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_A DATA FIRST_RESID 3 DATA SEQUENCE LTDQKRESIV QAAIAEFGDR GFEITSXDRI AARAEVSKRT VYNHFPSKEE DATA SEQUENCE LFAEXLQRLW NCAXXXXEVV YRPLVSLREQ LLELLWGKXR NLTDSSFLDL DATA SEQUENCE ARVVVGATIH SPERAQVWLX XXXXXEETFS AWIRAAQKDG RLKPVDPGFA DATA SEQUENCE ATQXHALLKS FAFWPQVTFN AALLTPQEQS NVVESALNXF LGWYEIP 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 0.000 176.902 176.870 0.053 0.000 1.165 3 L CA 0.000 54.859 54.840 0.031 0.000 0.813 3 L CB 0.000 42.074 42.059 0.025 0.000 0.961 4 T N -3.815 110.778 114.554 0.064 0.000 3.131 4 T HA 0.089 4.439 4.350 -0.001 0.000 0.283 4 T C 0.924 175.666 174.700 0.071 0.000 0.906 4 T CA 0.586 62.757 62.100 0.119 0.000 0.882 4 T CB 0.284 69.255 68.868 0.170 0.000 1.208 4 T HN 0.166 nan 8.240 nan 0.000 0.561 5 D N 2.001 122.423 120.400 0.036 0.000 2.088 5 D HA -0.156 4.484 4.640 -0.001 0.000 0.191 5 D C 1.957 178.252 176.300 -0.009 0.000 0.992 5 D CA 1.666 55.673 54.000 0.011 0.000 0.831 5 D CB -0.081 40.726 40.800 0.011 0.000 0.973 5 D HN 0.581 nan 8.370 nan 0.000 0.447 6 Q N 1.026 120.825 119.800 -0.001 0.000 2.045 6 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 6 Q C 2.224 178.208 176.000 -0.027 0.000 0.991 6 Q CA 1.424 57.221 55.803 -0.009 0.000 0.851 6 Q CB -0.136 28.602 28.738 0.001 0.000 0.911 6 Q HN 0.225 nan 8.270 nan 0.000 0.418 7 K N 0.470 120.861 120.400 -0.015 0.000 2.032 7 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 7 K C 2.216 178.721 176.600 -0.158 0.000 1.048 7 K CA 1.520 57.791 56.287 -0.026 0.000 0.927 7 K CB -0.207 32.340 32.500 0.078 0.000 0.712 7 K HN 0.126 nan 8.250 nan 0.000 0.441 8 R N 1.333 121.629 120.500 -0.341 0.000 2.082 8 R HA -0.237 4.103 4.340 -0.001 0.000 0.234 8 R C 2.226 178.432 176.300 -0.157 0.000 1.136 8 R CA 2.162 57.966 56.100 -0.494 0.000 0.935 8 R CB -0.244 29.765 30.300 -0.484 0.000 0.842 8 R HN 0.054 nan 8.270 nan 0.000 0.430 9 E N 0.292 120.434 120.200 -0.096 0.000 2.097 9 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 9 E C 1.948 178.528 176.600 -0.034 0.000 1.000 9 E CA 1.946 58.324 56.400 -0.037 0.000 0.804 9 E CB -0.434 29.249 29.700 -0.028 0.000 0.740 9 E HN 0.319 nan 8.360 nan 0.000 0.454 10 S N -0.840 114.835 115.700 -0.043 0.000 2.383 10 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 10 S C 1.944 176.517 174.600 -0.046 0.000 1.030 10 S CA 1.334 59.511 58.200 -0.038 0.000 1.002 10 S CB -0.479 62.703 63.200 -0.030 0.000 0.829 10 S HN 0.500 nan 8.310 nan 0.000 0.467 11 I N -0.209 120.339 120.570 -0.037 0.000 2.876 11 I HA 0.103 4.273 4.170 -0.001 0.000 0.264 11 I C 1.708 177.782 176.117 -0.071 0.000 1.204 11 I CA 0.891 62.170 61.300 -0.035 0.000 1.485 11 I CB -0.171 37.847 38.000 0.030 0.000 1.103 11 I HN 0.104 nan 8.210 nan 0.000 0.446 12 V N 0.689 120.592 119.914 -0.019 0.000 2.453 12 V HA -0.129 3.991 4.120 -0.001 0.000 0.247 12 V C 2.627 178.658 176.094 -0.106 0.000 1.048 12 V CA 1.383 63.644 62.300 -0.066 0.000 1.049 12 V CB -0.982 30.864 31.823 0.039 0.000 0.672 12 V HN 0.415 nan 8.190 nan 0.000 0.457 13 Q N 0.472 120.226 119.800 -0.076 0.000 2.050 13 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 13 Q C 2.483 178.414 176.000 -0.115 0.000 0.980 13 Q CA 1.994 57.750 55.803 -0.078 0.000 0.840 13 Q CB -1.021 27.685 28.738 -0.053 0.000 0.898 13 Q HN 0.601 nan 8.270 nan 0.000 0.424 14 A N 1.249 123.991 122.820 -0.131 0.000 1.869 14 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 14 A C 2.333 179.749 177.584 -0.279 0.000 1.203 14 A CA 2.738 54.672 52.037 -0.171 0.000 0.638 14 A CB -1.080 17.824 19.000 -0.160 0.000 0.831 14 A HN 0.395 nan 8.150 nan 0.000 0.450 15 A N -0.497 122.089 122.820 -0.389 0.000 1.933 15 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 15 A C 2.148 179.411 177.584 -0.536 0.000 1.175 15 A CA 1.591 53.185 52.037 -0.737 0.000 0.628 15 A CB -0.649 17.875 19.000 -0.792 0.000 0.814 15 A HN 0.540 nan 8.150 nan 0.000 0.444 16 I N -0.352 120.085 120.570 -0.221 0.000 2.179 16 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 16 I C 2.996 179.078 176.117 -0.058 0.000 1.088 16 I CA 1.111 62.370 61.300 -0.067 0.000 1.357 16 I CB -0.381 37.584 38.000 -0.058 0.000 1.051 16 I HN 0.368 nan 8.210 nan 0.000 0.409 17 A N 0.343 123.104 122.820 -0.098 0.000 1.877 17 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 17 A C 2.271 179.811 177.584 -0.073 0.000 1.186 17 A CA 1.531 53.525 52.037 -0.073 0.000 0.620 17 A CB -0.407 18.547 19.000 -0.076 0.000 0.822 17 A HN 0.347 nan 8.150 nan 0.000 0.443 18 E N -0.480 119.630 120.200 -0.151 0.000 2.028 18 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 18 E C 1.925 178.525 176.600 0.001 0.000 0.984 18 E CA 0.832 57.152 56.400 -0.133 0.000 0.800 18 E CB -0.582 28.970 29.700 -0.247 0.000 0.758 18 E HN 0.767 nan 8.360 nan 0.000 0.448 19 F N 1.173 121.088 119.950 -0.058 0.000 2.065 19 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 19 F C 2.596 178.386 175.800 -0.017 0.000 1.112 19 F CA 0.743 58.729 58.000 -0.023 0.000 1.212 19 F CB -0.637 38.367 39.000 0.006 0.000 0.975 19 F HN 0.175 nan 8.300 nan 0.000 0.476 20 G N -0.243 108.650 108.800 0.155 0.000 2.469 20 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 20 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 20 G C 1.177 176.101 174.900 0.040 0.000 1.136 20 G CA 1.472 46.607 45.100 0.058 0.000 0.759 20 G HN 0.261 nan 8.290 nan 0.000 0.562 21 D N 0.309 120.733 120.400 0.040 0.000 2.085 21 D HA 0.006 4.646 4.640 -0.001 0.000 0.199 21 D C 2.532 178.857 176.300 0.042 0.000 0.981 21 D CA 0.786 54.803 54.000 0.027 0.000 0.834 21 D CB -0.122 40.684 40.800 0.010 0.000 0.992 21 D HN 0.283 nan 8.370 nan 0.000 0.457 22 R N -0.104 120.433 120.500 0.062 0.000 2.397 22 R HA 0.408 4.748 4.340 -0.001 0.000 0.241 22 R C 0.682 177.042 176.300 0.099 0.000 0.914 22 R CA 0.245 56.385 56.100 0.066 0.000 1.071 22 R CB 1.371 31.699 30.300 0.047 0.000 1.116 22 R HN 0.145 nan 8.270 nan 0.000 0.524 23 G N 0.861 109.740 108.800 0.131 0.000 2.699 23 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.686 23 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.686 23 G C -0.099 174.904 174.900 0.171 0.000 1.301 23 G CA -0.416 44.773 45.100 0.149 0.000 0.816 23 G HN 0.128 nan 8.290 nan 0.000 0.595 24 F N 0.582 120.458 119.950 -0.123 0.000 2.113 24 F HA 0.041 4.568 4.527 -0.000 0.000 0.297 24 F C 2.534 178.231 175.800 -0.172 0.000 1.103 24 F CA 2.507 60.227 58.000 -0.467 0.000 1.248 24 F CB 0.105 38.774 39.000 -0.553 0.000 0.999 24 F HN 0.552 nan 8.300 nan 0.000 0.475 25 E N 0.337 120.575 120.200 0.062 0.000 2.046 25 E HA -0.195 4.154 4.350 -0.001 0.000 0.190 25 E C 2.423 178.992 176.600 -0.051 0.000 0.982 25 E CA 1.451 57.858 56.400 0.011 0.000 0.800 25 E CB -0.564 29.216 29.700 0.134 0.000 0.756 25 E HN 0.536 nan 8.360 nan 0.000 0.449 26 I N 1.407 121.975 120.570 -0.004 0.000 2.546 26 I HA -0.097 4.073 4.170 -0.001 0.000 0.255 26 I C 0.227 176.343 176.117 -0.001 0.000 1.163 26 I CA 0.634 61.930 61.300 -0.006 0.000 1.457 26 I CB 0.270 38.276 38.000 0.009 0.000 1.092 26 I HN -0.109 nan 8.210 nan 0.000 0.434 27 T N 2.121 116.693 114.554 0.031 0.000 2.799 27 T HA 0.178 4.527 4.350 -0.001 0.000 0.296 27 T C 0.240 174.932 174.700 -0.013 0.000 0.947 27 T CA -0.110 62.019 62.100 0.048 0.000 1.141 27 T CB 0.582 69.573 68.868 0.204 0.000 0.891 27 T HN 0.430 nan 8.240 nan 0.000 0.533 31 R N 1.449 121.914 120.500 -0.059 0.000 2.075 31 R HA 0.328 4.668 4.340 -0.001 0.000 0.226 31 R C 1.897 178.128 176.300 -0.115 0.000 1.114 31 R CA 1.392 57.447 56.100 -0.075 0.000 0.972 31 R CB -0.684 29.571 30.300 -0.074 0.000 0.869 31 R HN 0.254 nan 8.270 nan 0.000 0.437 32 I N 0.864 121.333 120.570 -0.169 0.000 2.226 32 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 32 I C 2.350 178.385 176.117 -0.137 0.000 1.100 32 I CA 1.380 62.550 61.300 -0.217 0.000 1.374 32 I CB -0.445 37.360 38.000 -0.325 0.000 1.057 32 I HN 0.338 nan 8.210 nan 0.000 0.413 33 A N 0.712 123.476 122.820 -0.094 0.000 1.948 33 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 33 A C 2.509 180.072 177.584 -0.034 0.000 1.177 33 A CA 2.123 54.134 52.037 -0.042 0.000 0.636 33 A CB -0.850 18.145 19.000 -0.008 0.000 0.815 33 A HN 0.461 nan 8.150 nan 0.000 0.449 34 A N -0.396 122.398 122.820 -0.042 0.000 1.873 34 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 34 A C 2.182 179.740 177.584 -0.043 0.000 1.186 34 A CA 1.909 53.926 52.037 -0.035 0.000 0.616 34 A CB -0.427 18.554 19.000 -0.032 0.000 0.823 34 A HN 0.465 nan 8.150 nan 0.000 0.442 35 R N 0.060 120.522 120.500 -0.064 0.000 2.120 35 R HA 0.017 4.357 4.340 -0.001 0.000 0.234 35 R C 1.802 178.065 176.300 -0.061 0.000 1.123 35 R CA 1.645 57.705 56.100 -0.068 0.000 0.975 35 R CB -0.516 29.727 30.300 -0.095 0.000 0.866 35 R HN 0.396 nan 8.270 nan 0.000 0.446 36 A N 0.020 122.803 122.820 -0.062 0.000 2.218 36 A HA 0.106 4.425 4.320 -0.001 0.000 0.209 36 A C -0.006 177.563 177.584 -0.024 0.000 1.168 36 A CA 0.539 52.548 52.037 -0.047 0.000 0.804 36 A CB -0.133 18.837 19.000 -0.050 0.000 0.834 36 A HN 0.517 nan 8.150 nan 0.000 0.482 37 E N -1.086 119.102 120.200 -0.021 0.000 2.513 37 E HA -0.155 4.195 4.350 -0.001 0.000 0.257 37 E C -0.284 176.318 176.600 0.003 0.000 1.098 37 E CA 0.497 56.891 56.400 -0.009 0.000 0.752 37 E CB -2.485 27.209 29.700 -0.009 0.000 1.324 37 E HN 0.819 nan 8.360 nan 0.000 0.403 38 V N -3.498 116.421 119.914 0.008 0.000 3.040 38 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 38 V C 0.501 176.613 176.094 0.031 0.000 1.115 38 V CA -0.622 61.694 62.300 0.026 0.000 0.998 38 V CB 2.013 33.862 31.823 0.044 0.000 1.042 38 V HN 0.131 nan 8.190 nan 0.000 0.433 39 S N 0.600 116.324 115.700 0.041 0.000 2.569 39 S HA 0.108 4.577 4.470 -0.001 0.000 0.274 39 S C 1.123 175.766 174.600 0.071 0.000 1.353 39 S CA 0.491 58.720 58.200 0.048 0.000 1.023 39 S CB 0.553 63.781 63.200 0.046 0.000 0.876 39 S HN 1.003 nan 8.310 nan 0.000 0.540 40 K N 2.134 122.587 120.400 0.088 0.000 2.097 40 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 40 K C 2.194 178.938 176.600 0.239 0.000 1.049 40 K CA 1.226 57.603 56.287 0.151 0.000 0.933 40 K CB -0.100 32.505 32.500 0.176 0.000 0.717 40 K HN 0.588 nan 8.250 nan 0.000 0.442 41 R N -0.417 120.187 120.500 0.173 0.000 2.115 41 R HA -0.036 4.303 4.340 -0.001 0.000 0.226 41 R C 2.142 178.529 176.300 0.146 0.000 1.100 41 R CA 1.642 57.844 56.100 0.169 0.000 0.980 41 R CB -0.131 30.216 30.300 0.078 0.000 0.875 41 R HN 0.203 nan 8.270 nan 0.000 0.445 42 T N 0.102 114.722 114.554 0.110 0.000 2.788 42 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 42 T C 1.860 176.653 174.700 0.154 0.000 1.044 42 T CA 1.266 63.426 62.100 0.099 0.000 1.139 42 T CB -0.114 68.808 68.868 0.090 0.000 0.867 42 T HN -0.001 nan 8.240 nan 0.000 0.454 43 V N -0.118 119.886 119.914 0.150 0.000 2.358 43 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 43 V C 1.950 178.138 176.094 0.157 0.000 1.047 43 V CA 1.366 63.756 62.300 0.149 0.000 1.035 43 V CB -0.646 31.190 31.823 0.022 0.000 0.658 43 V HN 0.521 nan 8.190 nan 0.000 0.452 44 Y N 1.313 121.679 120.300 0.111 0.000 2.509 44 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 44 Y C 2.306 178.247 175.900 0.068 0.000 1.133 44 Y CA 1.387 59.546 58.100 0.097 0.000 1.283 44 Y CB -0.025 38.471 38.460 0.061 0.000 1.001 44 Y HN 0.541 nan 8.280 nan 0.000 0.555 45 N N -2.415 116.382 118.700 0.162 0.000 2.254 45 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 45 N C 1.128 176.585 175.510 -0.089 0.000 1.107 45 N CA 0.136 53.201 53.050 0.026 0.000 0.869 45 N CB -0.062 38.400 38.487 -0.041 0.000 0.983 45 N HN 0.301 nan 8.380 nan 0.000 0.487 46 H N 0.238 119.305 119.070 -0.005 0.000 2.361 46 H HA 0.200 4.755 4.556 -0.001 0.000 0.308 46 H C -0.333 174.764 175.328 -0.385 0.000 1.053 46 H CA 0.590 56.531 56.048 -0.179 0.000 1.377 46 H CB 0.195 29.875 29.762 -0.138 0.000 1.434 46 H HN 0.116 nan 8.280 nan 0.000 0.548 47 F N 1.363 121.401 119.950 0.148 0.000 2.359 47 F HA 0.288 4.815 4.527 -0.001 0.000 0.370 47 F C -1.622 174.229 175.800 0.086 0.000 1.077 47 F CA -2.293 55.762 58.000 0.091 0.000 1.136 47 F CB 1.519 40.546 39.000 0.045 0.000 1.387 47 F HN -0.049 nan 8.300 nan 0.000 0.468 48 P HA -0.149 nan 4.420 nan 0.000 0.221 48 P C -0.161 177.331 177.300 0.319 0.000 1.141 48 P CA 1.296 64.549 63.100 0.255 0.000 0.794 48 P CB 0.145 31.948 31.700 0.172 0.000 0.764 49 S N -4.102 111.762 115.700 0.273 0.000 2.565 49 S HA 0.371 4.841 4.470 -0.001 0.000 0.269 49 S C 0.473 175.185 174.600 0.187 0.000 1.153 49 S CA -1.015 57.332 58.200 0.245 0.000 0.835 49 S CB 1.580 64.918 63.200 0.231 0.000 1.122 49 S HN -0.256 nan 8.310 nan 0.000 0.462 50 K N 0.274 120.756 120.400 0.138 0.000 2.209 50 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 50 K C 1.290 178.072 176.600 0.304 0.000 1.048 50 K CA 1.292 57.655 56.287 0.126 0.000 0.940 50 K CB -0.106 32.408 32.500 0.024 0.000 0.729 50 K HN 0.550 nan 8.250 nan 0.000 0.451 51 E N 0.679 121.055 120.200 0.294 0.000 2.150 51 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 51 E C 1.653 178.455 176.600 0.336 0.000 0.985 51 E CA 0.845 57.440 56.400 0.325 0.000 0.814 51 E CB 0.053 29.914 29.700 0.268 0.000 0.752 51 E HN 0.369 nan 8.360 nan 0.000 0.466 52 E N 0.096 120.491 120.200 0.326 0.000 2.274 52 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 52 E C 1.809 178.630 176.600 0.368 0.000 0.996 52 E CA 0.114 56.743 56.400 0.383 0.000 0.840 52 E CB 0.223 30.186 29.700 0.439 0.000 0.772 52 E HN 0.082 nan 8.360 nan 0.000 0.491 53 L N 0.133 121.462 121.223 0.177 0.000 2.027 53 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 53 L C 2.228 179.132 176.870 0.057 0.000 1.074 53 L CA 1.462 56.239 54.840 -0.106 0.000 0.745 53 L CB -1.382 40.699 42.059 0.036 0.000 0.898 53 L HN 0.212 nan 8.230 nan 0.000 0.433 54 F N 0.922 120.878 119.950 0.009 0.000 2.126 54 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 54 F C 2.384 177.869 175.800 -0.525 0.000 1.096 54 F CA 1.454 59.224 58.000 -0.385 0.000 1.255 54 F CB -0.237 38.354 39.000 -0.681 0.000 0.997 54 F HN 0.062 nan 8.300 nan 0.000 0.479 55 A N -0.091 122.516 122.820 -0.354 0.000 1.892 55 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 55 A C 1.617 178.947 177.584 -0.422 0.000 1.188 55 A CA 1.383 53.143 52.037 -0.462 0.000 0.631 55 A CB -0.788 18.243 19.000 0.052 0.000 0.822 55 A HN 0.408 nan 8.150 nan 0.000 0.447 59 Q N 1.421 120.823 119.800 -0.664 0.000 2.062 59 Q HA -0.204 4.136 4.340 -0.001 0.000 0.209 59 Q C 2.132 178.074 176.000 -0.096 0.000 0.996 59 Q CA 2.259 57.947 55.803 -0.192 0.000 0.859 59 Q CB 0.011 28.720 28.738 -0.048 0.000 0.920 59 Q HN 0.205 nan 8.270 nan 0.000 0.415 60 R N -0.201 120.200 120.500 -0.164 0.000 2.080 60 R HA -0.154 4.185 4.340 -0.001 0.000 0.236 60 R C 2.388 178.636 176.300 -0.086 0.000 1.137 60 R CA 1.480 57.523 56.100 -0.096 0.000 0.943 60 R CB -1.278 28.948 30.300 -0.123 0.000 0.846 60 R HN 0.395 nan 8.270 nan 0.000 0.431 61 L N 0.138 121.222 121.223 -0.231 0.000 2.081 61 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 61 L C 2.110 179.020 176.870 0.066 0.000 1.080 61 L CA 1.604 56.327 54.840 -0.196 0.000 0.754 61 L CB -0.406 41.405 42.059 -0.413 0.000 0.893 61 L HN 0.205 nan 8.230 nan 0.000 0.433 62 W N -0.181 121.093 121.300 -0.042 0.000 2.388 62 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 62 W C 2.379 178.914 176.519 0.026 0.000 1.212 62 W CA 0.649 57.991 57.345 -0.005 0.000 1.271 62 W CB -1.321 28.126 29.460 -0.021 0.000 1.126 62 W HN 0.288 nan 8.180 nan 0.000 0.535 63 N N -0.147 118.695 118.700 0.238 0.000 2.443 63 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 63 N C 1.469 177.059 175.510 0.133 0.000 1.037 63 N CA 1.497 54.639 53.050 0.155 0.000 0.896 63 N CB -0.787 37.763 38.487 0.106 0.000 0.959 63 N HN 0.099 nan 8.380 nan 0.000 0.442 64 C N 0.266 119.667 119.300 0.168 0.000 2.468 64 C HA 0.352 4.812 4.460 -0.001 0.000 0.277 64 C C 1.673 176.731 174.990 0.113 0.000 1.400 64 C CA -0.760 58.351 59.018 0.154 0.000 1.770 64 C CB -1.106 26.793 27.740 0.265 0.000 1.905 64 C HN 0.361 nan 8.230 nan 0.000 0.519 71 V N -1.522 118.433 119.914 0.067 0.000 1.531 71 V HA -0.257 3.862 4.120 -0.001 0.000 0.035 71 V C 0.696 176.910 176.094 0.201 0.000 1.135 71 V CA 1.715 64.079 62.300 0.106 0.000 1.980 71 V CB -2.571 29.316 31.823 0.107 0.000 1.692 71 V HN 0.367 nan 8.190 nan 0.000 0.821 72 V N 0.796 120.813 119.914 0.171 0.000 2.775 72 V HA 0.517 4.637 4.120 -0.001 0.000 0.299 72 V C 0.331 176.582 176.094 0.262 0.000 1.062 72 V CA 0.040 62.458 62.300 0.197 0.000 1.063 72 V CB 1.403 33.294 31.823 0.113 0.000 0.994 72 V HN 0.765 nan 8.190 nan 0.000 0.483 73 Y N 6.367 126.725 120.300 0.097 0.000 2.377 73 Y HA 0.408 4.957 4.550 -0.000 0.000 0.330 73 Y C 0.532 176.416 175.900 -0.026 0.000 1.108 73 Y CA -0.262 57.808 58.100 -0.050 0.000 1.308 73 Y CB 0.385 38.565 38.460 -0.467 0.000 1.216 73 Y HN 0.552 nan 8.280 nan 0.000 0.518 74 R N 8.478 128.555 120.500 -0.706 0.000 2.247 74 R HA 0.214 4.554 4.340 -0.001 0.000 0.329 74 R C -1.950 173.859 176.300 -0.820 0.000 1.014 74 R CA -1.800 53.971 56.100 -0.548 0.000 0.907 74 R CB 0.919 31.080 30.300 -0.231 0.000 1.146 74 R HN 0.573 nan 8.270 nan 0.000 0.499 75 P HA -0.123 nan 4.420 nan 0.000 0.223 75 P C 0.688 177.892 177.300 -0.161 0.000 1.151 75 P CA 0.742 63.662 63.100 -0.300 0.000 0.787 75 P CB 0.410 32.103 31.700 -0.012 0.000 0.788 76 L N -0.597 120.538 121.223 -0.147 0.000 2.592 76 L HA 0.092 4.432 4.340 -0.001 0.000 0.227 76 L C 1.182 178.014 176.870 -0.063 0.000 1.127 76 L CA 0.043 54.837 54.840 -0.076 0.000 0.884 76 L CB -0.461 41.562 42.059 -0.059 0.000 1.065 76 L HN -0.110 nan 8.230 nan 0.000 0.457 77 V N -4.702 115.161 119.914 -0.085 0.000 3.155 77 V HA 0.749 4.869 4.120 -0.001 0.000 0.313 77 V C 0.310 176.397 176.094 -0.011 0.000 1.162 77 V CA -0.773 61.502 62.300 -0.041 0.000 1.048 77 V CB 1.443 33.245 31.823 -0.035 0.000 1.092 77 V HN 0.147 nan 8.190 nan 0.000 0.447 78 S N 0.964 116.678 115.700 0.024 0.000 2.573 78 S HA 0.239 4.709 4.470 -0.001 0.000 0.277 78 S C 1.005 175.679 174.600 0.123 0.000 1.346 78 S CA -0.049 58.189 58.200 0.064 0.000 1.034 78 S CB 0.213 63.449 63.200 0.059 0.000 0.879 78 S HN 0.820 nan 8.310 nan 0.000 0.528 79 L N 0.756 122.093 121.223 0.191 0.000 2.046 79 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 79 L C 3.077 180.098 176.870 0.252 0.000 1.077 79 L CA 1.626 56.677 54.840 0.352 0.000 0.747 79 L CB -0.558 41.739 42.059 0.397 0.000 0.896 79 L HN 0.771 nan 8.230 nan 0.000 0.432 80 R N 0.408 120.998 120.500 0.151 0.000 2.080 80 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 80 R C 2.189 178.513 176.300 0.039 0.000 1.137 80 R CA 1.758 57.907 56.100 0.082 0.000 0.943 80 R CB -0.136 30.209 30.300 0.076 0.000 0.846 80 R HN 0.323 nan 8.270 nan 0.000 0.431 81 E N 0.129 120.356 120.200 0.045 0.000 2.082 81 E HA -0.340 4.010 4.350 -0.001 0.000 0.215 81 E C 2.082 178.682 176.600 -0.000 0.000 1.048 81 E CA 2.397 58.810 56.400 0.023 0.000 0.869 81 E CB -0.138 29.576 29.700 0.023 0.000 0.773 81 E HN 0.577 nan 8.360 nan 0.000 0.466 82 Q N -0.075 119.741 119.800 0.026 0.000 2.172 82 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 82 Q C 2.126 177.996 176.000 -0.217 0.000 0.964 82 Q CA 0.864 56.665 55.803 -0.004 0.000 0.855 82 Q CB -0.106 28.739 28.738 0.179 0.000 0.918 82 Q HN 0.208 nan 8.270 nan 0.000 0.444 83 L N 0.614 121.664 121.223 -0.289 0.000 2.270 83 L HA 0.081 4.421 4.340 -0.001 0.000 0.210 83 L C 1.976 178.632 176.870 -0.356 0.000 1.104 83 L CA 0.886 55.384 54.840 -0.571 0.000 0.804 83 L CB -0.279 41.468 42.059 -0.520 0.000 0.937 83 L HN 0.281 nan 8.230 nan 0.000 0.450 84 L N -0.651 120.481 121.223 -0.152 0.000 2.056 84 L HA -0.220 4.120 4.340 -0.001 0.000 0.207 84 L C 2.466 179.351 176.870 0.026 0.000 1.078 84 L CA 1.680 56.505 54.840 -0.025 0.000 0.749 84 L CB -0.239 41.864 42.059 0.073 0.000 0.901 84 L HN 0.447 nan 8.230 nan 0.000 0.433 85 E N -0.120 120.059 120.200 -0.035 0.000 2.085 85 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 85 E C 2.232 178.790 176.600 -0.070 0.000 0.994 85 E CA 1.193 57.582 56.400 -0.018 0.000 0.801 85 E CB 0.105 29.777 29.700 -0.047 0.000 0.743 85 E HN 0.296 nan 8.360 nan 0.000 0.453 86 L N 0.521 121.592 121.223 -0.253 0.000 2.005 86 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 86 L C 2.450 179.177 176.870 -0.239 0.000 1.072 86 L CA 1.148 55.778 54.840 -0.349 0.000 0.744 86 L CB -0.993 40.566 42.059 -0.834 0.000 0.895 86 L HN 0.219 nan 8.230 nan 0.000 0.433 87 L N -2.029 118.998 121.223 -0.325 0.000 2.013 87 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 87 L C 2.348 179.099 176.870 -0.199 0.000 1.073 87 L CA 1.871 56.553 54.840 -0.264 0.000 0.753 87 L CB -1.140 40.707 42.059 -0.353 0.000 0.890 87 L HN 0.311 nan 8.230 nan 0.000 0.432 88 W N -0.788 120.442 121.300 -0.116 0.000 2.436 88 W HA -0.037 4.622 4.660 -0.001 0.000 0.284 88 W C 2.430 178.902 176.519 -0.079 0.000 1.225 88 W CA 0.983 58.275 57.345 -0.087 0.000 1.271 88 W CB -0.532 28.877 29.460 -0.084 0.000 1.114 88 W HN 0.208 nan 8.180 nan 0.000 0.559 89 G N 0.404 109.300 108.800 0.159 0.000 2.421 89 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 89 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 89 G C 0.937 175.846 174.900 0.015 0.000 1.171 89 G CA 0.648 45.793 45.100 0.074 0.000 0.775 89 G HN -0.020 nan 8.290 nan 0.000 0.543 93 N N 1.265 119.805 118.700 -0.266 0.000 2.171 93 N HA -0.059 4.681 4.740 -0.001 0.000 0.184 93 N C 1.509 176.654 175.510 -0.608 0.000 1.021 93 N CA 1.069 53.745 53.050 -0.624 0.000 0.854 93 N CB 0.059 37.844 38.487 -1.170 0.000 0.994 93 N HN -0.002 nan 8.380 nan 0.000 0.426 94 L N 0.909 121.908 121.223 -0.374 0.000 2.127 94 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 94 L C 1.565 178.452 176.870 0.029 0.000 1.089 94 L CA 1.575 56.384 54.840 -0.052 0.000 0.757 94 L CB -1.056 40.988 42.059 -0.025 0.000 0.899 94 L HN 0.088 nan 8.230 nan 0.000 0.434 95 T N -1.607 112.944 114.554 -0.005 0.000 3.223 95 T HA 0.052 4.402 4.350 -0.001 0.000 0.259 95 T C -0.100 174.625 174.700 0.041 0.000 1.015 95 T CA -0.170 61.949 62.100 0.032 0.000 0.908 95 T CB -0.274 68.622 68.868 0.046 0.000 1.054 95 T HN 0.111 nan 8.240 nan 0.000 0.567 96 D N 0.704 121.135 120.400 0.053 0.000 2.441 96 D HA 0.255 4.895 4.640 -0.001 0.000 0.231 96 D C 1.452 177.834 176.300 0.136 0.000 1.073 96 D CA -0.390 53.658 54.000 0.081 0.000 0.850 96 D CB 1.287 42.125 40.800 0.064 0.000 1.062 96 D HN 0.086 nan 8.370 nan 0.000 0.524 97 S N 2.105 117.853 115.700 0.081 0.000 2.400 97 S HA -0.198 4.271 4.470 -0.001 0.000 0.232 97 S C 1.773 176.405 174.600 0.052 0.000 1.025 97 S CA 1.163 59.396 58.200 0.055 0.000 0.993 97 S CB -0.239 62.978 63.200 0.028 0.000 0.808 97 S HN 0.325 nan 8.310 nan 0.000 0.478 98 S N 1.221 116.961 115.700 0.067 0.000 2.368 98 S HA 0.017 4.486 4.470 -0.001 0.000 0.225 98 S C 1.347 175.982 174.600 0.058 0.000 1.030 98 S CA 1.318 59.548 58.200 0.050 0.000 0.999 98 S CB -0.615 62.618 63.200 0.055 0.000 0.844 98 S HN 0.650 nan 8.310 nan 0.000 0.459 99 F N 2.216 122.156 119.950 -0.015 0.000 2.113 99 F HA -0.018 4.509 4.527 -0.001 0.000 0.297 99 F C 1.798 177.584 175.800 -0.023 0.000 1.103 99 F CA 1.214 59.206 58.000 -0.013 0.000 1.248 99 F CB -0.387 38.617 39.000 0.006 0.000 0.999 99 F HN 0.070 nan 8.300 nan 0.000 0.475 100 L N 0.104 121.388 121.223 0.103 0.000 2.083 100 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 100 L C 2.078 178.841 176.870 -0.177 0.000 1.083 100 L CA 1.398 56.200 54.840 -0.064 0.000 0.752 100 L CB -0.825 41.226 42.059 -0.014 0.000 0.899 100 L HN 0.119 nan 8.230 nan 0.000 0.433 101 D N -0.232 120.100 120.400 -0.114 0.000 2.084 101 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 101 D C 2.061 178.273 176.300 -0.147 0.000 0.990 101 D CA 0.911 54.848 54.000 -0.105 0.000 0.826 101 D CB -0.223 40.544 40.800 -0.054 0.000 0.971 101 D HN 0.028 nan 8.370 nan 0.000 0.453 102 L N 1.015 122.125 121.223 -0.188 0.000 2.042 102 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 102 L C 2.145 178.817 176.870 -0.330 0.000 1.076 102 L CA 1.626 56.323 54.840 -0.239 0.000 0.749 102 L CB -1.310 40.590 42.059 -0.266 0.000 0.893 102 L HN -0.009 nan 8.230 nan 0.000 0.432 103 A N -0.807 121.744 122.820 -0.448 0.000 1.933 103 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 103 A C 2.519 179.947 177.584 -0.260 0.000 1.175 103 A CA 1.716 53.519 52.037 -0.390 0.000 0.628 103 A CB -0.531 18.234 19.000 -0.392 0.000 0.814 103 A HN 0.453 nan 8.150 nan 0.000 0.444 104 R N -0.358 119.990 120.500 -0.253 0.000 2.066 104 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 104 R C 2.200 178.415 176.300 -0.142 0.000 1.131 104 R CA 1.676 57.659 56.100 -0.196 0.000 0.955 104 R CB -0.515 29.687 30.300 -0.164 0.000 0.851 104 R HN 0.454 nan 8.270 nan 0.000 0.432 105 V N -0.216 119.624 119.914 -0.124 0.000 2.287 105 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 105 V C 1.935 177.937 176.094 -0.154 0.000 1.053 105 V CA 2.152 64.395 62.300 -0.095 0.000 1.027 105 V CB -0.371 31.434 31.823 -0.030 0.000 0.646 105 V HN 0.198 nan 8.190 nan 0.000 0.447 106 V N 0.100 119.894 119.914 -0.199 0.000 2.295 106 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 106 V C 2.673 178.712 176.094 -0.092 0.000 1.049 106 V CA 2.224 64.412 62.300 -0.186 0.000 1.024 106 V CB -0.483 31.148 31.823 -0.320 0.000 0.648 106 V HN 0.505 nan 8.190 nan 0.000 0.447 107 V N 0.858 120.722 119.914 -0.085 0.000 2.332 107 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 107 V C 2.615 178.642 176.094 -0.112 0.000 1.055 107 V CA 2.233 64.520 62.300 -0.022 0.000 1.038 107 V CB -1.446 30.404 31.823 0.045 0.000 0.651 107 V HN 0.620 nan 8.190 nan 0.000 0.450 108 G N -0.601 108.087 108.800 -0.187 0.000 2.422 108 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 108 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 108 G C 1.654 176.283 174.900 -0.452 0.000 1.140 108 G CA 0.865 45.733 45.100 -0.387 0.000 0.775 108 G HN 0.619 nan 8.290 nan 0.000 0.545 109 A N 0.530 123.184 122.820 -0.275 0.000 2.066 109 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 109 A C 2.522 179.895 177.584 -0.352 0.000 1.157 109 A CA 2.260 54.091 52.037 -0.343 0.000 0.670 109 A CB -0.514 18.063 19.000 -0.706 0.000 0.804 109 A HN 0.486 nan 8.150 nan 0.000 0.453 110 T N -2.046 112.364 114.554 -0.240 0.000 3.040 110 T HA 0.061 4.411 4.350 -0.001 0.000 0.252 110 T C 1.876 176.525 174.700 -0.085 0.000 1.064 110 T CA 0.711 62.719 62.100 -0.153 0.000 1.110 110 T CB -0.538 68.306 68.868 -0.040 0.000 0.921 110 T HN 0.575 nan 8.240 nan 0.000 0.480 111 I N -0.050 120.455 120.570 -0.108 0.000 2.233 111 I HA -0.075 4.094 4.170 -0.001 0.000 0.243 111 I C 2.292 178.428 176.117 0.032 0.000 1.093 111 I CA 1.361 62.629 61.300 -0.053 0.000 1.380 111 I CB -0.825 37.132 38.000 -0.071 0.000 1.067 111 I HN 0.228 nan 8.210 nan 0.000 0.413 112 H N 0.423 119.478 119.070 -0.025 0.000 2.521 112 H HA 0.047 4.603 4.556 -0.001 0.000 0.286 112 H C 0.742 176.053 175.328 -0.028 0.000 1.034 112 H CA 0.571 56.609 56.048 -0.016 0.000 1.278 112 H CB 0.157 29.919 29.762 0.000 0.000 1.386 112 H HN 0.333 nan 8.280 nan 0.000 0.567 113 S N 0.686 116.409 115.700 0.038 0.000 2.399 113 S HA 0.137 4.606 4.470 -0.001 0.000 0.215 113 S C -1.839 172.747 174.600 -0.024 0.000 1.456 113 S CA -1.815 56.380 58.200 -0.009 0.000 1.199 113 S CB 0.630 63.791 63.200 -0.065 0.000 1.063 113 S HN -0.012 nan 8.310 nan 0.000 0.476 114 P HA -0.256 nan 4.420 nan 0.000 0.218 114 P C 1.203 178.501 177.300 -0.003 0.000 1.152 114 P CA 1.667 64.768 63.100 0.002 0.000 0.857 114 P CB 0.057 31.762 31.700 0.007 0.000 0.787 115 E N 0.978 121.174 120.200 -0.006 0.000 2.106 115 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 115 E C 2.186 178.783 176.600 -0.005 0.000 0.984 115 E CA 0.881 57.278 56.400 -0.005 0.000 0.806 115 E CB -0.566 29.136 29.700 0.002 0.000 0.750 115 E HN 0.295 nan 8.360 nan 0.000 0.458 116 R N 0.496 120.979 120.500 -0.027 0.000 2.223 116 R HA 0.292 4.632 4.340 -0.001 0.000 0.198 116 R C 2.248 178.624 176.300 0.127 0.000 0.984 116 R CA 0.671 56.784 56.100 0.023 0.000 1.018 116 R CB -0.210 29.974 30.300 -0.193 0.000 0.945 116 R HN 0.151 nan 8.270 nan 0.000 0.479 117 A N 1.809 124.647 122.820 0.029 0.000 1.865 117 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 117 A C 2.211 179.848 177.584 0.090 0.000 1.191 117 A CA 1.719 53.803 52.037 0.078 0.000 0.623 117 A CB -0.848 18.171 19.000 0.030 0.000 0.826 117 A HN 0.564 nan 8.150 nan 0.000 0.444 118 Q N -0.546 119.276 119.800 0.037 0.000 2.217 118 Q HA -0.179 4.160 4.340 -0.001 0.000 0.209 118 Q C 1.969 177.952 176.000 -0.029 0.000 0.988 118 Q CA 2.161 57.968 55.803 0.008 0.000 0.878 118 Q CB -0.275 28.460 28.738 -0.005 0.000 0.909 118 Q HN 0.682 nan 8.270 nan 0.000 0.424 119 V N -2.183 117.691 119.914 -0.068 0.000 2.599 119 V HA -0.062 4.058 4.120 -0.001 0.000 0.245 119 V C 0.615 176.522 176.094 -0.311 0.000 1.046 119 V CA 0.815 62.955 62.300 -0.266 0.000 1.065 119 V CB -0.327 31.225 31.823 -0.452 0.000 0.703 119 V HN 0.465 nan 8.190 nan 0.000 0.464 120 W N 1.954 123.297 121.300 0.072 0.000 3.364 120 W HA 0.516 5.176 4.660 -0.000 0.000 0.397 120 W C 0.513 177.102 176.519 0.116 0.000 1.107 120 W CA -0.536 56.886 57.345 0.128 0.000 1.892 120 W CB -0.187 29.404 29.460 0.219 0.000 1.027 120 W HN 0.312 nan 8.180 nan 0.000 0.761 129 E N 0.598 120.772 120.200 -0.044 0.000 2.171 129 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 129 E C 1.392 178.056 176.600 0.106 0.000 0.997 129 E CA 2.273 58.689 56.400 0.026 0.000 0.810 129 E CB -0.312 29.378 29.700 -0.016 0.000 0.738 129 E HN 0.310 nan 8.360 nan 0.000 0.467 130 T N 0.148 114.771 114.554 0.115 0.000 2.620 130 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 130 T C 1.386 176.336 174.700 0.418 0.000 1.044 130 T CA 1.976 64.219 62.100 0.239 0.000 1.161 130 T CB -0.572 68.454 68.868 0.264 0.000 0.862 130 T HN 0.309 nan 8.240 nan 0.000 0.438 131 F N 0.947 120.947 119.950 0.083 0.000 2.259 131 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 131 F C 2.959 178.845 175.800 0.143 0.000 1.088 131 F CA 0.582 58.617 58.000 0.058 0.000 1.358 131 F CB -0.226 38.740 39.000 -0.057 0.000 1.040 131 F HN 0.254 nan 8.300 nan 0.000 0.505 132 S N 0.569 116.460 115.700 0.318 0.000 2.414 132 S HA -0.057 4.412 4.470 -0.001 0.000 0.227 132 S C 2.030 176.731 174.600 0.168 0.000 1.022 132 S CA 0.713 59.043 58.200 0.217 0.000 0.958 132 S CB -0.309 62.984 63.200 0.156 0.000 0.797 132 S HN 0.210 nan 8.310 nan 0.000 0.493 133 A N 0.470 123.393 122.820 0.171 0.000 1.929 133 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 133 A C 1.874 179.529 177.584 0.118 0.000 1.176 133 A CA 0.990 53.095 52.037 0.114 0.000 0.628 133 A CB -1.362 17.705 19.000 0.111 0.000 0.816 133 A HN 0.807 nan 8.150 nan 0.000 0.444 134 W N 0.600 121.919 121.300 0.032 0.000 2.363 134 W HA -0.157 4.503 4.660 -0.000 0.000 0.296 134 W C 1.673 178.150 176.519 -0.070 0.000 1.212 134 W CA 1.882 59.236 57.345 0.015 0.000 1.260 134 W CB -0.096 29.371 29.460 0.011 0.000 1.131 134 W HN 0.302 nan 8.180 nan 0.000 0.530 135 I N 0.938 121.665 120.570 0.261 0.000 2.202 135 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 135 I C 2.666 178.704 176.117 -0.131 0.000 1.091 135 I CA 1.948 63.315 61.300 0.111 0.000 1.368 135 I CB -0.592 37.539 38.000 0.219 0.000 1.058 135 I HN 0.028 nan 8.210 nan 0.000 0.410 136 R N 1.499 121.943 120.500 -0.094 0.000 2.148 136 R HA 0.000 4.340 4.340 -0.001 0.000 0.227 136 R C 2.170 178.315 176.300 -0.257 0.000 1.103 136 R CA 1.205 57.226 56.100 -0.132 0.000 0.983 136 R CB -0.609 29.656 30.300 -0.059 0.000 0.874 136 R HN 0.238 nan 8.270 nan 0.000 0.451 137 A N 1.685 124.270 122.820 -0.392 0.000 1.897 137 A HA 0.096 4.416 4.320 -0.001 0.000 0.215 137 A C 2.523 179.502 177.584 -1.009 0.000 1.181 137 A CA 1.252 52.934 52.037 -0.592 0.000 0.620 137 A CB -0.707 17.948 19.000 -0.575 0.000 0.821 137 A HN 0.494 nan 8.150 nan 0.000 0.443 138 A N -0.577 121.460 122.820 -1.304 0.000 1.933 138 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 138 A C 2.117 179.396 177.584 -0.510 0.000 1.175 138 A CA 1.675 53.015 52.037 -1.162 0.000 0.628 138 A CB -0.519 17.896 19.000 -0.975 0.000 0.814 138 A HN 0.664 nan 8.150 nan 0.000 0.444 139 Q N -0.774 118.809 119.800 -0.361 0.000 2.079 139 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 139 Q C 2.109 178.003 176.000 -0.177 0.000 0.974 139 Q CA 1.575 57.258 55.803 -0.200 0.000 0.840 139 Q CB -0.168 28.487 28.738 -0.140 0.000 0.898 139 Q HN 0.503 nan 8.270 nan 0.000 0.430 140 K N 1.028 121.305 120.400 -0.204 0.000 2.044 140 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 140 K C 1.480 178.000 176.600 -0.134 0.000 1.049 140 K CA 1.544 57.740 56.287 -0.152 0.000 0.927 140 K CB -0.235 32.175 32.500 -0.149 0.000 0.713 140 K HN 0.073 nan 8.250 nan 0.000 0.443 141 D N -1.143 119.145 120.400 -0.186 0.000 2.378 141 D HA -0.012 4.627 4.640 -0.001 0.000 0.227 141 D C 0.688 176.953 176.300 -0.059 0.000 1.012 141 D CA 1.020 54.966 54.000 -0.091 0.000 0.905 141 D CB -0.057 40.726 40.800 -0.030 0.000 0.895 141 D HN 0.366 nan 8.370 nan 0.000 0.532 142 G N 0.572 109.321 108.800 -0.085 0.000 2.143 142 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.249 142 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.249 142 G C 1.267 176.140 174.900 -0.047 0.000 0.981 142 G CA 0.388 45.453 45.100 -0.058 0.000 0.665 142 G HN 0.441 nan 8.290 nan 0.000 0.528 143 R N -1.014 119.452 120.500 -0.055 0.000 2.308 143 R HA 0.484 4.824 4.340 -0.001 0.000 0.202 143 R C 0.713 177.012 176.300 -0.003 0.000 0.898 143 R CA 0.235 56.328 56.100 -0.013 0.000 1.046 143 R CB 0.444 30.763 30.300 0.032 0.000 1.026 143 R HN 0.400 nan 8.270 nan 0.000 0.512 144 L N 1.036 122.237 121.223 -0.036 0.000 2.381 144 L HA 0.379 4.719 4.340 -0.001 0.000 0.268 144 L C -0.477 176.374 176.870 -0.033 0.000 0.997 144 L CA -1.003 53.834 54.840 -0.005 0.000 0.818 144 L CB 2.455 44.523 42.059 0.015 0.000 1.310 144 L HN -0.117 nan 8.230 nan 0.000 0.416 145 K N 3.012 123.399 120.400 -0.022 0.000 2.440 145 K HA 0.116 4.435 4.320 -0.001 0.000 0.270 145 K C -2.244 174.348 176.600 -0.014 0.000 0.980 145 K CA -1.196 55.063 56.287 -0.045 0.000 0.953 145 K CB 0.082 32.513 32.500 -0.114 0.000 0.925 145 K HN 0.286 nan 8.250 nan 0.000 0.497 146 P HA -0.015 nan 4.420 nan 0.000 0.267 146 P C -0.880 176.424 177.300 0.007 0.000 1.209 146 P CA 0.145 63.232 63.100 -0.022 0.000 0.763 146 P CB 0.798 32.481 31.700 -0.028 0.000 0.816 147 V N 2.869 122.782 119.914 -0.002 0.000 3.147 147 V HA 0.209 4.328 4.120 -0.001 0.000 0.299 147 V C -1.119 174.977 176.094 0.003 0.000 1.302 147 V CA -0.899 61.407 62.300 0.010 0.000 1.015 147 V CB 2.430 34.297 31.823 0.074 0.000 1.086 147 V HN 0.517 nan 8.190 nan 0.000 0.437 148 D N 5.569 125.967 120.400 -0.003 0.000 2.412 148 D HA 0.161 4.800 4.640 -0.001 0.000 0.257 148 D C -1.686 174.698 176.300 0.139 0.000 1.217 148 D CA -1.004 53.032 54.000 0.060 0.000 0.897 148 D CB 2.090 42.933 40.800 0.071 0.000 1.132 148 D HN 0.341 nan 8.370 nan 0.000 0.493 149 P HA -0.127 nan 4.420 nan 0.000 0.216 149 P C 1.376 178.782 177.300 0.176 0.000 1.153 149 P CA 1.144 64.316 63.100 0.121 0.000 0.858 149 P CB 0.050 31.800 31.700 0.083 0.000 0.789 150 G N -1.004 107.894 108.800 0.163 0.000 2.469 150 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 150 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 150 G C 1.431 176.462 174.900 0.219 0.000 1.136 150 G CA 0.624 45.824 45.100 0.167 0.000 0.759 150 G HN 0.301 nan 8.290 nan 0.000 0.562 151 F N 1.754 121.766 119.950 0.102 0.000 2.234 151 F HA 0.334 4.861 4.527 -0.000 0.000 0.296 151 F C 2.658 178.562 175.800 0.173 0.000 1.089 151 F CA 1.228 59.303 58.000 0.125 0.000 1.343 151 F CB 0.095 39.166 39.000 0.119 0.000 1.040 151 F HN 0.193 nan 8.300 nan 0.000 0.498 152 A N 0.329 123.424 122.820 0.457 0.000 2.016 152 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 152 A C 2.268 180.044 177.584 0.319 0.000 1.162 152 A CA 1.074 53.345 52.037 0.389 0.000 0.662 152 A CB -1.234 17.851 19.000 0.143 0.000 0.812 152 A HN 0.471 nan 8.150 nan 0.000 0.450 153 A N -0.670 122.299 122.820 0.249 0.000 1.873 153 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 153 A C 2.264 180.022 177.584 0.289 0.000 1.186 153 A CA 2.181 54.376 52.037 0.263 0.000 0.616 153 A CB -1.285 17.880 19.000 0.275 0.000 0.823 153 A HN 0.379 nan 8.150 nan 0.000 0.442 154 T N 0.552 115.204 114.554 0.165 0.000 2.699 154 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 154 T C 1.238 175.993 174.700 0.092 0.000 1.036 154 T CA 1.469 63.620 62.100 0.084 0.000 1.147 154 T CB -0.251 68.593 68.868 -0.040 0.000 0.862 154 T HN 0.642 nan 8.240 nan 0.000 0.446 158 A N 1.293 124.232 122.820 0.198 0.000 1.978 158 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 158 A C 1.815 179.508 177.584 0.181 0.000 1.170 158 A CA 1.614 53.761 52.037 0.184 0.000 0.636 158 A CB -0.661 18.417 19.000 0.130 0.000 0.810 158 A HN 0.369 nan 8.150 nan 0.000 0.448 159 L N -1.040 120.290 121.223 0.179 0.000 2.395 159 L HA -0.011 4.329 4.340 -0.001 0.000 0.218 159 L C 2.127 179.174 176.870 0.295 0.000 1.130 159 L CA 0.391 55.371 54.840 0.233 0.000 0.826 159 L CB -0.184 41.988 42.059 0.188 0.000 0.941 159 L HN 0.404 nan 8.230 nan 0.000 0.451 160 L N -1.325 120.015 121.223 0.194 0.000 2.349 160 L HA -0.001 4.339 4.340 -0.001 0.000 0.200 160 L C 2.315 179.308 176.870 0.204 0.000 1.064 160 L CA 0.414 55.347 54.840 0.155 0.000 0.821 160 L CB -0.169 41.898 42.059 0.013 0.000 1.027 160 L HN 0.065 nan 8.230 nan 0.000 0.476 161 K N 0.613 121.104 120.400 0.152 0.000 2.097 161 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 161 K C 2.170 178.921 176.600 0.251 0.000 1.049 161 K CA 1.718 58.077 56.287 0.120 0.000 0.933 161 K CB -0.099 32.394 32.500 -0.011 0.000 0.717 161 K HN 0.308 nan 8.250 nan 0.000 0.442 162 S N -0.005 115.854 115.700 0.265 0.000 2.440 162 S HA -0.122 4.348 4.470 -0.001 0.000 0.238 162 S C 1.585 176.144 174.600 -0.068 0.000 1.010 162 S CA 0.987 59.261 58.200 0.123 0.000 0.972 162 S CB -0.285 62.831 63.200 -0.140 0.000 0.774 162 S HN 0.179 nan 8.310 nan 0.000 0.501 163 F N 0.682 120.708 119.950 0.127 0.000 2.602 163 F HA 0.595 5.122 4.527 -0.001 0.000 0.284 163 F C 2.135 177.960 175.800 0.041 0.000 1.111 163 F CA 0.187 58.231 58.000 0.074 0.000 1.405 163 F CB 0.220 39.242 39.000 0.038 0.000 1.121 163 F HN 0.327 nan 8.300 nan 0.000 0.603 164 A N -2.360 120.597 122.820 0.227 0.000 2.653 164 A HA 0.305 4.624 4.320 -0.001 0.000 0.248 164 A C 0.588 178.238 177.584 0.111 0.000 1.211 164 A CA -0.108 52.005 52.037 0.127 0.000 0.991 164 A CB -0.413 18.646 19.000 0.097 0.000 1.252 164 A HN 0.309 nan 8.150 nan 0.000 0.593 165 F N -1.837 118.048 119.950 -0.109 0.000 2.182 165 F HA 0.253 4.779 4.527 -0.000 0.000 0.254 165 F C 1.511 177.127 175.800 -0.306 0.000 0.972 165 F CA 0.475 58.312 58.000 -0.271 0.000 1.182 165 F CB -0.237 38.495 39.000 -0.446 0.000 1.382 165 F HN 0.208 nan 8.300 nan 0.000 0.718 166 W N 1.908 123.228 121.300 0.033 0.000 2.302 166 W HA -0.161 4.498 4.660 -0.001 0.000 0.320 166 W C -0.674 175.647 176.519 -0.330 0.000 1.241 166 W CA 1.608 58.879 57.345 -0.123 0.000 1.264 166 W CB -2.190 27.291 29.460 0.036 0.000 1.154 166 W HN 0.094 nan 8.180 nan 0.000 0.483 167 P HA -0.217 nan 4.420 nan 0.000 0.216 167 P C 1.183 177.912 177.300 -0.952 0.000 1.150 167 P CA 1.942 64.576 63.100 -0.776 0.000 0.837 167 P CB -0.053 31.439 31.700 -0.347 0.000 0.786 168 Q N -1.419 118.083 119.800 -0.497 0.000 2.163 168 Q HA -0.015 4.325 4.340 -0.001 0.000 0.198 168 Q C 2.045 177.824 176.000 -0.368 0.000 0.954 168 Q CA 0.947 56.525 55.803 -0.375 0.000 0.851 168 Q CB -0.832 27.757 28.738 -0.248 0.000 0.928 168 Q HN 0.076 nan 8.270 nan 0.000 0.459 169 V N -0.001 119.645 119.914 -0.447 0.000 2.599 169 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 169 V C 2.159 178.122 176.094 -0.219 0.000 1.046 169 V CA 1.942 63.994 62.300 -0.412 0.000 1.065 169 V CB -0.383 30.979 31.823 -0.768 0.000 0.703 169 V HN 0.574 nan 8.190 nan 0.000 0.464 170 T N -1.542 112.910 114.554 -0.169 0.000 3.035 170 T HA 0.010 4.359 4.350 -0.001 0.000 0.259 170 T C 0.836 175.613 174.700 0.129 0.000 1.078 170 T CA 0.845 62.963 62.100 0.029 0.000 1.132 170 T CB -0.103 68.878 68.868 0.188 0.000 0.900 170 T HN 0.532 nan 8.240 nan 0.000 0.480 171 F N -0.365 119.587 119.950 0.004 0.000 2.671 171 F HA 0.591 5.118 4.527 -0.001 0.000 0.384 171 F C -0.024 175.776 175.800 -0.001 0.000 1.351 171 F CA -1.677 56.326 58.000 0.005 0.000 1.151 171 F CB -1.356 37.651 39.000 0.011 0.000 1.147 171 F HN -0.042 nan 8.300 nan 0.000 0.513 172 N N 1.388 120.018 118.700 -0.118 0.000 2.701 172 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 172 N C 0.452 175.930 175.510 -0.054 0.000 1.046 172 N CA 0.664 53.668 53.050 -0.078 0.000 0.733 172 N CB -0.547 37.941 38.487 0.002 0.000 0.973 172 N HN 0.810 nan 8.380 nan 0.000 0.541 173 A N -0.109 122.600 122.820 -0.185 0.000 2.507 173 A HA 0.520 4.840 4.320 -0.001 0.000 0.235 173 A C 1.012 178.575 177.584 -0.035 0.000 1.070 173 A CA 0.277 52.278 52.037 -0.059 0.000 0.768 173 A CB 0.177 19.068 19.000 -0.181 0.000 1.011 173 A HN 0.632 nan 8.150 nan 0.000 0.502 174 A N 1.342 124.177 122.820 0.024 0.000 2.540 174 A HA 0.425 4.744 4.320 -0.001 0.000 0.239 174 A C 0.424 178.014 177.584 0.010 0.000 1.061 174 A CA -0.350 51.699 52.037 0.020 0.000 0.758 174 A CB -0.340 18.683 19.000 0.039 0.000 0.991 174 A HN 0.884 nan 8.150 nan 0.000 0.502 175 L N 1.557 122.784 121.223 0.006 0.000 2.581 175 L HA -0.080 4.260 4.340 -0.001 0.000 0.299 175 L C 0.829 177.718 176.870 0.031 0.000 1.261 175 L CA 0.719 55.569 54.840 0.015 0.000 0.866 175 L CB -0.404 41.668 42.059 0.021 0.000 1.113 175 L HN 0.580 nan 8.230 nan 0.000 0.514 176 L N 1.661 122.905 121.223 0.036 0.000 2.461 176 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 176 L C 0.913 177.805 176.870 0.036 0.000 1.197 176 L CA -0.319 54.543 54.840 0.037 0.000 0.836 176 L CB 0.375 42.447 42.059 0.022 0.000 1.105 176 L HN 0.805 nan 8.230 nan 0.000 0.477 177 T N -0.842 113.733 114.554 0.035 0.000 2.868 177 T HA 0.172 4.522 4.350 -0.001 0.000 0.292 177 T C -1.801 172.930 174.700 0.052 0.000 1.028 177 T CA -1.655 60.469 62.100 0.039 0.000 1.059 177 T CB 1.167 70.055 68.868 0.033 0.000 0.991 177 T HN 0.358 nan 8.240 nan 0.000 0.531 178 P HA -0.184 nan 4.420 nan 0.000 0.217 178 P C 1.636 179.005 177.300 0.114 0.000 1.158 178 P CA 1.390 64.557 63.100 0.112 0.000 0.887 178 P CB -0.001 31.742 31.700 0.072 0.000 0.792 179 Q N -0.265 119.573 119.800 0.064 0.000 2.030 179 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 179 Q C 2.215 178.225 176.000 0.017 0.000 0.986 179 Q CA 1.768 57.598 55.803 0.044 0.000 0.843 179 Q CB -0.793 27.961 28.738 0.027 0.000 0.904 179 Q HN 0.409 nan 8.270 nan 0.000 0.420 180 E N 0.005 120.205 120.200 0.001 0.000 2.150 180 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 180 E C 2.093 178.634 176.600 -0.098 0.000 0.985 180 E CA 0.875 57.245 56.400 -0.049 0.000 0.814 180 E CB 0.019 29.705 29.700 -0.023 0.000 0.752 180 E HN 0.405 nan 8.360 nan 0.000 0.466 181 Q N -0.039 119.735 119.800 -0.043 0.000 2.083 181 Q HA -0.103 4.236 4.340 -0.001 0.000 0.198 181 Q C 2.343 178.215 176.000 -0.213 0.000 0.969 181 Q CA 1.566 57.298 55.803 -0.118 0.000 0.838 181 Q CB -0.012 28.731 28.738 0.009 0.000 0.900 181 Q HN 0.164 nan 8.270 nan 0.000 0.436 182 S N -0.143 115.566 115.700 0.014 0.000 2.496 182 S HA -0.028 4.442 4.470 -0.001 0.000 0.224 182 S C 1.198 175.788 174.600 -0.015 0.000 0.996 182 S CA 0.722 58.989 58.200 0.111 0.000 0.927 182 S CB -0.147 63.298 63.200 0.409 0.000 0.774 182 S HN 0.320 nan 8.310 nan 0.000 0.524 183 N N 1.106 119.762 118.700 -0.073 0.000 2.216 183 N HA -0.034 4.705 4.740 -0.001 0.000 0.183 183 N C 1.891 177.273 175.510 -0.214 0.000 1.017 183 N CA 1.192 54.173 53.050 -0.116 0.000 0.861 183 N CB -0.151 38.265 38.487 -0.118 0.000 0.986 183 N HN 0.469 nan 8.380 nan 0.000 0.428 184 V N -0.802 118.914 119.914 -0.330 0.000 2.591 184 V HA -0.045 4.074 4.120 -0.001 0.000 0.249 184 V C 1.884 177.803 176.094 -0.291 0.000 1.053 184 V CA 1.010 63.047 62.300 -0.439 0.000 1.068 184 V CB -0.449 30.934 31.823 -0.733 0.000 0.689 184 V HN -0.008 nan 8.190 nan 0.000 0.462 185 V N 0.845 120.557 119.914 -0.337 0.000 2.237 185 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 185 V C 2.938 178.924 176.094 -0.180 0.000 1.046 185 V CA 2.383 64.470 62.300 -0.356 0.000 1.007 185 V CB -0.909 30.481 31.823 -0.721 0.000 0.638 185 V HN 0.544 nan 8.190 nan 0.000 0.445 186 E N 0.154 120.293 120.200 -0.102 0.000 2.086 186 E HA -0.246 4.104 4.350 -0.001 0.000 0.200 186 E C 2.432 179.019 176.600 -0.022 0.000 1.012 186 E CA 1.944 58.327 56.400 -0.029 0.000 0.812 186 E CB -0.872 28.826 29.700 -0.003 0.000 0.743 186 E HN 0.525 nan 8.360 nan 0.000 0.453 187 S N -0.121 115.550 115.700 -0.048 0.000 2.368 187 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 187 S C 1.985 176.604 174.600 0.031 0.000 1.029 187 S CA 1.143 59.336 58.200 -0.011 0.000 0.988 187 S CB -0.178 62.998 63.200 -0.040 0.000 0.838 187 S HN 0.355 nan 8.310 nan 0.000 0.462 188 A N 1.730 124.556 122.820 0.010 0.000 1.892 188 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 188 A C 2.207 179.852 177.584 0.103 0.000 1.188 188 A CA 1.532 53.606 52.037 0.060 0.000 0.631 188 A CB -0.971 18.027 19.000 -0.003 0.000 0.822 188 A HN 0.553 nan 8.150 nan 0.000 0.447 189 L N -0.511 120.736 121.223 0.040 0.000 1.989 189 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 189 L C 0.994 177.955 176.870 0.153 0.000 1.071 189 L CA 0.931 55.817 54.840 0.077 0.000 0.749 189 L CB -0.738 41.334 42.059 0.023 0.000 0.890 189 L HN 0.431 nan 8.230 nan 0.000 0.431 193 L N 0.828 122.252 121.223 0.334 0.000 2.095 193 L HA 0.158 4.497 4.340 -0.001 0.000 0.204 193 L C 2.621 179.550 176.870 0.098 0.000 1.080 193 L CA 1.389 56.364 54.840 0.225 0.000 0.759 193 L CB -1.175 41.046 42.059 0.270 0.000 0.914 193 L HN 0.435 nan 8.230 nan 0.000 0.439 194 G N 0.050 108.917 108.800 0.112 0.000 2.624 194 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.221 194 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.221 194 G C 1.424 176.369 174.900 0.076 0.000 1.169 194 G CA 1.053 46.207 45.100 0.090 0.000 0.771 194 G HN 0.564 nan 8.290 nan 0.000 0.598 195 W N -0.554 120.630 121.300 -0.193 0.000 2.443 195 W HA 0.043 4.702 4.660 -0.001 0.000 0.296 195 W C 2.056 178.319 176.519 -0.426 0.000 1.202 195 W CA 0.938 58.068 57.345 -0.359 0.000 1.312 195 W CB 0.085 29.219 29.460 -0.543 0.000 1.120 195 W HN 0.309 nan 8.180 nan 0.000 0.536 196 Y N 0.597 120.694 120.300 -0.338 0.000 2.503 196 Y HA 0.132 4.681 4.550 -0.001 0.000 0.278 196 Y C 0.970 176.708 175.900 -0.270 0.000 1.111 196 Y CA 0.616 58.444 58.100 -0.454 0.000 1.270 196 Y CB -0.645 37.448 38.460 -0.611 0.000 1.063 196 Y HN -0.157 nan 8.280 nan 0.000 0.548 197 E N 1.183 121.373 120.200 -0.016 0.000 2.360 197 E HA 0.160 4.509 4.350 -0.001 0.000 0.269 197 E C -0.778 175.805 176.600 -0.028 0.000 1.022 197 E CA -0.133 56.289 56.400 0.037 0.000 0.887 197 E CB 0.379 30.131 29.700 0.086 0.000 0.990 197 E HN 0.176 nan 8.360 nan 0.000 0.426 198 I N 7.617 128.178 120.570 -0.015 0.000 2.287 198 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 198 I C -1.922 174.193 176.117 -0.004 0.000 1.069 198 I CA -1.966 59.315 61.300 -0.032 0.000 1.237 198 I CB 0.743 38.719 38.000 -0.040 0.000 1.418 198 I HN 0.421 nan 8.210 nan 0.000 0.481 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.108 63.100 0.014 0.000 0.800 199 P CB 0.000 31.706 31.700 0.010 0.000 0.726