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 3boy_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.819 174.700 0.198 0.000 1.109 2 T CA 0.000 62.189 62.100 0.149 0.000 1.349 2 T CB 0.000 68.902 68.868 0.057 0.000 0.612 3 L N 3.089 124.338 121.223 0.043 0.000 2.462 3 L HA 0.231 4.563 4.340 -0.014 0.000 0.272 3 L C 0.796 177.634 176.870 -0.054 0.000 1.166 3 L CA -0.262 54.474 54.840 -0.173 0.000 0.880 3 L CB 0.104 42.028 42.059 -0.224 0.000 1.142 3 L HN 0.696 nan 8.230 nan 0.000 0.473 4 H N 3.979 122.979 119.070 -0.115 0.000 2.899 4 H HA -0.006 4.541 4.556 -0.014 0.000 0.303 4 H C 0.973 176.280 175.328 -0.036 0.000 1.042 4 H CA -0.048 55.975 56.048 -0.043 0.000 1.479 4 H CB 0.734 30.485 29.762 -0.017 0.000 1.493 4 H HN 0.452 nan 8.280 nan 0.000 0.534 5 K N 3.603 124.011 120.400 0.013 0.000 2.152 5 K HA -0.170 4.142 4.320 -0.014 0.000 0.206 5 K C 0.538 177.227 176.600 0.148 0.000 1.048 5 K CA 1.568 57.885 56.287 0.050 0.000 0.933 5 K CB 0.210 32.698 32.500 -0.020 0.000 0.721 5 K HN 0.783 nan 8.250 nan 0.000 0.447 6 E N -0.450 119.958 120.200 0.348 0.000 2.465 6 E HA 0.026 4.367 4.350 -0.014 0.000 0.191 6 E C 0.451 177.159 176.600 0.179 0.000 1.053 6 E CA 0.025 56.560 56.400 0.224 0.000 0.869 6 E CB 0.368 30.199 29.700 0.218 0.000 0.977 6 E HN 0.120 nan 8.360 nan 0.000 0.483 7 R N 0.651 121.268 120.500 0.196 0.000 2.642 7 R HA 0.211 4.543 4.340 -0.014 0.000 0.435 7 R C -0.255 176.161 176.300 0.193 0.000 1.046 7 R CA -0.271 55.990 56.100 0.269 0.000 1.103 7 R CB 0.651 31.032 30.300 0.135 0.000 1.425 7 R HN -0.139 nan 8.270 nan 0.000 0.586 8 R N 1.511 122.039 120.500 0.047 0.000 2.459 8 R HA 0.075 4.407 4.340 -0.014 0.000 0.301 8 R C 1.345 177.577 176.300 -0.113 0.000 1.286 8 R CA -0.012 56.060 56.100 -0.047 0.000 1.046 8 R CB 0.064 30.334 30.300 -0.050 0.000 1.071 8 R HN 0.264 nan 8.270 nan 0.000 0.512 9 I N 1.890 122.397 120.570 -0.106 0.000 2.248 9 I HA -0.268 3.893 4.170 -0.014 0.000 0.248 9 I C 1.900 177.913 176.117 -0.174 0.000 1.107 9 I CA 1.884 63.049 61.300 -0.224 0.000 1.373 9 I CB -0.020 37.987 38.000 0.012 0.000 1.055 9 I HN 0.722 nan 8.210 nan 0.000 0.418 10 G N 0.283 109.030 108.800 -0.088 0.000 2.414 10 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.215 10 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.215 10 G C 1.735 176.609 174.900 -0.044 0.000 1.188 10 G CA 0.768 45.841 45.100 -0.044 0.000 0.783 10 G HN 0.382 nan 8.290 nan 0.000 0.537 11 R N 0.054 120.522 120.500 -0.053 0.000 2.091 11 R HA 0.029 4.361 4.340 -0.014 0.000 0.238 11 R C 2.546 178.797 176.300 -0.082 0.000 1.136 11 R CA 1.196 57.269 56.100 -0.045 0.000 0.959 11 R CB -0.403 29.868 30.300 -0.047 0.000 0.856 11 R HN 0.389 nan 8.270 nan 0.000 0.437 12 L N 0.739 121.869 121.223 -0.154 0.000 2.046 12 L HA -0.168 4.164 4.340 -0.014 0.000 0.208 12 L C 2.737 179.488 176.870 -0.197 0.000 1.077 12 L CA 1.654 56.362 54.840 -0.220 0.000 0.747 12 L CB -0.525 41.295 42.059 -0.398 0.000 0.896 12 L HN 0.385 nan 8.230 nan 0.000 0.432 13 S N -0.876 114.714 115.700 -0.182 0.000 2.402 13 S HA -0.118 4.344 4.470 -0.014 0.000 0.229 13 S C 1.888 176.457 174.600 -0.051 0.000 1.021 13 S CA 1.111 59.239 58.200 -0.120 0.000 0.974 13 S CB -0.682 62.463 63.200 -0.093 0.000 0.800 13 S HN 0.170 nan 8.310 nan 0.000 0.484 14 V N 2.081 121.988 119.914 -0.012 0.000 2.323 14 V HA -0.033 4.079 4.120 -0.014 0.000 0.244 14 V C 2.575 178.678 176.094 0.016 0.000 1.041 14 V CA 1.555 63.897 62.300 0.069 0.000 1.025 14 V CB -0.859 31.081 31.823 0.195 0.000 0.656 14 V HN 0.438 nan 8.190 nan 0.000 0.451 15 L N -0.600 120.606 121.223 -0.029 0.000 2.042 15 L HA -0.214 4.118 4.340 -0.014 0.000 0.210 15 L C 2.470 179.307 176.870 -0.055 0.000 1.076 15 L CA 1.357 56.166 54.840 -0.051 0.000 0.749 15 L CB -0.614 41.407 42.059 -0.063 0.000 0.893 15 L HN 0.342 nan 8.230 nan 0.000 0.432 16 L N -0.558 120.628 121.223 -0.063 0.000 2.046 16 L HA -0.214 4.117 4.340 -0.014 0.000 0.208 16 L C 2.286 179.131 176.870 -0.041 0.000 1.077 16 L CA 1.595 56.399 54.840 -0.060 0.000 0.747 16 L CB -0.459 41.554 42.059 -0.077 0.000 0.896 16 L HN 0.097 nan 8.230 nan 0.000 0.432 17 L N -0.795 120.414 121.223 -0.023 0.000 2.056 17 L HA -0.128 4.204 4.340 -0.014 0.000 0.207 17 L C 2.075 178.934 176.870 -0.018 0.000 1.078 17 L CA 1.807 56.650 54.840 0.004 0.000 0.749 17 L CB -0.559 41.533 42.059 0.054 0.000 0.901 17 L HN 0.289 nan 8.230 nan 0.000 0.433 18 L N -1.219 119.965 121.223 -0.065 0.000 2.592 18 L HA 0.085 4.417 4.340 -0.014 0.000 0.227 18 L C 0.243 177.057 176.870 -0.094 0.000 1.127 18 L CA -0.142 54.613 54.840 -0.141 0.000 0.884 18 L CB -0.423 41.514 42.059 -0.203 0.000 1.065 18 L HN 0.259 nan 8.230 nan 0.000 0.457 19 N N 0.780 119.444 118.700 -0.060 0.000 2.499 19 N HA 0.168 4.899 4.740 -0.014 0.000 0.281 19 N C -0.243 175.249 175.510 -0.030 0.000 1.098 19 N CA -0.160 52.862 53.050 -0.045 0.000 0.979 19 N CB 0.883 39.345 38.487 -0.042 0.000 1.121 19 N HN 0.100 nan 8.380 nan 0.000 0.466 20 E N 0.992 121.178 120.200 -0.024 0.000 3.646 20 E HA 0.237 4.579 4.350 -0.014 0.000 0.211 20 E C -1.015 175.577 176.600 -0.013 0.000 1.034 20 E CA -0.387 56.005 56.400 -0.013 0.000 1.341 20 E CB 0.880 30.577 29.700 -0.004 0.000 1.202 20 E HN 0.562 nan 8.360 nan 0.000 0.447 21 A N 0.725 123.536 122.820 -0.016 0.000 2.310 21 A HA 0.273 4.585 4.320 -0.014 0.000 0.299 21 A C 0.927 178.504 177.584 -0.012 0.000 1.147 21 A CA -0.396 51.633 52.037 -0.013 0.000 0.818 21 A CB 1.025 20.016 19.000 -0.014 0.000 1.096 21 A HN 0.272 nan 8.150 nan 0.000 0.495 22 E N 1.335 121.529 120.200 -0.009 0.000 2.008 22 E HA -0.107 4.234 4.350 -0.014 0.000 0.191 22 E C 0.588 177.183 176.600 -0.008 0.000 0.986 22 E CA 1.535 57.930 56.400 -0.008 0.000 0.807 22 E CB -0.021 29.676 29.700 -0.006 0.000 0.766 22 E HN 0.764 nan 8.360 nan 0.000 0.450 23 E N 0.536 120.732 120.200 -0.007 0.000 1.893 23 E HA 0.126 4.467 4.350 -0.014 0.000 0.269 23 E C -0.046 176.550 176.600 -0.007 0.000 1.129 23 E CA -0.040 56.357 56.400 -0.006 0.000 0.904 23 E CB 1.526 31.224 29.700 -0.004 0.000 1.077 23 E HN 0.002 nan 8.360 nan 0.000 0.407 24 S N 2.163 117.858 115.700 -0.008 0.000 2.694 24 S HA -0.010 4.452 4.470 -0.014 0.000 0.225 24 S C 0.475 175.070 174.600 -0.007 0.000 1.012 24 S CA 0.919 59.113 58.200 -0.010 0.000 0.896 24 S CB 0.045 63.236 63.200 -0.015 0.000 0.838 24 S HN 0.706 nan 8.310 nan 0.000 0.604 25 T N 2.240 116.790 114.554 -0.006 0.000 4.210 25 T HA -0.209 4.133 4.350 -0.014 0.000 0.329 25 T C 0.581 175.281 174.700 0.000 0.000 0.793 25 T CA 1.294 63.394 62.100 -0.001 0.000 1.935 25 T CB -2.003 66.867 68.868 0.003 0.000 1.918 25 T HN 0.571 nan 8.240 nan 0.000 0.875 26 Q N 0.328 120.123 119.800 -0.008 0.000 2.170 26 Q HA 0.074 4.406 4.340 -0.014 0.000 0.203 26 Q C 2.330 178.325 176.000 -0.008 0.000 0.976 26 Q CA 1.482 57.276 55.803 -0.014 0.000 0.858 26 Q CB -0.521 28.200 28.738 -0.029 0.000 0.907 26 Q HN 0.581 nan 8.270 nan 0.000 0.433 27 V N 1.272 121.183 119.914 -0.005 0.000 2.343 27 V HA -0.258 3.853 4.120 -0.014 0.000 0.247 27 V C 2.244 178.356 176.094 0.031 0.000 1.051 27 V CA 2.011 64.316 62.300 0.009 0.000 1.036 27 V CB -0.582 31.244 31.823 0.005 0.000 0.654 27 V HN 0.390 nan 8.190 nan 0.000 0.451 28 E N -0.096 120.119 120.200 0.025 0.000 2.058 28 E HA -0.295 4.046 4.350 -0.014 0.000 0.194 28 E C 2.326 178.954 176.600 0.046 0.000 0.997 28 E CA 1.728 58.147 56.400 0.033 0.000 0.801 28 E CB -0.098 29.615 29.700 0.022 0.000 0.746 28 E HN 0.720 nan 8.360 nan 0.000 0.450 29 E N 0.590 120.816 120.200 0.042 0.000 2.077 29 E HA -0.195 4.147 4.350 -0.014 0.000 0.193 29 E C 2.320 178.981 176.600 0.102 0.000 0.989 29 E CA 0.715 57.148 56.400 0.056 0.000 0.800 29 E CB -0.020 29.703 29.700 0.038 0.000 0.746 29 E HN 0.176 nan 8.360 nan 0.000 0.452 30 L N 0.638 121.923 121.223 0.103 0.000 2.017 30 L HA -0.201 4.130 4.340 -0.014 0.000 0.208 30 L C 2.478 179.527 176.870 0.298 0.000 1.073 30 L CA 1.572 56.534 54.840 0.203 0.000 0.745 30 L CB -0.351 41.735 42.059 0.045 0.000 0.894 30 L HN 0.167 nan 8.230 nan 0.000 0.432 31 E N -0.396 119.909 120.200 0.174 0.000 2.153 31 E HA -0.241 4.100 4.350 -0.014 0.000 0.194 31 E C 2.204 178.863 176.600 0.098 0.000 0.988 31 E CA 0.731 57.214 56.400 0.138 0.000 0.811 31 E CB -0.055 29.699 29.700 0.090 0.000 0.746 31 E HN 0.292 nan 8.360 nan 0.000 0.466 32 R N 0.769 121.322 120.500 0.089 0.000 2.280 32 R HA -0.085 4.246 4.340 -0.014 0.000 0.207 32 R C 0.497 176.831 176.300 0.056 0.000 1.043 32 R CA 0.878 57.013 56.100 0.058 0.000 1.006 32 R CB 0.348 30.677 30.300 0.048 0.000 0.885 32 R HN 0.006 nan 8.270 nan 0.000 0.467 33 D N -1.020 119.442 120.400 0.104 0.000 2.368 33 D HA 0.169 4.800 4.640 -0.014 0.000 0.218 33 D C 0.718 176.949 176.300 -0.115 0.000 1.112 33 D CA 0.781 54.813 54.000 0.054 0.000 0.834 33 D CB 1.101 42.010 40.800 0.182 0.000 0.953 33 D HN 0.420 nan 8.370 nan 0.000 0.505 34 G N 0.455 109.212 108.800 -0.072 0.000 2.175 34 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.244 34 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.244 34 G C -0.073 174.728 174.900 -0.165 0.000 0.982 34 G CA -0.468 44.541 45.100 -0.152 0.000 0.641 34 G HN 0.187 nan 8.290 nan 0.000 0.527 35 W N 1.379 122.685 121.300 0.010 0.000 2.202 35 W HA 0.640 5.293 4.660 -0.012 0.000 0.332 35 W C 0.685 177.219 176.519 0.024 0.000 1.263 35 W CA -0.479 56.878 57.345 0.019 0.000 1.223 35 W CB 0.695 30.164 29.460 0.015 0.000 1.128 35 W HN -0.198 nan 8.180 nan 0.000 0.573 36 K N 2.396 122.976 120.400 0.301 0.000 2.185 36 K HA 0.588 4.899 4.320 -0.014 0.000 0.269 36 K C -0.913 175.802 176.600 0.190 0.000 0.987 36 K CA -0.786 55.617 56.287 0.192 0.000 0.865 36 K CB 1.631 34.215 32.500 0.140 0.000 1.090 36 K HN 0.266 nan 8.250 nan 0.000 0.450 37 V N 1.462 121.455 119.914 0.132 0.000 2.841 37 V HA 0.443 4.555 4.120 -0.014 0.000 0.310 37 V C -0.861 175.277 176.094 0.074 0.000 1.090 37 V CA -1.004 61.352 62.300 0.093 0.000 0.930 37 V CB 2.239 34.101 31.823 0.066 0.000 1.014 37 V HN 0.975 nan 8.190 nan 0.000 0.425 38 C N 5.784 125.125 119.300 0.068 0.000 2.811 38 C HA 0.810 5.262 4.460 -0.014 0.000 0.352 38 C C -1.456 173.557 174.990 0.039 0.000 1.098 38 C CA -0.346 58.716 59.018 0.073 0.000 1.295 38 C CB 0.203 28.019 27.740 0.127 0.000 1.758 38 C HN 0.906 nan 8.230 nan 0.000 0.488 39 L N 5.365 126.558 121.223 -0.051 0.000 2.354 39 L HA 0.957 5.288 4.340 -0.014 0.000 0.269 39 L C 0.654 177.255 176.870 -0.448 0.000 1.005 39 L CA 0.091 54.804 54.840 -0.212 0.000 0.819 39 L CB 2.219 44.183 42.059 -0.158 0.000 1.311 39 L HN 0.997 nan 8.230 nan 0.000 0.423 40 G N 1.221 109.390 108.800 -1.052 0.000 2.663 40 G HA2 0.709 4.661 3.960 -0.014 0.000 0.299 40 G HA3 0.709 4.661 3.960 -0.014 0.000 0.299 40 G C -1.968 172.294 174.900 -1.064 0.000 1.372 40 G CA -0.596 43.748 45.100 -1.260 0.000 0.781 40 G HN 0.405 nan 8.290 nan 0.000 0.491 41 K N -1.207 118.905 120.400 -0.482 0.000 2.498 41 K HA 0.733 5.045 4.320 -0.014 0.000 0.254 41 K C -1.563 175.117 176.600 0.132 0.000 0.933 41 K CA -0.802 55.416 56.287 -0.115 0.000 0.806 41 K CB 3.088 35.538 32.500 -0.084 0.000 1.301 41 K HN 0.661 nan 8.250 nan 0.000 0.432 42 V N 0.609 120.626 119.914 0.172 0.000 3.000 42 V HA 0.850 4.962 4.120 -0.014 0.000 0.300 42 V C -1.488 174.637 176.094 0.052 0.000 1.251 42 V CA -0.239 62.141 62.300 0.133 0.000 0.972 42 V CB 2.064 33.992 31.823 0.174 0.000 1.065 42 V HN 0.833 nan 8.190 nan 0.000 0.431 43 G N 2.693 111.500 108.800 0.012 0.000 2.662 43 G HA2 0.744 4.695 3.960 -0.014 0.000 0.302 43 G HA3 0.744 4.695 3.960 -0.014 0.000 0.302 43 G C -1.123 173.755 174.900 -0.037 0.000 1.389 43 G CA -0.037 45.051 45.100 -0.019 0.000 0.998 43 G HN 1.188 nan 8.290 nan 0.000 0.502 44 S N 0.704 116.370 115.700 -0.057 0.000 2.595 44 S HA 0.408 4.869 4.470 -0.014 0.000 0.270 44 S C 0.273 174.824 174.600 -0.082 0.000 1.145 44 S CA -0.597 57.557 58.200 -0.078 0.000 0.825 44 S CB 1.341 64.472 63.200 -0.115 0.000 1.107 44 S HN 0.493 nan 8.310 nan 0.000 0.461 45 M N 1.454 121.004 119.600 -0.083 0.000 2.371 45 M HA 0.281 4.753 4.480 -0.014 0.000 0.246 45 M C -0.793 175.452 176.300 -0.091 0.000 1.103 45 M CA 0.249 55.504 55.300 -0.074 0.000 1.010 45 M CB 0.212 32.782 32.600 -0.050 0.000 1.457 45 M HN 0.367 nan 8.290 nan 0.000 0.486 46 D N 0.609 120.914 120.400 -0.157 0.000 2.425 46 D HA 0.334 4.966 4.640 -0.014 0.000 0.240 46 D C 0.596 176.726 176.300 -0.283 0.000 1.080 46 D CA -0.041 53.810 54.000 -0.248 0.000 0.836 46 D CB 1.958 42.460 40.800 -0.496 0.000 1.125 46 D HN 0.053 nan 8.370 nan 0.000 0.525 47 A N 2.877 125.604 122.820 -0.155 0.000 1.917 47 A HA -0.292 4.020 4.320 -0.014 0.000 0.219 47 A C 1.764 179.278 177.584 -0.116 0.000 1.182 47 A CA 2.006 53.971 52.037 -0.120 0.000 0.633 47 A CB -0.994 17.965 19.000 -0.068 0.000 0.819 47 A HN 0.805 nan 8.150 nan 0.000 0.448 48 H N -0.922 118.127 119.070 -0.034 0.000 2.457 48 H HA -0.017 4.533 4.556 -0.010 0.000 0.297 48 H C 1.680 176.991 175.328 -0.028 0.000 1.092 48 H CA 1.700 57.736 56.048 -0.020 0.000 1.309 48 H CB -0.261 29.499 29.762 -0.004 0.000 1.382 48 H HN 0.479 nan 8.280 nan 0.000 0.535 49 K N 0.493 120.657 120.400 -0.393 0.000 2.103 49 K HA -0.029 4.282 4.320 -0.014 0.000 0.204 49 K C 2.208 178.736 176.600 -0.120 0.000 1.052 49 K CA 1.108 57.274 56.287 -0.202 0.000 0.945 49 K CB 0.074 32.418 32.500 -0.260 0.000 0.722 49 K HN 0.196 nan 8.250 nan 0.000 0.443 50 V N 2.046 121.873 119.914 -0.145 0.000 2.295 50 V HA -0.253 3.858 4.120 -0.014 0.000 0.246 50 V C 2.227 178.209 176.094 -0.186 0.000 1.049 50 V CA 1.662 63.874 62.300 -0.146 0.000 1.024 50 V CB -0.424 31.314 31.823 -0.141 0.000 0.648 50 V HN 0.241 nan 8.190 nan 0.000 0.447 51 I N 0.650 121.137 120.570 -0.138 0.000 2.163 51 I HA -0.264 3.897 4.170 -0.014 0.000 0.243 51 I C 2.692 178.752 176.117 -0.094 0.000 1.085 51 I CA 1.669 62.893 61.300 -0.127 0.000 1.347 51 I CB -0.677 37.296 38.000 -0.044 0.000 1.044 51 I HN 0.284 nan 8.210 nan 0.000 0.408 52 A N 0.694 123.494 122.820 -0.033 0.000 1.933 52 A HA -0.161 4.150 4.320 -0.014 0.000 0.218 52 A C 2.537 180.096 177.584 -0.042 0.000 1.175 52 A CA 1.911 53.946 52.037 -0.004 0.000 0.628 52 A CB -0.840 18.188 19.000 0.047 0.000 0.814 52 A HN 0.449 nan 8.150 nan 0.000 0.444 53 A N -0.087 122.684 122.820 -0.083 0.000 1.898 53 A HA -0.054 4.258 4.320 -0.014 0.000 0.216 53 A C 2.103 179.576 177.584 -0.185 0.000 1.181 53 A CA 1.493 53.497 52.037 -0.054 0.000 0.620 53 A CB -0.578 18.431 19.000 0.015 0.000 0.819 53 A HN 0.496 nan 8.150 nan 0.000 0.442 54 I N -0.705 119.559 120.570 -0.509 0.000 2.252 54 I HA -0.229 3.932 4.170 -0.014 0.000 0.245 54 I C 2.565 178.550 176.117 -0.221 0.000 1.102 54 I CA 1.663 62.557 61.300 -0.677 0.000 1.385 54 I CB -0.284 37.284 38.000 -0.720 0.000 1.064 54 I HN 0.509 nan 8.210 nan 0.000 0.414 55 E N 0.661 120.785 120.200 -0.127 0.000 2.047 55 E HA -0.197 4.145 4.350 -0.014 0.000 0.191 55 E C 2.099 178.705 176.600 0.009 0.000 0.987 55 E CA 1.916 58.298 56.400 -0.031 0.000 0.799 55 E CB 0.079 29.783 29.700 0.006 0.000 0.752 55 E HN 0.400 nan 8.360 nan 0.000 0.449 56 T N 0.841 115.404 114.554 0.015 0.000 2.708 56 T HA -0.118 4.224 4.350 -0.014 0.000 0.266 56 T C 1.913 176.655 174.700 0.071 0.000 1.037 56 T CA 1.332 63.458 62.100 0.044 0.000 1.146 56 T CB -0.378 68.518 68.868 0.045 0.000 0.865 56 T HN 0.325 nan 8.240 nan 0.000 0.435 57 A N 1.563 124.450 122.820 0.112 0.000 1.892 57 A HA -0.159 4.152 4.320 -0.014 0.000 0.218 57 A C 2.618 180.281 177.584 0.132 0.000 1.188 57 A CA 2.234 54.372 52.037 0.170 0.000 0.631 57 A CB -1.006 18.217 19.000 0.372 0.000 0.822 57 A HN 0.455 nan 8.150 nan 0.000 0.447 58 S N -0.557 115.208 115.700 0.108 0.000 2.383 58 S HA -0.120 4.342 4.470 -0.014 0.000 0.227 58 S C 1.952 176.593 174.600 0.068 0.000 1.026 58 S CA 1.570 59.823 58.200 0.088 0.000 0.981 58 S CB -0.191 63.044 63.200 0.059 0.000 0.818 58 S HN 0.626 nan 8.310 nan 0.000 0.472 59 K N 1.042 121.477 120.400 0.058 0.000 2.062 59 K HA 0.047 4.359 4.320 -0.014 0.000 0.205 59 K C 2.144 178.774 176.600 0.050 0.000 1.051 59 K CA 0.789 57.106 56.287 0.050 0.000 0.941 59 K CB -0.026 32.500 32.500 0.045 0.000 0.719 59 K HN 0.194 nan 8.250 nan 0.000 0.440 60 K N 0.568 121.001 120.400 0.054 0.000 2.097 60 K HA -0.071 4.241 4.320 -0.014 0.000 0.205 60 K C 2.060 178.689 176.600 0.049 0.000 1.050 60 K CA 1.597 57.913 56.287 0.049 0.000 0.938 60 K CB -0.048 32.482 32.500 0.050 0.000 0.718 60 K HN 0.150 nan 8.250 nan 0.000 0.442 61 S N -0.327 115.408 115.700 0.058 0.000 2.603 61 S HA 0.104 4.566 4.470 -0.014 0.000 0.220 61 S C 1.283 175.915 174.600 0.055 0.000 0.967 61 S CA 0.412 58.645 58.200 0.055 0.000 0.920 61 S CB 0.112 63.350 63.200 0.065 0.000 0.773 61 S HN 0.430 nan 8.310 nan 0.000 0.529 62 G N 0.569 109.401 108.800 0.053 0.000 2.160 62 G HA2 -0.276 3.675 3.960 -0.014 0.000 0.251 62 G HA3 -0.276 3.675 3.960 -0.014 0.000 0.251 62 G C 0.608 175.543 174.900 0.058 0.000 1.008 62 G CA 0.302 45.432 45.100 0.050 0.000 0.724 62 G HN 0.567 nan 8.290 nan 0.000 0.514 63 V N 0.126 120.080 119.914 0.068 0.000 2.453 63 V HA 0.153 4.264 4.120 -0.014 0.000 0.247 63 V C 1.589 177.724 176.094 0.068 0.000 1.048 63 V CA 2.137 64.484 62.300 0.079 0.000 1.049 63 V CB -0.351 31.527 31.823 0.092 0.000 0.672 63 V HN 0.795 nan 8.190 nan 0.000 0.457 64 I N -3.242 117.362 120.570 0.056 0.000 2.892 64 I HA 0.501 4.663 4.170 -0.014 0.000 0.306 64 I C -0.233 175.908 176.117 0.040 0.000 1.078 64 I CA -0.980 60.346 61.300 0.044 0.000 1.032 64 I CB 1.518 39.540 38.000 0.036 0.000 1.229 64 I HN -0.117 nan 8.210 nan 0.000 0.435 65 Q N 2.096 121.917 119.800 0.035 0.000 2.283 65 Q HA -0.003 4.329 4.340 -0.014 0.000 0.301 65 Q C 0.992 177.015 176.000 0.039 0.000 1.063 65 Q CA 0.300 56.123 55.803 0.034 0.000 0.952 65 Q CB 1.008 29.764 28.738 0.030 0.000 1.166 65 Q HN 0.836 nan 8.270 nan 0.000 0.381 66 S N 2.379 118.101 115.700 0.037 0.000 2.406 66 S HA -0.081 4.381 4.470 -0.014 0.000 0.228 66 S C 0.011 174.636 174.600 0.041 0.000 1.020 66 S CA 0.791 59.014 58.200 0.038 0.000 0.965 66 S CB 0.334 63.554 63.200 0.033 0.000 0.798 66 S HN 0.491 nan 8.310 nan 0.000 0.488 67 E N 0.571 120.794 120.200 0.038 0.000 2.313 67 E HA 0.607 4.948 4.350 -0.014 0.000 0.272 67 E C 0.546 177.177 176.600 0.052 0.000 1.038 67 E CA 0.556 56.979 56.400 0.039 0.000 0.863 67 E CB 0.934 30.652 29.700 0.029 0.000 1.060 67 E HN 0.427 nan 8.360 nan 0.000 0.402 68 G N 0.605 109.443 108.800 0.063 0.000 2.795 68 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.664 68 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.664 68 G C -0.408 174.589 174.900 0.162 0.000 1.381 68 G CA -0.046 45.107 45.100 0.089 0.000 0.853 68 G HN 0.464 nan 8.290 nan 0.000 0.545 69 Y N 0.653 120.955 120.300 0.003 0.000 2.464 69 Y HA 0.222 4.763 4.550 -0.015 0.000 0.288 69 Y C 2.898 178.821 175.900 0.039 0.000 1.133 69 Y CA 1.675 59.782 58.100 0.013 0.000 1.223 69 Y CB -0.426 38.028 38.460 -0.010 0.000 1.187 69 Y HN 0.760 nan 8.280 nan 0.000 0.539 70 R N 0.841 121.326 120.500 -0.024 0.000 2.159 70 R HA -0.269 4.062 4.340 -0.014 0.000 0.249 70 R C 1.830 178.062 176.300 -0.112 0.000 1.136 70 R CA 2.781 58.810 56.100 -0.117 0.000 0.951 70 R CB -0.296 29.976 30.300 -0.046 0.000 0.876 70 R HN 0.489 nan 8.270 nan 0.000 0.440 71 E N -0.579 119.591 120.200 -0.051 0.000 2.112 71 E HA -0.067 4.274 4.350 -0.014 0.000 0.190 71 E C 2.140 178.721 176.600 -0.031 0.000 0.979 71 E CA 1.076 57.454 56.400 -0.037 0.000 0.814 71 E CB 0.063 29.760 29.700 -0.005 0.000 0.762 71 E HN 0.332 nan 8.360 nan 0.000 0.460 72 S N 0.265 115.958 115.700 -0.011 0.000 2.370 72 S HA -0.201 4.260 4.470 -0.014 0.000 0.226 72 S C 1.816 176.394 174.600 -0.036 0.000 1.033 72 S CA 0.980 59.193 58.200 0.022 0.000 1.011 72 S CB -0.369 62.906 63.200 0.125 0.000 0.852 72 S HN 0.399 nan 8.310 nan 0.000 0.457 73 H N 1.171 120.020 119.070 -0.368 0.000 2.321 73 H HA -0.047 4.501 4.556 -0.013 0.000 0.300 73 H C 2.304 177.589 175.328 -0.072 0.000 1.087 73 H CA 1.532 57.344 56.048 -0.392 0.000 1.319 73 H CB -0.279 29.023 29.762 -0.765 0.000 1.379 73 H HN 0.404 nan 8.280 nan 0.000 0.501 74 A N 1.106 123.869 122.820 -0.095 0.000 1.902 74 A HA -0.148 4.164 4.320 -0.014 0.000 0.217 74 A C 2.473 180.005 177.584 -0.087 0.000 1.181 74 A CA 1.448 53.398 52.037 -0.144 0.000 0.623 74 A CB -0.744 18.143 19.000 -0.189 0.000 0.818 74 A HN 0.434 nan 8.150 nan 0.000 0.443 75 L N -1.892 119.303 121.223 -0.047 0.000 2.156 75 L HA -0.057 4.275 4.340 -0.014 0.000 0.208 75 L C 2.223 179.069 176.870 -0.041 0.000 1.095 75 L CA 2.008 56.830 54.840 -0.030 0.000 0.770 75 L CB -0.824 41.230 42.059 -0.008 0.000 0.914 75 L HN 0.496 nan 8.230 nan 0.000 0.439 76 Y N -0.529 119.676 120.300 -0.159 0.000 2.145 76 Y HA -0.280 4.262 4.550 -0.014 0.000 0.286 76 Y C 2.697 178.439 175.900 -0.264 0.000 1.145 76 Y CA 2.233 60.201 58.100 -0.220 0.000 1.148 76 Y CB -0.315 37.978 38.460 -0.279 0.000 0.981 76 Y HN 0.342 nan 8.280 nan 0.000 0.507 77 H N -0.800 118.182 119.070 -0.146 0.000 2.428 77 H HA -0.005 4.543 4.556 -0.013 0.000 0.296 77 H C 2.300 177.535 175.328 -0.156 0.000 1.062 77 H CA 1.057 56.999 56.048 -0.177 0.000 1.350 77 H CB -0.406 29.243 29.762 -0.189 0.000 1.403 77 H HN 0.503 nan 8.280 nan 0.000 0.533 78 A N 0.545 123.351 122.820 -0.024 0.000 1.902 78 A HA -0.157 4.154 4.320 -0.014 0.000 0.217 78 A C 2.593 180.123 177.584 -0.090 0.000 1.181 78 A CA 2.026 54.045 52.037 -0.030 0.000 0.623 78 A CB -0.841 18.153 19.000 -0.011 0.000 0.818 78 A HN 0.351 nan 8.150 nan 0.000 0.443 79 T N 0.159 114.607 114.554 -0.177 0.000 2.746 79 T HA -0.157 4.185 4.350 -0.014 0.000 0.267 79 T C 1.984 176.525 174.700 -0.264 0.000 1.039 79 T CA 1.646 63.604 62.100 -0.236 0.000 1.142 79 T CB -0.271 68.416 68.868 -0.300 0.000 0.866 79 T HN 0.288 nan 8.240 nan 0.000 0.444 80 M N 1.369 120.754 119.600 -0.357 0.000 2.080 80 M HA -0.081 4.391 4.480 -0.014 0.000 0.260 80 M C 2.251 178.516 176.300 -0.058 0.000 1.068 80 M CA 1.561 56.688 55.300 -0.288 0.000 1.109 80 M CB -1.144 31.273 32.600 -0.305 0.000 1.342 80 M HN 0.394 nan 8.290 nan 0.000 0.405 81 E N 0.123 120.338 120.200 0.024 0.000 2.051 81 E HA -0.145 4.196 4.350 -0.014 0.000 0.192 81 E C 2.071 178.714 176.600 0.071 0.000 0.991 81 E CA 1.366 57.841 56.400 0.124 0.000 0.799 81 E CB -0.188 29.560 29.700 0.080 0.000 0.748 81 E HN 0.519 nan 8.360 nan 0.000 0.449 82 A N 1.327 124.134 122.820 -0.022 0.000 1.940 82 A HA -0.157 4.154 4.320 -0.014 0.000 0.219 82 A C 2.195 179.739 177.584 -0.066 0.000 1.176 82 A CA 1.042 53.042 52.037 -0.061 0.000 0.631 82 A CB -0.614 18.322 19.000 -0.108 0.000 0.814 82 A HN 0.143 nan 8.150 nan 0.000 0.446 83 L N -1.716 119.445 121.223 -0.103 0.000 2.275 83 L HA -0.175 4.157 4.340 -0.014 0.000 0.215 83 L C 2.386 179.184 176.870 -0.120 0.000 1.119 83 L CA 1.179 55.936 54.840 -0.137 0.000 0.790 83 L CB -0.564 41.371 42.059 -0.207 0.000 0.919 83 L HN 0.503 nan 8.230 nan 0.000 0.443 84 H N -0.709 118.335 119.070 -0.044 0.000 2.352 84 H HA -0.139 4.409 4.556 -0.013 0.000 0.299 84 H C 2.231 177.564 175.328 0.007 0.000 1.097 84 H CA 1.558 57.598 56.048 -0.013 0.000 1.311 84 H CB -0.123 29.637 29.762 -0.003 0.000 1.377 84 H HN 0.331 nan 8.280 nan 0.000 0.504 85 G N -0.588 108.287 108.800 0.125 0.000 2.421 85 G HA2 -0.166 3.785 3.960 -0.014 0.000 0.217 85 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.217 85 G C 1.733 176.691 174.900 0.096 0.000 1.143 85 G CA 0.879 46.047 45.100 0.113 0.000 0.784 85 G HN 0.260 nan 8.290 nan 0.000 0.541 86 V N 1.435 121.374 119.914 0.041 0.000 2.379 86 V HA -0.115 3.996 4.120 -0.014 0.000 0.245 86 V C 3.186 179.295 176.094 0.025 0.000 1.044 86 V CA 2.395 64.711 62.300 0.027 0.000 1.036 86 V CB -0.426 31.380 31.823 -0.027 0.000 0.664 86 V HN 0.630 nan 8.190 nan 0.000 0.453 87 T N -3.246 111.309 114.554 0.000 0.000 3.037 87 T HA 0.066 4.408 4.350 -0.014 0.000 0.252 87 T C 1.025 175.742 174.700 0.029 0.000 1.073 87 T CA 0.021 62.116 62.100 -0.008 0.000 1.091 87 T CB -0.106 68.724 68.868 -0.063 0.000 0.935 87 T HN 0.366 nan 8.240 nan 0.000 0.488 88 R N 0.983 121.521 120.500 0.063 0.000 3.264 88 R HA -0.136 4.196 4.340 -0.014 0.000 0.251 88 R C 1.046 177.393 176.300 0.078 0.000 0.971 88 R CA 0.377 56.530 56.100 0.087 0.000 0.658 88 R CB -1.866 28.484 30.300 0.084 0.000 1.095 88 R HN 0.835 nan 8.270 nan 0.000 0.443 89 G N -1.505 107.349 108.800 0.090 0.000 3.288 89 G HA2 -0.158 3.794 3.960 -0.014 0.000 0.195 89 G HA3 -0.158 3.794 3.960 -0.014 0.000 0.195 89 G C -0.568 174.367 174.900 0.058 0.000 1.093 89 G CA -0.260 44.888 45.100 0.081 0.000 0.852 89 G HN 0.182 nan 8.290 nan 0.000 0.453 90 E N 0.212 120.426 120.200 0.024 0.000 2.241 90 E HA 0.467 4.809 4.350 -0.014 0.000 0.263 90 E C -0.613 175.966 176.600 -0.035 0.000 0.882 90 E CA -0.632 55.769 56.400 0.002 0.000 0.769 90 E CB 1.626 31.330 29.700 0.007 0.000 1.185 90 E HN 0.302 nan 8.360 nan 0.000 0.415 91 M N 4.584 124.143 119.600 -0.068 0.000 3.709 91 M HA 0.246 4.717 4.480 -0.014 0.000 0.202 91 M C -1.191 175.068 176.300 -0.069 0.000 1.360 91 M CA 0.184 55.416 55.300 -0.113 0.000 1.600 91 M CB -0.355 32.138 32.600 -0.179 0.000 1.061 91 M HN 0.264 nan 8.290 nan 0.000 0.575 92 L N 0.351 121.545 121.223 -0.049 0.000 2.401 92 L HA 0.498 4.830 4.340 -0.014 0.000 0.266 92 L C -0.248 176.599 176.870 -0.038 0.000 0.991 92 L CA -0.642 54.177 54.840 -0.034 0.000 0.818 92 L CB 2.290 44.338 42.059 -0.018 0.000 1.321 92 L HN 0.411 nan 8.230 nan 0.000 0.413 93 L N 0.761 121.960 121.223 -0.039 0.000 3.405 93 L HA 0.357 4.688 4.340 -0.014 0.000 0.176 93 L C 2.132 178.980 176.870 -0.035 0.000 1.340 93 L CA 0.725 55.538 54.840 -0.045 0.000 0.975 93 L CB -0.605 41.418 42.059 -0.061 0.000 1.509 93 L HN 0.816 nan 8.230 nan 0.000 0.646 94 G N 0.280 109.059 108.800 -0.034 0.000 2.469 94 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.220 94 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.220 94 G C 1.683 176.574 174.900 -0.014 0.000 1.136 94 G CA 1.300 46.385 45.100 -0.025 0.000 0.759 94 G HN 0.484 nan 8.290 nan 0.000 0.562 95 S N -0.065 115.630 115.700 -0.009 0.000 2.474 95 S HA 0.146 4.608 4.470 -0.014 0.000 0.235 95 S C 1.717 176.314 174.600 -0.006 0.000 0.997 95 S CA 0.432 58.629 58.200 -0.004 0.000 0.949 95 S CB -0.130 63.071 63.200 0.002 0.000 0.766 95 S HN 0.259 nan 8.310 nan 0.000 0.517 96 L N 1.093 122.310 121.223 -0.011 0.000 2.872 96 L HA 0.422 4.753 4.340 -0.014 0.000 0.245 96 L C 0.198 177.060 176.870 -0.014 0.000 1.211 96 L CA -0.382 54.452 54.840 -0.010 0.000 1.013 96 L CB -0.056 41.998 42.059 -0.009 0.000 1.326 96 L HN 0.218 nan 8.230 nan 0.000 0.525 97 L N 1.497 122.710 121.223 -0.016 0.000 3.717 97 L HA -0.251 4.081 4.340 -0.014 0.000 0.414 97 L C 0.456 177.309 176.870 -0.028 0.000 1.228 97 L CA 1.161 55.989 54.840 -0.019 0.000 0.918 97 L CB -1.032 41.018 42.059 -0.014 0.000 1.865 97 L HN 0.643 nan 8.230 nan 0.000 0.922 98 R N -2.045 118.434 120.500 -0.035 0.000 2.836 98 R HA 0.892 5.223 4.340 -0.014 0.000 0.269 98 R C -0.501 175.766 176.300 -0.054 0.000 1.010 98 R CA -0.312 55.759 56.100 -0.050 0.000 0.930 98 R CB 2.056 32.322 30.300 -0.057 0.000 1.218 98 R HN 0.100 nan 8.270 nan 0.000 0.473 99 T N 0.256 114.771 114.554 -0.065 0.000 2.906 99 T HA 0.569 4.911 4.350 -0.014 0.000 0.295 99 T C -1.095 173.559 174.700 -0.077 0.000 1.061 99 T CA -0.561 61.500 62.100 -0.065 0.000 1.000 99 T CB 1.721 70.555 68.868 -0.057 0.000 1.103 99 T HN 0.655 nan 8.240 nan 0.000 0.486 100 V N 0.759 120.629 119.914 -0.074 0.000 2.823 100 V HA 1.025 5.136 4.120 -0.014 0.000 0.312 100 V C 0.065 176.119 176.094 -0.066 0.000 1.072 100 V CA -0.703 61.551 62.300 -0.077 0.000 0.937 100 V CB 1.590 33.369 31.823 -0.073 0.000 1.013 100 V HN 1.161 nan 8.190 nan 0.000 0.430 101 G N 3.717 112.473 108.800 -0.073 0.000 2.557 101 G HA2 0.708 4.659 3.960 -0.014 0.000 0.310 101 G HA3 0.708 4.659 3.960 -0.014 0.000 0.310 101 G C -1.274 173.584 174.900 -0.070 0.000 1.328 101 G CA -0.677 44.387 45.100 -0.059 0.000 0.945 101 G HN 0.819 nan 8.290 nan 0.000 0.494 102 L N 1.682 122.891 121.223 -0.024 0.000 2.388 102 L HA 0.628 4.959 4.340 -0.014 0.000 0.264 102 L C 0.073 176.972 176.870 0.048 0.000 0.998 102 L CA -1.071 53.769 54.840 0.001 0.000 0.817 102 L CB 2.825 44.910 42.059 0.043 0.000 1.338 102 L HN 0.391 nan 8.230 nan 0.000 0.414 103 R N 1.680 122.212 120.500 0.053 0.000 2.540 103 R HA 0.683 5.015 4.340 -0.014 0.000 0.287 103 R C -1.273 175.096 176.300 0.115 0.000 0.980 103 R CA -0.545 55.570 56.100 0.025 0.000 0.966 103 R CB 1.812 32.138 30.300 0.044 0.000 1.106 103 R HN 0.443 nan 8.270 nan 0.000 0.480 104 F N -0.826 119.128 119.950 0.005 0.000 2.603 104 F HA 0.868 5.384 4.527 -0.018 0.000 0.317 104 F C -1.163 174.630 175.800 -0.012 0.000 1.066 104 F CA -1.361 56.629 58.000 -0.015 0.000 0.941 104 F CB 1.685 40.666 39.000 -0.033 0.000 1.291 104 F HN 0.505 nan 8.300 nan 0.000 0.472 105 A N 1.701 124.649 122.820 0.214 0.000 2.393 105 A HA 0.808 5.119 4.320 -0.014 0.000 0.306 105 A C -1.829 175.850 177.584 0.159 0.000 1.050 105 A CA -0.862 51.248 52.037 0.122 0.000 0.724 105 A CB 1.672 20.686 19.000 0.023 0.000 1.248 105 A HN 0.838 nan 8.150 nan 0.000 0.424 106 V N 2.740 122.744 119.914 0.151 0.000 2.487 106 V HA 0.568 4.679 4.120 -0.014 0.000 0.298 106 V C -0.982 175.161 176.094 0.081 0.000 1.028 106 V CA -0.515 61.850 62.300 0.109 0.000 0.860 106 V CB 1.333 33.229 31.823 0.122 0.000 0.991 106 V HN 0.797 nan 8.190 nan 0.000 0.427 107 L N 5.210 126.473 121.223 0.066 0.000 2.365 107 L HA 0.707 5.039 4.340 -0.014 0.000 0.273 107 L C -0.410 176.576 176.870 0.194 0.000 1.000 107 L CA -0.404 54.480 54.840 0.074 0.000 0.819 107 L CB 1.677 43.677 42.059 -0.098 0.000 1.284 107 L HN 0.713 nan 8.230 nan 0.000 0.418 108 R N 3.235 123.928 120.500 0.321 0.000 2.532 108 R HA 0.791 5.123 4.340 -0.014 0.000 0.297 108 R C -0.919 175.660 176.300 0.465 0.000 0.984 108 R CA -0.089 56.218 56.100 0.345 0.000 0.884 108 R CB 1.714 32.138 30.300 0.206 0.000 1.182 108 R HN 0.900 nan 8.270 nan 0.000 0.442 109 G N 1.942 110.991 108.800 0.415 0.000 2.315 109 G HA2 -0.002 3.950 3.960 -0.014 0.000 0.294 109 G HA3 -0.002 3.950 3.960 -0.014 0.000 0.294 109 G C -1.926 173.040 174.900 0.110 0.000 1.300 109 G CA -0.839 44.279 45.100 0.029 0.000 0.843 109 G HN 0.466 nan 8.290 nan 0.000 0.527 110 N N 1.217 119.838 118.700 -0.131 0.000 2.462 110 N HA 0.447 5.179 4.740 -0.014 0.000 0.242 110 N C -1.425 174.085 175.510 -0.001 0.000 1.010 110 N CA -2.226 50.874 53.050 0.084 0.000 0.939 110 N CB 1.920 40.454 38.487 0.079 0.000 1.127 110 N HN 0.179 nan 8.380 nan 0.000 0.509 111 P HA 0.064 nan 4.420 nan 0.000 0.249 111 P C -0.541 176.560 177.300 -0.332 0.000 1.229 111 P CA 0.309 63.340 63.100 -0.114 0.000 0.788 111 P CB 0.057 31.584 31.700 -0.289 0.000 1.072 112 Y N 0.128 120.407 120.300 -0.035 0.000 2.432 112 Y HA 0.230 4.771 4.550 -0.014 0.000 0.322 112 Y C 2.135 178.081 175.900 0.077 0.000 1.246 112 Y CA -0.488 57.607 58.100 -0.009 0.000 1.268 112 Y CB 0.752 39.180 38.460 -0.054 0.000 1.276 112 Y HN -0.230 nan 8.280 nan 0.000 0.499 113 E N 0.100 120.456 120.200 0.259 0.000 2.072 113 E HA -0.121 4.221 4.350 -0.014 0.000 0.191 113 E C 0.320 177.019 176.600 0.165 0.000 0.985 113 E CA 0.936 57.466 56.400 0.216 0.000 0.801 113 E CB 0.043 29.813 29.700 0.117 0.000 0.750 113 E HN 0.325 nan 8.360 nan 0.000 0.452 114 S N 0.449 116.240 115.700 0.152 0.000 2.499 114 S HA 0.015 4.476 4.470 -0.014 0.000 0.275 114 S C 0.689 175.352 174.600 0.105 0.000 1.257 114 S CA -0.365 57.895 58.200 0.099 0.000 1.050 114 S CB 0.671 63.909 63.200 0.063 0.000 0.937 114 S HN 0.111 nan 8.310 nan 0.000 0.490 115 E N 3.693 123.936 120.200 0.072 0.000 2.333 115 E HA -0.118 4.223 4.350 -0.014 0.000 0.198 115 E C 1.888 178.528 176.600 0.067 0.000 1.007 115 E CA 0.968 57.404 56.400 0.060 0.000 0.845 115 E CB -0.107 29.612 29.700 0.032 0.000 0.766 115 E HN 0.764 nan 8.360 nan 0.000 0.507 116 A N 1.467 124.322 122.820 0.058 0.000 2.119 116 A HA -0.128 4.183 4.320 -0.014 0.000 0.217 116 A C 1.768 179.392 177.584 0.067 0.000 1.153 116 A CA 0.647 52.712 52.037 0.047 0.000 0.692 116 A CB -0.035 18.980 19.000 0.026 0.000 0.799 116 A HN 0.022 nan 8.150 nan 0.000 0.458 117 E N -0.165 120.097 120.200 0.104 0.000 2.409 117 E HA 0.114 4.455 4.350 -0.014 0.000 0.198 117 E C 1.402 178.201 176.600 0.332 0.000 1.024 117 E CA 0.652 57.161 56.400 0.183 0.000 0.861 117 E CB -0.653 29.109 29.700 0.103 0.000 0.788 117 E HN 0.701 nan 8.360 nan 0.000 0.521 118 G N 1.560 110.495 108.800 0.225 0.000 2.645 118 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.246 118 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.246 118 G C -0.598 174.482 174.900 0.300 0.000 1.322 118 G CA -0.086 45.122 45.100 0.181 0.000 0.898 118 G HN 0.182 nan 8.290 nan 0.000 0.573 119 D N -0.337 120.174 120.400 0.185 0.000 2.264 119 D HA 0.624 5.256 4.640 -0.014 0.000 0.249 119 D C -0.131 176.314 176.300 0.242 0.000 1.070 119 D CA 0.287 54.427 54.000 0.234 0.000 0.912 119 D CB 0.684 41.552 40.800 0.115 0.000 1.193 119 D HN 0.431 nan 8.370 nan 0.000 0.427 120 W N 1.065 122.469 121.300 0.173 0.000 2.902 120 W HA 0.614 5.265 4.660 -0.015 0.000 0.346 120 W C -0.499 176.120 176.519 0.166 0.000 1.139 120 W CA -0.845 56.614 57.345 0.189 0.000 1.139 120 W CB 1.041 30.651 29.460 0.250 0.000 1.439 120 W HN 0.106 nan 8.180 nan 0.000 0.558 121 I N 1.717 122.491 120.570 0.340 0.000 2.582 121 I HA 0.783 4.945 4.170 -0.014 0.000 0.292 121 I C -1.009 175.224 176.117 0.194 0.000 1.066 121 I CA -0.787 60.646 61.300 0.221 0.000 1.053 121 I CB 1.374 39.441 38.000 0.112 0.000 1.241 121 I HN 0.469 nan 8.210 nan 0.000 0.421 122 A N 6.859 129.762 122.820 0.138 0.000 2.343 122 A HA 0.774 5.086 4.320 -0.014 0.000 0.316 122 A C -1.482 176.125 177.584 0.040 0.000 1.104 122 A CA -0.507 51.578 52.037 0.080 0.000 0.768 122 A CB 1.578 20.605 19.000 0.046 0.000 1.213 122 A HN 0.447 nan 8.150 nan 0.000 0.456 123 V N 2.139 122.060 119.914 0.011 0.000 2.417 123 V HA 0.598 4.709 4.120 -0.014 0.000 0.291 123 V C 0.043 176.107 176.094 -0.049 0.000 1.024 123 V CA -0.267 62.025 62.300 -0.014 0.000 0.861 123 V CB 1.535 33.326 31.823 -0.053 0.000 0.985 123 V HN 0.889 nan 8.190 nan 0.000 0.436 124 S N 5.851 121.529 115.700 -0.038 0.000 2.521 124 S HA 0.816 5.278 4.470 -0.014 0.000 0.295 124 S C -0.798 173.754 174.600 -0.079 0.000 1.098 124 S CA -0.586 57.541 58.200 -0.122 0.000 0.999 124 S CB 1.512 64.649 63.200 -0.104 0.000 1.034 124 S HN 0.521 nan 8.310 nan 0.000 0.483 125 L N 3.166 124.264 121.223 -0.207 0.000 2.408 125 L HA 0.655 4.987 4.340 -0.014 0.000 0.268 125 L C -1.480 175.366 176.870 -0.040 0.000 0.986 125 L CA -0.909 53.889 54.840 -0.070 0.000 0.820 125 L CB 1.734 43.742 42.059 -0.085 0.000 1.303 125 L HN 0.742 nan 8.230 nan 0.000 0.411 126 Y N 1.608 121.904 120.300 -0.006 0.000 2.442 126 Y HA 0.771 5.317 4.550 -0.006 0.000 0.330 126 Y C -0.342 175.611 175.900 0.087 0.000 1.100 126 Y CA -0.184 57.980 58.100 0.108 0.000 1.034 126 Y CB 2.134 40.716 38.460 0.202 0.000 1.285 126 Y HN 0.686 nan 8.280 nan 0.000 0.440 127 G N 2.078 110.402 108.800 -0.793 0.000 2.539 127 G HA2 0.454 4.405 3.960 -0.014 0.000 0.138 127 G HA3 0.454 4.405 3.960 -0.014 0.000 0.138 127 G C -1.206 173.400 174.900 -0.490 0.000 1.148 127 G CA -0.191 44.502 45.100 -0.678 0.000 1.057 127 G HN 0.990 nan 8.290 nan 0.000 0.511 128 T N -1.581 112.821 114.554 -0.254 0.000 2.907 128 T HA 0.769 5.111 4.350 -0.014 0.000 0.292 128 T C -0.816 173.800 174.700 -0.139 0.000 1.043 128 T CA -0.569 61.432 62.100 -0.164 0.000 1.003 128 T CB 2.218 71.010 68.868 -0.126 0.000 1.084 128 T HN 0.978 nan 8.240 nan 0.000 0.483 129 I N 0.695 121.163 120.570 -0.170 0.000 2.608 129 I HA 0.775 4.936 4.170 -0.014 0.000 0.295 129 I C -0.145 175.814 176.117 -0.264 0.000 1.049 129 I CA -0.321 60.868 61.300 -0.186 0.000 1.063 129 I CB 1.700 39.609 38.000 -0.152 0.000 1.248 129 I HN 1.142 nan 8.210 nan 0.000 0.424 130 G N 4.094 112.783 108.800 -0.184 0.000 2.495 130 G HA2 0.598 4.549 3.960 -0.014 0.000 0.294 130 G HA3 0.598 4.549 3.960 -0.014 0.000 0.294 130 G C -1.521 173.318 174.900 -0.102 0.000 1.397 130 G CA -0.240 44.761 45.100 -0.165 0.000 0.790 130 G HN 0.863 nan 8.290 nan 0.000 0.486 131 A N 0.267 123.041 122.820 -0.076 0.000 2.448 131 A HA 0.601 4.913 4.320 -0.014 0.000 0.239 131 A C -1.446 176.110 177.584 -0.046 0.000 1.080 131 A CA -0.682 51.325 52.037 -0.049 0.000 0.779 131 A CB -0.015 18.964 19.000 -0.035 0.000 1.026 131 A HN 0.427 nan 8.150 nan 0.000 0.499 132 P HA 0.216 nan 4.420 nan 0.000 0.249 132 P C -0.855 176.429 177.300 -0.027 0.000 1.686 132 P CA 0.788 63.868 63.100 -0.033 0.000 0.873 132 P CB -0.597 31.087 31.700 -0.027 0.000 1.828 133 I N -0.353 120.201 120.570 -0.028 0.000 2.512 133 I HA 0.243 4.405 4.170 -0.014 0.000 0.287 133 I C 0.554 176.656 176.117 -0.024 0.000 1.069 133 I CA -1.191 60.096 61.300 -0.022 0.000 1.056 133 I CB 2.589 40.578 38.000 -0.017 0.000 1.229 133 I HN -0.183 nan 8.210 nan 0.000 0.429 134 K N 4.468 124.855 120.400 -0.021 0.000 2.504 134 K HA 0.106 4.418 4.320 -0.014 0.000 0.278 134 K C 1.102 177.692 176.600 -0.017 0.000 1.025 134 K CA 1.615 57.889 56.287 -0.020 0.000 1.093 134 K CB 0.237 32.727 32.500 -0.016 0.000 0.873 134 K HN 0.976 nan 8.250 nan 0.000 0.483 135 G N 3.327 112.115 108.800 -0.020 0.000 2.258 135 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.233 135 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.233 135 G C 0.238 175.130 174.900 -0.013 0.000 1.006 135 G CA 0.002 45.095 45.100 -0.012 0.000 0.620 135 G HN 0.564 nan 8.290 nan 0.000 0.511 136 L N 2.429 123.640 121.223 -0.021 0.000 2.480 136 L HA 0.429 4.761 4.340 -0.014 0.000 0.243 136 L C 0.650 177.489 176.870 -0.050 0.000 1.315 136 L CA 0.272 55.098 54.840 -0.023 0.000 1.231 136 L CB -0.581 41.465 42.059 -0.022 0.000 1.444 136 L HN 0.638 nan 8.230 nan 0.000 0.409 137 E N 0.248 120.419 120.200 -0.049 0.000 2.430 137 E HA 0.523 4.865 4.350 -0.014 0.000 0.279 137 E C -1.433 175.137 176.600 -0.051 0.000 1.003 137 E CA -0.898 55.434 56.400 -0.113 0.000 0.801 137 E CB 1.929 31.569 29.700 -0.100 0.000 1.313 137 E HN 0.332 nan 8.360 nan 0.000 0.459 138 H N -1.314 117.748 119.070 -0.014 0.000 2.941 138 H HA 0.516 5.067 4.556 -0.008 0.000 0.344 138 H C -0.886 174.431 175.328 -0.017 0.000 1.235 138 H CA -1.057 54.988 56.048 -0.006 0.000 1.149 138 H CB 0.667 30.433 29.762 0.006 0.000 1.885 138 H HN 0.492 nan 8.280 nan 0.000 0.558 139 E N -0.185 120.167 120.200 0.253 0.000 2.408 139 E HA 0.360 4.701 4.350 -0.014 0.000 0.259 139 E C -0.447 176.287 176.600 0.223 0.000 1.110 139 E CA 0.019 56.504 56.400 0.143 0.000 0.929 139 E CB 0.860 30.677 29.700 0.194 0.000 0.971 139 E HN 0.575 nan 8.360 nan 0.000 0.438 140 T N 1.235 115.852 114.554 0.105 0.000 2.883 140 T HA 0.599 4.941 4.350 -0.014 0.000 0.301 140 T C -2.012 172.862 174.700 0.289 0.000 1.158 140 T CA -0.602 61.604 62.100 0.177 0.000 1.007 140 T CB 0.626 69.546 68.868 0.086 0.000 1.186 140 T HN 0.367 nan 8.240 nan 0.000 0.499 141 F N 0.963 120.980 119.950 0.111 0.000 2.641 141 F HA 0.706 5.223 4.527 -0.017 0.000 0.308 141 F C -0.609 175.248 175.800 0.094 0.000 1.105 141 F CA -0.009 58.080 58.000 0.148 0.000 0.964 141 F CB 2.035 41.143 39.000 0.179 0.000 1.294 141 F HN 0.865 nan 8.300 nan 0.000 0.442 142 G N 2.850 111.315 108.800 -0.558 0.000 2.755 142 G HA2 0.585 4.536 3.960 -0.014 0.000 0.297 142 G HA3 0.585 4.536 3.960 -0.014 0.000 0.297 142 G C -2.657 171.968 174.900 -0.459 0.000 1.441 142 G CA -0.730 44.170 45.100 -0.332 0.000 0.964 142 G HN 0.695 nan 8.290 nan 0.000 0.540 143 V N 0.430 120.206 119.914 -0.230 0.000 2.686 143 V HA 0.892 5.003 4.120 -0.014 0.000 0.306 143 V C 0.439 176.513 176.094 -0.034 0.000 1.065 143 V CA -0.239 61.976 62.300 -0.141 0.000 0.894 143 V CB 1.919 33.696 31.823 -0.076 0.000 1.004 143 V HN 1.228 nan 8.190 nan 0.000 0.424 144 G N 3.878 112.665 108.800 -0.021 0.000 2.542 144 G HA2 0.833 4.784 3.960 -0.014 0.000 0.311 144 G HA3 0.833 4.784 3.960 -0.014 0.000 0.311 144 G C -1.388 173.545 174.900 0.055 0.000 1.298 144 G CA -0.537 44.576 45.100 0.022 0.000 0.973 144 G HN 0.580 nan 8.290 nan 0.000 0.487 145 I N 1.591 122.225 120.570 0.107 0.000 2.582 145 I HA 0.426 4.587 4.170 -0.014 0.000 0.292 145 I C -0.890 175.380 176.117 0.254 0.000 1.066 145 I CA -0.883 60.531 61.300 0.190 0.000 1.053 145 I CB 2.686 40.808 38.000 0.204 0.000 1.241 145 I HN 0.381 nan 8.210 nan 0.000 0.421 146 N N 3.156 122.019 118.700 0.273 0.000 2.494 146 N HA 0.334 5.066 4.740 -0.014 0.000 0.270 146 N C -1.159 174.320 175.510 -0.051 0.000 1.285 146 N CA -0.657 52.469 53.050 0.127 0.000 0.812 146 N CB 1.587 40.036 38.487 -0.063 0.000 1.557 146 N HN 0.533 nan 8.380 nan 0.000 0.487 147 H N 1.015 119.719 119.070 -0.610 0.000 2.629 147 H HA 0.563 5.111 4.556 -0.014 0.000 0.357 147 H C -0.322 174.716 175.328 -0.482 0.000 1.121 147 H CA -0.146 55.213 56.048 -1.148 0.000 1.406 147 H CB 1.360 30.294 29.762 -1.380 0.000 1.456 147 H HN 0.557 nan 8.280 nan 0.000 0.579 148 I N 0.000 120.354 120.570 -0.360 0.000 2.984 148 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 148 I CA 0.000 61.184 61.300 -0.192 0.000 1.566 148 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494