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 1d0i_1_F DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG DATA SEQUENCE A 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 R N -0.135 120.375 120.500 0.017 0.000 2.725 2 R HA 0.697 5.037 4.340 -0.001 0.000 0.277 2 R C -0.233 176.077 176.300 0.016 0.000 0.987 2 R CA -0.361 55.748 56.100 0.014 0.000 0.901 2 R CB 2.144 32.453 30.300 0.014 0.000 1.207 2 R HN 0.656 nan 8.270 nan 0.000 0.463 3 S N 1.200 116.907 115.700 0.013 0.000 2.722 3 S HA 0.283 4.752 4.470 -0.001 0.000 0.292 3 S C 0.868 175.478 174.600 0.018 0.000 1.135 3 S CA -0.719 57.490 58.200 0.015 0.000 1.003 3 S CB 1.018 64.227 63.200 0.014 0.000 1.067 3 S HN 0.459 nan 8.310 nan 0.000 0.546 4 L N 0.951 122.188 121.223 0.024 0.000 2.131 4 L HA 0.085 4.425 4.340 -0.001 0.000 0.210 4 L C 2.731 179.619 176.870 0.029 0.000 1.092 4 L CA 2.126 56.985 54.840 0.033 0.000 0.759 4 L CB -1.145 40.944 42.059 0.051 0.000 0.903 4 L HN 0.971 nan 8.230 nan 0.000 0.435 5 A N -1.318 121.517 122.820 0.025 0.000 2.123 5 A HA -0.055 4.264 4.320 -0.001 0.000 0.214 5 A C 1.957 179.544 177.584 0.005 0.000 1.152 5 A CA 0.945 52.992 52.037 0.018 0.000 0.728 5 A CB -0.339 18.673 19.000 0.019 0.000 0.814 5 A HN 0.428 nan 8.150 nan 0.000 0.464 6 N N -0.232 118.469 118.700 0.001 0.000 2.409 6 N HA 0.264 5.004 4.740 -0.001 0.000 0.174 6 N C 0.312 175.805 175.510 -0.027 0.000 1.037 6 N CA 1.110 54.154 53.050 -0.010 0.000 0.898 6 N CB 0.279 38.762 38.487 -0.007 0.000 1.010 6 N HN 0.459 nan 8.380 nan 0.000 0.445 7 A N 0.439 123.242 122.820 -0.029 0.000 2.606 7 A HA 0.598 4.917 4.320 -0.001 0.000 0.293 7 A C -2.838 174.715 177.584 -0.051 0.000 1.082 7 A CA -1.103 50.893 52.037 -0.070 0.000 0.685 7 A CB 1.596 20.553 19.000 -0.073 0.000 1.284 7 A HN -0.180 nan 8.150 nan 0.000 0.408 8 P HA 0.477 nan 4.420 nan 0.000 0.276 8 P C -0.686 176.677 177.300 0.105 0.000 1.244 8 P CA -0.143 62.955 63.100 -0.002 0.000 0.801 8 P CB 0.584 32.277 31.700 -0.012 0.000 1.006 9 I N 1.893 122.540 120.570 0.128 0.000 2.416 9 I HA 0.182 4.351 4.170 -0.001 0.000 0.288 9 I C 1.048 177.274 176.117 0.183 0.000 1.051 9 I CA -0.597 60.791 61.300 0.146 0.000 1.375 9 I CB 0.539 38.604 38.000 0.107 0.000 1.407 9 I HN 0.264 nan 8.210 nan 0.000 0.516 10 M N 8.343 128.029 119.600 0.144 0.000 2.188 10 M HA 0.333 4.813 4.480 -0.001 0.000 0.354 10 M C -0.828 175.465 176.300 -0.012 0.000 1.342 10 M CA 0.397 55.690 55.300 -0.011 0.000 1.117 10 M CB 0.183 32.602 32.600 -0.300 0.000 1.670 10 M HN 0.293 nan 8.290 nan 0.000 0.466 11 I N 7.738 128.288 120.570 -0.032 0.000 2.382 11 I HA 0.320 4.489 4.170 -0.001 0.000 0.285 11 I C -1.039 174.932 176.117 -0.243 0.000 1.007 11 I CA -0.358 60.898 61.300 -0.073 0.000 1.142 11 I CB 0.466 38.458 38.000 -0.013 0.000 1.289 11 I HN 0.685 nan 8.210 nan 0.000 0.453 12 L N 6.590 127.727 121.223 -0.144 0.000 2.322 12 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 12 L C -0.095 176.732 176.870 -0.072 0.000 1.014 12 L CA -0.476 54.313 54.840 -0.086 0.000 0.815 12 L CB 1.680 43.759 42.059 0.033 0.000 1.247 12 L HN 0.519 nan 8.230 nan 0.000 0.421 13 N N 2.017 120.681 118.700 -0.060 0.000 2.342 13 N HA 0.396 5.136 4.740 -0.001 0.000 0.293 13 N C -0.028 175.519 175.510 0.062 0.000 1.026 13 N CA -0.266 52.778 53.050 -0.011 0.000 0.857 13 N CB 2.758 41.207 38.487 -0.063 0.000 1.256 13 N HN 0.746 nan 8.380 nan 0.000 0.484 14 G N 1.594 110.425 108.800 0.051 0.000 2.531 14 G HA2 0.336 4.295 3.960 -0.001 0.000 0.253 14 G HA3 0.336 4.295 3.960 -0.001 0.000 0.253 14 G C -2.487 172.409 174.900 -0.007 0.000 1.439 14 G CA -0.803 44.333 45.100 0.059 0.000 1.056 14 G HN 0.291 nan 8.290 nan 0.000 0.555 15 P HA 0.079 nan 4.420 nan 0.000 0.271 15 P C -0.322 176.900 177.300 -0.131 0.000 1.218 15 P CA 0.062 63.064 63.100 -0.163 0.000 0.780 15 P CB 0.951 32.421 31.700 -0.384 0.000 0.901 16 N N -0.093 118.548 118.700 -0.098 0.000 2.955 16 N HA -0.169 4.570 4.740 -0.001 0.000 0.230 16 N C 1.118 176.568 175.510 -0.100 0.000 0.891 16 N CA 0.940 53.931 53.050 -0.098 0.000 1.002 16 N CB -1.771 36.642 38.487 -0.124 0.000 1.063 16 N HN 0.420 nan 8.380 nan 0.000 0.601 17 L N 1.723 122.908 121.223 -0.064 0.000 2.275 17 L HA -0.095 4.245 4.340 -0.001 0.000 0.215 17 L C 2.219 179.087 176.870 -0.004 0.000 1.119 17 L CA 1.403 56.221 54.840 -0.037 0.000 0.790 17 L CB -0.432 41.642 42.059 0.026 0.000 0.919 17 L HN 0.350 nan 8.230 nan 0.000 0.443 18 N N 1.257 119.964 118.700 0.011 0.000 2.272 18 N HA -0.221 4.518 4.740 -0.001 0.000 0.185 18 N C 1.461 176.972 175.510 0.002 0.000 1.014 18 N CA 1.454 54.521 53.050 0.028 0.000 0.870 18 N CB -0.502 38.008 38.487 0.039 0.000 0.975 18 N HN 0.416 nan 8.380 nan 0.000 0.433 19 L N 0.234 121.439 121.223 -0.029 0.000 2.611 19 L HA 0.240 4.580 4.340 -0.001 0.000 0.229 19 L C 0.484 177.322 176.870 -0.053 0.000 1.137 19 L CA -0.660 54.157 54.840 -0.039 0.000 0.901 19 L CB -0.304 41.724 42.059 -0.052 0.000 1.098 19 L HN 0.047 nan 8.230 nan 0.000 0.456 20 L N 1.322 122.513 121.223 -0.053 0.000 2.559 20 L HA 0.149 4.489 4.340 -0.001 0.000 0.282 20 L C 1.240 178.105 176.870 -0.009 0.000 1.232 20 L CA 1.617 56.429 54.840 -0.046 0.000 0.885 20 L CB 0.375 42.431 42.059 -0.004 0.000 1.131 20 L HN 0.361 nan 8.230 nan 0.000 0.498 21 G N 2.372 111.180 108.800 0.013 0.000 2.258 21 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.233 21 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.233 21 G C 0.868 175.779 174.900 0.018 0.000 1.006 21 G CA 0.509 45.624 45.100 0.024 0.000 0.620 21 G HN 0.625 nan 8.290 nan 0.000 0.511 22 Q N -0.142 119.661 119.800 0.004 0.000 2.204 22 Q HA 0.170 4.510 4.340 -0.001 0.000 0.198 22 Q C 1.379 177.386 176.000 0.013 0.000 0.946 22 Q CA 1.158 56.964 55.803 0.005 0.000 0.859 22 Q CB 0.190 28.925 28.738 -0.006 0.000 0.946 22 Q HN 0.692 nan 8.270 nan 0.000 0.474 23 R N 0.168 120.675 120.500 0.012 0.000 2.828 23 R HA 0.296 4.636 4.340 -0.001 0.000 0.264 23 R C -0.882 175.466 176.300 0.080 0.000 1.022 23 R CA -0.843 55.275 56.100 0.029 0.000 1.021 23 R CB -0.115 30.185 30.300 0.001 0.000 1.163 23 R HN -0.082 nan 8.270 nan 0.000 0.494 24 Q N 0.506 120.364 119.800 0.097 0.000 2.394 24 Q HA -0.158 4.181 4.340 -0.001 0.000 0.369 24 Q C -1.533 174.567 176.000 0.166 0.000 1.312 24 Q CA 0.434 56.320 55.803 0.139 0.000 1.155 24 Q CB -0.863 28.003 28.738 0.213 0.000 1.311 24 Q HN 0.588 nan 8.270 nan 0.000 0.315 25 P HA -0.164 nan 4.420 nan 0.000 0.222 25 P C 0.391 177.731 177.300 0.066 0.000 1.153 25 P CA 1.218 64.374 63.100 0.093 0.000 0.798 25 P CB 0.335 32.070 31.700 0.059 0.000 0.796 26 E N 0.529 120.757 120.200 0.046 0.000 2.051 26 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 26 E C 2.212 178.803 176.600 -0.016 0.000 0.991 26 E CA 1.162 57.572 56.400 0.016 0.000 0.799 26 E CB -1.278 28.429 29.700 0.012 0.000 0.748 26 E HN 0.282 nan 8.360 nan 0.000 0.449 27 I N -0.807 119.745 120.570 -0.030 0.000 2.206 27 I HA -0.181 3.988 4.170 -0.001 0.000 0.239 27 I C 1.579 177.532 176.117 -0.274 0.000 1.078 27 I CA 1.119 62.309 61.300 -0.183 0.000 1.367 27 I CB -0.110 37.750 38.000 -0.234 0.000 1.078 27 I HN 0.054 nan 8.210 nan 0.000 0.413 28 Y N 0.949 121.270 120.300 0.035 0.000 2.457 28 Y HA 0.374 4.923 4.550 -0.000 0.000 0.263 28 Y C 1.211 177.134 175.900 0.038 0.000 1.164 28 Y CA 0.311 58.437 58.100 0.044 0.000 1.274 28 Y CB -0.038 38.450 38.460 0.047 0.000 1.097 28 Y HN 0.281 nan 8.280 nan 0.000 0.523 29 G N 0.299 109.180 108.800 0.136 0.000 2.728 29 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.294 29 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.294 29 G C 0.453 175.404 174.900 0.085 0.000 1.342 29 G CA -0.116 45.038 45.100 0.091 0.000 0.866 29 G HN 0.489 nan 8.290 nan 0.000 0.534 30 S N -0.925 114.807 115.700 0.053 0.000 2.701 30 S HA 0.368 4.838 4.470 -0.001 0.000 0.242 30 S C 0.012 174.627 174.600 0.024 0.000 1.025 30 S CA 0.524 58.747 58.200 0.038 0.000 1.016 30 S CB 0.547 63.763 63.200 0.026 0.000 0.977 30 S HN 0.652 nan 8.310 nan 0.000 0.546 31 D N 3.465 123.881 120.400 0.026 0.000 2.313 31 D HA 0.345 4.985 4.640 -0.001 0.000 0.247 31 D C 0.642 176.943 176.300 0.003 0.000 1.094 31 D CA 0.301 54.303 54.000 0.005 0.000 0.925 31 D CB 1.741 42.538 40.800 -0.004 0.000 1.188 31 D HN 0.464 nan 8.370 nan 0.000 0.430 32 T N -1.359 113.184 114.554 -0.019 0.000 2.862 32 T HA 0.173 4.523 4.350 -0.001 0.000 0.276 32 T C 1.213 175.891 174.700 -0.036 0.000 0.974 32 T CA -0.749 61.339 62.100 -0.021 0.000 0.966 32 T CB 0.825 69.676 68.868 -0.028 0.000 1.072 32 T HN 0.102 nan 8.240 nan 0.000 0.538 33 L N 0.942 122.156 121.223 -0.015 0.000 2.141 33 L HA 0.181 4.521 4.340 -0.001 0.000 0.209 33 L C 2.742 179.552 176.870 -0.101 0.000 1.094 33 L CA 1.987 56.831 54.840 0.006 0.000 0.763 33 L CB -1.412 40.711 42.059 0.107 0.000 0.908 33 L HN 0.940 nan 8.230 nan 0.000 0.437 34 A N -1.002 121.751 122.820 -0.110 0.000 1.933 34 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 34 A C 1.973 179.425 177.584 -0.220 0.000 1.175 34 A CA 1.771 53.697 52.037 -0.186 0.000 0.628 34 A CB -0.606 18.327 19.000 -0.111 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 D N -0.150 120.158 120.400 -0.154 0.000 2.144 35 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 35 D C 2.083 178.267 176.300 -0.193 0.000 0.984 35 D CA 1.391 55.306 54.000 -0.142 0.000 0.834 35 D CB -0.378 40.369 40.800 -0.088 0.000 0.955 35 D HN 0.236 nan 8.370 nan 0.000 0.465 36 V N 1.220 120.995 119.914 -0.233 0.000 2.295 36 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 36 V C 2.519 178.356 176.094 -0.428 0.000 1.049 36 V CA 1.883 63.993 62.300 -0.317 0.000 1.024 36 V CB -0.486 31.101 31.823 -0.395 0.000 0.648 36 V HN 0.217 nan 8.190 nan 0.000 0.447 37 E N 0.301 120.026 120.200 -0.792 0.000 2.058 37 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 37 E C 2.200 178.518 176.600 -0.470 0.000 0.997 37 E CA 1.584 57.304 56.400 -1.134 0.000 0.801 37 E CB -0.278 28.569 29.700 -1.422 0.000 0.746 37 E HN 0.564 nan 8.360 nan 0.000 0.450 38 A N 0.975 123.599 122.820 -0.327 0.000 1.933 38 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 38 A C 2.227 179.736 177.584 -0.126 0.000 1.175 38 A CA 1.114 53.039 52.037 -0.186 0.000 0.628 38 A CB -0.677 18.236 19.000 -0.146 0.000 0.814 38 A HN 0.343 nan 8.150 nan 0.000 0.444 39 L N -0.746 120.402 121.223 -0.126 0.000 2.043 39 L HA -0.304 4.035 4.340 -0.001 0.000 0.212 39 L C 2.731 179.587 176.870 -0.023 0.000 1.075 39 L CA 1.614 56.414 54.840 -0.066 0.000 0.752 39 L CB -0.634 41.384 42.059 -0.069 0.000 0.891 39 L HN 0.523 nan 8.230 nan 0.000 0.432 40 C N -1.467 117.814 119.300 -0.030 0.000 2.446 40 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 40 C C 2.779 177.796 174.990 0.044 0.000 1.275 40 C CA 0.231 59.284 59.018 0.058 0.000 1.727 40 C CB -0.435 27.392 27.740 0.145 0.000 2.010 40 C HN 0.345 nan 8.230 nan 0.000 0.486 41 V N 1.443 121.350 119.914 -0.012 0.000 2.343 41 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 41 V C 2.504 178.603 176.094 0.008 0.000 1.051 41 V CA 2.254 64.551 62.300 -0.004 0.000 1.036 41 V CB -0.691 31.104 31.823 -0.046 0.000 0.654 41 V HN 0.604 nan 8.190 nan 0.000 0.451 42 K N 0.450 120.848 120.400 -0.003 0.000 2.026 42 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 42 K C 2.217 178.836 176.600 0.030 0.000 1.048 42 K CA 1.564 57.853 56.287 0.003 0.000 0.929 42 K CB -0.408 32.086 32.500 -0.010 0.000 0.713 42 K HN 0.385 nan 8.250 nan 0.000 0.439 43 A N 1.007 123.862 122.820 0.058 0.000 1.908 43 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 43 A C 2.344 180.030 177.584 0.171 0.000 1.181 43 A CA 2.058 54.163 52.037 0.114 0.000 0.627 43 A CB -0.916 18.163 19.000 0.133 0.000 0.818 43 A HN 0.521 nan 8.150 nan 0.000 0.445 44 A N -0.403 122.499 122.820 0.137 0.000 1.929 44 A HA 0.260 4.580 4.320 -0.001 0.000 0.216 44 A C 2.476 180.130 177.584 0.118 0.000 1.176 44 A CA 1.759 53.888 52.037 0.152 0.000 0.628 44 A CB -0.933 18.132 19.000 0.109 0.000 0.816 44 A HN 1.057 nan 8.150 nan 0.000 0.444 45 A N 0.103 122.960 122.820 0.061 0.000 1.940 45 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 45 A C 2.401 179.981 177.584 -0.008 0.000 1.176 45 A CA 1.967 54.019 52.037 0.024 0.000 0.631 45 A CB -0.935 18.068 19.000 0.005 0.000 0.814 45 A HN 1.111 nan 8.150 nan 0.000 0.446 46 A N -1.817 120.977 122.820 -0.044 0.000 2.125 46 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 46 A C 1.637 179.011 177.584 -0.349 0.000 1.156 46 A CA 1.350 53.280 52.037 -0.179 0.000 0.671 46 A CB -0.617 18.262 19.000 -0.203 0.000 0.794 46 A HN 0.679 nan 8.150 nan 0.000 0.459 47 H N -1.866 117.219 119.070 0.024 0.000 2.592 47 H HA 0.285 4.840 4.556 -0.001 0.000 0.279 47 H C 1.455 176.795 175.328 0.020 0.000 1.089 47 H CA 0.440 56.502 56.048 0.024 0.000 1.150 47 H CB 0.278 30.059 29.762 0.031 0.000 1.575 47 H HN 0.584 nan 8.280 nan 0.000 0.547 48 G N 1.040 109.885 108.800 0.075 0.000 2.143 48 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.248 48 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.248 48 G C 0.643 175.577 174.900 0.058 0.000 0.991 48 G CA 0.324 45.455 45.100 0.052 0.000 0.689 48 G HN 0.707 nan 8.290 nan 0.000 0.522 49 G N -1.432 107.415 108.800 0.079 0.000 2.820 49 G HA2 0.980 4.940 3.960 -0.001 0.000 0.291 49 G HA3 0.980 4.940 3.960 -0.001 0.000 0.291 49 G C -0.053 174.879 174.900 0.053 0.000 1.323 49 G CA 0.589 45.728 45.100 0.065 0.000 1.055 49 G HN 1.371 nan 8.290 nan 0.000 0.520 50 T N -3.202 111.380 114.554 0.047 0.000 2.865 50 T HA 0.721 5.071 4.350 -0.001 0.000 0.294 50 T C -0.603 174.134 174.700 0.063 0.000 1.119 50 T CA -0.371 61.754 62.100 0.041 0.000 1.007 50 T CB 1.358 70.237 68.868 0.019 0.000 1.225 50 T HN 1.585 nan 8.240 nan 0.000 0.515 51 V N -1.468 118.488 119.914 0.071 0.000 2.876 51 V HA 0.832 4.952 4.120 -0.001 0.000 0.312 51 V C -1.645 174.518 176.094 0.115 0.000 1.085 51 V CA -0.823 61.545 62.300 0.112 0.000 0.945 51 V CB 1.973 33.884 31.823 0.146 0.000 1.017 51 V HN 1.037 nan 8.190 nan 0.000 0.428 52 D N 2.977 123.465 120.400 0.147 0.000 2.446 52 D HA 0.352 4.991 4.640 -0.001 0.000 0.251 52 D C -1.387 174.970 176.300 0.095 0.000 1.137 52 D CA -0.287 53.785 54.000 0.120 0.000 0.890 52 D CB 1.067 41.985 40.800 0.196 0.000 1.071 52 D HN 0.557 nan 8.370 nan 0.000 0.528 53 F N 4.028 123.944 119.950 -0.057 0.000 2.405 53 F HA 0.491 5.018 4.527 -0.001 0.000 0.355 53 F C 0.063 175.792 175.800 -0.118 0.000 1.121 53 F CA -0.295 57.667 58.000 -0.063 0.000 1.112 53 F CB 0.517 39.490 39.000 -0.046 0.000 1.126 53 F HN 0.167 nan 8.300 nan 0.000 0.481 54 R N 3.920 124.239 120.500 -0.302 0.000 2.836 54 R HA 0.476 4.815 4.340 -0.001 0.000 0.269 54 R C -1.552 174.669 176.300 -0.131 0.000 1.010 54 R CA -1.238 54.702 56.100 -0.266 0.000 0.930 54 R CB 2.313 32.186 30.300 -0.711 0.000 1.218 54 R HN 0.490 nan 8.270 nan 0.000 0.473 55 Q N 1.236 121.111 119.800 0.126 0.000 2.340 55 Q HA 0.460 4.799 4.340 -0.001 0.000 0.276 55 Q C -1.833 174.396 176.000 0.381 0.000 1.048 55 Q CA -0.261 55.671 55.803 0.215 0.000 0.832 55 Q CB 2.765 31.582 28.738 0.132 0.000 1.373 55 Q HN 0.634 nan 8.270 nan 0.000 0.409 56 S N 2.431 118.297 115.700 0.277 0.000 2.537 56 S HA 0.465 4.935 4.470 -0.001 0.000 0.270 56 S C -0.463 174.219 174.600 0.138 0.000 1.142 56 S CA -0.471 57.842 58.200 0.189 0.000 0.870 56 S CB 0.970 64.135 63.200 -0.057 0.000 1.112 56 S HN 0.672 nan 8.310 nan 0.000 0.466 57 N N 1.688 120.473 118.700 0.142 0.000 2.398 57 N HA 0.089 4.829 4.740 -0.001 0.000 0.188 57 N C -0.454 175.075 175.510 0.031 0.000 1.122 57 N CA 0.413 53.478 53.050 0.025 0.000 0.866 57 N CB -0.026 38.406 38.487 -0.093 0.000 0.970 57 N HN 0.604 nan 8.380 nan 0.000 0.462 58 H N 0.449 119.556 119.070 0.061 0.000 2.488 58 H HA 0.090 4.646 4.556 -0.001 0.000 0.322 58 H C 0.884 176.125 175.328 -0.144 0.000 1.078 58 H CA -0.227 55.809 56.048 -0.020 0.000 1.260 58 H CB 2.285 31.968 29.762 -0.131 0.000 1.425 58 H HN 0.207 nan 8.280 nan 0.000 0.471 59 E N 3.248 123.302 120.200 -0.242 0.000 2.077 59 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 59 E C 1.987 178.367 176.600 -0.366 0.000 0.989 59 E CA 1.144 57.184 56.400 -0.601 0.000 0.800 59 E CB -0.151 28.983 29.700 -0.943 0.000 0.746 59 E HN 0.895 nan 8.360 nan 0.000 0.452 60 G N 0.903 109.541 108.800 -0.269 0.000 2.418 60 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.217 60 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.217 60 G C 1.449 176.145 174.900 -0.342 0.000 1.158 60 G CA 0.931 45.877 45.100 -0.255 0.000 0.771 60 G HN 0.428 nan 8.290 nan 0.000 0.545 61 E N -0.021 119.934 120.200 -0.408 0.000 2.077 61 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 61 E C 2.540 178.582 176.600 -0.930 0.000 0.989 61 E CA 0.573 56.534 56.400 -0.732 0.000 0.800 61 E CB -0.208 29.022 29.700 -0.783 0.000 0.746 61 E HN 0.457 nan 8.360 nan 0.000 0.452 62 L N 0.218 121.089 121.223 -0.588 0.000 2.012 62 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 62 L C 2.551 179.267 176.870 -0.258 0.000 1.073 62 L CA 0.985 55.629 54.840 -0.327 0.000 0.748 62 L CB -0.512 41.462 42.059 -0.142 0.000 0.891 62 L HN 0.119 nan 8.230 nan 0.000 0.431 63 V N -0.186 119.535 119.914 -0.321 0.000 2.287 63 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 63 V C 2.140 177.918 176.094 -0.526 0.000 1.053 63 V CA 2.053 64.125 62.300 -0.380 0.000 1.027 63 V CB -0.591 31.007 31.823 -0.374 0.000 0.646 63 V HN 0.447 nan 8.190 nan 0.000 0.447 64 D N -1.035 119.106 120.400 -0.432 0.000 2.149 64 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 64 D C 1.934 178.232 176.300 -0.003 0.000 0.990 64 D CA 1.173 55.009 54.000 -0.275 0.000 0.839 64 D CB -0.233 40.423 40.800 -0.239 0.000 0.948 64 D HN 0.549 nan 8.370 nan 0.000 0.460 65 W N 0.763 121.981 121.300 -0.136 0.000 2.418 65 W HA 0.145 4.805 4.660 -0.001 0.000 0.292 65 W C 2.283 178.738 176.519 -0.108 0.000 1.213 65 W CA -0.231 57.052 57.345 -0.103 0.000 1.283 65 W CB -1.074 28.325 29.460 -0.101 0.000 1.119 65 W HN 0.019 nan 8.180 nan 0.000 0.542 66 I N -0.536 120.090 120.570 0.093 0.000 2.226 66 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 66 I C 2.339 178.547 176.117 0.153 0.000 1.100 66 I CA 1.563 62.901 61.300 0.065 0.000 1.374 66 I CB -0.715 37.301 38.000 0.027 0.000 1.057 66 I HN 0.045 nan 8.210 nan 0.000 0.413 67 H N -0.148 118.948 119.070 0.044 0.000 2.352 67 H HA -0.227 4.328 4.556 -0.001 0.000 0.299 67 H C 2.208 177.570 175.328 0.058 0.000 1.097 67 H CA 1.319 57.391 56.048 0.040 0.000 1.311 67 H CB 0.038 29.819 29.762 0.032 0.000 1.377 67 H HN 0.399 nan 8.280 nan 0.000 0.504 68 E N 0.915 121.237 120.200 0.203 0.000 2.110 68 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 68 E C 2.412 179.109 176.600 0.160 0.000 0.988 68 E CA 0.745 57.242 56.400 0.162 0.000 0.804 68 E CB -0.024 29.770 29.700 0.156 0.000 0.745 68 E HN 0.461 nan 8.360 nan 0.000 0.458 69 A N 1.340 124.195 122.820 0.058 0.000 1.933 69 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 69 A C 2.089 179.765 177.584 0.152 0.000 1.175 69 A CA 1.370 53.423 52.037 0.027 0.000 0.628 69 A CB -0.455 18.478 19.000 -0.111 0.000 0.814 69 A HN 0.204 nan 8.150 nan 0.000 0.444 70 R N -0.353 120.214 120.500 0.113 0.000 2.117 70 R HA -0.140 4.199 4.340 -0.001 0.000 0.243 70 R C 1.761 178.112 176.300 0.086 0.000 1.143 70 R CA 1.783 57.936 56.100 0.088 0.000 0.968 70 R CB -0.526 29.812 30.300 0.064 0.000 0.863 70 R HN 0.602 nan 8.270 nan 0.000 0.444 71 L N -0.782 120.503 121.223 0.102 0.000 2.408 71 L HA 0.116 4.456 4.340 -0.001 0.000 0.215 71 L C 1.194 178.112 176.870 0.080 0.000 1.081 71 L CA 0.469 55.356 54.840 0.078 0.000 0.840 71 L CB -0.089 42.009 42.059 0.066 0.000 1.002 71 L HN 0.104 nan 8.230 nan 0.000 0.468 72 N N -1.433 117.353 118.700 0.143 0.000 2.171 72 N HA 0.139 4.879 4.740 -0.001 0.000 0.212 72 N C -0.483 174.915 175.510 -0.187 0.000 1.184 72 N CA 0.066 53.127 53.050 0.017 0.000 0.888 72 N CB 0.912 39.420 38.487 0.035 0.000 1.038 72 N HN 0.351 nan 8.380 nan 0.000 0.517 73 H N -1.146 117.934 119.070 0.016 0.000 2.865 73 H HA 0.217 4.772 4.556 -0.001 0.000 0.372 73 H C 0.940 176.278 175.328 0.017 0.000 1.173 73 H CA -0.945 55.112 56.048 0.015 0.000 1.147 73 H CB 1.330 31.101 29.762 0.015 0.000 1.805 73 H HN 0.048 nan 8.280 nan 0.000 0.553 74 C N -0.179 119.189 119.300 0.113 0.000 2.562 74 C HA 0.689 5.149 4.460 -0.001 0.000 0.266 74 C C 1.037 176.069 174.990 0.070 0.000 1.382 74 C CA 0.435 59.495 59.018 0.071 0.000 1.742 74 C CB -1.240 26.527 27.740 0.044 0.000 1.812 74 C HN 0.930 nan 8.230 nan 0.000 0.559 75 G N -0.284 108.572 108.800 0.093 0.000 2.322 75 G HA2 0.503 4.463 3.960 -0.001 0.000 0.295 75 G HA3 0.503 4.463 3.960 -0.001 0.000 0.295 75 G C -1.960 172.974 174.900 0.057 0.000 1.369 75 G CA -0.725 44.413 45.100 0.063 0.000 0.821 75 G HN 0.249 nan 8.290 nan 0.000 0.536 76 I N 0.196 120.784 120.570 0.030 0.000 2.499 76 I HA 0.461 4.631 4.170 -0.001 0.000 0.288 76 I C -0.435 175.686 176.117 0.007 0.000 1.048 76 I CA -1.106 60.200 61.300 0.010 0.000 1.062 76 I CB 2.365 40.362 38.000 -0.004 0.000 1.238 76 I HN 0.258 nan 8.210 nan 0.000 0.426 77 V N 7.134 127.052 119.914 0.008 0.000 2.370 77 V HA 0.463 4.583 4.120 -0.001 0.000 0.279 77 V C -0.243 175.826 176.094 -0.042 0.000 1.029 77 V CA -0.494 61.801 62.300 -0.008 0.000 0.870 77 V CB 1.799 33.645 31.823 0.040 0.000 0.984 77 V HN 0.522 nan 8.190 nan 0.000 0.451 78 I N 4.719 125.238 120.570 -0.084 0.000 2.478 78 I HA 0.506 4.676 4.170 -0.001 0.000 0.287 78 I C -0.662 175.346 176.117 -0.181 0.000 1.042 78 I CA -0.466 60.778 61.300 -0.093 0.000 1.067 78 I CB 1.729 39.698 38.000 -0.051 0.000 1.233 78 I HN 0.601 nan 8.210 nan 0.000 0.431 79 N N 9.378 127.975 118.700 -0.172 0.000 2.699 79 N HA 0.422 5.161 4.740 -0.001 0.000 0.232 79 N C -2.244 173.199 175.510 -0.111 0.000 1.027 79 N CA -2.509 50.400 53.050 -0.236 0.000 0.920 79 N CB 1.293 39.680 38.487 -0.167 0.000 1.148 79 N HN 0.325 nan 8.380 nan 0.000 0.509 80 P HA 0.109 nan 4.420 nan 0.000 0.241 80 P C 0.529 177.842 177.300 0.022 0.000 1.191 80 P CA 0.540 63.644 63.100 0.008 0.000 0.771 80 P CB 0.189 31.906 31.700 0.028 0.000 0.929 81 A N 0.803 123.633 122.820 0.016 0.000 5.483 81 A HA -0.306 4.013 4.320 -0.001 0.000 0.309 81 A C 2.014 179.614 177.584 0.027 0.000 1.898 81 A CA 1.862 53.934 52.037 0.058 0.000 0.716 81 A CB -2.157 16.838 19.000 -0.008 0.000 1.309 81 A HN 0.293 nan 8.150 nan 0.000 0.380 82 A N -3.045 119.747 122.820 -0.048 0.000 2.076 82 A HA 0.111 4.430 4.320 -0.001 0.000 0.220 82 A C 1.746 179.350 177.584 0.034 0.000 1.160 82 A CA 2.509 54.564 52.037 0.030 0.000 0.653 82 A CB -0.693 18.226 19.000 -0.134 0.000 0.801 82 A HN 1.119 nan 8.150 nan 0.000 0.455 83 Y N 0.615 120.934 120.300 0.032 0.000 2.439 83 Y HA -0.085 4.464 4.550 -0.001 0.000 0.292 83 Y C 2.788 178.677 175.900 -0.018 0.000 1.130 83 Y CA 0.349 58.456 58.100 0.011 0.000 1.254 83 Y CB -0.921 37.531 38.460 -0.013 0.000 1.000 83 Y HN 0.290 nan 8.280 nan 0.000 0.554 84 S N -0.546 115.153 115.700 -0.002 0.000 2.372 84 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 84 S C 1.552 176.063 174.600 -0.148 0.000 1.044 84 S CA 1.857 59.964 58.200 -0.155 0.000 1.050 84 S CB -0.454 62.508 63.200 -0.397 0.000 0.901 84 S HN 0.602 nan 8.310 nan 0.000 0.447 85 H N 0.341 119.548 119.070 0.228 0.000 2.548 85 H HA 0.132 4.688 4.556 -0.001 0.000 0.268 85 H C 2.139 177.696 175.328 0.381 0.000 0.975 85 H CA 1.585 57.776 56.048 0.238 0.000 1.195 85 H CB -0.231 29.674 29.762 0.239 0.000 1.397 85 H HN 0.651 nan 8.280 nan 0.000 0.572 86 T N -3.730 111.089 114.554 0.442 0.000 2.966 86 T HA 0.101 4.451 4.350 -0.001 0.000 0.254 86 T C 0.991 175.812 174.700 0.202 0.000 0.961 86 T CA -0.210 62.117 62.100 0.379 0.000 0.915 86 T CB 0.024 69.056 68.868 0.273 0.000 1.186 86 T HN 0.024 nan 8.240 nan 0.000 0.505 87 S N 1.648 117.440 115.700 0.153 0.000 2.473 87 S HA 0.429 4.899 4.470 -0.001 0.000 0.312 87 S C 1.188 175.638 174.600 -0.250 0.000 1.087 87 S CA -0.575 57.578 58.200 -0.078 0.000 1.077 87 S CB 0.262 63.406 63.200 -0.093 0.000 1.065 87 S HN 0.264 nan 8.310 nan 0.000 0.510 88 V N 5.417 125.051 119.914 -0.467 0.000 2.515 88 V HA -0.131 3.989 4.120 -0.001 0.000 0.250 88 V C 2.649 178.609 176.094 -0.222 0.000 1.058 88 V CA 2.033 64.050 62.300 -0.471 0.000 1.064 88 V CB -1.132 30.427 31.823 -0.441 0.000 0.675 88 V HN 0.893 nan 8.190 nan 0.000 0.461 89 A N 0.194 122.903 122.820 -0.185 0.000 1.883 89 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 89 A C 2.186 179.703 177.584 -0.112 0.000 1.186 89 A CA 2.037 53.991 52.037 -0.138 0.000 0.624 89 A CB -0.506 18.398 19.000 -0.161 0.000 0.822 89 A HN 0.501 nan 8.150 nan 0.000 0.444 90 I N -0.830 119.667 120.570 -0.122 0.000 2.252 90 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 90 I C 2.411 178.509 176.117 -0.030 0.000 1.102 90 I CA 1.015 62.267 61.300 -0.080 0.000 1.385 90 I CB -0.248 37.712 38.000 -0.068 0.000 1.064 90 I HN 0.427 nan 8.210 nan 0.000 0.414 91 L N 1.045 122.253 121.223 -0.026 0.000 2.012 91 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 91 L C 1.885 178.762 176.870 0.010 0.000 1.073 91 L CA 2.104 56.952 54.840 0.013 0.000 0.748 91 L CB -0.915 41.161 42.059 0.029 0.000 0.891 91 L HN 0.174 nan 8.230 nan 0.000 0.431 92 D N -0.063 120.330 120.400 -0.012 0.000 2.144 92 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 92 D C 2.225 178.549 176.300 0.039 0.000 0.984 92 D CA 1.454 55.457 54.000 0.006 0.000 0.834 92 D CB -0.240 40.554 40.800 -0.010 0.000 0.955 92 D HN 0.536 nan 8.370 nan 0.000 0.465 93 A N 0.677 123.527 122.820 0.050 0.000 1.902 93 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 93 A C 2.341 179.984 177.584 0.099 0.000 1.181 93 A CA 0.944 53.054 52.037 0.122 0.000 0.623 93 A CB -0.796 18.226 19.000 0.036 0.000 0.818 93 A HN 0.228 nan 8.150 nan 0.000 0.443 94 L N -0.406 120.850 121.223 0.055 0.000 2.131 94 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 94 L C 1.865 178.759 176.870 0.041 0.000 1.092 94 L CA 1.004 55.871 54.840 0.045 0.000 0.759 94 L CB -0.542 41.536 42.059 0.033 0.000 0.903 94 L HN 0.339 nan 8.230 nan 0.000 0.435 95 N N -0.660 118.062 118.700 0.038 0.000 2.463 95 N HA -0.091 4.648 4.740 -0.001 0.000 0.181 95 N C 1.889 177.413 175.510 0.023 0.000 1.078 95 N CA 1.406 54.474 53.050 0.030 0.000 0.902 95 N CB -0.104 38.399 38.487 0.028 0.000 0.970 95 N HN 0.405 nan 8.380 nan 0.000 0.451 96 T N -3.523 111.047 114.554 0.026 0.000 3.035 96 T HA 0.005 4.354 4.350 -0.001 0.000 0.268 96 T C 1.121 175.823 174.700 0.003 0.000 1.109 96 T CA 0.140 62.242 62.100 0.003 0.000 1.119 96 T CB -0.360 68.492 68.868 -0.026 0.000 0.900 96 T HN 0.123 nan 8.240 nan 0.000 0.503 97 C N 2.269 121.580 119.300 0.019 0.000 2.521 97 C HA 0.408 4.868 4.460 -0.001 0.000 0.291 97 C C 1.317 176.320 174.990 0.022 0.000 1.074 97 C CA -1.088 57.941 59.018 0.019 0.000 1.495 97 C CB -0.337 27.419 27.740 0.028 0.000 1.862 97 C HN 0.373 nan 8.230 nan 0.000 0.418 98 D N 2.630 123.040 120.400 0.016 0.000 2.126 98 D HA -0.122 4.518 4.640 -0.001 0.000 0.190 98 D C 2.019 178.330 176.300 0.018 0.000 1.001 98 D CA 2.197 56.207 54.000 0.016 0.000 0.841 98 D CB 0.043 40.850 40.800 0.013 0.000 0.949 98 D HN 0.833 nan 8.370 nan 0.000 0.446 99 G N 0.033 108.843 108.800 0.017 0.000 2.623 99 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.214 99 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.214 99 G C 0.706 175.619 174.900 0.021 0.000 1.138 99 G CA -0.320 44.790 45.100 0.017 0.000 0.794 99 G HN 0.167 nan 8.290 nan 0.000 0.535 100 L N 2.570 123.808 121.223 0.025 0.000 2.477 100 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 100 L C -1.980 174.906 176.870 0.026 0.000 1.157 100 L CA -1.722 53.136 54.840 0.031 0.000 0.889 100 L CB 0.532 42.614 42.059 0.038 0.000 1.158 100 L HN -0.120 nan 8.230 nan 0.000 0.473 101 P HA 0.130 nan 4.420 nan 0.000 0.268 101 P C -1.264 176.048 177.300 0.020 0.000 1.204 101 P CA -0.016 63.096 63.100 0.019 0.000 0.768 101 P CB 0.888 32.597 31.700 0.015 0.000 0.842 102 V N 4.337 124.261 119.914 0.016 0.000 2.577 102 V HA 0.346 4.465 4.120 -0.001 0.000 0.303 102 V C -0.212 175.886 176.094 0.006 0.000 1.042 102 V CA -0.637 61.670 62.300 0.012 0.000 0.872 102 V CB 2.497 34.328 31.823 0.014 0.000 0.998 102 V HN 0.212 nan 8.190 nan 0.000 0.423 103 V N 3.765 123.677 119.914 -0.002 0.000 2.531 103 V HA 0.463 4.582 4.120 -0.001 0.000 0.301 103 V C -0.170 175.900 176.094 -0.040 0.000 1.034 103 V CA -0.636 61.658 62.300 -0.008 0.000 0.865 103 V CB 1.920 33.744 31.823 0.002 0.000 0.995 103 V HN 0.949 nan 8.190 nan 0.000 0.424 104 E N 3.521 123.694 120.200 -0.045 0.000 2.197 104 E HA 0.624 4.973 4.350 -0.001 0.000 0.281 104 E C -1.557 174.947 176.600 -0.159 0.000 0.995 104 E CA -0.383 55.956 56.400 -0.101 0.000 0.808 104 E CB 1.803 31.483 29.700 -0.035 0.000 1.093 104 E HN 0.487 nan 8.360 nan 0.000 0.394 105 V N 5.294 125.010 119.914 -0.330 0.000 2.540 105 V HA 0.304 4.423 4.120 -0.001 0.000 0.302 105 V C -0.650 175.096 176.094 -0.579 0.000 1.035 105 V CA -0.812 61.257 62.300 -0.386 0.000 0.873 105 V CB 1.727 33.217 31.823 -0.555 0.000 0.992 105 V HN 0.704 nan 8.190 nan 0.000 0.428 106 H N 4.479 123.492 119.070 -0.095 0.000 2.489 106 H HA 0.488 5.043 4.556 -0.001 0.000 0.343 106 H C 0.681 176.001 175.328 -0.014 0.000 1.086 106 H CA -0.478 55.549 56.048 -0.035 0.000 1.198 106 H CB 2.689 32.439 29.762 -0.019 0.000 1.490 106 H HN 0.508 nan 8.280 nan 0.000 0.504 107 I N 1.265 121.923 120.570 0.147 0.000 2.286 107 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 107 I C 1.357 177.469 176.117 -0.009 0.000 1.104 107 I CA 0.839 62.216 61.300 0.128 0.000 1.397 107 I CB 0.092 38.270 38.000 0.296 0.000 1.072 107 I HN 0.415 nan 8.210 nan 0.000 0.417 108 S N 0.914 116.551 115.700 -0.105 0.000 2.652 108 S HA 0.140 4.609 4.470 -0.001 0.000 0.270 108 S C 0.156 174.705 174.600 -0.084 0.000 1.243 108 S CA -0.724 57.344 58.200 -0.220 0.000 0.999 108 S CB 1.096 64.055 63.200 -0.401 0.000 0.973 108 S HN 0.208 nan 8.310 nan 0.000 0.544 109 N N 1.453 120.095 118.700 -0.096 0.000 2.448 109 N HA 0.115 4.855 4.740 -0.001 0.000 0.250 109 N C 1.121 176.542 175.510 -0.148 0.000 1.136 109 N CA -0.723 52.287 53.050 -0.066 0.000 0.953 109 N CB -0.333 38.142 38.487 -0.020 0.000 1.251 109 N HN 0.776 nan 8.380 nan 0.000 0.502 110 I N 0.441 120.844 120.570 -0.277 0.000 2.454 110 I HA -0.167 4.003 4.170 -0.001 0.000 0.254 110 I C 0.914 176.781 176.117 -0.417 0.000 1.156 110 I CA 1.109 62.187 61.300 -0.370 0.000 1.433 110 I CB -0.309 37.392 38.000 -0.498 0.000 1.082 110 I HN 0.355 nan 8.210 nan 0.000 0.432 111 H N 1.471 120.437 119.070 -0.174 0.000 2.556 111 H HA 0.084 4.639 4.556 -0.001 0.000 0.268 111 H C 1.167 176.323 175.328 -0.286 0.000 0.996 111 H CA 0.686 56.508 56.048 -0.377 0.000 1.157 111 H CB -0.069 29.503 29.762 -0.318 0.000 1.355 111 H HN 0.666 nan 8.280 nan 0.000 0.597 112 Q N 0.268 120.028 119.800 -0.066 0.000 2.282 112 Q HA 0.155 4.494 4.340 -0.001 0.000 0.206 112 Q C 0.788 176.783 176.000 -0.009 0.000 0.878 112 Q CA -0.074 55.712 55.803 -0.030 0.000 0.944 112 Q CB 1.086 29.803 28.738 -0.036 0.000 1.100 112 Q HN 0.365 nan 8.270 nan 0.000 0.509 113 R N 0.554 121.051 120.500 -0.005 0.000 2.948 113 R HA 0.273 4.612 4.340 -0.001 0.000 0.216 113 R C -0.269 175.952 176.300 -0.133 0.000 1.557 113 R CA -0.785 55.267 56.100 -0.080 0.000 0.970 113 R CB 0.347 30.558 30.300 -0.149 0.000 2.255 113 R HN -0.004 nan 8.270 nan 0.000 0.527 114 E N 1.720 121.698 120.200 -0.371 0.000 2.415 114 E HA -0.008 4.341 4.350 -0.001 0.000 0.262 114 E C -1.894 174.218 176.600 -0.814 0.000 1.038 114 E CA -0.932 55.133 56.400 -0.559 0.000 0.921 114 E CB 0.217 29.406 29.700 -0.852 0.000 0.950 114 E HN 0.244 nan 8.360 nan 0.000 0.438 115 P HA -0.187 nan 4.420 nan 0.000 0.218 115 P C 0.778 177.645 177.300 -0.722 0.000 1.148 115 P CA 1.040 63.524 63.100 -1.026 0.000 0.822 115 P CB -0.043 31.402 31.700 -0.425 0.000 0.784 116 F N -0.420 119.315 119.950 -0.359 0.000 2.451 116 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 116 F C 1.640 177.224 175.800 -0.360 0.000 1.101 116 F CA 0.580 58.430 58.000 -0.250 0.000 1.436 116 F CB -1.310 37.594 39.000 -0.160 0.000 1.074 116 F HN -0.219 nan 8.300 nan 0.000 0.553 117 R N -0.237 119.784 120.500 -0.798 0.000 2.275 117 R HA 0.049 4.388 4.340 -0.001 0.000 0.199 117 R C 1.586 177.726 176.300 -0.266 0.000 0.989 117 R CA 0.772 56.368 56.100 -0.840 0.000 1.016 117 R CB -0.740 29.148 30.300 -0.687 0.000 0.918 117 R HN 0.544 nan 8.270 nan 0.000 0.473 118 H N -0.878 118.057 119.070 -0.226 0.000 2.457 118 H HA -0.048 4.507 4.556 -0.001 0.000 0.294 118 H C 0.681 176.035 175.328 0.043 0.000 1.064 118 H CA 0.328 56.325 56.048 -0.085 0.000 1.330 118 H CB 0.153 29.923 29.762 0.013 0.000 1.395 118 H HN 0.152 nan 8.280 nan 0.000 0.541 119 H N 0.834 119.981 119.070 0.129 0.000 2.517 119 H HA 0.247 4.803 4.556 -0.001 0.000 0.317 119 H C -0.857 174.551 175.328 0.133 0.000 1.080 119 H CA -0.226 55.867 56.048 0.076 0.000 1.301 119 H CB 1.454 31.198 29.762 -0.031 0.000 1.425 119 H HN 0.059 nan 8.280 nan 0.000 0.471 120 S N 4.488 119.809 115.700 -0.631 0.000 2.519 120 S HA 0.177 4.647 4.470 -0.001 0.000 0.309 120 S C 0.064 174.257 174.600 -0.678 0.000 1.100 120 S CA -0.658 57.251 58.200 -0.486 0.000 1.059 120 S CB 0.576 63.674 63.200 -0.170 0.000 1.008 120 S HN 0.601 nan 8.310 nan 0.000 0.478 121 Y N 3.300 123.396 120.300 -0.341 0.000 2.352 121 Y HA -0.032 4.517 4.550 -0.000 0.000 0.292 121 Y C 2.317 178.186 175.900 -0.052 0.000 1.136 121 Y CA 0.981 59.016 58.100 -0.108 0.000 1.227 121 Y CB -0.252 38.230 38.460 0.036 0.000 0.991 121 Y HN 0.590 nan 8.280 nan 0.000 0.545 122 V N -1.219 118.755 119.914 0.100 0.000 2.515 122 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 122 V C 2.109 178.231 176.094 0.046 0.000 1.058 122 V CA 1.956 64.296 62.300 0.067 0.000 1.064 122 V CB -0.726 31.125 31.823 0.047 0.000 0.675 122 V HN 0.342 nan 8.190 nan 0.000 0.461 123 S N 0.567 116.279 115.700 0.021 0.000 2.419 123 S HA -0.269 4.201 4.470 -0.001 0.000 0.235 123 S C 1.936 176.559 174.600 0.038 0.000 1.019 123 S CA 1.703 59.919 58.200 0.027 0.000 0.982 123 S CB -0.341 62.865 63.200 0.011 0.000 0.789 123 S HN 0.899 nan 8.310 nan 0.000 0.490 124 Q N 0.778 120.611 119.800 0.054 0.000 2.435 124 Q HA 0.046 4.386 4.340 -0.001 0.000 0.207 124 Q C 1.901 177.936 176.000 0.058 0.000 0.956 124 Q CA 0.948 56.791 55.803 0.067 0.000 0.917 124 Q CB -0.111 28.686 28.738 0.098 0.000 0.997 124 Q HN 0.344 nan 8.270 nan 0.000 0.497 125 R N 1.226 121.759 120.500 0.055 0.000 2.167 125 R HA 0.298 4.638 4.340 -0.001 0.000 0.201 125 R C 0.311 176.631 176.300 0.034 0.000 1.024 125 R CA 0.829 56.955 56.100 0.044 0.000 1.053 125 R CB -0.300 30.027 30.300 0.044 0.000 0.987 125 R HN 0.208 nan 8.270 nan 0.000 0.493 126 A N 1.498 124.337 122.820 0.032 0.000 2.561 126 A HA 0.011 4.331 4.320 -0.001 0.000 0.234 126 A C 0.229 177.827 177.584 0.022 0.000 1.055 126 A CA 0.381 52.432 52.037 0.024 0.000 0.756 126 A CB 0.091 19.104 19.000 0.022 0.000 0.986 126 A HN 0.510 nan 8.150 nan 0.000 0.505 127 D N 1.572 121.982 120.400 0.017 0.000 2.084 127 D HA 0.008 4.647 4.640 -0.001 0.000 0.196 127 D C 1.029 177.338 176.300 0.015 0.000 0.985 127 D CA 2.069 56.077 54.000 0.015 0.000 0.826 127 D CB -0.010 40.797 40.800 0.012 0.000 0.978 127 D HN 0.699 nan 8.370 nan 0.000 0.456 128 G N -0.585 108.224 108.800 0.015 0.000 2.563 128 G HA2 0.516 4.475 3.960 -0.001 0.000 0.302 128 G HA3 0.516 4.475 3.960 -0.001 0.000 0.302 128 G C -1.391 173.524 174.900 0.026 0.000 1.301 128 G CA -0.373 44.738 45.100 0.018 0.000 0.965 128 G HN -0.025 nan 8.290 nan 0.000 0.480 129 V N 0.926 120.864 119.914 0.040 0.000 2.569 129 V HA 0.500 4.620 4.120 -0.001 0.000 0.301 129 V C -0.525 175.619 176.094 0.083 0.000 1.044 129 V CA -0.694 61.646 62.300 0.065 0.000 0.874 129 V CB 1.624 33.502 31.823 0.091 0.000 1.002 129 V HN 0.601 nan 8.190 nan 0.000 0.424 130 V N 3.832 123.798 119.914 0.087 0.000 2.448 130 V HA 0.919 5.038 4.120 -0.001 0.000 0.295 130 V C 0.204 176.377 176.094 0.132 0.000 1.025 130 V CA -0.279 62.089 62.300 0.113 0.000 0.859 130 V CB 1.650 33.553 31.823 0.134 0.000 0.988 130 V HN 1.041 nan 8.190 nan 0.000 0.431 131 A N 3.098 126.009 122.820 0.151 0.000 2.449 131 A HA 0.788 5.107 4.320 -0.001 0.000 0.302 131 A C 0.726 178.377 177.584 0.112 0.000 1.048 131 A CA -0.043 52.088 52.037 0.156 0.000 0.708 131 A CB 1.624 20.714 19.000 0.149 0.000 1.274 131 A HN 2.027 nan 8.150 nan 0.000 0.410 132 G N -0.249 108.597 108.800 0.076 0.000 2.160 132 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.251 132 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.251 132 G C 0.627 175.562 174.900 0.057 0.000 1.008 132 G CA 0.535 45.660 45.100 0.040 0.000 0.724 132 G HN 1.279 nan 8.290 nan 0.000 0.514 133 C N 0.978 120.326 119.300 0.080 0.000 2.589 133 C HA 0.609 5.069 4.460 -0.001 0.000 0.307 133 C C 2.069 177.074 174.990 0.025 0.000 1.328 133 C CA 0.237 59.309 59.018 0.090 0.000 1.742 133 C CB -1.427 26.427 27.740 0.191 0.000 2.037 133 C HN 1.849 nan 8.230 nan 0.000 0.592 134 G N 1.483 110.301 108.800 0.030 0.000 2.598 134 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.269 134 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.269 134 G C 0.920 175.869 174.900 0.082 0.000 1.289 134 G CA 0.710 45.835 45.100 0.042 0.000 0.926 134 G HN 1.039 nan 8.290 nan 0.000 0.567 135 V N -1.783 118.193 119.914 0.104 0.000 2.720 135 V HA -0.121 3.999 4.120 -0.001 0.000 0.256 135 V C 2.487 178.639 176.094 0.096 0.000 1.082 135 V CA 3.045 65.447 62.300 0.169 0.000 1.101 135 V CB -0.661 31.205 31.823 0.073 0.000 0.693 135 V HN 0.899 nan 8.190 nan 0.000 0.479 136 Q N 1.235 120.988 119.800 -0.077 0.000 2.291 136 Q HA -0.088 4.252 4.340 -0.001 0.000 0.206 136 Q C 2.164 177.820 176.000 -0.573 0.000 0.976 136 Q CA 1.739 57.349 55.803 -0.321 0.000 0.875 136 Q CB -0.628 27.873 28.738 -0.394 0.000 0.927 136 Q HN 0.733 nan 8.270 nan 0.000 0.450 137 G N -0.164 108.459 108.800 -0.295 0.000 2.469 137 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 137 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 137 G C 0.782 175.631 174.900 -0.085 0.000 1.136 137 G CA 0.944 45.949 45.100 -0.159 0.000 0.759 137 G HN 0.433 nan 8.290 nan 0.000 0.562 138 Y N 0.314 120.570 120.300 -0.073 0.000 2.224 138 Y HA -0.074 4.475 4.550 -0.001 0.000 0.289 138 Y C 3.003 178.906 175.900 0.005 0.000 1.146 138 Y CA 0.846 58.947 58.100 0.001 0.000 1.182 138 Y CB -0.395 38.094 38.460 0.048 0.000 0.983 138 Y HN 0.064 nan 8.280 nan 0.000 0.524 139 V N -0.838 119.124 119.914 0.081 0.000 2.358 139 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 139 V C 1.993 178.188 176.094 0.168 0.000 1.047 139 V CA 1.564 63.898 62.300 0.058 0.000 1.035 139 V CB -0.739 31.055 31.823 -0.048 0.000 0.658 139 V HN 0.247 nan 8.190 nan 0.000 0.452 140 F N 1.519 121.517 119.950 0.081 0.000 2.134 140 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 140 F C 2.436 178.253 175.800 0.029 0.000 1.097 140 F CA 0.980 59.009 58.000 0.047 0.000 1.264 140 F CB -1.751 37.269 39.000 0.032 0.000 1.001 140 F HN 0.197 nan 8.300 nan 0.000 0.479 141 G N 0.159 109.078 108.800 0.199 0.000 2.446 141 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 141 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 141 G C 1.950 176.906 174.900 0.093 0.000 1.168 141 G CA 1.299 46.459 45.100 0.100 0.000 0.771 141 G HN 0.256 nan 8.290 nan 0.000 0.551 142 V N 0.877 120.862 119.914 0.119 0.000 2.287 142 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 142 V C 2.739 178.859 176.094 0.043 0.000 1.053 142 V CA 2.337 64.696 62.300 0.097 0.000 1.027 142 V CB -0.559 31.344 31.823 0.133 0.000 0.646 142 V HN 0.494 nan 8.190 nan 0.000 0.447 143 E N -0.178 120.067 120.200 0.075 0.000 2.118 143 E HA -0.300 4.050 4.350 -0.001 0.000 0.195 143 E C 2.359 178.930 176.600 -0.047 0.000 0.992 143 E CA 1.609 58.012 56.400 0.005 0.000 0.804 143 E CB -0.224 29.554 29.700 0.130 0.000 0.741 143 E HN 0.544 nan 8.360 nan 0.000 0.458 144 R N 0.922 121.429 120.500 0.013 0.000 2.066 144 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 144 R C 2.276 178.562 176.300 -0.025 0.000 1.131 144 R CA 1.159 57.255 56.100 -0.006 0.000 0.955 144 R CB -0.162 30.147 30.300 0.016 0.000 0.851 144 R HN 0.048 nan 8.270 nan 0.000 0.432 145 I N 1.533 122.096 120.570 -0.012 0.000 2.208 145 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 145 I C 2.499 178.588 176.117 -0.046 0.000 1.097 145 I CA 1.653 62.945 61.300 -0.013 0.000 1.363 145 I CB -1.523 36.484 38.000 0.011 0.000 1.051 145 I HN 0.404 nan 8.210 nan 0.000 0.413 146 A N 0.907 123.662 122.820 -0.108 0.000 1.908 146 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 146 A C 2.584 180.079 177.584 -0.150 0.000 1.181 146 A CA 2.175 54.094 52.037 -0.196 0.000 0.627 146 A CB -0.784 17.896 19.000 -0.533 0.000 0.818 146 A HN 0.434 nan 8.150 nan 0.000 0.445 147 A N -0.491 122.252 122.820 -0.127 0.000 1.898 147 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 147 A C 2.134 179.697 177.584 -0.036 0.000 1.181 147 A CA 1.499 53.496 52.037 -0.067 0.000 0.620 147 A CB -0.518 18.452 19.000 -0.049 0.000 0.819 147 A HN 0.476 nan 8.150 nan 0.000 0.442 148 L N -1.145 120.060 121.223 -0.029 0.000 2.179 148 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 148 L C 2.976 179.842 176.870 -0.007 0.000 1.096 148 L CA 0.700 55.533 54.840 -0.012 0.000 0.779 148 L CB -0.445 41.611 42.059 -0.005 0.000 0.922 148 L HN 0.402 nan 8.230 nan 0.000 0.443 149 A N 0.580 123.394 122.820 -0.011 0.000 1.873 149 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 149 A C 2.270 179.854 177.584 0.001 0.000 1.186 149 A CA 1.520 53.557 52.037 -0.001 0.000 0.616 149 A CB -1.205 17.795 19.000 0.001 0.000 0.823 149 A HN 0.395 nan 8.150 nan 0.000 0.442 150 G N -1.186 107.611 108.800 -0.005 0.000 2.708 150 G HA2 0.367 4.327 3.960 -0.001 0.000 0.210 150 G HA3 0.367 4.327 3.960 -0.001 0.000 0.210 150 G C 0.463 175.366 174.900 0.004 0.000 1.141 150 G CA 1.002 46.103 45.100 0.003 0.000 0.788 150 G HN 0.891 nan 8.290 nan 0.000 0.531 151 A N 0.000 122.821 122.820 0.002 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 151 A CA 0.000 52.039 52.037 0.003 0.000 0.836 151 A CB 0.000 19.000 19.000 0.000 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486