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 6pax_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHSGVNQLGG VFVNGRPLPD STRQRIVELA HSGARPCDIS RILQVSNGCV DATA SEQUENCE SKILGRYYAT GSIRPRAIGG SKPRVATPEV VSKIAQYKQE CPSIFAWEIR DATA SEQUENCE DRLLSEGVCT NDNIPSVSSI NRVLRNLASE KQQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.684 174.600 0.140 0.000 1.055 1 S CA 0.000 58.253 58.200 0.089 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 H N -1.299 117.730 119.070 -0.068 0.000 3.064 2 H HA 0.215 nan 4.556 nan 0.000 0.352 2 H C -1.828 173.413 175.328 -0.145 0.000 1.260 2 H CA -0.385 55.610 56.048 -0.089 0.000 1.160 2 H CB 1.011 30.723 29.762 -0.083 0.000 1.879 2 H HN -0.066 8.202 8.280 -0.020 0.000 0.544 3 S N 0.663 116.239 115.700 -0.206 0.000 2.592 3 S HA 0.346 nan 4.470 nan 0.000 0.271 3 S C -0.754 173.592 174.600 -0.424 0.000 1.326 3 S CA 0.004 58.013 58.200 -0.318 0.000 1.024 3 S CB 0.575 63.685 63.200 -0.150 0.000 0.921 3 S HN 0.186 8.470 8.310 -0.044 0.000 0.527 4 G N -0.016 108.432 108.800 -0.586 0.000 2.727 4 G HA2 0.265 nan 3.960 nan 0.000 0.289 4 G HA3 0.265 nan 3.960 nan 0.000 0.289 4 G C -3.016 171.686 174.900 -0.330 0.000 1.418 4 G CA -0.184 44.586 45.100 -0.550 0.000 0.818 4 G HN -0.004 7.893 8.290 -0.656 0.000 0.486 5 V N -1.341 118.543 119.914 -0.050 0.000 2.555 5 V HA 0.579 nan 4.120 nan 0.000 0.302 5 V C -0.642 175.715 176.094 0.440 0.000 1.038 5 V CA -1.998 60.408 62.300 0.178 0.000 0.887 5 V CB 2.389 34.265 31.823 0.090 0.000 0.991 5 V HN 0.141 8.301 8.190 -0.049 0.000 0.434 6 N N 7.001 125.933 118.700 0.386 0.000 2.491 6 N HA 0.310 nan 4.740 nan 0.000 0.279 6 N C 0.713 176.264 175.510 0.069 0.000 1.236 6 N CA -1.716 51.429 53.050 0.159 0.000 0.982 6 N CB 0.930 39.315 38.487 -0.169 0.000 1.194 6 N HN 0.522 8.977 8.380 0.294 0.101 0.582 7 Q N -1.746 118.057 119.800 0.006 0.000 2.515 7 Q HA -0.200 nan 4.340 nan 0.000 0.215 7 Q C 0.219 176.222 176.000 0.005 0.000 0.983 7 Q CA 2.703 58.510 55.803 0.007 0.000 0.905 7 Q CB -0.433 28.296 28.738 -0.014 0.000 0.961 7 Q HN 0.524 8.770 8.270 -0.040 0.000 0.503 8 L N -3.452 117.772 121.223 0.003 0.000 2.693 8 L HA 0.147 nan 4.340 nan 0.000 0.235 8 L C 0.361 177.243 176.870 0.019 0.000 1.127 8 L CA -0.370 54.472 54.840 0.004 0.000 0.914 8 L CB 0.552 42.604 42.059 -0.011 0.000 1.193 8 L HN -0.263 8.159 8.230 0.001 -0.192 0.502 9 G N -2.439 106.385 108.800 0.039 0.000 2.157 9 G HA2 -0.326 nan 3.960 nan 0.000 0.248 9 G HA3 -0.326 nan 3.960 nan 0.000 0.248 9 G C -0.056 174.878 174.900 0.057 0.000 0.979 9 G CA -0.094 45.033 45.100 0.045 0.000 0.650 9 G HN 0.070 8.261 8.290 0.048 0.128 0.529 10 G N -0.402 108.440 108.800 0.070 0.000 2.415 10 G HA2 0.115 nan 3.960 nan 0.000 0.269 10 G HA3 0.115 nan 3.960 nan 0.000 0.269 10 G C -1.630 173.371 174.900 0.168 0.000 1.209 10 G CA -1.007 44.144 45.100 0.086 0.000 0.835 10 G HN -0.185 8.418 8.290 0.062 -0.276 0.534 11 V N -0.516 119.475 119.914 0.127 0.000 2.432 11 V HA 0.683 nan 4.120 nan 0.000 0.275 11 V C -1.231 174.974 176.094 0.185 0.000 1.043 11 V CA -2.936 59.431 62.300 0.112 0.000 0.925 11 V CB -0.063 31.771 31.823 0.018 0.000 0.985 11 V HN -0.054 8.186 8.190 0.083 0.000 0.466 12 F N 4.154 124.070 119.950 -0.056 0.000 2.599 12 F HA 0.459 nan 4.527 nan 0.000 0.311 12 F C -1.854 173.885 175.800 -0.101 0.000 1.076 12 F CA -1.799 56.163 58.000 -0.064 0.000 0.937 12 F CB 3.039 42.006 39.000 -0.055 0.000 1.282 12 F HN 0.341 8.504 8.300 -0.050 0.108 0.460 13 V N 1.627 121.510 119.914 -0.052 0.000 2.293 13 V HA 0.143 nan 4.120 nan 0.000 0.275 13 V C -0.679 175.384 176.094 -0.053 0.000 1.021 13 V CA -1.393 60.792 62.300 -0.191 0.000 0.815 13 V CB -0.385 31.377 31.823 -0.102 0.000 1.025 13 V HN 0.379 8.629 8.190 0.101 0.000 0.448 14 N N 9.442 128.067 118.700 -0.125 0.000 2.332 14 N HA -0.334 nan 4.740 nan 0.000 0.274 14 N C 1.219 176.759 175.510 0.051 0.000 1.351 14 N CA 1.660 54.756 53.050 0.076 0.000 0.875 14 N CB -0.260 38.252 38.487 0.042 0.000 1.140 14 N HN 0.472 8.592 8.380 -0.433 0.000 0.489 15 G N 3.087 111.933 108.800 0.077 0.000 2.176 15 G HA2 -0.274 nan 3.960 nan 0.000 0.232 15 G HA3 -0.274 nan 3.960 nan 0.000 0.232 15 G C -0.705 174.217 174.900 0.036 0.000 0.986 15 G CA -0.127 45.002 45.100 0.048 0.000 0.643 15 G HN 0.396 8.752 8.290 0.110 0.000 0.522 16 R N 0.265 120.788 120.500 0.038 0.000 2.873 16 R HA 0.582 nan 4.340 nan 0.000 0.264 16 R C -2.357 173.961 176.300 0.030 0.000 1.026 16 R CA -3.468 52.648 56.100 0.025 0.000 1.002 16 R CB 0.131 30.439 30.300 0.013 0.000 1.174 16 R HN -0.199 8.053 8.270 0.056 0.052 0.488 17 P HA 0.110 nan 4.420 nan 0.000 0.274 17 P C -0.687 176.624 177.300 0.017 0.000 1.237 17 P CA -0.502 62.607 63.100 0.015 0.000 0.793 17 P CB 0.393 32.097 31.700 0.007 0.000 0.977 18 L N 1.227 122.458 121.223 0.013 0.000 2.456 18 L HA 0.204 nan 4.340 nan 0.000 0.272 18 L C -0.408 176.463 176.870 0.001 0.000 1.189 18 L CA -1.773 53.075 54.840 0.012 0.000 0.846 18 L CB -0.917 41.143 42.059 0.001 0.000 1.111 18 L HN 0.264 8.498 8.230 0.007 0.000 0.475 19 P HA -0.035 nan 4.420 nan 0.000 0.267 19 P C 0.065 177.356 177.300 -0.015 0.000 1.200 19 P CA 0.093 63.189 63.100 -0.006 0.000 0.772 19 P CB 0.795 32.493 31.700 -0.005 0.000 0.855 20 D N 3.117 123.507 120.400 -0.017 0.000 2.182 20 D HA -0.254 nan 4.640 nan 0.000 0.201 20 D C 2.413 178.693 176.300 -0.033 0.000 0.986 20 D CA 3.694 57.679 54.000 -0.025 0.000 0.847 20 D CB -0.405 40.382 40.800 -0.021 0.000 0.942 20 D HN 0.436 8.799 8.370 -0.013 0.000 0.467 21 S N -1.907 113.778 115.700 -0.026 0.000 2.368 21 S HA -0.283 nan 4.470 nan 0.000 0.225 21 S C 2.102 176.681 174.600 -0.034 0.000 1.030 21 S CA 3.182 61.365 58.200 -0.028 0.000 0.999 21 S CB -0.284 62.905 63.200 -0.019 0.000 0.844 21 S HN 0.083 8.337 8.310 -0.020 0.045 0.459 22 T N 5.571 120.108 114.554 -0.029 0.000 2.821 22 T HA -0.154 nan 4.350 nan 0.000 0.267 22 T C 2.134 176.804 174.700 -0.050 0.000 1.046 22 T CA 4.061 66.142 62.100 -0.031 0.000 1.139 22 T CB -0.650 68.207 68.868 -0.019 0.000 0.871 22 T HN -0.479 7.665 8.240 -0.023 0.082 0.454 23 R N 1.278 121.744 120.500 -0.056 0.000 2.081 23 R HA -0.354 nan 4.340 nan 0.000 0.235 23 R C 2.456 178.680 176.300 -0.126 0.000 1.131 23 R CA 3.730 59.780 56.100 -0.083 0.000 0.960 23 R CB -0.453 29.806 30.300 -0.069 0.000 0.856 23 R HN -0.179 7.986 8.270 -0.044 0.079 0.436 24 Q N -1.122 118.613 119.800 -0.108 0.000 2.084 24 Q HA -0.241 nan 4.340 nan 0.000 0.202 24 Q C 2.715 178.642 176.000 -0.122 0.000 0.978 24 Q CA 2.781 58.506 55.803 -0.130 0.000 0.844 24 Q CB -0.471 28.213 28.738 -0.089 0.000 0.898 24 Q HN 0.208 8.430 8.270 -0.080 0.000 0.426 25 R N -0.125 120.326 120.500 -0.082 0.000 2.083 25 R HA -0.285 nan 4.340 nan 0.000 0.237 25 R C 2.565 178.823 176.300 -0.069 0.000 1.137 25 R CA 2.309 58.373 56.100 -0.060 0.000 0.951 25 R CB -0.719 29.558 30.300 -0.039 0.000 0.851 25 R HN -0.168 8.061 8.270 -0.069 0.000 0.434 26 I N -0.640 119.879 120.570 -0.085 0.000 2.118 26 I HA -0.488 nan 4.170 nan 0.000 0.241 26 I C 1.883 177.931 176.117 -0.116 0.000 1.070 26 I CA 4.491 65.739 61.300 -0.087 0.000 1.327 26 I CB -0.261 37.680 38.000 -0.098 0.000 1.034 26 I HN 0.096 8.255 8.210 -0.085 0.000 0.405 27 V N -0.580 119.205 119.914 -0.216 0.000 2.453 27 V HA -0.447 nan 4.120 nan 0.000 0.247 27 V C 1.485 177.500 176.094 -0.131 0.000 1.048 27 V CA 3.963 66.080 62.300 -0.305 0.000 1.049 27 V CB -0.635 30.728 31.823 -0.766 0.000 0.672 27 V HN -0.502 7.549 8.190 -0.233 0.000 0.457 28 E N 0.557 120.694 120.200 -0.105 0.000 2.051 28 E HA -0.398 nan 4.350 nan 0.000 0.192 28 E C 2.390 179.022 176.600 0.053 0.000 0.991 28 E CA 3.622 60.013 56.400 -0.015 0.000 0.799 28 E CB -0.136 29.546 29.700 -0.030 0.000 0.748 28 E HN 0.008 8.108 8.360 -0.140 0.176 0.449 29 L N -1.371 119.864 121.223 0.020 0.000 2.056 29 L HA -0.341 nan 4.340 nan 0.000 0.207 29 L C 2.153 179.058 176.870 0.057 0.000 1.078 29 L CA 2.885 57.744 54.840 0.031 0.000 0.749 29 L CB -0.262 41.803 42.059 0.010 0.000 0.901 29 L HN 0.428 8.546 8.230 -0.012 0.104 0.433 30 A N -1.227 121.636 122.820 0.070 0.000 1.883 30 A HA -0.397 nan 4.320 nan 0.000 0.217 30 A C 2.277 179.962 177.584 0.169 0.000 1.186 30 A CA 3.106 55.218 52.037 0.125 0.000 0.624 30 A CB -1.195 17.908 19.000 0.172 0.000 0.822 30 A HN -0.045 8.127 8.150 0.037 0.000 0.444 31 H N 0.334 119.454 119.070 0.083 0.000 2.387 31 H HA -0.247 nan 4.556 nan 0.000 0.299 31 H C 1.676 177.037 175.328 0.054 0.000 1.099 31 H CA 2.608 58.708 56.048 0.088 0.000 1.315 31 H CB 0.334 30.138 29.762 0.070 0.000 1.380 31 H HN 0.347 8.767 8.280 0.232 0.000 0.513 32 S N -2.943 112.767 115.700 0.016 0.000 2.603 32 S HA -0.045 nan 4.470 nan 0.000 0.220 32 S C 0.427 174.998 174.600 -0.047 0.000 0.967 32 S CA 0.373 58.538 58.200 -0.058 0.000 0.920 32 S CB 0.690 63.894 63.200 0.007 0.000 0.773 32 S HN -0.418 7.873 8.310 0.112 0.086 0.529 33 G N -0.543 108.243 108.800 -0.022 0.000 2.148 33 G HA2 -0.354 nan 3.960 nan 0.000 0.203 33 G HA3 -0.354 nan 3.960 nan 0.000 0.203 33 G C -1.187 173.718 174.900 0.009 0.000 0.993 33 G CA -0.331 44.762 45.100 -0.012 0.000 0.661 33 G HN -0.167 7.928 8.290 0.006 0.199 0.518 34 A N 0.273 123.107 122.820 0.023 0.000 2.363 34 A HA 0.123 nan 4.320 nan 0.000 0.270 34 A C -0.311 177.293 177.584 0.034 0.000 1.121 34 A CA -0.549 51.502 52.037 0.023 0.000 0.800 34 A CB 0.850 19.863 19.000 0.021 0.000 1.052 34 A HN -0.444 7.725 8.150 0.031 0.000 0.493 35 R N 2.950 123.466 120.500 0.026 0.000 2.679 35 R HA 0.148 nan 4.340 nan 0.000 0.269 35 R C -0.878 175.441 176.300 0.032 0.000 1.076 35 R CA -2.147 53.971 56.100 0.031 0.000 1.160 35 R CB -0.469 29.843 30.300 0.020 0.000 1.054 35 R HN -0.346 8.132 8.270 0.018 -0.197 0.507 36 P HA -0.244 nan 4.420 nan 0.000 0.216 36 P C 1.010 178.319 177.300 0.014 0.000 1.154 36 P CA 3.014 66.132 63.100 0.030 0.000 0.865 36 P CB -0.364 31.357 31.700 0.036 0.000 0.789 37 C N -6.735 112.571 119.300 0.011 0.000 2.425 37 C HA -0.148 nan 4.460 nan 0.000 0.277 37 C C 2.131 177.123 174.990 0.003 0.000 1.280 37 C CA 2.587 61.608 59.018 0.004 0.000 1.744 37 C CB -1.444 26.298 27.740 0.004 0.000 1.989 37 C HN 0.301 8.540 8.230 0.015 0.000 0.491 38 D N 2.680 123.083 120.400 0.006 0.000 2.097 38 D HA -0.217 nan 4.640 nan 0.000 0.195 38 D C 2.101 178.403 176.300 0.003 0.000 0.989 38 D CA 3.229 57.232 54.000 0.005 0.000 0.827 38 D CB -0.544 40.260 40.800 0.008 0.000 0.966 38 D HN -0.570 7.698 8.370 0.010 0.108 0.456 39 I N -0.425 120.148 120.570 0.005 0.000 2.208 39 I HA -0.556 nan 4.170 nan 0.000 0.245 39 I C 1.765 177.878 176.117 -0.007 0.000 1.097 39 I CA 4.148 65.448 61.300 -0.000 0.000 1.363 39 I CB -0.173 37.828 38.000 0.001 0.000 1.051 39 I HN -0.094 8.122 8.210 0.010 0.000 0.413 40 S N -0.549 115.146 115.700 -0.008 0.000 2.359 40 S HA -0.425 nan 4.470 nan 0.000 0.224 40 S C 2.142 176.735 174.600 -0.012 0.000 1.035 40 S CA 3.432 61.624 58.200 -0.014 0.000 1.018 40 S CB -0.275 62.916 63.200 -0.015 0.000 0.876 40 S HN 0.063 8.287 8.310 -0.004 0.084 0.448 41 R N 1.169 121.665 120.500 -0.007 0.000 2.070 41 R HA -0.261 nan 4.340 nan 0.000 0.233 41 R C 3.164 179.462 176.300 -0.003 0.000 1.137 41 R CA 3.059 59.157 56.100 -0.005 0.000 0.945 41 R CB -0.074 30.224 30.300 -0.002 0.000 0.845 41 R HN -0.412 7.779 8.270 -0.005 0.076 0.430 42 I N 0.436 121.004 120.570 -0.002 0.000 2.163 42 I HA -0.400 nan 4.170 nan 0.000 0.243 42 I C 1.553 177.669 176.117 -0.002 0.000 1.085 42 I CA 3.587 64.886 61.300 -0.001 0.000 1.347 42 I CB 0.293 38.292 38.000 -0.001 0.000 1.044 42 I HN 0.075 8.283 8.210 -0.002 0.000 0.408 43 L N -5.825 115.395 121.223 -0.005 0.000 2.592 43 L HA 0.078 nan 4.340 nan 0.000 0.227 43 L C -0.685 176.183 176.870 -0.003 0.000 1.127 43 L CA -0.562 54.275 54.840 -0.006 0.000 0.884 43 L CB -0.081 41.971 42.059 -0.012 0.000 1.065 43 L HN -0.433 7.793 8.230 -0.007 0.000 0.457 44 Q N -5.021 114.777 119.800 -0.004 0.000 2.453 44 Q HA -0.419 nan 4.340 nan 0.000 0.294 44 Q C -0.820 175.174 176.000 -0.011 0.000 1.295 44 Q CA 0.525 56.326 55.803 -0.003 0.000 0.853 44 Q CB -2.314 26.430 28.738 0.010 0.000 1.193 44 Q HN -0.609 7.468 8.270 -0.005 0.190 0.461 45 V N -2.206 117.694 119.914 -0.024 0.000 2.581 45 V HA 0.140 nan 4.120 nan 0.000 0.303 45 V C -0.703 175.356 176.094 -0.058 0.000 1.041 45 V CA -1.843 60.432 62.300 -0.041 0.000 0.907 45 V CB 1.873 33.675 31.823 -0.033 0.000 0.994 45 V HN -0.578 7.579 8.190 -0.020 0.020 0.442 46 S N 3.846 119.491 115.700 -0.092 0.000 2.560 46 S HA -0.094 nan 4.470 nan 0.000 0.284 46 S C 1.028 175.591 174.600 -0.061 0.000 1.327 46 S CA -0.052 58.093 58.200 -0.093 0.000 1.055 46 S CB 1.270 64.388 63.200 -0.136 0.000 0.868 46 S HN 0.159 8.399 8.310 -0.117 0.000 0.506 47 N N 6.830 125.502 118.700 -0.047 0.000 2.094 47 N HA -0.384 nan 4.740 nan 0.000 0.191 47 N C 2.135 177.628 175.510 -0.028 0.000 1.023 47 N CA 3.932 56.964 53.050 -0.030 0.000 0.857 47 N CB -0.404 38.070 38.487 -0.022 0.000 1.013 47 N HN 0.673 9.023 8.380 -0.050 0.000 0.426 48 G N -1.006 107.773 108.800 -0.036 0.000 2.422 48 G HA2 -0.281 nan 3.960 nan 0.000 0.218 48 G HA3 -0.281 nan 3.960 nan 0.000 0.218 48 G C 0.974 175.855 174.900 -0.032 0.000 1.146 48 G CA 1.594 46.676 45.100 -0.031 0.000 0.769 48 G HN 0.061 8.325 8.290 -0.044 0.000 0.547 49 C N 2.053 121.326 119.300 -0.045 0.000 2.466 49 C HA -0.105 nan 4.460 nan 0.000 0.278 49 C C 1.730 176.700 174.990 -0.034 0.000 1.288 49 C CA 2.711 61.703 59.018 -0.043 0.000 1.722 49 C CB -1.378 26.326 27.740 -0.059 0.000 2.017 49 C HN -0.622 7.454 8.230 -0.056 0.120 0.488 50 V N 1.026 120.921 119.914 -0.032 0.000 2.332 50 V HA -0.555 nan 4.120 nan 0.000 0.248 50 V C 1.697 177.782 176.094 -0.015 0.000 1.055 50 V CA 4.904 67.189 62.300 -0.026 0.000 1.038 50 V CB -0.898 30.915 31.823 -0.018 0.000 0.651 50 V HN 0.159 8.327 8.190 -0.036 0.000 0.450 51 S N -1.181 114.515 115.700 -0.005 0.000 2.359 51 S HA -0.433 nan 4.470 nan 0.000 0.224 51 S C 2.018 176.623 174.600 0.009 0.000 1.035 51 S CA 3.542 61.749 58.200 0.012 0.000 1.018 51 S CB -0.317 62.890 63.200 0.012 0.000 0.876 51 S HN 0.050 8.346 8.310 -0.011 0.008 0.448 52 K N 1.820 122.218 120.400 -0.003 0.000 2.026 52 K HA -0.259 nan 4.320 nan 0.000 0.208 52 K C 2.445 179.039 176.600 -0.010 0.000 1.048 52 K CA 3.030 59.315 56.287 -0.003 0.000 0.929 52 K CB -0.049 32.446 32.500 -0.009 0.000 0.713 52 K HN -0.628 7.617 8.250 -0.010 0.000 0.439 53 I N 0.008 120.563 120.570 -0.025 0.000 2.202 53 I HA -0.485 nan 4.170 nan 0.000 0.242 53 I C 2.054 178.132 176.117 -0.065 0.000 1.091 53 I CA 4.027 65.303 61.300 -0.040 0.000 1.368 53 I CB 0.016 37.984 38.000 -0.054 0.000 1.058 53 I HN -0.032 8.163 8.210 -0.026 0.000 0.410 54 L N -1.376 119.795 121.223 -0.087 0.000 2.012 54 L HA -0.431 nan 4.340 nan 0.000 0.210 54 L C 2.290 179.045 176.870 -0.193 0.000 1.073 54 L CA 3.303 58.030 54.840 -0.189 0.000 0.748 54 L CB -0.663 41.348 42.059 -0.080 0.000 0.891 54 L HN 0.268 8.463 8.230 -0.059 0.000 0.431 55 G N -2.158 106.636 108.800 -0.010 0.000 2.446 55 G HA2 -0.421 nan 3.960 nan 0.000 0.217 55 G HA3 -0.421 nan 3.960 nan 0.000 0.217 55 G C 0.879 175.803 174.900 0.040 0.000 1.168 55 G CA 1.881 47.024 45.100 0.071 0.000 0.771 55 G HN 0.162 8.453 8.290 0.001 0.000 0.551 56 R N 2.280 122.786 120.500 0.011 0.000 2.115 56 R HA -0.318 nan 4.340 nan 0.000 0.230 56 R C 1.492 177.797 176.300 0.009 0.000 1.111 56 R CA 2.833 58.941 56.100 0.013 0.000 0.976 56 R CB -0.044 30.264 30.300 0.013 0.000 0.870 56 R HN -0.077 8.194 8.270 0.001 0.000 0.445 57 Y N 1.172 121.374 120.300 -0.163 0.000 2.181 57 Y HA -0.425 nan 4.550 nan 0.000 0.288 57 Y C 2.091 177.919 175.900 -0.120 0.000 1.146 57 Y CA 3.493 61.472 58.100 -0.202 0.000 1.164 57 Y CB -0.099 38.142 38.460 -0.365 0.000 0.982 57 Y HN -0.050 8.161 8.280 0.015 0.077 0.515 58 Y N -2.698 117.541 120.300 -0.102 0.000 2.352 58 Y HA -0.448 nan 4.550 nan 0.000 0.292 58 Y C 1.459 177.264 175.900 -0.158 0.000 1.136 58 Y CA 1.580 59.567 58.100 -0.188 0.000 1.227 58 Y CB -0.022 38.415 38.460 -0.038 0.000 0.991 58 Y HN -0.023 8.117 8.280 -0.232 0.000 0.545 59 A N -2.328 120.513 122.820 0.035 0.000 1.943 59 A HA -0.039 nan 4.320 nan 0.000 0.213 59 A C 0.907 178.470 177.584 -0.035 0.000 1.181 59 A CA 2.270 54.312 52.037 0.007 0.000 0.653 59 A CB 0.243 19.256 19.000 0.021 0.000 0.833 59 A HN -0.268 7.771 8.150 0.032 0.131 0.451 60 T N -8.294 106.223 114.554 -0.061 0.000 3.004 60 T HA 0.219 nan 4.350 nan 0.000 0.266 60 T C 1.375 176.022 174.700 -0.089 0.000 0.986 60 T CA -0.784 61.282 62.100 -0.055 0.000 0.902 60 T CB 0.929 69.785 68.868 -0.020 0.000 1.118 60 T HN 0.108 8.207 8.240 -0.071 0.099 0.522 61 G N 2.223 110.894 108.800 -0.215 0.000 2.168 61 G HA2 -0.457 nan 3.960 nan 0.000 0.263 61 G HA3 -0.457 nan 3.960 nan 0.000 0.263 61 G C -1.165 173.758 174.900 0.038 0.000 0.977 61 G CA 0.356 45.289 45.100 -0.278 0.000 0.659 61 G HN 0.363 8.391 8.290 -0.264 0.104 0.533 62 S N -0.173 115.581 115.700 0.090 0.000 2.475 62 S HA 0.254 nan 4.470 nan 0.000 0.298 62 S C 0.184 174.886 174.600 0.169 0.000 1.119 62 S CA -1.850 56.425 58.200 0.126 0.000 1.085 62 S CB 1.558 64.789 63.200 0.052 0.000 1.028 62 S HN -0.747 7.518 8.310 0.026 0.061 0.489 63 I N -1.256 119.375 120.570 0.102 0.000 3.968 63 I HA 0.262 nan 4.170 nan 0.000 0.328 63 I C -0.325 175.792 176.117 -0.000 0.000 1.290 63 I CA -0.766 60.544 61.300 0.015 0.000 1.163 63 I CB 1.128 39.084 38.000 -0.075 0.000 1.024 63 I HN 0.174 8.434 8.210 0.085 0.000 0.413 64 R N 2.581 123.089 120.500 0.014 0.000 2.543 64 R HA 0.254 nan 4.340 nan 0.000 0.277 64 R C -1.701 174.603 176.300 0.005 0.000 1.074 64 R CA -3.401 52.702 56.100 0.005 0.000 1.076 64 R CB -1.729 28.576 30.300 0.008 0.000 0.993 64 R HN -0.622 7.603 8.270 0.030 0.063 0.459 65 P HA 0.152 nan 4.420 nan 0.000 0.274 65 P C -0.804 176.499 177.300 0.005 0.000 1.237 65 P CA -0.478 62.624 63.100 0.002 0.000 0.793 65 P CB 0.819 32.519 31.700 0.001 0.000 0.977 66 R N -0.084 120.419 120.500 0.005 0.000 2.577 66 R HA 0.034 nan 4.340 nan 0.000 0.269 66 R C -0.394 175.909 176.300 0.005 0.000 1.084 66 R CA -0.609 55.494 56.100 0.005 0.000 1.163 66 R CB 0.921 31.224 30.300 0.005 0.000 1.100 66 R HN 0.116 8.389 8.270 0.004 0.000 0.547 67 A N 1.771 124.594 122.820 0.005 0.000 2.491 67 A HA 0.009 nan 4.320 nan 0.000 0.261 67 A C -0.080 177.507 177.584 0.006 0.000 1.101 67 A CA 0.174 52.214 52.037 0.005 0.000 0.772 67 A CB 0.130 19.133 19.000 0.005 0.000 1.043 67 A HN 0.217 8.370 8.150 0.005 0.000 0.501 68 I N 1.438 122.013 120.570 0.007 0.000 2.499 68 I HA 0.001 nan 4.170 nan 0.000 0.296 68 I C 0.952 177.074 176.117 0.008 0.000 0.992 68 I CA -0.057 61.248 61.300 0.008 0.000 1.297 68 I CB 0.887 38.893 38.000 0.010 0.000 1.410 68 I HN 0.162 8.376 8.210 0.007 0.000 0.507 69 G N 3.540 112.345 108.800 0.008 0.000 2.574 69 G HA2 -0.288 nan 3.960 nan 0.000 0.286 69 G HA3 -0.288 nan 3.960 nan 0.000 0.286 69 G C -0.161 174.743 174.900 0.007 0.000 1.212 69 G CA -0.474 44.631 45.100 0.008 0.000 0.979 69 G HN 0.160 8.455 8.290 0.009 0.000 0.557 70 G N -0.142 108.662 108.800 0.007 0.000 2.601 70 G HA2 -0.300 nan 3.960 nan 0.000 0.261 70 G HA3 -0.300 nan 3.960 nan 0.000 0.261 70 G C -1.037 173.867 174.900 0.006 0.000 1.289 70 G CA -0.216 44.888 45.100 0.006 0.000 0.920 70 G HN 0.247 8.541 8.290 0.007 0.000 0.571 71 S N -2.002 113.701 115.700 0.006 0.000 2.611 71 S HA 0.536 nan 4.470 nan 0.000 0.268 71 S C -1.613 172.989 174.600 0.005 0.000 1.156 71 S CA -1.106 57.098 58.200 0.005 0.000 0.817 71 S CB 2.614 65.817 63.200 0.006 0.000 1.122 71 S HN 0.259 8.573 8.310 0.005 0.000 0.466 72 K N 0.902 121.305 120.400 0.004 0.000 2.095 72 K HA 0.452 nan 4.320 nan 0.000 0.252 72 K C -2.207 174.395 176.600 0.003 0.000 0.977 72 K CA -2.081 54.208 56.287 0.003 0.000 0.900 72 K CB -0.157 32.344 32.500 0.003 0.000 1.060 72 K HN 0.085 8.338 8.250 0.005 0.000 0.449 73 P HA -0.037 nan 4.420 nan 0.000 0.261 73 P C -0.882 176.420 177.300 0.003 0.000 1.183 73 P CA 0.933 64.034 63.100 0.002 0.000 0.761 73 P CB 0.199 31.899 31.700 -0.001 0.000 0.785 74 R N 3.371 123.874 120.500 0.005 0.000 2.121 74 R HA 0.067 nan 4.340 nan 0.000 0.206 74 R C 0.956 177.261 176.300 0.008 0.000 1.094 74 R CA 1.391 57.495 56.100 0.007 0.000 1.055 74 R CB 0.112 30.417 30.300 0.008 0.000 0.964 74 R HN 0.392 8.665 8.270 0.006 0.000 0.473 75 V N -7.663 112.256 119.914 0.009 0.000 2.788 75 V HA 0.142 nan 4.120 nan 0.000 0.241 75 V C 0.192 176.291 176.094 0.007 0.000 1.083 75 V CA 0.554 62.861 62.300 0.011 0.000 1.103 75 V CB 0.162 31.995 31.823 0.017 0.000 0.800 75 V HN -0.350 7.845 8.190 0.009 0.000 0.476 76 A N 1.650 124.473 122.820 0.005 0.000 3.074 76 A HA 0.083 nan 4.320 nan 0.000 0.251 76 A C 0.009 177.589 177.584 -0.007 0.000 1.695 76 A CA -0.632 51.404 52.037 -0.002 0.000 1.343 76 A CB -1.284 17.715 19.000 -0.000 0.000 1.078 76 A HN -0.170 7.984 8.150 0.006 0.000 0.644 77 T N -0.962 113.587 114.554 -0.008 0.000 2.802 77 T HA 0.116 nan 4.350 nan 0.000 0.305 77 T C -0.963 173.726 174.700 -0.018 0.000 1.053 77 T CA -1.841 60.253 62.100 -0.010 0.000 1.058 77 T CB -0.828 68.036 68.868 -0.007 0.000 0.988 77 T HN -0.392 7.762 8.240 -0.005 0.083 0.539 78 P HA -0.247 nan 4.420 nan 0.000 0.215 78 P C 1.838 179.117 177.300 -0.035 0.000 1.157 78 P CA 3.045 66.130 63.100 -0.024 0.000 0.874 78 P CB 0.060 31.748 31.700 -0.019 0.000 0.790 79 E N -2.842 117.339 120.200 -0.032 0.000 2.110 79 E HA -0.258 nan 4.350 nan 0.000 0.193 79 E C 2.196 178.758 176.600 -0.062 0.000 0.988 79 E CA 3.200 59.575 56.400 -0.041 0.000 0.804 79 E CB -0.357 29.326 29.700 -0.028 0.000 0.745 79 E HN 0.387 8.733 8.360 -0.024 0.000 0.458 80 V N 0.493 120.376 119.914 -0.052 0.000 2.358 80 V HA -0.335 nan 4.120 nan 0.000 0.246 80 V C 1.981 178.018 176.094 -0.095 0.000 1.047 80 V CA 4.205 66.467 62.300 -0.064 0.000 1.035 80 V CB -0.492 31.313 31.823 -0.030 0.000 0.658 80 V HN -0.659 7.510 8.190 -0.035 0.000 0.452 81 V N 0.146 120.018 119.914 -0.070 0.000 2.343 81 V HA -0.510 nan 4.120 nan 0.000 0.247 81 V C 1.964 177.997 176.094 -0.103 0.000 1.051 81 V CA 4.839 67.096 62.300 -0.072 0.000 1.036 81 V CB -1.256 30.540 31.823 -0.045 0.000 0.654 81 V HN 0.355 8.514 8.190 -0.052 0.000 0.451 82 S N -0.096 115.543 115.700 -0.101 0.000 2.370 82 S HA -0.339 nan 4.470 nan 0.000 0.226 82 S C 2.240 176.727 174.600 -0.190 0.000 1.033 82 S CA 4.086 62.219 58.200 -0.112 0.000 1.011 82 S CB -0.532 62.617 63.200 -0.085 0.000 0.852 82 S HN 0.228 8.489 8.310 -0.082 0.000 0.457 83 K N 1.704 121.947 120.400 -0.261 0.000 2.026 83 K HA -0.252 nan 4.320 nan 0.000 0.208 83 K C 2.517 178.640 176.600 -0.795 0.000 1.048 83 K CA 2.482 58.453 56.287 -0.527 0.000 0.929 83 K CB -0.371 31.836 32.500 -0.489 0.000 0.713 83 K HN -0.326 7.734 8.250 -0.198 0.071 0.439 84 I N -0.642 119.646 120.570 -0.470 0.000 2.163 84 I HA -0.530 nan 4.170 nan 0.000 0.243 84 I C 1.594 177.591 176.117 -0.200 0.000 1.085 84 I CA 4.088 65.207 61.300 -0.303 0.000 1.347 84 I CB -0.355 37.574 38.000 -0.118 0.000 1.044 84 I HN 0.286 8.300 8.210 -0.326 0.000 0.408 85 A N -1.527 121.196 122.820 -0.162 0.000 1.933 85 A HA -0.408 nan 4.320 nan 0.000 0.218 85 A C 2.032 179.562 177.584 -0.090 0.000 1.175 85 A CA 3.266 55.246 52.037 -0.095 0.000 0.628 85 A CB -1.055 17.898 19.000 -0.078 0.000 0.814 85 A HN 0.053 8.103 8.150 -0.167 0.000 0.444 86 Q N -0.852 118.853 119.800 -0.158 0.000 2.096 86 Q HA -0.380 nan 4.340 nan 0.000 0.204 86 Q C 2.403 178.426 176.000 0.039 0.000 0.982 86 Q CA 3.473 59.219 55.803 -0.095 0.000 0.850 86 Q CB 0.049 28.692 28.738 -0.160 0.000 0.901 86 Q HN 0.022 7.974 8.270 -0.223 0.184 0.422 87 Y N -1.356 118.924 120.300 -0.034 0.000 2.163 87 Y HA -0.479 nan 4.550 nan 0.000 0.288 87 Y C 2.438 178.306 175.900 -0.053 0.000 1.136 87 Y CA 1.649 59.722 58.100 -0.046 0.000 1.147 87 Y CB 0.090 38.518 38.460 -0.052 0.000 0.987 87 Y HN 0.272 8.283 8.280 -0.303 0.087 0.509 88 K N -2.204 118.256 120.400 0.100 0.000 2.057 88 K HA -0.317 nan 4.320 nan 0.000 0.207 88 K C 2.325 178.931 176.600 0.009 0.000 1.049 88 K CA 2.537 58.840 56.287 0.028 0.000 0.931 88 K CB -0.645 31.858 32.500 0.004 0.000 0.714 88 K HN -0.352 7.946 8.250 0.080 0.000 0.440 89 Q N -2.021 117.785 119.800 0.011 0.000 2.061 89 Q HA -0.192 nan 4.340 nan 0.000 0.204 89 Q C 1.664 177.666 176.000 0.003 0.000 0.984 89 Q CA 2.541 58.345 55.803 0.001 0.000 0.846 89 Q CB 0.477 29.214 28.738 -0.002 0.000 0.902 89 Q HN -0.318 7.950 8.270 0.012 0.010 0.421 90 E N -4.654 115.557 120.200 0.019 0.000 2.371 90 E HA -0.053 nan 4.350 nan 0.000 0.194 90 E C 0.026 176.620 176.600 -0.010 0.000 1.012 90 E CA 0.229 56.635 56.400 0.009 0.000 0.860 90 E CB 0.774 30.488 29.700 0.023 0.000 0.811 90 E HN -0.376 8.008 8.360 0.040 0.000 0.502 91 C N 0.681 119.972 119.300 -0.015 0.000 3.384 91 C HA 0.484 nan 4.460 nan 0.000 0.294 91 C C -1.973 172.980 174.990 -0.061 0.000 1.062 91 C CA -2.299 56.691 59.018 -0.046 0.000 1.325 91 C CB -0.398 27.303 27.740 -0.066 0.000 1.793 91 C HN -0.397 7.712 8.230 0.002 0.122 0.563 92 P HA -0.204 nan 4.420 nan 0.000 0.217 92 P C 0.164 177.395 177.300 -0.115 0.000 1.148 92 P CA 2.545 65.604 63.100 -0.068 0.000 0.828 92 P CB 0.254 31.922 31.700 -0.054 0.000 0.783 93 S N -3.889 111.724 115.700 -0.144 0.000 2.607 93 S HA -0.156 nan 4.470 nan 0.000 0.224 93 S C 0.099 174.469 174.600 -0.383 0.000 0.969 93 S CA 0.553 58.613 58.200 -0.233 0.000 0.927 93 S CB -0.430 62.655 63.200 -0.192 0.000 0.772 93 S HN -0.132 8.071 8.310 -0.119 0.036 0.533 94 I N 2.288 122.690 120.570 -0.281 0.000 2.692 94 I HA -0.211 nan 4.170 nan 0.000 0.284 94 I C -1.373 174.548 176.117 -0.326 0.000 1.159 94 I CA 0.529 61.651 61.300 -0.298 0.000 1.423 94 I CB 0.859 38.758 38.000 -0.168 0.000 1.380 94 I HN -0.653 7.353 8.210 -0.188 0.091 0.580 95 F N 6.978 126.811 119.950 -0.195 0.000 2.371 95 F HA 0.131 nan 4.527 nan 0.000 0.329 95 F C 1.157 176.841 175.800 -0.193 0.000 1.107 95 F CA -0.363 57.544 58.000 -0.154 0.000 1.137 95 F CB 1.091 39.993 39.000 -0.163 0.000 1.214 95 F HN -0.150 8.312 8.300 -0.213 -0.290 0.536 96 A N 4.245 127.192 122.820 0.213 0.000 1.908 96 A HA -0.274 nan 4.320 nan 0.000 0.218 96 A C 1.894 179.554 177.584 0.126 0.000 1.181 96 A CA 3.710 55.835 52.037 0.146 0.000 0.627 96 A CB -0.676 18.433 19.000 0.181 0.000 0.818 96 A HN 0.672 9.024 8.150 0.337 0.000 0.445 97 W N -4.405 116.963 121.300 0.114 0.000 2.374 97 W HA -0.273 nan 4.660 nan 0.000 0.288 97 W C 0.916 177.479 176.519 0.073 0.000 1.218 97 W CA 2.537 59.920 57.345 0.064 0.000 1.245 97 W CB -0.944 28.523 29.460 0.012 0.000 1.126 97 W HN 0.041 8.497 8.180 0.459 0.000 0.545 98 E N 0.997 120.613 120.200 -0.974 0.000 2.072 98 E HA -0.351 nan 4.350 nan 0.000 0.191 98 E C 2.440 178.827 176.600 -0.355 0.000 0.985 98 E CA 2.949 58.808 56.400 -0.901 0.000 0.801 98 E CB -0.314 28.867 29.700 -0.865 0.000 0.750 98 E HN -0.897 6.653 8.360 -1.167 0.110 0.452 99 I N -0.227 120.233 120.570 -0.184 0.000 2.226 99 I HA -0.484 nan 4.170 nan 0.000 0.245 99 I C 1.562 177.718 176.117 0.066 0.000 1.100 99 I CA 3.926 65.230 61.300 0.007 0.000 1.374 99 I CB -0.318 37.750 38.000 0.114 0.000 1.057 99 I HN 0.177 8.180 8.210 -0.192 0.092 0.413 100 R N 0.162 120.699 120.500 0.061 0.000 2.082 100 R HA -0.490 nan 4.340 nan 0.000 0.234 100 R C 2.049 178.394 176.300 0.075 0.000 1.136 100 R CA 4.213 60.371 56.100 0.098 0.000 0.935 100 R CB -0.298 30.084 30.300 0.136 0.000 0.842 100 R HN 0.122 8.297 8.270 0.041 0.120 0.430 101 D N -1.379 119.056 120.400 0.058 0.000 2.149 101 D HA -0.339 nan 4.640 nan 0.000 0.194 101 D C 2.733 179.022 176.300 -0.017 0.000 1.001 101 D CA 3.312 57.336 54.000 0.040 0.000 0.849 101 D CB -0.810 40.015 40.800 0.042 0.000 0.939 101 D HN -0.004 8.410 8.370 0.073 0.000 0.449 102 R N -0.621 119.824 120.500 -0.093 0.000 2.070 102 R HA -0.257 nan 4.340 nan 0.000 0.232 102 R C 2.371 178.671 176.300 -0.000 0.000 1.138 102 R CA 3.012 59.004 56.100 -0.180 0.000 0.936 102 R CB -0.096 29.860 30.300 -0.574 0.000 0.839 102 R HN -0.584 7.499 8.270 -0.106 0.122 0.429 103 L N -1.102 120.215 121.223 0.156 0.000 2.129 103 L HA -0.295 nan 4.340 nan 0.000 0.212 103 L C 2.533 179.463 176.870 0.101 0.000 1.087 103 L CA 3.090 58.048 54.840 0.196 0.000 0.757 103 L CB -1.242 40.916 42.059 0.164 0.000 0.896 103 L HN -0.083 8.249 8.230 0.170 0.000 0.434 104 L N -2.169 119.095 121.223 0.069 0.000 2.007 104 L HA -0.365 nan 4.340 nan 0.000 0.205 104 L C 2.969 179.861 176.870 0.037 0.000 1.073 104 L CA 3.434 58.305 54.840 0.050 0.000 0.744 104 L CB -0.249 41.840 42.059 0.050 0.000 0.898 104 L HN -0.171 7.957 8.230 0.064 0.140 0.435 105 S N -0.073 115.640 115.700 0.022 0.000 2.370 105 S HA -0.294 nan 4.470 nan 0.000 0.226 105 S C 1.933 176.541 174.600 0.013 0.000 1.033 105 S CA 3.025 61.231 58.200 0.010 0.000 1.011 105 S CB -0.311 62.882 63.200 -0.011 0.000 0.852 105 S HN 0.153 8.472 8.310 0.016 0.000 0.457 106 E N -0.317 119.896 120.200 0.021 0.000 2.418 106 E HA -0.033 nan 4.350 nan 0.000 0.197 106 E C 0.222 176.850 176.600 0.046 0.000 1.026 106 E CA -0.044 56.379 56.400 0.038 0.000 0.862 106 E CB 0.121 29.865 29.700 0.073 0.000 0.799 106 E HN -0.064 8.287 8.360 0.022 0.022 0.518 107 G N -2.304 106.522 108.800 0.045 0.000 2.137 107 G HA2 -0.366 nan 3.960 nan 0.000 0.237 107 G HA3 -0.366 nan 3.960 nan 0.000 0.237 107 G C 0.561 175.486 174.900 0.041 0.000 1.002 107 G CA 0.536 45.659 45.100 0.038 0.000 0.702 107 G HN -0.429 7.732 8.290 0.047 0.158 0.515 108 V N -1.769 118.179 119.914 0.057 0.000 2.719 108 V HA -0.081 nan 4.120 nan 0.000 0.252 108 V C 0.705 176.821 176.094 0.036 0.000 1.065 108 V CA 2.147 64.475 62.300 0.047 0.000 1.086 108 V CB 0.332 32.193 31.823 0.063 0.000 0.700 108 V HN 0.059 8.293 8.190 0.074 0.000 0.467 109 C N -2.764 116.561 119.300 0.042 0.000 2.898 109 C HA 0.564 nan 4.460 nan 0.000 0.304 109 C C -1.266 173.743 174.990 0.033 0.000 1.237 109 C CA -1.072 57.967 59.018 0.035 0.000 1.529 109 C CB 3.661 31.425 27.740 0.040 0.000 2.021 109 C HN -0.466 7.768 8.230 0.050 0.026 0.474 110 T N -1.456 113.114 114.554 0.027 0.000 2.936 110 T HA 0.382 nan 4.350 nan 0.000 0.282 110 T C 0.888 175.603 174.700 0.026 0.000 1.003 110 T CA -1.994 60.121 62.100 0.024 0.000 1.005 110 T CB 1.712 70.592 68.868 0.019 0.000 1.097 110 T HN 0.454 9.012 8.240 0.024 -0.304 0.532 111 N N -0.060 118.655 118.700 0.025 0.000 2.588 111 N HA -0.231 nan 4.740 nan 0.000 0.190 111 N C 0.055 175.579 175.510 0.022 0.000 1.094 111 N CA 2.354 55.419 53.050 0.025 0.000 0.921 111 N CB -0.556 37.945 38.487 0.022 0.000 0.959 111 N HN 0.492 8.886 8.380 0.023 0.000 0.448 112 D N -2.966 117.446 120.400 0.020 0.000 2.277 112 D HA 0.068 nan 4.640 nan 0.000 0.209 112 D C 0.378 176.689 176.300 0.018 0.000 0.970 112 D CA 1.715 55.725 54.000 0.017 0.000 0.874 112 D CB 0.863 41.672 40.800 0.014 0.000 0.982 112 D HN -0.481 7.819 8.370 0.020 0.082 0.504 113 N N -1.005 117.707 118.700 0.020 0.000 2.204 113 N HA -0.021 nan 4.740 nan 0.000 0.219 113 N C -0.051 175.474 175.510 0.025 0.000 1.151 113 N CA -1.046 52.016 53.050 0.020 0.000 0.867 113 N CB 0.652 39.149 38.487 0.016 0.000 1.043 113 N HN -0.534 7.755 8.380 0.021 0.104 0.516 114 I N 2.147 122.735 120.570 0.030 0.000 2.618 114 I HA 0.048 nan 4.170 nan 0.000 0.284 114 I C -1.783 174.357 176.117 0.038 0.000 1.146 114 I CA -2.569 58.755 61.300 0.039 0.000 1.425 114 I CB 1.322 39.350 38.000 0.046 0.000 1.383 114 I HN -0.811 7.361 8.210 0.029 0.056 0.562 115 P HA 0.203 nan 4.420 nan 0.000 0.272 115 P C -1.664 175.665 177.300 0.048 0.000 1.230 115 P CA -0.439 62.685 63.100 0.039 0.000 0.788 115 P CB 0.575 32.298 31.700 0.038 0.000 0.949 116 S N 0.028 115.754 115.700 0.043 0.000 2.603 116 S HA -0.051 nan 4.470 nan 0.000 0.268 116 S C 1.547 176.183 174.600 0.060 0.000 1.317 116 S CA -0.108 58.120 58.200 0.048 0.000 1.012 116 S CB 0.939 64.161 63.200 0.037 0.000 0.926 116 S HN -0.024 8.307 8.310 0.036 0.000 0.539 117 V N 2.718 122.676 119.914 0.074 0.000 2.392 117 V HA -0.268 nan 4.120 nan 0.000 0.249 117 V C 2.088 178.228 176.094 0.078 0.000 1.059 117 V CA 3.371 65.728 62.300 0.095 0.000 1.051 117 V CB -0.810 31.082 31.823 0.116 0.000 0.658 117 V HN 0.605 8.837 8.190 0.069 0.000 0.455 118 S N -0.794 114.941 115.700 0.059 0.000 2.353 118 S HA -0.312 nan 4.470 nan 0.000 0.222 118 S C 2.461 177.087 174.600 0.043 0.000 1.035 118 S CA 3.510 61.739 58.200 0.048 0.000 1.025 118 S CB -0.682 62.540 63.200 0.036 0.000 0.902 118 S HN 0.033 8.364 8.310 0.055 0.011 0.440 119 S N 2.748 118.472 115.700 0.039 0.000 2.368 119 S HA -0.318 nan 4.470 nan 0.000 0.225 119 S C 2.292 176.913 174.600 0.035 0.000 1.030 119 S CA 3.525 61.745 58.200 0.032 0.000 0.999 119 S CB -0.138 63.079 63.200 0.029 0.000 0.844 119 S HN -0.237 8.032 8.310 0.040 0.065 0.459 120 I N 2.634 123.232 120.570 0.047 0.000 2.163 120 I HA -0.591 nan 4.170 nan 0.000 0.243 120 I C 1.511 177.656 176.117 0.047 0.000 1.085 120 I CA 4.482 65.812 61.300 0.050 0.000 1.347 120 I CB -0.351 37.692 38.000 0.072 0.000 1.044 120 I HN 0.284 8.431 8.210 0.053 0.095 0.408 121 N N -1.042 117.692 118.700 0.056 0.000 2.244 121 N HA -0.265 nan 4.740 nan 0.000 0.183 121 N C 2.265 177.797 175.510 0.036 0.000 1.016 121 N CA 3.295 56.377 53.050 0.052 0.000 0.866 121 N CB -0.425 38.102 38.487 0.066 0.000 0.980 121 N HN 0.028 8.447 8.380 0.064 0.000 0.430 122 R N 1.371 121.890 120.500 0.032 0.000 2.075 122 R HA -0.236 nan 4.340 nan 0.000 0.232 122 R C 2.106 178.415 176.300 0.016 0.000 1.126 122 R CA 3.532 59.645 56.100 0.022 0.000 0.963 122 R CB -0.029 30.284 30.300 0.021 0.000 0.858 122 R HN 0.048 8.241 8.270 0.036 0.099 0.435 123 V N 0.777 120.700 119.914 0.015 0.000 2.287 123 V HA -0.417 nan 4.120 nan 0.000 0.248 123 V C 2.101 178.197 176.094 0.003 0.000 1.053 123 V CA 4.587 66.890 62.300 0.005 0.000 1.027 123 V CB -0.747 31.077 31.823 0.002 0.000 0.646 123 V HN 0.421 8.435 8.190 0.020 0.188 0.447 124 L N -2.463 118.765 121.223 0.009 0.000 2.042 124 L HA -0.484 nan 4.340 nan 0.000 0.210 124 L C 2.258 179.132 176.870 0.006 0.000 1.076 124 L CA 3.550 58.394 54.840 0.007 0.000 0.749 124 L CB -0.671 41.398 42.059 0.017 0.000 0.893 124 L HN 0.221 8.403 8.230 0.017 0.058 0.432 125 R N -1.261 119.246 120.500 0.011 0.000 2.075 125 R HA -0.380 nan 4.340 nan 0.000 0.232 125 R C 2.428 178.731 176.300 0.005 0.000 1.126 125 R CA 3.746 59.851 56.100 0.010 0.000 0.963 125 R CB -0.351 29.958 30.300 0.014 0.000 0.858 125 R HN 0.264 8.336 8.270 0.016 0.207 0.435 126 N N 0.467 119.170 118.700 0.004 0.000 2.104 126 N HA -0.261 nan 4.740 nan 0.000 0.190 126 N C 2.460 177.968 175.510 -0.003 0.000 1.024 126 N CA 3.006 56.056 53.050 0.001 0.000 0.853 126 N CB -0.462 38.025 38.487 -0.000 0.000 1.008 126 N HN 0.177 8.384 8.380 0.006 0.177 0.424 127 L N -0.842 120.377 121.223 -0.006 0.000 2.083 127 L HA -0.336 nan 4.340 nan 0.000 0.209 127 L C 1.605 178.470 176.870 -0.008 0.000 1.083 127 L CA 3.141 57.975 54.840 -0.010 0.000 0.752 127 L CB -0.492 41.558 42.059 -0.015 0.000 0.899 127 L HN 0.145 8.372 8.230 -0.005 0.000 0.433 128 A N -1.158 121.659 122.820 -0.005 0.000 1.865 128 A HA -0.398 nan 4.320 nan 0.000 0.217 128 A C 1.792 179.374 177.584 -0.003 0.000 1.191 128 A CA 3.215 55.250 52.037 -0.004 0.000 0.623 128 A CB -0.744 18.256 19.000 -0.001 0.000 0.826 128 A HN -0.207 7.858 8.150 -0.003 0.083 0.444 129 S N -2.276 113.423 115.700 -0.002 0.000 2.387 129 S HA -0.310 nan 4.470 nan 0.000 0.226 129 S C 2.037 176.635 174.600 -0.003 0.000 1.026 129 S CA 2.576 60.775 58.200 -0.001 0.000 0.972 129 S CB 0.177 63.377 63.200 0.000 0.000 0.814 129 S HN -0.496 7.814 8.310 -0.001 0.000 0.477 130 E N 3.134 123.332 120.200 -0.004 0.000 2.097 130 E HA -0.288 nan 4.350 nan 0.000 0.196 130 E C 1.977 178.573 176.600 -0.006 0.000 1.000 130 E CA 2.761 59.158 56.400 -0.005 0.000 0.804 130 E CB 0.132 29.828 29.700 -0.007 0.000 0.740 130 E HN -0.453 7.905 8.360 -0.004 0.000 0.454 131 K N -4.023 116.373 120.400 -0.007 0.000 2.487 131 K HA -0.052 nan 4.320 nan 0.000 0.192 131 K C 1.271 177.868 176.600 -0.005 0.000 1.027 131 K CA 1.337 57.620 56.287 -0.007 0.000 1.054 131 K CB -0.121 32.374 32.500 -0.009 0.000 0.824 131 K HN -0.482 7.758 8.250 -0.007 0.006 0.510 132 Q N -0.975 118.823 119.800 -0.004 0.000 2.204 132 Q HA -0.135 nan 4.340 nan 0.000 0.198 132 Q C 1.014 177.012 176.000 -0.003 0.000 0.946 132 Q CA 0.895 56.697 55.803 -0.003 0.000 0.859 132 Q CB 0.620 29.357 28.738 -0.002 0.000 0.946 132 Q HN -0.087 7.967 8.270 -0.004 0.213 0.474 133 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 133 Q HA 0.000 nan 4.340 nan 0.000 0.214 133 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 133 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 133 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481