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 3kxc_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADEALFLLLH NEMVSGXXXX XXQGEVENGR CITKLENMGF RVGQGLIERF DATA SEQUENCE TKXXXXFKDE LDIMKFICKD FWTTVFKKQI DNLRTNHQGI YVLQDNKFRL DATA SEQUENCE LTXXXXXXXX XXXASKYLAF TCGLIRGGLS NLGIKSIVTA EVSSMPACKF DATA SEQUENCE QVMIQKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 D N 1.459 121.860 120.400 0.002 0.000 2.478 3 D HA 0.064 4.703 4.640 -0.002 0.000 0.234 3 D C 1.238 177.548 176.300 0.017 0.000 1.154 3 D CA 1.000 55.002 54.000 0.004 0.000 0.874 3 D CB 0.717 41.520 40.800 0.005 0.000 1.198 3 D HN 0.644 nan 8.370 nan 0.000 0.455 4 E N 2.565 122.773 120.200 0.013 0.000 2.153 4 E HA -0.261 4.087 4.350 -0.002 0.000 0.194 4 E C 1.825 178.467 176.600 0.071 0.000 0.988 4 E CA 1.066 57.487 56.400 0.035 0.000 0.811 4 E CB -0.127 29.581 29.700 0.012 0.000 0.746 4 E HN 0.601 nan 8.360 nan 0.000 0.466 5 A N 1.072 123.916 122.820 0.040 0.000 1.986 5 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 5 A C 2.157 179.759 177.584 0.031 0.000 1.171 5 A CA 1.376 53.431 52.037 0.029 0.000 0.640 5 A CB -0.656 18.352 19.000 0.013 0.000 0.811 5 A HN 0.357 nan 8.150 nan 0.000 0.451 6 L N -2.368 118.882 121.223 0.045 0.000 2.056 6 L HA -0.126 4.212 4.340 -0.002 0.000 0.207 6 L C 2.486 179.389 176.870 0.056 0.000 1.078 6 L CA 1.575 56.439 54.840 0.040 0.000 0.749 6 L CB -0.548 41.538 42.059 0.044 0.000 0.901 6 L HN 0.533 nan 8.230 nan 0.000 0.433 7 F N 0.815 120.740 119.950 -0.042 0.000 2.146 7 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 7 F C 2.183 177.960 175.800 -0.038 0.000 1.096 7 F CA 1.403 59.371 58.000 -0.054 0.000 1.275 7 F CB -0.200 38.751 39.000 -0.082 0.000 1.008 7 F HN -0.137 nan 8.300 nan 0.000 0.480 8 L N -0.531 120.633 121.223 -0.099 0.000 2.017 8 L HA -0.241 4.097 4.340 -0.002 0.000 0.208 8 L C 2.429 179.209 176.870 -0.150 0.000 1.073 8 L CA 0.756 55.501 54.840 -0.158 0.000 0.745 8 L CB -0.921 41.130 42.059 -0.013 0.000 0.894 8 L HN 0.212 nan 8.230 nan 0.000 0.432 9 L N -0.516 120.650 121.223 -0.096 0.000 2.056 9 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 9 L C 2.324 179.123 176.870 -0.118 0.000 1.078 9 L CA 1.548 56.342 54.840 -0.077 0.000 0.749 9 L CB -0.886 41.146 42.059 -0.044 0.000 0.901 9 L HN 0.196 nan 8.230 nan 0.000 0.433 10 L N -1.301 119.826 121.223 -0.159 0.000 2.017 10 L HA -0.292 4.046 4.340 -0.002 0.000 0.208 10 L C 2.627 179.329 176.870 -0.280 0.000 1.073 10 L CA 1.625 56.354 54.840 -0.184 0.000 0.745 10 L CB -0.356 41.610 42.059 -0.155 0.000 0.894 10 L HN 0.421 nan 8.230 nan 0.000 0.432 11 H N -0.179 118.558 119.070 -0.556 0.000 2.352 11 H HA -0.252 4.302 4.556 -0.002 0.000 0.299 11 H C 2.027 177.165 175.328 -0.317 0.000 1.097 11 H CA 2.436 58.126 56.048 -0.598 0.000 1.311 11 H CB 0.017 29.253 29.762 -0.876 0.000 1.377 11 H HN 0.351 nan 8.280 nan 0.000 0.504 12 N N -0.292 118.311 118.700 -0.161 0.000 2.142 12 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 12 N C 1.901 177.328 175.510 -0.139 0.000 1.023 12 N CA 1.327 54.339 53.050 -0.064 0.000 0.852 12 N CB -0.127 38.384 38.487 0.041 0.000 0.998 12 N HN 0.396 nan 8.380 nan 0.000 0.424 13 E N 0.068 120.181 120.200 -0.145 0.000 2.106 13 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 13 E C 1.884 178.382 176.600 -0.169 0.000 0.984 13 E CA 1.232 57.556 56.400 -0.127 0.000 0.806 13 E CB -0.156 29.485 29.700 -0.098 0.000 0.750 13 E HN 0.442 nan 8.360 nan 0.000 0.458 14 M N -0.234 119.220 119.600 -0.243 0.000 2.117 14 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 14 M C 2.259 178.390 176.300 -0.281 0.000 1.065 14 M CA 1.688 56.838 55.300 -0.250 0.000 1.114 14 M CB -0.290 32.131 32.600 -0.299 0.000 1.361 14 M HN 0.228 nan 8.290 nan 0.000 0.408 15 V N -2.196 117.468 119.914 -0.417 0.000 2.453 15 V HA -0.054 4.065 4.120 -0.002 0.000 0.247 15 V C 1.290 177.193 176.094 -0.318 0.000 1.048 15 V CA 1.203 63.228 62.300 -0.459 0.000 1.049 15 V CB -1.273 30.056 31.823 -0.823 0.000 0.672 15 V HN 0.453 nan 8.190 nan 0.000 0.457 16 S N 1.018 116.578 115.700 -0.232 0.000 2.642 16 S HA 0.633 5.101 4.470 -0.002 0.000 0.309 16 S C 0.537 175.080 174.600 -0.095 0.000 1.125 16 S CA 0.137 58.264 58.200 -0.121 0.000 1.055 16 S CB -0.433 62.736 63.200 -0.051 0.000 1.157 16 S HN 2.049 nan 8.310 nan 0.000 0.513 25 G N 1.455 110.256 108.800 0.001 0.000 2.675 25 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 25 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 25 G C -0.120 174.781 174.900 0.002 0.000 1.215 25 G CA -0.049 45.052 45.100 0.001 0.000 0.777 25 G HN 0.122 nan 8.290 nan 0.000 0.638 26 E N -0.251 119.951 120.200 0.003 0.000 2.130 26 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 26 E C 2.641 179.243 176.600 0.004 0.000 0.998 26 E CA 1.732 58.135 56.400 0.004 0.000 0.806 26 E CB -0.044 29.658 29.700 0.004 0.000 0.738 26 E HN 0.449 nan 8.360 nan 0.000 0.459 27 V N 0.901 120.817 119.914 0.003 0.000 2.270 27 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 27 V C 2.309 178.405 176.094 0.003 0.000 1.043 27 V CA 1.941 64.243 62.300 0.003 0.000 1.014 27 V CB -0.463 31.361 31.823 0.002 0.000 0.645 27 V HN 0.174 nan 8.190 nan 0.000 0.447 28 E N 1.029 121.230 120.200 0.002 0.000 2.058 28 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 28 E C 2.053 178.653 176.600 0.001 0.000 0.997 28 E CA 1.704 58.104 56.400 0.001 0.000 0.801 28 E CB -0.468 29.232 29.700 -0.001 0.000 0.746 28 E HN 0.523 nan 8.360 nan 0.000 0.450 29 N N -0.180 118.520 118.700 0.001 0.000 2.104 29 N HA -0.129 4.609 4.740 -0.002 0.000 0.190 29 N C 1.794 177.307 175.510 0.005 0.000 1.024 29 N CA 1.440 54.490 53.050 0.000 0.000 0.853 29 N CB -0.820 37.668 38.487 0.002 0.000 1.008 29 N HN 0.357 nan 8.380 nan 0.000 0.424 30 G N 1.144 109.948 108.800 0.007 0.000 2.446 30 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 30 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 30 G C 1.734 176.641 174.900 0.012 0.000 1.168 30 G CA 0.497 45.603 45.100 0.011 0.000 0.771 30 G HN 0.307 nan 8.290 nan 0.000 0.551 31 R N -0.733 119.772 120.500 0.009 0.000 2.105 31 R HA -0.082 4.256 4.340 -0.002 0.000 0.239 31 R C 2.708 179.016 176.300 0.013 0.000 1.135 31 R CA 1.324 57.429 56.100 0.010 0.000 0.967 31 R CB -0.595 29.709 30.300 0.006 0.000 0.861 31 R HN 0.412 nan 8.270 nan 0.000 0.442 32 C N 0.353 119.658 119.300 0.008 0.000 2.432 32 C HA -0.074 4.385 4.460 -0.002 0.000 0.277 32 C C 2.568 177.569 174.990 0.018 0.000 1.249 32 C CA 0.205 59.226 59.018 0.005 0.000 1.725 32 C CB -0.691 27.043 27.740 -0.010 0.000 2.028 32 C HN 0.416 nan 8.230 nan 0.000 0.477 33 I N 1.217 121.801 120.570 0.022 0.000 2.163 33 I HA -0.170 3.999 4.170 -0.002 0.000 0.243 33 I C 2.508 178.661 176.117 0.060 0.000 1.085 33 I CA 1.887 63.212 61.300 0.042 0.000 1.347 33 I CB -1.899 36.124 38.000 0.040 0.000 1.044 33 I HN 0.339 nan 8.210 nan 0.000 0.408 34 T N 0.868 115.448 114.554 0.044 0.000 2.788 34 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 34 T C 1.952 176.685 174.700 0.055 0.000 1.044 34 T CA 1.294 63.419 62.100 0.041 0.000 1.139 34 T CB -0.112 68.768 68.868 0.021 0.000 0.867 34 T HN 0.336 nan 8.240 nan 0.000 0.454 35 K N 0.633 121.066 120.400 0.055 0.000 2.057 35 K HA 0.084 4.402 4.320 -0.002 0.000 0.206 35 K C 2.254 178.925 176.600 0.119 0.000 1.050 35 K CA 0.886 57.215 56.287 0.070 0.000 0.935 35 K CB -0.327 32.203 32.500 0.050 0.000 0.715 35 K HN 0.252 nan 8.250 nan 0.000 0.439 36 L N 1.117 122.417 121.223 0.127 0.000 2.012 36 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 36 L C 2.753 179.791 176.870 0.281 0.000 1.073 36 L CA 1.248 56.220 54.840 0.221 0.000 0.748 36 L CB -0.400 41.761 42.059 0.170 0.000 0.891 36 L HN 0.284 nan 8.230 nan 0.000 0.431 37 E N 0.665 120.979 120.200 0.188 0.000 2.051 37 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 37 E C 1.811 178.492 176.600 0.135 0.000 0.991 37 E CA 1.571 58.065 56.400 0.156 0.000 0.799 37 E CB -0.194 29.579 29.700 0.121 0.000 0.748 37 E HN 0.583 nan 8.360 nan 0.000 0.449 38 N N -0.300 118.471 118.700 0.117 0.000 2.166 38 N HA -0.145 4.594 4.740 -0.002 0.000 0.186 38 N C 2.132 177.748 175.510 0.177 0.000 1.019 38 N CA 1.200 54.318 53.050 0.114 0.000 0.856 38 N CB -0.109 38.413 38.487 0.059 0.000 0.993 38 N HN 0.202 nan 8.380 nan 0.000 0.426 39 M N 0.400 120.117 119.600 0.195 0.000 2.132 39 M HA -0.069 4.410 4.480 -0.002 0.000 0.263 39 M C 2.485 178.863 176.300 0.130 0.000 1.065 39 M CA 1.342 56.794 55.300 0.252 0.000 1.122 39 M CB -0.517 32.314 32.600 0.385 0.000 1.365 39 M HN 0.229 nan 8.290 nan 0.000 0.411 40 G N 0.006 108.704 108.800 -0.170 0.000 2.469 40 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 40 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 40 G C 1.353 176.106 174.900 -0.244 0.000 1.150 40 G CA 0.755 45.380 45.100 -0.791 0.000 0.763 40 G HN 0.415 nan 8.290 nan 0.000 0.561 41 F N 1.614 121.480 119.950 -0.140 0.000 2.095 41 F HA -0.077 4.448 4.527 -0.003 0.000 0.298 41 F C 2.792 178.572 175.800 -0.034 0.000 1.104 41 F CA 1.647 59.610 58.000 -0.062 0.000 1.232 41 F CB 0.084 39.070 39.000 -0.023 0.000 0.987 41 F HN -0.064 nan 8.300 nan 0.000 0.475 42 R N 0.214 120.795 120.500 0.135 0.000 2.092 42 R HA -0.068 4.270 4.340 -0.002 0.000 0.231 42 R C 2.307 178.600 176.300 -0.011 0.000 1.119 42 R CA 1.322 57.462 56.100 0.067 0.000 0.970 42 R CB -1.343 29.047 30.300 0.148 0.000 0.864 42 R HN 0.307 nan 8.270 nan 0.000 0.440 43 V N 0.157 120.071 119.914 -0.001 0.000 2.307 43 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 43 V C 2.445 178.533 176.094 -0.009 0.000 1.045 43 V CA 2.001 64.315 62.300 0.024 0.000 1.024 43 V CB -1.095 30.788 31.823 0.100 0.000 0.651 43 V HN 0.412 nan 8.190 nan 0.000 0.449 44 G N -0.930 107.832 108.800 -0.063 0.000 2.476 44 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 44 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 44 G C 1.482 176.360 174.900 -0.036 0.000 1.164 44 G CA 0.964 46.085 45.100 0.033 0.000 0.768 44 G HN 0.538 nan 8.290 nan 0.000 0.560 45 Q N -0.102 119.566 119.800 -0.221 0.000 2.077 45 Q HA -0.095 4.244 4.340 -0.002 0.000 0.206 45 Q C 2.871 178.846 176.000 -0.041 0.000 0.989 45 Q CA 1.327 57.014 55.803 -0.194 0.000 0.853 45 Q CB -0.471 28.106 28.738 -0.268 0.000 0.907 45 Q HN 0.478 nan 8.270 nan 0.000 0.418 46 G N 0.523 109.318 108.800 -0.007 0.000 2.422 46 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 46 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 46 G C 1.407 176.357 174.900 0.084 0.000 1.140 46 G CA 0.254 45.370 45.100 0.026 0.000 0.775 46 G HN 0.142 nan 8.290 nan 0.000 0.545 47 L N 0.365 121.692 121.223 0.173 0.000 2.017 47 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 47 L C 2.766 180.013 176.870 0.629 0.000 1.073 47 L CA 0.523 55.621 54.840 0.430 0.000 0.745 47 L CB -0.339 41.948 42.059 0.380 0.000 0.894 47 L HN 0.103 nan 8.230 nan 0.000 0.432 48 I N 0.058 120.858 120.570 0.384 0.000 2.226 48 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 48 I C 2.523 178.757 176.117 0.195 0.000 1.100 48 I CA 1.429 62.906 61.300 0.294 0.000 1.374 48 I CB -1.073 36.976 38.000 0.083 0.000 1.057 48 I HN 0.417 nan 8.210 nan 0.000 0.413 49 E N 0.621 120.885 120.200 0.107 0.000 2.118 49 E HA -0.290 4.059 4.350 -0.002 0.000 0.195 49 E C 2.341 178.955 176.600 0.024 0.000 0.992 49 E CA 1.425 57.851 56.400 0.044 0.000 0.804 49 E CB 0.105 29.813 29.700 0.013 0.000 0.741 49 E HN 0.209 nan 8.360 nan 0.000 0.458 50 R N -0.646 119.846 120.500 -0.013 0.000 2.066 50 R HA -0.005 4.333 4.340 -0.002 0.000 0.224 50 R C 1.846 178.042 176.300 -0.173 0.000 1.122 50 R CA 1.323 57.323 56.100 -0.168 0.000 0.974 50 R CB -0.459 29.625 30.300 -0.361 0.000 0.871 50 R HN 0.122 nan 8.270 nan 0.000 0.435 51 F N 0.347 120.336 119.950 0.065 0.000 2.025 51 F HA 0.021 4.547 4.527 -0.003 0.000 0.291 51 F C 1.217 177.095 175.800 0.129 0.000 1.150 51 F CA 1.376 59.441 58.000 0.107 0.000 1.166 51 F CB -1.019 38.085 39.000 0.173 0.000 0.995 51 F HN -0.025 nan 8.300 nan 0.000 0.474 52 T N 0.465 115.247 114.554 0.380 0.000 2.723 52 T HA 0.308 4.657 4.350 -0.002 0.000 0.297 52 T C -0.254 174.528 174.700 0.136 0.000 0.925 52 T CA -0.848 61.399 62.100 0.244 0.000 1.030 52 T CB 0.464 69.434 68.868 0.171 0.000 0.905 52 T HN 0.029 nan 8.240 nan 0.000 0.502 59 K N 0.693 121.145 120.400 0.086 0.000 2.504 59 K HA 0.128 4.447 4.320 -0.002 0.000 0.199 59 K C -0.295 176.345 176.600 0.066 0.000 1.028 59 K CA 0.289 56.611 56.287 0.057 0.000 1.164 59 K CB 0.262 32.776 32.500 0.023 0.000 0.877 59 K HN 0.352 nan 8.250 nan 0.000 0.508 60 D N -0.298 120.157 120.400 0.092 0.000 2.706 60 D HA -0.035 4.603 4.640 -0.002 0.000 0.227 60 D C -0.038 176.304 176.300 0.070 0.000 1.233 60 D CA -0.219 53.828 54.000 0.078 0.000 0.768 60 D CB 1.535 42.383 40.800 0.081 0.000 1.490 60 D HN 0.002 nan 8.370 nan 0.000 0.458 61 E N 2.234 122.467 120.200 0.054 0.000 2.051 61 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 61 E C 1.707 178.306 176.600 -0.001 0.000 0.991 61 E CA 0.900 57.312 56.400 0.020 0.000 0.799 61 E CB 0.151 29.890 29.700 0.066 0.000 0.748 61 E HN 0.490 nan 8.360 nan 0.000 0.449 62 L N 0.945 122.217 121.223 0.081 0.000 2.079 62 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 62 L C 2.219 179.125 176.870 0.059 0.000 1.081 62 L CA 1.376 56.271 54.840 0.092 0.000 0.752 62 L CB -0.413 41.741 42.059 0.158 0.000 0.896 62 L HN 0.165 nan 8.230 nan 0.000 0.433 63 D N 0.119 120.574 120.400 0.091 0.000 2.117 63 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 63 D C 2.256 178.662 176.300 0.177 0.000 0.987 63 D CA 1.138 55.229 54.000 0.152 0.000 0.829 63 D CB -0.041 40.874 40.800 0.192 0.000 0.961 63 D HN 0.268 nan 8.370 nan 0.000 0.460 64 I N 0.174 120.776 120.570 0.052 0.000 2.226 64 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 64 I C 2.098 178.162 176.117 -0.088 0.000 1.100 64 I CA 0.682 61.909 61.300 -0.122 0.000 1.374 64 I CB -0.109 37.727 38.000 -0.274 0.000 1.057 64 I HN 0.020 nan 8.210 nan 0.000 0.413 65 M N 0.352 119.853 119.600 -0.166 0.000 2.175 65 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 65 M C 2.169 178.417 176.300 -0.086 0.000 1.063 65 M CA 1.649 56.801 55.300 -0.245 0.000 1.119 65 M CB -1.105 31.157 32.600 -0.563 0.000 1.377 65 M HN 0.143 nan 8.290 nan 0.000 0.415 66 K N -0.615 119.788 120.400 0.005 0.000 2.057 66 K HA -0.173 4.145 4.320 -0.002 0.000 0.207 66 K C 1.928 178.594 176.600 0.110 0.000 1.049 66 K CA 1.384 57.706 56.287 0.059 0.000 0.931 66 K CB -0.418 32.136 32.500 0.091 0.000 0.714 66 K HN 0.193 nan 8.250 nan 0.000 0.440 67 F N 1.939 121.915 119.950 0.044 0.000 2.102 67 F HA -0.238 4.287 4.527 -0.002 0.000 0.298 67 F C 1.864 177.702 175.800 0.065 0.000 1.105 67 F CA 1.227 59.283 58.000 0.093 0.000 1.239 67 F CB -0.056 39.049 39.000 0.175 0.000 0.991 67 F HN -0.123 nan 8.300 nan 0.000 0.474 68 I N 0.348 120.985 120.570 0.111 0.000 2.151 68 I HA -0.377 3.792 4.170 -0.002 0.000 0.243 68 I C 2.651 178.821 176.117 0.087 0.000 1.080 68 I CA 1.480 62.801 61.300 0.034 0.000 1.339 68 I CB -1.947 36.007 38.000 -0.078 0.000 1.039 68 I HN 0.325 nan 8.210 nan 0.000 0.409 69 C N 0.419 119.706 119.300 -0.021 0.000 2.435 69 C HA -0.111 4.348 4.460 -0.002 0.000 0.279 69 C C 2.660 177.644 174.990 -0.009 0.000 1.321 69 C CA 0.658 59.629 59.018 -0.077 0.000 1.752 69 C CB -0.777 26.897 27.740 -0.111 0.000 1.959 69 C HN 0.480 nan 8.230 nan 0.000 0.500 70 K N 0.935 121.313 120.400 -0.038 0.000 2.312 70 K HA 0.045 4.364 4.320 -0.002 0.000 0.223 70 K C 1.526 178.053 176.600 -0.123 0.000 1.043 70 K CA 1.012 57.269 56.287 -0.049 0.000 0.981 70 K CB -0.416 32.062 32.500 -0.037 0.000 1.142 70 K HN 0.165 nan 8.250 nan 0.000 0.463 71 D N 0.921 121.126 120.400 -0.325 0.000 2.104 71 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 71 D C 1.687 177.691 176.300 -0.493 0.000 0.994 71 D CA 1.160 54.889 54.000 -0.453 0.000 0.830 71 D CB -0.233 40.153 40.800 -0.690 0.000 0.959 71 D HN 0.073 nan 8.370 nan 0.000 0.452 72 F N 0.039 119.543 119.950 -0.744 0.000 2.075 72 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 72 F C 2.138 177.794 175.800 -0.240 0.000 1.113 72 F CA 1.331 59.037 58.000 -0.491 0.000 1.218 72 F CB -0.286 38.536 39.000 -0.297 0.000 0.984 72 F HN 0.059 nan 8.300 nan 0.000 0.472 73 W N 0.902 122.120 121.300 -0.137 0.000 2.350 73 W HA -0.230 4.430 4.660 -0.000 0.000 0.289 73 W C 2.133 178.569 176.519 -0.138 0.000 1.215 73 W CA 2.022 59.335 57.345 -0.054 0.000 1.236 73 W CB -0.522 28.988 29.460 0.083 0.000 1.130 73 W HN 0.025 nan 8.180 nan 0.000 0.541 74 T N -0.342 114.197 114.554 -0.026 0.000 2.777 74 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 74 T C 1.588 176.128 174.700 -0.266 0.000 1.040 74 T CA 2.087 64.128 62.100 -0.099 0.000 1.141 74 T CB -0.661 68.163 68.868 -0.074 0.000 0.868 74 T HN 0.022 nan 8.240 nan 0.000 0.444 75 T N 1.887 116.175 114.554 -0.443 0.000 2.720 75 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 75 T C 2.134 176.467 174.700 -0.611 0.000 1.037 75 T CA 1.239 63.000 62.100 -0.566 0.000 1.144 75 T CB -0.430 67.789 68.868 -1.081 0.000 0.864 75 T HN 0.189 nan 8.240 nan 0.000 0.444 76 V N -0.442 118.950 119.914 -0.870 0.000 2.374 76 V HA 0.122 4.241 4.120 -0.002 0.000 0.241 76 V C 1.611 177.047 176.094 -1.095 0.000 1.034 76 V CA 1.328 62.919 62.300 -1.183 0.000 1.037 76 V CB -0.442 30.338 31.823 -1.739 0.000 0.682 76 V HN 0.446 nan 8.190 nan 0.000 0.463 77 F N -0.325 119.325 119.950 -0.500 0.000 2.682 77 F HA 0.337 4.862 4.527 -0.003 0.000 0.308 77 F C 1.013 176.701 175.800 -0.188 0.000 1.093 77 F CA -0.384 57.397 58.000 -0.366 0.000 1.244 77 F CB 0.403 39.103 39.000 -0.500 0.000 1.052 77 F HN -0.050 nan 8.300 nan 0.000 0.573 78 K N 0.848 121.205 120.400 -0.071 0.000 3.209 78 K HA -0.241 4.077 4.320 -0.002 0.000 0.289 78 K C -0.398 176.229 176.600 0.046 0.000 1.191 78 K CA 0.968 57.239 56.287 -0.027 0.000 0.851 78 K CB -2.477 30.008 32.500 -0.024 0.000 1.242 78 K HN 0.624 nan 8.250 nan 0.000 0.480 79 K N -1.101 119.372 120.400 0.121 0.000 2.555 79 K HA 0.459 4.778 4.320 -0.002 0.000 0.279 79 K C -0.885 175.886 176.600 0.286 0.000 0.986 79 K CA -1.130 55.261 56.287 0.172 0.000 0.880 79 K CB 1.382 33.993 32.500 0.186 0.000 1.474 79 K HN -0.042 nan 8.250 nan 0.000 0.433 80 Q N 0.811 120.730 119.800 0.200 0.000 2.256 80 Q HA 0.331 4.669 4.340 -0.002 0.000 0.232 80 Q C 0.018 176.069 176.000 0.085 0.000 0.965 80 Q CA -0.999 54.901 55.803 0.162 0.000 0.908 80 Q CB 0.860 29.633 28.738 0.057 0.000 1.209 80 Q HN 0.386 nan 8.270 nan 0.000 0.489 81 I N 2.218 122.680 120.570 -0.180 0.000 2.710 81 I HA -0.162 4.006 4.170 -0.002 0.000 0.286 81 I C 0.901 176.926 176.117 -0.153 0.000 1.181 81 I CA 0.778 61.836 61.300 -0.403 0.000 1.430 81 I CB 0.457 38.098 38.000 -0.599 0.000 1.367 81 I HN 0.745 nan 8.210 nan 0.000 0.577 82 D N 4.005 124.340 120.400 -0.109 0.000 2.194 82 D HA -0.049 4.590 4.640 -0.002 0.000 0.204 82 D C 0.641 176.914 176.300 -0.046 0.000 0.964 82 D CA 1.289 55.263 54.000 -0.042 0.000 0.846 82 D CB 0.382 41.176 40.800 -0.009 0.000 0.962 82 D HN 0.478 nan 8.370 nan 0.000 0.490 83 N N 0.236 118.895 118.700 -0.068 0.000 2.425 83 N HA 0.192 4.931 4.740 -0.002 0.000 0.289 83 N C -1.812 173.662 175.510 -0.059 0.000 1.074 83 N CA -0.324 52.697 53.050 -0.049 0.000 0.905 83 N CB 2.125 40.592 38.487 -0.033 0.000 1.586 83 N HN -0.043 nan 8.380 nan 0.000 0.490 84 L N 3.329 124.530 121.223 -0.037 0.000 2.313 84 L HA 0.575 4.914 4.340 -0.002 0.000 0.283 84 L C -0.435 176.438 176.870 0.006 0.000 1.013 84 L CA -0.524 54.309 54.840 -0.012 0.000 0.816 84 L CB 0.947 43.007 42.059 0.002 0.000 1.236 84 L HN 0.497 nan 8.230 nan 0.000 0.419 85 R N 2.113 122.619 120.500 0.010 0.000 2.807 85 R HA 0.632 4.971 4.340 -0.002 0.000 0.276 85 R C -1.061 175.186 176.300 -0.089 0.000 0.979 85 R CA -0.631 55.447 56.100 -0.037 0.000 0.928 85 R CB 2.507 32.778 30.300 -0.048 0.000 1.191 85 R HN 0.502 nan 8.270 nan 0.000 0.471 86 T N -0.146 114.264 114.554 -0.240 0.000 2.883 86 T HA 0.176 4.525 4.350 -0.002 0.000 0.301 86 T C -0.258 174.183 174.700 -0.432 0.000 1.158 86 T CA -0.752 61.039 62.100 -0.515 0.000 1.007 86 T CB 1.069 69.426 68.868 -0.853 0.000 1.186 86 T HN 0.770 nan 8.240 nan 0.000 0.499 87 N N 1.310 119.765 118.700 -0.408 0.000 2.280 87 N HA 0.090 4.829 4.740 -0.002 0.000 0.192 87 N C 0.444 175.860 175.510 -0.157 0.000 1.109 87 N CA 0.354 53.265 53.050 -0.232 0.000 0.855 87 N CB -0.694 37.708 38.487 -0.142 0.000 0.974 87 N HN 0.941 nan 8.380 nan 0.000 0.482 88 H N -1.090 117.850 119.070 -0.217 0.000 3.047 88 H HA -0.165 4.390 4.556 -0.002 0.000 0.263 88 H C -0.187 175.080 175.328 -0.101 0.000 1.168 88 H CA 1.361 57.323 56.048 -0.144 0.000 1.152 88 H CB -1.494 28.221 29.762 -0.078 0.000 1.278 88 H HN 0.467 nan 8.280 nan 0.000 0.339 89 Q N -0.682 119.089 119.800 -0.048 0.000 2.112 89 Q HA 0.299 4.638 4.340 -0.002 0.000 0.222 89 Q C 1.330 177.306 176.000 -0.039 0.000 0.798 89 Q CA 0.408 56.197 55.803 -0.024 0.000 1.060 89 Q CB 1.863 30.588 28.738 -0.021 0.000 1.184 89 Q HN 0.552 nan 8.270 nan 0.000 0.475 90 G N 1.177 109.927 108.800 -0.083 0.000 2.168 90 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.197 90 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.197 90 G C -0.062 174.820 174.900 -0.030 0.000 0.997 90 G CA -0.525 44.566 45.100 -0.014 0.000 0.658 90 G HN 0.263 nan 8.290 nan 0.000 0.513 91 I N 0.704 121.169 120.570 -0.175 0.000 2.406 91 I HA 0.579 4.748 4.170 -0.002 0.000 0.290 91 I C -0.422 175.507 176.117 -0.314 0.000 0.999 91 I CA -1.237 59.989 61.300 -0.122 0.000 1.124 91 I CB 1.390 39.341 38.000 -0.081 0.000 1.289 91 I HN 0.003 nan 8.210 nan 0.000 0.441 92 Y N 4.570 124.845 120.300 -0.040 0.000 2.509 92 Y HA 0.634 5.182 4.550 -0.002 0.000 0.341 92 Y C -0.169 175.708 175.900 -0.038 0.000 1.038 92 Y CA -0.956 57.112 58.100 -0.053 0.000 1.089 92 Y CB 2.137 40.565 38.460 -0.053 0.000 1.241 92 Y HN 0.124 nan 8.280 nan 0.000 0.468 93 V N 4.291 124.264 119.914 0.097 0.000 2.483 93 V HA 0.378 4.497 4.120 -0.002 0.000 0.297 93 V C -1.087 175.025 176.094 0.030 0.000 1.027 93 V CA -0.756 61.573 62.300 0.048 0.000 0.855 93 V CB 1.436 33.258 31.823 -0.001 0.000 0.995 93 V HN 0.426 nan 8.190 nan 0.000 0.424 94 L N 4.621 125.859 121.223 0.025 0.000 2.287 94 L HA 0.559 4.897 4.340 -0.002 0.000 0.287 94 L C -0.042 176.804 176.870 -0.040 0.000 1.022 94 L CA 0.181 54.981 54.840 -0.066 0.000 0.814 94 L CB 1.399 43.351 42.059 -0.178 0.000 1.217 94 L HN 0.692 nan 8.230 nan 0.000 0.420 95 Q N 2.417 122.164 119.800 -0.089 0.000 2.307 95 Q HA 0.340 4.678 4.340 -0.002 0.000 0.262 95 Q C -1.385 174.574 176.000 -0.068 0.000 0.961 95 Q CA -0.575 55.197 55.803 -0.052 0.000 0.882 95 Q CB 1.571 30.284 28.738 -0.041 0.000 1.264 95 Q HN 0.532 nan 8.270 nan 0.000 0.446 96 D N 3.204 123.618 120.400 0.023 0.000 2.440 96 D HA 0.178 4.817 4.640 -0.002 0.000 0.239 96 D C -0.075 176.301 176.300 0.126 0.000 1.084 96 D CA -0.401 53.667 54.000 0.113 0.000 0.843 96 D CB 1.108 42.122 40.800 0.357 0.000 1.097 96 D HN 0.565 nan 8.370 nan 0.000 0.531 97 N N 2.733 121.487 118.700 0.090 0.000 2.520 97 N HA -0.057 4.682 4.740 -0.002 0.000 0.185 97 N C 0.201 175.763 175.510 0.088 0.000 1.068 97 N CA 0.716 53.807 53.050 0.068 0.000 0.911 97 N CB 0.139 38.653 38.487 0.045 0.000 0.961 97 N HN 0.595 nan 8.380 nan 0.000 0.446 98 K N 0.285 120.763 120.400 0.130 0.000 3.088 98 K HA 0.171 4.489 4.320 -0.002 0.000 0.193 98 K C -1.087 175.605 176.600 0.154 0.000 1.176 98 K CA -0.682 55.674 56.287 0.115 0.000 0.907 98 K CB -1.003 31.539 32.500 0.070 0.000 1.139 98 K HN 0.056 nan 8.250 nan 0.000 0.597 99 F N 2.875 122.845 119.950 0.033 0.000 2.571 99 F HA 0.198 4.724 4.527 -0.001 0.000 0.384 99 F C 1.447 177.221 175.800 -0.044 0.000 1.058 99 F CA -0.384 57.620 58.000 0.005 0.000 1.200 99 F CB 0.926 39.970 39.000 0.074 0.000 1.077 99 F HN 0.510 nan 8.300 nan 0.000 0.558 100 R N 4.433 124.499 120.500 -0.723 0.000 2.148 100 R HA -0.081 4.258 4.340 -0.002 0.000 0.227 100 R C 1.685 177.713 176.300 -0.453 0.000 1.103 100 R CA 1.208 57.037 56.100 -0.452 0.000 0.983 100 R CB -0.196 29.948 30.300 -0.260 0.000 0.874 100 R HN 0.652 nan 8.270 nan 0.000 0.451 101 L N 0.529 121.248 121.223 -0.839 0.000 2.599 101 L HA 0.004 4.342 4.340 -0.002 0.000 0.230 101 L C 1.861 178.688 176.870 -0.072 0.000 1.141 101 L CA 0.304 54.931 54.840 -0.354 0.000 0.877 101 L CB -0.087 41.771 42.059 -0.335 0.000 1.009 101 L HN 0.183 nan 8.230 nan 0.000 0.447 102 L N -1.101 120.061 121.223 -0.101 0.000 2.189 102 L HA 0.122 4.461 4.340 -0.002 0.000 0.199 102 L C 1.057 177.850 176.870 -0.129 0.000 1.074 102 L CA 0.964 55.749 54.840 -0.091 0.000 0.783 102 L CB 0.037 42.127 42.059 0.052 0.000 0.955 102 L HN 0.395 nan 8.230 nan 0.000 0.460 116 S N 0.510 116.308 115.700 0.163 0.000 2.370 116 S HA -0.225 4.244 4.470 -0.002 0.000 0.226 116 S C 1.914 176.608 174.600 0.157 0.000 1.033 116 S CA 2.185 60.458 58.200 0.122 0.000 1.011 116 S CB -0.402 62.840 63.200 0.070 0.000 0.852 116 S HN 0.480 nan 8.310 nan 0.000 0.457 117 K N -0.749 119.730 120.400 0.131 0.000 2.173 117 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 117 K C 1.561 178.178 176.600 0.028 0.000 1.046 117 K CA 1.991 58.289 56.287 0.018 0.000 0.929 117 K CB -0.315 32.106 32.500 -0.132 0.000 0.720 117 K HN 0.576 nan 8.250 nan 0.000 0.453 118 Y N -0.081 120.334 120.300 0.191 0.000 2.546 118 Y HA 0.002 4.550 4.550 -0.003 0.000 0.287 118 Y C 1.490 177.696 175.900 0.511 0.000 1.158 118 Y CA 0.481 58.784 58.100 0.339 0.000 1.307 118 Y CB 0.260 38.899 38.460 0.298 0.000 1.036 118 Y HN -0.010 nan 8.280 nan 0.000 0.532 119 L N -1.971 119.538 121.223 0.477 0.000 2.590 119 L HA 0.227 4.566 4.340 -0.002 0.000 0.227 119 L C 2.365 179.502 176.870 0.446 0.000 1.099 119 L CA 0.453 55.552 54.840 0.430 0.000 0.872 119 L CB -0.402 41.725 42.059 0.114 0.000 1.088 119 L HN 0.094 nan 8.230 nan 0.000 0.479 120 A N 0.984 124.023 122.820 0.365 0.000 1.858 120 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 120 A C 2.141 179.957 177.584 0.387 0.000 1.190 120 A CA 1.567 53.788 52.037 0.307 0.000 0.617 120 A CB -0.805 18.322 19.000 0.212 0.000 0.827 120 A HN 0.376 nan 8.150 nan 0.000 0.443 121 F N 1.392 121.543 119.950 0.335 0.000 2.120 121 F HA -0.198 4.329 4.527 0.000 0.000 0.300 121 F C 2.436 178.455 175.800 0.365 0.000 1.095 121 F CA 2.361 60.574 58.000 0.356 0.000 1.249 121 F CB -0.486 38.801 39.000 0.479 0.000 0.995 121 F HN 0.215 nan 8.300 nan 0.000 0.480 122 T N -0.630 114.260 114.554 0.561 0.000 2.857 122 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 122 T C 2.149 177.013 174.700 0.272 0.000 1.048 122 T CA 1.334 63.690 62.100 0.426 0.000 1.139 122 T CB -0.939 68.308 68.868 0.632 0.000 0.874 122 T HN 0.406 nan 8.240 nan 0.000 0.455 123 C N 1.501 121.026 119.300 0.375 0.000 2.401 123 C HA -0.060 4.399 4.460 -0.002 0.000 0.276 123 C C 3.057 178.157 174.990 0.184 0.000 1.233 123 C CA 0.774 59.975 59.018 0.305 0.000 1.753 123 C CB -1.489 26.426 27.740 0.291 0.000 2.029 123 C HN 0.725 nan 8.230 nan 0.000 0.478 124 G N -0.117 108.764 108.800 0.135 0.000 2.402 124 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.216 124 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.216 124 G C 1.560 176.469 174.900 0.014 0.000 1.162 124 G CA 0.418 45.577 45.100 0.099 0.000 0.777 124 G HN 0.522 nan 8.290 nan 0.000 0.539 125 L N 0.094 121.268 121.223 -0.081 0.000 1.990 125 L HA -0.154 4.185 4.340 -0.002 0.000 0.213 125 L C 2.898 179.812 176.870 0.073 0.000 1.072 125 L CA 1.189 56.027 54.840 -0.002 0.000 0.755 125 L CB -0.394 41.700 42.059 0.060 0.000 0.889 125 L HN 0.227 nan 8.230 nan 0.000 0.432 126 I N -0.832 119.787 120.570 0.080 0.000 2.179 126 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 126 I C 2.835 178.890 176.117 -0.102 0.000 1.088 126 I CA 1.247 62.523 61.300 -0.040 0.000 1.357 126 I CB -0.371 37.660 38.000 0.051 0.000 1.051 126 I HN 0.234 nan 8.210 nan 0.000 0.409 127 R N 1.100 121.616 120.500 0.027 0.000 2.081 127 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 127 R C 2.311 178.619 176.300 0.014 0.000 1.131 127 R CA 1.781 57.944 56.100 0.105 0.000 0.960 127 R CB -0.540 29.915 30.300 0.258 0.000 0.856 127 R HN 0.427 nan 8.270 nan 0.000 0.436 128 G N -0.765 107.905 108.800 -0.216 0.000 2.402 128 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 128 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 128 G C 1.440 176.038 174.900 -0.503 0.000 1.162 128 G CA 0.644 45.233 45.100 -0.852 0.000 0.777 128 G HN 0.509 nan 8.290 nan 0.000 0.539 129 G N 1.086 109.654 108.800 -0.387 0.000 2.459 129 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 129 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 129 G C 1.820 176.482 174.900 -0.397 0.000 1.183 129 G CA 0.824 45.645 45.100 -0.466 0.000 0.776 129 G HN 0.408 nan 8.290 nan 0.000 0.552 130 L N 0.591 121.604 121.223 -0.351 0.000 2.042 130 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 130 L C 3.123 179.880 176.870 -0.189 0.000 1.076 130 L CA 1.368 56.054 54.840 -0.257 0.000 0.749 130 L CB -0.496 41.456 42.059 -0.179 0.000 0.893 130 L HN 0.365 nan 8.230 nan 0.000 0.432 131 S N 0.299 115.912 115.700 -0.145 0.000 2.359 131 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 131 S C 1.770 176.303 174.600 -0.112 0.000 1.035 131 S CA 1.935 60.095 58.200 -0.066 0.000 1.018 131 S CB -0.253 62.966 63.200 0.031 0.000 0.876 131 S HN 0.425 nan 8.310 nan 0.000 0.448 132 N N 0.838 119.429 118.700 -0.182 0.000 2.364 132 N HA 0.083 4.822 4.740 -0.002 0.000 0.183 132 N C 1.132 176.544 175.510 -0.162 0.000 1.022 132 N CA 0.701 53.662 53.050 -0.148 0.000 0.883 132 N CB -0.247 38.154 38.487 -0.144 0.000 0.965 132 N HN 0.440 nan 8.380 nan 0.000 0.438 133 L N -1.531 119.554 121.223 -0.231 0.000 2.628 133 L HA 0.283 4.622 4.340 -0.002 0.000 0.229 133 L C 0.968 177.716 176.870 -0.203 0.000 1.137 133 L CA 0.094 54.754 54.840 -0.300 0.000 0.909 133 L CB -0.006 41.734 42.059 -0.531 0.000 1.137 133 L HN 0.190 nan 8.230 nan 0.000 0.470 134 G N 0.802 109.525 108.800 -0.129 0.000 2.134 134 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.209 134 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.209 134 G C -0.016 174.849 174.900 -0.059 0.000 0.993 134 G CA -0.480 44.575 45.100 -0.074 0.000 0.669 134 G HN 0.241 nan 8.290 nan 0.000 0.519 135 I N 0.717 121.243 120.570 -0.072 0.000 2.418 135 I HA 0.373 4.542 4.170 -0.002 0.000 0.287 135 I C 0.273 176.382 176.117 -0.013 0.000 1.008 135 I CA -0.866 60.404 61.300 -0.049 0.000 1.104 135 I CB 1.868 39.817 38.000 -0.084 0.000 1.264 135 I HN 0.048 nan 8.210 nan 0.000 0.438 136 K N 5.255 125.662 120.400 0.012 0.000 2.205 136 K HA 0.565 4.884 4.320 -0.002 0.000 0.279 136 K C -0.455 176.166 176.600 0.035 0.000 1.027 136 K CA -0.186 56.123 56.287 0.037 0.000 0.932 136 K CB 1.078 33.596 32.500 0.031 0.000 1.032 136 K HN 0.773 nan 8.250 nan 0.000 0.466 137 S N 3.204 118.934 115.700 0.050 0.000 2.596 137 S HA 0.538 5.007 4.470 -0.002 0.000 0.270 137 S C -0.748 173.885 174.600 0.054 0.000 1.155 137 S CA -1.033 57.197 58.200 0.049 0.000 0.827 137 S CB 0.843 64.069 63.200 0.043 0.000 1.130 137 S HN 0.507 nan 8.310 nan 0.000 0.467 138 I N 1.742 122.343 120.570 0.052 0.000 2.362 138 I HA 0.522 4.690 4.170 -0.002 0.000 0.289 138 I C -1.148 175.012 176.117 0.072 0.000 0.994 138 I CA -0.974 60.358 61.300 0.052 0.000 1.158 138 I CB 1.920 39.942 38.000 0.037 0.000 1.315 138 I HN 0.471 nan 8.210 nan 0.000 0.451 139 V N 5.023 124.992 119.914 0.091 0.000 2.448 139 V HA 0.562 4.681 4.120 -0.002 0.000 0.295 139 V C 0.147 176.320 176.094 0.132 0.000 1.025 139 V CA -0.428 61.946 62.300 0.125 0.000 0.859 139 V CB 1.751 33.667 31.823 0.154 0.000 0.988 139 V HN 0.876 nan 8.190 nan 0.000 0.431 140 T N 1.527 116.153 114.554 0.120 0.000 2.907 140 T HA 0.974 5.322 4.350 -0.002 0.000 0.290 140 T C -0.482 174.248 174.700 0.050 0.000 1.066 140 T CA -0.537 61.613 62.100 0.084 0.000 1.012 140 T CB 2.406 71.298 68.868 0.040 0.000 1.184 140 T HN 1.285 nan 8.240 nan 0.000 0.522 141 A N 0.524 123.314 122.820 -0.049 0.000 2.606 141 A HA 0.798 5.116 4.320 -0.002 0.000 0.293 141 A C -1.369 176.076 177.584 -0.232 0.000 1.082 141 A CA -0.926 50.945 52.037 -0.276 0.000 0.685 141 A CB 1.504 20.149 19.000 -0.591 0.000 1.284 141 A HN 0.893 nan 8.150 nan 0.000 0.408 142 E N 0.033 120.053 120.200 -0.299 0.000 2.356 142 E HA 0.470 4.819 4.350 -0.002 0.000 0.275 142 E C -1.318 175.150 176.600 -0.220 0.000 0.904 142 E CA -1.012 55.274 56.400 -0.190 0.000 0.757 142 E CB 2.464 32.092 29.700 -0.121 0.000 1.232 142 E HN 0.397 nan 8.360 nan 0.000 0.442 143 V N 2.971 122.808 119.914 -0.130 0.000 2.421 143 V HA -0.068 4.051 4.120 -0.002 0.000 0.271 143 V C 1.340 177.389 176.094 -0.074 0.000 1.031 143 V CA 0.591 62.837 62.300 -0.091 0.000 1.032 143 V CB 0.414 32.218 31.823 -0.032 0.000 1.009 143 V HN 0.860 nan 8.190 nan 0.000 0.477 144 S N 3.899 119.552 115.700 -0.078 0.000 2.338 144 S HA -0.029 4.440 4.470 -0.002 0.000 0.218 144 S C 0.789 175.370 174.600 -0.032 0.000 1.032 144 S CA 0.591 58.758 58.200 -0.054 0.000 0.999 144 S CB -0.069 63.098 63.200 -0.054 0.000 0.905 144 S HN 1.052 nan 8.310 nan 0.000 0.439 145 S N 0.253 115.940 115.700 -0.022 0.000 2.653 145 S HA 0.541 5.009 4.470 -0.002 0.000 0.268 145 S C -0.733 173.865 174.600 -0.002 0.000 1.153 145 S CA -0.803 57.390 58.200 -0.011 0.000 1.036 145 S CB 0.781 63.976 63.200 -0.008 0.000 1.103 145 S HN 0.326 nan 8.310 nan 0.000 0.466 146 M N 4.575 124.175 119.600 -0.001 0.000 2.226 146 M HA 0.127 4.605 4.480 -0.002 0.000 0.377 146 M C -1.576 174.731 176.300 0.011 0.000 1.309 146 M CA -0.472 54.833 55.300 0.007 0.000 0.874 146 M CB 0.159 32.758 32.600 -0.002 0.000 1.902 146 M HN 0.557 nan 8.290 nan 0.000 0.485 147 P HA 0.265 nan 4.420 nan 0.000 0.258 147 P C -0.876 176.474 177.300 0.084 0.000 1.416 147 P CA -0.062 63.068 63.100 0.049 0.000 0.927 147 P CB -0.201 31.525 31.700 0.043 0.000 1.444 148 A N 0.002 122.853 122.820 0.051 0.000 2.388 148 A HA 0.467 4.785 4.320 -0.002 0.000 0.257 148 A C 0.035 177.622 177.584 0.004 0.000 1.095 148 A CA -0.000 52.064 52.037 0.046 0.000 0.791 148 A CB 0.021 19.033 19.000 0.019 0.000 1.029 148 A HN 0.351 nan 8.150 nan 0.000 0.489 149 C N 1.149 120.435 119.300 -0.023 0.000 2.898 149 C HA 0.647 5.106 4.460 -0.002 0.000 0.304 149 C C -0.171 174.682 174.990 -0.229 0.000 1.237 149 C CA -0.901 57.999 59.018 -0.195 0.000 1.529 149 C CB 1.890 29.399 27.740 -0.385 0.000 2.021 149 C HN 0.884 nan 8.230 nan 0.000 0.474 150 K N 1.174 121.365 120.400 -0.348 0.000 2.376 150 K HA 0.615 4.933 4.320 -0.002 0.000 0.257 150 K C -1.633 174.717 176.600 -0.417 0.000 0.939 150 K CA -0.142 55.997 56.287 -0.246 0.000 0.809 150 K CB 1.422 33.839 32.500 -0.138 0.000 1.121 150 K HN 0.477 nan 8.250 nan 0.000 0.425 151 F N 1.917 121.810 119.950 -0.095 0.000 2.404 151 F HA 0.252 4.778 4.527 -0.003 0.000 0.354 151 F C 0.557 176.340 175.800 -0.029 0.000 1.122 151 F CA -0.590 57.379 58.000 -0.051 0.000 1.080 151 F CB 1.600 40.580 39.000 -0.032 0.000 1.131 151 F HN 0.338 nan 8.300 nan 0.000 0.471 152 Q N 2.825 122.696 119.800 0.118 0.000 2.278 152 Q HA 0.581 4.919 4.340 -0.002 0.000 0.257 152 Q C -1.463 174.607 176.000 0.117 0.000 0.928 152 Q CA -0.563 55.293 55.803 0.088 0.000 0.932 152 Q CB 1.582 30.343 28.738 0.038 0.000 1.221 152 Q HN 0.552 nan 8.270 nan 0.000 0.434 153 V N 5.506 125.496 119.914 0.127 0.000 2.350 153 V HA 0.314 4.433 4.120 -0.002 0.000 0.285 153 V C -0.692 175.482 176.094 0.134 0.000 1.014 153 V CA -0.667 61.709 62.300 0.127 0.000 0.831 153 V CB 1.310 33.200 31.823 0.111 0.000 1.000 153 V HN 0.858 nan 8.190 nan 0.000 0.433 154 M N 6.118 125.774 119.600 0.093 0.000 2.055 154 M HA 0.494 4.973 4.480 -0.002 0.000 0.347 154 M C -0.317 176.028 176.300 0.075 0.000 1.123 154 M CA -0.053 55.292 55.300 0.075 0.000 1.035 154 M CB 0.765 33.392 32.600 0.046 0.000 1.484 154 M HN 0.393 nan 8.290 nan 0.000 0.428 155 I N 3.838 124.466 120.570 0.097 0.000 2.556 155 I HA 0.031 4.199 4.170 -0.002 0.000 0.284 155 I C 0.352 176.500 176.117 0.053 0.000 1.114 155 I CA -0.263 61.085 61.300 0.080 0.000 1.418 155 I CB 0.443 38.511 38.000 0.114 0.000 1.394 155 I HN 0.450 nan 8.210 nan 0.000 0.552 156 Q N 6.139 125.963 119.800 0.039 0.000 2.241 156 Q HA 0.208 4.547 4.340 -0.002 0.000 0.254 156 Q C 0.701 176.716 176.000 0.025 0.000 0.917 156 Q CA -0.511 55.309 55.803 0.028 0.000 0.919 156 Q CB 1.757 30.508 28.738 0.022 0.000 1.237 156 Q HN 0.443 nan 8.270 nan 0.000 0.434 157 K N 1.451 121.864 120.400 0.021 0.000 2.148 157 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 157 K C 0.695 177.304 176.600 0.014 0.000 1.050 157 K CA 0.964 57.262 56.287 0.018 0.000 0.942 157 K CB 0.276 32.785 32.500 0.016 0.000 0.724 157 K HN 0.561 nan 8.250 nan 0.000 0.446 158 L N 0.000 121.230 121.223 0.012 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 158 L CA 0.000 54.846 54.840 0.010 0.000 0.813 158 L CB 0.000 42.063 42.059 0.008 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502