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 2om3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR NRIIEVENQA DATA SEQUENCE NPTTAETLDA TRRVDDATVA IRSAINNLIV ELIRGTGSYN RSSFESSSGL DATA SEQUENCE VWTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.441 174.600 -0.264 0.000 1.055 1 S CA 0.000 57.977 58.200 -0.372 0.000 1.107 1 S CB 0.000 62.981 63.200 -0.365 0.000 0.593 2 Y N 1.537 121.823 120.300 -0.024 0.000 2.361 2 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 2 Y C 0.291 176.173 175.900 -0.029 0.000 0.965 2 Y CA -1.170 56.944 58.100 0.022 0.000 1.091 2 Y CB 2.028 40.553 38.460 0.109 0.000 1.182 2 Y HN 0.586 nan 8.280 nan 0.000 0.450 3 S N 4.090 119.870 115.700 0.133 0.000 2.578 3 S HA 0.645 5.115 4.470 -0.000 0.000 0.283 3 S C -0.529 174.050 174.600 -0.034 0.000 1.195 3 S CA -0.545 57.675 58.200 0.033 0.000 1.050 3 S CB 1.020 64.230 63.200 0.017 0.000 1.012 3 S HN 0.365 nan 8.310 nan 0.000 0.511 4 I N 1.980 122.538 120.570 -0.020 0.000 2.359 4 I HA 0.318 4.487 4.170 -0.000 0.000 0.294 4 I C 1.068 177.191 176.117 0.010 0.000 0.987 4 I CA 0.088 61.369 61.300 -0.031 0.000 1.225 4 I CB 1.555 39.573 38.000 0.031 0.000 1.366 4 I HN 0.634 nan 8.210 nan 0.000 0.466 5 T N 1.950 116.489 114.554 -0.026 0.000 3.348 5 T HA 0.098 4.447 4.350 -0.000 0.000 0.233 5 T C 0.584 175.290 174.700 0.010 0.000 0.960 5 T CA 0.305 62.395 62.100 -0.017 0.000 1.343 5 T CB 0.120 68.954 68.868 -0.058 0.000 1.068 5 T HN 0.565 nan 8.240 nan 0.000 0.410 6 T N 4.014 118.565 114.554 -0.005 0.000 2.869 6 T HA 0.226 4.576 4.350 -0.000 0.000 0.295 6 T C -1.643 173.102 174.700 0.076 0.000 0.987 6 T CA -1.192 60.920 62.100 0.020 0.000 1.109 6 T CB 1.366 70.233 68.868 -0.002 0.000 0.932 6 T HN 0.166 nan 8.240 nan 0.000 0.518 7 P HA -0.064 nan 4.420 nan 0.000 0.231 7 P C 1.422 178.799 177.300 0.129 0.000 1.158 7 P CA 0.609 63.766 63.100 0.095 0.000 0.763 7 P CB 0.278 31.996 31.700 0.030 0.000 0.805 8 S N -0.201 115.574 115.700 0.124 0.000 2.377 8 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 8 S C 2.067 176.825 174.600 0.264 0.000 1.030 8 S CA 0.676 58.974 58.200 0.164 0.000 0.970 8 S CB -0.711 62.583 63.200 0.157 0.000 0.830 8 S HN 0.138 nan 8.310 nan 0.000 0.473 9 Q N -0.924 119.002 119.800 0.210 0.000 2.515 9 Q HA 0.024 4.364 4.340 -0.000 0.000 0.212 9 Q C 1.107 177.264 176.000 0.261 0.000 0.970 9 Q CA 0.425 56.358 55.803 0.216 0.000 0.941 9 Q CB -0.206 28.449 28.738 -0.138 0.000 0.998 9 Q HN 0.657 nan 8.270 nan 0.000 0.518 10 F N -0.894 119.135 119.950 0.132 0.000 2.451 10 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 10 F C 1.624 177.503 175.800 0.131 0.000 1.101 10 F CA 0.739 58.803 58.000 0.106 0.000 1.436 10 F CB 0.471 39.506 39.000 0.057 0.000 1.074 10 F HN -0.018 nan 8.300 nan 0.000 0.553 11 V N -1.639 118.455 119.914 0.300 0.000 3.052 11 V HA -0.177 3.942 4.120 -0.000 0.000 0.254 11 V C 1.745 177.977 176.094 0.230 0.000 1.100 11 V CA 0.826 63.229 62.300 0.173 0.000 1.112 11 V CB -0.850 30.949 31.823 -0.040 0.000 0.738 11 V HN 0.144 nan 8.190 nan 0.000 0.469 12 F N 0.122 120.182 119.950 0.183 0.000 2.408 12 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 12 F C 1.817 177.740 175.800 0.204 0.000 1.090 12 F CA 1.242 59.360 58.000 0.197 0.000 1.427 12 F CB -0.159 38.950 39.000 0.182 0.000 1.070 12 F HN 0.104 nan 8.300 nan 0.000 0.549 13 L N -2.310 119.062 121.223 0.248 0.000 2.590 13 L HA 0.101 4.440 4.340 -0.000 0.000 0.227 13 L C 1.514 178.470 176.870 0.144 0.000 1.099 13 L CA -0.126 54.782 54.840 0.113 0.000 0.872 13 L CB -0.614 41.425 42.059 -0.034 0.000 1.088 13 L HN -0.101 nan 8.230 nan 0.000 0.479 14 S N 0.339 116.155 115.700 0.193 0.000 3.267 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.277 14 S C 1.017 175.749 174.600 0.219 0.000 1.550 14 S CA 0.483 58.801 58.200 0.197 0.000 1.176 14 S CB 0.245 63.543 63.200 0.164 0.000 0.707 14 S HN 0.335 nan 8.310 nan 0.000 0.420 15 S N 1.575 117.385 115.700 0.183 0.000 2.560 15 S HA 0.519 4.989 4.470 -0.000 0.000 0.227 15 S C 0.501 175.216 174.600 0.191 0.000 1.280 15 S CA 0.004 58.323 58.200 0.198 0.000 1.260 15 S CB 0.545 63.846 63.200 0.168 0.000 1.002 15 S HN 0.731 nan 8.310 nan 0.000 0.509 16 A N -0.036 122.885 122.820 0.168 0.000 2.456 16 A HA 0.391 4.711 4.320 -0.000 0.000 0.237 16 A C -0.017 177.455 177.584 -0.187 0.000 1.217 16 A CA -0.457 51.532 52.037 -0.080 0.000 0.962 16 A CB 0.154 19.070 19.000 -0.139 0.000 1.079 16 A HN 0.563 nan 8.150 nan 0.000 0.536 17 W N -0.446 120.859 121.300 0.009 0.000 2.141 17 W HA 0.625 5.285 4.660 -0.000 0.000 0.354 17 W C 0.485 177.052 176.519 0.080 0.000 1.297 17 W CA 0.826 58.184 57.345 0.021 0.000 1.380 17 W CB 0.854 30.306 29.460 -0.014 0.000 1.168 17 W HN 0.387 nan 8.180 nan 0.000 0.639 18 A N 0.511 123.572 122.820 0.402 0.000 2.438 18 A HA 0.410 4.730 4.320 -0.000 0.000 0.301 18 A C -2.046 175.713 177.584 0.292 0.000 1.101 18 A CA -0.847 51.403 52.037 0.354 0.000 0.621 18 A CB 0.806 20.112 19.000 0.511 0.000 1.350 18 A HN 0.494 nan 8.150 nan 0.000 0.496 19 D N 0.175 120.708 120.400 0.222 0.000 2.175 19 D HA 0.588 5.228 4.640 -0.000 0.000 0.248 19 D C -1.423 174.979 176.300 0.170 0.000 1.047 19 D CA -1.444 52.659 54.000 0.170 0.000 0.883 19 D CB 1.831 42.694 40.800 0.105 0.000 1.180 19 D HN 0.182 nan 8.370 nan 0.000 0.438 20 P HA -0.111 nan 4.420 nan 0.000 0.219 20 P C 1.442 178.787 177.300 0.075 0.000 1.150 20 P CA 1.033 64.207 63.100 0.124 0.000 0.814 20 P CB -0.106 31.658 31.700 0.107 0.000 0.787 21 I N -2.032 118.574 120.570 0.059 0.000 2.439 21 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 21 I C 1.917 178.052 176.117 0.030 0.000 1.139 21 I CA 1.233 62.552 61.300 0.032 0.000 1.438 21 I CB -1.089 36.924 38.000 0.022 0.000 1.085 21 I HN -0.148 nan 8.210 nan 0.000 0.427 22 E N 1.109 121.337 120.200 0.046 0.000 2.216 22 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 22 E C 2.046 178.651 176.600 0.010 0.000 0.988 22 E CA 0.796 57.213 56.400 0.028 0.000 0.834 22 E CB 0.069 29.797 29.700 0.047 0.000 0.772 22 E HN 0.432 nan 8.360 nan 0.000 0.479 23 L N 0.652 121.906 121.223 0.052 0.000 2.102 23 L HA 0.017 4.357 4.340 -0.000 0.000 0.202 23 L C 1.994 178.867 176.870 0.005 0.000 1.076 23 L CA 1.238 56.100 54.840 0.037 0.000 0.761 23 L CB -0.052 42.105 42.059 0.164 0.000 0.921 23 L HN 0.007 nan 8.230 nan 0.000 0.444 24 I N 0.000 120.591 120.570 0.035 0.000 2.614 24 I HA -0.245 3.924 4.170 -0.000 0.000 0.258 24 I C 2.028 178.148 176.117 0.007 0.000 1.189 24 I CA 1.096 62.414 61.300 0.030 0.000 1.462 24 I CB -0.511 37.507 38.000 0.030 0.000 1.092 24 I HN 0.408 nan 8.210 nan 0.000 0.442 25 N N 1.159 119.854 118.700 -0.008 0.000 2.120 25 N HA -0.117 4.622 4.740 -0.000 0.000 0.188 25 N C 1.509 176.998 175.510 -0.036 0.000 1.024 25 N CA 1.210 54.248 53.050 -0.019 0.000 0.852 25 N CB 0.009 38.482 38.487 -0.024 0.000 1.003 25 N HN 0.253 nan 8.380 nan 0.000 0.424 26 L N -0.485 120.692 121.223 -0.076 0.000 2.628 26 L HA 0.160 4.499 4.340 -0.000 0.000 0.229 26 L C 1.037 177.849 176.870 -0.097 0.000 1.137 26 L CA -0.290 54.478 54.840 -0.120 0.000 0.909 26 L CB 0.035 41.952 42.059 -0.237 0.000 1.137 26 L HN 0.379 nan 8.230 nan 0.000 0.470 27 C N -0.822 118.466 119.300 -0.020 0.000 2.611 27 C HA -0.033 4.427 4.460 -0.000 0.000 0.283 27 C C 2.791 177.839 174.990 0.097 0.000 1.340 27 C CA 0.590 59.656 59.018 0.081 0.000 1.716 27 C CB -0.168 27.634 27.740 0.104 0.000 2.134 27 C HN 0.429 nan 8.230 nan 0.000 0.526 28 T N 1.326 115.915 114.554 0.059 0.000 2.896 28 T HA -0.079 4.270 4.350 -0.000 0.000 0.263 28 T C 1.436 176.159 174.700 0.038 0.000 1.050 28 T CA 1.283 63.413 62.100 0.050 0.000 1.140 28 T CB -0.395 68.492 68.868 0.032 0.000 0.877 28 T HN 0.385 nan 8.240 nan 0.000 0.457 29 N N 0.949 119.664 118.700 0.024 0.000 2.494 29 N HA 0.168 4.908 4.740 -0.000 0.000 0.182 29 N C 1.544 177.066 175.510 0.020 0.000 1.076 29 N CA 0.611 53.669 53.050 0.012 0.000 0.908 29 N CB -0.061 38.425 38.487 -0.001 0.000 0.967 29 N HN 0.404 nan 8.380 nan 0.000 0.449 30 A N -0.350 122.501 122.820 0.050 0.000 2.140 30 A HA 0.168 4.488 4.320 -0.000 0.000 0.209 30 A C 1.665 179.325 177.584 0.127 0.000 1.181 30 A CA -0.089 52.003 52.037 0.092 0.000 0.824 30 A CB -0.178 18.901 19.000 0.132 0.000 0.879 30 A HN 0.216 nan 8.150 nan 0.000 0.480 31 L N 0.356 121.657 121.223 0.130 0.000 2.447 31 L HA -0.067 4.272 4.340 -0.000 0.000 0.225 31 L C 1.059 177.929 176.870 0.000 0.000 1.148 31 L CA 1.522 56.434 54.840 0.121 0.000 0.808 31 L CB -0.885 41.241 42.059 0.113 0.000 0.928 31 L HN 0.354 nan 8.230 nan 0.000 0.448 32 G N 0.959 109.741 108.800 -0.030 0.000 3.005 32 G HA2 0.287 4.246 3.960 -0.000 0.000 0.342 32 G HA3 0.287 4.246 3.960 -0.000 0.000 0.342 32 G C -0.238 174.587 174.900 -0.126 0.000 1.101 32 G CA -0.320 44.737 45.100 -0.071 0.000 1.225 32 G HN 0.332 nan 8.290 nan 0.000 0.462 33 N N 0.595 119.152 118.700 -0.239 0.000 3.517 33 N HA 0.292 5.032 4.740 -0.000 0.000 0.329 33 N C -1.540 173.728 175.510 -0.403 0.000 1.569 33 N CA -0.499 52.359 53.050 -0.319 0.000 0.852 33 N CB 1.519 39.742 38.487 -0.440 0.000 1.955 33 N HN 0.289 nan 8.380 nan 0.000 0.555 34 Q N 0.932 120.481 119.800 -0.418 0.000 2.295 34 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 34 Q C -0.986 174.894 176.000 -0.199 0.000 0.966 34 Q CA -0.205 55.426 55.803 -0.286 0.000 0.763 34 Q CB 1.721 30.388 28.738 -0.119 0.000 1.283 34 Q HN 0.511 nan 8.270 nan 0.000 0.445 35 F N 1.370 121.328 119.950 0.015 0.000 2.696 35 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 35 F C 1.137 176.943 175.800 0.009 0.000 1.181 35 F CA 0.260 58.269 58.000 0.015 0.000 1.411 35 F CB 0.557 39.533 39.000 -0.040 0.000 1.014 35 F HN 0.456 nan 8.300 nan 0.000 0.512 36 Q N -0.410 119.478 119.800 0.147 0.000 2.149 36 Q HA 0.108 4.448 4.340 -0.000 0.000 0.221 36 Q C 0.404 176.447 176.000 0.073 0.000 0.807 36 Q CA -0.106 55.752 55.803 0.092 0.000 1.000 36 Q CB 1.042 29.812 28.738 0.053 0.000 1.157 36 Q HN 0.223 nan 8.270 nan 0.000 0.487 37 T N -2.829 111.776 114.554 0.085 0.000 2.948 37 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 37 T C 0.908 175.659 174.700 0.085 0.000 1.019 37 T CA -0.756 61.385 62.100 0.068 0.000 1.013 37 T CB 1.764 70.661 68.868 0.047 0.000 1.117 37 T HN -0.052 nan 8.240 nan 0.000 0.533 38 Q N -0.085 119.753 119.800 0.063 0.000 2.033 38 Q HA -0.111 4.229 4.340 -0.000 0.000 0.196 38 Q C 2.259 178.299 176.000 0.067 0.000 0.970 38 Q CA 0.899 56.738 55.803 0.061 0.000 0.828 38 Q CB -0.165 28.597 28.738 0.041 0.000 0.895 38 Q HN 0.753 nan 8.270 nan 0.000 0.440 39 Q N 0.448 120.281 119.800 0.056 0.000 2.291 39 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 39 Q C 1.766 177.814 176.000 0.081 0.000 0.976 39 Q CA 1.125 56.960 55.803 0.053 0.000 0.875 39 Q CB 0.033 28.793 28.738 0.037 0.000 0.927 39 Q HN 0.337 nan 8.270 nan 0.000 0.450 40 A N 0.413 123.299 122.820 0.110 0.000 2.014 40 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 40 A C 2.036 179.792 177.584 0.287 0.000 1.163 40 A CA 1.033 53.177 52.037 0.178 0.000 0.652 40 A CB -0.219 18.882 19.000 0.169 0.000 0.808 40 A HN 0.276 nan 8.150 nan 0.000 0.449 41 R N -1.426 119.209 120.500 0.226 0.000 2.156 41 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 41 R C 1.977 178.339 176.300 0.103 0.000 1.040 41 R CA 1.278 57.516 56.100 0.229 0.000 1.013 41 R CB -0.117 30.297 30.300 0.190 0.000 0.931 41 R HN 0.471 nan 8.270 nan 0.000 0.465 42 T N 0.038 114.635 114.554 0.072 0.000 2.821 42 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 42 T C 1.669 176.370 174.700 0.000 0.000 1.046 42 T CA 1.196 63.310 62.100 0.023 0.000 1.139 42 T CB 0.076 68.959 68.868 0.025 0.000 0.871 42 T HN -0.006 nan 8.240 nan 0.000 0.454 43 V N 0.750 120.680 119.914 0.028 0.000 2.500 43 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 43 V C 2.572 178.665 176.094 -0.002 0.000 1.039 43 V CA 0.864 63.172 62.300 0.013 0.000 1.053 43 V CB -0.352 31.491 31.823 0.033 0.000 0.695 43 V HN 0.279 nan 8.190 nan 0.000 0.463 44 V N -0.257 119.686 119.914 0.048 0.000 2.591 44 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 44 V C 2.315 178.310 176.094 -0.164 0.000 1.053 44 V CA 1.780 64.126 62.300 0.077 0.000 1.068 44 V CB -0.447 31.611 31.823 0.393 0.000 0.689 44 V HN 0.543 nan 8.190 nan 0.000 0.462 45 Q N -0.161 119.370 119.800 -0.448 0.000 2.187 45 Q HA -0.096 4.243 4.340 -0.000 0.000 0.199 45 Q C 2.469 178.296 176.000 -0.288 0.000 0.957 45 Q CA 0.831 56.228 55.803 -0.676 0.000 0.857 45 Q CB 0.074 28.340 28.738 -0.786 0.000 0.929 45 Q HN 0.492 nan 8.270 nan 0.000 0.453 46 R N 0.102 120.493 120.500 -0.181 0.000 2.152 46 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 46 R C 2.087 178.313 176.300 -0.125 0.000 1.117 46 R CA 1.148 57.176 56.100 -0.121 0.000 0.981 46 R CB -0.016 30.238 30.300 -0.077 0.000 0.870 46 R HN 0.386 nan 8.270 nan 0.000 0.451 47 Q N -0.666 119.059 119.800 -0.125 0.000 2.137 47 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 47 Q C 1.504 177.348 176.000 -0.260 0.000 0.960 47 Q CA 1.037 56.744 55.803 -0.161 0.000 0.847 47 Q CB 0.073 28.732 28.738 -0.133 0.000 0.915 47 Q HN 0.218 nan 8.270 nan 0.000 0.448 48 F N 0.042 119.795 119.950 -0.328 0.000 2.365 48 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 48 F C 2.452 177.858 175.800 -0.658 0.000 1.090 48 F CA 1.250 58.989 58.000 -0.434 0.000 1.408 48 F CB 0.204 38.974 39.000 -0.383 0.000 1.060 48 F HN 0.170 nan 8.300 nan 0.000 0.534 49 S N -1.244 114.270 115.700 -0.309 0.000 2.425 49 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 49 S C 1.796 176.207 174.600 -0.314 0.000 1.024 49 S CA 0.706 58.708 58.200 -0.330 0.000 0.951 49 S CB -0.360 62.758 63.200 -0.138 0.000 0.796 49 S HN 0.496 nan 8.310 nan 0.000 0.498 50 E N 1.380 121.428 120.200 -0.254 0.000 2.371 50 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 50 E C 1.658 178.154 176.600 -0.173 0.000 1.012 50 E CA 0.775 57.083 56.400 -0.152 0.000 0.860 50 E CB 0.037 29.673 29.700 -0.107 0.000 0.811 50 E HN 0.571 nan 8.360 nan 0.000 0.502 51 V N -0.956 118.743 119.914 -0.359 0.000 3.444 51 V HA 0.004 4.124 4.120 -0.000 0.000 0.271 51 V C 0.098 176.132 176.094 -0.100 0.000 1.188 51 V CA 0.030 62.151 62.300 -0.297 0.000 1.168 51 V CB -0.714 30.850 31.823 -0.432 0.000 0.810 51 V HN 0.163 nan 8.190 nan 0.000 0.500 52 W N 1.374 122.701 121.300 0.045 0.000 2.329 52 W HA 0.759 5.418 4.660 -0.001 0.000 0.312 52 W C -0.030 176.543 176.519 0.090 0.000 1.054 52 W CA -1.517 55.878 57.345 0.084 0.000 1.245 52 W CB 1.270 30.792 29.460 0.104 0.000 1.255 52 W HN 0.048 nan 8.180 nan 0.000 0.436 53 K N 5.402 125.988 120.400 0.311 0.000 2.345 53 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 53 K C -2.629 174.102 176.600 0.218 0.000 0.934 53 K CA -1.782 54.631 56.287 0.210 0.000 0.801 53 K CB 2.382 34.959 32.500 0.127 0.000 1.137 53 K HN -0.013 nan 8.250 nan 0.000 0.424 54 P HA 0.310 nan 4.420 nan 0.000 0.292 54 P C -1.204 176.095 177.300 -0.000 0.000 1.300 54 P CA -0.755 62.434 63.100 0.147 0.000 0.900 54 P CB 1.661 33.480 31.700 0.199 0.000 1.139 55 S N 0.307 115.934 115.700 -0.123 0.000 2.272 55 S HA 0.352 4.821 4.470 -0.000 0.000 0.207 55 S C -2.373 172.095 174.600 -0.220 0.000 1.336 55 S CA -1.241 56.870 58.200 -0.148 0.000 1.259 55 S CB -0.119 63.002 63.200 -0.131 0.000 1.130 55 S HN 0.301 nan 8.310 nan 0.000 0.444 56 P HA 0.450 nan 4.420 nan 0.000 0.234 56 P C -0.540 176.733 177.300 -0.045 0.000 1.799 56 P CA 0.005 62.893 63.100 -0.354 0.000 1.118 56 P CB 0.662 31.923 31.700 -0.732 0.000 1.827 57 Q N 0.432 120.266 119.800 0.058 0.000 2.286 57 Q HA 0.322 4.662 4.340 -0.000 0.000 0.250 57 Q C 1.357 177.494 176.000 0.229 0.000 1.021 57 Q CA -0.712 55.150 55.803 0.097 0.000 0.930 57 Q CB 1.271 30.038 28.738 0.048 0.000 1.266 57 Q HN -0.042 nan 8.270 nan 0.000 0.491 58 V N -0.480 119.531 119.914 0.161 0.000 2.221 58 V HA -0.221 3.899 4.120 -0.000 0.000 0.240 58 V C 1.622 177.806 176.094 0.149 0.000 1.041 58 V CA 2.364 64.776 62.300 0.186 0.000 0.991 58 V CB -0.813 31.067 31.823 0.094 0.000 0.634 58 V HN 0.922 nan 8.190 nan 0.000 0.450 59 T N 0.172 114.781 114.554 0.092 0.000 2.977 59 T HA -0.001 4.349 4.350 -0.000 0.000 0.271 59 T C 0.594 175.427 174.700 0.221 0.000 1.105 59 T CA 0.744 62.898 62.100 0.089 0.000 1.116 59 T CB -0.179 68.718 68.868 0.049 0.000 0.878 59 T HN 0.224 nan 8.240 nan 0.000 0.509 60 V N -0.277 119.721 119.914 0.140 0.000 3.229 60 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 60 V C -0.088 175.890 176.094 -0.194 0.000 1.206 60 V CA -1.368 60.937 62.300 0.009 0.000 1.051 60 V CB 2.141 33.950 31.823 -0.023 0.000 1.183 60 V HN 0.143 nan 8.190 nan 0.000 0.466 61 R N -0.710 119.590 120.500 -0.333 0.000 2.716 61 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 61 R C -1.855 174.352 176.300 -0.154 0.000 1.028 61 R CA -0.720 55.156 56.100 -0.374 0.000 0.883 61 R CB 1.415 31.032 30.300 -1.138 0.000 1.250 61 R HN 0.470 nan 8.270 nan 0.000 0.465 62 F N 3.486 123.309 119.950 -0.211 0.000 2.571 62 F HA 0.234 4.761 4.527 -0.001 0.000 0.384 62 F C -1.704 173.951 175.800 -0.241 0.000 1.058 62 F CA -1.285 56.543 58.000 -0.286 0.000 1.200 62 F CB 0.435 39.297 39.000 -0.230 0.000 1.077 62 F HN 0.383 nan 8.300 nan 0.000 0.558 63 P HA -0.063 nan 4.420 nan 0.000 0.264 63 P C 0.259 177.376 177.300 -0.305 0.000 1.179 63 P CA 0.256 63.128 63.100 -0.381 0.000 0.763 63 P CB 0.687 32.135 31.700 -0.421 0.000 0.806 64 D N 1.124 121.403 120.400 -0.201 0.000 2.092 64 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 64 D C 1.320 177.540 176.300 -0.133 0.000 0.978 64 D CA 1.674 55.590 54.000 -0.141 0.000 0.861 64 D CB -0.604 40.131 40.800 -0.107 0.000 1.005 64 D HN 0.433 nan 8.370 nan 0.000 0.450 65 S N 0.061 115.697 115.700 -0.107 0.000 2.754 65 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 65 S C -0.024 174.535 174.600 -0.068 0.000 0.951 65 S CA -0.237 57.920 58.200 -0.072 0.000 0.954 65 S CB 0.070 63.251 63.200 -0.032 0.000 0.780 65 S HN 0.014 nan 8.310 nan 0.000 0.509 66 D N 0.158 120.469 120.400 -0.148 0.000 2.350 66 D HA 0.563 5.203 4.640 -0.000 0.000 0.245 66 D C -1.040 175.154 176.300 -0.177 0.000 1.036 66 D CA -0.797 53.140 54.000 -0.105 0.000 0.848 66 D CB 1.045 41.746 40.800 -0.166 0.000 1.307 66 D HN 0.128 nan 8.370 nan 0.000 0.469 67 F N 1.688 121.617 119.950 -0.036 0.000 2.379 67 F HA 0.465 4.992 4.527 -0.000 0.000 0.332 67 F C 0.859 176.682 175.800 0.038 0.000 1.096 67 F CA -0.254 57.771 58.000 0.042 0.000 1.105 67 F CB 1.220 40.267 39.000 0.077 0.000 1.189 67 F HN -0.145 nan 8.300 nan 0.000 0.515 68 K N 2.163 122.771 120.400 0.347 0.000 2.581 68 K HA 0.310 4.630 4.320 -0.000 0.000 0.249 68 K C -1.484 175.471 176.600 0.592 0.000 0.966 68 K CA -0.734 55.783 56.287 0.383 0.000 0.811 68 K CB 2.739 35.375 32.500 0.225 0.000 1.223 68 K HN 0.453 nan 8.250 nan 0.000 0.438 69 V N 4.228 124.396 119.914 0.424 0.000 2.614 69 V HA 0.166 4.285 4.120 -0.000 0.000 0.291 69 V C -1.122 175.101 176.094 0.214 0.000 1.049 69 V CA -0.016 62.474 62.300 0.316 0.000 1.038 69 V CB 0.431 32.378 31.823 0.207 0.000 0.980 69 V HN 0.617 nan 8.190 nan 0.000 0.481 70 Y N 7.212 127.383 120.300 -0.215 0.000 2.356 70 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 70 Y C 1.063 176.607 175.900 -0.593 0.000 0.958 70 Y CA -1.220 56.396 58.100 -0.805 0.000 1.196 70 Y CB 0.859 38.586 38.460 -1.222 0.000 1.137 70 Y HN 0.816 nan 8.280 nan 0.000 0.485 71 R N 3.737 123.845 120.500 -0.654 0.000 2.136 71 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 71 R C 0.018 175.877 176.300 -0.735 0.000 1.131 71 R CA 1.693 57.325 56.100 -0.779 0.000 0.937 71 R CB -0.747 28.890 30.300 -1.106 0.000 0.863 71 R HN 0.710 nan 8.270 nan 0.000 0.435 72 Y N 2.378 121.984 120.300 -1.156 0.000 2.603 72 Y HA 0.138 4.688 4.550 -0.000 0.000 0.341 72 Y C -0.589 174.598 175.900 -1.189 0.000 1.272 72 Y CA 0.076 57.555 58.100 -1.036 0.000 1.891 72 Y CB -0.722 37.201 38.460 -0.895 0.000 1.910 72 Y HN 0.104 nan 8.280 nan 0.000 0.432 73 N N 2.698 120.879 118.700 -0.864 0.000 2.446 73 N HA 0.296 5.035 4.740 -0.000 0.000 0.265 73 N C 0.875 176.103 175.510 -0.471 0.000 0.975 73 N CA 0.249 52.988 53.050 -0.518 0.000 0.928 73 N CB 1.356 39.692 38.487 -0.253 0.000 1.160 73 N HN 0.676 nan 8.380 nan 0.000 0.495 74 A N 2.919 125.499 122.820 -0.399 0.000 2.117 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.224 74 A C 1.787 179.237 177.584 -0.223 0.000 1.167 74 A CA 1.937 53.784 52.037 -0.315 0.000 0.664 74 A CB -0.390 18.521 19.000 -0.147 0.000 0.811 74 A HN 0.549 nan 8.150 nan 0.000 0.470 75 V N -1.915 117.887 119.914 -0.186 0.000 2.436 75 V HA 0.037 4.157 4.120 -0.000 0.000 0.240 75 V C 2.042 178.050 176.094 -0.144 0.000 1.040 75 V CA 1.663 63.883 62.300 -0.133 0.000 1.052 75 V CB -0.131 31.639 31.823 -0.088 0.000 0.707 75 V HN 0.347 nan 8.190 nan 0.000 0.469 76 L N 0.607 121.727 121.223 -0.171 0.000 2.270 76 L HA 0.105 4.445 4.340 -0.000 0.000 0.210 76 L C 2.072 178.843 176.870 -0.166 0.000 1.104 76 L CA 2.084 56.842 54.840 -0.136 0.000 0.804 76 L CB -0.709 41.281 42.059 -0.115 0.000 0.937 76 L HN 0.509 nan 8.230 nan 0.000 0.450 77 D N -0.391 119.843 120.400 -0.277 0.000 2.117 77 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 77 D C -0.723 175.482 176.300 -0.159 0.000 0.987 77 D CA 1.185 55.017 54.000 -0.280 0.000 0.829 77 D CB -0.392 40.114 40.800 -0.489 0.000 0.961 77 D HN 0.170 nan 8.370 nan 0.000 0.460 78 P HA -0.059 nan 4.420 nan 0.000 0.219 78 P C 1.383 178.647 177.300 -0.060 0.000 1.150 78 P CA 0.827 63.873 63.100 -0.089 0.000 0.814 78 P CB 0.023 31.669 31.700 -0.089 0.000 0.787 79 L N -1.380 119.807 121.223 -0.059 0.000 2.131 79 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 79 L C 2.251 179.111 176.870 -0.018 0.000 1.092 79 L CA 1.160 55.979 54.840 -0.035 0.000 0.759 79 L CB -0.806 41.239 42.059 -0.024 0.000 0.903 79 L HN -0.131 nan 8.230 nan 0.000 0.435 80 V N -1.513 118.400 119.914 -0.002 0.000 2.488 80 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 80 V C 2.470 178.587 176.094 0.039 0.000 1.046 80 V CA 2.150 64.484 62.300 0.058 0.000 1.053 80 V CB -0.322 31.576 31.823 0.125 0.000 0.679 80 V HN 0.478 nan 8.190 nan 0.000 0.458 81 T N -0.542 114.021 114.554 0.015 0.000 3.067 81 T HA 0.088 4.438 4.350 -0.000 0.000 0.261 81 T C 1.567 176.264 174.700 -0.004 0.000 1.110 81 T CA 1.177 63.288 62.100 0.018 0.000 1.113 81 T CB -0.047 68.829 68.868 0.013 0.000 0.917 81 T HN 0.466 nan 8.240 nan 0.000 0.499 82 A N 0.678 123.485 122.820 -0.023 0.000 2.267 82 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 82 A C 2.062 179.610 177.584 -0.059 0.000 1.192 82 A CA 0.007 52.022 52.037 -0.037 0.000 0.851 82 A CB -0.351 18.624 19.000 -0.041 0.000 0.881 82 A HN 0.500 nan 8.150 nan 0.000 0.494 83 L N -0.419 120.764 121.223 -0.066 0.000 2.034 83 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 83 L C 2.033 178.896 176.870 -0.012 0.000 1.074 83 L CA 1.619 56.394 54.840 -0.109 0.000 0.748 83 L CB -0.840 41.110 42.059 -0.182 0.000 0.905 83 L HN 0.403 nan 8.230 nan 0.000 0.439 84 L N 0.121 121.327 121.223 -0.029 0.000 2.353 84 L HA -0.130 4.209 4.340 -0.000 0.000 0.220 84 L C 2.469 179.368 176.870 0.049 0.000 1.133 84 L CA 0.851 55.699 54.840 0.014 0.000 0.798 84 L CB -0.803 41.246 42.059 -0.017 0.000 0.922 84 L HN 0.405 nan 8.230 nan 0.000 0.445 85 G N -0.782 108.026 108.800 0.013 0.000 2.396 85 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 85 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 85 G C 1.625 176.516 174.900 -0.014 0.000 1.166 85 G CA 0.607 45.706 45.100 -0.001 0.000 0.793 85 G HN 0.437 nan 8.290 nan 0.000 0.533 86 A N -0.435 122.350 122.820 -0.058 0.000 2.178 86 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 86 A C 1.927 179.421 177.584 -0.151 0.000 1.157 86 A CA 0.128 52.094 52.037 -0.118 0.000 0.780 86 A CB -0.339 18.552 19.000 -0.182 0.000 0.828 86 A HN 0.276 nan 8.150 nan 0.000 0.476 87 F N 0.660 120.506 119.950 -0.173 0.000 2.134 87 F HA -0.116 4.410 4.527 -0.000 0.000 0.299 87 F C 0.943 176.667 175.800 -0.126 0.000 1.097 87 F CA 1.366 59.247 58.000 -0.199 0.000 1.264 87 F CB 0.076 38.945 39.000 -0.219 0.000 1.001 87 F HN 0.203 nan 8.300 nan 0.000 0.479 88 D N 0.586 121.052 120.400 0.111 0.000 2.359 88 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 88 D C -1.085 175.230 176.300 0.026 0.000 1.264 88 D CA 0.586 54.623 54.000 0.062 0.000 0.911 88 D CB 0.216 41.039 40.800 0.039 0.000 1.056 88 D HN -0.081 nan 8.370 nan 0.000 0.499 89 T N 3.920 118.490 114.554 0.026 0.000 3.293 89 T HA 0.402 4.752 4.350 -0.000 0.000 0.320 89 T C -0.270 174.444 174.700 0.023 0.000 0.995 89 T CA -0.772 61.336 62.100 0.013 0.000 1.041 89 T CB 1.026 69.893 68.868 -0.003 0.000 1.058 89 T HN 0.228 nan 8.240 nan 0.000 0.453 90 R N 1.507 122.019 120.500 0.020 0.000 2.832 90 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 90 R C 1.052 177.362 176.300 0.017 0.000 0.996 90 R CA -0.972 55.142 56.100 0.023 0.000 0.977 90 R CB 0.785 31.098 30.300 0.022 0.000 1.168 90 R HN 0.366 nan 8.270 nan 0.000 0.482 91 N N 1.538 120.249 118.700 0.018 0.000 2.069 91 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 91 N C 1.542 177.059 175.510 0.011 0.000 1.031 91 N CA 1.792 54.850 53.050 0.015 0.000 0.852 91 N CB -0.130 38.366 38.487 0.016 0.000 1.018 91 N HN 0.469 nan 8.380 nan 0.000 0.423 92 R N 0.903 121.410 120.500 0.011 0.000 2.128 92 R HA 0.153 4.493 4.340 -0.000 0.000 0.211 92 R C 2.156 178.462 176.300 0.010 0.000 1.067 92 R CA 0.518 56.625 56.100 0.012 0.000 1.010 92 R CB -1.188 29.119 30.300 0.012 0.000 0.922 92 R HN 0.229 nan 8.270 nan 0.000 0.457 93 I N 0.577 121.152 120.570 0.008 0.000 2.229 93 I HA -0.255 3.914 4.170 -0.000 0.000 0.250 93 I C 1.924 178.045 176.117 0.007 0.000 1.096 93 I CA 1.383 62.687 61.300 0.007 0.000 1.358 93 I CB -0.660 37.344 38.000 0.006 0.000 1.047 93 I HN 0.116 nan 8.210 nan 0.000 0.422 94 I N 0.738 121.312 120.570 0.007 0.000 2.068 94 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 94 I C 2.690 178.811 176.117 0.007 0.000 1.046 94 I CA 2.095 63.400 61.300 0.007 0.000 1.306 94 I CB -0.664 37.340 38.000 0.008 0.000 1.023 94 I HN 0.231 nan 8.210 nan 0.000 0.399 95 E N 0.340 120.545 120.200 0.008 0.000 2.160 95 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 95 E C 2.138 178.743 176.600 0.007 0.000 0.991 95 E CA 0.858 57.264 56.400 0.008 0.000 0.810 95 E CB -0.216 29.490 29.700 0.010 0.000 0.742 95 E HN 0.274 nan 8.360 nan 0.000 0.466 96 V N 0.790 120.708 119.914 0.007 0.000 2.568 96 V HA -0.228 3.891 4.120 -0.000 0.000 0.253 96 V C 0.697 176.794 176.094 0.005 0.000 1.072 96 V CA 1.273 63.577 62.300 0.006 0.000 1.084 96 V CB -0.251 31.575 31.823 0.006 0.000 0.676 96 V HN 0.228 nan 8.190 nan 0.000 0.469 97 E N 1.809 122.012 120.200 0.005 0.000 2.168 97 E HA -0.046 4.304 4.350 -0.000 0.000 0.254 97 E C 0.465 177.067 176.600 0.004 0.000 1.228 97 E CA 0.442 56.844 56.400 0.004 0.000 0.956 97 E CB -0.210 29.492 29.700 0.004 0.000 1.031 97 E HN 0.769 nan 8.360 nan 0.000 0.441 98 N N 3.166 121.868 118.700 0.004 0.000 2.240 98 N HA -0.001 4.738 4.740 -0.000 0.000 0.240 98 N C 0.322 175.834 175.510 0.003 0.000 1.277 98 N CA -0.218 52.834 53.050 0.004 0.000 0.873 98 N CB 0.448 38.938 38.487 0.004 0.000 1.222 98 N HN 0.295 nan 8.380 nan 0.000 0.507 99 Q N -0.071 119.731 119.800 0.003 0.000 2.324 99 Q HA 0.432 4.772 4.340 -0.000 0.000 0.207 99 Q C 0.472 176.474 176.000 0.002 0.000 0.928 99 Q CA 0.994 56.798 55.803 0.003 0.000 0.890 99 Q CB 0.866 29.606 28.738 0.003 0.000 1.001 99 Q HN 0.485 nan 8.270 nan 0.000 0.517 100 A N 0.239 123.061 122.820 0.002 0.000 5.519 100 A HA 0.464 4.784 4.320 -0.000 0.000 0.158 100 A C -1.122 176.464 177.584 0.002 0.000 0.860 100 A CA 0.080 52.119 52.037 0.003 0.000 1.134 100 A CB 0.210 19.212 19.000 0.003 0.000 2.248 100 A HN 0.172 nan 8.150 nan 0.000 1.056 101 N N -1.063 117.639 118.700 0.003 0.000 3.925 101 N HA -0.089 4.650 4.740 -0.000 0.000 0.278 101 N C -2.560 172.952 175.510 0.002 0.000 2.104 101 N CA 0.684 53.736 53.050 0.002 0.000 2.544 101 N CB -0.081 38.407 38.487 0.002 0.000 0.490 101 N HN 0.232 nan 8.380 nan 0.000 0.551 102 P HA 0.017 nan 4.420 nan 0.000 0.215 102 P C -0.500 176.802 177.300 0.002 0.000 1.157 102 P CA 1.264 64.366 63.100 0.003 0.000 0.859 102 P CB 0.190 31.892 31.700 0.003 0.000 0.786 103 T N -1.271 113.284 114.554 0.002 0.000 0.548 103 T HA -0.122 4.228 4.350 -0.000 0.000 0.773 103 T C 0.948 175.649 174.700 0.001 0.000 0.992 103 T CA 0.670 62.771 62.100 0.002 0.000 4.072 103 T CB -1.366 67.503 68.868 0.001 0.000 2.300 103 T HN 0.099 nan 8.240 nan 0.000 0.397 104 T N 2.163 116.718 114.554 0.001 0.000 2.760 104 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 104 T C 2.242 176.942 174.700 0.001 0.000 1.047 104 T CA 1.970 64.071 62.100 0.001 0.000 1.139 104 T CB -0.301 68.567 68.868 0.001 0.000 0.855 104 T HN 0.923 nan 8.240 nan 0.000 0.471 105 A N 1.211 124.031 122.820 0.001 0.000 1.908 105 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 105 A C 2.240 179.825 177.584 0.001 0.000 1.181 105 A CA 1.955 53.993 52.037 0.001 0.000 0.627 105 A CB -0.603 18.397 19.000 0.001 0.000 0.818 105 A HN 0.616 nan 8.150 nan 0.000 0.445 106 E N -0.985 119.216 120.200 0.001 0.000 2.072 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 106 E C 1.386 177.988 176.600 0.002 0.000 0.985 106 E CA 1.577 57.978 56.400 0.002 0.000 0.801 106 E CB -0.023 29.678 29.700 0.002 0.000 0.750 106 E HN 0.552 nan 8.360 nan 0.000 0.452 107 T N 1.031 115.587 114.554 0.002 0.000 3.107 107 T HA 0.067 4.416 4.350 -0.000 0.000 0.249 107 T C 1.549 176.251 174.700 0.002 0.000 1.096 107 T CA -0.072 62.030 62.100 0.003 0.000 1.012 107 T CB 0.181 69.051 68.868 0.003 0.000 0.977 107 T HN 0.157 nan 8.240 nan 0.000 0.527 108 L N 0.825 122.049 121.223 0.001 0.000 2.095 108 L HA 0.082 4.421 4.340 -0.000 0.000 0.204 108 L C 1.825 178.695 176.870 0.000 0.000 1.080 108 L CA 1.603 56.444 54.840 0.001 0.000 0.759 108 L CB 0.126 42.185 42.059 0.000 0.000 0.914 108 L HN 0.045 nan 8.230 nan 0.000 0.439 109 D N -1.084 119.316 120.400 0.000 0.000 2.379 109 D HA 0.108 4.747 4.640 -0.000 0.000 0.208 109 D C 1.803 178.103 176.300 -0.000 0.000 1.065 109 D CA 0.790 54.789 54.000 -0.001 0.000 0.848 109 D CB 0.558 41.357 40.800 -0.001 0.000 0.949 109 D HN 0.365 nan 8.370 nan 0.000 0.509 110 A N -0.841 121.980 122.820 0.001 0.000 2.030 110 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 110 A C 2.159 179.745 177.584 0.004 0.000 1.164 110 A CA 1.322 53.360 52.037 0.002 0.000 0.697 110 A CB -0.625 18.377 19.000 0.004 0.000 0.827 110 A HN 0.242 nan 8.150 nan 0.000 0.457 111 T N -1.067 113.489 114.554 0.003 0.000 2.995 111 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 111 T C 2.019 176.721 174.700 0.003 0.000 1.091 111 T CA 1.475 63.578 62.100 0.004 0.000 1.128 111 T CB -0.322 68.549 68.868 0.004 0.000 0.891 111 T HN 0.496 nan 8.240 nan 0.000 0.492 112 R N 0.388 120.888 120.500 0.000 0.000 2.092 112 R HA 0.146 4.485 4.340 -0.000 0.000 0.231 112 R C 2.541 178.839 176.300 -0.004 0.000 1.119 112 R CA 1.401 57.500 56.100 -0.002 0.000 0.970 112 R CB -0.140 30.158 30.300 -0.004 0.000 0.864 112 R HN 0.278 nan 8.270 nan 0.000 0.440 113 R N -0.483 120.016 120.500 -0.003 0.000 2.093 113 R HA -0.041 4.298 4.340 -0.000 0.000 0.224 113 R C 2.136 178.433 176.300 -0.004 0.000 1.101 113 R CA 1.410 57.506 56.100 -0.006 0.000 0.979 113 R CB -0.037 30.261 30.300 -0.004 0.000 0.877 113 R HN 0.297 nan 8.270 nan 0.000 0.441 114 V N -2.053 117.863 119.914 0.004 0.000 2.788 114 V HA -0.067 4.053 4.120 -0.000 0.000 0.251 114 V C 1.378 177.480 176.094 0.015 0.000 1.068 114 V CA 2.011 64.318 62.300 0.012 0.000 1.090 114 V CB -0.091 31.743 31.823 0.018 0.000 0.710 114 V HN 0.123 nan 8.190 nan 0.000 0.467 115 D N 0.608 121.013 120.400 0.009 0.000 2.216 115 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 115 D C 1.599 177.902 176.300 0.004 0.000 0.960 115 D CA 1.092 55.099 54.000 0.011 0.000 0.861 115 D CB 0.020 40.825 40.800 0.007 0.000 0.985 115 D HN 0.412 nan 8.370 nan 0.000 0.493 116 D N -0.074 120.322 120.400 -0.007 0.000 2.277 116 D HA 0.055 4.694 4.640 -0.000 0.000 0.208 116 D C 1.879 178.158 176.300 -0.035 0.000 0.962 116 D CA 0.771 54.761 54.000 -0.017 0.000 0.865 116 D CB -0.253 40.536 40.800 -0.019 0.000 0.939 116 D HN 0.285 nan 8.370 nan 0.000 0.510 117 A N 0.296 123.092 122.820 -0.039 0.000 1.933 117 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 117 A C 2.266 179.783 177.584 -0.112 0.000 1.175 117 A CA 1.789 53.779 52.037 -0.079 0.000 0.628 117 A CB -0.900 18.063 19.000 -0.062 0.000 0.814 117 A HN 0.191 nan 8.150 nan 0.000 0.444 118 T N -0.032 114.505 114.554 -0.028 0.000 2.699 118 T HA -0.155 4.194 4.350 -0.000 0.000 0.268 118 T C 1.848 176.559 174.700 0.019 0.000 1.036 118 T CA 1.848 63.980 62.100 0.053 0.000 1.147 118 T CB -0.483 68.446 68.868 0.102 0.000 0.862 118 T HN 0.237 nan 8.240 nan 0.000 0.446 119 V N 1.539 121.444 119.914 -0.015 0.000 2.453 119 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 119 V C 2.880 178.936 176.094 -0.063 0.000 1.048 119 V CA 1.273 63.561 62.300 -0.019 0.000 1.049 119 V CB -1.347 30.464 31.823 -0.018 0.000 0.672 119 V HN 0.506 nan 8.190 nan 0.000 0.457 120 A N 1.554 124.311 122.820 -0.105 0.000 1.865 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 120 A C 2.163 179.617 177.584 -0.216 0.000 1.191 120 A CA 2.246 54.198 52.037 -0.141 0.000 0.623 120 A CB -0.596 18.313 19.000 -0.151 0.000 0.826 120 A HN 0.677 nan 8.150 nan 0.000 0.444 121 I N -3.348 116.999 120.570 -0.371 0.000 2.928 121 I HA 0.027 4.197 4.170 -0.000 0.000 0.266 121 I C 2.292 178.199 176.117 -0.349 0.000 1.234 121 I CA 1.504 62.436 61.300 -0.613 0.000 1.483 121 I CB -0.377 36.750 38.000 -1.455 0.000 1.097 121 I HN 0.288 nan 8.210 nan 0.000 0.455 122 R N 2.117 122.557 120.500 -0.100 0.000 2.093 122 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 122 R C 2.414 178.736 176.300 0.036 0.000 1.101 122 R CA 1.651 57.812 56.100 0.103 0.000 0.979 122 R CB -0.036 30.353 30.300 0.149 0.000 0.877 122 R HN 0.575 nan 8.270 nan 0.000 0.441 123 S N -0.652 115.038 115.700 -0.017 0.000 2.470 123 S HA 0.120 4.590 4.470 -0.000 0.000 0.225 123 S C 1.948 176.531 174.600 -0.028 0.000 1.006 123 S CA 0.372 58.563 58.200 -0.015 0.000 0.934 123 S CB 0.481 63.666 63.200 -0.024 0.000 0.778 123 S HN 0.379 nan 8.310 nan 0.000 0.517 124 A N 2.200 124.979 122.820 -0.067 0.000 1.898 124 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 124 A C 2.129 179.693 177.584 -0.033 0.000 1.183 124 A CA 0.935 52.928 52.037 -0.073 0.000 0.622 124 A CB -0.731 18.186 19.000 -0.139 0.000 0.824 124 A HN 0.513 nan 8.150 nan 0.000 0.444 125 I N 0.164 120.725 120.570 -0.015 0.000 2.226 125 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 125 I C 2.453 178.631 176.117 0.102 0.000 1.100 125 I CA 1.626 62.983 61.300 0.094 0.000 1.374 125 I CB -0.388 37.729 38.000 0.195 0.000 1.057 125 I HN 0.529 nan 8.210 nan 0.000 0.413 126 N N 0.648 119.389 118.700 0.069 0.000 2.331 126 N HA -0.182 4.557 4.740 -0.000 0.000 0.180 126 N C 1.694 177.229 175.510 0.041 0.000 1.019 126 N CA 0.746 53.831 53.050 0.059 0.000 0.881 126 N CB 0.043 38.557 38.487 0.045 0.000 0.972 126 N HN 0.357 nan 8.380 nan 0.000 0.435 127 N N 0.763 119.479 118.700 0.026 0.000 2.415 127 N HA -0.068 4.672 4.740 -0.000 0.000 0.176 127 N C 1.713 177.237 175.510 0.023 0.000 1.042 127 N CA 0.029 53.089 53.050 0.016 0.000 0.902 127 N CB 0.200 38.687 38.487 -0.000 0.000 0.986 127 N HN 0.210 nan 8.380 nan 0.000 0.447 128 L N 0.797 122.044 121.223 0.039 0.000 2.201 128 L HA 0.023 4.362 4.340 -0.000 0.000 0.212 128 L C 1.622 178.535 176.870 0.072 0.000 1.105 128 L CA 1.103 55.978 54.840 0.059 0.000 0.775 128 L CB -0.198 41.916 42.059 0.093 0.000 0.913 128 L HN 0.007 nan 8.230 nan 0.000 0.440 129 I N -1.814 118.801 120.570 0.074 0.000 2.480 129 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 129 I C 2.293 178.435 176.117 0.042 0.000 1.124 129 I CA 0.849 62.189 61.300 0.068 0.000 1.444 129 I CB -0.488 37.558 38.000 0.076 0.000 1.098 129 I HN 0.019 nan 8.210 nan 0.000 0.428 130 V N 0.021 119.955 119.914 0.033 0.000 3.241 130 V HA -0.173 3.946 4.120 -0.000 0.000 0.269 130 V C 2.017 178.120 176.094 0.015 0.000 1.151 130 V CA 1.603 63.915 62.300 0.021 0.000 1.158 130 V CB -0.202 31.630 31.823 0.016 0.000 0.764 130 V HN 0.396 nan 8.190 nan 0.000 0.508 131 E N -0.982 119.228 120.200 0.017 0.000 2.453 131 E HA 0.197 4.547 4.350 -0.000 0.000 0.211 131 E C 1.514 178.122 176.600 0.012 0.000 0.897 131 E CA 0.100 56.506 56.400 0.009 0.000 1.063 131 E CB 0.080 29.781 29.700 0.002 0.000 1.080 131 E HN 0.527 nan 8.360 nan 0.000 0.512 132 L N 0.912 122.150 121.223 0.025 0.000 2.675 132 L HA 0.109 4.449 4.340 -0.000 0.000 0.239 132 L C 0.435 177.318 176.870 0.023 0.000 1.151 132 L CA 0.130 54.989 54.840 0.032 0.000 0.905 132 L CB 0.188 42.282 42.059 0.058 0.000 1.057 132 L HN 0.211 nan 8.230 nan 0.000 0.435 133 I N -1.881 118.697 120.570 0.012 0.000 4.187 133 I HA 0.031 4.200 4.170 -0.000 0.000 0.326 133 I C 2.122 178.234 176.117 -0.007 0.000 1.302 133 I CA 0.373 61.674 61.300 0.001 0.000 1.196 133 I CB -0.411 37.591 38.000 0.004 0.000 1.095 133 I HN 0.173 nan 8.210 nan 0.000 0.411 134 R N 1.380 121.879 120.500 -0.003 0.000 2.235 134 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 134 R C 1.539 177.837 176.300 -0.004 0.000 1.059 134 R CA 1.441 57.539 56.100 -0.004 0.000 0.997 134 R CB 0.196 30.496 30.300 -0.001 0.000 0.884 134 R HN 0.436 nan 8.270 nan 0.000 0.462 135 G N -1.432 107.366 108.800 -0.003 0.000 3.638 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.196 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.196 135 G C 0.102 175.018 174.900 0.027 0.000 1.315 135 G CA -0.091 45.012 45.100 0.004 0.000 0.944 135 G HN 0.346 nan 8.290 nan 0.000 0.434 136 T N 1.053 115.617 114.554 0.016 0.000 2.933 136 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 136 T C 1.472 176.176 174.700 0.006 0.000 1.045 136 T CA 2.565 64.666 62.100 0.001 0.000 1.143 136 T CB 0.161 69.019 68.868 -0.017 0.000 1.003 136 T HN 2.214 nan 8.240 nan 0.000 0.540 137 G N 2.787 111.586 108.800 -0.002 0.000 2.370 137 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.174 137 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.174 137 G C -0.051 174.910 174.900 0.102 0.000 1.002 137 G CA 0.135 45.246 45.100 0.017 0.000 0.730 137 G HN 0.983 nan 8.290 nan 0.000 0.497 138 S N -0.033 115.763 115.700 0.159 0.000 2.575 138 S HA 0.725 5.195 4.470 -0.000 0.000 0.278 138 S C -0.747 174.092 174.600 0.399 0.000 1.139 138 S CA -0.701 57.712 58.200 0.357 0.000 0.954 138 S CB 1.678 65.111 63.200 0.389 0.000 1.054 138 S HN 0.306 nan 8.310 nan 0.000 0.483 139 Y N 2.606 123.200 120.300 0.489 0.000 2.314 139 Y HA 0.530 5.079 4.550 -0.001 0.000 0.359 139 Y C 1.065 177.238 175.900 0.456 0.000 1.360 139 Y CA -0.398 57.985 58.100 0.471 0.000 1.697 139 Y CB 0.746 39.519 38.460 0.523 0.000 1.630 139 Y HN 0.894 nan 8.280 nan 0.000 0.583 140 N N -2.744 116.311 118.700 0.592 0.000 2.961 140 N HA 0.258 4.997 4.740 -0.000 0.000 0.245 140 N C 0.018 175.788 175.510 0.435 0.000 1.404 140 N CA -0.930 52.331 53.050 0.350 0.000 0.880 140 N CB 1.216 39.569 38.487 -0.224 0.000 1.461 140 N HN 0.362 nan 8.380 nan 0.000 0.510 141 R N 0.508 121.200 120.500 0.321 0.000 2.311 141 R HA -0.324 4.015 4.340 -0.000 0.000 0.255 141 R C 1.429 177.829 176.300 0.166 0.000 1.101 141 R CA 2.903 59.135 56.100 0.220 0.000 0.948 141 R CB -1.191 29.128 30.300 0.032 0.000 0.943 141 R HN 0.636 nan 8.270 nan 0.000 0.448 142 S N -1.736 114.025 115.700 0.102 0.000 2.478 142 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 142 S C 1.540 176.199 174.600 0.098 0.000 1.008 142 S CA 0.732 58.976 58.200 0.073 0.000 0.928 142 S CB 0.021 63.242 63.200 0.036 0.000 0.781 142 S HN 0.517 nan 8.310 nan 0.000 0.518 143 S N 0.640 116.439 115.700 0.165 0.000 2.384 143 S HA 0.171 4.640 4.470 -0.000 0.000 0.217 143 S C 1.306 176.080 174.600 0.290 0.000 1.041 143 S CA 0.489 58.814 58.200 0.208 0.000 0.948 143 S CB -0.654 62.679 63.200 0.223 0.000 0.872 143 S HN 0.632 nan 8.310 nan 0.000 0.512 144 F N 2.879 122.961 119.950 0.221 0.000 2.120 144 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 144 F C 2.243 177.958 175.800 -0.141 0.000 1.095 144 F CA 1.843 59.841 58.000 -0.003 0.000 1.249 144 F CB -0.336 38.348 39.000 -0.527 0.000 0.995 144 F HN 0.250 nan 8.300 nan 0.000 0.480 145 E N -0.758 119.343 120.200 -0.165 0.000 2.153 145 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 145 E C 1.463 177.906 176.600 -0.261 0.000 0.988 145 E CA 1.386 57.632 56.400 -0.258 0.000 0.811 145 E CB -0.120 29.565 29.700 -0.025 0.000 0.746 145 E HN 0.389 nan 8.360 nan 0.000 0.466 146 S N -0.887 114.723 115.700 -0.151 0.000 2.629 146 S HA 0.159 4.628 4.470 -0.000 0.000 0.236 146 S C 0.674 175.216 174.600 -0.096 0.000 1.010 146 S CA -0.342 57.793 58.200 -0.109 0.000 0.981 146 S CB 1.039 64.216 63.200 -0.038 0.000 0.919 146 S HN -0.021 nan 8.310 nan 0.000 0.514 147 S N 1.174 116.811 115.700 -0.105 0.000 2.568 147 S HA 0.166 4.635 4.470 -0.000 0.000 0.232 147 S C 1.445 175.957 174.600 -0.148 0.000 0.975 147 S CA 0.071 58.258 58.200 -0.022 0.000 0.949 147 S CB 0.322 63.633 63.200 0.186 0.000 0.829 147 S HN 0.582 nan 8.310 nan 0.000 0.479 148 S N 0.440 115.919 115.700 -0.368 0.000 3.039 148 S HA 0.485 4.954 4.470 -0.000 0.000 0.251 148 S C 0.847 175.239 174.600 -0.347 0.000 1.064 148 S CA 0.091 57.968 58.200 -0.539 0.000 0.822 148 S CB 0.424 62.981 63.200 -1.072 0.000 0.802 148 S HN 0.373 nan 8.310 nan 0.000 0.519 149 G N 2.420 111.034 108.800 -0.311 0.000 2.513 149 G HA2 0.549 4.508 3.960 -0.000 0.000 0.282 149 G HA3 0.549 4.508 3.960 -0.000 0.000 0.282 149 G C -0.786 173.925 174.900 -0.314 0.000 1.397 149 G CA -0.853 44.021 45.100 -0.377 0.000 1.291 149 G HN 0.371 nan 8.290 nan 0.000 0.596 150 L N 0.995 121.970 121.223 -0.414 0.000 2.567 150 L HA 0.904 5.244 4.340 -0.000 0.000 0.238 150 L C 0.275 177.042 176.870 -0.172 0.000 1.168 150 L CA -1.285 53.371 54.840 -0.307 0.000 0.817 150 L CB -0.141 41.654 42.059 -0.440 0.000 1.409 150 L HN 0.269 nan 8.230 nan 0.000 0.502 151 V N -1.486 118.416 119.914 -0.022 0.000 3.001 151 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 151 V C -1.001 175.333 176.094 0.401 0.000 1.099 151 V CA -0.561 61.819 62.300 0.134 0.000 0.989 151 V CB 2.094 33.959 31.823 0.070 0.000 1.040 151 V HN 0.854 nan 8.190 nan 0.000 0.434 152 W N 3.043 124.454 121.300 0.186 0.000 2.469 152 W HA 0.667 5.327 4.660 -0.000 0.000 0.320 152 W C -0.633 175.901 176.519 0.026 0.000 1.086 152 W CA -0.266 57.157 57.345 0.129 0.000 1.211 152 W CB 1.914 31.404 29.460 0.050 0.000 1.298 152 W HN 0.800 nan 8.180 nan 0.000 0.525 153 T N 1.852 116.005 114.554 -0.668 0.000 2.883 153 T HA 0.616 4.966 4.350 -0.000 0.000 0.301 153 T C -1.040 173.224 174.700 -0.726 0.000 1.158 153 T CA -0.674 61.121 62.100 -0.509 0.000 1.007 153 T CB 2.055 70.760 68.868 -0.272 0.000 1.186 153 T HN 0.355 nan 8.240 nan 0.000 0.499 154 S N 0.000 115.457 115.700 -0.404 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 58.010 58.200 -0.317 0.000 1.107 154 S CB 0.000 63.053 63.200 -0.246 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517