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 1ua2_1_C DATA FIRST_RESID 13 DATA SEQUENCE EKLDFLGEGQ FATVYKARDK NTNQIVAIKK IXXXXXXXXX XXXNRTALRE DATA SEQUENCE IKLLQELSHP NIIGLLDAFG HKSNISLVFD FMETDLEVII KDNSLVLTPS DATA SEQUENCE HIKAYMLMTL QGLEYLHQHW ILHRDLKPNN LLLDENGVLK LADFGLAKSF DATA SEQUENCE GSPNRAYXHQ VVTRWYRAPE LLFGARMYGV GVDMWAVGCI LAELLLRVPF DATA SEQUENCE LPGDSDLDQL TRIFETLGTP TEEQWPDMCS LPDYVTFKSF PGIPLHHIFS DATA SEQUENCE AAGDDLLDLI QGLFLFNPCA RITATQALKM KYFSNRPGPT PGCQLPRPN 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.636 176.600 0.061 0.000 1.382 13 E CA 0.000 56.416 56.400 0.027 0.000 0.976 13 E CB 0.000 29.708 29.700 0.013 0.000 0.812 14 K N 4.586 125.037 120.400 0.086 0.000 2.160 14 K HA 0.014 4.334 4.320 0.000 0.000 0.263 14 K C 1.181 177.878 176.600 0.161 0.000 1.120 14 K CA 0.060 56.454 56.287 0.178 0.000 1.115 14 K CB 0.277 32.921 32.500 0.241 0.000 0.971 14 K HN 0.439 nan 8.250 nan 0.000 0.400 15 L N 1.372 122.663 121.223 0.113 0.000 2.395 15 L HA 0.012 4.352 4.340 0.000 0.000 0.218 15 L C -0.127 176.786 176.870 0.072 0.000 1.130 15 L CA 1.153 56.032 54.840 0.064 0.000 0.826 15 L CB 0.379 42.441 42.059 0.005 0.000 0.941 15 L HN 0.636 nan 8.230 nan 0.000 0.451 16 D N -1.923 118.544 120.400 0.112 0.000 2.706 16 D HA 0.151 4.791 4.640 0.000 0.000 0.225 16 D C -1.684 174.628 176.300 0.020 0.000 1.241 16 D CA -0.458 53.582 54.000 0.067 0.000 0.784 16 D CB 1.892 42.700 40.800 0.014 0.000 1.521 16 D HN -0.179 nan 8.370 nan 0.000 0.461 17 F N 2.387 122.194 119.950 -0.239 0.000 2.405 17 F HA 0.419 4.946 4.527 0.000 0.000 0.355 17 F C -0.138 175.527 175.800 -0.225 0.000 1.121 17 F CA -0.384 57.317 58.000 -0.497 0.000 1.112 17 F CB 0.629 39.285 39.000 -0.573 0.000 1.126 17 F HN 0.334 nan 8.300 nan 0.000 0.481 18 L N 4.740 125.580 121.223 -0.639 0.000 2.515 18 L HA 0.506 4.846 4.340 0.000 0.000 0.223 18 L C 0.837 177.326 176.870 -0.636 0.000 1.079 18 L CA 0.561 55.085 54.840 -0.527 0.000 0.857 18 L CB -0.053 41.909 42.059 -0.161 0.000 1.050 18 L HN 1.011 nan 8.230 nan 0.000 0.476 19 G N 0.164 108.590 108.800 -0.623 0.000 2.335 19 G HA2 0.014 3.974 3.960 0.000 0.000 0.592 19 G HA3 0.014 3.974 3.960 0.000 0.000 0.592 19 G C -1.247 173.672 174.900 0.031 0.000 1.442 19 G CA -0.766 44.197 45.100 -0.228 0.000 0.976 19 G HN -0.042 nan 8.290 nan 0.000 0.652 20 E N -0.157 120.093 120.200 0.083 0.000 2.504 20 E HA 0.813 5.163 4.350 0.000 0.000 0.253 20 E C 0.321 176.907 176.600 -0.023 0.000 1.151 20 E CA -0.600 55.831 56.400 0.051 0.000 0.972 20 E CB 1.980 31.708 29.700 0.047 0.000 1.247 20 E HN 1.906 nan 8.360 nan 0.000 0.519 21 G N -0.465 108.311 108.800 -0.040 0.000 2.752 21 G HA2 0.203 4.163 3.960 0.000 0.000 0.298 21 G HA3 0.203 4.163 3.960 0.000 0.000 0.298 21 G C -0.005 174.824 174.900 -0.118 0.000 1.434 21 G CA -0.230 44.824 45.100 -0.077 0.000 1.004 21 G HN 0.474 nan 8.290 nan 0.000 0.560 22 Q N -0.288 119.379 119.800 -0.221 0.000 2.593 22 Q HA -0.343 3.997 4.340 0.000 0.000 0.238 22 Q C 1.008 176.662 176.000 -0.576 0.000 1.101 22 Q CA 3.207 58.714 55.803 -0.494 0.000 1.014 22 Q CB -0.370 28.072 28.738 -0.493 0.000 0.951 22 Q HN 0.643 nan 8.270 nan 0.000 0.568 23 F N -1.414 118.507 119.950 -0.048 0.000 2.735 23 F HA 0.645 5.172 4.527 0.000 0.000 0.304 23 F C 0.004 175.808 175.800 0.006 0.000 1.119 23 F CA 0.127 58.119 58.000 -0.013 0.000 1.280 23 F CB 1.154 40.143 39.000 -0.019 0.000 0.994 23 F HN 0.163 nan 8.300 nan 0.000 0.520 24 A N -0.590 122.305 122.820 0.124 0.000 2.599 24 A HA 0.682 5.002 4.320 0.000 0.000 0.294 24 A C -0.751 176.892 177.584 0.098 0.000 1.055 24 A CA -0.646 51.458 52.037 0.113 0.000 0.683 24 A CB 0.627 19.695 19.000 0.115 0.000 1.278 24 A HN -0.066 nan 8.150 nan 0.000 0.412 25 T N 1.048 115.681 114.554 0.132 0.000 2.859 25 T HA 0.609 4.959 4.350 0.000 0.000 0.281 25 T C -0.541 174.296 174.700 0.228 0.000 1.005 25 T CA -0.384 61.824 62.100 0.180 0.000 1.025 25 T CB 1.335 70.340 68.868 0.228 0.000 0.977 25 T HN 0.895 nan 8.240 nan 0.000 0.458 26 V N 3.405 123.450 119.914 0.218 0.000 2.409 26 V HA 0.421 4.541 4.120 0.000 0.000 0.291 26 V C -1.311 174.920 176.094 0.229 0.000 1.020 26 V CA -0.965 61.456 62.300 0.203 0.000 0.848 26 V CB 0.700 32.584 31.823 0.100 0.000 0.990 26 V HN 0.788 nan 8.190 nan 0.000 0.430 27 Y N 3.208 123.587 120.300 0.132 0.000 2.328 27 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 27 Y C 0.511 176.494 175.900 0.138 0.000 0.966 27 Y CA -0.663 57.526 58.100 0.149 0.000 1.136 27 Y CB 1.700 40.245 38.460 0.142 0.000 1.170 27 Y HN 0.601 nan 8.280 nan 0.000 0.470 28 K N 2.646 123.189 120.400 0.239 0.000 2.355 28 K HA 0.701 5.021 4.320 0.000 0.000 0.270 28 K C -0.874 175.819 176.600 0.156 0.000 1.003 28 K CA 0.025 56.445 56.287 0.221 0.000 0.957 28 K CB 0.406 33.006 32.500 0.166 0.000 0.939 28 K HN 0.801 nan 8.250 nan 0.000 0.482 29 A N 3.086 125.957 122.820 0.086 0.000 2.586 29 A HA 0.392 4.712 4.320 0.000 0.000 0.291 29 A C -1.639 175.949 177.584 0.006 0.000 1.062 29 A CA -0.856 51.218 52.037 0.061 0.000 0.666 29 A CB 1.318 20.386 19.000 0.114 0.000 1.281 29 A HN 0.794 nan 8.150 nan 0.000 0.421 30 R N 1.601 122.101 120.500 0.001 0.000 2.371 30 R HA 0.397 4.737 4.340 0.000 0.000 0.312 30 R C -1.417 174.894 176.300 0.019 0.000 0.980 30 R CA -0.461 55.638 56.100 -0.001 0.000 0.867 30 R CB 0.854 31.138 30.300 -0.026 0.000 1.163 30 R HN 0.826 nan 8.270 nan 0.000 0.492 31 D N 2.795 123.218 120.400 0.037 0.000 2.354 31 D HA 0.040 4.681 4.640 0.000 0.000 0.247 31 D C -0.327 175.980 176.300 0.012 0.000 1.138 31 D CA -0.194 53.830 54.000 0.039 0.000 0.958 31 D CB 1.061 41.909 40.800 0.080 0.000 1.144 31 D HN 0.470 nan 8.370 nan 0.000 0.458 32 K N 1.822 122.216 120.400 -0.009 0.000 2.504 32 K HA -0.058 4.262 4.320 0.000 0.000 0.278 32 K C 0.029 176.621 176.600 -0.014 0.000 1.025 32 K CA 0.023 56.296 56.287 -0.023 0.000 1.093 32 K CB 0.425 32.896 32.500 -0.049 0.000 0.873 32 K HN 0.351 nan 8.250 nan 0.000 0.483 33 N N -0.252 118.442 118.700 -0.009 0.000 2.986 33 N HA -0.117 4.623 4.740 0.000 0.000 0.171 33 N C -1.077 174.435 175.510 0.005 0.000 1.260 33 N CA 1.587 54.635 53.050 -0.003 0.000 1.095 33 N CB -0.775 37.711 38.487 -0.003 0.000 0.990 33 N HN 0.822 nan 8.380 nan 0.000 0.572 34 T N 0.341 114.900 114.554 0.009 0.000 2.908 34 T HA 0.419 4.769 4.350 0.000 0.000 0.290 34 T C 1.077 175.780 174.700 0.005 0.000 1.034 34 T CA -0.688 61.419 62.100 0.012 0.000 1.010 34 T CB 1.925 70.807 68.868 0.022 0.000 1.068 34 T HN 0.033 nan 8.240 nan 0.000 0.481 35 N N 0.583 119.285 118.700 0.004 0.000 2.120 35 N HA -0.092 4.648 4.740 0.000 0.000 0.188 35 N C 0.502 176.009 175.510 -0.005 0.000 1.024 35 N CA 0.717 53.766 53.050 -0.002 0.000 0.852 35 N CB 0.097 38.584 38.487 -0.001 0.000 1.003 35 N HN 0.551 nan 8.380 nan 0.000 0.424 36 Q N 1.193 120.997 119.800 0.006 0.000 2.315 36 Q HA 0.083 4.423 4.340 0.000 0.000 0.289 36 Q C -0.038 175.959 176.000 -0.005 0.000 1.044 36 Q CA 0.440 56.249 55.803 0.010 0.000 0.920 36 Q CB 0.931 29.689 28.738 0.032 0.000 1.214 36 Q HN 0.297 nan 8.270 nan 0.000 0.392 37 I N 3.741 124.290 120.570 -0.035 0.000 2.379 37 I HA 0.078 4.248 4.170 0.000 0.000 0.290 37 I C 0.184 176.302 176.117 0.002 0.000 1.063 37 I CA -0.257 60.974 61.300 -0.114 0.000 1.351 37 I CB 0.385 38.209 38.000 -0.292 0.000 1.410 37 I HN 0.263 nan 8.210 nan 0.000 0.505 38 V N 3.385 123.337 119.914 0.063 0.000 2.925 38 V HA 0.897 5.017 4.120 0.000 0.000 0.311 38 V C -0.244 176.015 176.094 0.275 0.000 1.104 38 V CA -0.844 61.582 62.300 0.209 0.000 0.954 38 V CB 1.688 33.592 31.823 0.134 0.000 1.022 38 V HN 0.693 nan 8.190 nan 0.000 0.427 39 A N 3.948 126.972 122.820 0.340 0.000 2.301 39 A HA 0.930 5.250 4.320 0.000 0.000 0.312 39 A C -0.517 177.143 177.584 0.126 0.000 1.182 39 A CA -0.568 51.639 52.037 0.282 0.000 0.826 39 A CB 0.404 19.567 19.000 0.273 0.000 1.134 39 A HN 0.956 nan 8.150 nan 0.000 0.501 40 I N 0.820 121.449 120.570 0.099 0.000 2.797 40 I HA 0.464 4.634 4.170 0.000 0.000 0.307 40 I C -0.110 176.030 176.117 0.038 0.000 1.033 40 I CA -0.508 60.770 61.300 -0.038 0.000 1.071 40 I CB 2.110 40.091 38.000 -0.032 0.000 1.255 40 I HN 0.527 nan 8.210 nan 0.000 0.445 41 K N 3.095 123.469 120.400 -0.044 0.000 2.579 41 K HA 0.390 4.710 4.320 0.000 0.000 0.250 41 K C -1.021 175.587 176.600 0.015 0.000 0.952 41 K CA -0.838 55.480 56.287 0.052 0.000 0.857 41 K CB 1.993 34.550 32.500 0.096 0.000 1.123 41 K HN 0.419 nan 8.250 nan 0.000 0.433 42 K N 4.257 124.697 120.400 0.067 0.000 2.312 42 K HA 0.249 4.569 4.320 0.000 0.000 0.287 42 K C 0.009 176.654 176.600 0.075 0.000 1.062 42 K CA -0.235 56.080 56.287 0.047 0.000 0.934 42 K CB 0.467 32.990 32.500 0.039 0.000 1.027 42 K HN 0.487 nan 8.250 nan 0.000 0.478 57 R N -0.891 119.618 120.500 0.014 0.000 1.276 57 R HA -0.346 3.994 4.340 0.000 0.000 0.033 57 R C 1.152 177.463 176.300 0.020 0.000 0.958 57 R CA 2.795 58.904 56.100 0.015 0.000 1.384 57 R CB -1.836 28.470 30.300 0.011 0.000 0.443 57 R HN 0.241 nan 8.270 nan 0.000 0.532 58 T N -0.045 114.520 114.554 0.019 0.000 2.565 58 T HA -0.279 4.071 4.350 0.000 0.000 0.265 58 T C 1.723 176.446 174.700 0.038 0.000 1.082 58 T CA 2.515 64.631 62.100 0.026 0.000 1.173 58 T CB -0.468 68.413 68.868 0.023 0.000 0.864 58 T HN 0.655 nan 8.240 nan 0.000 0.425 59 A N 0.670 123.511 122.820 0.036 0.000 1.940 59 A HA -0.045 4.275 4.320 0.000 0.000 0.219 59 A C 2.324 179.933 177.584 0.042 0.000 1.176 59 A CA 1.505 53.568 52.037 0.043 0.000 0.631 59 A CB -0.919 18.100 19.000 0.031 0.000 0.814 59 A HN 0.528 nan 8.150 nan 0.000 0.446 60 L N -1.274 119.969 121.223 0.032 0.000 2.127 60 L HA -0.212 4.128 4.340 0.000 0.000 0.211 60 L C 2.863 179.757 176.870 0.039 0.000 1.089 60 L CA 1.576 56.434 54.840 0.030 0.000 0.757 60 L CB -0.349 41.725 42.059 0.024 0.000 0.899 60 L HN 0.360 nan 8.230 nan 0.000 0.434 61 R N -0.665 119.862 120.500 0.045 0.000 2.066 61 R HA -0.066 4.274 4.340 0.000 0.000 0.224 61 R C 2.144 178.495 176.300 0.085 0.000 1.122 61 R CA 0.683 56.815 56.100 0.054 0.000 0.974 61 R CB -0.045 30.281 30.300 0.043 0.000 0.871 61 R HN 0.283 nan 8.270 nan 0.000 0.435 62 E N 0.677 120.939 120.200 0.103 0.000 2.267 62 E HA -0.198 4.152 4.350 0.000 0.000 0.197 62 E C 1.802 178.493 176.600 0.151 0.000 0.998 62 E CA 0.858 57.363 56.400 0.174 0.000 0.830 62 E CB -0.049 29.763 29.700 0.187 0.000 0.751 62 E HN 0.221 nan 8.360 nan 0.000 0.491 63 I N 1.794 122.417 120.570 0.088 0.000 2.141 63 I HA -0.251 3.919 4.170 0.000 0.000 0.236 63 I C 2.194 178.354 176.117 0.071 0.000 1.071 63 I CA 1.349 62.684 61.300 0.058 0.000 1.345 63 I CB -0.255 37.761 38.000 0.027 0.000 1.066 63 I HN -0.078 nan 8.210 nan 0.000 0.406 64 K N 0.060 120.501 120.400 0.068 0.000 2.074 64 K HA -0.218 4.102 4.320 0.000 0.000 0.209 64 K C 2.118 178.775 176.600 0.095 0.000 1.048 64 K CA 1.428 57.756 56.287 0.069 0.000 0.926 64 K CB -1.132 31.403 32.500 0.058 0.000 0.713 64 K HN 0.244 nan 8.250 nan 0.000 0.444 65 L N 1.531 122.827 121.223 0.122 0.000 1.971 65 L HA -0.190 4.150 4.340 0.000 0.000 0.215 65 L C 2.352 179.347 176.870 0.209 0.000 1.072 65 L CA 1.398 56.337 54.840 0.166 0.000 0.758 65 L CB -0.754 41.425 42.059 0.202 0.000 0.889 65 L HN 0.083 nan 8.230 nan 0.000 0.433 66 L N -0.484 120.870 121.223 0.218 0.000 1.955 66 L HA -0.260 4.080 4.340 0.000 0.000 0.213 66 L C 2.606 179.548 176.870 0.121 0.000 1.072 66 L CA 1.929 56.863 54.840 0.156 0.000 0.755 66 L CB -0.923 41.119 42.059 -0.029 0.000 0.888 66 L HN 0.442 nan 8.230 nan 0.000 0.432 67 Q N -0.424 119.432 119.800 0.093 0.000 2.084 67 Q HA -0.359 3.981 4.340 0.000 0.000 0.215 67 Q C 2.206 178.260 176.000 0.090 0.000 1.020 67 Q CA 2.692 58.542 55.803 0.078 0.000 0.887 67 Q CB -0.435 28.339 28.738 0.060 0.000 0.975 67 Q HN 0.650 nan 8.270 nan 0.000 0.413 68 E N 0.078 120.340 120.200 0.103 0.000 2.160 68 E HA -0.092 4.258 4.350 0.000 0.000 0.195 68 E C 0.421 177.105 176.600 0.141 0.000 0.991 68 E CA 0.091 56.558 56.400 0.112 0.000 0.810 68 E CB -0.025 29.743 29.700 0.112 0.000 0.742 68 E HN 0.253 nan 8.360 nan 0.000 0.466 69 L N 0.694 122.018 121.223 0.169 0.000 2.483 69 L HA 0.029 4.369 4.340 0.000 0.000 0.276 69 L C 0.330 177.290 176.870 0.150 0.000 1.213 69 L CA 0.130 55.110 54.840 0.233 0.000 0.843 69 L CB 0.751 42.993 42.059 0.306 0.000 1.107 69 L HN -0.059 nan 8.230 nan 0.000 0.487 70 S N 2.801 118.570 115.700 0.115 0.000 2.720 70 S HA 0.429 4.899 4.470 0.000 0.000 0.278 70 S C -1.210 173.212 174.600 -0.296 0.000 1.172 70 S CA -0.617 57.556 58.200 -0.046 0.000 1.019 70 S CB 0.546 63.753 63.200 0.011 0.000 1.049 70 S HN 0.732 nan 8.310 nan 0.000 0.483 71 H N 5.056 123.854 119.070 -0.454 0.000 3.086 71 H HA 0.352 4.908 4.556 0.000 0.000 0.353 71 H C -2.627 172.528 175.328 -0.288 0.000 1.134 71 H CA -1.227 54.488 56.048 -0.554 0.000 1.248 71 H CB 2.422 31.531 29.762 -1.087 0.000 1.878 71 H HN 0.421 nan 8.280 nan 0.000 0.527 72 P HA -0.054 nan 4.420 nan 0.000 0.226 72 P C 0.140 177.441 177.300 0.001 0.000 1.146 72 P CA 1.172 64.164 63.100 -0.180 0.000 0.773 72 P CB 0.450 31.994 31.700 -0.261 0.000 0.772 73 N N -1.504 117.372 118.700 0.292 0.000 2.227 73 N HA 0.098 4.838 4.740 0.000 0.000 0.196 73 N C 0.266 175.803 175.510 0.045 0.000 1.142 73 N CA -0.360 52.799 53.050 0.182 0.000 0.887 73 N CB 0.414 39.027 38.487 0.210 0.000 1.022 73 N HN -0.016 nan 8.380 nan 0.000 0.500 74 I N 1.582 122.163 120.570 0.019 0.000 2.532 74 I HA 0.217 4.388 4.170 0.000 0.000 0.292 74 I C 0.503 176.601 176.117 -0.032 0.000 1.014 74 I CA -0.815 60.475 61.300 -0.017 0.000 1.340 74 I CB 1.041 39.037 38.000 -0.006 0.000 1.422 74 I HN 0.041 nan 8.210 nan 0.000 0.528 75 I N 2.905 123.431 120.570 -0.074 0.000 2.575 75 I HA 0.246 4.416 4.170 0.000 0.000 0.285 75 I C 0.838 176.932 176.117 -0.038 0.000 1.085 75 I CA -0.006 61.236 61.300 -0.098 0.000 1.403 75 I CB 1.223 39.081 38.000 -0.238 0.000 1.409 75 I HN 0.690 nan 8.210 nan 0.000 0.557 76 G N 7.447 116.260 108.800 0.022 0.000 2.364 76 G HA2 0.279 4.239 3.960 0.000 0.000 0.267 76 G HA3 0.279 4.239 3.960 0.000 0.000 0.267 76 G C -0.562 174.458 174.900 0.199 0.000 1.233 76 G CA -0.519 44.628 45.100 0.078 0.000 0.885 76 G HN 0.427 nan 8.290 nan 0.000 0.490 77 L N 3.895 125.234 121.223 0.194 0.000 2.363 77 L HA 0.298 4.638 4.340 0.000 0.000 0.286 77 L C 1.023 177.937 176.870 0.072 0.000 1.106 77 L CA -0.585 54.378 54.840 0.205 0.000 0.859 77 L CB 0.728 42.874 42.059 0.144 0.000 1.223 77 L HN 0.466 nan 8.230 nan 0.000 0.446 78 L N 3.258 124.506 121.223 0.042 0.000 2.179 78 L HA 0.172 4.512 4.340 0.000 0.000 0.208 78 L C 0.620 177.490 176.870 0.000 0.000 1.096 78 L CA 1.029 55.886 54.840 0.027 0.000 0.779 78 L CB -0.046 42.040 42.059 0.044 0.000 0.922 78 L HN 0.663 nan 8.230 nan 0.000 0.443 79 D N -1.634 118.727 120.400 -0.065 0.000 2.706 79 D HA 0.438 5.078 4.640 0.000 0.000 0.225 79 D C -1.649 174.540 176.300 -0.185 0.000 1.241 79 D CA -0.281 53.686 54.000 -0.054 0.000 0.784 79 D CB 2.026 42.858 40.800 0.053 0.000 1.521 79 D HN -0.121 nan 8.370 nan 0.000 0.461 80 A N 2.637 125.388 122.820 -0.114 0.000 2.285 80 A HA 0.665 4.985 4.320 0.000 0.000 0.310 80 A C -1.146 176.411 177.584 -0.046 0.000 1.266 80 A CA -0.631 51.300 52.037 -0.176 0.000 0.832 80 A CB -0.091 18.852 19.000 -0.095 0.000 1.163 80 A HN 0.357 nan 8.150 nan 0.000 0.499 81 F N 0.810 120.733 119.950 -0.044 0.000 2.556 81 F HA 0.899 5.426 4.527 0.000 0.000 0.314 81 F C 0.100 175.893 175.800 -0.012 0.000 1.106 81 F CA -1.190 56.797 58.000 -0.022 0.000 0.911 81 F CB 1.436 40.422 39.000 -0.023 0.000 1.190 81 F HN 0.679 nan 8.300 nan 0.000 0.448 82 G N 1.109 110.056 108.800 0.245 0.000 2.672 82 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 82 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 82 G C -2.022 173.018 174.900 0.233 0.000 1.375 82 G CA -0.586 44.628 45.100 0.190 0.000 0.890 82 G HN 0.945 nan 8.290 nan 0.000 0.476 83 H N -0.321 118.798 119.070 0.083 0.000 3.615 83 H HA 0.544 5.100 4.556 0.000 0.000 0.194 83 H C 1.238 176.588 175.328 0.037 0.000 1.592 83 H CA 0.053 56.132 56.048 0.051 0.000 1.593 83 H CB 1.176 30.962 29.762 0.039 0.000 0.736 83 H HN 0.314 nan 8.280 nan 0.000 0.787 84 K N -0.507 119.548 120.400 -0.574 0.000 2.306 84 K HA 0.071 4.391 4.320 0.000 0.000 0.200 84 K C 2.138 178.655 176.600 -0.139 0.000 1.083 84 K CA 0.946 57.037 56.287 -0.327 0.000 0.959 84 K CB -0.010 32.252 32.500 -0.397 0.000 0.994 84 K HN 0.577 nan 8.250 nan 0.000 0.492 85 S N 1.436 117.080 115.700 -0.093 0.000 2.368 85 S HA -0.108 4.362 4.470 0.000 0.000 0.226 85 S C 0.946 175.568 174.600 0.037 0.000 1.044 85 S CA 0.981 59.192 58.200 0.017 0.000 1.062 85 S CB -0.267 62.985 63.200 0.085 0.000 0.931 85 S HN 0.207 nan 8.310 nan 0.000 0.440 86 N N 0.173 118.909 118.700 0.061 0.000 2.455 86 N HA 0.643 5.383 4.740 0.000 0.000 0.278 86 N C -1.729 173.817 175.510 0.059 0.000 1.291 86 N CA -0.596 52.489 53.050 0.059 0.000 0.780 86 N CB 1.887 40.413 38.487 0.064 0.000 1.520 86 N HN 0.090 nan 8.380 nan 0.000 0.486 87 I N 0.412 121.004 120.570 0.037 0.000 2.545 87 I HA 0.336 4.506 4.170 0.000 0.000 0.292 87 I C -0.117 175.976 176.117 -0.040 0.000 1.040 87 I CA -0.294 61.013 61.300 0.011 0.000 1.068 87 I CB 1.922 39.921 38.000 -0.002 0.000 1.251 87 I HN 0.195 nan 8.210 nan 0.000 0.424 88 S N 5.903 121.529 115.700 -0.123 0.000 2.482 88 S HA 0.803 5.273 4.470 0.000 0.000 0.303 88 S C -0.736 173.553 174.600 -0.519 0.000 1.091 88 S CA -0.582 57.450 58.200 -0.279 0.000 1.057 88 S CB 1.114 64.148 63.200 -0.277 0.000 1.031 88 S HN 0.368 nan 8.310 nan 0.000 0.485 89 L N 2.779 123.698 121.223 -0.506 0.000 2.404 89 L HA 0.554 4.894 4.340 0.000 0.000 0.272 89 L C -0.717 175.631 176.870 -0.869 0.000 0.980 89 L CA -0.746 53.691 54.840 -0.671 0.000 0.836 89 L CB 1.839 43.551 42.059 -0.579 0.000 1.238 89 L HN 0.359 nan 8.230 nan 0.000 0.408 90 V N 4.679 124.142 119.914 -0.752 0.000 2.334 90 V HA 0.449 4.569 4.120 0.000 0.000 0.267 90 V C -0.348 175.478 176.094 -0.447 0.000 1.040 90 V CA -0.071 61.927 62.300 -0.503 0.000 0.866 90 V CB 0.446 32.131 31.823 -0.230 0.000 1.019 90 V HN 0.433 nan 8.190 nan 0.000 0.468 91 F N 4.522 124.454 119.950 -0.030 0.000 2.408 91 F HA 0.482 5.009 4.527 0.000 0.000 0.325 91 F C 0.808 176.621 175.800 0.023 0.000 1.082 91 F CA -1.146 56.840 58.000 -0.023 0.000 1.032 91 F CB 0.674 39.645 39.000 -0.049 0.000 1.259 91 F HN 0.558 nan 8.300 nan 0.000 0.503 92 D N 0.294 120.834 120.400 0.233 0.000 2.378 92 D HA -0.078 4.562 4.640 0.000 0.000 0.238 92 D C -0.753 175.666 176.300 0.198 0.000 1.180 92 D CA -0.163 53.945 54.000 0.179 0.000 0.895 92 D CB 0.405 41.277 40.800 0.120 0.000 1.192 92 D HN 0.321 nan 8.370 nan 0.000 0.438 93 F N 1.092 121.078 119.950 0.060 0.000 2.438 93 F HA 0.170 4.697 4.527 0.000 0.000 0.360 93 F C -0.184 175.630 175.800 0.023 0.000 1.118 93 F CA -0.724 57.303 58.000 0.045 0.000 1.164 93 F CB 0.426 39.446 39.000 0.034 0.000 1.131 93 F HN 0.073 nan 8.300 nan 0.000 0.527 94 M N 5.164 124.479 119.600 -0.475 0.000 2.277 94 M HA 0.136 4.616 4.480 0.000 0.000 0.350 94 M C 1.280 177.190 176.300 -0.651 0.000 1.180 94 M CA -0.025 55.044 55.300 -0.386 0.000 1.103 94 M CB 1.296 33.734 32.600 -0.269 0.000 1.577 94 M HN 0.743 nan 8.290 nan 0.000 0.459 95 E N 1.752 121.781 120.200 -0.285 0.000 2.006 95 E HA -0.115 4.235 4.350 0.000 0.000 0.192 95 E C 0.392 176.888 176.600 -0.174 0.000 0.993 95 E CA 1.772 58.078 56.400 -0.157 0.000 0.808 95 E CB 0.491 30.200 29.700 0.015 0.000 0.764 95 E HN 0.864 nan 8.360 nan 0.000 0.449 96 T N -2.046 112.431 114.554 -0.129 0.000 2.564 96 T HA 0.394 4.744 4.350 0.000 0.000 0.265 96 T C -1.204 173.423 174.700 -0.122 0.000 0.908 96 T CA -0.355 61.672 62.100 -0.121 0.000 1.166 96 T CB 1.277 70.103 68.868 -0.070 0.000 1.497 96 T HN 0.244 nan 8.240 nan 0.000 0.484 97 D N -1.074 119.262 120.400 -0.107 0.000 2.626 97 D HA 0.459 5.099 4.640 0.000 0.000 0.278 97 D C 0.332 176.555 176.300 -0.128 0.000 1.211 97 D CA -0.927 53.003 54.000 -0.117 0.000 0.903 97 D CB 0.654 41.377 40.800 -0.129 0.000 1.408 97 D HN 0.408 nan 8.370 nan 0.000 0.454 98 L N 0.095 121.220 121.223 -0.164 0.000 2.549 98 L HA 0.061 4.401 4.340 0.000 0.000 0.229 98 L C 1.710 178.481 176.870 -0.164 0.000 1.158 98 L CA 1.427 56.127 54.840 -0.233 0.000 0.842 98 L CB -0.679 41.212 42.059 -0.280 0.000 0.952 98 L HN 0.651 nan 8.230 nan 0.000 0.452 99 E N -1.174 118.958 120.200 -0.114 0.000 2.112 99 E HA -0.164 4.186 4.350 0.000 0.000 0.190 99 E C 2.131 178.702 176.600 -0.047 0.000 0.979 99 E CA 1.305 57.667 56.400 -0.064 0.000 0.814 99 E CB 0.109 29.777 29.700 -0.052 0.000 0.762 99 E HN 0.400 nan 8.360 nan 0.000 0.460 100 V N 0.819 120.698 119.914 -0.059 0.000 2.535 100 V HA -0.138 3.982 4.120 0.000 0.000 0.246 100 V C 2.130 178.203 176.094 -0.035 0.000 1.045 100 V CA 0.716 62.992 62.300 -0.039 0.000 1.058 100 V CB -0.350 31.450 31.823 -0.039 0.000 0.689 100 V HN 0.196 nan 8.190 nan 0.000 0.461 101 I N 0.728 121.264 120.570 -0.057 0.000 2.113 101 I HA -0.286 3.884 4.170 0.000 0.000 0.242 101 I C 2.554 178.648 176.117 -0.037 0.000 1.064 101 I CA 2.573 63.845 61.300 -0.047 0.000 1.320 101 I CB -1.339 36.592 38.000 -0.116 0.000 1.028 101 I HN 0.319 nan 8.210 nan 0.000 0.406 102 I N 0.390 120.926 120.570 -0.058 0.000 2.072 102 I HA -0.222 3.948 4.170 0.000 0.000 0.235 102 I C 1.311 177.425 176.117 -0.004 0.000 1.058 102 I CA 0.722 62.007 61.300 -0.027 0.000 1.320 102 I CB -0.506 37.482 38.000 -0.019 0.000 1.047 102 I HN 0.047 nan 8.210 nan 0.000 0.397 103 K N 2.104 122.505 120.400 0.001 0.000 2.405 103 K HA -0.149 4.171 4.320 0.000 0.000 0.273 103 K C -0.073 176.534 176.600 0.011 0.000 1.116 103 K CA 0.637 56.935 56.287 0.018 0.000 1.155 103 K CB -0.440 32.072 32.500 0.021 0.000 0.858 103 K HN 0.252 nan 8.250 nan 0.000 0.477 104 D N 1.766 122.175 120.400 0.015 0.000 3.009 104 D HA -0.287 4.353 4.640 0.000 0.000 0.223 104 D C -0.378 175.927 176.300 0.008 0.000 1.192 104 D CA 1.005 55.012 54.000 0.011 0.000 0.834 104 D CB -0.612 40.197 40.800 0.015 0.000 1.088 104 D HN 0.546 nan 8.370 nan 0.000 0.403 105 N N 0.217 118.920 118.700 0.006 0.000 3.103 105 N HA 0.079 4.819 4.740 0.000 0.000 0.305 105 N C 0.490 176.005 175.510 0.009 0.000 1.232 105 N CA 0.159 53.214 53.050 0.008 0.000 1.190 105 N CB 0.262 38.754 38.487 0.008 0.000 1.461 105 N HN 0.107 nan 8.380 nan 0.000 0.538 106 S N 0.916 116.620 115.700 0.007 0.000 2.400 106 S HA -0.167 4.303 4.470 0.000 0.000 0.232 106 S C 1.895 176.499 174.600 0.006 0.000 1.025 106 S CA 0.409 58.611 58.200 0.004 0.000 0.993 106 S CB 0.016 63.218 63.200 0.003 0.000 0.808 106 S HN 0.539 nan 8.310 nan 0.000 0.478 107 L N 2.094 123.323 121.223 0.009 0.000 2.021 107 L HA -0.062 4.278 4.340 0.000 0.000 0.215 107 L C 0.613 177.495 176.870 0.019 0.000 1.074 107 L CA 1.519 56.367 54.840 0.013 0.000 0.760 107 L CB -0.585 41.483 42.059 0.015 0.000 0.889 107 L HN 0.080 nan 8.230 nan 0.000 0.433 108 V N 1.318 121.247 119.914 0.024 0.000 2.686 108 V HA 0.128 4.248 4.120 0.000 0.000 0.295 108 V C 0.344 176.452 176.094 0.024 0.000 1.055 108 V CA -0.413 61.912 62.300 0.040 0.000 1.050 108 V CB 1.190 33.048 31.823 0.059 0.000 0.984 108 V HN 0.127 nan 8.190 nan 0.000 0.482 109 L N 4.338 125.571 121.223 0.016 0.000 2.341 109 L HA 0.574 4.914 4.340 0.000 0.000 0.278 109 L C -0.148 176.647 176.870 -0.125 0.000 1.005 109 L CA -0.350 54.465 54.840 -0.041 0.000 0.818 109 L CB 2.359 44.385 42.059 -0.056 0.000 1.259 109 L HN 0.797 nan 8.230 nan 0.000 0.418 110 T N -0.280 114.202 114.554 -0.120 0.000 2.809 110 T HA 0.518 4.868 4.350 0.000 0.000 0.296 110 T C -2.172 172.417 174.700 -0.185 0.000 1.015 110 T CA -1.223 60.776 62.100 -0.167 0.000 0.954 110 T CB 1.773 70.678 68.868 0.062 0.000 0.950 110 T HN 0.433 nan 8.240 nan 0.000 0.450 111 P HA 0.367 nan 4.420 nan 0.000 0.295 111 P C 0.534 177.815 177.300 -0.031 0.000 1.274 111 P CA -0.215 62.800 63.100 -0.142 0.000 0.943 111 P CB 0.966 32.558 31.700 -0.179 0.000 1.462 112 S N -2.145 113.576 115.700 0.035 0.000 4.644 112 S HA -0.057 4.413 4.470 0.000 0.000 0.044 112 S C 0.867 175.573 174.600 0.176 0.000 0.859 112 S CA -0.017 58.227 58.200 0.072 0.000 0.954 112 S CB -1.657 61.569 63.200 0.043 0.000 0.400 112 S HN 0.002 nan 8.310 nan 0.000 0.800 113 H N 1.840 120.897 119.070 -0.022 0.000 2.389 113 H HA 0.252 4.808 4.556 0.000 0.000 0.299 113 H C 2.028 177.342 175.328 -0.022 0.000 1.081 113 H CA 1.613 57.600 56.048 -0.101 0.000 1.345 113 H CB -0.527 29.248 29.762 0.023 0.000 1.393 113 H HN 0.476 nan 8.280 nan 0.000 0.520 114 I N 0.761 121.504 120.570 0.288 0.000 2.087 114 I HA -0.374 3.796 4.170 0.000 0.000 0.240 114 I C 2.568 178.850 176.117 0.274 0.000 1.054 114 I CA 1.694 63.177 61.300 0.305 0.000 1.311 114 I CB -0.279 37.834 38.000 0.188 0.000 1.024 114 I HN 0.166 nan 8.210 nan 0.000 0.402 115 K N 0.628 121.158 120.400 0.217 0.000 2.052 115 K HA -0.319 4.001 4.320 0.000 0.000 0.215 115 K C 2.128 178.864 176.600 0.226 0.000 1.053 115 K CA 2.106 58.507 56.287 0.190 0.000 0.934 115 K CB -0.291 32.130 32.500 -0.131 0.000 0.717 115 K HN 0.402 nan 8.250 nan 0.000 0.450 116 A N 0.014 122.863 122.820 0.048 0.000 1.883 116 A HA -0.196 4.124 4.320 0.000 0.000 0.217 116 A C 2.017 179.586 177.584 -0.024 0.000 1.186 116 A CA 1.663 53.657 52.037 -0.071 0.000 0.624 116 A CB -0.929 17.898 19.000 -0.289 0.000 0.822 116 A HN 0.506 nan 8.150 nan 0.000 0.444 117 Y N -1.263 119.092 120.300 0.091 0.000 2.220 117 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 117 Y C 2.735 178.681 175.900 0.077 0.000 1.129 117 Y CA 0.996 59.131 58.100 0.059 0.000 1.161 117 Y CB -0.181 38.309 38.460 0.050 0.000 0.997 117 Y HN 0.163 nan 8.280 nan 0.000 0.522 118 M N -0.418 119.373 119.600 0.319 0.000 2.175 118 M HA -0.206 4.274 4.480 0.000 0.000 0.264 118 M C 2.236 178.676 176.300 0.234 0.000 1.063 118 M CA 1.383 56.872 55.300 0.315 0.000 1.119 118 M CB -1.018 31.861 32.600 0.465 0.000 1.377 118 M HN 0.402 nan 8.290 nan 0.000 0.415 119 L N -0.142 121.208 121.223 0.211 0.000 1.994 119 L HA -0.240 4.101 4.340 0.000 0.000 0.208 119 L C 2.486 179.295 176.870 -0.102 0.000 1.071 119 L CA 1.311 56.068 54.840 -0.138 0.000 0.745 119 L CB -0.167 41.854 42.059 -0.064 0.000 0.892 119 L HN 0.280 nan 8.230 nan 0.000 0.431 120 M N -1.381 118.215 119.600 -0.007 0.000 2.099 120 M HA -0.180 4.300 4.480 0.000 0.000 0.262 120 M C 2.138 178.431 176.300 -0.011 0.000 1.067 120 M CA 2.069 57.369 55.300 -0.001 0.000 1.124 120 M CB -0.883 31.733 32.600 0.026 0.000 1.353 120 M HN 0.267 nan 8.290 nan 0.000 0.410 121 T N 1.978 116.535 114.554 0.005 0.000 2.544 121 T HA -0.214 4.136 4.350 0.000 0.000 0.264 121 T C 1.858 176.511 174.700 -0.078 0.000 1.096 121 T CA 1.718 63.800 62.100 -0.031 0.000 1.181 121 T CB -0.850 68.012 68.868 -0.010 0.000 0.864 121 T HN 0.291 nan 8.240 nan 0.000 0.415 122 L N 0.875 122.048 121.223 -0.085 0.000 2.081 122 L HA -0.238 4.102 4.340 0.000 0.000 0.212 122 L C 3.022 179.802 176.870 -0.149 0.000 1.080 122 L CA 1.581 56.345 54.840 -0.127 0.000 0.754 122 L CB -0.647 41.314 42.059 -0.164 0.000 0.893 122 L HN 0.364 nan 8.230 nan 0.000 0.433 123 Q N -0.665 119.053 119.800 -0.136 0.000 2.050 123 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 123 Q C 2.337 178.227 176.000 -0.184 0.000 0.980 123 Q CA 1.572 57.325 55.803 -0.084 0.000 0.840 123 Q CB -0.452 28.295 28.738 0.015 0.000 0.898 123 Q HN 0.624 nan 8.270 nan 0.000 0.424 124 G N 0.620 109.271 108.800 -0.249 0.000 2.408 124 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 124 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 124 G C 1.358 176.108 174.900 -0.250 0.000 1.150 124 G CA 0.210 45.044 45.100 -0.443 0.000 0.776 124 G HN 0.197 nan 8.290 nan 0.000 0.542 125 L N 0.040 121.126 121.223 -0.229 0.000 2.027 125 L HA -0.031 4.309 4.340 0.000 0.000 0.206 125 L C 2.785 179.368 176.870 -0.479 0.000 1.074 125 L CA 1.661 56.286 54.840 -0.358 0.000 0.745 125 L CB -0.364 41.500 42.059 -0.324 0.000 0.898 125 L HN 0.384 nan 8.230 nan 0.000 0.433 126 E N -0.665 119.380 120.200 -0.259 0.000 2.086 126 E HA -0.347 4.003 4.350 0.000 0.000 0.200 126 E C 2.075 178.656 176.600 -0.033 0.000 1.012 126 E CA 2.219 58.550 56.400 -0.116 0.000 0.812 126 E CB -0.339 29.332 29.700 -0.049 0.000 0.743 126 E HN 0.507 nan 8.360 nan 0.000 0.453 127 Y N 1.177 121.364 120.300 -0.188 0.000 2.049 127 Y HA -0.255 4.295 4.550 0.000 0.000 0.277 127 Y C 2.162 178.064 175.900 0.005 0.000 1.143 127 Y CA 1.976 60.022 58.100 -0.091 0.000 1.115 127 Y CB -0.598 37.652 38.460 -0.349 0.000 0.975 127 Y HN 0.015 nan 8.280 nan 0.000 0.487 128 L N -0.316 120.884 121.223 -0.037 0.000 2.021 128 L HA -0.375 3.965 4.340 0.000 0.000 0.215 128 L C 2.509 179.404 176.870 0.041 0.000 1.074 128 L CA 2.270 57.074 54.840 -0.060 0.000 0.760 128 L CB -1.012 41.056 42.059 0.015 0.000 0.889 128 L HN 0.482 nan 8.230 nan 0.000 0.433 129 H N -1.509 117.539 119.070 -0.037 0.000 2.423 129 H HA -0.202 4.354 4.556 0.000 0.000 0.297 129 H C 2.391 177.623 175.328 -0.160 0.000 1.075 129 H CA 0.745 56.744 56.048 -0.082 0.000 1.342 129 H CB 0.155 29.872 29.762 -0.074 0.000 1.395 129 H HN 0.323 nan 8.280 nan 0.000 0.530 130 Q N 0.230 120.034 119.800 0.007 0.000 2.112 130 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 130 Q C 1.076 176.969 176.000 -0.179 0.000 0.987 130 Q CA 1.274 57.013 55.803 -0.106 0.000 0.858 130 Q CB 0.108 28.832 28.738 -0.024 0.000 0.905 130 Q HN 0.639 nan 8.270 nan 0.000 0.420 131 H N -2.132 116.867 119.070 -0.118 0.000 2.567 131 H HA -0.022 4.534 4.556 0.000 0.000 0.294 131 H C -0.730 174.788 175.328 0.317 0.000 1.050 131 H CA 0.013 56.105 56.048 0.073 0.000 1.168 131 H CB -0.135 29.510 29.762 -0.195 0.000 1.422 131 H HN 0.345 nan 8.280 nan 0.000 0.562 132 W N 0.700 121.993 121.300 -0.011 0.000 6.486 132 W HA -0.198 4.462 4.660 0.000 0.000 0.411 132 W C -0.686 175.802 176.519 -0.052 0.000 1.595 132 W CA 0.126 57.449 57.345 -0.037 0.000 1.075 132 W CB -2.919 26.507 29.460 -0.056 0.000 2.798 132 W HN 0.154 nan 8.180 nan 0.000 1.534 133 I N 0.919 121.564 120.570 0.126 0.000 2.478 133 I HA 0.331 4.501 4.170 0.000 0.000 0.287 133 I C -0.213 175.940 176.117 0.060 0.000 1.042 133 I CA -1.258 60.027 61.300 -0.024 0.000 1.067 133 I CB 1.212 39.106 38.000 -0.176 0.000 1.233 133 I HN -0.250 nan 8.210 nan 0.000 0.431 134 L N 5.777 127.007 121.223 0.012 0.000 2.295 134 L HA 0.326 4.666 4.340 0.000 0.000 0.285 134 L C 0.317 177.259 176.870 0.119 0.000 1.035 134 L CA -0.405 54.520 54.840 0.143 0.000 0.806 134 L CB 0.651 42.803 42.059 0.155 0.000 1.214 134 L HN 0.450 nan 8.230 nan 0.000 0.426 135 H N 4.523 123.682 119.070 0.149 0.000 2.820 135 H HA 0.190 4.746 4.556 0.000 0.000 0.248 135 H C 0.308 175.757 175.328 0.201 0.000 1.714 135 H CA -0.190 55.973 56.048 0.191 0.000 1.334 135 H CB 0.136 30.009 29.762 0.185 0.000 1.693 135 H HN 0.508 nan 8.280 nan 0.000 0.548 136 R N 1.505 122.233 120.500 0.380 0.000 2.389 136 R HA -0.019 4.321 4.340 0.000 0.000 0.210 136 R C -0.345 176.179 176.300 0.373 0.000 1.157 136 R CA 0.371 56.658 56.100 0.312 0.000 1.169 136 R CB -0.020 30.403 30.300 0.204 0.000 1.004 136 R HN 0.242 nan 8.270 nan 0.000 0.482 137 D N 0.301 121.010 120.400 0.515 0.000 2.978 137 D HA 0.112 4.752 4.640 0.000 0.000 0.268 137 D C -1.467 174.889 176.300 0.094 0.000 1.252 137 D CA -0.428 53.785 54.000 0.354 0.000 0.771 137 D CB 0.325 41.344 40.800 0.365 0.000 1.361 137 D HN -0.111 nan 8.370 nan 0.000 0.558 138 L N 2.696 123.862 121.223 -0.094 0.000 2.275 138 L HA 0.605 4.945 4.340 0.000 0.000 0.288 138 L C -0.094 176.572 176.870 -0.340 0.000 1.046 138 L CA 0.047 54.688 54.840 -0.332 0.000 0.805 138 L CB 0.845 42.750 42.059 -0.256 0.000 1.193 138 L HN 0.362 nan 8.230 nan 0.000 0.426 139 K N 2.542 122.682 120.400 -0.432 0.000 2.625 139 K HA 0.453 4.773 4.320 0.000 0.000 0.284 139 K C -2.810 173.538 176.600 -0.421 0.000 0.984 139 K CA -1.434 54.424 56.287 -0.715 0.000 0.865 139 K CB 0.759 32.737 32.500 -0.871 0.000 1.468 139 K HN -0.017 nan 8.250 nan 0.000 0.407 140 P HA -0.282 nan 4.420 nan 0.000 0.217 140 P C 0.428 177.628 177.300 -0.167 0.000 1.158 140 P CA 1.858 64.849 63.100 -0.181 0.000 0.887 140 P CB -0.127 31.530 31.700 -0.072 0.000 0.792 141 N N -1.518 117.088 118.700 -0.156 0.000 2.453 141 N HA -0.098 4.642 4.740 0.000 0.000 0.183 141 N C 0.879 176.300 175.510 -0.148 0.000 1.041 141 N CA 0.882 53.850 53.050 -0.137 0.000 0.900 141 N CB -0.994 37.422 38.487 -0.119 0.000 0.961 141 N HN 0.197 nan 8.380 nan 0.000 0.443 142 N N 0.530 119.130 118.700 -0.168 0.000 2.398 142 N HA 0.145 4.885 4.740 0.000 0.000 0.188 142 N C -0.157 175.263 175.510 -0.148 0.000 1.122 142 N CA 0.113 53.074 53.050 -0.149 0.000 0.866 142 N CB 0.373 38.782 38.487 -0.130 0.000 0.970 142 N HN 0.319 nan 8.380 nan 0.000 0.462 143 L N 1.869 123.000 121.223 -0.154 0.000 2.314 143 L HA 0.373 4.713 4.340 0.000 0.000 0.275 143 L C -0.573 176.230 176.870 -0.113 0.000 1.068 143 L CA -0.486 54.278 54.840 -0.126 0.000 0.894 143 L CB 0.167 42.150 42.059 -0.127 0.000 1.275 143 L HN -0.198 nan 8.230 nan 0.000 0.432 144 L N 3.920 125.079 121.223 -0.107 0.000 2.325 144 L HA 0.580 4.920 4.340 0.000 0.000 0.279 144 L C -0.187 176.639 176.870 -0.073 0.000 1.054 144 L CA -0.339 54.433 54.840 -0.113 0.000 0.804 144 L CB 1.102 43.071 42.059 -0.151 0.000 1.200 144 L HN 0.348 nan 8.230 nan 0.000 0.436 145 L N 1.281 122.467 121.223 -0.061 0.000 2.319 145 L HA 0.660 5.000 4.340 0.000 0.000 0.267 145 L C -0.625 176.219 176.870 -0.044 0.000 1.011 145 L CA -0.766 54.062 54.840 -0.019 0.000 0.818 145 L CB 1.744 43.828 42.059 0.042 0.000 1.316 145 L HN 0.663 nan 8.230 nan 0.000 0.432 146 D N -1.176 119.215 120.400 -0.016 0.000 2.621 146 D HA 0.196 4.836 4.640 0.000 0.000 0.255 146 D C 0.735 177.052 176.300 0.029 0.000 1.122 146 D CA -0.663 53.338 54.000 0.002 0.000 1.096 146 D CB 0.599 41.410 40.800 0.018 0.000 1.282 146 D HN 0.582 nan 8.370 nan 0.000 0.619 147 E N 0.122 120.357 120.200 0.060 0.000 2.136 147 E HA -0.325 4.025 4.350 0.000 0.000 0.208 147 E C 0.880 177.494 176.600 0.023 0.000 1.035 147 E CA 2.285 58.715 56.400 0.051 0.000 0.838 147 E CB -0.447 29.288 29.700 0.060 0.000 0.748 147 E HN 0.481 nan 8.360 nan 0.000 0.459 148 N N 0.065 118.773 118.700 0.013 0.000 2.521 148 N HA 0.041 4.781 4.740 0.000 0.000 0.188 148 N C 0.688 176.188 175.510 -0.017 0.000 1.146 148 N CA 0.913 53.959 53.050 -0.006 0.000 0.893 148 N CB 0.039 38.519 38.487 -0.012 0.000 0.975 148 N HN 0.358 nan 8.380 nan 0.000 0.451 149 G N 0.812 109.609 108.800 -0.004 0.000 2.371 149 G HA2 -0.248 3.712 3.960 0.000 0.000 0.299 149 G HA3 -0.248 3.712 3.960 0.000 0.000 0.299 149 G C -0.292 174.599 174.900 -0.016 0.000 1.014 149 G CA 0.141 45.240 45.100 -0.002 0.000 1.097 149 G HN 0.221 nan 8.290 nan 0.000 0.512 150 V N 0.949 120.859 119.914 -0.006 0.000 2.383 150 V HA 0.553 4.673 4.120 0.000 0.000 0.275 150 V C 0.739 176.839 176.094 0.009 0.000 1.036 150 V CA -0.894 61.401 62.300 -0.009 0.000 0.889 150 V CB 1.702 33.515 31.823 -0.017 0.000 0.985 150 V HN 0.521 nan 8.190 nan 0.000 0.459 151 L N 6.243 127.483 121.223 0.028 0.000 2.281 151 L HA 0.436 4.776 4.340 0.000 0.000 0.285 151 L C 0.063 176.936 176.870 0.006 0.000 1.074 151 L CA 0.340 55.205 54.840 0.040 0.000 0.817 151 L CB 0.273 42.391 42.059 0.097 0.000 1.168 151 L HN 0.596 nan 8.230 nan 0.000 0.434 152 K N 6.240 126.626 120.400 -0.023 0.000 2.292 152 K HA 0.466 4.786 4.320 0.000 0.000 0.257 152 K C -1.166 175.398 176.600 -0.060 0.000 0.940 152 K CA -0.719 55.544 56.287 -0.040 0.000 0.811 152 K CB 1.789 34.254 32.500 -0.057 0.000 1.120 152 K HN 0.544 nan 8.250 nan 0.000 0.428 153 L N 2.736 123.935 121.223 -0.040 0.000 2.360 153 L HA 0.262 4.603 4.340 0.000 0.000 0.276 153 L C 0.709 177.569 176.870 -0.017 0.000 1.121 153 L CA -0.458 54.372 54.840 -0.017 0.000 0.845 153 L CB 0.648 42.739 42.059 0.054 0.000 1.143 153 L HN 0.690 nan 8.230 nan 0.000 0.452 154 A N 3.011 125.817 122.820 -0.024 0.000 2.386 154 A HA 0.136 4.456 4.320 0.000 0.000 0.246 154 A C 0.082 177.554 177.584 -0.187 0.000 1.089 154 A CA -0.667 51.274 52.037 -0.160 0.000 0.790 154 A CB 0.104 19.003 19.000 -0.168 0.000 1.042 154 A HN 0.843 nan 8.150 nan 0.000 0.497 155 D N 1.148 121.255 120.400 -0.488 0.000 2.479 155 D HA 0.012 4.652 4.640 0.000 0.000 0.257 155 D C -0.371 175.570 176.300 -0.599 0.000 1.230 155 D CA 0.053 53.660 54.000 -0.655 0.000 0.912 155 D CB -0.229 40.211 40.800 -0.599 0.000 1.130 155 D HN 0.365 nan 8.370 nan 0.000 0.515 156 F N 1.080 120.763 119.950 -0.444 0.000 2.563 156 F HA 0.283 4.810 4.527 0.000 0.000 0.323 156 F C 1.696 177.348 175.800 -0.248 0.000 1.297 156 F CA -0.546 57.011 58.000 -0.738 0.000 1.026 156 F CB -1.210 37.398 39.000 -0.652 0.000 1.410 156 F HN 0.579 nan 8.300 nan 0.000 0.656 157 G N 4.032 112.790 108.800 -0.069 0.000 2.868 157 G HA2 -0.484 3.476 3.960 0.000 0.000 0.368 157 G HA3 -0.484 3.476 3.960 0.000 0.000 0.368 157 G C 1.393 176.313 174.900 0.034 0.000 1.209 157 G CA 1.748 46.792 45.100 -0.093 0.000 1.065 157 G HN 1.024 nan 8.290 nan 0.000 0.679 158 L N -1.071 120.349 121.223 0.328 0.000 2.197 158 L HA 0.264 4.604 4.340 0.000 0.000 0.215 158 L C 2.525 179.494 176.870 0.165 0.000 1.095 158 L CA 2.383 57.394 54.840 0.284 0.000 0.764 158 L CB -0.781 41.448 42.059 0.283 0.000 0.897 158 L HN 0.779 nan 8.230 nan 0.000 0.436 159 A N -0.496 122.425 122.820 0.168 0.000 2.233 159 A HA 0.211 4.531 4.320 0.000 0.000 0.230 159 A C 1.183 178.765 177.584 -0.002 0.000 1.347 159 A CA 0.986 53.060 52.037 0.061 0.000 1.087 159 A CB -0.581 18.358 19.000 -0.102 0.000 0.871 159 A HN 0.745 nan 8.150 nan 0.000 0.519 160 K N -2.611 117.798 120.400 0.015 0.000 2.914 160 K HA -0.061 4.259 4.320 0.000 0.000 0.306 160 K C 1.752 178.344 176.600 -0.013 0.000 2.946 160 K CA 0.682 56.978 56.287 0.014 0.000 1.551 160 K CB -0.942 31.570 32.500 0.021 0.000 3.258 160 K HN 0.236 nan 8.250 nan 0.000 0.397 161 S N 0.914 116.574 115.700 -0.067 0.000 2.361 161 S HA -0.082 4.388 4.470 0.000 0.000 0.214 161 S C 1.908 176.246 174.600 -0.437 0.000 1.034 161 S CA 1.536 59.655 58.200 -0.135 0.000 1.025 161 S CB -1.165 61.990 63.200 -0.076 0.000 0.996 161 S HN 0.375 nan 8.310 nan 0.000 0.422 162 F N 2.718 122.364 119.950 -0.508 0.000 2.039 162 F HA -0.097 4.430 4.527 0.000 0.000 0.296 162 F C 2.359 177.967 175.800 -0.321 0.000 1.119 162 F CA 0.966 58.645 58.000 -0.536 0.000 1.211 162 F CB -0.869 37.985 39.000 -0.244 0.000 0.956 162 F HN 0.484 nan 8.300 nan 0.000 0.496 163 G N -0.250 108.575 108.800 0.042 0.000 3.741 163 G HA2 0.404 4.364 3.960 0.000 0.000 0.263 163 G HA3 0.404 4.364 3.960 0.000 0.000 0.263 163 G C -0.796 174.112 174.900 0.012 0.000 1.175 163 G CA 0.111 45.229 45.100 0.030 0.000 1.642 163 G HN 0.170 nan 8.290 nan 0.000 0.644 164 S N -0.682 115.014 115.700 -0.007 0.000 2.614 164 S HA 0.417 4.887 4.470 0.000 0.000 0.280 164 S C -2.750 171.869 174.600 0.031 0.000 1.111 164 S CA -0.742 57.467 58.200 0.014 0.000 0.847 164 S CB 1.501 64.713 63.200 0.019 0.000 1.079 164 S HN 0.099 nan 8.310 nan 0.000 0.452 165 P HA -0.018 nan 4.420 nan 0.000 0.272 165 P C 0.138 177.505 177.300 0.112 0.000 1.210 165 P CA 0.397 63.536 63.100 0.066 0.000 0.789 165 P CB 0.134 31.865 31.700 0.053 0.000 0.849 166 N N -0.013 118.763 118.700 0.125 0.000 4.078 166 N HA -0.267 4.473 4.740 0.000 0.000 0.323 166 N C 0.033 175.688 175.510 0.242 0.000 1.567 166 N CA 0.811 53.957 53.050 0.160 0.000 3.207 166 N CB 0.041 38.597 38.487 0.114 0.000 0.243 166 N HN 0.418 nan 8.380 nan 0.000 0.944 167 R N 1.824 122.458 120.500 0.225 0.000 2.870 167 R HA 0.306 4.646 4.340 0.000 0.000 0.254 167 R C -0.091 176.249 176.300 0.067 0.000 1.392 167 R CA -0.315 55.874 56.100 0.148 0.000 1.322 167 R CB -0.135 30.192 30.300 0.045 0.000 1.205 167 R HN 0.551 nan 8.270 nan 0.000 0.597 168 A N 3.158 126.031 122.820 0.089 0.000 2.587 168 A HA -0.138 4.182 4.320 0.000 0.000 0.235 168 A C -0.086 177.543 177.584 0.075 0.000 1.044 168 A CA 0.041 52.136 52.037 0.096 0.000 0.754 168 A CB -0.063 18.998 19.000 0.102 0.000 0.968 168 A HN 0.745 nan 8.150 nan 0.000 0.509 172 Q N 1.007 120.716 119.800 -0.152 0.000 3.011 172 Q HA 0.197 4.537 4.340 0.000 0.000 0.299 172 Q C -0.779 175.151 176.000 -0.116 0.000 0.891 172 Q CA -0.369 55.375 55.803 -0.099 0.000 0.792 172 Q CB 1.809 30.521 28.738 -0.043 0.000 1.601 172 Q HN 0.317 nan 8.270 nan 0.000 0.462 173 V N -0.104 119.760 119.914 -0.084 0.000 2.872 173 V HA 0.381 4.501 4.120 0.000 0.000 0.307 173 V C 0.696 176.688 176.094 -0.170 0.000 1.072 173 V CA -0.319 61.921 62.300 -0.100 0.000 1.148 173 V CB -0.126 31.672 31.823 -0.042 0.000 0.954 173 V HN 0.490 nan 8.190 nan 0.000 0.490 174 V N 1.296 121.089 119.914 -0.202 0.000 3.096 174 V HA 0.915 5.035 4.120 0.000 0.000 0.319 174 V C 0.092 175.940 176.094 -0.410 0.000 1.082 174 V CA -0.355 61.801 62.300 -0.238 0.000 1.022 174 V CB 1.664 33.389 31.823 -0.163 0.000 1.103 174 V HN 1.051 nan 8.190 nan 0.000 0.455 175 T N 1.778 116.127 114.554 -0.342 0.000 3.143 175 T HA 0.463 4.813 4.350 0.000 0.000 0.312 175 T C 0.164 174.779 174.700 -0.141 0.000 0.986 175 T CA -0.409 61.402 62.100 -0.482 0.000 1.024 175 T CB 1.179 69.766 68.868 -0.469 0.000 1.030 175 T HN 1.022 nan 8.240 nan 0.000 0.448 176 R N 0.796 121.175 120.500 -0.201 0.000 2.508 176 R HA 0.147 4.487 4.340 0.000 0.000 0.300 176 R C 0.159 176.526 176.300 0.112 0.000 0.970 176 R CA -0.459 55.655 56.100 0.024 0.000 1.102 176 R CB 0.132 30.443 30.300 0.019 0.000 1.246 176 R HN 0.465 nan 8.270 nan 0.000 0.539 177 W N 0.330 121.575 121.300 -0.091 0.000 2.961 177 W HA 0.060 4.720 4.660 0.000 0.000 0.240 177 W C -0.009 176.176 176.519 -0.558 0.000 1.305 177 W CA 0.111 57.215 57.345 -0.402 0.000 1.465 177 W CB -0.448 28.642 29.460 -0.616 0.000 1.135 177 W HN 0.234 nan 8.180 nan 0.000 0.688 178 Y N -0.787 119.713 120.300 0.334 0.000 2.500 178 Y HA 0.281 4.831 4.550 0.000 0.000 0.246 178 Y C 1.244 177.344 175.900 0.335 0.000 1.146 178 Y CA -0.888 57.426 58.100 0.357 0.000 1.230 178 Y CB -0.249 38.352 38.460 0.236 0.000 1.214 178 Y HN -0.427 nan 8.280 nan 0.000 0.526 179 R N 2.140 122.801 120.500 0.267 0.000 2.458 179 R HA 0.282 4.622 4.340 0.000 0.000 0.303 179 R C 0.453 176.609 176.300 -0.240 0.000 1.013 179 R CA 0.094 56.223 56.100 0.047 0.000 1.026 179 R CB 0.379 30.674 30.300 -0.009 0.000 0.948 179 R HN 0.242 nan 8.270 nan 0.000 0.417 180 A N 6.440 128.973 122.820 -0.478 0.000 2.448 180 A HA 0.160 4.480 4.320 0.000 0.000 0.239 180 A C -1.054 176.075 177.584 -0.759 0.000 1.080 180 A CA -0.999 50.328 52.037 -1.183 0.000 0.779 180 A CB 0.021 18.670 19.000 -0.586 0.000 1.026 180 A HN 0.485 nan 8.150 nan 0.000 0.499 181 P HA -0.156 nan 4.420 nan 0.000 0.221 181 P C 0.657 178.048 177.300 0.153 0.000 1.150 181 P CA 1.495 64.412 63.100 -0.305 0.000 0.800 181 P CB 0.040 31.707 31.700 -0.055 0.000 0.787 182 E N 0.751 121.047 120.200 0.160 0.000 2.058 182 E HA -0.136 4.214 4.350 0.000 0.000 0.194 182 E C 2.190 178.937 176.600 0.245 0.000 0.997 182 E CA 1.050 57.711 56.400 0.434 0.000 0.801 182 E CB -0.940 28.933 29.700 0.287 0.000 0.746 182 E HN 0.273 nan 8.360 nan 0.000 0.450 183 L N 0.232 121.476 121.223 0.034 0.000 2.240 183 L HA -0.064 4.276 4.340 0.000 0.000 0.211 183 L C 2.087 178.956 176.870 -0.002 0.000 1.106 183 L CA 0.099 54.926 54.840 -0.023 0.000 0.793 183 L CB -0.192 41.775 42.059 -0.153 0.000 0.927 183 L HN 0.123 nan 8.230 nan 0.000 0.446 184 L N -0.906 120.283 121.223 -0.056 0.000 2.240 184 L HA -0.034 4.306 4.340 0.000 0.000 0.211 184 L C 1.880 178.738 176.870 -0.021 0.000 1.106 184 L CA 1.578 56.352 54.840 -0.111 0.000 0.793 184 L CB -0.666 41.224 42.059 -0.283 0.000 0.927 184 L HN 0.134 nan 8.230 nan 0.000 0.446 185 F N -0.496 119.541 119.950 0.144 0.000 2.692 185 F HA 0.237 4.764 4.527 0.000 0.000 0.303 185 F C 1.447 177.323 175.800 0.127 0.000 1.114 185 F CA 0.105 58.211 58.000 0.177 0.000 1.361 185 F CB 0.046 39.190 39.000 0.241 0.000 1.063 185 F HN 0.246 nan 8.300 nan 0.000 0.550 186 G N 1.681 110.633 108.800 0.254 0.000 2.298 186 G HA2 -0.184 3.776 3.960 0.000 0.000 0.287 186 G HA3 -0.184 3.776 3.960 0.000 0.000 0.287 186 G C 0.164 175.165 174.900 0.168 0.000 1.075 186 G CA -0.096 45.105 45.100 0.168 0.000 0.960 186 G HN 0.600 nan 8.290 nan 0.000 0.502 187 A N 0.044 122.980 122.820 0.193 0.000 2.511 187 A HA 0.597 4.917 4.320 0.000 0.000 0.242 187 A C 1.311 179.025 177.584 0.217 0.000 1.069 187 A CA 0.127 52.286 52.037 0.203 0.000 0.763 187 A CB 0.279 19.433 19.000 0.257 0.000 1.001 187 A HN 0.452 nan 8.150 nan 0.000 0.498 188 R N 1.312 121.921 120.500 0.182 0.000 2.466 188 R HA 0.178 4.518 4.340 0.000 0.000 0.279 188 R C -0.347 176.041 176.300 0.147 0.000 0.976 188 R CA 0.326 56.531 56.100 0.176 0.000 1.081 188 R CB -0.697 29.662 30.300 0.098 0.000 1.215 188 R HN 0.890 nan 8.270 nan 0.000 0.546 189 M N -0.871 118.842 119.600 0.189 0.000 2.265 189 M HA 0.448 4.928 4.480 0.000 0.000 0.262 189 M C -1.754 174.605 176.300 0.099 0.000 1.026 189 M CA -1.092 54.208 55.300 -0.000 0.000 0.987 189 M CB 1.947 34.549 32.600 0.002 0.000 1.937 189 M HN 0.008 nan 8.290 nan 0.000 0.481 190 Y N 0.598 120.922 120.300 0.040 0.000 2.725 190 Y HA 1.030 5.580 4.550 0.000 0.000 0.333 190 Y C -0.510 175.398 175.900 0.013 0.000 1.242 190 Y CA -0.500 57.625 58.100 0.041 0.000 1.059 190 Y CB 0.853 39.341 38.460 0.047 0.000 1.306 190 Y HN 0.975 nan 8.280 nan 0.000 0.454 191 G N -0.457 108.451 108.800 0.182 0.000 2.731 191 G HA2 0.434 4.394 3.960 0.000 0.000 0.309 191 G HA3 0.434 4.394 3.960 0.000 0.000 0.309 191 G C 0.124 175.040 174.900 0.027 0.000 1.273 191 G CA -0.305 44.822 45.100 0.045 0.000 0.798 191 G HN 1.200 nan 8.290 nan 0.000 0.509 192 V N 0.574 120.382 119.914 -0.177 0.000 2.406 192 V HA -0.379 3.741 4.120 0.000 0.000 0.243 192 V C 3.019 179.083 176.094 -0.051 0.000 1.103 192 V CA 3.273 65.382 62.300 -0.318 0.000 1.094 192 V CB -1.725 29.912 31.823 -0.310 0.000 0.922 192 V HN 1.363 nan 8.190 nan 0.000 0.467 193 G N -0.646 108.167 108.800 0.021 0.000 2.469 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 193 G C 1.508 176.486 174.900 0.131 0.000 1.136 193 G CA 1.300 46.447 45.100 0.078 0.000 0.759 193 G HN 0.479 nan 8.290 nan 0.000 0.562 194 V N 1.507 121.491 119.914 0.118 0.000 2.233 194 V HA -0.273 3.847 4.120 0.000 0.000 0.252 194 V C 2.673 178.873 176.094 0.176 0.000 1.063 194 V CA 2.534 64.899 62.300 0.108 0.000 1.032 194 V CB -0.517 31.346 31.823 0.067 0.000 0.645 194 V HN 0.323 nan 8.190 nan 0.000 0.446 195 D N -0.810 119.703 120.400 0.189 0.000 2.104 195 D HA -0.169 4.471 4.640 0.000 0.000 0.194 195 D C 2.184 178.586 176.300 0.171 0.000 0.994 195 D CA 1.288 55.414 54.000 0.211 0.000 0.830 195 D CB -0.340 40.667 40.800 0.344 0.000 0.959 195 D HN 0.229 nan 8.370 nan 0.000 0.452 196 M N -0.459 119.241 119.600 0.167 0.000 2.108 196 M HA -0.162 4.318 4.480 0.000 0.000 0.261 196 M C 2.161 178.465 176.300 0.008 0.000 1.066 196 M CA 0.995 56.341 55.300 0.077 0.000 1.107 196 M CB -1.319 31.319 32.600 0.063 0.000 1.356 196 M HN 0.356 nan 8.290 nan 0.000 0.406 197 W N 1.235 122.479 121.300 -0.093 0.000 2.355 197 W HA -0.184 4.476 4.660 0.000 0.000 0.309 197 W C 2.262 178.741 176.519 -0.065 0.000 1.206 197 W CA 2.351 59.613 57.345 -0.139 0.000 1.284 197 W CB -0.519 28.931 29.460 -0.017 0.000 1.145 197 W HN 0.278 nan 8.180 nan 0.000 0.502 198 A N 0.830 123.847 122.820 0.327 0.000 1.873 198 A HA -0.250 4.070 4.320 0.000 0.000 0.218 198 A C 2.177 179.831 177.584 0.117 0.000 1.193 198 A CA 3.007 55.232 52.037 0.313 0.000 0.629 198 A CB -1.283 17.860 19.000 0.238 0.000 0.826 198 A HN 0.153 nan 8.150 nan 0.000 0.447 199 V N 0.124 120.031 119.914 -0.012 0.000 2.278 199 V HA -0.297 3.823 4.120 0.000 0.000 0.251 199 V C 2.821 178.793 176.094 -0.204 0.000 1.062 199 V CA 2.171 64.416 62.300 -0.091 0.000 1.038 199 V CB -1.872 29.895 31.823 -0.095 0.000 0.646 199 V HN 0.668 nan 8.190 nan 0.000 0.447 200 G N -0.486 108.039 108.800 -0.458 0.000 2.631 200 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 200 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 200 G C 1.698 176.425 174.900 -0.289 0.000 1.214 200 G CA 1.707 46.247 45.100 -0.934 0.000 0.785 200 G HN 0.580 nan 8.290 nan 0.000 0.596 201 C N 0.245 119.595 119.300 0.083 0.000 2.422 201 C HA 0.083 4.543 4.460 0.000 0.000 0.279 201 C C 2.855 178.012 174.990 0.277 0.000 1.305 201 C CA 0.450 59.706 59.018 0.397 0.000 1.757 201 C CB -1.151 26.862 27.740 0.456 0.000 1.962 201 C HN 0.464 nan 8.230 nan 0.000 0.499 202 I N 0.374 121.055 120.570 0.185 0.000 2.202 202 I HA -0.168 4.002 4.170 0.000 0.000 0.242 202 I C 2.531 178.641 176.117 -0.011 0.000 1.091 202 I CA 1.062 62.424 61.300 0.103 0.000 1.368 202 I CB -0.510 37.494 38.000 0.006 0.000 1.058 202 I HN 0.218 nan 8.210 nan 0.000 0.410 203 L N 1.318 122.482 121.223 -0.098 0.000 2.042 203 L HA -0.198 4.142 4.340 0.000 0.000 0.210 203 L C 2.536 179.235 176.870 -0.286 0.000 1.076 203 L CA 2.186 56.907 54.840 -0.198 0.000 0.749 203 L CB -1.065 40.817 42.059 -0.296 0.000 0.893 203 L HN 0.225 nan 8.230 nan 0.000 0.432 204 A N -0.844 121.795 122.820 -0.302 0.000 1.865 204 A HA -0.267 4.053 4.320 0.000 0.000 0.217 204 A C 2.255 179.751 177.584 -0.148 0.000 1.191 204 A CA 1.926 53.712 52.037 -0.418 0.000 0.623 204 A CB -0.818 17.752 19.000 -0.717 0.000 0.826 204 A HN 0.594 nan 8.150 nan 0.000 0.444 205 E N -0.929 119.272 120.200 0.001 0.000 2.160 205 E HA -0.182 4.168 4.350 0.000 0.000 0.195 205 E C 1.804 178.410 176.600 0.010 0.000 0.991 205 E CA 0.888 57.326 56.400 0.064 0.000 0.810 205 E CB -0.151 29.641 29.700 0.153 0.000 0.742 205 E HN 0.396 nan 8.360 nan 0.000 0.466 206 L N 0.315 121.518 121.223 -0.033 0.000 2.027 206 L HA -0.166 4.174 4.340 0.000 0.000 0.206 206 L C 2.166 179.014 176.870 -0.036 0.000 1.074 206 L CA 1.225 56.041 54.840 -0.039 0.000 0.745 206 L CB -0.862 41.174 42.059 -0.038 0.000 0.898 206 L HN 0.203 nan 8.230 nan 0.000 0.433 207 L N -1.049 120.128 121.223 -0.077 0.000 2.056 207 L HA -0.142 4.198 4.340 0.000 0.000 0.207 207 L C 2.313 179.198 176.870 0.024 0.000 1.078 207 L CA 1.606 56.422 54.840 -0.041 0.000 0.749 207 L CB -0.994 41.006 42.059 -0.097 0.000 0.901 207 L HN 0.221 nan 8.230 nan 0.000 0.433 208 L N -1.429 119.815 121.223 0.035 0.000 2.477 208 L HA 0.071 4.411 4.340 0.000 0.000 0.220 208 L C 0.817 177.696 176.870 0.014 0.000 1.106 208 L CA -0.148 54.712 54.840 0.035 0.000 0.851 208 L CB 0.015 42.105 42.059 0.051 0.000 0.994 208 L HN 0.234 nan 8.230 nan 0.000 0.462 209 R N -0.281 120.227 120.500 0.013 0.000 3.946 209 R HA -0.151 4.189 4.340 0.000 0.000 0.329 209 R C -0.367 175.943 176.300 0.015 0.000 1.209 209 R CA 1.005 57.111 56.100 0.010 0.000 0.909 209 R CB -2.823 27.478 30.300 0.001 0.000 1.355 209 R HN 0.386 nan 8.270 nan 0.000 0.539 210 V N -3.857 116.071 119.914 0.023 0.000 2.760 210 V HA 0.609 4.729 4.120 0.000 0.000 0.309 210 V C -2.427 173.683 176.094 0.027 0.000 1.077 210 V CA -2.770 59.536 62.300 0.010 0.000 0.910 210 V CB 2.678 34.487 31.823 -0.024 0.000 1.008 210 V HN -0.227 nan 8.190 nan 0.000 0.424 211 P HA -0.063 nan 4.420 nan 0.000 0.259 211 P C 0.313 177.558 177.300 -0.091 0.000 1.155 211 P CA 0.706 63.773 63.100 -0.054 0.000 0.759 211 P CB 0.225 31.695 31.700 -0.383 0.000 0.753 212 F N 4.121 123.961 119.950 -0.183 0.000 2.149 212 F HA 0.069 4.596 4.527 0.000 0.000 0.294 212 F C 0.920 176.550 175.800 -0.283 0.000 1.095 212 F CA 0.675 58.570 58.000 -0.175 0.000 1.276 212 F CB 0.400 39.359 39.000 -0.067 0.000 1.023 212 F HN 0.099 nan 8.300 nan 0.000 0.480 213 L N 2.392 123.355 121.223 -0.434 0.000 2.637 213 L HA 0.305 4.645 4.340 0.000 0.000 0.241 213 L C -2.587 173.905 176.870 -0.630 0.000 1.398 213 L CA -1.623 52.869 54.840 -0.580 0.000 0.895 213 L CB 0.807 42.558 42.059 -0.514 0.000 1.183 213 L HN -0.104 nan 8.230 nan 0.000 0.497 214 P HA 0.150 nan 4.420 nan 0.000 0.225 214 P C 0.473 177.314 177.300 -0.765 0.000 1.830 214 P CA 0.067 62.209 63.100 -1.596 0.000 1.051 214 P CB 0.633 31.559 31.700 -1.291 0.000 1.929 215 G N 1.483 110.091 108.800 -0.320 0.000 2.395 215 G HA2 0.259 4.219 3.960 0.000 0.000 0.283 215 G HA3 0.259 4.219 3.960 0.000 0.000 0.283 215 G C 0.286 175.323 174.900 0.229 0.000 1.178 215 G CA -0.596 44.498 45.100 -0.010 0.000 0.837 215 G HN 0.227 nan 8.290 nan 0.000 0.518 216 D N -0.639 119.837 120.400 0.127 0.000 2.348 216 D HA 0.110 4.750 4.640 0.000 0.000 0.211 216 D C 1.311 177.670 176.300 0.099 0.000 0.998 216 D CA 0.558 54.642 54.000 0.142 0.000 0.873 216 D CB 0.417 41.271 40.800 0.090 0.000 0.925 216 D HN 0.441 nan 8.370 nan 0.000 0.524 217 S N -1.145 114.602 115.700 0.078 0.000 2.697 217 S HA 0.322 4.792 4.470 0.000 0.000 0.289 217 S C -0.054 174.575 174.600 0.049 0.000 1.149 217 S CA -0.787 57.449 58.200 0.060 0.000 0.850 217 S CB 1.826 65.056 63.200 0.050 0.000 1.151 217 S HN -0.246 nan 8.310 nan 0.000 0.491 218 D N 0.391 120.813 120.400 0.038 0.000 2.117 218 D HA -0.019 4.621 4.640 0.000 0.000 0.197 218 D C 1.725 178.031 176.300 0.011 0.000 0.987 218 D CA 1.003 55.011 54.000 0.013 0.000 0.829 218 D CB -0.337 40.473 40.800 0.016 0.000 0.961 218 D HN 0.339 nan 8.370 nan 0.000 0.460 219 L N 0.708 121.969 121.223 0.063 0.000 2.093 219 L HA -0.129 4.211 4.340 0.000 0.000 0.208 219 L C 1.754 178.706 176.870 0.138 0.000 1.085 219 L CA 1.568 56.493 54.840 0.142 0.000 0.755 219 L CB -0.534 41.600 42.059 0.125 0.000 0.904 219 L HN -0.052 nan 8.230 nan 0.000 0.435 220 D N -1.820 118.621 120.400 0.068 0.000 2.178 220 D HA -0.237 4.403 4.640 0.000 0.000 0.202 220 D C 2.136 178.409 176.300 -0.045 0.000 0.974 220 D CA 0.730 54.749 54.000 0.032 0.000 0.841 220 D CB 0.150 40.963 40.800 0.022 0.000 0.953 220 D HN 0.225 nan 8.370 nan 0.000 0.478 221 Q N -0.090 119.678 119.800 -0.055 0.000 2.084 221 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 221 Q C 2.063 177.889 176.000 -0.290 0.000 0.978 221 Q CA 1.311 57.039 55.803 -0.126 0.000 0.844 221 Q CB -0.314 28.382 28.738 -0.070 0.000 0.898 221 Q HN 0.419 nan 8.270 nan 0.000 0.426 222 L N -0.579 120.420 121.223 -0.373 0.000 2.109 222 L HA -0.114 4.226 4.340 0.000 0.000 0.207 222 L C 2.539 178.822 176.870 -0.978 0.000 1.086 222 L CA 1.619 55.949 54.840 -0.850 0.000 0.760 222 L CB -0.680 40.869 42.059 -0.849 0.000 0.910 222 L HN 0.384 nan 8.230 nan 0.000 0.437 223 T N -1.140 113.173 114.554 -0.402 0.000 2.812 223 T HA -0.134 4.216 4.350 0.000 0.000 0.264 223 T C 2.085 176.614 174.700 -0.285 0.000 1.042 223 T CA 0.700 62.713 62.100 -0.145 0.000 1.140 223 T CB -0.039 68.997 68.868 0.279 0.000 0.870 223 T HN 0.183 nan 8.240 nan 0.000 0.445 224 R N 0.351 120.678 120.500 -0.289 0.000 2.127 224 R HA 0.003 4.343 4.340 0.000 0.000 0.238 224 R C 2.422 178.482 176.300 -0.400 0.000 1.134 224 R CA 1.451 57.340 56.100 -0.351 0.000 0.975 224 R CB -0.736 29.357 30.300 -0.346 0.000 0.865 224 R HN 0.487 nan 8.270 nan 0.000 0.447 225 I N -0.311 120.002 120.570 -0.427 0.000 2.233 225 I HA -0.210 3.960 4.170 0.000 0.000 0.243 225 I C 1.843 177.871 176.117 -0.147 0.000 1.093 225 I CA 1.353 62.454 61.300 -0.332 0.000 1.380 225 I CB -0.157 37.642 38.000 -0.333 0.000 1.067 225 I HN 0.016 nan 8.210 nan 0.000 0.413 226 F N 0.711 120.624 119.950 -0.062 0.000 2.558 226 F HA -0.094 4.433 4.527 0.000 0.000 0.298 226 F C 2.378 178.179 175.800 0.001 0.000 1.119 226 F CA 0.399 58.453 58.000 0.090 0.000 1.451 226 F CB -0.106 38.971 39.000 0.128 0.000 1.091 226 F HN 0.210 nan 8.300 nan 0.000 0.563 227 E N -0.492 119.563 120.200 -0.242 0.000 2.452 227 E HA -0.013 4.337 4.350 0.000 0.000 0.197 227 E C 1.233 177.664 176.600 -0.283 0.000 1.022 227 E CA 0.816 56.850 56.400 -0.611 0.000 0.890 227 E CB -0.121 28.834 29.700 -1.241 0.000 0.918 227 E HN 0.165 nan 8.360 nan 0.000 0.496 228 T N 1.146 115.563 114.554 -0.228 0.000 2.925 228 T HA 0.167 4.517 4.350 0.000 0.000 0.245 228 T C 1.648 176.292 174.700 -0.094 0.000 1.025 228 T CA 0.439 62.402 62.100 -0.227 0.000 1.149 228 T CB 0.038 68.648 68.868 -0.431 0.000 0.866 228 T HN 0.077 nan 8.240 nan 0.000 0.437 229 L N 0.769 121.984 121.223 -0.013 0.000 2.592 229 L HA 0.380 4.720 4.340 0.000 0.000 0.227 229 L C 1.143 178.242 176.870 0.381 0.000 1.127 229 L CA -0.231 54.693 54.840 0.140 0.000 0.884 229 L CB -0.432 41.664 42.059 0.063 0.000 1.065 229 L HN 0.452 nan 8.230 nan 0.000 0.457 230 G N -0.280 108.734 108.800 0.357 0.000 2.663 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 230 G C -0.361 174.752 174.900 0.355 0.000 1.246 230 G CA -0.922 44.391 45.100 0.354 0.000 0.795 230 G HN -0.115 nan 8.290 nan 0.000 0.627 231 T N 4.308 118.961 114.554 0.165 0.000 2.779 231 T HA 0.512 4.862 4.350 0.000 0.000 0.296 231 T C -1.587 172.927 174.700 -0.309 0.000 0.938 231 T CA -0.174 61.819 62.100 -0.178 0.000 1.119 231 T CB 1.057 69.831 68.868 -0.158 0.000 0.891 231 T HN 0.573 nan 8.240 nan 0.000 0.526 232 P HA 0.052 nan 4.420 nan 0.000 0.263 232 P C 0.435 177.607 177.300 -0.213 0.000 1.195 232 P CA -0.188 62.565 63.100 -0.579 0.000 0.762 232 P CB 0.187 31.435 31.700 -0.754 0.000 0.799 233 T N 0.157 114.674 114.554 -0.060 0.000 2.766 233 T HA 0.071 4.421 4.350 0.000 0.000 0.295 233 T C 1.325 176.026 174.700 0.003 0.000 1.024 233 T CA -0.282 61.805 62.100 -0.022 0.000 1.018 233 T CB 0.577 69.456 68.868 0.018 0.000 1.002 233 T HN 0.287 nan 8.240 nan 0.000 0.532 234 E N 0.774 120.964 120.200 -0.017 0.000 2.110 234 E HA -0.135 4.215 4.350 0.000 0.000 0.193 234 E C 1.837 178.452 176.600 0.024 0.000 0.988 234 E CA 1.797 58.181 56.400 -0.026 0.000 0.804 234 E CB -0.117 29.557 29.700 -0.044 0.000 0.745 234 E HN 0.977 nan 8.360 nan 0.000 0.458 235 E N -0.284 119.940 120.200 0.040 0.000 2.437 235 E HA 0.033 4.383 4.350 0.000 0.000 0.189 235 E C 1.615 178.276 176.600 0.101 0.000 1.054 235 E CA 0.091 56.528 56.400 0.061 0.000 0.874 235 E CB 0.246 29.972 29.700 0.043 0.000 1.011 235 E HN 0.133 nan 8.360 nan 0.000 0.474 236 Q N -0.441 119.440 119.800 0.134 0.000 2.274 236 Q HA 0.064 4.404 4.340 0.000 0.000 0.198 236 Q C -0.230 175.945 176.000 0.291 0.000 0.955 236 Q CA 0.397 56.317 55.803 0.194 0.000 0.859 236 Q CB 0.372 29.230 28.738 0.200 0.000 0.956 236 Q HN 0.371 nan 8.270 nan 0.000 0.516 237 W N 3.651 124.986 121.300 0.059 0.000 2.453 237 W HA 0.360 5.020 4.660 0.000 0.000 0.298 237 W C -2.732 173.777 176.519 -0.016 0.000 0.983 237 W CA -3.104 54.277 57.345 0.061 0.000 1.600 237 W CB 0.751 30.260 29.460 0.082 0.000 1.430 237 W HN -0.037 nan 8.180 nan 0.000 0.422 238 P HA 0.103 nan 4.420 nan 0.000 0.272 238 P C -0.107 177.143 177.300 -0.083 0.000 1.230 238 P CA 0.625 63.739 63.100 0.024 0.000 0.788 238 P CB 1.462 33.195 31.700 0.054 0.000 0.949 239 D N -1.559 118.721 120.400 -0.200 0.000 2.748 239 D HA -0.181 4.459 4.640 0.000 0.000 0.189 239 D C 1.076 177.064 176.300 -0.519 0.000 0.982 239 D CA 1.307 55.152 54.000 -0.258 0.000 1.017 239 D CB -1.835 38.898 40.800 -0.111 0.000 1.076 239 D HN 0.462 nan 8.370 nan 0.000 0.446 240 M N -0.148 118.968 119.600 -0.806 0.000 2.296 240 M HA -0.094 4.386 4.480 0.000 0.000 0.265 240 M C 1.182 176.676 176.300 -1.344 0.000 1.064 240 M CA 1.576 56.076 55.300 -1.333 0.000 1.109 240 M CB -0.021 31.757 32.600 -1.370 0.000 1.396 240 M HN 0.286 nan 8.290 nan 0.000 0.430 241 C N 0.794 119.426 119.300 -1.113 0.000 2.613 241 C HA 0.195 4.655 4.460 0.000 0.000 0.273 241 C C 1.913 176.546 174.990 -0.596 0.000 1.304 241 C CA 0.179 58.481 59.018 -1.194 0.000 1.702 241 C CB -1.603 25.724 27.740 -0.688 0.000 1.792 241 C HN 0.580 nan 8.230 nan 0.000 0.588 242 S N -0.326 115.081 115.700 -0.488 0.000 2.559 242 S HA 0.191 4.661 4.470 0.000 0.000 0.226 242 S C 0.311 174.791 174.600 -0.200 0.000 1.000 242 S CA -0.219 57.825 58.200 -0.259 0.000 0.948 242 S CB 0.141 63.221 63.200 -0.200 0.000 0.870 242 S HN 0.336 nan 8.310 nan 0.000 0.497 243 L N 3.286 124.336 121.223 -0.288 0.000 2.525 243 L HA 0.165 4.505 4.340 0.000 0.000 0.278 243 L C -1.380 175.490 176.870 -0.001 0.000 1.218 243 L CA -1.281 53.486 54.840 -0.123 0.000 0.878 243 L CB -0.068 41.899 42.059 -0.155 0.000 1.127 243 L HN -0.019 nan 8.230 nan 0.000 0.492 244 P HA -0.138 nan 4.420 nan 0.000 0.212 244 P C 0.388 177.752 177.300 0.107 0.000 1.178 244 P CA 1.284 64.425 63.100 0.068 0.000 0.915 244 P CB 0.260 32.005 31.700 0.075 0.000 0.788 245 D N -2.387 118.115 120.400 0.170 0.000 2.352 245 D HA -0.015 4.625 4.640 0.000 0.000 0.236 245 D C 0.259 176.756 176.300 0.328 0.000 1.148 245 D CA -0.159 53.969 54.000 0.214 0.000 0.844 245 D CB -1.103 39.823 40.800 0.211 0.000 0.933 245 D HN 0.182 nan 8.370 nan 0.000 0.507 246 Y N 1.354 121.666 120.300 0.021 0.000 2.895 246 Y HA 0.010 4.560 4.550 0.000 0.000 0.334 246 Y C -0.175 175.670 175.900 -0.091 0.000 1.261 246 Y CA 0.242 58.113 58.100 -0.380 0.000 1.560 246 Y CB 0.346 38.468 38.460 -0.563 0.000 1.253 246 Y HN -0.248 nan 8.280 nan 0.000 0.582 247 V N 5.867 125.269 119.914 -0.854 0.000 2.876 247 V HA 0.293 4.413 4.120 0.000 0.000 0.312 247 V C -0.276 175.329 176.094 -0.816 0.000 1.085 247 V CA -1.005 60.997 62.300 -0.496 0.000 0.945 247 V CB 2.462 34.329 31.823 0.073 0.000 1.017 247 V HN 0.800 nan 8.190 nan 0.000 0.428 248 T N 4.497 118.721 114.554 -0.551 0.000 2.806 248 T HA 0.599 4.949 4.350 0.000 0.000 0.290 248 T C -0.843 173.711 174.700 -0.242 0.000 0.966 248 T CA 0.255 62.175 62.100 -0.300 0.000 1.060 248 T CB 0.079 68.841 68.868 -0.175 0.000 0.927 248 T HN 0.302 nan 8.240 nan 0.000 0.485 249 F N 2.354 122.267 119.950 -0.063 0.000 2.508 249 F HA 0.435 4.962 4.527 0.000 0.000 0.325 249 F C 0.565 176.269 175.800 -0.161 0.000 1.090 249 F CA -1.308 56.688 58.000 -0.006 0.000 0.945 249 F CB 1.492 40.616 39.000 0.206 0.000 1.156 249 F HN 0.395 nan 8.300 nan 0.000 0.463 250 K N 1.800 122.144 120.400 -0.093 0.000 2.569 250 K HA -0.047 4.273 4.320 0.000 0.000 0.280 250 K C 0.111 176.360 176.600 -0.584 0.000 0.984 250 K CA 0.190 56.266 56.287 -0.351 0.000 1.064 250 K CB 0.389 32.614 32.500 -0.457 0.000 0.866 250 K HN 0.620 nan 8.250 nan 0.000 0.492 251 S N 4.494 119.949 115.700 -0.408 0.000 2.474 251 S HA 0.285 4.755 4.470 0.000 0.000 0.276 251 S C -0.803 173.579 174.600 -0.364 0.000 1.227 251 S CA -0.725 57.290 58.200 -0.308 0.000 1.050 251 S CB -0.187 62.923 63.200 -0.150 0.000 0.939 251 S HN 0.435 nan 8.310 nan 0.000 0.490 252 F N 5.561 125.544 119.950 0.055 0.000 2.470 252 F HA 0.478 5.005 4.527 0.000 0.000 0.329 252 F C -1.143 174.690 175.800 0.055 0.000 1.072 252 F CA -2.095 55.944 58.000 0.065 0.000 0.989 252 F CB 1.765 40.824 39.000 0.098 0.000 1.193 252 F HN 0.409 nan 8.300 nan 0.000 0.481 253 P HA 0.181 nan 4.420 nan 0.000 0.234 253 P C 0.257 177.650 177.300 0.154 0.000 1.175 253 P CA 0.727 63.921 63.100 0.156 0.000 0.801 253 P CB 0.666 32.433 31.700 0.110 0.000 0.891 254 G N 0.916 109.811 108.800 0.157 0.000 2.733 254 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 254 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 254 G C -0.574 174.351 174.900 0.041 0.000 1.373 254 G CA -0.665 44.495 45.100 0.100 0.000 0.838 254 G HN 0.180 nan 8.290 nan 0.000 0.588 255 I N 2.278 122.843 120.570 -0.008 0.000 2.416 255 I HA 0.216 4.386 4.170 0.000 0.000 0.288 255 I C -1.560 174.528 176.117 -0.048 0.000 1.051 255 I CA -1.652 59.629 61.300 -0.031 0.000 1.375 255 I CB 0.965 38.931 38.000 -0.057 0.000 1.407 255 I HN 0.228 nan 8.210 nan 0.000 0.516 256 P HA -0.034 nan 4.420 nan 0.000 0.264 256 P C 0.792 177.972 177.300 -0.200 0.000 1.179 256 P CA 0.156 63.166 63.100 -0.150 0.000 0.763 256 P CB 0.660 32.164 31.700 -0.326 0.000 0.806 257 L N 2.314 123.499 121.223 -0.063 0.000 2.141 257 L HA -0.181 4.159 4.340 0.000 0.000 0.209 257 L C 2.492 179.391 176.870 0.048 0.000 1.094 257 L CA 1.163 56.030 54.840 0.045 0.000 0.763 257 L CB -0.691 41.465 42.059 0.161 0.000 0.908 257 L HN 0.648 nan 8.230 nan 0.000 0.437 258 H N -2.225 116.910 119.070 0.107 0.000 2.389 258 H HA -0.213 4.343 4.556 0.000 0.000 0.299 258 H C 1.958 177.344 175.328 0.096 0.000 1.081 258 H CA 1.465 57.575 56.048 0.103 0.000 1.345 258 H CB -0.733 29.078 29.762 0.081 0.000 1.393 258 H HN 0.498 nan 8.280 nan 0.000 0.520 259 H N 0.923 119.733 119.070 -0.435 0.000 2.423 259 H HA -0.001 4.555 4.556 0.000 0.000 0.297 259 H C 2.227 177.408 175.328 -0.245 0.000 1.075 259 H CA 1.063 56.954 56.048 -0.262 0.000 1.342 259 H CB 0.333 29.910 29.762 -0.309 0.000 1.395 259 H HN 0.293 nan 8.280 nan 0.000 0.530 260 I N -0.029 120.320 120.570 -0.369 0.000 2.202 260 I HA -0.222 3.948 4.170 0.000 0.000 0.242 260 I C 0.254 175.916 176.117 -0.759 0.000 1.091 260 I CA 1.027 61.927 61.300 -0.666 0.000 1.368 260 I CB -0.024 37.403 38.000 -0.955 0.000 1.058 260 I HN 0.048 nan 8.210 nan 0.000 0.410 261 F N 0.769 120.643 119.950 -0.126 0.000 2.319 261 F HA 0.180 4.707 4.527 0.000 0.000 0.356 261 F C 1.522 177.283 175.800 -0.065 0.000 1.100 261 F CA -0.619 57.309 58.000 -0.119 0.000 1.220 261 F CB 0.404 39.320 39.000 -0.140 0.000 1.506 261 F HN -0.083 nan 8.300 nan 0.000 0.512 262 S N 0.192 115.914 115.700 0.037 0.000 2.515 262 S HA -0.065 4.405 4.470 0.000 0.000 0.231 262 S C 1.736 176.377 174.600 0.067 0.000 0.987 262 S CA 0.624 58.854 58.200 0.050 0.000 0.936 262 S CB 0.007 63.206 63.200 -0.002 0.000 0.766 262 S HN 0.550 nan 8.310 nan 0.000 0.528 263 A N 0.621 123.482 122.820 0.068 0.000 2.308 263 A HA 0.746 5.066 4.320 0.000 0.000 0.217 263 A C 1.034 178.644 177.584 0.044 0.000 1.216 263 A CA 0.155 52.220 52.037 0.046 0.000 0.864 263 A CB -0.350 18.667 19.000 0.028 0.000 0.902 263 A HN 0.652 nan 8.150 nan 0.000 0.499 264 A N 0.252 123.111 122.820 0.065 0.000 2.363 264 A HA 0.576 4.896 4.320 0.000 0.000 0.270 264 A C 0.755 178.363 177.584 0.040 0.000 1.121 264 A CA 0.204 52.257 52.037 0.027 0.000 0.800 264 A CB 0.076 19.072 19.000 -0.006 0.000 1.052 264 A HN 0.677 nan 8.150 nan 0.000 0.493 265 G N 0.504 109.322 108.800 0.029 0.000 2.476 265 G HA2 0.372 4.332 3.960 0.000 0.000 0.286 265 G HA3 0.372 4.332 3.960 0.000 0.000 0.286 265 G C 0.256 175.169 174.900 0.023 0.000 1.177 265 G CA -0.262 44.855 45.100 0.029 0.000 0.870 265 G HN 0.701 nan 8.290 nan 0.000 0.528 266 D N 0.782 121.194 120.400 0.020 0.000 2.157 266 D HA -0.211 4.429 4.640 0.000 0.000 0.191 266 D C 2.159 178.462 176.300 0.005 0.000 1.004 266 D CA 1.928 55.938 54.000 0.016 0.000 0.854 266 D CB -0.048 40.759 40.800 0.012 0.000 0.936 266 D HN 0.641 nan 8.370 nan 0.000 0.446 267 D N 0.904 121.315 120.400 0.018 0.000 2.133 267 D HA -0.194 4.446 4.640 0.000 0.000 0.195 267 D C 2.157 178.448 176.300 -0.016 0.000 0.997 267 D CA 0.688 54.708 54.000 0.032 0.000 0.840 267 D CB -0.825 40.015 40.800 0.067 0.000 0.947 267 D HN 0.216 nan 8.370 nan 0.000 0.452 268 L N -0.480 120.717 121.223 -0.042 0.000 2.072 268 L HA 0.021 4.361 4.340 0.000 0.000 0.205 268 L C 2.203 178.901 176.870 -0.287 0.000 1.079 268 L CA 1.086 55.717 54.840 -0.349 0.000 0.752 268 L CB -0.952 40.930 42.059 -0.295 0.000 0.906 268 L HN 0.000 nan 8.230 nan 0.000 0.436 269 L N -0.091 121.054 121.223 -0.129 0.000 2.043 269 L HA -0.256 4.084 4.340 0.000 0.000 0.212 269 L C 2.302 179.131 176.870 -0.069 0.000 1.075 269 L CA 1.725 56.528 54.840 -0.062 0.000 0.752 269 L CB -1.367 40.711 42.059 0.032 0.000 0.891 269 L HN 0.313 nan 8.230 nan 0.000 0.432 270 D N -1.216 119.147 120.400 -0.062 0.000 2.144 270 D HA -0.175 4.465 4.640 0.000 0.000 0.199 270 D C 2.203 178.449 176.300 -0.090 0.000 0.984 270 D CA 0.915 54.888 54.000 -0.046 0.000 0.834 270 D CB -0.134 40.654 40.800 -0.021 0.000 0.955 270 D HN 0.211 nan 8.370 nan 0.000 0.465 271 L N 0.459 121.578 121.223 -0.174 0.000 2.027 271 L HA -0.090 4.250 4.340 0.000 0.000 0.206 271 L C 2.038 178.763 176.870 -0.242 0.000 1.074 271 L CA 1.364 56.069 54.840 -0.224 0.000 0.745 271 L CB -0.400 41.425 42.059 -0.390 0.000 0.898 271 L HN -0.038 nan 8.230 nan 0.000 0.433 272 I N -0.765 119.640 120.570 -0.274 0.000 2.179 272 I HA -0.287 3.883 4.170 0.000 0.000 0.242 272 I C 2.573 178.642 176.117 -0.081 0.000 1.088 272 I CA 1.032 62.194 61.300 -0.230 0.000 1.357 272 I CB -0.624 37.237 38.000 -0.232 0.000 1.051 272 I HN 0.367 nan 8.210 nan 0.000 0.409 273 Q N 1.078 120.861 119.800 -0.028 0.000 2.047 273 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 273 Q C 2.328 178.316 176.000 -0.020 0.000 1.005 273 Q CA 2.415 58.232 55.803 0.024 0.000 0.866 273 Q CB -1.153 27.598 28.738 0.022 0.000 0.938 273 Q HN 0.575 nan 8.270 nan 0.000 0.414 274 G N -0.120 108.642 108.800 -0.063 0.000 2.432 274 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 274 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 274 G C 1.542 176.363 174.900 -0.131 0.000 1.135 274 G CA 0.762 45.822 45.100 -0.068 0.000 0.767 274 G HN 0.363 nan 8.290 nan 0.000 0.550 275 L N -1.166 119.898 121.223 -0.265 0.000 2.179 275 L HA 0.230 4.570 4.340 0.000 0.000 0.208 275 L C 1.971 178.462 176.870 -0.631 0.000 1.096 275 L CA 0.447 55.008 54.840 -0.465 0.000 0.779 275 L CB -0.097 41.551 42.059 -0.686 0.000 0.922 275 L HN 0.158 nan 8.230 nan 0.000 0.443 276 F N -0.434 119.314 119.950 -0.336 0.000 2.732 276 F HA 0.151 4.678 4.527 0.000 0.000 0.303 276 F C 0.861 176.479 175.800 -0.303 0.000 1.110 276 F CA -0.544 57.144 58.000 -0.520 0.000 1.355 276 F CB 0.108 38.764 39.000 -0.574 0.000 1.081 276 F HN -0.123 nan 8.300 nan 0.000 0.565 277 L N 0.939 122.144 121.223 -0.030 0.000 2.601 277 L HA -0.151 4.189 4.340 0.000 0.000 0.277 277 L C 1.102 177.960 176.870 -0.021 0.000 1.219 277 L CA 0.037 54.873 54.840 -0.007 0.000 0.915 277 L CB 0.182 42.253 42.059 0.020 0.000 1.160 277 L HN 0.191 nan 8.230 nan 0.000 0.494 278 F N 1.068 121.043 119.950 0.042 0.000 2.051 278 F HA -0.174 4.353 4.527 0.000 0.000 0.296 278 F C 1.773 177.057 175.800 -0.861 0.000 1.122 278 F CA 0.842 58.664 58.000 -0.297 0.000 1.201 278 F CB -0.360 38.532 39.000 -0.179 0.000 0.978 278 F HN 0.578 nan 8.300 nan 0.000 0.472 279 N N 2.156 120.566 118.700 -0.483 0.000 2.386 279 N HA -0.060 4.680 4.740 0.000 0.000 0.273 279 N C -2.000 173.396 175.510 -0.189 0.000 1.331 279 N CA -0.767 52.015 53.050 -0.447 0.000 0.891 279 N CB 0.875 39.350 38.487 -0.020 0.000 1.139 279 N HN -0.063 nan 8.380 nan 0.000 0.487 280 P HA -0.046 nan 4.420 nan 0.000 0.221 280 P C 0.840 178.164 177.300 0.040 0.000 1.145 280 P CA 0.889 63.994 63.100 0.007 0.000 0.795 280 P CB 0.255 32.022 31.700 0.112 0.000 0.775 281 C N -1.441 117.896 119.300 0.061 0.000 2.485 281 C HA 0.237 4.697 4.460 0.000 0.000 0.277 281 C C 2.784 177.796 174.990 0.035 0.000 1.376 281 C CA 0.596 59.644 59.018 0.050 0.000 1.759 281 C CB -1.640 26.141 27.740 0.068 0.000 1.970 281 C HN 0.222 nan 8.230 nan 0.000 0.509 282 A N 0.600 123.441 122.820 0.034 0.000 1.968 282 A HA -0.051 4.269 4.320 0.000 0.000 0.217 282 A C 1.465 179.061 177.584 0.020 0.000 1.169 282 A CA 0.443 52.500 52.037 0.034 0.000 0.638 282 A CB -0.354 18.673 19.000 0.045 0.000 0.812 282 A HN 0.644 nan 8.150 nan 0.000 0.446 283 R N 0.397 120.903 120.500 0.011 0.000 2.449 283 R HA 0.261 4.601 4.340 0.000 0.000 0.296 283 R C -0.171 176.131 176.300 0.003 0.000 1.047 283 R CA -0.286 55.818 56.100 0.007 0.000 1.018 283 R CB -0.091 30.224 30.300 0.024 0.000 0.962 283 R HN 0.435 nan 8.270 nan 0.000 0.428 284 I N 4.041 124.605 120.570 -0.010 0.000 3.075 284 I HA -0.201 3.969 4.170 0.000 0.000 0.320 284 I C 0.816 176.937 176.117 0.006 0.000 1.211 284 I CA 1.186 62.482 61.300 -0.006 0.000 1.463 284 I CB 0.613 38.600 38.000 -0.022 0.000 1.308 284 I HN 0.816 nan 8.210 nan 0.000 0.553 285 T N 3.784 118.348 114.554 0.016 0.000 2.824 285 T HA 0.500 4.850 4.350 0.000 0.000 0.277 285 T C 1.032 175.762 174.700 0.050 0.000 0.975 285 T CA -0.194 61.928 62.100 0.037 0.000 0.966 285 T CB 1.597 70.478 68.868 0.021 0.000 1.054 285 T HN 0.690 nan 8.240 nan 0.000 0.533 286 A N 0.992 123.864 122.820 0.086 0.000 1.855 286 A HA 0.043 4.363 4.320 0.000 0.000 0.215 286 A C 2.517 180.105 177.584 0.005 0.000 1.191 286 A CA 2.065 54.122 52.037 0.033 0.000 0.613 286 A CB -1.834 17.164 19.000 -0.004 0.000 0.829 286 A HN 0.938 nan 8.150 nan 0.000 0.442 287 T N -0.227 114.336 114.554 0.014 0.000 2.597 287 T HA -0.290 4.060 4.350 0.000 0.000 0.267 287 T C 2.095 176.803 174.700 0.014 0.000 1.053 287 T CA 2.067 64.168 62.100 0.003 0.000 1.165 287 T CB -0.347 68.524 68.868 0.004 0.000 0.863 287 T HN 0.604 nan 8.240 nan 0.000 0.427 288 Q N -0.023 119.791 119.800 0.023 0.000 2.135 288 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 288 Q C 2.504 178.540 176.000 0.059 0.000 0.981 288 Q CA 1.391 57.213 55.803 0.033 0.000 0.856 288 Q CB -0.271 28.482 28.738 0.025 0.000 0.902 288 Q HN 0.590 nan 8.270 nan 0.000 0.425 289 A N 0.304 123.164 122.820 0.068 0.000 1.855 289 A HA -0.165 4.155 4.320 0.000 0.000 0.215 289 A C 1.953 179.687 177.584 0.250 0.000 1.191 289 A CA 1.161 53.281 52.037 0.138 0.000 0.613 289 A CB -0.760 18.313 19.000 0.121 0.000 0.829 289 A HN 0.392 nan 8.150 nan 0.000 0.442 290 L N -0.651 120.620 121.223 0.080 0.000 2.187 290 L HA -0.165 4.175 4.340 0.000 0.000 0.213 290 L C 1.577 178.510 176.870 0.106 0.000 1.100 290 L CA 1.302 56.101 54.840 -0.070 0.000 0.765 290 L CB -0.303 41.628 42.059 -0.213 0.000 0.904 290 L HN 0.276 nan 8.230 nan 0.000 0.437 291 K N -0.207 120.256 120.400 0.105 0.000 2.596 291 K HA 0.225 4.545 4.320 0.000 0.000 0.211 291 K C -0.012 176.664 176.600 0.125 0.000 1.046 291 K CA -0.007 56.336 56.287 0.093 0.000 1.202 291 K CB 0.107 32.639 32.500 0.053 0.000 0.925 291 K HN 0.231 nan 8.250 nan 0.000 0.486 292 M N 0.259 119.987 119.600 0.214 0.000 2.508 292 M HA 0.197 4.677 4.480 0.000 0.000 0.327 292 M C 0.938 177.335 176.300 0.161 0.000 1.160 292 M CA -0.432 54.971 55.300 0.172 0.000 0.980 292 M CB 1.719 34.422 32.600 0.172 0.000 1.693 292 M HN -0.061 nan 8.290 nan 0.000 0.452 293 K N 0.934 121.386 120.400 0.087 0.000 2.052 293 K HA -0.278 4.042 4.320 0.000 0.000 0.215 293 K C 1.571 178.183 176.600 0.020 0.000 1.053 293 K CA 2.158 58.475 56.287 0.050 0.000 0.934 293 K CB -0.437 32.081 32.500 0.030 0.000 0.717 293 K HN 0.598 nan 8.250 nan 0.000 0.450 294 Y N 0.608 120.817 120.300 -0.153 0.000 2.144 294 Y HA -0.338 4.212 4.550 0.000 0.000 0.277 294 Y C 1.817 177.483 175.900 -0.389 0.000 1.229 294 Y CA 1.997 59.898 58.100 -0.332 0.000 1.144 294 Y CB -0.557 37.564 38.460 -0.564 0.000 0.953 294 Y HN 0.044 nan 8.280 nan 0.000 0.515 295 F N -1.062 118.866 119.950 -0.037 0.000 2.335 295 F HA -0.020 4.507 4.527 0.000 0.000 0.296 295 F C 2.335 178.063 175.800 -0.121 0.000 1.091 295 F CA 0.829 58.756 58.000 -0.122 0.000 1.399 295 F CB -0.340 38.661 39.000 0.001 0.000 1.067 295 F HN 0.099 nan 8.300 nan 0.000 0.520 296 S N -0.895 114.852 115.700 0.078 0.000 2.622 296 S HA 0.214 4.684 4.470 0.000 0.000 0.236 296 S C 0.111 174.695 174.600 -0.028 0.000 0.956 296 S CA -0.470 57.746 58.200 0.027 0.000 0.971 296 S CB -0.637 62.590 63.200 0.045 0.000 0.782 296 S HN 0.049 nan 8.310 nan 0.000 0.468 297 N N 1.104 119.750 118.700 -0.090 0.000 2.906 297 N HA 0.487 5.227 4.740 0.000 0.000 0.327 297 N C 0.889 176.328 175.510 -0.118 0.000 1.344 297 N CA -1.057 51.935 53.050 -0.097 0.000 0.823 297 N CB 0.606 39.029 38.487 -0.106 0.000 1.351 297 N HN -0.115 nan 8.380 nan 0.000 0.604 298 R N 0.210 120.651 120.500 -0.098 0.000 2.075 298 R HA 0.091 4.431 4.340 0.000 0.000 0.230 298 R C -1.370 174.883 176.300 -0.079 0.000 1.140 298 R CA 1.173 57.228 56.100 -0.075 0.000 0.928 298 R CB -2.069 28.202 30.300 -0.048 0.000 0.834 298 R HN 0.562 nan 8.270 nan 0.000 0.429 299 P HA 0.120 nan 4.420 nan 0.000 0.266 299 P C -0.257 176.979 177.300 -0.108 0.000 1.215 299 P CA 0.236 63.289 63.100 -0.079 0.000 0.763 299 P CB 0.654 32.311 31.700 -0.072 0.000 0.806 300 G N 4.565 113.319 108.800 -0.077 0.000 2.537 300 G HA2 0.402 4.362 3.960 0.000 0.000 0.273 300 G HA3 0.402 4.362 3.960 0.000 0.000 0.273 300 G C -2.477 172.382 174.900 -0.069 0.000 1.189 300 G CA -1.335 43.721 45.100 -0.074 0.000 0.881 300 G HN 0.342 nan 8.290 nan 0.000 0.535 301 P HA 0.076 nan 4.420 nan 0.000 0.262 301 P C 0.612 177.861 177.300 -0.085 0.000 1.182 301 P CA 0.141 63.207 63.100 -0.055 0.000 0.761 301 P CB 0.263 31.947 31.700 -0.027 0.000 0.795 302 T N 1.708 116.193 114.554 -0.115 0.000 2.907 302 T HA 0.341 4.691 4.350 0.000 0.000 0.298 302 T C -2.365 172.216 174.700 -0.198 0.000 1.017 302 T CA -1.893 60.117 62.100 -0.151 0.000 1.118 302 T CB -0.325 68.428 68.868 -0.191 0.000 0.948 302 T HN 0.165 nan 8.240 nan 0.000 0.531 303 P HA 0.203 nan 4.420 nan 0.000 0.269 303 P C 1.343 178.544 177.300 -0.166 0.000 1.215 303 P CA -0.208 62.810 63.100 -0.136 0.000 0.780 303 P CB 0.115 31.756 31.700 -0.097 0.000 0.898 304 G N 1.218 109.936 108.800 -0.136 0.000 2.475 304 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 304 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 304 G C 1.351 176.191 174.900 -0.101 0.000 1.125 304 G CA 1.088 46.112 45.100 -0.125 0.000 0.755 304 G HN 0.703 nan 8.290 nan 0.000 0.565 305 C N -1.430 117.820 119.300 -0.084 0.000 2.495 305 C HA 0.284 4.744 4.460 0.000 0.000 0.275 305 C C 2.340 177.284 174.990 -0.077 0.000 1.392 305 C CA 0.270 59.251 59.018 -0.062 0.000 1.766 305 C CB -0.626 27.087 27.740 -0.045 0.000 1.933 305 C HN 0.437 nan 8.230 nan 0.000 0.519 306 Q N -0.065 119.664 119.800 -0.118 0.000 2.408 306 Q HA 0.231 4.571 4.340 0.000 0.000 0.205 306 Q C -0.061 175.783 176.000 -0.260 0.000 0.919 306 Q CA -0.135 55.581 55.803 -0.145 0.000 0.932 306 Q CB 0.144 28.798 28.738 -0.141 0.000 1.058 306 Q HN 0.472 nan 8.270 nan 0.000 0.517 307 L N 3.186 124.232 121.223 -0.295 0.000 2.499 307 L HA 0.069 4.409 4.340 0.000 0.000 0.273 307 L C -1.934 174.876 176.870 -0.100 0.000 1.195 307 L CA -1.378 53.262 54.840 -0.334 0.000 0.882 307 L CB 0.008 41.908 42.059 -0.264 0.000 1.133 307 L HN 0.014 nan 8.230 nan 0.000 0.483 308 P HA 0.230 nan 4.420 nan 0.000 0.275 308 P C -0.764 176.595 177.300 0.099 0.000 1.227 308 P CA -0.374 62.789 63.100 0.105 0.000 0.781 308 P CB 0.939 32.769 31.700 0.216 0.000 0.906 309 R N 2.348 122.887 120.500 0.066 0.000 2.902 309 R HA 0.645 4.985 4.340 0.000 0.000 0.258 309 R C -2.223 174.103 176.300 0.043 0.000 1.071 309 R CA -1.853 54.279 56.100 0.052 0.000 1.024 309 R CB 0.472 30.795 30.300 0.038 0.000 1.184 309 R HN 0.365 nan 8.270 nan 0.000 0.492 310 P HA 0.210 nan 4.420 nan 0.000 0.297 310 P C -0.935 176.377 177.300 0.019 0.000 1.342 310 P CA -0.490 62.624 63.100 0.023 0.000 0.801 310 P CB 0.678 32.385 31.700 0.012 0.000 0.920 311 N N 0.000 118.711 118.700 0.019 0.000 1.763 311 N HA 0.000 4.740 4.740 0.000 0.000 0.220 311 N CA 0.000 53.059 53.050 0.015 0.000 0.885 311 N CB 0.000 38.494 38.487 0.011 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667