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 3k77_1_G DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.424 177.300 0.207 0.000 1.155 2 P CA 0.000 63.178 63.100 0.130 0.000 0.800 2 P CB 0.000 31.747 31.700 0.078 0.000 0.726 3 E N 1.999 122.327 120.200 0.213 0.000 2.415 3 E HA 0.138 4.488 4.350 0.000 0.000 0.263 3 E C -0.205 176.441 176.600 0.077 0.000 0.995 3 E CA -0.092 56.379 56.400 0.119 0.000 0.915 3 E CB 0.565 30.309 29.700 0.074 0.000 0.951 3 E HN 0.305 nan 8.360 nan 0.000 0.449 4 I N 5.135 125.747 120.570 0.069 0.000 2.529 4 I HA 0.084 4.254 4.170 0.000 0.000 0.284 4 I C 0.740 176.901 176.117 0.074 0.000 1.082 4 I CA -0.071 61.282 61.300 0.089 0.000 1.406 4 I CB 0.595 38.668 38.000 0.123 0.000 1.405 4 I HN 0.327 nan 8.210 nan 0.000 0.548 5 R N 6.937 127.470 120.500 0.055 0.000 2.349 5 R HA 0.556 4.897 4.340 0.000 0.000 0.299 5 R C -1.069 175.253 176.300 0.036 0.000 1.027 5 R CA -0.729 55.398 56.100 0.044 0.000 0.958 5 R CB 0.861 31.182 30.300 0.035 0.000 1.047 5 R HN 0.501 nan 8.270 nan 0.000 0.468 6 L N 3.133 124.378 121.223 0.037 0.000 2.296 6 L HA 0.414 4.754 4.340 0.000 0.000 0.286 6 L C 1.661 178.545 176.870 0.024 0.000 1.023 6 L CA -0.540 54.310 54.840 0.017 0.000 0.812 6 L CB 1.729 43.802 42.059 0.023 0.000 1.223 6 L HN 0.657 nan 8.230 nan 0.000 0.421 7 R N 2.322 122.841 120.500 0.032 0.000 2.052 7 R HA 0.055 4.396 4.340 0.000 0.000 0.224 7 R C 0.279 176.663 176.300 0.140 0.000 1.149 7 R CA 0.761 56.912 56.100 0.085 0.000 0.962 7 R CB 0.330 30.707 30.300 0.129 0.000 0.856 7 R HN 0.837 nan 8.270 nan 0.000 0.433 8 H N -2.216 116.838 119.070 -0.027 0.000 2.960 8 H HA 0.251 4.807 4.556 0.000 0.000 0.323 8 H C -1.542 173.753 175.328 -0.055 0.000 1.326 8 H CA -0.811 55.216 56.048 -0.036 0.000 1.124 8 H CB 1.044 30.788 29.762 -0.030 0.000 1.853 8 H HN -0.070 nan 8.280 nan 0.000 0.536 9 V N 2.410 122.221 119.914 -0.173 0.000 2.385 9 V HA 0.068 4.188 4.120 0.000 0.000 0.269 9 V C 1.336 177.272 176.094 -0.263 0.000 1.043 9 V CA -0.329 61.821 62.300 -0.250 0.000 0.906 9 V CB 0.907 32.634 31.823 -0.159 0.000 0.995 9 V HN 0.638 nan 8.190 nan 0.000 0.467 10 V N 3.568 123.273 119.914 -0.348 0.000 2.535 10 V HA 0.045 4.165 4.120 0.000 0.000 0.246 10 V C 0.925 176.977 176.094 -0.071 0.000 1.045 10 V CA 1.518 63.707 62.300 -0.186 0.000 1.058 10 V CB 0.217 31.942 31.823 -0.163 0.000 0.689 10 V HN 0.981 nan 8.190 nan 0.000 0.461 11 S N -2.141 113.488 115.700 -0.118 0.000 2.587 11 S HA 0.571 5.041 4.470 0.000 0.000 0.269 11 S C -1.358 173.153 174.600 -0.148 0.000 1.154 11 S CA -0.614 57.531 58.200 -0.093 0.000 0.824 11 S CB 1.908 65.068 63.200 -0.066 0.000 1.118 11 S HN 0.220 nan 8.310 nan 0.000 0.462 12 C N 2.177 121.411 119.300 -0.110 0.000 2.752 12 C HA 0.705 5.165 4.460 0.000 0.000 0.360 12 C C 1.558 176.538 174.990 -0.016 0.000 1.081 12 C CA 0.287 59.233 59.018 -0.120 0.000 1.272 12 C CB 0.753 28.395 27.740 -0.164 0.000 1.754 12 C HN 1.463 nan 8.230 nan 0.000 0.483 13 S N 3.082 118.801 115.700 0.033 0.000 2.428 13 S HA 0.127 4.597 4.470 0.000 0.000 0.230 13 S C 0.559 175.204 174.600 0.076 0.000 1.014 13 S CA 1.120 59.352 58.200 0.053 0.000 0.957 13 S CB -0.064 63.172 63.200 0.060 0.000 0.784 13 S HN 1.609 nan 8.310 nan 0.000 0.499 14 S N 0.166 115.953 115.700 0.144 0.000 2.560 14 S HA 0.487 4.958 4.470 0.000 0.000 0.283 14 S C -1.815 172.942 174.600 0.261 0.000 1.141 14 S CA -0.698 57.575 58.200 0.122 0.000 0.902 14 S CB 1.392 64.610 63.200 0.030 0.000 1.104 14 S HN 0.781 nan 8.310 nan 0.000 0.454 15 Q N 2.223 122.136 119.800 0.187 0.000 2.522 15 Q HA 0.569 4.909 4.340 0.000 0.000 0.285 15 Q C -1.843 174.234 176.000 0.128 0.000 0.982 15 Q CA -0.923 55.041 55.803 0.268 0.000 0.805 15 Q CB 1.267 30.188 28.738 0.306 0.000 1.457 15 Q HN 0.493 nan 8.270 nan 0.000 0.394 16 D N 0.053 120.534 120.400 0.135 0.000 2.348 16 D HA 0.242 4.882 4.640 0.000 0.000 0.249 16 D C 0.770 177.100 176.300 0.049 0.000 1.110 16 D CA 0.243 54.292 54.000 0.082 0.000 0.967 16 D CB 1.509 42.389 40.800 0.133 0.000 1.139 16 D HN 0.618 nan 8.370 nan 0.000 0.466 17 S N -0.198 115.503 115.700 0.002 0.000 2.406 17 S HA -0.138 4.332 4.470 0.000 0.000 0.228 17 S C 1.665 176.229 174.600 -0.059 0.000 1.020 17 S CA 1.447 59.636 58.200 -0.018 0.000 0.965 17 S CB -0.554 62.633 63.200 -0.022 0.000 0.798 17 S HN 0.657 nan 8.310 nan 0.000 0.488 18 T N -0.350 114.112 114.554 -0.153 0.000 2.988 18 T HA 0.077 4.428 4.350 0.000 0.000 0.240 18 T C 0.641 175.184 174.700 -0.263 0.000 1.014 18 T CA 0.316 62.252 62.100 -0.274 0.000 1.155 18 T CB -0.612 67.975 68.868 -0.470 0.000 0.872 18 T HN 0.494 nan 8.240 nan 0.000 0.440 19 H N 2.837 121.942 119.070 0.059 0.000 2.745 19 H HA 0.439 4.995 4.556 0.000 0.000 0.235 19 H C 0.590 176.021 175.328 0.171 0.000 1.815 19 H CA -0.952 55.150 56.048 0.091 0.000 1.321 19 H CB -1.203 28.583 29.762 0.041 0.000 1.716 19 H HN 0.534 nan 8.280 nan 0.000 0.546 20 C N -1.262 118.169 119.300 0.219 0.000 2.325 20 C HA 0.707 5.167 4.460 0.000 0.000 0.370 20 C C 2.154 177.251 174.990 0.178 0.000 1.217 20 C CA -0.407 58.740 59.018 0.214 0.000 2.254 20 C CB 0.873 28.663 27.740 0.084 0.000 2.282 20 C HN 0.659 nan 8.230 nan 0.000 0.564 21 A N 0.002 122.792 122.820 -0.051 0.000 1.978 21 A HA 0.044 4.364 4.320 0.000 0.000 0.220 21 A C 2.179 179.656 177.584 -0.179 0.000 1.170 21 A CA 2.716 54.511 52.037 -0.404 0.000 0.636 21 A CB -1.491 17.156 19.000 -0.588 0.000 0.810 21 A HN 1.383 nan 8.150 nan 0.000 0.448 22 E N 0.503 120.657 120.200 -0.076 0.000 2.209 22 E HA -0.266 4.084 4.350 0.000 0.000 0.196 22 E C 1.584 178.185 176.600 0.001 0.000 0.993 22 E CA 1.563 57.943 56.400 -0.033 0.000 0.819 22 E CB -1.080 28.616 29.700 -0.007 0.000 0.745 22 E HN 0.697 nan 8.360 nan 0.000 0.477 23 N N -0.236 118.487 118.700 0.038 0.000 2.519 23 N HA -0.009 4.731 4.740 0.000 0.000 0.186 23 N C 1.529 177.090 175.510 0.085 0.000 1.062 23 N CA 0.813 53.909 53.050 0.077 0.000 0.910 23 N CB 0.008 38.579 38.487 0.140 0.000 0.958 23 N HN 0.498 nan 8.380 nan 0.000 0.445 24 L N -0.131 121.129 121.223 0.061 0.000 2.529 24 L HA 0.148 4.488 4.340 0.000 0.000 0.223 24 L C 1.739 178.649 176.870 0.066 0.000 1.113 24 L CA 0.062 54.951 54.840 0.082 0.000 0.861 24 L CB -0.089 41.997 42.059 0.044 0.000 1.012 24 L HN 0.069 nan 8.230 nan 0.000 0.461 25 L N 0.903 122.144 121.223 0.030 0.000 2.131 25 L HA -0.110 4.230 4.340 0.000 0.000 0.210 25 L C 1.228 178.121 176.870 0.039 0.000 1.092 25 L CA 1.114 55.971 54.840 0.029 0.000 0.759 25 L CB -0.667 41.399 42.059 0.012 0.000 0.903 25 L HN 0.225 nan 8.230 nan 0.000 0.435 26 K N -0.680 119.735 120.400 0.026 0.000 2.471 26 K HA 0.709 5.030 4.320 0.000 0.000 0.252 26 K C 0.375 176.966 176.600 -0.015 0.000 0.938 26 K CA 0.100 56.388 56.287 0.002 0.000 0.796 26 K CB 1.359 33.841 32.500 -0.030 0.000 1.161 26 K HN 0.001 nan 8.250 nan 0.000 0.425 27 A N 0.901 123.709 122.820 -0.021 0.000 2.066 27 A HA 0.113 4.434 4.320 0.000 0.000 0.218 27 A C 2.114 179.545 177.584 -0.255 0.000 1.157 27 A CA 2.218 54.209 52.037 -0.076 0.000 0.670 27 A CB -0.975 17.964 19.000 -0.101 0.000 0.804 27 A HN 1.160 nan 8.150 nan 0.000 0.453 28 D N -0.707 119.538 120.400 -0.257 0.000 2.190 28 D HA -0.151 4.490 4.640 0.000 0.000 0.200 28 D C 1.852 177.647 176.300 -0.842 0.000 0.992 28 D CA 2.009 55.755 54.000 -0.422 0.000 0.854 28 D CB -1.156 39.500 40.800 -0.240 0.000 0.936 28 D HN 0.495 nan 8.370 nan 0.000 0.462 29 T N -1.276 112.961 114.554 -0.527 0.000 2.951 29 T HA 0.052 4.402 4.350 0.000 0.000 0.268 29 T C 0.799 175.253 174.700 -0.410 0.000 1.073 29 T CA 0.927 62.780 62.100 -0.413 0.000 1.134 29 T CB -0.491 68.300 68.868 -0.129 0.000 0.884 29 T HN 0.770 nan 8.240 nan 0.000 0.479 30 Y N 0.191 120.505 120.300 0.024 0.000 4.490 30 Y HA -0.237 4.311 4.550 -0.004 0.000 0.233 30 Y C 0.670 176.621 175.900 0.086 0.000 1.101 30 Y CA -0.355 57.772 58.100 0.044 0.000 2.010 30 Y CB -2.189 36.285 38.460 0.024 0.000 1.622 30 Y HN 0.166 nan 8.280 nan 0.000 0.675 31 R N 1.058 121.654 120.500 0.161 0.000 2.604 31 R HA 0.587 4.927 4.340 0.000 0.000 0.287 31 R C -0.163 176.259 176.300 0.203 0.000 0.970 31 R CA -0.892 55.312 56.100 0.173 0.000 0.946 31 R CB 1.376 31.747 30.300 0.120 0.000 1.127 31 R HN 0.084 nan 8.270 nan 0.000 0.473 32 K N 1.038 121.582 120.400 0.240 0.000 2.166 32 K HA 0.280 4.600 4.320 0.000 0.000 0.245 32 K C -1.202 175.574 176.600 0.293 0.000 0.967 32 K CA -0.720 55.697 56.287 0.218 0.000 0.863 32 K CB 1.474 34.026 32.500 0.085 0.000 1.107 32 K HN 0.414 nan 8.250 nan 0.000 0.436 33 W N 3.035 124.364 121.300 0.048 0.000 2.475 33 W HA 0.377 5.037 4.660 -0.001 0.000 0.317 33 W C -0.907 175.591 176.519 -0.035 0.000 1.046 33 W CA -0.600 56.759 57.345 0.023 0.000 1.215 33 W CB 0.831 30.287 29.460 -0.007 0.000 1.335 33 W HN 0.422 nan 8.180 nan 0.000 0.471 34 R N 3.904 124.199 120.500 -0.343 0.000 2.837 34 R HA 0.740 5.080 4.340 0.000 0.000 0.271 34 R C -0.480 175.503 176.300 -0.528 0.000 0.993 34 R CA -1.154 54.602 56.100 -0.573 0.000 0.931 34 R CB 1.980 32.110 30.300 -0.282 0.000 1.206 34 R HN 0.583 nan 8.270 nan 0.000 0.474 35 A N 0.814 123.259 122.820 -0.625 0.000 2.445 35 A HA 0.350 4.671 4.320 0.000 0.000 0.242 35 A C 1.184 178.666 177.584 -0.171 0.000 1.075 35 A CA 0.578 52.362 52.037 -0.422 0.000 0.777 35 A CB 0.447 19.101 19.000 -0.578 0.000 1.013 35 A HN 0.912 nan 8.150 nan 0.000 0.493 36 A N 1.184 123.960 122.820 -0.073 0.000 1.978 36 A HA 0.036 4.356 4.320 0.000 0.000 0.220 36 A C 1.107 178.674 177.584 -0.028 0.000 1.170 36 A CA 1.549 53.575 52.037 -0.019 0.000 0.636 36 A CB -0.157 18.846 19.000 0.004 0.000 0.810 36 A HN 0.595 nan 8.150 nan 0.000 0.448 37 K N -2.051 118.318 120.400 -0.051 0.000 2.508 37 K HA 0.678 4.999 4.320 0.000 0.000 0.260 37 K C -0.627 175.958 176.600 -0.025 0.000 0.949 37 K CA -0.201 56.070 56.287 -0.026 0.000 0.834 37 K CB 1.666 34.162 32.500 -0.007 0.000 1.365 37 K HN 0.179 nan 8.250 nan 0.000 0.437 38 A N -0.151 122.673 122.820 0.006 0.000 2.407 38 A HA 0.516 4.837 4.320 0.000 0.000 0.248 38 A C 1.036 178.653 177.584 0.055 0.000 1.082 38 A CA 1.008 53.069 52.037 0.041 0.000 0.785 38 A CB -0.334 18.687 19.000 0.035 0.000 1.020 38 A HN 1.040 nan 8.150 nan 0.000 0.489 39 G N 0.379 109.237 108.800 0.095 0.000 2.176 39 G HA2 -0.185 3.776 3.960 0.000 0.000 0.253 39 G HA3 -0.185 3.776 3.960 0.000 0.000 0.253 39 G C -0.034 174.919 174.900 0.088 0.000 0.979 39 G CA 0.341 45.486 45.100 0.075 0.000 0.641 39 G HN 0.851 nan 8.290 nan 0.000 0.530 40 E N 0.633 120.913 120.200 0.133 0.000 2.180 40 E HA 0.272 4.622 4.350 0.000 0.000 0.283 40 E C 1.122 177.868 176.600 0.243 0.000 1.061 40 E CA -0.349 56.132 56.400 0.135 0.000 0.861 40 E CB 0.909 30.648 29.700 0.066 0.000 1.056 40 E HN 0.307 nan 8.360 nan 0.000 0.407 41 K N 1.177 121.647 120.400 0.118 0.000 2.147 41 K HA -0.082 4.238 4.320 0.000 0.000 0.205 41 K C 1.106 177.769 176.600 0.106 0.000 1.049 41 K CA 1.196 57.513 56.287 0.050 0.000 0.936 41 K CB 0.146 32.636 32.500 -0.015 0.000 0.722 41 K HN 0.572 nan 8.250 nan 0.000 0.446 42 T N -1.792 112.872 114.554 0.183 0.000 2.883 42 T HA 0.604 4.954 4.350 0.000 0.000 0.301 42 T C -0.530 174.286 174.700 0.192 0.000 1.158 42 T CA -1.105 61.136 62.100 0.235 0.000 1.007 42 T CB 1.754 70.683 68.868 0.101 0.000 1.186 42 T HN 0.147 nan 8.240 nan 0.000 0.499 43 I N -1.620 119.052 120.570 0.170 0.000 3.095 43 I HA 0.917 5.087 4.170 0.000 0.000 0.310 43 I C -1.078 175.182 176.117 0.239 0.000 1.196 43 I CA -0.947 60.413 61.300 0.101 0.000 0.985 43 I CB 2.087 39.999 38.000 -0.146 0.000 1.250 43 I HN 0.806 nan 8.210 nan 0.000 0.446 44 S N 1.918 117.810 115.700 0.320 0.000 2.550 44 S HA 0.854 5.324 4.470 0.000 0.000 0.270 44 S C -1.324 173.276 174.600 0.000 0.000 1.145 44 S CA -0.377 57.944 58.200 0.201 0.000 0.852 44 S CB 2.008 65.228 63.200 0.032 0.000 1.119 44 S HN 1.266 nan 8.310 nan 0.000 0.465 45 V N 0.678 120.456 119.914 -0.226 0.000 2.932 45 V HA 0.849 4.970 4.120 0.000 0.000 0.307 45 V C -1.218 174.686 176.094 -0.317 0.000 1.147 45 V CA -0.756 61.289 62.300 -0.425 0.000 0.951 45 V CB 1.370 32.677 31.823 -0.859 0.000 1.031 45 V HN 0.594 nan 8.190 nan 0.000 0.426 46 V N 5.222 124.967 119.914 -0.282 0.000 2.384 46 V HA 0.544 4.664 4.120 0.000 0.000 0.287 46 V C -0.093 175.855 176.094 -0.244 0.000 1.020 46 V CA -0.397 61.756 62.300 -0.245 0.000 0.850 46 V CB 1.357 33.069 31.823 -0.186 0.000 0.987 46 V HN 0.809 nan 8.190 nan 0.000 0.436 47 L N 4.062 125.150 121.223 -0.226 0.000 2.317 47 L HA 0.601 4.941 4.340 0.000 0.000 0.281 47 L C -0.193 176.543 176.870 -0.224 0.000 1.024 47 L CA -0.660 54.039 54.840 -0.235 0.000 0.810 47 L CB 1.741 43.693 42.059 -0.178 0.000 1.240 47 L HN 0.582 nan 8.230 nan 0.000 0.427 48 Q N 3.167 122.797 119.800 -0.282 0.000 2.303 48 Q HA 0.460 4.800 4.340 0.000 0.000 0.257 48 Q C -1.041 174.904 176.000 -0.092 0.000 0.941 48 Q CA -0.241 55.449 55.803 -0.190 0.000 0.931 48 Q CB 1.103 29.686 28.738 -0.260 0.000 1.215 48 Q HN 0.471 nan 8.270 nan 0.000 0.437 49 L N 3.336 124.523 121.223 -0.060 0.000 2.452 49 L HA 0.181 4.521 4.340 0.000 0.000 0.267 49 L C 1.234 178.111 176.870 0.012 0.000 1.188 49 L CA -0.195 54.628 54.840 -0.029 0.000 0.821 49 L CB 0.406 42.449 42.059 -0.028 0.000 1.102 49 L HN 0.816 nan 8.230 nan 0.000 0.470 50 E N 0.761 120.974 120.200 0.021 0.000 2.106 50 E HA -0.136 4.215 4.350 0.000 0.000 0.192 50 E C -0.305 176.311 176.600 0.026 0.000 0.984 50 E CA 1.283 57.701 56.400 0.031 0.000 0.806 50 E CB 0.232 29.949 29.700 0.028 0.000 0.750 50 E HN 0.532 nan 8.360 nan 0.000 0.458 51 K N -0.208 120.206 120.400 0.023 0.000 2.480 51 K HA 0.374 4.694 4.320 0.000 0.000 0.258 51 K C -0.954 175.658 176.600 0.020 0.000 0.990 51 K CA -0.803 55.496 56.287 0.019 0.000 0.857 51 K CB 1.493 34.003 32.500 0.017 0.000 1.384 51 K HN -0.227 nan 8.250 nan 0.000 0.446 52 E N 1.242 121.450 120.200 0.013 0.000 2.376 52 E HA 0.035 4.385 4.350 0.000 0.000 0.266 52 E C -0.869 175.739 176.600 0.014 0.000 1.009 52 E CA 0.275 56.682 56.400 0.011 0.000 0.902 52 E CB 0.617 30.305 29.700 -0.019 0.000 0.972 52 E HN 0.410 nan 8.360 nan 0.000 0.439 53 E N 2.702 122.926 120.200 0.039 0.000 2.413 53 E HA 0.096 4.447 4.350 0.000 0.000 0.277 53 E C -1.260 175.396 176.600 0.093 0.000 0.958 53 E CA -0.775 55.659 56.400 0.056 0.000 0.779 53 E CB 1.937 31.679 29.700 0.070 0.000 1.278 53 E HN 0.422 nan 8.360 nan 0.000 0.456 54 Q N 2.082 121.939 119.800 0.095 0.000 2.267 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.255 54 Q C -1.002 175.123 176.000 0.208 0.000 0.923 54 Q CA -0.341 55.549 55.803 0.145 0.000 0.925 54 Q CB 0.689 29.491 28.738 0.106 0.000 1.195 54 Q HN 0.439 nan 8.270 nan 0.000 0.417 55 I N 3.718 124.446 120.570 0.263 0.000 2.325 55 I HA 0.094 4.264 4.170 0.000 0.000 0.291 55 I C 0.424 176.718 176.117 0.295 0.000 1.019 55 I CA -0.288 61.184 61.300 0.287 0.000 1.302 55 I CB 0.997 39.169 38.000 0.286 0.000 1.401 55 I HN 0.831 nan 8.210 nan 0.000 0.485 56 H N 3.814 123.015 119.070 0.218 0.000 2.439 56 H HA 0.228 4.783 4.556 -0.001 0.000 0.299 56 H C 0.577 176.024 175.328 0.199 0.000 1.033 56 H CA 0.590 56.748 56.048 0.183 0.000 1.348 56 H CB 0.721 30.578 29.762 0.159 0.000 1.449 56 H HN 0.567 nan 8.280 nan 0.000 0.544 57 S N -0.388 115.515 115.700 0.338 0.000 2.579 57 S HA 0.603 5.073 4.470 0.000 0.000 0.272 57 S C -2.004 172.815 174.600 0.365 0.000 1.141 57 S CA -0.543 57.838 58.200 0.301 0.000 0.843 57 S CB 1.506 64.894 63.200 0.314 0.000 1.122 57 S HN 0.021 nan 8.310 nan 0.000 0.468 58 V N 3.486 123.579 119.914 0.299 0.000 2.569 58 V HA 0.479 4.599 4.120 0.000 0.000 0.301 58 V C -1.526 174.710 176.094 0.237 0.000 1.044 58 V CA -0.831 61.568 62.300 0.164 0.000 0.874 58 V CB 1.924 33.833 31.823 0.142 0.000 1.002 58 V HN 0.916 nan 8.190 nan 0.000 0.424 59 D N 5.232 125.703 120.400 0.119 0.000 2.193 59 D HA 0.566 5.206 4.640 0.000 0.000 0.244 59 D C -0.491 175.813 176.300 0.005 0.000 1.064 59 D CA -0.222 53.878 54.000 0.166 0.000 0.845 59 D CB 2.513 43.499 40.800 0.310 0.000 1.148 59 D HN 0.250 nan 8.370 nan 0.000 0.464 60 I N 1.104 121.700 120.570 0.044 0.000 2.418 60 I HA 0.326 4.496 4.170 0.000 0.000 0.287 60 I C 0.585 176.490 176.117 -0.353 0.000 1.008 60 I CA -0.728 60.491 61.300 -0.136 0.000 1.104 60 I CB 1.762 39.879 38.000 0.193 0.000 1.264 60 I HN 0.287 nan 8.210 nan 0.000 0.438 61 G N 4.801 113.020 108.800 -0.968 0.000 2.377 61 G HA2 0.235 4.195 3.960 0.000 0.000 0.316 61 G HA3 0.235 4.195 3.960 0.000 0.000 0.316 61 G C -0.148 174.538 174.900 -0.356 0.000 1.115 61 G CA -0.300 44.315 45.100 -0.808 0.000 0.952 61 G HN 0.603 nan 8.290 nan 0.000 0.441 62 N N 0.969 119.575 118.700 -0.157 0.000 2.317 62 N HA 0.295 5.035 4.740 0.000 0.000 0.245 62 N C -0.502 174.956 175.510 -0.086 0.000 1.294 62 N CA -0.318 52.628 53.050 -0.173 0.000 0.924 62 N CB 1.398 39.852 38.487 -0.054 0.000 1.186 62 N HN 0.380 nan 8.380 nan 0.000 0.495 63 D N -0.811 119.537 120.400 -0.086 0.000 3.784 63 D HA 0.283 4.924 4.640 0.000 0.000 0.261 63 D C 0.091 176.368 176.300 -0.037 0.000 1.391 63 D CA 0.653 54.618 54.000 -0.059 0.000 0.797 63 D CB -0.681 40.069 40.800 -0.082 0.000 1.391 63 D HN 0.726 nan 8.370 nan 0.000 0.734 64 G N 0.084 108.877 108.800 -0.013 0.000 2.195 64 G HA2 -0.206 3.755 3.960 0.000 0.000 0.224 64 G HA3 -0.206 3.755 3.960 0.000 0.000 0.224 64 G C 0.452 175.340 174.900 -0.019 0.000 0.990 64 G CA 0.090 45.199 45.100 0.015 0.000 0.639 64 G HN 0.454 nan 8.290 nan 0.000 0.514 65 S N 0.133 115.816 115.700 -0.030 0.000 2.601 65 S HA 0.667 5.137 4.470 0.000 0.000 0.271 65 S C 1.395 175.907 174.600 -0.146 0.000 1.305 65 S CA 0.389 58.504 58.200 -0.142 0.000 1.022 65 S CB 1.741 64.912 63.200 -0.049 0.000 0.940 65 S HN 1.266 nan 8.310 nan 0.000 0.525 66 A N 1.559 124.256 122.820 -0.206 0.000 1.956 66 A HA 0.452 4.772 4.320 0.000 0.000 0.212 66 A C -0.002 177.316 177.584 -0.443 0.000 1.188 66 A CA 0.573 52.450 52.037 -0.266 0.000 0.675 66 A CB 0.022 18.908 19.000 -0.191 0.000 0.845 66 A HN 0.606 nan 8.150 nan 0.000 0.455 67 F N -1.467 118.515 119.950 0.052 0.000 2.576 67 F HA 0.621 5.148 4.527 0.000 0.000 0.313 67 F C -0.557 175.258 175.800 0.026 0.000 1.078 67 F CA -1.004 57.058 58.000 0.104 0.000 0.921 67 F CB 2.390 41.419 39.000 0.048 0.000 1.232 67 F HN -0.189 nan 8.300 nan 0.000 0.459 68 V N 1.409 121.479 119.914 0.260 0.000 2.686 68 V HA 0.471 4.591 4.120 0.000 0.000 0.306 68 V C -0.935 175.209 176.094 0.083 0.000 1.065 68 V CA -0.860 61.476 62.300 0.060 0.000 0.894 68 V CB 1.927 33.607 31.823 -0.238 0.000 1.004 68 V HN 0.797 nan 8.190 nan 0.000 0.424 69 E N 2.915 123.133 120.200 0.031 0.000 2.238 69 E HA 0.757 5.107 4.350 0.000 0.000 0.267 69 E C -1.980 174.603 176.600 -0.028 0.000 0.887 69 E CA -0.555 55.839 56.400 -0.010 0.000 0.769 69 E CB 2.508 32.199 29.700 -0.016 0.000 1.187 69 E HN 0.453 nan 8.360 nan 0.000 0.416 70 V N 5.232 125.116 119.914 -0.048 0.000 2.444 70 V HA 0.400 4.520 4.120 0.000 0.000 0.294 70 V C -0.734 175.316 176.094 -0.073 0.000 1.022 70 V CA -0.628 61.654 62.300 -0.030 0.000 0.850 70 V CB 1.257 33.105 31.823 0.042 0.000 0.992 70 V HN 0.583 nan 8.190 nan 0.000 0.426 71 L N 5.475 126.633 121.223 -0.109 0.000 2.319 71 L HA 0.859 5.200 4.340 0.000 0.000 0.267 71 L C -0.276 176.485 176.870 -0.181 0.000 1.011 71 L CA -0.736 54.020 54.840 -0.139 0.000 0.818 71 L CB 2.167 44.165 42.059 -0.102 0.000 1.316 71 L HN 0.547 nan 8.230 nan 0.000 0.432 72 V N -1.758 117.952 119.914 -0.338 0.000 2.823 72 V HA 1.089 5.209 4.120 0.000 0.000 0.312 72 V C -0.151 175.546 176.094 -0.662 0.000 1.072 72 V CA -0.292 61.638 62.300 -0.616 0.000 0.937 72 V CB 1.169 32.177 31.823 -1.359 0.000 1.013 72 V HN 0.866 nan 8.190 nan 0.000 0.430 73 G N 0.843 109.459 108.800 -0.306 0.000 2.721 73 G HA2 0.684 4.644 3.960 0.000 0.000 0.296 73 G HA3 0.684 4.644 3.960 0.000 0.000 0.296 73 G C -1.383 173.602 174.900 0.141 0.000 1.383 73 G CA -0.142 44.811 45.100 -0.245 0.000 0.788 73 G HN 1.135 nan 8.290 nan 0.000 0.500 74 S N -1.597 114.121 115.700 0.030 0.000 2.542 74 S HA 0.547 5.018 4.470 0.000 0.000 0.293 74 S C 1.283 175.871 174.600 -0.019 0.000 1.089 74 S CA 0.374 58.617 58.200 0.071 0.000 0.961 74 S CB 1.692 64.936 63.200 0.073 0.000 1.062 74 S HN 1.353 nan 8.310 nan 0.000 0.483 75 S N 2.724 118.430 115.700 0.010 0.000 2.496 75 S HA 0.283 4.754 4.470 0.000 0.000 0.224 75 S C 0.836 175.435 174.600 -0.002 0.000 0.996 75 S CA 0.203 58.408 58.200 0.007 0.000 0.927 75 S CB -0.359 62.858 63.200 0.028 0.000 0.774 75 S HN 1.009 nan 8.310 nan 0.000 0.524 76 A N 1.176 123.992 122.820 -0.006 0.000 2.450 76 A HA 0.569 4.889 4.320 0.000 0.000 0.255 76 A C 1.390 178.963 177.584 -0.019 0.000 1.096 76 A CA 0.031 52.060 52.037 -0.012 0.000 0.778 76 A CB -0.915 18.074 19.000 -0.018 0.000 1.031 76 A HN 1.482 nan 8.150 nan 0.000 0.494 77 G N 1.683 110.474 108.800 -0.015 0.000 2.198 77 G HA2 0.211 4.171 3.960 0.000 0.000 0.260 77 G HA3 0.211 4.171 3.960 0.000 0.000 0.260 77 G C 1.597 176.486 174.900 -0.019 0.000 1.025 77 G CA 0.824 45.914 45.100 -0.016 0.000 0.769 77 G HN 3.059 nan 8.290 nan 0.000 0.507 78 G N -1.222 107.569 108.800 -0.015 0.000 2.752 78 G HA2 0.413 4.373 3.960 0.000 0.000 0.234 78 G HA3 0.413 4.373 3.960 0.000 0.000 0.234 78 G C 0.118 174.991 174.900 -0.044 0.000 1.367 78 G CA 0.909 46.000 45.100 -0.015 0.000 0.879 78 G HN 2.460 nan 8.290 nan 0.000 0.563 79 A N -0.443 122.352 122.820 -0.040 0.000 2.476 79 A HA 0.894 5.214 4.320 0.000 0.000 0.280 79 A C 0.447 178.023 177.584 -0.013 0.000 1.081 79 A CA 0.894 52.861 52.037 -0.117 0.000 0.753 79 A CB 1.046 19.940 19.000 -0.178 0.000 1.248 79 A HN 2.383 nan 8.150 nan 0.000 0.424 80 G N 0.053 108.834 108.800 -0.031 0.000 2.535 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 80 G C 0.413 175.389 174.900 0.126 0.000 1.237 80 G CA -0.306 44.820 45.100 0.044 0.000 0.986 80 G HN 0.579 nan 8.290 nan 0.000 0.494 81 E N -0.040 120.225 120.200 0.108 0.000 2.038 81 E HA -0.124 4.226 4.350 0.000 0.000 0.195 81 E C 2.131 178.799 176.600 0.112 0.000 1.000 81 E CA 0.972 57.443 56.400 0.118 0.000 0.803 81 E CB -0.056 29.679 29.700 0.058 0.000 0.750 81 E HN 0.440 nan 8.360 nan 0.000 0.448 82 Q N 0.670 120.506 119.800 0.060 0.000 2.387 82 Q HA -0.046 4.294 4.340 0.000 0.000 0.211 82 Q C 0.627 176.640 176.000 0.023 0.000 0.952 82 Q CA 0.430 56.257 55.803 0.039 0.000 0.957 82 Q CB 0.213 28.964 28.738 0.023 0.000 1.002 82 Q HN 0.215 nan 8.270 nan 0.000 0.502 83 D N -1.024 119.382 120.400 0.010 0.000 2.380 83 D HA -0.007 4.634 4.640 0.000 0.000 0.212 83 D C -0.387 175.796 176.300 -0.196 0.000 1.021 83 D CA 0.142 54.081 54.000 -0.101 0.000 0.884 83 D CB 0.447 41.135 40.800 -0.188 0.000 1.001 83 D HN 0.129 nan 8.370 nan 0.000 0.506 84 Y N 1.605 121.872 120.300 -0.055 0.000 2.359 84 Y HA 0.256 4.805 4.550 -0.000 0.000 0.334 84 Y C 0.764 176.575 175.900 -0.149 0.000 1.058 84 Y CA -0.338 57.684 58.100 -0.130 0.000 1.244 84 Y CB 0.732 39.112 38.460 -0.134 0.000 1.187 84 Y HN -0.238 nan 8.280 nan 0.000 0.510 85 E N 1.597 121.708 120.200 -0.149 0.000 2.313 85 E HA 0.356 4.706 4.350 0.000 0.000 0.272 85 E C -1.163 175.342 176.600 -0.159 0.000 1.038 85 E CA -0.475 55.832 56.400 -0.154 0.000 0.863 85 E CB 0.876 30.421 29.700 -0.259 0.000 1.060 85 E HN 0.384 nan 8.360 nan 0.000 0.402 86 V N 5.759 125.620 119.914 -0.088 0.000 2.488 86 V HA 0.033 4.153 4.120 0.000 0.000 0.277 86 V C 0.762 176.800 176.094 -0.093 0.000 1.046 86 V CA 0.043 62.293 62.300 -0.084 0.000 0.986 86 V CB 1.055 32.849 31.823 -0.048 0.000 0.989 86 V HN 0.721 nan 8.190 nan 0.000 0.475 87 L N 5.514 126.671 121.223 -0.110 0.000 2.262 87 L HA 0.430 4.770 4.340 0.000 0.000 0.197 87 L C 0.573 177.420 176.870 -0.038 0.000 1.073 87 L CA 1.200 55.998 54.840 -0.070 0.000 0.800 87 L CB 0.298 42.303 42.059 -0.089 0.000 0.987 87 L HN 0.538 nan 8.230 nan 0.000 0.470 88 L N 0.470 121.653 121.223 -0.065 0.000 2.294 88 L HA 0.452 4.792 4.340 0.000 0.000 0.283 88 L C -0.383 176.422 176.870 -0.107 0.000 1.015 88 L CA -0.434 54.336 54.840 -0.117 0.000 0.831 88 L CB 1.183 43.103 42.059 -0.233 0.000 1.217 88 L HN -0.098 nan 8.230 nan 0.000 0.420 89 V N 5.016 124.885 119.914 -0.074 0.000 3.032 89 V HA 0.063 4.183 4.120 0.000 0.000 0.307 89 V C 0.677 176.749 176.094 -0.037 0.000 1.097 89 V CA 0.079 62.352 62.300 -0.045 0.000 1.191 89 V CB 0.940 32.751 31.823 -0.020 0.000 0.964 89 V HN 0.951 nan 8.190 nan 0.000 0.494 90 T N 5.868 120.414 114.554 -0.014 0.000 2.709 90 T HA 0.015 4.366 4.350 0.000 0.000 0.269 90 T C 0.071 174.848 174.700 0.128 0.000 1.008 90 T CA 0.548 62.672 62.100 0.039 0.000 1.194 90 T CB -0.274 68.572 68.868 -0.038 0.000 0.986 90 T HN 0.842 nan 8.240 nan 0.000 0.508 91 S N 2.712 118.539 115.700 0.212 0.000 2.503 91 S HA 0.500 4.970 4.470 0.000 0.000 0.301 91 S C 0.119 174.973 174.600 0.423 0.000 1.087 91 S CA -0.812 57.541 58.200 0.256 0.000 1.042 91 S CB 1.932 65.207 63.200 0.125 0.000 1.043 91 S HN 0.639 nan 8.310 nan 0.000 0.489 92 S N 0.659 116.505 115.700 0.243 0.000 2.565 92 S HA 0.551 5.021 4.470 0.000 0.000 0.274 92 S C -0.387 174.171 174.600 -0.070 0.000 1.309 92 S CA -0.396 57.849 58.200 0.076 0.000 1.043 92 S CB -0.005 63.185 63.200 -0.017 0.000 0.939 92 S HN 0.646 nan 8.310 nan 0.000 0.504 93 F N 2.120 121.996 119.950 -0.124 0.000 2.831 93 F HA 0.488 5.014 4.527 -0.001 0.000 0.334 93 F C 0.345 176.075 175.800 -0.116 0.000 1.071 93 F CA -0.247 57.711 58.000 -0.072 0.000 1.172 93 F CB 0.694 39.669 39.000 -0.040 0.000 1.054 93 F HN 0.370 nan 8.300 nan 0.000 0.572 94 M N 0.392 119.967 119.600 -0.042 0.000 2.365 94 M HA 0.276 4.756 4.480 0.000 0.000 0.288 94 M C -0.602 175.577 176.300 -0.202 0.000 1.152 94 M CA -0.533 54.710 55.300 -0.095 0.000 0.948 94 M CB 1.693 34.255 32.600 -0.065 0.000 1.729 94 M HN -0.011 nan 8.290 nan 0.000 0.487 95 S N 3.225 118.806 115.700 -0.197 0.000 2.645 95 S HA 0.569 5.040 4.470 0.000 0.000 0.266 95 S C -2.395 171.955 174.600 -0.417 0.000 1.258 95 S CA -0.964 57.062 58.200 -0.291 0.000 0.990 95 S CB 0.833 63.908 63.200 -0.209 0.000 0.967 95 S HN 0.534 nan 8.310 nan 0.000 0.556 96 P HA -0.061 nan 4.420 nan 0.000 0.215 96 P C 1.542 178.665 177.300 -0.294 0.000 1.157 96 P CA 1.555 64.175 63.100 -0.801 0.000 0.868 96 P CB -0.217 30.993 31.700 -0.817 0.000 0.788 97 S N -0.035 115.532 115.700 -0.222 0.000 2.356 97 S HA -0.196 4.274 4.470 0.000 0.000 0.223 97 S C 1.833 176.377 174.600 -0.093 0.000 1.032 97 S CA 1.377 59.504 58.200 -0.123 0.000 1.005 97 S CB -1.045 62.092 63.200 -0.104 0.000 0.867 97 S HN 0.337 nan 8.310 nan 0.000 0.449 98 E N 1.411 121.548 120.200 -0.105 0.000 2.051 98 E HA -0.086 4.264 4.350 0.000 0.000 0.192 98 E C 2.338 178.902 176.600 -0.059 0.000 0.991 98 E CA 1.326 57.681 56.400 -0.075 0.000 0.799 98 E CB -0.234 29.418 29.700 -0.079 0.000 0.748 98 E HN 0.360 nan 8.360 nan 0.000 0.449 99 S N 0.621 116.279 115.700 -0.070 0.000 2.370 99 S HA -0.157 4.313 4.470 0.000 0.000 0.226 99 S C 1.859 176.456 174.600 -0.005 0.000 1.033 99 S CA 1.017 59.203 58.200 -0.023 0.000 1.011 99 S CB -0.153 63.080 63.200 0.055 0.000 0.852 99 S HN 0.207 nan 8.310 nan 0.000 0.457 100 R N 0.977 121.470 120.500 -0.011 0.000 2.092 100 R HA -0.031 4.309 4.340 0.000 0.000 0.231 100 R C 2.536 178.830 176.300 -0.009 0.000 1.119 100 R CA 1.595 57.694 56.100 -0.000 0.000 0.970 100 R CB -0.261 30.036 30.300 -0.006 0.000 0.864 100 R HN 0.539 nan 8.270 nan 0.000 0.440 101 S N -1.582 114.107 115.700 -0.020 0.000 2.517 101 S HA 0.139 4.610 4.470 0.000 0.000 0.214 101 S C 1.301 175.892 174.600 -0.015 0.000 0.991 101 S CA 0.345 58.535 58.200 -0.017 0.000 0.906 101 S CB 1.031 64.217 63.200 -0.023 0.000 0.789 101 S HN 0.457 nan 8.310 nan 0.000 0.513 102 G N 1.154 109.944 108.800 -0.017 0.000 2.137 102 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 102 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 102 G C -0.033 174.858 174.900 -0.016 0.000 1.002 102 G CA 0.096 45.187 45.100 -0.015 0.000 0.702 102 G HN 0.674 nan 8.290 nan 0.000 0.515 103 S N 0.152 115.838 115.700 -0.022 0.000 2.545 103 S HA 0.488 4.958 4.470 0.000 0.000 0.275 103 S C 0.681 175.269 174.600 -0.020 0.000 1.299 103 S CA 0.100 58.287 58.200 -0.021 0.000 1.048 103 S CB 0.857 64.041 63.200 -0.027 0.000 0.938 103 S HN 0.701 nan 8.310 nan 0.000 0.496 104 N N 1.182 119.875 118.700 -0.012 0.000 2.696 104 N HA -0.115 4.625 4.740 0.000 0.000 0.256 104 N C -2.603 172.910 175.510 0.005 0.000 1.031 104 N CA 0.348 53.396 53.050 -0.004 0.000 0.730 104 N CB -0.879 37.601 38.487 -0.011 0.000 0.894 104 N HN 0.421 nan 8.380 nan 0.000 0.544 105 P HA 0.054 nan 4.420 nan 0.000 0.240 105 P C -0.089 177.223 177.300 0.020 0.000 1.190 105 P CA 0.849 63.953 63.100 0.006 0.000 0.781 105 P CB 0.348 32.045 31.700 -0.005 0.000 0.931 106 N N -0.874 117.845 118.700 0.032 0.000 2.203 106 N HA 0.088 4.828 4.740 0.000 0.000 0.207 106 N C 0.427 175.983 175.510 0.076 0.000 1.130 106 N CA -0.430 52.648 53.050 0.047 0.000 0.861 106 N CB 0.020 38.535 38.487 0.047 0.000 1.005 106 N HN -0.064 nan 8.380 nan 0.000 0.507 107 R N 1.987 122.541 120.500 0.091 0.000 2.485 107 R HA -0.004 4.336 4.340 0.000 0.000 0.304 107 R C -0.514 175.893 176.300 0.179 0.000 0.934 107 R CA 0.230 56.398 56.100 0.114 0.000 1.102 107 R CB 0.228 30.591 30.300 0.105 0.000 0.906 107 R HN -0.054 nan 8.270 nan 0.000 0.407 108 V N 5.600 125.589 119.914 0.125 0.000 2.435 108 V HA 0.540 4.660 4.120 0.000 0.000 0.290 108 V C -0.681 175.448 176.094 0.060 0.000 1.030 108 V CA -0.617 61.760 62.300 0.130 0.000 0.881 108 V CB 1.434 33.358 31.823 0.168 0.000 0.983 108 V HN 0.833 nan 8.190 nan 0.000 0.445 109 R N 6.050 126.594 120.500 0.074 0.000 2.575 109 R HA 0.538 4.878 4.340 0.000 0.000 0.293 109 R C -0.903 175.200 176.300 -0.328 0.000 0.983 109 R CA -0.730 55.229 56.100 -0.234 0.000 0.887 109 R CB 2.365 32.361 30.300 -0.507 0.000 1.184 109 R HN 0.796 nan 8.270 nan 0.000 0.445 110 M N 3.168 122.481 119.600 -0.478 0.000 2.300 110 M HA 0.460 4.940 4.480 0.000 0.000 0.348 110 M C -1.534 174.394 176.300 -0.620 0.000 1.151 110 M CA -0.459 54.651 55.300 -0.316 0.000 1.046 110 M CB 0.947 33.472 32.600 -0.126 0.000 1.647 110 M HN 0.524 nan 8.290 nan 0.000 0.451 111 F N 2.753 122.732 119.950 0.047 0.000 2.513 111 F HA 0.488 5.018 4.527 0.004 0.000 0.358 111 F C 0.684 176.502 175.800 0.029 0.000 1.118 111 F CA -0.714 57.306 58.000 0.034 0.000 1.037 111 F CB 1.218 40.248 39.000 0.050 0.000 1.276 111 F HN 0.625 nan 8.300 nan 0.000 0.446 112 G N 2.319 111.185 108.800 0.110 0.000 2.563 112 G HA2 0.331 4.291 3.960 0.000 0.000 0.283 112 G HA3 0.331 4.291 3.960 0.000 0.000 0.283 112 G C -1.854 173.034 174.900 -0.019 0.000 1.309 112 G CA -1.338 43.775 45.100 0.022 0.000 1.022 112 G HN 0.334 nan 8.290 nan 0.000 0.501 113 P HA -0.064 nan 4.420 nan 0.000 0.219 113 P C 1.247 178.526 177.300 -0.036 0.000 1.146 113 P CA 1.460 64.461 63.100 -0.165 0.000 0.808 113 P CB 0.118 31.644 31.700 -0.290 0.000 0.779 114 D N -0.346 120.047 120.400 -0.012 0.000 2.277 114 D HA -0.102 4.538 4.640 0.000 0.000 0.208 114 D C 1.245 177.572 176.300 0.046 0.000 0.962 114 D CA 0.863 54.874 54.000 0.019 0.000 0.865 114 D CB -0.388 40.422 40.800 0.016 0.000 0.939 114 D HN 0.220 nan 8.370 nan 0.000 0.510 115 K N 0.056 120.502 120.400 0.077 0.000 2.367 115 K HA 0.236 4.556 4.320 0.000 0.000 0.194 115 K C 0.784 177.449 176.600 0.109 0.000 1.027 115 K CA -0.089 56.275 56.287 0.128 0.000 1.075 115 K CB 0.958 33.601 32.500 0.239 0.000 0.845 115 K HN 0.159 nan 8.250 nan 0.000 0.529 116 L N 1.654 122.926 121.223 0.081 0.000 2.399 116 L HA 0.234 4.574 4.340 0.000 0.000 0.265 116 L C 0.453 177.350 176.870 0.045 0.000 1.089 116 L CA -1.108 53.765 54.840 0.055 0.000 0.802 116 L CB 1.082 43.182 42.059 0.068 0.000 1.180 116 L HN -0.166 nan 8.230 nan 0.000 0.454 117 V N 0.205 120.140 119.914 0.035 0.000 2.508 117 V HA 0.178 4.298 4.120 0.000 0.000 0.281 117 V C 1.037 177.167 176.094 0.060 0.000 1.041 117 V CA -0.092 62.231 62.300 0.039 0.000 1.016 117 V CB 0.754 32.594 31.823 0.027 0.000 0.984 117 V HN 0.763 nan 8.190 nan 0.000 0.478 118 R N 3.466 124.001 120.500 0.059 0.000 2.240 118 R HA 0.207 4.547 4.340 0.000 0.000 0.203 118 R C 2.243 178.595 176.300 0.086 0.000 1.011 118 R CA 1.159 57.301 56.100 0.070 0.000 1.007 118 R CB -0.142 30.190 30.300 0.054 0.000 0.911 118 R HN 0.972 nan 8.270 nan 0.000 0.468 119 A N 0.858 123.729 122.820 0.085 0.000 1.855 119 A HA -0.107 4.214 4.320 0.000 0.000 0.215 119 A C 2.267 179.951 177.584 0.167 0.000 1.191 119 A CA 1.719 53.817 52.037 0.101 0.000 0.613 119 A CB -0.640 18.410 19.000 0.084 0.000 0.829 119 A HN 0.373 nan 8.150 nan 0.000 0.442 120 A N -0.364 122.568 122.820 0.187 0.000 1.929 120 A HA 0.274 4.595 4.320 0.000 0.000 0.216 120 A C 2.400 180.218 177.584 0.390 0.000 1.176 120 A CA 1.733 53.958 52.037 0.314 0.000 0.628 120 A CB -0.887 18.179 19.000 0.110 0.000 0.816 120 A HN 1.075 nan 8.150 nan 0.000 0.444 121 A N -0.703 122.255 122.820 0.229 0.000 2.172 121 A HA -0.026 4.294 4.320 0.000 0.000 0.216 121 A C 1.815 179.519 177.584 0.199 0.000 1.154 121 A CA 1.786 53.952 52.037 0.215 0.000 0.701 121 A CB -0.323 18.755 19.000 0.130 0.000 0.789 121 A HN 0.499 nan 8.150 nan 0.000 0.465 122 E N 0.284 120.585 120.200 0.168 0.000 2.158 122 E HA 0.001 4.351 4.350 0.000 0.000 0.191 122 E C 0.637 177.270 176.600 0.054 0.000 0.982 122 E CA 0.855 57.315 56.400 0.100 0.000 0.823 122 E CB 0.024 29.767 29.700 0.071 0.000 0.766 122 E HN 0.654 nan 8.360 nan 0.000 0.468 123 K N -0.134 120.295 120.400 0.047 0.000 2.148 123 K HA 0.419 4.739 4.320 0.000 0.000 0.239 123 K C -0.165 176.204 176.600 -0.385 0.000 1.018 123 K CA -0.637 55.509 56.287 -0.235 0.000 0.923 123 K CB 0.925 33.129 32.500 -0.494 0.000 1.117 123 K HN -0.128 nan 8.250 nan 0.000 0.477 124 R N 0.343 120.465 120.500 -0.630 0.000 2.532 124 R HA 0.398 4.738 4.340 0.000 0.000 0.295 124 R C -1.003 174.824 176.300 -0.789 0.000 0.968 124 R CA -0.609 55.205 56.100 -0.476 0.000 0.916 124 R CB 0.917 31.073 30.300 -0.239 0.000 1.124 124 R HN 0.537 nan 8.270 nan 0.000 0.463 125 W N 0.301 121.589 121.300 -0.020 0.000 3.047 125 W HA 0.250 4.909 4.660 -0.002 0.000 0.341 125 W C 0.132 176.622 176.519 -0.049 0.000 1.225 125 W CA -0.579 56.742 57.345 -0.039 0.000 1.150 125 W CB 0.951 30.386 29.460 -0.043 0.000 1.470 125 W HN 0.623 nan 8.180 nan 0.000 0.578 126 D N -1.026 119.496 120.400 0.203 0.000 2.516 126 D HA 0.163 4.803 4.640 0.000 0.000 0.241 126 D C 0.196 176.521 176.300 0.041 0.000 1.246 126 D CA -0.110 53.939 54.000 0.081 0.000 0.808 126 D CB 0.310 41.139 40.800 0.049 0.000 1.147 126 D HN 0.052 nan 8.370 nan 0.000 0.527 127 R N 0.294 120.836 120.500 0.070 0.000 2.750 127 R HA 0.727 5.067 4.340 0.000 0.000 0.281 127 R C -1.224 175.065 176.300 -0.018 0.000 0.972 127 R CA -0.881 55.240 56.100 0.034 0.000 0.912 127 R CB 2.851 33.219 30.300 0.114 0.000 1.187 127 R HN -0.105 nan 8.270 nan 0.000 0.464 128 V N 2.370 122.225 119.914 -0.098 0.000 2.567 128 V HA 0.307 4.427 4.120 0.000 0.000 0.298 128 V C -0.468 175.508 176.094 -0.196 0.000 1.047 128 V CA -0.850 61.322 62.300 -0.213 0.000 0.880 128 V CB 2.296 33.827 31.823 -0.487 0.000 1.009 128 V HN 0.571 nan 8.190 nan 0.000 0.429 129 K N 5.363 125.622 120.400 -0.235 0.000 2.213 129 K HA 0.716 5.036 4.320 0.000 0.000 0.270 129 K C -1.180 175.314 176.600 -0.176 0.000 1.002 129 K CA -0.521 55.567 56.287 -0.332 0.000 0.868 129 K CB 1.132 33.218 32.500 -0.690 0.000 1.093 129 K HN 0.641 nan 8.250 nan 0.000 0.454 130 I N 4.652 125.156 120.570 -0.111 0.000 2.362 130 I HA 0.252 4.423 4.170 0.000 0.000 0.289 130 I C -0.783 175.363 176.117 0.049 0.000 0.994 130 I CA -1.159 60.142 61.300 0.003 0.000 1.158 130 I CB 1.888 39.938 38.000 0.084 0.000 1.315 130 I HN 0.220 nan 8.210 nan 0.000 0.451 131 V N 5.484 125.425 119.914 0.044 0.000 2.417 131 V HA 0.378 4.499 4.120 0.000 0.000 0.291 131 V C -0.309 175.850 176.094 0.108 0.000 1.024 131 V CA -0.474 61.871 62.300 0.077 0.000 0.861 131 V CB 1.500 33.331 31.823 0.015 0.000 0.985 131 V HN 0.815 nan 8.190 nan 0.000 0.436 132 C N 3.445 122.844 119.300 0.166 0.000 2.417 132 C HA 0.807 5.267 4.460 0.000 0.000 0.324 132 C C 0.501 175.651 174.990 0.266 0.000 1.240 132 C CA -0.481 58.650 59.018 0.188 0.000 1.632 132 C CB 1.267 29.115 27.740 0.181 0.000 2.241 132 C HN 0.872 nan 8.230 nan 0.000 0.499 133 S N 1.356 117.132 115.700 0.127 0.000 2.542 133 S HA 0.684 5.154 4.470 0.000 0.000 0.293 133 S C -0.903 173.452 174.600 -0.408 0.000 1.089 133 S CA -0.390 57.790 58.200 -0.034 0.000 0.961 133 S CB 1.718 64.953 63.200 0.059 0.000 1.062 133 S HN 0.728 nan 8.310 nan 0.000 0.483 134 Q N 1.831 121.214 119.800 -0.694 0.000 3.412 134 Q HA 0.406 4.747 4.340 0.000 0.000 0.219 134 Q C -2.660 173.066 176.000 -0.456 0.000 0.913 134 Q CA -1.580 53.790 55.803 -0.722 0.000 0.722 134 Q CB 1.123 29.071 28.738 -1.316 0.000 1.385 134 Q HN 0.253 nan 8.270 nan 0.000 0.461 135 P HA 0.074 nan 4.420 nan 0.000 0.245 135 P C -0.057 176.989 177.300 -0.423 0.000 1.203 135 P CA 0.537 63.364 63.100 -0.456 0.000 0.792 135 P CB 0.213 31.566 31.700 -0.578 0.000 0.997 136 Y N -1.009 119.251 120.300 -0.066 0.000 2.500 136 Y HA 0.324 4.873 4.550 -0.000 0.000 0.270 136 Y C 1.003 176.866 175.900 -0.061 0.000 1.134 136 Y CA -0.022 58.046 58.100 -0.053 0.000 1.293 136 Y CB 0.167 38.591 38.460 -0.060 0.000 1.063 136 Y HN -0.122 nan 8.280 nan 0.000 0.534 137 S N -0.265 115.444 115.700 0.016 0.000 2.603 137 S HA 0.414 4.885 4.470 0.000 0.000 0.274 137 S C -0.433 174.153 174.600 -0.023 0.000 1.168 137 S CA -0.818 57.383 58.200 0.003 0.000 0.963 137 S CB 1.036 64.240 63.200 0.006 0.000 1.078 137 S HN 0.228 nan 8.310 nan 0.000 0.477 138 K N 2.277 122.677 120.400 0.001 0.000 2.399 138 K HA 0.235 4.555 4.320 0.000 0.000 0.204 138 K C 0.135 176.752 176.600 0.029 0.000 1.023 138 K CA -0.181 56.116 56.287 0.017 0.000 1.127 138 K CB 0.350 32.857 32.500 0.013 0.000 0.856 138 K HN 0.501 nan 8.250 nan 0.000 0.514 139 D N 0.475 120.889 120.400 0.023 0.000 2.234 139 D HA -0.013 4.627 4.640 0.000 0.000 0.205 139 D C 0.123 176.440 176.300 0.029 0.000 0.962 139 D CA 0.837 54.850 54.000 0.022 0.000 0.855 139 D CB 0.391 41.200 40.800 0.015 0.000 0.951 139 D HN -0.056 nan 8.370 nan 0.000 0.500 140 S N -0.069 115.658 115.700 0.045 0.000 2.564 140 S HA 0.488 4.958 4.470 0.000 0.000 0.274 140 S C -2.685 171.969 174.600 0.090 0.000 1.124 140 S CA -1.214 57.014 58.200 0.048 0.000 0.869 140 S CB 2.631 65.850 63.200 0.033 0.000 1.105 140 S HN -0.183 nan 8.310 nan 0.000 0.472 141 P HA 0.446 nan 4.420 nan 0.000 0.269 141 P C -0.961 176.342 177.300 0.006 0.000 1.215 141 P CA -0.188 62.897 63.100 -0.026 0.000 0.780 141 P CB 0.137 31.786 31.700 -0.085 0.000 0.898 142 F N -0.880 118.952 119.950 -0.197 0.000 2.664 142 F HA 0.905 5.431 4.527 -0.001 0.000 0.317 142 F C 0.132 175.703 175.800 -0.382 0.000 1.108 142 F CA -0.544 57.315 58.000 -0.236 0.000 0.957 142 F CB 1.202 40.092 39.000 -0.183 0.000 1.365 142 F HN 0.590 nan 8.300 nan 0.000 0.475 143 G N 0.557 109.185 108.800 -0.286 0.000 2.539 143 G HA2 0.419 4.379 3.960 0.000 0.000 0.138 143 G HA3 0.419 4.379 3.960 0.000 0.000 0.138 143 G C -2.292 172.434 174.900 -0.290 0.000 1.148 143 G CA -0.801 43.938 45.100 -0.603 0.000 1.057 143 G HN 0.798 nan 8.290 nan 0.000 0.511 144 L N 0.317 121.408 121.223 -0.220 0.000 2.341 144 L HA 0.600 4.940 4.340 0.000 0.000 0.267 144 L C 1.364 178.236 176.870 0.003 0.000 1.009 144 L CA -0.603 54.193 54.840 -0.074 0.000 0.819 144 L CB 2.144 44.229 42.059 0.043 0.000 1.323 144 L HN 0.609 nan 8.230 nan 0.000 0.425 145 S N 0.979 116.676 115.700 -0.005 0.000 2.387 145 S HA 0.211 4.681 4.470 0.000 0.000 0.221 145 S C -0.077 174.695 174.600 0.287 0.000 1.041 145 S CA 0.437 58.720 58.200 0.138 0.000 0.959 145 S CB 0.264 63.578 63.200 0.190 0.000 0.843 145 S HN 0.465 nan 8.310 nan 0.000 0.488 146 F N -1.330 118.667 119.950 0.079 0.000 2.779 146 F HA 0.794 5.322 4.527 0.001 0.000 0.316 146 F C -1.294 174.528 175.800 0.037 0.000 1.164 146 F CA -1.213 56.828 58.000 0.068 0.000 0.924 146 F CB 1.570 40.607 39.000 0.063 0.000 1.348 146 F HN -0.185 nan 8.300 nan 0.000 0.467 147 V N 1.501 121.530 119.914 0.192 0.000 2.817 147 V HA 0.609 4.729 4.120 0.000 0.000 0.303 147 V C -1.525 174.562 176.094 -0.013 0.000 1.151 147 V CA -0.549 61.721 62.300 -0.050 0.000 0.929 147 V CB 2.283 34.044 31.823 -0.104 0.000 1.030 147 V HN 0.914 nan 8.190 nan 0.000 0.427 148 R N 5.127 125.521 120.500 -0.176 0.000 2.439 148 R HA 0.597 4.937 4.340 0.000 0.000 0.310 148 R C -1.673 174.268 176.300 -0.599 0.000 0.955 148 R CA -0.373 55.588 56.100 -0.232 0.000 0.853 148 R CB 1.970 32.261 30.300 -0.016 0.000 1.171 148 R HN 0.596 nan 8.270 nan 0.000 0.449 149 F N 2.246 122.094 119.950 -0.171 0.000 2.425 149 F HA 0.441 4.969 4.527 0.002 0.000 0.331 149 F C 0.780 176.382 175.800 -0.330 0.000 1.085 149 F CA -0.488 57.435 58.000 -0.128 0.000 1.028 149 F CB 1.278 40.272 39.000 -0.010 0.000 1.177 149 F HN 0.237 nan 8.300 nan 0.000 0.487 150 H N -0.089 119.159 119.070 0.297 0.000 2.717 150 H HA 0.393 4.953 4.556 0.007 0.000 0.366 150 H C -0.686 174.783 175.328 0.234 0.000 1.132 150 H CA -0.882 55.299 56.048 0.221 0.000 1.180 150 H CB 2.087 31.963 29.762 0.189 0.000 1.678 150 H HN 0.633 nan 8.280 nan 0.000 0.537 151 S N 2.222 118.087 115.700 0.274 0.000 2.669 151 S HA 0.402 4.873 4.470 0.000 0.000 0.270 151 S C -2.666 172.015 174.600 0.135 0.000 1.225 151 S CA -1.545 56.778 58.200 0.204 0.000 0.991 151 S CB 1.254 64.532 63.200 0.131 0.000 0.987 151 S HN 0.299 nan 8.310 nan 0.000 0.552 152 P HA 0.315 nan 4.420 nan 0.000 0.268 152 P C -2.250 174.971 177.300 -0.131 0.000 1.205 152 P CA -0.739 62.300 63.100 -0.102 0.000 0.771 152 P CB -0.507 31.224 31.700 0.050 0.000 0.858 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 153 P CB 0.000 31.598 31.700 -0.169 0.000 0.726