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 1u3h_1_D DATA FIRST_RESID 1 DATA SEQUENCE GDSERHFVVQ FQPFcYFTNG TQRIRYVTRY IYNREEYLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY YNKQXXYLER TRAELDTVcR YNYETEVPTS LRRLEQPNVV DATA SEQUENCE ISLSRTEALN HHNTLVcSVT DFYPAKIKVR WFRNGQEETV GVSSTQLIRN DATA SEQUENCE GDWTFQVLVM LEMTPRRGEV YTcHVEHPSL KSPITVEWRA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.992 174.900 0.153 0.000 0.946 1 G CA 0.000 45.261 45.100 0.268 0.000 0.502 2 D N 1.674 122.150 120.400 0.126 0.000 2.157 2 D HA -0.132 4.508 4.640 0.000 0.000 0.197 2 D C 2.502 178.841 176.300 0.065 0.000 0.995 2 D CA 2.451 56.499 54.000 0.079 0.000 0.860 2 D CB -0.027 40.813 40.800 0.066 0.000 1.016 2 D HN 0.509 nan 8.370 nan 0.000 0.452 3 S N -1.391 114.342 115.700 0.055 0.000 3.608 3 S HA 0.061 4.531 4.470 0.000 0.000 0.234 3 S C 0.967 175.583 174.600 0.026 0.000 1.077 3 S CA -0.340 57.883 58.200 0.037 0.000 0.827 3 S CB 0.868 64.084 63.200 0.026 0.000 0.964 3 S HN -0.047 nan 8.310 nan 0.000 0.547 4 E N 1.721 121.926 120.200 0.009 0.000 3.105 4 E HA 0.348 4.698 4.350 0.000 0.000 0.219 4 E C -1.011 175.558 176.600 -0.051 0.000 1.064 4 E CA -0.157 56.236 56.400 -0.012 0.000 1.342 4 E CB 0.538 30.226 29.700 -0.020 0.000 1.295 4 E HN 0.450 nan 8.360 nan 0.000 0.438 5 R N 1.195 121.657 120.500 -0.064 0.000 2.522 5 R HA 0.216 4.556 4.340 0.000 0.000 0.290 5 R C -0.257 175.721 176.300 -0.537 0.000 1.216 5 R CA -0.569 55.385 56.100 -0.243 0.000 1.250 5 R CB 0.312 30.603 30.300 -0.016 0.000 1.143 5 R HN 0.102 nan 8.270 nan 0.000 0.553 6 H N 1.890 120.588 119.070 -0.620 0.000 2.548 6 H HA 0.310 4.866 4.556 0.000 0.000 0.331 6 H C -1.032 173.797 175.328 -0.832 0.000 1.093 6 H CA -0.007 55.730 56.048 -0.519 0.000 1.367 6 H CB 0.445 30.055 29.762 -0.254 0.000 1.455 6 H HN 0.247 nan 8.280 nan 0.000 0.519 7 F N 3.828 123.510 119.950 -0.448 0.000 2.547 7 F HA 0.499 5.027 4.527 0.000 0.000 0.316 7 F C -0.729 174.862 175.800 -0.349 0.000 1.121 7 F CA -0.847 56.990 58.000 -0.272 0.000 0.911 7 F CB 1.607 40.559 39.000 -0.080 0.000 1.179 7 F HN 0.397 nan 8.300 nan 0.000 0.443 8 V N 3.581 123.443 119.914 -0.086 0.000 3.188 8 V HA 0.922 5.042 4.120 0.000 0.000 0.305 8 V C -1.753 174.331 176.094 -0.016 0.000 1.232 8 V CA -0.809 61.470 62.300 -0.035 0.000 1.043 8 V CB 2.591 34.425 31.823 0.019 0.000 1.068 8 V HN 0.760 nan 8.190 nan 0.000 0.439 9 V N 2.181 122.141 119.914 0.078 0.000 2.962 9 V HA 0.768 4.888 4.120 0.000 0.000 0.313 9 V C -1.176 174.991 176.094 0.122 0.000 1.099 9 V CA -0.584 61.809 62.300 0.155 0.000 0.971 9 V CB 1.941 33.917 31.823 0.255 0.000 1.028 9 V HN 0.968 nan 8.190 nan 0.000 0.430 10 Q N 2.448 122.324 119.800 0.126 0.000 2.323 10 Q HA 0.591 4.931 4.340 0.000 0.000 0.271 10 Q C -1.927 174.122 176.000 0.083 0.000 1.048 10 Q CA -0.409 55.444 55.803 0.084 0.000 0.792 10 Q CB 3.185 31.950 28.738 0.045 0.000 1.280 10 Q HN 0.830 nan 8.270 nan 0.000 0.441 11 F N 2.306 122.186 119.950 -0.116 0.000 2.449 11 F HA 0.357 4.884 4.527 0.000 0.000 0.342 11 F C -0.942 174.739 175.800 -0.198 0.000 1.127 11 F CA -0.379 57.474 58.000 -0.247 0.000 0.975 11 F CB 1.370 40.222 39.000 -0.246 0.000 1.146 11 F HN 0.412 nan 8.300 nan 0.000 0.444 12 Q N 8.532 127.865 119.800 -0.780 0.000 2.490 12 Q HA 0.321 4.661 4.340 0.000 0.000 0.255 12 Q C -2.656 172.795 176.000 -0.914 0.000 0.997 12 Q CA -2.064 53.312 55.803 -0.712 0.000 0.709 12 Q CB 2.190 30.798 28.738 -0.216 0.000 1.255 12 Q HN 0.394 nan 8.270 nan 0.000 0.486 13 P HA 0.303 nan 4.420 nan 0.000 0.282 13 P C -1.009 175.837 177.300 -0.758 0.000 1.249 13 P CA -0.268 62.405 63.100 -0.711 0.000 0.806 13 P CB 0.794 32.228 31.700 -0.444 0.000 0.984 14 F N 1.027 120.847 119.950 -0.215 0.000 2.557 14 F HA 0.269 4.796 4.527 0.000 0.000 0.316 14 F C -0.180 175.456 175.800 -0.274 0.000 1.141 14 F CA -0.432 57.356 58.000 -0.354 0.000 0.922 14 F CB 1.406 40.020 39.000 -0.643 0.000 1.194 14 F HN 0.217 nan 8.300 nan 0.000 0.443 15 c N 3.909 122.441 118.600 -0.112 0.000 2.250 15 c HA 0.418 4.989 4.570 0.000 0.000 0.319 15 c C -0.674 173.186 174.090 -0.385 0.000 1.124 15 c CA -1.054 55.158 56.329 -0.195 0.000 1.527 15 c CB -1.303 41.174 42.510 -0.055 0.000 2.001 15 c HN 0.539 nan 8.230 nan 0.000 0.435 16 Y N 2.294 122.503 120.300 -0.152 0.000 2.404 16 Y HA 0.436 4.986 4.550 0.000 0.000 0.344 16 Y C 0.241 175.982 175.900 -0.266 0.000 0.995 16 Y CA -0.172 57.881 58.100 -0.077 0.000 1.201 16 Y CB 0.027 38.475 38.460 -0.020 0.000 1.151 16 Y HN 0.524 nan 8.280 nan 0.000 0.517 17 F N 1.411 121.506 119.950 0.241 0.000 2.436 17 F HA 0.519 5.046 4.527 0.000 0.000 0.340 17 F C 0.265 176.127 175.800 0.104 0.000 1.113 17 F CA -0.709 57.367 58.000 0.126 0.000 1.022 17 F CB 1.657 40.728 39.000 0.118 0.000 1.128 17 F HN 0.220 nan 8.300 nan 0.000 0.466 18 T N 3.294 117.966 114.554 0.197 0.000 2.840 18 T HA 0.237 4.587 4.350 0.000 0.000 0.287 18 T C -0.575 174.177 174.700 0.087 0.000 0.991 18 T CA -0.801 61.375 62.100 0.126 0.000 0.964 18 T CB 0.825 69.736 68.868 0.072 0.000 0.954 18 T HN 0.644 nan 8.240 nan 0.000 0.438 19 N N 2.777 121.526 118.700 0.083 0.000 2.608 19 N HA -0.199 4.541 4.740 0.000 0.000 0.273 19 N C 0.851 176.376 175.510 0.024 0.000 1.133 19 N CA 1.816 54.899 53.050 0.054 0.000 0.726 19 N CB -1.208 37.300 38.487 0.035 0.000 0.890 19 N HN 1.340 nan 8.380 nan 0.000 0.548 20 G N 2.001 110.813 108.800 0.020 0.000 2.622 20 G HA2 -0.394 3.567 3.960 0.000 0.000 0.307 20 G HA3 -0.394 3.567 3.960 0.000 0.000 0.307 20 G C 0.772 175.486 174.900 -0.310 0.000 1.226 20 G CA 1.987 47.003 45.100 -0.140 0.000 0.997 20 G HN 1.596 nan 8.290 nan 0.000 0.551 21 T N -1.997 112.415 114.554 -0.237 0.000 3.134 21 T HA 0.413 4.763 4.350 0.000 0.000 0.260 21 T C 1.718 176.405 174.700 -0.022 0.000 1.027 21 T CA 1.062 63.094 62.100 -0.113 0.000 0.913 21 T CB 0.778 69.580 68.868 -0.110 0.000 1.046 21 T HN 0.594 nan 8.240 nan 0.000 0.553 22 Q N 0.969 120.760 119.800 -0.016 0.000 2.248 22 Q HA -0.021 4.319 4.340 0.000 0.000 0.208 22 Q C 0.966 176.973 176.000 0.010 0.000 0.984 22 Q CA 0.942 56.747 55.803 0.003 0.000 0.875 22 Q CB 0.116 28.858 28.738 0.008 0.000 0.910 22 Q HN 0.483 nan 8.270 nan 0.000 0.433 23 R N 0.070 120.579 120.500 0.016 0.000 2.510 23 R HA 0.439 4.780 4.340 0.000 0.000 0.287 23 R C -1.758 174.544 176.300 0.003 0.000 1.084 23 R CA -0.223 55.885 56.100 0.013 0.000 0.934 23 R CB 1.019 31.328 30.300 0.015 0.000 1.201 23 R HN -0.024 nan 8.270 nan 0.000 0.431 24 I N 3.273 123.831 120.570 -0.021 0.000 2.646 24 I HA 0.506 4.676 4.170 0.000 0.000 0.299 24 I C -0.461 175.646 176.117 -0.018 0.000 1.036 24 I CA -1.077 60.166 61.300 -0.094 0.000 1.074 24 I CB 2.413 40.327 38.000 -0.144 0.000 1.258 24 I HN 0.483 nan 8.210 nan 0.000 0.430 25 R N 4.338 124.849 120.500 0.018 0.000 2.532 25 R HA 0.381 4.721 4.340 0.000 0.000 0.297 25 R C -1.994 174.455 176.300 0.250 0.000 0.984 25 R CA -0.564 55.616 56.100 0.133 0.000 0.884 25 R CB 1.512 31.893 30.300 0.135 0.000 1.182 25 R HN 0.544 nan 8.270 nan 0.000 0.442 26 Y N 4.781 125.148 120.300 0.112 0.000 2.331 26 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 26 Y C -1.395 174.654 175.900 0.248 0.000 0.976 26 Y CA -0.804 57.390 58.100 0.156 0.000 1.137 26 Y CB 1.399 39.977 38.460 0.196 0.000 1.172 26 Y HN 0.297 nan 8.280 nan 0.000 0.478 27 V N 5.653 125.583 119.914 0.027 0.000 2.531 27 V HA 0.435 4.555 4.120 0.000 0.000 0.301 27 V C -0.529 175.495 176.094 -0.117 0.000 1.034 27 V CA -0.711 61.590 62.300 0.002 0.000 0.865 27 V CB 2.067 34.022 31.823 0.220 0.000 0.995 27 V HN 0.802 nan 8.190 nan 0.000 0.424 28 T N 5.764 120.276 114.554 -0.069 0.000 2.809 28 T HA 0.483 4.833 4.350 0.000 0.000 0.296 28 T C -0.204 174.586 174.700 0.149 0.000 1.015 28 T CA -0.544 61.536 62.100 -0.033 0.000 0.954 28 T CB 0.512 69.469 68.868 0.149 0.000 0.950 28 T HN 0.553 nan 8.240 nan 0.000 0.450 29 R N 2.446 122.942 120.500 -0.007 0.000 2.346 29 R HA 0.444 4.785 4.340 0.000 0.000 0.311 29 R C -1.206 175.055 176.300 -0.064 0.000 0.983 29 R CA -0.771 55.365 56.100 0.061 0.000 0.880 29 R CB 1.274 31.615 30.300 0.069 0.000 1.100 29 R HN 0.519 nan 8.270 nan 0.000 0.453 30 Y N 2.841 123.102 120.300 -0.065 0.000 2.402 30 Y HA 0.328 4.878 4.550 0.000 0.000 0.332 30 Y C -0.177 175.384 175.900 -0.565 0.000 0.960 30 Y CA -0.788 57.172 58.100 -0.233 0.000 1.228 30 Y CB 0.806 39.038 38.460 -0.381 0.000 1.120 30 Y HN 0.375 nan 8.280 nan 0.000 0.491 31 I N 3.055 123.538 120.570 -0.145 0.000 2.437 31 I HA 0.155 4.325 4.170 0.000 0.000 0.298 31 I C 0.420 176.687 176.117 0.250 0.000 0.984 31 I CA -0.626 60.664 61.300 -0.016 0.000 1.214 31 I CB 0.901 38.925 38.000 0.040 0.000 1.365 31 I HN 0.545 nan 8.210 nan 0.000 0.469 32 Y N 5.166 125.659 120.300 0.322 0.000 2.304 32 Y HA 0.126 4.676 4.550 0.000 0.000 0.265 32 Y C 1.567 177.609 175.900 0.236 0.000 1.074 32 Y CA 1.319 59.656 58.100 0.394 0.000 1.102 32 Y CB -0.086 38.607 38.460 0.388 0.000 1.037 32 Y HN 0.560 nan 8.280 nan 0.000 0.484 33 N N -0.158 118.338 118.700 -0.340 0.000 2.414 33 N HA 0.033 4.773 4.740 0.000 0.000 0.189 33 N C 1.252 176.713 175.510 -0.081 0.000 1.039 33 N CA 1.490 54.324 53.050 -0.360 0.000 0.889 33 N CB 0.180 38.458 38.487 -0.348 0.000 1.085 33 N HN 0.399 nan 8.380 nan 0.000 0.442 34 R N 0.315 120.815 120.500 -0.000 0.000 2.504 34 R HA 0.216 4.557 4.340 0.000 0.000 0.341 34 R C -0.642 175.701 176.300 0.070 0.000 0.905 34 R CA -0.094 56.025 56.100 0.032 0.000 1.133 34 R CB 0.347 30.659 30.300 0.020 0.000 1.704 34 R HN -0.057 nan 8.270 nan 0.000 0.503 35 E N 1.699 121.974 120.200 0.124 0.000 2.146 35 E HA 0.059 4.409 4.350 0.000 0.000 0.282 35 E C -1.181 175.525 176.600 0.177 0.000 0.989 35 E CA -0.464 56.035 56.400 0.165 0.000 0.799 35 E CB 1.146 30.986 29.700 0.233 0.000 1.088 35 E HN 0.294 nan 8.360 nan 0.000 0.397 36 E N 4.851 125.114 120.200 0.106 0.000 2.070 36 E HA -0.022 4.328 4.350 0.000 0.000 0.282 36 E C -0.166 176.487 176.600 0.088 0.000 1.104 36 E CA -0.167 56.258 56.400 0.042 0.000 0.876 36 E CB 0.293 30.012 29.700 0.031 0.000 1.055 36 E HN 0.627 nan 8.360 nan 0.000 0.401 37 Y N 3.762 124.156 120.300 0.156 0.000 2.503 37 Y HA 0.290 4.841 4.550 0.000 0.000 0.277 37 Y C -0.315 175.631 175.900 0.077 0.000 1.102 37 Y CA -0.570 57.594 58.100 0.107 0.000 1.261 37 Y CB 0.304 38.822 38.460 0.096 0.000 1.096 37 Y HN 0.364 nan 8.280 nan 0.000 0.546 38 L N 1.459 122.651 121.223 -0.051 0.000 2.388 38 L HA 0.664 5.004 4.340 0.000 0.000 0.264 38 L C -1.009 175.941 176.870 0.133 0.000 0.998 38 L CA -1.540 53.332 54.840 0.055 0.000 0.817 38 L CB 2.247 44.260 42.059 -0.077 0.000 1.338 38 L HN 0.264 nan 8.230 nan 0.000 0.414 39 R N 3.574 124.188 120.500 0.190 0.000 2.566 39 R HA 0.399 4.740 4.340 0.000 0.000 0.271 39 R C -2.221 174.207 176.300 0.213 0.000 1.071 39 R CA -0.577 55.664 56.100 0.235 0.000 0.915 39 R CB 1.370 31.733 30.300 0.106 0.000 1.228 39 R HN 0.616 nan 8.270 nan 0.000 0.449 40 F N 3.505 123.484 119.950 0.049 0.000 2.443 40 F HA 0.481 5.009 4.527 0.000 0.000 0.335 40 F C -0.968 174.736 175.800 -0.161 0.000 1.104 40 F CA -0.408 57.444 58.000 -0.247 0.000 1.013 40 F CB 1.517 40.149 39.000 -0.614 0.000 1.136 40 F HN 0.462 nan 8.300 nan 0.000 0.470 41 D N 3.116 122.825 120.400 -1.153 0.000 2.602 41 D HA 0.118 4.758 4.640 0.000 0.000 0.245 41 D C 0.572 176.355 176.300 -0.862 0.000 1.325 41 D CA 0.071 53.652 54.000 -0.698 0.000 0.952 41 D CB 2.016 42.611 40.800 -0.341 0.000 1.317 41 D HN 0.620 nan 8.370 nan 0.000 0.577 42 S N 2.758 118.170 115.700 -0.480 0.000 2.402 42 S HA -0.213 4.257 4.470 0.000 0.000 0.233 42 S C 1.201 175.724 174.600 -0.129 0.000 1.030 42 S CA 1.130 59.240 58.200 -0.149 0.000 1.003 42 S CB 0.040 63.352 63.200 0.187 0.000 0.813 42 S HN 0.409 nan 8.310 nan 0.000 0.477 43 D N 1.453 121.774 120.400 -0.131 0.000 2.084 43 D HA -0.038 4.603 4.640 0.000 0.000 0.194 43 D C 2.054 178.284 176.300 -0.116 0.000 0.990 43 D CA 1.330 55.274 54.000 -0.094 0.000 0.826 43 D CB -0.557 40.189 40.800 -0.090 0.000 0.971 43 D HN 0.370 nan 8.370 nan 0.000 0.453 44 V N -0.331 119.475 119.914 -0.179 0.000 2.719 44 V HA 0.027 4.148 4.120 0.000 0.000 0.252 44 V C 1.807 177.803 176.094 -0.164 0.000 1.065 44 V CA 1.187 63.391 62.300 -0.160 0.000 1.086 44 V CB -0.511 31.205 31.823 -0.179 0.000 0.700 44 V HN 0.457 nan 8.190 nan 0.000 0.467 45 G N 0.813 109.455 108.800 -0.263 0.000 2.168 45 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 45 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 45 G C 0.094 174.951 174.900 -0.072 0.000 0.997 45 G CA 0.806 45.818 45.100 -0.146 0.000 0.708 45 G HN 0.651 nan 8.290 nan 0.000 0.520 46 E N -1.493 118.574 120.200 -0.221 0.000 2.392 46 E HA 0.469 4.819 4.350 0.000 0.000 0.279 46 E C -0.989 175.616 176.600 0.008 0.000 0.964 46 E CA -1.098 55.312 56.400 0.016 0.000 0.777 46 E CB 0.772 30.510 29.700 0.064 0.000 1.249 46 E HN 0.063 nan 8.360 nan 0.000 0.449 47 Y N 2.391 122.841 120.300 0.250 0.000 2.603 47 Y HA 0.156 4.706 4.550 0.000 0.000 0.341 47 Y C 0.516 176.473 175.900 0.095 0.000 1.272 47 Y CA 0.098 58.338 58.100 0.232 0.000 1.891 47 Y CB -0.128 38.511 38.460 0.299 0.000 1.910 47 Y HN 0.077 nan 8.280 nan 0.000 0.432 48 R N 1.336 121.927 120.500 0.153 0.000 2.490 48 R HA 0.503 4.843 4.340 0.000 0.000 0.280 48 R C 0.171 176.528 176.300 0.094 0.000 1.077 48 R CA -0.425 55.733 56.100 0.096 0.000 1.065 48 R CB 0.846 31.169 30.300 0.037 0.000 1.003 48 R HN 0.501 nan 8.270 nan 0.000 0.470 49 A N 2.501 125.365 122.820 0.074 0.000 2.401 49 A HA 0.192 4.513 4.320 0.000 0.000 0.259 49 A C 1.192 178.820 177.584 0.072 0.000 1.103 49 A CA -0.560 51.521 52.037 0.074 0.000 0.789 49 A CB 0.690 19.724 19.000 0.056 0.000 1.035 49 A HN 0.604 nan 8.150 nan 0.000 0.491 50 V N 1.942 121.912 119.914 0.092 0.000 2.379 50 V HA 0.028 4.148 4.120 0.000 0.000 0.243 50 V C 1.507 177.648 176.094 0.078 0.000 1.035 50 V CA 2.134 64.480 62.300 0.076 0.000 1.035 50 V CB -0.802 31.068 31.823 0.079 0.000 0.673 50 V HN 1.082 nan 8.190 nan 0.000 0.457 51 T N -4.208 110.411 114.554 0.109 0.000 2.864 51 T HA 0.337 4.688 4.350 0.000 0.000 0.289 51 T C 0.804 175.550 174.700 0.076 0.000 1.082 51 T CA -0.276 61.879 62.100 0.092 0.000 1.009 51 T CB 2.230 71.166 68.868 0.114 0.000 1.234 51 T HN 0.020 nan 8.240 nan 0.000 0.526 52 E N 0.103 120.333 120.200 0.050 0.000 2.048 52 E HA -0.181 4.169 4.350 0.000 0.000 0.202 52 E C 1.893 178.493 176.600 -0.000 0.000 1.021 52 E CA 1.742 58.154 56.400 0.021 0.000 0.825 52 E CB -0.512 29.197 29.700 0.015 0.000 0.756 52 E HN 0.696 nan 8.360 nan 0.000 0.454 53 L N -0.029 121.195 121.223 0.002 0.000 2.211 53 L HA -0.207 4.133 4.340 0.000 0.000 0.216 53 L C 1.893 178.660 176.870 -0.171 0.000 1.092 53 L CA 1.720 56.511 54.840 -0.082 0.000 0.767 53 L CB -0.422 41.615 42.059 -0.036 0.000 0.894 53 L HN 0.235 nan 8.230 nan 0.000 0.437 54 G N -1.913 106.874 108.800 -0.021 0.000 3.337 54 G HA2 -0.036 3.924 3.960 0.000 0.000 0.246 54 G HA3 -0.036 3.924 3.960 0.000 0.000 0.246 54 G C 1.261 176.148 174.900 -0.022 0.000 1.131 54 G CA -0.244 44.854 45.100 -0.003 0.000 0.773 54 G HN 0.174 nan 8.290 nan 0.000 0.544 55 R N 1.358 121.838 120.500 -0.034 0.000 2.083 55 R HA -0.035 4.305 4.340 0.000 0.000 0.237 55 R C -0.217 176.065 176.300 -0.031 0.000 1.137 55 R CA 1.533 57.620 56.100 -0.021 0.000 0.951 55 R CB -0.942 29.345 30.300 -0.022 0.000 0.851 55 R HN 0.269 nan 8.270 nan 0.000 0.434 56 P HA -0.034 nan 4.420 nan 0.000 0.234 56 P C -0.089 177.195 177.300 -0.027 0.000 1.167 56 P CA 1.069 64.136 63.100 -0.055 0.000 0.763 56 P CB 0.170 31.815 31.700 -0.092 0.000 0.835 57 D N -1.150 119.220 120.400 -0.050 0.000 2.324 57 D HA 0.070 4.710 4.640 0.000 0.000 0.212 57 D C 1.952 178.267 176.300 0.026 0.000 0.984 57 D CA 0.654 54.633 54.000 -0.035 0.000 0.885 57 D CB -0.297 40.285 40.800 -0.363 0.000 0.996 57 D HN -0.024 nan 8.370 nan 0.000 0.505 58 A N 2.010 124.825 122.820 -0.008 0.000 1.873 58 A HA -0.328 3.993 4.320 0.000 0.000 0.219 58 A C 2.089 179.752 177.584 0.131 0.000 1.269 58 A CA 2.344 54.420 52.037 0.064 0.000 0.671 58 A CB -0.980 18.059 19.000 0.066 0.000 0.842 58 A HN 0.286 nan 8.150 nan 0.000 0.460 59 E N -1.829 118.438 120.200 0.112 0.000 2.035 59 E HA -0.293 4.057 4.350 0.000 0.000 0.204 59 E C 1.963 178.628 176.600 0.109 0.000 1.025 59 E CA 1.948 58.410 56.400 0.103 0.000 0.835 59 E CB -0.434 29.316 29.700 0.084 0.000 0.764 59 E HN 0.670 nan 8.360 nan 0.000 0.457 60 Y N -0.022 120.295 120.300 0.027 0.000 2.114 60 Y HA -0.330 4.221 4.550 0.000 0.000 0.282 60 Y C 2.095 177.928 175.900 -0.112 0.000 1.165 60 Y CA 2.261 60.344 58.100 -0.028 0.000 1.148 60 Y CB -0.643 37.829 38.460 0.020 0.000 0.972 60 Y HN 0.213 nan 8.280 nan 0.000 0.504 61 Y N 0.655 120.847 120.300 -0.180 0.000 2.165 61 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 61 Y C 2.466 178.181 175.900 -0.309 0.000 1.155 61 Y CA 1.903 59.788 58.100 -0.357 0.000 1.164 61 Y CB -0.774 37.399 38.460 -0.478 0.000 0.978 61 Y HN 0.260 nan 8.280 nan 0.000 0.513 62 N N 0.052 118.804 118.700 0.088 0.000 2.309 62 N HA -0.121 4.619 4.740 0.000 0.000 0.182 62 N C 1.555 177.061 175.510 -0.007 0.000 1.018 62 N CA 1.021 54.179 53.050 0.181 0.000 0.876 62 N CB -0.080 38.526 38.487 0.198 0.000 0.972 62 N HN 0.453 nan 8.380 nan 0.000 0.434 63 K N 0.844 121.142 120.400 -0.170 0.000 1.974 63 K HA -0.018 4.303 4.320 0.000 0.000 0.211 63 K C 1.070 177.440 176.600 -0.384 0.000 1.039 63 K CA 0.661 56.802 56.287 -0.242 0.000 0.947 63 K CB -0.135 32.189 32.500 -0.294 0.000 0.735 63 K HN 0.136 nan 8.250 nan 0.000 0.441 68 L N 1.242 122.664 121.223 0.332 0.000 2.095 68 L HA -0.389 3.952 4.340 0.000 0.000 0.229 68 L C 2.311 179.287 176.870 0.177 0.000 1.097 68 L CA 2.774 57.812 54.840 0.330 0.000 0.813 68 L CB -0.102 42.116 42.059 0.265 0.000 0.907 68 L HN 0.502 nan 8.230 nan 0.000 0.445 69 E N -0.639 119.631 120.200 0.117 0.000 2.106 69 E HA -0.217 4.133 4.350 0.000 0.000 0.192 69 E C 2.241 178.878 176.600 0.062 0.000 0.984 69 E CA 0.796 57.242 56.400 0.078 0.000 0.806 69 E CB 0.082 29.811 29.700 0.048 0.000 0.750 69 E HN 0.469 nan 8.360 nan 0.000 0.458 70 R N -0.379 120.167 120.500 0.078 0.000 2.115 70 R HA -0.052 4.288 4.340 0.000 0.000 0.230 70 R C 2.269 178.591 176.300 0.038 0.000 1.111 70 R CA 1.544 57.681 56.100 0.061 0.000 0.976 70 R CB -0.116 30.238 30.300 0.090 0.000 0.870 70 R HN 0.146 nan 8.270 nan 0.000 0.445 71 T N 0.277 114.844 114.554 0.021 0.000 2.770 71 T HA -0.017 4.333 4.350 0.000 0.000 0.258 71 T C 1.762 176.364 174.700 -0.163 0.000 1.039 71 T CA 0.560 62.586 62.100 -0.122 0.000 1.143 71 T CB -0.078 68.534 68.868 -0.427 0.000 0.866 71 T HN 0.191 nan 8.240 nan 0.000 0.428 72 R N 0.914 121.341 120.500 -0.122 0.000 2.119 72 R HA -0.139 4.201 4.340 0.000 0.000 0.246 72 R C 2.677 179.012 176.300 0.059 0.000 1.146 72 R CA 1.512 57.666 56.100 0.090 0.000 0.962 72 R CB -0.517 29.880 30.300 0.162 0.000 0.863 72 R HN 0.390 nan 8.270 nan 0.000 0.442 73 A N 1.055 123.884 122.820 0.016 0.000 1.933 73 A HA -0.190 4.130 4.320 0.000 0.000 0.218 73 A C 1.787 179.334 177.584 -0.061 0.000 1.175 73 A CA 1.375 53.408 52.037 -0.007 0.000 0.628 73 A CB -0.360 18.637 19.000 -0.006 0.000 0.814 73 A HN 0.386 nan 8.150 nan 0.000 0.444 74 E N -0.531 119.607 120.200 -0.102 0.000 2.219 74 E HA -0.214 4.137 4.350 0.000 0.000 0.198 74 E C 1.818 178.176 176.600 -0.404 0.000 0.998 74 E CA 1.002 57.266 56.400 -0.228 0.000 0.818 74 E CB -0.353 29.219 29.700 -0.214 0.000 0.741 74 E HN 0.694 nan 8.360 nan 0.000 0.477 75 L N 0.599 121.603 121.223 -0.364 0.000 2.187 75 L HA -0.232 4.108 4.340 0.000 0.000 0.213 75 L C 1.394 178.192 176.870 -0.120 0.000 1.100 75 L CA 1.664 56.329 54.840 -0.292 0.000 0.765 75 L CB 0.113 42.148 42.059 -0.040 0.000 0.904 75 L HN 0.009 nan 8.230 nan 0.000 0.437 76 D N -2.043 118.319 120.400 -0.064 0.000 2.490 76 D HA -0.087 4.553 4.640 0.000 0.000 0.244 76 D C 2.062 178.382 176.300 0.034 0.000 0.979 76 D CA 1.162 55.168 54.000 0.010 0.000 0.924 76 D CB 0.301 41.112 40.800 0.018 0.000 1.075 76 D HN 0.368 nan 8.370 nan 0.000 0.488 77 T N -1.846 112.689 114.554 -0.032 0.000 3.055 77 T HA -0.001 4.349 4.350 0.000 0.000 0.265 77 T C 1.629 176.298 174.700 -0.052 0.000 1.111 77 T CA 0.616 62.667 62.100 -0.081 0.000 1.118 77 T CB 0.055 68.848 68.868 -0.125 0.000 0.909 77 T HN -0.066 nan 8.240 nan 0.000 0.501 78 V N -0.262 119.634 119.914 -0.029 0.000 2.840 78 V HA 0.093 4.213 4.120 0.000 0.000 0.234 78 V C 2.888 179.051 176.094 0.115 0.000 1.159 78 V CA 0.317 62.632 62.300 0.024 0.000 1.194 78 V CB -0.553 31.224 31.823 -0.077 0.000 0.971 78 V HN 0.504 nan 8.190 nan 0.000 0.494 79 c N 0.649 119.255 118.600 0.010 0.000 2.491 79 c HA -0.128 4.442 4.570 0.000 0.000 0.283 79 c C 2.892 177.225 174.090 0.406 0.000 1.238 79 c CA 1.790 58.226 56.329 0.179 0.000 1.735 79 c CB -1.002 41.458 42.510 -0.085 0.000 2.080 79 c HN 0.591 nan 8.230 nan 0.000 0.463 80 R N -0.513 120.151 120.500 0.273 0.000 2.091 80 R HA -0.218 4.123 4.340 0.000 0.000 0.238 80 R C 2.284 178.743 176.300 0.265 0.000 1.136 80 R CA 2.161 58.431 56.100 0.284 0.000 0.959 80 R CB -0.742 29.655 30.300 0.161 0.000 0.856 80 R HN 0.686 nan 8.270 nan 0.000 0.437 81 Y N 1.674 122.044 120.300 0.118 0.000 2.097 81 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 81 Y C 1.875 177.834 175.900 0.099 0.000 1.152 81 Y CA 2.226 60.378 58.100 0.087 0.000 1.136 81 Y CB -0.383 38.106 38.460 0.049 0.000 0.975 81 Y HN 0.185 nan 8.280 nan 0.000 0.498 82 N N -0.584 118.230 118.700 0.189 0.000 2.166 82 N HA -0.236 4.504 4.740 0.000 0.000 0.186 82 N C 1.456 176.958 175.510 -0.012 0.000 1.019 82 N CA 1.439 54.528 53.050 0.064 0.000 0.856 82 N CB -0.999 37.589 38.487 0.168 0.000 0.993 82 N HN 0.517 nan 8.380 nan 0.000 0.426 83 Y N 2.008 122.255 120.300 -0.088 0.000 2.751 83 Y HA -0.122 4.428 4.550 0.000 0.000 0.310 83 Y C 1.340 177.124 175.900 -0.193 0.000 1.176 83 Y CA 0.304 58.248 58.100 -0.259 0.000 1.360 83 Y CB -0.389 37.772 38.460 -0.499 0.000 0.999 83 Y HN -0.042 nan 8.280 nan 0.000 0.532 84 E N -0.368 119.689 120.200 -0.238 0.000 2.691 84 E HA -0.372 3.978 4.350 0.000 0.000 0.273 84 E C 1.902 178.354 176.600 -0.246 0.000 1.258 84 E CA 2.647 58.849 56.400 -0.330 0.000 1.072 84 E CB -0.498 28.762 29.700 -0.734 0.000 0.873 84 E HN 0.678 nan 8.360 nan 0.000 0.400 85 T N -4.928 109.496 114.554 -0.218 0.000 2.989 85 T HA 0.146 4.497 4.350 0.000 0.000 0.250 85 T C 1.439 176.041 174.700 -0.163 0.000 0.981 85 T CA 0.117 62.123 62.100 -0.157 0.000 0.980 85 T CB 0.048 68.851 68.868 -0.107 0.000 1.133 85 T HN -0.079 nan 8.240 nan 0.000 0.489 86 E N 1.738 121.805 120.200 -0.222 0.000 2.046 86 E HA 0.044 4.394 4.350 0.000 0.000 0.190 86 E C 2.466 178.892 176.600 -0.289 0.000 0.982 86 E CA 0.787 57.009 56.400 -0.296 0.000 0.800 86 E CB -0.880 28.487 29.700 -0.555 0.000 0.756 86 E HN 0.347 nan 8.360 nan 0.000 0.449 87 V N 2.609 122.344 119.914 -0.298 0.000 2.250 87 V HA -0.225 3.895 4.120 0.000 0.000 0.250 87 V C -0.521 175.499 176.094 -0.123 0.000 1.060 87 V CA 2.496 64.683 62.300 -0.189 0.000 1.030 87 V CB -1.616 30.146 31.823 -0.101 0.000 0.643 87 V HN 0.267 nan 8.190 nan 0.000 0.445 88 P HA -0.032 nan 4.420 nan 0.000 0.236 88 P C 1.104 178.342 177.300 -0.102 0.000 1.177 88 P CA 1.788 64.832 63.100 -0.092 0.000 0.773 88 P CB 0.125 31.773 31.700 -0.088 0.000 0.878 89 T N -2.641 111.838 114.554 -0.124 0.000 3.518 89 T HA 0.025 4.376 4.350 0.000 0.000 0.211 89 T C 2.125 176.745 174.700 -0.134 0.000 0.940 89 T CA 1.040 63.052 62.100 -0.148 0.000 1.307 89 T CB -1.021 67.736 68.868 -0.185 0.000 1.392 89 T HN 0.068 nan 8.240 nan 0.000 0.382 90 S N 2.113 117.750 115.700 -0.106 0.000 2.382 90 S HA 0.068 4.538 4.470 0.000 0.000 0.228 90 S C 2.050 176.731 174.600 0.135 0.000 1.027 90 S CA 0.884 59.113 58.200 0.048 0.000 0.991 90 S CB -1.156 62.186 63.200 0.236 0.000 0.823 90 S HN 0.458 nan 8.310 nan 0.000 0.469 91 L N 0.334 121.557 121.223 0.001 0.000 2.610 91 L HA 0.245 4.585 4.340 0.000 0.000 0.232 91 L C 2.684 179.572 176.870 0.030 0.000 1.149 91 L CA 0.606 55.444 54.840 -0.003 0.000 0.872 91 L CB -0.268 41.702 42.059 -0.148 0.000 0.992 91 L HN 0.300 nan 8.230 nan 0.000 0.447 92 R N 0.091 120.605 120.500 0.024 0.000 2.404 92 R HA 0.108 4.448 4.340 0.000 0.000 0.237 92 R C 1.029 177.364 176.300 0.059 0.000 0.907 92 R CA -0.288 55.826 56.100 0.023 0.000 1.063 92 R CB 0.455 30.742 30.300 -0.021 0.000 1.134 92 R HN 0.051 nan 8.270 nan 0.000 0.529 93 R N 1.474 122.036 120.500 0.103 0.000 2.404 93 R HA 0.122 4.462 4.340 0.000 0.000 0.315 93 R C -1.101 175.380 176.300 0.300 0.000 1.032 93 R CA 0.301 56.478 56.100 0.130 0.000 0.992 93 R CB 0.238 30.542 30.300 0.007 0.000 0.959 93 R HN 0.128 nan 8.270 nan 0.000 0.428 94 L N 5.053 126.406 121.223 0.217 0.000 2.415 94 L HA 0.360 4.700 4.340 0.000 0.000 0.268 94 L C -0.668 176.349 176.870 0.246 0.000 0.984 94 L CA -0.636 54.362 54.840 0.264 0.000 0.853 94 L CB 1.816 43.972 42.059 0.163 0.000 1.215 94 L HN 0.539 nan 8.230 nan 0.000 0.419 95 E N 3.286 123.689 120.200 0.339 0.000 2.158 95 E HA 0.334 4.684 4.350 0.000 0.000 0.271 95 E C -0.822 175.922 176.600 0.240 0.000 0.911 95 E CA -0.595 55.948 56.400 0.239 0.000 0.767 95 E CB 2.367 32.201 29.700 0.222 0.000 1.120 95 E HN 0.486 nan 8.360 nan 0.000 0.405 96 Q N 2.646 122.541 119.800 0.158 0.000 2.327 96 Q HA 0.251 4.591 4.340 0.000 0.000 0.254 96 Q C -2.130 173.915 176.000 0.076 0.000 0.952 96 Q CA -1.603 54.266 55.803 0.110 0.000 0.884 96 Q CB 0.421 29.208 28.738 0.081 0.000 1.224 96 Q HN 0.081 nan 8.270 nan 0.000 0.422 97 P HA 0.016 nan 4.420 nan 0.000 0.271 97 P C -0.858 176.470 177.300 0.047 0.000 1.218 97 P CA 0.001 63.136 63.100 0.059 0.000 0.780 97 P CB 0.648 32.281 31.700 -0.112 0.000 0.901 98 N N 1.205 119.950 118.700 0.074 0.000 2.443 98 N HA 0.400 5.140 4.740 0.000 0.000 0.295 98 N C -1.397 174.134 175.510 0.034 0.000 1.076 98 N CA -0.236 52.840 53.050 0.043 0.000 0.919 98 N CB 1.208 39.722 38.487 0.045 0.000 1.176 98 N HN -0.023 nan 8.380 nan 0.000 0.487 99 V N 2.482 122.403 119.914 0.012 0.000 2.569 99 V HA 0.471 4.591 4.120 0.000 0.000 0.301 99 V C -0.283 175.816 176.094 0.008 0.000 1.044 99 V CA -0.863 61.433 62.300 -0.007 0.000 0.874 99 V CB 1.605 33.399 31.823 -0.049 0.000 1.002 99 V HN 0.458 nan 8.190 nan 0.000 0.424 100 V N 2.984 122.909 119.914 0.018 0.000 2.925 100 V HA 0.743 4.863 4.120 0.000 0.000 0.311 100 V C -0.837 175.292 176.094 0.059 0.000 1.104 100 V CA -0.751 61.578 62.300 0.048 0.000 0.954 100 V CB 2.197 34.055 31.823 0.059 0.000 1.022 100 V HN 0.655 nan 8.190 nan 0.000 0.427 101 I N 3.561 124.197 120.570 0.111 0.000 2.493 101 I HA 0.821 4.991 4.170 0.000 0.000 0.298 101 I C 0.132 176.324 176.117 0.126 0.000 0.998 101 I CA -0.300 61.080 61.300 0.135 0.000 1.137 101 I CB 2.171 40.309 38.000 0.229 0.000 1.310 101 I HN 1.023 nan 8.210 nan 0.000 0.445 102 S N 5.485 121.202 115.700 0.028 0.000 2.556 102 S HA 0.651 5.121 4.470 0.000 0.000 0.271 102 S C -1.185 173.339 174.600 -0.127 0.000 1.135 102 S CA -0.845 57.365 58.200 0.017 0.000 0.858 102 S CB 2.022 65.249 63.200 0.046 0.000 1.114 102 S HN 0.428 nan 8.310 nan 0.000 0.468 103 L N 1.896 123.062 121.223 -0.094 0.000 2.334 103 L HA 0.626 4.966 4.340 0.000 0.000 0.277 103 L C 1.158 177.977 176.870 -0.086 0.000 1.075 103 L CA 0.359 55.094 54.840 -0.176 0.000 0.804 103 L CB 1.469 43.489 42.059 -0.064 0.000 1.174 103 L HN 0.922 nan 8.230 nan 0.000 0.438 104 S N 3.006 118.640 115.700 -0.112 0.000 2.395 104 S HA 0.167 4.637 4.470 0.000 0.000 0.225 104 S C 1.060 175.627 174.600 -0.055 0.000 1.027 104 S CA 0.655 58.813 58.200 -0.070 0.000 0.965 104 S CB 0.050 63.206 63.200 -0.074 0.000 0.812 104 S HN 0.605 nan 8.310 nan 0.000 0.482 105 R N 0.253 120.712 120.500 -0.069 0.000 2.884 105 R HA 0.416 4.756 4.340 0.000 0.000 0.199 105 R C -0.173 176.093 176.300 -0.057 0.000 1.508 105 R CA -0.427 55.625 56.100 -0.080 0.000 0.952 105 R CB -0.652 29.567 30.300 -0.136 0.000 2.325 105 R HN 0.019 nan 8.270 nan 0.000 0.514 106 T N 1.652 116.146 114.554 -0.100 0.000 2.909 106 T HA 0.103 4.453 4.350 0.000 0.000 0.289 106 T C -0.285 174.451 174.700 0.059 0.000 1.005 106 T CA -0.389 61.693 62.100 -0.030 0.000 1.084 106 T CB 1.252 70.091 68.868 -0.050 0.000 0.975 106 T HN 0.277 nan 8.240 nan 0.000 0.509 107 E N 1.326 121.590 120.200 0.108 0.000 2.070 107 E HA 0.516 4.866 4.350 0.000 0.000 0.282 107 E C -0.374 176.321 176.600 0.158 0.000 1.104 107 E CA -0.271 56.225 56.400 0.160 0.000 0.876 107 E CB -0.162 29.622 29.700 0.140 0.000 1.055 107 E HN 0.757 nan 8.360 nan 0.000 0.401 108 A N 3.817 126.762 122.820 0.208 0.000 3.065 108 A HA 0.521 4.842 4.320 0.000 0.000 0.293 108 A C -0.452 177.186 177.584 0.090 0.000 1.213 108 A CA -0.680 51.451 52.037 0.158 0.000 0.667 108 A CB 0.429 19.569 19.000 0.234 0.000 1.412 108 A HN 0.497 nan 8.150 nan 0.000 0.601 109 L N 0.275 121.503 121.223 0.009 0.000 2.910 109 L HA 0.390 4.730 4.340 0.000 0.000 0.252 109 L C -0.053 176.802 176.870 -0.024 0.000 1.195 109 L CA 0.443 55.287 54.840 0.006 0.000 1.003 109 L CB 0.099 42.157 42.059 -0.001 0.000 1.328 109 L HN 0.642 nan 8.230 nan 0.000 0.540 110 N N 0.147 118.789 118.700 -0.097 0.000 3.547 110 N HA 0.140 4.881 4.740 0.000 0.000 0.203 110 N C -1.510 173.850 175.510 -0.249 0.000 1.410 110 N CA -0.223 52.759 53.050 -0.113 0.000 0.811 110 N CB 0.423 38.847 38.487 -0.106 0.000 1.665 110 N HN -0.027 nan 8.380 nan 0.000 0.686 111 H N 0.859 119.952 119.070 0.040 0.000 2.930 111 H HA 0.246 4.803 4.556 0.000 0.000 0.371 111 H C -0.951 174.395 175.328 0.031 0.000 1.169 111 H CA -0.469 55.605 56.048 0.043 0.000 1.157 111 H CB 1.516 31.300 29.762 0.036 0.000 1.789 111 H HN 0.433 nan 8.280 nan 0.000 0.547 112 H N 3.739 122.883 119.070 0.124 0.000 2.855 112 H HA 0.132 4.688 4.556 0.000 0.000 0.238 112 H C -0.398 174.919 175.328 -0.018 0.000 1.847 112 H CA -0.023 56.041 56.048 0.027 0.000 1.368 112 H CB -0.449 29.322 29.762 0.016 0.000 1.758 112 H HN 0.493 nan 8.280 nan 0.000 0.546 113 N N 0.760 119.442 118.700 -0.029 0.000 2.431 113 N HA 0.187 4.928 4.740 0.000 0.000 0.289 113 N C -0.270 175.132 175.510 -0.180 0.000 1.277 113 N CA -0.138 52.864 53.050 -0.081 0.000 0.972 113 N CB 0.854 39.273 38.487 -0.112 0.000 1.143 113 N HN 0.263 nan 8.380 nan 0.000 0.578 114 T N 0.939 115.372 114.554 -0.203 0.000 2.881 114 T HA 0.416 4.767 4.350 0.000 0.000 0.291 114 T C -0.092 174.413 174.700 -0.325 0.000 0.990 114 T CA -0.527 61.427 62.100 -0.243 0.000 0.976 114 T CB 0.899 69.688 68.868 -0.132 0.000 0.970 114 T HN 0.154 nan 8.240 nan 0.000 0.438 115 L N 3.293 124.232 121.223 -0.474 0.000 2.292 115 L HA 0.627 4.968 4.340 0.000 0.000 0.284 115 L C -0.378 176.408 176.870 -0.140 0.000 1.065 115 L CA -0.892 53.655 54.840 -0.490 0.000 0.806 115 L CB 1.252 42.787 42.059 -0.874 0.000 1.175 115 L HN 0.336 nan 8.230 nan 0.000 0.431 116 V N 2.494 122.414 119.914 0.009 0.000 2.417 116 V HA 0.224 4.344 4.120 0.000 0.000 0.291 116 V C -0.329 175.895 176.094 0.217 0.000 1.024 116 V CA -0.639 61.743 62.300 0.135 0.000 0.861 116 V CB 1.841 33.692 31.823 0.048 0.000 0.985 116 V HN 0.868 nan 8.190 nan 0.000 0.436 117 c N 5.005 123.752 118.600 0.246 0.000 2.239 117 c HA 0.593 5.163 4.570 0.000 0.000 0.323 117 c C 0.690 174.791 174.090 0.018 0.000 1.205 117 c CA -0.348 56.001 56.329 0.033 0.000 1.584 117 c CB -0.440 41.880 42.510 -0.318 0.000 2.201 117 c HN 0.895 nan 8.230 nan 0.000 0.475 118 S N 4.602 120.319 115.700 0.027 0.000 2.430 118 S HA 0.435 4.905 4.470 0.000 0.000 0.289 118 S C -0.295 174.331 174.600 0.042 0.000 1.143 118 S CA -0.424 57.802 58.200 0.043 0.000 1.067 118 S CB 0.969 64.198 63.200 0.047 0.000 0.964 118 S HN 0.659 nan 8.310 nan 0.000 0.485 119 V N 4.496 124.458 119.914 0.079 0.000 2.313 119 V HA 0.571 4.691 4.120 0.000 0.000 0.278 119 V C 0.376 176.633 176.094 0.271 0.000 1.017 119 V CA -0.593 61.783 62.300 0.127 0.000 0.823 119 V CB 0.918 32.781 31.823 0.067 0.000 1.010 119 V HN 0.988 nan 8.190 nan 0.000 0.443 120 T N -0.205 114.476 114.554 0.212 0.000 2.906 120 T HA 0.597 4.947 4.350 0.000 0.000 0.295 120 T C -0.369 174.388 174.700 0.096 0.000 1.075 120 T CA -0.531 61.647 62.100 0.130 0.000 1.005 120 T CB 1.952 70.851 68.868 0.052 0.000 1.136 120 T HN 0.508 nan 8.240 nan 0.000 0.498 121 D N 0.059 120.424 120.400 -0.059 0.000 2.800 121 D HA -0.125 4.515 4.640 0.000 0.000 0.232 121 D C -0.299 176.017 176.300 0.027 0.000 1.137 121 D CA 1.206 55.175 54.000 -0.051 0.000 0.718 121 D CB -1.885 38.919 40.800 0.006 0.000 1.084 121 D HN 0.643 nan 8.370 nan 0.000 0.432 122 F N -1.065 118.916 119.950 0.052 0.000 2.483 122 F HA 0.769 5.296 4.527 0.000 0.000 0.329 122 F C -0.473 175.488 175.800 0.268 0.000 1.064 122 F CA -1.416 56.589 58.000 0.008 0.000 0.986 122 F CB 1.287 40.084 39.000 -0.338 0.000 1.218 122 F HN -0.091 nan 8.300 nan 0.000 0.484 123 Y N 2.477 123.071 120.300 0.490 0.000 2.480 123 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 123 Y C -2.916 173.363 175.900 0.632 0.000 1.127 123 Y CA -2.121 56.313 58.100 0.558 0.000 1.037 123 Y CB 2.420 41.073 38.460 0.321 0.000 1.320 123 Y HN 0.539 nan 8.280 nan 0.000 0.446 124 P HA 0.250 nan 4.420 nan 0.000 0.312 124 P C -0.036 177.345 177.300 0.134 0.000 1.308 124 P CA 0.538 63.359 63.100 -0.465 0.000 0.743 124 P CB 0.860 32.280 31.700 -0.468 0.000 1.364 125 A N -0.575 122.164 122.820 -0.136 0.000 1.908 125 A HA -0.156 4.164 4.320 0.000 0.000 0.218 125 A C 1.371 178.896 177.584 -0.098 0.000 1.181 125 A CA 1.277 53.117 52.037 -0.328 0.000 0.627 125 A CB -1.226 17.449 19.000 -0.541 0.000 0.818 125 A HN 0.557 nan 8.150 nan 0.000 0.445 126 K N 0.030 120.375 120.400 -0.092 0.000 2.491 126 K HA 0.300 4.620 4.320 0.000 0.000 0.279 126 K C -0.790 175.770 176.600 -0.066 0.000 1.026 126 K CA 0.490 56.720 56.287 -0.095 0.000 1.070 126 K CB -0.069 32.359 32.500 -0.120 0.000 0.887 126 K HN 0.456 nan 8.250 nan 0.000 0.481 127 I N 2.508 123.027 120.570 -0.085 0.000 2.897 127 I HA 0.245 4.415 4.170 0.000 0.000 0.299 127 I C -2.036 174.017 176.117 -0.107 0.000 1.527 127 I CA -0.808 60.425 61.300 -0.112 0.000 0.979 127 I CB 1.896 39.682 38.000 -0.357 0.000 1.360 127 I HN 0.664 nan 8.210 nan 0.000 0.495 128 K N 5.265 125.606 120.400 -0.097 0.000 2.507 128 K HA 0.742 5.062 4.320 0.000 0.000 0.251 128 K C -2.213 174.357 176.600 -0.050 0.000 0.943 128 K CA -0.533 55.724 56.287 -0.050 0.000 0.794 128 K CB 2.066 34.565 32.500 -0.002 0.000 1.188 128 K HN 0.371 nan 8.250 nan 0.000 0.428 129 V N 4.375 124.262 119.914 -0.044 0.000 2.588 129 V HA 0.602 4.723 4.120 0.000 0.000 0.304 129 V C -0.590 175.486 176.094 -0.029 0.000 1.042 129 V CA -0.865 61.398 62.300 -0.062 0.000 0.877 129 V CB 1.703 33.459 31.823 -0.113 0.000 0.996 129 V HN 0.801 nan 8.190 nan 0.000 0.425 130 R N 2.218 122.719 120.500 0.002 0.000 2.771 130 R HA 0.537 4.877 4.340 0.000 0.000 0.274 130 R C -1.889 174.391 176.300 -0.033 0.000 0.987 130 R CA -0.665 55.433 56.100 -0.003 0.000 0.908 130 R CB 2.632 32.961 30.300 0.049 0.000 1.213 130 R HN 0.649 nan 8.270 nan 0.000 0.468 131 W N 1.426 122.637 121.300 -0.149 0.000 2.520 131 W HA 0.503 5.163 4.660 0.000 0.000 0.323 131 W C -0.814 175.484 176.519 -0.368 0.000 1.062 131 W CA -0.352 56.948 57.345 -0.075 0.000 1.215 131 W CB 1.217 30.657 29.460 -0.034 0.000 1.340 131 W HN 0.312 nan 8.180 nan 0.000 0.516 132 F N 2.091 122.307 119.950 0.443 0.000 2.576 132 F HA 0.517 5.044 4.527 0.000 0.000 0.313 132 F C -0.099 175.810 175.800 0.181 0.000 1.078 132 F CA -1.340 56.794 58.000 0.224 0.000 0.921 132 F CB 2.122 41.195 39.000 0.121 0.000 1.232 132 F HN 0.106 nan 8.300 nan 0.000 0.459 133 R N 2.412 123.003 120.500 0.152 0.000 2.451 133 R HA 0.359 4.699 4.340 0.000 0.000 0.307 133 R C -0.634 175.623 176.300 -0.072 0.000 0.965 133 R CA -0.430 55.567 56.100 -0.170 0.000 0.865 133 R CB 0.484 30.619 30.300 -0.275 0.000 1.174 133 R HN 0.783 nan 8.270 nan 0.000 0.455 134 N N 3.232 121.879 118.700 -0.088 0.000 2.714 134 N HA -0.214 4.527 4.740 0.000 0.000 0.252 134 N C 0.606 176.134 175.510 0.029 0.000 1.014 134 N CA 1.674 54.706 53.050 -0.030 0.000 0.735 134 N CB -1.023 37.431 38.487 -0.054 0.000 0.924 134 N HN 1.111 nan 8.380 nan 0.000 0.540 135 G N -1.666 107.182 108.800 0.080 0.000 2.212 135 G HA2 -0.339 3.621 3.960 0.000 0.000 0.266 135 G HA3 -0.339 3.621 3.960 0.000 0.000 0.266 135 G C -0.157 174.875 174.900 0.220 0.000 0.978 135 G CA 0.600 45.747 45.100 0.078 0.000 0.632 135 G HN 0.461 nan 8.290 nan 0.000 0.537 136 Q N 0.506 120.448 119.800 0.237 0.000 2.293 136 Q HA 0.437 4.777 4.340 0.000 0.000 0.261 136 Q C 0.071 176.189 176.000 0.196 0.000 0.960 136 Q CA -0.538 55.397 55.803 0.220 0.000 0.882 136 Q CB 1.767 30.554 28.738 0.081 0.000 1.275 136 Q HN 0.647 nan 8.270 nan 0.000 0.445 137 E N 2.316 122.538 120.200 0.036 0.000 2.376 137 E HA -0.005 4.345 4.350 0.000 0.000 0.266 137 E C -0.663 175.796 176.600 -0.235 0.000 1.009 137 E CA 0.032 56.126 56.400 -0.510 0.000 0.902 137 E CB 0.684 30.012 29.700 -0.619 0.000 0.972 137 E HN 0.251 nan 8.360 nan 0.000 0.439 138 E N 2.817 122.890 120.200 -0.212 0.000 2.175 138 E HA 0.116 4.466 4.350 0.000 0.000 0.278 138 E C 0.124 176.678 176.600 -0.076 0.000 0.969 138 E CA -0.098 56.248 56.400 -0.089 0.000 0.796 138 E CB 1.870 31.545 29.700 -0.041 0.000 1.104 138 E HN 0.737 nan 8.360 nan 0.000 0.395 139 T N -2.076 112.444 114.554 -0.057 0.000 3.009 139 T HA 0.107 4.457 4.350 0.000 0.000 0.267 139 T C 1.487 176.172 174.700 -0.024 0.000 0.942 139 T CA -0.067 62.011 62.100 -0.036 0.000 0.883 139 T CB 0.106 68.950 68.868 -0.040 0.000 1.192 139 T HN 0.122 nan 8.240 nan 0.000 0.524 140 V N 1.978 121.874 119.914 -0.030 0.000 2.255 140 V HA 0.232 4.352 4.120 0.000 0.000 0.243 140 V C 2.389 178.468 176.094 -0.026 0.000 1.038 140 V CA 2.019 64.305 62.300 -0.024 0.000 1.008 140 V CB -0.829 30.981 31.823 -0.021 0.000 0.645 140 V HN 0.665 nan 8.190 nan 0.000 0.449 141 G N 0.131 108.903 108.800 -0.046 0.000 3.678 141 G HA2 0.404 4.364 3.960 0.000 0.000 0.287 141 G HA3 0.404 4.364 3.960 0.000 0.000 0.287 141 G C -0.247 174.611 174.900 -0.069 0.000 1.280 141 G CA 0.053 45.123 45.100 -0.051 0.000 1.118 141 G HN 0.240 nan 8.290 nan 0.000 0.563 142 V N 1.018 120.910 119.914 -0.036 0.000 2.547 142 V HA 0.781 4.901 4.120 0.000 0.000 0.299 142 V C -0.047 176.065 176.094 0.029 0.000 1.040 142 V CA -0.593 61.707 62.300 0.001 0.000 0.913 142 V CB 1.590 33.444 31.823 0.052 0.000 0.992 142 V HN 0.490 nan 8.190 nan 0.000 0.449 143 S N 2.006 117.740 115.700 0.056 0.000 2.535 143 S HA 0.789 5.259 4.470 0.000 0.000 0.272 143 S C -0.768 173.875 174.600 0.073 0.000 1.149 143 S CA -0.680 57.549 58.200 0.050 0.000 0.888 143 S CB 1.906 65.122 63.200 0.027 0.000 1.110 143 S HN 1.059 nan 8.310 nan 0.000 0.463 144 S N 0.495 116.230 115.700 0.058 0.000 2.568 144 S HA 0.843 5.313 4.470 0.000 0.000 0.293 144 S C 0.147 174.774 174.600 0.045 0.000 1.089 144 S CA -0.449 57.788 58.200 0.061 0.000 0.945 144 S CB 1.173 64.406 63.200 0.055 0.000 1.077 144 S HN 1.383 nan 8.310 nan 0.000 0.485 145 T N 0.185 114.768 114.554 0.049 0.000 2.766 145 T HA 0.348 4.698 4.350 0.000 0.000 0.295 145 T C 0.330 175.053 174.700 0.039 0.000 1.024 145 T CA -0.506 61.619 62.100 0.041 0.000 1.018 145 T CB -0.022 68.874 68.868 0.047 0.000 1.002 145 T HN 0.737 nan 8.240 nan 0.000 0.532 146 Q N -0.476 119.343 119.800 0.032 0.000 2.397 146 Q HA 0.350 4.690 4.340 0.000 0.000 0.193 146 Q C -0.287 175.735 176.000 0.037 0.000 1.083 146 Q CA -0.943 54.875 55.803 0.025 0.000 1.108 146 Q CB 0.265 29.014 28.738 0.019 0.000 1.172 146 Q HN 0.528 nan 8.270 nan 0.000 0.617 147 L N 1.342 122.576 121.223 0.019 0.000 2.410 147 L HA 0.149 4.489 4.340 0.000 0.000 0.273 147 L C -0.768 176.153 176.870 0.086 0.000 1.144 147 L CA 0.834 55.687 54.840 0.022 0.000 0.863 147 L CB 0.160 42.148 42.059 -0.118 0.000 1.140 147 L HN 0.359 nan 8.230 nan 0.000 0.463 148 I N 5.780 126.430 120.570 0.133 0.000 2.307 148 I HA 0.321 4.492 4.170 0.000 0.000 0.289 148 I C 0.337 176.582 176.117 0.213 0.000 1.021 148 I CA -0.423 60.954 61.300 0.128 0.000 1.224 148 I CB 0.702 38.744 38.000 0.070 0.000 1.376 148 I HN 0.542 nan 8.210 nan 0.000 0.470 149 R N 5.633 126.248 120.500 0.192 0.000 2.216 149 R HA 0.206 4.546 4.340 0.000 0.000 0.332 149 R C 0.427 176.672 176.300 -0.092 0.000 1.056 149 R CA -0.027 56.111 56.100 0.064 0.000 0.901 149 R CB 0.362 30.717 30.300 0.091 0.000 1.039 149 R HN 0.639 nan 8.270 nan 0.000 0.456 150 N N 2.412 120.992 118.700 -0.200 0.000 2.457 150 N HA -0.004 4.736 4.740 0.000 0.000 0.180 150 N C 0.946 176.373 175.510 -0.139 0.000 1.050 150 N CA 0.631 53.593 53.050 -0.147 0.000 0.906 150 N CB 0.322 38.717 38.487 -0.153 0.000 0.968 150 N HN 0.934 nan 8.380 nan 0.000 0.445 151 G N 1.577 110.256 108.800 -0.201 0.000 2.179 151 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 151 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 151 G C 0.232 175.061 174.900 -0.118 0.000 0.977 151 G CA 0.734 45.734 45.100 -0.167 0.000 0.641 151 G HN 0.588 nan 8.290 nan 0.000 0.533 152 D N -1.628 118.715 120.400 -0.094 0.000 2.559 152 D HA 0.287 4.927 4.640 0.000 0.000 0.234 152 D C 0.602 176.985 176.300 0.137 0.000 1.226 152 D CA -0.939 53.083 54.000 0.037 0.000 0.830 152 D CB -0.790 40.008 40.800 -0.004 0.000 1.028 152 D HN 0.673 nan 8.370 nan 0.000 0.492 153 W N 0.568 121.708 121.300 -0.267 0.000 4.543 153 W HA -0.210 4.450 4.660 0.000 0.000 0.375 153 W C -0.129 176.192 176.519 -0.330 0.000 1.434 153 W CA 0.843 57.973 57.345 -0.358 0.000 0.818 153 W CB -2.614 26.591 29.460 -0.425 0.000 2.575 153 W HN 0.329 nan 8.180 nan 0.000 1.345 154 T N -3.312 111.092 114.554 -0.251 0.000 2.853 154 T HA 0.829 5.179 4.350 0.000 0.000 0.311 154 T C -0.673 173.669 174.700 -0.596 0.000 1.307 154 T CA -1.025 60.927 62.100 -0.247 0.000 1.019 154 T CB 2.365 71.153 68.868 -0.133 0.000 1.264 154 T HN -0.036 nan 8.240 nan 0.000 0.497 155 F N 0.452 120.113 119.950 -0.482 0.000 2.654 155 F HA 0.795 5.322 4.527 0.000 0.000 0.334 155 F C -0.047 175.177 175.800 -0.961 0.000 1.078 155 F CA -0.773 56.823 58.000 -0.673 0.000 0.986 155 F CB 2.225 40.766 39.000 -0.765 0.000 1.362 155 F HN 0.951 nan 8.300 nan 0.000 0.498 156 Q N 0.116 119.739 119.800 -0.295 0.000 2.435 156 Q HA 0.767 5.108 4.340 0.000 0.000 0.282 156 Q C -2.346 173.745 176.000 0.151 0.000 1.020 156 Q CA -1.036 54.718 55.803 -0.082 0.000 0.820 156 Q CB 2.793 31.518 28.738 -0.023 0.000 1.436 156 Q HN 0.596 nan 8.270 nan 0.000 0.395 157 V N 2.423 122.496 119.914 0.265 0.000 2.808 157 V HA 0.610 4.730 4.120 0.000 0.000 0.308 157 V C -1.850 174.321 176.094 0.128 0.000 1.099 157 V CA -0.699 61.714 62.300 0.188 0.000 0.920 157 V CB 2.078 34.024 31.823 0.206 0.000 1.014 157 V HN 0.825 nan 8.190 nan 0.000 0.425 158 L N 6.342 127.619 121.223 0.090 0.000 2.322 158 L HA 0.746 5.086 4.340 0.000 0.000 0.281 158 L C -0.973 175.947 176.870 0.084 0.000 1.014 158 L CA -0.930 53.956 54.840 0.077 0.000 0.815 158 L CB 2.001 44.099 42.059 0.064 0.000 1.247 158 L HN 0.413 nan 8.230 nan 0.000 0.421 159 V N 3.563 123.541 119.914 0.106 0.000 2.407 159 V HA 0.418 4.538 4.120 0.000 0.000 0.291 159 V C -0.055 176.224 176.094 0.308 0.000 1.018 159 V CA -0.459 61.942 62.300 0.169 0.000 0.842 159 V CB 1.642 33.540 31.823 0.125 0.000 0.996 159 V HN 0.655 nan 8.190 nan 0.000 0.426 160 M N 5.542 125.264 119.600 0.202 0.000 2.277 160 M HA 0.609 5.089 4.480 0.000 0.000 0.350 160 M C -0.776 175.520 176.300 -0.006 0.000 1.180 160 M CA -0.445 54.921 55.300 0.109 0.000 1.103 160 M CB 1.377 33.990 32.600 0.020 0.000 1.577 160 M HN 0.553 nan 8.290 nan 0.000 0.459 161 L N 3.250 124.304 121.223 -0.282 0.000 2.372 161 L HA 0.502 4.842 4.340 0.000 0.000 0.274 161 L C -0.947 175.653 176.870 -0.449 0.000 0.988 161 L CA -0.238 54.269 54.840 -0.555 0.000 0.833 161 L CB 1.250 42.488 42.059 -1.367 0.000 1.236 161 L HN 0.565 nan 8.230 nan 0.000 0.410 162 E N 5.880 125.907 120.200 -0.289 0.000 2.290 162 E HA 0.495 4.845 4.350 0.000 0.000 0.277 162 E C -0.559 175.816 176.600 -0.374 0.000 1.035 162 E CA -0.042 56.203 56.400 -0.258 0.000 0.873 162 E CB 1.264 30.916 29.700 -0.081 0.000 1.029 162 E HN 0.692 nan 8.360 nan 0.000 0.419 163 M N -0.604 118.710 119.600 -0.476 0.000 2.813 163 M HA 0.461 4.941 4.480 0.000 0.000 0.270 163 M C -0.814 175.254 176.300 -0.386 0.000 1.267 163 M CA -0.829 54.224 55.300 -0.410 0.000 0.822 163 M CB 1.361 33.722 32.600 -0.398 0.000 1.671 163 M HN -0.043 nan 8.290 nan 0.000 0.468 164 T N 1.792 116.230 114.554 -0.193 0.000 2.934 164 T HA 0.602 4.952 4.350 0.000 0.000 0.328 164 T C -2.809 171.917 174.700 0.044 0.000 1.068 164 T CA -0.884 61.166 62.100 -0.084 0.000 1.018 164 T CB 0.720 69.556 68.868 -0.053 0.000 1.009 164 T HN 0.601 nan 8.240 nan 0.000 0.471 165 P HA 0.224 nan 4.420 nan 0.000 0.267 165 P C -0.270 177.130 177.300 0.166 0.000 1.200 165 P CA -0.216 63.012 63.100 0.212 0.000 0.772 165 P CB 1.288 33.155 31.700 0.278 0.000 0.855 166 R N 0.491 121.104 120.500 0.188 0.000 2.962 166 R HA 0.421 4.761 4.340 0.000 0.000 0.256 166 R C 0.111 176.466 176.300 0.090 0.000 1.199 166 R CA -1.136 55.029 56.100 0.108 0.000 1.012 166 R CB 1.182 31.531 30.300 0.082 0.000 1.289 166 R HN 0.513 nan 8.270 nan 0.000 0.462 167 R N -0.308 120.222 120.500 0.051 0.000 2.390 167 R HA 0.369 4.709 4.340 0.000 0.000 0.291 167 R C 0.394 176.711 176.300 0.028 0.000 1.070 167 R CA 0.503 56.621 56.100 0.031 0.000 1.014 167 R CB 0.591 30.901 30.300 0.016 0.000 1.007 167 R HN 0.778 nan 8.270 nan 0.000 0.466 168 G N 1.473 110.284 108.800 0.019 0.000 2.258 168 G HA2 -0.365 3.595 3.960 0.000 0.000 0.274 168 G HA3 -0.365 3.595 3.960 0.000 0.000 0.274 168 G C -0.142 174.771 174.900 0.021 0.000 1.021 168 G CA 0.752 45.860 45.100 0.013 0.000 0.798 168 G HN 0.783 nan 8.290 nan 0.000 0.507 169 E N -0.313 119.918 120.200 0.051 0.000 2.146 169 E HA 0.500 4.850 4.350 0.000 0.000 0.282 169 E C -0.161 176.489 176.600 0.083 0.000 0.989 169 E CA -0.702 55.721 56.400 0.038 0.000 0.799 169 E CB 1.192 30.955 29.700 0.105 0.000 1.088 169 E HN 0.088 nan 8.360 nan 0.000 0.397 170 V N 5.797 125.707 119.914 -0.008 0.000 2.357 170 V HA 0.261 4.382 4.120 0.000 0.000 0.284 170 V C -0.918 175.216 176.094 0.066 0.000 1.018 170 V CA -0.678 61.680 62.300 0.096 0.000 0.841 170 V CB 0.311 32.178 31.823 0.074 0.000 0.991 170 V HN 0.593 nan 8.190 nan 0.000 0.437 171 Y N 2.178 122.679 120.300 0.334 0.000 2.361 171 Y HA 0.669 5.219 4.550 0.000 0.000 0.332 171 Y C 0.774 176.965 175.900 0.484 0.000 1.101 171 Y CA -0.428 57.922 58.100 0.416 0.000 1.137 171 Y CB 2.091 40.793 38.460 0.402 0.000 1.207 171 Y HN 0.531 nan 8.280 nan 0.000 0.463 172 T N 1.942 116.894 114.554 0.663 0.000 2.893 172 T HA 0.311 4.661 4.350 0.000 0.000 0.293 172 T C -1.466 173.419 174.700 0.308 0.000 1.027 172 T CA -0.585 61.775 62.100 0.432 0.000 0.988 172 T CB 1.225 70.263 68.868 0.283 0.000 1.043 172 T HN 0.746 nan 8.240 nan 0.000 0.461 173 c N 3.739 122.318 118.600 -0.036 0.000 2.298 173 c HA 0.657 5.227 4.570 0.000 0.000 0.323 173 c C -0.371 173.683 174.090 -0.060 0.000 1.284 173 c CA -0.442 55.660 56.329 -0.379 0.000 1.577 173 c CB -1.091 41.034 42.510 -0.642 0.000 2.249 173 c HN 1.046 nan 8.230 nan 0.000 0.497 174 H N 3.464 122.499 119.070 -0.058 0.000 2.481 174 H HA 0.716 5.273 4.556 0.000 0.000 0.333 174 H C -0.981 174.322 175.328 -0.042 0.000 1.066 174 H CA -0.195 55.853 56.048 0.001 0.000 1.209 174 H CB 1.286 31.132 29.762 0.140 0.000 1.445 174 H HN 0.518 nan 8.280 nan 0.000 0.488 175 V N 5.285 124.983 119.914 -0.359 0.000 2.588 175 V HA 0.303 4.423 4.120 0.000 0.000 0.304 175 V C -0.460 175.468 176.094 -0.277 0.000 1.042 175 V CA -0.799 61.351 62.300 -0.250 0.000 0.877 175 V CB 1.816 33.512 31.823 -0.212 0.000 0.996 175 V HN 0.834 nan 8.190 nan 0.000 0.425 176 E N 2.554 122.666 120.200 -0.148 0.000 2.199 176 E HA 0.645 4.995 4.350 0.000 0.000 0.265 176 E C -1.479 175.102 176.600 -0.032 0.000 0.882 176 E CA -0.678 55.670 56.400 -0.086 0.000 0.759 176 E CB 2.325 32.013 29.700 -0.021 0.000 1.148 176 E HN 0.794 nan 8.360 nan 0.000 0.412 177 H N 2.233 121.221 119.070 -0.136 0.000 2.996 177 H HA 0.254 4.811 4.556 0.000 0.000 0.368 177 H C -2.329 172.958 175.328 -0.067 0.000 1.185 177 H CA -1.872 54.095 56.048 -0.134 0.000 1.160 177 H CB 1.915 31.568 29.762 -0.181 0.000 1.820 177 H HN 0.223 nan 8.280 nan 0.000 0.547 178 P HA -0.176 nan 4.420 nan 0.000 0.218 178 P C 0.880 178.101 177.300 -0.132 0.000 1.146 178 P CA 2.020 64.930 63.100 -0.316 0.000 0.813 178 P CB 0.218 31.688 31.700 -0.383 0.000 0.778 179 S N -2.202 113.492 115.700 -0.010 0.000 2.558 179 S HA 0.069 4.540 4.470 0.000 0.000 0.217 179 S C 0.613 175.276 174.600 0.104 0.000 0.975 179 S CA 0.046 58.333 58.200 0.145 0.000 0.912 179 S CB -0.742 62.651 63.200 0.322 0.000 0.776 179 S HN 0.032 nan 8.310 nan 0.000 0.526 180 L N 1.971 123.239 121.223 0.076 0.000 2.287 180 L HA 0.468 4.808 4.340 0.000 0.000 0.287 180 L C 1.288 178.162 176.870 0.007 0.000 1.022 180 L CA -0.621 54.240 54.840 0.037 0.000 0.814 180 L CB 1.610 43.682 42.059 0.022 0.000 1.217 180 L HN 0.072 nan 8.230 nan 0.000 0.420 181 K N 1.399 121.803 120.400 0.006 0.000 2.148 181 K HA 0.005 4.325 4.320 0.000 0.000 0.204 181 K C 0.206 176.802 176.600 -0.006 0.000 1.050 181 K CA 0.833 57.120 56.287 -0.000 0.000 0.942 181 K CB 0.339 32.840 32.500 0.002 0.000 0.724 181 K HN 0.590 nan 8.250 nan 0.000 0.446 182 S N 1.438 117.131 115.700 -0.010 0.000 2.521 182 S HA 0.407 4.877 4.470 0.000 0.000 0.295 182 S C -2.665 171.907 174.600 -0.046 0.000 1.098 182 S CA -1.355 56.835 58.200 -0.018 0.000 0.999 182 S CB 2.020 65.212 63.200 -0.012 0.000 1.034 182 S HN 0.049 nan 8.310 nan 0.000 0.483 183 P HA 0.211 nan 4.420 nan 0.000 0.268 183 P C -0.838 176.334 177.300 -0.214 0.000 1.208 183 P CA -0.115 62.864 63.100 -0.202 0.000 0.777 183 P CB 0.350 31.858 31.700 -0.319 0.000 0.875 184 I N 1.431 121.845 120.570 -0.261 0.000 2.385 184 I HA 0.324 4.494 4.170 0.000 0.000 0.294 184 I C 0.228 176.222 176.117 -0.205 0.000 0.988 184 I CA -0.192 61.003 61.300 -0.176 0.000 1.265 184 I CB 1.435 39.359 38.000 -0.126 0.000 1.388 184 I HN 0.345 nan 8.210 nan 0.000 0.480 185 T N 3.005 117.505 114.554 -0.090 0.000 2.879 185 T HA 0.655 5.005 4.350 0.000 0.000 0.290 185 T C -0.652 174.053 174.700 0.007 0.000 0.993 185 T CA -0.721 61.366 62.100 -0.021 0.000 0.975 185 T CB 1.544 70.440 68.868 0.046 0.000 0.981 185 T HN 0.166 nan 8.240 nan 0.000 0.439 186 V N 2.681 122.606 119.914 0.018 0.000 2.628 186 V HA 0.537 4.658 4.120 0.000 0.000 0.306 186 V C -0.045 176.129 176.094 0.133 0.000 1.045 186 V CA -0.807 61.528 62.300 0.057 0.000 0.905 186 V CB 1.830 33.674 31.823 0.035 0.000 0.997 186 V HN 0.943 nan 8.190 nan 0.000 0.436 187 E N 2.025 122.328 120.200 0.171 0.000 2.221 187 E HA 0.489 4.839 4.350 0.000 0.000 0.268 187 E C -1.720 175.093 176.600 0.354 0.000 0.933 187 E CA -0.613 55.937 56.400 0.249 0.000 0.809 187 E CB 2.650 32.448 29.700 0.163 0.000 1.190 187 E HN 0.649 nan 8.360 nan 0.000 0.406 188 W N 2.019 123.453 121.300 0.224 0.000 3.129 188 W HA 0.404 5.064 4.660 0.000 0.000 0.333 188 W C -1.182 175.472 176.519 0.224 0.000 1.141 188 W CA -0.372 57.096 57.345 0.206 0.000 1.224 188 W CB 1.253 30.851 29.460 0.230 0.000 1.393 188 W HN 0.416 nan 8.180 nan 0.000 0.499 189 R N 3.322 123.515 120.500 -0.510 0.000 2.867 189 R HA 0.807 5.147 4.340 0.000 0.000 0.268 189 R C 0.091 175.754 176.300 -1.061 0.000 1.014 189 R CA -0.962 54.871 56.100 -0.445 0.000 0.946 189 R CB 1.708 31.878 30.300 -0.217 0.000 1.208 189 R HN 0.523 nan 8.270 nan 0.000 0.477 190 A N 0.000 122.516 122.820 -0.507 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.819 52.037 -0.363 0.000 0.836 190 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486