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 2bjn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSMADEALFL LLHNEMVSGV YKSAEQGEVE NGRCITKLEN MGFRVGQGLI DATA SEQUENCE ERFTKDTARF KDELDIMKFI CKDFWTTVFK KQIDNLRTNH QGIYVLQDNK DATA SEQUENCE FRLLTXXXXX XXXXXHASKY LAFTCGLIRG GLSNLGIKSI VTAEVSSMPA DATA SEQUENCE CKFQVMIQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.417 115.284 115.700 0.002 0.000 2.423 2 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 2 S C 2.375 176.978 174.600 0.004 0.000 1.014 2 S CA 1.802 60.004 58.200 0.003 0.000 0.965 2 S CB -0.357 62.848 63.200 0.008 0.000 0.785 2 S HN 0.574 nan 8.310 nan 0.000 0.495 3 M N 1.926 121.528 119.600 0.003 0.000 2.080 3 M HA -0.097 4.382 4.480 -0.001 0.000 0.260 3 M C 2.334 178.634 176.300 -0.000 0.000 1.068 3 M CA 1.873 57.175 55.300 0.003 0.000 1.109 3 M CB -0.531 32.069 32.600 0.001 0.000 1.342 3 M HN 0.477 nan 8.290 nan 0.000 0.405 4 A N 0.107 122.926 122.820 -0.003 0.000 1.930 4 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 4 A C 1.621 179.202 177.584 -0.005 0.000 1.175 4 A CA 1.961 53.994 52.037 -0.006 0.000 0.627 4 A CB -0.882 18.114 19.000 -0.008 0.000 0.815 4 A HN 0.569 nan 8.150 nan 0.000 0.443 5 D N 0.037 120.434 120.400 -0.005 0.000 2.123 5 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 5 D C 1.873 178.171 176.300 -0.004 0.000 0.992 5 D CA 1.643 55.638 54.000 -0.007 0.000 0.833 5 D CB -0.389 40.406 40.800 -0.008 0.000 0.954 5 D HN 0.671 nan 8.370 nan 0.000 0.455 6 E N 0.664 120.867 120.200 0.004 0.000 2.072 6 E HA -0.061 4.289 4.350 -0.001 0.000 0.191 6 E C 2.132 178.745 176.600 0.022 0.000 0.985 6 E CA 1.027 57.436 56.400 0.016 0.000 0.801 6 E CB -0.101 29.612 29.700 0.023 0.000 0.750 6 E HN 0.201 nan 8.360 nan 0.000 0.452 7 A N 1.152 123.976 122.820 0.007 0.000 1.978 7 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 7 A C 2.132 179.707 177.584 -0.015 0.000 1.170 7 A CA 0.972 53.005 52.037 -0.007 0.000 0.636 7 A CB -0.517 18.475 19.000 -0.014 0.000 0.810 7 A HN 0.222 nan 8.150 nan 0.000 0.448 8 L N -1.351 119.870 121.223 -0.004 0.000 1.989 8 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 8 L C 2.186 179.045 176.870 -0.018 0.000 1.071 8 L CA 2.452 57.286 54.840 -0.011 0.000 0.749 8 L CB -0.947 41.112 42.059 0.000 0.000 0.890 8 L HN 0.441 nan 8.230 nan 0.000 0.431 9 F N -0.306 119.573 119.950 -0.119 0.000 2.095 9 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 9 F C 2.245 177.973 175.800 -0.120 0.000 1.104 9 F CA 2.019 59.922 58.000 -0.162 0.000 1.232 9 F CB -0.681 38.157 39.000 -0.269 0.000 0.987 9 F HN 0.227 nan 8.300 nan 0.000 0.475 10 L N 0.320 121.387 121.223 -0.260 0.000 2.042 10 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 10 L C 2.075 178.804 176.870 -0.234 0.000 1.076 10 L CA 1.923 56.601 54.840 -0.270 0.000 0.749 10 L CB -0.997 41.002 42.059 -0.100 0.000 0.893 10 L HN 0.267 nan 8.230 nan 0.000 0.432 11 L N -1.142 119.980 121.223 -0.168 0.000 2.056 11 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 11 L C 2.548 179.324 176.870 -0.156 0.000 1.078 11 L CA 1.315 56.082 54.840 -0.122 0.000 0.749 11 L CB -0.540 41.471 42.059 -0.080 0.000 0.901 11 L HN 0.318 nan 8.230 nan 0.000 0.433 12 L N -1.207 119.889 121.223 -0.211 0.000 2.046 12 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 12 L C 2.761 179.442 176.870 -0.314 0.000 1.077 12 L CA 1.247 55.954 54.840 -0.221 0.000 0.747 12 L CB -0.892 41.051 42.059 -0.193 0.000 0.896 12 L HN 0.386 nan 8.230 nan 0.000 0.432 13 H N 0.664 119.349 119.070 -0.641 0.000 2.352 13 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 13 H C 1.984 177.142 175.328 -0.284 0.000 1.097 13 H CA 1.851 57.518 56.048 -0.636 0.000 1.311 13 H CB 0.195 29.436 29.762 -0.867 0.000 1.377 13 H HN 0.333 nan 8.280 nan 0.000 0.504 14 N N 0.841 119.477 118.700 -0.107 0.000 2.094 14 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 14 N C 1.893 177.353 175.510 -0.083 0.000 1.023 14 N CA 1.086 54.124 53.050 -0.020 0.000 0.857 14 N CB -0.308 38.181 38.487 0.004 0.000 1.013 14 N HN 0.473 nan 8.380 nan 0.000 0.426 15 E N 0.554 120.685 120.200 -0.116 0.000 2.077 15 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 15 E C 2.092 178.623 176.600 -0.115 0.000 0.989 15 E CA 0.639 56.982 56.400 -0.095 0.000 0.800 15 E CB -0.273 29.374 29.700 -0.088 0.000 0.746 15 E HN 0.456 nan 8.360 nan 0.000 0.452 16 M N 0.156 119.642 119.600 -0.190 0.000 2.080 16 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 16 M C 2.422 178.626 176.300 -0.159 0.000 1.068 16 M CA 1.266 56.454 55.300 -0.187 0.000 1.109 16 M CB -0.328 32.101 32.600 -0.285 0.000 1.342 16 M HN -0.046 nan 8.290 nan 0.000 0.405 17 V N -0.797 118.966 119.914 -0.252 0.000 2.295 17 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 17 V C 2.440 178.538 176.094 0.007 0.000 1.049 17 V CA 2.138 64.340 62.300 -0.162 0.000 1.024 17 V CB -0.807 30.782 31.823 -0.389 0.000 0.648 17 V HN 0.515 nan 8.190 nan 0.000 0.447 18 S N 0.395 116.082 115.700 -0.020 0.000 2.365 18 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 18 S C 2.081 176.710 174.600 0.049 0.000 1.039 18 S CA 2.017 60.234 58.200 0.028 0.000 1.033 18 S CB -0.761 62.445 63.200 0.010 0.000 0.887 18 S HN 0.658 nan 8.310 nan 0.000 0.447 19 G N 0.534 109.339 108.800 0.009 0.000 2.418 19 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 19 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 19 G C 1.508 176.407 174.900 -0.001 0.000 1.158 19 G CA 1.053 46.153 45.100 0.001 0.000 0.771 19 G HN 0.475 nan 8.290 nan 0.000 0.545 20 V N -0.185 119.724 119.914 -0.010 0.000 2.295 20 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 20 V C 2.426 178.427 176.094 -0.156 0.000 1.049 20 V CA 1.611 63.856 62.300 -0.092 0.000 1.024 20 V CB -0.660 31.086 31.823 -0.128 0.000 0.648 20 V HN 0.443 nan 8.190 nan 0.000 0.447 21 Y N 0.304 120.575 120.300 -0.048 0.000 2.263 21 Y HA -0.089 4.460 4.550 -0.001 0.000 0.292 21 Y C 2.480 178.367 175.900 -0.021 0.000 1.130 21 Y CA 1.241 59.321 58.100 -0.033 0.000 1.179 21 Y CB -0.248 38.188 38.460 -0.040 0.000 0.998 21 Y HN 0.150 nan 8.280 nan 0.000 0.532 22 K N -0.410 120.051 120.400 0.101 0.000 2.155 22 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 22 K C 2.076 178.686 176.600 0.018 0.000 1.052 22 K CA 1.491 57.810 56.287 0.053 0.000 0.948 22 K CB -0.205 32.317 32.500 0.036 0.000 0.728 22 K HN 0.294 nan 8.250 nan 0.000 0.448 23 S N 0.222 115.919 115.700 -0.005 0.000 2.575 23 S HA 0.180 4.649 4.470 -0.001 0.000 0.215 23 S C 0.687 175.264 174.600 -0.038 0.000 0.966 23 S CA -0.353 57.835 58.200 -0.021 0.000 0.911 23 S CB 0.123 63.307 63.200 -0.027 0.000 0.780 23 S HN 0.182 nan 8.310 nan 0.000 0.514 24 A N 2.121 124.907 122.820 -0.056 0.000 2.511 24 A HA 0.356 4.675 4.320 -0.001 0.000 0.242 24 A C 0.507 178.064 177.584 -0.044 0.000 1.069 24 A CA -0.103 51.885 52.037 -0.082 0.000 0.763 24 A CB 0.122 19.050 19.000 -0.120 0.000 1.001 24 A HN 0.499 nan 8.150 nan 0.000 0.498 25 E N 1.397 121.571 120.200 -0.043 0.000 2.345 25 E HA 0.113 4.462 4.350 -0.001 0.000 0.259 25 E C -0.033 176.555 176.600 -0.020 0.000 1.117 25 E CA -0.364 56.021 56.400 -0.026 0.000 0.913 25 E CB 0.390 30.076 29.700 -0.025 0.000 1.057 25 E HN 0.711 nan 8.360 nan 0.000 0.432 26 Q N -0.097 119.696 119.800 -0.011 0.000 2.687 26 Q HA -0.014 4.326 4.340 -0.001 0.000 0.341 26 Q C 0.776 176.771 176.000 -0.009 0.000 1.074 26 Q CA 1.269 57.068 55.803 -0.006 0.000 1.115 26 Q CB -0.268 28.468 28.738 -0.004 0.000 0.996 26 Q HN 0.901 nan 8.270 nan 0.000 0.397 27 G N 2.840 111.637 108.800 -0.005 0.000 2.176 27 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.253 27 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.253 27 G C 0.636 175.528 174.900 -0.013 0.000 0.979 27 G CA 0.346 45.443 45.100 -0.005 0.000 0.641 27 G HN 0.688 nan 8.290 nan 0.000 0.530 28 E N -0.292 119.891 120.200 -0.029 0.000 2.216 28 E HA 0.125 4.475 4.350 -0.001 0.000 0.192 28 E C 2.518 179.079 176.600 -0.065 0.000 0.988 28 E CA 0.872 57.240 56.400 -0.052 0.000 0.834 28 E CB 0.093 29.747 29.700 -0.077 0.000 0.772 28 E HN 0.453 nan 8.360 nan 0.000 0.479 29 V N 1.353 121.243 119.914 -0.039 0.000 2.270 29 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 29 V C 1.866 177.982 176.094 0.036 0.000 1.043 29 V CA 1.871 64.175 62.300 0.007 0.000 1.014 29 V CB -0.386 31.493 31.823 0.094 0.000 0.645 29 V HN 0.127 nan 8.190 nan 0.000 0.447 30 E N 1.166 121.384 120.200 0.031 0.000 2.110 30 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 30 E C 1.848 178.461 176.600 0.021 0.000 0.988 30 E CA 1.541 57.960 56.400 0.032 0.000 0.804 30 E CB -0.560 29.155 29.700 0.025 0.000 0.745 30 E HN 0.932 nan 8.360 nan 0.000 0.458 31 N N -1.165 117.540 118.700 0.008 0.000 2.398 31 N HA 0.004 4.743 4.740 -0.001 0.000 0.188 31 N C 0.966 176.477 175.510 0.002 0.000 1.122 31 N CA 0.521 53.573 53.050 0.003 0.000 0.866 31 N CB 0.501 38.986 38.487 -0.004 0.000 0.970 31 N HN 0.163 nan 8.380 nan 0.000 0.462 32 G N 1.430 110.232 108.800 0.004 0.000 2.157 32 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.248 32 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.248 32 G C 0.885 175.776 174.900 -0.015 0.000 0.979 32 G CA 0.288 45.393 45.100 0.009 0.000 0.650 32 G HN 0.427 nan 8.290 nan 0.000 0.529 33 R N 0.313 120.788 120.500 -0.040 0.000 2.115 33 R HA 0.164 4.503 4.340 -0.001 0.000 0.226 33 R C 2.518 178.760 176.300 -0.098 0.000 1.100 33 R CA 2.416 58.482 56.100 -0.057 0.000 0.980 33 R CB -1.139 29.127 30.300 -0.057 0.000 0.875 33 R HN 0.556 nan 8.270 nan 0.000 0.445 34 C N 0.081 119.276 119.300 -0.175 0.000 2.429 34 C HA 0.004 4.463 4.460 -0.001 0.000 0.277 34 C C 2.429 177.331 174.990 -0.147 0.000 1.262 34 C CA 0.266 59.080 59.018 -0.340 0.000 1.733 34 C CB -0.826 26.388 27.740 -0.877 0.000 2.010 34 C HN 0.444 nan 8.230 nan 0.000 0.483 35 I N 2.058 122.612 120.570 -0.026 0.000 2.202 35 I HA -0.139 4.031 4.170 -0.001 0.000 0.242 35 I C 2.801 178.950 176.117 0.053 0.000 1.091 35 I CA 2.474 63.814 61.300 0.067 0.000 1.368 35 I CB -1.836 36.218 38.000 0.089 0.000 1.058 35 I HN 0.485 nan 8.210 nan 0.000 0.410 36 T N -1.294 113.270 114.554 0.018 0.000 2.821 36 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 36 T C 1.897 176.608 174.700 0.019 0.000 1.046 36 T CA 0.939 63.048 62.100 0.015 0.000 1.139 36 T CB -0.294 68.570 68.868 -0.007 0.000 0.871 36 T HN 0.260 nan 8.240 nan 0.000 0.454 37 K N 0.936 121.336 120.400 0.000 0.000 2.009 37 K HA 0.007 4.327 4.320 -0.001 0.000 0.210 37 K C 2.347 178.991 176.600 0.072 0.000 1.049 37 K CA 1.630 57.925 56.287 0.014 0.000 0.929 37 K CB -0.544 31.939 32.500 -0.027 0.000 0.714 37 K HN 0.341 nan 8.250 nan 0.000 0.440 38 L N 1.107 122.388 121.223 0.096 0.000 2.046 38 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 38 L C 2.343 179.347 176.870 0.222 0.000 1.077 38 L CA 1.284 56.249 54.840 0.208 0.000 0.747 38 L CB -0.366 41.828 42.059 0.225 0.000 0.896 38 L HN 0.230 nan 8.230 nan 0.000 0.432 39 E N 0.205 120.495 120.200 0.151 0.000 2.085 39 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 39 E C 1.879 178.529 176.600 0.084 0.000 0.994 39 E CA 1.549 58.017 56.400 0.114 0.000 0.801 39 E CB -0.261 29.497 29.700 0.096 0.000 0.743 39 E HN 0.617 nan 8.360 nan 0.000 0.453 40 N N 0.307 119.049 118.700 0.070 0.000 2.142 40 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 40 N C 1.962 177.540 175.510 0.114 0.000 1.023 40 N CA 1.048 54.136 53.050 0.063 0.000 0.852 40 N CB -0.076 38.424 38.487 0.020 0.000 0.998 40 N HN 0.091 nan 8.380 nan 0.000 0.424 41 M N 0.449 120.123 119.600 0.124 0.000 2.117 41 M HA -0.078 4.402 4.480 -0.001 0.000 0.262 41 M C 2.458 178.770 176.300 0.020 0.000 1.065 41 M CA 1.551 56.955 55.300 0.174 0.000 1.114 41 M CB -0.536 32.258 32.600 0.323 0.000 1.361 41 M HN 0.254 nan 8.290 nan 0.000 0.408 42 G N -0.156 108.446 108.800 -0.330 0.000 2.418 42 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 42 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 42 G C 1.381 176.088 174.900 -0.322 0.000 1.158 42 G CA 0.557 45.035 45.100 -1.036 0.000 0.771 42 G HN 0.394 nan 8.290 nan 0.000 0.545 43 F N 1.591 121.425 119.950 -0.193 0.000 2.091 43 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 43 F C 2.938 178.714 175.800 -0.040 0.000 1.103 43 F CA 1.997 59.953 58.000 -0.075 0.000 1.228 43 F CB -0.056 38.922 39.000 -0.036 0.000 0.984 43 F HN -0.002 nan 8.300 nan 0.000 0.477 44 R N -0.465 120.131 120.500 0.161 0.000 2.075 44 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 44 R C 2.123 178.434 176.300 0.018 0.000 1.126 44 R CA 1.580 57.741 56.100 0.102 0.000 0.963 44 R CB -0.758 29.626 30.300 0.140 0.000 0.858 44 R HN 0.259 nan 8.270 nan 0.000 0.435 45 V N 0.161 120.083 119.914 0.014 0.000 2.358 45 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 45 V C 2.417 178.514 176.094 0.005 0.000 1.047 45 V CA 2.060 64.384 62.300 0.039 0.000 1.035 45 V CB -0.902 31.006 31.823 0.141 0.000 0.658 45 V HN 0.524 nan 8.190 nan 0.000 0.452 46 G N -0.946 107.833 108.800 -0.034 0.000 2.446 46 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 46 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 46 G C 1.490 176.418 174.900 0.046 0.000 1.168 46 G CA 0.935 46.096 45.100 0.103 0.000 0.771 46 G HN 0.534 nan 8.290 nan 0.000 0.551 47 Q N -0.043 119.663 119.800 -0.156 0.000 2.061 47 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 47 Q C 2.902 178.895 176.000 -0.012 0.000 0.984 47 Q CA 1.250 56.964 55.803 -0.148 0.000 0.846 47 Q CB -0.514 28.107 28.738 -0.196 0.000 0.902 47 Q HN 0.468 nan 8.270 nan 0.000 0.421 48 G N 0.951 109.758 108.800 0.012 0.000 2.440 48 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 48 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 48 G C 1.423 176.367 174.900 0.073 0.000 1.154 48 G CA 0.602 45.724 45.100 0.037 0.000 0.767 48 G HN 0.170 nan 8.290 nan 0.000 0.552 49 L N 0.384 121.679 121.223 0.120 0.000 2.046 49 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 49 L C 2.836 179.949 176.870 0.406 0.000 1.077 49 L CA 0.444 55.408 54.840 0.207 0.000 0.747 49 L CB -0.421 41.766 42.059 0.213 0.000 0.896 49 L HN 0.110 nan 8.230 nan 0.000 0.432 50 I N 0.092 120.899 120.570 0.396 0.000 2.194 50 I HA -0.273 3.897 4.170 -0.001 0.000 0.246 50 I C 2.480 178.752 176.117 0.257 0.000 1.093 50 I CA 1.499 63.005 61.300 0.343 0.000 1.355 50 I CB -1.073 36.953 38.000 0.044 0.000 1.046 50 I HN 0.352 nan 8.210 nan 0.000 0.413 51 E N 0.573 120.856 120.200 0.139 0.000 2.401 51 E HA -0.172 4.177 4.350 -0.001 0.000 0.199 51 E C 1.833 178.482 176.600 0.081 0.000 1.023 51 E CA 0.643 57.092 56.400 0.081 0.000 0.859 51 E CB -0.234 29.490 29.700 0.039 0.000 0.780 51 E HN 0.395 nan 8.360 nan 0.000 0.523 52 R N -0.828 119.721 120.500 0.081 0.000 2.393 52 R HA 0.202 4.541 4.340 -0.001 0.000 0.244 52 R C -0.269 175.933 176.300 -0.164 0.000 0.920 52 R CA -0.136 55.933 56.100 -0.053 0.000 1.076 52 R CB 0.138 30.353 30.300 -0.141 0.000 1.119 52 R HN -0.061 nan 8.270 nan 0.000 0.524 53 F N -0.289 119.741 119.950 0.134 0.000 2.422 53 F HA 0.314 4.841 4.527 -0.001 0.000 0.333 53 F C 0.900 176.778 175.800 0.129 0.000 1.095 53 F CA -0.698 57.409 58.000 0.178 0.000 1.038 53 F CB 1.364 40.551 39.000 0.311 0.000 1.156 53 F HN -0.216 nan 8.300 nan 0.000 0.483 54 T N 4.136 118.858 114.554 0.279 0.000 2.901 54 T HA 0.189 4.539 4.350 -0.001 0.000 0.301 54 T C -0.089 174.717 174.700 0.177 0.000 1.012 54 T CA -0.522 61.679 62.100 0.169 0.000 1.135 54 T CB 0.185 69.117 68.868 0.107 0.000 0.936 54 T HN 0.323 nan 8.240 nan 0.000 0.539 55 K N 3.008 123.494 120.400 0.143 0.000 2.208 55 K HA 0.588 4.907 4.320 -0.001 0.000 0.247 55 K C -0.580 176.045 176.600 0.042 0.000 0.953 55 K CA -0.953 55.421 56.287 0.146 0.000 0.837 55 K CB 1.704 34.335 32.500 0.218 0.000 1.131 55 K HN 0.774 nan 8.250 nan 0.000 0.431 56 D N -0.612 119.776 120.400 -0.020 0.000 2.664 56 D HA 0.136 4.776 4.640 -0.001 0.000 0.292 56 D C 0.547 176.828 176.300 -0.032 0.000 1.214 56 D CA -0.600 53.387 54.000 -0.022 0.000 0.932 56 D CB 0.273 41.051 40.800 -0.037 0.000 1.420 56 D HN 0.300 nan 8.370 nan 0.000 0.471 57 T N 0.085 114.626 114.554 -0.022 0.000 2.597 57 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 57 T C 1.821 176.496 174.700 -0.041 0.000 1.053 57 T CA 2.990 65.081 62.100 -0.016 0.000 1.165 57 T CB -0.692 68.168 68.868 -0.014 0.000 0.863 57 T HN 0.638 nan 8.240 nan 0.000 0.427 58 A N 1.065 123.843 122.820 -0.071 0.000 1.968 58 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 58 A C 1.499 178.981 177.584 -0.171 0.000 1.169 58 A CA 0.383 52.366 52.037 -0.089 0.000 0.638 58 A CB -0.390 18.566 19.000 -0.074 0.000 0.812 58 A HN 0.385 nan 8.150 nan 0.000 0.446 59 R N -1.477 118.841 120.500 -0.304 0.000 2.679 59 R HA 0.177 4.516 4.340 -0.001 0.000 0.268 59 R C -0.461 175.521 176.300 -0.531 0.000 1.044 59 R CA 0.175 55.870 56.100 -0.674 0.000 1.105 59 R CB -0.158 29.472 30.300 -1.117 0.000 0.989 59 R HN 0.417 nan 8.270 nan 0.000 0.447 60 F N 0.286 120.146 119.950 -0.149 0.000 3.084 60 F HA -0.369 4.158 4.527 -0.001 0.000 0.286 60 F C 1.358 177.104 175.800 -0.091 0.000 0.855 60 F CA 1.292 59.200 58.000 -0.154 0.000 1.091 60 F CB -2.015 36.856 39.000 -0.214 0.000 1.177 60 F HN 0.726 nan 8.300 nan 0.000 0.542 61 K N 1.168 121.581 120.400 0.022 0.000 1.992 61 K HA -0.203 4.116 4.320 -0.001 0.000 0.227 61 K C 0.812 177.435 176.600 0.038 0.000 1.016 61 K CA 2.002 58.301 56.287 0.019 0.000 1.059 61 K CB -0.285 32.212 32.500 -0.006 0.000 0.752 61 K HN 0.424 nan 8.250 nan 0.000 0.449 62 D N -0.838 119.583 120.400 0.035 0.000 2.423 62 D HA -0.014 4.626 4.640 -0.001 0.000 0.255 62 D C 0.964 177.295 176.300 0.051 0.000 1.174 62 D CA -0.241 53.786 54.000 0.045 0.000 1.008 62 D CB 0.628 41.458 40.800 0.050 0.000 1.101 62 D HN 0.457 nan 8.370 nan 0.000 0.516 63 E N -1.039 119.197 120.200 0.061 0.000 2.085 63 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 63 E C 1.831 178.447 176.600 0.027 0.000 0.994 63 E CA 0.637 57.067 56.400 0.050 0.000 0.801 63 E CB -0.050 29.715 29.700 0.108 0.000 0.743 63 E HN 0.444 nan 8.360 nan 0.000 0.453 64 L N 1.510 122.792 121.223 0.099 0.000 2.093 64 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 64 L C 1.531 178.423 176.870 0.036 0.000 1.085 64 L CA 1.873 56.773 54.840 0.100 0.000 0.755 64 L CB -0.421 41.745 42.059 0.178 0.000 0.904 64 L HN 0.061 nan 8.230 nan 0.000 0.435 65 D N -0.249 120.179 120.400 0.047 0.000 2.117 65 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 65 D C 2.342 178.692 176.300 0.083 0.000 0.987 65 D CA 1.767 55.795 54.000 0.047 0.000 0.829 65 D CB -0.120 40.696 40.800 0.027 0.000 0.961 65 D HN 0.427 nan 8.370 nan 0.000 0.460 66 I N 0.526 121.143 120.570 0.077 0.000 2.226 66 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 66 I C 2.309 178.441 176.117 0.026 0.000 1.100 66 I CA 0.759 62.118 61.300 0.098 0.000 1.374 66 I CB -0.135 37.854 38.000 -0.017 0.000 1.057 66 I HN -0.011 nan 8.210 nan 0.000 0.413 67 M N 0.353 119.873 119.600 -0.132 0.000 2.159 67 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 67 M C 2.180 178.415 176.300 -0.108 0.000 1.063 67 M CA 1.718 56.866 55.300 -0.254 0.000 1.110 67 M CB -1.098 31.128 32.600 -0.623 0.000 1.374 67 M HN 0.186 nan 8.290 nan 0.000 0.411 68 K N -0.863 119.522 120.400 -0.024 0.000 2.097 68 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 68 K C 1.943 178.574 176.600 0.052 0.000 1.050 68 K CA 1.149 57.441 56.287 0.009 0.000 0.938 68 K CB -0.441 32.078 32.500 0.031 0.000 0.718 68 K HN 0.201 nan 8.250 nan 0.000 0.442 69 F N 2.260 122.192 119.950 -0.030 0.000 2.095 69 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 69 F C 1.886 177.687 175.800 0.002 0.000 1.104 69 F CA 1.231 59.227 58.000 -0.005 0.000 1.232 69 F CB -0.080 38.963 39.000 0.072 0.000 0.987 69 F HN -0.135 nan 8.300 nan 0.000 0.475 70 I N 0.144 120.671 120.570 -0.072 0.000 2.208 70 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 70 I C 2.601 178.732 176.117 0.025 0.000 1.097 70 I CA 1.286 62.501 61.300 -0.141 0.000 1.363 70 I CB -1.896 36.010 38.000 -0.157 0.000 1.051 70 I HN 0.317 nan 8.210 nan 0.000 0.413 71 C N 0.292 119.550 119.300 -0.071 0.000 2.446 71 C HA -0.080 4.379 4.460 -0.001 0.000 0.279 71 C C 2.551 177.528 174.990 -0.020 0.000 1.366 71 C CA 0.641 59.584 59.018 -0.126 0.000 1.763 71 C CB -0.645 27.005 27.740 -0.152 0.000 1.929 71 C HN 0.470 nan 8.230 nan 0.000 0.509 72 K N 0.028 120.414 120.400 -0.023 0.000 2.758 72 K HA 0.081 4.401 4.320 -0.001 0.000 0.247 72 K C 1.435 178.021 176.600 -0.024 0.000 1.155 72 K CA 0.030 56.319 56.287 0.002 0.000 1.011 72 K CB -0.435 32.063 32.500 -0.003 0.000 1.633 72 K HN -0.010 nan 8.250 nan 0.000 0.438 73 D N 0.961 121.260 120.400 -0.168 0.000 2.149 73 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 73 D C 1.678 177.855 176.300 -0.205 0.000 0.990 73 D CA 1.177 55.081 54.000 -0.161 0.000 0.839 73 D CB -0.125 40.587 40.800 -0.147 0.000 0.948 73 D HN 0.054 nan 8.370 nan 0.000 0.460 74 F N -0.050 119.473 119.950 -0.712 0.000 2.098 74 F HA -0.088 4.438 4.527 -0.001 0.000 0.294 74 F C 2.332 178.077 175.800 -0.091 0.000 1.107 74 F CA 1.202 58.928 58.000 -0.456 0.000 1.234 74 F CB -0.279 38.363 39.000 -0.596 0.000 1.002 74 F HN 0.026 nan 8.300 nan 0.000 0.472 75 W N 1.014 122.294 121.300 -0.034 0.000 2.338 75 W HA -0.242 4.418 4.660 0.000 0.000 0.304 75 W C 2.123 178.643 176.519 0.003 0.000 1.212 75 W CA 2.218 59.595 57.345 0.053 0.000 1.264 75 W CB -0.609 28.920 29.460 0.116 0.000 1.142 75 W HN -0.011 nan 8.180 nan 0.000 0.512 76 T N 0.014 114.659 114.554 0.152 0.000 2.788 76 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 76 T C 1.554 176.203 174.700 -0.085 0.000 1.044 76 T CA 2.111 64.249 62.100 0.063 0.000 1.139 76 T CB -0.633 68.282 68.868 0.079 0.000 0.867 76 T HN 0.071 nan 8.240 nan 0.000 0.454 77 T N 1.752 116.221 114.554 -0.141 0.000 2.665 77 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 77 T C 2.102 176.545 174.700 -0.428 0.000 1.035 77 T CA 1.284 63.252 62.100 -0.221 0.000 1.151 77 T CB -0.443 68.325 68.868 -0.167 0.000 0.862 77 T HN 0.210 nan 8.240 nan 0.000 0.438 78 V N -0.475 119.011 119.914 -0.714 0.000 2.426 78 V HA 0.123 4.242 4.120 -0.001 0.000 0.242 78 V C 1.670 177.077 176.094 -1.145 0.000 1.036 78 V CA 1.220 62.779 62.300 -1.235 0.000 1.044 78 V CB -0.386 30.330 31.823 -1.845 0.000 0.688 78 V HN 0.375 nan 8.190 nan 0.000 0.462 79 F N -0.529 119.108 119.950 -0.521 0.000 2.704 79 F HA 0.364 4.891 4.527 -0.000 0.000 0.304 79 F C 1.188 176.904 175.800 -0.140 0.000 1.094 79 F CA -0.516 57.280 58.000 -0.339 0.000 1.275 79 F CB 0.194 38.921 39.000 -0.455 0.000 1.073 79 F HN -0.070 nan 8.300 nan 0.000 0.586 80 K N 0.926 121.331 120.400 0.009 0.000 3.274 80 K HA -0.235 4.085 4.320 -0.001 0.000 0.300 80 K C -0.179 176.484 176.600 0.105 0.000 1.230 80 K CA 0.980 57.292 56.287 0.041 0.000 0.884 80 K CB -2.172 30.342 32.500 0.024 0.000 1.242 80 K HN 0.600 nan 8.250 nan 0.000 0.467 81 K N -1.159 119.354 120.400 0.189 0.000 2.548 81 K HA 0.469 4.788 4.320 -0.001 0.000 0.282 81 K C -0.704 176.104 176.600 0.347 0.000 1.006 81 K CA -1.110 55.306 56.287 0.214 0.000 0.892 81 K CB 1.459 34.077 32.500 0.197 0.000 1.499 81 K HN -0.066 nan 8.250 nan 0.000 0.433 82 Q N 0.744 120.687 119.800 0.237 0.000 2.212 82 Q HA 0.340 4.679 4.340 -0.001 0.000 0.238 82 Q C 0.086 176.118 176.000 0.053 0.000 0.955 82 Q CA -1.134 54.780 55.803 0.185 0.000 0.906 82 Q CB 0.920 29.703 28.738 0.074 0.000 1.215 82 Q HN 0.385 nan 8.270 nan 0.000 0.478 83 I N 2.225 122.636 120.570 -0.266 0.000 2.880 83 I HA -0.185 3.985 4.170 -0.001 0.000 0.296 83 I C 1.014 177.031 176.117 -0.166 0.000 1.220 83 I CA 0.842 61.884 61.300 -0.430 0.000 1.435 83 I CB 0.233 37.872 38.000 -0.602 0.000 1.339 83 I HN 0.736 nan 8.210 nan 0.000 0.583 84 D N 3.976 124.308 120.400 -0.114 0.000 2.162 84 D HA -0.044 4.595 4.640 -0.001 0.000 0.203 84 D C 0.737 177.006 176.300 -0.051 0.000 0.967 84 D CA 1.182 55.154 54.000 -0.047 0.000 0.840 84 D CB 0.437 41.228 40.800 -0.015 0.000 0.972 84 D HN 0.540 nan 8.370 nan 0.000 0.482 85 N N 0.164 118.820 118.700 -0.074 0.000 2.369 85 N HA 0.195 4.935 4.740 -0.001 0.000 0.287 85 N C -2.004 173.464 175.510 -0.069 0.000 1.067 85 N CA -0.479 52.538 53.050 -0.056 0.000 0.888 85 N CB 2.271 40.736 38.487 -0.038 0.000 1.616 85 N HN -0.103 nan 8.380 nan 0.000 0.482 86 L N 3.331 124.525 121.223 -0.048 0.000 2.313 86 L HA 0.596 4.936 4.340 -0.001 0.000 0.283 86 L C -0.791 176.075 176.870 -0.005 0.000 1.013 86 L CA -0.273 54.551 54.840 -0.026 0.000 0.816 86 L CB 0.924 42.972 42.059 -0.018 0.000 1.236 86 L HN 0.498 nan 8.230 nan 0.000 0.419 87 R N 2.754 123.251 120.500 -0.005 0.000 2.670 87 R HA 0.741 5.081 4.340 -0.001 0.000 0.289 87 R C -0.981 175.258 176.300 -0.102 0.000 0.965 87 R CA -0.773 55.298 56.100 -0.049 0.000 0.899 87 R CB 2.236 32.504 30.300 -0.053 0.000 1.173 87 R HN 0.672 nan 8.270 nan 0.000 0.456 88 T N 0.086 114.487 114.554 -0.255 0.000 2.903 88 T HA 0.157 4.507 4.350 -0.001 0.000 0.299 88 T C 0.042 174.436 174.700 -0.509 0.000 1.093 88 T CA -0.797 60.997 62.100 -0.509 0.000 1.002 88 T CB 1.074 69.444 68.868 -0.831 0.000 1.127 88 T HN 0.746 nan 8.240 nan 0.000 0.488 89 N N 1.930 120.377 118.700 -0.422 0.000 2.398 89 N HA 0.038 4.777 4.740 -0.001 0.000 0.188 89 N C 0.599 176.024 175.510 -0.142 0.000 1.122 89 N CA 0.472 53.384 53.050 -0.232 0.000 0.866 89 N CB -0.534 37.873 38.487 -0.134 0.000 0.970 89 N HN 0.829 nan 8.380 nan 0.000 0.462 90 H N -1.222 117.712 119.070 -0.226 0.000 3.179 90 H HA -0.121 4.435 4.556 -0.001 0.000 0.250 90 H C -0.431 174.825 175.328 -0.121 0.000 1.142 90 H CA 1.197 57.149 56.048 -0.161 0.000 1.165 90 H CB -1.426 28.289 29.762 -0.079 0.000 1.253 90 H HN 0.430 nan 8.280 nan 0.000 0.325 91 Q N -0.188 119.568 119.800 -0.074 0.000 2.141 91 Q HA 0.349 4.689 4.340 -0.001 0.000 0.248 91 Q C 1.542 177.503 176.000 -0.066 0.000 0.834 91 Q CA 0.632 56.411 55.803 -0.041 0.000 1.096 91 Q CB 1.214 29.935 28.738 -0.029 0.000 1.189 91 Q HN 0.702 nan 8.270 nan 0.000 0.471 92 G N 0.855 109.584 108.800 -0.119 0.000 2.179 92 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.220 92 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.220 92 G C 0.143 174.994 174.900 -0.081 0.000 0.990 92 G CA -0.363 44.707 45.100 -0.050 0.000 0.646 92 G HN 0.312 nan 8.290 nan 0.000 0.517 93 I N 0.659 121.082 120.570 -0.244 0.000 2.406 93 I HA 0.577 4.746 4.170 -0.001 0.000 0.290 93 I C -0.542 175.342 176.117 -0.389 0.000 0.999 93 I CA -1.172 60.021 61.300 -0.179 0.000 1.124 93 I CB 1.378 39.309 38.000 -0.114 0.000 1.289 93 I HN 0.014 nan 8.210 nan 0.000 0.441 94 Y N 4.633 124.906 120.300 -0.046 0.000 2.446 94 Y HA 0.590 5.140 4.550 -0.001 0.000 0.345 94 Y C -0.244 175.630 175.900 -0.044 0.000 0.984 94 Y CA -0.946 57.117 58.100 -0.061 0.000 1.058 94 Y CB 2.239 40.666 38.460 -0.055 0.000 1.220 94 Y HN 0.138 nan 8.280 nan 0.000 0.455 95 V N 4.807 124.771 119.914 0.084 0.000 2.487 95 V HA 0.401 4.521 4.120 -0.001 0.000 0.298 95 V C -1.006 175.099 176.094 0.019 0.000 1.028 95 V CA -0.757 61.566 62.300 0.038 0.000 0.860 95 V CB 1.563 33.380 31.823 -0.009 0.000 0.991 95 V HN 0.443 nan 8.190 nan 0.000 0.427 96 L N 4.711 125.941 121.223 0.012 0.000 2.294 96 L HA 0.522 4.861 4.340 -0.001 0.000 0.283 96 L C -0.067 176.778 176.870 -0.041 0.000 1.015 96 L CA 0.210 55.007 54.840 -0.072 0.000 0.831 96 L CB 1.419 43.377 42.059 -0.167 0.000 1.217 96 L HN 0.688 nan 8.230 nan 0.000 0.420 97 Q N 2.222 121.973 119.800 -0.082 0.000 2.290 97 Q HA 0.304 4.644 4.340 -0.001 0.000 0.259 97 Q C -1.157 174.803 176.000 -0.067 0.000 0.941 97 Q CA -0.494 55.275 55.803 -0.056 0.000 0.912 97 Q CB 1.371 30.081 28.738 -0.048 0.000 1.244 97 Q HN 0.478 nan 8.270 nan 0.000 0.441 98 D N 3.200 123.607 120.400 0.012 0.000 2.414 98 D HA 0.163 4.802 4.640 -0.001 0.000 0.232 98 D C -0.084 176.281 176.300 0.109 0.000 1.070 98 D CA -0.361 53.696 54.000 0.095 0.000 0.839 98 D CB 1.065 42.054 40.800 0.315 0.000 1.079 98 D HN 0.576 nan 8.370 nan 0.000 0.521 99 N N 2.685 121.431 118.700 0.078 0.000 2.396 99 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 99 N C 0.270 175.832 175.510 0.086 0.000 1.028 99 N CA 0.755 53.841 53.050 0.061 0.000 0.893 99 N CB 0.205 38.716 38.487 0.040 0.000 0.967 99 N HN 0.430 nan 8.380 nan 0.000 0.440 100 K N 0.208 120.683 120.400 0.125 0.000 2.895 100 K HA 0.113 4.433 4.320 -0.001 0.000 0.191 100 K C -1.398 175.307 176.600 0.174 0.000 1.117 100 K CA -0.469 55.891 56.287 0.122 0.000 0.988 100 K CB -0.145 32.403 32.500 0.081 0.000 1.181 100 K HN -0.213 nan 8.250 nan 0.000 0.598 101 F N 3.172 123.149 119.950 0.045 0.000 2.502 101 F HA 0.161 4.688 4.527 -0.001 0.000 0.371 101 F C 1.154 176.972 175.800 0.029 0.000 1.083 101 F CA -0.106 57.917 58.000 0.039 0.000 1.174 101 F CB 0.612 39.662 39.000 0.084 0.000 1.096 101 F HN 0.435 nan 8.300 nan 0.000 0.545 102 R N 4.331 124.562 120.500 -0.448 0.000 2.152 102 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 102 R C 1.802 177.934 176.300 -0.281 0.000 1.117 102 R CA 1.231 57.179 56.100 -0.253 0.000 0.981 102 R CB -0.180 30.071 30.300 -0.083 0.000 0.870 102 R HN 0.670 nan 8.270 nan 0.000 0.451 103 L N 0.023 120.912 121.223 -0.557 0.000 2.376 103 L HA -0.090 4.250 4.340 -0.001 0.000 0.219 103 L C 1.223 178.031 176.870 -0.103 0.000 1.133 103 L CA 0.392 55.067 54.840 -0.274 0.000 0.816 103 L CB -0.059 41.833 42.059 -0.279 0.000 0.933 103 L HN 0.125 nan 8.230 nan 0.000 0.449 104 L N -1.175 120.023 121.223 -0.042 0.000 2.616 104 L HA 0.122 4.461 4.340 -0.001 0.000 0.229 104 L C 1.331 178.192 176.870 -0.015 0.000 1.110 104 L CA 0.604 55.452 54.840 0.013 0.000 0.884 104 L CB -0.403 41.743 42.059 0.144 0.000 1.115 104 L HN 0.261 nan 8.230 nan 0.000 0.481 117 A N 2.299 124.819 122.820 -0.500 0.000 1.940 117 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 117 A C 2.643 180.294 177.584 0.111 0.000 1.176 117 A CA 2.795 54.729 52.037 -0.173 0.000 0.631 117 A CB -0.875 17.993 19.000 -0.221 0.000 0.814 117 A HN 0.748 nan 8.150 nan 0.000 0.446 118 S N 1.388 117.121 115.700 0.054 0.000 2.380 118 S HA -0.319 4.150 4.470 -0.001 0.000 0.229 118 S C 1.906 176.590 174.600 0.141 0.000 1.043 118 S CA 1.843 60.099 58.200 0.093 0.000 1.038 118 S CB -0.642 62.600 63.200 0.069 0.000 0.872 118 S HN 0.810 nan 8.310 nan 0.000 0.456 119 K N -0.189 120.263 120.400 0.086 0.000 2.362 119 K HA -0.077 4.242 4.320 -0.001 0.000 0.200 119 K C 1.144 177.696 176.600 -0.079 0.000 1.046 119 K CA 1.184 57.457 56.287 -0.024 0.000 0.952 119 K CB -0.479 31.841 32.500 -0.301 0.000 0.753 119 K HN 0.538 nan 8.250 nan 0.000 0.466 120 Y N 0.867 121.327 120.300 0.267 0.000 2.466 120 Y HA 0.228 4.777 4.550 -0.001 0.000 0.272 120 Y C 1.569 177.771 175.900 0.503 0.000 1.169 120 Y CA 0.083 58.431 58.100 0.414 0.000 1.285 120 Y CB 0.392 39.054 38.460 0.337 0.000 1.078 120 Y HN -0.063 nan 8.280 nan 0.000 0.523 121 L N -1.990 119.522 121.223 0.482 0.000 2.575 121 L HA 0.241 4.580 4.340 -0.001 0.000 0.228 121 L C 2.387 179.532 176.870 0.459 0.000 1.075 121 L CA 0.516 55.627 54.840 0.451 0.000 0.867 121 L CB -0.305 41.876 42.059 0.203 0.000 1.097 121 L HN 0.106 nan 8.230 nan 0.000 0.485 122 A N 0.969 124.021 122.820 0.387 0.000 1.873 122 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 122 A C 2.136 179.963 177.584 0.404 0.000 1.193 122 A CA 1.893 54.130 52.037 0.334 0.000 0.629 122 A CB -0.849 18.308 19.000 0.261 0.000 0.826 122 A HN 0.407 nan 8.150 nan 0.000 0.447 123 F N 1.286 121.460 119.950 0.374 0.000 2.171 123 F HA -0.146 4.380 4.527 -0.001 0.000 0.300 123 F C 2.422 178.444 175.800 0.370 0.000 1.090 123 F CA 2.249 60.470 58.000 0.368 0.000 1.293 123 F CB -0.529 38.760 39.000 0.483 0.000 1.013 123 F HN 0.208 nan 8.300 nan 0.000 0.486 124 T N -0.414 114.525 114.554 0.643 0.000 2.821 124 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 124 T C 2.160 177.048 174.700 0.312 0.000 1.046 124 T CA 1.485 63.878 62.100 0.488 0.000 1.139 124 T CB -1.002 68.251 68.868 0.641 0.000 0.871 124 T HN 0.411 nan 8.240 nan 0.000 0.454 125 C N 1.457 120.984 119.300 0.378 0.000 2.413 125 C HA -0.011 4.448 4.460 -0.001 0.000 0.276 125 C C 3.084 178.194 174.990 0.200 0.000 1.248 125 C CA 0.611 59.813 59.018 0.307 0.000 1.742 125 C CB -1.527 26.389 27.740 0.294 0.000 2.017 125 C HN 0.726 nan 8.230 nan 0.000 0.481 126 G N 0.182 109.070 108.800 0.146 0.000 2.404 126 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.215 126 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.215 126 G C 1.562 176.485 174.900 0.039 0.000 1.174 126 G CA 0.564 45.727 45.100 0.105 0.000 0.780 126 G HN 0.519 nan 8.290 nan 0.000 0.537 127 L N 0.078 121.255 121.223 -0.077 0.000 1.997 127 L HA -0.174 4.166 4.340 -0.001 0.000 0.216 127 L C 2.917 179.881 176.870 0.157 0.000 1.074 127 L CA 1.245 56.080 54.840 -0.009 0.000 0.763 127 L CB -0.431 41.633 42.059 0.007 0.000 0.890 127 L HN 0.230 nan 8.230 nan 0.000 0.434 128 I N -0.817 119.857 120.570 0.174 0.000 2.142 128 I HA -0.329 3.840 4.170 -0.001 0.000 0.240 128 I C 2.830 178.937 176.117 -0.017 0.000 1.078 128 I CA 1.354 62.713 61.300 0.098 0.000 1.343 128 I CB -0.370 37.712 38.000 0.137 0.000 1.046 128 I HN 0.213 nan 8.210 nan 0.000 0.405 129 R N 0.984 121.523 120.500 0.065 0.000 2.091 129 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 129 R C 2.313 178.581 176.300 -0.054 0.000 1.136 129 R CA 1.761 57.922 56.100 0.101 0.000 0.959 129 R CB -0.547 29.911 30.300 0.264 0.000 0.856 129 R HN 0.450 nan 8.270 nan 0.000 0.437 130 G N -0.870 107.748 108.800 -0.305 0.000 2.408 130 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 130 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 130 G C 1.425 176.004 174.900 -0.534 0.000 1.150 130 G CA 0.623 45.105 45.100 -1.030 0.000 0.776 130 G HN 0.506 nan 8.290 nan 0.000 0.542 131 G N 1.157 109.762 108.800 -0.325 0.000 2.459 131 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 131 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 131 G C 1.804 176.480 174.900 -0.374 0.000 1.183 131 G CA 0.849 45.715 45.100 -0.391 0.000 0.776 131 G HN 0.406 nan 8.290 nan 0.000 0.552 132 L N 0.510 121.543 121.223 -0.316 0.000 2.046 132 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 132 L C 3.127 179.889 176.870 -0.180 0.000 1.077 132 L CA 1.286 55.987 54.840 -0.232 0.000 0.747 132 L CB -0.451 41.518 42.059 -0.151 0.000 0.896 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 S N 0.341 115.948 115.700 -0.154 0.000 2.370 133 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 133 S C 1.657 176.186 174.600 -0.119 0.000 1.033 133 S CA 1.858 60.011 58.200 -0.078 0.000 1.011 133 S CB -0.221 62.982 63.200 0.005 0.000 0.852 133 S HN 0.439 nan 8.310 nan 0.000 0.457 134 N N 0.685 119.269 118.700 -0.193 0.000 2.515 134 N HA 0.194 4.933 4.740 -0.001 0.000 0.185 134 N C 0.833 176.211 175.510 -0.221 0.000 1.109 134 N CA 0.365 53.312 53.050 -0.171 0.000 0.903 134 N CB -0.080 38.309 38.487 -0.163 0.000 0.969 134 N HN 0.429 nan 8.380 nan 0.000 0.450 135 L N -1.416 119.643 121.223 -0.274 0.000 2.653 135 L HA 0.312 4.652 4.340 -0.001 0.000 0.231 135 L C 1.018 177.769 176.870 -0.199 0.000 1.153 135 L CA -0.025 54.612 54.840 -0.337 0.000 0.933 135 L CB -0.069 41.693 42.059 -0.495 0.000 1.175 135 L HN 0.152 nan 8.230 nan 0.000 0.473 136 G N 0.903 109.624 108.800 -0.131 0.000 2.157 136 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.248 136 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.248 136 G C 0.123 174.992 174.900 -0.052 0.000 0.979 136 G CA -0.261 44.794 45.100 -0.075 0.000 0.650 136 G HN 0.285 nan 8.290 nan 0.000 0.529 137 I N 0.919 121.451 120.570 -0.064 0.000 2.354 137 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 137 I C 0.317 176.430 176.117 -0.006 0.000 0.989 137 I CA -0.725 60.553 61.300 -0.037 0.000 1.188 137 I CB 1.512 39.475 38.000 -0.061 0.000 1.342 137 I HN -0.086 nan 8.210 nan 0.000 0.457 138 K N 5.148 125.558 120.400 0.016 0.000 2.201 138 K HA 0.522 4.841 4.320 -0.001 0.000 0.278 138 K C -0.407 176.219 176.600 0.043 0.000 1.027 138 K CA -0.362 55.948 56.287 0.039 0.000 0.909 138 K CB 1.643 34.163 32.500 0.033 0.000 1.062 138 K HN 0.749 nan 8.250 nan 0.000 0.465 139 S N 2.295 118.030 115.700 0.058 0.000 2.607 139 S HA 0.620 5.089 4.470 -0.001 0.000 0.273 139 S C -0.642 173.999 174.600 0.069 0.000 1.148 139 S CA -1.089 57.147 58.200 0.061 0.000 0.833 139 S CB 1.209 64.442 63.200 0.054 0.000 1.130 139 S HN 0.459 nan 8.310 nan 0.000 0.470 140 I N 0.221 120.832 120.570 0.068 0.000 2.474 140 I HA 0.762 4.932 4.170 -0.001 0.000 0.294 140 I C -1.075 175.095 176.117 0.087 0.000 1.005 140 I CA -1.154 60.188 61.300 0.071 0.000 1.113 140 I CB 0.992 39.024 38.000 0.053 0.000 1.289 140 I HN 0.504 nan 8.210 nan 0.000 0.436 141 V N 4.301 124.278 119.914 0.105 0.000 2.483 141 V HA 0.585 4.705 4.120 -0.001 0.000 0.297 141 V C 0.304 176.482 176.094 0.139 0.000 1.027 141 V CA -0.250 62.133 62.300 0.138 0.000 0.855 141 V CB 1.731 33.656 31.823 0.170 0.000 0.995 141 V HN 1.030 nan 8.190 nan 0.000 0.424 142 T N 1.632 116.258 114.554 0.120 0.000 2.924 142 T HA 0.967 5.316 4.350 -0.001 0.000 0.291 142 T C -0.432 174.290 174.700 0.036 0.000 1.045 142 T CA -0.512 61.635 62.100 0.077 0.000 1.015 142 T CB 2.402 71.292 68.868 0.037 0.000 1.103 142 T HN 1.246 nan 8.240 nan 0.000 0.496 143 A N 1.224 124.014 122.820 -0.051 0.000 2.587 143 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 143 A C -1.043 176.400 177.584 -0.236 0.000 1.087 143 A CA -1.030 50.843 52.037 -0.273 0.000 0.692 143 A CB 1.614 20.328 19.000 -0.476 0.000 1.291 143 A HN 1.223 nan 8.150 nan 0.000 0.407 144 E N -0.158 119.849 120.200 -0.322 0.000 2.412 144 E HA 0.596 4.945 4.350 -0.001 0.000 0.279 144 E C -1.562 174.892 176.600 -0.243 0.000 0.984 144 E CA -1.011 55.260 56.400 -0.215 0.000 0.788 144 E CB 1.660 31.274 29.700 -0.142 0.000 1.277 144 E HN 0.378 nan 8.360 nan 0.000 0.455 145 V N 2.978 122.794 119.914 -0.162 0.000 2.455 145 V HA 0.048 4.168 4.120 -0.001 0.000 0.273 145 V C 1.014 177.050 176.094 -0.098 0.000 1.045 145 V CA 0.557 62.782 62.300 -0.124 0.000 0.976 145 V CB 0.558 32.332 31.823 -0.080 0.000 0.993 145 V HN 0.886 nan 8.190 nan 0.000 0.475 146 S N 3.496 119.141 115.700 -0.092 0.000 2.315 146 S HA 0.020 4.489 4.470 -0.001 0.000 0.211 146 S C 0.965 175.540 174.600 -0.041 0.000 1.029 146 S CA 0.579 58.740 58.200 -0.066 0.000 0.956 146 S CB -0.004 63.157 63.200 -0.064 0.000 0.918 146 S HN 0.729 nan 8.310 nan 0.000 0.470 147 S N 0.735 116.418 115.700 -0.028 0.000 2.789 147 S HA 0.536 5.005 4.470 -0.001 0.000 0.286 147 S C -0.587 174.013 174.600 -0.001 0.000 1.153 147 S CA -0.682 57.510 58.200 -0.013 0.000 1.084 147 S CB 0.512 63.706 63.200 -0.008 0.000 1.036 147 S HN 0.385 nan 8.310 nan 0.000 0.484 148 M N 6.998 126.599 119.600 0.003 0.000 2.274 148 M HA 0.166 4.645 4.480 -0.001 0.000 0.377 148 M C -1.628 174.689 176.300 0.027 0.000 1.428 148 M CA -0.498 54.813 55.300 0.019 0.000 0.907 148 M CB 0.461 33.074 32.600 0.021 0.000 1.974 148 M HN 0.472 nan 8.290 nan 0.000 0.479 149 P HA 0.270 nan 4.420 nan 0.000 0.266 149 P C -0.762 176.595 177.300 0.096 0.000 1.381 149 P CA -0.056 63.089 63.100 0.075 0.000 0.940 149 P CB -0.123 31.625 31.700 0.080 0.000 1.435 150 A N 0.020 122.871 122.820 0.052 0.000 2.440 150 A HA 0.427 4.747 4.320 -0.001 0.000 0.251 150 A C 0.027 177.601 177.584 -0.017 0.000 1.089 150 A CA 0.066 52.124 52.037 0.036 0.000 0.779 150 A CB -0.100 18.906 19.000 0.010 0.000 1.022 150 A HN 0.334 nan 8.150 nan 0.000 0.492 151 C N 1.427 120.693 119.300 -0.056 0.000 2.797 151 C HA 0.643 5.103 4.460 -0.001 0.000 0.306 151 C C -0.108 174.714 174.990 -0.280 0.000 1.207 151 C CA -0.851 58.021 59.018 -0.244 0.000 1.507 151 C CB 1.834 29.301 27.740 -0.456 0.000 2.028 151 C HN 0.891 nan 8.230 nan 0.000 0.475 152 K N 1.364 121.518 120.400 -0.409 0.000 2.376 152 K HA 0.624 4.944 4.320 -0.001 0.000 0.257 152 K C -1.643 174.652 176.600 -0.508 0.000 0.939 152 K CA -0.176 55.929 56.287 -0.303 0.000 0.809 152 K CB 1.496 33.893 32.500 -0.172 0.000 1.121 152 K HN 0.481 nan 8.250 nan 0.000 0.425 153 F N 1.980 121.867 119.950 -0.106 0.000 2.388 153 F HA 0.245 4.772 4.527 -0.001 0.000 0.358 153 F C 0.479 176.260 175.800 -0.031 0.000 1.122 153 F CA -0.630 57.337 58.000 -0.055 0.000 1.056 153 F CB 1.634 40.614 39.000 -0.034 0.000 1.155 153 F HN 0.338 nan 8.300 nan 0.000 0.461 154 Q N 3.379 123.240 119.800 0.102 0.000 2.303 154 Q HA 0.550 4.890 4.340 -0.001 0.000 0.257 154 Q C -1.477 174.594 176.000 0.118 0.000 0.941 154 Q CA -0.556 55.299 55.803 0.085 0.000 0.931 154 Q CB 1.444 30.201 28.738 0.033 0.000 1.215 154 Q HN 0.554 nan 8.270 nan 0.000 0.437 155 V N 6.201 126.196 119.914 0.136 0.000 2.347 155 V HA 0.368 4.488 4.120 -0.001 0.000 0.280 155 V C -0.188 176.000 176.094 0.157 0.000 1.021 155 V CA -0.415 61.969 62.300 0.140 0.000 0.847 155 V CB 1.214 33.108 31.823 0.118 0.000 0.990 155 V HN 0.856 nan 8.190 nan 0.000 0.444 156 M N 6.056 125.722 119.600 0.110 0.000 2.072 156 M HA 0.535 5.015 4.480 -0.001 0.000 0.331 156 M C -0.832 175.521 176.300 0.088 0.000 1.004 156 M CA -0.504 54.849 55.300 0.088 0.000 0.952 156 M CB 1.525 34.157 32.600 0.054 0.000 1.511 156 M HN 0.311 nan 8.290 nan 0.000 0.422 157 I N 3.284 123.919 120.570 0.108 0.000 2.496 157 I HA 0.103 4.272 4.170 -0.001 0.000 0.285 157 I C 0.478 176.631 176.117 0.059 0.000 1.080 157 I CA 0.080 61.435 61.300 0.091 0.000 1.404 157 I CB 0.456 38.531 38.000 0.125 0.000 1.403 157 I HN 0.741 nan 8.210 nan 0.000 0.539 158 Q N 5.323 125.151 119.800 0.046 0.000 2.288 158 Q HA 0.574 4.914 4.340 -0.001 0.000 0.258 158 Q C 0.080 176.098 176.000 0.030 0.000 0.957 158 Q CA -0.097 55.726 55.803 0.034 0.000 0.919 158 Q CB 1.211 29.966 28.738 0.029 0.000 1.185 158 Q HN 0.752 nan 8.270 nan 0.000 0.408 159 K N 0.000 120.415 120.400 0.025 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 159 K CA 0.000 nan 56.287 nan 0.000 0.838 159 K CB 0.000 nan 32.500 nan 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543