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 3cvj_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTSSFTDYC KFFNRILSEV QETQEQAIIK GAHLVSEAVX NGGRFYVFGS DATA SEQUENCE GHSHXIAEEI YNRAGGLALV TAILPPELXL HERPNKSTYL ERIEGLSKSY DATA SEQUENCE LKLHQVTNKD VIXIISNSGR NTVPVEXAIE SRNIGAKVIA XTSXKHSQKV DATA SEQUENCE TSRHKSGKKL YEYADVVLDN GAPVGDAGFQ IANSEIYSGA TSDSIGCFLA DATA SEQUENCE QALIVETLHL LVQQGFEPPV FKSSNVDGAD LYNDKIFNEY VKW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.136 45.100 0.060 0.000 0.502 3 S N 1.070 116.805 115.700 0.057 0.000 2.536 3 S HA 0.612 5.079 4.470 -0.005 0.000 0.298 3 S C 0.881 175.554 174.600 0.122 0.000 1.083 3 S CA 0.213 58.464 58.200 0.085 0.000 0.995 3 S CB 1.765 65.023 63.200 0.097 0.000 1.058 3 S HN 0.331 nan 8.310 nan 0.000 0.488 4 S N 3.461 119.250 115.700 0.148 0.000 2.524 4 S HA 0.117 4.584 4.470 -0.005 0.000 0.215 4 S C 1.349 176.059 174.600 0.183 0.000 0.986 4 S CA -0.224 58.092 58.200 0.193 0.000 0.911 4 S CB -0.475 62.849 63.200 0.207 0.000 0.805 4 S HN 0.672 nan 8.310 nan 0.000 0.501 5 F N 3.575 123.551 119.950 0.042 0.000 2.095 5 F HA -0.096 4.427 4.527 -0.005 0.000 0.298 5 F C 2.359 178.194 175.800 0.058 0.000 1.104 5 F CA 1.857 59.878 58.000 0.035 0.000 1.232 5 F CB -0.960 38.047 39.000 0.012 0.000 0.987 5 F HN 0.184 nan 8.300 nan 0.000 0.475 6 T N -0.162 114.411 114.554 0.032 0.000 2.777 6 T HA -0.168 4.179 4.350 -0.005 0.000 0.266 6 T C 1.500 176.173 174.700 -0.045 0.000 1.040 6 T CA 1.603 63.673 62.100 -0.049 0.000 1.141 6 T CB -0.343 68.558 68.868 0.054 0.000 0.868 6 T HN 0.231 nan 8.240 nan 0.000 0.444 7 D N -0.031 120.411 120.400 0.070 0.000 2.144 7 D HA -0.057 4.580 4.640 -0.005 0.000 0.200 7 D C 1.678 178.081 176.300 0.172 0.000 0.978 7 D CA 0.871 54.987 54.000 0.193 0.000 0.833 7 D CB -0.320 40.689 40.800 0.349 0.000 0.961 7 D HN 0.390 nan 8.370 nan 0.000 0.470 8 Y N 1.016 121.177 120.300 -0.233 0.000 2.242 8 Y HA -0.164 4.383 4.550 -0.005 0.000 0.291 8 Y C 2.279 178.047 175.900 -0.220 0.000 1.137 8 Y CA 0.576 58.345 58.100 -0.552 0.000 1.181 8 Y CB -0.425 37.550 38.460 -0.808 0.000 0.989 8 Y HN -0.014 nan 8.280 nan 0.000 0.527 9 C N 0.657 119.687 119.300 -0.449 0.000 2.432 9 C HA -0.174 4.283 4.460 -0.005 0.000 0.277 9 C C 2.660 177.543 174.990 -0.178 0.000 1.249 9 C CA 1.517 60.288 59.018 -0.411 0.000 1.725 9 C CB -0.898 26.565 27.740 -0.460 0.000 2.028 9 C HN 0.515 nan 8.230 nan 0.000 0.477 10 K N 0.008 120.354 120.400 -0.090 0.000 2.057 10 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 10 K C 1.834 178.447 176.600 0.022 0.000 1.049 10 K CA 1.575 57.855 56.287 -0.013 0.000 0.931 10 K CB -0.474 32.050 32.500 0.039 0.000 0.714 10 K HN 0.529 nan 8.250 nan 0.000 0.440 11 F N 1.169 121.083 119.950 -0.060 0.000 2.095 11 F HA -0.249 4.275 4.527 -0.005 0.000 0.298 11 F C 2.000 177.733 175.800 -0.111 0.000 1.104 11 F CA 1.410 59.407 58.000 -0.006 0.000 1.232 11 F CB -0.418 38.678 39.000 0.160 0.000 0.987 11 F HN -0.025 nan 8.300 nan 0.000 0.475 12 F N 1.273 120.982 119.950 -0.402 0.000 2.163 12 F HA -0.139 4.385 4.527 -0.005 0.000 0.297 12 F C 2.063 177.636 175.800 -0.379 0.000 1.094 12 F CA 1.719 59.414 58.000 -0.509 0.000 1.290 12 F CB -0.597 38.044 39.000 -0.599 0.000 1.017 12 F HN -0.088 nan 8.300 nan 0.000 0.483 13 N N 0.378 118.983 118.700 -0.159 0.000 2.396 13 N HA -0.109 4.628 4.740 -0.005 0.000 0.180 13 N C 1.887 177.244 175.510 -0.256 0.000 1.028 13 N CA 0.677 53.628 53.050 -0.166 0.000 0.893 13 N CB -0.457 37.990 38.487 -0.068 0.000 0.967 13 N HN 0.374 nan 8.380 nan 0.000 0.440 14 R N 0.794 121.129 120.500 -0.275 0.000 2.062 14 R HA 0.091 4.428 4.340 -0.005 0.000 0.229 14 R C 2.024 178.135 176.300 -0.315 0.000 1.128 14 R CA 0.785 56.736 56.100 -0.247 0.000 0.960 14 R CB -0.164 30.009 30.300 -0.213 0.000 0.855 14 R HN 0.107 nan 8.270 nan 0.000 0.432 15 I N 0.992 121.284 120.570 -0.465 0.000 2.163 15 I HA -0.305 3.862 4.170 -0.005 0.000 0.243 15 I C 2.390 178.253 176.117 -0.424 0.000 1.085 15 I CA 0.869 61.892 61.300 -0.461 0.000 1.347 15 I CB -0.341 37.301 38.000 -0.597 0.000 1.044 15 I HN 0.250 nan 8.210 nan 0.000 0.408 16 L N 0.440 121.323 121.223 -0.567 0.000 2.012 16 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 16 L C 2.588 179.272 176.870 -0.311 0.000 1.073 16 L CA 1.909 56.456 54.840 -0.488 0.000 0.748 16 L CB -0.629 41.086 42.059 -0.574 0.000 0.891 16 L HN 0.078 nan 8.230 nan 0.000 0.431 17 S N -0.476 115.069 115.700 -0.259 0.000 2.383 17 S HA -0.217 4.250 4.470 -0.005 0.000 0.229 17 S C 1.785 176.302 174.600 -0.137 0.000 1.030 17 S CA 1.630 59.727 58.200 -0.172 0.000 1.002 17 S CB -0.334 62.783 63.200 -0.139 0.000 0.829 17 S HN 0.576 nan 8.310 nan 0.000 0.467 18 E N 0.239 120.346 120.200 -0.154 0.000 2.106 18 E HA -0.062 4.285 4.350 -0.005 0.000 0.192 18 E C 2.058 178.604 176.600 -0.089 0.000 0.984 18 E CA 0.833 57.165 56.400 -0.113 0.000 0.806 18 E CB -0.082 29.543 29.700 -0.124 0.000 0.750 18 E HN 0.229 nan 8.360 nan 0.000 0.458 19 V N 1.186 121.035 119.914 -0.108 0.000 2.323 19 V HA -0.256 3.861 4.120 -0.005 0.000 0.244 19 V C 2.140 178.232 176.094 -0.003 0.000 1.041 19 V CA 1.762 64.030 62.300 -0.055 0.000 1.025 19 V CB -0.338 31.449 31.823 -0.059 0.000 0.656 19 V HN 0.252 nan 8.190 nan 0.000 0.451 20 Q N -0.590 119.195 119.800 -0.025 0.000 2.167 20 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 20 Q C 2.305 178.311 176.000 0.010 0.000 0.970 20 Q CA 1.471 57.290 55.803 0.026 0.000 0.855 20 Q CB -0.079 28.642 28.738 -0.028 0.000 0.911 20 Q HN 0.573 nan 8.270 nan 0.000 0.438 21 E N -0.269 119.917 120.200 -0.022 0.000 2.285 21 E HA -0.082 4.265 4.350 -0.005 0.000 0.194 21 E C 1.906 178.499 176.600 -0.011 0.000 0.997 21 E CA 1.371 57.759 56.400 -0.020 0.000 0.845 21 E CB 0.086 29.765 29.700 -0.035 0.000 0.782 21 E HN 0.714 nan 8.360 nan 0.000 0.491 22 T N -3.208 111.341 114.554 -0.009 0.000 2.955 22 T HA 0.087 4.434 4.350 -0.005 0.000 0.251 22 T C 1.401 176.103 174.700 0.004 0.000 1.002 22 T CA -0.257 61.838 62.100 -0.008 0.000 0.970 22 T CB 0.218 69.073 68.868 -0.021 0.000 1.091 22 T HN 0.022 nan 8.240 nan 0.000 0.495 23 Q N 0.924 120.735 119.800 0.017 0.000 2.280 23 Q HA 0.295 4.632 4.340 -0.005 0.000 0.201 23 Q C 1.662 177.679 176.000 0.028 0.000 0.890 23 Q CA 0.136 55.954 55.803 0.025 0.000 0.947 23 Q CB 0.535 29.296 28.738 0.038 0.000 1.081 23 Q HN 0.758 nan 8.270 nan 0.000 0.502 24 E N 0.890 121.107 120.200 0.027 0.000 2.077 24 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 24 E C 1.081 177.696 176.600 0.025 0.000 0.989 24 E CA 1.151 57.567 56.400 0.026 0.000 0.800 24 E CB 0.452 30.167 29.700 0.024 0.000 0.746 24 E HN 0.162 nan 8.360 nan 0.000 0.452 25 Q N 0.048 119.862 119.800 0.023 0.000 2.119 25 Q HA -0.013 4.324 4.340 -0.005 0.000 0.201 25 Q C 1.863 177.881 176.000 0.030 0.000 0.972 25 Q CA 1.550 57.369 55.803 0.026 0.000 0.847 25 Q CB -0.269 28.480 28.738 0.017 0.000 0.903 25 Q HN 0.374 nan 8.270 nan 0.000 0.433 26 A N 0.282 123.116 122.820 0.025 0.000 1.929 26 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 26 A C 1.904 179.504 177.584 0.027 0.000 1.176 26 A CA 0.861 52.914 52.037 0.026 0.000 0.628 26 A CB -0.408 18.607 19.000 0.024 0.000 0.816 26 A HN 0.264 nan 8.150 nan 0.000 0.444 27 I N 0.105 120.687 120.570 0.020 0.000 2.226 27 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 27 I C 2.377 178.502 176.117 0.014 0.000 1.100 27 I CA 1.459 62.763 61.300 0.006 0.000 1.374 27 I CB -0.988 37.004 38.000 -0.013 0.000 1.057 27 I HN 0.308 nan 8.210 nan 0.000 0.413 28 I N 0.535 121.129 120.570 0.039 0.000 2.286 28 I HA -0.308 3.859 4.170 -0.005 0.000 0.248 28 I C 2.588 178.804 176.117 0.165 0.000 1.115 28 I CA 1.236 62.586 61.300 0.084 0.000 1.392 28 I CB -0.312 37.755 38.000 0.111 0.000 1.065 28 I HN 0.188 nan 8.210 nan 0.000 0.418 29 K N 1.029 121.494 120.400 0.110 0.000 2.062 29 K HA -0.102 4.215 4.320 -0.005 0.000 0.205 29 K C 2.128 178.771 176.600 0.072 0.000 1.051 29 K CA 1.439 57.785 56.287 0.099 0.000 0.941 29 K CB -0.330 32.195 32.500 0.042 0.000 0.719 29 K HN 0.319 nan 8.250 nan 0.000 0.440 30 G N 0.138 108.955 108.800 0.028 0.000 2.408 30 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.217 30 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.217 30 G C 1.522 176.374 174.900 -0.080 0.000 1.150 30 G CA 0.786 45.873 45.100 -0.022 0.000 0.776 30 G HN 0.419 nan 8.290 nan 0.000 0.542 31 A N 0.273 123.055 122.820 -0.064 0.000 1.968 31 A HA 0.053 4.370 4.320 -0.005 0.000 0.217 31 A C 2.031 179.513 177.584 -0.170 0.000 1.169 31 A CA 1.666 53.623 52.037 -0.133 0.000 0.638 31 A CB -0.580 18.345 19.000 -0.126 0.000 0.812 31 A HN 0.468 nan 8.150 nan 0.000 0.446 32 H N -0.153 118.868 119.070 -0.081 0.000 2.353 32 H HA -0.021 4.532 4.556 -0.005 0.000 0.300 32 H C 1.921 177.184 175.328 -0.109 0.000 1.090 32 H CA 1.818 57.817 56.048 -0.082 0.000 1.327 32 H CB -0.132 29.596 29.762 -0.056 0.000 1.383 32 H HN 0.369 nan 8.280 nan 0.000 0.508 33 L N -0.488 120.734 121.223 -0.001 0.000 2.017 33 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 33 L C 2.286 179.060 176.870 -0.161 0.000 1.073 33 L CA 1.012 55.810 54.840 -0.071 0.000 0.745 33 L CB -0.453 41.556 42.059 -0.084 0.000 0.894 33 L HN 0.189 nan 8.230 nan 0.000 0.432 34 V N -0.150 119.605 119.914 -0.266 0.000 2.379 34 V HA -0.225 3.892 4.120 -0.005 0.000 0.245 34 V C 2.672 178.609 176.094 -0.263 0.000 1.044 34 V CA 1.895 63.961 62.300 -0.389 0.000 1.036 34 V CB -0.493 30.954 31.823 -0.625 0.000 0.664 34 V HN 0.596 nan 8.190 nan 0.000 0.453 35 S N -0.014 115.550 115.700 -0.227 0.000 2.402 35 S HA -0.212 4.255 4.470 -0.005 0.000 0.229 35 S C 1.775 176.232 174.600 -0.238 0.000 1.021 35 S CA 1.529 59.585 58.200 -0.240 0.000 0.974 35 S CB -0.402 62.660 63.200 -0.229 0.000 0.800 35 S HN 0.704 nan 8.310 nan 0.000 0.484 36 E N 1.518 121.624 120.200 -0.157 0.000 2.158 36 E HA 0.120 4.467 4.350 -0.005 0.000 0.191 36 E C 2.369 178.897 176.600 -0.121 0.000 0.982 36 E CA 0.745 57.077 56.400 -0.114 0.000 0.823 36 E CB -0.323 29.350 29.700 -0.045 0.000 0.766 36 E HN 0.678 nan 8.360 nan 0.000 0.468 37 A N 1.165 123.911 122.820 -0.124 0.000 1.855 37 A HA -0.065 4.252 4.320 -0.005 0.000 0.215 37 A C 1.603 179.118 177.584 -0.115 0.000 1.191 37 A CA 0.598 52.580 52.037 -0.092 0.000 0.613 37 A CB -0.585 18.367 19.000 -0.079 0.000 0.829 37 A HN 0.060 nan 8.150 nan 0.000 0.442 41 G N -0.642 108.177 108.800 0.030 0.000 2.141 41 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.242 41 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.242 41 G C 0.449 175.388 174.900 0.064 0.000 0.982 41 G CA 0.231 45.371 45.100 0.067 0.000 0.662 41 G HN 0.681 nan 8.290 nan 0.000 0.527 42 G N -0.961 107.863 108.800 0.039 0.000 2.531 42 G HA2 0.753 4.710 3.960 -0.005 0.000 0.313 42 G HA3 0.753 4.710 3.960 -0.005 0.000 0.313 42 G C -0.017 174.911 174.900 0.046 0.000 1.238 42 G CA -0.814 44.319 45.100 0.054 0.000 0.994 42 G HN 0.475 nan 8.290 nan 0.000 0.493 43 R N -1.468 119.064 120.500 0.053 0.000 2.912 43 R HA 0.448 4.785 4.340 -0.005 0.000 0.262 43 R C -1.762 174.570 176.300 0.053 0.000 1.057 43 R CA -0.787 55.301 56.100 -0.020 0.000 0.981 43 R CB 2.182 32.335 30.300 -0.246 0.000 1.201 43 R HN 0.347 nan 8.270 nan 0.000 0.484 44 F N 2.245 122.077 119.950 -0.197 0.000 2.382 44 F HA 0.406 4.930 4.527 -0.006 0.000 0.361 44 F C -1.279 174.417 175.800 -0.174 0.000 1.109 44 F CA -1.732 56.208 58.000 -0.100 0.000 1.031 44 F CB 0.269 39.242 39.000 -0.046 0.000 1.234 44 F HN 0.355 nan 8.300 nan 0.000 0.445 45 Y N 4.005 124.411 120.300 0.177 0.000 2.320 45 Y HA 0.636 5.182 4.550 -0.005 0.000 0.324 45 Y C -0.184 175.604 175.900 -0.187 0.000 1.190 45 Y CA -0.658 57.413 58.100 -0.049 0.000 1.215 45 Y CB 1.562 40.020 38.460 -0.003 0.000 1.221 45 Y HN 0.262 nan 8.280 nan 0.000 0.486 46 V N 3.610 123.478 119.914 -0.076 0.000 2.808 46 V HA 0.470 4.587 4.120 -0.005 0.000 0.308 46 V C -1.353 174.767 176.094 0.042 0.000 1.099 46 V CA -1.157 61.077 62.300 -0.109 0.000 0.920 46 V CB 2.029 33.672 31.823 -0.300 0.000 1.014 46 V HN 0.597 nan 8.190 nan 0.000 0.425 47 F N 2.271 122.183 119.950 -0.063 0.000 2.596 47 F HA 0.888 5.411 4.527 -0.005 0.000 0.311 47 F C -0.076 175.727 175.800 0.004 0.000 1.116 47 F CA -0.066 57.910 58.000 -0.040 0.000 0.957 47 F CB 2.221 41.203 39.000 -0.030 0.000 1.250 47 F HN 0.763 nan 8.300 nan 0.000 0.444 48 G N 2.369 110.481 108.800 -1.146 0.000 2.706 48 G HA2 0.494 4.451 3.960 -0.005 0.000 0.297 48 G HA3 0.494 4.451 3.960 -0.005 0.000 0.297 48 G C -1.949 172.301 174.900 -1.084 0.000 1.403 48 G CA -0.850 43.671 45.100 -0.965 0.000 0.954 48 G HN 0.746 nan 8.290 nan 0.000 0.500 49 S N -0.162 115.196 115.700 -0.571 0.000 2.578 49 S HA 0.711 5.178 4.470 -0.005 0.000 0.283 49 S C 1.217 175.787 174.600 -0.050 0.000 1.195 49 S CA 1.269 59.352 58.200 -0.196 0.000 1.050 49 S CB 0.643 63.883 63.200 0.066 0.000 1.012 49 S HN 2.455 nan 8.310 nan 0.000 0.511 50 G N 3.550 112.352 108.800 0.002 0.000 2.583 50 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.292 50 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.292 50 G C 0.434 175.395 174.900 0.101 0.000 1.203 50 G CA 0.949 46.071 45.100 0.037 0.000 0.987 50 G HN 0.902 nan 8.290 nan 0.000 0.554 51 H N 0.611 119.718 119.070 0.061 0.000 2.495 51 H HA 0.205 4.758 4.556 -0.005 0.000 0.287 51 H C 2.944 178.185 175.328 -0.144 0.000 1.033 51 H CA 1.526 57.563 56.048 -0.019 0.000 1.307 51 H CB 0.004 29.760 29.762 -0.009 0.000 1.401 51 H HN 0.286 nan 8.280 nan 0.000 0.555 52 S N 0.236 115.939 115.700 0.005 0.000 2.442 52 S HA -0.125 4.342 4.470 -0.005 0.000 0.236 52 S C 1.029 175.526 174.600 -0.172 0.000 1.007 52 S CA 0.344 58.500 58.200 -0.074 0.000 0.965 52 S CB -0.391 62.768 63.200 -0.068 0.000 0.773 52 S HN 0.661 nan 8.310 nan 0.000 0.504 56 A N 0.809 123.585 122.820 -0.073 0.000 1.877 56 A HA -0.184 4.133 4.320 -0.005 0.000 0.216 56 A C 1.997 179.580 177.584 -0.003 0.000 1.186 56 A CA 2.267 54.262 52.037 -0.071 0.000 0.620 56 A CB -0.528 18.417 19.000 -0.092 0.000 0.822 56 A HN 0.505 nan 8.150 nan 0.000 0.443 57 E N -0.836 119.385 120.200 0.036 0.000 2.118 57 E HA -0.251 4.096 4.350 -0.005 0.000 0.195 57 E C 2.028 178.693 176.600 0.110 0.000 0.992 57 E CA 1.340 57.812 56.400 0.119 0.000 0.804 57 E CB -0.100 29.661 29.700 0.103 0.000 0.741 57 E HN 0.682 nan 8.360 nan 0.000 0.458 58 E N 1.101 121.330 120.200 0.049 0.000 2.153 58 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 58 E C 1.617 178.252 176.600 0.058 0.000 0.988 58 E CA 1.095 57.519 56.400 0.041 0.000 0.811 58 E CB -0.068 29.644 29.700 0.021 0.000 0.746 58 E HN 0.494 nan 8.360 nan 0.000 0.466 59 I N -2.132 118.480 120.570 0.070 0.000 3.927 59 I HA 0.309 4.476 4.170 -0.005 0.000 0.332 59 I C -0.394 175.818 176.117 0.158 0.000 1.485 59 I CA -0.760 60.589 61.300 0.082 0.000 1.131 59 I CB 0.146 38.169 38.000 0.038 0.000 1.092 59 I HN -0.126 nan 8.210 nan 0.000 0.410 60 Y N 2.355 122.665 120.300 0.017 0.000 2.364 60 Y HA 0.444 4.991 4.550 -0.006 0.000 0.340 60 Y C 0.296 176.217 175.900 0.036 0.000 0.975 60 Y CA -1.274 56.851 58.100 0.042 0.000 1.089 60 Y CB 0.754 39.225 38.460 0.019 0.000 1.192 60 Y HN 0.196 nan 8.280 nan 0.000 0.454 61 N N 3.580 122.014 118.700 -0.443 0.000 2.688 61 N HA -0.264 4.473 4.740 -0.005 0.000 0.258 61 N C -1.121 174.125 175.510 -0.441 0.000 1.016 61 N CA 1.477 54.154 53.050 -0.620 0.000 0.747 61 N CB -0.707 37.173 38.487 -1.010 0.000 0.895 61 N HN 0.870 nan 8.380 nan 0.000 0.543 62 R N -2.182 118.215 120.500 -0.171 0.000 2.781 62 R HA 0.814 5.151 4.340 -0.005 0.000 0.269 62 R C -0.711 175.619 176.300 0.050 0.000 1.025 62 R CA -0.640 55.391 56.100 -0.115 0.000 0.914 62 R CB 0.742 31.015 30.300 -0.044 0.000 1.236 62 R HN 0.000 nan 8.270 nan 0.000 0.465 63 A N 0.487 123.318 122.820 0.018 0.000 2.546 63 A HA 0.401 4.718 4.320 -0.005 0.000 0.243 63 A C 1.380 179.032 177.584 0.114 0.000 1.063 63 A CA 0.997 53.086 52.037 0.088 0.000 0.757 63 A CB -0.861 18.162 19.000 0.037 0.000 0.991 63 A HN 1.603 nan 8.150 nan 0.000 0.503 64 G N 1.657 110.546 108.800 0.149 0.000 2.179 64 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.260 64 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.260 64 G C 0.816 175.792 174.900 0.128 0.000 0.977 64 G CA 0.562 45.728 45.100 0.110 0.000 0.641 64 G HN 1.983 nan 8.290 nan 0.000 0.533 65 G N -0.417 108.512 108.800 0.216 0.000 2.372 65 G HA2 0.625 4.582 3.960 -0.005 0.000 0.283 65 G HA3 0.625 4.582 3.960 -0.005 0.000 0.283 65 G C -0.059 174.921 174.900 0.133 0.000 1.177 65 G CA -0.300 44.941 45.100 0.234 0.000 0.842 65 G HN 0.940 nan 8.290 nan 0.000 0.503 66 L N 2.984 124.255 121.223 0.080 0.000 2.361 66 L HA 0.485 4.822 4.340 -0.005 0.000 0.278 66 L C 1.502 178.353 176.870 -0.033 0.000 1.113 66 L CA -0.036 54.793 54.840 -0.017 0.000 0.849 66 L CB 0.917 43.002 42.059 0.043 0.000 1.155 66 L HN 0.572 nan 8.230 nan 0.000 0.452 67 A N 5.466 128.132 122.820 -0.256 0.000 2.168 67 A HA 0.025 4.342 4.320 -0.005 0.000 0.215 67 A C 1.594 179.193 177.584 0.025 0.000 1.152 67 A CA 0.862 52.783 52.037 -0.193 0.000 0.716 67 A CB -0.566 18.151 19.000 -0.472 0.000 0.794 67 A HN 0.779 nan 8.150 nan 0.000 0.465 68 L N 0.075 121.273 121.223 -0.042 0.000 2.611 68 L HA 0.103 4.440 4.340 -0.005 0.000 0.229 68 L C -0.234 176.670 176.870 0.056 0.000 1.137 68 L CA -0.238 54.609 54.840 0.013 0.000 0.901 68 L CB 0.414 42.448 42.059 -0.042 0.000 1.098 68 L HN 0.066 nan 8.230 nan 0.000 0.456 69 V N -0.052 119.927 119.914 0.108 0.000 2.432 69 V HA 0.168 4.285 4.120 -0.005 0.000 0.271 69 V C 0.289 176.468 176.094 0.142 0.000 1.046 69 V CA -0.009 62.332 62.300 0.068 0.000 0.945 69 V CB 1.155 33.028 31.823 0.084 0.000 0.992 69 V HN 0.109 nan 8.190 nan 0.000 0.471 70 T N 4.937 119.436 114.554 -0.091 0.000 2.791 70 T HA 0.613 4.960 4.350 -0.005 0.000 0.288 70 T C 0.140 174.669 174.700 -0.285 0.000 0.999 70 T CA -0.246 61.787 62.100 -0.112 0.000 0.952 70 T CB 1.393 70.202 68.868 -0.099 0.000 0.938 70 T HN 0.864 nan 8.240 nan 0.000 0.444 71 A N 4.014 126.427 122.820 -0.678 0.000 2.363 71 A HA 0.668 4.985 4.320 -0.005 0.000 0.270 71 A C 0.041 177.407 177.584 -0.364 0.000 1.121 71 A CA -0.524 51.208 52.037 -0.509 0.000 0.800 71 A CB -0.028 18.592 19.000 -0.633 0.000 1.052 71 A HN 0.897 nan 8.150 nan 0.000 0.493 72 I N 2.900 123.351 120.570 -0.199 0.000 2.307 72 I HA 0.232 4.399 4.170 -0.005 0.000 0.289 72 I C -0.648 175.452 176.117 -0.028 0.000 1.021 72 I CA 0.118 61.279 61.300 -0.231 0.000 1.224 72 I CB 0.830 38.666 38.000 -0.274 0.000 1.376 72 I HN 0.489 nan 8.210 nan 0.000 0.470 73 L N 8.601 129.798 121.223 -0.043 0.000 2.594 73 L HA 0.348 4.685 4.340 -0.005 0.000 0.245 73 L C -2.336 174.504 176.870 -0.050 0.000 1.460 73 L CA -1.529 53.289 54.840 -0.036 0.000 0.865 73 L CB 0.678 42.722 42.059 -0.024 0.000 1.131 73 L HN 0.367 nan 8.230 nan 0.000 0.506 74 P HA 0.172 nan 4.420 nan 0.000 0.270 74 P C -2.108 175.138 177.300 -0.090 0.000 1.242 74 P CA -1.183 61.819 63.100 -0.164 0.000 0.768 74 P CB 0.483 31.915 31.700 -0.448 0.000 0.820 75 P HA -0.161 nan 4.420 nan 0.000 0.222 75 P C 1.273 178.479 177.300 -0.156 0.000 1.147 75 P CA 1.063 64.123 63.100 -0.066 0.000 0.790 75 P CB -0.067 31.660 31.700 0.045 0.000 0.780 76 E N -0.447 119.712 120.200 -0.067 0.000 2.338 76 E HA -0.078 4.269 4.350 -0.005 0.000 0.197 76 E C 0.617 177.192 176.600 -0.041 0.000 1.007 76 E CA 0.711 57.087 56.400 -0.040 0.000 0.849 76 E CB -0.460 29.269 29.700 0.049 0.000 0.774 76 E HN 0.282 nan 8.360 nan 0.000 0.506 80 H N -0.357 118.663 119.070 -0.084 0.000 2.562 80 H HA 0.245 4.798 4.556 -0.005 0.000 0.267 80 H C 1.101 176.407 175.328 -0.038 0.000 0.959 80 H CA 0.570 56.588 56.048 -0.050 0.000 1.204 80 H CB 0.477 30.211 29.762 -0.047 0.000 1.430 80 H HN 0.398 nan 8.280 nan 0.000 0.545 81 E N 1.356 121.323 120.200 -0.388 0.000 2.015 81 E HA 0.032 4.379 4.350 -0.005 0.000 0.191 81 E C 0.168 176.724 176.600 -0.074 0.000 0.991 81 E CA 0.793 57.080 56.400 -0.188 0.000 0.802 81 E CB 0.343 29.904 29.700 -0.231 0.000 0.759 81 E HN 0.447 nan 8.360 nan 0.000 0.447 82 R N 0.040 120.485 120.500 -0.092 0.000 2.663 82 R HA 0.347 4.684 4.340 -0.005 0.000 0.267 82 R C -2.901 173.356 176.300 -0.071 0.000 1.038 82 R CA -1.883 54.186 56.100 -0.052 0.000 0.886 82 R CB 0.999 31.279 30.300 -0.033 0.000 1.249 82 R HN -0.101 nan 8.270 nan 0.000 0.463 83 P HA 0.146 nan 4.420 nan 0.000 0.271 83 P C -0.474 176.752 177.300 -0.124 0.000 1.218 83 P CA -0.168 62.895 63.100 -0.063 0.000 0.780 83 P CB 0.392 32.076 31.700 -0.027 0.000 0.901 84 N N -0.235 118.360 118.700 -0.175 0.000 2.936 84 N HA -0.216 4.521 4.740 -0.005 0.000 0.236 84 N C 1.101 176.278 175.510 -0.554 0.000 0.930 84 N CA 1.569 54.402 53.050 -0.361 0.000 0.966 84 N CB -1.307 36.916 38.487 -0.440 0.000 1.090 84 N HN 0.556 nan 8.380 nan 0.000 0.592 85 K N 1.365 121.578 120.400 -0.312 0.000 2.057 85 K HA -0.086 4.231 4.320 -0.005 0.000 0.207 85 K C 2.002 178.519 176.600 -0.138 0.000 1.049 85 K CA 1.994 58.161 56.287 -0.199 0.000 0.931 85 K CB -0.073 32.372 32.500 -0.091 0.000 0.714 85 K HN 0.413 nan 8.250 nan 0.000 0.440 86 S N -0.389 115.234 115.700 -0.128 0.000 2.399 86 S HA -0.125 4.342 4.470 -0.005 0.000 0.231 86 S C 1.903 176.490 174.600 -0.021 0.000 1.022 86 S CA 1.647 59.815 58.200 -0.053 0.000 0.983 86 S CB -0.675 62.490 63.200 -0.058 0.000 0.803 86 S HN 0.309 nan 8.310 nan 0.000 0.480 87 T N 1.452 115.945 114.554 -0.101 0.000 2.708 87 T HA -0.041 4.306 4.350 -0.005 0.000 0.266 87 T C 1.479 176.243 174.700 0.107 0.000 1.037 87 T CA 1.577 63.657 62.100 -0.034 0.000 1.146 87 T CB -0.511 68.283 68.868 -0.123 0.000 0.865 87 T HN 0.463 nan 8.240 nan 0.000 0.435 88 Y N 0.980 121.307 120.300 0.045 0.000 2.114 88 Y HA 0.057 4.604 4.550 -0.005 0.000 0.284 88 Y C 2.207 178.136 175.900 0.047 0.000 1.143 88 Y CA -0.119 58.005 58.100 0.041 0.000 1.135 88 Y CB -1.233 37.246 38.460 0.031 0.000 0.980 88 Y HN 0.103 nan 8.280 nan 0.000 0.499 89 L N 0.301 121.650 121.223 0.210 0.000 2.275 89 L HA -0.124 4.213 4.340 -0.005 0.000 0.215 89 L C 2.257 179.214 176.870 0.145 0.000 1.119 89 L CA 1.384 56.317 54.840 0.154 0.000 0.790 89 L CB -0.870 41.269 42.059 0.134 0.000 0.919 89 L HN 0.266 nan 8.230 nan 0.000 0.443 90 E N -0.148 120.140 120.200 0.147 0.000 2.338 90 E HA -0.183 4.164 4.350 -0.005 0.000 0.197 90 E C 1.682 178.363 176.600 0.134 0.000 1.007 90 E CA 0.543 57.035 56.400 0.152 0.000 0.849 90 E CB 0.166 29.949 29.700 0.138 0.000 0.774 90 E HN 0.439 nan 8.360 nan 0.000 0.506 91 R N -0.213 120.361 120.500 0.124 0.000 2.334 91 R HA 0.269 4.606 4.340 -0.005 0.000 0.216 91 R C 0.111 176.455 176.300 0.073 0.000 0.905 91 R CA -0.111 56.050 56.100 0.101 0.000 1.064 91 R CB 0.553 30.913 30.300 0.099 0.000 1.046 91 R HN 0.095 nan 8.270 nan 0.000 0.508 92 I N 1.742 122.353 120.570 0.069 0.000 2.331 92 I HA 0.076 4.243 4.170 -0.005 0.000 0.292 92 I C 0.292 176.415 176.117 0.009 0.000 0.998 92 I CA -0.434 60.886 61.300 0.034 0.000 1.267 92 I CB 1.356 39.377 38.000 0.035 0.000 1.386 92 I HN -0.009 nan 8.210 nan 0.000 0.476 93 E N 4.644 124.839 120.200 -0.009 0.000 2.376 93 E HA 0.218 4.565 4.350 -0.005 0.000 0.266 93 E C 0.909 177.472 176.600 -0.063 0.000 1.009 93 E CA 0.647 57.029 56.400 -0.030 0.000 0.902 93 E CB 0.796 30.473 29.700 -0.039 0.000 0.972 93 E HN 0.977 nan 8.360 nan 0.000 0.439 94 G N 2.499 111.244 108.800 -0.091 0.000 2.232 94 G HA2 -0.291 3.665 3.960 -0.005 0.000 0.226 94 G HA3 -0.291 3.665 3.960 -0.005 0.000 0.226 94 G C 0.870 175.633 174.900 -0.228 0.000 0.996 94 G CA 0.144 45.166 45.100 -0.130 0.000 0.626 94 G HN 0.495 nan 8.290 nan 0.000 0.509 95 L N 1.016 122.068 121.223 -0.284 0.000 2.017 95 L HA -0.043 4.294 4.340 -0.005 0.000 0.208 95 L C 2.982 179.273 176.870 -0.966 0.000 1.073 95 L CA 2.041 56.519 54.840 -0.604 0.000 0.745 95 L CB -0.664 41.139 42.059 -0.427 0.000 0.894 95 L HN 0.310 nan 8.230 nan 0.000 0.432 96 S N -0.279 115.104 115.700 -0.527 0.000 2.382 96 S HA -0.175 4.292 4.470 -0.005 0.000 0.228 96 S C 1.911 176.344 174.600 -0.279 0.000 1.027 96 S CA 1.211 59.188 58.200 -0.371 0.000 0.991 96 S CB -0.129 62.937 63.200 -0.222 0.000 0.823 96 S HN 0.333 nan 8.310 nan 0.000 0.469 97 K N 1.250 121.504 120.400 -0.243 0.000 2.032 97 K HA -0.040 4.277 4.320 -0.005 0.000 0.209 97 K C 2.446 178.950 176.600 -0.161 0.000 1.048 97 K CA 1.603 57.790 56.287 -0.168 0.000 0.927 97 K CB -0.262 32.156 32.500 -0.137 0.000 0.712 97 K HN 0.191 nan 8.250 nan 0.000 0.441 98 S N 0.268 115.828 115.700 -0.233 0.000 2.368 98 S HA -0.123 4.344 4.470 -0.005 0.000 0.224 98 S C 1.805 176.381 174.600 -0.041 0.000 1.029 98 S CA 1.128 59.227 58.200 -0.168 0.000 0.988 98 S CB -0.338 62.728 63.200 -0.222 0.000 0.838 98 S HN 0.233 nan 8.310 nan 0.000 0.462 99 Y N 1.700 121.963 120.300 -0.062 0.000 2.224 99 Y HA 0.029 4.575 4.550 -0.005 0.000 0.289 99 Y C 2.082 177.983 175.900 0.001 0.000 1.146 99 Y CA -0.066 58.026 58.100 -0.014 0.000 1.182 99 Y CB -0.983 37.417 38.460 -0.100 0.000 0.983 99 Y HN 0.185 nan 8.280 nan 0.000 0.524 100 L N -0.374 120.876 121.223 0.045 0.000 2.109 100 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 100 L C 2.517 179.357 176.870 -0.050 0.000 1.086 100 L CA 1.291 56.099 54.840 -0.052 0.000 0.760 100 L CB -0.381 41.617 42.059 -0.102 0.000 0.910 100 L HN 0.110 nan 8.230 nan 0.000 0.437 101 K N 0.619 120.996 120.400 -0.038 0.000 2.025 101 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 101 K C 2.149 178.720 176.600 -0.048 0.000 1.049 101 K CA 1.160 57.420 56.287 -0.045 0.000 0.933 101 K CB -0.044 32.427 32.500 -0.048 0.000 0.714 101 K HN 0.168 nan 8.250 nan 0.000 0.438 102 L N 0.158 121.359 121.223 -0.038 0.000 2.131 102 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 102 L C 1.968 178.688 176.870 -0.251 0.000 1.092 102 L CA 1.017 55.785 54.840 -0.120 0.000 0.759 102 L CB -0.288 41.715 42.059 -0.093 0.000 0.903 102 L HN 0.354 nan 8.230 nan 0.000 0.435 103 H N -0.281 118.751 119.070 -0.063 0.000 2.551 103 H HA 0.110 4.663 4.556 -0.006 0.000 0.271 103 H C 0.310 175.571 175.328 -0.111 0.000 0.984 103 H CA -0.004 55.992 56.048 -0.086 0.000 1.164 103 H CB 0.373 30.033 29.762 -0.170 0.000 1.437 103 H HN 0.366 nan 8.280 nan 0.000 0.550 104 Q N 0.368 120.148 119.800 -0.033 0.000 2.435 104 Q HA -0.143 4.194 4.340 -0.005 0.000 0.312 104 Q C -0.320 175.663 176.000 -0.030 0.000 1.333 104 Q CA 0.046 55.834 55.803 -0.025 0.000 0.883 104 Q CB -1.493 27.247 28.738 0.003 0.000 1.170 104 Q HN 0.114 nan 8.270 nan 0.000 0.443 105 V N 0.903 120.728 119.914 -0.147 0.000 2.655 105 V HA 0.216 4.333 4.120 -0.005 0.000 0.300 105 V C 1.099 177.169 176.094 -0.039 0.000 1.044 105 V CA 1.028 63.212 62.300 -0.194 0.000 1.095 105 V CB 1.054 32.672 31.823 -0.342 0.000 0.952 105 V HN 0.521 nan 8.190 nan 0.000 0.485 106 T N 0.718 115.297 114.554 0.042 0.000 2.858 106 T HA 0.333 4.680 4.350 -0.005 0.000 0.285 106 T C 0.735 175.467 174.700 0.053 0.000 1.052 106 T CA -0.368 61.759 62.100 0.045 0.000 1.009 106 T CB 1.377 70.283 68.868 0.062 0.000 1.241 106 T HN 0.579 nan 8.240 nan 0.000 0.542 107 N N -0.194 118.529 118.700 0.038 0.000 2.571 107 N HA -0.010 4.726 4.740 -0.005 0.000 0.189 107 N C 0.882 176.417 175.510 0.042 0.000 1.154 107 N CA 0.389 53.459 53.050 0.033 0.000 0.907 107 N CB -0.367 38.132 38.487 0.020 0.000 0.977 107 N HN 0.680 nan 8.380 nan 0.000 0.449 108 K N -0.701 119.733 120.400 0.058 0.000 2.367 108 K HA 0.101 4.418 4.320 -0.005 0.000 0.194 108 K C -0.439 176.204 176.600 0.071 0.000 1.027 108 K CA -0.006 56.313 56.287 0.054 0.000 1.075 108 K CB 0.379 32.913 32.500 0.057 0.000 0.845 108 K HN 0.254 nan 8.250 nan 0.000 0.529 109 D N 0.430 120.898 120.400 0.112 0.000 2.437 109 D HA 0.282 4.919 4.640 -0.005 0.000 0.259 109 D C -0.280 176.106 176.300 0.142 0.000 1.118 109 D CA -0.447 53.654 54.000 0.169 0.000 1.017 109 D CB 1.881 42.881 40.800 0.332 0.000 1.120 109 D HN -0.309 nan 8.370 nan 0.000 0.541 110 V N 0.853 120.878 119.914 0.185 0.000 2.769 110 V HA 0.547 4.664 4.120 -0.005 0.000 0.312 110 V C 0.093 176.422 176.094 0.392 0.000 1.061 110 V CA -0.762 61.644 62.300 0.177 0.000 0.931 110 V CB 2.172 33.975 31.823 -0.033 0.000 1.010 110 V HN 0.455 nan 8.190 nan 0.000 0.433 114 I N 4.768 125.395 120.570 0.095 0.000 2.362 114 I HA 0.621 4.788 4.170 -0.005 0.000 0.289 114 I C -0.025 176.109 176.117 0.028 0.000 0.994 114 I CA -0.132 61.193 61.300 0.042 0.000 1.158 114 I CB 1.823 39.818 38.000 -0.008 0.000 1.315 114 I HN 0.484 nan 8.210 nan 0.000 0.451 115 S N 4.759 120.487 115.700 0.047 0.000 2.592 115 S HA 0.347 4.814 4.470 -0.005 0.000 0.275 115 S C 0.327 174.933 174.600 0.010 0.000 1.169 115 S CA -0.707 57.513 58.200 0.033 0.000 0.958 115 S CB 0.910 64.150 63.200 0.066 0.000 1.095 115 S HN 0.662 nan 8.310 nan 0.000 0.471 116 N N 2.199 120.882 118.700 -0.030 0.000 2.142 116 N HA -0.109 4.628 4.740 -0.005 0.000 0.186 116 N C 1.825 177.221 175.510 -0.191 0.000 1.023 116 N CA 1.824 54.830 53.050 -0.072 0.000 0.852 116 N CB -0.004 38.445 38.487 -0.063 0.000 0.998 116 N HN 0.752 nan 8.380 nan 0.000 0.424 117 S N -0.669 114.849 115.700 -0.304 0.000 2.439 117 S HA 0.119 4.586 4.470 -0.005 0.000 0.224 117 S C 1.495 176.061 174.600 -0.057 0.000 1.029 117 S CA 0.830 58.794 58.200 -0.394 0.000 0.946 117 S CB 0.072 63.009 63.200 -0.438 0.000 0.797 117 S HN 0.365 nan 8.310 nan 0.000 0.504 118 G N 2.901 111.702 108.800 0.002 0.000 2.283 118 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.280 118 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.280 118 G C 0.722 175.674 174.900 0.086 0.000 1.029 118 G CA 0.718 45.865 45.100 0.078 0.000 0.840 118 G HN 0.858 nan 8.290 nan 0.000 0.505 119 R N -1.598 118.946 120.500 0.073 0.000 2.373 119 R HA 0.210 4.546 4.340 -0.005 0.000 0.221 119 R C 0.482 176.848 176.300 0.110 0.000 0.893 119 R CA -0.146 56.011 56.100 0.094 0.000 1.049 119 R CB 0.209 30.566 30.300 0.096 0.000 1.119 119 R HN 0.285 nan 8.270 nan 0.000 0.535 120 N N 0.758 119.521 118.700 0.104 0.000 2.458 120 N HA 0.103 4.840 4.740 -0.005 0.000 0.271 120 N C 0.257 175.851 175.510 0.140 0.000 1.210 120 N CA -0.126 52.997 53.050 0.122 0.000 0.978 120 N CB 1.551 40.106 38.487 0.113 0.000 1.206 120 N HN -0.096 nan 8.380 nan 0.000 0.536 121 T N 0.448 115.099 114.554 0.161 0.000 2.746 121 T HA -0.070 4.277 4.350 -0.005 0.000 0.267 121 T C 1.996 176.777 174.700 0.135 0.000 1.039 121 T CA 0.877 63.107 62.100 0.217 0.000 1.142 121 T CB -0.023 68.943 68.868 0.164 0.000 0.866 121 T HN 0.198 nan 8.240 nan 0.000 0.444 122 V N 2.767 122.754 119.914 0.122 0.000 2.233 122 V HA -0.137 3.980 4.120 -0.005 0.000 0.247 122 V C -0.333 175.816 176.094 0.093 0.000 1.050 122 V CA 1.993 64.359 62.300 0.111 0.000 1.010 122 V CB -1.323 30.624 31.823 0.206 0.000 0.637 122 V HN 0.413 nan 8.190 nan 0.000 0.444 123 P HA -0.053 nan 4.420 nan 0.000 0.219 123 P C 1.821 179.136 177.300 0.026 0.000 1.150 123 P CA 1.266 64.463 63.100 0.161 0.000 0.814 123 P CB -0.016 31.801 31.700 0.194 0.000 0.787 124 V N 0.515 120.401 119.914 -0.047 0.000 2.379 124 V HA -0.123 3.994 4.120 -0.005 0.000 0.245 124 V C 1.927 177.779 176.094 -0.405 0.000 1.044 124 V CA 1.015 63.177 62.300 -0.229 0.000 1.036 124 V CB -1.053 30.563 31.823 -0.345 0.000 0.664 124 V HN 0.223 nan 8.190 nan 0.000 0.453 128 I N 0.563 120.907 120.570 -0.376 0.000 2.142 128 I HA -0.188 3.979 4.170 -0.005 0.000 0.240 128 I C 2.430 178.425 176.117 -0.204 0.000 1.078 128 I CA 2.102 63.147 61.300 -0.425 0.000 1.343 128 I CB -0.026 37.649 38.000 -0.543 0.000 1.046 128 I HN 0.523 nan 8.210 nan 0.000 0.405 129 E N 0.912 121.010 120.200 -0.170 0.000 2.106 129 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 129 E C 2.185 178.733 176.600 -0.086 0.000 0.984 129 E CA 1.445 57.777 56.400 -0.114 0.000 0.806 129 E CB -0.028 29.603 29.700 -0.115 0.000 0.750 129 E HN 0.276 nan 8.360 nan 0.000 0.458 130 S N 0.234 115.884 115.700 -0.083 0.000 2.356 130 S HA -0.101 4.366 4.470 -0.005 0.000 0.223 130 S C 1.900 176.485 174.600 -0.025 0.000 1.032 130 S CA 1.159 59.330 58.200 -0.048 0.000 1.005 130 S CB -0.223 62.961 63.200 -0.026 0.000 0.867 130 S HN 0.286 nan 8.310 nan 0.000 0.449 131 R N 1.355 121.839 120.500 -0.026 0.000 2.096 131 R HA 0.019 4.356 4.340 -0.005 0.000 0.235 131 R C 1.879 178.172 176.300 -0.012 0.000 1.127 131 R CA 1.214 57.311 56.100 -0.005 0.000 0.968 131 R CB -0.474 29.833 30.300 0.012 0.000 0.861 131 R HN 0.325 nan 8.270 nan 0.000 0.440 132 N N 1.018 119.699 118.700 -0.031 0.000 2.149 132 N HA -0.137 4.600 4.740 -0.005 0.000 0.188 132 N C 1.774 177.272 175.510 -0.021 0.000 1.019 132 N CA 1.183 54.216 53.050 -0.028 0.000 0.857 132 N CB -0.164 38.297 38.487 -0.043 0.000 0.997 132 N HN 0.227 nan 8.380 nan 0.000 0.426 133 I N -0.839 119.716 120.570 -0.025 0.000 2.353 133 I HA -0.080 4.087 4.170 -0.005 0.000 0.248 133 I C 1.467 177.581 176.117 -0.005 0.000 1.119 133 I CA 1.185 62.474 61.300 -0.019 0.000 1.417 133 I CB -0.047 37.937 38.000 -0.027 0.000 1.078 133 I HN 0.308 nan 8.210 nan 0.000 0.421 134 G N 0.119 108.919 108.800 0.000 0.000 2.227 134 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.168 134 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.168 134 G C 0.334 175.246 174.900 0.020 0.000 1.006 134 G CA -0.208 44.898 45.100 0.010 0.000 0.684 134 G HN 0.517 nan 8.290 nan 0.000 0.489 135 A N 0.636 123.471 122.820 0.024 0.000 2.386 135 A HA 0.611 4.928 4.320 -0.005 0.000 0.248 135 A C 0.638 178.247 177.584 0.042 0.000 1.082 135 A CA 0.105 52.169 52.037 0.045 0.000 0.789 135 A CB 0.454 19.489 19.000 0.058 0.000 1.025 135 A HN 0.170 nan 8.150 nan 0.000 0.490 136 K N 0.690 121.118 120.400 0.047 0.000 2.270 136 K HA 0.410 4.727 4.320 -0.005 0.000 0.276 136 K C -0.835 175.806 176.600 0.067 0.000 1.023 136 K CA -0.141 56.170 56.287 0.041 0.000 0.955 136 K CB 1.288 33.797 32.500 0.015 0.000 0.975 136 K HN 0.355 nan 8.250 nan 0.000 0.471 137 V N 4.887 124.842 119.914 0.068 0.000 2.487 137 V HA 0.421 4.538 4.120 -0.005 0.000 0.298 137 V C 0.086 176.239 176.094 0.099 0.000 1.028 137 V CA -0.809 61.547 62.300 0.095 0.000 0.860 137 V CB 1.421 33.296 31.823 0.087 0.000 0.991 137 V HN 0.559 nan 8.190 nan 0.000 0.427 138 I N 4.058 124.707 120.570 0.131 0.000 2.377 138 I HA 0.769 4.936 4.170 -0.005 0.000 0.293 138 I C 0.476 176.681 176.117 0.147 0.000 0.987 138 I CA -0.281 61.098 61.300 0.132 0.000 1.185 138 I CB 1.792 39.883 38.000 0.151 0.000 1.341 138 I HN 0.712 nan 8.210 nan 0.000 0.455 145 H N 0.649 119.717 119.070 -0.005 0.000 2.372 145 H HA 0.142 4.695 4.556 -0.005 0.000 0.301 145 H C 2.076 177.427 175.328 0.038 0.000 1.065 145 H CA 1.742 57.802 56.048 0.020 0.000 1.364 145 H CB 0.482 30.263 29.762 0.032 0.000 1.406 145 H HN 0.089 nan 8.280 nan 0.000 0.521 146 S N -0.159 115.675 115.700 0.223 0.000 2.383 146 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 146 S C 1.943 176.670 174.600 0.210 0.000 1.026 146 S CA 1.314 59.632 58.200 0.196 0.000 0.981 146 S CB -0.085 63.229 63.200 0.189 0.000 0.818 146 S HN 0.548 nan 8.310 nan 0.000 0.472 147 Q N 0.043 119.908 119.800 0.109 0.000 2.311 147 Q HA -0.031 4.306 4.340 -0.005 0.000 0.203 147 Q C 2.221 178.277 176.000 0.093 0.000 0.954 147 Q CA 0.891 56.751 55.803 0.095 0.000 0.885 147 Q CB -0.015 28.716 28.738 -0.012 0.000 0.963 147 Q HN 0.390 nan 8.270 nan 0.000 0.471 148 K N 0.447 120.898 120.400 0.086 0.000 2.243 148 K HA 0.025 4.342 4.320 -0.005 0.000 0.201 148 K C 0.748 177.394 176.600 0.076 0.000 1.051 148 K CA 0.652 56.972 56.287 0.055 0.000 0.970 148 K CB -0.179 32.326 32.500 0.008 0.000 0.755 148 K HN 0.272 nan 8.250 nan 0.000 0.465 149 V N 0.257 120.249 119.914 0.131 0.000 2.837 149 V HA 0.607 4.724 4.120 -0.005 0.000 0.310 149 V C 0.149 176.314 176.094 0.119 0.000 1.059 149 V CA -0.422 61.959 62.300 0.135 0.000 1.004 149 V CB 1.127 33.075 31.823 0.208 0.000 1.045 149 V HN 0.418 nan 8.190 nan 0.000 0.465 150 T N 0.809 115.421 114.554 0.096 0.000 2.913 150 T HA 0.462 4.809 4.350 -0.005 0.000 0.287 150 T C 0.316 175.072 174.700 0.093 0.000 1.008 150 T CA -0.004 62.146 62.100 0.084 0.000 1.067 150 T CB 1.293 70.200 68.868 0.064 0.000 0.996 150 T HN 1.228 nan 8.240 nan 0.000 0.513 151 S N 0.473 116.226 115.700 0.088 0.000 2.565 151 S HA 0.236 4.703 4.470 -0.005 0.000 0.276 151 S C 1.012 175.674 174.600 0.104 0.000 1.326 151 S CA -0.741 57.521 58.200 0.103 0.000 1.045 151 S CB 0.357 63.623 63.200 0.109 0.000 0.918 151 S HN 0.752 nan 8.310 nan 0.000 0.505 152 R N 1.104 121.675 120.500 0.119 0.000 2.334 152 R HA 0.130 4.467 4.340 -0.005 0.000 0.216 152 R C 0.142 176.511 176.300 0.115 0.000 0.905 152 R CA -0.041 56.120 56.100 0.101 0.000 1.064 152 R CB -0.033 30.323 30.300 0.094 0.000 1.046 152 R HN 0.760 nan 8.270 nan 0.000 0.508 153 H N 1.396 120.497 119.070 0.051 0.000 2.562 153 H HA 0.029 4.582 4.556 -0.005 0.000 0.352 153 H C 1.256 176.609 175.328 0.041 0.000 1.125 153 H CA -0.014 56.061 56.048 0.045 0.000 1.379 153 H CB 1.155 30.951 29.762 0.057 0.000 1.464 153 H HN -0.074 nan 8.280 nan 0.000 0.563 154 K N 1.380 121.462 120.400 -0.530 0.000 2.360 154 K HA -0.135 4.182 4.320 -0.005 0.000 0.201 154 K C 1.346 177.904 176.600 -0.071 0.000 1.046 154 K CA 1.485 57.611 56.287 -0.270 0.000 0.945 154 K CB 0.040 32.354 32.500 -0.310 0.000 0.750 154 K HN 0.499 nan 8.250 nan 0.000 0.464 155 S N -0.026 115.751 115.700 0.128 0.000 2.561 155 S HA 0.129 4.596 4.470 -0.005 0.000 0.225 155 S C 1.580 176.289 174.600 0.182 0.000 0.977 155 S CA 0.201 58.550 58.200 0.250 0.000 0.926 155 S CB -0.269 63.212 63.200 0.467 0.000 0.769 155 S HN 0.622 nan 8.310 nan 0.000 0.533 156 G N 0.851 109.748 108.800 0.161 0.000 2.180 156 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.263 156 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.263 156 G C -0.007 174.939 174.900 0.076 0.000 0.989 156 G CA 0.870 46.030 45.100 0.100 0.000 0.692 156 G HN 0.631 nan 8.290 nan 0.000 0.526 157 K N -0.543 119.925 120.400 0.113 0.000 2.258 157 K HA 0.733 5.050 4.320 -0.005 0.000 0.236 157 K C 0.249 176.863 176.600 0.023 0.000 1.008 157 K CA -0.872 55.399 56.287 -0.026 0.000 0.869 157 K CB 1.471 33.819 32.500 -0.253 0.000 1.171 157 K HN 0.148 nan 8.250 nan 0.000 0.447 158 K N 0.603 120.912 120.400 -0.153 0.000 2.295 158 K HA 0.221 4.538 4.320 -0.005 0.000 0.239 158 K C 0.625 177.158 176.600 -0.112 0.000 0.991 158 K CA -0.751 55.482 56.287 -0.091 0.000 0.845 158 K CB 1.280 33.731 32.500 -0.081 0.000 1.197 158 K HN 0.277 nan 8.250 nan 0.000 0.441 159 L N 1.821 123.066 121.223 0.036 0.000 1.990 159 L HA -0.251 4.085 4.340 -0.005 0.000 0.213 159 L C 2.253 179.173 176.870 0.083 0.000 1.072 159 L CA 1.947 56.853 54.840 0.110 0.000 0.755 159 L CB -0.813 41.324 42.059 0.130 0.000 0.889 159 L HN 0.830 nan 8.230 nan 0.000 0.432 160 Y N -0.556 119.779 120.300 0.058 0.000 2.333 160 Y HA -0.098 4.449 4.550 -0.005 0.000 0.290 160 Y C 1.977 177.875 175.900 -0.003 0.000 1.144 160 Y CA 1.303 59.424 58.100 0.035 0.000 1.228 160 Y CB -1.308 37.164 38.460 0.020 0.000 0.985 160 Y HN 0.392 nan 8.280 nan 0.000 0.542 161 E N -0.798 118.993 120.200 -0.681 0.000 2.418 161 E HA -0.115 4.232 4.350 -0.005 0.000 0.197 161 E C 0.343 176.685 176.600 -0.430 0.000 1.026 161 E CA 0.721 56.740 56.400 -0.635 0.000 0.862 161 E CB -0.137 29.047 29.700 -0.859 0.000 0.799 161 E HN 0.632 nan 8.360 nan 0.000 0.518 162 Y N -0.564 119.665 120.300 -0.119 0.000 2.557 162 Y HA 0.366 4.913 4.550 -0.005 0.000 0.247 162 Y C 0.420 176.309 175.900 -0.019 0.000 1.164 162 Y CA -0.510 57.549 58.100 -0.068 0.000 1.218 162 Y CB 0.777 39.184 38.460 -0.088 0.000 1.210 162 Y HN -0.106 nan 8.280 nan 0.000 0.529 163 A N -0.332 122.568 122.820 0.133 0.000 2.306 163 A HA 0.363 4.680 4.320 -0.005 0.000 0.330 163 A C 0.669 178.306 177.584 0.087 0.000 1.146 163 A CA -0.432 51.675 52.037 0.116 0.000 0.827 163 A CB 0.732 19.808 19.000 0.127 0.000 1.178 163 A HN 0.235 nan 8.150 nan 0.000 0.490 164 D N -0.302 120.142 120.400 0.074 0.000 2.194 164 D HA 0.067 4.704 4.640 -0.005 0.000 0.204 164 D C 0.015 176.345 176.300 0.050 0.000 0.964 164 D CA 1.559 55.591 54.000 0.053 0.000 0.846 164 D CB 0.322 41.145 40.800 0.040 0.000 0.962 164 D HN 0.210 nan 8.370 nan 0.000 0.490 165 V N 0.979 120.930 119.914 0.062 0.000 2.808 165 V HA 0.267 4.384 4.120 -0.005 0.000 0.308 165 V C -0.365 175.775 176.094 0.077 0.000 1.099 165 V CA -0.852 61.483 62.300 0.058 0.000 0.920 165 V CB 2.976 34.825 31.823 0.044 0.000 1.014 165 V HN -0.274 nan 8.190 nan 0.000 0.425 166 V N 5.251 125.208 119.914 0.073 0.000 2.417 166 V HA 0.525 4.642 4.120 -0.005 0.000 0.291 166 V C -0.381 175.744 176.094 0.052 0.000 1.024 166 V CA -0.553 61.794 62.300 0.078 0.000 0.861 166 V CB 1.687 33.562 31.823 0.087 0.000 0.985 166 V HN 0.642 nan 8.190 nan 0.000 0.436 167 L N 3.812 125.069 121.223 0.056 0.000 2.265 167 L HA 0.500 4.837 4.340 -0.005 0.000 0.289 167 L C -0.311 176.578 176.870 0.032 0.000 1.033 167 L CA -0.378 54.487 54.840 0.043 0.000 0.814 167 L CB 1.366 43.455 42.059 0.050 0.000 1.203 167 L HN 0.558 nan 8.230 nan 0.000 0.423 168 D N 2.481 122.890 120.400 0.015 0.000 2.347 168 D HA 0.040 4.677 4.640 -0.005 0.000 0.235 168 D C 1.006 177.310 176.300 0.007 0.000 1.149 168 D CA -0.336 53.663 54.000 -0.002 0.000 0.850 168 D CB 0.906 41.690 40.800 -0.027 0.000 1.061 168 D HN 0.509 nan 8.370 nan 0.000 0.487 169 N N 3.358 122.066 118.700 0.014 0.000 2.573 169 N HA -0.030 4.707 4.740 -0.005 0.000 0.187 169 N C 1.489 176.986 175.510 -0.023 0.000 1.107 169 N CA 0.867 53.926 53.050 0.015 0.000 0.918 169 N CB -0.197 38.309 38.487 0.032 0.000 0.966 169 N HN 0.518 nan 8.380 nan 0.000 0.448 170 G N -1.243 107.538 108.800 -0.032 0.000 2.189 170 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.267 170 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.267 170 G C 0.303 175.167 174.900 -0.060 0.000 0.975 170 G CA 0.434 45.496 45.100 -0.065 0.000 0.644 170 G HN 0.905 nan 8.290 nan 0.000 0.537 171 A N 1.488 124.299 122.820 -0.015 0.000 2.520 171 A HA 0.579 4.896 4.320 -0.005 0.000 0.245 171 A C -0.825 176.790 177.584 0.051 0.000 1.072 171 A CA -0.199 51.853 52.037 0.025 0.000 0.761 171 A CB 0.282 19.325 19.000 0.072 0.000 1.004 171 A HN 0.330 nan 8.150 nan 0.000 0.499 172 P HA 0.119 nan 4.420 nan 0.000 0.269 172 P C -0.102 177.235 177.300 0.062 0.000 1.215 172 P CA -0.152 62.987 63.100 0.064 0.000 0.780 172 P CB 0.381 32.147 31.700 0.109 0.000 0.898 173 V N 2.099 122.000 119.914 -0.020 0.000 2.625 173 V HA 0.104 4.221 4.120 -0.005 0.000 0.305 173 V C 1.951 177.952 176.094 -0.154 0.000 1.055 173 V CA 2.031 64.211 62.300 -0.201 0.000 1.209 173 V CB -0.971 30.688 31.823 -0.273 0.000 0.877 173 V HN 1.112 nan 8.190 nan 0.000 0.489 174 G N 3.955 112.670 108.800 -0.142 0.000 2.268 174 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.240 174 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.240 174 G C 0.437 175.414 174.900 0.128 0.000 1.010 174 G CA 0.871 45.987 45.100 0.028 0.000 0.618 174 G HN 1.299 nan 8.290 nan 0.000 0.516 175 D N -1.152 119.337 120.400 0.148 0.000 3.041 175 D HA 0.078 4.715 4.640 -0.005 0.000 0.220 175 D C 0.370 176.767 176.300 0.162 0.000 1.157 175 D CA 2.413 56.509 54.000 0.161 0.000 0.876 175 D CB -1.445 39.443 40.800 0.145 0.000 1.107 175 D HN 1.930 nan 8.370 nan 0.000 0.422 176 A N -0.472 122.445 122.820 0.162 0.000 3.007 176 A HA 0.695 5.012 4.320 -0.005 0.000 0.314 176 A C 1.007 178.725 177.584 0.224 0.000 1.153 176 A CA 0.109 52.260 52.037 0.190 0.000 0.780 176 A CB 0.859 19.944 19.000 0.142 0.000 1.258 176 A HN 0.387 nan 8.150 nan 0.000 0.460 177 G N -0.277 108.707 108.800 0.306 0.000 3.159 177 G HA2 0.361 4.318 3.960 -0.005 0.000 0.232 177 G HA3 0.361 4.318 3.960 -0.005 0.000 0.232 177 G C -0.048 174.948 174.900 0.160 0.000 1.116 177 G CA -0.032 45.251 45.100 0.304 0.000 0.767 177 G HN 0.534 nan 8.290 nan 0.000 0.547 178 F N 2.152 121.978 119.950 -0.207 0.000 2.371 178 F HA 0.479 5.003 4.527 -0.005 0.000 0.363 178 F C 0.468 176.113 175.800 -0.259 0.000 1.122 178 F CA -1.152 56.543 58.000 -0.509 0.000 1.129 178 F CB 1.075 39.696 39.000 -0.632 0.000 1.173 178 F HN -0.011 nan 8.300 nan 0.000 0.489 179 Q N 5.658 124.889 119.800 -0.948 0.000 2.304 179 Q HA 0.239 4.576 4.340 -0.005 0.000 0.260 179 Q C -0.623 174.882 176.000 -0.824 0.000 0.965 179 Q CA -0.725 54.464 55.803 -1.023 0.000 0.898 179 Q CB 0.733 28.947 28.738 -0.872 0.000 1.196 179 Q HN 0.514 nan 8.270 nan 0.000 0.402 180 I N 4.163 124.425 120.570 -0.512 0.000 2.311 180 I HA 0.080 4.247 4.170 -0.005 0.000 0.297 180 I C 0.417 176.395 176.117 -0.231 0.000 1.131 180 I CA -0.164 60.992 61.300 -0.240 0.000 1.289 180 I CB -0.788 37.132 38.000 -0.132 0.000 1.446 180 I HN 0.685 nan 8.210 nan 0.000 0.524 181 A N 6.841 129.543 122.820 -0.196 0.000 2.538 181 A HA -0.161 4.156 4.320 -0.005 0.000 0.282 181 A C 1.054 178.563 177.584 -0.125 0.000 0.945 181 A CA 0.621 52.564 52.037 -0.156 0.000 1.041 181 A CB -0.799 18.160 19.000 -0.067 0.000 0.791 181 A HN 0.827 nan 8.150 nan 0.000 0.445 182 N N -0.731 117.887 118.700 -0.138 0.000 2.862 182 N HA -0.157 4.580 4.740 -0.005 0.000 0.246 182 N C -0.115 175.338 175.510 -0.094 0.000 1.111 182 N CA 1.456 54.448 53.050 -0.096 0.000 0.688 182 N CB -1.564 36.886 38.487 -0.062 0.000 1.018 182 N HN 1.702 nan 8.380 nan 0.000 0.556 183 S N -2.410 113.209 115.700 -0.135 0.000 2.752 183 S HA 0.629 5.096 4.470 -0.005 0.000 0.284 183 S C 0.065 174.577 174.600 -0.146 0.000 1.189 183 S CA -0.728 57.402 58.200 -0.117 0.000 0.835 183 S CB 1.954 65.085 63.200 -0.115 0.000 1.192 183 S HN -0.144 nan 8.310 nan 0.000 0.506 184 E N 0.266 120.416 120.200 -0.083 0.000 2.465 184 E HA 0.434 4.781 4.350 -0.005 0.000 0.195 184 E C -0.453 176.145 176.600 -0.003 0.000 1.028 184 E CA -0.157 56.241 56.400 -0.002 0.000 0.899 184 E CB -0.072 29.670 29.700 0.071 0.000 1.032 184 E HN 0.588 nan 8.360 nan 0.000 0.468 185 I N 1.259 121.733 120.570 -0.160 0.000 2.371 185 I HA 0.107 4.274 4.170 -0.005 0.000 0.290 185 I C -0.385 175.534 176.117 -0.330 0.000 1.028 185 I CA -0.377 60.855 61.300 -0.112 0.000 1.345 185 I CB 0.397 38.349 38.000 -0.081 0.000 1.407 185 I HN -0.120 nan 8.210 nan 0.000 0.501 186 Y N 4.419 124.702 120.300 -0.029 0.000 2.429 186 Y HA 0.633 5.180 4.550 -0.005 0.000 0.342 186 Y C 0.380 176.287 175.900 0.012 0.000 1.004 186 Y CA -0.229 57.855 58.100 -0.026 0.000 1.075 186 Y CB 2.173 40.619 38.460 -0.023 0.000 1.214 186 Y HN 0.572 nan 8.280 nan 0.000 0.455 187 S N 0.039 115.839 115.700 0.167 0.000 2.873 187 S HA 0.591 5.058 4.470 -0.005 0.000 0.303 187 S C -0.243 174.440 174.600 0.138 0.000 1.222 187 S CA -0.156 58.111 58.200 0.112 0.000 0.923 187 S CB 0.971 64.188 63.200 0.028 0.000 1.286 187 S HN 1.473 nan 8.310 nan 0.000 0.571 188 G N 0.927 109.743 108.800 0.026 0.000 2.289 188 G HA2 0.093 4.050 3.960 -0.005 0.000 0.280 188 G HA3 0.093 4.050 3.960 -0.005 0.000 0.280 188 G C 0.275 175.384 174.900 0.349 0.000 1.089 188 G CA 0.333 45.467 45.100 0.055 0.000 0.939 188 G HN 1.441 nan 8.290 nan 0.000 0.499 189 A N -0.008 122.944 122.820 0.220 0.000 2.565 189 A HA 0.557 4.874 4.320 -0.005 0.000 0.237 189 A C 1.599 179.355 177.584 0.286 0.000 1.053 189 A CA 1.636 53.807 52.037 0.223 0.000 0.755 189 A CB 0.220 19.278 19.000 0.097 0.000 0.980 189 A HN 1.843 nan 8.150 nan 0.000 0.506 190 T N -1.442 113.276 114.554 0.273 0.000 3.010 190 T HA 0.037 4.384 4.350 -0.005 0.000 0.257 190 T C 1.572 176.365 174.700 0.156 0.000 1.020 190 T CA 0.714 62.971 62.100 0.261 0.000 0.938 190 T CB -0.404 68.550 68.868 0.144 0.000 1.049 190 T HN 0.986 nan 8.240 nan 0.000 0.522 191 S N 2.194 117.965 115.700 0.119 0.000 2.399 191 S HA -0.147 4.320 4.470 -0.005 0.000 0.231 191 S C 1.484 176.134 174.600 0.084 0.000 1.022 191 S CA 1.142 59.391 58.200 0.082 0.000 0.983 191 S CB -0.464 62.777 63.200 0.068 0.000 0.803 191 S HN 0.451 nan 8.310 nan 0.000 0.480 192 D N 1.883 122.339 120.400 0.093 0.000 2.183 192 D HA 0.022 4.659 4.640 -0.005 0.000 0.205 192 D C 2.461 178.832 176.300 0.118 0.000 0.962 192 D CA 1.396 55.446 54.000 0.083 0.000 0.849 192 D CB -0.390 40.448 40.800 0.063 0.000 0.978 192 D HN 0.620 nan 8.370 nan 0.000 0.488 193 S N 1.141 116.943 115.700 0.170 0.000 2.356 193 S HA -0.102 4.365 4.470 -0.005 0.000 0.223 193 S C 2.284 177.031 174.600 0.245 0.000 1.032 193 S CA 0.635 58.968 58.200 0.220 0.000 1.005 193 S CB -0.581 62.812 63.200 0.322 0.000 0.867 193 S HN 0.210 nan 8.310 nan 0.000 0.449 194 I N 2.297 122.992 120.570 0.209 0.000 2.353 194 I HA -0.035 4.132 4.170 -0.005 0.000 0.248 194 I C 2.888 179.122 176.117 0.195 0.000 1.119 194 I CA 0.976 62.371 61.300 0.159 0.000 1.417 194 I CB -1.089 36.910 38.000 -0.003 0.000 1.078 194 I HN 0.459 nan 8.210 nan 0.000 0.421 195 G N 0.302 109.181 108.800 0.131 0.000 2.440 195 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.218 195 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.218 195 G C 1.706 176.660 174.900 0.090 0.000 1.154 195 G CA 1.047 46.204 45.100 0.094 0.000 0.767 195 G HN 0.391 nan 8.290 nan 0.000 0.552 196 C N -0.274 119.094 119.300 0.112 0.000 2.446 196 C HA 0.065 4.522 4.460 -0.005 0.000 0.277 196 C C 2.440 177.491 174.990 0.102 0.000 1.275 196 C CA 0.627 59.701 59.018 0.093 0.000 1.727 196 C CB -1.200 26.599 27.740 0.099 0.000 2.010 196 C HN 0.504 nan 8.230 nan 0.000 0.486 197 F N 1.525 121.505 119.950 0.049 0.000 2.126 197 F HA -0.152 4.372 4.527 -0.004 0.000 0.299 197 F C 2.044 177.865 175.800 0.034 0.000 1.096 197 F CA 1.631 59.657 58.000 0.043 0.000 1.255 197 F CB -0.572 38.456 39.000 0.047 0.000 0.997 197 F HN 0.121 nan 8.300 nan 0.000 0.479 198 L N -0.002 121.136 121.223 -0.141 0.000 2.046 198 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 198 L C 2.861 179.630 176.870 -0.169 0.000 1.077 198 L CA 1.168 55.879 54.840 -0.216 0.000 0.747 198 L CB -1.149 40.915 42.059 0.009 0.000 0.896 198 L HN 0.305 nan 8.230 nan 0.000 0.432 199 A N -0.775 122.004 122.820 -0.068 0.000 1.902 199 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 199 A C 2.236 179.794 177.584 -0.043 0.000 1.181 199 A CA 1.330 53.358 52.037 -0.016 0.000 0.623 199 A CB -0.374 18.631 19.000 0.009 0.000 0.818 199 A HN 0.396 nan 8.150 nan 0.000 0.443 200 Q N -0.551 119.191 119.800 -0.096 0.000 2.079 200 Q HA -0.102 4.235 4.340 -0.005 0.000 0.200 200 Q C 2.458 178.365 176.000 -0.155 0.000 0.974 200 Q CA 1.575 57.322 55.803 -0.092 0.000 0.840 200 Q CB -0.762 27.937 28.738 -0.065 0.000 0.898 200 Q HN 0.654 nan 8.270 nan 0.000 0.430 201 A N 1.014 123.636 122.820 -0.331 0.000 1.940 201 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 201 A C 2.139 179.628 177.584 -0.158 0.000 1.176 201 A CA 1.364 53.206 52.037 -0.325 0.000 0.631 201 A CB -0.627 18.037 19.000 -0.559 0.000 0.814 201 A HN 0.324 nan 8.150 nan 0.000 0.446 202 L N -0.217 120.939 121.223 -0.112 0.000 2.017 202 L HA -0.121 4.216 4.340 -0.005 0.000 0.208 202 L C 2.141 179.006 176.870 -0.008 0.000 1.073 202 L CA 1.688 56.507 54.840 -0.035 0.000 0.745 202 L CB -0.410 41.669 42.059 0.032 0.000 0.894 202 L HN 0.326 nan 8.230 nan 0.000 0.432 203 I N -1.131 119.453 120.570 0.023 0.000 2.163 203 I HA -0.219 3.948 4.170 -0.005 0.000 0.240 203 I C 2.610 178.735 176.117 0.014 0.000 1.081 203 I CA 1.181 62.510 61.300 0.049 0.000 1.353 203 I CB -1.270 36.775 38.000 0.076 0.000 1.054 203 I HN 0.086 nan 8.210 nan 0.000 0.407 204 V N 1.074 120.982 119.914 -0.010 0.000 2.282 204 V HA -0.307 3.810 4.120 -0.005 0.000 0.249 204 V C 2.652 178.746 176.094 -0.001 0.000 1.057 204 V CA 2.294 64.587 62.300 -0.012 0.000 1.032 204 V CB -0.678 31.120 31.823 -0.042 0.000 0.645 204 V HN 0.372 nan 8.190 nan 0.000 0.447 205 E N 0.069 120.254 120.200 -0.026 0.000 2.106 205 E HA -0.170 4.176 4.350 -0.005 0.000 0.192 205 E C 2.160 178.756 176.600 -0.008 0.000 0.984 205 E CA 1.897 58.291 56.400 -0.010 0.000 0.806 205 E CB -0.445 29.230 29.700 -0.041 0.000 0.750 205 E HN 0.614 nan 8.360 nan 0.000 0.458 206 T N 0.675 115.206 114.554 -0.037 0.000 2.746 206 T HA -0.073 4.274 4.350 -0.005 0.000 0.267 206 T C 1.748 176.422 174.700 -0.044 0.000 1.039 206 T CA 1.224 63.279 62.100 -0.076 0.000 1.142 206 T CB -0.179 68.643 68.868 -0.078 0.000 0.866 206 T HN 0.142 nan 8.240 nan 0.000 0.444 207 L N -0.042 121.186 121.223 0.008 0.000 2.156 207 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 207 L C 2.536 179.439 176.870 0.055 0.000 1.095 207 L CA 1.240 56.100 54.840 0.033 0.000 0.770 207 L CB -0.485 41.601 42.059 0.045 0.000 0.914 207 L HN 0.329 nan 8.230 nan 0.000 0.439 208 H N 0.350 119.396 119.070 -0.040 0.000 2.363 208 H HA -0.083 4.470 4.556 -0.005 0.000 0.301 208 H C 2.163 177.460 175.328 -0.051 0.000 1.074 208 H CA 1.412 57.437 56.048 -0.037 0.000 1.354 208 H CB 0.064 29.802 29.762 -0.041 0.000 1.397 208 H HN 0.131 nan 8.280 nan 0.000 0.516 209 L N -0.312 120.846 121.223 -0.108 0.000 2.131 209 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 209 L C 2.275 179.057 176.870 -0.147 0.000 1.092 209 L CA 0.855 55.575 54.840 -0.199 0.000 0.759 209 L CB -0.262 41.635 42.059 -0.271 0.000 0.903 209 L HN 0.326 nan 8.230 nan 0.000 0.435 210 L N -1.432 119.739 121.223 -0.088 0.000 2.068 210 L HA -0.130 4.207 4.340 -0.005 0.000 0.204 210 L C 2.462 179.363 176.870 0.053 0.000 1.076 210 L CA 0.548 55.381 54.840 -0.011 0.000 0.753 210 L CB -0.339 41.744 42.059 0.040 0.000 0.910 210 L HN -0.015 nan 8.230 nan 0.000 0.439 211 V N -0.394 119.526 119.914 0.009 0.000 2.407 211 V HA -0.308 3.809 4.120 -0.005 0.000 0.248 211 V C 2.356 178.421 176.094 -0.048 0.000 1.055 211 V CA 1.643 63.942 62.300 -0.002 0.000 1.049 211 V CB -0.460 31.356 31.823 -0.011 0.000 0.662 211 V HN 0.495 nan 8.190 nan 0.000 0.455 212 Q N -0.804 118.920 119.800 -0.126 0.000 2.297 212 Q HA -0.138 4.199 4.340 -0.005 0.000 0.204 212 Q C 1.885 177.849 176.000 -0.060 0.000 0.962 212 Q CA 0.968 56.689 55.803 -0.136 0.000 0.879 212 Q CB 0.038 28.639 28.738 -0.230 0.000 0.947 212 Q HN 0.686 nan 8.270 nan 0.000 0.462 213 Q N -1.361 118.422 119.800 -0.027 0.000 2.247 213 Q HA 0.154 4.491 4.340 -0.005 0.000 0.204 213 Q C 0.502 176.536 176.000 0.056 0.000 0.872 213 Q CA 0.319 56.129 55.803 0.012 0.000 0.951 213 Q CB 1.175 29.918 28.738 0.008 0.000 1.099 213 Q HN 0.460 nan 8.270 nan 0.000 0.501 214 G N 1.487 110.317 108.800 0.051 0.000 2.148 214 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.254 214 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.254 214 G C -0.288 174.658 174.900 0.077 0.000 0.981 214 G CA -0.123 45.005 45.100 0.047 0.000 0.670 214 G HN 0.418 nan 8.290 nan 0.000 0.528 215 F N 1.780 121.713 119.950 -0.027 0.000 2.420 215 F HA 0.541 5.066 4.527 -0.004 0.000 0.352 215 F C 0.467 176.254 175.800 -0.021 0.000 1.108 215 F CA -0.336 57.652 58.000 -0.021 0.000 1.162 215 F CB 1.424 40.406 39.000 -0.029 0.000 1.118 215 F HN -0.003 nan 8.300 nan 0.000 0.510 216 E N 8.213 128.147 120.200 -0.443 0.000 2.014 216 E HA 0.326 4.673 4.350 -0.005 0.000 0.275 216 E C -2.507 173.952 176.600 -0.234 0.000 0.997 216 E CA -2.018 54.247 56.400 -0.226 0.000 0.804 216 E CB 0.442 30.035 29.700 -0.179 0.000 1.090 216 E HN 0.522 nan 8.360 nan 0.000 0.401 217 P HA 0.430 nan 4.420 nan 0.000 0.281 217 P C -2.667 174.627 177.300 -0.010 0.000 1.249 217 P CA -2.097 61.073 63.100 0.117 0.000 0.810 217 P CB 0.731 32.542 31.700 0.184 0.000 1.008 218 P HA 0.174 nan 4.420 nan 0.000 0.284 218 P C -0.883 176.281 177.300 -0.228 0.000 1.343 218 P CA -0.106 62.874 63.100 -0.199 0.000 0.826 218 P CB 0.407 31.782 31.700 -0.542 0.000 0.956 219 V N 5.127 125.007 119.914 -0.055 0.000 2.487 219 V HA 0.303 4.420 4.120 -0.005 0.000 0.298 219 V C 0.164 176.300 176.094 0.069 0.000 1.028 219 V CA -0.715 61.548 62.300 -0.062 0.000 0.860 219 V CB 1.026 32.860 31.823 0.018 0.000 0.991 219 V HN 0.268 nan 8.190 nan 0.000 0.427 220 F N 3.403 123.456 119.950 0.173 0.000 2.578 220 F HA 0.272 4.796 4.527 -0.004 0.000 0.376 220 F C 1.017 176.891 175.800 0.123 0.000 1.085 220 F CA 0.028 58.132 58.000 0.173 0.000 1.260 220 F CB 0.283 39.329 39.000 0.077 0.000 1.095 220 F HN 0.353 nan 8.300 nan 0.000 0.573 221 K N 1.918 122.519 120.400 0.335 0.000 2.098 221 K HA 0.470 4.787 4.320 -0.005 0.000 0.261 221 K C -0.009 176.665 176.600 0.124 0.000 0.987 221 K CA -0.805 55.571 56.287 0.148 0.000 0.916 221 K CB 1.269 33.805 32.500 0.060 0.000 1.039 221 K HN 0.682 nan 8.250 nan 0.000 0.455 222 S N 0.292 116.031 115.700 0.065 0.000 2.632 222 S HA 0.084 4.551 4.470 -0.005 0.000 0.267 222 S C 1.067 175.681 174.600 0.024 0.000 1.276 222 S CA -0.778 57.444 58.200 0.037 0.000 0.998 222 S CB 1.499 64.713 63.200 0.022 0.000 0.953 222 S HN 0.531 nan 8.310 nan 0.000 0.547 223 S N 2.270 117.974 115.700 0.007 0.000 2.380 223 S HA -0.189 4.278 4.470 -0.005 0.000 0.229 223 S C 1.903 176.505 174.600 0.003 0.000 1.043 223 S CA 1.674 59.874 58.200 0.000 0.000 1.038 223 S CB -0.776 62.417 63.200 -0.012 0.000 0.872 223 S HN 0.916 nan 8.310 nan 0.000 0.456 224 N N 1.423 120.124 118.700 0.001 0.000 2.521 224 N HA -0.027 4.710 4.740 -0.005 0.000 0.188 224 N C 0.148 175.658 175.510 -0.000 0.000 1.146 224 N CA 0.237 53.287 53.050 -0.000 0.000 0.893 224 N CB -0.367 38.119 38.487 -0.002 0.000 0.975 224 N HN 0.238 nan 8.380 nan 0.000 0.451 225 V N 1.112 121.027 119.914 0.002 0.000 2.567 225 V HA 0.354 4.471 4.120 -0.005 0.000 0.289 225 V C 0.546 176.639 176.094 -0.001 0.000 1.049 225 V CA -0.599 61.698 62.300 -0.005 0.000 0.969 225 V CB 0.821 32.635 31.823 -0.015 0.000 0.995 225 V HN 0.355 nan 8.190 nan 0.000 0.471 226 D N 2.265 122.661 120.400 -0.007 0.000 2.417 226 D HA 0.439 5.076 4.640 -0.005 0.000 0.250 226 D C 1.314 177.618 176.300 0.006 0.000 1.166 226 D CA 0.360 54.360 54.000 -0.000 0.000 0.881 226 D CB 0.506 41.303 40.800 -0.005 0.000 1.164 226 D HN 1.774 nan 8.370 nan 0.000 0.467 227 G N 0.365 109.181 108.800 0.026 0.000 2.159 227 G HA2 0.024 3.981 3.960 -0.005 0.000 0.256 227 G HA3 0.024 3.981 3.960 -0.005 0.000 0.256 227 G C 1.519 176.476 174.900 0.095 0.000 0.977 227 G CA 1.226 46.359 45.100 0.054 0.000 0.652 227 G HN 1.850 nan 8.290 nan 0.000 0.531 228 A N 0.170 123.034 122.820 0.074 0.000 1.958 228 A HA -0.111 4.206 4.320 -0.005 0.000 0.221 228 A C 2.025 179.708 177.584 0.163 0.000 1.178 228 A CA 2.485 54.589 52.037 0.112 0.000 0.642 228 A CB -0.330 18.711 19.000 0.068 0.000 0.816 228 A HN 0.502 nan 8.150 nan 0.000 0.453 229 D N -0.705 119.760 120.400 0.108 0.000 2.216 229 D HA 0.044 4.681 4.640 -0.005 0.000 0.208 229 D C 2.033 178.392 176.300 0.098 0.000 0.960 229 D CA 0.697 54.746 54.000 0.082 0.000 0.861 229 D CB -0.114 40.708 40.800 0.037 0.000 0.985 229 D HN 0.450 nan 8.370 nan 0.000 0.493 230 L N 0.122 121.410 121.223 0.109 0.000 2.072 230 L HA -0.156 4.181 4.340 -0.005 0.000 0.205 230 L C 2.573 179.522 176.870 0.133 0.000 1.079 230 L CA 0.857 55.758 54.840 0.103 0.000 0.752 230 L CB -0.484 41.629 42.059 0.090 0.000 0.906 230 L HN 0.035 nan 8.230 nan 0.000 0.436 231 Y N 1.368 121.712 120.300 0.072 0.000 2.128 231 Y HA -0.282 4.265 4.550 -0.005 0.000 0.284 231 Y C 2.468 178.451 175.900 0.138 0.000 1.154 231 Y CA 1.807 59.958 58.100 0.085 0.000 1.149 231 Y CB -0.199 38.301 38.460 0.067 0.000 0.976 231 Y HN 0.201 nan 8.280 nan 0.000 0.505 232 N N 0.616 119.451 118.700 0.224 0.000 2.120 232 N HA -0.176 4.561 4.740 -0.005 0.000 0.188 232 N C 1.382 177.025 175.510 0.221 0.000 1.024 232 N CA 1.612 54.828 53.050 0.277 0.000 0.852 232 N CB -0.555 38.108 38.487 0.294 0.000 1.003 232 N HN 0.467 nan 8.380 nan 0.000 0.424 233 D N 0.569 121.054 120.400 0.141 0.000 2.144 233 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 233 D C 1.848 178.247 176.300 0.164 0.000 0.984 233 D CA 0.852 54.950 54.000 0.165 0.000 0.834 233 D CB -0.014 40.849 40.800 0.104 0.000 0.955 233 D HN 0.339 nan 8.370 nan 0.000 0.465 234 K N 0.673 121.100 120.400 0.045 0.000 2.025 234 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 234 K C 2.347 178.922 176.600 -0.042 0.000 1.049 234 K CA 1.097 57.367 56.287 -0.027 0.000 0.933 234 K CB -0.094 32.347 32.500 -0.100 0.000 0.714 234 K HN 0.236 nan 8.250 nan 0.000 0.438 235 I N -1.706 118.811 120.570 -0.087 0.000 2.353 235 I HA -0.100 4.067 4.170 -0.005 0.000 0.248 235 I C 2.186 178.434 176.117 0.220 0.000 1.119 235 I CA 0.786 62.100 61.300 0.023 0.000 1.417 235 I CB -0.565 37.306 38.000 -0.216 0.000 1.078 235 I HN 0.011 nan 8.210 nan 0.000 0.421 236 F N 3.496 123.563 119.950 0.195 0.000 2.043 236 F HA -0.257 4.269 4.527 -0.002 0.000 0.297 236 F C 2.270 178.172 175.800 0.171 0.000 1.121 236 F CA 1.975 60.131 58.000 0.261 0.000 1.199 236 F CB -0.792 38.327 39.000 0.198 0.000 0.968 236 F HN 0.068 nan 8.300 nan 0.000 0.478 237 N N 0.471 119.149 118.700 -0.036 0.000 2.205 237 N HA -0.210 4.527 4.740 -0.005 0.000 0.186 237 N C 1.888 177.273 175.510 -0.209 0.000 1.015 237 N CA 1.567 54.512 53.050 -0.175 0.000 0.862 237 N CB -0.517 37.961 38.487 -0.016 0.000 0.986 237 N HN 0.620 nan 8.380 nan 0.000 0.429 238 E N -1.396 118.677 120.200 -0.212 0.000 2.190 238 E HA -0.047 4.300 4.350 -0.005 0.000 0.191 238 E C 0.603 176.893 176.600 -0.518 0.000 0.978 238 E CA 0.648 56.795 56.400 -0.422 0.000 0.839 238 E CB 0.229 29.554 29.700 -0.625 0.000 0.787 238 E HN 0.367 nan 8.360 nan 0.000 0.473 239 Y N -1.294 118.964 120.300 -0.071 0.000 2.494 239 Y HA 0.225 4.774 4.550 -0.001 0.000 0.271 239 Y C 0.257 176.171 175.900 0.023 0.000 1.113 239 Y CA -0.364 57.723 58.100 -0.021 0.000 1.240 239 Y CB 0.924 39.377 38.460 -0.013 0.000 1.268 239 Y HN -0.239 nan 8.280 nan 0.000 0.510 240 V N 3.249 123.254 119.914 0.150 0.000 2.446 240 V HA 0.086 4.203 4.120 -0.005 0.000 0.276 240 V C 0.047 176.326 176.094 0.308 0.000 1.030 240 V CA -0.259 62.215 62.300 0.290 0.000 1.033 240 V CB 0.456 32.601 31.823 0.538 0.000 0.993 240 V HN 0.110 nan 8.190 nan 0.000 0.477 241 K N 5.517 126.133 120.400 0.360 0.000 2.156 241 K HA 0.675 4.992 4.320 -0.005 0.000 0.250 241 K C -0.877 176.051 176.600 0.545 0.000 0.955 241 K CA -0.698 55.763 56.287 0.290 0.000 0.855 241 K CB 1.864 34.450 32.500 0.144 0.000 1.101 241 K HN 0.724 nan 8.250 nan 0.000 0.434 242 W N 0.000 121.446 121.300 0.243 0.000 2.388 242 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 242 W CA 0.000 57.518 57.345 0.289 0.000 1.226 242 W CB 0.000 29.662 29.460 0.337 0.000 1.126 242 W HN 0.000 nan 8.180 nan 0.000 0.535