 0.461 168 Y N 1.606 121.482 120.300 -0.708 0.000 2.326 168 Y HA 0.549 5.089 4.550 -0.018 0.000 0.329 168 Y C -1.500 174.203 175.900 -0.330 0.000 0.973 168 Y CA -1.375 56.449 58.100 -0.460 0.000 1.162 168 Y CB 1.652 39.789 38.460 -0.538 0.000 1.147 168 Y HN 0.779 nan 8.280 nan 0.000 0.456 169 D N 7.247 127.303 120.400 -0.574 0.000 2.461 169 D HA 0.115 4.745 4.640 -0.016 0.000 0.240 169 D C 0.720 176.710 176.300 -0.516 0.000 1.094 169 D CA -0.156 53.579 54.000 -0.442 0.000 0.868 169 D CB 1.302 41.952 40.800 -0.249 0.000 1.062 169 D HN 0.720 nan 8.370 nan 0.000 0.530 170 L N 3.388 124.320 121.223 -0.485 0.000 1.989 170 L HA -0.142 4.188 4.340 -0.016 0.000 0.211 170 L C 1.470 178.235 176.870 -0.175 0.000 1.071 170 L CA 1.846 56.492 54.840 -0.324 0.000 0.749 170 L CB -0.292 41.680 42.059 -0.144 0.000 0.890 170 L HN 0.430 nan 8.230 nan 0.000 0.431 171 E N -0.338 119.785 120.200 -0.129 0.000 2.267 171 E HA -0.212 4.129 4.350 -0.016 0.000 0.197 171 E C 0.688 177.238 176.600 -0.083 0.000 0.998 171 E CA 0.893 57.244 56.400 -0.082 0.000 0.830 171 E CB -0.103 29.561 29.700 -0.060 0.000 0.751 171 E HN 0.316 nan 8.360 nan 0.000 0.491 172 D N 0.413 120.746 120.400 -0.112 0.000 3.060 172 D HA -0.003 4.628 4.640 -0.016 0.000 0.245 172 D C -0.786 175.466 176.300 -0.080 0.000 1.274 172 D CA -0.041 53.906 54.000 -0.089 0.000 0.864 172 D CB -0.483 40.262 40.800 -0.091 0.000 1.073 172 D HN -0.058 nan 8.370 nan 0.000 0.473 173 D N 1.727 122.086 120.400 -0.069 0.000 2.723 173 D HA -0.237 4.394 4.640 -0.016 0.000 0.236 173 D C -0.510 175.762 176.300 -0.047 0.000 1.138 173 D CA 0.370 54.344 54.000 -0.045 0.000 0.676 173 D CB -1.038 39.747 40.800 -0.026 0.000 1.069 173 D HN 0.512 nan 8.370 nan 0.000 0.430 174 N N -1.375 117.266 118.700 -0.098 0.000 2.738 174 N HA -0.245 4.485 4.740 -0.016 0.000 0.249 174 N C -0.044 175.451 175.510 -0.026 0.000 1.047 174 N CA 0.371 53.364 53.050 -0.095 0.000 0.707 174 N CB -0.948 37.574 38.487 0.059 0.000 0.937 174 N HN 0.375 nan 8.380 nan 0.000 0.545 175 L N 1.142 122.306 121.223 -0.097 0.000 2.369 175 L HA 0.333 4.664 4.340 -0.016 0.000 0.279 175 L C -0.128 176.775 176.870 0.055 0.000 1.108 175 L CA -0.180 54.652 54.840 -0.014 0.000 0.852 175 L CB 0.636 42.665 42.059 -0.049 0.000 1.169 175 L HN 0.245 nan 8.230 nan 0.000 0.452 176 L N 6.181 127.506 121.223 0.171 0.000 2.276 176 L HA 0.483 4.813 4.340 -0.016 0.000 0.286 176 L C -0.650 176.316 176.870 0.160 0.000 1.024 176 L CA -0.096 54.883 54.840 0.231 0.000 0.826 176 L CB 0.772 43.022 42.059 0.318 0.000 1.211 176 L HN 0.658 nan 8.230 nan 0.000 0.422 177 K N 4.280 124.706 120.400 0.044 0.000 2.450 177 K HA 0.644 4.954 4.320 -0.016 0.000 0.257 177 K C -1.683 174.830 176.600 -0.146 0.000 0.953 177 K CA -0.626 55.637 56.287 -0.040 0.000 0.844 177 K CB 1.450 33.916 32.500 -0.057 0.000 1.103 177 K HN 0.476 nan 8.250 nan 0.000 0.429 178 V N 4.736 124.440 119.914 -0.350 0.000 2.370 178 V HA 0.325 4.436 4.120 -0.016 0.000 0.283 178 V C -0.334 175.520 176.094 -0.401 0.000 1.023 178 V CA -0.678 61.346 62.300 -0.461 0.000 0.857 178 V CB 1.351 32.655 31.823 -0.865 0.000 0.985 178 V HN 0.804 nan 8.190 nan 0.000 0.443 179 Q N 2.671 122.329 119.800 -0.236 0.000 2.351 179 Q HA 0.754 5.085 4.340 -0.016 0.000 0.273 179 Q C -1.475 174.457 176.000 -0.114 0.000 1.077 179 Q CA -0.798 54.910 55.803 -0.157 0.000 0.843 179 Q CB 3.053 31.728 28.738 -0.104 0.000 1.367 179 Q HN 0.549 nan 8.270 nan 0.000 0.449 180 V N 2.792 122.663 119.914 -0.071 0.000 2.398 180 V HA 0.153 4.263 4.120 -0.016 0.000 0.282 180 V C -1.066 175.022 176.094 -0.010 0.000 1.014 180 V CA -0.533 61.754 62.300 -0.022 0.000 0.838 180 V CB 1.318 33.140 31.823 -0.002 0.000 1.018 180 V HN 0.885 nan 8.190 nan 0.000 0.432 181 D N 3.833 124.230 120.400 -0.005 0.000 2.716 181 D HA -0.170 4.460 4.640 -0.016 0.000 0.239 181 D C 0.580 176.868 176.300 -0.020 0.000 1.125 181 D CA 0.860 54.855 54.000 -0.010 0.000 0.681 181 D CB -0.864 39.930 40.800 -0.010 0.000 1.070 181 D HN 0.815 nan 8.370 nan 0.000 0.432 182 N N -0.839 117.845 118.700 -0.028 0.000 2.740 182 N HA -0.232 4.498 4.740 -0.016 0.000 0.248 182 N C -0.718 174.772 175.510 -0.034 0.000 1.062 182 N CA 1.218 54.247 53.050 -0.035 0.000 0.704 182 N CB -0.731 37.737 38.487 -0.033 0.000 0.968 182 N HN 0.557 nan 8.380 nan 0.000 0.547 183 K N -0.163 120.215 120.400 -0.037 0.000 2.604 183 K HA 0.402 4.713 4.320 -0.016 0.000 0.247 183 K C -0.193 176.379 176.600 -0.047 0.000 0.956 183 K CA -0.598 55.669 56.287 -0.032 0.000 0.896 183 K CB 2.177 34.665 32.500 -0.020 0.000 1.131 183 K HN -0.128 nan 8.250 nan 0.000 0.440 184 V N 2.545 122.431 119.914 -0.047 0.000 2.584 184 V HA -0.164 3.946 4.120 -0.016 0.000 0.303 184 V C 1.237 177.295 176.094 -0.060 0.000 1.035 184 V CA 0.223 62.484 62.300 -0.064 0.000 1.172 184 V CB 0.682 32.482 31.823 -0.038 0.000 0.896 184 V HN 1.074 nan 8.190 nan 0.000 0.486 185 c N 6.434 124.955 118.600 -0.132 0.000 2.558 185 c HA 0.481 5.042 4.570 -0.016 0.000 0.288 185 c C 0.300 174.389 174.090 -0.002 0.000 1.338 185 c CA 0.440 56.703 56.329 -0.109 0.000 1.760 185 c CB -0.963 41.410 42.510 -0.228 0.000 2.159 185 c HN 0.941 nan 8.230 nan 0.000 0.518 186 F N 0.631 120.573 119.950 -0.013 0.000 2.866 186 F HA 0.478 4.999 4.527 -0.009 0.000 0.327 186 F C -1.426 174.389 175.800 0.025 0.000 1.139 186 F CA -1.035 56.964 58.000 -0.002 0.000 0.920 186 F CB -0.164 38.821 39.000 -0.025 0.000 1.288 186 F HN 0.399 nan 8.300 nan 0.000 0.449 187 Q N 1.015 121.044 119.800 0.381 0.000 2.501 187 Q HA 0.850 5.180 4.340 -0.016 0.000 0.288 187 Q C -1.748 174.417 176.000 0.276 0.000 1.051 187 Q CA -0.926 55.059 55.803 0.305 0.000 0.788 187 Q CB 3.044 31.858 28.738 0.127 0.000 1.469 187 Q HN 1.117 nan 8.270 nan 0.000 0.416 188 T N -0.822 113.871 114.554 0.231 0.000 2.775 188 T HA 0.440 4.780 4.350 -0.016 0.000 0.320 188 T C -1.307 173.461 174.700 0.114 0.000 1.597 188 T CA -0.500 61.699 62.100 0.164 0.000 1.022 188 T CB 1.601 70.590 68.868 0.202 0.000 1.485 188 T HN 0.733 nan 8.240 nan 0.000 0.494 189 R N 0.786 121.325 120.500 0.065 0.000 2.600 189 R HA 0.318 4.648 4.340 -0.016 0.000 0.392 189 R C 1.058 177.365 176.300 0.012 0.000 1.032 189 R CA -0.182 55.944 56.100 0.043 0.000 1.139 189 R CB 0.479 30.795 30.300 0.028 0.000 1.400 189 R HN 0.359 nan 8.270 nan 0.000 0.566 190 K N 0.498 120.888 120.400 -0.016 0.000 2.387 190 K HA 0.172 4.482 4.320 -0.016 0.000 0.198 190 K C -0.171 176.344 176.600 -0.141 0.000 1.022 190 K CA 0.225 56.477 56.287 -0.058 0.000 1.128 190 K CB 1.108 33.579 32.500 -0.048 0.000 0.853 190 K HN -0.105 nan 8.250 nan 0.000 0.523 191 V N 2.036 121.844 119.914 -0.177 0.000 2.448 191 V HA 0.353 4.464 4.120 -0.016 0.000 0.295 191 V C -0.339 175.579 176.094 -0.294 0.000 1.025 191 V CA -0.936 61.156 62.300 -0.346 0.000 0.859 191 V CB 1.652 33.148 31.823 -0.545 0.000 0.988 191 V HN 0.130 nan 8.190 nan 0.000 0.431 192 R N 3.959 124.266 120.500 -0.323 0.000 2.476 192 R HA 0.501 4.831 4.340 -0.016 0.000 0.305 192 R C -1.717 174.439 176.300 -0.240 0.000 0.965 192 R CA -0.530 55.479 56.100 -0.151 0.000 0.867 192 R CB 2.086 32.397 30.300 0.019 0.000 1.176 192 R HN 0.508 nan 8.270 nan 0.000 0.447 193 F N 4.483 124.394 119.950 -0.064 0.000 2.375 193 F HA 0.275 4.792 4.527 -0.017 0.000 0.362 193 F C -1.396 174.544 175.800 0.234 0.000 1.129 193 F CA -2.543 55.495 58.000 0.064 0.000 1.154 193 F CB 0.638 39.565 39.000 -0.122 0.000 1.205 193 F HN 0.204 nan 8.300 nan 0.000 0.513 194 P HA 0.053 nan 4.420 nan 0.000 0.276 194 P C 0.062 177.579 177.300 0.363 0.000 1.230 194 P CA -0.188 63.099 63.100 0.311 0.000 0.776 194 P CB 1.071 32.894 31.700 0.204 0.000 0.888 195 S N 1.124 116.990 115.700 0.276 0.000 2.806 195 S HA 0.283 4.743 4.470 -0.016 0.000 0.334 195 S C 0.782 175.498 174.600 0.193 0.000 1.226 195 S CA 1.430 59.764 58.200 0.224 0.000 1.017 195 S CB -0.740 62.541 63.200 0.135 0.000 0.712 195 S HN 0.981 nan 8.310 nan 0.000 0.491 196 G N 2.491 111.400 108.800 0.182 0.000 2.350 196 G HA2 0.267 4.218 3.960 -0.016 0.000 0.276 196 G HA3 0.267 4.218 3.960 -0.016 0.000 0.276 196 G C -1.482 173.428 174.900 0.015 0.000 1.313 196 G CA -0.621 44.508 45.100 0.048 0.000 0.903 196 G HN 0.718 nan 8.290 nan 0.000 0.490 197 S N 0.298 115.893 115.700 -0.175 0.000 2.448 197 S HA 0.651 5.112 4.470 -0.016 0.000 0.320 197 S C -1.243 173.155 174.600 -0.337 0.000 1.071 197 S CA -0.271 57.830 58.200 -0.164 0.000 1.113 197 S CB 0.586 63.703 63.200 -0.140 0.000 0.972 197 S HN 0.427 nan 8.310 nan 0.000 0.465 198 Y N 2.048 122.205 120.300 -0.238 0.000 2.361 198 Y HA 0.524 5.066 4.550 -0.014 0.000 0.332 198 Y C 0.793 176.538 175.900 -0.258 0.000 1.101 198 Y CA -1.055 56.809 58.100 -0.394 0.000 1.137 198 Y CB 0.808 38.697 38.460 -0.952 0.000 1.207 198 Y HN 0.344 nan 8.280 nan 0.000 0.463 199 R N 3.234 123.687 120.500 -0.080 0.000 2.457 199 R HA 0.584 4.914 4.340 -0.016 0.000 0.284 199 R C -1.062 175.374 176.300 0.226 0.000 1.024 199 R CA -0.723 55.422 56.100 0.076 0.000 1.025 199 R CB 0.751 31.070 30.300 0.033 0.000 1.063 199 R HN 0.708 nan 8.270 nan 0.000 0.493 200 I N 0.407 121.166 120.570 0.315 0.000 2.499 200 I HA 0.627 4.788 4.170 -0.016 0.000 0.288 200 I C 0.283 176.617 176.117 0.361 0.000 1.048 200 I CA -0.526 60.987 61.300 0.356 0.000 1.062 200 I CB 2.472 40.582 38.000 0.183 0.000 1.238 200 I HN 0.691 nan 8.210 nan 0.000 0.426 201 G N 3.784 112.671 108.800 0.145 0.000 2.559 201 G HA2 0.577 4.527 3.960 -0.016 0.000 0.291 201 G HA3 0.577 4.527 3.960 -0.016 0.000 0.291 201 G C -2.274 172.293 174.900 -0.554 0.000 1.424 201 G CA -0.567 44.292 45.100 -0.401 0.000 0.786 201 G HN 0.408 nan 8.290 nan 0.000 0.485 202 V N 0.185 119.663 119.914 -0.726 0.000 2.709 202 V HA 0.910 5.020 4.120 -0.016 0.000 0.308 202 V C -0.326 175.414 176.094 -0.589 0.000 1.062 202 V CA 0.317 62.097 62.300 -0.867 0.000 0.901 202 V CB 2.086 33.096 31.823 -1.356 0.000 1.003 202 V HN 1.623 nan 8.190 nan 0.000 0.425 203 T N 3.475 117.791 114.554 -0.397 0.000 2.900 203 T HA 0.946 5.287 4.350 -0.016 0.000 0.295 203 T C -0.579 173.977 174.700 -0.240 0.000 1.044 203 T CA -0.109 61.889 62.100 -0.170 0.000 0.995 203 T CB 1.829 70.756 68.868 0.099 0.000 1.072 203 T HN 1.734 nan 8.240 nan 0.000 0.473 204 A N 2.147 124.873 122.820 -0.157 0.000 2.556 204 A HA 0.892 5.202 4.320 -0.016 0.000 0.294 204 A C -1.158 176.427 177.584 0.002 0.000 1.091 204 A CA -1.115 50.809 52.037 -0.188 0.000 0.704 204 A CB 1.927 20.753 19.000 -0.290 0.000 1.300 204 A HN 1.219 nan 8.150 nan 0.000 0.406 205 Q N 0.136 119.969 119.800 0.055 0.000 2.309 205 Q HA 0.447 4.777 4.340 -0.016 0.000 0.273 205 Q C -0.708 175.432 176.000 0.233 0.000 1.040 205 Q CA -0.779 55.096 55.803 0.119 0.000 0.834 205 Q CB 1.391 30.158 28.738 0.048 0.000 1.345 205 Q HN 0.615 nan 8.270 nan 0.000 0.414 206 N N 2.008 120.847 118.700 0.233 0.000 2.405 206 N HA 0.213 4.943 4.740 -0.016 0.000 0.175 206 N C 0.835 176.404 175.510 0.098 0.000 1.051 206 N CA 1.042 54.233 53.050 0.235 0.000 0.899 206 N CB 0.310 38.863 38.487 0.110 0.000 1.000 206 N HN 1.036 nan 8.380 nan 0.000 0.451 207 G N -0.018 108.815 108.800 0.055 0.000 2.568 207 G HA2 0.051 4.002 3.960 -0.016 0.000 0.222 207 G HA3 0.051 4.002 3.960 -0.016 0.000 0.222 207 G C 0.212 175.102 174.900 -0.016 0.000 1.321 207 G CA 0.547 45.656 45.100 0.014 0.000 0.893 207 G HN 0.924 nan 8.290 nan 0.000 0.569 208 A N -1.400 121.408 122.820 -0.020 0.000 2.469 208 A HA 0.662 4.972 4.320 -0.016 0.000 0.245 208 A C 0.922 178.484 177.584 -0.035 0.000 1.221 208 A CA 1.179 53.200 52.037 -0.026 0.000 0.946 208 A CB 0.411 19.404 19.000 -0.013 0.000 1.049 208 A HN 1.664 nan 8.150 nan 0.000 0.529 209 V N 2.296 122.185 119.914 -0.042 0.000 2.446 209 V HA 0.081 4.191 4.120 -0.016 0.000 0.276 209 V C 0.981 177.037 176.094 -0.063 0.000 1.030 209 V CA 0.759 63.041 62.300 -0.029 0.000 1.033 209 V CB -0.444 31.379 31.823 0.001 0.000 0.993 209 V HN 0.804 nan 8.190 nan 0.000 0.477 210 N N 4.455 123.149 118.700 -0.010 0.000 2.776 210 N HA -0.218 4.512 4.740 -0.016 0.000 0.249 210 N C 0.490 175.998 175.510 -0.003 0.000 1.111 210 N CA 0.601 53.666 53.050 0.025 0.000 0.711 210 N CB -0.908 37.645 38.487 0.110 0.000 1.065 210 N HN 0.995 nan 8.380 nan 0.000 0.556 211 N N -0.931 117.750 118.700 -0.031 0.000 2.686 211 N HA -0.285 4.446 4.740 -0.016 0.000 0.249 211 N C -0.257 175.200 175.510 -0.088 0.000 1.082 211 N CA 0.944 53.971 53.050 -0.039 0.000 0.725 211 N CB -1.277 37.210 38.487 0.001 0.000 1.009 211 N HN 0.769 nan 8.380 nan 0.000 0.545 212 N N -0.105 118.447 118.700 -0.247 0.000 2.453 212 N HA 0.342 5.072 4.740 -0.016 0.000 0.253 212 N C 0.030 175.388 175.510 -0.254 0.000 1.252 212 N CA 0.117 52.862 53.050 -0.508 0.000 0.917 212 N CB 0.965 38.647 38.487 -1.341 0.000 1.117 212 N HN 0.194 nan 8.380 nan 0.000 0.442 213 A N 0.967 123.699 122.820 -0.146 0.000 3.113 213 A HA 0.166 4.476 4.320 -0.016 0.000 0.307 213 A C 0.043 177.587 177.584 -0.067 0.000 1.025 213 A CA -0.613 51.383 52.037 -0.067 0.000 1.012 213 A CB -0.718 18.275 19.000 -0.011 0.000 1.085 213 A HN 0.844 nan 8.150 nan 0.000 0.519 214 E N 0.419 120.539 120.200 -0.134 0.000 2.413 214 E HA 0.237 4.577 4.350 -0.016 0.000 0.263 214 E C -0.334 176.122 176.600 -0.240 0.000 1.015 214 E CA 0.235 56.525 56.400 -0.184 0.000 0.916 214 E CB 0.420 29.956 29.700 -0.275 0.000 0.947 214 E HN 0.274 nan 8.360 nan 0.000 0.440 215 S N 4.086 119.615 115.700 -0.284 0.000 2.669 215 S HA 0.351 4.811 4.470 -0.016 0.000 0.315 215 S C -1.341 173.128 174.600 -0.218 0.000 1.106 215 S CA -0.686 57.414 58.200 -0.168 0.000 1.107 215 S CB 0.048 63.213 63.200 -0.058 0.000 0.990 215 S HN 0.369 nan 8.310 nan 0.000 0.471 216 F N 3.105 123.108 119.950 0.088 0.000 2.410 216 F HA 0.453 4.969 4.527 -0.019 0.000 0.348 216 F C 0.972 176.802 175.800 0.051 0.000 1.106 216 F CA -0.443 57.623 58.000 0.109 0.000 1.163 216 F CB 0.955 39.996 39.000 0.069 0.000 1.129 216 F HN 0.468 nan 8.300 nan 0.000 0.516 217 E N 3.273 123.613 120.200 0.235 0.000 2.336 217 E HA 0.613 4.954 4.350 -0.016 0.000 0.267 217 E C -1.172 175.433 176.600 0.007 0.000 0.906 217 E CA -0.921 55.475 56.400 -0.007 0.000 0.781 217 E CB 2.724 32.284 29.700 -0.232 0.000 1.261 217 E HN 0.252 nan 8.360 nan 0.000 0.436 218 I N 2.118 122.590 120.570 -0.163 0.000 2.466 218 I HA 0.240 4.400 4.170 -0.016 0.000 0.289 218 I C -0.364 175.613 176.117 -0.234 0.000 1.026 218 I CA -0.268 61.031 61.300 -0.002 0.000 1.078 218 I CB 1.023 39.095 38.000 0.120 0.000 1.249 218 I HN 0.675 nan 8.210 nan 0.000 0.429 219 F N 3.632 123.663 119.950 0.134 0.000 2.480 219 F HA 0.288 4.809 4.527 -0.009 0.000 0.280 219 F C 1.141 176.949 175.800 0.014 0.000 1.002 219 F CA 0.298 58.333 58.000 0.059 0.000 1.325 219 F CB 0.568 39.604 39.000 0.061 0.000 1.134 219 F HN 0.276 nan 8.300 nan 0.000 0.646 220 K N 0.525 121.069 120.400 0.239 0.000 2.443 220 K HA 0.538 4.848 4.320 -0.016 0.000 0.251 220 K C -1.388 175.197 176.600 -0.026 0.000 0.972 220 K CA -0.873 55.462 56.287 0.080 0.000 0.833 220 K CB 2.487 35.045 32.500 0.097 0.000 1.317 220 K HN -0.132 nan 8.250 nan 0.000 0.441 221 M N 2.772 122.266 119.600 -0.178 0.000 2.296 221 M HA 0.212 4.682 4.480 -0.016 0.000 0.268 221 M C -2.155 173.981 176.300 -0.273 0.000 1.048 221 M CA -0.225 54.837 55.300 -0.397 0.000 0.966 221 M CB 2.051 34.157 32.600 -0.824 0.000 1.912 221 M HN 0.679 nan 8.290 nan 0.000 0.484 222 Q N 3.415 123.057 119.800 -0.263 0.000 2.365 222 Q HA 0.603 4.933 4.340 -0.016 0.000 0.269 222 Q C -1.947 173.830 176.000 -0.373 0.000 1.061 222 Q CA -0.553 55.060 55.803 -0.317 0.000 0.816 222 Q CB 3.534 32.092 28.738 -0.300 0.000 1.325 222 Q HN 0.695 nan 8.270 nan 0.000 0.446 223 F N 2.471 122.035 119.950 -0.642 0.000 2.539 223 F HA 0.479 4.998 4.527 -0.013 0.000 0.328 223 F C -1.508 173.961 175.800 -0.551 0.000 1.148 223 F CA -0.573 57.148 58.000 -0.465 0.000 0.940 223 F CB 0.839 39.687 39.000 -0.253 0.000 1.194 223 F HN 0.441 nan 8.300 nan 0.000 0.438 224 F N 2.363 122.192 119.950 -0.202 0.000 2.572 224 F HA 0.446 4.960 4.527 -0.022 0.000 0.342 224 F C -0.041 175.726 175.800 -0.056 0.000 1.064 224 F CA -1.049 56.922 58.000 -0.048 0.000 1.008 224 F CB 1.112 40.072 39.000 -0.067 0.000 1.303 224 F HN 0.257 nan 8.300 nan 0.000 0.492 225 N N 0.382 119.256 118.700 0.291 0.000 2.511 225 N HA 0.512 5.242 4.740 -0.016 0.000 0.249 225 N C -0.190 175.429 175.510 0.181 0.000 0.971 225 N CA -0.192 53.025 53.050 0.278 0.000 0.938 225 N CB 1.276 39.946 38.487 0.305 0.000 1.131 225 N HN 0.939 nan 8.380 nan 0.000 0.505 226 G N 0.258 109.143 108.800 0.142 0.000 2.760 226 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.246 226 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.246 226 G C -0.227 174.656 174.900 -0.029 0.000 1.359 226 G CA -0.357 44.769 45.100 0.044 0.000 0.861 226 G HN 0.561 nan 8.290 nan 0.000 0.541 227 V N 0.000 119.869 119.914 -0.075 0.000 2.409 227 V HA 0.000 4.110 4.120 -0.016 0.000 0.244 227 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 227 V CB 0.000 31.743 31.823 -0.134 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556