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 2eik_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.503 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 2 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 3 Y N -0.626 119.658 120.300 -0.027 0.000 2.567 3 Y HA 0.831 5.381 4.550 0.000 0.000 0.333 3 Y C -2.644 173.241 175.900 -0.026 0.000 1.106 3 Y CA -3.320 54.762 58.100 -0.030 0.000 1.157 3 Y CB -0.271 38.178 38.460 -0.019 0.000 1.277 3 Y HN 0.423 nan 8.280 nan 0.000 0.490 4 P HA 0.076 nan 4.420 nan 0.000 0.265 4 P C -0.285 177.085 177.300 0.117 0.000 1.187 4 P CA 0.542 63.693 63.100 0.084 0.000 0.766 4 P CB 0.234 31.976 31.700 0.070 0.000 0.820 5 M N -1.537 118.087 119.600 0.040 0.000 2.818 5 M HA -0.277 4.203 4.480 0.000 0.000 0.194 5 M C 0.280 176.604 176.300 0.040 0.000 0.586 5 M CA 0.808 56.132 55.300 0.039 0.000 0.664 5 M CB -1.360 31.278 32.600 0.063 0.000 2.418 5 M HN 0.525 nan 8.290 nan 0.000 0.517 6 Q N 0.887 120.646 119.800 -0.067 0.000 2.337 6 Q HA 0.200 4.540 4.340 0.000 0.000 0.270 6 Q C 0.749 176.685 176.000 -0.107 0.000 1.002 6 Q CA 0.083 55.776 55.803 -0.184 0.000 0.888 6 Q CB 0.730 29.050 28.738 -0.697 0.000 1.222 6 Q HN 0.602 nan 8.270 nan 0.000 0.400 7 L N 2.530 123.729 121.223 -0.040 0.000 2.362 7 L HA 0.316 4.656 4.340 0.000 0.000 0.204 7 L C 1.134 177.949 176.870 -0.091 0.000 1.060 7 L CA 0.525 55.343 54.840 -0.037 0.000 0.827 7 L CB -0.022 42.051 42.059 0.024 0.000 1.027 7 L HN 0.756 nan 8.230 nan 0.000 0.474 8 G N -1.023 107.730 108.800 -0.078 0.000 3.008 8 G HA2 0.377 4.337 3.960 0.000 0.000 0.181 8 G HA3 0.377 4.337 3.960 0.000 0.000 0.181 8 G C -0.822 173.954 174.900 -0.207 0.000 1.309 8 G CA -0.630 44.372 45.100 -0.163 0.000 1.009 8 G HN -0.157 nan 8.290 nan 0.000 0.584 9 F N 0.879 120.777 119.950 -0.088 0.000 2.506 9 F HA 0.209 4.736 4.527 0.000 0.000 0.351 9 F C 1.409 177.180 175.800 -0.048 0.000 1.136 9 F CA -0.128 57.814 58.000 -0.097 0.000 1.298 9 F CB 0.738 39.671 39.000 -0.111 0.000 1.145 9 F HN 0.221 nan 8.300 nan 0.000 0.593 10 Q N 1.293 121.205 119.800 0.186 0.000 2.432 10 Q HA 0.004 4.344 4.340 0.000 0.000 0.264 10 Q C -0.830 175.257 176.000 0.145 0.000 1.035 10 Q CA -0.476 55.403 55.803 0.126 0.000 0.908 10 Q CB 0.374 29.169 28.738 0.094 0.000 1.280 10 Q HN 0.444 nan 8.270 nan 0.000 0.455 11 D N 0.972 121.471 120.400 0.166 0.000 2.493 11 D HA 0.110 4.750 4.640 0.000 0.000 0.240 11 D C -0.521 175.813 176.300 0.056 0.000 1.142 11 D CA 0.272 54.343 54.000 0.118 0.000 0.872 11 D CB 0.531 41.409 40.800 0.129 0.000 1.173 11 D HN 0.547 nan 8.370 nan 0.000 0.467 12 A N 2.603 125.424 122.820 0.002 0.000 2.546 12 A HA 0.187 4.507 4.320 0.000 0.000 0.243 12 A C 1.161 178.709 177.584 -0.061 0.000 1.063 12 A CA 0.198 52.200 52.037 -0.059 0.000 0.757 12 A CB 0.220 19.165 19.000 -0.092 0.000 0.991 12 A HN 0.595 nan 8.150 nan 0.000 0.503 13 T N 1.059 115.536 114.554 -0.128 0.000 3.000 13 T HA 0.150 4.500 4.350 0.000 0.000 0.248 13 T C 0.934 175.510 174.700 -0.205 0.000 1.034 13 T CA 0.880 62.849 62.100 -0.220 0.000 1.060 13 T CB -0.062 68.501 68.868 -0.509 0.000 0.983 13 T HN 0.968 nan 8.240 nan 0.000 0.482 14 S N 0.706 116.306 115.700 -0.167 0.000 2.648 14 S HA 0.507 4.977 4.470 0.000 0.000 0.305 14 S C -2.524 172.021 174.600 -0.092 0.000 1.094 14 S CA -1.504 56.618 58.200 -0.129 0.000 0.983 14 S CB 2.151 65.273 63.200 -0.131 0.000 1.101 14 S HN -0.223 nan 8.310 nan 0.000 0.514 15 P HA -0.039 nan 4.420 nan 0.000 0.216 15 P C 1.395 178.665 177.300 -0.050 0.000 1.150 15 P CA 0.631 63.706 63.100 -0.043 0.000 0.837 15 P CB 0.032 31.714 31.700 -0.029 0.000 0.786 16 I N -1.393 119.138 120.570 -0.065 0.000 2.202 16 I HA -0.191 3.979 4.170 0.000 0.000 0.242 16 I C 2.108 178.163 176.117 -0.102 0.000 1.091 16 I CA 1.695 62.951 61.300 -0.073 0.000 1.368 16 I CB -1.119 36.837 38.000 -0.073 0.000 1.058 16 I HN 0.039 nan 8.210 nan 0.000 0.410 17 M N 1.011 120.535 119.600 -0.127 0.000 2.202 17 M HA -0.204 4.276 4.480 0.000 0.000 0.262 17 M C 1.995 178.181 176.300 -0.189 0.000 1.063 17 M CA 1.690 56.884 55.300 -0.177 0.000 1.097 17 M CB -0.549 31.946 32.600 -0.174 0.000 1.382 17 M HN 0.185 nan 8.290 nan 0.000 0.413 18 E N -0.766 119.346 120.200 -0.147 0.000 2.077 18 E HA -0.244 4.106 4.350 0.000 0.000 0.193 18 E C 1.965 178.423 176.600 -0.236 0.000 0.989 18 E CA 1.392 57.680 56.400 -0.187 0.000 0.800 18 E CB -0.212 29.441 29.700 -0.078 0.000 0.746 18 E HN 0.484 nan 8.360 nan 0.000 0.452 19 E N 1.021 121.175 120.200 -0.077 0.000 2.085 19 E HA -0.161 4.189 4.350 0.000 0.000 0.194 19 E C 1.943 178.558 176.600 0.025 0.000 0.994 19 E CA 0.975 57.387 56.400 0.020 0.000 0.801 19 E CB -0.149 29.552 29.700 0.001 0.000 0.743 19 E HN 0.202 nan 8.360 nan 0.000 0.453 20 L N -0.250 120.941 121.223 -0.054 0.000 2.093 20 L HA -0.137 4.203 4.340 0.000 0.000 0.208 20 L C 2.415 179.275 176.870 -0.017 0.000 1.085 20 L CA 0.674 55.504 54.840 -0.017 0.000 0.755 20 L CB -0.398 41.553 42.059 -0.181 0.000 0.904 20 L HN 0.207 nan 8.230 nan 0.000 0.435 21 L N -1.027 120.095 121.223 -0.169 0.000 2.012 21 L HA -0.250 4.090 4.340 0.000 0.000 0.210 21 L C 2.815 179.711 176.870 0.043 0.000 1.073 21 L CA 1.154 55.938 54.840 -0.094 0.000 0.748 21 L CB -0.940 40.992 42.059 -0.213 0.000 0.891 21 L HN 0.375 nan 8.230 nan 0.000 0.431 22 H N -1.060 118.094 119.070 0.141 0.000 2.357 22 H HA -0.186 4.370 4.556 0.000 0.000 0.301 22 H C 2.058 177.503 175.328 0.196 0.000 1.082 22 H CA 1.556 57.690 56.048 0.143 0.000 1.342 22 H CB -0.596 29.227 29.762 0.103 0.000 1.389 22 H HN 0.321 nan 8.280 nan 0.000 0.511 23 F N 1.140 121.198 119.950 0.181 0.000 2.171 23 F HA -0.217 4.310 4.527 0.000 0.000 0.300 23 F C 2.911 178.843 175.800 0.219 0.000 1.090 23 F CA 1.442 59.543 58.000 0.168 0.000 1.293 23 F CB -0.127 38.936 39.000 0.105 0.000 1.013 23 F HN 0.217 nan 8.300 nan 0.000 0.486 24 H N -0.068 118.994 119.070 -0.013 0.000 2.357 24 H HA -0.157 4.399 4.556 0.000 0.000 0.301 24 H C 1.546 176.850 175.328 -0.039 0.000 1.082 24 H CA 1.912 57.928 56.048 -0.053 0.000 1.342 24 H CB -0.241 29.655 29.762 0.223 0.000 1.389 24 H HN 0.253 nan 8.280 nan 0.000 0.511 25 D N -0.270 120.136 120.400 0.010 0.000 2.104 25 D HA -0.174 4.466 4.640 0.000 0.000 0.194 25 D C 2.173 178.439 176.300 -0.057 0.000 0.994 25 D CA 1.553 55.548 54.000 -0.008 0.000 0.830 25 D CB -0.678 40.211 40.800 0.149 0.000 0.959 25 D HN 0.569 nan 8.370 nan 0.000 0.452 26 H N 0.184 119.191 119.070 -0.105 0.000 2.319 26 H HA -0.095 4.461 4.556 0.000 0.000 0.299 26 H C 1.749 176.951 175.328 -0.210 0.000 1.092 26 H CA 2.626 58.609 56.048 -0.108 0.000 1.302 26 H CB -0.260 29.478 29.762 -0.040 0.000 1.373 26 H HN 0.000 nan 8.280 nan 0.000 0.497 27 T N 0.863 115.149 114.554 -0.446 0.000 2.812 27 T HA -0.097 4.253 4.350 0.000 0.000 0.264 27 T C 1.997 176.428 174.700 -0.449 0.000 1.042 27 T CA 1.051 62.843 62.100 -0.514 0.000 1.140 27 T CB -0.408 68.112 68.868 -0.581 0.000 0.870 27 T HN 0.211 nan 8.240 nan 0.000 0.445 28 L N 1.068 121.970 121.223 -0.535 0.000 2.131 28 L HA 0.119 4.459 4.340 0.000 0.000 0.210 28 L C 2.267 178.885 176.870 -0.420 0.000 1.092 28 L CA 1.510 55.996 54.840 -0.591 0.000 0.759 28 L CB -0.687 40.931 42.059 -0.736 0.000 0.903 28 L HN 0.250 nan 8.230 nan 0.000 0.435 29 M N -1.207 118.266 119.600 -0.212 0.000 2.117 29 M HA -0.237 4.243 4.480 0.000 0.000 0.262 29 M C 2.187 178.454 176.300 -0.054 0.000 1.065 29 M CA 1.983 57.268 55.300 -0.025 0.000 1.114 29 M CB -0.158 32.419 32.600 -0.039 0.000 1.361 29 M HN 0.315 nan 8.290 nan 0.000 0.408 30 I N -0.499 119.966 120.570 -0.174 0.000 2.226 30 I HA -0.277 3.893 4.170 0.000 0.000 0.245 30 I C 2.240 178.285 176.117 -0.119 0.000 1.100 30 I CA 1.054 62.262 61.300 -0.152 0.000 1.374 30 I CB -0.460 37.404 38.000 -0.228 0.000 1.057 30 I HN 0.149 nan 8.210 nan 0.000 0.413 31 V N 0.612 120.408 119.914 -0.196 0.000 2.343 31 V HA -0.296 3.824 4.120 0.000 0.000 0.247 31 V C 2.241 178.272 176.094 -0.106 0.000 1.051 31 V CA 2.021 64.202 62.300 -0.199 0.000 1.036 31 V CB -0.657 30.969 31.823 -0.327 0.000 0.654 31 V HN 0.288 nan 8.190 nan 0.000 0.451 32 F N -1.213 118.689 119.950 -0.079 0.000 2.102 32 F HA -0.197 4.330 4.527 0.000 0.000 0.298 32 F C 2.297 178.069 175.800 -0.048 0.000 1.105 32 F CA 0.910 58.876 58.000 -0.058 0.000 1.239 32 F CB -0.269 38.696 39.000 -0.060 0.000 0.991 32 F HN 0.123 nan 8.300 nan 0.000 0.474 33 L N 0.598 121.914 121.223 0.154 0.000 1.971 33 L HA -0.260 4.080 4.340 0.000 0.000 0.215 33 L C 2.223 179.122 176.870 0.047 0.000 1.072 33 L CA 1.841 56.722 54.840 0.068 0.000 0.758 33 L CB -1.125 40.950 42.059 0.027 0.000 0.889 33 L HN 0.122 nan 8.230 nan 0.000 0.433 34 I N -0.919 119.666 120.570 0.025 0.000 2.226 34 I HA -0.306 3.864 4.170 0.000 0.000 0.245 34 I C 2.534 178.666 176.117 0.024 0.000 1.100 34 I CA 1.431 62.739 61.300 0.014 0.000 1.374 34 I CB -0.430 37.562 38.000 -0.013 0.000 1.057 34 I HN 0.361 nan 8.210 nan 0.000 0.413 35 S N 0.381 116.103 115.700 0.037 0.000 2.383 35 S HA -0.161 4.309 4.470 0.000 0.000 0.227 35 S C 2.133 176.771 174.600 0.063 0.000 1.026 35 S CA 1.158 59.384 58.200 0.044 0.000 0.981 35 S CB -0.715 62.519 63.200 0.056 0.000 0.818 35 S HN 0.553 nan 8.310 nan 0.000 0.472 36 S N 2.060 117.808 115.700 0.081 0.000 2.387 36 S HA 0.056 4.526 4.470 0.000 0.000 0.226 36 S C 1.837 176.496 174.600 0.099 0.000 1.026 36 S CA 0.764 59.009 58.200 0.076 0.000 0.972 36 S CB -0.847 62.382 63.200 0.049 0.000 0.814 36 S HN 0.388 nan 8.310 nan 0.000 0.477 37 L N 1.930 123.204 121.223 0.085 0.000 2.017 37 L HA 0.007 4.347 4.340 0.000 0.000 0.208 37 L C 2.511 179.456 176.870 0.126 0.000 1.073 37 L CA 1.524 56.435 54.840 0.118 0.000 0.745 37 L CB -0.676 41.427 42.059 0.073 0.000 0.894 37 L HN 0.226 nan 8.230 nan 0.000 0.432 38 V N -0.474 119.476 119.914 0.059 0.000 2.295 38 V HA -0.279 3.841 4.120 0.000 0.000 0.246 38 V C 2.470 178.576 176.094 0.020 0.000 1.049 38 V CA 1.790 64.100 62.300 0.017 0.000 1.024 38 V CB -0.695 31.119 31.823 -0.014 0.000 0.648 38 V HN 0.536 nan 8.190 nan 0.000 0.447 39 L N -0.627 120.624 121.223 0.046 0.000 2.046 39 L HA -0.195 4.145 4.340 0.000 0.000 0.208 39 L C 2.271 179.170 176.870 0.049 0.000 1.077 39 L CA 2.135 56.999 54.840 0.040 0.000 0.747 39 L CB -0.925 41.167 42.059 0.056 0.000 0.896 39 L HN 0.454 nan 8.230 nan 0.000 0.432 40 Y N 0.285 120.580 120.300 -0.007 0.000 2.089 40 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 40 Y C 2.395 178.292 175.900 -0.004 0.000 1.139 40 Y CA 2.187 60.284 58.100 -0.005 0.000 1.123 40 Y CB -0.525 37.934 38.460 -0.002 0.000 0.980 40 Y HN 0.209 nan 8.280 nan 0.000 0.493 41 I N -0.145 120.320 120.570 -0.174 0.000 2.264 41 I HA -0.357 3.813 4.170 0.000 0.000 0.248 41 I C 2.448 178.445 176.117 -0.200 0.000 1.111 41 I CA 1.471 62.639 61.300 -0.219 0.000 1.382 41 I CB -0.458 37.516 38.000 -0.044 0.000 1.060 41 I HN 0.301 nan 8.210 nan 0.000 0.418 42 I N 0.608 121.097 120.570 -0.135 0.000 2.127 42 I HA -0.348 3.822 4.170 0.000 0.000 0.241 42 I C 2.835 178.873 176.117 -0.132 0.000 1.075 42 I CA 2.038 63.275 61.300 -0.106 0.000 1.334 42 I CB -0.398 37.562 38.000 -0.067 0.000 1.040 42 I HN 0.360 nan 8.210 nan 0.000 0.405 43 S N 0.999 116.601 115.700 -0.163 0.000 2.400 43 S HA -0.212 4.258 4.470 0.000 0.000 0.232 43 S C 1.976 176.450 174.600 -0.211 0.000 1.025 43 S CA 1.110 59.214 58.200 -0.160 0.000 0.993 43 S CB -0.747 62.373 63.200 -0.132 0.000 0.808 43 S HN 0.383 nan 8.310 nan 0.000 0.478 44 L N 0.956 121.970 121.223 -0.348 0.000 2.056 44 L HA 0.153 4.493 4.340 0.000 0.000 0.207 44 L C 2.405 179.185 176.870 -0.150 0.000 1.078 44 L CA 1.676 56.336 54.840 -0.301 0.000 0.749 44 L CB -0.654 41.147 42.059 -0.430 0.000 0.901 44 L HN 0.241 nan 8.230 nan 0.000 0.433 45 M N -1.099 118.425 119.600 -0.127 0.000 2.296 45 M HA -0.070 4.410 4.480 0.000 0.000 0.265 45 M C 1.928 178.195 176.300 -0.054 0.000 1.064 45 M CA 1.316 56.574 55.300 -0.070 0.000 1.109 45 M CB -0.838 31.725 32.600 -0.060 0.000 1.396 45 M HN 0.279 nan 8.290 nan 0.000 0.430 46 L N -0.140 121.044 121.223 -0.064 0.000 2.607 46 L HA 0.052 4.392 4.340 0.000 0.000 0.228 46 L C 1.060 177.908 176.870 -0.038 0.000 1.123 46 L CA 0.323 55.136 54.840 -0.045 0.000 0.890 46 L CB -0.445 41.586 42.059 -0.046 0.000 1.103 46 L HN 0.292 nan 8.230 nan 0.000 0.468 47 T N -4.183 110.345 114.554 -0.044 0.000 3.275 47 T HA 0.192 4.542 4.350 0.000 0.000 0.265 47 T C 0.250 174.939 174.700 -0.018 0.000 0.978 47 T CA -0.303 61.778 62.100 -0.031 0.000 0.923 47 T CB 0.226 69.072 68.868 -0.037 0.000 1.126 47 T HN 0.013 nan 8.240 nan 0.000 0.538 48 T N 0.366 114.912 114.554 -0.013 0.000 2.956 48 T HA 0.400 4.750 4.350 0.000 0.000 0.312 48 T C 0.152 174.852 174.700 0.000 0.000 1.151 48 T CA -0.738 61.360 62.100 -0.004 0.000 1.024 48 T CB 1.374 70.242 68.868 -0.000 0.000 1.140 48 T HN -0.126 nan 8.240 nan 0.000 0.473 49 K N 2.828 123.229 120.400 0.003 0.000 2.418 49 K HA 0.268 4.588 4.320 0.000 0.000 0.195 49 K C 0.807 177.412 176.600 0.009 0.000 1.035 49 K CA 0.158 56.448 56.287 0.005 0.000 1.003 49 K CB -0.212 32.290 32.500 0.003 0.000 0.793 49 K HN 0.577 nan 8.250 nan 0.000 0.494 50 L N 2.134 123.364 121.223 0.012 0.000 2.456 50 L HA 0.038 4.378 4.340 0.000 0.000 0.272 50 L C 0.770 177.658 176.870 0.030 0.000 1.189 50 L CA 0.167 55.017 54.840 0.017 0.000 0.846 50 L CB 0.365 42.435 42.059 0.018 0.000 1.111 50 L HN 0.116 nan 8.230 nan 0.000 0.475 51 T N -1.231 113.345 114.554 0.038 0.000 2.906 51 T HA 0.442 4.792 4.350 0.000 0.000 0.295 51 T C -0.849 173.920 174.700 0.115 0.000 1.075 51 T CA -0.748 61.390 62.100 0.064 0.000 1.005 51 T CB 1.848 70.743 68.868 0.046 0.000 1.136 51 T HN 0.751 nan 8.240 nan 0.000 0.498 52 H N 0.761 119.834 119.070 0.005 0.000 3.093 52 H HA 0.339 4.895 4.556 0.000 0.000 0.311 52 H C 0.341 175.674 175.328 0.008 0.000 1.294 52 H CA -0.480 55.572 56.048 0.007 0.000 1.628 52 H CB 0.890 30.658 29.762 0.009 0.000 1.874 52 H HN 0.894 nan 8.280 nan 0.000 0.574 53 T N 0.340 115.011 114.554 0.194 0.000 3.069 53 T HA 0.105 4.455 4.350 0.000 0.000 0.252 53 T C 0.964 175.711 174.700 0.077 0.000 1.053 53 T CA 0.165 62.316 62.100 0.085 0.000 0.964 53 T CB 0.143 69.045 68.868 0.056 0.000 1.005 53 T HN 0.401 nan 8.240 nan 0.000 0.532 54 S N 1.379 117.178 115.700 0.165 0.000 2.634 54 S HA 0.350 4.820 4.470 0.000 0.000 0.261 54 S C 0.195 174.817 174.600 0.037 0.000 1.271 54 S CA -0.607 57.660 58.200 0.113 0.000 0.985 54 S CB 0.137 63.432 63.200 0.159 0.000 0.968 54 S HN 0.241 nan 8.310 nan 0.000 0.568 55 T N 2.479 117.051 114.554 0.030 0.000 2.871 55 T HA 0.177 4.527 4.350 0.000 0.000 0.296 55 T C -0.000 174.688 174.700 -0.020 0.000 0.998 55 T CA 0.556 62.655 62.100 -0.001 0.000 1.162 55 T CB -0.465 68.409 68.868 0.010 0.000 0.947 55 T HN 0.485 nan 8.240 nan 0.000 0.536 56 M N 2.959 122.519 119.600 -0.066 0.000 2.336 56 M HA 0.305 4.785 4.480 0.000 0.000 0.342 56 M C 0.067 176.345 176.300 -0.037 0.000 1.128 56 M CA -0.806 54.444 55.300 -0.082 0.000 1.016 56 M CB 1.417 33.930 32.600 -0.145 0.000 1.665 56 M HN 0.498 nan 8.290 nan 0.000 0.445 57 D N 1.365 121.748 120.400 -0.027 0.000 2.350 57 D HA 0.400 5.040 4.640 0.000 0.000 0.249 57 D C 0.286 176.556 176.300 -0.050 0.000 1.119 57 D CA 0.156 54.139 54.000 -0.028 0.000 0.886 57 D CB 1.339 42.125 40.800 -0.023 0.000 1.195 57 D HN 0.676 nan 8.370 nan 0.000 0.437 58 A N 3.215 126.006 122.820 -0.049 0.000 2.035 58 A HA 0.025 4.345 4.320 0.000 0.000 0.208 58 A C 1.249 178.757 177.584 -0.127 0.000 1.206 58 A CA 0.014 52.003 52.037 -0.079 0.000 0.773 58 A CB -0.146 18.846 19.000 -0.014 0.000 0.878 58 A HN 0.534 nan 8.150 nan 0.000 0.469 59 Q N 1.167 120.916 119.800 -0.085 0.000 2.903 59 Q HA 0.181 4.521 4.340 0.000 0.000 0.243 59 Q C -0.037 175.897 176.000 -0.110 0.000 1.366 59 Q CA 1.187 56.937 55.803 -0.089 0.000 0.898 59 Q CB -0.557 28.151 28.738 -0.051 0.000 1.718 59 Q HN 0.737 nan 8.270 nan 0.000 0.557 60 E N -0.994 119.102 120.200 -0.173 0.000 1.920 60 E HA -0.040 4.310 4.350 0.000 0.000 0.250 60 E C 0.658 177.096 176.600 -0.269 0.000 1.075 60 E CA 0.316 56.613 56.400 -0.171 0.000 1.683 60 E CB -0.659 28.965 29.700 -0.126 0.000 3.768 60 E HN 0.081 nan 8.360 nan 0.000 0.959 61 V N 1.754 121.426 119.914 -0.404 0.000 2.871 61 V HA -0.052 4.068 4.120 0.000 0.000 0.256 61 V C 1.453 176.886 176.094 -1.101 0.000 1.082 61 V CA 1.961 63.858 62.300 -0.671 0.000 1.105 61 V CB -0.129 31.237 31.823 -0.762 0.000 0.713 61 V HN 0.303 nan 8.190 nan 0.000 0.473 62 E N -0.489 119.193 120.200 -0.864 0.000 2.274 62 E HA -0.143 4.207 4.350 0.000 0.000 0.194 62 E C 2.088 178.482 176.600 -0.343 0.000 0.996 62 E CA 1.524 57.486 56.400 -0.731 0.000 0.840 62 E CB -0.132 29.413 29.700 -0.258 0.000 0.772 62 E HN 0.594 nan 8.360 nan 0.000 0.491 63 T N 1.615 116.012 114.554 -0.262 0.000 2.812 63 T HA -0.086 4.264 4.350 0.000 0.000 0.264 63 T C 1.908 176.557 174.700 -0.085 0.000 1.042 63 T CA 0.516 62.543 62.100 -0.122 0.000 1.140 63 T CB 0.034 68.843 68.868 -0.098 0.000 0.870 63 T HN 0.039 nan 8.240 nan 0.000 0.445 64 I N 1.104 121.589 120.570 -0.141 0.000 2.142 64 I HA -0.099 4.071 4.170 0.000 0.000 0.240 64 I C 1.964 178.144 176.117 0.105 0.000 1.078 64 I CA 1.003 62.281 61.300 -0.035 0.000 1.343 64 I CB -1.391 36.576 38.000 -0.054 0.000 1.046 64 I HN 0.605 nan 8.210 nan 0.000 0.405 65 W N 0.447 121.751 121.300 0.008 0.000 3.468 65 W HA 0.289 4.949 4.660 0.000 0.000 0.352 65 W C 1.271 177.794 176.519 0.007 0.000 1.212 65 W CA -0.068 57.281 57.345 0.008 0.000 1.770 65 W CB -1.381 28.084 29.460 0.007 0.000 1.005 65 W HN -0.161 nan 8.180 nan 0.000 0.766 66 T N -0.189 114.503 114.554 0.231 0.000 3.115 66 T HA 0.089 4.439 4.350 0.000 0.000 0.256 66 T C 1.678 176.434 174.700 0.094 0.000 0.970 66 T CA 0.374 62.565 62.100 0.153 0.000 1.010 66 T CB 0.123 69.057 68.868 0.110 0.000 1.151 66 T HN -0.074 nan 8.240 nan 0.000 0.479 67 I N 1.690 122.303 120.570 0.071 0.000 2.333 67 I HA 0.055 4.225 4.170 0.000 0.000 0.246 67 I C 2.156 178.308 176.117 0.058 0.000 1.106 67 I CA 0.987 62.318 61.300 0.051 0.000 1.411 67 I CB -1.100 36.919 38.000 0.031 0.000 1.082 67 I HN 0.220 nan 8.210 nan 0.000 0.420 68 L N 1.083 122.350 121.223 0.073 0.000 1.989 68 L HA -0.135 4.205 4.340 0.000 0.000 0.211 68 L C -0.236 176.673 176.870 0.064 0.000 1.071 68 L CA 2.515 57.396 54.840 0.069 0.000 0.749 68 L CB -2.078 40.031 42.059 0.084 0.000 0.890 68 L HN 0.119 nan 8.230 nan 0.000 0.431 69 P HA -0.186 nan 4.420 nan 0.000 0.215 69 P C 1.518 178.847 177.300 0.048 0.000 1.153 69 P CA 1.890 65.023 63.100 0.055 0.000 0.853 69 P CB -0.076 31.661 31.700 0.062 0.000 0.788 70 A N -0.744 122.107 122.820 0.053 0.000 1.908 70 A HA -0.201 4.119 4.320 0.000 0.000 0.218 70 A C 2.214 179.826 177.584 0.046 0.000 1.181 70 A CA 1.577 53.642 52.037 0.047 0.000 0.627 70 A CB -1.658 17.369 19.000 0.045 0.000 0.818 70 A HN 0.115 nan 8.150 nan 0.000 0.445 71 I N -0.441 120.156 120.570 0.046 0.000 2.226 71 I HA -0.250 3.920 4.170 0.000 0.000 0.245 71 I C 2.237 178.384 176.117 0.050 0.000 1.100 71 I CA 1.285 62.612 61.300 0.046 0.000 1.374 71 I CB -0.294 37.731 38.000 0.042 0.000 1.057 71 I HN 0.308 nan 8.210 nan 0.000 0.413 72 I N 0.383 120.979 120.570 0.043 0.000 2.286 72 I HA -0.292 3.878 4.170 0.000 0.000 0.248 72 I C 2.389 178.533 176.117 0.044 0.000 1.115 72 I CA 1.329 62.650 61.300 0.034 0.000 1.392 72 I CB -0.269 37.740 38.000 0.016 0.000 1.065 72 I HN 0.198 nan 8.210 nan 0.000 0.418 73 L N 0.275 121.526 121.223 0.047 0.000 2.093 73 L HA -0.196 4.144 4.340 0.000 0.000 0.208 73 L C 2.495 179.413 176.870 0.081 0.000 1.085 73 L CA 1.433 56.308 54.840 0.058 0.000 0.755 73 L CB -0.422 41.667 42.059 0.050 0.000 0.904 73 L HN 0.226 nan 8.230 nan 0.000 0.435 74 I N -0.748 119.866 120.570 0.074 0.000 2.394 74 I HA -0.269 3.901 4.170 0.000 0.000 0.251 74 I C 2.198 178.380 176.117 0.108 0.000 1.136 74 I CA 0.751 62.098 61.300 0.079 0.000 1.425 74 I CB -0.129 37.907 38.000 0.060 0.000 1.079 74 I HN 0.201 nan 8.210 nan 0.000 0.425 75 L N 0.238 121.533 121.223 0.120 0.000 2.275 75 L HA -0.106 4.234 4.340 0.000 0.000 0.215 75 L C 2.136 179.193 176.870 0.312 0.000 1.119 75 L CA 1.719 56.667 54.840 0.180 0.000 0.790 75 L CB -0.494 41.658 42.059 0.155 0.000 0.919 75 L HN 0.206 nan 8.230 nan 0.000 0.443 76 I N -1.958 118.761 120.570 0.249 0.000 2.556 76 I HA -0.070 4.100 4.170 0.000 0.000 0.251 76 I C 2.450 178.787 176.117 0.367 0.000 1.105 76 I CA 0.754 62.260 61.300 0.345 0.000 1.436 76 I CB -0.394 37.719 38.000 0.188 0.000 1.139 76 I HN 0.111 nan 8.210 nan 0.000 0.438 77 A N 1.228 124.176 122.820 0.215 0.000 1.908 77 A HA -0.191 4.129 4.320 0.000 0.000 0.218 77 A C 2.168 179.809 177.584 0.096 0.000 1.181 77 A CA 1.470 53.594 52.037 0.146 0.000 0.627 77 A CB -0.685 18.376 19.000 0.101 0.000 0.818 77 A HN 0.256 nan 8.150 nan 0.000 0.445 78 L N 0.263 121.544 121.223 0.098 0.000 1.956 78 L HA -0.132 4.208 4.340 0.000 0.000 0.216 78 L C -0.208 176.665 176.870 0.006 0.000 1.073 78 L CA 2.657 57.528 54.840 0.051 0.000 0.762 78 L CB -1.789 40.301 42.059 0.053 0.000 0.889 78 L HN 0.287 nan 8.230 nan 0.000 0.433 79 P HA -0.102 nan 4.420 nan 0.000 0.221 79 P C 1.904 178.960 177.300 -0.406 0.000 1.150 79 P CA 1.322 64.366 63.100 -0.093 0.000 0.800 79 P CB 0.117 31.835 31.700 0.031 0.000 0.787 80 S N -0.193 115.207 115.700 -0.499 0.000 2.356 80 S HA -0.073 4.397 4.470 0.000 0.000 0.223 80 S C 1.985 176.380 174.600 -0.343 0.000 1.032 80 S CA 0.890 58.618 58.200 -0.787 0.000 1.005 80 S CB -0.876 62.191 63.200 -0.221 0.000 0.867 80 S HN 0.021 nan 8.310 nan 0.000 0.449 81 L N 0.926 122.073 121.223 -0.126 0.000 2.156 81 L HA 0.031 4.371 4.340 0.000 0.000 0.208 81 L C 2.853 179.767 176.870 0.073 0.000 1.095 81 L CA 1.137 55.987 54.840 0.017 0.000 0.770 81 L CB -0.537 41.589 42.059 0.111 0.000 0.914 81 L HN 0.348 nan 8.230 nan 0.000 0.439 82 R N 1.099 121.591 120.500 -0.012 0.000 2.073 82 R HA -0.167 4.173 4.340 0.000 0.000 0.234 82 R C 2.262 178.548 176.300 -0.023 0.000 1.134 82 R CA 1.574 57.676 56.100 0.004 0.000 0.952 82 R CB -0.206 30.072 30.300 -0.037 0.000 0.850 82 R HN 0.292 nan 8.270 nan 0.000 0.433 83 I N 0.935 121.429 120.570 -0.127 0.000 2.315 83 I HA -0.266 3.904 4.170 0.000 0.000 0.248 83 I C 2.390 178.433 176.117 -0.124 0.000 1.117 83 I CA 0.607 61.824 61.300 -0.139 0.000 1.404 83 I CB -0.288 37.570 38.000 -0.236 0.000 1.071 83 I HN 0.260 nan 8.210 nan 0.000 0.419 84 L N 0.408 121.537 121.223 -0.156 0.000 2.012 84 L HA -0.249 4.091 4.340 0.000 0.000 0.210 84 L C 2.395 179.101 176.870 -0.273 0.000 1.073 84 L CA 2.068 56.774 54.840 -0.223 0.000 0.748 84 L CB -0.803 41.086 42.059 -0.282 0.000 0.891 84 L HN 0.121 nan 8.230 nan 0.000 0.431 85 Y N -1.258 119.002 120.300 -0.067 0.000 2.314 85 Y HA -0.194 4.356 4.550 0.000 0.000 0.293 85 Y C 2.618 178.490 175.900 -0.047 0.000 1.129 85 Y CA 1.705 59.775 58.100 -0.050 0.000 1.201 85 Y CB -0.256 38.177 38.460 -0.044 0.000 0.999 85 Y HN 0.240 nan 8.280 nan 0.000 0.541 86 M N -0.568 119.069 119.600 0.061 0.000 2.117 86 M HA -0.278 4.202 4.480 0.000 0.000 0.262 86 M C 1.955 178.247 176.300 -0.014 0.000 1.065 86 M CA 1.777 57.088 55.300 0.020 0.000 1.114 86 M CB -0.122 32.476 32.600 -0.004 0.000 1.361 86 M HN 0.323 nan 8.290 nan 0.000 0.408 87 M N -0.420 119.150 119.600 -0.049 0.000 2.159 87 M HA -0.240 4.240 4.480 0.000 0.000 0.263 87 M C 1.456 177.724 176.300 -0.054 0.000 1.063 87 M CA 1.890 57.154 55.300 -0.061 0.000 1.110 87 M CB -0.616 31.931 32.600 -0.088 0.000 1.374 87 M HN 0.284 nan 8.290 nan 0.000 0.411 88 D N 0.363 120.727 120.400 -0.060 0.000 2.312 88 D HA -0.045 4.595 4.640 0.000 0.000 0.211 88 D C 0.049 176.348 176.300 -0.002 0.000 0.964 88 D CA 0.305 54.279 54.000 -0.044 0.000 0.877 88 D CB 0.197 40.952 40.800 -0.075 0.000 0.924 88 D HN 0.276 nan 8.370 nan 0.000 0.515 89 E N 0.261 120.469 120.200 0.013 0.000 2.568 89 E HA -0.056 4.294 4.350 0.000 0.000 0.262 89 E C 0.114 176.716 176.600 0.004 0.000 0.961 89 E CA 0.046 56.457 56.400 0.018 0.000 0.945 89 E CB 0.677 30.385 29.700 0.014 0.000 0.924 89 E HN 0.327 nan 8.360 nan 0.000 0.467 90 I N 3.987 124.561 120.570 0.007 0.000 2.662 90 I HA -0.130 4.040 4.170 0.000 0.000 0.285 90 I C 1.422 177.537 176.117 -0.003 0.000 1.161 90 I CA 0.446 61.746 61.300 0.000 0.000 1.415 90 I CB -0.042 37.960 38.000 0.002 0.000 1.385 90 I HN 0.572 nan 8.210 nan 0.000 0.552 91 N N 5.367 124.063 118.700 -0.008 0.000 2.332 91 N HA 0.008 4.748 4.740 0.000 0.000 0.190 91 N C -0.341 175.165 175.510 -0.007 0.000 1.117 91 N CA -0.245 52.800 53.050 -0.009 0.000 0.883 91 N CB 0.239 38.717 38.487 -0.014 0.000 1.089 91 N HN 0.570 nan 8.380 nan 0.000 0.480 92 N N 2.567 121.263 118.700 -0.007 0.000 2.482 92 N HA -0.065 4.675 4.740 0.000 0.000 0.288 92 N C -2.571 172.938 175.510 -0.002 0.000 1.319 92 N CA 0.453 53.502 53.050 -0.003 0.000 0.671 92 N CB -0.334 38.154 38.487 0.003 0.000 0.911 92 N HN 0.417 nan 8.380 nan 0.000 0.531 93 P HA 0.211 nan 4.420 nan 0.000 0.274 93 P C 0.171 177.478 177.300 0.012 0.000 1.237 93 P CA -0.279 62.817 63.100 -0.007 0.000 0.793 93 P CB 0.853 32.540 31.700 -0.021 0.000 0.977 94 S N -0.205 115.508 115.700 0.020 0.000 2.503 94 S HA 0.163 4.633 4.470 0.000 0.000 0.215 94 S C 0.564 175.215 174.600 0.086 0.000 1.003 94 S CA 0.110 58.344 58.200 0.056 0.000 0.910 94 S CB -0.249 62.985 63.200 0.056 0.000 0.790 94 S HN 0.440 nan 8.310 nan 0.000 0.514 95 L N 0.762 122.011 121.223 0.043 0.000 2.466 95 L HA 0.605 4.945 4.340 0.000 0.000 0.258 95 L C -1.551 175.310 176.870 -0.016 0.000 0.973 95 L CA 0.065 54.935 54.840 0.050 0.000 0.826 95 L CB 2.131 44.229 42.059 0.066 0.000 1.372 95 L HN -0.190 nan 8.230 nan 0.000 0.409 96 T N 3.057 117.590 114.554 -0.036 0.000 2.841 96 T HA 0.763 5.113 4.350 0.000 0.000 0.285 96 T C -1.214 173.411 174.700 -0.125 0.000 0.991 96 T CA -0.372 61.676 62.100 -0.088 0.000 0.966 96 T CB 1.512 70.326 68.868 -0.091 0.000 0.962 96 T HN 0.411 nan 8.240 nan 0.000 0.438 97 V N 3.703 123.490 119.914 -0.212 0.000 2.735 97 V HA 0.571 4.691 4.120 0.000 0.000 0.310 97 V C -0.345 175.557 176.094 -0.320 0.000 1.061 97 V CA -1.045 61.041 62.300 -0.357 0.000 0.913 97 V CB 2.324 33.807 31.823 -0.566 0.000 1.005 97 V HN 0.707 nan 8.190 nan 0.000 0.428 98 K N 1.124 121.349 120.400 -0.292 0.000 2.208 98 K HA 0.770 5.090 4.320 0.000 0.000 0.247 98 K C -0.748 175.673 176.600 -0.298 0.000 0.953 98 K CA -0.547 55.580 56.287 -0.267 0.000 0.837 98 K CB 2.140 34.532 32.500 -0.180 0.000 1.131 98 K HN 0.728 nan 8.250 nan 0.000 0.431 99 T N 2.027 116.347 114.554 -0.389 0.000 2.921 99 T HA 0.509 4.859 4.350 0.000 0.000 0.297 99 T C -1.349 173.164 174.700 -0.312 0.000 1.013 99 T CA -0.840 60.953 62.100 -0.513 0.000 0.990 99 T CB 0.647 69.002 68.868 -0.855 0.000 1.023 99 T HN 0.314 nan 8.240 nan 0.000 0.447 100 M N 3.666 123.118 119.600 -0.247 0.000 2.243 100 M HA 0.449 4.929 4.480 0.000 0.000 0.324 100 M C 0.695 176.766 176.300 -0.381 0.000 1.031 100 M CA -0.646 54.498 55.300 -0.261 0.000 0.949 100 M CB 1.070 33.503 32.600 -0.278 0.000 1.615 100 M HN 0.790 nan 8.290 nan 0.000 0.430 101 G N 2.757 111.274 108.800 -0.472 0.000 2.476 101 G HA2 0.577 4.537 3.960 0.000 0.000 0.269 101 G HA3 0.577 4.537 3.960 0.000 0.000 0.269 101 G C -0.607 173.447 174.900 -1.410 0.000 1.195 101 G CA -0.149 44.289 45.100 -1.104 0.000 0.843 101 G HN 0.772 nan 8.290 nan 0.000 0.545 102 H N -0.051 118.153 119.070 -1.443 0.000 3.016 102 H HA 0.245 4.801 4.556 0.000 0.000 0.362 102 H C -0.782 173.946 175.328 -1.000 0.000 1.233 102 H CA -0.584 54.829 56.048 -1.059 0.000 1.124 102 H CB 1.915 30.814 29.762 -1.439 0.000 1.850 102 H HN 0.435 nan 8.280 nan 0.000 0.549 103 Q N 1.376 120.811 119.800 -0.608 0.000 2.389 103 Q HA 0.136 4.476 4.340 0.000 0.000 0.244 103 Q C -0.781 174.874 176.000 -0.575 0.000 1.056 103 Q CA -0.059 55.042 55.803 -1.170 0.000 0.908 103 Q CB 1.071 28.839 28.738 -1.617 0.000 1.273 103 Q HN 0.329 nan 8.270 nan 0.000 0.471 104 W N 5.272 126.643 121.300 0.118 0.000 2.533 104 W HA 0.239 4.899 4.660 0.000 0.000 0.291 104 W C -1.003 175.453 176.519 -0.106 0.000 1.013 104 W CA -0.629 56.694 57.345 -0.037 0.000 1.436 104 W CB 0.606 30.136 29.460 0.118 0.000 1.291 104 W HN 0.582 nan 8.180 nan 0.000 0.396 105 Y N -0.297 119.761 120.300 -0.403 0.000 2.774 105 Y HA 0.609 5.159 4.550 0.000 0.000 0.346 105 Y C -1.931 173.653 175.900 -0.526 0.000 1.222 105 Y CA -2.429 55.364 58.100 -0.512 0.000 1.088 105 Y CB 0.541 38.347 38.460 -1.089 0.000 1.354 105 Y HN 0.053 nan 8.280 nan 0.000 0.455 106 W N 1.662 122.951 121.300 -0.020 0.000 2.689 106 W HA 0.763 5.423 4.660 0.000 0.000 0.340 106 W C -0.558 175.931 176.519 -0.050 0.000 1.060 106 W CA -0.576 56.673 57.345 -0.161 0.000 1.218 106 W CB 2.340 31.734 29.460 -0.110 0.000 1.410 106 W HN 0.722 nan 8.180 nan 0.000 0.528 107 S N 0.906 116.602 115.700 -0.006 0.000 2.566 107 S HA 0.749 5.219 4.470 0.000 0.000 0.298 107 S C -1.507 172.795 174.600 -0.496 0.000 1.083 107 S CA -0.786 57.400 58.200 -0.023 0.000 0.978 107 S CB 1.384 64.690 63.200 0.175 0.000 1.073 107 S HN 0.388 nan 8.310 nan 0.000 0.491 108 Y N -0.030 120.134 120.300 -0.227 0.000 2.536 108 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 108 Y C -0.006 175.765 175.900 -0.215 0.000 1.000 108 Y CA -0.826 57.092 58.100 -0.304 0.000 1.051 108 Y CB 2.144 40.367 38.460 -0.394 0.000 1.259 108 Y HN 0.716 nan 8.280 nan 0.000 0.468 109 E N 1.942 122.145 120.200 0.004 0.000 2.260 109 E HA 0.303 4.653 4.350 0.000 0.000 0.266 109 E C -1.958 174.703 176.600 0.103 0.000 0.887 109 E CA -0.767 55.691 56.400 0.096 0.000 0.777 109 E CB 1.856 31.565 29.700 0.015 0.000 1.205 109 E HN 0.570 nan 8.360 nan 0.000 0.414 110 Y N 1.376 121.738 120.300 0.105 0.000 2.712 110 Y HA 0.188 4.738 4.550 0.000 0.000 0.328 110 Y C 0.859 176.792 175.900 0.054 0.000 0.995 110 Y CA -0.728 57.447 58.100 0.125 0.000 1.283 110 Y CB 1.267 39.884 38.460 0.262 0.000 1.092 110 Y HN 0.503 nan 8.280 nan 0.000 0.519 111 T N -3.486 111.130 114.554 0.104 0.000 3.248 111 T HA 0.079 4.429 4.350 0.000 0.000 0.271 111 T C 0.672 175.323 174.700 -0.082 0.000 1.005 111 T CA -0.316 61.801 62.100 0.028 0.000 0.902 111 T CB 0.033 68.914 68.868 0.020 0.000 1.102 111 T HN 0.334 nan 8.240 nan 0.000 0.548 112 D N 1.411 121.678 120.400 -0.221 0.000 2.097 112 D HA -0.031 4.609 4.640 0.000 0.000 0.195 112 D C 0.928 176.895 176.300 -0.555 0.000 0.989 112 D CA 1.653 55.341 54.000 -0.520 0.000 0.827 112 D CB 0.078 40.289 40.800 -0.981 0.000 0.966 112 D HN 0.613 nan 8.370 nan 0.000 0.456 113 Y N -0.160 120.191 120.300 0.086 0.000 2.740 113 Y HA 0.283 4.833 4.550 0.000 0.000 0.257 113 Y C 1.109 177.036 175.900 0.044 0.000 1.064 113 Y CA -0.435 57.699 58.100 0.058 0.000 1.351 113 Y CB -0.178 38.315 38.460 0.055 0.000 1.439 113 Y HN -0.318 nan 8.280 nan 0.000 0.488 114 E N 1.291 121.624 120.200 0.222 0.000 2.250 114 E HA 0.167 4.517 4.350 0.000 0.000 0.265 114 E C -1.140 175.512 176.600 0.086 0.000 1.033 114 E CA -0.338 56.134 56.400 0.119 0.000 0.888 114 E CB 0.952 30.703 29.700 0.085 0.000 1.151 114 E HN 0.155 nan 8.360 nan 0.000 0.412 115 D N 1.267 121.704 120.400 0.062 0.000 2.564 115 D HA 0.172 4.812 4.640 0.000 0.000 0.226 115 D C -0.776 175.568 176.300 0.073 0.000 1.149 115 D CA -0.306 53.732 54.000 0.063 0.000 0.994 115 D CB -0.216 40.611 40.800 0.046 0.000 1.029 115 D HN 0.007 nan 8.370 nan 0.000 0.517 116 L N 1.960 123.246 121.223 0.105 0.000 2.292 116 L HA 0.648 4.988 4.340 0.000 0.000 0.284 116 L C -0.333 176.672 176.870 0.226 0.000 1.065 116 L CA -0.215 54.697 54.840 0.120 0.000 0.806 116 L CB 0.986 43.073 42.059 0.046 0.000 1.175 116 L HN 0.200 nan 8.230 nan 0.000 0.431 117 S N 4.402 120.247 115.700 0.242 0.000 2.552 117 S HA 0.872 5.342 4.470 0.000 0.000 0.272 117 S C -0.997 173.808 174.600 0.343 0.000 1.150 117 S CA -0.617 57.720 58.200 0.229 0.000 0.849 117 S CB 1.042 64.322 63.200 0.133 0.000 1.113 117 S HN 0.978 nan 8.310 nan 0.000 0.458 118 F N -0.831 119.285 119.950 0.277 0.000 2.773 118 F HA 0.778 5.305 4.527 0.000 0.000 0.314 118 F C -1.528 174.477 175.800 0.342 0.000 1.160 118 F CA -1.011 57.145 58.000 0.261 0.000 0.920 118 F CB 0.202 39.354 39.000 0.253 0.000 1.323 118 F HN 0.439 nan 8.300 nan 0.000 0.457 119 D N 0.623 121.343 120.400 0.533 0.000 2.229 119 D HA 0.482 5.122 4.640 0.000 0.000 0.249 119 D C -1.049 175.660 176.300 0.682 0.000 1.027 119 D CA -0.256 54.025 54.000 0.467 0.000 0.923 119 D CB 1.905 42.845 40.800 0.233 0.000 1.174 119 D HN 0.605 nan 8.370 nan 0.000 0.443 120 S N 1.306 117.396 115.700 0.650 0.000 2.746 120 S HA 0.379 4.849 4.470 0.000 0.000 0.273 120 S C -1.569 173.355 174.600 0.540 0.000 1.172 120 S CA -0.573 58.038 58.200 0.686 0.000 1.116 120 S CB -0.282 63.456 63.200 0.897 0.000 1.057 120 S HN 0.263 nan 8.310 nan 0.000 0.483 121 Y N 2.613 123.122 120.300 0.349 0.000 2.457 121 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 121 Y C 0.605 176.664 175.900 0.266 0.000 1.119 121 Y CA -0.994 57.281 58.100 0.292 0.000 1.143 121 Y CB 1.530 40.088 38.460 0.163 0.000 1.230 121 Y HN 0.565 nan 8.280 nan 0.000 0.469 122 M N 3.737 123.610 119.600 0.454 0.000 2.239 122 M HA 0.185 4.665 4.480 0.000 0.000 0.348 122 M C -0.950 175.505 176.300 0.258 0.000 1.239 122 M CA -0.173 55.328 55.300 0.336 0.000 1.114 122 M CB 0.230 33.027 32.600 0.327 0.000 1.641 122 M HN 0.432 nan 8.290 nan 0.000 0.453 123 I N 7.406 128.095 120.570 0.199 0.000 2.452 123 I HA 0.219 4.389 4.170 0.000 0.000 0.287 123 I C -1.996 174.179 176.117 0.097 0.000 1.079 123 I CA -1.982 59.398 61.300 0.133 0.000 1.387 123 I CB 0.131 38.200 38.000 0.115 0.000 1.404 123 I HN 0.502 nan 8.210 nan 0.000 0.522 124 P HA 0.068 nan 4.420 nan 0.000 0.267 124 P C 1.005 178.311 177.300 0.010 0.000 1.200 124 P CA 0.107 63.215 63.100 0.014 0.000 0.772 124 P CB 0.529 32.226 31.700 -0.005 0.000 0.855 125 T N 0.312 114.859 114.554 -0.012 0.000 2.759 125 T HA -0.163 4.187 4.350 0.000 0.000 0.269 125 T C 1.764 176.462 174.700 -0.003 0.000 1.042 125 T CA 2.103 64.201 62.100 -0.003 0.000 1.140 125 T CB -0.643 68.215 68.868 -0.017 0.000 0.864 125 T HN 0.605 nan 8.240 nan 0.000 0.455 126 S N 1.637 117.329 115.700 -0.013 0.000 2.423 126 S HA -0.050 4.420 4.470 0.000 0.000 0.231 126 S C 1.515 176.114 174.600 -0.001 0.000 1.014 126 S CA 0.709 58.903 58.200 -0.009 0.000 0.965 126 S CB -0.283 62.907 63.200 -0.016 0.000 0.785 126 S HN 0.621 nan 8.310 nan 0.000 0.495 127 E N 0.713 120.916 120.200 0.005 0.000 2.465 127 E HA 0.310 4.660 4.350 0.000 0.000 0.195 127 E C -0.424 176.188 176.600 0.021 0.000 1.028 127 E CA -0.318 56.088 56.400 0.011 0.000 0.899 127 E CB 0.126 29.834 29.700 0.012 0.000 1.032 127 E HN 0.520 nan 8.360 nan 0.000 0.468 128 L N 2.103 123.339 121.223 0.022 0.000 2.416 128 L HA 0.111 4.451 4.340 0.000 0.000 0.272 128 L C 0.587 177.470 176.870 0.023 0.000 1.161 128 L CA 0.177 55.035 54.840 0.029 0.000 0.845 128 L CB 0.419 42.495 42.059 0.028 0.000 1.119 128 L HN -0.091 nan 8.230 nan 0.000 0.464 129 K N 3.502 123.918 120.400 0.026 0.000 2.144 129 K HA 0.319 4.639 4.320 0.000 0.000 0.270 129 K C -2.287 174.323 176.600 0.017 0.000 1.005 129 K CA -1.810 54.489 56.287 0.020 0.000 0.932 129 K CB 0.437 32.950 32.500 0.023 0.000 1.021 129 K HN 0.261 nan 8.250 nan 0.000 0.462 130 P HA -0.125 nan 4.420 nan 0.000 0.260 130 P C 0.565 177.870 177.300 0.008 0.000 1.172 130 P CA 1.233 64.338 63.100 0.008 0.000 0.760 130 P CB 0.295 31.999 31.700 0.006 0.000 0.773 131 G N 1.937 110.740 108.800 0.005 0.000 2.195 131 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 131 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 131 G C 0.123 175.026 174.900 0.004 0.000 0.984 131 G CA -0.364 44.738 45.100 0.002 0.000 0.633 131 G HN 0.539 nan 8.290 nan 0.000 0.525 132 E N 0.006 120.214 120.200 0.013 0.000 2.343 132 E HA 0.517 4.867 4.350 0.000 0.000 0.269 132 E C 0.366 176.970 176.600 0.006 0.000 1.047 132 E CA -0.587 55.826 56.400 0.022 0.000 0.874 132 E CB 0.907 30.633 29.700 0.043 0.000 1.033 132 E HN 0.311 nan 8.360 nan 0.000 0.409 133 L N 3.066 124.284 121.223 -0.009 0.000 2.313 133 L HA 0.244 4.584 4.340 0.000 0.000 0.282 133 L C 0.809 177.680 176.870 0.002 0.000 1.092 133 L CA -0.155 54.659 54.840 -0.044 0.000 0.831 133 L CB 0.283 42.243 42.059 -0.164 0.000 1.159 133 L HN 0.320 nan 8.230 nan 0.000 0.442 134 R N 4.048 124.552 120.500 0.007 0.000 2.538 134 R HA 0.097 4.437 4.340 0.000 0.000 0.282 134 R C 0.737 177.074 176.300 0.062 0.000 1.009 134 R CA 0.168 56.290 56.100 0.037 0.000 1.063 134 R CB 0.215 30.533 30.300 0.029 0.000 0.945 134 R HN 0.753 nan 8.270 nan 0.000 0.414 135 L N 2.505 123.796 121.223 0.113 0.000 5.081 135 L HA -0.355 3.985 4.340 0.000 0.000 0.423 135 L C 0.712 177.684 176.870 0.170 0.000 1.019 135 L CA 0.709 55.658 54.840 0.181 0.000 1.223 135 L CB -1.358 40.820 42.059 0.199 0.000 1.940 135 L HN 0.717 nan 8.230 nan 0.000 0.675 136 L N -0.994 120.309 121.223 0.134 0.000 2.537 136 L HA 0.213 4.553 4.340 0.000 0.000 0.224 136 L C 1.262 178.334 176.870 0.336 0.000 1.065 136 L CA 0.048 55.002 54.840 0.189 0.000 0.860 136 L CB 0.165 42.217 42.059 -0.011 0.000 1.086 136 L HN 0.126 nan 8.230 nan 0.000 0.482 137 E N 1.680 122.042 120.200 0.269 0.000 2.366 137 E HA 0.282 4.632 4.350 0.000 0.000 0.266 137 E C -0.341 176.403 176.600 0.241 0.000 1.051 137 E CA -0.003 56.564 56.400 0.277 0.000 0.884 137 E CB 1.982 31.798 29.700 0.193 0.000 1.006 137 E HN -0.041 nan 8.360 nan 0.000 0.417 138 V N -1.165 118.881 119.914 0.220 0.000 2.960 138 V HA 0.262 4.382 4.120 0.000 0.000 0.315 138 V C 0.787 177.006 176.094 0.207 0.000 1.087 138 V CA -0.810 61.639 62.300 0.249 0.000 0.982 138 V CB 1.846 33.847 31.823 0.297 0.000 1.039 138 V HN 0.565 nan 8.190 nan 0.000 0.437 139 D N 1.630 122.170 120.400 0.233 0.000 2.097 139 D HA -0.103 4.537 4.640 0.000 0.000 0.197 139 D C 0.282 176.678 176.300 0.161 0.000 0.984 139 D CA 1.283 55.389 54.000 0.175 0.000 0.826 139 D CB -0.476 40.424 40.800 0.167 0.000 0.973 139 D HN 0.587 nan 8.370 nan 0.000 0.460 140 N N 0.765 119.604 118.700 0.232 0.000 2.479 140 N HA 0.273 5.013 4.740 0.000 0.000 0.261 140 N C -0.411 175.250 175.510 0.252 0.000 0.979 140 N CA -0.446 52.713 53.050 0.181 0.000 0.930 140 N CB 1.888 40.479 38.487 0.173 0.000 1.172 140 N HN 0.128 nan 8.380 nan 0.000 0.499 141 R N 0.143 120.706 120.500 0.105 0.000 2.577 141 R HA 0.423 4.763 4.340 0.000 0.000 0.269 141 R C -0.008 176.325 176.300 0.055 0.000 1.084 141 R CA -0.671 55.453 56.100 0.040 0.000 1.163 141 R CB 0.842 31.087 30.300 -0.092 0.000 1.100 141 R HN 0.165 nan 8.270 nan 0.000 0.547 142 V N 2.917 122.801 119.914 -0.051 0.000 2.299 142 V HA 0.091 4.211 4.120 0.000 0.000 0.255 142 V C 0.081 176.115 176.094 -0.099 0.000 1.100 142 V CA -0.469 61.807 62.300 -0.039 0.000 0.938 142 V CB 0.648 32.318 31.823 -0.255 0.000 1.139 142 V HN 0.421 nan 8.190 nan 0.000 0.490 143 V N 7.042 126.742 119.914 -0.357 0.000 2.572 143 V HA 0.342 4.462 4.120 0.000 0.000 0.291 143 V C 0.123 176.203 176.094 -0.023 0.000 1.039 143 V CA 0.195 62.169 62.300 -0.543 0.000 1.055 143 V CB 0.834 31.644 31.823 -1.688 0.000 0.969 143 V HN 0.621 nan 8.190 nan 0.000 0.482 144 L N 6.501 127.692 121.223 -0.053 0.000 2.424 144 L HA 0.549 4.889 4.340 0.000 0.000 0.258 144 L C -2.693 174.018 176.870 -0.265 0.000 0.995 144 L CA -1.854 52.861 54.840 -0.207 0.000 0.821 144 L CB 3.276 45.270 42.059 -0.107 0.000 1.383 144 L HN 0.376 nan 8.230 nan 0.000 0.410 145 P HA 0.188 nan 4.420 nan 0.000 0.286 145 P C -0.908 176.326 177.300 -0.110 0.000 1.269 145 P CA -0.525 62.447 63.100 -0.213 0.000 0.787 145 P CB 1.066 32.614 31.700 -0.253 0.000 0.920 146 M N 0.546 120.124 119.600 -0.036 0.000 2.226 146 M HA 0.237 4.717 4.480 0.000 0.000 0.324 146 M C 0.289 176.578 176.300 -0.020 0.000 1.112 146 M CA 0.283 55.571 55.300 -0.021 0.000 1.176 146 M CB -0.105 32.501 32.600 0.009 0.000 1.430 146 M HN 0.386 nan 8.290 nan 0.000 0.462 147 E N -0.619 119.566 120.200 -0.025 0.000 2.722 147 E HA -0.187 4.163 4.350 0.000 0.000 0.265 147 E C -1.089 175.500 176.600 -0.019 0.000 1.081 147 E CA 0.772 57.161 56.400 -0.019 0.000 0.781 147 E CB -1.493 28.206 29.700 -0.002 0.000 1.372 147 E HN 0.714 nan 8.360 nan 0.000 0.423 148 M N -0.068 119.512 119.600 -0.034 0.000 2.518 148 M HA 0.250 4.730 4.480 0.000 0.000 0.300 148 M C -0.076 176.200 176.300 -0.041 0.000 1.175 148 M CA -0.612 54.669 55.300 -0.031 0.000 0.890 148 M CB 2.209 34.786 32.600 -0.038 0.000 1.710 148 M HN -0.207 nan 8.290 nan 0.000 0.453 149 T N 3.871 118.408 114.554 -0.029 0.000 2.752 149 T HA 0.495 4.845 4.350 0.000 0.000 0.295 149 T C -0.183 174.495 174.700 -0.037 0.000 0.923 149 T CA 0.081 62.162 62.100 -0.032 0.000 1.112 149 T CB -0.343 68.512 68.868 -0.022 0.000 0.884 149 T HN 0.355 nan 8.240 nan 0.000 0.525 150 I N 2.981 123.521 120.570 -0.051 0.000 2.474 150 I HA 0.459 4.629 4.170 0.000 0.000 0.294 150 I C 0.421 176.497 176.117 -0.067 0.000 1.005 150 I CA -1.019 60.244 61.300 -0.062 0.000 1.113 150 I CB 1.938 39.889 38.000 -0.082 0.000 1.289 150 I HN 0.344 nan 8.210 nan 0.000 0.436 151 R N 6.674 127.129 120.500 -0.076 0.000 2.229 151 R HA 0.483 4.823 4.340 0.000 0.000 0.328 151 R C -1.152 175.065 176.300 -0.139 0.000 1.009 151 R CA -0.586 55.460 56.100 -0.090 0.000 0.864 151 R CB 0.813 31.067 30.300 -0.077 0.000 1.085 151 R HN 0.518 nan 8.270 nan 0.000 0.453 152 M N 6.282 125.784 119.600 -0.164 0.000 2.180 152 M HA 0.334 4.814 4.480 0.000 0.000 0.350 152 M C -0.846 175.301 176.300 -0.254 0.000 1.125 152 M CA -0.637 54.498 55.300 -0.275 0.000 1.031 152 M CB 1.470 33.850 32.600 -0.366 0.000 1.623 152 M HN 0.546 nan 8.290 nan 0.000 0.451 153 L N 4.053 125.111 121.223 -0.276 0.000 2.313 153 L HA 0.674 5.014 4.340 0.000 0.000 0.283 153 L C -0.640 176.067 176.870 -0.272 0.000 1.013 153 L CA -0.876 53.835 54.840 -0.215 0.000 0.816 153 L CB 1.816 43.777 42.059 -0.164 0.000 1.236 153 L HN 0.329 nan 8.230 nan 0.000 0.419 154 V N 2.058 121.843 119.914 -0.215 0.000 2.555 154 V HA 0.707 4.827 4.120 0.000 0.000 0.302 154 V C -0.143 175.892 176.094 -0.099 0.000 1.038 154 V CA -0.283 61.897 62.300 -0.199 0.000 0.887 154 V CB 1.794 33.531 31.823 -0.144 0.000 0.991 154 V HN 0.861 nan 8.190 nan 0.000 0.434 155 S N 2.346 117.995 115.700 -0.085 0.000 2.790 155 S HA 0.829 5.299 4.470 0.000 0.000 0.292 155 S C -1.057 173.497 174.600 -0.077 0.000 1.197 155 S CA -0.010 58.150 58.200 -0.067 0.000 0.851 155 S CB 2.071 65.216 63.200 -0.091 0.000 1.217 155 S HN 1.047 nan 8.310 nan 0.000 0.526 156 S N -0.484 115.149 115.700 -0.112 0.000 2.588 156 S HA 0.551 5.021 4.470 0.000 0.000 0.275 156 S C -0.891 173.575 174.600 -0.223 0.000 1.130 156 S CA -0.428 57.662 58.200 -0.184 0.000 0.855 156 S CB 1.745 64.915 63.200 -0.050 0.000 1.116 156 S HN 0.699 nan 8.310 nan 0.000 0.472 157 E N 0.873 120.866 120.200 -0.346 0.000 2.538 157 E HA 0.159 4.509 4.350 0.000 0.000 0.207 157 E C -0.500 176.010 176.600 -0.149 0.000 1.002 157 E CA 0.187 56.453 56.400 -0.223 0.000 0.952 157 E CB 0.483 30.070 29.700 -0.188 0.000 1.031 157 E HN 0.752 nan 8.360 nan 0.000 0.476 158 D N -1.044 119.263 120.400 -0.155 0.000 2.640 158 D HA -0.001 4.639 4.640 0.000 0.000 0.120 158 D C 0.671 176.889 176.300 -0.137 0.000 1.354 158 D CA -0.126 53.798 54.000 -0.126 0.000 1.528 158 D CB -0.145 40.572 40.800 -0.138 0.000 1.963 158 D HN -0.076 nan 8.370 nan 0.000 0.191 159 V N -0.473 119.326 119.914 -0.191 0.000 3.556 159 V HA 0.544 4.664 4.120 0.000 0.000 0.292 159 V C 0.419 176.308 176.094 -0.341 0.000 1.030 159 V CA -1.120 61.027 62.300 -0.255 0.000 1.009 159 V CB 0.112 31.757 31.823 -0.296 0.000 1.242 159 V HN 0.354 nan 8.190 nan 0.000 0.431 160 L N 1.759 122.785 121.223 -0.328 0.000 2.417 160 L HA 0.513 4.853 4.340 0.000 0.000 0.268 160 L C 0.320 176.893 176.870 -0.495 0.000 1.158 160 L CA -0.031 54.649 54.840 -0.266 0.000 0.819 160 L CB 0.097 42.064 42.059 -0.153 0.000 1.112 160 L HN 0.755 nan 8.230 nan 0.000 0.458 161 H N 0.483 119.536 119.070 -0.028 0.000 2.943 161 H HA 0.490 5.046 4.556 0.000 0.000 0.323 161 H C -1.202 174.257 175.328 0.218 0.000 1.296 161 H CA -0.745 55.326 56.048 0.039 0.000 1.155 161 H CB 2.260 31.918 29.762 -0.174 0.000 1.882 161 H HN 0.445 nan 8.280 nan 0.000 0.553 162 S N 0.279 116.318 115.700 0.565 0.000 2.649 162 S HA 0.169 4.639 4.470 0.000 0.000 0.274 162 S C -1.874 173.052 174.600 0.543 0.000 1.176 162 S CA -0.645 57.832 58.200 0.461 0.000 0.988 162 S CB 0.561 63.918 63.200 0.262 0.000 1.071 162 S HN 0.479 nan 8.310 nan 0.000 0.478 163 W N 5.670 127.051 121.300 0.136 0.000 2.387 163 W HA 0.653 5.313 4.660 0.000 0.000 0.310 163 W C -0.174 176.265 176.519 -0.134 0.000 1.181 163 W CA 0.031 57.207 57.345 -0.283 0.000 1.333 163 W CB 0.563 29.725 29.460 -0.498 0.000 1.286 163 W HN 0.800 nan 8.180 nan 0.000 0.455 164 A N 4.353 126.896 122.820 -0.461 0.000 2.435 164 A HA 0.824 5.144 4.320 0.000 0.000 0.304 164 A C -1.792 175.476 177.584 -0.527 0.000 1.064 164 A CA -0.747 51.077 52.037 -0.355 0.000 0.727 164 A CB 1.877 20.802 19.000 -0.125 0.000 1.284 164 A HN 0.375 nan 8.150 nan 0.000 0.415 165 V N 3.665 123.354 119.914 -0.376 0.000 2.516 165 V HA 0.233 4.353 4.120 0.000 0.000 0.271 165 V C -2.084 173.925 176.094 -0.142 0.000 0.992 165 V CA -0.782 61.344 62.300 -0.290 0.000 0.857 165 V CB 1.388 33.001 31.823 -0.349 0.000 1.047 165 V HN 0.751 nan 8.190 nan 0.000 0.455 166 P HA -0.176 nan 4.420 nan 0.000 0.216 166 P C 1.743 179.019 177.300 -0.040 0.000 1.154 166 P CA 1.906 64.987 63.100 -0.032 0.000 0.865 166 P CB 0.243 31.952 31.700 0.014 0.000 0.789 167 S N -0.810 114.882 115.700 -0.014 0.000 2.400 167 S HA -0.114 4.356 4.470 0.000 0.000 0.232 167 S C 1.703 176.229 174.600 -0.123 0.000 1.025 167 S CA 1.125 59.312 58.200 -0.023 0.000 0.993 167 S CB -1.015 62.234 63.200 0.082 0.000 0.808 167 S HN 0.162 nan 8.310 nan 0.000 0.478 168 L N 0.643 121.779 121.223 -0.145 0.000 2.607 168 L HA 0.299 4.639 4.340 0.000 0.000 0.228 168 L C 1.426 178.219 176.870 -0.128 0.000 1.123 168 L CA 0.204 54.947 54.840 -0.163 0.000 0.890 168 L CB -0.237 41.724 42.059 -0.163 0.000 1.103 168 L HN 0.499 nan 8.230 nan 0.000 0.468 169 G N 1.201 109.926 108.800 -0.125 0.000 2.225 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 169 G C -0.156 174.696 174.900 -0.080 0.000 1.060 169 G CA -0.099 44.927 45.100 -0.124 0.000 0.833 169 G HN 0.220 nan 8.290 nan 0.000 0.498 170 L N -0.754 120.427 121.223 -0.071 0.000 2.334 170 L HA 0.853 5.193 4.340 0.000 0.000 0.276 170 L C 0.269 177.123 176.870 -0.027 0.000 1.014 170 L CA -0.950 53.873 54.840 -0.028 0.000 0.815 170 L CB 2.353 44.413 42.059 0.001 0.000 1.268 170 L HN 0.169 nan 8.230 nan 0.000 0.428 171 K N 1.683 122.100 120.400 0.028 0.000 2.610 171 K HA 0.371 4.691 4.320 0.000 0.000 0.274 171 K C -1.743 174.908 176.600 0.084 0.000 1.049 171 K CA -0.234 56.083 56.287 0.050 0.000 0.945 171 K CB 1.732 34.251 32.500 0.031 0.000 1.313 171 K HN 0.619 nan 8.250 nan 0.000 0.463 172 T N 2.756 117.395 114.554 0.141 0.000 2.937 172 T HA 0.223 4.573 4.350 0.000 0.000 0.297 172 T C -1.204 173.589 174.700 0.155 0.000 0.991 172 T CA -0.709 61.464 62.100 0.121 0.000 0.990 172 T CB 1.280 70.212 68.868 0.107 0.000 0.991 172 T HN 0.422 nan 8.240 nan 0.000 0.440 173 D N 2.475 122.944 120.400 0.114 0.000 2.399 173 D HA 0.421 5.061 4.640 0.000 0.000 0.241 173 D C 0.007 176.386 176.300 0.131 0.000 1.133 173 D CA 0.010 54.088 54.000 0.129 0.000 0.890 173 D CB 0.740 41.583 40.800 0.073 0.000 1.201 173 D HN 0.641 nan 8.370 nan 0.000 0.432 174 A N 2.960 125.890 122.820 0.184 0.000 2.322 174 A HA 0.496 4.816 4.320 0.000 0.000 0.327 174 A C -0.198 177.427 177.584 0.069 0.000 1.394 174 A CA -0.571 51.560 52.037 0.157 0.000 0.921 174 A CB -0.205 18.984 19.000 0.315 0.000 1.153 174 A HN 0.493 nan 8.150 nan 0.000 0.523 175 I N 4.765 125.345 120.570 0.016 0.000 2.378 175 I HA 0.337 4.507 4.170 0.000 0.000 0.291 175 I C -2.074 174.019 176.117 -0.040 0.000 0.992 175 I CA -2.398 58.891 61.300 -0.019 0.000 1.154 175 I CB 2.357 40.346 38.000 -0.018 0.000 1.315 175 I HN 0.431 nan 8.210 nan 0.000 0.448 176 P HA 0.049 nan 4.420 nan 0.000 0.268 176 P C 0.730 177.998 177.300 -0.053 0.000 1.204 176 P CA 0.517 63.577 63.100 -0.065 0.000 0.768 176 P CB 0.909 32.565 31.700 -0.074 0.000 0.842 177 G N 1.817 110.586 108.800 -0.052 0.000 2.159 177 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 177 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 177 G C 0.196 175.073 174.900 -0.039 0.000 0.977 177 G CA 0.076 45.150 45.100 -0.042 0.000 0.652 177 G HN 0.808 nan 8.290 nan 0.000 0.531 178 R N -0.855 119.620 120.500 -0.042 0.000 2.725 178 R HA 0.705 5.045 4.340 0.000 0.000 0.277 178 R C -1.628 174.645 176.300 -0.045 0.000 0.987 178 R CA -1.081 54.996 56.100 -0.038 0.000 0.901 178 R CB 1.160 31.442 30.300 -0.031 0.000 1.207 178 R HN 0.289 nan 8.270 nan 0.000 0.463 179 L N 3.929 125.124 121.223 -0.046 0.000 2.384 179 L HA 0.432 4.772 4.340 0.000 0.000 0.261 179 L C -1.329 175.508 176.870 -0.056 0.000 1.024 179 L CA -0.453 54.352 54.840 -0.058 0.000 0.899 179 L CB 1.022 43.046 42.059 -0.059 0.000 1.243 179 L HN 0.530 nan 8.230 nan 0.000 0.449 180 N N 3.350 122.017 118.700 -0.055 0.000 2.488 180 N HA 0.227 4.967 4.740 0.000 0.000 0.274 180 N C -0.687 174.783 175.510 -0.067 0.000 1.111 180 N CA -0.077 52.945 53.050 -0.047 0.000 0.974 180 N CB 1.448 39.920 38.487 -0.025 0.000 1.089 180 N HN 0.605 nan 8.380 nan 0.000 0.465 181 Q N 0.896 120.661 119.800 -0.058 0.000 2.266 181 Q HA 0.549 4.889 4.340 0.000 0.000 0.261 181 Q C -1.043 174.924 176.000 -0.054 0.000 0.985 181 Q CA -0.468 55.294 55.803 -0.069 0.000 0.873 181 Q CB 1.362 30.063 28.738 -0.061 0.000 1.306 181 Q HN 0.538 nan 8.270 nan 0.000 0.447 182 T N 0.991 115.508 114.554 -0.062 0.000 2.853 182 T HA 0.481 4.831 4.350 0.000 0.000 0.311 182 T C -1.358 173.316 174.700 -0.044 0.000 1.307 182 T CA -0.346 61.732 62.100 -0.037 0.000 1.019 182 T CB 1.632 70.502 68.868 0.003 0.000 1.264 182 T HN 0.761 nan 8.240 nan 0.000 0.497 183 T N 1.696 116.231 114.554 -0.032 0.000 2.888 183 T HA 0.778 5.128 4.350 0.000 0.000 0.284 183 T C -0.629 174.057 174.700 -0.023 0.000 1.017 183 T CA -0.842 61.237 62.100 -0.036 0.000 1.022 183 T CB 1.341 70.187 68.868 -0.037 0.000 1.013 183 T HN 0.659 nan 8.240 nan 0.000 0.465 184 L N 3.103 124.310 121.223 -0.028 0.000 2.381 184 L HA 0.809 5.149 4.340 0.000 0.000 0.268 184 L C -1.394 175.447 176.870 -0.048 0.000 0.997 184 L CA -1.059 53.767 54.840 -0.024 0.000 0.818 184 L CB 2.045 44.111 42.059 0.012 0.000 1.310 184 L HN 0.761 nan 8.230 nan 0.000 0.416 185 M N 4.607 124.168 119.600 -0.066 0.000 2.284 185 M HA 0.201 4.681 4.480 0.000 0.000 0.229 185 M C -1.547 174.692 176.300 -0.102 0.000 0.984 185 M CA -0.019 55.238 55.300 -0.072 0.000 1.016 185 M CB 1.505 34.071 32.600 -0.057 0.000 2.379 185 M HN 0.626 nan 8.290 nan 0.000 0.459 186 S N 1.547 117.177 115.700 -0.116 0.000 2.475 186 S HA 0.418 4.888 4.470 0.000 0.000 0.281 186 S C 0.933 175.471 174.600 -0.103 0.000 1.198 186 S CA -0.120 57.982 58.200 -0.163 0.000 1.063 186 S CB 0.930 64.011 63.200 -0.200 0.000 0.972 186 S HN 0.706 nan 8.310 nan 0.000 0.486 187 S N 4.189 119.827 115.700 -0.103 0.000 2.522 187 S HA 0.182 4.652 4.470 0.000 0.000 0.227 187 S C 0.543 175.130 174.600 -0.022 0.000 0.986 187 S CA 0.511 58.680 58.200 -0.051 0.000 0.929 187 S CB 0.000 63.174 63.200 -0.044 0.000 0.769 187 S HN 0.673 nan 8.310 nan 0.000 0.529 188 R N 0.516 121.005 120.500 -0.018 0.000 2.774 188 R HA 0.420 4.760 4.340 0.000 0.000 0.272 188 R C -3.056 173.315 176.300 0.119 0.000 1.000 188 R CA -2.085 54.047 56.100 0.053 0.000 0.906 188 R CB 1.201 31.560 30.300 0.098 0.000 1.227 188 R HN 0.007 nan 8.270 nan 0.000 0.468 189 P HA 0.402 nan 4.420 nan 0.000 0.276 189 P C -0.142 177.243 177.300 0.141 0.000 1.261 189 P CA -0.006 63.153 63.100 0.099 0.000 0.800 189 P CB 1.229 32.942 31.700 0.022 0.000 1.066 190 G N -0.883 107.934 108.800 0.028 0.000 2.325 190 G HA2 0.144 4.104 3.960 0.000 0.000 0.285 190 G HA3 0.144 4.104 3.960 0.000 0.000 0.285 190 G C -2.033 172.626 174.900 -0.402 0.000 1.303 190 G CA -0.841 44.141 45.100 -0.197 0.000 0.970 190 G HN 0.482 nan 8.290 nan 0.000 0.490 191 L N 0.274 121.101 121.223 -0.660 0.000 2.333 191 L HA 0.640 4.980 4.340 0.000 0.000 0.280 191 L C -1.124 175.205 176.870 -0.901 0.000 1.004 191 L CA -0.756 53.728 54.840 -0.593 0.000 0.820 191 L CB 1.708 43.582 42.059 -0.308 0.000 1.247 191 L HN 0.567 nan 8.230 nan 0.000 0.416 192 Y N 2.003 122.183 120.300 -0.199 0.000 2.350 192 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 192 Y C -0.536 175.236 175.900 -0.213 0.000 0.961 192 Y CA -0.677 57.371 58.100 -0.086 0.000 1.100 192 Y CB 1.502 39.915 38.460 -0.078 0.000 1.179 192 Y HN 0.332 nan 8.280 nan 0.000 0.454 193 Y N 1.051 121.365 120.300 0.024 0.000 2.453 193 Y HA 0.823 5.373 4.550 0.000 0.000 0.326 193 Y C 0.735 176.588 175.900 -0.078 0.000 1.186 193 Y CA -0.876 57.205 58.100 -0.031 0.000 1.200 193 Y CB 2.116 40.563 38.460 -0.022 0.000 1.247 193 Y HN 0.710 nan 8.280 nan 0.000 0.482 194 G N 0.536 109.356 108.800 0.033 0.000 2.660 194 G HA2 0.624 4.584 3.960 0.000 0.000 0.290 194 G HA3 0.624 4.584 3.960 0.000 0.000 0.290 194 G C -2.087 172.788 174.900 -0.041 0.000 1.432 194 G CA -0.978 44.067 45.100 -0.092 0.000 0.807 194 G HN 0.473 nan 8.290 nan 0.000 0.485 195 Q N -0.989 118.788 119.800 -0.037 0.000 2.421 195 Q HA 0.419 4.759 4.340 0.000 0.000 0.280 195 Q C -0.712 175.364 176.000 0.127 0.000 1.085 195 Q CA -0.794 55.042 55.803 0.055 0.000 0.807 195 Q CB 2.935 31.678 28.738 0.009 0.000 1.405 195 Q HN 0.730 nan 8.270 nan 0.000 0.419 196 C N 1.337 120.813 119.300 0.294 0.000 2.523 196 C HA 0.057 4.517 4.460 0.000 0.000 0.406 196 C C 0.741 175.924 174.990 0.323 0.000 1.449 196 C CA 0.455 59.755 59.018 0.471 0.000 1.588 196 C CB -0.840 27.189 27.740 0.482 0.000 2.514 196 C HN 0.764 nan 8.230 nan 0.000 0.606 197 S N 3.331 119.246 115.700 0.358 0.000 2.562 197 S HA 0.257 4.727 4.470 0.000 0.000 0.246 197 S C -0.431 174.328 174.600 0.264 0.000 1.056 197 S CA -0.070 58.298 58.200 0.280 0.000 1.042 197 S CB -0.221 63.072 63.200 0.155 0.000 0.822 197 S HN 0.866 nan 8.310 nan 0.000 0.465 198 E N 1.436 121.809 120.200 0.288 0.000 2.307 198 E HA 0.313 4.663 4.350 0.000 0.000 0.280 198 E C -0.788 175.618 176.600 -0.323 0.000 0.900 198 E CA -0.462 55.951 56.400 0.022 0.000 0.790 198 E CB 0.862 30.575 29.700 0.022 0.000 1.261 198 E HN 0.271 nan 8.360 nan 0.000 0.405 199 I N 5.049 125.248 120.570 -0.620 0.000 2.828 199 I HA -0.082 4.088 4.170 0.000 0.000 0.292 199 I C 0.427 176.265 176.117 -0.465 0.000 1.206 199 I CA 0.533 61.258 61.300 -0.959 0.000 1.420 199 I CB 0.116 37.834 38.000 -0.470 0.000 1.368 199 I HN 0.839 nan 8.210 nan 0.000 0.556 200 C N 5.070 124.182 119.300 -0.313 0.000 3.240 200 C HA 0.798 5.258 4.460 0.000 0.000 0.271 200 C C 0.692 175.852 174.990 0.284 0.000 1.534 200 C CA 0.002 58.966 59.018 -0.090 0.000 1.796 200 C CB -1.267 26.383 27.740 -0.150 0.000 2.892 200 C HN 1.211 nan 8.230 nan 0.000 0.566 201 G N 1.252 110.186 108.800 0.223 0.000 2.396 201 G HA2 0.002 3.962 3.960 0.000 0.000 0.254 201 G HA3 0.002 3.962 3.960 0.000 0.000 0.254 201 G C 0.574 175.559 174.900 0.142 0.000 1.248 201 G CA -0.002 45.293 45.100 0.326 0.000 1.033 201 G HN 0.334 nan 8.290 nan 0.000 0.502 202 S N 0.473 116.163 115.700 -0.017 0.000 2.378 202 S HA -0.176 4.294 4.470 0.000 0.000 0.229 202 S C 1.533 175.824 174.600 -0.515 0.000 1.052 202 S CA 2.081 60.084 58.200 -0.328 0.000 1.084 202 S CB -0.268 62.653 63.200 -0.466 0.000 0.950 202 S HN 0.621 nan 8.310 nan 0.000 0.440 203 N N 0.247 118.195 118.700 -1.255 0.000 2.380 203 N HA 0.141 4.881 4.740 0.000 0.000 0.255 203 N C 0.634 175.927 175.510 -0.363 0.000 1.158 203 N CA -0.013 52.589 53.050 -0.747 0.000 0.878 203 N CB 0.195 38.253 38.487 -0.715 0.000 1.138 203 N HN 0.443 nan 8.380 nan 0.000 0.509 204 H N 0.615 119.519 119.070 -0.276 0.000 2.387 204 H HA 0.029 4.585 4.556 0.000 0.000 0.299 204 H C 1.157 176.383 175.328 -0.169 0.000 1.099 204 H CA 1.745 57.766 56.048 -0.045 0.000 1.315 204 H CB 0.216 29.963 29.762 -0.025 0.000 1.380 204 H HN 0.015 nan 8.280 nan 0.000 0.513 205 S N -0.734 114.585 115.700 -0.634 0.000 2.522 205 S HA 0.024 4.494 4.470 0.000 0.000 0.227 205 S C 0.128 174.157 174.600 -0.951 0.000 0.986 205 S CA 0.423 58.036 58.200 -0.978 0.000 0.929 205 S CB -0.031 62.341 63.200 -1.381 0.000 0.769 205 S HN 0.422 nan 8.310 nan 0.000 0.529 206 F N 1.816 121.755 119.950 -0.019 0.000 2.831 206 F HA 0.443 4.970 4.527 0.000 0.000 0.355 206 F C 0.170 176.057 175.800 0.145 0.000 1.341 206 F CA -0.659 57.373 58.000 0.053 0.000 1.201 206 F CB -0.003 39.011 39.000 0.024 0.000 1.058 206 F HN 0.061 nan 8.300 nan 0.000 0.514 207 M N 0.569 120.332 119.600 0.272 0.000 2.542 207 M HA 0.451 4.931 4.480 0.000 0.000 0.273 207 M C -3.340 173.231 176.300 0.451 0.000 1.296 207 M CA -1.537 53.954 55.300 0.319 0.000 0.631 207 M CB 1.028 33.730 32.600 0.170 0.000 1.747 207 M HN -0.234 nan 8.290 nan 0.000 0.378 208 P HA 0.459 nan 4.420 nan 0.000 0.275 208 P C -0.761 176.747 177.300 0.347 0.000 1.266 208 P CA -0.079 63.220 63.100 0.332 0.000 0.793 208 P CB 1.523 33.385 31.700 0.270 0.000 1.074 209 I N -0.221 120.419 120.570 0.118 0.000 2.465 209 I HA 0.333 4.503 4.170 0.000 0.000 0.291 209 I C -0.567 175.496 176.117 -0.091 0.000 1.014 209 I CA -0.951 60.320 61.300 -0.048 0.000 1.093 209 I CB 2.270 39.977 38.000 -0.488 0.000 1.267 209 I HN -0.027 nan 8.210 nan 0.000 0.431 210 V N 6.956 126.811 119.914 -0.098 0.000 2.482 210 V HA 0.425 4.545 4.120 0.000 0.000 0.295 210 V C -0.246 175.711 176.094 -0.229 0.000 1.026 210 V CA -0.525 61.591 62.300 -0.306 0.000 0.856 210 V CB 1.788 33.394 31.823 -0.363 0.000 1.001 210 V HN 0.469 nan 8.190 nan 0.000 0.424 211 L N 3.839 124.928 121.223 -0.223 0.000 2.307 211 L HA 0.640 4.981 4.340 0.000 0.000 0.282 211 L C 0.122 176.913 176.870 -0.133 0.000 1.051 211 L CA -0.323 54.454 54.840 -0.105 0.000 0.804 211 L CB 1.714 43.781 42.059 0.013 0.000 1.197 211 L HN 0.695 nan 8.230 nan 0.000 0.431 212 E N 3.996 124.115 120.200 -0.135 0.000 2.141 212 E HA 0.306 4.656 4.350 0.000 0.000 0.259 212 E C -1.350 175.191 176.600 -0.098 0.000 0.883 212 E CA -0.677 55.629 56.400 -0.157 0.000 0.744 212 E CB 1.055 30.617 29.700 -0.230 0.000 1.150 212 E HN 0.418 nan 8.360 nan 0.000 0.420 213 L N 6.057 127.271 121.223 -0.015 0.000 2.260 213 L HA 0.374 4.714 4.340 0.000 0.000 0.289 213 L C 0.108 176.971 176.870 -0.011 0.000 1.057 213 L CA -0.454 54.396 54.840 0.017 0.000 0.811 213 L CB 0.526 42.656 42.059 0.119 0.000 1.184 213 L HN 0.457 nan 8.230 nan 0.000 0.429 214 V N 2.736 122.643 119.914 -0.012 0.000 3.141 214 V HA 0.732 4.852 4.120 0.000 0.000 0.312 214 V C -2.679 173.457 176.094 0.071 0.000 1.157 214 V CA -2.649 59.649 62.300 -0.003 0.000 1.041 214 V CB 1.959 33.768 31.823 -0.024 0.000 1.071 214 V HN 0.444 nan 8.190 nan 0.000 0.441 215 P HA 0.206 nan 4.420 nan 0.000 0.272 215 P C 0.727 178.166 177.300 0.232 0.000 1.223 215 P CA -0.225 62.976 63.100 0.168 0.000 0.784 215 P CB 0.631 32.470 31.700 0.232 0.000 0.923 216 L N 3.326 124.657 121.223 0.180 0.000 2.021 216 L HA -0.264 4.076 4.340 0.000 0.000 0.215 216 L C 1.932 178.959 176.870 0.261 0.000 1.074 216 L CA 2.142 57.116 54.840 0.224 0.000 0.760 216 L CB -0.890 41.263 42.059 0.157 0.000 0.889 216 L HN 0.233 nan 8.230 nan 0.000 0.433 217 K N -0.885 119.621 120.400 0.177 0.000 2.074 217 K HA -0.222 4.098 4.320 0.000 0.000 0.209 217 K C 2.160 178.794 176.600 0.056 0.000 1.048 217 K CA 2.118 58.449 56.287 0.074 0.000 0.926 217 K CB -0.703 31.782 32.500 -0.025 0.000 0.713 217 K HN 0.507 nan 8.250 nan 0.000 0.444 218 Y N -0.858 119.517 120.300 0.124 0.000 2.314 218 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 218 Y C 2.097 178.113 175.900 0.194 0.000 1.129 218 Y CA 0.748 58.924 58.100 0.126 0.000 1.201 218 Y CB -0.299 38.219 38.460 0.096 0.000 0.999 218 Y HN 0.010 nan 8.280 nan 0.000 0.541 219 F N 1.390 121.489 119.950 0.248 0.000 2.134 219 F HA -0.182 4.345 4.527 0.000 0.000 0.299 219 F C 1.910 177.872 175.800 0.270 0.000 1.097 219 F CA 1.719 59.865 58.000 0.242 0.000 1.264 219 F CB -0.376 38.736 39.000 0.187 0.000 1.001 219 F HN 0.028 nan 8.300 nan 0.000 0.479 220 E N 0.284 120.529 120.200 0.074 0.000 2.051 220 E HA -0.218 4.132 4.350 0.000 0.000 0.192 220 E C 2.140 178.677 176.600 -0.106 0.000 0.991 220 E CA 1.555 57.902 56.400 -0.087 0.000 0.799 220 E CB -0.214 29.491 29.700 0.007 0.000 0.748 220 E HN 0.430 nan 8.360 nan 0.000 0.449 221 K N -0.056 120.328 120.400 -0.028 0.000 2.148 221 K HA -0.168 4.152 4.320 0.000 0.000 0.204 221 K C 1.841 178.426 176.600 -0.025 0.000 1.050 221 K CA 1.124 57.388 56.287 -0.039 0.000 0.942 221 K CB -0.192 32.287 32.500 -0.034 0.000 0.724 221 K HN 0.242 nan 8.250 nan 0.000 0.446 222 W N 1.897 123.112 121.300 -0.142 0.000 2.381 222 W HA -0.164 4.496 4.660 0.000 0.000 0.301 222 W C 1.992 178.355 176.519 -0.261 0.000 1.205 222 W CA 1.538 58.786 57.345 -0.161 0.000 1.285 222 W CB -0.182 29.212 29.460 -0.110 0.000 1.133 222 W HN -0.120 nan 8.180 nan 0.000 0.521 223 S N 0.718 116.165 115.700 -0.422 0.000 2.356 223 S HA -0.207 4.263 4.470 0.000 0.000 0.223 223 S C 2.075 176.391 174.600 -0.474 0.000 1.032 223 S CA 1.658 59.475 58.200 -0.638 0.000 1.005 223 S CB -1.163 61.715 63.200 -0.537 0.000 0.867 223 S HN 0.420 nan 8.310 nan 0.000 0.449 224 A N 2.023 124.659 122.820 -0.306 0.000 1.865 224 A HA -0.155 4.165 4.320 0.000 0.000 0.217 224 A C 2.374 179.814 177.584 -0.241 0.000 1.191 224 A CA 2.286 54.193 52.037 -0.216 0.000 0.623 224 A CB -1.214 17.696 19.000 -0.150 0.000 0.826 224 A HN 0.650 nan 8.150 nan 0.000 0.444 225 S N -1.802 113.738 115.700 -0.266 0.000 2.469 225 S HA -0.080 4.390 4.470 0.000 0.000 0.238 225 S C 1.571 175.967 174.600 -0.340 0.000 0.998 225 S CA 1.701 59.752 58.200 -0.249 0.000 0.957 225 S CB -0.311 62.770 63.200 -0.198 0.000 0.764 225 S HN 0.349 nan 8.310 nan 0.000 0.514 226 M N 0.858 120.143 119.600 -0.525 0.000 2.495 226 M HA 0.473 4.953 4.480 0.000 0.000 0.237 226 M C 0.302 176.404 176.300 -0.330 0.000 1.131 226 M CA -0.107 54.849 55.300 -0.574 0.000 1.032 226 M CB -0.412 31.520 32.600 -1.113 0.000 1.513 226 M HN 0.291 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.076 121.223 -0.245 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 227 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502