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 2owr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL ESPVTTIVGY HPAARDXXXE KDRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 N N 0.631 119.214 118.700 -0.196 0.000 2.284 2 N HA 0.755 5.495 4.740 0.001 0.000 0.300 2 N C -1.255 174.088 175.510 -0.279 0.000 1.047 2 N CA -0.378 52.533 53.050 -0.233 0.000 0.821 2 N CB 1.964 40.379 38.487 -0.120 0.000 1.337 2 N HN 0.392 nan 8.380 nan 0.000 0.482 3 S N -0.579 114.820 115.700 -0.501 0.000 2.745 3 S HA 0.860 5.331 4.470 0.001 0.000 0.306 3 S C -0.504 173.765 174.600 -0.550 0.000 1.137 3 S CA -0.723 57.200 58.200 -0.460 0.000 0.900 3 S CB 1.046 64.021 63.200 -0.376 0.000 1.176 3 S HN 0.384 nan 8.310 nan 0.000 0.520 4 V N -1.926 117.857 119.914 -0.218 0.000 2.914 4 V HA 0.929 5.049 4.120 0.001 0.000 0.314 4 V C -0.295 175.885 176.094 0.144 0.000 1.084 4 V CA -0.310 61.981 62.300 -0.015 0.000 0.963 4 V CB 1.200 33.021 31.823 -0.002 0.000 1.025 4 V HN 1.124 nan 8.190 nan 0.000 0.432 5 T N 1.377 116.044 114.554 0.188 0.000 2.901 5 T HA 0.739 5.089 4.350 0.001 0.000 0.293 5 T C -1.223 173.517 174.700 0.068 0.000 1.084 5 T CA -0.370 61.804 62.100 0.123 0.000 1.008 5 T CB 1.894 70.822 68.868 0.101 0.000 1.170 5 T HN 0.848 nan 8.240 nan 0.000 0.509 6 V N 3.098 123.050 119.914 0.062 0.000 2.581 6 V HA 0.762 4.882 4.120 0.001 0.000 0.303 6 V C 0.377 176.531 176.094 0.099 0.000 1.041 6 V CA -0.073 62.277 62.300 0.082 0.000 0.907 6 V CB 1.512 33.382 31.823 0.077 0.000 0.994 6 V HN 1.163 nan 8.190 nan 0.000 0.442 7 S N 2.813 118.605 115.700 0.153 0.000 4.294 7 S HA 0.330 4.800 4.470 0.001 0.000 0.254 7 S C 0.464 175.229 174.600 0.274 0.000 1.087 7 S CA 0.124 58.452 58.200 0.214 0.000 1.452 7 S CB 1.053 64.419 63.200 0.277 0.000 1.502 7 S HN 0.791 nan 8.310 nan 0.000 0.698 8 H N 0.679 119.845 119.070 0.160 0.000 3.058 8 H HA 0.687 5.243 4.556 0.000 0.000 0.266 8 H C -0.185 174.952 175.328 -0.320 0.000 1.135 8 H CA 0.628 56.700 56.048 0.039 0.000 1.174 8 H CB 0.762 30.502 29.762 -0.036 0.000 1.581 8 H HN 1.211 nan 8.280 nan 0.000 0.553 9 A N 0.925 123.566 122.820 -0.300 0.000 2.252 9 A HA -0.030 4.291 4.320 0.001 0.000 0.636 9 A C -2.440 175.078 177.584 -0.109 0.000 0.140 9 A CA -0.246 51.219 52.037 -0.954 0.000 0.148 9 A CB -0.900 16.929 19.000 -1.951 0.000 3.671 9 A HN 0.231 nan 8.150 nan 0.000 0.521 10 P HA 0.154 nan 4.420 nan 0.000 0.252 10 P C 0.697 178.013 177.300 0.028 0.000 1.265 10 P CA 1.429 64.484 63.100 -0.075 0.000 0.775 10 P CB -0.535 31.194 31.700 0.048 0.000 1.128 11 Y N -3.200 117.183 120.300 0.139 0.000 3.035 11 Y HA -0.244 4.306 4.550 0.000 0.000 0.474 11 Y C 0.614 176.550 175.900 0.060 0.000 1.222 11 Y CA 1.727 59.875 58.100 0.081 0.000 2.575 11 Y CB -2.585 35.890 38.460 0.025 0.000 0.874 11 Y HN 0.032 nan 8.280 nan 0.000 0.516 12 T N 1.662 116.326 114.554 0.184 0.000 2.881 12 T HA 0.743 5.093 4.350 0.001 0.000 0.290 12 T C -0.452 174.281 174.700 0.055 0.000 1.000 12 T CA -0.473 61.691 62.100 0.105 0.000 0.978 12 T CB 1.595 70.521 68.868 0.097 0.000 0.997 12 T HN 0.108 nan 8.240 nan 0.000 0.443 13 I N 3.009 123.584 120.570 0.008 0.000 2.382 13 I HA 0.310 4.481 4.170 0.001 0.000 0.285 13 I C 0.246 176.422 176.117 0.098 0.000 1.007 13 I CA -0.644 60.639 61.300 -0.029 0.000 1.142 13 I CB 1.741 39.559 38.000 -0.304 0.000 1.289 13 I HN 0.492 nan 8.210 nan 0.000 0.453 14 T N 5.809 120.415 114.554 0.087 0.000 2.845 14 T HA 0.534 4.884 4.350 0.001 0.000 0.288 14 T C -0.762 174.013 174.700 0.125 0.000 0.980 14 T CA -0.239 61.890 62.100 0.048 0.000 1.071 14 T CB 0.641 69.514 68.868 0.009 0.000 0.941 14 T HN 0.487 nan 8.240 nan 0.000 0.487 15 Y N -0.442 119.871 120.300 0.022 0.000 2.571 15 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 15 Y C -0.501 175.500 175.900 0.169 0.000 1.076 15 Y CA -1.657 56.480 58.100 0.062 0.000 1.029 15 Y CB 0.657 39.127 38.460 0.017 0.000 1.308 15 Y HN 0.687 nan 8.280 nan 0.000 0.461 16 H N 2.077 121.361 119.070 0.357 0.000 2.707 16 H HA 0.196 4.753 4.556 0.001 0.000 0.359 16 H C 1.118 176.688 175.328 0.403 0.000 1.113 16 H CA 0.494 56.729 56.048 0.311 0.000 1.422 16 H CB 0.952 30.929 29.762 0.357 0.000 1.443 16 H HN 0.830 nan 8.280 nan 0.000 0.591 17 N N 2.536 121.172 118.700 -0.108 0.000 2.258 17 N HA -0.193 4.547 4.740 0.001 0.000 0.187 17 N C 0.561 176.245 175.510 0.289 0.000 1.012 17 N CA 1.333 54.440 53.050 0.095 0.000 0.870 17 N CB -0.022 38.413 38.487 -0.088 0.000 0.977 17 N HN 0.695 nan 8.380 nan 0.000 0.434 18 D N -0.901 119.752 120.400 0.421 0.000 2.265 18 D HA -0.159 4.482 4.640 0.001 0.000 0.208 18 D C 1.290 177.674 176.300 0.139 0.000 0.977 18 D CA 0.734 54.846 54.000 0.188 0.000 0.871 18 D CB -0.395 40.359 40.800 -0.077 0.000 0.925 18 D HN 0.478 nan 8.370 nan 0.000 0.485 19 W N 0.763 122.241 121.300 0.297 0.000 3.003 19 W HA 0.076 4.736 4.660 0.000 0.000 0.257 19 W C 2.198 178.654 176.519 -0.105 0.000 1.308 19 W CA -0.250 57.156 57.345 0.102 0.000 1.529 19 W CB 0.017 29.540 29.460 0.105 0.000 1.115 19 W HN -0.082 nan 8.180 nan 0.000 0.659 20 E N 1.615 121.969 120.200 0.256 0.000 2.114 20 E HA -0.232 4.118 4.350 0.001 0.000 0.199 20 E C -0.621 175.978 176.600 -0.002 0.000 1.008 20 E CA 1.823 58.306 56.400 0.138 0.000 0.810 20 E CB -1.284 28.570 29.700 0.257 0.000 0.739 20 E HN 0.039 nan 8.360 nan 0.000 0.456 21 P HA -0.075 nan 4.420 nan 0.000 0.231 21 P C 0.742 177.988 177.300 -0.090 0.000 1.158 21 P CA 0.677 63.772 63.100 -0.008 0.000 0.763 21 P CB 0.240 31.992 31.700 0.086 0.000 0.805 22 V N -1.933 117.869 119.914 -0.186 0.000 3.645 22 V HA 0.050 4.170 4.120 0.001 0.000 0.275 22 V C 1.825 177.837 176.094 -0.138 0.000 1.356 22 V CA 0.574 62.777 62.300 -0.162 0.000 1.051 22 V CB -0.413 31.263 31.823 -0.245 0.000 0.828 22 V HN 0.010 nan 8.190 nan 0.000 0.441 23 M N -0.345 119.128 119.600 -0.212 0.000 2.175 23 M HA -0.061 4.419 4.480 0.001 0.000 0.264 23 M C 2.274 178.459 176.300 -0.193 0.000 1.063 23 M CA 1.415 56.535 55.300 -0.299 0.000 1.119 23 M CB -1.211 31.040 32.600 -0.583 0.000 1.377 23 M HN 0.283 nan 8.290 nan 0.000 0.415 24 S N 0.317 115.934 115.700 -0.139 0.000 2.368 24 S HA -0.133 4.338 4.470 0.001 0.000 0.224 24 S C 1.908 176.413 174.600 -0.157 0.000 1.029 24 S CA 0.994 59.126 58.200 -0.113 0.000 0.988 24 S CB -0.185 62.966 63.200 -0.081 0.000 0.838 24 S HN 0.528 nan 8.310 nan 0.000 0.462 25 Q N 0.231 119.915 119.800 -0.193 0.000 2.124 25 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 25 Q C 2.220 178.014 176.000 -0.343 0.000 0.977 25 Q CA 0.982 56.569 55.803 -0.362 0.000 0.850 25 Q CB -0.298 28.260 28.738 -0.301 0.000 0.901 25 Q HN 0.352 nan 8.270 nan 0.000 0.429 26 L N 0.155 121.317 121.223 -0.101 0.000 1.994 26 L HA -0.166 4.174 4.340 0.001 0.000 0.208 26 L C 2.121 179.029 176.870 0.064 0.000 1.071 26 L CA 1.513 56.385 54.840 0.053 0.000 0.745 26 L CB -0.646 41.407 42.059 -0.009 0.000 0.892 26 L HN -0.014 nan 8.230 nan 0.000 0.431 27 V N -0.071 119.825 119.914 -0.031 0.000 2.252 27 V HA -0.345 3.775 4.120 0.001 0.000 0.249 27 V C 2.596 178.726 176.094 0.061 0.000 1.056 27 V CA 2.178 64.491 62.300 0.022 0.000 1.022 27 V CB -0.720 31.091 31.823 -0.021 0.000 0.641 27 V HN 0.517 nan 8.190 nan 0.000 0.445 28 E N -0.538 119.639 120.200 -0.039 0.000 2.048 28 E HA -0.247 4.104 4.350 0.001 0.000 0.202 28 E C 2.151 178.793 176.600 0.070 0.000 1.021 28 E CA 1.915 58.280 56.400 -0.058 0.000 0.825 28 E CB -0.238 29.318 29.700 -0.240 0.000 0.756 28 E HN 0.565 nan 8.360 nan 0.000 0.454 29 F N -0.477 119.515 119.950 0.071 0.000 2.186 29 F HA -0.166 4.362 4.527 0.001 0.000 0.299 29 F C 2.286 178.126 175.800 0.066 0.000 1.090 29 F CA 0.750 58.791 58.000 0.069 0.000 1.307 29 F CB -1.060 38.002 39.000 0.104 0.000 1.019 29 F HN 0.135 nan 8.300 nan 0.000 0.489 30 Y N 1.268 121.678 120.300 0.183 0.000 2.200 30 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 30 Y C 2.199 178.104 175.900 0.009 0.000 1.137 30 Y CA 1.468 59.614 58.100 0.076 0.000 1.163 30 Y CB -0.657 37.877 38.460 0.122 0.000 0.988 30 Y HN -0.063 nan 8.280 nan 0.000 0.518 31 N N 0.641 119.351 118.700 0.017 0.000 2.223 31 N HA -0.178 4.562 4.740 0.001 0.000 0.185 31 N C 1.619 177.042 175.510 -0.146 0.000 1.016 31 N CA 1.676 54.674 53.050 -0.086 0.000 0.863 31 N CB -0.427 38.075 38.487 0.026 0.000 0.983 31 N HN 0.739 nan 8.380 nan 0.000 0.429 32 E N -0.389 119.784 120.200 -0.045 0.000 2.427 32 E HA 0.002 4.352 4.350 0.001 0.000 0.196 32 E C 1.182 177.775 176.600 -0.011 0.000 1.028 32 E CA 0.605 57.007 56.400 0.003 0.000 0.864 32 E CB 0.117 29.864 29.700 0.079 0.000 0.813 32 E HN 0.051 nan 8.360 nan 0.000 0.514 33 V N 0.408 120.222 119.914 -0.168 0.000 3.359 33 V HA 0.161 4.282 4.120 0.001 0.000 0.245 33 V C 2.153 177.945 176.094 -0.503 0.000 1.247 33 V CA 0.847 63.004 62.300 -0.239 0.000 1.145 33 V CB 0.718 32.398 31.823 -0.238 0.000 0.906 33 V HN 0.372 nan 8.190 nan 0.000 0.464 34 A N 1.122 123.486 122.820 -0.759 0.000 1.883 34 A HA -0.233 4.088 4.320 0.001 0.000 0.217 34 A C 2.442 179.677 177.584 -0.581 0.000 1.186 34 A CA 2.568 54.083 52.037 -0.870 0.000 0.624 34 A CB -0.799 17.470 19.000 -1.220 0.000 0.822 34 A HN 0.702 nan 8.150 nan 0.000 0.444 35 S N -2.018 113.297 115.700 -0.642 0.000 2.419 35 S HA -0.183 4.288 4.470 0.001 0.000 0.235 35 S C 1.797 176.111 174.600 -0.476 0.000 1.019 35 S CA 1.021 58.901 58.200 -0.533 0.000 0.982 35 S CB -0.533 62.285 63.200 -0.636 0.000 0.789 35 S HN 0.707 nan 8.310 nan 0.000 0.490 36 W N 1.301 122.286 121.300 -0.524 0.000 2.480 36 W HA 0.273 4.933 4.660 0.000 0.000 0.299 36 W C 2.193 178.188 176.519 -0.874 0.000 1.187 36 W CA -0.123 56.858 57.345 -0.607 0.000 1.347 36 W CB -0.928 28.146 29.460 -0.644 0.000 1.121 36 W HN 0.339 nan 8.180 nan 0.000 0.533 37 L N 0.380 121.018 121.223 -0.976 0.000 2.011 37 L HA -0.327 4.013 4.340 0.001 0.000 0.225 37 L C 2.264 178.904 176.870 -0.383 0.000 1.084 37 L CA 1.746 56.038 54.840 -0.914 0.000 0.791 37 L CB -0.813 40.801 42.059 -0.741 0.000 0.898 37 L HN -0.116 nan 8.230 nan 0.000 0.440 38 L N -0.525 120.559 121.223 -0.230 0.000 2.478 38 L HA -0.064 4.276 4.340 0.001 0.000 0.223 38 L C 2.488 179.351 176.870 -0.011 0.000 1.140 38 L CA 1.280 56.096 54.840 -0.040 0.000 0.842 38 L CB -0.855 41.189 42.059 -0.024 0.000 0.953 38 L HN 0.208 nan 8.230 nan 0.000 0.452 39 R N -0.388 120.079 120.500 -0.055 0.000 2.200 39 R HA -0.092 4.248 4.340 0.001 0.000 0.234 39 R C -0.047 176.284 176.300 0.051 0.000 1.127 39 R CA 0.649 56.742 56.100 -0.012 0.000 0.989 39 R CB -0.269 30.018 30.300 -0.022 0.000 0.869 39 R HN 0.379 nan 8.270 nan 0.000 0.459 40 D N 0.867 121.331 120.400 0.108 0.000 2.193 40 D HA 0.110 4.750 4.640 0.001 0.000 0.249 40 D C -0.329 176.063 176.300 0.152 0.000 1.034 40 D CA -0.291 53.799 54.000 0.151 0.000 0.902 40 D CB 1.039 41.988 40.800 0.248 0.000 1.182 40 D HN -0.009 nan 8.370 nan 0.000 0.436 41 E N 0.475 120.741 120.200 0.111 0.000 2.376 41 E HA 0.190 4.540 4.350 0.001 0.000 0.266 41 E C -0.045 176.636 176.600 0.134 0.000 1.009 41 E CA 0.178 56.640 56.400 0.103 0.000 0.902 41 E CB 0.675 30.415 29.700 0.066 0.000 0.972 41 E HN 0.397 nan 8.360 nan 0.000 0.439 42 T N -0.394 114.262 114.554 0.170 0.000 2.908 42 T HA 0.407 4.757 4.350 0.001 0.000 0.290 42 T C -0.225 174.579 174.700 0.174 0.000 1.034 42 T CA -0.976 61.261 62.100 0.228 0.000 1.010 42 T CB 1.839 70.990 68.868 0.472 0.000 1.068 42 T HN 0.201 nan 8.240 nan 0.000 0.481 43 S N 3.174 118.962 115.700 0.147 0.000 2.433 43 S HA 0.618 5.088 4.470 0.001 0.000 0.310 43 S C -2.415 172.274 174.600 0.148 0.000 1.097 43 S CA -1.651 56.624 58.200 0.124 0.000 1.103 43 S CB 0.584 63.831 63.200 0.079 0.000 0.992 43 S HN 0.669 nan 8.310 nan 0.000 0.469 44 P HA 0.339 nan 4.420 nan 0.000 0.302 44 P C -0.074 177.323 177.300 0.160 0.000 1.307 44 P CA -0.776 62.410 63.100 0.143 0.000 0.754 44 P CB 0.472 32.227 31.700 0.092 0.000 1.298 45 I N 1.042 121.619 120.570 0.013 0.000 2.813 45 I HA -0.009 4.161 4.170 0.001 0.000 0.287 45 I C -1.316 174.509 176.117 -0.487 0.000 1.196 45 I CA -1.609 59.616 61.300 -0.124 0.000 1.421 45 I CB -0.177 37.776 38.000 -0.079 0.000 1.365 45 I HN 0.326 nan 8.210 nan 0.000 0.591 46 P HA -0.184 nan 4.420 nan 0.000 0.216 46 P C 0.769 177.630 177.300 -0.731 0.000 1.154 46 P CA 1.402 63.638 63.100 -1.441 0.000 0.865 46 P CB 0.089 31.384 31.700 -0.674 0.000 0.789 47 D N -1.174 119.031 120.400 -0.324 0.000 2.351 47 D HA -0.112 4.529 4.640 0.001 0.000 0.216 47 D C 1.465 177.720 176.300 -0.075 0.000 0.968 47 D CA 0.942 54.869 54.000 -0.122 0.000 0.899 47 D CB -0.120 40.650 40.800 -0.051 0.000 0.907 47 D HN 0.208 nan 8.370 nan 0.000 0.514 48 K N -0.450 119.871 120.400 -0.131 0.000 2.360 48 K HA 0.069 4.389 4.320 0.001 0.000 0.196 48 K C 1.552 178.158 176.600 0.010 0.000 1.049 48 K CA -0.243 56.023 56.287 -0.034 0.000 1.049 48 K CB 0.009 32.498 32.500 -0.018 0.000 0.881 48 K HN 0.059 nan 8.250 nan 0.000 0.542 49 F N 0.741 120.592 119.950 -0.165 0.000 2.111 49 F HA -0.199 4.328 4.527 0.000 0.000 0.300 49 F C 1.501 176.913 175.800 -0.647 0.000 1.088 49 F CA 1.358 59.075 58.000 -0.471 0.000 1.243 49 F CB -0.628 37.952 39.000 -0.701 0.000 0.996 49 F HN -0.062 nan 8.300 nan 0.000 0.483 50 F N -1.053 118.942 119.950 0.076 0.000 2.688 50 F HA 0.248 4.776 4.527 0.001 0.000 0.310 50 F C 1.839 177.606 175.800 -0.055 0.000 1.098 50 F CA -0.410 57.563 58.000 -0.045 0.000 1.228 50 F CB -0.847 38.123 39.000 -0.049 0.000 1.042 50 F HN -0.125 nan 8.300 nan 0.000 0.557 51 I N -1.455 119.174 120.570 0.098 0.000 2.530 51 I HA -0.231 3.939 4.170 0.001 0.000 0.257 51 I C 2.144 178.306 176.117 0.075 0.000 1.179 51 I CA 1.464 62.812 61.300 0.080 0.000 1.440 51 I CB -0.321 37.714 38.000 0.058 0.000 1.087 51 I HN 0.085 nan 8.210 nan 0.000 0.440 52 Q N 1.306 121.138 119.800 0.054 0.000 2.435 52 Q HA 0.126 4.467 4.340 0.001 0.000 0.207 52 Q C 1.899 177.978 176.000 0.131 0.000 0.956 52 Q CA 0.884 56.765 55.803 0.131 0.000 0.917 52 Q CB -0.234 28.598 28.738 0.157 0.000 0.997 52 Q HN 0.678 nan 8.270 nan 0.000 0.497 53 L N -0.134 121.035 121.223 -0.090 0.000 2.549 53 L HA -0.104 4.237 4.340 0.001 0.000 0.229 53 L C 1.624 178.498 176.870 0.006 0.000 1.158 53 L CA 0.849 55.392 54.840 -0.496 0.000 0.842 53 L CB -0.267 41.458 42.059 -0.557 0.000 0.952 53 L HN 0.149 nan 8.230 nan 0.000 0.452 54 K N -0.579 119.910 120.400 0.149 0.000 2.365 54 K HA 0.006 4.326 4.320 0.001 0.000 0.197 54 K C 0.564 177.328 176.600 0.274 0.000 1.042 54 K CA 0.122 56.544 56.287 0.225 0.000 0.987 54 K CB 0.195 32.784 32.500 0.148 0.000 0.779 54 K HN 0.230 nan 8.250 nan 0.000 0.484 55 Q N 1.859 121.828 119.800 0.281 0.000 2.297 55 Q HA 0.128 4.468 4.340 0.001 0.000 0.267 55 Q C -2.325 173.751 176.000 0.127 0.000 1.006 55 Q CA -1.916 54.010 55.803 0.204 0.000 0.896 55 Q CB 0.747 29.627 28.738 0.236 0.000 1.186 55 Q HN 0.105 nan 8.270 nan 0.000 0.392 56 P HA 0.030 nan 4.420 nan 0.000 0.269 56 P C 0.099 177.186 177.300 -0.356 0.000 1.215 56 P CA 0.121 62.836 63.100 -0.641 0.000 0.780 56 P CB 0.865 32.168 31.700 -0.662 0.000 0.898 57 L N 1.333 122.262 121.223 -0.490 0.000 2.642 57 L HA 0.230 4.570 4.340 0.001 0.000 0.233 57 L C 2.502 179.107 176.870 -0.441 0.000 1.077 57 L CA 0.227 54.703 54.840 -0.607 0.000 0.879 57 L CB -0.211 41.107 42.059 -1.235 0.000 1.151 57 L HN 0.235 nan 8.230 nan 0.000 0.495 58 R N 1.236 121.562 120.500 -0.289 0.000 2.235 58 R HA -0.058 4.283 4.340 0.001 0.000 0.213 58 R C 1.164 177.425 176.300 -0.065 0.000 1.059 58 R CA 1.202 57.257 56.100 -0.075 0.000 0.997 58 R CB -0.214 30.075 30.300 -0.020 0.000 0.884 58 R HN 0.454 nan 8.270 nan 0.000 0.462 59 N N 0.505 119.144 118.700 -0.102 0.000 2.230 59 N HA -0.014 4.727 4.740 0.001 0.000 0.202 59 N C -0.481 174.978 175.510 -0.084 0.000 1.119 59 N CA 0.122 53.125 53.050 -0.079 0.000 0.851 59 N CB 0.431 38.874 38.487 -0.074 0.000 0.990 59 N HN -0.172 nan 8.380 nan 0.000 0.497 60 K N 1.159 121.501 120.400 -0.097 0.000 2.159 60 K HA 0.287 4.607 4.320 0.001 0.000 0.266 60 K C 0.929 177.490 176.600 -0.065 0.000 0.975 60 K CA -0.340 55.895 56.287 -0.087 0.000 0.865 60 K CB 2.140 34.578 32.500 -0.103 0.000 1.087 60 K HN 0.380 nan 8.250 nan 0.000 0.446 61 R N -0.306 120.156 120.500 -0.063 0.000 2.521 61 R HA 0.244 4.584 4.340 0.001 0.000 0.289 61 R C -0.163 176.116 176.300 -0.034 0.000 0.936 61 R CA -0.228 55.842 56.100 -0.051 0.000 1.089 61 R CB 0.532 30.798 30.300 -0.057 0.000 1.348 61 R HN 0.132 nan 8.270 nan 0.000 0.536 62 V N 1.664 121.562 119.914 -0.027 0.000 2.638 62 V HA 0.303 4.423 4.120 0.001 0.000 0.306 62 V C -0.853 175.273 176.094 0.053 0.000 1.052 62 V CA -1.166 61.151 62.300 0.027 0.000 0.885 62 V CB 1.931 33.785 31.823 0.052 0.000 0.999 62 V HN 0.303 nan 8.190 nan 0.000 0.424 63 C N 5.999 125.343 119.300 0.073 0.000 2.303 63 C HA 0.769 5.230 4.460 0.001 0.000 0.326 63 C C -0.064 175.015 174.990 0.147 0.000 1.285 63 C CA -0.197 58.879 59.018 0.097 0.000 1.675 63 C CB 0.383 28.146 27.740 0.039 0.000 2.289 63 C HN 0.709 nan 8.230 nan 0.000 0.512 64 V N 6.630 126.646 119.914 0.169 0.000 2.328 64 V HA 0.379 4.500 4.120 0.001 0.000 0.278 64 V C 0.200 176.400 176.094 0.176 0.000 1.021 64 V CA -0.366 61.976 62.300 0.070 0.000 0.838 64 V CB 0.815 32.635 31.823 -0.004 0.000 0.999 64 V HN 1.008 nan 8.190 nan 0.000 0.447 65 C N 4.937 124.286 119.300 0.083 0.000 2.345 65 C HA 0.902 5.362 4.460 0.001 0.000 0.323 65 C C 0.756 175.873 174.990 0.212 0.000 1.276 65 C CA -0.102 59.047 59.018 0.218 0.000 1.543 65 C CB 0.077 27.879 27.740 0.103 0.000 2.211 65 C HN 1.020 nan 8.230 nan 0.000 0.493 66 G N 3.890 112.871 108.800 0.301 0.000 2.537 66 G HA2 0.507 4.467 3.960 0.001 0.000 0.323 66 G HA3 0.507 4.467 3.960 0.001 0.000 0.323 66 G C 0.420 175.440 174.900 0.199 0.000 1.207 66 G CA -0.524 44.713 45.100 0.228 0.000 0.976 66 G HN 0.731 nan 8.290 nan 0.000 0.487 67 I N -0.228 120.372 120.570 0.049 0.000 2.252 67 I HA 0.097 4.267 4.170 0.001 0.000 0.245 67 I C 0.656 176.645 176.117 -0.213 0.000 1.102 67 I CA 1.494 62.647 61.300 -0.244 0.000 1.385 67 I CB -0.175 37.573 38.000 -0.420 0.000 1.064 67 I HN 0.695 nan 8.210 nan 0.000 0.414 68 D N -2.438 117.851 120.400 -0.186 0.000 2.768 68 D HA 0.348 4.988 4.640 0.001 0.000 0.327 68 D C -2.922 173.187 176.300 -0.318 0.000 1.302 68 D CA -1.655 52.223 54.000 -0.204 0.000 0.897 68 D CB 0.074 40.872 40.800 -0.003 0.000 1.420 68 D HN -0.263 nan 8.370 nan 0.000 0.494 69 P HA 0.131 nan 4.420 nan 0.000 0.271 69 P C -0.467 176.685 177.300 -0.245 0.000 1.233 69 P CA -0.035 62.870 63.100 -0.325 0.000 0.789 69 P CB -0.017 31.574 31.700 -0.182 0.000 0.951 70 Y N 1.215 121.449 120.300 -0.110 0.000 2.811 70 Y HA -0.041 4.509 4.550 0.001 0.000 0.334 70 Y C -0.680 175.197 175.900 -0.040 0.000 1.247 70 Y CA -0.951 57.114 58.100 -0.059 0.000 1.526 70 Y CB -1.026 37.411 38.460 -0.037 0.000 1.284 70 Y HN 0.446 nan 8.280 nan 0.000 0.586 71 P HA -0.152 nan 4.420 nan 0.000 0.221 71 P C -0.461 176.875 177.300 0.061 0.000 1.145 71 P CA 1.541 64.677 63.100 0.060 0.000 0.795 71 P CB 0.468 32.194 31.700 0.044 0.000 0.775 72 K N -0.710 119.741 120.400 0.086 0.000 2.508 72 K HA 0.203 4.524 4.320 0.001 0.000 0.260 72 K C -0.333 176.309 176.600 0.071 0.000 0.949 72 K CA -0.766 55.557 56.287 0.060 0.000 0.834 72 K CB 1.839 34.356 32.500 0.028 0.000 1.365 72 K HN -0.242 nan 8.250 nan 0.000 0.437 73 D N -0.144 120.290 120.400 0.057 0.000 3.012 73 D HA -0.144 4.496 4.640 0.001 0.000 0.222 73 D C 0.252 176.615 176.300 0.104 0.000 1.167 73 D CA 1.217 55.248 54.000 0.053 0.000 0.854 73 D CB -1.559 39.245 40.800 0.007 0.000 1.107 73 D HN 0.839 nan 8.370 nan 0.000 0.421 74 G N 0.571 109.453 108.800 0.137 0.000 2.391 74 G HA2 0.225 4.185 3.960 0.001 0.000 0.234 74 G HA3 0.225 4.185 3.960 0.001 0.000 0.234 74 G C 1.204 176.159 174.900 0.091 0.000 1.284 74 G CA 0.744 45.927 45.100 0.138 0.000 0.873 74 G HN 0.276 nan 8.290 nan 0.000 0.549 75 T N -1.600 113.004 114.554 0.083 0.000 3.010 75 T HA 0.407 4.757 4.350 0.001 0.000 0.257 75 T C 1.766 176.484 174.700 0.030 0.000 1.020 75 T CA 0.833 62.968 62.100 0.059 0.000 0.938 75 T CB 0.450 69.363 68.868 0.076 0.000 1.049 75 T HN 2.054 nan 8.240 nan 0.000 0.522 76 G N 0.902 109.703 108.800 0.001 0.000 2.234 76 G HA2 -0.217 3.743 3.960 0.001 0.000 0.235 76 G HA3 -0.217 3.743 3.960 0.001 0.000 0.235 76 G C 0.008 174.880 174.900 -0.047 0.000 0.997 76 G CA -0.095 44.984 45.100 -0.035 0.000 0.623 76 G HN 0.727 nan 8.290 nan 0.000 0.514 77 V N 3.005 122.918 119.914 -0.001 0.000 2.350 77 V HA 0.465 4.585 4.120 0.001 0.000 0.276 77 V C -1.808 174.293 176.094 0.012 0.000 1.028 77 V CA -1.647 60.670 62.300 0.027 0.000 0.860 77 V CB 1.523 33.391 31.823 0.074 0.000 0.990 77 V HN 0.106 nan 8.190 nan 0.000 0.453 78 P HA 0.159 nan 4.420 nan 0.000 0.264 78 P C 0.265 177.630 177.300 0.108 0.000 1.183 78 P CA 0.429 63.453 63.100 -0.126 0.000 0.763 78 P CB 0.038 31.706 31.700 -0.053 0.000 0.807 79 F N -1.277 118.600 119.950 -0.122 0.000 2.635 79 F HA -0.254 4.273 4.527 0.000 0.000 0.502 79 F C 0.964 176.959 175.800 0.325 0.000 0.538 79 F CA 1.099 59.122 58.000 0.039 0.000 1.064 79 F CB -1.517 37.530 39.000 0.079 0.000 1.751 79 F HN 0.337 nan 8.300 nan 0.000 0.268 80 E N 1.584 122.013 120.200 0.382 0.000 2.366 80 E HA 0.287 4.637 4.350 0.001 0.000 0.266 80 E C -0.111 176.693 176.600 0.339 0.000 1.015 80 E CA 0.438 57.029 56.400 0.318 0.000 0.906 80 E CB 0.888 30.704 29.700 0.193 0.000 0.979 80 E HN 0.126 nan 8.360 nan 0.000 0.443 81 S N 5.475 121.334 115.700 0.266 0.000 2.539 81 S HA 0.319 4.789 4.470 0.001 0.000 0.235 81 S C -2.030 172.674 174.600 0.174 0.000 1.326 81 S CA -1.574 56.715 58.200 0.148 0.000 1.183 81 S CB 1.090 64.316 63.200 0.044 0.000 1.073 81 S HN 0.409 nan 8.310 nan 0.000 0.480 82 P HA -0.127 nan 4.420 nan 0.000 0.216 82 P C 0.830 178.202 177.300 0.120 0.000 1.150 82 P CA 1.132 64.296 63.100 0.107 0.000 0.843 82 P CB -0.005 31.741 31.700 0.076 0.000 0.787 83 N N -1.499 117.269 118.700 0.114 0.000 2.314 83 N HA -0.052 4.689 4.740 0.001 0.000 0.200 83 N C 0.102 175.737 175.510 0.208 0.000 1.135 83 N CA -0.581 52.543 53.050 0.123 0.000 0.835 83 N CB -1.230 37.298 38.487 0.068 0.000 0.989 83 N HN -0.064 nan 8.380 nan 0.000 0.478 84 F N 0.409 120.381 119.950 0.036 0.000 2.773 84 F HA -0.262 4.265 4.527 0.001 0.000 0.251 84 F C 0.664 176.480 175.800 0.027 0.000 1.020 84 F CA 0.644 58.678 58.000 0.057 0.000 0.924 84 F CB -1.616 37.444 39.000 0.100 0.000 0.919 84 F HN 0.265 nan 8.300 nan 0.000 0.846 85 T N -0.023 114.460 114.554 -0.119 0.000 2.958 85 T HA 0.141 4.491 4.350 0.001 0.000 0.256 85 T C 0.601 175.158 174.700 -0.237 0.000 0.983 85 T CA 0.032 62.028 62.100 -0.174 0.000 0.924 85 T CB 0.090 68.904 68.868 -0.090 0.000 1.136 85 T HN 0.060 nan 8.240 nan 0.000 0.506 86 K N 2.487 122.711 120.400 -0.294 0.000 2.276 86 K HA 0.266 4.587 4.320 0.001 0.000 0.283 86 K C 0.955 177.445 176.600 -0.184 0.000 1.044 86 K CA -0.253 55.831 56.287 -0.338 0.000 0.944 86 K CB 1.537 33.560 32.500 -0.794 0.000 1.012 86 K HN 0.166 nan 8.250 nan 0.000 0.472 87 K N 1.632 121.977 120.400 -0.091 0.000 2.074 87 K HA -0.182 4.138 4.320 0.001 0.000 0.209 87 K C 1.658 178.281 176.600 0.039 0.000 1.048 87 K CA 1.650 57.920 56.287 -0.028 0.000 0.926 87 K CB 0.167 32.679 32.500 0.021 0.000 0.713 87 K HN 0.440 nan 8.250 nan 0.000 0.444 88 S N 0.833 116.624 115.700 0.151 0.000 2.353 88 S HA -0.170 4.300 4.470 0.001 0.000 0.222 88 S C 1.805 176.523 174.600 0.196 0.000 1.035 88 S CA 1.417 59.734 58.200 0.194 0.000 1.025 88 S CB -0.222 63.174 63.200 0.327 0.000 0.902 88 S HN 0.303 nan 8.310 nan 0.000 0.440 89 I N 1.301 122.036 120.570 0.276 0.000 2.546 89 I HA -0.029 4.142 4.170 0.001 0.000 0.255 89 I C 1.834 178.085 176.117 0.223 0.000 1.163 89 I CA 1.296 62.778 61.300 0.303 0.000 1.457 89 I CB -0.188 38.084 38.000 0.454 0.000 1.092 89 I HN 0.085 nan 8.210 nan 0.000 0.434 90 K N 0.081 120.482 120.400 0.002 0.000 2.057 90 K HA -0.109 4.211 4.320 0.001 0.000 0.206 90 K C 1.945 178.570 176.600 0.043 0.000 1.050 90 K CA 1.130 57.353 56.287 -0.106 0.000 0.935 90 K CB -0.082 32.197 32.500 -0.368 0.000 0.715 90 K HN 0.204 nan 8.250 nan 0.000 0.439 91 E N 0.722 120.930 120.200 0.013 0.000 2.152 91 E HA -0.107 4.243 4.350 0.001 0.000 0.192 91 E C 1.987 178.564 176.600 -0.039 0.000 0.983 91 E CA 0.870 57.274 56.400 0.006 0.000 0.818 91 E CB -0.027 29.679 29.700 0.010 0.000 0.758 91 E HN 0.352 nan 8.360 nan 0.000 0.467 92 I N 0.987 121.516 120.570 -0.069 0.000 2.202 92 I HA -0.222 3.948 4.170 0.001 0.000 0.242 92 I C 2.472 178.335 176.117 -0.423 0.000 1.091 92 I CA 0.967 62.136 61.300 -0.217 0.000 1.368 92 I CB -0.337 37.540 38.000 -0.206 0.000 1.058 92 I HN -0.017 nan 8.210 nan 0.000 0.410 93 A N 0.152 122.755 122.820 -0.362 0.000 1.948 93 A HA -0.231 4.089 4.320 0.001 0.000 0.220 93 A C 2.470 179.966 177.584 -0.146 0.000 1.177 93 A CA 2.382 54.143 52.037 -0.460 0.000 0.636 93 A CB -0.754 18.314 19.000 0.112 0.000 0.815 93 A HN 0.406 nan 8.150 nan 0.000 0.449 94 S N -0.031 115.687 115.700 0.030 0.000 2.383 94 S HA -0.093 4.377 4.470 0.001 0.000 0.227 94 S C 2.258 176.868 174.600 0.016 0.000 1.026 94 S CA 1.397 59.658 58.200 0.102 0.000 0.981 94 S CB -0.235 63.022 63.200 0.095 0.000 0.818 94 S HN 0.673 nan 8.310 nan 0.000 0.472 95 S N 1.564 117.217 115.700 -0.078 0.000 2.371 95 S HA 0.049 4.520 4.470 0.001 0.000 0.224 95 S C 1.754 176.279 174.600 -0.124 0.000 1.029 95 S CA 0.686 58.823 58.200 -0.104 0.000 0.978 95 S CB -0.262 62.850 63.200 -0.146 0.000 0.833 95 S HN 0.332 nan 8.310 nan 0.000 0.466 96 I N 1.794 122.236 120.570 -0.214 0.000 2.315 96 I HA -0.081 4.090 4.170 0.001 0.000 0.248 96 I C 2.615 178.803 176.117 0.118 0.000 1.117 96 I CA 1.030 62.234 61.300 -0.160 0.000 1.404 96 I CB -1.656 36.067 38.000 -0.462 0.000 1.071 96 I HN 0.300 nan 8.210 nan 0.000 0.419 97 S N 0.794 116.609 115.700 0.191 0.000 2.368 97 S HA -0.182 4.288 4.470 0.001 0.000 0.225 97 S C 2.210 176.892 174.600 0.137 0.000 1.030 97 S CA 1.274 59.620 58.200 0.243 0.000 0.999 97 S CB -0.075 63.297 63.200 0.287 0.000 0.844 97 S HN 0.392 nan 8.310 nan 0.000 0.459 98 R N 0.105 120.653 120.500 0.081 0.000 2.092 98 R HA 0.100 4.440 4.340 0.001 0.000 0.231 98 R C 2.413 178.737 176.300 0.039 0.000 1.119 98 R CA 1.265 57.394 56.100 0.047 0.000 0.970 98 R CB -0.421 29.888 30.300 0.016 0.000 0.864 98 R HN 0.397 nan 8.270 nan 0.000 0.440 99 L N 0.331 121.574 121.223 0.033 0.000 1.988 99 L HA -0.156 4.184 4.340 0.001 0.000 0.207 99 L C 2.475 179.394 176.870 0.082 0.000 1.071 99 L CA 1.906 56.768 54.840 0.036 0.000 0.744 99 L CB -0.404 41.658 42.059 0.006 0.000 0.893 99 L HN 0.358 nan 8.230 nan 0.000 0.433 100 T N -3.954 110.681 114.554 0.135 0.000 2.985 100 T HA 0.076 4.426 4.350 0.001 0.000 0.266 100 T C 1.407 176.184 174.700 0.127 0.000 1.076 100 T CA 0.645 62.846 62.100 0.169 0.000 1.135 100 T CB 0.090 69.132 68.868 0.289 0.000 0.890 100 T HN 0.558 nan 8.240 nan 0.000 0.480 101 G N 0.658 109.523 108.800 0.108 0.000 2.141 101 G HA2 -0.213 3.747 3.960 0.001 0.000 0.242 101 G HA3 -0.213 3.747 3.960 0.001 0.000 0.242 101 G C 0.079 175.014 174.900 0.058 0.000 0.982 101 G CA -0.073 45.071 45.100 0.073 0.000 0.662 101 G HN 0.737 nan 8.290 nan 0.000 0.527 102 V N 2.765 122.713 119.914 0.056 0.000 2.313 102 V HA 0.482 4.602 4.120 0.001 0.000 0.252 102 V C 1.132 177.197 176.094 -0.049 0.000 1.112 102 V CA -0.044 62.220 62.300 -0.059 0.000 0.984 102 V CB -0.057 31.621 31.823 -0.241 0.000 1.157 102 V HN 0.552 nan 8.190 nan 0.000 0.493 103 I N 0.659 121.253 120.570 0.039 0.000 2.934 103 I HA 0.643 4.813 4.170 0.001 0.000 0.315 103 I C -0.181 175.969 176.117 0.055 0.000 0.997 103 I CA -0.559 60.797 61.300 0.093 0.000 1.184 103 I CB 0.829 38.857 38.000 0.047 0.000 1.400 103 I HN 0.452 nan 8.210 nan 0.000 0.549 104 D N 2.963 123.326 120.400 -0.061 0.000 4.847 104 D HA -0.174 4.466 4.640 0.001 0.000 0.237 104 D C -1.511 174.808 176.300 0.031 0.000 1.164 104 D CA 1.344 55.281 54.000 -0.104 0.000 1.196 104 D CB -0.729 40.058 40.800 -0.023 0.000 0.717 104 D HN 0.778 nan 8.370 nan 0.000 0.348 105 Y N -1.574 118.719 120.300 -0.013 0.000 2.677 105 Y HA 0.509 5.059 4.550 0.001 0.000 0.334 105 Y C 0.389 176.244 175.900 -0.075 0.000 1.196 105 Y CA -1.205 56.854 58.100 -0.069 0.000 1.059 105 Y CB 0.853 39.165 38.460 -0.247 0.000 1.315 105 Y HN -0.088 nan 8.280 nan 0.000 0.455 106 K N 0.965 121.380 120.400 0.024 0.000 2.354 106 K HA 0.545 4.866 4.320 0.001 0.000 0.194 106 K C 0.220 176.654 176.600 -0.277 0.000 1.038 106 K CA 0.481 56.736 56.287 -0.054 0.000 1.052 106 K CB 1.118 33.616 32.500 -0.003 0.000 0.861 106 K HN 0.982 nan 8.250 nan 0.000 0.535 107 G N -0.030 108.519 108.800 -0.418 0.000 2.430 107 G HA2 0.318 4.278 3.960 0.001 0.000 0.300 107 G HA3 0.318 4.278 3.960 0.001 0.000 0.300 107 G C -2.384 172.211 174.900 -0.508 0.000 1.330 107 G CA -0.618 43.841 45.100 -1.068 0.000 0.813 107 G HN 0.015 nan 8.290 nan 0.000 0.487 108 Y N 0.545 120.545 120.300 -0.500 0.000 2.479 108 Y HA 0.700 5.251 4.550 0.001 0.000 0.338 108 Y C -1.268 174.599 175.900 -0.054 0.000 1.055 108 Y CA -1.074 56.884 58.100 -0.238 0.000 1.023 108 Y CB 2.594 40.935 38.460 -0.199 0.000 1.287 108 Y HN 0.644 nan 8.280 nan 0.000 0.447 109 N N 5.268 123.649 118.700 -0.532 0.000 2.500 109 N HA 0.262 5.003 4.740 0.001 0.000 0.291 109 N C -0.511 174.786 175.510 -0.355 0.000 1.092 109 N CA -0.419 52.482 53.050 -0.249 0.000 0.890 109 N CB 1.420 39.829 38.487 -0.130 0.000 1.466 109 N HN 0.882 nan 8.380 nan 0.000 0.507 110 L N 2.121 123.286 121.223 -0.097 0.000 2.456 110 L HA 0.033 4.373 4.340 0.001 0.000 0.224 110 L C 1.254 178.128 176.870 0.006 0.000 1.148 110 L CA 0.614 55.448 54.840 -0.011 0.000 0.825 110 L CB -0.122 41.985 42.059 0.079 0.000 0.937 110 L HN 0.509 nan 8.230 nan 0.000 0.450 111 N N 0.276 118.979 118.700 0.006 0.000 2.280 111 N HA 0.013 4.754 4.740 0.001 0.000 0.192 111 N C 1.226 176.730 175.510 -0.009 0.000 1.109 111 N CA 0.226 53.297 53.050 0.035 0.000 0.855 111 N CB 0.287 38.817 38.487 0.073 0.000 0.974 111 N HN 0.456 nan 8.380 nan 0.000 0.482 112 I N -2.904 117.626 120.570 -0.067 0.000 4.025 112 I HA 0.402 4.572 4.170 0.001 0.000 0.336 112 I C -0.583 175.478 176.117 -0.094 0.000 1.390 112 I CA -0.253 61.003 61.300 -0.074 0.000 1.099 112 I CB 0.170 38.119 38.000 -0.086 0.000 1.049 112 I HN -0.184 nan 8.210 nan 0.000 0.394 113 I N 2.710 123.215 120.570 -0.108 0.000 2.331 113 I HA 0.259 4.430 4.170 0.001 0.000 0.292 113 I C -0.361 175.680 176.117 -0.126 0.000 0.998 113 I CA -0.422 60.797 61.300 -0.136 0.000 1.267 113 I CB 0.764 38.663 38.000 -0.169 0.000 1.386 113 I HN 0.032 nan 8.210 nan 0.000 0.476 114 D N 5.269 125.592 120.400 -0.128 0.000 2.425 114 D HA 0.212 4.852 4.640 0.001 0.000 0.247 114 D C 1.117 177.329 176.300 -0.147 0.000 1.147 114 D CA 0.910 54.843 54.000 -0.112 0.000 0.879 114 D CB 1.377 42.122 40.800 -0.092 0.000 1.179 114 D HN 0.921 nan 8.370 nan 0.000 0.456 115 G N 1.253 109.982 108.800 -0.117 0.000 2.176 115 G HA2 -0.234 3.726 3.960 0.001 0.000 0.253 115 G HA3 -0.234 3.726 3.960 0.001 0.000 0.253 115 G C 0.152 174.982 174.900 -0.117 0.000 0.979 115 G CA 0.142 45.170 45.100 -0.121 0.000 0.641 115 G HN 0.493 nan 8.290 nan 0.000 0.530 116 V N 1.251 121.100 119.914 -0.108 0.000 2.459 116 V HA 0.699 4.819 4.120 0.001 0.000 0.295 116 V C 0.190 176.294 176.094 0.017 0.000 1.029 116 V CA -0.640 61.628 62.300 -0.053 0.000 0.874 116 V CB 1.996 33.775 31.823 -0.074 0.000 0.985 116 V HN 0.422 nan 8.190 nan 0.000 0.438 117 I N 7.802 128.411 120.570 0.065 0.000 2.382 117 I HA 0.523 4.693 4.170 0.001 0.000 0.285 117 I C -2.313 173.944 176.117 0.232 0.000 1.007 117 I CA -2.353 59.031 61.300 0.140 0.000 1.142 117 I CB 2.304 40.378 38.000 0.123 0.000 1.289 117 I HN 0.458 nan 8.210 nan 0.000 0.453 118 P HA 0.078 nan 4.420 nan 0.000 0.275 118 P C -1.461 176.141 177.300 0.503 0.000 1.227 118 P CA -0.090 63.231 63.100 0.367 0.000 0.781 118 P CB 0.716 32.633 31.700 0.362 0.000 0.906 119 W N 2.846 124.289 121.300 0.239 0.000 3.127 119 W HA 0.254 4.914 4.660 0.001 0.000 0.330 119 W C -1.449 175.105 176.519 0.058 0.000 1.187 119 W CA -0.516 56.910 57.345 0.135 0.000 1.198 119 W CB 2.622 32.172 29.460 0.149 0.000 1.408 119 W HN 0.252 nan 8.180 nan 0.000 0.529 120 N N 3.921 122.190 118.700 -0.718 0.000 2.392 120 N HA 0.090 4.831 4.740 0.001 0.000 0.283 120 N C 0.322 175.429 175.510 -0.672 0.000 1.003 120 N CA -0.321 52.367 53.050 -0.602 0.000 0.892 120 N CB 1.486 39.576 38.487 -0.662 0.000 1.193 120 N HN 0.463 nan 8.380 nan 0.000 0.487 121 Y N 2.919 123.002 120.300 -0.361 0.000 2.089 121 Y HA -0.110 4.441 4.550 0.001 0.000 0.282 121 Y C -0.054 175.584 175.900 -0.435 0.000 1.139 121 Y CA 1.626 59.565 58.100 -0.269 0.000 1.123 121 Y CB -0.072 38.197 38.460 -0.319 0.000 0.980 121 Y HN 0.460 nan 8.280 nan 0.000 0.493 122 Y N 0.045 120.164 120.300 -0.301 0.000 2.304 122 Y HA 0.281 4.832 4.550 0.000 0.000 0.328 122 Y C 0.488 175.790 175.900 -0.997 0.000 1.123 122 Y CA -1.029 56.713 58.100 -0.598 0.000 1.218 122 Y CB 0.572 38.896 38.460 -0.226 0.000 1.207 122 Y HN -0.069 nan 8.280 nan 0.000 0.495 123 L N 1.680 121.849 121.223 -1.758 0.000 2.592 123 L HA 0.175 4.516 4.340 0.001 0.000 0.227 123 L C 0.415 176.688 176.870 -0.994 0.000 1.127 123 L CA 0.248 54.161 54.840 -1.546 0.000 0.884 123 L CB -0.614 40.257 42.059 -1.980 0.000 1.065 123 L HN 0.647 nan 8.230 nan 0.000 0.457 124 S N -1.678 113.663 115.700 -0.598 0.000 2.596 124 S HA 0.737 5.208 4.470 0.001 0.000 0.270 124 S C -0.648 174.028 174.600 0.127 0.000 1.155 124 S CA -0.863 57.316 58.200 -0.036 0.000 0.827 124 S CB 1.677 64.924 63.200 0.078 0.000 1.130 124 S HN 0.107 nan 8.310 nan 0.000 0.467 125 C N 0.326 119.649 119.300 0.037 0.000 2.994 125 C HA 0.807 5.268 4.460 0.001 0.000 0.304 125 C C -0.301 174.505 174.990 -0.307 0.000 1.273 125 C CA -0.981 57.919 59.018 -0.197 0.000 1.537 125 C CB 0.821 28.492 27.740 -0.115 0.000 2.001 125 C HN 1.272 nan 8.230 nan 0.000 0.471 126 K N 1.170 121.197 120.400 -0.621 0.000 2.448 126 K HA 0.260 4.580 4.320 0.001 0.000 0.278 126 K C -0.189 176.358 176.600 -0.089 0.000 1.009 126 K CA -0.324 55.813 56.287 -0.251 0.000 0.995 126 K CB 0.333 32.723 32.500 -0.183 0.000 0.917 126 K HN 0.746 nan 8.250 nan 0.000 0.481 127 L N 4.853 126.071 121.223 -0.007 0.000 2.628 127 L HA 0.008 4.348 4.340 0.001 0.000 0.274 127 L C 1.161 178.032 176.870 0.001 0.000 1.209 127 L CA 2.261 57.109 54.840 0.013 0.000 0.930 127 L CB -0.032 42.047 42.059 0.033 0.000 1.183 127 L HN 1.008 nan 8.230 nan 0.000 0.492 128 G N 3.106 111.908 108.800 0.004 0.000 2.176 128 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 128 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 128 G C 0.224 175.118 174.900 -0.009 0.000 0.979 128 G CA 0.305 45.407 45.100 0.003 0.000 0.641 128 G HN 0.611 nan 8.290 nan 0.000 0.530 129 E N 1.104 121.288 120.200 -0.028 0.000 2.580 129 E HA 0.360 4.710 4.350 0.001 0.000 0.248 129 E C -0.247 176.318 176.600 -0.058 0.000 1.018 129 E CA -0.440 55.934 56.400 -0.043 0.000 0.775 129 E CB 0.965 30.634 29.700 -0.052 0.000 1.378 129 E HN 0.175 nan 8.360 nan 0.000 0.401 130 T N 2.523 117.055 114.554 -0.038 0.000 2.933 130 T HA -0.048 4.302 4.350 0.001 0.000 0.306 130 T C 0.628 175.303 174.700 -0.041 0.000 1.045 130 T CA 0.320 62.399 62.100 -0.035 0.000 1.143 130 T CB 0.165 69.015 68.868 -0.030 0.000 1.003 130 T HN 0.570 nan 8.240 nan 0.000 0.540 131 K N 0.347 120.735 120.400 -0.019 0.000 3.349 131 K HA -0.232 4.088 4.320 0.001 0.000 0.310 131 K C 1.667 178.207 176.600 -0.100 0.000 1.267 131 K CA 0.894 57.168 56.287 -0.021 0.000 0.920 131 K CB -1.968 30.536 32.500 0.007 0.000 1.240 131 K HN 0.810 nan 8.250 nan 0.000 0.453 132 S N -0.757 114.879 115.700 -0.107 0.000 2.442 132 S HA -0.154 4.317 4.470 0.001 0.000 0.236 132 S C 1.112 175.707 174.600 -0.008 0.000 1.007 132 S CA 1.156 59.293 58.200 -0.105 0.000 0.965 132 S CB -0.305 62.805 63.200 -0.151 0.000 0.773 132 S HN 0.587 nan 8.310 nan 0.000 0.504 133 H N 0.056 119.096 119.070 -0.050 0.000 2.505 133 H HA 0.548 5.104 4.556 0.001 0.000 0.286 133 H C 1.996 177.162 175.328 -0.271 0.000 1.072 133 H CA -0.080 55.965 56.048 -0.005 0.000 1.141 133 H CB 0.271 30.183 29.762 0.250 0.000 1.550 133 H HN 0.507 nan 8.280 nan 0.000 0.547 134 A N 1.533 124.047 122.820 -0.510 0.000 1.917 134 A HA -0.194 4.126 4.320 0.001 0.000 0.219 134 A C 2.241 179.477 177.584 -0.580 0.000 1.182 134 A CA 1.638 53.029 52.037 -1.076 0.000 0.633 134 A CB -0.738 17.808 19.000 -0.757 0.000 0.819 134 A HN 0.611 nan 8.150 nan 0.000 0.448 135 I N -4.526 115.728 120.570 -0.526 0.000 2.614 135 I HA -0.169 4.002 4.170 0.001 0.000 0.258 135 I C 2.047 177.796 176.117 -0.615 0.000 1.189 135 I CA 1.434 62.389 61.300 -0.575 0.000 1.462 135 I CB -0.438 37.143 38.000 -0.698 0.000 1.092 135 I HN 0.266 nan 8.210 nan 0.000 0.442 136 Y N -0.358 119.764 120.300 -0.296 0.000 2.389 136 Y HA 0.137 4.687 4.550 0.001 0.000 0.292 136 Y C 1.839 177.488 175.900 -0.418 0.000 1.117 136 Y CA 0.262 58.110 58.100 -0.420 0.000 1.195 136 Y CB -0.728 37.371 38.460 -0.603 0.000 1.076 136 Y HN 0.087 nan 8.280 nan 0.000 0.548 137 W N 0.523 121.787 121.300 -0.060 0.000 2.770 137 W HA 0.010 4.670 4.660 0.000 0.000 0.256 137 W C 1.798 178.306 176.519 -0.018 0.000 1.291 137 W CA 0.619 57.957 57.345 -0.012 0.000 1.396 137 W CB -0.187 29.304 29.460 0.051 0.000 1.114 137 W HN 0.045 nan 8.180 nan 0.000 0.637 138 D N 1.478 121.943 120.400 0.108 0.000 2.559 138 D HA -0.353 4.288 4.640 0.001 0.000 0.538 138 D C 1.594 177.929 176.300 0.058 0.000 0.913 138 D CA 2.696 56.744 54.000 0.079 0.000 1.524 138 D CB -0.272 40.487 40.800 -0.070 0.000 0.811 138 D HN 0.112 nan 8.370 nan 0.000 0.420 139 K N -0.737 119.592 120.400 -0.120 0.000 2.098 139 K HA 0.135 4.455 4.320 0.001 0.000 0.203 139 K C 2.542 179.090 176.600 -0.087 0.000 1.051 139 K CA 0.683 56.826 56.287 -0.241 0.000 0.957 139 K CB -0.100 31.947 32.500 -0.756 0.000 0.738 139 K HN 0.292 nan 8.250 nan 0.000 0.447 140 I N 1.208 121.784 120.570 0.010 0.000 2.145 140 I HA -0.385 3.785 4.170 0.001 0.000 0.244 140 I C 2.136 178.412 176.117 0.265 0.000 1.075 140 I CA 1.296 62.792 61.300 0.327 0.000 1.332 140 I CB -0.264 38.057 38.000 0.534 0.000 1.033 140 I HN 0.091 nan 8.210 nan 0.000 0.410 141 S N 0.041 115.821 115.700 0.132 0.000 2.370 141 S HA -0.253 4.218 4.470 0.001 0.000 0.226 141 S C 1.994 176.520 174.600 -0.123 0.000 1.033 141 S CA 1.461 59.536 58.200 -0.207 0.000 1.011 141 S CB -0.236 62.522 63.200 -0.738 0.000 0.852 141 S HN 0.349 nan 8.310 nan 0.000 0.457 142 K N 0.587 121.028 120.400 0.068 0.000 2.002 142 K HA -0.082 4.238 4.320 0.001 0.000 0.209 142 K C 2.162 178.900 176.600 0.231 0.000 1.048 142 K CA 1.191 57.618 56.287 0.232 0.000 0.930 142 K CB -0.339 32.280 32.500 0.198 0.000 0.714 142 K HN 0.202 nan 8.250 nan 0.000 0.438 143 L N 1.420 122.786 121.223 0.239 0.000 1.990 143 L HA -0.211 4.129 4.340 0.001 0.000 0.213 143 L C 1.951 178.990 176.870 0.283 0.000 1.072 143 L CA 1.682 56.684 54.840 0.271 0.000 0.755 143 L CB -0.324 41.942 42.059 0.345 0.000 0.889 143 L HN 0.219 nan 8.230 nan 0.000 0.432 144 L N -1.485 119.931 121.223 0.321 0.000 2.056 144 L HA -0.177 4.163 4.340 0.001 0.000 0.207 144 L C 2.461 179.480 176.870 0.248 0.000 1.078 144 L CA 0.849 55.929 54.840 0.401 0.000 0.749 144 L CB -0.628 41.762 42.059 0.552 0.000 0.901 144 L HN 0.348 nan 8.230 nan 0.000 0.433 145 L N -0.319 121.044 121.223 0.234 0.000 2.109 145 L HA -0.158 4.182 4.340 0.001 0.000 0.207 145 L C 2.548 179.479 176.870 0.101 0.000 1.086 145 L CA 1.592 56.514 54.840 0.137 0.000 0.760 145 L CB -0.504 41.785 42.059 0.383 0.000 0.910 145 L HN 0.211 nan 8.230 nan 0.000 0.437 146 Q N -1.500 118.395 119.800 0.158 0.000 2.135 146 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 146 Q C 2.063 178.114 176.000 0.084 0.000 0.981 146 Q CA 1.819 57.691 55.803 0.114 0.000 0.856 146 Q CB -0.266 28.555 28.738 0.138 0.000 0.902 146 Q HN 0.639 nan 8.270 nan 0.000 0.425 147 H N 0.408 119.492 119.070 0.023 0.000 2.363 147 H HA -0.016 4.541 4.556 0.000 0.000 0.301 147 H C 1.771 177.058 175.328 -0.069 0.000 1.074 147 H CA 1.335 57.372 56.048 -0.019 0.000 1.354 147 H CB -0.000 29.772 29.762 0.018 0.000 1.397 147 H HN 0.128 nan 8.280 nan 0.000 0.516 148 I N 0.161 120.642 120.570 -0.149 0.000 2.264 148 I HA -0.252 3.918 4.170 0.001 0.000 0.248 148 I C 2.118 178.147 176.117 -0.146 0.000 1.111 148 I CA 1.786 62.936 61.300 -0.250 0.000 1.382 148 I CB -0.354 37.436 38.000 -0.351 0.000 1.060 148 I HN 0.475 nan 8.210 nan 0.000 0.418 149 T N -2.344 112.143 114.554 -0.111 0.000 3.160 149 T HA -0.015 4.335 4.350 0.001 0.000 0.257 149 T C 1.470 176.087 174.700 -0.138 0.000 1.147 149 T CA 0.425 62.470 62.100 -0.092 0.000 1.064 149 T CB -0.245 68.594 68.868 -0.048 0.000 0.949 149 T HN 0.316 nan 8.240 nan 0.000 0.526 150 K N -0.156 120.106 120.400 -0.231 0.000 2.400 150 K HA 0.120 4.440 4.320 0.001 0.000 0.194 150 K C 1.753 178.024 176.600 -0.549 0.000 1.033 150 K CA 0.442 56.504 56.287 -0.375 0.000 1.021 150 K CB 0.090 32.310 32.500 -0.467 0.000 0.808 150 K HN 0.559 nan 8.250 nan 0.000 0.505 151 H N -0.604 118.309 119.070 -0.261 0.000 2.393 151 H HA 0.057 4.613 4.556 0.000 0.000 0.301 151 H C 0.948 176.177 175.328 -0.165 0.000 1.019 151 H CA 0.372 56.282 56.048 -0.231 0.000 1.311 151 H CB 0.071 29.651 29.762 -0.304 0.000 1.475 151 H HN -0.033 nan 8.280 nan 0.000 0.572 152 V N 0.486 120.382 119.914 -0.030 0.000 2.881 152 V HA 0.171 4.291 4.120 0.001 0.000 0.303 152 V C 0.986 177.051 176.094 -0.048 0.000 1.070 152 V CA -0.084 62.191 62.300 -0.042 0.000 1.074 152 V CB 1.726 33.525 31.823 -0.040 0.000 1.012 152 V HN 0.155 nan 8.190 nan 0.000 0.482 153 S N 1.887 117.565 115.700 -0.037 0.000 2.470 153 S HA 0.238 4.708 4.470 0.001 0.000 0.222 153 S C 0.456 175.043 174.600 -0.022 0.000 1.024 153 S CA 0.330 58.510 58.200 -0.034 0.000 0.931 153 S CB 0.294 63.475 63.200 -0.031 0.000 0.791 153 S HN 0.675 nan 8.310 nan 0.000 0.513 154 V N 2.702 122.611 119.914 -0.009 0.000 2.531 154 V HA 0.493 4.613 4.120 0.001 0.000 0.301 154 V C -0.982 175.125 176.094 0.022 0.000 1.034 154 V CA -0.852 61.452 62.300 0.007 0.000 0.865 154 V CB 1.743 33.581 31.823 0.025 0.000 0.995 154 V HN 0.215 nan 8.190 nan 0.000 0.424 155 L N 5.688 126.916 121.223 0.009 0.000 2.272 155 L HA 0.566 4.906 4.340 0.001 0.000 0.289 155 L C -1.189 175.707 176.870 0.043 0.000 1.032 155 L CA -0.226 54.619 54.840 0.008 0.000 0.810 155 L CB 0.983 43.018 42.059 -0.039 0.000 1.205 155 L HN 0.659 nan 8.230 nan 0.000 0.422 156 Y N 5.672 125.907 120.300 -0.108 0.000 2.388 156 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 156 Y C -0.939 174.819 175.900 -0.236 0.000 0.963 156 Y CA -1.721 56.285 58.100 -0.157 0.000 1.240 156 Y CB 0.780 39.201 38.460 -0.066 0.000 1.118 156 Y HN 0.674 nan 8.280 nan 0.000 0.484 157 C N 7.157 126.231 119.300 -0.377 0.000 2.329 157 C HA 0.588 5.049 4.460 0.001 0.000 0.329 157 C C -0.130 174.531 174.990 -0.549 0.000 1.275 157 C CA -1.204 57.354 59.018 -0.768 0.000 1.726 157 C CB 0.050 26.945 27.740 -1.409 0.000 2.291 157 C HN 0.731 nan 8.230 nan 0.000 0.514 158 L N 3.419 124.425 121.223 -0.362 0.000 2.257 158 L HA 0.699 5.040 4.340 0.001 0.000 0.290 158 L C 0.587 177.620 176.870 0.271 0.000 1.044 158 L CA 0.178 54.963 54.840 -0.092 0.000 0.810 158 L CB 0.367 42.347 42.059 -0.132 0.000 1.193 158 L HN 1.060 nan 8.230 nan 0.000 0.425 159 G N 2.928 111.883 108.800 0.257 0.000 2.421 159 G HA2 -0.102 3.859 3.960 0.001 0.000 0.360 159 G HA3 -0.102 3.859 3.960 0.001 0.000 0.360 159 G C 0.200 175.213 174.900 0.188 0.000 1.219 159 G CA -0.634 44.648 45.100 0.303 0.000 1.257 159 G HN 0.718 nan 8.290 nan 0.000 0.609 160 K N 0.551 120.982 120.400 0.052 0.000 2.147 160 K HA -0.039 4.282 4.320 0.001 0.000 0.205 160 K C 2.533 179.133 176.600 -0.001 0.000 1.049 160 K CA 2.261 58.529 56.287 -0.031 0.000 0.936 160 K CB -0.429 31.972 32.500 -0.165 0.000 0.722 160 K HN 0.774 nan 8.250 nan 0.000 0.446 161 T N -1.136 113.419 114.554 0.002 0.000 2.937 161 T HA -0.036 4.315 4.350 0.001 0.000 0.260 161 T C 1.440 176.099 174.700 -0.069 0.000 1.051 161 T CA 0.699 62.784 62.100 -0.025 0.000 1.141 161 T CB -0.262 68.591 68.868 -0.024 0.000 0.879 161 T HN -0.036 nan 8.240 nan 0.000 0.459 162 D N 0.987 121.325 120.400 -0.103 0.000 2.149 162 D HA -0.027 4.614 4.640 0.001 0.000 0.198 162 D C 0.773 176.788 176.300 -0.474 0.000 0.990 162 D CA 1.092 54.914 54.000 -0.297 0.000 0.839 162 D CB -0.295 40.282 40.800 -0.370 0.000 0.948 162 D HN 0.512 nan 8.370 nan 0.000 0.460 163 F N -0.215 119.665 119.950 -0.117 0.000 2.708 163 F HA 0.148 4.675 4.527 0.000 0.000 0.300 163 F C 1.944 177.668 175.800 -0.126 0.000 1.118 163 F CA -0.377 57.526 58.000 -0.162 0.000 1.307 163 F CB 0.183 39.082 39.000 -0.170 0.000 0.986 163 F HN -0.162 nan 8.300 nan 0.000 0.522 164 S N -0.220 115.488 115.700 0.013 0.000 2.325 164 S HA -0.021 4.450 4.470 0.001 0.000 0.213 164 S C 1.035 175.629 174.600 -0.009 0.000 1.031 164 S CA 0.676 58.876 58.200 -0.002 0.000 0.984 164 S CB -0.317 62.873 63.200 -0.017 0.000 0.939 164 S HN 0.169 nan 8.310 nan 0.000 0.438 165 N N 1.675 120.361 118.700 -0.023 0.000 2.413 165 N HA 0.415 5.156 4.740 0.001 0.000 0.266 165 N C 0.002 175.481 175.510 -0.052 0.000 1.238 165 N CA -0.246 52.790 53.050 -0.023 0.000 0.972 165 N CB 0.001 38.478 38.487 -0.016 0.000 1.210 165 N HN 0.528 nan 8.380 nan 0.000 0.547 166 I N -1.568 118.979 120.570 -0.038 0.000 7.277 166 I HA -0.337 3.833 4.170 0.001 0.000 0.126 166 I C -0.079 175.926 176.117 -0.186 0.000 1.720 166 I CA 0.547 61.793 61.300 -0.089 0.000 2.268 166 I CB -1.614 36.335 38.000 -0.085 0.000 3.404 166 I HN 0.600 nan 8.210 nan 0.000 0.234 167 R N 2.606 123.069 120.500 -0.063 0.000 2.979 167 R HA 0.496 4.836 4.340 0.001 0.000 0.245 167 R C 0.733 177.038 176.300 0.008 0.000 1.104 167 R CA 0.162 56.258 56.100 -0.007 0.000 1.056 167 R CB 1.280 31.582 30.300 0.004 0.000 1.265 167 R HN 0.328 nan 8.270 nan 0.000 0.470 168 A N 3.413 126.236 122.820 0.005 0.000 1.986 168 A HA -0.176 4.144 4.320 0.001 0.000 0.220 168 A C 1.615 179.204 177.584 0.009 0.000 1.171 168 A CA 1.569 53.605 52.037 -0.001 0.000 0.640 168 A CB -0.219 18.776 19.000 -0.009 0.000 0.811 168 A HN 0.735 nan 8.150 nan 0.000 0.451 169 K N -0.947 119.461 120.400 0.013 0.000 2.217 169 K HA -0.022 4.298 4.320 0.001 0.000 0.202 169 K C -0.178 176.439 176.600 0.029 0.000 1.051 169 K CA 0.787 57.084 56.287 0.017 0.000 0.952 169 K CB -0.222 32.287 32.500 0.015 0.000 0.736 169 K HN 0.593 nan 8.250 nan 0.000 0.453 170 L N -0.478 120.770 121.223 0.042 0.000 2.417 170 L HA 0.462 4.802 4.340 0.001 0.000 0.258 170 L C -0.504 176.407 176.870 0.068 0.000 1.088 170 L CA -0.041 54.836 54.840 0.062 0.000 0.975 170 L CB 1.073 43.186 42.059 0.089 0.000 1.341 170 L HN -0.044 nan 8.230 nan 0.000 0.431 171 E N 0.609 120.839 120.200 0.050 0.000 1.008 171 E HA 0.453 4.803 4.350 0.001 0.000 0.129 171 E C -0.628 175.988 176.600 0.027 0.000 2.313 171 E CA 0.026 56.454 56.400 0.047 0.000 1.365 171 E CB 0.512 30.238 29.700 0.044 0.000 1.117 171 E HN 0.568 nan 8.360 nan 0.000 0.833 172 S N -0.246 115.462 115.700 0.012 0.000 2.998 172 S HA 0.531 5.002 4.470 0.001 0.000 0.307 172 S C -2.088 172.508 174.600 -0.008 0.000 1.063 172 S CA -0.654 57.547 58.200 0.001 0.000 0.895 172 S CB 0.488 63.683 63.200 -0.009 0.000 1.362 172 S HN 0.496 nan 8.310 nan 0.000 0.657 173 P HA 0.379 nan 4.420 nan 0.000 0.267 173 P C -0.527 176.758 177.300 -0.024 0.000 1.289 173 P CA -0.006 63.083 63.100 -0.019 0.000 0.866 173 P CB -0.107 31.580 31.700 -0.022 0.000 1.309 174 V N 1.448 121.346 119.914 -0.028 0.000 2.572 174 V HA 0.030 4.150 4.120 0.001 0.000 0.291 174 V C 0.768 176.845 176.094 -0.027 0.000 1.039 174 V CA 0.265 62.546 62.300 -0.032 0.000 1.055 174 V CB 0.230 32.030 31.823 -0.038 0.000 0.969 174 V HN 0.112 nan 8.190 nan 0.000 0.482 175 T N 4.333 118.872 114.554 -0.025 0.000 2.750 175 T HA 0.111 4.462 4.350 0.001 0.000 0.277 175 T C 0.406 175.088 174.700 -0.029 0.000 0.996 175 T CA 0.696 62.782 62.100 -0.023 0.000 1.195 175 T CB -0.123 68.734 68.868 -0.018 0.000 0.963 175 T HN 1.014 nan 8.240 nan 0.000 0.516 176 T N 3.982 118.512 114.554 -0.039 0.000 2.847 176 T HA 0.557 4.907 4.350 0.001 0.000 0.291 176 T C -0.367 174.283 174.700 -0.084 0.000 0.998 176 T CA -1.138 60.927 62.100 -0.057 0.000 0.967 176 T CB 0.320 69.147 68.868 -0.068 0.000 0.954 176 T HN 0.310 nan 8.240 nan 0.000 0.441 177 I N 4.585 125.095 120.570 -0.101 0.000 2.396 177 I HA 0.407 4.577 4.170 0.001 0.000 0.292 177 I C 0.028 176.002 176.117 -0.238 0.000 0.999 177 I CA -1.109 60.068 61.300 -0.206 0.000 1.310 177 I CB 1.202 39.018 38.000 -0.306 0.000 1.404 177 I HN 0.453 nan 8.210 nan 0.000 0.496 178 V N 5.736 125.452 119.914 -0.331 0.000 2.313 178 V HA 0.628 4.748 4.120 0.001 0.000 0.278 178 V C 0.711 176.508 176.094 -0.495 0.000 1.017 178 V CA -0.418 61.691 62.300 -0.318 0.000 0.823 178 V CB 0.986 32.695 31.823 -0.189 0.000 1.010 178 V HN 0.988 nan 8.190 nan 0.000 0.443 179 G N 2.571 111.096 108.800 -0.458 0.000 2.613 179 G HA2 0.562 4.523 3.960 0.001 0.000 0.303 179 G HA3 0.562 4.523 3.960 0.001 0.000 0.303 179 G C -1.043 173.809 174.900 -0.080 0.000 1.312 179 G CA -0.677 44.182 45.100 -0.401 0.000 1.036 179 G HN 0.450 nan 8.290 nan 0.000 0.513 180 Y N -0.683 119.756 120.300 0.232 0.000 2.480 180 Y HA 0.185 4.735 4.550 0.001 0.000 0.338 180 Y C 1.041 177.049 175.900 0.179 0.000 1.220 180 Y CA 0.253 58.472 58.100 0.198 0.000 1.430 180 Y CB 0.453 39.030 38.460 0.196 0.000 1.311 180 Y HN 0.600 nan 8.280 nan 0.000 0.575 181 H N 5.445 124.664 119.070 0.248 0.000 2.848 181 H HA 0.054 4.610 4.556 0.001 0.000 0.341 181 H C -1.492 173.938 175.328 0.171 0.000 1.060 181 H CA -1.452 54.701 56.048 0.174 0.000 1.444 181 H CB 1.034 30.880 29.762 0.141 0.000 1.446 181 H HN 0.355 nan 8.280 nan 0.000 0.583 182 P HA -0.150 nan 4.420 nan 0.000 0.218 182 P C -0.360 176.993 177.300 0.090 0.000 1.146 182 P CA 1.409 64.503 63.100 -0.011 0.000 0.813 182 P CB 0.271 31.928 31.700 -0.073 0.000 0.778 183 A N -1.275 121.690 122.820 0.242 0.000 2.937 183 A HA 0.665 4.985 4.320 0.001 0.000 0.338 183 A C 0.609 178.359 177.584 0.277 0.000 1.273 183 A CA 0.112 52.314 52.037 0.275 0.000 0.937 183 A CB 0.059 19.230 19.000 0.284 0.000 1.133 183 A HN 0.222 nan 8.150 nan 0.000 0.491 184 A N 1.363 124.288 122.820 0.175 0.000 1.877 184 A HA 0.725 5.046 4.320 0.001 0.000 0.177 184 A C 1.226 178.849 177.584 0.065 0.000 1.684 184 A CA 0.717 52.832 52.037 0.130 0.000 1.774 184 A CB 0.182 19.297 19.000 0.191 0.000 1.732 184 A HN 0.620 nan 8.150 nan 0.000 0.909 185 R N -1.434 119.087 120.500 0.036 0.000 3.578 185 R HA 0.306 4.646 4.340 0.001 0.000 0.131 185 R C -1.122 175.143 176.300 -0.059 0.000 0.722 185 R CA 1.140 57.236 56.100 -0.007 0.000 1.328 185 R CB 0.706 31.003 30.300 -0.005 0.000 1.650 185 R HN 0.566 nan 8.270 nan 0.000 0.485 191 K N 0.839 121.220 120.400 -0.032 0.000 2.057 191 K HA -0.111 4.210 4.320 0.001 0.000 0.207 191 K C 0.353 176.919 176.600 -0.056 0.000 1.049 191 K CA 1.911 58.175 56.287 -0.039 0.000 0.931 191 K CB -0.135 32.342 32.500 -0.039 0.000 0.714 191 K HN 0.373 nan 8.250 nan 0.000 0.440 192 D N -0.152 120.202 120.400 -0.077 0.000 2.491 192 D HA 0.023 4.663 4.640 0.001 0.000 0.228 192 D C -0.170 176.057 176.300 -0.121 0.000 1.183 192 D CA -0.184 53.761 54.000 -0.092 0.000 0.827 192 D CB 0.054 40.802 40.800 -0.087 0.000 0.989 192 D HN -0.135 nan 8.370 nan 0.000 0.494 193 R N 0.213 120.653 120.500 -0.101 0.000 2.265 193 R HA 0.315 4.656 4.340 0.001 0.000 0.314 193 R C -0.035 176.086 176.300 -0.299 0.000 1.053 193 R CA -0.196 55.794 56.100 -0.184 0.000 0.931 193 R CB 1.089 31.454 30.300 0.110 0.000 1.024 193 R HN 0.038 nan 8.270 nan 0.000 0.457 194 S N 3.052 118.421 115.700 -0.551 0.000 2.583 194 S HA 0.068 4.539 4.470 0.001 0.000 0.239 194 S C 0.674 175.042 174.600 -0.386 0.000 0.966 194 S CA -0.237 57.728 58.200 -0.392 0.000 0.973 194 S CB 0.030 63.040 63.200 -0.318 0.000 0.794 194 S HN 0.461 nan 8.310 nan 0.000 0.463 195 F N 2.282 122.124 119.950 -0.179 0.000 2.259 195 F HA 0.034 4.561 4.527 0.001 0.000 0.298 195 F C 2.337 177.833 175.800 -0.506 0.000 1.088 195 F CA 0.496 58.277 58.000 -0.365 0.000 1.358 195 F CB -0.419 38.302 39.000 -0.465 0.000 1.040 195 F HN 0.191 nan 8.300 nan 0.000 0.505 196 E N 0.552 120.566 120.200 -0.310 0.000 2.110 196 E HA -0.176 4.175 4.350 0.001 0.000 0.193 196 E C 2.432 178.930 176.600 -0.170 0.000 0.988 196 E CA 1.214 57.344 56.400 -0.449 0.000 0.804 196 E CB -0.478 28.798 29.700 -0.707 0.000 0.745 196 E HN 0.423 nan 8.360 nan 0.000 0.458 197 I N 1.561 122.054 120.570 -0.128 0.000 2.110 197 I HA -0.234 3.937 4.170 0.001 0.000 0.236 197 I C 2.877 178.999 176.117 0.008 0.000 1.068 197 I CA 1.069 62.350 61.300 -0.031 0.000 1.333 197 I CB -0.654 37.308 38.000 -0.063 0.000 1.054 197 I HN 0.071 nan 8.210 nan 0.000 0.402 198 I N -0.291 120.262 120.570 -0.029 0.000 2.335 198 I HA -0.298 3.873 4.170 0.001 0.000 0.251 198 I C 2.390 178.521 176.117 0.023 0.000 1.129 198 I CA 1.665 62.964 61.300 -0.002 0.000 1.402 198 I CB -0.717 37.285 38.000 0.004 0.000 1.069 198 I HN 0.320 nan 8.210 nan 0.000 0.424 199 N N 1.652 120.366 118.700 0.024 0.000 2.064 199 N HA -0.229 4.511 4.740 0.001 0.000 0.200 199 N C 1.896 177.458 175.510 0.087 0.000 1.028 199 N CA 2.603 55.693 53.050 0.067 0.000 0.880 199 N CB -0.381 38.206 38.487 0.167 0.000 1.062 199 N HN 0.391 nan 8.380 nan 0.000 0.454 200 V N 1.915 121.904 119.914 0.124 0.000 2.407 200 V HA -0.204 3.916 4.120 0.001 0.000 0.248 200 V C 2.482 178.601 176.094 0.042 0.000 1.055 200 V CA 1.193 63.544 62.300 0.086 0.000 1.049 200 V CB -0.397 31.497 31.823 0.119 0.000 0.662 200 V HN 0.279 nan 8.190 nan 0.000 0.455 201 L N -0.865 120.379 121.223 0.036 0.000 2.017 201 L HA -0.186 4.154 4.340 0.001 0.000 0.208 201 L C 2.424 179.302 176.870 0.013 0.000 1.073 201 L CA 1.571 56.423 54.840 0.019 0.000 0.745 201 L CB -0.679 41.388 42.059 0.012 0.000 0.894 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 L N -0.624 120.608 121.223 0.014 0.000 2.046 202 L HA -0.169 4.171 4.340 0.001 0.000 0.208 202 L C 2.826 179.698 176.870 0.003 0.000 1.077 202 L CA 1.026 55.871 54.840 0.008 0.000 0.747 202 L CB -0.619 41.445 42.059 0.008 0.000 0.896 202 L HN 0.301 nan 8.230 nan 0.000 0.432 203 E N 0.276 120.479 120.200 0.005 0.000 2.049 203 E HA -0.287 4.063 4.350 0.001 0.000 0.198 203 E C 2.213 178.808 176.600 -0.009 0.000 1.007 203 E CA 1.359 57.755 56.400 -0.006 0.000 0.809 203 E CB -0.470 29.223 29.700 -0.011 0.000 0.749 203 E HN 0.324 nan 8.360 nan 0.000 0.450 204 L N 1.834 123.055 121.223 -0.003 0.000 2.349 204 L HA -0.193 4.147 4.340 0.001 0.000 0.220 204 L C 1.684 178.550 176.870 -0.006 0.000 1.130 204 L CA 1.288 56.126 54.840 -0.005 0.000 0.791 204 L CB -0.255 41.805 42.059 0.001 0.000 0.918 204 L HN 0.014 nan 8.230 nan 0.000 0.444 205 D N -0.188 120.209 120.400 -0.006 0.000 2.104 205 D HA -0.177 4.463 4.640 0.001 0.000 0.194 205 D C 1.488 177.782 176.300 -0.011 0.000 0.994 205 D CA 1.807 55.803 54.000 -0.007 0.000 0.830 205 D CB -0.093 40.703 40.800 -0.007 0.000 0.959 205 D HN 0.595 nan 8.370 nan 0.000 0.452 206 N N -0.770 117.922 118.700 -0.014 0.000 2.474 206 N HA 0.000 4.741 4.740 0.001 0.000 0.224 206 N C 0.492 175.989 175.510 -0.021 0.000 1.092 206 N CA 0.175 53.215 53.050 -0.018 0.000 0.844 206 N CB 0.936 39.411 38.487 -0.020 0.000 1.381 206 N HN 0.000 nan 8.380 nan 0.000 0.458 207 K N 0.891 121.277 120.400 -0.023 0.000 2.295 207 K HA 0.640 4.961 4.320 0.001 0.000 0.239 207 K C -0.577 176.004 176.600 -0.032 0.000 0.991 207 K CA -0.792 55.477 56.287 -0.030 0.000 0.845 207 K CB 2.311 34.789 32.500 -0.036 0.000 1.197 207 K HN 0.134 nan 8.250 nan 0.000 0.441 208 A N 2.791 125.587 122.820 -0.040 0.000 2.498 208 A HA 0.278 4.598 4.320 0.001 0.000 0.239 208 A C -1.940 175.607 177.584 -0.062 0.000 1.068 208 A CA -0.686 51.323 52.037 -0.046 0.000 0.766 208 A CB -0.653 18.317 19.000 -0.050 0.000 1.003 208 A HN 0.354 nan 8.150 nan 0.000 0.497 209 P HA 0.229 nan 4.420 nan 0.000 0.275 209 P C -0.490 176.712 177.300 -0.163 0.000 1.266 209 P CA -0.271 62.783 63.100 -0.077 0.000 0.793 209 P CB 0.453 32.131 31.700 -0.036 0.000 1.074 210 I N 1.476 121.881 120.570 -0.276 0.000 2.365 210 I HA 0.137 4.308 4.170 0.001 0.000 0.291 210 I C 0.891 176.694 176.117 -0.524 0.000 1.004 210 I CA -0.391 60.572 61.300 -0.560 0.000 1.311 210 I CB -0.223 37.095 38.000 -1.137 0.000 1.401 210 I HN 0.327 nan 8.210 nan 0.000 0.491 211 N N 5.907 124.384 118.700 -0.372 0.000 2.555 211 N HA 0.066 4.806 4.740 0.001 0.000 0.244 211 N C 0.561 175.970 175.510 -0.168 0.000 1.114 211 N CA -0.192 52.751 53.050 -0.178 0.000 0.963 211 N CB 0.170 38.609 38.487 -0.079 0.000 1.276 211 N HN 0.445 nan 8.380 nan 0.000 0.510 212 W N 2.431 123.746 121.300 0.025 0.000 2.465 212 W HA 0.006 4.666 4.660 0.001 0.000 0.268 212 W C 2.026 178.547 176.519 0.003 0.000 1.242 212 W CA 0.475 57.834 57.345 0.023 0.000 1.248 212 W CB 0.024 29.498 29.460 0.023 0.000 1.118 212 W HN 0.634 nan 8.180 nan 0.000 0.587 213 A N -0.079 122.901 122.820 0.267 0.000 2.172 213 A HA -0.205 4.115 4.320 0.001 0.000 0.216 213 A C 1.803 179.516 177.584 0.215 0.000 1.154 213 A CA 1.108 53.346 52.037 0.334 0.000 0.701 213 A CB -0.527 18.735 19.000 0.435 0.000 0.789 213 A HN 0.430 nan 8.150 nan 0.000 0.465 214 Q N -0.824 119.013 119.800 0.060 0.000 2.291 214 Q HA -0.096 4.244 4.340 0.001 0.000 0.205 214 Q C 1.983 177.877 176.000 -0.178 0.000 0.970 214 Q CA 0.851 56.644 55.803 -0.016 0.000 0.876 214 Q CB -0.275 28.428 28.738 -0.058 0.000 0.935 214 Q HN 0.709 nan 8.270 nan 0.000 0.455 215 G N -0.077 108.471 108.800 -0.420 0.000 2.534 215 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 215 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 215 G C 0.104 174.408 174.900 -0.994 0.000 1.128 215 G CA -0.119 44.359 45.100 -1.037 0.000 0.784 215 G HN 0.082 nan 8.290 nan 0.000 0.542 216 F N 0.595 120.321 119.950 -0.374 0.000 2.484 216 F HA 0.432 4.960 4.527 0.001 0.000 0.360 216 F C 0.624 176.063 175.800 -0.602 0.000 1.101 216 F CA -0.826 56.910 58.000 -0.440 0.000 1.251 216 F CB 0.829 39.554 39.000 -0.460 0.000 1.132 216 F HN -0.172 nan 8.300 nan 0.000 0.570 217 I N 4.051 124.401 120.570 -0.367 0.000 2.404 217 I HA 0.327 4.497 4.170 0.001 0.000 0.293 217 I C -0.735 175.144 176.117 -0.397 0.000 0.992 217 I CA -0.672 60.440 61.300 -0.314 0.000 1.149 217 I CB 1.034 38.934 38.000 -0.167 0.000 1.315 217 I HN 0.428 nan 8.210 nan 0.000 0.446 218 Y N 0.000 120.341 120.300 0.069 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 218 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 218 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758