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 2bhw_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASSGSPWYGP DRVKYLGPFS GESPSYLTGE FPGDYGWDTA GLSADPETFS DATA SEQUENCE KNRELEVIHS RWAMLGALGS VFPELLSRNG VKFGEAVWFK AGSQIFSEGG DATA SEQUENCE LDYLGNPSLV HAQSILAIWA TQVILMGAVE GYRIAGGPLG EVVDPLYPGG DATA SEQUENCE SFDPLGLADD PEAFAELKVK ELKNGRLAMF SMFGFFVQAI VTGKGPLENL DATA SEQUENCE ADHLADPVNN NAWSYATNFV PGK 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.590 177.584 0.011 0.000 1.274 10 A CA 0.000 52.053 52.037 0.026 0.000 0.836 10 A CB 0.000 19.017 19.000 0.029 0.000 0.831 11 S N -0.882 114.819 115.700 0.002 0.000 2.903 11 S HA 0.813 5.283 4.470 0.001 0.000 0.314 11 S C 0.061 174.657 174.600 -0.008 0.000 1.177 11 S CA -0.152 58.044 58.200 -0.007 0.000 0.859 11 S CB 1.450 64.639 63.200 -0.019 0.000 1.265 11 S HN 0.627 nan 8.310 nan 0.000 0.584 12 S N 0.552 116.242 115.700 -0.018 0.000 2.562 12 S HA 0.541 5.012 4.470 0.001 0.000 0.275 12 S C 0.774 175.361 174.600 -0.021 0.000 1.281 12 S CA 0.203 58.389 58.200 -0.024 0.000 1.045 12 S CB 0.898 64.079 63.200 -0.031 0.000 0.962 12 S HN 1.525 nan 8.310 nan 0.000 0.503 13 G N 2.087 110.879 108.800 -0.012 0.000 2.221 13 G HA2 -0.290 3.671 3.960 0.001 0.000 0.265 13 G HA3 -0.290 3.671 3.960 0.001 0.000 0.265 13 G C 0.284 175.177 174.900 -0.011 0.000 1.041 13 G CA 0.237 45.337 45.100 0.001 0.000 0.807 13 G HN 1.024 nan 8.290 nan 0.000 0.502 14 S N -0.108 115.591 115.700 -0.001 0.000 2.658 14 S HA 0.427 4.897 4.470 0.001 0.000 0.249 14 S C -0.231 174.255 174.600 -0.189 0.000 1.363 14 S CA -0.168 57.980 58.200 -0.086 0.000 0.964 14 S CB 0.849 64.018 63.200 -0.052 0.000 0.973 14 S HN 0.226 nan 8.310 nan 0.000 0.588 15 P HA -0.015 nan 4.420 nan 0.000 0.230 15 P C 0.370 177.332 177.300 -0.563 0.000 1.158 15 P CA 1.056 63.789 63.100 -0.611 0.000 0.769 15 P CB -0.210 30.923 31.700 -0.945 0.000 0.807 16 W N -1.749 119.478 121.300 -0.122 0.000 2.942 16 W HA 0.196 4.856 4.660 0.000 0.000 0.263 16 W C 0.521 176.758 176.519 -0.469 0.000 1.296 16 W CA -0.556 56.594 57.345 -0.326 0.000 1.504 16 W CB -0.082 29.165 29.460 -0.355 0.000 1.096 16 W HN -0.151 nan 8.180 nan 0.000 0.639 17 Y N 0.040 120.390 120.300 0.083 0.000 2.609 17 Y HA 0.632 5.182 4.550 0.001 0.000 0.342 17 Y C 0.761 176.651 175.900 -0.017 0.000 1.058 17 Y CA -0.844 57.276 58.100 0.033 0.000 1.055 17 Y CB 1.578 40.050 38.460 0.021 0.000 1.292 17 Y HN -0.077 nan 8.280 nan 0.000 0.476 18 G N 1.153 110.049 108.800 0.161 0.000 2.730 18 G HA2 -0.141 3.819 3.960 0.001 0.000 0.686 18 G HA3 -0.141 3.819 3.960 0.001 0.000 0.686 18 G C -2.348 172.572 174.900 0.034 0.000 1.343 18 G CA -0.699 44.441 45.100 0.067 0.000 0.826 18 G HN 0.488 nan 8.290 nan 0.000 0.582 19 P HA 0.026 nan 4.420 nan 0.000 0.226 19 P C 0.544 177.840 177.300 -0.007 0.000 1.146 19 P CA 1.668 64.773 63.100 0.009 0.000 0.773 19 P CB 0.137 31.839 31.700 0.004 0.000 0.772 20 D N -1.184 119.204 120.400 -0.019 0.000 2.424 20 D HA 0.061 4.701 4.640 0.001 0.000 0.220 20 D C 0.926 177.182 176.300 -0.074 0.000 1.150 20 D CA -0.179 53.795 54.000 -0.044 0.000 0.831 20 D CB -0.048 40.721 40.800 -0.050 0.000 0.981 20 D HN 0.326 nan 8.370 nan 0.000 0.500 21 R N -0.448 120.013 120.500 -0.065 0.000 2.893 21 R HA 0.281 4.621 4.340 0.001 0.000 0.279 21 R C 0.451 176.678 176.300 -0.122 0.000 1.076 21 R CA -0.583 55.450 56.100 -0.112 0.000 1.203 21 R CB 0.235 30.488 30.300 -0.079 0.000 1.137 21 R HN -0.082 nan 8.270 nan 0.000 0.541 22 V N 0.160 119.971 119.914 -0.171 0.000 2.834 22 V HA 0.282 4.402 4.120 0.001 0.000 0.301 22 V C -0.484 175.581 176.094 -0.048 0.000 1.066 22 V CA -0.271 61.967 62.300 -0.104 0.000 1.052 22 V CB 1.118 32.894 31.823 -0.079 0.000 1.021 22 V HN 0.770 nan 8.190 nan 0.000 0.480 23 K N 3.206 123.666 120.400 0.100 0.000 2.395 23 K HA 0.380 4.701 4.320 0.001 0.000 0.247 23 K C 0.161 176.960 176.600 0.333 0.000 0.973 23 K CA -0.161 56.276 56.287 0.249 0.000 0.828 23 K CB 1.550 34.143 32.500 0.156 0.000 1.272 23 K HN 0.724 nan 8.250 nan 0.000 0.439 24 Y N 0.337 120.785 120.300 0.247 0.000 2.483 24 Y HA 0.045 4.596 4.550 0.001 0.000 0.291 24 Y C 0.475 176.339 175.900 -0.060 0.000 1.143 24 Y CA 0.958 59.089 58.100 0.052 0.000 1.289 24 Y CB -0.121 38.275 38.460 -0.107 0.000 0.983 24 Y HN 0.272 nan 8.280 nan 0.000 0.556 25 L N 0.835 121.652 121.223 -0.676 0.000 2.910 25 L HA 0.418 4.759 4.340 0.001 0.000 0.252 25 L C 1.396 178.180 176.870 -0.143 0.000 1.195 25 L CA 0.026 54.583 54.840 -0.471 0.000 1.003 25 L CB -0.078 41.643 42.059 -0.563 0.000 1.328 25 L HN 0.600 nan 8.230 nan 0.000 0.540 26 G N 2.108 110.844 108.800 -0.107 0.000 2.596 26 G HA2 -0.318 3.643 3.960 0.001 0.000 0.295 26 G HA3 -0.318 3.643 3.960 0.001 0.000 0.295 26 G C -1.429 173.383 174.900 -0.148 0.000 1.240 26 G CA 0.219 45.268 45.100 -0.085 0.000 0.985 26 G HN 0.269 nan 8.290 nan 0.000 0.555 27 P HA -0.015 nan 4.420 nan 0.000 0.223 27 P C 1.375 178.451 177.300 -0.374 0.000 1.144 27 P CA 1.693 64.576 63.100 -0.361 0.000 0.783 27 P CB -0.220 31.160 31.700 -0.533 0.000 0.771 28 F N -0.435 119.450 119.950 -0.108 0.000 2.765 28 F HA 0.084 4.611 4.527 0.001 0.000 0.302 28 F C 2.188 177.900 175.800 -0.147 0.000 1.111 28 F CA -0.007 57.921 58.000 -0.119 0.000 1.359 28 F CB -0.358 38.560 39.000 -0.137 0.000 1.097 28 F HN -0.150 nan 8.300 nan 0.000 0.577 29 S N 0.257 115.939 115.700 -0.029 0.000 2.440 29 S HA -0.057 4.413 4.470 0.001 0.000 0.240 29 S C 1.945 176.559 174.600 0.023 0.000 1.014 29 S CA 0.712 58.869 58.200 -0.072 0.000 0.980 29 S CB -0.953 62.226 63.200 -0.034 0.000 0.775 29 S HN 0.645 nan 8.310 nan 0.000 0.499 30 G N 1.691 110.510 108.800 0.031 0.000 2.594 30 G HA2 -0.332 3.628 3.960 0.001 0.000 0.297 30 G HA3 -0.332 3.628 3.960 0.001 0.000 0.297 30 G C -0.242 174.681 174.900 0.039 0.000 1.273 30 G CA 0.193 45.316 45.100 0.040 0.000 0.974 30 G HN 0.436 nan 8.290 nan 0.000 0.552 31 E N 0.358 120.583 120.200 0.041 0.000 2.331 31 E HA 0.496 4.846 4.350 0.001 0.000 0.272 31 E C -0.119 176.508 176.600 0.045 0.000 1.036 31 E CA 0.065 56.486 56.400 0.034 0.000 0.864 31 E CB 0.795 30.509 29.700 0.024 0.000 1.035 31 E HN 0.372 nan 8.360 nan 0.000 0.408 32 S N 2.749 118.463 115.700 0.024 0.000 2.621 32 S HA 0.440 4.911 4.470 0.001 0.000 0.302 32 S C -2.419 172.125 174.600 -0.093 0.000 1.093 32 S CA -1.344 56.860 58.200 0.005 0.000 1.017 32 S CB 1.426 64.645 63.200 0.031 0.000 1.077 32 S HN 0.405 nan 8.310 nan 0.000 0.517 33 P HA 0.018 nan 4.420 nan 0.000 0.261 33 P C 0.550 177.576 177.300 -0.457 0.000 1.173 33 P CA 0.248 63.060 63.100 -0.480 0.000 0.760 33 P CB 0.251 31.355 31.700 -0.992 0.000 0.783 34 S N 2.047 117.587 115.700 -0.267 0.000 2.440 34 S HA -0.237 4.233 4.470 0.001 0.000 0.238 34 S C 1.417 175.991 174.600 -0.043 0.000 1.010 34 S CA 1.226 59.371 58.200 -0.093 0.000 0.972 34 S CB -1.215 61.996 63.200 0.019 0.000 0.774 34 S HN 0.641 nan 8.310 nan 0.000 0.501 35 Y N 0.283 120.588 120.300 0.008 0.000 2.482 35 Y HA 0.540 5.090 4.550 0.001 0.000 0.270 35 Y C 0.669 176.607 175.900 0.063 0.000 1.152 35 Y CA -0.782 57.333 58.100 0.025 0.000 1.292 35 Y CB -0.275 38.154 38.460 -0.050 0.000 1.070 35 Y HN 0.096 nan 8.280 nan 0.000 0.528 36 L N 2.989 124.101 121.223 -0.184 0.000 2.397 36 L HA 0.247 4.587 4.340 0.001 0.000 0.263 36 L C 0.375 177.284 176.870 0.065 0.000 1.136 36 L CA -0.140 54.703 54.840 0.005 0.000 1.019 36 L CB 0.278 42.269 42.059 -0.113 0.000 1.352 36 L HN 0.320 nan 8.230 nan 0.000 0.420 37 T N -2.961 111.682 114.554 0.149 0.000 3.287 37 T HA 0.174 4.524 4.350 0.001 0.000 0.253 37 T C 1.280 176.047 174.700 0.111 0.000 0.975 37 T CA 0.076 62.239 62.100 0.105 0.000 0.912 37 T CB 0.271 69.201 68.868 0.102 0.000 1.071 37 T HN 0.691 nan 8.240 nan 0.000 0.578 38 G N 2.349 111.231 108.800 0.136 0.000 2.341 38 G HA2 -0.330 3.631 3.960 0.001 0.000 0.292 38 G HA3 -0.330 3.631 3.960 0.001 0.000 0.292 38 G C 0.432 175.437 174.900 0.175 0.000 1.021 38 G CA 0.661 45.841 45.100 0.133 0.000 0.905 38 G HN 0.798 nan 8.290 nan 0.000 0.508 39 E N -1.252 119.042 120.200 0.155 0.000 2.481 39 E HA 0.414 4.764 4.350 0.001 0.000 0.198 39 E C 0.122 176.620 176.600 -0.171 0.000 1.027 39 E CA -0.521 55.870 56.400 -0.014 0.000 0.900 39 E CB 0.233 29.827 29.700 -0.177 0.000 0.993 39 E HN 0.409 nan 8.360 nan 0.000 0.482 40 F N 1.449 121.555 119.950 0.259 0.000 2.551 40 F HA 0.446 4.973 4.527 0.001 0.000 0.316 40 F C -2.142 173.737 175.800 0.132 0.000 1.089 40 F CA -2.978 55.149 58.000 0.211 0.000 0.915 40 F CB 1.648 40.702 39.000 0.091 0.000 1.186 40 F HN -0.138 nan 8.300 nan 0.000 0.456 41 P HA 0.038 nan 4.420 nan 0.000 0.264 41 P C 0.597 177.911 177.300 0.024 0.000 1.179 41 P CA 0.947 64.046 63.100 -0.002 0.000 0.763 41 P CB 0.412 32.162 31.700 0.083 0.000 0.806 42 G N 1.515 110.271 108.800 -0.073 0.000 2.153 42 G HA2 -0.239 3.721 3.960 0.001 0.000 0.252 42 G HA3 -0.239 3.721 3.960 0.001 0.000 0.252 42 G C 0.141 175.168 174.900 0.212 0.000 0.994 42 G CA 0.134 45.294 45.100 0.100 0.000 0.698 42 G HN 0.685 nan 8.290 nan 0.000 0.521 43 D N -0.090 120.367 120.400 0.095 0.000 2.455 43 D HA 0.286 4.926 4.640 0.001 0.000 0.234 43 D C 0.661 177.013 176.300 0.088 0.000 1.224 43 D CA -0.434 53.661 54.000 0.159 0.000 0.999 43 D CB -0.205 40.700 40.800 0.175 0.000 1.072 43 D HN 0.354 nan 8.370 nan 0.000 0.514 44 Y N 0.949 121.350 120.300 0.169 0.000 2.470 44 Y HA 0.216 4.766 4.550 0.001 0.000 0.284 44 Y C 2.002 178.058 175.900 0.260 0.000 1.188 44 Y CA 0.243 58.474 58.100 0.219 0.000 1.269 44 Y CB 0.350 38.965 38.460 0.260 0.000 1.094 44 Y HN 0.591 nan 8.280 nan 0.000 0.518 45 G N -0.412 108.555 108.800 0.279 0.000 2.179 45 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 45 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 45 G C -0.288 174.737 174.900 0.209 0.000 1.010 45 G CA 0.101 45.329 45.100 0.213 0.000 0.736 45 G HN 0.380 nan 8.290 nan 0.000 0.513 46 W N 1.353 122.548 121.300 -0.176 0.000 2.283 46 W HA 0.677 5.337 4.660 0.001 0.000 0.317 46 W C -0.652 175.690 176.519 -0.294 0.000 1.042 46 W CA -1.601 55.412 57.345 -0.555 0.000 1.348 46 W CB 0.933 29.852 29.460 -0.901 0.000 1.216 46 W HN 0.072 nan 8.180 nan 0.000 0.404 47 D N 3.436 123.820 120.400 -0.027 0.000 2.978 47 D HA 0.011 4.651 4.640 0.001 0.000 0.268 47 D C 1.250 177.539 176.300 -0.019 0.000 1.252 47 D CA 0.260 54.157 54.000 -0.173 0.000 0.771 47 D CB 0.064 40.835 40.800 -0.049 0.000 1.361 47 D HN 0.272 nan 8.370 nan 0.000 0.558 48 T N -1.862 112.728 114.554 0.059 0.000 2.881 48 T HA -0.047 4.303 4.350 0.001 0.000 0.270 48 T C 1.723 176.457 174.700 0.058 0.000 1.068 48 T CA 0.977 63.173 62.100 0.159 0.000 1.131 48 T CB 0.111 69.180 68.868 0.335 0.000 0.871 48 T HN 0.209 nan 8.240 nan 0.000 0.479 49 A N 0.650 123.452 122.820 -0.030 0.000 2.218 49 A HA 0.601 4.921 4.320 0.001 0.000 0.209 49 A C 2.173 179.736 177.584 -0.036 0.000 1.168 49 A CA 0.645 52.659 52.037 -0.039 0.000 0.804 49 A CB -0.946 18.005 19.000 -0.082 0.000 0.834 49 A HN 1.135 nan 8.150 nan 0.000 0.482 50 G N -0.408 108.384 108.800 -0.014 0.000 2.184 50 G HA2 -0.343 3.617 3.960 0.001 0.000 0.264 50 G HA3 -0.343 3.617 3.960 0.001 0.000 0.264 50 G C 1.007 175.846 174.900 -0.101 0.000 0.975 50 G CA 0.558 45.656 45.100 -0.004 0.000 0.642 50 G HN 0.468 nan 8.290 nan 0.000 0.536 51 L N -0.218 120.931 121.223 -0.123 0.000 2.103 51 L HA -0.102 4.239 4.340 0.001 0.000 0.215 51 L C 2.802 179.557 176.870 -0.192 0.000 1.080 51 L CA 2.367 57.117 54.840 -0.150 0.000 0.764 51 L CB -0.698 41.266 42.059 -0.157 0.000 0.890 51 L HN 0.651 nan 8.230 nan 0.000 0.435 52 S N -0.831 114.704 115.700 -0.275 0.000 2.573 52 S HA 0.557 5.027 4.470 0.001 0.000 0.244 52 S C 1.731 175.842 174.600 -0.816 0.000 0.984 52 S CA 0.386 58.346 58.200 -0.399 0.000 1.001 52 S CB 0.015 62.941 63.200 -0.457 0.000 0.788 52 S HN 0.256 nan 8.310 nan 0.000 0.456 53 A N 0.399 122.770 122.820 -0.748 0.000 1.972 53 A HA 0.002 4.323 4.320 0.001 0.000 0.219 53 A C 1.087 178.314 177.584 -0.596 0.000 1.169 53 A CA 0.748 52.191 52.037 -0.989 0.000 0.635 53 A CB -0.085 18.643 19.000 -0.452 0.000 0.810 53 A HN 0.547 nan 8.150 nan 0.000 0.446 54 D N -0.909 119.295 120.400 -0.326 0.000 2.264 54 D HA 0.246 4.887 4.640 0.001 0.000 0.250 54 D C -1.869 174.387 176.300 -0.073 0.000 1.113 54 D CA -1.825 52.079 54.000 -0.159 0.000 0.871 54 D CB 1.437 42.180 40.800 -0.095 0.000 1.167 54 D HN -0.047 nan 8.370 nan 0.000 0.447 55 P HA -0.124 nan 4.420 nan 0.000 0.219 55 P C 0.836 178.178 177.300 0.070 0.000 1.146 55 P CA 1.056 64.214 63.100 0.097 0.000 0.808 55 P CB 0.389 32.139 31.700 0.083 0.000 0.779 56 E N -1.624 118.589 120.200 0.021 0.000 2.216 56 E HA -0.042 4.308 4.350 0.001 0.000 0.192 56 E C 1.538 178.132 176.600 -0.011 0.000 0.973 56 E CA 0.859 57.256 56.400 -0.004 0.000 0.851 56 E CB -0.303 29.392 29.700 -0.010 0.000 0.804 56 E HN 0.033 nan 8.360 nan 0.000 0.477 57 T N 0.840 115.391 114.554 -0.006 0.000 2.904 57 T HA -0.083 4.267 4.350 0.001 0.000 0.267 57 T C 1.236 175.961 174.700 0.043 0.000 1.059 57 T CA 0.621 62.713 62.100 -0.013 0.000 1.137 57 T CB -0.282 68.557 68.868 -0.048 0.000 0.879 57 T HN 0.185 nan 8.240 nan 0.000 0.467 58 F N 2.313 122.171 119.950 -0.153 0.000 2.075 58 F HA -0.052 4.476 4.527 0.001 0.000 0.297 58 F C 2.647 178.338 175.800 -0.182 0.000 1.113 58 F CA 0.934 58.833 58.000 -0.167 0.000 1.218 58 F CB -1.165 37.737 39.000 -0.162 0.000 0.984 58 F HN 0.069 nan 8.300 nan 0.000 0.472 59 S N 0.098 115.698 115.700 -0.167 0.000 2.392 59 S HA -0.200 4.271 4.470 0.001 0.000 0.232 59 S C 2.055 176.533 174.600 -0.203 0.000 1.041 59 S CA 1.460 59.478 58.200 -0.303 0.000 1.026 59 S CB -0.240 62.849 63.200 -0.186 0.000 0.845 59 S HN 0.346 nan 8.310 nan 0.000 0.465 60 K N 1.004 121.340 120.400 -0.106 0.000 2.167 60 K HA 0.137 4.458 4.320 0.001 0.000 0.203 60 K C 1.715 178.274 176.600 -0.068 0.000 1.052 60 K CA 0.529 56.769 56.287 -0.078 0.000 0.956 60 K CB -0.569 31.901 32.500 -0.049 0.000 0.735 60 K HN 0.346 nan 8.250 nan 0.000 0.451 61 N N 1.485 120.157 118.700 -0.047 0.000 2.244 61 N HA -0.082 4.659 4.740 0.001 0.000 0.183 61 N C 1.845 177.321 175.510 -0.058 0.000 1.016 61 N CA 0.762 53.791 53.050 -0.035 0.000 0.866 61 N CB -0.083 38.411 38.487 0.013 0.000 0.980 61 N HN 0.206 nan 8.380 nan 0.000 0.430 62 R N 1.091 121.515 120.500 -0.127 0.000 2.091 62 R HA -0.085 4.255 4.340 0.001 0.000 0.238 62 R C 1.829 178.049 176.300 -0.133 0.000 1.136 62 R CA 1.302 57.292 56.100 -0.184 0.000 0.959 62 R CB -0.006 30.041 30.300 -0.422 0.000 0.856 62 R HN 0.433 nan 8.270 nan 0.000 0.437 63 E N 0.268 120.388 120.200 -0.133 0.000 2.107 63 E HA -0.130 4.220 4.350 0.001 0.000 0.191 63 E C 2.020 178.607 176.600 -0.022 0.000 0.982 63 E CA 0.730 57.067 56.400 -0.105 0.000 0.809 63 E CB -0.027 29.608 29.700 -0.108 0.000 0.756 63 E HN 0.273 nan 8.360 nan 0.000 0.459 64 L N 1.164 122.392 121.223 0.009 0.000 2.083 64 L HA -0.191 4.149 4.340 0.001 0.000 0.209 64 L C 2.686 179.662 176.870 0.177 0.000 1.083 64 L CA 1.229 56.142 54.840 0.122 0.000 0.752 64 L CB -0.224 41.867 42.059 0.052 0.000 0.899 64 L HN 0.200 nan 8.230 nan 0.000 0.433 65 E N -0.043 120.176 120.200 0.032 0.000 2.072 65 E HA -0.157 4.193 4.350 0.001 0.000 0.190 65 E C 2.176 178.814 176.600 0.062 0.000 0.982 65 E CA 1.106 57.517 56.400 0.018 0.000 0.803 65 E CB 0.212 29.897 29.700 -0.025 0.000 0.755 65 E HN 0.256 nan 8.360 nan 0.000 0.453 66 V N 1.797 121.725 119.914 0.024 0.000 2.626 66 V HA -0.210 3.910 4.120 0.001 0.000 0.252 66 V C 2.269 178.379 176.094 0.027 0.000 1.067 66 V CA 0.988 63.296 62.300 0.013 0.000 1.081 66 V CB -0.294 31.495 31.823 -0.056 0.000 0.686 66 V HN 0.392 nan 8.190 nan 0.000 0.468 67 I N -0.609 119.999 120.570 0.063 0.000 2.584 67 I HA -0.084 4.086 4.170 0.001 0.000 0.255 67 I C 2.305 178.549 176.117 0.212 0.000 1.145 67 I CA 1.390 62.748 61.300 0.097 0.000 1.462 67 I CB -1.096 36.965 38.000 0.102 0.000 1.102 67 I HN 0.364 nan 8.210 nan 0.000 0.433 68 H N 0.760 119.909 119.070 0.131 0.000 2.363 68 H HA -0.029 4.527 4.556 0.001 0.000 0.301 68 H C 2.544 177.943 175.328 0.118 0.000 1.074 68 H CA 1.706 57.839 56.048 0.142 0.000 1.354 68 H CB 0.127 29.921 29.762 0.054 0.000 1.397 68 H HN 0.122 nan 8.280 nan 0.000 0.516 69 S N 0.354 116.162 115.700 0.181 0.000 2.365 69 S HA -0.215 4.256 4.470 0.001 0.000 0.221 69 S C 2.052 176.680 174.600 0.047 0.000 1.037 69 S CA 1.548 59.799 58.200 0.086 0.000 1.060 69 S CB -0.203 63.027 63.200 0.051 0.000 0.974 69 S HN 0.406 nan 8.310 nan 0.000 0.427 70 R N -0.379 120.120 120.500 -0.001 0.000 2.117 70 R HA -0.138 4.203 4.340 0.001 0.000 0.243 70 R C 2.152 178.363 176.300 -0.149 0.000 1.143 70 R CA 1.742 57.774 56.100 -0.113 0.000 0.968 70 R CB -0.330 29.843 30.300 -0.213 0.000 0.863 70 R HN 0.489 nan 8.270 nan 0.000 0.444 71 W N 0.183 121.456 121.300 -0.045 0.000 2.409 71 W HA -0.039 4.622 4.660 0.001 0.000 0.299 71 W C 2.555 179.046 176.519 -0.045 0.000 1.203 71 W CA 0.954 58.267 57.345 -0.053 0.000 1.298 71 W CB -0.190 29.215 29.460 -0.092 0.000 1.127 71 W HN 0.156 nan 8.180 nan 0.000 0.528 72 A N -0.331 122.594 122.820 0.175 0.000 1.898 72 A HA -0.197 4.123 4.320 0.001 0.000 0.216 72 A C 1.846 179.422 177.584 -0.014 0.000 1.181 72 A CA 1.637 53.708 52.037 0.057 0.000 0.620 72 A CB -0.846 18.172 19.000 0.031 0.000 0.819 72 A HN 0.250 nan 8.150 nan 0.000 0.442 73 M N -0.575 119.016 119.600 -0.015 0.000 2.082 73 M HA -0.163 4.317 4.480 0.001 0.000 0.258 73 M C 2.059 178.335 176.300 -0.040 0.000 1.069 73 M CA 1.588 56.863 55.300 -0.042 0.000 1.102 73 M CB -0.419 32.155 32.600 -0.043 0.000 1.336 73 M HN 0.404 nan 8.290 nan 0.000 0.404 74 L N -1.251 119.955 121.223 -0.028 0.000 2.093 74 L HA -0.118 4.222 4.340 0.001 0.000 0.208 74 L C 2.525 179.412 176.870 0.028 0.000 1.085 74 L CA 1.217 56.048 54.840 -0.016 0.000 0.755 74 L CB -1.024 41.014 42.059 -0.036 0.000 0.904 74 L HN 0.437 nan 8.230 nan 0.000 0.435 75 G N -0.753 108.075 108.800 0.047 0.000 2.394 75 G HA2 -0.154 3.806 3.960 0.001 0.000 0.215 75 G HA3 -0.154 3.806 3.960 0.001 0.000 0.215 75 G C 1.772 176.651 174.900 -0.034 0.000 1.165 75 G CA 0.680 45.803 45.100 0.037 0.000 0.784 75 G HN 0.431 nan 8.290 nan 0.000 0.535 76 A N 0.917 123.672 122.820 -0.108 0.000 1.849 76 A HA -0.048 4.272 4.320 0.001 0.000 0.217 76 A C 2.374 179.965 177.584 0.012 0.000 1.202 76 A CA 1.898 53.837 52.037 -0.164 0.000 0.629 76 A CB -0.751 18.118 19.000 -0.218 0.000 0.834 76 A HN 0.544 nan 8.150 nan 0.000 0.447 77 L N 0.160 121.387 121.223 0.006 0.000 2.079 77 L HA -0.059 4.281 4.340 0.001 0.000 0.210 77 L C 2.318 179.236 176.870 0.080 0.000 1.081 77 L CA 2.521 57.382 54.840 0.034 0.000 0.752 77 L CB -1.139 40.900 42.059 -0.034 0.000 0.896 77 L HN 0.315 nan 8.230 nan 0.000 0.433 78 G N -1.829 107.014 108.800 0.070 0.000 2.404 78 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 78 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 78 G C 1.612 176.608 174.900 0.159 0.000 1.174 78 G CA 0.738 45.906 45.100 0.113 0.000 0.780 78 G HN 0.447 nan 8.290 nan 0.000 0.537 79 S N -0.506 115.282 115.700 0.148 0.000 2.383 79 S HA -0.085 4.385 4.470 0.001 0.000 0.229 79 S C 2.414 177.141 174.600 0.212 0.000 1.030 79 S CA 1.110 59.419 58.200 0.182 0.000 1.002 79 S CB -0.138 63.064 63.200 0.004 0.000 0.829 79 S HN 0.157 nan 8.310 nan 0.000 0.467 80 V N 0.472 120.521 119.914 0.225 0.000 2.379 80 V HA -0.017 4.104 4.120 0.001 0.000 0.243 80 V C 1.770 177.961 176.094 0.163 0.000 1.035 80 V CA 1.139 63.549 62.300 0.183 0.000 1.035 80 V CB -0.572 31.389 31.823 0.229 0.000 0.673 80 V HN 0.425 nan 8.190 nan 0.000 0.457 81 F N 1.633 121.602 119.950 0.032 0.000 2.039 81 F HA -0.228 4.300 4.527 0.000 0.000 0.296 81 F C -0.061 175.707 175.800 -0.054 0.000 1.119 81 F CA 2.895 60.903 58.000 0.013 0.000 1.211 81 F CB -1.943 37.079 39.000 0.036 0.000 0.956 81 F HN 0.230 nan 8.300 nan 0.000 0.496 82 P HA -0.190 nan 4.420 nan 0.000 0.216 82 P C 1.635 178.612 177.300 -0.538 0.000 1.150 82 P CA 2.085 64.832 63.100 -0.588 0.000 0.843 82 P CB -0.144 31.153 31.700 -0.672 0.000 0.787 83 E N -0.876 119.159 120.200 -0.276 0.000 2.051 83 E HA -0.188 4.162 4.350 0.001 0.000 0.192 83 E C 1.856 178.375 176.600 -0.135 0.000 0.991 83 E CA 0.816 57.102 56.400 -0.190 0.000 0.799 83 E CB -0.561 29.080 29.700 -0.100 0.000 0.748 83 E HN 0.026 nan 8.360 nan 0.000 0.449 84 L N 1.088 122.241 121.223 -0.116 0.000 2.012 84 L HA -0.204 4.136 4.340 0.001 0.000 0.210 84 L C 2.106 178.904 176.870 -0.119 0.000 1.073 84 L CA 1.635 56.418 54.840 -0.094 0.000 0.748 84 L CB -0.489 41.527 42.059 -0.072 0.000 0.891 84 L HN 0.150 nan 8.230 nan 0.000 0.431 85 L N -1.236 119.872 121.223 -0.191 0.000 2.072 85 L HA -0.125 4.215 4.340 0.001 0.000 0.205 85 L C 2.676 179.585 176.870 0.065 0.000 1.079 85 L CA 1.308 56.096 54.840 -0.086 0.000 0.752 85 L CB -1.079 40.940 42.059 -0.066 0.000 0.906 85 L HN 0.428 nan 8.230 nan 0.000 0.436 86 S N 0.478 116.248 115.700 0.116 0.000 2.419 86 S HA -0.150 4.321 4.470 0.001 0.000 0.235 86 S C 2.028 176.659 174.600 0.051 0.000 1.019 86 S CA 0.909 59.205 58.200 0.160 0.000 0.982 86 S CB -0.173 63.070 63.200 0.072 0.000 0.789 86 S HN 0.388 nan 8.310 nan 0.000 0.490 87 R N 0.757 121.260 120.500 0.005 0.000 2.299 87 R HA 0.242 4.582 4.340 0.001 0.000 0.197 87 R C 0.583 176.885 176.300 0.002 0.000 0.971 87 R CA 0.306 56.406 56.100 -0.001 0.000 1.030 87 R CB -0.317 29.976 30.300 -0.010 0.000 0.932 87 R HN 0.491 nan 8.270 nan 0.000 0.477 88 N N 0.023 118.724 118.700 0.002 0.000 2.275 88 N HA 0.090 4.831 4.740 0.001 0.000 0.236 88 N C 0.574 176.084 175.510 -0.000 0.000 1.154 88 N CA 0.576 53.625 53.050 -0.002 0.000 0.866 88 N CB 1.714 40.194 38.487 -0.012 0.000 1.093 88 N HN 0.381 nan 8.380 nan 0.000 0.515 89 G N 0.067 108.871 108.800 0.007 0.000 2.339 89 G HA2 -0.274 3.686 3.960 0.001 0.000 0.209 89 G HA3 -0.274 3.686 3.960 0.001 0.000 0.209 89 G C 0.126 175.020 174.900 -0.011 0.000 1.015 89 G CA -0.152 44.947 45.100 -0.002 0.000 0.635 89 G HN 0.144 nan 8.290 nan 0.000 0.499 90 V N 1.768 121.677 119.914 -0.008 0.000 2.540 90 V HA 0.530 4.650 4.120 0.001 0.000 0.297 90 V C 0.776 176.845 176.094 -0.041 0.000 1.024 90 V CA 0.897 63.148 62.300 -0.082 0.000 1.105 90 V CB 0.605 32.364 31.823 -0.106 0.000 0.938 90 V HN 0.981 nan 8.190 nan 0.000 0.482 91 K N 4.794 125.099 120.400 -0.159 0.000 2.293 91 K HA 0.708 5.029 4.320 0.001 0.000 0.267 91 K C -1.001 175.515 176.600 -0.139 0.000 1.010 91 K CA -0.440 55.817 56.287 -0.049 0.000 0.875 91 K CB 0.739 33.215 32.500 -0.041 0.000 1.106 91 K HN 0.465 nan 8.250 nan 0.000 0.450 92 F N 0.204 120.124 119.950 -0.050 0.000 2.585 92 F HA 0.599 5.126 4.527 0.001 0.000 0.350 92 F C 1.881 177.657 175.800 -0.040 0.000 1.074 92 F CA -0.105 57.864 58.000 -0.051 0.000 1.032 92 F CB 1.696 40.651 39.000 -0.075 0.000 1.330 92 F HN 0.527 nan 8.300 nan 0.000 0.495 93 G N -0.525 108.384 108.800 0.182 0.000 2.414 93 G HA2 -0.011 3.950 3.960 0.001 0.000 0.215 93 G HA3 -0.011 3.950 3.960 0.001 0.000 0.215 93 G C -0.319 174.614 174.900 0.055 0.000 1.188 93 G CA 0.997 46.148 45.100 0.086 0.000 0.783 93 G HN 0.470 nan 8.290 nan 0.000 0.537 94 E N -1.570 118.651 120.200 0.034 0.000 2.307 94 E HA 0.623 4.974 4.350 0.001 0.000 0.280 94 E C 0.408 176.921 176.600 -0.145 0.000 0.900 94 E CA 0.012 56.377 56.400 -0.058 0.000 0.790 94 E CB 1.272 30.918 29.700 -0.091 0.000 1.261 94 E HN 0.047 nan 8.360 nan 0.000 0.405 95 A N 3.679 126.364 122.820 -0.225 0.000 1.943 95 A HA 0.180 4.500 4.320 0.001 0.000 0.213 95 A C 0.367 177.749 177.584 -0.337 0.000 1.181 95 A CA 0.444 52.224 52.037 -0.428 0.000 0.653 95 A CB 0.003 18.719 19.000 -0.473 0.000 0.833 95 A HN 0.420 nan 8.150 nan 0.000 0.451 96 V N 2.858 122.568 119.914 -0.341 0.000 2.539 96 V HA -0.171 3.950 4.120 0.001 0.000 0.300 96 V C 1.632 177.409 176.094 -0.528 0.000 1.019 96 V CA 0.470 62.480 62.300 -0.483 0.000 1.160 96 V CB -0.584 30.813 31.823 -0.710 0.000 0.901 96 V HN 0.787 nan 8.190 nan 0.000 0.481 97 W N 6.610 127.722 121.300 -0.312 0.000 2.305 97 W HA -0.271 4.389 4.660 0.001 0.000 0.308 97 W C 1.575 178.056 176.519 -0.064 0.000 1.226 97 W CA 1.861 59.129 57.345 -0.128 0.000 1.253 97 W CB -0.938 28.536 29.460 0.024 0.000 1.146 97 W HN 0.718 nan 8.180 nan 0.000 0.507 98 F N 0.783 120.026 119.950 -1.177 0.000 2.769 98 F HA 0.399 4.926 4.527 0.001 0.000 0.304 98 F C 1.500 177.043 175.800 -0.429 0.000 1.158 98 F CA -0.043 57.362 58.000 -0.991 0.000 1.398 98 F CB -0.674 37.352 39.000 -1.623 0.000 1.094 98 F HN -0.233 nan 8.300 nan 0.000 0.553 99 K N -0.001 120.082 120.400 -0.528 0.000 2.477 99 K HA 0.400 4.721 4.320 0.001 0.000 0.208 99 K C 1.784 178.290 176.600 -0.156 0.000 1.117 99 K CA 0.573 56.697 56.287 -0.273 0.000 1.039 99 K CB 0.772 33.055 32.500 -0.362 0.000 0.937 99 K HN 0.261 nan 8.250 nan 0.000 0.570 100 A N 1.129 123.865 122.820 -0.140 0.000 1.969 100 A HA -0.036 4.285 4.320 0.001 0.000 0.218 100 A C 2.125 179.691 177.584 -0.031 0.000 1.169 100 A CA 1.879 53.876 52.037 -0.067 0.000 0.635 100 A CB -0.684 18.304 19.000 -0.021 0.000 0.810 100 A HN 0.331 nan 8.150 nan 0.000 0.445 101 G N 0.023 108.818 108.800 -0.008 0.000 2.408 101 G HA2 -0.153 3.807 3.960 0.001 0.000 0.217 101 G HA3 -0.153 3.807 3.960 0.001 0.000 0.217 101 G C 1.885 176.706 174.900 -0.131 0.000 1.150 101 G CA 1.494 46.573 45.100 -0.034 0.000 0.776 101 G HN 0.866 nan 8.290 nan 0.000 0.542 102 S N 1.093 116.778 115.700 -0.025 0.000 2.469 102 S HA -0.164 4.306 4.470 0.001 0.000 0.238 102 S C 2.126 176.713 174.600 -0.021 0.000 0.998 102 S CA 1.545 59.788 58.200 0.073 0.000 0.957 102 S CB -0.407 62.898 63.200 0.174 0.000 0.764 102 S HN 0.697 nan 8.310 nan 0.000 0.514 103 Q N 0.227 119.979 119.800 -0.080 0.000 2.436 103 Q HA 0.264 4.604 4.340 0.001 0.000 0.209 103 Q C 1.877 177.807 176.000 -0.116 0.000 0.965 103 Q CA 0.689 56.460 55.803 -0.053 0.000 0.910 103 Q CB -0.515 28.212 28.738 -0.019 0.000 0.980 103 Q HN 0.654 nan 8.270 nan 0.000 0.491 104 I N 0.025 120.417 120.570 -0.296 0.000 3.564 104 I HA -0.018 4.152 4.170 0.001 0.000 0.294 104 I C 0.429 176.342 176.117 -0.340 0.000 1.289 104 I CA 0.369 61.469 61.300 -0.333 0.000 1.325 104 I CB 0.206 37.957 38.000 -0.415 0.000 1.039 104 I HN 0.170 nan 8.210 nan 0.000 0.474 105 F N -0.399 119.551 119.950 -0.001 0.000 2.731 105 F HA 0.139 4.666 4.527 0.001 0.000 0.298 105 F C 1.706 177.503 175.800 -0.005 0.000 1.106 105 F CA -0.438 57.559 58.000 -0.006 0.000 1.329 105 F CB 0.072 39.068 39.000 -0.007 0.000 1.100 105 F HN -0.001 nan 8.300 nan 0.000 0.592 106 S N 0.508 116.277 115.700 0.115 0.000 2.584 106 S HA -0.037 4.434 4.470 0.001 0.000 0.270 106 S C 1.606 176.240 174.600 0.057 0.000 1.346 106 S CA 0.381 58.627 58.200 0.078 0.000 1.018 106 S CB 1.388 64.617 63.200 0.048 0.000 0.899 106 S HN 0.274 nan 8.310 nan 0.000 0.542 107 E N 3.004 123.236 120.200 0.052 0.000 2.068 107 E HA -0.171 4.180 4.350 0.001 0.000 0.207 107 E C 1.924 178.551 176.600 0.045 0.000 1.032 107 E CA 2.050 58.478 56.400 0.046 0.000 0.839 107 E CB -1.478 28.248 29.700 0.043 0.000 0.758 107 E HN 0.988 nan 8.360 nan 0.000 0.457 108 G N -1.285 107.548 108.800 0.054 0.000 2.985 108 G HA2 0.438 4.398 3.960 0.001 0.000 0.209 108 G HA3 0.438 4.398 3.960 0.001 0.000 0.209 108 G C 1.061 175.965 174.900 0.006 0.000 1.165 108 G CA 0.397 45.548 45.100 0.086 0.000 0.776 108 G HN 1.125 nan 8.290 nan 0.000 0.541 109 G N -0.476 108.302 108.800 -0.037 0.000 2.527 109 G HA2 -0.025 3.936 3.960 0.001 0.000 0.227 109 G HA3 -0.025 3.936 3.960 0.001 0.000 0.227 109 G C -0.876 173.990 174.900 -0.057 0.000 1.291 109 G CA -0.176 44.858 45.100 -0.110 0.000 0.904 109 G HN 0.797 nan 8.290 nan 0.000 0.577 110 L N 2.035 123.218 121.223 -0.067 0.000 2.276 110 L HA 0.626 4.966 4.340 0.001 0.000 0.286 110 L C -0.927 175.994 176.870 0.084 0.000 1.024 110 L CA -1.086 53.759 54.840 0.009 0.000 0.826 110 L CB 0.985 43.042 42.059 -0.002 0.000 1.211 110 L HN 0.517 nan 8.230 nan 0.000 0.422 111 D N 4.665 125.139 120.400 0.123 0.000 2.349 111 D HA 0.107 4.747 4.640 0.001 0.000 0.232 111 D C -0.605 175.794 176.300 0.166 0.000 1.071 111 D CA -0.114 53.987 54.000 0.168 0.000 0.832 111 D CB 1.005 41.894 40.800 0.148 0.000 1.086 111 D HN 0.390 nan 8.370 nan 0.000 0.504 112 Y N 2.521 122.871 120.300 0.084 0.000 2.632 112 Y HA -0.012 4.539 4.550 0.001 0.000 0.329 112 Y C 1.558 177.472 175.900 0.024 0.000 1.174 112 Y CA 0.396 58.553 58.100 0.093 0.000 1.469 112 Y CB 0.303 38.818 38.460 0.091 0.000 1.242 112 Y HN 0.495 nan 8.280 nan 0.000 0.540 113 L N 5.042 126.121 121.223 -0.241 0.000 4.555 113 L HA -0.359 3.981 4.340 0.001 0.000 0.431 113 L C 1.094 177.683 176.870 -0.469 0.000 1.136 113 L CA 1.038 55.621 54.840 -0.427 0.000 0.972 113 L CB -1.555 40.436 42.059 -0.113 0.000 1.999 113 L HN 1.169 nan 8.230 nan 0.000 0.900 114 G N -0.382 108.264 108.800 -0.256 0.000 2.160 114 G HA2 -0.318 3.642 3.960 0.001 0.000 0.244 114 G HA3 -0.318 3.642 3.960 0.001 0.000 0.244 114 G C -0.095 174.762 174.900 -0.072 0.000 1.022 114 G CA 0.383 45.385 45.100 -0.162 0.000 0.741 114 G HN 0.450 nan 8.290 nan 0.000 0.508 115 N N 0.166 118.862 118.700 -0.007 0.000 2.479 115 N HA 0.525 5.266 4.740 0.001 0.000 0.261 115 N C -0.990 174.547 175.510 0.045 0.000 0.979 115 N CA -2.407 50.651 53.050 0.014 0.000 0.930 115 N CB 1.927 40.429 38.487 0.025 0.000 1.172 115 N HN -0.098 nan 8.380 nan 0.000 0.499 116 P HA -0.130 nan 4.420 nan 0.000 0.219 116 P C 0.819 178.055 177.300 -0.106 0.000 1.144 116 P CA 1.157 64.215 63.100 -0.069 0.000 0.806 116 P CB 0.393 32.005 31.700 -0.147 0.000 0.771 117 S N -1.635 114.040 115.700 -0.042 0.000 2.605 117 S HA 0.139 4.609 4.470 0.001 0.000 0.217 117 S C 0.365 174.979 174.600 0.023 0.000 0.958 117 S CA -0.238 57.947 58.200 -0.025 0.000 0.919 117 S CB -0.741 62.445 63.200 -0.024 0.000 0.780 117 S HN -0.049 nan 8.310 nan 0.000 0.507 118 L N 1.488 122.752 121.223 0.068 0.000 2.316 118 L HA 0.430 4.771 4.340 0.001 0.000 0.280 118 L C 0.932 177.884 176.870 0.136 0.000 1.006 118 L CA -0.743 54.151 54.840 0.090 0.000 0.836 118 L CB 1.614 43.758 42.059 0.142 0.000 1.221 118 L HN -0.008 nan 8.230 nan 0.000 0.418 119 V N 1.388 121.355 119.914 0.089 0.000 0.595 119 V HA -0.479 3.641 4.120 0.001 0.000 0.092 119 V C 1.068 177.260 176.094 0.164 0.000 1.786 119 V CA 2.275 64.637 62.300 0.103 0.000 3.384 119 V CB -1.488 30.408 31.823 0.122 0.000 0.670 119 V HN 1.136 nan 8.190 nan 0.000 0.691 120 H N 0.028 119.134 119.070 0.061 0.000 2.741 120 H HA -0.050 4.506 4.556 0.001 0.000 0.305 120 H C 0.353 175.706 175.328 0.041 0.000 1.169 120 H CA 1.253 57.330 56.048 0.047 0.000 1.144 120 H CB -1.245 28.538 29.762 0.035 0.000 1.397 120 H HN 1.825 nan 8.280 nan 0.000 0.409 121 A N 0.616 123.406 122.820 -0.050 0.000 2.540 121 A HA 0.233 4.554 4.320 0.001 0.000 0.239 121 A C 1.172 178.654 177.584 -0.170 0.000 1.061 121 A CA 0.679 52.670 52.037 -0.077 0.000 0.758 121 A CB 0.358 19.348 19.000 -0.017 0.000 0.991 121 A HN 0.616 nan 8.150 nan 0.000 0.502 122 Q N 0.352 120.074 119.800 -0.131 0.000 2.179 122 Q HA 0.150 4.490 4.340 0.001 0.000 0.244 122 Q C 0.134 176.106 176.000 -0.046 0.000 0.808 122 Q CA 0.579 56.311 55.803 -0.119 0.000 0.955 122 Q CB 0.780 29.443 28.738 -0.126 0.000 1.141 122 Q HN 0.748 nan 8.270 nan 0.000 0.485 123 S N 0.344 116.031 115.700 -0.022 0.000 2.561 123 S HA 0.371 4.842 4.470 0.001 0.000 0.303 123 S C 0.415 175.030 174.600 0.024 0.000 1.110 123 S CA -0.540 57.669 58.200 0.015 0.000 1.034 123 S CB 1.141 64.362 63.200 0.035 0.000 1.010 123 S HN 0.105 nan 8.310 nan 0.000 0.482 124 I N 5.444 126.032 120.570 0.030 0.000 2.406 124 I HA 0.138 4.309 4.170 0.001 0.000 0.249 124 I C 1.704 177.898 176.117 0.128 0.000 1.122 124 I CA 1.230 62.554 61.300 0.040 0.000 1.431 124 I CB -0.251 37.760 38.000 0.018 0.000 1.087 124 I HN 0.838 nan 8.210 nan 0.000 0.424 125 L N 0.327 121.622 121.223 0.119 0.000 2.265 125 L HA -0.159 4.181 4.340 0.001 0.000 0.215 125 L C 2.506 179.551 176.870 0.291 0.000 1.117 125 L CA 1.191 56.147 54.840 0.193 0.000 0.782 125 L CB -0.747 41.367 42.059 0.092 0.000 0.914 125 L HN 0.332 nan 8.230 nan 0.000 0.441 126 A N -0.179 122.744 122.820 0.172 0.000 1.970 126 A HA -0.038 4.283 4.320 0.001 0.000 0.216 126 A C 2.174 179.829 177.584 0.120 0.000 1.170 126 A CA 0.832 52.948 52.037 0.132 0.000 0.645 126 A CB -0.354 18.694 19.000 0.080 0.000 0.816 126 A HN 0.320 nan 8.150 nan 0.000 0.447 127 I N -2.215 118.432 120.570 0.129 0.000 2.202 127 I HA -0.233 3.937 4.170 0.001 0.000 0.242 127 I C 2.410 178.611 176.117 0.140 0.000 1.091 127 I CA 1.462 62.827 61.300 0.109 0.000 1.368 127 I CB -0.352 37.704 38.000 0.094 0.000 1.058 127 I HN 0.717 nan 8.210 nan 0.000 0.410 128 W N 2.148 123.454 121.300 0.011 0.000 2.333 128 W HA -0.263 4.397 4.660 0.001 0.000 0.316 128 W C 2.602 179.127 176.519 0.010 0.000 1.215 128 W CA 2.103 59.455 57.345 0.012 0.000 1.278 128 W CB -0.415 29.054 29.460 0.015 0.000 1.154 128 W HN 0.103 nan 8.180 nan 0.000 0.486 129 A N 0.266 123.054 122.820 -0.054 0.000 1.859 129 A HA -0.289 4.031 4.320 0.001 0.000 0.217 129 A C 1.943 179.366 177.584 -0.269 0.000 1.198 129 A CA 3.156 55.001 52.037 -0.320 0.000 0.629 129 A CB -1.558 17.436 19.000 -0.009 0.000 0.830 129 A HN 0.376 nan 8.150 nan 0.000 0.446 130 T N -0.621 113.865 114.554 -0.113 0.000 2.684 130 T HA -0.213 4.137 4.350 0.001 0.000 0.267 130 T C 2.092 176.728 174.700 -0.108 0.000 1.036 130 T CA 1.692 63.743 62.100 -0.083 0.000 1.148 130 T CB -0.298 68.557 68.868 -0.022 0.000 0.863 130 T HN 0.640 nan 8.240 nan 0.000 0.436 131 Q N 0.330 120.065 119.800 -0.109 0.000 2.061 131 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 131 Q C 2.374 178.275 176.000 -0.165 0.000 0.984 131 Q CA 1.481 57.227 55.803 -0.094 0.000 0.846 131 Q CB -0.354 28.350 28.738 -0.057 0.000 0.902 131 Q HN 0.319 nan 8.270 nan 0.000 0.421 132 V N 0.698 120.418 119.914 -0.323 0.000 2.231 132 V HA -0.311 3.809 4.120 0.001 0.000 0.248 132 V C 2.245 178.197 176.094 -0.237 0.000 1.054 132 V CA 1.749 63.831 62.300 -0.364 0.000 1.015 132 V CB -0.490 30.937 31.823 -0.660 0.000 0.638 132 V HN 0.406 nan 8.190 nan 0.000 0.444 133 I N -0.725 119.715 120.570 -0.217 0.000 2.142 133 I HA -0.211 3.959 4.170 0.001 0.000 0.240 133 I C 2.268 178.319 176.117 -0.110 0.000 1.078 133 I CA 1.380 62.592 61.300 -0.147 0.000 1.343 133 I CB -1.100 36.831 38.000 -0.116 0.000 1.046 133 I HN 0.193 nan 8.210 nan 0.000 0.405 134 L N -1.047 120.127 121.223 -0.081 0.000 1.994 134 L HA -0.230 4.110 4.340 0.001 0.000 0.208 134 L C 2.577 179.420 176.870 -0.044 0.000 1.071 134 L CA 1.259 56.075 54.840 -0.040 0.000 0.745 134 L CB -0.523 41.532 42.059 -0.007 0.000 0.892 134 L HN 0.222 nan 8.230 nan 0.000 0.431 135 M N -0.220 119.354 119.600 -0.042 0.000 2.117 135 M HA -0.088 4.392 4.480 0.001 0.000 0.262 135 M C 2.393 178.648 176.300 -0.075 0.000 1.065 135 M CA 1.758 57.047 55.300 -0.020 0.000 1.114 135 M CB -1.972 30.621 32.600 -0.012 0.000 1.361 135 M HN 0.268 nan 8.290 nan 0.000 0.408 136 G N 0.001 108.733 108.800 -0.113 0.000 2.476 136 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 136 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 136 G C 1.662 176.439 174.900 -0.205 0.000 1.164 136 G CA 1.639 46.656 45.100 -0.139 0.000 0.768 136 G HN 0.553 nan 8.290 nan 0.000 0.560 137 A N 0.464 123.131 122.820 -0.254 0.000 1.841 137 A HA 0.053 4.374 4.320 0.001 0.000 0.214 137 A C 2.766 179.876 177.584 -0.790 0.000 1.195 137 A CA 2.915 54.645 52.037 -0.511 0.000 0.611 137 A CB -1.059 17.726 19.000 -0.358 0.000 0.835 137 A HN 0.982 nan 8.150 nan 0.000 0.443 138 V N -2.128 117.587 119.914 -0.332 0.000 2.407 138 V HA -0.205 3.915 4.120 0.001 0.000 0.248 138 V C 1.961 178.027 176.094 -0.048 0.000 1.055 138 V CA 2.378 64.648 62.300 -0.049 0.000 1.049 138 V CB -0.929 30.967 31.823 0.122 0.000 0.662 138 V HN 0.486 nan 8.190 nan 0.000 0.455 139 E N 1.399 121.552 120.200 -0.079 0.000 2.106 139 E HA -0.073 4.277 4.350 0.001 0.000 0.192 139 E C 2.334 178.895 176.600 -0.066 0.000 0.984 139 E CA 1.499 57.877 56.400 -0.036 0.000 0.806 139 E CB -0.736 28.951 29.700 -0.022 0.000 0.750 139 E HN 0.717 nan 8.360 nan 0.000 0.458 140 G N 0.551 109.253 108.800 -0.164 0.000 2.459 140 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 140 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 140 G C 1.500 176.384 174.900 -0.027 0.000 1.183 140 G CA 0.899 45.914 45.100 -0.141 0.000 0.776 140 G HN 0.317 nan 8.290 nan 0.000 0.552 141 Y N 0.323 120.631 120.300 0.014 0.000 2.139 141 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 141 Y C 3.136 179.046 175.900 0.017 0.000 1.179 141 Y CA 1.320 59.435 58.100 0.025 0.000 1.161 141 Y CB -0.178 38.310 38.460 0.047 0.000 0.970 141 Y HN 0.077 nan 8.280 nan 0.000 0.511 142 R N 0.429 121.018 120.500 0.148 0.000 2.105 142 R HA -0.195 4.145 4.340 0.001 0.000 0.239 142 R C 1.861 178.178 176.300 0.029 0.000 1.135 142 R CA 1.700 57.829 56.100 0.049 0.000 0.967 142 R CB -0.152 30.148 30.300 0.001 0.000 0.861 142 R HN 0.354 nan 8.270 nan 0.000 0.442 143 I N -1.001 119.587 120.570 0.030 0.000 2.480 143 I HA -0.033 4.138 4.170 0.001 0.000 0.251 143 I C 2.105 178.240 176.117 0.030 0.000 1.124 143 I CA 1.078 62.388 61.300 0.016 0.000 1.444 143 I CB -0.721 37.281 38.000 0.003 0.000 1.098 143 I HN 0.172 nan 8.210 nan 0.000 0.428 144 A N -0.007 122.846 122.820 0.055 0.000 2.108 144 A HA 0.552 4.872 4.320 0.001 0.000 0.206 144 A C 1.201 178.828 177.584 0.072 0.000 1.212 144 A CA 0.717 52.788 52.037 0.057 0.000 0.843 144 A CB 0.157 19.192 19.000 0.058 0.000 0.902 144 A HN 0.499 nan 8.150 nan 0.000 0.477 145 G N -3.052 105.813 108.800 0.108 0.000 2.384 145 G HA2 0.499 4.459 3.960 0.001 0.000 0.668 145 G HA3 0.499 4.459 3.960 0.001 0.000 0.668 145 G C 0.103 175.080 174.900 0.128 0.000 1.280 145 G CA -0.141 45.017 45.100 0.097 0.000 0.992 145 G HN 1.884 nan 8.290 nan 0.000 0.512 146 G N -1.762 107.038 108.800 -0.001 0.000 2.498 146 G HA2 0.683 4.643 3.960 0.001 0.000 0.181 146 G HA3 0.683 4.643 3.960 0.001 0.000 0.181 146 G C -2.107 172.613 174.900 -0.300 0.000 1.169 146 G CA 0.908 45.882 45.100 -0.210 0.000 0.992 146 G HN 0.836 nan 8.290 nan 0.000 0.490 147 P HA 0.171 nan 4.420 nan 0.000 0.219 147 P C 1.648 178.821 177.300 -0.210 0.000 1.150 147 P CA 0.717 63.625 63.100 -0.320 0.000 0.814 147 P CB 0.144 31.625 31.700 -0.366 0.000 0.787 148 L N -1.966 119.141 121.223 -0.193 0.000 2.612 148 L HA 0.327 4.667 4.340 0.001 0.000 0.230 148 L C 0.853 177.686 176.870 -0.062 0.000 1.140 148 L CA 0.059 54.819 54.840 -0.133 0.000 0.896 148 L CB -0.657 41.324 42.059 -0.130 0.000 1.065 148 L HN 0.106 nan 8.230 nan 0.000 0.447 149 G N 0.768 109.541 108.800 -0.044 0.000 2.357 149 G HA2 -0.068 3.892 3.960 0.001 0.000 0.643 149 G HA3 -0.068 3.892 3.960 0.001 0.000 0.643 149 G C -0.916 173.999 174.900 0.025 0.000 1.358 149 G CA -0.771 44.327 45.100 -0.004 0.000 0.986 149 G HN 0.228 nan 8.290 nan 0.000 0.620 150 E N -0.930 119.285 120.200 0.025 0.000 2.318 150 E HA 0.592 4.942 4.350 0.001 0.000 0.265 150 E C -0.141 176.488 176.600 0.049 0.000 1.069 150 E CA -0.984 55.436 56.400 0.034 0.000 0.893 150 E CB 1.843 31.556 29.700 0.022 0.000 1.076 150 E HN 0.463 nan 8.360 nan 0.000 0.414 151 V N 3.926 123.869 119.914 0.047 0.000 2.397 151 V HA -0.016 4.104 4.120 0.001 0.000 0.262 151 V C 0.787 176.905 176.094 0.040 0.000 1.047 151 V CA -0.055 62.272 62.300 0.045 0.000 1.003 151 V CB 0.614 32.458 31.823 0.035 0.000 1.037 151 V HN 0.722 nan 8.190 nan 0.000 0.480 152 V N 2.318 122.261 119.914 0.049 0.000 2.690 152 V HA 0.242 4.362 4.120 0.001 0.000 0.240 152 V C 0.652 176.781 176.094 0.059 0.000 1.078 152 V CA 0.540 62.870 62.300 0.050 0.000 1.102 152 V CB 0.123 31.978 31.823 0.053 0.000 0.800 152 V HN 0.787 nan 8.190 nan 0.000 0.479 153 D N -0.105 120.339 120.400 0.072 0.000 2.502 153 D HA 0.325 4.966 4.640 0.001 0.000 0.249 153 D C -2.196 174.119 176.300 0.024 0.000 1.092 153 D CA -1.711 52.336 54.000 0.079 0.000 0.839 153 D CB 2.843 43.742 40.800 0.165 0.000 1.264 153 D HN -0.058 nan 8.370 nan 0.000 0.511 154 P HA 0.047 nan 4.420 nan 0.000 0.218 154 P C 1.273 178.477 177.300 -0.159 0.000 1.149 154 P CA 0.797 63.851 63.100 -0.078 0.000 0.817 154 P CB 0.620 32.271 31.700 -0.083 0.000 0.785 155 L N -4.016 117.033 121.223 -0.290 0.000 2.642 155 L HA 0.144 4.484 4.340 0.001 0.000 0.233 155 L C 0.528 177.091 176.870 -0.512 0.000 1.077 155 L CA 0.271 54.796 54.840 -0.524 0.000 0.879 155 L CB 0.167 41.686 42.059 -0.901 0.000 1.151 155 L HN -0.077 nan 8.230 nan 0.000 0.495 156 Y N 0.065 120.409 120.300 0.073 0.000 2.525 156 Y HA 0.237 4.787 4.550 0.001 0.000 0.365 156 Y C -1.316 174.644 175.900 0.100 0.000 0.929 156 Y CA -1.762 56.422 58.100 0.140 0.000 1.196 156 Y CB 0.005 38.658 38.460 0.322 0.000 1.232 156 Y HN 0.003 nan 8.280 nan 0.000 0.613 157 P HA -0.184 nan 4.420 nan 0.000 0.215 157 P C 1.273 178.677 177.300 0.173 0.000 1.163 157 P CA 2.143 65.334 63.100 0.151 0.000 0.894 157 P CB 0.434 32.223 31.700 0.147 0.000 0.791 158 G N -1.284 107.638 108.800 0.203 0.000 2.525 158 G HA2 0.038 3.998 3.960 0.001 0.000 0.248 158 G HA3 0.038 3.998 3.960 0.001 0.000 0.248 158 G C 0.734 175.702 174.900 0.114 0.000 1.238 158 G CA 0.346 45.513 45.100 0.112 0.000 0.926 158 G HN 0.671 nan 8.290 nan 0.000 0.574 159 G N -1.425 107.384 108.800 0.015 0.000 2.686 159 G HA2 -0.194 3.766 3.960 0.001 0.000 0.329 159 G HA3 -0.194 3.766 3.960 0.001 0.000 0.329 159 G C 1.783 176.628 174.900 -0.092 0.000 1.187 159 G CA 2.479 47.561 45.100 -0.029 0.000 0.965 159 G HN 2.221 nan 8.290 nan 0.000 0.549 160 S N 0.640 116.223 115.700 -0.196 0.000 2.447 160 S HA 0.116 4.586 4.470 0.001 0.000 0.233 160 S C 1.839 176.120 174.600 -0.532 0.000 1.006 160 S CA 1.967 59.920 58.200 -0.412 0.000 0.957 160 S CB -0.229 62.610 63.200 -0.602 0.000 0.773 160 S HN 0.442 nan 8.310 nan 0.000 0.507 161 F N 0.816 120.750 119.950 -0.026 0.000 2.746 161 F HA 0.254 4.781 4.527 0.001 0.000 0.297 161 F C 0.974 176.759 175.800 -0.024 0.000 1.113 161 F CA -0.113 57.874 58.000 -0.020 0.000 1.367 161 F CB 0.304 39.300 39.000 -0.007 0.000 1.111 161 F HN 0.028 nan 8.300 nan 0.000 0.590 162 D N 0.825 121.268 120.400 0.072 0.000 2.683 162 D HA 0.191 4.832 4.640 0.001 0.000 0.309 162 D C -1.697 174.582 176.300 -0.035 0.000 1.238 162 D CA -2.255 51.750 54.000 0.008 0.000 0.936 162 D CB 0.408 41.184 40.800 -0.042 0.000 1.001 162 D HN -0.019 nan 8.370 nan 0.000 0.505 163 P HA -0.024 nan 4.420 nan 0.000 0.229 163 P C 1.216 178.490 177.300 -0.043 0.000 1.160 163 P CA 0.364 63.430 63.100 -0.057 0.000 0.777 163 P CB 0.543 32.203 31.700 -0.067 0.000 0.814 164 L N -1.580 119.624 121.223 -0.033 0.000 2.607 164 L HA 0.271 4.611 4.340 0.001 0.000 0.228 164 L C 1.539 178.388 176.870 -0.034 0.000 1.123 164 L CA 0.625 55.448 54.840 -0.028 0.000 0.890 164 L CB -0.845 41.204 42.059 -0.017 0.000 1.103 164 L HN 0.076 nan 8.230 nan 0.000 0.468 165 G N 0.713 109.484 108.800 -0.048 0.000 2.166 165 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 165 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 165 G C 0.959 175.821 174.900 -0.063 0.000 0.986 165 G CA 0.639 45.702 45.100 -0.062 0.000 0.683 165 G HN 0.358 nan 8.290 nan 0.000 0.527 166 L N -0.697 120.497 121.223 -0.048 0.000 2.089 166 L HA -0.052 4.288 4.340 0.001 0.000 0.213 166 L C 2.860 179.704 176.870 -0.042 0.000 1.079 166 L CA 2.188 57.011 54.840 -0.029 0.000 0.758 166 L CB -0.334 41.722 42.059 -0.005 0.000 0.891 166 L HN 0.511 nan 8.230 nan 0.000 0.433 167 A N -1.856 120.889 122.820 -0.126 0.000 2.460 167 A HA 0.051 4.372 4.320 0.001 0.000 0.258 167 A C 1.280 178.667 177.584 -0.328 0.000 1.300 167 A CA -0.104 51.785 52.037 -0.247 0.000 0.913 167 A CB -0.195 18.435 19.000 -0.617 0.000 1.031 167 A HN 0.184 nan 8.150 nan 0.000 0.512 168 D N 0.540 120.832 120.400 -0.180 0.000 2.219 168 D HA -0.078 4.563 4.640 0.001 0.000 0.205 168 D C 0.053 176.304 176.300 -0.082 0.000 0.970 168 D CA 1.005 54.922 54.000 -0.140 0.000 0.851 168 D CB 0.054 40.801 40.800 -0.089 0.000 0.943 168 D HN 0.550 nan 8.370 nan 0.000 0.488 169 D N -0.505 119.871 120.400 -0.041 0.000 2.317 169 D HA 0.112 4.753 4.640 0.001 0.000 0.234 169 D C -1.627 174.708 176.300 0.059 0.000 1.112 169 D CA -2.043 51.960 54.000 0.005 0.000 0.840 169 D CB 1.883 42.691 40.800 0.012 0.000 1.078 169 D HN -0.196 nan 8.370 nan 0.000 0.486 170 P HA -0.251 nan 4.420 nan 0.000 0.212 170 P C 1.047 178.399 177.300 0.087 0.000 1.174 170 P CA 1.247 64.408 63.100 0.101 0.000 0.934 170 P CB 0.170 31.892 31.700 0.038 0.000 0.791 171 E N -0.873 119.350 120.200 0.038 0.000 2.147 171 E HA -0.242 4.109 4.350 0.001 0.000 0.199 171 E C 1.999 178.639 176.600 0.067 0.000 1.005 171 E CA 1.657 58.073 56.400 0.027 0.000 0.810 171 E CB -0.522 29.192 29.700 0.022 0.000 0.736 171 E HN 0.208 nan 8.360 nan 0.000 0.460 172 A N 0.488 123.362 122.820 0.089 0.000 1.970 172 A HA -0.119 4.201 4.320 0.001 0.000 0.216 172 A C 1.852 179.535 177.584 0.164 0.000 1.170 172 A CA 0.557 52.657 52.037 0.105 0.000 0.645 172 A CB -0.437 18.610 19.000 0.079 0.000 0.816 172 A HN 0.267 nan 8.150 nan 0.000 0.447 173 F N 1.339 121.271 119.950 -0.031 0.000 2.146 173 F HA -0.002 4.525 4.527 0.001 0.000 0.298 173 F C 2.506 178.275 175.800 -0.052 0.000 1.096 173 F CA 0.562 58.523 58.000 -0.064 0.000 1.275 173 F CB -0.920 38.028 39.000 -0.088 0.000 1.008 173 F HN 0.258 nan 8.300 nan 0.000 0.480 174 A N 0.040 122.822 122.820 -0.063 0.000 1.917 174 A HA -0.271 4.049 4.320 0.001 0.000 0.219 174 A C 2.331 180.000 177.584 0.141 0.000 1.182 174 A CA 2.066 54.053 52.037 -0.084 0.000 0.633 174 A CB -1.047 17.861 19.000 -0.152 0.000 0.819 174 A HN 0.528 nan 8.150 nan 0.000 0.448 175 E N -0.521 119.759 120.200 0.134 0.000 2.047 175 E HA -0.133 4.217 4.350 0.001 0.000 0.191 175 E C 2.057 178.660 176.600 0.004 0.000 0.987 175 E CA 1.139 57.611 56.400 0.120 0.000 0.799 175 E CB -0.188 29.594 29.700 0.137 0.000 0.752 175 E HN 0.659 nan 8.360 nan 0.000 0.449 176 L N 0.818 122.056 121.223 0.025 0.000 2.046 176 L HA -0.201 4.140 4.340 0.001 0.000 0.208 176 L C 2.540 179.383 176.870 -0.044 0.000 1.077 176 L CA 1.194 56.043 54.840 0.015 0.000 0.747 176 L CB -0.362 41.758 42.059 0.100 0.000 0.896 176 L HN 0.007 nan 8.230 nan 0.000 0.432 177 K N -0.299 120.016 120.400 -0.141 0.000 2.160 177 K HA -0.183 4.137 4.320 0.001 0.000 0.206 177 K C 1.999 178.542 176.600 -0.096 0.000 1.047 177 K CA 1.363 57.533 56.287 -0.196 0.000 0.930 177 K CB -0.265 32.011 32.500 -0.373 0.000 0.720 177 K HN 0.186 nan 8.250 nan 0.000 0.450 178 V N 1.476 121.307 119.914 -0.140 0.000 2.535 178 V HA -0.167 3.953 4.120 0.001 0.000 0.246 178 V C 1.960 177.901 176.094 -0.254 0.000 1.045 178 V CA 1.452 63.600 62.300 -0.254 0.000 1.058 178 V CB -0.233 31.300 31.823 -0.483 0.000 0.689 178 V HN 0.276 nan 8.190 nan 0.000 0.461 179 K N 0.092 120.375 120.400 -0.196 0.000 2.097 179 K HA -0.205 4.115 4.320 0.001 0.000 0.205 179 K C 2.125 178.673 176.600 -0.086 0.000 1.050 179 K CA 1.537 57.736 56.287 -0.147 0.000 0.938 179 K CB -0.095 32.354 32.500 -0.085 0.000 0.718 179 K HN 0.532 nan 8.250 nan 0.000 0.442 180 E N 1.516 121.687 120.200 -0.049 0.000 2.031 180 E HA -0.158 4.192 4.350 0.001 0.000 0.193 180 E C 2.102 178.696 176.600 -0.009 0.000 0.994 180 E CA 0.783 57.179 56.400 -0.007 0.000 0.800 180 E CB 0.024 29.750 29.700 0.043 0.000 0.752 180 E HN 0.190 nan 8.360 nan 0.000 0.447 181 L N 0.609 121.825 121.223 -0.012 0.000 2.079 181 L HA -0.206 4.135 4.340 0.001 0.000 0.210 181 L C 2.547 179.402 176.870 -0.026 0.000 1.081 181 L CA 1.255 56.094 54.840 -0.002 0.000 0.752 181 L CB -0.262 41.804 42.059 0.013 0.000 0.896 181 L HN 0.155 nan 8.230 nan 0.000 0.433 182 K N -0.489 119.870 120.400 -0.069 0.000 2.103 182 K HA -0.093 4.227 4.320 0.001 0.000 0.204 182 K C 1.689 178.249 176.600 -0.067 0.000 1.052 182 K CA 0.910 57.148 56.287 -0.081 0.000 0.945 182 K CB -0.250 32.169 32.500 -0.135 0.000 0.722 182 K HN 0.455 nan 8.250 nan 0.000 0.443 183 N N 0.568 119.233 118.700 -0.058 0.000 2.270 183 N HA -0.090 4.651 4.740 0.001 0.000 0.181 183 N C 1.934 177.423 175.510 -0.036 0.000 1.016 183 N CA 1.017 54.039 53.050 -0.046 0.000 0.870 183 N CB 0.015 38.479 38.487 -0.037 0.000 0.979 183 N HN 0.271 nan 8.380 nan 0.000 0.431 184 G N 1.371 110.157 108.800 -0.024 0.000 2.394 184 G HA2 -0.192 3.768 3.960 0.001 0.000 0.214 184 G HA3 -0.192 3.768 3.960 0.001 0.000 0.214 184 G C 1.659 176.558 174.900 -0.002 0.000 1.176 184 G CA 0.242 45.337 45.100 -0.007 0.000 0.786 184 G HN 0.246 nan 8.290 nan 0.000 0.533 185 R N -0.553 119.943 120.500 -0.006 0.000 2.152 185 R HA 0.005 4.345 4.340 0.001 0.000 0.232 185 R C 2.378 178.684 176.300 0.009 0.000 1.117 185 R CA 0.895 56.998 56.100 0.005 0.000 0.981 185 R CB -0.324 29.968 30.300 -0.013 0.000 0.870 185 R HN 0.382 nan 8.270 nan 0.000 0.451 186 L N 0.181 121.384 121.223 -0.032 0.000 2.072 186 L HA 0.030 4.371 4.340 0.001 0.000 0.205 186 L C 2.129 178.994 176.870 -0.009 0.000 1.079 186 L CA 1.786 56.598 54.840 -0.047 0.000 0.752 186 L CB -0.519 41.496 42.059 -0.074 0.000 0.906 186 L HN 0.074 nan 8.230 nan 0.000 0.436 187 A N -0.581 122.216 122.820 -0.039 0.000 1.898 187 A HA -0.179 4.141 4.320 0.001 0.000 0.216 187 A C 2.270 179.791 177.584 -0.105 0.000 1.181 187 A CA 1.924 53.906 52.037 -0.093 0.000 0.620 187 A CB -0.521 18.427 19.000 -0.085 0.000 0.819 187 A HN 0.518 nan 8.150 nan 0.000 0.442 188 M N -2.102 117.483 119.600 -0.026 0.000 2.067 188 M HA -0.111 4.369 4.480 0.001 0.000 0.260 188 M C 2.162 178.457 176.300 -0.007 0.000 1.069 188 M CA 1.925 57.214 55.300 -0.019 0.000 1.117 188 M CB -0.489 32.122 32.600 0.019 0.000 1.334 188 M HN 0.528 nan 8.290 nan 0.000 0.407 189 F N 0.869 120.765 119.950 -0.091 0.000 2.091 189 F HA -0.275 4.253 4.527 0.001 0.000 0.299 189 F C 2.467 178.230 175.800 -0.062 0.000 1.103 189 F CA 2.032 60.006 58.000 -0.043 0.000 1.228 189 F CB -0.115 38.862 39.000 -0.038 0.000 0.984 189 F HN 0.064 nan 8.300 nan 0.000 0.477 190 S N 0.032 115.782 115.700 0.084 0.000 2.383 190 S HA -0.219 4.252 4.470 0.001 0.000 0.227 190 S C 1.826 176.099 174.600 -0.545 0.000 1.026 190 S CA 1.338 59.443 58.200 -0.158 0.000 0.981 190 S CB -0.400 62.644 63.200 -0.261 0.000 0.818 190 S HN 0.359 nan 8.310 nan 0.000 0.472 191 M N 1.110 120.339 119.600 -0.619 0.000 2.080 191 M HA -0.030 4.451 4.480 0.001 0.000 0.260 191 M C 1.710 177.523 176.300 -0.812 0.000 1.068 191 M CA 1.324 56.093 55.300 -0.886 0.000 1.109 191 M CB -0.711 31.481 32.600 -0.680 0.000 1.342 191 M HN 0.309 nan 8.290 nan 0.000 0.405 192 F N 0.049 119.661 119.950 -0.564 0.000 2.126 192 F HA -0.080 4.447 4.527 0.001 0.000 0.299 192 F C 2.035 177.689 175.800 -0.245 0.000 1.096 192 F CA 1.904 59.694 58.000 -0.350 0.000 1.255 192 F CB -1.085 37.734 39.000 -0.302 0.000 0.997 192 F HN 0.203 nan 8.300 nan 0.000 0.479 193 G N -0.519 108.134 108.800 -0.245 0.000 2.418 193 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 193 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 193 G C 1.649 176.553 174.900 0.008 0.000 1.158 193 G CA 0.720 45.724 45.100 -0.160 0.000 0.771 193 G HN 0.321 nan 8.290 nan 0.000 0.545 194 F N 0.769 120.569 119.950 -0.251 0.000 2.120 194 F HA 0.012 4.539 4.527 0.000 0.000 0.300 194 F C 2.444 178.306 175.800 0.103 0.000 1.095 194 F CA 0.242 58.163 58.000 -0.132 0.000 1.249 194 F CB -0.936 37.792 39.000 -0.452 0.000 0.995 194 F HN 0.065 nan 8.300 nan 0.000 0.480 195 F N -0.245 119.800 119.950 0.159 0.000 2.102 195 F HA -0.144 4.384 4.527 0.001 0.000 0.298 195 F C 2.518 178.264 175.800 -0.090 0.000 1.105 195 F CA 0.823 58.878 58.000 0.092 0.000 1.239 195 F CB -1.640 37.346 39.000 -0.024 0.000 0.991 195 F HN -0.245 nan 8.300 nan 0.000 0.474 196 V N -0.443 119.419 119.914 -0.087 0.000 2.427 196 V HA -0.261 3.859 4.120 0.001 0.000 0.248 196 V C 2.274 178.261 176.094 -0.178 0.000 1.051 196 V CA 1.634 63.791 62.300 -0.239 0.000 1.048 196 V CB -0.856 30.701 31.823 -0.444 0.000 0.666 196 V HN 0.316 nan 8.190 nan 0.000 0.456 197 Q N -0.114 119.623 119.800 -0.106 0.000 2.046 197 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 197 Q C 2.476 178.400 176.000 -0.126 0.000 0.975 197 Q CA 1.754 57.488 55.803 -0.116 0.000 0.836 197 Q CB -0.438 28.278 28.738 -0.036 0.000 0.896 197 Q HN 0.654 nan 8.270 nan 0.000 0.428 198 A N 0.817 123.602 122.820 -0.057 0.000 1.883 198 A HA -0.221 4.099 4.320 0.001 0.000 0.217 198 A C 2.030 179.369 177.584 -0.408 0.000 1.186 198 A CA 1.354 53.197 52.037 -0.323 0.000 0.624 198 A CB -0.750 17.937 19.000 -0.521 0.000 0.822 198 A HN 0.357 nan 8.150 nan 0.000 0.444 199 I N -0.900 119.512 120.570 -0.263 0.000 2.179 199 I HA -0.216 3.955 4.170 0.001 0.000 0.242 199 I C 2.390 178.442 176.117 -0.109 0.000 1.088 199 I CA 1.244 62.420 61.300 -0.205 0.000 1.357 199 I CB -0.117 37.782 38.000 -0.170 0.000 1.051 199 I HN 0.194 nan 8.210 nan 0.000 0.409 200 V N 0.313 120.137 119.914 -0.151 0.000 2.273 200 V HA -0.233 3.887 4.120 0.001 0.000 0.242 200 V C 2.646 178.575 176.094 -0.275 0.000 1.035 200 V CA 2.375 64.614 62.300 -0.102 0.000 1.013 200 V CB -0.821 30.847 31.823 -0.259 0.000 0.652 200 V HN 0.614 nan 8.190 nan 0.000 0.452 201 T N -2.127 112.168 114.554 -0.431 0.000 2.896 201 T HA 0.103 4.453 4.350 0.001 0.000 0.263 201 T C 1.671 176.319 174.700 -0.086 0.000 1.050 201 T CA 1.413 63.284 62.100 -0.382 0.000 1.140 201 T CB -0.048 68.655 68.868 -0.275 0.000 0.877 201 T HN 1.146 nan 8.240 nan 0.000 0.457 202 G N 1.282 110.017 108.800 -0.107 0.000 2.148 202 G HA2 -0.226 3.734 3.960 0.001 0.000 0.254 202 G HA3 -0.226 3.734 3.960 0.001 0.000 0.254 202 G C -0.037 174.934 174.900 0.119 0.000 0.981 202 G CA 0.536 45.605 45.100 -0.052 0.000 0.670 202 G HN 0.775 nan 8.290 nan 0.000 0.528 203 K N -0.517 119.962 120.400 0.131 0.000 2.395 203 K HA 0.640 4.961 4.320 0.001 0.000 0.245 203 K C 0.848 177.570 176.600 0.204 0.000 1.017 203 K CA -0.497 55.888 56.287 0.163 0.000 0.852 203 K CB 1.421 33.974 32.500 0.089 0.000 1.311 203 K HN 0.318 nan 8.250 nan 0.000 0.452 204 G N 1.148 109.987 108.800 0.066 0.000 2.554 204 G HA2 0.079 4.039 3.960 0.001 0.000 0.238 204 G HA3 0.079 4.039 3.960 0.001 0.000 0.238 204 G C -1.630 173.287 174.900 0.028 0.000 1.259 204 G CA -0.944 44.162 45.100 0.010 0.000 0.843 204 G HN 0.333 nan 8.290 nan 0.000 0.582 205 P HA -0.030 nan 4.420 nan 0.000 0.233 205 P C 1.607 178.861 177.300 -0.077 0.000 1.167 205 P CA 0.600 63.609 63.100 -0.151 0.000 0.770 205 P CB 0.343 31.641 31.700 -0.670 0.000 0.837 206 L N -0.476 120.718 121.223 -0.048 0.000 2.298 206 L HA 0.085 4.425 4.340 0.001 0.000 0.209 206 L C 2.527 179.407 176.870 0.016 0.000 1.084 206 L CA 0.849 55.687 54.840 -0.003 0.000 0.816 206 L CB -0.486 41.567 42.059 -0.010 0.000 0.967 206 L HN -0.048 nan 8.230 nan 0.000 0.460 207 E N 0.258 120.464 120.200 0.010 0.000 2.478 207 E HA -0.137 4.213 4.350 0.001 0.000 0.198 207 E C 1.491 178.124 176.600 0.056 0.000 1.046 207 E CA 0.465 56.882 56.400 0.028 0.000 0.870 207 E CB 0.180 29.891 29.700 0.019 0.000 0.818 207 E HN 0.524 nan 8.360 nan 0.000 0.527 208 N N -0.428 118.306 118.700 0.056 0.000 2.336 208 N HA -0.081 4.659 4.740 0.001 0.000 0.177 208 N C 1.614 177.192 175.510 0.113 0.000 1.018 208 N CA 0.110 53.207 53.050 0.079 0.000 0.878 208 N CB 0.137 38.651 38.487 0.045 0.000 0.997 208 N HN 0.071 nan 8.380 nan 0.000 0.433 209 L N 1.504 122.786 121.223 0.099 0.000 2.056 209 L HA 0.052 4.392 4.340 0.001 0.000 0.207 209 L C 2.124 179.072 176.870 0.130 0.000 1.078 209 L CA 1.352 56.272 54.840 0.133 0.000 0.749 209 L CB -0.793 41.329 42.059 0.104 0.000 0.901 209 L HN 0.052 nan 8.230 nan 0.000 0.433 210 A N -0.969 121.904 122.820 0.089 0.000 1.930 210 A HA -0.182 4.138 4.320 0.001 0.000 0.217 210 A C 1.934 179.565 177.584 0.077 0.000 1.175 210 A CA 1.810 53.888 52.037 0.069 0.000 0.627 210 A CB -0.654 18.375 19.000 0.048 0.000 0.815 210 A HN 0.503 nan 8.150 nan 0.000 0.443 211 D N -1.790 118.670 120.400 0.100 0.000 2.162 211 D HA -0.058 4.582 4.640 0.001 0.000 0.203 211 D C 1.750 178.139 176.300 0.148 0.000 0.967 211 D CA 1.463 55.529 54.000 0.109 0.000 0.840 211 D CB -0.413 40.457 40.800 0.117 0.000 0.972 211 D HN 0.664 nan 8.370 nan 0.000 0.482 212 H N 0.848 119.960 119.070 0.070 0.000 2.326 212 H HA 0.073 4.630 4.556 0.001 0.000 0.301 212 H C 2.027 177.391 175.328 0.060 0.000 1.081 212 H CA 1.159 57.251 56.048 0.073 0.000 1.334 212 H CB -0.454 29.355 29.762 0.078 0.000 1.385 212 H HN 0.009 nan 8.280 nan 0.000 0.504 213 L N -0.171 121.037 121.223 -0.025 0.000 2.191 213 L HA -0.106 4.235 4.340 0.001 0.000 0.212 213 L C 2.578 179.406 176.870 -0.070 0.000 1.103 213 L CA 0.962 55.738 54.840 -0.107 0.000 0.769 213 L CB -0.715 41.338 42.059 -0.011 0.000 0.908 213 L HN 0.435 nan 8.230 nan 0.000 0.438 214 A N -1.402 121.408 122.820 -0.017 0.000 2.066 214 A HA -0.152 4.168 4.320 0.001 0.000 0.218 214 A C 0.921 178.496 177.584 -0.015 0.000 1.157 214 A CA 1.363 53.397 52.037 -0.005 0.000 0.670 214 A CB -0.036 18.974 19.000 0.017 0.000 0.804 214 A HN 0.374 nan 8.150 nan 0.000 0.453 215 D N -2.709 117.674 120.400 -0.028 0.000 3.602 215 D HA 0.175 4.815 4.640 0.001 0.000 0.275 215 D C -2.306 173.975 176.300 -0.032 0.000 1.348 215 D CA -0.989 53.000 54.000 -0.018 0.000 0.768 215 D CB 0.339 41.149 40.800 0.017 0.000 1.373 215 D HN -0.035 nan 8.370 nan 0.000 0.683 216 P HA -0.222 nan 4.420 nan 0.000 0.221 216 P C 1.544 178.895 177.300 0.086 0.000 1.153 216 P CA 1.563 64.482 63.100 -0.301 0.000 0.858 216 P CB 0.274 31.783 31.700 -0.319 0.000 0.783 217 V N -1.702 118.250 119.914 0.064 0.000 3.052 217 V HA -0.069 4.052 4.120 0.001 0.000 0.254 217 V C 2.042 178.204 176.094 0.113 0.000 1.100 217 V CA 1.925 64.285 62.300 0.101 0.000 1.112 217 V CB -0.584 31.273 31.823 0.056 0.000 0.738 217 V HN 0.066 nan 8.190 nan 0.000 0.469 218 N N 0.252 119.009 118.700 0.095 0.000 2.407 218 N HA 0.045 4.785 4.740 0.001 0.000 0.182 218 N C -0.196 175.374 175.510 0.100 0.000 1.079 218 N CA 0.252 53.351 53.050 0.082 0.000 0.882 218 N CB 0.350 38.863 38.487 0.044 0.000 1.106 218 N HN 0.524 nan 8.380 nan 0.000 0.461 219 N N 2.265 121.050 118.700 0.141 0.000 2.949 219 N HA 0.154 4.894 4.740 0.001 0.000 0.243 219 N C -0.843 174.836 175.510 0.282 0.000 1.113 219 N CA -0.138 53.013 53.050 0.168 0.000 0.980 219 N CB 0.379 38.958 38.487 0.153 0.000 1.256 219 N HN 0.399 nan 8.380 nan 0.000 0.508 220 N N -1.614 117.218 118.700 0.221 0.000 3.243 220 N HA 0.475 5.215 4.740 0.001 0.000 0.280 220 N C 0.585 176.209 175.510 0.191 0.000 1.545 220 N CA -0.858 52.296 53.050 0.174 0.000 0.854 220 N CB 0.183 38.781 38.487 0.185 0.000 1.612 220 N HN -0.058 nan 8.380 nan 0.000 0.577 221 A N -0.576 122.278 122.820 0.057 0.000 1.940 221 A HA -0.104 4.216 4.320 0.001 0.000 0.219 221 A C 1.395 179.015 177.584 0.060 0.000 1.176 221 A CA 1.264 53.322 52.037 0.034 0.000 0.631 221 A CB -1.355 17.491 19.000 -0.256 0.000 0.814 221 A HN 0.733 nan 8.150 nan 0.000 0.446 222 W N 1.105 122.485 121.300 0.133 0.000 2.350 222 W HA -0.210 4.451 4.660 0.000 0.000 0.289 222 W C 2.691 179.243 176.519 0.055 0.000 1.215 222 W CA 1.408 58.807 57.345 0.090 0.000 1.236 222 W CB -0.243 29.254 29.460 0.062 0.000 1.130 222 W HN 0.484 nan 8.180 nan 0.000 0.541 223 S N -1.323 114.494 115.700 0.196 0.000 2.442 223 S HA -0.210 4.261 4.470 0.001 0.000 0.236 223 S C 0.994 175.508 174.600 -0.143 0.000 1.007 223 S CA 0.913 59.093 58.200 -0.032 0.000 0.965 223 S CB -0.875 62.209 63.200 -0.193 0.000 0.773 223 S HN 0.398 nan 8.310 nan 0.000 0.504 224 Y N 1.175 121.538 120.300 0.104 0.000 2.457 224 Y HA 0.552 5.102 4.550 0.001 0.000 0.263 224 Y C 2.334 178.315 175.900 0.134 0.000 1.164 224 Y CA -0.211 57.946 58.100 0.095 0.000 1.274 224 Y CB -0.418 38.099 38.460 0.095 0.000 1.097 224 Y HN 0.319 nan 8.280 nan 0.000 0.523 225 A N 0.176 123.157 122.820 0.268 0.000 1.972 225 A HA -0.220 4.100 4.320 0.001 0.000 0.219 225 A C 2.307 180.020 177.584 0.215 0.000 1.169 225 A CA 2.298 54.494 52.037 0.265 0.000 0.635 225 A CB -0.987 18.245 19.000 0.387 0.000 0.810 225 A HN 0.449 nan 8.150 nan 0.000 0.446 226 T N -2.584 112.064 114.554 0.158 0.000 3.081 226 T HA 0.059 4.410 4.350 0.001 0.000 0.255 226 T C 0.614 175.360 174.700 0.076 0.000 1.113 226 T CA -0.021 62.143 62.100 0.106 0.000 1.082 226 T CB -0.401 68.504 68.868 0.062 0.000 0.939 226 T HN 0.260 nan 8.240 nan 0.000 0.506 227 N N 1.402 120.146 118.700 0.074 0.000 2.444 227 N HA 0.338 5.079 4.740 0.001 0.000 0.255 227 N C -0.086 175.440 175.510 0.027 0.000 1.255 227 N CA -0.432 52.568 53.050 -0.083 0.000 0.933 227 N CB -0.160 38.212 38.487 -0.192 0.000 1.143 227 N HN 0.372 nan 8.380 nan 0.000 0.453 228 F N -2.511 117.461 119.950 0.036 0.000 2.965 228 F HA -0.218 4.309 4.527 0.001 0.000 0.287 228 F C -0.433 175.380 175.800 0.023 0.000 0.790 228 F CA -0.154 57.859 58.000 0.021 0.000 1.279 228 F CB -1.654 37.355 39.000 0.015 0.000 1.409 228 F HN 0.069 nan 8.300 nan 0.000 0.446 229 V N 0.601 120.588 119.914 0.121 0.000 2.435 229 V HA 0.468 4.589 4.120 0.001 0.000 0.290 229 V C -1.410 174.721 176.094 0.061 0.000 1.030 229 V CA -1.676 60.680 62.300 0.093 0.000 0.881 229 V CB 1.582 33.448 31.823 0.072 0.000 0.983 229 V HN -0.124 nan 8.190 nan 0.000 0.445 230 P HA 0.511 nan 4.420 nan 0.000 0.268 230 P C 0.446 177.763 177.300 0.029 0.000 1.208 230 P CA 0.957 64.081 63.100 0.041 0.000 0.777 230 P CB 0.505 32.228 31.700 0.038 0.000 0.875 231 G N 0.018 108.830 108.800 0.020 0.000 2.341 231 G HA2 -0.095 3.865 3.960 0.001 0.000 0.196 231 G HA3 -0.095 3.865 3.960 0.001 0.000 0.196 231 G C -0.778 174.126 174.900 0.007 0.000 1.231 231 G CA -0.436 44.672 45.100 0.013 0.000 1.155 231 G HN 0.755 nan 8.290 nan 0.000 0.529 232 K N 0.000 120.401 120.400 0.002 0.000 2.780 232 K HA 0.000 4.320 4.320 0.001 0.000 0.191 232 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 232 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543