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_G 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 0.014 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.777 121.287 120.500 0.017 0.000 2.589 2 R HA 0.761 5.101 4.340 -0.000 0.000 0.293 2 R C 0.407 176.716 176.300 0.015 0.000 0.963 2 R CA -0.638 55.470 56.100 0.013 0.000 0.905 2 R CB 1.812 32.117 30.300 0.010 0.000 1.144 2 R HN 0.347 nan 8.270 nan 0.000 0.459 3 S N 1.581 117.289 115.700 0.013 0.000 2.645 3 S HA 0.136 4.606 4.470 -0.000 0.000 0.266 3 S C 1.125 175.736 174.600 0.018 0.000 1.258 3 S CA -0.665 57.544 58.200 0.016 0.000 0.990 3 S CB 0.732 63.941 63.200 0.015 0.000 0.967 3 S HN 0.464 nan 8.310 nan 0.000 0.556 4 L N 1.382 122.620 121.223 0.025 0.000 2.127 4 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 4 L C 2.884 179.768 176.870 0.024 0.000 1.089 4 L CA 2.163 57.022 54.840 0.032 0.000 0.757 4 L CB -1.482 40.607 42.059 0.051 0.000 0.899 4 L HN 0.972 nan 8.230 nan 0.000 0.434 5 A N -0.538 122.295 122.820 0.021 0.000 1.933 5 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 5 A C 2.118 179.703 177.584 0.001 0.000 1.175 5 A CA 2.174 54.219 52.037 0.013 0.000 0.628 5 A CB -0.755 18.253 19.000 0.013 0.000 0.814 5 A HN 0.588 nan 8.150 nan 0.000 0.444 6 N N -1.121 117.578 118.700 -0.002 0.000 2.446 6 N HA 0.370 5.110 4.740 -0.000 0.000 0.179 6 N C 0.081 175.572 175.510 -0.032 0.000 1.054 6 N CA 0.452 53.494 53.050 -0.013 0.000 0.905 6 N CB 0.194 38.676 38.487 -0.009 0.000 0.973 6 N HN 0.534 nan 8.380 nan 0.000 0.448 7 A N 0.305 123.105 122.820 -0.035 0.000 2.605 7 A HA 0.449 4.768 4.320 -0.000 0.000 0.294 7 A C -2.811 174.738 177.584 -0.057 0.000 1.062 7 A CA -1.172 50.817 52.037 -0.080 0.000 0.682 7 A CB 1.074 20.018 19.000 -0.094 0.000 1.278 7 A HN -0.185 nan 8.150 nan 0.000 0.410 8 P HA 0.444 nan 4.420 nan 0.000 0.274 8 P C -0.595 176.763 177.300 0.096 0.000 1.237 8 P CA -0.108 62.990 63.100 -0.002 0.000 0.793 8 P CB 0.544 32.243 31.700 -0.003 0.000 0.977 9 I N 1.690 122.331 120.570 0.118 0.000 2.416 9 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 9 I C 1.126 177.344 176.117 0.169 0.000 1.051 9 I CA -0.505 60.876 61.300 0.135 0.000 1.375 9 I CB 0.419 38.478 38.000 0.098 0.000 1.407 9 I HN 0.274 nan 8.210 nan 0.000 0.516 10 M N 8.366 128.045 119.600 0.132 0.000 2.184 10 M HA 0.299 4.779 4.480 -0.000 0.000 0.351 10 M C -0.816 175.465 176.300 -0.033 0.000 1.395 10 M CA 0.331 55.608 55.300 -0.038 0.000 1.117 10 M CB 0.165 32.569 32.600 -0.327 0.000 1.708 10 M HN 0.282 nan 8.290 nan 0.000 0.468 11 I N 7.657 128.196 120.570 -0.051 0.000 2.359 11 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 11 I C -0.849 175.107 176.117 -0.267 0.000 1.018 11 I CA -0.331 60.917 61.300 -0.087 0.000 1.173 11 I CB 0.165 38.160 38.000 -0.009 0.000 1.326 11 I HN 0.682 nan 8.210 nan 0.000 0.462 12 L N 6.773 127.904 121.223 -0.154 0.000 2.296 12 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 12 L C -0.062 176.760 176.870 -0.080 0.000 1.023 12 L CA -0.396 54.385 54.840 -0.099 0.000 0.812 12 L CB 1.404 43.467 42.059 0.008 0.000 1.223 12 L HN 0.531 nan 8.230 nan 0.000 0.421 13 N N 2.502 121.158 118.700 -0.072 0.000 2.372 13 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 13 N C 0.028 175.575 175.510 0.062 0.000 1.008 13 N CA -0.297 52.740 53.050 -0.021 0.000 0.880 13 N CB 2.683 41.127 38.487 -0.072 0.000 1.239 13 N HN 0.712 nan 8.380 nan 0.000 0.484 14 G N 1.808 110.639 108.800 0.052 0.000 2.553 14 G HA2 0.237 4.197 3.960 -0.000 0.000 0.278 14 G HA3 0.237 4.197 3.960 -0.000 0.000 0.278 14 G C -2.386 172.505 174.900 -0.014 0.000 1.349 14 G CA -0.737 44.393 45.100 0.050 0.000 1.037 14 G HN 0.286 nan 8.290 nan 0.000 0.508 15 P HA 0.034 nan 4.420 nan 0.000 0.269 15 P C -0.155 177.069 177.300 -0.127 0.000 1.209 15 P CA 0.127 63.132 63.100 -0.158 0.000 0.776 15 P CB 0.834 32.306 31.700 -0.380 0.000 0.876 16 N N -0.041 118.604 118.700 -0.090 0.000 2.961 16 N HA -0.172 4.568 4.740 -0.000 0.000 0.223 16 N C 1.120 176.575 175.510 -0.092 0.000 0.866 16 N CA 1.089 54.083 53.050 -0.093 0.000 1.030 16 N CB -1.765 36.649 38.487 -0.121 0.000 1.037 16 N HN 0.411 nan 8.380 nan 0.000 0.608 17 L N 1.953 123.142 121.223 -0.057 0.000 2.456 17 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 17 L C 2.130 179.006 176.870 0.009 0.000 1.148 17 L CA 1.230 56.054 54.840 -0.026 0.000 0.825 17 L CB -0.477 41.604 42.059 0.035 0.000 0.937 17 L HN 0.348 nan 8.230 nan 0.000 0.450 18 N N 1.127 119.838 118.700 0.018 0.000 2.364 18 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 18 N C 1.387 176.903 175.510 0.009 0.000 1.022 18 N CA 1.206 54.277 53.050 0.036 0.000 0.883 18 N CB -0.314 38.199 38.487 0.044 0.000 0.965 18 N HN 0.430 nan 8.380 nan 0.000 0.438 19 L N 0.409 121.618 121.223 -0.023 0.000 2.653 19 L HA 0.274 4.613 4.340 -0.000 0.000 0.231 19 L C 0.379 177.221 176.870 -0.046 0.000 1.153 19 L CA -0.662 54.158 54.840 -0.033 0.000 0.933 19 L CB -0.244 41.788 42.059 -0.046 0.000 1.175 19 L HN 0.031 nan 8.230 nan 0.000 0.473 20 L N 1.273 122.471 121.223 -0.041 0.000 2.578 20 L HA 0.178 4.518 4.340 -0.000 0.000 0.279 20 L C 1.232 178.105 176.870 0.005 0.000 1.227 20 L CA 1.682 56.507 54.840 -0.025 0.000 0.900 20 L CB 0.466 42.537 42.059 0.020 0.000 1.144 20 L HN 0.361 nan 8.230 nan 0.000 0.496 21 G N 2.461 111.277 108.800 0.027 0.000 2.279 21 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.223 21 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.223 21 G C 0.846 175.759 174.900 0.022 0.000 1.015 21 G CA 0.455 45.572 45.100 0.030 0.000 0.621 21 G HN 0.616 nan 8.290 nan 0.000 0.506 22 Q N 0.032 119.837 119.800 0.008 0.000 2.376 22 Q HA 0.250 4.590 4.340 -0.000 0.000 0.206 22 Q C 1.196 177.204 176.000 0.014 0.000 0.921 22 Q CA 1.039 56.847 55.803 0.008 0.000 0.911 22 Q CB 0.300 29.038 28.738 -0.001 0.000 1.032 22 Q HN 0.690 nan 8.270 nan 0.000 0.510 23 R N 0.354 120.863 120.500 0.015 0.000 2.892 23 R HA 0.172 4.512 4.340 -0.000 0.000 0.265 23 R C -0.845 175.508 176.300 0.088 0.000 1.025 23 R CA -1.019 55.100 56.100 0.031 0.000 0.982 23 R CB -0.146 30.154 30.300 -0.000 0.000 1.185 23 R HN -0.049 nan 8.270 nan 0.000 0.484 24 Q N -0.139 119.725 119.800 0.106 0.000 2.357 24 Q HA -0.140 4.200 4.340 -0.000 0.000 0.366 24 Q C -1.500 174.601 176.000 0.168 0.000 1.256 24 Q CA 0.715 56.604 55.803 0.144 0.000 1.183 24 Q CB -1.164 27.692 28.738 0.197 0.000 1.346 24 Q HN 0.673 nan 8.270 nan 0.000 0.307 25 P HA -0.143 nan 4.420 nan 0.000 0.226 25 P C 0.441 177.778 177.300 0.061 0.000 1.153 25 P CA 1.363 64.519 63.100 0.093 0.000 0.777 25 P CB 0.275 32.012 31.700 0.061 0.000 0.794 26 E N 0.233 120.458 120.200 0.042 0.000 2.106 26 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 26 E C 2.097 178.686 176.600 -0.019 0.000 0.984 26 E CA 1.053 57.461 56.400 0.013 0.000 0.806 26 E CB -1.101 28.605 29.700 0.010 0.000 0.750 26 E HN 0.315 nan 8.360 nan 0.000 0.458 27 I N -1.021 119.528 120.570 -0.035 0.000 2.364 27 I HA -0.108 4.062 4.170 -0.000 0.000 0.241 27 I C 1.522 177.475 176.117 -0.274 0.000 1.082 27 I CA 0.823 62.013 61.300 -0.183 0.000 1.401 27 I CB -0.068 37.803 38.000 -0.214 0.000 1.126 27 I HN -0.004 nan 8.210 nan 0.000 0.429 28 Y N 1.073 121.394 120.300 0.036 0.000 2.500 28 Y HA 0.359 4.910 4.550 0.001 0.000 0.270 28 Y C 1.315 177.239 175.900 0.040 0.000 1.134 28 Y CA 0.429 58.556 58.100 0.045 0.000 1.293 28 Y CB -0.025 38.464 38.460 0.048 0.000 1.063 28 Y HN 0.285 nan 8.280 nan 0.000 0.534 29 G N -0.010 108.870 108.800 0.132 0.000 2.627 29 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 29 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 29 G C 0.510 175.457 174.900 0.080 0.000 1.331 29 G CA -0.109 45.043 45.100 0.087 0.000 0.891 29 G HN 0.414 nan 8.290 nan 0.000 0.539 30 S N -0.995 114.736 115.700 0.051 0.000 2.603 30 S HA 0.341 4.811 4.470 -0.000 0.000 0.232 30 S C 0.048 174.663 174.600 0.025 0.000 1.016 30 S CA 0.627 58.849 58.200 0.037 0.000 0.976 30 S CB 0.578 63.793 63.200 0.024 0.000 0.921 30 S HN 0.646 nan 8.310 nan 0.000 0.516 31 D N 3.932 124.347 120.400 0.026 0.000 2.345 31 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 31 D C 0.718 177.023 176.300 0.008 0.000 1.108 31 D CA 0.456 54.460 54.000 0.007 0.000 0.894 31 D CB 1.577 42.377 40.800 -0.001 0.000 1.203 31 D HN 0.466 nan 8.370 nan 0.000 0.430 32 T N -0.953 113.593 114.554 -0.014 0.000 2.824 32 T HA 0.144 4.494 4.350 -0.000 0.000 0.277 32 T C 1.238 175.920 174.700 -0.029 0.000 0.975 32 T CA -0.763 61.328 62.100 -0.015 0.000 0.966 32 T CB 0.812 69.665 68.868 -0.024 0.000 1.054 32 T HN 0.119 nan 8.240 nan 0.000 0.533 33 L N 1.080 122.298 121.223 -0.007 0.000 2.141 33 L HA 0.185 4.525 4.340 -0.000 0.000 0.209 33 L C 2.766 179.570 176.870 -0.110 0.000 1.094 33 L CA 2.041 56.889 54.840 0.014 0.000 0.763 33 L CB -1.452 40.677 42.059 0.116 0.000 0.908 33 L HN 0.941 nan 8.230 nan 0.000 0.437 34 A N -0.869 121.885 122.820 -0.110 0.000 1.902 34 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 34 A C 1.984 179.437 177.584 -0.219 0.000 1.181 34 A CA 1.879 53.809 52.037 -0.178 0.000 0.623 34 A CB -0.691 18.247 19.000 -0.103 0.000 0.818 34 A HN 0.474 nan 8.150 nan 0.000 0.443 35 D N -0.203 120.104 120.400 -0.154 0.000 2.117 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 35 D C 2.073 178.249 176.300 -0.206 0.000 0.987 35 D CA 1.467 55.380 54.000 -0.146 0.000 0.829 35 D CB -0.468 40.279 40.800 -0.089 0.000 0.961 35 D HN 0.227 nan 8.370 nan 0.000 0.460 36 V N 1.011 120.779 119.914 -0.244 0.000 2.343 36 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 36 V C 2.449 178.240 176.094 -0.505 0.000 1.051 36 V CA 1.771 63.871 62.300 -0.333 0.000 1.036 36 V CB -0.460 31.139 31.823 -0.373 0.000 0.654 36 V HN 0.225 nan 8.190 nan 0.000 0.451 37 E N 0.310 119.986 120.200 -0.875 0.000 2.077 37 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 37 E C 2.217 178.507 176.600 -0.517 0.000 0.989 37 E CA 1.318 56.968 56.400 -1.251 0.000 0.800 37 E CB -0.226 28.642 29.700 -1.386 0.000 0.746 37 E HN 0.572 nan 8.360 nan 0.000 0.452 38 A N 0.982 123.588 122.820 -0.357 0.000 1.930 38 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 38 A C 2.188 179.684 177.584 -0.146 0.000 1.175 38 A CA 0.843 52.759 52.037 -0.202 0.000 0.627 38 A CB -0.558 18.350 19.000 -0.154 0.000 0.815 38 A HN 0.347 nan 8.150 nan 0.000 0.443 39 L N -0.743 120.391 121.223 -0.147 0.000 2.046 39 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 39 L C 2.625 179.468 176.870 -0.046 0.000 1.077 39 L CA 1.417 56.205 54.840 -0.086 0.000 0.747 39 L CB -0.433 41.576 42.059 -0.085 0.000 0.896 39 L HN 0.528 nan 8.230 nan 0.000 0.432 40 C N -1.529 117.732 119.300 -0.065 0.000 2.440 40 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 40 C C 2.746 177.752 174.990 0.027 0.000 1.295 40 C CA 0.120 59.158 59.018 0.033 0.000 1.738 40 C CB -0.496 27.319 27.740 0.125 0.000 1.987 40 C HN 0.341 nan 8.230 nan 0.000 0.492 41 V N 1.303 121.201 119.914 -0.028 0.000 2.252 41 V HA -0.296 3.823 4.120 -0.000 0.000 0.249 41 V C 2.497 178.594 176.094 0.004 0.000 1.056 41 V CA 2.061 64.353 62.300 -0.014 0.000 1.022 41 V CB -0.597 31.195 31.823 -0.052 0.000 0.641 41 V HN 0.579 nan 8.190 nan 0.000 0.445 42 K N -0.219 120.177 120.400 -0.008 0.000 2.057 42 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 42 K C 2.308 178.927 176.600 0.032 0.000 1.050 42 K CA 1.361 57.650 56.287 0.002 0.000 0.935 42 K CB -0.419 32.074 32.500 -0.011 0.000 0.715 42 K HN 0.477 nan 8.250 nan 0.000 0.439 43 A N 1.412 124.264 122.820 0.055 0.000 1.902 43 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 43 A C 2.329 180.016 177.584 0.173 0.000 1.181 43 A CA 1.908 54.011 52.037 0.110 0.000 0.623 43 A CB -0.634 18.436 19.000 0.116 0.000 0.818 43 A HN 0.343 nan 8.150 nan 0.000 0.443 44 A N -0.244 122.657 122.820 0.135 0.000 1.897 44 A HA 0.242 4.561 4.320 -0.000 0.000 0.215 44 A C 2.479 180.137 177.584 0.124 0.000 1.181 44 A CA 1.798 53.924 52.037 0.148 0.000 0.620 44 A CB -0.964 18.098 19.000 0.103 0.000 0.821 44 A HN 1.051 nan 8.150 nan 0.000 0.443 45 A N 0.004 122.864 122.820 0.067 0.000 1.972 45 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 45 A C 2.413 179.997 177.584 -0.000 0.000 1.169 45 A CA 1.905 53.960 52.037 0.030 0.000 0.635 45 A CB -0.912 18.094 19.000 0.010 0.000 0.810 45 A HN 1.092 nan 8.150 nan 0.000 0.446 46 A N -1.343 121.463 122.820 -0.024 0.000 2.024 46 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 46 A C 1.765 179.138 177.584 -0.352 0.000 1.164 46 A CA 1.502 53.439 52.037 -0.168 0.000 0.643 46 A CB -0.722 18.149 19.000 -0.215 0.000 0.806 46 A HN 0.705 nan 8.150 nan 0.000 0.451 47 H N -1.903 117.182 119.070 0.025 0.000 2.594 47 H HA 0.284 4.840 4.556 -0.001 0.000 0.279 47 H C 1.552 176.892 175.328 0.019 0.000 1.042 47 H CA 0.512 56.574 56.048 0.024 0.000 1.177 47 H CB 0.250 30.031 29.762 0.031 0.000 1.524 47 H HN 0.626 nan 8.280 nan 0.000 0.537 48 G N 0.888 109.726 108.800 0.063 0.000 2.159 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G C 0.711 175.643 174.900 0.053 0.000 0.977 48 G CA 0.245 45.371 45.100 0.044 0.000 0.652 48 G HN 0.696 nan 8.290 nan 0.000 0.531 49 G N -1.149 107.698 108.800 0.079 0.000 2.613 49 G HA2 0.914 4.874 3.960 -0.000 0.000 0.303 49 G HA3 0.914 4.874 3.960 -0.000 0.000 0.303 49 G C 0.051 174.983 174.900 0.053 0.000 1.312 49 G CA 0.639 45.778 45.100 0.064 0.000 1.036 49 G HN 1.346 nan 8.290 nan 0.000 0.513 50 T N -3.203 111.378 114.554 0.046 0.000 2.887 50 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 50 T C -0.346 174.390 174.700 0.061 0.000 1.087 50 T CA -0.331 61.793 62.100 0.040 0.000 1.009 50 T CB 1.365 70.245 68.868 0.020 0.000 1.203 50 T HN 1.411 nan 8.240 nan 0.000 0.518 51 V N -1.753 118.202 119.914 0.068 0.000 3.074 51 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 51 V C -1.490 174.669 176.094 0.108 0.000 1.117 51 V CA -0.912 61.452 62.300 0.107 0.000 1.014 51 V CB 1.964 33.872 31.823 0.142 0.000 1.057 51 V HN 1.033 nan 8.190 nan 0.000 0.438 52 D N 1.448 121.929 120.400 0.136 0.000 2.389 52 D HA 0.343 4.983 4.640 -0.000 0.000 0.256 52 D C -1.541 174.800 176.300 0.069 0.000 1.239 52 D CA -0.257 53.808 54.000 0.107 0.000 0.925 52 D CB 1.085 42.000 40.800 0.193 0.000 1.145 52 D HN 0.544 nan 8.370 nan 0.000 0.542 53 F N 3.912 123.820 119.950 -0.070 0.000 2.405 53 F HA 0.526 5.051 4.527 -0.003 0.000 0.355 53 F C -0.170 175.554 175.800 -0.126 0.000 1.121 53 F CA -0.342 57.612 58.000 -0.077 0.000 1.112 53 F CB 0.582 39.547 39.000 -0.058 0.000 1.126 53 F HN 0.160 nan 8.300 nan 0.000 0.481 54 R N 4.164 124.462 120.500 -0.337 0.000 2.771 54 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 54 R C -1.491 174.722 176.300 -0.144 0.000 0.987 54 R CA -1.196 54.727 56.100 -0.296 0.000 0.908 54 R CB 2.367 32.208 30.300 -0.765 0.000 1.213 54 R HN 0.523 nan 8.270 nan 0.000 0.468 55 Q N 1.431 121.304 119.800 0.122 0.000 2.345 55 Q HA 0.511 4.851 4.340 -0.000 0.000 0.275 55 Q C -1.785 174.439 176.000 0.373 0.000 1.063 55 Q CA -0.324 55.602 55.803 0.205 0.000 0.819 55 Q CB 2.741 31.553 28.738 0.122 0.000 1.356 55 Q HN 0.631 nan 8.270 nan 0.000 0.418 56 S N 2.293 118.159 115.700 0.276 0.000 2.550 56 S HA 0.488 4.957 4.470 -0.000 0.000 0.270 56 S C -0.597 174.082 174.600 0.132 0.000 1.145 56 S CA -0.475 57.832 58.200 0.179 0.000 0.852 56 S CB 0.971 64.133 63.200 -0.064 0.000 1.119 56 S HN 0.669 nan 8.310 nan 0.000 0.465 57 N N 1.541 120.322 118.700 0.135 0.000 2.336 57 N HA 0.115 4.855 4.740 -0.000 0.000 0.189 57 N C -0.558 174.971 175.510 0.031 0.000 1.113 57 N CA 0.306 53.375 53.050 0.032 0.000 0.858 57 N CB -0.007 38.440 38.487 -0.067 0.000 0.970 57 N HN 0.589 nan 8.380 nan 0.000 0.471 58 H N 0.601 119.703 119.070 0.053 0.000 2.556 58 H HA 0.079 4.634 4.556 -0.000 0.000 0.310 58 H C 0.898 176.148 175.328 -0.130 0.000 1.057 58 H CA -0.174 55.857 56.048 -0.029 0.000 1.264 58 H CB 2.081 31.759 29.762 -0.141 0.000 1.404 58 H HN 0.242 nan 8.280 nan 0.000 0.462 59 E N 3.368 123.427 120.200 -0.235 0.000 2.085 59 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 59 E C 1.998 178.393 176.600 -0.343 0.000 0.994 59 E CA 1.244 57.292 56.400 -0.588 0.000 0.801 59 E CB -0.133 29.009 29.700 -0.930 0.000 0.743 59 E HN 0.894 nan 8.360 nan 0.000 0.453 60 G N 0.759 109.411 108.800 -0.248 0.000 2.422 60 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 60 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 60 G C 1.444 176.154 174.900 -0.316 0.000 1.146 60 G CA 0.908 45.868 45.100 -0.234 0.000 0.769 60 G HN 0.431 nan 8.290 nan 0.000 0.547 61 E N -0.104 119.869 120.200 -0.378 0.000 2.106 61 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 61 E C 2.493 178.573 176.600 -0.868 0.000 0.984 61 E CA 0.337 56.315 56.400 -0.703 0.000 0.806 61 E CB -0.169 29.037 29.700 -0.825 0.000 0.750 61 E HN 0.462 nan 8.360 nan 0.000 0.458 62 L N 0.119 121.029 121.223 -0.521 0.000 2.046 62 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 62 L C 2.496 179.241 176.870 -0.207 0.000 1.077 62 L CA 0.793 55.474 54.840 -0.264 0.000 0.747 62 L CB -0.455 41.550 42.059 -0.091 0.000 0.896 62 L HN 0.096 nan 8.230 nan 0.000 0.432 63 V N -0.143 119.601 119.914 -0.283 0.000 2.287 63 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 63 V C 2.196 177.981 176.094 -0.515 0.000 1.053 63 V CA 2.025 64.112 62.300 -0.354 0.000 1.027 63 V CB -0.579 31.042 31.823 -0.337 0.000 0.646 63 V HN 0.438 nan 8.190 nan 0.000 0.447 64 D N -0.878 119.274 120.400 -0.414 0.000 2.116 64 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 64 D C 1.925 178.217 176.300 -0.013 0.000 0.998 64 D CA 1.450 55.294 54.000 -0.261 0.000 0.836 64 D CB -0.308 40.354 40.800 -0.230 0.000 0.951 64 D HN 0.536 nan 8.370 nan 0.000 0.449 65 W N 0.913 122.129 121.300 -0.140 0.000 2.402 65 W HA 0.073 4.735 4.660 0.002 0.000 0.286 65 W C 2.373 178.821 176.519 -0.118 0.000 1.221 65 W CA -0.113 57.167 57.345 -0.109 0.000 1.257 65 W CB -1.033 28.363 29.460 -0.107 0.000 1.120 65 W HN 0.045 nan 8.180 nan 0.000 0.551 66 I N -0.817 119.807 120.570 0.090 0.000 2.226 66 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 66 I C 2.270 178.463 176.117 0.127 0.000 1.100 66 I CA 1.536 62.866 61.300 0.050 0.000 1.374 66 I CB -0.704 37.301 38.000 0.007 0.000 1.057 66 I HN 0.039 nan 8.210 nan 0.000 0.413 67 H N -0.134 118.968 119.070 0.052 0.000 2.387 67 H HA -0.218 4.338 4.556 0.000 0.000 0.299 67 H C 2.199 177.565 175.328 0.062 0.000 1.090 67 H CA 1.295 57.370 56.048 0.046 0.000 1.332 67 H CB 0.039 29.823 29.762 0.036 0.000 1.386 67 H HN 0.404 nan 8.280 nan 0.000 0.516 68 E N 1.197 121.516 120.200 0.199 0.000 2.110 68 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 68 E C 2.393 179.091 176.600 0.163 0.000 0.988 68 E CA 0.763 57.260 56.400 0.162 0.000 0.804 68 E CB -0.039 29.756 29.700 0.158 0.000 0.745 68 E HN 0.457 nan 8.360 nan 0.000 0.458 69 A N 1.404 124.271 122.820 0.078 0.000 1.933 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 69 A C 2.136 179.808 177.584 0.147 0.000 1.175 69 A CA 1.389 53.464 52.037 0.064 0.000 0.628 69 A CB -0.479 18.464 19.000 -0.096 0.000 0.814 69 A HN 0.217 nan 8.150 nan 0.000 0.444 70 R N -0.492 120.076 120.500 0.114 0.000 2.117 70 R HA -0.134 4.205 4.340 -0.000 0.000 0.243 70 R C 1.645 177.996 176.300 0.086 0.000 1.143 70 R CA 1.757 57.910 56.100 0.090 0.000 0.968 70 R CB -0.466 29.878 30.300 0.072 0.000 0.863 70 R HN 0.595 nan 8.270 nan 0.000 0.444 71 L N -0.891 120.392 121.223 0.100 0.000 2.515 71 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 71 L C 1.291 178.206 176.870 0.075 0.000 1.079 71 L CA 0.354 55.239 54.840 0.076 0.000 0.857 71 L CB -0.019 42.080 42.059 0.067 0.000 1.050 71 L HN 0.099 nan 8.230 nan 0.000 0.476 72 N N -1.602 117.176 118.700 0.130 0.000 2.210 72 N HA 0.117 4.857 4.740 -0.000 0.000 0.203 72 N C -0.251 175.158 175.510 -0.168 0.000 1.175 72 N CA 0.120 53.187 53.050 0.027 0.000 0.894 72 N CB 0.911 39.445 38.487 0.077 0.000 1.041 72 N HN 0.332 nan 8.380 nan 0.000 0.506 73 H N -0.944 118.134 119.070 0.014 0.000 2.797 73 H HA 0.242 4.796 4.556 -0.003 0.000 0.372 73 H C 0.844 176.180 175.328 0.014 0.000 1.168 73 H CA -0.929 55.126 56.048 0.011 0.000 1.163 73 H CB 1.500 31.267 29.762 0.008 0.000 1.778 73 H HN 0.061 nan 8.280 nan 0.000 0.551 74 C N -0.294 119.072 119.300 0.111 0.000 2.697 74 C HA 0.754 5.213 4.460 -0.000 0.000 0.267 74 C C 0.934 175.965 174.990 0.067 0.000 1.278 74 C CA 0.389 59.447 59.018 0.067 0.000 1.708 74 C CB -1.274 26.490 27.740 0.040 0.000 1.860 74 C HN 0.938 nan 8.230 nan 0.000 0.589 75 G N -0.097 108.758 108.800 0.091 0.000 2.313 75 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 75 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 75 G C -1.942 172.992 174.900 0.057 0.000 1.356 75 G CA -0.667 44.469 45.100 0.060 0.000 0.833 75 G HN 0.274 nan 8.290 nan 0.000 0.552 76 I N -0.051 120.537 120.570 0.030 0.000 2.619 76 I HA 0.483 4.652 4.170 -0.000 0.000 0.292 76 I C -0.548 175.572 176.117 0.006 0.000 1.100 76 I CA -1.157 60.148 61.300 0.008 0.000 1.043 76 I CB 2.491 40.488 38.000 -0.005 0.000 1.239 76 I HN 0.284 nan 8.210 nan 0.000 0.420 77 V N 6.832 126.749 119.914 0.006 0.000 2.370 77 V HA 0.483 4.603 4.120 -0.000 0.000 0.283 77 V C -0.282 175.789 176.094 -0.038 0.000 1.023 77 V CA -0.505 61.791 62.300 -0.007 0.000 0.857 77 V CB 1.893 33.739 31.823 0.040 0.000 0.985 77 V HN 0.509 nan 8.190 nan 0.000 0.443 78 I N 4.603 125.127 120.570 -0.076 0.000 2.498 78 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 78 I C -0.790 175.223 176.117 -0.173 0.000 1.032 78 I CA -0.485 60.763 61.300 -0.088 0.000 1.073 78 I CB 1.931 39.903 38.000 -0.048 0.000 1.251 78 I HN 0.633 nan 8.210 nan 0.000 0.426 79 N N 9.114 127.724 118.700 -0.151 0.000 2.706 79 N HA 0.426 5.166 4.740 -0.000 0.000 0.240 79 N C -2.300 173.152 175.510 -0.097 0.000 1.039 79 N CA -2.480 50.437 53.050 -0.223 0.000 0.888 79 N CB 1.427 39.814 38.487 -0.167 0.000 1.128 79 N HN 0.287 nan 8.380 nan 0.000 0.512 80 P HA 0.057 nan 4.420 nan 0.000 0.230 80 P C 0.576 177.882 177.300 0.011 0.000 1.158 80 P CA 0.771 63.879 63.100 0.014 0.000 0.769 80 P CB 0.138 31.861 31.700 0.037 0.000 0.807 81 A N 0.584 123.412 122.820 0.014 0.000 5.584 81 A HA -0.301 4.019 4.320 -0.000 0.000 0.303 81 A C 2.037 179.596 177.584 -0.042 0.000 1.923 81 A CA 1.900 53.955 52.037 0.031 0.000 0.717 81 A CB -2.168 16.816 19.000 -0.028 0.000 1.281 81 A HN 0.311 nan 8.150 nan 0.000 0.379 82 A N -2.958 119.801 122.820 -0.101 0.000 1.978 82 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 82 A C 1.747 179.292 177.584 -0.065 0.000 1.170 82 A CA 2.613 54.620 52.037 -0.050 0.000 0.636 82 A CB -0.757 18.174 19.000 -0.116 0.000 0.810 82 A HN 1.205 nan 8.150 nan 0.000 0.448 83 Y N 0.790 121.082 120.300 -0.013 0.000 2.574 83 Y HA -0.058 4.491 4.550 -0.002 0.000 0.294 83 Y C 2.711 178.590 175.900 -0.035 0.000 1.142 83 Y CA 0.330 58.425 58.100 -0.009 0.000 1.314 83 Y CB -0.898 37.553 38.460 -0.016 0.000 0.991 83 Y HN 0.281 nan 8.280 nan 0.000 0.555 84 S N -0.726 114.942 115.700 -0.054 0.000 2.370 84 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 84 S C 1.494 176.023 174.600 -0.117 0.000 1.033 84 S CA 1.660 59.772 58.200 -0.147 0.000 1.011 84 S CB -0.345 62.657 63.200 -0.330 0.000 0.852 84 S HN 0.609 nan 8.310 nan 0.000 0.457 85 H N 0.406 119.610 119.070 0.223 0.000 2.544 85 H HA 0.149 4.705 4.556 0.000 0.000 0.269 85 H C 2.252 177.817 175.328 0.395 0.000 0.970 85 H CA 1.600 57.793 56.048 0.242 0.000 1.219 85 H CB -0.344 29.560 29.762 0.238 0.000 1.421 85 H HN 0.626 nan 8.280 nan 0.000 0.555 86 T N -3.390 111.436 114.554 0.453 0.000 2.955 86 T HA 0.120 4.470 4.350 -0.000 0.000 0.251 86 T C 1.001 175.822 174.700 0.201 0.000 1.002 86 T CA -0.176 62.152 62.100 0.381 0.000 0.970 86 T CB 0.038 69.077 68.868 0.285 0.000 1.091 86 T HN 0.028 nan 8.240 nan 0.000 0.495 87 S N 1.490 117.283 115.700 0.155 0.000 2.464 87 S HA 0.445 4.915 4.470 -0.000 0.000 0.313 87 S C 1.129 175.585 174.600 -0.239 0.000 1.078 87 S CA -0.607 57.547 58.200 -0.077 0.000 1.096 87 S CB 0.358 63.507 63.200 -0.085 0.000 1.032 87 S HN 0.258 nan 8.310 nan 0.000 0.498 88 V N 5.215 124.848 119.914 -0.467 0.000 2.515 88 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 88 V C 2.623 178.588 176.094 -0.215 0.000 1.058 88 V CA 2.032 64.044 62.300 -0.480 0.000 1.064 88 V CB -1.038 30.492 31.823 -0.487 0.000 0.675 88 V HN 0.882 nan 8.190 nan 0.000 0.461 89 A N 0.046 122.757 122.820 -0.183 0.000 1.902 89 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 89 A C 2.171 179.693 177.584 -0.103 0.000 1.181 89 A CA 1.784 53.742 52.037 -0.131 0.000 0.623 89 A CB -0.473 18.438 19.000 -0.148 0.000 0.818 89 A HN 0.500 nan 8.150 nan 0.000 0.443 90 I N -0.716 119.787 120.570 -0.112 0.000 2.353 90 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 90 I C 2.375 178.481 176.117 -0.019 0.000 1.119 90 I CA 0.908 62.167 61.300 -0.068 0.000 1.417 90 I CB -0.178 37.788 38.000 -0.057 0.000 1.078 90 I HN 0.436 nan 8.210 nan 0.000 0.421 91 L N 0.841 122.057 121.223 -0.011 0.000 2.012 91 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 91 L C 1.853 178.736 176.870 0.022 0.000 1.073 91 L CA 2.106 56.962 54.840 0.027 0.000 0.748 91 L CB -0.803 41.288 42.059 0.053 0.000 0.891 91 L HN 0.152 nan 8.230 nan 0.000 0.431 92 D N -0.055 120.344 120.400 -0.001 0.000 2.144 92 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 92 D C 2.234 178.561 176.300 0.045 0.000 0.978 92 D CA 1.437 55.445 54.000 0.014 0.000 0.833 92 D CB -0.234 40.563 40.800 -0.004 0.000 0.961 92 D HN 0.528 nan 8.370 nan 0.000 0.470 93 A N 0.605 123.458 122.820 0.055 0.000 1.902 93 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 93 A C 2.317 179.962 177.584 0.101 0.000 1.181 93 A CA 0.965 53.076 52.037 0.123 0.000 0.623 93 A CB -0.790 18.232 19.000 0.038 0.000 0.818 93 A HN 0.228 nan 8.150 nan 0.000 0.443 94 L N -0.308 120.950 121.223 0.058 0.000 2.141 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 94 L C 1.837 178.735 176.870 0.047 0.000 1.094 94 L CA 0.946 55.816 54.840 0.050 0.000 0.763 94 L CB -0.565 41.517 42.059 0.038 0.000 0.908 94 L HN 0.324 nan 8.230 nan 0.000 0.437 95 N N -0.531 118.196 118.700 0.044 0.000 2.494 95 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 95 N C 1.793 177.321 175.510 0.031 0.000 1.076 95 N CA 1.451 54.523 53.050 0.036 0.000 0.908 95 N CB -0.226 38.281 38.487 0.034 0.000 0.967 95 N HN 0.412 nan 8.380 nan 0.000 0.449 96 T N -3.624 110.951 114.554 0.036 0.000 3.160 96 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 96 T C 0.870 175.578 174.700 0.013 0.000 1.147 96 T CA -0.165 61.943 62.100 0.014 0.000 1.064 96 T CB -0.536 68.325 68.868 -0.012 0.000 0.949 96 T HN 0.105 nan 8.240 nan 0.000 0.526 97 C N 1.830 121.147 119.300 0.027 0.000 2.801 97 C HA 0.395 4.855 4.460 -0.000 0.000 0.296 97 C C 1.082 176.088 174.990 0.026 0.000 1.054 97 C CA -0.921 58.112 59.018 0.025 0.000 1.442 97 C CB 0.048 27.809 27.740 0.035 0.000 1.860 97 C HN 0.363 nan 8.230 nan 0.000 0.459 98 D N 2.183 122.595 120.400 0.020 0.000 2.178 98 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 98 D C 2.014 178.326 176.300 0.020 0.000 0.980 98 D CA 1.835 55.846 54.000 0.020 0.000 0.842 98 D CB 0.204 41.013 40.800 0.016 0.000 0.948 98 D HN 0.857 nan 8.370 nan 0.000 0.472 99 G N 0.118 108.929 108.800 0.019 0.000 2.623 99 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 99 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 99 G C 0.702 175.615 174.900 0.022 0.000 1.138 99 G CA -0.270 44.842 45.100 0.019 0.000 0.794 99 G HN 0.158 nan 8.290 nan 0.000 0.535 100 L N 2.516 123.755 121.223 0.027 0.000 2.477 100 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 100 L C -2.043 174.844 176.870 0.027 0.000 1.157 100 L CA -2.160 52.699 54.840 0.032 0.000 0.889 100 L CB 0.634 42.717 42.059 0.040 0.000 1.158 100 L HN -0.125 nan 8.230 nan 0.000 0.473 101 P HA 0.181 nan 4.420 nan 0.000 0.271 101 P C -1.280 176.032 177.300 0.020 0.000 1.216 101 P CA -0.069 63.042 63.100 0.019 0.000 0.771 101 P CB 0.946 32.655 31.700 0.015 0.000 0.864 102 V N 4.157 124.080 119.914 0.016 0.000 2.638 102 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 102 V C -0.231 175.865 176.094 0.004 0.000 1.052 102 V CA -0.635 61.672 62.300 0.011 0.000 0.885 102 V CB 2.484 34.315 31.823 0.014 0.000 0.999 102 V HN 0.212 nan 8.190 nan 0.000 0.424 103 V N 3.517 123.427 119.914 -0.006 0.000 2.577 103 V HA 0.468 4.588 4.120 -0.000 0.000 0.303 103 V C -0.274 175.790 176.094 -0.050 0.000 1.042 103 V CA -0.639 61.653 62.300 -0.015 0.000 0.872 103 V CB 1.964 33.784 31.823 -0.004 0.000 0.998 103 V HN 0.962 nan 8.190 nan 0.000 0.423 104 E N 3.451 123.618 120.200 -0.056 0.000 2.197 104 E HA 0.655 5.005 4.350 -0.000 0.000 0.281 104 E C -1.603 174.880 176.600 -0.194 0.000 0.995 104 E CA -0.375 55.953 56.400 -0.120 0.000 0.808 104 E CB 1.866 31.531 29.700 -0.058 0.000 1.093 104 E HN 0.484 nan 8.360 nan 0.000 0.394 105 V N 5.037 124.730 119.914 -0.367 0.000 2.656 105 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 105 V C -0.817 174.883 176.094 -0.657 0.000 1.051 105 V CA -0.826 61.219 62.300 -0.425 0.000 0.893 105 V CB 1.880 33.366 31.823 -0.562 0.000 0.999 105 V HN 0.708 nan 8.190 nan 0.000 0.426 106 H N 4.794 123.801 119.070 -0.105 0.000 2.589 106 H HA 0.480 5.036 4.556 0.001 0.000 0.335 106 H C 0.782 176.092 175.328 -0.030 0.000 1.019 106 H CA -0.445 55.577 56.048 -0.045 0.000 1.213 106 H CB 2.247 31.992 29.762 -0.028 0.000 1.472 106 H HN 0.523 nan 8.280 nan 0.000 0.508 107 I N 1.406 122.047 120.570 0.119 0.000 2.142 107 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 107 I C 1.405 177.498 176.117 -0.041 0.000 1.078 107 I CA 1.067 62.419 61.300 0.088 0.000 1.343 107 I CB 0.029 38.170 38.000 0.235 0.000 1.046 107 I HN 0.400 nan 8.210 nan 0.000 0.405 108 S N 1.017 116.634 115.700 -0.138 0.000 2.652 108 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 108 S C 0.155 174.710 174.600 -0.076 0.000 1.243 108 S CA -0.719 57.355 58.200 -0.210 0.000 0.999 108 S CB 1.171 64.138 63.200 -0.388 0.000 0.973 108 S HN 0.222 nan 8.310 nan 0.000 0.544 109 N N 1.577 120.229 118.700 -0.080 0.000 2.508 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.253 109 N C 1.166 176.603 175.510 -0.122 0.000 1.145 109 N CA -0.711 52.312 53.050 -0.044 0.000 0.973 109 N CB -0.404 38.078 38.487 -0.008 0.000 1.305 109 N HN 0.772 nan 8.380 nan 0.000 0.506 110 I N 0.207 120.637 120.570 -0.233 0.000 2.530 110 I HA -0.181 3.989 4.170 -0.000 0.000 0.257 110 I C 0.813 176.688 176.117 -0.403 0.000 1.179 110 I CA 1.154 62.250 61.300 -0.339 0.000 1.440 110 I CB -0.287 37.429 38.000 -0.473 0.000 1.087 110 I HN 0.356 nan 8.210 nan 0.000 0.440 111 H N 1.356 120.292 119.070 -0.224 0.000 2.555 111 H HA 0.072 4.628 4.556 -0.000 0.000 0.269 111 H C 1.329 176.445 175.328 -0.354 0.000 0.988 111 H CA 0.764 56.544 56.048 -0.447 0.000 1.178 111 H CB 0.039 29.605 29.762 -0.327 0.000 1.373 111 H HN 0.660 nan 8.280 nan 0.000 0.588 112 Q N 0.257 120.001 119.800 -0.093 0.000 2.356 112 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 112 Q C 0.797 176.787 176.000 -0.017 0.000 0.901 112 Q CA -0.011 55.763 55.803 -0.048 0.000 0.938 112 Q CB 0.947 29.660 28.738 -0.041 0.000 1.081 112 Q HN 0.360 nan 8.270 nan 0.000 0.517 113 R N 0.411 120.902 120.500 -0.014 0.000 2.751 113 R HA 0.271 4.610 4.340 -0.000 0.000 0.217 113 R C -0.210 176.037 176.300 -0.087 0.000 1.436 113 R CA -0.816 55.246 56.100 -0.064 0.000 1.006 113 R CB 0.319 30.536 30.300 -0.137 0.000 2.065 113 R HN -0.042 nan 8.270 nan 0.000 0.525 114 E N 1.409 121.410 120.200 -0.332 0.000 2.418 114 E HA -0.017 4.332 4.350 -0.000 0.000 0.261 114 E C -1.864 174.258 176.600 -0.796 0.000 1.070 114 E CA -0.830 55.265 56.400 -0.509 0.000 0.931 114 E CB 0.170 29.398 29.700 -0.787 0.000 0.954 114 E HN 0.254 nan 8.360 nan 0.000 0.439 115 P HA -0.164 nan 4.420 nan 0.000 0.218 115 P C 0.680 177.561 177.300 -0.700 0.000 1.148 115 P CA 1.028 63.492 63.100 -1.060 0.000 0.822 115 P CB -0.009 31.416 31.700 -0.457 0.000 0.784 116 F N -0.973 118.762 119.950 -0.359 0.000 2.451 116 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 116 F C 1.636 177.200 175.800 -0.393 0.000 1.101 116 F CA 0.585 58.427 58.000 -0.263 0.000 1.436 116 F CB -1.205 37.692 39.000 -0.171 0.000 1.074 116 F HN -0.231 nan 8.300 nan 0.000 0.553 117 R N -0.312 119.645 120.500 -0.905 0.000 2.297 117 R HA 0.079 4.419 4.340 -0.000 0.000 0.197 117 R C 1.448 177.515 176.300 -0.387 0.000 0.943 117 R CA 0.534 56.049 56.100 -0.975 0.000 1.038 117 R CB -0.616 29.226 30.300 -0.764 0.000 0.957 117 R HN 0.548 nan 8.270 nan 0.000 0.484 118 H N -1.123 117.750 119.070 -0.327 0.000 2.462 118 H HA -0.021 4.535 4.556 -0.001 0.000 0.292 118 H C 0.600 175.899 175.328 -0.049 0.000 1.049 118 H CA 0.264 56.201 56.048 -0.186 0.000 1.334 118 H CB 0.252 29.986 29.762 -0.046 0.000 1.404 118 H HN 0.132 nan 8.280 nan 0.000 0.544 119 H N 0.771 119.876 119.070 0.058 0.000 2.467 119 H HA 0.243 4.799 4.556 0.000 0.000 0.326 119 H C -0.886 174.513 175.328 0.118 0.000 1.094 119 H CA -0.244 55.829 56.048 0.041 0.000 1.253 119 H CB 1.624 31.356 29.762 -0.050 0.000 1.439 119 H HN 0.034 nan 8.280 nan 0.000 0.479 120 S N 4.600 119.904 115.700 -0.660 0.000 2.530 120 S HA 0.169 4.638 4.470 -0.000 0.000 0.322 120 S C 0.181 174.352 174.600 -0.715 0.000 1.085 120 S CA -0.652 57.257 58.200 -0.486 0.000 1.096 120 S CB 0.352 63.462 63.200 -0.151 0.000 0.988 120 S HN 0.596 nan 8.310 nan 0.000 0.466 121 Y N 3.389 123.496 120.300 -0.322 0.000 2.274 121 Y HA -0.086 4.463 4.550 -0.001 0.000 0.290 121 Y C 2.345 178.226 175.900 -0.033 0.000 1.145 121 Y CA 1.165 59.227 58.100 -0.063 0.000 1.203 121 Y CB -0.323 38.182 38.460 0.075 0.000 0.984 121 Y HN 0.597 nan 8.280 nan 0.000 0.533 122 V N -1.183 118.800 119.914 0.114 0.000 2.594 122 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 122 V C 2.053 178.179 176.094 0.053 0.000 1.069 122 V CA 1.969 64.317 62.300 0.079 0.000 1.082 122 V CB -0.736 31.122 31.823 0.057 0.000 0.680 122 V HN 0.349 nan 8.190 nan 0.000 0.469 123 S N 0.340 116.055 115.700 0.025 0.000 2.447 123 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 123 S C 1.956 176.581 174.600 0.043 0.000 1.006 123 S CA 1.034 59.252 58.200 0.032 0.000 0.957 123 S CB -0.259 62.954 63.200 0.020 0.000 0.773 123 S HN 0.764 nan 8.310 nan 0.000 0.507 124 Q N 1.056 120.892 119.800 0.060 0.000 2.291 124 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 124 Q C 1.894 177.932 176.000 0.064 0.000 0.970 124 Q CA 1.070 56.918 55.803 0.075 0.000 0.876 124 Q CB -0.276 28.528 28.738 0.109 0.000 0.935 124 Q HN 0.406 nan 8.270 nan 0.000 0.455 125 R N 1.146 121.682 120.500 0.060 0.000 2.221 125 R HA 0.297 4.637 4.340 -0.000 0.000 0.195 125 R C 0.240 176.562 176.300 0.036 0.000 0.956 125 R CA 0.765 56.893 56.100 0.048 0.000 1.064 125 R CB -0.246 30.084 30.300 0.050 0.000 1.049 125 R HN 0.134 nan 8.270 nan 0.000 0.534 126 A N 1.485 124.326 122.820 0.033 0.000 2.531 126 A HA 0.034 4.354 4.320 -0.000 0.000 0.236 126 A C 0.268 177.865 177.584 0.021 0.000 1.062 126 A CA 0.316 52.366 52.037 0.023 0.000 0.760 126 A CB 0.098 19.108 19.000 0.017 0.000 0.995 126 A HN 0.478 nan 8.150 nan 0.000 0.501 127 D N 1.588 121.997 120.400 0.016 0.000 2.097 127 D HA -0.002 4.638 4.640 -0.000 0.000 0.195 127 D C 0.992 177.299 176.300 0.012 0.000 0.989 127 D CA 2.084 56.092 54.000 0.013 0.000 0.827 127 D CB 0.056 40.862 40.800 0.010 0.000 0.966 127 D HN 0.708 nan 8.370 nan 0.000 0.456 128 G N -0.651 108.156 108.800 0.011 0.000 2.659 128 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 128 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 128 G C -1.467 173.444 174.900 0.018 0.000 1.369 128 G CA -0.395 44.712 45.100 0.012 0.000 0.937 128 G HN -0.038 nan 8.290 nan 0.000 0.485 129 V N 0.999 120.932 119.914 0.031 0.000 2.525 129 V HA 0.496 4.615 4.120 -0.000 0.000 0.299 129 V C -0.503 175.633 176.094 0.070 0.000 1.034 129 V CA -0.723 61.608 62.300 0.053 0.000 0.863 129 V CB 1.632 33.507 31.823 0.086 0.000 0.999 129 V HN 0.599 nan 8.190 nan 0.000 0.423 130 V N 4.119 124.075 119.914 0.070 0.000 2.357 130 V HA 0.873 4.992 4.120 -0.000 0.000 0.284 130 V C 0.273 176.436 176.094 0.115 0.000 1.018 130 V CA -0.255 62.105 62.300 0.099 0.000 0.841 130 V CB 1.532 33.428 31.823 0.122 0.000 0.991 130 V HN 1.016 nan 8.190 nan 0.000 0.437 131 A N 3.308 126.215 122.820 0.144 0.000 2.414 131 A HA 0.798 5.117 4.320 -0.000 0.000 0.306 131 A C 0.794 178.444 177.584 0.110 0.000 1.054 131 A CA -0.036 52.096 52.037 0.157 0.000 0.724 131 A CB 1.578 20.685 19.000 0.178 0.000 1.267 131 A HN 1.966 nan 8.150 nan 0.000 0.418 132 G N -0.169 108.675 108.800 0.074 0.000 2.160 132 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 132 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 132 G C 0.578 175.506 174.900 0.047 0.000 1.008 132 G CA 0.464 45.584 45.100 0.034 0.000 0.724 132 G HN 1.239 nan 8.290 nan 0.000 0.514 133 C N 0.762 120.100 119.300 0.063 0.000 2.778 133 C HA 0.633 5.093 4.460 -0.000 0.000 0.294 133 C C 1.999 176.991 174.990 0.002 0.000 1.331 133 C CA 0.293 59.353 59.018 0.071 0.000 1.741 133 C CB -1.248 26.595 27.740 0.172 0.000 2.106 133 C HN 1.964 nan 8.230 nan 0.000 0.603 134 G N 1.465 110.272 108.800 0.011 0.000 2.601 134 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 134 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 134 G C 0.801 175.741 174.900 0.066 0.000 1.294 134 G CA 0.528 45.642 45.100 0.023 0.000 0.912 134 G HN 0.984 nan 8.290 nan 0.000 0.574 135 V N -1.967 118.008 119.914 0.102 0.000 2.759 135 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 135 V C 2.512 178.669 176.094 0.105 0.000 1.080 135 V CA 2.949 65.365 62.300 0.192 0.000 1.101 135 V CB -0.698 31.182 31.823 0.094 0.000 0.698 135 V HN 0.881 nan 8.190 nan 0.000 0.477 136 Q N 1.332 121.087 119.800 -0.076 0.000 2.297 136 Q HA -0.120 4.219 4.340 -0.000 0.000 0.208 136 Q C 2.127 177.789 176.000 -0.564 0.000 0.981 136 Q CA 1.815 57.428 55.803 -0.316 0.000 0.876 136 Q CB -0.593 27.918 28.738 -0.378 0.000 0.921 136 Q HN 0.751 nan 8.270 nan 0.000 0.446 137 G N -0.708 107.909 108.800 -0.305 0.000 2.448 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 137 G C 0.718 175.557 174.900 -0.101 0.000 1.127 137 G CA 0.560 45.538 45.100 -0.203 0.000 0.766 137 G HN 0.399 nan 8.290 nan 0.000 0.552 138 Y N 0.405 120.655 120.300 -0.085 0.000 2.242 138 Y HA -0.077 4.474 4.550 0.003 0.000 0.291 138 Y C 2.976 178.874 175.900 -0.004 0.000 1.137 138 Y CA 0.845 58.941 58.100 -0.006 0.000 1.181 138 Y CB -0.318 38.166 38.460 0.040 0.000 0.989 138 Y HN 0.055 nan 8.280 nan 0.000 0.527 139 V N -0.690 119.270 119.914 0.077 0.000 2.343 139 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 139 V C 2.042 178.233 176.094 0.162 0.000 1.051 139 V CA 1.553 63.890 62.300 0.061 0.000 1.036 139 V CB -0.795 31.007 31.823 -0.036 0.000 0.654 139 V HN 0.254 nan 8.190 nan 0.000 0.451 140 F N 1.587 121.580 119.950 0.072 0.000 2.095 140 F HA -0.086 4.441 4.527 0.001 0.000 0.298 140 F C 2.460 178.270 175.800 0.017 0.000 1.104 140 F CA 1.224 59.246 58.000 0.036 0.000 1.232 140 F CB -1.751 37.262 39.000 0.022 0.000 0.987 140 F HN 0.214 nan 8.300 nan 0.000 0.475 141 G N -0.024 108.893 108.800 0.196 0.000 2.421 141 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 141 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 141 G C 1.927 176.877 174.900 0.084 0.000 1.171 141 G CA 1.217 46.374 45.100 0.096 0.000 0.775 141 G HN 0.265 nan 8.290 nan 0.000 0.543 142 V N 0.823 120.802 119.914 0.108 0.000 2.332 142 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 142 V C 2.801 178.898 176.094 0.005 0.000 1.055 142 V CA 2.029 64.375 62.300 0.077 0.000 1.038 142 V CB -0.341 31.551 31.823 0.114 0.000 0.651 142 V HN 0.355 nan 8.190 nan 0.000 0.450 143 E N 0.043 120.263 120.200 0.034 0.000 2.110 143 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 143 E C 2.366 178.917 176.600 -0.081 0.000 0.988 143 E CA 1.215 57.577 56.400 -0.064 0.000 0.804 143 E CB -0.219 29.533 29.700 0.087 0.000 0.745 143 E HN 0.447 nan 8.360 nan 0.000 0.458 144 R N 1.083 121.578 120.500 -0.008 0.000 2.090 144 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 144 R C 2.164 178.446 176.300 -0.030 0.000 1.110 144 R CA 0.804 56.894 56.100 -0.018 0.000 0.973 144 R CB -0.382 29.923 30.300 0.008 0.000 0.869 144 R HN 0.057 nan 8.270 nan 0.000 0.440 145 I N 0.875 121.431 120.570 -0.024 0.000 2.226 145 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 145 I C 2.232 178.318 176.117 -0.052 0.000 1.100 145 I CA 1.590 62.878 61.300 -0.020 0.000 1.374 145 I CB -1.547 36.455 38.000 0.003 0.000 1.057 145 I HN 0.307 nan 8.210 nan 0.000 0.413 146 A N 0.877 123.625 122.820 -0.121 0.000 1.933 146 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 146 A C 2.560 180.069 177.584 -0.125 0.000 1.175 146 A CA 2.028 53.954 52.037 -0.185 0.000 0.628 146 A CB -0.713 17.960 19.000 -0.545 0.000 0.814 146 A HN 0.424 nan 8.150 nan 0.000 0.444 147 A N -0.483 122.270 122.820 -0.112 0.000 1.898 147 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 147 A C 2.160 179.728 177.584 -0.027 0.000 1.181 147 A CA 1.357 53.362 52.037 -0.053 0.000 0.620 147 A CB -0.497 18.476 19.000 -0.044 0.000 0.819 147 A HN 0.457 nan 8.150 nan 0.000 0.442 148 L N -0.900 120.308 121.223 -0.024 0.000 2.072 148 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 148 L C 3.076 179.943 176.870 -0.004 0.000 1.079 148 L CA 0.927 55.761 54.840 -0.010 0.000 0.752 148 L CB -0.483 41.573 42.059 -0.005 0.000 0.906 148 L HN 0.428 nan 8.230 nan 0.000 0.436 149 A N 0.289 123.105 122.820 -0.006 0.000 1.898 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 149 A C 2.184 179.771 177.584 0.006 0.000 1.181 149 A CA 1.521 53.560 52.037 0.003 0.000 0.620 149 A CB -1.150 17.853 19.000 0.005 0.000 0.819 149 A HN 0.427 nan 8.150 nan 0.000 0.442 150 G N -1.414 107.388 108.800 0.003 0.000 2.990 150 G HA2 0.416 4.376 3.960 -0.000 0.000 0.206 150 G HA3 0.416 4.376 3.960 -0.000 0.000 0.206 150 G C 0.305 175.211 174.900 0.010 0.000 1.169 150 G CA 1.051 46.158 45.100 0.011 0.000 0.819 150 G HN 1.063 nan 8.290 nan 0.000 0.517 151 A N 0.000 122.824 122.820 0.007 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 52.041 52.037 0.007 0.000 0.836 151 A CB 0.000 19.003 19.000 0.005 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486