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 1gu1_1_D DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.108 56.100 0.012 0.000 0.921 2 R CB 0.000 30.308 30.300 0.012 0.000 0.687 3 S N 1.476 117.180 115.700 0.008 0.000 2.652 3 S HA 0.293 4.763 4.470 0.000 0.000 0.270 3 S C 0.980 175.587 174.600 0.011 0.000 1.243 3 S CA -0.733 57.473 58.200 0.010 0.000 0.999 3 S CB 0.897 64.104 63.200 0.011 0.000 0.973 3 S HN 0.486 nan 8.310 nan 0.000 0.544 4 L N 1.328 122.561 121.223 0.017 0.000 2.131 4 L HA 0.038 4.378 4.340 0.000 0.000 0.210 4 L C 2.800 179.683 176.870 0.021 0.000 1.092 4 L CA 2.054 56.908 54.840 0.024 0.000 0.759 4 L CB -1.309 40.774 42.059 0.040 0.000 0.903 4 L HN 0.976 nan 8.230 nan 0.000 0.435 5 A N -0.864 121.968 122.820 0.020 0.000 2.015 5 A HA -0.135 4.185 4.320 0.000 0.000 0.219 5 A C 1.987 179.572 177.584 0.001 0.000 1.163 5 A CA 1.525 53.570 52.037 0.014 0.000 0.646 5 A CB -0.379 18.630 19.000 0.015 0.000 0.806 5 A HN 0.465 nan 8.150 nan 0.000 0.448 6 N N -0.573 118.125 118.700 -0.004 0.000 2.373 6 N HA 0.326 5.066 4.740 0.000 0.000 0.181 6 N C 0.031 175.521 175.510 -0.034 0.000 1.082 6 N CA 1.009 54.050 53.050 -0.015 0.000 0.885 6 N CB 0.486 38.967 38.487 -0.010 0.000 0.977 6 N HN 0.483 nan 8.380 nan 0.000 0.462 7 A N 0.553 123.351 122.820 -0.038 0.000 2.594 7 A HA 0.527 4.847 4.320 0.000 0.000 0.296 7 A C -2.849 174.692 177.584 -0.072 0.000 1.061 7 A CA -1.044 50.942 52.037 -0.085 0.000 0.689 7 A CB 1.532 20.477 19.000 -0.092 0.000 1.280 7 A HN -0.189 nan 8.150 nan 0.000 0.406 8 P HA 0.397 nan 4.420 nan 0.000 0.274 8 P C -0.549 176.793 177.300 0.070 0.000 1.237 8 P CA -0.010 63.068 63.100 -0.037 0.000 0.793 8 P CB 0.492 32.157 31.700 -0.059 0.000 0.977 9 I N 1.796 122.435 120.570 0.115 0.000 2.416 9 I HA 0.159 4.329 4.170 0.000 0.000 0.288 9 I C 1.046 177.278 176.117 0.192 0.000 1.051 9 I CA -0.512 60.874 61.300 0.143 0.000 1.375 9 I CB 0.449 38.510 38.000 0.101 0.000 1.407 9 I HN 0.265 nan 8.210 nan 0.000 0.516 10 M N 8.424 128.121 119.600 0.161 0.000 2.162 10 M HA 0.383 4.863 4.480 0.000 0.000 0.356 10 M C -0.744 175.540 176.300 -0.026 0.000 1.303 10 M CA 0.417 55.713 55.300 -0.007 0.000 1.116 10 M CB 0.228 32.663 32.600 -0.275 0.000 1.632 10 M HN 0.345 nan 8.290 nan 0.000 0.469 11 I N 7.423 127.962 120.570 -0.051 0.000 2.354 11 I HA 0.318 4.488 4.170 0.000 0.000 0.286 11 I C -1.134 174.819 176.117 -0.274 0.000 1.007 11 I CA -0.483 60.752 61.300 -0.108 0.000 1.167 11 I CB 0.485 38.486 38.000 0.002 0.000 1.320 11 I HN 0.607 nan 8.210 nan 0.000 0.458 12 L N 6.747 127.871 121.223 -0.165 0.000 2.329 12 L HA 0.555 4.895 4.340 0.000 0.000 0.279 12 L C -0.353 176.465 176.870 -0.085 0.000 1.014 12 L CA -0.617 54.160 54.840 -0.106 0.000 0.814 12 L CB 1.636 43.708 42.059 0.023 0.000 1.257 12 L HN 0.559 nan 8.230 nan 0.000 0.424 13 N N 1.485 120.148 118.700 -0.062 0.000 2.296 13 N HA 0.427 5.167 4.740 0.000 0.000 0.294 13 N C -0.218 175.315 175.510 0.038 0.000 1.033 13 N CA -0.316 52.722 53.050 -0.021 0.000 0.839 13 N CB 2.820 41.269 38.487 -0.063 0.000 1.395 13 N HN 0.768 nan 8.380 nan 0.000 0.479 14 G N 1.263 110.077 108.800 0.024 0.000 2.509 14 G HA2 0.387 4.347 3.960 0.000 0.000 0.269 14 G HA3 0.387 4.347 3.960 0.000 0.000 0.269 14 G C -2.517 172.346 174.900 -0.063 0.000 1.416 14 G CA -0.886 44.223 45.100 0.014 0.000 1.052 14 G HN 0.272 nan 8.290 nan 0.000 0.542 15 P HA 0.047 nan 4.420 nan 0.000 0.269 15 P C -0.185 177.015 177.300 -0.167 0.000 1.209 15 P CA 0.076 63.047 63.100 -0.216 0.000 0.776 15 P CB 0.764 32.212 31.700 -0.421 0.000 0.876 16 N N -0.202 118.420 118.700 -0.131 0.000 2.929 16 N HA -0.186 4.554 4.740 0.000 0.000 0.234 16 N C 1.061 176.502 175.510 -0.115 0.000 0.908 16 N CA 0.981 53.964 53.050 -0.113 0.000 0.993 16 N CB -1.699 36.716 38.487 -0.120 0.000 1.075 16 N HN 0.434 nan 8.380 nan 0.000 0.603 17 L N 1.825 122.989 121.223 -0.099 0.000 2.456 17 L HA -0.063 4.277 4.340 0.000 0.000 0.224 17 L C 2.151 178.999 176.870 -0.037 0.000 1.148 17 L CA 1.019 55.809 54.840 -0.083 0.000 0.825 17 L CB -0.410 41.630 42.059 -0.032 0.000 0.937 17 L HN 0.349 nan 8.230 nan 0.000 0.450 18 N N 1.038 119.724 118.700 -0.023 0.000 2.364 18 N HA -0.199 4.541 4.740 0.000 0.000 0.183 18 N C 1.392 176.892 175.510 -0.016 0.000 1.022 18 N CA 1.247 54.298 53.050 0.001 0.000 0.883 18 N CB -0.300 38.192 38.487 0.008 0.000 0.965 18 N HN 0.423 nan 8.380 nan 0.000 0.438 19 L N 0.554 121.752 121.223 -0.042 0.000 2.653 19 L HA 0.265 4.605 4.340 0.000 0.000 0.231 19 L C 0.384 177.221 176.870 -0.054 0.000 1.153 19 L CA -0.653 54.162 54.840 -0.042 0.000 0.933 19 L CB -0.194 41.838 42.059 -0.046 0.000 1.175 19 L HN 0.054 nan 8.230 nan 0.000 0.473 20 L N 1.210 122.395 121.223 -0.064 0.000 2.540 20 L HA 0.232 4.572 4.340 0.000 0.000 0.276 20 L C 1.254 178.116 176.870 -0.013 0.000 1.212 20 L CA 1.419 56.222 54.840 -0.061 0.000 0.893 20 L CB 0.449 42.483 42.059 -0.042 0.000 1.138 20 L HN 0.351 nan 8.230 nan 0.000 0.491 21 G N 2.701 111.512 108.800 0.017 0.000 2.199 21 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 21 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 21 G C 0.815 175.729 174.900 0.023 0.000 0.982 21 G CA 0.554 45.672 45.100 0.030 0.000 0.632 21 G HN 0.659 nan 8.290 nan 0.000 0.529 22 Q N -0.194 119.615 119.800 0.014 0.000 2.425 22 Q HA 0.197 4.537 4.340 0.000 0.000 0.204 22 Q C 1.266 177.281 176.000 0.024 0.000 0.933 22 Q CA 1.096 56.906 55.803 0.013 0.000 0.939 22 Q CB 0.263 29.002 28.738 0.003 0.000 1.044 22 Q HN 0.867 nan 8.270 nan 0.000 0.513 23 R N -2.198 118.326 120.500 0.041 0.000 2.752 23 R HA 0.167 4.507 4.340 0.000 0.000 0.277 23 R C -1.175 175.184 176.300 0.099 0.000 1.024 23 R CA -0.964 55.170 56.100 0.056 0.000 0.866 23 R CB 0.351 30.679 30.300 0.047 0.000 1.278 23 R HN -0.256 nan 8.270 nan 0.000 0.473 24 Q N -0.432 119.427 119.800 0.098 0.000 2.452 24 Q HA -0.100 4.240 4.340 0.000 0.000 0.318 24 Q C -1.576 174.497 176.000 0.122 0.000 1.386 24 Q CA 1.039 56.915 55.803 0.121 0.000 0.872 24 Q CB -0.941 27.929 28.738 0.220 0.000 1.151 24 Q HN 0.642 nan 8.270 nan 0.000 0.417 25 P HA -0.178 nan 4.420 nan 0.000 0.220 25 P C 0.779 178.101 177.300 0.037 0.000 1.148 25 P CA 1.413 64.554 63.100 0.069 0.000 0.803 25 P CB 0.242 31.970 31.700 0.047 0.000 0.782 26 E N 0.176 120.385 120.200 0.015 0.000 2.110 26 E HA -0.119 4.231 4.350 0.000 0.000 0.193 26 E C 2.183 178.747 176.600 -0.059 0.000 0.988 26 E CA 1.086 57.478 56.400 -0.014 0.000 0.804 26 E CB -1.139 28.552 29.700 -0.015 0.000 0.745 26 E HN 0.331 nan 8.360 nan 0.000 0.458 27 I N -1.203 119.305 120.570 -0.104 0.000 2.385 27 I HA -0.103 4.067 4.170 0.000 0.000 0.244 27 I C 1.488 177.366 176.117 -0.398 0.000 1.089 27 I CA 0.885 62.005 61.300 -0.299 0.000 1.410 27 I CB 0.015 37.739 38.000 -0.460 0.000 1.117 27 I HN 0.032 nan 8.210 nan 0.000 0.429 28 Y N 0.803 121.123 120.300 0.034 0.000 2.449 28 Y HA 0.389 4.939 4.550 -0.000 0.000 0.254 28 Y C 1.233 177.157 175.900 0.039 0.000 1.140 28 Y CA 0.261 58.387 58.100 0.044 0.000 1.272 28 Y CB 0.543 39.030 38.460 0.046 0.000 1.114 28 Y HN 0.234 nan 8.280 nan 0.000 0.525 29 G N -0.120 108.763 108.800 0.139 0.000 2.710 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.668 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.668 29 G C 0.315 175.265 174.900 0.083 0.000 1.320 29 G CA -0.176 44.980 45.100 0.093 0.000 0.860 29 G HN 0.040 nan 8.290 nan 0.000 0.538 30 S N 0.163 115.893 115.700 0.050 0.000 2.539 30 S HA 0.219 4.689 4.470 0.000 0.000 0.221 30 S C 0.450 175.063 174.600 0.021 0.000 0.987 30 S CA 0.201 58.422 58.200 0.035 0.000 0.929 30 S CB 0.139 63.353 63.200 0.023 0.000 0.832 30 S HN 0.602 nan 8.310 nan 0.000 0.492 31 D N 3.276 123.688 120.400 0.020 0.000 2.372 31 D HA 0.201 4.841 4.640 0.000 0.000 0.243 31 D C 0.722 177.018 176.300 -0.006 0.000 1.121 31 D CA 0.403 54.401 54.000 -0.003 0.000 0.898 31 D CB 1.179 41.971 40.800 -0.014 0.000 1.202 31 D HN 0.290 nan 8.370 nan 0.000 0.428 32 T N -1.147 113.391 114.554 -0.028 0.000 2.849 32 T HA 0.173 4.523 4.350 0.000 0.000 0.276 32 T C 1.231 175.901 174.700 -0.050 0.000 0.971 32 T CA -0.796 61.287 62.100 -0.030 0.000 0.949 32 T CB 0.838 69.686 68.868 -0.033 0.000 1.093 32 T HN 0.068 nan 8.240 nan 0.000 0.545 33 L N 0.897 122.102 121.223 -0.029 0.000 2.141 33 L HA 0.177 4.517 4.340 0.000 0.000 0.209 33 L C 2.770 179.563 176.870 -0.129 0.000 1.094 33 L CA 2.000 56.833 54.840 -0.011 0.000 0.763 33 L CB -1.533 40.583 42.059 0.096 0.000 0.908 33 L HN 0.950 nan 8.230 nan 0.000 0.437 34 A N -1.212 121.530 122.820 -0.130 0.000 1.969 34 A HA -0.176 4.144 4.320 0.000 0.000 0.218 34 A C 1.973 179.414 177.584 -0.238 0.000 1.169 34 A CA 1.619 53.533 52.037 -0.206 0.000 0.635 34 A CB -0.519 18.407 19.000 -0.123 0.000 0.810 34 A HN 0.430 nan 8.150 nan 0.000 0.445 35 D N -0.089 120.210 120.400 -0.168 0.000 2.117 35 D HA -0.101 4.539 4.640 0.000 0.000 0.197 35 D C 2.111 178.290 176.300 -0.201 0.000 0.987 35 D CA 1.426 55.337 54.000 -0.150 0.000 0.829 35 D CB -0.356 40.387 40.800 -0.095 0.000 0.961 35 D HN 0.230 nan 8.370 nan 0.000 0.460 36 V N 1.225 120.991 119.914 -0.247 0.000 2.287 36 V HA -0.245 3.876 4.120 0.000 0.000 0.248 36 V C 2.497 178.327 176.094 -0.440 0.000 1.053 36 V CA 1.946 64.056 62.300 -0.317 0.000 1.027 36 V CB -0.535 31.054 31.823 -0.390 0.000 0.646 36 V HN 0.236 nan 8.190 nan 0.000 0.447 37 E N 0.391 120.085 120.200 -0.843 0.000 2.085 37 E HA -0.243 4.107 4.350 0.000 0.000 0.194 37 E C 2.196 178.515 176.600 -0.469 0.000 0.994 37 E CA 1.450 57.159 56.400 -1.151 0.000 0.801 37 E CB -0.256 28.546 29.700 -1.496 0.000 0.743 37 E HN 0.564 nan 8.360 nan 0.000 0.453 38 A N 0.964 123.585 122.820 -0.332 0.000 1.933 38 A HA -0.138 4.182 4.320 0.000 0.000 0.218 38 A C 2.203 179.710 177.584 -0.127 0.000 1.175 38 A CA 1.146 53.072 52.037 -0.185 0.000 0.628 38 A CB -0.620 18.290 19.000 -0.151 0.000 0.814 38 A HN 0.324 nan 8.150 nan 0.000 0.444 39 L N -0.875 120.272 121.223 -0.127 0.000 2.046 39 L HA -0.251 4.089 4.340 0.000 0.000 0.208 39 L C 2.722 179.578 176.870 -0.022 0.000 1.077 39 L CA 1.317 56.118 54.840 -0.065 0.000 0.747 39 L CB -0.682 41.341 42.059 -0.059 0.000 0.896 39 L HN 0.491 nan 8.230 nan 0.000 0.432 40 C N -1.214 118.071 119.300 -0.025 0.000 2.453 40 C HA -0.115 4.345 4.460 0.000 0.000 0.277 40 C C 2.825 177.841 174.990 0.043 0.000 1.262 40 C CA 0.305 59.356 59.018 0.055 0.000 1.718 40 C CB -0.487 27.336 27.740 0.139 0.000 2.031 40 C HN 0.332 nan 8.230 nan 0.000 0.480 41 V N 1.384 121.293 119.914 -0.009 0.000 2.282 41 V HA -0.289 3.831 4.120 0.000 0.000 0.249 41 V C 2.560 178.660 176.094 0.010 0.000 1.057 41 V CA 2.374 64.671 62.300 -0.006 0.000 1.032 41 V CB -0.665 31.129 31.823 -0.049 0.000 0.645 41 V HN 0.611 nan 8.190 nan 0.000 0.447 42 K N -0.015 120.384 120.400 -0.001 0.000 2.057 42 K HA -0.134 4.186 4.320 0.000 0.000 0.206 42 K C 2.175 178.795 176.600 0.034 0.000 1.050 42 K CA 1.448 57.738 56.287 0.006 0.000 0.935 42 K CB -0.300 32.196 32.500 -0.008 0.000 0.715 42 K HN 0.417 nan 8.250 nan 0.000 0.439 43 A N 1.094 123.951 122.820 0.062 0.000 1.902 43 A HA -0.074 4.246 4.320 0.000 0.000 0.217 43 A C 2.331 180.024 177.584 0.181 0.000 1.181 43 A CA 1.803 53.911 52.037 0.118 0.000 0.623 43 A CB -0.790 18.290 19.000 0.134 0.000 0.818 43 A HN 0.483 nan 8.150 nan 0.000 0.443 44 A N -0.222 122.683 122.820 0.141 0.000 1.930 44 A HA 0.217 4.537 4.320 0.000 0.000 0.217 44 A C 2.466 180.129 177.584 0.130 0.000 1.175 44 A CA 1.864 53.995 52.037 0.157 0.000 0.627 44 A CB -0.930 18.133 19.000 0.106 0.000 0.815 44 A HN 1.043 nan 8.150 nan 0.000 0.443 45 A N -0.047 122.815 122.820 0.070 0.000 1.972 45 A HA 0.163 4.483 4.320 0.000 0.000 0.219 45 A C 2.400 179.985 177.584 0.002 0.000 1.169 45 A CA 1.853 53.909 52.037 0.032 0.000 0.635 45 A CB -0.880 18.126 19.000 0.011 0.000 0.810 45 A HN 1.082 nan 8.150 nan 0.000 0.446 46 A N -1.436 121.367 122.820 -0.029 0.000 2.070 46 A HA -0.152 4.168 4.320 0.000 0.000 0.220 46 A C 1.689 179.086 177.584 -0.311 0.000 1.159 46 A CA 1.331 53.271 52.037 -0.160 0.000 0.656 46 A CB -0.697 18.191 19.000 -0.188 0.000 0.800 46 A HN 0.690 nan 8.150 nan 0.000 0.453 47 H N -1.531 117.553 119.070 0.023 0.000 2.549 47 H HA 0.274 4.830 4.556 0.000 0.000 0.279 47 H C 1.510 176.848 175.328 0.017 0.000 1.018 47 H CA 0.453 56.514 56.048 0.022 0.000 1.175 47 H CB 0.125 29.904 29.762 0.028 0.000 1.485 47 H HN 0.598 nan 8.280 nan 0.000 0.543 48 G N 1.070 109.917 108.800 0.079 0.000 2.160 48 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 48 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 48 G C 0.653 175.588 174.900 0.059 0.000 1.008 48 G CA 0.319 45.451 45.100 0.053 0.000 0.724 48 G HN 0.705 nan 8.290 nan 0.000 0.514 49 G N -1.381 107.467 108.800 0.080 0.000 2.705 49 G HA2 0.968 4.928 3.960 0.000 0.000 0.299 49 G HA3 0.968 4.928 3.960 0.000 0.000 0.299 49 G C -0.042 174.889 174.900 0.051 0.000 1.315 49 G CA 0.520 45.658 45.100 0.063 0.000 1.045 49 G HN 1.372 nan 8.290 nan 0.000 0.517 50 T N -3.065 111.514 114.554 0.042 0.000 2.883 50 T HA 0.697 5.047 4.350 0.000 0.000 0.296 50 T C -0.512 174.222 174.700 0.057 0.000 1.117 50 T CA -0.414 61.708 62.100 0.037 0.000 1.006 50 T CB 1.367 70.244 68.868 0.015 0.000 1.191 50 T HN 1.510 nan 8.240 nan 0.000 0.508 51 V N -1.294 118.659 119.914 0.065 0.000 2.864 51 V HA 0.843 4.963 4.120 0.000 0.000 0.314 51 V C -1.472 174.686 176.094 0.107 0.000 1.073 51 V CA -0.816 61.548 62.300 0.106 0.000 0.956 51 V CB 1.919 33.828 31.823 0.144 0.000 1.023 51 V HN 1.032 nan 8.190 nan 0.000 0.435 52 D N 2.817 123.298 120.400 0.136 0.000 2.446 52 D HA 0.348 4.988 4.640 0.000 0.000 0.251 52 D C -1.390 174.960 176.300 0.083 0.000 1.137 52 D CA -0.280 53.783 54.000 0.104 0.000 0.890 52 D CB 0.983 41.886 40.800 0.171 0.000 1.071 52 D HN 0.573 nan 8.370 nan 0.000 0.528 53 F N 3.885 123.794 119.950 -0.068 0.000 2.404 53 F HA 0.515 5.042 4.527 0.000 0.000 0.354 53 F C 0.016 175.745 175.800 -0.119 0.000 1.122 53 F CA -0.396 57.561 58.000 -0.071 0.000 1.080 53 F CB 0.599 39.566 39.000 -0.054 0.000 1.131 53 F HN 0.145 nan 8.300 nan 0.000 0.471 54 R N 3.987 124.308 120.500 -0.299 0.000 2.808 54 R HA 0.430 4.770 4.340 0.000 0.000 0.272 54 R C -1.569 174.666 176.300 -0.108 0.000 0.995 54 R CA -1.204 54.755 56.100 -0.236 0.000 0.917 54 R CB 2.357 32.279 30.300 -0.631 0.000 1.217 54 R HN 0.502 nan 8.270 nan 0.000 0.471 55 Q N 1.339 121.220 119.800 0.135 0.000 2.345 55 Q HA 0.464 4.804 4.340 0.000 0.000 0.275 55 Q C -1.791 174.411 176.000 0.337 0.000 1.063 55 Q CA -0.255 55.658 55.803 0.185 0.000 0.819 55 Q CB 2.736 31.536 28.738 0.104 0.000 1.356 55 Q HN 0.620 nan 8.270 nan 0.000 0.418 56 S N 2.433 118.271 115.700 0.229 0.000 2.541 56 S HA 0.492 4.962 4.470 0.000 0.000 0.271 56 S C -0.429 174.177 174.600 0.009 0.000 1.133 56 S CA -0.475 57.789 58.200 0.105 0.000 0.876 56 S CB 0.994 64.132 63.200 -0.104 0.000 1.105 56 S HN 0.680 nan 8.310 nan 0.000 0.470 57 N N 1.675 120.304 118.700 -0.117 0.000 2.336 57 N HA 0.107 4.847 4.740 0.000 0.000 0.189 57 N C -0.661 174.707 175.510 -0.237 0.000 1.113 57 N CA 0.338 53.249 53.050 -0.231 0.000 0.858 57 N CB 0.028 38.309 38.487 -0.343 0.000 0.970 57 N HN 0.579 nan 8.380 nan 0.000 0.471 58 H N 0.436 119.545 119.070 0.065 0.000 2.511 58 H HA 0.113 4.670 4.556 0.000 0.000 0.328 58 H C 0.899 176.143 175.328 -0.140 0.000 1.044 58 H CA -0.268 55.770 56.048 -0.016 0.000 1.212 58 H CB 2.184 31.864 29.762 -0.136 0.000 1.428 58 H HN 0.187 nan 8.280 nan 0.000 0.483 59 E N 3.316 123.364 120.200 -0.254 0.000 2.070 59 E HA -0.162 4.188 4.350 0.000 0.000 0.197 59 E C 1.990 178.381 176.600 -0.348 0.000 1.004 59 E CA 1.455 57.495 56.400 -0.600 0.000 0.805 59 E CB -0.144 29.021 29.700 -0.892 0.000 0.744 59 E HN 0.898 nan 8.360 nan 0.000 0.451 60 G N 0.616 109.258 108.800 -0.263 0.000 2.442 60 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 60 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 60 G C 1.440 176.147 174.900 -0.321 0.000 1.141 60 G CA 0.961 45.911 45.100 -0.250 0.000 0.763 60 G HN 0.431 nan 8.290 nan 0.000 0.554 61 E N -0.154 119.825 120.200 -0.369 0.000 2.107 61 E HA -0.004 4.346 4.350 0.000 0.000 0.191 61 E C 2.492 178.573 176.600 -0.864 0.000 0.982 61 E CA 0.292 56.294 56.400 -0.664 0.000 0.809 61 E CB -0.158 29.102 29.700 -0.732 0.000 0.756 61 E HN 0.460 nan 8.360 nan 0.000 0.459 62 L N 0.109 121.013 121.223 -0.533 0.000 2.046 62 L HA -0.175 4.165 4.340 0.000 0.000 0.208 62 L C 2.476 179.210 176.870 -0.227 0.000 1.077 62 L CA 0.656 55.329 54.840 -0.278 0.000 0.747 62 L CB -0.349 41.643 42.059 -0.112 0.000 0.896 62 L HN 0.092 nan 8.230 nan 0.000 0.432 63 V N -0.163 119.571 119.914 -0.300 0.000 2.255 63 V HA -0.317 3.803 4.120 0.000 0.000 0.247 63 V C 2.179 177.963 176.094 -0.517 0.000 1.051 63 V CA 2.013 64.093 62.300 -0.367 0.000 1.018 63 V CB -0.519 31.095 31.823 -0.349 0.000 0.641 63 V HN 0.444 nan 8.190 nan 0.000 0.445 64 D N -0.927 119.221 120.400 -0.419 0.000 2.133 64 D HA -0.208 4.432 4.640 0.000 0.000 0.195 64 D C 1.913 178.202 176.300 -0.019 0.000 0.997 64 D CA 1.371 55.211 54.000 -0.268 0.000 0.840 64 D CB -0.268 40.405 40.800 -0.211 0.000 0.947 64 D HN 0.553 nan 8.370 nan 0.000 0.452 65 W N 0.781 121.998 121.300 -0.139 0.000 2.467 65 W HA 0.111 4.771 4.660 0.000 0.000 0.275 65 W C 2.285 178.732 176.519 -0.121 0.000 1.239 65 W CA -0.196 57.084 57.345 -0.109 0.000 1.266 65 W CB -0.947 28.452 29.460 -0.101 0.000 1.112 65 W HN 0.047 nan 8.180 nan 0.000 0.576 66 I N -0.936 119.679 120.570 0.075 0.000 2.286 66 I HA -0.278 3.892 4.170 0.000 0.000 0.245 66 I C 2.272 178.463 176.117 0.124 0.000 1.104 66 I CA 1.364 62.688 61.300 0.041 0.000 1.397 66 I CB -0.632 37.368 38.000 0.000 0.000 1.072 66 I HN 0.006 nan 8.210 nan 0.000 0.417 67 H N -0.109 118.987 119.070 0.044 0.000 2.387 67 H HA -0.201 4.355 4.556 0.000 0.000 0.299 67 H C 2.171 177.532 175.328 0.055 0.000 1.090 67 H CA 1.199 57.270 56.048 0.039 0.000 1.332 67 H CB 0.110 29.891 29.762 0.032 0.000 1.386 67 H HN 0.381 nan 8.280 nan 0.000 0.516 68 E N 1.008 121.328 120.200 0.200 0.000 2.051 68 E HA -0.184 4.166 4.350 0.000 0.000 0.192 68 E C 2.460 179.139 176.600 0.132 0.000 0.991 68 E CA 0.830 57.321 56.400 0.151 0.000 0.799 68 E CB -0.055 29.730 29.700 0.142 0.000 0.748 68 E HN 0.453 nan 8.360 nan 0.000 0.449 69 A N 1.580 124.406 122.820 0.010 0.000 1.972 69 A HA -0.221 4.099 4.320 0.000 0.000 0.219 69 A C 2.164 179.821 177.584 0.121 0.000 1.169 69 A CA 1.605 53.623 52.037 -0.031 0.000 0.635 69 A CB -0.642 18.251 19.000 -0.179 0.000 0.810 69 A HN 0.274 nan 8.150 nan 0.000 0.446 70 R N -0.410 120.151 120.500 0.101 0.000 2.117 70 R HA -0.128 4.212 4.340 0.000 0.000 0.243 70 R C 1.632 177.986 176.300 0.089 0.000 1.143 70 R CA 1.945 58.099 56.100 0.089 0.000 0.968 70 R CB -0.294 30.057 30.300 0.085 0.000 0.863 70 R HN 0.541 nan 8.270 nan 0.000 0.444 71 L N -0.595 120.692 121.223 0.108 0.000 2.408 71 L HA 0.091 4.431 4.340 0.000 0.000 0.215 71 L C 1.187 178.113 176.870 0.094 0.000 1.081 71 L CA 0.375 55.266 54.840 0.085 0.000 0.840 71 L CB 0.023 42.128 42.059 0.077 0.000 1.002 71 L HN 0.204 nan 8.230 nan 0.000 0.468 72 N N -1.939 116.860 118.700 0.164 0.000 2.181 72 N HA 0.104 4.844 4.740 0.000 0.000 0.207 72 N C -0.213 175.265 175.510 -0.053 0.000 1.182 72 N CA 0.112 53.214 53.050 0.088 0.000 0.893 72 N CB 0.838 39.409 38.487 0.139 0.000 1.032 72 N HN 0.277 nan 8.380 nan 0.000 0.513 73 H N -0.920 118.159 119.070 0.015 0.000 2.731 73 H HA 0.251 4.807 4.556 0.000 0.000 0.368 73 H C 1.041 176.378 175.328 0.014 0.000 1.168 73 H CA -0.921 55.135 56.048 0.012 0.000 1.181 73 H CB 1.485 31.254 29.762 0.011 0.000 1.743 73 H HN 0.059 nan 8.280 nan 0.000 0.547 74 C N -0.428 118.942 119.300 0.116 0.000 2.696 74 C HA 0.717 5.177 4.460 0.000 0.000 0.264 74 C C 0.968 175.999 174.990 0.068 0.000 1.288 74 C CA 0.374 59.432 59.018 0.067 0.000 1.717 74 C CB -1.176 26.586 27.740 0.036 0.000 1.893 74 C HN 0.903 nan 8.230 nan 0.000 0.577 75 G N -0.158 108.697 108.800 0.091 0.000 2.356 75 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 75 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 75 G C -1.937 172.995 174.900 0.054 0.000 1.423 75 G CA -0.698 44.437 45.100 0.059 0.000 0.806 75 G HN 0.241 nan 8.290 nan 0.000 0.527 76 I N 0.555 121.140 120.570 0.026 0.000 2.447 76 I HA 0.427 4.597 4.170 0.000 0.000 0.287 76 I C -0.397 175.719 176.117 -0.001 0.000 1.023 76 I CA -1.057 60.245 61.300 0.004 0.000 1.083 76 I CB 2.211 40.207 38.000 -0.007 0.000 1.245 76 I HN 0.227 nan 8.210 nan 0.000 0.434 77 V N 7.426 127.339 119.914 -0.001 0.000 2.394 77 V HA 0.479 4.599 4.120 0.000 0.000 0.282 77 V C -0.199 175.864 176.094 -0.051 0.000 1.031 77 V CA -0.503 61.788 62.300 -0.017 0.000 0.881 77 V CB 1.903 33.744 31.823 0.030 0.000 0.982 77 V HN 0.534 nan 8.190 nan 0.000 0.451 78 I N 4.578 125.090 120.570 -0.096 0.000 2.534 78 I HA 0.510 4.680 4.170 0.000 0.000 0.288 78 I C -0.925 175.080 176.117 -0.186 0.000 1.077 78 I CA -0.499 60.740 61.300 -0.101 0.000 1.051 78 I CB 1.976 39.940 38.000 -0.059 0.000 1.234 78 I HN 0.609 nan 8.210 nan 0.000 0.425 79 N N 9.213 127.818 118.700 -0.159 0.000 2.707 79 N HA 0.435 5.175 4.740 0.000 0.000 0.235 79 N C -2.262 173.196 175.510 -0.085 0.000 1.028 79 N CA -2.492 50.438 53.050 -0.200 0.000 0.906 79 N CB 1.375 39.783 38.487 -0.133 0.000 1.131 79 N HN 0.313 nan 8.380 nan 0.000 0.509 80 P HA 0.086 nan 4.420 nan 0.000 0.233 80 P C 0.501 177.804 177.300 0.005 0.000 1.167 80 P CA 0.664 63.768 63.100 0.007 0.000 0.770 80 P CB 0.178 31.895 31.700 0.027 0.000 0.837 81 A N 0.523 123.346 122.820 0.004 0.000 5.585 81 A HA -0.289 4.031 4.320 0.000 0.000 0.295 81 A C 2.007 179.570 177.584 -0.035 0.000 1.985 81 A CA 1.680 53.723 52.037 0.010 0.000 0.716 81 A CB -2.180 16.788 19.000 -0.054 0.000 1.237 81 A HN 0.295 nan 8.150 nan 0.000 0.371 82 A N -2.276 120.489 122.820 -0.093 0.000 1.978 82 A HA 0.011 4.331 4.320 0.000 0.000 0.220 82 A C 1.808 179.377 177.584 -0.025 0.000 1.170 82 A CA 2.347 54.371 52.037 -0.021 0.000 0.636 82 A CB -0.888 18.040 19.000 -0.120 0.000 0.810 82 A HN 1.072 nan 8.150 nan 0.000 0.448 83 Y N 0.462 120.762 120.300 0.000 0.000 2.574 83 Y HA -0.152 4.398 4.550 -0.000 0.000 0.294 83 Y C 2.767 178.648 175.900 -0.032 0.000 1.142 83 Y CA 0.366 58.462 58.100 -0.006 0.000 1.314 83 Y CB -0.239 38.208 38.460 -0.021 0.000 0.991 83 Y HN 0.297 nan 8.280 nan 0.000 0.555 84 S N -0.626 115.050 115.700 -0.040 0.000 2.370 84 S HA -0.212 4.258 4.470 0.000 0.000 0.226 84 S C 1.401 175.918 174.600 -0.139 0.000 1.033 84 S CA 1.511 59.608 58.200 -0.173 0.000 1.011 84 S CB -0.348 62.588 63.200 -0.440 0.000 0.852 84 S HN 0.592 nan 8.310 nan 0.000 0.457 85 H N 0.383 119.586 119.070 0.222 0.000 2.544 85 H HA 0.145 4.701 4.556 0.000 0.000 0.269 85 H C 2.244 177.802 175.328 0.383 0.000 0.970 85 H CA 1.623 57.813 56.048 0.236 0.000 1.219 85 H CB -0.287 29.609 29.762 0.223 0.000 1.421 85 H HN 0.628 nan 8.280 nan 0.000 0.555 86 T N -3.506 111.312 114.554 0.441 0.000 2.958 86 T HA 0.122 4.472 4.350 0.000 0.000 0.256 86 T C 0.983 175.797 174.700 0.191 0.000 0.983 86 T CA -0.203 62.120 62.100 0.370 0.000 0.924 86 T CB 0.048 69.078 68.868 0.270 0.000 1.136 86 T HN 0.012 nan 8.240 nan 0.000 0.506 87 S N 1.538 117.330 115.700 0.154 0.000 2.464 87 S HA 0.434 4.904 4.470 0.000 0.000 0.313 87 S C 1.170 175.620 174.600 -0.251 0.000 1.078 87 S CA -0.595 57.558 58.200 -0.078 0.000 1.096 87 S CB 0.333 63.489 63.200 -0.073 0.000 1.032 87 S HN 0.263 nan 8.310 nan 0.000 0.498 88 V N 5.264 124.898 119.914 -0.467 0.000 2.515 88 V HA -0.127 3.993 4.120 0.000 0.000 0.250 88 V C 2.615 178.583 176.094 -0.209 0.000 1.058 88 V CA 2.041 64.070 62.300 -0.451 0.000 1.064 88 V CB -1.057 30.498 31.823 -0.446 0.000 0.675 88 V HN 0.886 nan 8.190 nan 0.000 0.461 89 A N 0.077 122.786 122.820 -0.184 0.000 1.933 89 A HA -0.156 4.164 4.320 0.000 0.000 0.218 89 A C 2.167 179.684 177.584 -0.112 0.000 1.175 89 A CA 1.787 53.742 52.037 -0.137 0.000 0.628 89 A CB -0.468 18.436 19.000 -0.161 0.000 0.814 89 A HN 0.510 nan 8.150 nan 0.000 0.444 90 I N -0.765 119.735 120.570 -0.116 0.000 2.353 90 I HA -0.176 3.994 4.170 0.000 0.000 0.248 90 I C 2.373 178.475 176.117 -0.025 0.000 1.119 90 I CA 0.836 62.092 61.300 -0.074 0.000 1.417 90 I CB -0.200 37.765 38.000 -0.058 0.000 1.078 90 I HN 0.418 nan 8.210 nan 0.000 0.421 91 L N 0.929 122.144 121.223 -0.013 0.000 2.012 91 L HA -0.252 4.088 4.340 0.000 0.000 0.210 91 L C 1.927 178.807 176.870 0.017 0.000 1.073 91 L CA 2.089 56.944 54.840 0.025 0.000 0.748 91 L CB -0.846 41.248 42.059 0.059 0.000 0.891 91 L HN 0.153 nan 8.230 nan 0.000 0.431 92 D N -0.048 120.349 120.400 -0.005 0.000 2.117 92 D HA -0.148 4.492 4.640 0.000 0.000 0.197 92 D C 2.196 178.520 176.300 0.041 0.000 0.987 92 D CA 1.569 55.575 54.000 0.011 0.000 0.829 92 D CB -0.223 40.574 40.800 -0.006 0.000 0.961 92 D HN 0.537 nan 8.370 nan 0.000 0.460 93 A N 0.613 123.458 122.820 0.041 0.000 1.877 93 A HA -0.122 4.198 4.320 0.000 0.000 0.216 93 A C 2.396 180.031 177.584 0.085 0.000 1.186 93 A CA 0.945 53.039 52.037 0.096 0.000 0.620 93 A CB -0.825 18.171 19.000 -0.006 0.000 0.822 93 A HN 0.221 nan 8.150 nan 0.000 0.443 94 L N -0.189 121.062 121.223 0.045 0.000 2.131 94 L HA -0.199 4.141 4.340 0.000 0.000 0.210 94 L C 2.158 179.054 176.870 0.044 0.000 1.092 94 L CA 1.050 55.915 54.840 0.043 0.000 0.759 94 L CB -0.673 41.404 42.059 0.030 0.000 0.903 94 L HN 0.339 nan 8.230 nan 0.000 0.435 95 N N -0.284 118.441 118.700 0.042 0.000 2.205 95 N HA -0.162 4.578 4.740 0.000 0.000 0.186 95 N C 1.962 177.491 175.510 0.033 0.000 1.015 95 N CA 1.885 54.957 53.050 0.036 0.000 0.862 95 N CB -0.427 38.080 38.487 0.033 0.000 0.986 95 N HN 0.462 nan 8.380 nan 0.000 0.429 96 T N -2.734 111.845 114.554 0.041 0.000 3.035 96 T HA -0.026 4.324 4.350 0.000 0.000 0.268 96 T C 1.324 176.041 174.700 0.028 0.000 1.109 96 T CA 0.351 62.466 62.100 0.026 0.000 1.119 96 T CB -0.706 68.170 68.868 0.013 0.000 0.900 96 T HN 0.105 nan 8.240 nan 0.000 0.503 97 C N 3.679 123.004 119.300 0.041 0.000 3.247 97 C HA 0.250 4.710 4.460 0.000 0.000 0.573 97 C C 0.340 175.348 174.990 0.030 0.000 1.106 97 C CA -1.611 57.431 59.018 0.039 0.000 1.209 97 C CB -2.283 25.485 27.740 0.046 0.000 1.460 97 C HN 0.484 nan 8.230 nan 0.000 0.634 98 D N 1.190 121.603 120.400 0.023 0.000 2.520 98 D HA 0.213 4.853 4.640 0.000 0.000 0.243 98 D C 1.337 177.648 176.300 0.019 0.000 1.160 98 D CA 1.731 55.742 54.000 0.018 0.000 0.877 98 D CB 0.643 41.451 40.800 0.013 0.000 1.150 98 D HN 0.751 nan 8.370 nan 0.000 0.494 99 G N 1.939 110.750 108.800 0.018 0.000 2.184 99 G HA2 -0.310 3.651 3.960 0.000 0.000 0.264 99 G HA3 -0.310 3.651 3.960 0.000 0.000 0.264 99 G C 0.277 175.189 174.900 0.020 0.000 0.975 99 G CA 0.153 45.263 45.100 0.017 0.000 0.642 99 G HN 0.481 nan 8.290 nan 0.000 0.536 100 L N 2.527 123.765 121.223 0.025 0.000 2.290 100 L HA 0.629 4.969 4.340 0.000 0.000 0.284 100 L C -1.803 175.081 176.870 0.024 0.000 1.078 100 L CA -2.257 52.600 54.840 0.029 0.000 0.815 100 L CB 0.613 42.694 42.059 0.037 0.000 1.162 100 L HN -0.078 nan 8.230 nan 0.000 0.435 101 P HA 0.162 nan 4.420 nan 0.000 0.271 101 P C -1.300 176.010 177.300 0.016 0.000 1.220 101 P CA -0.023 63.087 63.100 0.016 0.000 0.768 101 P CB 0.844 32.550 31.700 0.012 0.000 0.848 102 V N 4.714 124.635 119.914 0.012 0.000 2.577 102 V HA 0.354 4.474 4.120 0.000 0.000 0.303 102 V C -0.163 175.930 176.094 -0.001 0.000 1.042 102 V CA -0.651 61.653 62.300 0.006 0.000 0.872 102 V CB 2.434 34.262 31.823 0.008 0.000 0.998 102 V HN 0.208 nan 8.190 nan 0.000 0.423 103 V N 3.810 123.717 119.914 -0.011 0.000 2.483 103 V HA 0.452 4.572 4.120 0.000 0.000 0.297 103 V C -0.110 175.946 176.094 -0.063 0.000 1.027 103 V CA -0.650 61.636 62.300 -0.022 0.000 0.855 103 V CB 1.850 33.668 31.823 -0.008 0.000 0.995 103 V HN 0.964 nan 8.190 nan 0.000 0.424 104 E N 3.717 123.873 120.200 -0.073 0.000 2.249 104 E HA 0.623 4.973 4.350 0.000 0.000 0.280 104 E C -1.521 174.943 176.600 -0.226 0.000 1.016 104 E CA -0.373 55.937 56.400 -0.149 0.000 0.830 104 E CB 1.768 31.410 29.700 -0.096 0.000 1.081 104 E HN 0.489 nan 8.360 nan 0.000 0.395 105 V N 4.990 124.662 119.914 -0.403 0.000 2.656 105 V HA 0.309 4.429 4.120 0.000 0.000 0.307 105 V C -0.839 174.877 176.094 -0.629 0.000 1.051 105 V CA -0.851 61.181 62.300 -0.448 0.000 0.893 105 V CB 1.859 33.316 31.823 -0.609 0.000 0.999 105 V HN 0.705 nan 8.190 nan 0.000 0.426 106 H N 4.628 123.644 119.070 -0.089 0.000 2.658 106 H HA 0.479 5.035 4.556 0.000 0.000 0.337 106 H C 0.734 176.075 175.328 0.022 0.000 1.009 106 H CA -0.490 55.550 56.048 -0.015 0.000 1.231 106 H CB 2.331 32.096 29.762 0.004 0.000 1.508 106 H HN 0.521 nan 8.280 nan 0.000 0.517 107 I N 1.367 122.052 120.570 0.192 0.000 2.226 107 I HA -0.204 3.966 4.170 0.000 0.000 0.245 107 I C 1.368 177.554 176.117 0.115 0.000 1.100 107 I CA 1.036 62.451 61.300 0.193 0.000 1.374 107 I CB 0.071 38.279 38.000 0.347 0.000 1.057 107 I HN 0.388 nan 8.210 nan 0.000 0.413 108 S N 0.854 116.603 115.700 0.082 0.000 2.632 108 S HA 0.162 4.632 4.470 0.000 0.000 0.271 108 S C 0.142 174.735 174.600 -0.012 0.000 1.260 108 S CA -0.760 57.404 58.200 -0.059 0.000 1.010 108 S CB 1.241 64.309 63.200 -0.221 0.000 0.965 108 S HN 0.207 nan 8.310 nan 0.000 0.534 109 N N 1.587 120.260 118.700 -0.044 0.000 2.555 109 N HA 0.125 4.865 4.740 0.000 0.000 0.244 109 N C 1.133 176.571 175.510 -0.120 0.000 1.114 109 N CA -0.797 52.235 53.050 -0.030 0.000 0.963 109 N CB -0.418 38.073 38.487 0.007 0.000 1.276 109 N HN 0.782 nan 8.380 nan 0.000 0.510 110 I N 0.172 120.594 120.570 -0.247 0.000 2.530 110 I HA -0.201 3.969 4.170 0.000 0.000 0.257 110 I C 0.991 176.884 176.117 -0.373 0.000 1.179 110 I CA 1.140 62.234 61.300 -0.344 0.000 1.440 110 I CB -0.319 37.403 38.000 -0.463 0.000 1.087 110 I HN 0.342 nan 8.210 nan 0.000 0.440 111 H N 1.469 120.454 119.070 -0.141 0.000 2.524 111 H HA 0.020 4.576 4.556 -0.000 0.000 0.282 111 H C 1.379 176.542 175.328 -0.275 0.000 1.016 111 H CA 0.995 56.857 56.048 -0.309 0.000 1.270 111 H CB -0.123 29.492 29.762 -0.244 0.000 1.394 111 H HN 0.661 nan 8.280 nan 0.000 0.568 112 Q N 0.379 120.145 119.800 -0.057 0.000 2.319 112 Q HA 0.131 4.471 4.340 0.000 0.000 0.202 112 Q C 0.719 176.707 176.000 -0.019 0.000 0.896 112 Q CA -0.042 55.740 55.803 -0.034 0.000 0.942 112 Q CB 0.916 29.634 28.738 -0.034 0.000 1.083 112 Q HN 0.358 nan 8.270 nan 0.000 0.510 113 R N 0.448 120.938 120.500 -0.018 0.000 2.748 113 R HA 0.272 4.612 4.340 0.000 0.000 0.220 113 R C -0.260 175.964 176.300 -0.127 0.000 1.404 113 R CA -0.865 55.181 56.100 -0.091 0.000 1.039 113 R CB 0.382 30.580 30.300 -0.170 0.000 1.904 113 R HN -0.027 nan 8.270 nan 0.000 0.529 114 E N 1.608 121.577 120.200 -0.384 0.000 2.437 114 E HA -0.029 4.321 4.350 0.000 0.000 0.263 114 E C -1.854 174.243 176.600 -0.838 0.000 1.030 114 E CA -0.782 55.272 56.400 -0.577 0.000 0.934 114 E CB 0.130 29.276 29.700 -0.925 0.000 0.943 114 E HN 0.257 nan 8.360 nan 0.000 0.444 115 P HA -0.177 nan 4.420 nan 0.000 0.218 115 P C 0.750 177.618 177.300 -0.720 0.000 1.148 115 P CA 1.035 63.490 63.100 -1.075 0.000 0.822 115 P CB -0.048 31.383 31.700 -0.448 0.000 0.784 116 F N -0.671 119.053 119.950 -0.377 0.000 2.451 116 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 116 F C 1.657 177.193 175.800 -0.439 0.000 1.101 116 F CA 0.679 58.511 58.000 -0.280 0.000 1.436 116 F CB -1.285 37.609 39.000 -0.176 0.000 1.074 116 F HN -0.213 nan 8.300 nan 0.000 0.553 117 R N -0.318 119.675 120.500 -0.845 0.000 2.297 117 R HA 0.077 4.417 4.340 0.000 0.000 0.197 117 R C 1.455 177.532 176.300 -0.371 0.000 0.943 117 R CA 0.621 56.142 56.100 -0.966 0.000 1.038 117 R CB -0.647 29.213 30.300 -0.732 0.000 0.957 117 R HN 0.541 nan 8.270 nan 0.000 0.484 118 H N -1.074 117.834 119.070 -0.269 0.000 2.495 118 H HA -0.020 4.536 4.556 0.000 0.000 0.287 118 H C 0.600 175.943 175.328 0.024 0.000 1.033 118 H CA 0.281 56.262 56.048 -0.112 0.000 1.307 118 H CB 0.222 29.975 29.762 -0.015 0.000 1.401 118 H HN 0.134 nan 8.280 nan 0.000 0.555 119 H N 0.565 119.691 119.070 0.094 0.000 2.457 119 H HA 0.306 4.862 4.556 0.000 0.000 0.335 119 H C -0.989 174.416 175.328 0.128 0.000 1.115 119 H CA -0.350 55.734 56.048 0.060 0.000 1.219 119 H CB 1.839 31.577 29.762 -0.041 0.000 1.471 119 H HN 0.037 nan 8.280 nan 0.000 0.491 120 S N 4.310 119.621 115.700 -0.648 0.000 2.561 120 S HA 0.194 4.664 4.470 0.000 0.000 0.303 120 S C 0.124 174.311 174.600 -0.687 0.000 1.110 120 S CA -0.642 57.277 58.200 -0.469 0.000 1.034 120 S CB 0.602 63.725 63.200 -0.127 0.000 1.010 120 S HN 0.640 nan 8.310 nan 0.000 0.482 121 Y N 3.148 123.259 120.300 -0.316 0.000 2.293 121 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 121 Y C 2.312 178.184 175.900 -0.046 0.000 1.137 121 Y CA 1.114 59.165 58.100 -0.082 0.000 1.202 121 Y CB -0.048 38.445 38.460 0.054 0.000 0.990 121 Y HN 0.586 nan 8.280 nan 0.000 0.537 122 V N -1.187 118.782 119.914 0.093 0.000 2.515 122 V HA -0.262 3.858 4.120 0.000 0.000 0.250 122 V C 2.036 178.154 176.094 0.041 0.000 1.058 122 V CA 2.002 64.339 62.300 0.062 0.000 1.064 122 V CB -0.635 31.211 31.823 0.039 0.000 0.675 122 V HN 0.333 nan 8.190 nan 0.000 0.461 123 S N -0.659 115.052 115.700 0.018 0.000 2.447 123 S HA -0.240 4.230 4.470 0.000 0.000 0.233 123 S C 1.911 176.533 174.600 0.035 0.000 1.006 123 S CA 1.024 59.240 58.200 0.026 0.000 0.957 123 S CB -0.256 62.956 63.200 0.019 0.000 0.773 123 S HN 0.614 nan 8.310 nan 0.000 0.507 124 Q N 0.305 120.135 119.800 0.050 0.000 2.291 124 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 124 Q C 2.193 178.229 176.000 0.060 0.000 0.970 124 Q CA 0.954 56.799 55.803 0.070 0.000 0.876 124 Q CB 0.096 28.902 28.738 0.114 0.000 0.935 124 Q HN 0.303 nan 8.270 nan 0.000 0.455 125 R N -0.450 120.081 120.500 0.053 0.000 2.225 125 R HA 0.325 4.665 4.340 0.000 0.000 0.194 125 R C -0.230 176.089 176.300 0.031 0.000 0.949 125 R CA 0.680 56.806 56.100 0.042 0.000 1.088 125 R CB -0.185 30.141 30.300 0.043 0.000 1.106 125 R HN 0.044 nan 8.270 nan 0.000 0.566 126 A N 1.834 124.670 122.820 0.027 0.000 2.584 126 A HA -0.020 4.300 4.320 0.000 0.000 0.239 126 A C 0.266 177.861 177.584 0.018 0.000 1.043 126 A CA 0.554 52.601 52.037 0.017 0.000 0.756 126 A CB 0.017 19.022 19.000 0.009 0.000 0.963 126 A HN 0.518 nan 8.150 nan 0.000 0.511 127 D N 1.977 122.385 120.400 0.013 0.000 2.084 127 D HA -0.026 4.614 4.640 0.000 0.000 0.194 127 D C 1.072 177.378 176.300 0.011 0.000 0.990 127 D CA 2.073 56.080 54.000 0.012 0.000 0.826 127 D CB 0.021 40.827 40.800 0.009 0.000 0.971 127 D HN 0.700 nan 8.370 nan 0.000 0.453 128 G N -0.542 108.264 108.800 0.010 0.000 2.533 128 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 128 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 128 G C -1.295 173.615 174.900 0.016 0.000 1.263 128 G CA -0.371 44.736 45.100 0.013 0.000 0.964 128 G HN -0.024 nan 8.290 nan 0.000 0.479 129 V N 0.793 120.725 119.914 0.031 0.000 2.525 129 V HA 0.481 4.601 4.120 0.000 0.000 0.299 129 V C -0.545 175.592 176.094 0.072 0.000 1.034 129 V CA -0.698 61.632 62.300 0.050 0.000 0.863 129 V CB 1.651 33.526 31.823 0.087 0.000 0.999 129 V HN 0.578 nan 8.190 nan 0.000 0.423 130 V N 3.951 123.905 119.914 0.066 0.000 2.378 130 V HA 0.882 5.002 4.120 0.000 0.000 0.288 130 V C 0.234 176.401 176.094 0.121 0.000 1.016 130 V CA -0.300 62.062 62.300 0.103 0.000 0.840 130 V CB 1.569 33.469 31.823 0.127 0.000 0.994 130 V HN 1.022 nan 8.190 nan 0.000 0.431 131 A N 3.250 126.167 122.820 0.161 0.000 2.393 131 A HA 0.797 5.117 4.320 0.000 0.000 0.306 131 A C 0.825 178.491 177.584 0.136 0.000 1.050 131 A CA 0.009 52.153 52.037 0.178 0.000 0.724 131 A CB 1.571 20.693 19.000 0.203 0.000 1.248 131 A HN 1.971 nan 8.150 nan 0.000 0.424 132 G N -0.108 108.756 108.800 0.107 0.000 2.148 132 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 132 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 132 G C 0.667 175.616 174.900 0.082 0.000 0.981 132 G CA 0.480 45.624 45.100 0.073 0.000 0.670 132 G HN 1.224 nan 8.290 nan 0.000 0.528 133 C N 1.353 120.713 119.300 0.101 0.000 2.525 133 C HA 0.597 5.057 4.460 0.000 0.000 0.313 133 C C 2.078 177.088 174.990 0.034 0.000 1.311 133 C CA 0.314 59.393 59.018 0.101 0.000 1.725 133 C CB -1.565 26.296 27.740 0.201 0.000 1.926 133 C HN 1.875 nan 8.230 nan 0.000 0.595 134 G N 1.371 110.201 108.800 0.051 0.000 2.601 134 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 134 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 134 G C 0.809 175.767 174.900 0.097 0.000 1.289 134 G CA 0.579 45.718 45.100 0.065 0.000 0.920 134 G HN 0.996 nan 8.290 nan 0.000 0.571 135 V N -1.842 118.141 119.914 0.116 0.000 2.970 135 V HA 0.018 4.138 4.120 0.000 0.000 0.260 135 V C 2.438 178.596 176.094 0.107 0.000 1.100 135 V CA 2.815 65.233 62.300 0.195 0.000 1.122 135 V CB -0.432 31.442 31.823 0.086 0.000 0.721 135 V HN 0.853 nan 8.190 nan 0.000 0.483 136 Q N 1.342 121.098 119.800 -0.074 0.000 2.291 136 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 136 Q C 2.145 177.778 176.000 -0.612 0.000 0.976 136 Q CA 1.722 57.332 55.803 -0.321 0.000 0.875 136 Q CB -0.578 27.930 28.738 -0.384 0.000 0.927 136 Q HN 0.732 nan 8.270 nan 0.000 0.450 137 G N -0.378 108.222 108.800 -0.332 0.000 2.450 137 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 137 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 137 G C 0.731 175.565 174.900 -0.109 0.000 1.130 137 G CA 0.808 45.779 45.100 -0.214 0.000 0.760 137 G HN 0.413 nan 8.290 nan 0.000 0.557 138 Y N 0.297 120.548 120.300 -0.081 0.000 2.242 138 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 138 Y C 2.964 178.865 175.900 0.003 0.000 1.137 138 Y CA 0.710 58.808 58.100 -0.003 0.000 1.181 138 Y CB -0.389 38.099 38.460 0.047 0.000 0.989 138 Y HN 0.057 nan 8.280 nan 0.000 0.527 139 V N -0.393 119.571 119.914 0.085 0.000 2.343 139 V HA -0.307 3.813 4.120 0.000 0.000 0.247 139 V C 2.076 178.274 176.094 0.174 0.000 1.051 139 V CA 1.743 64.085 62.300 0.070 0.000 1.036 139 V CB -0.893 30.916 31.823 -0.023 0.000 0.654 139 V HN 0.391 nan 8.190 nan 0.000 0.451 140 F N 0.971 120.967 119.950 0.076 0.000 2.095 140 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 140 F C 2.561 178.376 175.800 0.025 0.000 1.104 140 F CA 0.979 59.005 58.000 0.043 0.000 1.232 140 F CB -0.941 38.077 39.000 0.030 0.000 0.987 140 F HN 0.300 nan 8.300 nan 0.000 0.475 141 G N 0.363 109.278 108.800 0.191 0.000 2.476 141 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 141 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 141 G C 1.673 176.625 174.900 0.086 0.000 1.164 141 G CA 1.221 46.378 45.100 0.095 0.000 0.768 141 G HN 0.219 nan 8.290 nan 0.000 0.560 142 V N 0.955 120.934 119.914 0.110 0.000 2.332 142 V HA -0.207 3.913 4.120 0.000 0.000 0.248 142 V C 2.740 178.850 176.094 0.027 0.000 1.055 142 V CA 2.330 64.681 62.300 0.084 0.000 1.038 142 V CB -0.534 31.361 31.823 0.121 0.000 0.651 142 V HN 0.512 nan 8.190 nan 0.000 0.450 143 E N -0.154 120.087 120.200 0.068 0.000 2.110 143 E HA -0.269 4.081 4.350 0.000 0.000 0.193 143 E C 2.391 178.964 176.600 -0.045 0.000 0.988 143 E CA 1.236 57.637 56.400 0.002 0.000 0.804 143 E CB -0.197 29.580 29.700 0.128 0.000 0.745 143 E HN 0.341 nan 8.360 nan 0.000 0.458 144 R N 1.212 121.719 120.500 0.011 0.000 2.075 144 R HA -0.093 4.247 4.340 0.000 0.000 0.232 144 R C 2.098 178.382 176.300 -0.027 0.000 1.126 144 R CA 0.994 57.089 56.100 -0.008 0.000 0.963 144 R CB -0.378 29.930 30.300 0.014 0.000 0.858 144 R HN 0.096 nan 8.270 nan 0.000 0.435 145 I N 0.833 121.391 120.570 -0.020 0.000 2.226 145 I HA -0.182 3.988 4.170 0.000 0.000 0.245 145 I C 2.206 178.288 176.117 -0.059 0.000 1.100 145 I CA 1.572 62.859 61.300 -0.022 0.000 1.374 145 I CB -1.567 36.434 38.000 0.001 0.000 1.057 145 I HN 0.273 nan 8.210 nan 0.000 0.413 146 A N 0.996 123.736 122.820 -0.132 0.000 1.883 146 A HA -0.167 4.153 4.320 0.000 0.000 0.217 146 A C 2.582 180.076 177.584 -0.149 0.000 1.186 146 A CA 2.260 54.161 52.037 -0.227 0.000 0.624 146 A CB -0.848 17.762 19.000 -0.649 0.000 0.822 146 A HN 0.422 nan 8.150 nan 0.000 0.444 147 A N -0.554 122.194 122.820 -0.120 0.000 1.933 147 A HA 0.008 4.328 4.320 0.000 0.000 0.218 147 A C 2.178 179.743 177.584 -0.032 0.000 1.175 147 A CA 1.478 53.481 52.037 -0.057 0.000 0.628 147 A CB -0.521 18.455 19.000 -0.039 0.000 0.814 147 A HN 0.476 nan 8.150 nan 0.000 0.444 148 L N -1.052 120.154 121.223 -0.028 0.000 2.072 148 L HA -0.098 4.242 4.340 0.000 0.000 0.205 148 L C 3.053 179.918 176.870 -0.008 0.000 1.079 148 L CA 0.902 55.734 54.840 -0.013 0.000 0.752 148 L CB -0.505 41.550 42.059 -0.007 0.000 0.906 148 L HN 0.413 nan 8.230 nan 0.000 0.436 149 A N 0.340 123.152 122.820 -0.013 0.000 1.972 149 A HA 0.024 4.344 4.320 0.000 0.000 0.219 149 A C 1.619 179.202 177.584 -0.002 0.000 1.169 149 A CA 1.090 53.124 52.037 -0.004 0.000 0.635 149 A CB -1.127 17.871 19.000 -0.004 0.000 0.810 149 A HN 0.377 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.796 108.800 -0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.102 45.100 0.003 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925