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 3cdl_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTDQKRESIV QAAIAEFGDR GFEITSXDRI AARAEVSKRT VYNHFPSKEE DATA SEQUENCE LFAEXLQRLW NCXXXXXXXX YRPLVSLREQ LLELLWGKXR NLTDSSFLDL DATA SEQUENCE ARVVVGATIH SPERAQVWLA RINEXXETFS AWIRAAQKDG RLKPVDPGFA DATA SEQUENCE ATQXHALLKS FAFWPQVTFN AALLTPQEQS NVVESALNXF LGWYEIPG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.865 176.870 -0.009 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 4 T N -2.800 111.748 114.554 -0.011 0.000 2.938 4 T HA 0.482 4.832 4.350 0.001 0.000 0.285 4 T C -0.615 174.072 174.700 -0.022 0.000 1.028 4 T CA -0.770 61.319 62.100 -0.018 0.000 1.005 4 T CB 2.358 71.214 68.868 -0.019 0.000 1.157 4 T HN 0.407 nan 8.240 nan 0.000 0.550 5 D N 0.048 120.425 120.400 -0.037 0.000 2.316 5 D HA 0.141 4.781 4.640 0.001 0.000 0.245 5 D C 0.735 177.009 176.300 -0.044 0.000 1.171 5 D CA -0.166 53.806 54.000 -0.045 0.000 0.856 5 D CB 1.614 42.362 40.800 -0.086 0.000 1.090 5 D HN 0.682 nan 8.370 nan 0.000 0.476 6 Q N 2.891 122.679 119.800 -0.019 0.000 2.311 6 Q HA -0.079 4.261 4.340 0.001 0.000 0.203 6 Q C 1.248 177.246 176.000 -0.002 0.000 0.954 6 Q CA 0.775 56.572 55.803 -0.010 0.000 0.885 6 Q CB 0.332 29.069 28.738 -0.002 0.000 0.963 6 Q HN 0.173 nan 8.270 nan 0.000 0.471 7 K N 0.015 120.421 120.400 0.010 0.000 2.186 7 K HA 0.035 4.356 4.320 0.001 0.000 0.202 7 K C 1.760 178.371 176.600 0.018 0.000 1.052 7 K CA 0.751 57.069 56.287 0.052 0.000 0.965 7 K CB 0.153 32.733 32.500 0.134 0.000 0.746 7 K HN 0.031 nan 8.250 nan 0.000 0.457 8 R N 0.447 120.853 120.500 -0.157 0.000 2.073 8 R HA -0.091 4.249 4.340 0.001 0.000 0.234 8 R C 1.728 178.022 176.300 -0.010 0.000 1.134 8 R CA 1.439 57.396 56.100 -0.238 0.000 0.952 8 R CB -0.104 29.969 30.300 -0.378 0.000 0.850 8 R HN 0.226 nan 8.270 nan 0.000 0.433 9 E N 0.135 120.320 120.200 -0.024 0.000 2.077 9 E HA -0.167 4.184 4.350 0.001 0.000 0.193 9 E C 1.900 178.499 176.600 -0.003 0.000 0.989 9 E CA 0.976 57.372 56.400 -0.008 0.000 0.800 9 E CB -0.422 29.270 29.700 -0.014 0.000 0.746 9 E HN 0.141 nan 8.360 nan 0.000 0.452 10 S N 0.623 116.326 115.700 0.004 0.000 2.368 10 S HA -0.182 4.289 4.470 0.001 0.000 0.226 10 S C 2.106 176.706 174.600 -0.001 0.000 1.044 10 S CA 1.366 59.568 58.200 0.004 0.000 1.062 10 S CB -0.253 62.958 63.200 0.018 0.000 0.931 10 S HN 0.191 nan 8.310 nan 0.000 0.440 11 I N 0.767 121.360 120.570 0.038 0.000 2.252 11 I HA -0.112 4.058 4.170 0.001 0.000 0.245 11 I C 2.288 178.372 176.117 -0.055 0.000 1.102 11 I CA 0.793 62.113 61.300 0.033 0.000 1.385 11 I CB -0.481 37.629 38.000 0.183 0.000 1.064 11 I HN 0.175 nan 8.210 nan 0.000 0.414 12 V N 0.349 120.243 119.914 -0.033 0.000 2.287 12 V HA -0.340 3.781 4.120 0.001 0.000 0.248 12 V C 2.547 178.573 176.094 -0.113 0.000 1.053 12 V CA 1.925 64.158 62.300 -0.113 0.000 1.027 12 V CB -0.675 31.114 31.823 -0.056 0.000 0.646 12 V HN 0.392 nan 8.190 nan 0.000 0.447 13 Q N -0.005 119.750 119.800 -0.076 0.000 2.030 13 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 13 Q C 2.294 178.230 176.000 -0.106 0.000 0.986 13 Q CA 2.263 58.023 55.803 -0.073 0.000 0.843 13 Q CB -0.838 27.872 28.738 -0.046 0.000 0.904 13 Q HN 0.652 nan 8.270 nan 0.000 0.420 14 A N -0.059 122.688 122.820 -0.120 0.000 1.972 14 A HA -0.111 4.209 4.320 0.001 0.000 0.219 14 A C 2.196 179.608 177.584 -0.286 0.000 1.169 14 A CA 1.809 53.749 52.037 -0.161 0.000 0.635 14 A CB -0.925 17.993 19.000 -0.136 0.000 0.810 14 A HN 0.417 nan 8.150 nan 0.000 0.446 15 A N -0.026 122.582 122.820 -0.353 0.000 1.898 15 A HA -0.049 4.271 4.320 0.001 0.000 0.216 15 A C 2.116 179.318 177.584 -0.638 0.000 1.181 15 A CA 1.433 53.051 52.037 -0.699 0.000 0.620 15 A CB -0.532 18.171 19.000 -0.496 0.000 0.819 15 A HN 0.498 nan 8.150 nan 0.000 0.442 16 I N -0.336 120.103 120.570 -0.219 0.000 2.142 16 I HA -0.279 3.891 4.170 0.001 0.000 0.240 16 I C 3.039 179.128 176.117 -0.046 0.000 1.078 16 I CA 1.087 62.365 61.300 -0.037 0.000 1.343 16 I CB -0.489 37.492 38.000 -0.031 0.000 1.046 16 I HN 0.370 nan 8.210 nan 0.000 0.405 17 A N 0.517 123.279 122.820 -0.097 0.000 1.865 17 A HA -0.225 4.095 4.320 0.001 0.000 0.217 17 A C 2.260 179.796 177.584 -0.080 0.000 1.191 17 A CA 1.694 53.688 52.037 -0.071 0.000 0.623 17 A CB -0.551 18.401 19.000 -0.079 0.000 0.826 17 A HN 0.356 nan 8.150 nan 0.000 0.444 18 E N -0.469 119.622 120.200 -0.181 0.000 2.077 18 E HA -0.141 4.210 4.350 0.001 0.000 0.193 18 E C 1.835 178.408 176.600 -0.045 0.000 0.989 18 E CA 1.076 57.373 56.400 -0.172 0.000 0.800 18 E CB -0.498 29.026 29.700 -0.293 0.000 0.746 18 E HN 0.799 nan 8.360 nan 0.000 0.452 19 F N 0.375 120.333 119.950 0.012 0.000 2.293 19 F HA -0.067 4.461 4.527 0.001 0.000 0.300 19 F C 2.395 178.231 175.800 0.061 0.000 1.086 19 F CA 0.433 58.471 58.000 0.064 0.000 1.375 19 F CB -0.162 38.934 39.000 0.161 0.000 1.045 19 F HN 0.118 nan 8.300 nan 0.000 0.516 20 G N -0.363 108.552 108.800 0.191 0.000 2.421 20 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 20 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 20 G C 1.082 176.031 174.900 0.081 0.000 1.143 20 G CA 0.800 45.969 45.100 0.114 0.000 0.784 20 G HN 0.197 nan 8.290 nan 0.000 0.541 21 D N 0.270 120.707 120.400 0.062 0.000 2.154 21 D HA 0.030 4.670 4.640 0.001 0.000 0.211 21 D C 2.656 178.986 176.300 0.050 0.000 0.977 21 D CA 0.535 54.558 54.000 0.038 0.000 0.869 21 D CB -0.099 40.707 40.800 0.009 0.000 1.022 21 D HN 0.061 nan 8.370 nan 0.000 0.461 22 R N 0.316 120.853 120.500 0.063 0.000 2.173 22 R HA 0.323 4.663 4.340 0.001 0.000 0.208 22 R C 1.088 177.440 176.300 0.088 0.000 1.035 22 R CA 0.708 56.845 56.100 0.061 0.000 1.004 22 R CB 0.002 30.331 30.300 0.047 0.000 0.917 22 R HN 0.231 nan 8.270 nan 0.000 0.462 23 G N 0.470 109.356 108.800 0.144 0.000 2.619 23 G HA2 -0.255 3.705 3.960 0.001 0.000 0.686 23 G HA3 -0.255 3.705 3.960 0.001 0.000 0.686 23 G C -0.048 174.987 174.900 0.226 0.000 1.256 23 G CA -0.250 44.949 45.100 0.165 0.000 0.826 23 G HN 0.117 nan 8.290 nan 0.000 0.619 24 F N 0.460 120.410 119.950 -0.001 0.000 2.074 24 F HA 0.099 4.626 4.527 0.001 0.000 0.293 24 F C 2.520 178.245 175.800 -0.126 0.000 1.116 24 F CA 2.443 60.297 58.000 -0.244 0.000 1.212 24 F CB 0.068 38.784 39.000 -0.472 0.000 0.998 24 F HN 0.522 nan 8.300 nan 0.000 0.471 25 E N 0.691 120.855 120.200 -0.061 0.000 2.106 25 E HA -0.164 4.186 4.350 0.001 0.000 0.192 25 E C 2.263 178.800 176.600 -0.104 0.000 0.984 25 E CA 1.533 57.865 56.400 -0.114 0.000 0.806 25 E CB -0.484 29.239 29.700 0.039 0.000 0.750 25 E HN 0.723 nan 8.360 nan 0.000 0.458 26 I N -0.796 119.751 120.570 -0.038 0.000 3.111 26 I HA 0.001 4.171 4.170 0.001 0.000 0.272 26 I C 0.402 176.509 176.117 -0.017 0.000 1.268 26 I CA 0.445 61.734 61.300 -0.018 0.000 1.467 26 I CB 0.044 38.047 38.000 0.006 0.000 1.087 26 I HN -0.282 nan 8.210 nan 0.000 0.467 27 T N 2.881 117.429 114.554 -0.009 0.000 2.794 27 T HA 0.327 4.678 4.350 0.001 0.000 0.296 27 T C 0.447 175.137 174.700 -0.016 0.000 0.949 27 T CA -0.065 62.050 62.100 0.025 0.000 1.101 27 T CB 0.911 69.885 68.868 0.177 0.000 0.905 27 T HN 0.573 nan 8.240 nan 0.000 0.516 31 R N 1.085 121.550 120.500 -0.058 0.000 2.075 31 R HA 0.206 4.547 4.340 0.001 0.000 0.232 31 R C 2.065 178.305 176.300 -0.100 0.000 1.126 31 R CA 1.317 57.377 56.100 -0.067 0.000 0.963 31 R CB -0.351 29.912 30.300 -0.061 0.000 0.858 31 R HN 0.193 nan 8.270 nan 0.000 0.435 32 I N 0.328 120.813 120.570 -0.142 0.000 2.118 32 I HA -0.348 3.822 4.170 0.001 0.000 0.241 32 I C 2.422 178.464 176.117 -0.125 0.000 1.070 32 I CA 1.615 62.806 61.300 -0.182 0.000 1.327 32 I CB -0.433 37.426 38.000 -0.234 0.000 1.034 32 I HN 0.313 nan 8.210 nan 0.000 0.405 33 A N 0.559 123.316 122.820 -0.105 0.000 1.933 33 A HA -0.157 4.164 4.320 0.001 0.000 0.218 33 A C 2.542 180.096 177.584 -0.049 0.000 1.175 33 A CA 1.764 53.759 52.037 -0.071 0.000 0.628 33 A CB -0.874 18.085 19.000 -0.067 0.000 0.814 33 A HN 0.457 nan 8.150 nan 0.000 0.444 34 A N 0.141 122.932 122.820 -0.049 0.000 1.986 34 A HA -0.200 4.120 4.320 0.001 0.000 0.220 34 A C 2.215 179.775 177.584 -0.040 0.000 1.171 34 A CA 1.985 54.000 52.037 -0.037 0.000 0.640 34 A CB -0.384 18.595 19.000 -0.036 0.000 0.811 34 A HN 0.708 nan 8.150 nan 0.000 0.451 35 R N -1.609 118.857 120.500 -0.056 0.000 2.307 35 R HA 0.426 4.766 4.340 0.001 0.000 0.200 35 R C 1.792 178.061 176.300 -0.052 0.000 0.893 35 R CA 0.971 57.038 56.100 -0.055 0.000 1.042 35 R CB -0.248 30.011 30.300 -0.068 0.000 1.059 35 R HN 0.229 nan 8.270 nan 0.000 0.530 36 A N 1.621 124.409 122.820 -0.054 0.000 2.168 36 A HA -0.034 4.287 4.320 0.001 0.000 0.215 36 A C 0.215 177.787 177.584 -0.020 0.000 1.152 36 A CA 0.889 52.904 52.037 -0.036 0.000 0.716 36 A CB -0.344 18.639 19.000 -0.028 0.000 0.794 36 A HN 0.599 nan 8.150 nan 0.000 0.465 37 E N -1.426 118.761 120.200 -0.023 0.000 2.320 37 E HA -0.151 4.199 4.350 0.001 0.000 0.234 37 E C -0.453 176.142 176.600 -0.007 0.000 1.183 37 E CA 0.603 56.995 56.400 -0.014 0.000 0.713 37 E CB -1.988 27.705 29.700 -0.011 0.000 1.226 37 E HN 0.382 nan 8.360 nan 0.000 0.382 38 V N 0.411 120.319 119.914 -0.009 0.000 3.141 38 V HA 0.527 4.647 4.120 0.001 0.000 0.312 38 V C -0.324 175.767 176.094 -0.005 0.000 1.157 38 V CA 0.019 62.317 62.300 -0.002 0.000 1.041 38 V CB 2.362 34.189 31.823 0.007 0.000 1.071 38 V HN 0.342 nan 8.190 nan 0.000 0.441 39 S N 2.224 117.924 115.700 -0.000 0.000 2.537 39 S HA 0.332 4.803 4.470 0.001 0.000 0.275 39 S C 0.774 175.381 174.600 0.012 0.000 1.272 39 S CA -0.308 57.897 58.200 0.008 0.000 1.050 39 S CB 1.112 64.319 63.200 0.012 0.000 0.961 39 S HN 0.711 nan 8.310 nan 0.000 0.496 40 K N 1.573 121.989 120.400 0.027 0.000 2.163 40 K HA -0.257 4.063 4.320 0.001 0.000 0.210 40 K C 2.333 179.004 176.600 0.119 0.000 1.048 40 K CA 2.009 58.327 56.287 0.052 0.000 0.928 40 K CB -0.236 32.350 32.500 0.143 0.000 0.716 40 K HN 0.681 nan 8.250 nan 0.000 0.459 41 R N 0.503 121.077 120.500 0.122 0.000 2.082 41 R HA -0.153 4.187 4.340 0.001 0.000 0.234 41 R C 2.344 178.683 176.300 0.065 0.000 1.136 41 R CA 2.347 58.522 56.100 0.125 0.000 0.935 41 R CB -0.544 29.792 30.300 0.061 0.000 0.842 41 R HN 0.428 nan 8.270 nan 0.000 0.430 42 T N -1.751 112.804 114.554 0.002 0.000 2.962 42 T HA -0.038 4.312 4.350 0.001 0.000 0.270 42 T C 1.961 176.621 174.700 -0.067 0.000 1.088 42 T CA 1.136 63.196 62.100 -0.067 0.000 1.127 42 T CB -0.287 68.543 68.868 -0.064 0.000 0.883 42 T HN 0.059 nan 8.240 nan 0.000 0.493 43 V N 0.335 120.234 119.914 -0.025 0.000 2.307 43 V HA -0.105 4.015 4.120 0.001 0.000 0.245 43 V C 2.357 178.438 176.094 -0.021 0.000 1.045 43 V CA 1.512 63.795 62.300 -0.028 0.000 1.024 43 V CB -0.829 30.892 31.823 -0.169 0.000 0.651 43 V HN 0.462 nan 8.190 nan 0.000 0.449 44 Y N 0.785 121.122 120.300 0.061 0.000 2.352 44 Y HA -0.103 4.447 4.550 0.001 0.000 0.292 44 Y C 2.506 178.413 175.900 0.012 0.000 1.136 44 Y CA 0.989 59.126 58.100 0.061 0.000 1.227 44 Y CB -0.614 37.868 38.460 0.037 0.000 0.991 44 Y HN 0.317 nan 8.280 nan 0.000 0.545 45 N N -0.412 118.328 118.700 0.067 0.000 2.043 45 N HA -0.202 4.538 4.740 0.001 0.000 0.193 45 N C 1.651 177.085 175.510 -0.127 0.000 1.037 45 N CA 1.992 54.997 53.050 -0.075 0.000 0.851 45 N CB -0.780 37.579 38.487 -0.213 0.000 1.027 45 N HN 0.536 nan 8.380 nan 0.000 0.422 46 H N -1.642 117.344 119.070 -0.139 0.000 2.333 46 H HA 0.078 4.635 4.556 0.001 0.000 0.302 46 H C -0.113 174.773 175.328 -0.737 0.000 1.075 46 H CA 0.670 56.441 56.048 -0.462 0.000 1.348 46 H CB 0.147 29.608 29.762 -0.503 0.000 1.393 46 H HN 0.080 nan 8.280 nan 0.000 0.509 47 F N -0.495 119.551 119.950 0.159 0.000 2.577 47 F HA 0.268 4.795 4.527 0.001 0.000 0.344 47 F C -2.031 173.865 175.800 0.160 0.000 1.145 47 F CA -2.634 55.443 58.000 0.127 0.000 0.996 47 F CB 1.831 40.889 39.000 0.098 0.000 1.248 47 F HN -0.118 nan 8.300 nan 0.000 0.447 48 P HA -0.007 nan 4.420 nan 0.000 0.234 48 P C -0.310 177.213 177.300 0.370 0.000 1.167 48 P CA 0.808 64.105 63.100 0.329 0.000 0.763 48 P CB 0.286 32.098 31.700 0.186 0.000 0.835 49 S N -3.376 112.523 115.700 0.331 0.000 2.595 49 S HA 0.328 4.798 4.470 0.001 0.000 0.270 49 S C 0.485 175.227 174.600 0.236 0.000 1.145 49 S CA -0.976 57.388 58.200 0.273 0.000 0.825 49 S CB 1.098 64.421 63.200 0.206 0.000 1.107 49 S HN -0.238 nan 8.310 nan 0.000 0.461 50 K N 0.913 121.425 120.400 0.186 0.000 2.113 50 K HA -0.134 4.187 4.320 0.001 0.000 0.208 50 K C 1.798 178.586 176.600 0.314 0.000 1.047 50 K CA 1.881 58.288 56.287 0.200 0.000 0.928 50 K CB -0.263 32.259 32.500 0.037 0.000 0.716 50 K HN 0.639 nan 8.250 nan 0.000 0.446 51 E N 0.840 121.196 120.200 0.259 0.000 2.048 51 E HA -0.250 4.100 4.350 0.001 0.000 0.202 51 E C 2.124 178.884 176.600 0.266 0.000 1.021 51 E CA 1.229 57.778 56.400 0.249 0.000 0.825 51 E CB -0.035 29.769 29.700 0.173 0.000 0.756 51 E HN 0.285 nan 8.360 nan 0.000 0.454 52 E N 0.455 120.804 120.200 0.248 0.000 2.204 52 E HA -0.173 4.177 4.350 0.001 0.000 0.195 52 E C 2.111 178.900 176.600 0.315 0.000 0.990 52 E CA 0.446 57.010 56.400 0.274 0.000 0.821 52 E CB 0.062 29.939 29.700 0.296 0.000 0.750 52 E HN 0.104 nan 8.360 nan 0.000 0.477 53 L N -0.282 121.066 121.223 0.208 0.000 2.127 53 L HA -0.019 4.321 4.340 0.001 0.000 0.203 53 L C 2.098 178.968 176.870 -0.000 0.000 1.080 53 L CA 1.262 56.017 54.840 -0.140 0.000 0.768 53 L CB -0.750 41.153 42.059 -0.259 0.000 0.924 53 L HN 0.024 nan 8.230 nan 0.000 0.444 54 F N 0.831 120.806 119.950 0.042 0.000 2.161 54 F HA -0.186 4.341 4.527 0.001 0.000 0.300 54 F C 2.291 178.041 175.800 -0.083 0.000 1.089 54 F CA 1.564 59.543 58.000 -0.036 0.000 1.282 54 F CB -0.553 38.391 39.000 -0.094 0.000 1.010 54 F HN 0.182 nan 8.300 nan 0.000 0.485 55 A N -0.317 122.525 122.820 0.037 0.000 1.908 55 A HA -0.159 4.162 4.320 0.001 0.000 0.218 55 A C 1.623 179.110 177.584 -0.161 0.000 1.181 55 A CA 1.223 53.233 52.037 -0.046 0.000 0.627 55 A CB -0.699 18.353 19.000 0.087 0.000 0.818 55 A HN 0.385 nan 8.150 nan 0.000 0.445 59 Q N 0.757 120.019 119.800 -0.898 0.000 2.118 59 Q HA -0.244 4.096 4.340 0.001 0.000 0.211 59 Q C 1.965 177.532 176.000 -0.722 0.000 0.998 59 Q CA 2.377 57.716 55.803 -0.775 0.000 0.872 59 Q CB -0.442 28.116 28.738 -0.301 0.000 0.925 59 Q HN 0.509 nan 8.270 nan 0.000 0.414 60 R N -0.165 120.014 120.500 -0.536 0.000 2.148 60 R HA -0.088 4.253 4.340 0.001 0.000 0.227 60 R C 2.144 178.225 176.300 -0.365 0.000 1.103 60 R CA 0.474 56.365 56.100 -0.347 0.000 0.983 60 R CB -0.174 29.971 30.300 -0.258 0.000 0.874 60 R HN 0.134 nan 8.270 nan 0.000 0.451 61 L N 0.615 121.442 121.223 -0.661 0.000 1.984 61 L HA -0.087 4.254 4.340 0.001 0.000 0.207 61 L C 1.765 178.454 176.870 -0.303 0.000 1.111 61 L CA 1.429 55.924 54.840 -0.576 0.000 0.770 61 L CB -0.924 40.682 42.059 -0.755 0.000 0.900 61 L HN 0.274 nan 8.230 nan 0.000 0.441 62 W N -0.622 120.555 121.300 -0.205 0.000 2.848 62 W HA -0.019 4.641 4.660 0.001 0.000 0.241 62 W C 1.425 177.851 176.519 -0.154 0.000 1.289 62 W CA 0.099 57.331 57.345 -0.189 0.000 1.396 62 W CB -1.259 28.034 29.460 -0.279 0.000 1.138 62 W HN 0.411 nan 8.180 nan 0.000 0.677 63 N N 0.351 119.109 118.700 0.098 0.000 2.309 63 N HA -0.057 4.684 4.740 0.001 0.000 0.182 63 N C 0.295 175.832 175.510 0.045 0.000 1.018 63 N CA 0.951 54.057 53.050 0.094 0.000 0.876 63 N CB 0.144 38.615 38.487 -0.026 0.000 0.972 63 N HN 0.038 nan 8.380 nan 0.000 0.434 74 R N 6.844 126.945 120.500 -0.666 0.000 2.562 74 R HA 0.420 4.761 4.340 0.001 0.000 0.298 74 R C -1.960 173.890 176.300 -0.749 0.000 0.961 74 R CA -1.930 53.871 56.100 -0.499 0.000 0.881 74 R CB 1.788 31.972 30.300 -0.194 0.000 1.159 74 R HN 0.460 nan 8.270 nan 0.000 0.450 75 P HA -0.262 nan 4.420 nan 0.000 0.222 75 P C 0.029 177.202 177.300 -0.212 0.000 0.821 75 P CA 1.462 64.423 63.100 -0.231 0.000 1.062 75 P CB 0.271 31.905 31.700 -0.111 0.000 0.720 76 L N -1.561 119.584 121.223 -0.130 0.000 2.457 76 L HA 0.335 4.676 4.340 0.001 0.000 0.259 76 L C -0.429 176.411 176.870 -0.050 0.000 1.377 76 L CA -0.666 54.129 54.840 -0.075 0.000 0.887 76 L CB 1.432 43.477 42.059 -0.023 0.000 1.085 76 L HN -0.177 nan 8.230 nan 0.000 0.509 77 V N 1.751 121.629 119.914 -0.061 0.000 2.743 77 V HA 0.572 4.693 4.120 0.001 0.000 0.301 77 V C 0.544 176.650 176.094 0.021 0.000 1.057 77 V CA 0.054 62.346 62.300 -0.014 0.000 1.006 77 V CB 2.103 33.920 31.823 -0.010 0.000 1.024 77 V HN 0.737 nan 8.190 nan 0.000 0.473 78 S N 5.789 121.517 115.700 0.048 0.000 2.549 78 S HA 0.143 4.614 4.470 0.001 0.000 0.286 78 S C 1.107 175.794 174.600 0.145 0.000 1.314 78 S CA -0.080 58.170 58.200 0.083 0.000 1.062 78 S CB 0.445 63.688 63.200 0.072 0.000 0.865 78 S HN 0.780 nan 8.310 nan 0.000 0.498 79 L N 1.844 123.192 121.223 0.208 0.000 2.021 79 L HA -0.231 4.110 4.340 0.001 0.000 0.215 79 L C 3.025 180.064 176.870 0.281 0.000 1.074 79 L CA 2.278 57.337 54.840 0.365 0.000 0.760 79 L CB -0.695 41.581 42.059 0.362 0.000 0.889 79 L HN 0.840 nan 8.230 nan 0.000 0.433 80 R N 0.285 120.892 120.500 0.178 0.000 2.122 80 R HA -0.263 4.078 4.340 0.001 0.000 0.236 80 R C 2.333 178.676 176.300 0.071 0.000 1.129 80 R CA 2.275 58.442 56.100 0.111 0.000 0.925 80 R CB -0.352 30.003 30.300 0.091 0.000 0.850 80 R HN 0.357 nan 8.270 nan 0.000 0.431 81 E N 0.088 120.332 120.200 0.073 0.000 2.049 81 E HA -0.305 4.045 4.350 0.001 0.000 0.198 81 E C 2.127 178.748 176.600 0.034 0.000 1.007 81 E CA 2.148 58.579 56.400 0.051 0.000 0.809 81 E CB -0.096 29.633 29.700 0.047 0.000 0.749 81 E HN 0.660 nan 8.360 nan 0.000 0.450 82 Q N 0.106 119.941 119.800 0.059 0.000 2.119 82 Q HA -0.172 4.169 4.340 0.001 0.000 0.201 82 Q C 2.287 178.191 176.000 -0.160 0.000 0.972 82 Q CA 1.150 56.969 55.803 0.027 0.000 0.847 82 Q CB -0.381 28.461 28.738 0.172 0.000 0.903 82 Q HN 0.275 nan 8.270 nan 0.000 0.433 83 L N 0.811 121.907 121.223 -0.212 0.000 2.156 83 L HA -0.003 4.337 4.340 0.001 0.000 0.208 83 L C 2.091 178.751 176.870 -0.350 0.000 1.095 83 L CA 1.178 55.699 54.840 -0.531 0.000 0.770 83 L CB -0.597 41.169 42.059 -0.488 0.000 0.914 83 L HN 0.332 nan 8.230 nan 0.000 0.439 84 L N -0.505 120.629 121.223 -0.148 0.000 1.990 84 L HA -0.308 4.033 4.340 0.001 0.000 0.213 84 L C 2.554 179.426 176.870 0.003 0.000 1.072 84 L CA 2.016 56.824 54.840 -0.054 0.000 0.755 84 L CB -0.273 41.823 42.059 0.062 0.000 0.889 84 L HN 0.401 nan 8.230 nan 0.000 0.432 85 E N -0.530 119.676 120.200 0.011 0.000 2.130 85 E HA -0.283 4.068 4.350 0.001 0.000 0.196 85 E C 2.170 178.755 176.600 -0.024 0.000 0.998 85 E CA 1.354 57.776 56.400 0.037 0.000 0.806 85 E CB -0.016 29.679 29.700 -0.007 0.000 0.738 85 E HN 0.338 nan 8.360 nan 0.000 0.459 86 L N 0.004 121.102 121.223 -0.207 0.000 2.027 86 L HA -0.208 4.133 4.340 0.001 0.000 0.206 86 L C 2.161 178.922 176.870 -0.183 0.000 1.074 86 L CA 0.925 55.604 54.840 -0.269 0.000 0.745 86 L CB -0.401 41.248 42.059 -0.683 0.000 0.898 86 L HN 0.206 nan 8.230 nan 0.000 0.433 87 L N -1.953 119.078 121.223 -0.321 0.000 2.083 87 L HA -0.216 4.124 4.340 0.001 0.000 0.209 87 L C 2.255 179.023 176.870 -0.170 0.000 1.083 87 L CA 1.721 56.390 54.840 -0.286 0.000 0.752 87 L CB -1.366 40.449 42.059 -0.407 0.000 0.899 87 L HN 0.338 nan 8.230 nan 0.000 0.433 88 W N -0.270 120.984 121.300 -0.077 0.000 2.379 88 W HA -0.104 4.556 4.660 0.000 0.000 0.307 88 W C 2.497 178.998 176.519 -0.030 0.000 1.200 88 W CA 1.177 58.495 57.345 -0.045 0.000 1.297 88 W CB -0.687 28.743 29.460 -0.050 0.000 1.140 88 W HN 0.238 nan 8.180 nan 0.000 0.507 89 G N 0.524 109.450 108.800 0.209 0.000 2.553 89 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 89 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 89 G C 0.994 175.943 174.900 0.082 0.000 1.195 89 G CA 1.042 46.215 45.100 0.121 0.000 0.779 89 G HN -0.017 nan 8.290 nan 0.000 0.577 93 N N 1.282 119.917 118.700 -0.108 0.000 2.171 93 N HA -0.050 4.691 4.740 0.001 0.000 0.184 93 N C 1.485 176.718 175.510 -0.462 0.000 1.021 93 N CA 1.100 53.968 53.050 -0.303 0.000 0.854 93 N CB 0.140 38.398 38.487 -0.383 0.000 0.994 93 N HN -0.011 nan 8.380 nan 0.000 0.426 94 L N 1.110 122.154 121.223 -0.299 0.000 2.265 94 L HA -0.049 4.291 4.340 0.001 0.000 0.215 94 L C 1.135 178.032 176.870 0.045 0.000 1.117 94 L CA 1.434 56.211 54.840 -0.104 0.000 0.782 94 L CB -1.063 41.011 42.059 0.025 0.000 0.914 94 L HN 0.069 nan 8.230 nan 0.000 0.441 95 T N -0.998 113.570 114.554 0.025 0.000 3.260 95 T HA 0.100 4.451 4.350 0.001 0.000 0.254 95 T C 0.169 174.907 174.700 0.063 0.000 0.951 95 T CA -0.229 61.914 62.100 0.072 0.000 0.918 95 T CB -0.306 68.616 68.868 0.090 0.000 1.098 95 T HN 0.103 nan 8.240 nan 0.000 0.563 96 D N 1.325 121.767 120.400 0.071 0.000 2.425 96 D HA 0.163 4.803 4.640 0.001 0.000 0.240 96 D C 1.243 177.631 176.300 0.147 0.000 1.080 96 D CA -0.260 53.793 54.000 0.089 0.000 0.836 96 D CB 1.790 42.629 40.800 0.064 0.000 1.125 96 D HN 0.207 nan 8.370 nan 0.000 0.525 97 S N 2.013 117.774 115.700 0.102 0.000 2.419 97 S HA -0.189 4.281 4.470 0.001 0.000 0.233 97 S C 1.791 176.439 174.600 0.081 0.000 1.016 97 S CA 1.352 59.604 58.200 0.087 0.000 0.974 97 S CB -0.227 63.006 63.200 0.056 0.000 0.786 97 S HN 0.432 nan 8.310 nan 0.000 0.492 98 S N 0.754 116.506 115.700 0.087 0.000 2.428 98 S HA 0.036 4.506 4.470 0.001 0.000 0.230 98 S C 1.507 176.159 174.600 0.086 0.000 1.014 98 S CA 0.492 58.731 58.200 0.065 0.000 0.957 98 S CB -0.882 62.349 63.200 0.051 0.000 0.784 98 S HN 0.554 nan 8.310 nan 0.000 0.499 99 F N 2.377 122.325 119.950 -0.003 0.000 2.128 99 F HA 0.228 4.755 4.527 0.001 0.000 0.295 99 F C 1.876 177.685 175.800 0.015 0.000 1.100 99 F CA 0.851 58.851 58.000 -0.000 0.000 1.260 99 F CB -0.332 38.674 39.000 0.010 0.000 1.009 99 F HN 0.097 nan 8.300 nan 0.000 0.476 100 L N 0.183 121.517 121.223 0.184 0.000 2.042 100 L HA -0.256 4.084 4.340 0.001 0.000 0.210 100 L C 2.122 178.936 176.870 -0.093 0.000 1.076 100 L CA 1.510 56.367 54.840 0.029 0.000 0.749 100 L CB -0.858 41.237 42.059 0.059 0.000 0.893 100 L HN 0.111 nan 8.230 nan 0.000 0.432 101 D N 0.011 120.380 120.400 -0.051 0.000 2.092 101 D HA -0.221 4.419 4.640 0.001 0.000 0.193 101 D C 2.036 178.281 176.300 -0.091 0.000 0.994 101 D CA 1.322 55.289 54.000 -0.055 0.000 0.828 101 D CB -0.323 40.463 40.800 -0.023 0.000 0.963 101 D HN 0.204 nan 8.370 nan 0.000 0.450 102 L N 0.651 121.785 121.223 -0.148 0.000 1.989 102 L HA -0.154 4.187 4.340 0.001 0.000 0.211 102 L C 2.137 178.869 176.870 -0.230 0.000 1.071 102 L CA 2.320 57.045 54.840 -0.191 0.000 0.749 102 L CB -0.684 41.212 42.059 -0.272 0.000 0.890 102 L HN 0.003 nan 8.230 nan 0.000 0.431 103 A N -0.184 122.426 122.820 -0.349 0.000 1.903 103 A HA -0.300 4.021 4.320 0.001 0.000 0.219 103 A C 2.464 179.973 177.584 -0.125 0.000 1.191 103 A CA 2.271 54.155 52.037 -0.254 0.000 0.638 103 A CB -0.761 18.084 19.000 -0.258 0.000 0.823 103 A HN 0.563 nan 8.150 nan 0.000 0.451 104 R N -0.810 119.609 120.500 -0.135 0.000 2.082 104 R HA -0.143 4.198 4.340 0.001 0.000 0.234 104 R C 2.332 178.628 176.300 -0.006 0.000 1.136 104 R CA 1.969 58.025 56.100 -0.074 0.000 0.935 104 R CB -0.752 29.509 30.300 -0.065 0.000 0.842 104 R HN 0.624 nan 8.270 nan 0.000 0.430 105 V N -0.757 119.165 119.914 0.014 0.000 2.469 105 V HA -0.167 3.953 4.120 0.001 0.000 0.251 105 V C 1.976 178.114 176.094 0.074 0.000 1.064 105 V CA 1.802 64.151 62.300 0.083 0.000 1.066 105 V CB -0.405 31.526 31.823 0.180 0.000 0.667 105 V HN 0.097 nan 8.190 nan 0.000 0.461 106 V N 0.079 120.011 119.914 0.030 0.000 2.323 106 V HA -0.140 3.980 4.120 0.001 0.000 0.244 106 V C 2.705 178.915 176.094 0.193 0.000 1.041 106 V CA 1.938 64.277 62.300 0.065 0.000 1.025 106 V CB -0.381 31.375 31.823 -0.111 0.000 0.656 106 V HN 0.458 nan 8.190 nan 0.000 0.451 107 V N 1.255 121.277 119.914 0.180 0.000 2.282 107 V HA -0.244 3.876 4.120 0.001 0.000 0.249 107 V C 2.672 178.821 176.094 0.090 0.000 1.057 107 V CA 2.351 64.758 62.300 0.178 0.000 1.032 107 V CB -1.562 30.364 31.823 0.172 0.000 0.645 107 V HN 0.619 nan 8.190 nan 0.000 0.447 108 G N -0.624 108.215 108.800 0.066 0.000 2.432 108 G HA2 -0.174 3.786 3.960 0.001 0.000 0.219 108 G HA3 -0.174 3.786 3.960 0.001 0.000 0.219 108 G C 1.638 176.558 174.900 0.032 0.000 1.135 108 G CA 0.997 46.127 45.100 0.050 0.000 0.767 108 G HN 0.647 nan 8.290 nan 0.000 0.550 109 A N 0.181 123.005 122.820 0.008 0.000 2.072 109 A HA 0.154 4.474 4.320 0.001 0.000 0.216 109 A C 2.490 179.979 177.584 -0.159 0.000 1.156 109 A CA 2.178 54.125 52.037 -0.150 0.000 0.701 109 A CB -0.438 18.320 19.000 -0.403 0.000 0.816 109 A HN 0.493 nan 8.150 nan 0.000 0.458 110 T N -2.809 111.749 114.554 0.007 0.000 3.040 110 T HA 0.087 4.437 4.350 0.001 0.000 0.252 110 T C 1.807 176.469 174.700 -0.064 0.000 1.064 110 T CA 0.717 62.825 62.100 0.013 0.000 1.110 110 T CB -0.423 68.593 68.868 0.246 0.000 0.921 110 T HN 0.253 nan 8.240 nan 0.000 0.480 111 I N 1.097 121.613 120.570 -0.091 0.000 2.118 111 I HA -0.224 3.946 4.170 0.001 0.000 0.241 111 I C 1.521 177.411 176.117 -0.378 0.000 1.070 111 I CA 1.617 62.774 61.300 -0.238 0.000 1.327 111 I CB -0.051 37.804 38.000 -0.241 0.000 1.034 111 I HN 0.352 nan 8.210 nan 0.000 0.405 112 H N -0.316 118.725 119.070 -0.047 0.000 2.488 112 H HA 0.311 4.867 4.556 0.001 0.000 0.294 112 H C -0.139 175.160 175.328 -0.048 0.000 1.088 112 H CA 0.151 56.173 56.048 -0.043 0.000 1.086 112 H CB 0.225 29.967 29.762 -0.033 0.000 1.569 112 H HN 0.161 nan 8.280 nan 0.000 0.548 113 S N 1.437 117.131 115.700 -0.010 0.000 2.664 113 S HA 0.273 4.743 4.470 0.001 0.000 0.262 113 S C -2.054 172.518 174.600 -0.047 0.000 1.229 113 S CA -1.397 56.779 58.200 -0.039 0.000 1.151 113 S CB 1.274 64.409 63.200 -0.110 0.000 1.054 113 S HN -0.083 nan 8.310 nan 0.000 0.483 114 P HA -0.187 nan 4.420 nan 0.000 0.214 114 P C 1.316 178.609 177.300 -0.011 0.000 1.163 114 P CA 1.251 64.340 63.100 -0.017 0.000 0.889 114 P CB 0.141 31.837 31.700 -0.007 0.000 0.790 115 E N -0.694 119.494 120.200 -0.020 0.000 2.160 115 E HA -0.251 4.099 4.350 0.001 0.000 0.195 115 E C 2.148 178.736 176.600 -0.021 0.000 0.991 115 E CA 1.088 57.479 56.400 -0.015 0.000 0.810 115 E CB -0.156 29.527 29.700 -0.027 0.000 0.742 115 E HN -0.081 nan 8.360 nan 0.000 0.466 116 R N -0.220 120.234 120.500 -0.077 0.000 2.127 116 R HA 0.136 4.476 4.340 0.001 0.000 0.217 116 R C 2.034 178.402 176.300 0.114 0.000 1.074 116 R CA 1.132 57.167 56.100 -0.109 0.000 0.991 116 R CB -0.283 29.792 30.300 -0.374 0.000 0.895 116 R HN 0.254 nan 8.270 nan 0.000 0.450 117 A N 0.956 123.819 122.820 0.072 0.000 1.902 117 A HA -0.236 4.084 4.320 0.001 0.000 0.217 117 A C 1.948 179.629 177.584 0.162 0.000 1.181 117 A CA 1.648 53.748 52.037 0.106 0.000 0.623 117 A CB -0.606 18.393 19.000 -0.001 0.000 0.818 117 A HN 0.582 nan 8.150 nan 0.000 0.443 118 Q N 0.340 120.205 119.800 0.109 0.000 2.369 118 Q HA -0.055 4.286 4.340 0.001 0.000 0.206 118 Q C 1.534 177.623 176.000 0.148 0.000 0.963 118 Q CA 1.724 57.592 55.803 0.108 0.000 0.894 118 Q CB -0.611 28.164 28.738 0.063 0.000 0.965 118 Q HN 0.637 nan 8.270 nan 0.000 0.475 119 V N -3.774 116.255 119.914 0.191 0.000 2.725 119 V HA 0.006 4.127 4.120 0.001 0.000 0.247 119 V C 1.830 178.094 176.094 0.283 0.000 1.058 119 V CA 0.632 63.059 62.300 0.212 0.000 1.080 119 V CB -1.136 30.817 31.823 0.218 0.000 0.713 119 V HN 0.421 nan 8.190 nan 0.000 0.465 120 W N 1.664 123.070 121.300 0.176 0.000 2.355 120 W HA -0.108 4.553 4.660 0.001 0.000 0.309 120 W C 2.259 178.830 176.519 0.086 0.000 1.206 120 W CA 2.378 59.842 57.345 0.197 0.000 1.284 120 W CB 0.044 29.608 29.460 0.174 0.000 1.145 120 W HN 0.447 nan 8.180 nan 0.000 0.502 121 L N -1.340 120.143 121.223 0.432 0.000 2.418 121 L HA 0.355 4.695 4.340 0.001 0.000 0.218 121 L C 1.968 178.913 176.870 0.125 0.000 1.125 121 L CA 1.763 56.754 54.840 0.252 0.000 0.835 121 L CB -1.112 41.031 42.059 0.139 0.000 0.953 121 L HN -0.088 nan 8.230 nan 0.000 0.454 122 A N -0.091 122.795 122.820 0.112 0.000 2.016 122 A HA 0.058 4.379 4.320 0.001 0.000 0.217 122 A C 2.307 179.896 177.584 0.008 0.000 1.162 122 A CA 0.579 52.648 52.037 0.054 0.000 0.662 122 A CB -0.326 18.711 19.000 0.062 0.000 0.812 122 A HN 0.373 nan 8.150 nan 0.000 0.450 123 R N -1.245 119.258 120.500 0.004 0.000 2.297 123 R HA 0.189 4.529 4.340 0.001 0.000 0.197 123 R C 0.241 176.269 176.300 -0.453 0.000 0.943 123 R CA 0.333 56.362 56.100 -0.118 0.000 1.038 123 R CB -0.070 30.273 30.300 0.071 0.000 0.957 123 R HN 0.465 nan 8.270 nan 0.000 0.484 124 I N 1.320 121.709 120.570 -0.302 0.000 3.856 124 I HA 0.086 4.257 4.170 0.001 0.000 0.333 124 I C -0.253 175.753 176.117 -0.186 0.000 1.525 124 I CA 0.178 61.255 61.300 -0.371 0.000 1.173 124 I CB -0.027 37.925 38.000 -0.079 0.000 1.175 124 I HN -0.139 nan 8.210 nan 0.000 0.424 125 N N 0.969 119.576 118.700 -0.154 0.000 2.351 125 N HA 0.253 4.994 4.740 0.001 0.000 0.254 125 N C -0.254 175.202 175.510 -0.089 0.000 1.241 125 N CA 0.045 53.043 53.050 -0.087 0.000 0.883 125 N CB 0.680 39.144 38.487 -0.037 0.000 1.202 125 N HN 0.255 nan 8.380 nan 0.000 0.512 130 T N 0.387 115.003 114.554 0.104 0.000 2.668 130 T HA -0.029 4.321 4.350 0.001 0.000 0.262 130 T C 1.433 176.351 174.700 0.364 0.000 1.045 130 T CA 1.682 63.904 62.100 0.203 0.000 1.152 130 T CB -0.633 68.351 68.868 0.192 0.000 0.864 130 T HN 0.433 nan 8.240 nan 0.000 0.419 131 F N 1.206 121.203 119.950 0.077 0.000 2.126 131 F HA -0.153 4.374 4.527 0.001 0.000 0.299 131 F C 3.145 179.016 175.800 0.119 0.000 1.096 131 F CA 0.581 58.587 58.000 0.011 0.000 1.255 131 F CB -0.344 38.567 39.000 -0.149 0.000 0.997 131 F HN 0.172 nan 8.300 nan 0.000 0.479 132 S N 0.216 116.106 115.700 0.316 0.000 2.353 132 S HA -0.237 4.233 4.470 0.001 0.000 0.222 132 S C 2.240 176.952 174.600 0.185 0.000 1.035 132 S CA 1.272 59.598 58.200 0.210 0.000 1.025 132 S CB -0.517 62.771 63.200 0.147 0.000 0.902 132 S HN 0.345 nan 8.310 nan 0.000 0.440 133 A N -0.097 122.837 122.820 0.190 0.000 1.908 133 A HA -0.179 4.141 4.320 0.001 0.000 0.218 133 A C 1.887 179.578 177.584 0.178 0.000 1.181 133 A CA 1.818 53.949 52.037 0.156 0.000 0.627 133 A CB -1.239 17.855 19.000 0.158 0.000 0.818 133 A HN 0.835 nan 8.150 nan 0.000 0.445 134 W N 0.387 121.721 121.300 0.056 0.000 2.378 134 W HA -0.137 4.523 4.660 0.001 0.000 0.313 134 W C 1.859 178.353 176.519 -0.043 0.000 1.197 134 W CA 1.925 59.293 57.345 0.039 0.000 1.304 134 W CB -0.344 29.143 29.460 0.046 0.000 1.148 134 W HN 0.298 nan 8.180 nan 0.000 0.494 135 I N 0.536 121.250 120.570 0.239 0.000 2.151 135 I HA -0.396 3.775 4.170 0.001 0.000 0.243 135 I C 2.679 178.701 176.117 -0.159 0.000 1.080 135 I CA 2.120 63.446 61.300 0.043 0.000 1.339 135 I CB -0.759 37.348 38.000 0.178 0.000 1.039 135 I HN 0.004 nan 8.210 nan 0.000 0.409 136 R N 1.035 121.482 120.500 -0.089 0.000 2.083 136 R HA -0.214 4.127 4.340 0.001 0.000 0.237 136 R C 2.342 178.495 176.300 -0.244 0.000 1.137 136 R CA 1.779 57.806 56.100 -0.121 0.000 0.951 136 R CB -0.329 29.944 30.300 -0.045 0.000 0.851 136 R HN 0.380 nan 8.270 nan 0.000 0.434 137 A N 0.679 123.304 122.820 -0.325 0.000 1.877 137 A HA -0.089 4.231 4.320 0.001 0.000 0.216 137 A C 2.416 179.380 177.584 -1.034 0.000 1.186 137 A CA 1.689 53.418 52.037 -0.514 0.000 0.620 137 A CB -0.986 17.791 19.000 -0.372 0.000 0.822 137 A HN 0.559 nan 8.150 nan 0.000 0.443 138 A N -0.892 121.112 122.820 -1.360 0.000 1.940 138 A HA -0.253 4.068 4.320 0.001 0.000 0.219 138 A C 2.136 179.328 177.584 -0.653 0.000 1.176 138 A CA 1.858 53.082 52.037 -1.354 0.000 0.631 138 A CB -0.581 17.682 19.000 -1.229 0.000 0.814 138 A HN 0.669 nan 8.150 nan 0.000 0.446 139 Q N -0.839 118.691 119.800 -0.451 0.000 2.046 139 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 139 Q C 2.021 177.891 176.000 -0.216 0.000 0.975 139 Q CA 1.299 56.948 55.803 -0.257 0.000 0.836 139 Q CB -0.112 28.521 28.738 -0.176 0.000 0.896 139 Q HN 0.361 nan 8.270 nan 0.000 0.428 140 K N 0.752 121.011 120.400 -0.236 0.000 2.152 140 K HA -0.161 4.159 4.320 0.001 0.000 0.206 140 K C 1.203 177.721 176.600 -0.137 0.000 1.048 140 K CA 1.167 57.359 56.287 -0.160 0.000 0.933 140 K CB -0.198 32.218 32.500 -0.139 0.000 0.721 140 K HN 0.160 nan 8.250 nan 0.000 0.447 141 D N -0.664 119.621 120.400 -0.192 0.000 2.349 141 D HA 0.032 4.672 4.640 0.001 0.000 0.224 141 D C 0.442 176.701 176.300 -0.069 0.000 1.029 141 D CA 0.680 54.629 54.000 -0.085 0.000 0.879 141 D CB 0.081 40.885 40.800 0.006 0.000 0.906 141 D HN 0.332 nan 8.370 nan 0.000 0.528 142 G N 1.141 109.878 108.800 -0.106 0.000 2.221 142 G HA2 -0.335 3.626 3.960 0.001 0.000 0.265 142 G HA3 -0.335 3.626 3.960 0.001 0.000 0.265 142 G C 1.157 176.016 174.900 -0.068 0.000 1.041 142 G CA 0.238 45.291 45.100 -0.079 0.000 0.807 142 G HN 0.382 nan 8.290 nan 0.000 0.502 143 R N -1.428 119.017 120.500 -0.092 0.000 2.307 143 R HA 0.385 4.726 4.340 0.001 0.000 0.200 143 R C 0.912 177.175 176.300 -0.062 0.000 0.893 143 R CA 0.141 56.208 56.100 -0.055 0.000 1.042 143 R CB 0.460 30.753 30.300 -0.012 0.000 1.059 143 R HN 0.427 nan 8.270 nan 0.000 0.530 144 L N 1.230 122.390 121.223 -0.106 0.000 2.323 144 L HA 0.382 4.723 4.340 0.001 0.000 0.265 144 L C -0.289 176.538 176.870 -0.072 0.000 1.012 144 L CA -0.926 53.871 54.840 -0.072 0.000 0.820 144 L CB 2.319 44.322 42.059 -0.093 0.000 1.334 144 L HN -0.110 nan 8.230 nan 0.000 0.427 145 K N 3.366 123.744 120.400 -0.036 0.000 2.218 145 K HA 0.351 4.672 4.320 0.001 0.000 0.276 145 K C -2.361 174.232 176.600 -0.011 0.000 1.022 145 K CA -1.352 54.908 56.287 -0.046 0.000 0.946 145 K CB 1.204 33.636 32.500 -0.114 0.000 1.000 145 K HN 0.183 nan 8.250 nan 0.000 0.468 146 P HA -0.075 nan 4.420 nan 0.000 0.262 146 P C -0.908 176.410 177.300 0.030 0.000 1.199 146 P CA -0.050 63.041 63.100 -0.015 0.000 0.763 146 P CB 0.845 32.531 31.700 -0.024 0.000 0.790 147 V N 2.706 122.635 119.914 0.025 0.000 3.242 147 V HA 0.233 4.353 4.120 0.001 0.000 0.298 147 V C -1.233 174.884 176.094 0.038 0.000 1.352 147 V CA -0.931 61.402 62.300 0.055 0.000 1.052 147 V CB 2.466 34.394 31.823 0.176 0.000 1.101 147 V HN 0.413 nan 8.190 nan 0.000 0.446 148 D N 4.611 125.042 120.400 0.052 0.000 2.389 148 D HA 0.263 4.904 4.640 0.001 0.000 0.263 148 D C -1.608 174.775 176.300 0.139 0.000 1.255 148 D CA -0.684 53.368 54.000 0.087 0.000 0.914 148 D CB 1.746 42.611 40.800 0.108 0.000 1.116 148 D HN 0.351 nan 8.370 nan 0.000 0.502 149 P HA -0.172 nan 4.420 nan 0.000 0.218 149 P C 1.318 178.707 177.300 0.149 0.000 1.154 149 P CA 1.421 64.580 63.100 0.099 0.000 0.872 149 P CB 0.096 31.837 31.700 0.068 0.000 0.790 150 G N -1.678 107.212 108.800 0.150 0.000 2.402 150 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 150 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 150 G C 1.410 176.430 174.900 0.200 0.000 1.162 150 G CA 0.237 45.429 45.100 0.154 0.000 0.777 150 G HN 0.200 nan 8.290 nan 0.000 0.539 151 F N 2.250 122.257 119.950 0.095 0.000 2.126 151 F HA 0.004 4.532 4.527 0.001 0.000 0.299 151 F C 2.802 178.705 175.800 0.171 0.000 1.096 151 F CA 1.551 59.625 58.000 0.123 0.000 1.255 151 F CB -0.049 39.021 39.000 0.117 0.000 0.997 151 F HN 0.225 nan 8.300 nan 0.000 0.479 152 A N -0.026 122.990 122.820 0.327 0.000 1.897 152 A HA 0.022 4.343 4.320 0.001 0.000 0.215 152 A C 2.341 180.098 177.584 0.288 0.000 1.181 152 A CA 1.373 53.584 52.037 0.290 0.000 0.620 152 A CB -1.453 17.591 19.000 0.075 0.000 0.821 152 A HN 0.444 nan 8.150 nan 0.000 0.443 153 A N -0.721 122.227 122.820 0.213 0.000 1.933 153 A HA -0.082 4.238 4.320 0.001 0.000 0.218 153 A C 2.274 180.020 177.584 0.269 0.000 1.175 153 A CA 2.275 54.449 52.037 0.228 0.000 0.628 153 A CB -1.243 17.928 19.000 0.284 0.000 0.814 153 A HN 0.430 nan 8.150 nan 0.000 0.444 154 T N 0.554 115.212 114.554 0.174 0.000 2.708 154 T HA -0.118 4.232 4.350 0.001 0.000 0.266 154 T C 1.212 175.981 174.700 0.115 0.000 1.037 154 T CA 1.286 63.456 62.100 0.116 0.000 1.146 154 T CB -0.263 68.594 68.868 -0.019 0.000 0.865 154 T HN 0.666 nan 8.240 nan 0.000 0.435 158 A N 1.228 124.183 122.820 0.225 0.000 1.940 158 A HA -0.134 4.186 4.320 0.001 0.000 0.219 158 A C 1.716 179.393 177.584 0.156 0.000 1.176 158 A CA 1.658 53.804 52.037 0.182 0.000 0.631 158 A CB -0.420 18.656 19.000 0.127 0.000 0.814 158 A HN 0.231 nan 8.150 nan 0.000 0.446 159 L N -1.367 119.950 121.223 0.156 0.000 2.275 159 L HA -0.057 4.283 4.340 0.001 0.000 0.215 159 L C 2.092 179.109 176.870 0.245 0.000 1.119 159 L CA 1.272 56.221 54.840 0.182 0.000 0.790 159 L CB -0.989 41.168 42.059 0.164 0.000 0.919 159 L HN 0.289 nan 8.230 nan 0.000 0.443 160 L N -1.479 119.859 121.223 0.193 0.000 2.269 160 L HA 0.027 4.367 4.340 0.001 0.000 0.200 160 L C 2.264 179.267 176.870 0.222 0.000 1.069 160 L CA 1.061 56.017 54.840 0.194 0.000 0.804 160 L CB -0.541 41.579 42.059 0.101 0.000 0.987 160 L HN 0.021 nan 8.230 nan 0.000 0.468 161 K N -0.328 120.184 120.400 0.187 0.000 2.209 161 K HA -0.110 4.211 4.320 0.001 0.000 0.204 161 K C 2.100 178.864 176.600 0.273 0.000 1.048 161 K CA 1.384 57.786 56.287 0.193 0.000 0.940 161 K CB -0.139 32.425 32.500 0.107 0.000 0.729 161 K HN 0.393 nan 8.250 nan 0.000 0.451 162 S N -0.512 115.297 115.700 0.182 0.000 2.481 162 S HA -0.057 4.414 4.470 0.001 0.000 0.231 162 S C 1.483 175.950 174.600 -0.221 0.000 0.996 162 S CA 0.678 58.882 58.200 0.006 0.000 0.942 162 S CB -0.192 62.870 63.200 -0.230 0.000 0.768 162 S HN 0.158 nan 8.310 nan 0.000 0.520 163 F N 0.908 120.965 119.950 0.178 0.000 2.592 163 F HA 0.588 5.116 4.527 0.001 0.000 0.280 163 F C 2.283 178.161 175.800 0.129 0.000 1.083 163 F CA 0.088 58.167 58.000 0.132 0.000 1.365 163 F CB -0.242 38.807 39.000 0.081 0.000 1.100 163 F HN 0.292 nan 8.300 nan 0.000 0.633 164 A N -1.981 121.028 122.820 0.314 0.000 2.470 164 A HA 0.322 4.642 4.320 0.001 0.000 0.251 164 A C 0.825 178.557 177.584 0.246 0.000 1.245 164 A CA 0.060 52.237 52.037 0.234 0.000 0.932 164 A CB -0.342 18.768 19.000 0.183 0.000 1.037 164 A HN 0.350 nan 8.150 nan 0.000 0.522 165 F N -2.291 117.670 119.950 0.019 0.000 1.965 165 F HA 0.247 4.775 4.527 0.001 0.000 0.237 165 F C 1.428 177.151 175.800 -0.128 0.000 1.132 165 F CA 0.137 58.060 58.000 -0.128 0.000 1.272 165 F CB -0.400 38.408 39.000 -0.319 0.000 1.657 165 F HN 0.206 nan 8.300 nan 0.000 0.525 166 W N 1.928 123.269 121.300 0.069 0.000 2.302 166 W HA -0.173 4.487 4.660 0.000 0.000 0.320 166 W C -0.684 175.790 176.519 -0.074 0.000 1.241 166 W CA 1.732 59.029 57.345 -0.079 0.000 1.264 166 W CB -2.249 27.236 29.460 0.043 0.000 1.154 166 W HN 0.107 nan 8.180 nan 0.000 0.483 167 P HA -0.237 nan 4.420 nan 0.000 0.216 167 P C 1.181 178.589 177.300 0.179 0.000 1.150 167 P CA 2.089 65.367 63.100 0.297 0.000 0.843 167 P CB -0.077 31.775 31.700 0.254 0.000 0.787 168 Q N -1.353 118.477 119.800 0.050 0.000 2.137 168 Q HA -0.041 4.300 4.340 0.001 0.000 0.198 168 Q C 2.113 178.053 176.000 -0.100 0.000 0.960 168 Q CA 1.005 56.804 55.803 -0.007 0.000 0.847 168 Q CB -1.114 27.613 28.738 -0.019 0.000 0.915 168 Q HN 0.089 nan 8.270 nan 0.000 0.448 169 V N 0.302 120.062 119.914 -0.256 0.000 2.488 169 V HA -0.176 3.944 4.120 0.001 0.000 0.246 169 V C 2.174 178.170 176.094 -0.165 0.000 1.046 169 V CA 2.069 64.184 62.300 -0.308 0.000 1.053 169 V CB -0.552 30.877 31.823 -0.656 0.000 0.679 169 V HN 0.619 nan 8.190 nan 0.000 0.458 170 T N -3.303 111.153 114.554 -0.163 0.000 3.031 170 T HA 0.060 4.410 4.350 0.001 0.000 0.254 170 T C 1.174 175.587 174.700 -0.478 0.000 1.060 170 T CA 0.658 62.538 62.100 -0.365 0.000 1.135 170 T CB -0.176 68.356 68.868 -0.561 0.000 0.896 170 T HN 0.303 nan 8.240 nan 0.000 0.472 171 F N 1.261 121.225 119.950 0.024 0.000 2.688 171 F HA 0.479 5.007 4.527 0.001 0.000 0.310 171 F C 0.413 176.222 175.800 0.016 0.000 1.098 171 F CA -1.724 56.289 58.000 0.021 0.000 1.228 171 F CB -0.849 38.167 39.000 0.027 0.000 1.042 171 F HN 0.028 nan 8.300 nan 0.000 0.557 172 N N 1.286 120.061 118.700 0.124 0.000 2.686 172 N HA -0.179 4.561 4.740 0.001 0.000 0.261 172 N C -0.014 175.563 175.510 0.111 0.000 1.001 172 N CA 0.425 53.526 53.050 0.086 0.000 0.764 172 N CB -0.405 38.120 38.487 0.063 0.000 0.898 172 N HN 0.350 nan 8.380 nan 0.000 0.544 173 A N 0.357 123.258 122.820 0.134 0.000 2.332 173 A HA 0.715 5.035 4.320 0.001 0.000 0.258 173 A C 0.967 178.604 177.584 0.087 0.000 1.087 173 A CA 0.077 52.186 52.037 0.120 0.000 0.802 173 A CB 0.473 19.563 19.000 0.150 0.000 1.042 173 A HN 0.625 nan 8.150 nan 0.000 0.489 174 A N 0.866 123.733 122.820 0.078 0.000 2.448 174 A HA 0.458 4.779 4.320 0.001 0.000 0.239 174 A C 0.345 177.975 177.584 0.077 0.000 1.080 174 A CA -0.302 51.775 52.037 0.067 0.000 0.779 174 A CB -0.220 18.815 19.000 0.058 0.000 1.026 174 A HN 0.764 nan 8.150 nan 0.000 0.499 175 L N 0.337 121.603 121.223 0.071 0.000 2.482 175 L HA 0.099 4.440 4.340 0.001 0.000 0.273 175 L C 0.620 177.539 176.870 0.082 0.000 1.228 175 L CA 0.413 55.300 54.840 0.080 0.000 0.827 175 L CB -0.452 41.650 42.059 0.072 0.000 1.099 175 L HN 0.537 nan 8.230 nan 0.000 0.494 176 L N 1.341 122.619 121.223 0.091 0.000 2.416 176 L HA 0.184 4.525 4.340 0.001 0.000 0.272 176 L C 0.982 177.897 176.870 0.075 0.000 1.161 176 L CA -0.513 54.376 54.840 0.081 0.000 0.845 176 L CB 0.491 42.597 42.059 0.079 0.000 1.119 176 L HN 0.791 nan 8.230 nan 0.000 0.464 177 T N -0.009 114.582 114.554 0.061 0.000 2.795 177 T HA 0.077 4.428 4.350 0.001 0.000 0.314 177 T C -1.786 172.964 174.700 0.083 0.000 1.069 177 T CA -1.236 60.900 62.100 0.060 0.000 1.071 177 T CB 0.702 69.596 68.868 0.043 0.000 0.988 177 T HN 0.392 nan 8.240 nan 0.000 0.543 178 P HA -0.092 nan 4.420 nan 0.000 0.215 178 P C 1.711 179.102 177.300 0.151 0.000 1.153 178 P CA 1.091 64.275 63.100 0.140 0.000 0.853 178 P CB -0.003 31.743 31.700 0.077 0.000 0.788 179 Q N 0.181 120.032 119.800 0.085 0.000 2.014 179 Q HA -0.219 4.121 4.340 0.001 0.000 0.207 179 Q C 2.150 178.174 176.000 0.039 0.000 0.993 179 Q CA 1.919 57.758 55.803 0.061 0.000 0.850 179 Q CB -0.985 27.773 28.738 0.032 0.000 0.916 179 Q HN 0.398 nan 8.270 nan 0.000 0.417 180 E N 0.299 120.509 120.200 0.017 0.000 2.130 180 E HA -0.286 4.065 4.350 0.001 0.000 0.196 180 E C 2.170 178.739 176.600 -0.052 0.000 0.998 180 E CA 1.280 57.660 56.400 -0.034 0.000 0.806 180 E CB -0.170 29.519 29.700 -0.020 0.000 0.738 180 E HN 0.409 nan 8.360 nan 0.000 0.459 181 Q N 0.265 120.082 119.800 0.027 0.000 2.050 181 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 181 Q C 2.457 178.345 176.000 -0.186 0.000 0.980 181 Q CA 2.014 57.808 55.803 -0.016 0.000 0.840 181 Q CB -0.031 28.819 28.738 0.187 0.000 0.898 181 Q HN 0.287 nan 8.270 nan 0.000 0.424 182 S N 0.215 115.935 115.700 0.032 0.000 2.414 182 S HA -0.082 4.388 4.470 0.001 0.000 0.227 182 S C 1.646 176.209 174.600 -0.062 0.000 1.022 182 S CA 0.650 58.873 58.200 0.039 0.000 0.958 182 S CB -0.279 63.151 63.200 0.383 0.000 0.797 182 S HN 0.291 nan 8.310 nan 0.000 0.493 183 N N 1.865 120.529 118.700 -0.059 0.000 2.036 183 N HA -0.152 4.589 4.740 0.001 0.000 0.195 183 N C 2.078 177.480 175.510 -0.181 0.000 1.037 183 N CA 2.281 55.267 53.050 -0.107 0.000 0.855 183 N CB -0.506 37.904 38.487 -0.129 0.000 1.033 183 N HN 0.547 nan 8.380 nan 0.000 0.423 184 V N -0.793 118.967 119.914 -0.257 0.000 2.379 184 V HA -0.079 4.041 4.120 0.001 0.000 0.245 184 V C 2.433 178.409 176.094 -0.198 0.000 1.044 184 V CA 1.298 63.426 62.300 -0.286 0.000 1.036 184 V CB -0.781 30.820 31.823 -0.369 0.000 0.664 184 V HN 0.020 nan 8.190 nan 0.000 0.453 185 V N 0.657 120.388 119.914 -0.304 0.000 2.255 185 V HA -0.286 3.834 4.120 0.001 0.000 0.247 185 V C 2.757 178.720 176.094 -0.217 0.000 1.051 185 V CA 2.699 64.776 62.300 -0.372 0.000 1.018 185 V CB -0.913 30.452 31.823 -0.763 0.000 0.641 185 V HN 0.653 nan 8.190 nan 0.000 0.445 186 E N 0.858 120.962 120.200 -0.158 0.000 2.049 186 E HA -0.218 4.132 4.350 0.001 0.000 0.198 186 E C 2.364 178.945 176.600 -0.031 0.000 1.007 186 E CA 2.007 58.368 56.400 -0.065 0.000 0.809 186 E CB -0.311 29.373 29.700 -0.027 0.000 0.749 186 E HN 0.762 nan 8.360 nan 0.000 0.450 187 S N 0.161 115.841 115.700 -0.034 0.000 2.402 187 S HA -0.102 4.369 4.470 0.001 0.000 0.229 187 S C 2.189 176.816 174.600 0.045 0.000 1.021 187 S CA 0.861 59.066 58.200 0.009 0.000 0.974 187 S CB -0.437 62.767 63.200 0.008 0.000 0.800 187 S HN 0.370 nan 8.310 nan 0.000 0.484 188 A N 2.688 125.524 122.820 0.025 0.000 1.851 188 A HA 0.013 4.334 4.320 0.001 0.000 0.216 188 A C 2.203 179.842 177.584 0.092 0.000 1.195 188 A CA 1.534 53.608 52.037 0.062 0.000 0.622 188 A CB -1.110 17.890 19.000 0.001 0.000 0.831 188 A HN 0.487 nan 8.150 nan 0.000 0.444 189 L N -0.439 120.795 121.223 0.018 0.000 1.978 189 L HA -0.215 4.125 4.340 0.001 0.000 0.218 189 L C 0.935 177.888 176.870 0.139 0.000 1.075 189 L CA 1.552 56.422 54.840 0.050 0.000 0.767 189 L CB -0.718 41.333 42.059 -0.014 0.000 0.890 189 L HN 0.437 nan 8.230 nan 0.000 0.434 193 L N 1.007 122.432 121.223 0.337 0.000 2.141 193 L HA 0.013 4.353 4.340 0.001 0.000 0.209 193 L C 2.518 179.448 176.870 0.100 0.000 1.094 193 L CA 1.568 56.546 54.840 0.230 0.000 0.763 193 L CB -1.139 41.071 42.059 0.252 0.000 0.908 193 L HN 0.534 nan 8.230 nan 0.000 0.437 194 G N -0.212 108.653 108.800 0.108 0.000 2.556 194 G HA2 -0.338 3.622 3.960 0.001 0.000 0.220 194 G HA3 -0.338 3.622 3.960 0.001 0.000 0.220 194 G C 1.410 176.352 174.900 0.070 0.000 1.156 194 G CA 0.957 46.109 45.100 0.086 0.000 0.766 194 G HN 0.579 nan 8.290 nan 0.000 0.583 195 W N -0.695 120.490 121.300 -0.192 0.000 2.525 195 W HA 0.114 4.774 4.660 0.001 0.000 0.288 195 W C 1.935 178.201 176.519 -0.422 0.000 1.200 195 W CA 0.671 57.803 57.345 -0.356 0.000 1.349 195 W CB 0.167 29.306 29.460 -0.535 0.000 1.102 195 W HN 0.286 nan 8.180 nan 0.000 0.558 196 Y N 0.964 121.041 120.300 -0.370 0.000 2.476 196 Y HA 0.111 4.661 4.550 0.001 0.000 0.283 196 Y C 0.915 176.642 175.900 -0.288 0.000 1.109 196 Y CA 0.669 58.492 58.100 -0.462 0.000 1.246 196 Y CB -0.669 37.463 38.460 -0.546 0.000 1.068 196 Y HN -0.144 nan 8.280 nan 0.000 0.552 197 E N 1.435 121.614 120.200 -0.035 0.000 2.366 197 E HA 0.104 4.454 4.350 0.001 0.000 0.266 197 E C -0.718 175.839 176.600 -0.071 0.000 1.015 197 E CA -0.128 56.269 56.400 -0.005 0.000 0.906 197 E CB 0.274 30.005 29.700 0.050 0.000 0.979 197 E HN 0.206 nan 8.360 nan 0.000 0.443 198 I N 8.049 128.584 120.570 -0.059 0.000 2.322 198 I HA 0.186 4.357 4.170 0.001 0.000 0.292 198 I C -1.829 174.270 176.117 -0.030 0.000 1.060 198 I CA -2.021 59.240 61.300 -0.065 0.000 1.309 198 I CB 0.552 38.513 38.000 -0.066 0.000 1.415 198 I HN 0.394 nan 8.210 nan 0.000 0.492 199 P HA 0.186 nan 4.420 nan 0.000 0.276 199 P C 0.057 177.355 177.300 -0.004 0.000 1.243 199 P CA -0.015 63.081 63.100 -0.006 0.000 0.768 199 P CB 1.220 32.916 31.700 -0.007 0.000 0.856 200 G N 0.000 108.805 108.800 0.008 0.000 5.446 200 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 200 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 200 G CA 0.000 45.104 45.100 0.007 0.000 0.502 200 G HN 0.000 nan 8.290 nan 0.000 0.925