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 3gyk_1_C DATA FIRST_RESID 0 DATA SEQUENCE ANRDSLFNDP NAPVLGNPEG DVTVVEFFDY NCPYCRRAXA EVQGLVDADP DATA SEQUENCE NVRLVYREWP ILGEGSDFAA RAALAARQQG KYEAFHWALX GXSGKANETG DATA SEQUENCE VLRIAREVGL DTEQLQRDXE APEVTAHIAQ SXALAQKLGF NGTPSFVVED DATA SEQUENCE ALVPGFVEQS QLQDAVDRAR KAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.507 177.584 -0.129 0.000 1.274 0 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 0 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 1 N N 1.613 120.250 118.700 -0.105 0.000 2.292 1 N HA -0.030 4.711 4.740 0.001 0.000 0.242 1 N C 0.507 175.938 175.510 -0.130 0.000 1.243 1 N CA 0.739 53.736 53.050 -0.087 0.000 0.851 1 N CB 0.485 38.934 38.487 -0.062 0.000 1.093 1 N HN 0.651 nan 8.380 nan 0.000 0.450 2 R N 0.429 120.889 120.500 -0.067 0.000 2.096 2 R HA -0.128 4.212 4.340 0.001 0.000 0.235 2 R C 1.146 177.409 176.300 -0.061 0.000 1.127 2 R CA 1.313 57.390 56.100 -0.038 0.000 0.968 2 R CB -0.181 30.222 30.300 0.173 0.000 0.861 2 R HN 0.651 nan 8.270 nan 0.000 0.440 3 D N 0.293 120.677 120.400 -0.027 0.000 2.117 3 D HA -0.129 4.512 4.640 0.001 0.000 0.197 3 D C 2.004 178.260 176.300 -0.073 0.000 0.987 3 D CA 1.856 55.845 54.000 -0.018 0.000 0.829 3 D CB 0.004 40.795 40.800 -0.015 0.000 0.961 3 D HN 0.213 nan 8.370 nan 0.000 0.460 4 S N -0.298 115.329 115.700 -0.122 0.000 2.402 4 S HA -0.073 4.397 4.470 0.001 0.000 0.229 4 S C 2.309 176.781 174.600 -0.214 0.000 1.021 4 S CA 0.539 58.652 58.200 -0.146 0.000 0.974 4 S CB -0.432 62.682 63.200 -0.143 0.000 0.800 4 S HN 0.248 nan 8.310 nan 0.000 0.484 5 L N -1.302 119.700 121.223 -0.369 0.000 2.168 5 L HA 0.234 4.574 4.340 0.001 0.000 0.203 5 L C 1.706 178.314 176.870 -0.437 0.000 1.078 5 L CA 0.971 55.469 54.840 -0.570 0.000 0.780 5 L CB -0.135 41.248 42.059 -1.127 0.000 0.939 5 L HN 0.299 nan 8.230 nan 0.000 0.451 6 F N -1.738 118.212 119.950 0.001 0.000 2.727 6 F HA 0.178 4.705 4.527 0.001 0.000 0.302 6 F C 1.147 176.944 175.800 -0.005 0.000 1.107 6 F CA -0.161 57.843 58.000 0.006 0.000 1.277 6 F CB -0.009 39.000 39.000 0.015 0.000 1.079 6 F HN -0.002 nan 8.300 nan 0.000 0.594 7 N N 0.138 118.902 118.700 0.107 0.000 2.433 7 N HA 0.014 4.754 4.740 0.001 0.000 0.270 7 N C -0.749 174.771 175.510 0.016 0.000 1.354 7 N CA 0.106 53.195 53.050 0.065 0.000 0.889 7 N CB 0.428 38.953 38.487 0.064 0.000 1.285 7 N HN 0.025 nan 8.380 nan 0.000 0.503 8 D N 2.023 122.421 120.400 -0.003 0.000 2.336 8 D HA 0.154 4.794 4.640 0.001 0.000 0.249 8 D C -1.236 175.059 176.300 -0.008 0.000 1.213 8 D CA -1.763 52.222 54.000 -0.024 0.000 0.870 8 D CB 1.694 42.458 40.800 -0.061 0.000 1.076 8 D HN 0.060 nan 8.370 nan 0.000 0.483 9 P HA -0.095 nan 4.420 nan 0.000 0.222 9 P C 0.689 177.990 177.300 0.001 0.000 1.147 9 P CA 0.536 63.635 63.100 -0.002 0.000 0.790 9 P CB 0.372 32.071 31.700 -0.002 0.000 0.780 10 N N -0.170 118.538 118.700 0.014 0.000 2.314 10 N HA 0.167 4.907 4.740 0.001 0.000 0.200 10 N C -0.441 175.151 175.510 0.137 0.000 1.135 10 N CA -0.207 52.874 53.050 0.051 0.000 0.835 10 N CB -0.193 38.329 38.487 0.058 0.000 0.989 10 N HN -0.026 nan 8.380 nan 0.000 0.478 11 A N 0.568 123.432 122.820 0.074 0.000 2.318 11 A HA 0.635 4.955 4.320 0.001 0.000 0.317 11 A C -2.555 175.022 177.584 -0.012 0.000 1.159 11 A CA -1.477 50.627 52.037 0.112 0.000 0.799 11 A CB 0.829 19.867 19.000 0.063 0.000 1.194 11 A HN 0.096 nan 8.150 nan 0.000 0.479 12 P HA 0.210 nan 4.420 nan 0.000 0.265 12 P C -0.698 176.523 177.300 -0.132 0.000 1.193 12 P CA 0.181 63.142 63.100 -0.231 0.000 0.765 12 P CB 0.673 32.066 31.700 -0.511 0.000 0.823 13 V N 4.894 124.736 119.914 -0.120 0.000 2.417 13 V HA 0.366 4.487 4.120 0.001 0.000 0.291 13 V C 0.302 176.320 176.094 -0.126 0.000 1.024 13 V CA -0.230 62.012 62.300 -0.097 0.000 0.861 13 V CB 1.150 32.947 31.823 -0.043 0.000 0.985 13 V HN 0.364 nan 8.190 nan 0.000 0.436 14 L N 3.035 124.151 121.223 -0.178 0.000 2.171 14 L HA 1.018 5.358 4.340 0.001 0.000 0.253 14 L C 1.079 177.897 176.870 -0.086 0.000 1.054 14 L CA 0.550 55.296 54.840 -0.156 0.000 0.927 14 L CB 0.959 42.844 42.059 -0.290 0.000 1.513 14 L HN 0.841 nan 8.230 nan 0.000 0.471 15 G N 0.512 109.281 108.800 -0.051 0.000 2.566 15 G HA2 -0.324 3.636 3.960 0.001 0.000 0.280 15 G HA3 -0.324 3.636 3.960 0.001 0.000 0.280 15 G C -0.147 174.742 174.900 -0.018 0.000 1.225 15 G CA 0.298 45.388 45.100 -0.017 0.000 0.966 15 G HN 0.788 nan 8.290 nan 0.000 0.560 16 N N 2.220 120.913 118.700 -0.013 0.000 2.420 16 N HA 0.483 5.223 4.740 0.001 0.000 0.249 16 N C -1.174 174.327 175.510 -0.016 0.000 1.033 16 N CA -1.990 51.051 53.050 -0.013 0.000 0.944 16 N CB 1.496 39.976 38.487 -0.012 0.000 1.113 16 N HN 0.083 nan 8.380 nan 0.000 0.502 17 P HA -0.022 nan 4.420 nan 0.000 0.225 17 P C 0.009 177.302 177.300 -0.012 0.000 1.148 17 P CA 1.031 64.123 63.100 -0.014 0.000 0.779 17 P CB 0.416 32.108 31.700 -0.013 0.000 0.780 18 E N -0.720 119.472 120.200 -0.013 0.000 2.501 18 E HA 0.207 4.557 4.350 0.001 0.000 0.200 18 E C 1.144 177.732 176.600 -0.019 0.000 1.016 18 E CA -0.098 56.294 56.400 -0.014 0.000 0.921 18 E CB -0.144 29.549 29.700 -0.011 0.000 1.034 18 E HN 0.105 nan 8.360 nan 0.000 0.468 19 G N 2.286 111.073 108.800 -0.022 0.000 2.554 19 G HA2 0.022 3.983 3.960 0.001 0.000 0.238 19 G HA3 0.022 3.983 3.960 0.001 0.000 0.238 19 G C 0.617 175.492 174.900 -0.042 0.000 1.259 19 G CA -0.155 44.928 45.100 -0.028 0.000 0.843 19 G HN 0.051 nan 8.290 nan 0.000 0.582 20 D N -0.854 119.519 120.400 -0.044 0.000 2.348 20 D HA -0.046 4.594 4.640 0.001 0.000 0.211 20 D C 0.544 176.791 176.300 -0.087 0.000 0.998 20 D CA 0.146 54.111 54.000 -0.057 0.000 0.873 20 D CB 0.251 41.025 40.800 -0.042 0.000 0.925 20 D HN 0.101 nan 8.370 nan 0.000 0.524 21 V N 0.666 120.527 119.914 -0.088 0.000 2.531 21 V HA 0.313 4.433 4.120 0.001 0.000 0.301 21 V C -0.282 175.738 176.094 -0.124 0.000 1.034 21 V CA -0.715 61.513 62.300 -0.120 0.000 0.865 21 V CB 2.023 33.801 31.823 -0.074 0.000 0.995 21 V HN -0.037 nan 8.190 nan 0.000 0.424 22 T N 4.406 118.822 114.554 -0.229 0.000 2.767 22 T HA 0.525 4.876 4.350 0.001 0.000 0.284 22 T C -0.273 174.423 174.700 -0.007 0.000 0.973 22 T CA -0.288 61.722 62.100 -0.150 0.000 0.996 22 T CB 1.441 70.141 68.868 -0.279 0.000 0.927 22 T HN 0.345 nan 8.240 nan 0.000 0.456 23 V N 4.642 124.625 119.914 0.116 0.000 2.370 23 V HA 0.344 4.465 4.120 0.001 0.000 0.283 23 V C 0.066 176.356 176.094 0.325 0.000 1.023 23 V CA -0.732 61.709 62.300 0.235 0.000 0.857 23 V CB 1.512 33.468 31.823 0.222 0.000 0.985 23 V HN 0.689 nan 8.190 nan 0.000 0.443 24 V N 4.738 124.892 119.914 0.399 0.000 2.439 24 V HA 0.428 4.548 4.120 0.001 0.000 0.282 24 V C 0.099 176.401 176.094 0.347 0.000 1.039 24 V CA -0.454 62.056 62.300 0.349 0.000 0.913 24 V CB 1.539 33.554 31.823 0.321 0.000 0.983 24 V HN 0.943 nan 8.190 nan 0.000 0.460 25 E N 3.648 124.002 120.200 0.257 0.000 2.187 25 E HA 0.514 4.865 4.350 0.001 0.000 0.268 25 E C -1.689 174.896 176.600 -0.025 0.000 0.896 25 E CA -0.613 55.816 56.400 0.048 0.000 0.766 25 E CB 1.384 31.139 29.700 0.091 0.000 1.142 25 E HN 0.544 nan 8.360 nan 0.000 0.408 26 F N 5.108 124.938 119.950 -0.199 0.000 2.420 26 F HA 0.476 5.003 4.527 0.000 0.000 0.342 26 F C -0.197 175.524 175.800 -0.132 0.000 1.113 26 F CA -0.646 57.249 58.000 -0.174 0.000 1.059 26 F CB 0.783 39.763 39.000 -0.033 0.000 1.128 26 F HN 0.365 nan 8.300 nan 0.000 0.475 27 F N 0.132 120.112 119.950 0.050 0.000 2.711 27 F HA 0.602 5.129 4.527 0.001 0.000 0.313 27 F C -1.848 173.858 175.800 -0.157 0.000 1.141 27 F CA -1.331 56.605 58.000 -0.106 0.000 0.941 27 F CB 1.352 40.194 39.000 -0.264 0.000 1.349 27 F HN 0.270 nan 8.300 nan 0.000 0.464 28 D N 0.181 120.606 120.400 0.041 0.000 2.879 28 D HA 0.243 4.884 4.640 0.001 0.000 0.236 28 D C -0.573 175.677 176.300 -0.082 0.000 1.171 28 D CA -0.409 53.552 54.000 -0.065 0.000 0.868 28 D CB 1.645 42.387 40.800 -0.097 0.000 1.598 28 D HN 0.624 nan 8.370 nan 0.000 0.497 29 Y N 1.702 122.050 120.300 0.080 0.000 2.616 29 Y HA 0.046 4.596 4.550 0.000 0.000 0.296 29 Y C 1.751 177.618 175.900 -0.056 0.000 1.154 29 Y CA 0.492 58.577 58.100 -0.024 0.000 1.325 29 Y CB 0.082 38.503 38.460 -0.066 0.000 1.007 29 Y HN 0.325 nan 8.280 nan 0.000 0.542 30 N N -1.279 117.464 118.700 0.072 0.000 2.230 30 N HA 0.027 4.768 4.740 0.001 0.000 0.202 30 N C -0.344 175.154 175.510 -0.021 0.000 1.119 30 N CA 0.106 53.165 53.050 0.015 0.000 0.851 30 N CB 0.196 38.689 38.487 0.010 0.000 0.990 30 N HN 0.116 nan 8.380 nan 0.000 0.497 31 C N 3.990 123.278 119.300 -0.021 0.000 2.464 31 C HA 0.267 4.727 4.460 0.001 0.000 0.370 31 C C -0.647 174.321 174.990 -0.037 0.000 1.267 31 C CA -1.715 57.293 59.018 -0.017 0.000 1.781 31 C CB 0.455 28.199 27.740 0.007 0.000 2.431 31 C HN 0.258 nan 8.230 nan 0.000 0.556 32 P HA -0.148 nan 4.420 nan 0.000 0.216 32 P C 0.814 177.959 177.300 -0.259 0.000 1.150 32 P CA 1.779 64.755 63.100 -0.205 0.000 0.837 32 P CB -0.056 31.465 31.700 -0.298 0.000 0.786 33 Y N -0.570 119.708 120.300 -0.035 0.000 2.439 33 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 33 Y C 2.814 178.799 175.900 0.142 0.000 1.130 33 Y CA 0.532 58.642 58.100 0.016 0.000 1.254 33 Y CB -1.378 37.115 38.460 0.055 0.000 1.000 33 Y HN 0.036 nan 8.280 nan 0.000 0.554 34 C N -0.418 118.993 119.300 0.184 0.000 2.446 34 C HA -0.142 4.318 4.460 0.001 0.000 0.277 34 C C 2.689 177.689 174.990 0.017 0.000 1.275 34 C CA 0.781 59.864 59.018 0.108 0.000 1.727 34 C CB -0.898 26.857 27.740 0.024 0.000 2.010 34 C HN 0.491 nan 8.230 nan 0.000 0.486 35 R N 0.617 121.088 120.500 -0.049 0.000 2.091 35 R HA -0.106 4.235 4.340 0.001 0.000 0.238 35 R C 2.411 178.664 176.300 -0.077 0.000 1.136 35 R CA 1.267 57.295 56.100 -0.119 0.000 0.959 35 R CB -0.301 29.915 30.300 -0.140 0.000 0.856 35 R HN 0.607 nan 8.270 nan 0.000 0.437 36 R N 0.552 121.046 120.500 -0.009 0.000 2.092 36 R HA 0.033 4.374 4.340 0.001 0.000 0.231 36 R C 1.287 177.795 176.300 0.347 0.000 1.119 36 R CA 0.781 56.929 56.100 0.080 0.000 0.970 36 R CB -0.284 29.968 30.300 -0.080 0.000 0.864 36 R HN 0.126 nan 8.270 nan 0.000 0.440 40 E N 0.620 120.898 120.200 0.131 0.000 2.072 40 E HA -0.050 4.301 4.350 0.001 0.000 0.190 40 E C 2.036 178.668 176.600 0.052 0.000 0.982 40 E CA 1.638 58.070 56.400 0.054 0.000 0.803 40 E CB -0.312 29.345 29.700 -0.071 0.000 0.755 40 E HN 0.408 nan 8.360 nan 0.000 0.453 41 V N 1.306 121.289 119.914 0.116 0.000 2.379 41 V HA -0.224 3.896 4.120 0.001 0.000 0.245 41 V C 2.526 178.727 176.094 0.178 0.000 1.044 41 V CA 1.651 64.048 62.300 0.162 0.000 1.036 41 V CB -0.440 31.550 31.823 0.278 0.000 0.664 41 V HN 0.175 nan 8.190 nan 0.000 0.453 42 Q N 0.954 120.894 119.800 0.234 0.000 2.124 42 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 42 Q C 2.145 178.228 176.000 0.139 0.000 0.977 42 Q CA 2.158 58.099 55.803 0.230 0.000 0.850 42 Q CB -0.930 28.038 28.738 0.383 0.000 0.901 42 Q HN 0.570 nan 8.270 nan 0.000 0.429 43 G N 0.377 109.250 108.800 0.122 0.000 2.418 43 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 43 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 43 G C 1.341 176.270 174.900 0.049 0.000 1.158 43 G CA 0.848 45.993 45.100 0.076 0.000 0.771 43 G HN 0.418 nan 8.290 nan 0.000 0.545 44 L N 0.830 122.078 121.223 0.042 0.000 2.012 44 L HA -0.053 4.288 4.340 0.001 0.000 0.210 44 L C 2.917 179.805 176.870 0.030 0.000 1.073 44 L CA 1.542 56.395 54.840 0.022 0.000 0.748 44 L CB -0.501 41.563 42.059 0.009 0.000 0.891 44 L HN 0.083 nan 8.230 nan 0.000 0.431 45 V N -0.165 119.779 119.914 0.049 0.000 2.343 45 V HA -0.287 3.833 4.120 0.001 0.000 0.247 45 V C 2.180 178.289 176.094 0.025 0.000 1.051 45 V CA 1.985 64.308 62.300 0.040 0.000 1.036 45 V CB -0.848 31.007 31.823 0.053 0.000 0.654 45 V HN 0.454 nan 8.190 nan 0.000 0.451 46 D N 0.181 120.599 120.400 0.031 0.000 2.218 46 D HA -0.069 4.572 4.640 0.001 0.000 0.204 46 D C 1.990 178.299 176.300 0.014 0.000 0.976 46 D CA 1.486 55.497 54.000 0.019 0.000 0.853 46 D CB -0.091 40.723 40.800 0.024 0.000 0.939 46 D HN 0.488 nan 8.370 nan 0.000 0.481 47 A N -0.536 122.293 122.820 0.015 0.000 2.014 47 A HA 0.011 4.331 4.320 0.001 0.000 0.210 47 A C 0.807 178.393 177.584 0.004 0.000 1.188 47 A CA 0.261 52.303 52.037 0.009 0.000 0.731 47 A CB 0.531 19.536 19.000 0.009 0.000 0.858 47 A HN -0.021 nan 8.150 nan 0.000 0.464 48 D N -0.581 119.822 120.400 0.005 0.000 2.440 48 D HA 0.360 5.000 4.640 0.001 0.000 0.252 48 D C -2.505 173.796 176.300 0.000 0.000 1.180 48 D CA -1.689 52.311 54.000 0.000 0.000 0.894 48 D CB 1.644 42.443 40.800 -0.002 0.000 1.111 48 D HN -0.020 nan 8.370 nan 0.000 0.544 49 P HA 0.112 nan 4.420 nan 0.000 0.245 49 P C 0.499 177.795 177.300 -0.006 0.000 1.212 49 P CA 0.295 63.393 63.100 -0.003 0.000 0.774 49 P CB 0.395 32.092 31.700 -0.005 0.000 0.999 50 N N -0.965 117.730 118.700 -0.008 0.000 2.203 50 N HA 0.075 4.815 4.740 0.001 0.000 0.207 50 N C -0.222 175.279 175.510 -0.016 0.000 1.130 50 N CA 0.047 53.089 53.050 -0.013 0.000 0.861 50 N CB 0.779 39.256 38.487 -0.016 0.000 1.005 50 N HN 0.010 nan 8.380 nan 0.000 0.507 51 V N 1.729 121.638 119.914 -0.008 0.000 2.488 51 V HA 0.168 4.288 4.120 0.001 0.000 0.277 51 V C 0.689 176.782 176.094 -0.001 0.000 1.046 51 V CA -0.405 61.893 62.300 -0.004 0.000 0.986 51 V CB 1.230 33.059 31.823 0.011 0.000 0.989 51 V HN 0.088 nan 8.190 nan 0.000 0.475 52 R N 5.106 125.602 120.500 -0.006 0.000 2.460 52 R HA 0.650 4.990 4.340 0.001 0.000 0.303 52 R C -1.316 175.000 176.300 0.027 0.000 0.968 52 R CA -0.646 55.452 56.100 -0.003 0.000 0.889 52 R CB 0.977 31.266 30.300 -0.018 0.000 1.123 52 R HN 0.686 nan 8.270 nan 0.000 0.455 53 L N 4.437 125.670 121.223 0.016 0.000 2.317 53 L HA 0.550 4.890 4.340 0.001 0.000 0.281 53 L C -0.779 176.102 176.870 0.020 0.000 1.024 53 L CA -1.159 53.709 54.840 0.045 0.000 0.810 53 L CB 2.034 44.077 42.059 -0.026 0.000 1.240 53 L HN 0.381 nan 8.230 nan 0.000 0.427 54 V N 2.627 122.625 119.914 0.140 0.000 2.540 54 V HA 0.423 4.543 4.120 0.001 0.000 0.302 54 V C -0.967 175.318 176.094 0.318 0.000 1.035 54 V CA -0.626 61.757 62.300 0.139 0.000 0.873 54 V CB 2.059 33.977 31.823 0.158 0.000 0.992 54 V HN 0.353 nan 8.190 nan 0.000 0.428 55 Y N 4.294 124.648 120.300 0.089 0.000 2.330 55 Y HA 0.623 5.173 4.550 0.001 0.000 0.336 55 Y C 0.447 176.342 175.900 -0.008 0.000 1.036 55 Y CA -1.458 56.743 58.100 0.169 0.000 1.125 55 Y CB 1.616 40.300 38.460 0.375 0.000 1.194 55 Y HN 0.414 nan 8.280 nan 0.000 0.469 56 R N 2.619 123.013 120.500 -0.177 0.000 2.275 56 R HA 0.214 4.554 4.340 0.001 0.000 0.326 56 R C -0.354 175.604 176.300 -0.569 0.000 0.973 56 R CA -0.718 55.129 56.100 -0.422 0.000 0.854 56 R CB 0.733 30.314 30.300 -1.199 0.000 1.156 56 R HN 0.630 nan 8.270 nan 0.000 0.487 57 E N 2.071 122.189 120.200 -0.137 0.000 2.328 57 E HA -0.074 4.277 4.350 0.001 0.000 0.265 57 E C -0.374 176.233 176.600 0.011 0.000 1.057 57 E CA 0.354 56.576 56.400 -0.297 0.000 0.916 57 E CB 0.737 30.436 29.700 -0.001 0.000 0.993 57 E HN 0.382 nan 8.360 nan 0.000 0.446 58 W N 7.575 128.699 121.300 -0.294 0.000 2.291 58 W HA 0.265 4.925 4.660 0.001 0.000 0.288 58 W C -2.562 173.931 176.519 -0.044 0.000 0.976 58 W CA -2.918 54.382 57.345 -0.077 0.000 1.744 58 W CB 0.888 30.376 29.460 0.047 0.000 1.815 58 W HN 0.231 nan 8.180 nan 0.000 0.396 59 P HA 0.121 nan 4.420 nan 0.000 0.276 59 P C 0.538 177.697 177.300 -0.235 0.000 1.264 59 P CA 0.394 63.443 63.100 -0.084 0.000 0.769 59 P CB 0.817 32.543 31.700 0.044 0.000 0.840 60 I N 0.067 120.427 120.570 -0.350 0.000 4.526 60 I HA 0.184 4.355 4.170 0.001 0.000 0.330 60 I C 1.028 177.014 176.117 -0.217 0.000 1.323 60 I CA -0.003 61.061 61.300 -0.393 0.000 1.218 60 I CB 0.049 37.608 38.000 -0.736 0.000 1.233 60 I HN 0.033 nan 8.210 nan 0.000 0.430 61 L N 2.089 123.221 121.223 -0.152 0.000 2.607 61 L HA 0.607 4.947 4.340 0.001 0.000 0.228 61 L C 0.903 177.744 176.870 -0.048 0.000 1.123 61 L CA 0.450 55.234 54.840 -0.093 0.000 0.890 61 L CB -0.076 41.937 42.059 -0.076 0.000 1.103 61 L HN 0.571 nan 8.230 nan 0.000 0.468 62 G N -0.358 108.422 108.800 -0.033 0.000 2.357 62 G HA2 -0.091 3.869 3.960 0.001 0.000 0.289 62 G HA3 -0.091 3.869 3.960 0.001 0.000 0.289 62 G C -0.099 174.816 174.900 0.025 0.000 1.302 62 G CA -0.564 44.533 45.100 -0.006 0.000 0.936 62 G HN 0.000 nan 8.290 nan 0.000 0.513 63 E N -0.232 119.989 120.200 0.034 0.000 2.110 63 E HA -0.056 4.294 4.350 0.001 0.000 0.193 63 E C 2.530 179.191 176.600 0.102 0.000 0.988 63 E CA 1.207 57.647 56.400 0.066 0.000 0.804 63 E CB -0.194 29.538 29.700 0.053 0.000 0.745 63 E HN 0.631 nan 8.360 nan 0.000 0.458 64 G N 0.909 109.747 108.800 0.064 0.000 2.421 64 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 64 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 64 G C 1.726 176.707 174.900 0.135 0.000 1.171 64 G CA 0.867 46.010 45.100 0.072 0.000 0.775 64 G HN 0.155 nan 8.290 nan 0.000 0.543 65 S N 0.396 116.157 115.700 0.102 0.000 2.383 65 S HA -0.140 4.331 4.470 0.001 0.000 0.229 65 S C 1.975 176.671 174.600 0.160 0.000 1.030 65 S CA 1.594 59.870 58.200 0.127 0.000 1.002 65 S CB -0.309 62.923 63.200 0.053 0.000 0.829 65 S HN 0.575 nan 8.310 nan 0.000 0.467 66 D N 0.188 120.670 120.400 0.135 0.000 2.117 66 D HA -0.085 4.556 4.640 0.001 0.000 0.198 66 D C 1.651 178.053 176.300 0.170 0.000 0.982 66 D CA 0.809 54.891 54.000 0.136 0.000 0.828 66 D CB -0.176 40.687 40.800 0.105 0.000 0.967 66 D HN 0.354 nan 8.370 nan 0.000 0.464 67 F N 0.707 120.696 119.950 0.065 0.000 2.102 67 F HA -0.120 4.407 4.527 0.001 0.000 0.298 67 F C 2.168 178.012 175.800 0.072 0.000 1.105 67 F CA 1.596 59.634 58.000 0.064 0.000 1.239 67 F CB -0.279 38.749 39.000 0.046 0.000 0.991 67 F HN 0.031 nan 8.300 nan 0.000 0.474 68 A N 0.265 123.289 122.820 0.340 0.000 1.902 68 A HA -0.112 4.208 4.320 0.001 0.000 0.217 68 A C 2.360 180.031 177.584 0.145 0.000 1.181 68 A CA 1.772 53.910 52.037 0.167 0.000 0.623 68 A CB -1.536 17.530 19.000 0.110 0.000 0.818 68 A HN 0.495 nan 8.150 nan 0.000 0.443 69 A N -0.168 122.817 122.820 0.275 0.000 1.877 69 A HA -0.167 4.154 4.320 0.001 0.000 0.216 69 A C 2.253 179.940 177.584 0.172 0.000 1.186 69 A CA 1.565 53.782 52.037 0.300 0.000 0.620 69 A CB -0.480 18.652 19.000 0.220 0.000 0.822 69 A HN 0.558 nan 8.150 nan 0.000 0.443 70 R N -0.501 120.042 120.500 0.072 0.000 2.073 70 R HA -0.099 4.242 4.340 0.001 0.000 0.234 70 R C 2.532 178.834 176.300 0.004 0.000 1.134 70 R CA 1.293 57.392 56.100 -0.003 0.000 0.952 70 R CB -0.560 29.677 30.300 -0.105 0.000 0.850 70 R HN 0.507 nan 8.270 nan 0.000 0.433 71 A N 1.415 124.215 122.820 -0.033 0.000 1.883 71 A HA -0.180 4.141 4.320 0.001 0.000 0.217 71 A C 2.413 180.210 177.584 0.355 0.000 1.186 71 A CA 1.893 54.004 52.037 0.123 0.000 0.624 71 A CB -0.785 18.355 19.000 0.233 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.444 72 A N -0.368 122.597 122.820 0.243 0.000 1.877 72 A HA -0.064 4.257 4.320 0.001 0.000 0.216 72 A C 2.181 180.074 177.584 0.514 0.000 1.186 72 A CA 1.579 53.800 52.037 0.306 0.000 0.620 72 A CB -0.669 18.451 19.000 0.201 0.000 0.822 72 A HN 0.479 nan 8.150 nan 0.000 0.443 73 L N -0.783 120.642 121.223 0.336 0.000 2.083 73 L HA -0.187 4.153 4.340 0.001 0.000 0.209 73 L C 3.015 179.980 176.870 0.157 0.000 1.083 73 L CA 0.995 55.945 54.840 0.183 0.000 0.752 73 L CB -0.450 41.615 42.059 0.011 0.000 0.899 73 L HN 0.439 nan 8.230 nan 0.000 0.433 74 A N -0.107 122.802 122.820 0.148 0.000 2.015 74 A HA -0.080 4.241 4.320 0.001 0.000 0.219 74 A C 2.490 180.150 177.584 0.127 0.000 1.163 74 A CA 1.365 53.461 52.037 0.099 0.000 0.646 74 A CB -0.562 18.470 19.000 0.053 0.000 0.806 74 A HN 0.380 nan 8.150 nan 0.000 0.448 75 A N 0.034 122.989 122.820 0.225 0.000 2.070 75 A HA -0.134 4.187 4.320 0.001 0.000 0.220 75 A C 2.093 179.804 177.584 0.210 0.000 1.159 75 A CA 1.236 53.395 52.037 0.203 0.000 0.656 75 A CB -0.469 18.731 19.000 0.333 0.000 0.800 75 A HN 0.582 nan 8.150 nan 0.000 0.453 76 R N -0.524 120.118 120.500 0.236 0.000 2.117 76 R HA -0.163 4.178 4.340 0.001 0.000 0.243 76 R C 1.859 178.209 176.300 0.084 0.000 1.143 76 R CA 1.445 57.634 56.100 0.148 0.000 0.968 76 R CB -0.250 30.080 30.300 0.049 0.000 0.863 76 R HN 0.504 nan 8.270 nan 0.000 0.444 77 Q N 0.394 120.233 119.800 0.065 0.000 2.364 77 Q HA -0.117 4.223 4.340 0.001 0.000 0.207 77 Q C 1.042 177.061 176.000 0.032 0.000 0.970 77 Q CA 1.252 57.078 55.803 0.038 0.000 0.888 77 Q CB 0.182 28.937 28.738 0.028 0.000 0.951 77 Q HN 0.542 nan 8.270 nan 0.000 0.469 78 Q N -1.171 118.653 119.800 0.040 0.000 2.194 78 Q HA 0.276 4.617 4.340 0.001 0.000 0.214 78 Q C 0.308 176.330 176.000 0.036 0.000 0.838 78 Q CA 0.217 56.034 55.803 0.023 0.000 0.972 78 Q CB 1.040 29.776 28.738 -0.002 0.000 1.131 78 Q HN 0.429 nan 8.270 nan 0.000 0.498 79 G N 2.017 110.854 108.800 0.061 0.000 2.160 79 G HA2 -0.303 3.657 3.960 0.001 0.000 0.251 79 G HA3 -0.303 3.657 3.960 0.001 0.000 0.251 79 G C 0.450 175.406 174.900 0.092 0.000 1.008 79 G CA 0.465 45.607 45.100 0.069 0.000 0.724 79 G HN 0.286 nan 8.290 nan 0.000 0.514 80 K N -1.060 119.413 120.400 0.123 0.000 2.592 80 K HA 0.268 4.588 4.320 0.001 0.000 0.203 80 K C 1.267 178.002 176.600 0.226 0.000 1.070 80 K CA -0.444 55.919 56.287 0.127 0.000 1.062 80 K CB 0.381 32.909 32.500 0.046 0.000 0.814 80 K HN 0.299 nan 8.250 nan 0.000 0.502 81 Y N 2.380 122.781 120.300 0.170 0.000 2.097 81 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 81 Y C 2.234 178.308 175.900 0.289 0.000 1.152 81 Y CA 2.058 60.305 58.100 0.245 0.000 1.136 81 Y CB 0.201 38.766 38.460 0.175 0.000 0.975 81 Y HN 0.185 nan 8.280 nan 0.000 0.498 82 E N -0.256 120.091 120.200 0.245 0.000 2.047 82 E HA -0.186 4.164 4.350 0.001 0.000 0.191 82 E C 2.313 179.026 176.600 0.188 0.000 0.987 82 E CA 1.017 57.525 56.400 0.181 0.000 0.799 82 E CB -0.361 29.442 29.700 0.172 0.000 0.752 82 E HN 0.549 nan 8.360 nan 0.000 0.449 83 A N 0.737 123.657 122.820 0.167 0.000 1.908 83 A HA -0.203 4.117 4.320 0.001 0.000 0.218 83 A C 2.016 179.761 177.584 0.267 0.000 1.181 83 A CA 1.385 53.527 52.037 0.175 0.000 0.627 83 A CB -0.840 18.229 19.000 0.115 0.000 0.818 83 A HN 0.492 nan 8.150 nan 0.000 0.445 84 F N 0.192 120.159 119.950 0.029 0.000 2.113 84 F HA -0.092 4.436 4.527 0.001 0.000 0.297 84 F C 2.131 177.893 175.800 -0.065 0.000 1.103 84 F CA 1.655 59.637 58.000 -0.029 0.000 1.248 84 F CB -1.147 37.817 39.000 -0.060 0.000 0.999 84 F HN 0.548 nan 8.300 nan 0.000 0.475 85 H N -0.617 118.333 119.070 -0.200 0.000 2.319 85 H HA -0.293 4.264 4.556 0.001 0.000 0.297 85 H C 2.398 177.730 175.328 0.007 0.000 1.097 85 H CA 2.801 58.731 56.048 -0.197 0.000 1.285 85 H CB -0.901 28.730 29.762 -0.218 0.000 1.368 85 H HN 0.486 nan 8.280 nan 0.000 0.495 86 W N 1.376 122.671 121.300 -0.008 0.000 2.358 86 W HA -0.159 4.501 4.660 0.000 0.000 0.303 86 W C 2.248 178.721 176.519 -0.076 0.000 1.208 86 W CA 1.916 59.246 57.345 -0.026 0.000 1.274 86 W CB -0.621 28.880 29.460 0.067 0.000 1.138 86 W HN 0.415 nan 8.180 nan 0.000 0.515 87 A N 1.050 123.983 122.820 0.189 0.000 1.930 87 A HA -0.033 4.288 4.320 0.001 0.000 0.217 87 A C 1.597 179.123 177.584 -0.097 0.000 1.175 87 A CA 0.743 52.840 52.037 0.099 0.000 0.627 87 A CB -1.019 18.104 19.000 0.205 0.000 0.815 87 A HN 0.212 nan 8.150 nan 0.000 0.443 93 G N 1.533 110.305 108.800 -0.047 0.000 2.736 93 G HA2 0.590 4.551 3.960 0.001 0.000 0.229 93 G HA3 0.590 4.551 3.960 0.001 0.000 0.229 93 G C -0.655 174.217 174.900 -0.047 0.000 1.380 93 G CA -0.451 44.621 45.100 -0.046 0.000 1.040 93 G HN 0.306 nan 8.290 nan 0.000 0.568 94 K N -0.073 120.302 120.400 -0.043 0.000 2.401 94 K HA 0.433 4.753 4.320 0.001 0.000 0.278 94 K C 0.197 176.774 176.600 -0.039 0.000 1.018 94 K CA -0.124 56.140 56.287 -0.039 0.000 0.981 94 K CB 0.675 33.153 32.500 -0.038 0.000 0.933 94 K HN 0.385 nan 8.250 nan 0.000 0.477 95 A N 4.991 127.796 122.820 -0.024 0.000 2.805 95 A HA 0.119 4.439 4.320 0.001 0.000 0.301 95 A C -0.744 176.832 177.584 -0.013 0.000 1.557 95 A CA -0.586 51.440 52.037 -0.019 0.000 1.254 95 A CB -0.868 18.139 19.000 0.012 0.000 1.114 95 A HN 0.877 nan 8.150 nan 0.000 0.553 96 N N 0.011 118.673 118.700 -0.064 0.000 2.890 96 N HA 0.229 4.969 4.740 0.001 0.000 0.317 96 N C 0.692 176.021 175.510 -0.301 0.000 1.355 96 N CA -0.425 52.549 53.050 -0.127 0.000 0.803 96 N CB 0.395 38.812 38.487 -0.116 0.000 1.465 96 N HN 0.391 nan 8.380 nan 0.000 0.591 97 E N -0.684 119.178 120.200 -0.564 0.000 2.049 97 E HA -0.279 4.072 4.350 0.001 0.000 0.198 97 E C 1.123 177.403 176.600 -0.533 0.000 1.007 97 E CA 2.825 58.555 56.400 -1.117 0.000 0.809 97 E CB -0.361 28.759 29.700 -0.968 0.000 0.749 97 E HN 0.781 nan 8.360 nan 0.000 0.450 98 T N -2.137 112.243 114.554 -0.291 0.000 2.777 98 T HA -0.054 4.296 4.350 0.001 0.000 0.266 98 T C 2.017 176.661 174.700 -0.093 0.000 1.040 98 T CA 1.136 63.145 62.100 -0.151 0.000 1.141 98 T CB -0.939 67.867 68.868 -0.104 0.000 0.868 98 T HN 0.278 nan 8.240 nan 0.000 0.444 99 G N 0.944 109.690 108.800 -0.090 0.000 2.402 99 G HA2 -0.096 3.864 3.960 0.001 0.000 0.216 99 G HA3 -0.096 3.864 3.960 0.001 0.000 0.216 99 G C 1.665 176.566 174.900 0.002 0.000 1.162 99 G CA 0.821 45.896 45.100 -0.042 0.000 0.777 99 G HN 0.470 nan 8.290 nan 0.000 0.539 100 V N 0.994 120.914 119.914 0.010 0.000 2.295 100 V HA -0.115 4.006 4.120 0.001 0.000 0.246 100 V C 2.914 179.157 176.094 0.248 0.000 1.049 100 V CA 1.435 63.825 62.300 0.151 0.000 1.024 100 V CB -0.414 31.570 31.823 0.269 0.000 0.648 100 V HN 0.342 nan 8.190 nan 0.000 0.447 101 L N -0.403 120.915 121.223 0.159 0.000 2.083 101 L HA -0.179 4.162 4.340 0.001 0.000 0.209 101 L C 2.707 179.618 176.870 0.068 0.000 1.083 101 L CA 1.776 56.695 54.840 0.133 0.000 0.752 101 L CB -0.644 41.474 42.059 0.098 0.000 0.899 101 L HN 0.279 nan 8.230 nan 0.000 0.433 102 R N 0.620 121.147 120.500 0.046 0.000 2.070 102 R HA -0.185 4.156 4.340 0.001 0.000 0.233 102 R C 2.332 178.661 176.300 0.049 0.000 1.137 102 R CA 1.553 57.671 56.100 0.030 0.000 0.945 102 R CB -0.080 30.227 30.300 0.013 0.000 0.845 102 R HN 0.180 nan 8.270 nan 0.000 0.430 103 I N 1.223 121.851 120.570 0.096 0.000 2.208 103 I HA -0.222 3.949 4.170 0.001 0.000 0.245 103 I C 2.582 178.785 176.117 0.144 0.000 1.097 103 I CA 1.506 62.896 61.300 0.150 0.000 1.363 103 I CB -1.552 36.563 38.000 0.192 0.000 1.051 103 I HN 0.327 nan 8.210 nan 0.000 0.413 104 A N 1.120 123.996 122.820 0.092 0.000 1.892 104 A HA -0.242 4.079 4.320 0.001 0.000 0.218 104 A C 2.474 179.937 177.584 -0.202 0.000 1.188 104 A CA 1.712 53.545 52.037 -0.340 0.000 0.631 104 A CB -0.666 18.115 19.000 -0.364 0.000 0.822 104 A HN 0.359 nan 8.150 nan 0.000 0.447 105 R N -0.550 119.901 120.500 -0.081 0.000 2.096 105 R HA -0.138 4.202 4.340 0.001 0.000 0.235 105 R C 2.028 178.305 176.300 -0.039 0.000 1.127 105 R CA 1.577 57.644 56.100 -0.055 0.000 0.968 105 R CB -0.339 29.948 30.300 -0.023 0.000 0.861 105 R HN 0.684 nan 8.270 nan 0.000 0.440 106 E N 0.366 120.559 120.200 -0.012 0.000 2.274 106 E HA -0.101 4.249 4.350 0.001 0.000 0.194 106 E C 1.526 178.133 176.600 0.012 0.000 0.996 106 E CA 1.132 57.538 56.400 0.010 0.000 0.840 106 E CB 0.259 29.979 29.700 0.033 0.000 0.772 106 E HN 0.258 nan 8.360 nan 0.000 0.491 107 V N -3.241 116.669 119.914 -0.007 0.000 3.514 107 V HA 0.418 4.539 4.120 0.001 0.000 0.301 107 V C 1.074 177.139 176.094 -0.048 0.000 1.346 107 V CA 0.368 62.665 62.300 -0.006 0.000 1.156 107 V CB -0.189 31.659 31.823 0.041 0.000 1.029 107 V HN 0.225 nan 8.190 nan 0.000 0.428 108 G N 0.577 109.341 108.800 -0.061 0.000 2.136 108 G HA2 -0.229 3.731 3.960 0.001 0.000 0.242 108 G HA3 -0.229 3.731 3.960 0.001 0.000 0.242 108 G C -0.142 174.708 174.900 -0.083 0.000 0.989 108 G CA 0.330 45.397 45.100 -0.056 0.000 0.682 108 G HN 0.576 nan 8.290 nan 0.000 0.522 109 L N 0.782 121.919 121.223 -0.143 0.000 2.417 109 L HA 0.390 4.730 4.340 0.001 0.000 0.268 109 L C 0.563 177.367 176.870 -0.110 0.000 1.158 109 L CA -0.675 54.067 54.840 -0.163 0.000 0.819 109 L CB 0.809 42.678 42.059 -0.317 0.000 1.112 109 L HN 0.188 nan 8.230 nan 0.000 0.458 110 D N 1.067 121.420 120.400 -0.078 0.000 2.336 110 D HA 0.016 4.656 4.640 0.001 0.000 0.249 110 D C 1.024 177.294 176.300 -0.050 0.000 1.213 110 D CA -0.198 53.772 54.000 -0.050 0.000 0.870 110 D CB 1.360 42.141 40.800 -0.032 0.000 1.076 110 D HN 0.642 nan 8.370 nan 0.000 0.483 111 T N 0.894 115.425 114.554 -0.038 0.000 3.067 111 T HA -0.038 4.313 4.350 0.001 0.000 0.261 111 T C 1.279 175.982 174.700 0.004 0.000 1.110 111 T CA 0.278 62.366 62.100 -0.020 0.000 1.113 111 T CB 0.165 69.033 68.868 0.000 0.000 0.917 111 T HN 0.308 nan 8.240 nan 0.000 0.499 112 E N 1.741 121.942 120.200 0.002 0.000 2.047 112 E HA -0.177 4.173 4.350 0.001 0.000 0.191 112 E C 2.262 178.864 176.600 0.004 0.000 0.987 112 E CA 1.157 57.562 56.400 0.008 0.000 0.799 112 E CB -0.384 29.319 29.700 0.006 0.000 0.752 112 E HN 0.686 nan 8.360 nan 0.000 0.449 113 Q N 0.547 120.344 119.800 -0.005 0.000 2.084 113 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 113 Q C 2.371 178.366 176.000 -0.008 0.000 0.978 113 Q CA 0.880 56.679 55.803 -0.006 0.000 0.844 113 Q CB -0.092 28.640 28.738 -0.010 0.000 0.898 113 Q HN 0.137 nan 8.270 nan 0.000 0.426 114 L N 1.001 122.214 121.223 -0.017 0.000 2.013 114 L HA -0.254 4.087 4.340 0.001 0.000 0.212 114 L C 2.218 179.077 176.870 -0.017 0.000 1.073 114 L CA 1.957 56.786 54.840 -0.019 0.000 0.753 114 L CB -0.320 41.716 42.059 -0.038 0.000 0.890 114 L HN 0.282 nan 8.230 nan 0.000 0.432 115 Q N -1.325 118.472 119.800 -0.005 0.000 2.172 115 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 115 Q C 2.315 178.306 176.000 -0.014 0.000 0.964 115 Q CA 1.074 56.870 55.803 -0.012 0.000 0.855 115 Q CB -0.068 28.693 28.738 0.038 0.000 0.918 115 Q HN 0.509 nan 8.270 nan 0.000 0.444 116 R N 0.733 121.232 120.500 -0.003 0.000 2.073 116 R HA -0.068 4.272 4.340 0.001 0.000 0.234 116 R C 0.515 176.812 176.300 -0.006 0.000 1.134 116 R CA 0.820 56.919 56.100 -0.001 0.000 0.952 116 R CB -0.103 30.199 30.300 0.003 0.000 0.850 116 R HN 0.273 nan 8.270 nan 0.000 0.433 120 A N 1.987 124.809 122.820 0.003 0.000 2.462 120 A HA 0.307 4.628 4.320 0.001 0.000 0.243 120 A C -1.730 175.863 177.584 0.015 0.000 1.076 120 A CA -0.878 51.165 52.037 0.010 0.000 0.773 120 A CB 0.076 19.083 19.000 0.011 0.000 1.010 120 A HN -0.146 nan 8.150 nan 0.000 0.493 121 P HA -0.217 nan 4.420 nan 0.000 0.216 121 P C 1.220 178.536 177.300 0.027 0.000 1.150 121 P CA 1.698 64.809 63.100 0.019 0.000 0.843 121 P CB 0.103 31.811 31.700 0.015 0.000 0.787 122 E N -0.351 119.865 120.200 0.027 0.000 2.265 122 E HA -0.096 4.254 4.350 0.001 0.000 0.196 122 E C 1.877 178.513 176.600 0.060 0.000 0.996 122 E CA 1.031 57.454 56.400 0.038 0.000 0.832 122 E CB -1.502 28.216 29.700 0.030 0.000 0.756 122 E HN 0.128 nan 8.360 nan 0.000 0.491 123 V N 1.926 121.868 119.914 0.047 0.000 2.270 123 V HA -0.219 3.901 4.120 0.001 0.000 0.245 123 V C 2.434 178.578 176.094 0.083 0.000 1.043 123 V CA 2.302 64.635 62.300 0.054 0.000 1.014 123 V CB -1.015 30.825 31.823 0.029 0.000 0.645 123 V HN 0.302 nan 8.190 nan 0.000 0.447 124 T N 0.530 115.120 114.554 0.061 0.000 2.788 124 T HA -0.168 4.183 4.350 0.001 0.000 0.268 124 T C 2.032 176.774 174.700 0.071 0.000 1.044 124 T CA 1.623 63.761 62.100 0.064 0.000 1.139 124 T CB -0.445 68.449 68.868 0.043 0.000 0.867 124 T HN 0.557 nan 8.240 nan 0.000 0.454 125 A N 0.894 123.751 122.820 0.062 0.000 1.933 125 A HA -0.147 4.173 4.320 0.001 0.000 0.218 125 A C 1.982 179.594 177.584 0.047 0.000 1.175 125 A CA 2.151 54.213 52.037 0.042 0.000 0.628 125 A CB -0.930 18.087 19.000 0.029 0.000 0.814 125 A HN 0.717 nan 8.150 nan 0.000 0.444 126 H N -0.291 118.776 119.070 -0.006 0.000 2.321 126 H HA -0.064 4.492 4.556 0.001 0.000 0.300 126 H C 1.810 177.132 175.328 -0.008 0.000 1.087 126 H CA 2.115 58.152 56.048 -0.019 0.000 1.319 126 H CB -0.200 29.552 29.762 -0.016 0.000 1.379 126 H HN 0.419 nan 8.280 nan 0.000 0.501 127 I N 0.420 121.123 120.570 0.222 0.000 2.226 127 I HA -0.273 3.898 4.170 0.001 0.000 0.245 127 I C 2.765 178.939 176.117 0.094 0.000 1.100 127 I CA 1.016 62.431 61.300 0.192 0.000 1.374 127 I CB -0.470 37.641 38.000 0.185 0.000 1.057 127 I HN 0.472 nan 8.210 nan 0.000 0.413 128 A N 0.103 122.956 122.820 0.056 0.000 1.902 128 A HA -0.297 4.023 4.320 0.001 0.000 0.217 128 A C 2.241 179.805 177.584 -0.033 0.000 1.181 128 A CA 2.026 54.079 52.037 0.027 0.000 0.623 128 A CB -0.624 18.388 19.000 0.019 0.000 0.818 128 A HN 0.425 nan 8.150 nan 0.000 0.443 129 Q N 0.657 120.404 119.800 -0.089 0.000 2.119 129 Q HA -0.008 4.332 4.340 0.001 0.000 0.201 129 Q C 1.212 177.090 176.000 -0.204 0.000 0.972 129 Q CA 1.150 56.862 55.803 -0.153 0.000 0.847 129 Q CB -0.441 28.184 28.738 -0.189 0.000 0.903 129 Q HN 0.578 nan 8.270 nan 0.000 0.433 133 L N 0.760 121.882 121.223 -0.169 0.000 2.046 133 L HA -0.115 4.226 4.340 0.001 0.000 0.208 133 L C 3.023 179.698 176.870 -0.325 0.000 1.077 133 L CA 1.646 56.397 54.840 -0.147 0.000 0.747 133 L CB -0.466 41.613 42.059 0.034 0.000 0.896 133 L HN 0.555 nan 8.230 nan 0.000 0.432 134 A N -0.572 121.946 122.820 -0.504 0.000 1.908 134 A HA -0.296 4.024 4.320 0.001 0.000 0.218 134 A C 2.279 179.535 177.584 -0.547 0.000 1.181 134 A CA 1.973 53.487 52.037 -0.873 0.000 0.627 134 A CB -0.607 17.377 19.000 -1.693 0.000 0.818 134 A HN 0.520 nan 8.150 nan 0.000 0.445 135 Q N -0.528 119.061 119.800 -0.352 0.000 2.084 135 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 135 Q C 1.915 177.781 176.000 -0.223 0.000 0.978 135 Q CA 1.940 57.622 55.803 -0.202 0.000 0.844 135 Q CB -0.095 28.574 28.738 -0.115 0.000 0.898 135 Q HN 0.555 nan 8.270 nan 0.000 0.426 136 K N 0.193 120.446 120.400 -0.246 0.000 2.097 136 K HA -0.068 4.253 4.320 0.001 0.000 0.206 136 K C 1.780 178.200 176.600 -0.300 0.000 1.049 136 K CA 1.058 57.209 56.287 -0.227 0.000 0.933 136 K CB 0.016 32.400 32.500 -0.194 0.000 0.717 136 K HN 0.237 nan 8.250 nan 0.000 0.442 137 L N -0.871 120.066 121.223 -0.477 0.000 2.558 137 L HA 0.154 4.495 4.340 0.001 0.000 0.225 137 L C 0.905 177.354 176.870 -0.702 0.000 1.128 137 L CA 0.335 54.755 54.840 -0.700 0.000 0.868 137 L CB -0.110 41.235 42.059 -1.190 0.000 1.006 137 L HN 0.445 nan 8.230 nan 0.000 0.454 138 G N -0.131 108.399 108.800 -0.449 0.000 2.160 138 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 138 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 138 G C -0.065 174.783 174.900 -0.087 0.000 1.022 138 G CA -0.404 44.561 45.100 -0.225 0.000 0.741 138 G HN 0.104 nan 8.290 nan 0.000 0.508 139 F N 0.263 120.088 119.950 -0.209 0.000 2.396 139 F HA 0.496 5.024 4.527 0.001 0.000 0.343 139 F C 1.096 176.923 175.800 0.045 0.000 1.104 139 F CA -1.430 56.470 58.000 -0.167 0.000 1.161 139 F CB 1.318 40.055 39.000 -0.438 0.000 1.146 139 F HN 0.054 nan 8.300 nan 0.000 0.522 140 N N 0.388 119.299 118.700 0.353 0.000 2.241 140 N HA 0.427 5.168 4.740 0.001 0.000 0.238 140 N C 0.063 175.702 175.510 0.216 0.000 1.244 140 N CA -0.291 52.954 53.050 0.324 0.000 0.880 140 N CB 1.124 39.709 38.487 0.164 0.000 1.179 140 N HN 0.785 nan 8.380 nan 0.000 0.513 141 G N -0.565 108.384 108.800 0.248 0.000 2.495 141 G HA2 0.413 4.373 3.960 0.001 0.000 0.294 141 G HA3 0.413 4.373 3.960 0.001 0.000 0.294 141 G C -1.294 173.652 174.900 0.078 0.000 1.397 141 G CA -0.562 44.551 45.100 0.021 0.000 0.790 141 G HN -0.021 nan 8.290 nan 0.000 0.486 142 T N -0.765 113.782 114.554 -0.012 0.000 2.930 142 T HA 0.853 5.203 4.350 0.001 0.000 0.290 142 T C -2.836 171.896 174.700 0.054 0.000 1.052 142 T CA -1.734 60.383 62.100 0.027 0.000 1.017 142 T CB 2.535 71.413 68.868 0.017 0.000 1.137 142 T HN 0.517 nan 8.240 nan 0.000 0.511 143 P HA 0.465 nan 4.420 nan 0.000 0.274 143 P C -0.816 176.341 177.300 -0.238 0.000 1.237 143 P CA -0.384 62.677 63.100 -0.066 0.000 0.793 143 P CB 0.820 32.501 31.700 -0.032 0.000 0.977 144 S N 0.262 115.660 115.700 -0.503 0.000 2.569 144 S HA 0.710 5.180 4.470 0.001 0.000 0.280 144 S C -1.081 173.048 174.600 -0.785 0.000 1.111 144 S CA -0.242 57.504 58.200 -0.757 0.000 0.887 144 S CB 0.790 63.134 63.200 -1.428 0.000 1.095 144 S HN 0.292 nan 8.310 nan 0.000 0.476 145 F N 0.777 120.581 119.950 -0.243 0.000 2.563 145 F HA 0.656 5.183 4.527 0.001 0.000 0.316 145 F C -0.442 175.508 175.800 0.251 0.000 1.076 145 F CA -0.860 57.195 58.000 0.092 0.000 0.921 145 F CB 1.709 40.745 39.000 0.059 0.000 1.209 145 F HN 0.197 nan 8.300 nan 0.000 0.462 146 V N 3.145 123.380 119.914 0.534 0.000 2.487 146 V HA 0.542 4.662 4.120 0.001 0.000 0.298 146 V C -0.851 175.485 176.094 0.402 0.000 1.028 146 V CA -0.803 61.782 62.300 0.475 0.000 0.860 146 V CB 1.801 33.912 31.823 0.480 0.000 0.991 146 V HN 0.515 nan 8.190 nan 0.000 0.427 147 V N 4.839 124.930 119.914 0.295 0.000 2.305 147 V HA 0.424 4.544 4.120 0.001 0.000 0.275 147 V C 0.651 176.831 176.094 0.143 0.000 1.020 147 V CA -0.369 62.043 62.300 0.186 0.000 0.811 147 V CB 0.546 32.437 31.823 0.113 0.000 1.031 147 V HN 0.984 nan 8.190 nan 0.000 0.439 148 E N 2.481 122.740 120.200 0.099 0.000 3.533 148 E HA -0.346 4.005 4.350 0.001 0.000 0.457 148 E C 0.957 177.704 176.600 0.244 0.000 1.598 148 E CA 2.434 58.887 56.400 0.087 0.000 1.248 148 E CB -0.618 29.056 29.700 -0.043 0.000 1.278 148 E HN 0.780 nan 8.360 nan 0.000 0.395 149 D N 1.327 121.811 120.400 0.140 0.000 2.249 149 D HA 0.182 4.823 4.640 0.001 0.000 0.205 149 D C 0.594 176.965 176.300 0.119 0.000 0.962 149 D CA 1.062 55.135 54.000 0.122 0.000 0.860 149 D CB -0.142 40.703 40.800 0.075 0.000 0.955 149 D HN 0.373 nan 8.370 nan 0.000 0.505 150 A N 0.849 123.745 122.820 0.126 0.000 2.366 150 A HA 0.488 4.808 4.320 0.001 0.000 0.272 150 A C -0.239 177.457 177.584 0.188 0.000 1.135 150 A CA -0.195 51.917 52.037 0.125 0.000 0.804 150 A CB 0.192 19.252 19.000 0.100 0.000 1.064 150 A HN 0.151 nan 8.150 nan 0.000 0.499 151 L N 3.411 124.747 121.223 0.189 0.000 2.319 151 L HA 0.488 4.828 4.340 0.001 0.000 0.281 151 L C -1.047 176.021 176.870 0.330 0.000 1.005 151 L CA -0.687 54.341 54.840 0.313 0.000 0.828 151 L CB 1.710 43.873 42.059 0.173 0.000 1.227 151 L HN 0.396 nan 8.230 nan 0.000 0.415 152 V N 4.258 124.375 119.914 0.338 0.000 2.357 152 V HA 0.341 4.462 4.120 0.001 0.000 0.281 152 V C -2.347 173.769 176.094 0.037 0.000 1.015 152 V CA -1.583 60.830 62.300 0.187 0.000 0.827 152 V CB 1.653 33.571 31.823 0.159 0.000 1.018 152 V HN 0.546 nan 8.190 nan 0.000 0.432 153 P HA 0.573 nan 4.420 nan 0.000 0.279 153 P C 0.356 177.642 177.300 -0.024 0.000 1.239 153 P CA 0.640 63.651 63.100 -0.149 0.000 0.789 153 P CB 1.247 32.956 31.700 0.016 0.000 0.933 154 G N 2.093 110.881 108.800 -0.020 0.000 2.663 154 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 154 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 154 G C -0.876 174.153 174.900 0.215 0.000 1.288 154 G CA -1.028 44.106 45.100 0.057 0.000 0.836 154 G HN 0.483 nan 8.290 nan 0.000 0.584 155 F N 0.354 120.320 119.950 0.026 0.000 2.629 155 F HA 0.445 4.972 4.527 0.001 0.000 0.369 155 F C 0.730 176.557 175.800 0.044 0.000 1.125 155 F CA 0.714 58.781 58.000 0.111 0.000 1.330 155 F CB 0.585 39.569 39.000 -0.028 0.000 1.071 155 F HN 0.516 nan 8.300 nan 0.000 0.595 156 V N 5.248 124.670 119.914 -0.820 0.000 2.876 156 V HA 0.303 4.423 4.120 0.001 0.000 0.312 156 V C -0.425 175.048 176.094 -1.035 0.000 1.085 156 V CA -1.209 60.644 62.300 -0.745 0.000 0.945 156 V CB 1.842 33.266 31.823 -0.666 0.000 1.017 156 V HN 0.734 nan 8.190 nan 0.000 0.428 157 E N 1.028 120.903 120.200 -0.542 0.000 2.349 157 E HA 0.180 4.530 4.350 0.001 0.000 0.262 157 E C 0.698 177.144 176.600 -0.257 0.000 1.088 157 E CA -0.296 55.914 56.400 -0.318 0.000 0.899 157 E CB 1.172 30.829 29.700 -0.070 0.000 1.044 157 E HN 0.721 nan 8.360 nan 0.000 0.420 158 Q N 1.217 120.923 119.800 -0.158 0.000 2.118 158 Q HA -0.288 4.052 4.340 0.001 0.000 0.211 158 Q C 1.943 177.884 176.000 -0.098 0.000 0.998 158 Q CA 2.577 58.313 55.803 -0.112 0.000 0.872 158 Q CB -0.103 28.610 28.738 -0.041 0.000 0.925 158 Q HN 0.638 nan 8.270 nan 0.000 0.414 159 S N -0.594 115.064 115.700 -0.071 0.000 2.399 159 S HA -0.205 4.266 4.470 0.001 0.000 0.231 159 S C 1.735 176.292 174.600 -0.071 0.000 1.022 159 S CA 1.336 59.504 58.200 -0.054 0.000 0.983 159 S CB -0.257 62.925 63.200 -0.030 0.000 0.803 159 S HN 0.492 nan 8.310 nan 0.000 0.480 160 Q N 0.862 120.599 119.800 -0.105 0.000 2.083 160 Q HA 0.146 4.486 4.340 0.001 0.000 0.198 160 Q C 2.311 178.232 176.000 -0.131 0.000 0.969 160 Q CA 1.259 56.994 55.803 -0.112 0.000 0.838 160 Q CB -0.459 28.195 28.738 -0.140 0.000 0.900 160 Q HN 0.512 nan 8.270 nan 0.000 0.436 161 L N 0.531 121.641 121.223 -0.189 0.000 2.012 161 L HA -0.266 4.074 4.340 0.001 0.000 0.210 161 L C 2.635 179.450 176.870 -0.092 0.000 1.073 161 L CA 1.310 56.042 54.840 -0.180 0.000 0.748 161 L CB -0.373 41.544 42.059 -0.237 0.000 0.891 161 L HN 0.244 nan 8.230 nan 0.000 0.431 162 Q N 0.648 120.403 119.800 -0.075 0.000 2.084 162 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 162 Q C 1.998 177.978 176.000 -0.034 0.000 0.978 162 Q CA 2.416 58.193 55.803 -0.044 0.000 0.844 162 Q CB -0.591 28.126 28.738 -0.035 0.000 0.898 162 Q HN 0.583 nan 8.270 nan 0.000 0.426 163 D N -0.596 119.781 120.400 -0.038 0.000 2.117 163 D HA -0.108 4.533 4.640 0.001 0.000 0.197 163 D C 1.855 178.143 176.300 -0.020 0.000 0.987 163 D CA 1.951 55.935 54.000 -0.026 0.000 0.829 163 D CB -0.858 39.926 40.800 -0.026 0.000 0.961 163 D HN 0.534 nan 8.370 nan 0.000 0.460 164 A N -0.139 122.665 122.820 -0.025 0.000 1.902 164 A HA 0.130 4.450 4.320 0.001 0.000 0.217 164 A C 2.667 180.247 177.584 -0.005 0.000 1.181 164 A CA 1.860 53.891 52.037 -0.009 0.000 0.623 164 A CB -0.553 18.444 19.000 -0.006 0.000 0.818 164 A HN 0.446 nan 8.150 nan 0.000 0.443 165 V N 0.812 120.717 119.914 -0.014 0.000 2.255 165 V HA -0.278 3.842 4.120 0.001 0.000 0.247 165 V C 2.238 178.322 176.094 -0.016 0.000 1.051 165 V CA 2.433 64.724 62.300 -0.015 0.000 1.018 165 V CB -0.868 30.944 31.823 -0.018 0.000 0.641 165 V HN 0.520 nan 8.190 nan 0.000 0.445 166 D N -0.244 120.146 120.400 -0.015 0.000 2.104 166 D HA -0.163 4.477 4.640 0.001 0.000 0.194 166 D C 2.390 178.684 176.300 -0.010 0.000 0.994 166 D CA 1.303 55.295 54.000 -0.013 0.000 0.830 166 D CB -0.325 40.468 40.800 -0.012 0.000 0.959 166 D HN 0.376 nan 8.370 nan 0.000 0.452 167 R N 0.540 121.036 120.500 -0.007 0.000 2.081 167 R HA -0.042 4.298 4.340 0.001 0.000 0.235 167 R C 2.308 178.606 176.300 -0.002 0.000 1.131 167 R CA 1.242 57.340 56.100 -0.002 0.000 0.960 167 R CB -0.293 30.009 30.300 0.003 0.000 0.856 167 R HN 0.122 nan 8.270 nan 0.000 0.436 168 A N 1.309 124.126 122.820 -0.005 0.000 1.902 168 A HA -0.173 4.147 4.320 0.001 0.000 0.217 168 A C 2.048 179.620 177.584 -0.020 0.000 1.181 168 A CA 1.186 53.216 52.037 -0.012 0.000 0.623 168 A CB -0.379 18.608 19.000 -0.022 0.000 0.818 168 A HN 0.206 nan 8.150 nan 0.000 0.443 169 R N -0.063 120.425 120.500 -0.020 0.000 2.105 169 R HA -0.131 4.210 4.340 0.001 0.000 0.239 169 R C 1.994 178.285 176.300 -0.014 0.000 1.135 169 R CA 1.541 57.629 56.100 -0.020 0.000 0.967 169 R CB -0.367 29.922 30.300 -0.018 0.000 0.861 169 R HN 0.549 nan 8.270 nan 0.000 0.442 170 K N 0.512 120.906 120.400 -0.010 0.000 2.147 170 K HA -0.002 4.319 4.320 0.001 0.000 0.205 170 K C 1.064 177.661 176.600 -0.005 0.000 1.049 170 K CA 0.695 56.978 56.287 -0.006 0.000 0.936 170 K CB -0.080 32.417 32.500 -0.004 0.000 0.722 170 K HN 0.087 nan 8.250 nan 0.000 0.446 171 A N 1.677 124.495 122.820 -0.005 0.000 2.425 171 A HA 0.385 4.705 4.320 0.001 0.000 0.242 171 A C 0.492 178.075 177.584 -0.002 0.000 1.077 171 A CA 0.090 52.126 52.037 -0.001 0.000 0.781 171 A CB 0.190 19.191 19.000 0.001 0.000 1.020 171 A HN 0.314 nan 8.150 nan 0.000 0.494 172 A N 0.000 122.820 122.820 0.000 0.000 2.254 172 A HA 0.000 4.320 4.320 0.001 0.000 0.244 172 A CA 0.000 52.037 52.037 0.000 0.000 0.836 172 A CB 0.000 19.001 19.000 0.002 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486