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 3n8k_1_J DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 I N 1.516 122.085 120.570 -0.002 0.000 2.371 4 I HA 0.332 4.502 4.170 0.000 0.000 0.290 4 I C -0.235 175.882 176.117 -0.001 0.000 1.028 4 I CA -0.325 60.972 61.300 -0.005 0.000 1.345 4 I CB 1.505 39.501 38.000 -0.006 0.000 1.407 4 I HN -0.212 nan 8.210 nan 0.000 0.501 5 V N 6.414 126.324 119.914 -0.006 0.000 2.487 5 V HA 0.306 4.426 4.120 0.000 0.000 0.298 5 V C -0.195 175.890 176.094 -0.015 0.000 1.028 5 V CA -0.868 61.432 62.300 0.001 0.000 0.860 5 V CB 1.748 33.578 31.823 0.012 0.000 0.991 5 V HN 0.627 nan 8.190 nan 0.000 0.427 6 N N 3.533 122.225 118.700 -0.013 0.000 2.420 6 N HA 0.341 5.081 4.740 0.000 0.000 0.249 6 N C -0.655 174.841 175.510 -0.023 0.000 1.033 6 N CA -0.164 52.863 53.050 -0.039 0.000 0.944 6 N CB 2.064 40.532 38.487 -0.033 0.000 1.113 6 N HN 0.398 nan 8.380 nan 0.000 0.502 7 V N 4.518 124.405 119.914 -0.045 0.000 2.364 7 V HA 0.412 4.532 4.120 0.000 0.000 0.272 7 V C 0.462 176.534 176.094 -0.036 0.000 1.036 7 V CA -0.510 61.788 62.300 -0.004 0.000 0.880 7 V CB 0.509 32.324 31.823 -0.013 0.000 0.991 7 V HN 0.455 nan 8.190 nan 0.000 0.460 8 I N 5.215 125.803 120.570 0.030 0.000 2.389 8 I HA 0.450 4.620 4.170 0.000 0.000 0.288 8 I C -0.333 175.862 176.117 0.131 0.000 0.999 8 I CA -0.369 60.959 61.300 0.046 0.000 1.129 8 I CB 1.629 39.684 38.000 0.092 0.000 1.288 8 I HN 0.496 nan 8.210 nan 0.000 0.444 9 N N 4.450 123.241 118.700 0.152 0.000 2.400 9 N HA 0.458 5.198 4.740 0.000 0.000 0.288 9 N C 0.108 175.718 175.510 0.166 0.000 1.024 9 N CA -0.202 52.962 53.050 0.189 0.000 0.894 9 N CB 2.402 41.038 38.487 0.249 0.000 1.173 9 N HN 0.755 nan 8.380 nan 0.000 0.487 10 G N 1.499 110.382 108.800 0.138 0.000 2.509 10 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 10 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 10 G C -2.546 172.393 174.900 0.066 0.000 1.416 10 G CA -1.067 44.096 45.100 0.104 0.000 1.052 10 G HN 0.283 nan 8.290 nan 0.000 0.542 11 P HA 0.042 nan 4.420 nan 0.000 0.264 11 P C -0.013 177.288 177.300 0.000 0.000 1.183 11 P CA 0.419 63.529 63.100 0.017 0.000 0.763 11 P CB 0.348 32.061 31.700 0.021 0.000 0.807 12 N N 0.179 118.864 118.700 -0.024 0.000 2.936 12 N HA -0.187 4.553 4.740 0.000 0.000 0.236 12 N C 0.561 176.021 175.510 -0.083 0.000 0.930 12 N CA 0.792 53.810 53.050 -0.054 0.000 0.966 12 N CB -1.646 36.806 38.487 -0.060 0.000 1.090 12 N HN 0.285 nan 8.380 nan 0.000 0.592 13 L N 0.591 121.785 121.223 -0.049 0.000 2.418 13 L HA 0.160 4.500 4.340 0.000 0.000 0.218 13 L C 2.391 179.246 176.870 -0.025 0.000 1.125 13 L CA 1.511 56.345 54.840 -0.010 0.000 0.835 13 L CB -0.120 41.993 42.059 0.089 0.000 0.953 13 L HN 0.341 nan 8.230 nan 0.000 0.454 14 G N -0.945 107.768 108.800 -0.145 0.000 2.598 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 14 G C 1.595 176.450 174.900 -0.074 0.000 1.131 14 G CA 0.042 45.009 45.100 -0.221 0.000 0.785 14 G HN 0.153 nan 8.290 nan 0.000 0.539 15 R N -0.213 120.257 120.500 -0.049 0.000 2.317 15 R HA 0.238 4.578 4.340 0.000 0.000 0.208 15 R C 0.684 176.980 176.300 -0.007 0.000 0.914 15 R CA -0.388 55.695 56.100 -0.028 0.000 1.060 15 R CB -0.403 29.872 30.300 -0.041 0.000 1.015 15 R HN 0.318 nan 8.270 nan 0.000 0.498 16 L N 0.350 121.581 121.223 0.013 0.000 2.593 16 L HA -0.109 4.232 4.340 0.000 0.000 0.287 16 L C 1.594 178.495 176.870 0.051 0.000 1.243 16 L CA 1.323 56.187 54.840 0.041 0.000 0.890 16 L CB 0.158 42.265 42.059 0.080 0.000 1.134 16 L HN 0.473 nan 8.230 nan 0.000 0.502 17 G N 2.704 111.541 108.800 0.061 0.000 3.349 17 G HA2 -0.259 3.701 3.960 0.000 0.000 0.202 17 G HA3 -0.259 3.701 3.960 0.000 0.000 0.202 17 G C 1.004 175.936 174.900 0.053 0.000 1.588 17 G CA 0.192 45.324 45.100 0.054 0.000 1.198 17 G HN 0.696 nan 8.290 nan 0.000 0.588 18 R N 0.880 121.406 120.500 0.043 0.000 2.210 18 R HA 0.299 4.639 4.340 0.000 0.000 0.203 18 R C 1.258 177.588 176.300 0.051 0.000 1.010 18 R CA 0.208 56.332 56.100 0.040 0.000 1.008 18 R CB 0.101 30.418 30.300 0.028 0.000 0.923 18 R HN 0.322 nan 8.270 nan 0.000 0.469 19 R N 3.107 123.639 120.500 0.052 0.000 2.296 19 R HA 0.005 4.346 4.340 0.000 0.000 0.323 19 R C -0.689 175.705 176.300 0.156 0.000 1.067 19 R CA 0.261 56.399 56.100 0.063 0.000 0.946 19 R CB 0.233 30.526 30.300 -0.012 0.000 0.991 19 R HN 0.302 nan 8.270 nan 0.000 0.448 20 E N 4.113 124.411 120.200 0.163 0.000 2.024 20 E HA -0.205 4.145 4.350 0.000 0.000 0.163 20 E C -1.821 174.891 176.600 0.187 0.000 1.490 20 E CA -0.247 56.268 56.400 0.191 0.000 0.586 20 E CB -0.176 29.688 29.700 0.272 0.000 1.041 20 E HN 0.543 nan 8.360 nan 0.000 0.296 21 P HA -0.229 nan 4.420 nan 0.000 0.218 21 P C 1.247 178.581 177.300 0.056 0.000 1.148 21 P CA 1.684 64.840 63.100 0.094 0.000 0.822 21 P CB 0.186 31.924 31.700 0.063 0.000 0.784 22 A N -1.000 121.837 122.820 0.028 0.000 2.067 22 A HA -0.096 4.224 4.320 0.000 0.000 0.219 22 A C 2.135 179.684 177.584 -0.058 0.000 1.158 22 A CA 1.582 53.614 52.037 -0.009 0.000 0.661 22 A CB -1.310 17.683 19.000 -0.012 0.000 0.801 22 A HN 0.086 nan 8.150 nan 0.000 0.452 23 V N -2.779 117.074 119.914 -0.101 0.000 2.672 23 V HA -0.039 4.081 4.120 0.000 0.000 0.242 23 V C 1.772 177.623 176.094 -0.404 0.000 1.059 23 V CA 1.159 63.265 62.300 -0.323 0.000 1.081 23 V CB -0.714 30.798 31.823 -0.518 0.000 0.752 23 V HN 0.637 nan 8.190 nan 0.000 0.472 24 Y N 0.338 120.659 120.300 0.035 0.000 2.445 24 Y HA 0.582 5.132 4.550 0.000 0.000 0.247 24 Y C 1.319 177.250 175.900 0.051 0.000 1.129 24 Y CA 0.422 58.553 58.100 0.051 0.000 1.251 24 Y CB 0.747 39.245 38.460 0.064 0.000 1.176 24 Y HN 0.345 nan 8.280 nan 0.000 0.522 25 G N 0.114 109.003 108.800 0.147 0.000 2.710 25 G HA2 -0.069 3.891 3.960 0.000 0.000 0.668 25 G HA3 -0.069 3.891 3.960 0.000 0.000 0.668 25 G C 0.639 175.599 174.900 0.099 0.000 1.320 25 G CA -0.448 44.714 45.100 0.102 0.000 0.860 25 G HN 0.450 nan 8.290 nan 0.000 0.538 26 G N -0.977 107.864 108.800 0.068 0.000 3.233 26 G HA2 0.457 4.417 3.960 0.000 0.000 0.234 26 G HA3 0.457 4.417 3.960 0.000 0.000 0.234 26 G C 0.646 175.574 174.900 0.047 0.000 1.137 26 G CA 1.178 46.311 45.100 0.055 0.000 0.763 26 G HN 1.017 nan 8.290 nan 0.000 0.549 27 T N 2.194 116.777 114.554 0.050 0.000 2.814 27 T HA 0.391 4.741 4.350 0.000 0.000 0.297 27 T C 0.903 175.622 174.700 0.032 0.000 0.956 27 T CA -0.037 62.082 62.100 0.032 0.000 1.123 27 T CB 1.155 70.038 68.868 0.025 0.000 0.902 27 T HN 0.312 nan 8.240 nan 0.000 0.528 28 T N 0.584 115.150 114.554 0.021 0.000 2.828 28 T HA 0.129 4.479 4.350 0.000 0.000 0.290 28 T C 1.290 176.004 174.700 0.023 0.000 1.019 28 T CA -0.641 61.479 62.100 0.034 0.000 1.031 28 T CB 0.700 69.587 68.868 0.032 0.000 1.001 28 T HN 0.667 nan 8.240 nan 0.000 0.531 29 H N 0.469 119.517 119.070 -0.036 0.000 2.389 29 H HA -0.094 4.462 4.556 0.000 0.000 0.299 29 H C 1.298 176.584 175.328 -0.069 0.000 1.081 29 H CA 1.985 57.995 56.048 -0.063 0.000 1.345 29 H CB -0.051 29.678 29.762 -0.055 0.000 1.393 29 H HN 0.681 nan 8.280 nan 0.000 0.520 30 D N 0.682 121.118 120.400 0.060 0.000 2.123 30 D HA -0.138 4.502 4.640 0.000 0.000 0.196 30 D C 2.084 178.352 176.300 -0.053 0.000 0.992 30 D CA 1.058 55.064 54.000 0.010 0.000 0.833 30 D CB -0.187 40.626 40.800 0.023 0.000 0.954 30 D HN 0.571 nan 8.370 nan 0.000 0.455 31 E N -0.136 120.033 120.200 -0.052 0.000 2.150 31 E HA -0.132 4.218 4.350 0.000 0.000 0.193 31 E C 2.010 178.544 176.600 -0.111 0.000 0.985 31 E CA 0.127 56.490 56.400 -0.061 0.000 0.814 31 E CB 0.011 29.690 29.700 -0.035 0.000 0.752 31 E HN 0.098 nan 8.360 nan 0.000 0.466 32 L N 0.460 121.572 121.223 -0.185 0.000 2.027 32 L HA -0.146 4.194 4.340 0.000 0.000 0.206 32 L C 2.143 178.825 176.870 -0.314 0.000 1.074 32 L CA 1.389 56.054 54.840 -0.292 0.000 0.745 32 L CB -0.401 41.376 42.059 -0.471 0.000 0.898 32 L HN -0.056 nan 8.230 nan 0.000 0.433 33 V N 0.368 120.087 119.914 -0.324 0.000 2.287 33 V HA -0.339 3.781 4.120 0.000 0.000 0.248 33 V C 2.832 178.840 176.094 -0.142 0.000 1.053 33 V CA 1.819 63.980 62.300 -0.232 0.000 1.027 33 V CB -1.491 30.239 31.823 -0.154 0.000 0.646 33 V HN 0.632 nan 8.190 nan 0.000 0.447 34 A N -0.584 122.171 122.820 -0.109 0.000 1.902 34 A HA -0.140 4.180 4.320 0.000 0.000 0.217 34 A C 2.223 179.767 177.584 -0.067 0.000 1.181 34 A CA 1.749 53.743 52.037 -0.071 0.000 0.623 34 A CB -0.507 18.462 19.000 -0.052 0.000 0.818 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 L N -0.666 120.510 121.223 -0.078 0.000 2.093 35 L HA -0.146 4.194 4.340 0.000 0.000 0.208 35 L C 2.455 179.292 176.870 -0.055 0.000 1.085 35 L CA 1.079 55.885 54.840 -0.058 0.000 0.755 35 L CB -0.390 41.636 42.059 -0.055 0.000 0.904 35 L HN 0.387 nan 8.230 nan 0.000 0.435 36 I N -0.443 120.075 120.570 -0.087 0.000 2.202 36 I HA -0.274 3.896 4.170 0.000 0.000 0.242 36 I C 2.409 178.496 176.117 -0.050 0.000 1.091 36 I CA 1.347 62.604 61.300 -0.071 0.000 1.368 36 I CB -0.259 37.668 38.000 -0.122 0.000 1.058 36 I HN 0.255 nan 8.210 nan 0.000 0.410 37 E N 0.373 120.536 120.200 -0.061 0.000 2.110 37 E HA -0.260 4.090 4.350 0.000 0.000 0.193 37 E C 2.291 178.872 176.600 -0.031 0.000 0.988 37 E CA 0.907 57.280 56.400 -0.045 0.000 0.804 37 E CB -0.135 29.536 29.700 -0.049 0.000 0.745 37 E HN 0.332 nan 8.360 nan 0.000 0.458 38 R N 1.006 121.488 120.500 -0.030 0.000 2.075 38 R HA -0.193 4.147 4.340 0.000 0.000 0.232 38 R C 2.140 178.432 176.300 -0.013 0.000 1.126 38 R CA 1.614 57.702 56.100 -0.020 0.000 0.963 38 R CB 0.017 30.306 30.300 -0.020 0.000 0.858 38 R HN 0.010 nan 8.270 nan 0.000 0.435 39 E N 0.197 120.390 120.200 -0.011 0.000 2.072 39 E HA -0.091 4.259 4.350 0.000 0.000 0.191 39 E C 1.678 178.278 176.600 0.000 0.000 0.985 39 E CA 1.504 57.904 56.400 -0.001 0.000 0.801 39 E CB -0.125 29.579 29.700 0.007 0.000 0.750 39 E HN 0.425 nan 8.360 nan 0.000 0.452 40 A N 0.743 123.560 122.820 -0.005 0.000 1.902 40 A HA -0.053 4.267 4.320 0.000 0.000 0.217 40 A C 2.417 179.997 177.584 -0.006 0.000 1.181 40 A CA 1.910 53.944 52.037 -0.004 0.000 0.623 40 A CB -0.961 18.032 19.000 -0.010 0.000 0.818 40 A HN 0.380 nan 8.150 nan 0.000 0.443 41 A N -0.262 122.552 122.820 -0.009 0.000 1.969 41 A HA -0.142 4.178 4.320 0.000 0.000 0.218 41 A C 1.852 179.432 177.584 -0.006 0.000 1.169 41 A CA 1.541 53.573 52.037 -0.009 0.000 0.635 41 A CB -0.436 18.558 19.000 -0.011 0.000 0.810 41 A HN 0.639 nan 8.150 nan 0.000 0.445 42 E N -0.711 119.487 120.200 -0.004 0.000 2.358 42 E HA 0.054 4.404 4.350 0.000 0.000 0.195 42 E C 1.092 177.692 176.600 -0.000 0.000 1.010 42 E CA 0.367 56.765 56.400 -0.002 0.000 0.856 42 E CB -0.039 29.661 29.700 -0.000 0.000 0.795 42 E HN 0.600 nan 8.360 nan 0.000 0.504 43 L N -0.750 120.473 121.223 0.000 0.000 2.640 43 L HA 0.241 4.581 4.340 0.000 0.000 0.230 43 L C 1.173 178.041 176.870 -0.002 0.000 1.123 43 L CA 0.144 54.984 54.840 0.001 0.000 0.900 43 L CB 0.584 42.647 42.059 0.006 0.000 1.146 43 L HN 0.193 nan 8.230 nan 0.000 0.484 44 G N 0.651 109.448 108.800 -0.004 0.000 2.143 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 44 G C 0.016 174.913 174.900 -0.006 0.000 0.991 44 G CA 0.102 45.199 45.100 -0.006 0.000 0.689 44 G HN 0.221 nan 8.290 nan 0.000 0.522 45 L N -0.897 120.324 121.223 -0.005 0.000 2.331 45 L HA 0.729 5.069 4.340 0.000 0.000 0.268 45 L C 0.496 177.361 176.870 -0.008 0.000 1.015 45 L CA -1.144 53.693 54.840 -0.005 0.000 0.807 45 L CB 1.780 43.838 42.059 -0.001 0.000 1.293 45 L HN 0.080 nan 8.230 nan 0.000 0.451 46 K N 0.986 121.380 120.400 -0.010 0.000 2.323 46 K HA 0.726 5.046 4.320 0.000 0.000 0.259 46 K C -1.373 175.215 176.600 -0.021 0.000 0.947 46 K CA -0.499 55.778 56.287 -0.016 0.000 0.819 46 K CB 1.829 34.320 32.500 -0.016 0.000 1.109 46 K HN 0.671 nan 8.250 nan 0.000 0.429 47 A N 3.645 126.448 122.820 -0.029 0.000 2.303 47 A HA 0.504 4.824 4.320 0.000 0.000 0.320 47 A C -1.038 176.510 177.584 -0.060 0.000 1.192 47 A CA -0.698 51.316 52.037 -0.039 0.000 0.821 47 A CB 1.297 20.274 19.000 -0.038 0.000 1.188 47 A HN 0.438 nan 8.150 nan 0.000 0.492 48 V N 3.937 123.805 119.914 -0.076 0.000 2.313 48 V HA 0.319 4.439 4.120 0.000 0.000 0.278 48 V C -0.278 175.724 176.094 -0.153 0.000 1.017 48 V CA -0.460 61.773 62.300 -0.112 0.000 0.823 48 V CB 1.155 32.906 31.823 -0.120 0.000 1.010 48 V HN 0.617 nan 8.190 nan 0.000 0.443 49 V N 6.298 126.119 119.914 -0.155 0.000 2.370 49 V HA 0.595 4.715 4.120 0.000 0.000 0.279 49 V C 0.046 176.013 176.094 -0.212 0.000 1.029 49 V CA -0.678 61.523 62.300 -0.165 0.000 0.870 49 V CB 1.336 33.068 31.823 -0.153 0.000 0.984 49 V HN 0.862 nan 8.190 nan 0.000 0.451 50 R N 3.098 123.407 120.500 -0.318 0.000 2.750 50 R HA 0.694 5.034 4.340 0.000 0.000 0.281 50 R C -0.758 175.404 176.300 -0.231 0.000 0.972 50 R CA -0.595 55.181 56.100 -0.540 0.000 0.912 50 R CB 1.791 31.152 30.300 -1.565 0.000 1.187 50 R HN 0.634 nan 8.270 nan 0.000 0.464 51 Q N 1.302 121.069 119.800 -0.055 0.000 2.305 51 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 51 Q C -1.539 174.623 176.000 0.270 0.000 1.046 51 Q CA -0.302 55.547 55.803 0.076 0.000 0.798 51 Q CB 2.458 31.024 28.738 -0.287 0.000 1.286 51 Q HN 0.614 nan 8.270 nan 0.000 0.435 52 S N 2.363 118.225 115.700 0.271 0.000 2.537 52 S HA 0.379 4.849 4.470 0.000 0.000 0.270 52 S C -0.723 173.904 174.600 0.045 0.000 1.142 52 S CA -0.453 57.829 58.200 0.137 0.000 0.870 52 S CB 1.115 64.332 63.200 0.028 0.000 1.112 52 S HN 0.572 nan 8.310 nan 0.000 0.466 53 D N 1.544 121.942 120.400 -0.003 0.000 2.348 53 D HA 0.135 4.775 4.640 0.000 0.000 0.211 53 D C 0.524 176.804 176.300 -0.033 0.000 0.998 53 D CA 0.538 54.530 54.000 -0.014 0.000 0.873 53 D CB 0.338 41.126 40.800 -0.020 0.000 0.925 53 D HN 0.346 nan 8.370 nan 0.000 0.524 54 S N 0.525 116.186 115.700 -0.065 0.000 2.489 54 S HA 0.045 4.515 4.470 0.000 0.000 0.277 54 S C 1.174 175.708 174.600 -0.111 0.000 1.230 54 S CA -0.515 57.628 58.200 -0.095 0.000 1.053 54 S CB 1.554 64.675 63.200 -0.132 0.000 0.955 54 S HN 0.074 nan 8.310 nan 0.000 0.488 55 E N 4.470 124.619 120.200 -0.084 0.000 2.051 55 E HA -0.137 4.213 4.350 0.000 0.000 0.192 55 E C 2.007 178.534 176.600 -0.122 0.000 0.991 55 E CA 1.298 57.648 56.400 -0.083 0.000 0.799 55 E CB -0.311 29.353 29.700 -0.059 0.000 0.748 55 E HN 0.872 nan 8.360 nan 0.000 0.449 56 A N 0.630 123.374 122.820 -0.125 0.000 1.978 56 A HA -0.254 4.066 4.320 0.000 0.000 0.220 56 A C 2.093 179.539 177.584 -0.230 0.000 1.170 56 A CA 1.800 53.754 52.037 -0.139 0.000 0.636 56 A CB -0.550 18.386 19.000 -0.106 0.000 0.810 56 A HN 0.301 nan 8.150 nan 0.000 0.448 57 Q N -0.057 119.551 119.800 -0.320 0.000 2.083 57 Q HA 0.006 4.346 4.340 0.000 0.000 0.198 57 Q C 1.832 177.401 176.000 -0.720 0.000 0.969 57 Q CA 1.471 56.912 55.803 -0.604 0.000 0.838 57 Q CB -0.455 27.874 28.738 -0.683 0.000 0.900 57 Q HN 0.658 nan 8.270 nan 0.000 0.436 58 L N -0.357 120.644 121.223 -0.371 0.000 2.056 58 L HA -0.158 4.182 4.340 0.000 0.000 0.207 58 L C 2.308 179.101 176.870 -0.128 0.000 1.078 58 L CA 0.923 55.698 54.840 -0.109 0.000 0.749 58 L CB -0.562 41.494 42.059 -0.005 0.000 0.901 58 L HN 0.261 nan 8.230 nan 0.000 0.433 59 L N -0.260 120.828 121.223 -0.226 0.000 2.042 59 L HA -0.262 4.078 4.340 0.000 0.000 0.210 59 L C 2.327 178.843 176.870 -0.590 0.000 1.076 59 L CA 1.450 56.051 54.840 -0.399 0.000 0.749 59 L CB -0.637 41.242 42.059 -0.300 0.000 0.893 59 L HN 0.307 nan 8.230 nan 0.000 0.432 60 D N -0.552 119.664 120.400 -0.305 0.000 2.097 60 D HA -0.224 4.416 4.640 0.000 0.000 0.195 60 D C 2.021 178.330 176.300 0.014 0.000 0.989 60 D CA 1.290 55.223 54.000 -0.111 0.000 0.827 60 D CB -0.044 40.645 40.800 -0.184 0.000 0.966 60 D HN 0.202 nan 8.370 nan 0.000 0.456 61 W N 0.849 122.116 121.300 -0.055 0.000 2.358 61 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 61 W C 2.371 178.874 176.519 -0.027 0.000 1.208 61 W CA 0.835 58.165 57.345 -0.025 0.000 1.274 61 W CB -1.220 28.227 29.460 -0.022 0.000 1.138 61 W HN 0.202 nan 8.180 nan 0.000 0.515 62 I N -2.029 118.626 120.570 0.142 0.000 2.617 62 I HA -0.106 4.064 4.170 0.000 0.000 0.256 62 I C 2.099 178.269 176.117 0.088 0.000 1.167 62 I CA 1.713 63.057 61.300 0.073 0.000 1.469 62 I CB -0.833 37.182 38.000 0.024 0.000 1.098 62 I HN -0.058 nan 8.210 nan 0.000 0.436 63 H N 0.560 119.679 119.070 0.082 0.000 2.352 63 H HA -0.139 4.417 4.556 0.000 0.000 0.299 63 H C 2.104 177.469 175.328 0.063 0.000 1.097 63 H CA 1.770 57.852 56.048 0.055 0.000 1.311 63 H CB -0.076 29.707 29.762 0.036 0.000 1.377 63 H HN 0.498 nan 8.280 nan 0.000 0.504 64 Q N 0.105 120.033 119.800 0.214 0.000 2.119 64 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 64 Q C 2.584 178.651 176.000 0.113 0.000 0.972 64 Q CA 0.960 56.855 55.803 0.152 0.000 0.847 64 Q CB 0.051 28.890 28.738 0.170 0.000 0.903 64 Q HN 0.475 nan 8.270 nan 0.000 0.433 65 A N 0.850 123.737 122.820 0.111 0.000 1.969 65 A HA -0.045 4.275 4.320 0.000 0.000 0.218 65 A C 2.232 179.860 177.584 0.073 0.000 1.169 65 A CA 1.371 53.455 52.037 0.078 0.000 0.635 65 A CB -0.579 18.462 19.000 0.070 0.000 0.810 65 A HN 0.381 nan 8.150 nan 0.000 0.445 66 A N 0.067 122.942 122.820 0.091 0.000 1.898 66 A HA -0.135 4.185 4.320 0.000 0.000 0.216 66 A C 1.745 179.368 177.584 0.064 0.000 1.181 66 A CA 1.766 53.851 52.037 0.080 0.000 0.620 66 A CB -0.475 18.587 19.000 0.103 0.000 0.819 66 A HN 0.416 nan 8.150 nan 0.000 0.442 67 D N 0.002 120.443 120.400 0.069 0.000 2.144 67 D HA 0.010 4.650 4.640 0.000 0.000 0.200 67 D C 1.919 178.244 176.300 0.042 0.000 0.978 67 D CA 1.474 55.504 54.000 0.050 0.000 0.833 67 D CB -0.223 40.608 40.800 0.051 0.000 0.961 67 D HN 0.429 nan 8.370 nan 0.000 0.470 68 A N 0.003 122.850 122.820 0.046 0.000 2.238 68 A HA 0.484 4.804 4.320 0.000 0.000 0.210 68 A C 1.258 178.862 177.584 0.032 0.000 1.179 68 A CA 0.897 52.956 52.037 0.036 0.000 0.827 68 A CB -0.066 18.956 19.000 0.036 0.000 0.856 68 A HN 0.193 nan 8.150 nan 0.000 0.488 69 A N -0.069 122.773 122.820 0.037 0.000 2.745 69 A HA -0.188 4.132 4.320 0.000 0.000 0.296 69 A C -0.063 177.540 177.584 0.031 0.000 1.500 69 A CA 1.279 53.337 52.037 0.034 0.000 0.766 69 A CB -2.269 16.748 19.000 0.029 0.000 1.030 69 A HN 0.665 nan 8.150 nan 0.000 0.489 70 E N 0.670 120.890 120.200 0.033 0.000 2.204 70 E HA 0.502 4.852 4.350 0.000 0.000 0.276 70 E C -2.288 174.331 176.600 0.032 0.000 0.974 70 E CA -2.278 54.139 56.400 0.028 0.000 0.815 70 E CB 1.199 30.913 29.700 0.022 0.000 1.119 70 E HN 0.409 nan 8.360 nan 0.000 0.393 71 P HA -0.016 nan 4.420 nan 0.000 0.267 71 P C -0.709 176.612 177.300 0.035 0.000 1.200 71 P CA -0.001 63.123 63.100 0.039 0.000 0.772 71 P CB 0.649 32.376 31.700 0.044 0.000 0.855 72 V N 4.318 124.255 119.914 0.037 0.000 2.531 72 V HA 0.355 4.475 4.120 0.000 0.000 0.301 72 V C 0.374 176.485 176.094 0.028 0.000 1.034 72 V CA -0.560 61.759 62.300 0.031 0.000 0.865 72 V CB 1.722 33.565 31.823 0.034 0.000 0.995 72 V HN 0.365 nan 8.190 nan 0.000 0.424 73 I N 5.865 126.455 120.570 0.033 0.000 2.307 73 I HA 0.415 4.585 4.170 0.000 0.000 0.289 73 I C -0.799 175.343 176.117 0.041 0.000 1.021 73 I CA -0.444 60.875 61.300 0.031 0.000 1.224 73 I CB 1.432 39.476 38.000 0.072 0.000 1.376 73 I HN 0.379 nan 8.210 nan 0.000 0.470 74 L N 7.838 129.057 121.223 -0.007 0.000 2.343 74 L HA 0.501 4.841 4.340 0.000 0.000 0.278 74 L C -0.665 176.170 176.870 -0.059 0.000 0.996 74 L CA -0.120 54.724 54.840 0.006 0.000 0.831 74 L CB 1.249 43.313 42.059 0.009 0.000 1.232 74 L HN 0.427 nan 8.230 nan 0.000 0.413 75 N N 3.883 122.598 118.700 0.024 0.000 2.707 75 N HA 0.393 5.133 4.740 0.000 0.000 0.235 75 N C 0.375 175.949 175.510 0.105 0.000 1.028 75 N CA 0.243 53.300 53.050 0.011 0.000 0.906 75 N CB 1.716 40.274 38.487 0.118 0.000 1.131 75 N HN 0.754 nan 8.380 nan 0.000 0.509 76 A N 2.153 125.031 122.820 0.096 0.000 2.235 76 A HA 0.365 4.685 4.320 0.000 0.000 0.208 76 A C 1.412 179.058 177.584 0.104 0.000 1.172 76 A CA 0.749 52.843 52.037 0.094 0.000 0.786 76 A CB -0.791 18.247 19.000 0.062 0.000 0.804 76 A HN 0.882 nan 8.150 nan 0.000 0.479 77 G N -0.775 108.118 108.800 0.155 0.000 2.583 77 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 77 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 77 G C 1.350 176.316 174.900 0.110 0.000 1.203 77 G CA 0.408 45.590 45.100 0.137 0.000 0.987 77 G HN 1.269 nan 8.290 nan 0.000 0.554 78 G N -0.279 108.601 108.800 0.134 0.000 2.443 78 G HA2 0.175 4.135 3.960 0.000 0.000 0.219 78 G HA3 0.175 4.135 3.960 0.000 0.000 0.219 78 G C 1.897 176.890 174.900 0.155 0.000 1.131 78 G CA 1.238 46.467 45.100 0.214 0.000 0.775 78 G HN 0.742 nan 8.290 nan 0.000 0.547 79 L N 0.883 122.149 121.223 0.072 0.000 2.362 79 L HA -0.058 4.282 4.340 0.000 0.000 0.219 79 L C 2.988 179.873 176.870 0.024 0.000 1.134 79 L CA 0.987 55.856 54.840 0.049 0.000 0.807 79 L CB -0.622 41.454 42.059 0.029 0.000 0.927 79 L HN 0.153 nan 8.230 nan 0.000 0.447 80 T N -1.594 112.913 114.554 -0.078 0.000 2.699 80 T HA -0.210 4.140 4.350 0.000 0.000 0.268 80 T C 1.541 176.169 174.700 -0.119 0.000 1.036 80 T CA 1.389 63.387 62.100 -0.170 0.000 1.147 80 T CB -0.307 68.331 68.868 -0.382 0.000 0.862 80 T HN 0.458 nan 8.240 nan 0.000 0.446 81 H N 0.198 119.389 119.070 0.201 0.000 2.553 81 H HA 0.216 4.772 4.556 -0.000 0.000 0.265 81 H C 2.224 177.765 175.328 0.355 0.000 0.964 81 H CA 1.447 57.632 56.048 0.228 0.000 1.156 81 H CB 0.126 30.005 29.762 0.194 0.000 1.411 81 H HN 0.579 nan 8.280 nan 0.000 0.558 82 T N -3.490 111.294 114.554 0.384 0.000 3.010 82 T HA 0.078 4.428 4.350 0.000 0.000 0.252 82 T C 1.015 175.720 174.700 0.008 0.000 0.963 82 T CA -0.194 62.063 62.100 0.262 0.000 0.952 82 T CB 0.007 68.958 68.868 0.137 0.000 1.182 82 T HN 0.032 nan 8.240 nan 0.000 0.495 83 S N 1.464 117.140 115.700 -0.039 0.000 2.400 83 S HA 0.443 4.913 4.470 0.000 0.000 0.295 83 S C 1.122 175.520 174.600 -0.337 0.000 1.113 83 S CA -0.594 57.510 58.200 -0.159 0.000 1.064 83 S CB 0.591 63.752 63.200 -0.065 0.000 0.990 83 S HN 0.256 nan 8.310 nan 0.000 0.502 84 V N 5.833 125.474 119.914 -0.454 0.000 2.591 84 V HA -0.050 4.070 4.120 0.000 0.000 0.249 84 V C 2.610 178.598 176.094 -0.177 0.000 1.053 84 V CA 1.838 63.891 62.300 -0.411 0.000 1.068 84 V CB -1.102 30.496 31.823 -0.375 0.000 0.689 84 V HN 0.920 nan 8.190 nan 0.000 0.462 85 A N 0.086 122.827 122.820 -0.132 0.000 1.908 85 A HA -0.216 4.104 4.320 0.000 0.000 0.218 85 A C 2.159 179.713 177.584 -0.050 0.000 1.181 85 A CA 2.106 54.102 52.037 -0.068 0.000 0.627 85 A CB -0.549 18.416 19.000 -0.057 0.000 0.818 85 A HN 0.435 nan 8.150 nan 0.000 0.445 86 L N -0.195 120.992 121.223 -0.061 0.000 2.056 86 L HA -0.088 4.252 4.340 0.000 0.000 0.207 86 L C 2.488 179.348 176.870 -0.017 0.000 1.078 86 L CA 2.226 57.041 54.840 -0.041 0.000 0.749 86 L CB -0.611 41.431 42.059 -0.028 0.000 0.901 86 L HN 0.496 nan 8.230 nan 0.000 0.433 87 R N -0.562 119.928 120.500 -0.018 0.000 2.083 87 R HA -0.198 4.143 4.340 0.000 0.000 0.237 87 R C 1.853 178.165 176.300 0.020 0.000 1.137 87 R CA 2.030 58.141 56.100 0.018 0.000 0.951 87 R CB -0.395 29.924 30.300 0.031 0.000 0.851 87 R HN 0.376 nan 8.270 nan 0.000 0.434 88 D N 0.232 120.634 120.400 0.005 0.000 2.117 88 D HA -0.130 4.510 4.640 0.000 0.000 0.197 88 D C 1.738 178.069 176.300 0.051 0.000 0.987 88 D CA 1.561 55.575 54.000 0.024 0.000 0.829 88 D CB -0.270 40.538 40.800 0.014 0.000 0.961 88 D HN 0.416 nan 8.370 nan 0.000 0.460 89 A N 0.194 123.044 122.820 0.051 0.000 1.877 89 A HA -0.185 4.135 4.320 0.000 0.000 0.216 89 A C 2.449 180.072 177.584 0.066 0.000 1.186 89 A CA 1.310 53.395 52.037 0.079 0.000 0.620 89 A CB -0.915 18.058 19.000 -0.044 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.443 90 C N -0.691 118.631 119.300 0.037 0.000 2.437 90 C HA 0.159 4.619 4.460 0.000 0.000 0.283 90 C C 3.052 178.070 174.990 0.047 0.000 1.424 90 C CA 0.408 59.450 59.018 0.040 0.000 1.782 90 C CB -1.466 26.294 27.740 0.032 0.000 1.833 90 C HN 0.676 nan 8.230 nan 0.000 0.532 91 A N 0.249 123.098 122.820 0.049 0.000 2.119 91 A HA -0.110 4.210 4.320 0.000 0.000 0.217 91 A C 2.035 179.648 177.584 0.049 0.000 1.153 91 A CA 1.009 53.074 52.037 0.047 0.000 0.692 91 A CB -0.400 18.627 19.000 0.044 0.000 0.799 91 A HN 0.698 nan 8.150 nan 0.000 0.458 92 E N -0.387 119.849 120.200 0.061 0.000 2.358 92 E HA 0.054 4.404 4.350 0.000 0.000 0.195 92 E C -0.277 176.357 176.600 0.058 0.000 1.010 92 E CA -0.179 56.258 56.400 0.062 0.000 0.856 92 E CB -0.101 29.651 29.700 0.088 0.000 0.795 92 E HN 0.574 nan 8.360 nan 0.000 0.504 93 L N 1.881 123.139 121.223 0.057 0.000 2.477 93 L HA -0.027 4.314 4.340 0.000 0.000 0.272 93 L C 1.587 178.484 176.870 0.044 0.000 1.157 93 L CA -0.238 54.633 54.840 0.052 0.000 0.889 93 L CB 0.770 42.859 42.059 0.049 0.000 1.158 93 L HN 0.085 nan 8.230 nan 0.000 0.473 94 S N 1.653 117.379 115.700 0.043 0.000 2.456 94 S HA 0.156 4.626 4.470 0.000 0.000 0.224 94 S C 0.898 175.522 174.600 0.041 0.000 1.035 94 S CA 0.094 58.318 58.200 0.039 0.000 0.940 94 S CB 0.215 63.436 63.200 0.035 0.000 0.799 94 S HN 0.635 nan 8.310 nan 0.000 0.508 95 A N 2.870 125.715 122.820 0.042 0.000 2.304 95 A HA 0.651 4.971 4.320 0.000 0.000 0.271 95 A C -2.560 175.054 177.584 0.050 0.000 1.091 95 A CA -1.650 50.414 52.037 0.045 0.000 0.812 95 A CB -0.601 18.423 19.000 0.041 0.000 1.056 95 A HN 0.275 nan 8.150 nan 0.000 0.489 96 P HA 0.218 nan 4.420 nan 0.000 0.265 96 P C -0.896 176.437 177.300 0.055 0.000 1.187 96 P CA 0.158 63.301 63.100 0.072 0.000 0.766 96 P CB 0.289 32.062 31.700 0.123 0.000 0.820 97 L N 4.819 126.062 121.223 0.033 0.000 2.319 97 L HA 0.456 4.796 4.340 0.000 0.000 0.281 97 L C -1.194 175.664 176.870 -0.020 0.000 1.005 97 L CA -0.263 54.585 54.840 0.014 0.000 0.828 97 L CB 0.601 42.668 42.059 0.014 0.000 1.227 97 L HN 0.130 nan 8.230 nan 0.000 0.415 98 I N 4.203 124.753 120.570 -0.032 0.000 2.339 98 I HA 0.384 4.554 4.170 0.000 0.000 0.290 98 I C 0.168 176.218 176.117 -0.110 0.000 0.994 98 I CA -0.348 60.899 61.300 -0.088 0.000 1.191 98 I CB 1.307 39.254 38.000 -0.089 0.000 1.343 98 I HN 0.713 nan 8.210 nan 0.000 0.458 99 E N 5.601 125.716 120.200 -0.142 0.000 2.259 99 E HA 0.522 4.872 4.350 0.000 0.000 0.281 99 E C -1.463 174.947 176.600 -0.317 0.000 1.027 99 E CA -0.380 55.894 56.400 -0.210 0.000 0.838 99 E CB 1.463 31.068 29.700 -0.159 0.000 1.066 99 E HN 0.402 nan 8.360 nan 0.000 0.401 100 V N 5.378 125.009 119.914 -0.472 0.000 2.638 100 V HA 0.331 4.451 4.120 0.000 0.000 0.306 100 V C -0.840 174.838 176.094 -0.693 0.000 1.052 100 V CA -0.844 61.141 62.300 -0.526 0.000 0.885 100 V CB 1.877 33.337 31.823 -0.604 0.000 0.999 100 V HN 0.700 nan 8.190 nan 0.000 0.424 101 H N 4.079 123.054 119.070 -0.158 0.000 2.679 101 H HA 0.526 5.082 4.556 -0.000 0.000 0.360 101 H C 0.657 175.957 175.328 -0.048 0.000 1.105 101 H CA -0.599 55.409 56.048 -0.067 0.000 1.196 101 H CB 2.600 32.350 29.762 -0.019 0.000 1.636 101 H HN 0.473 nan 8.280 nan 0.000 0.531 102 I N 0.978 121.658 120.570 0.183 0.000 2.163 102 I HA -0.172 3.998 4.170 0.000 0.000 0.240 102 I C 1.237 177.416 176.117 0.103 0.000 1.081 102 I CA 0.974 62.375 61.300 0.169 0.000 1.353 102 I CB 0.078 38.269 38.000 0.318 0.000 1.054 102 I HN 0.423 nan 8.210 nan 0.000 0.407 103 S N 0.908 116.654 115.700 0.077 0.000 2.632 103 S HA 0.152 4.622 4.470 0.000 0.000 0.271 103 S C 0.151 174.723 174.600 -0.047 0.000 1.260 103 S CA -0.751 57.402 58.200 -0.080 0.000 1.010 103 S CB 1.034 64.055 63.200 -0.299 0.000 0.965 103 S HN 0.209 nan 8.310 nan 0.000 0.534 104 N N 1.656 120.314 118.700 -0.071 0.000 2.406 104 N HA 0.030 4.770 4.740 0.000 0.000 0.269 104 N C 0.744 176.181 175.510 -0.121 0.000 1.210 104 N CA -0.072 52.948 53.050 -0.050 0.000 0.966 104 N CB 0.366 38.840 38.487 -0.022 0.000 1.293 104 N HN 0.552 nan 8.380 nan 0.000 0.491 105 V N 4.448 124.240 119.914 -0.202 0.000 2.913 105 V HA -0.146 3.974 4.120 0.000 0.000 0.260 105 V C 1.400 177.238 176.094 -0.427 0.000 1.098 105 V CA 1.471 63.563 62.300 -0.346 0.000 1.121 105 V CB -0.674 30.891 31.823 -0.429 0.000 0.714 105 V HN 0.706 nan 8.190 nan 0.000 0.487 106 H N -0.779 118.218 119.070 -0.123 0.000 2.548 106 H HA 0.302 4.858 4.556 0.001 0.000 0.265 106 H C 1.811 177.060 175.328 -0.132 0.000 0.969 106 H CA 0.880 56.846 56.048 -0.135 0.000 1.155 106 H CB 0.204 29.905 29.762 -0.102 0.000 1.394 106 H HN 0.505 nan 8.280 nan 0.000 0.570 107 A N 0.874 123.664 122.820 -0.049 0.000 2.460 107 A HA 0.213 4.533 4.320 0.000 0.000 0.258 107 A C 1.220 178.734 177.584 -0.117 0.000 1.300 107 A CA -0.235 51.761 52.037 -0.068 0.000 0.913 107 A CB 0.169 19.136 19.000 -0.056 0.000 1.031 107 A HN 0.170 nan 8.150 nan 0.000 0.512 108 R N -0.488 119.908 120.500 -0.172 0.000 3.322 108 R HA 0.454 4.794 4.340 0.000 0.000 0.189 108 R C -0.784 175.346 176.300 -0.283 0.000 1.510 108 R CA -0.920 55.048 56.100 -0.220 0.000 0.827 108 R CB 0.019 30.166 30.300 -0.255 0.000 1.856 108 R HN 0.226 nan 8.270 nan 0.000 0.497 109 E N 1.739 121.678 120.200 -0.436 0.000 2.398 109 E HA -0.051 4.299 4.350 0.000 0.000 0.263 109 E C 0.596 176.834 176.600 -0.603 0.000 1.046 109 E CA 0.026 56.074 56.400 -0.588 0.000 0.908 109 E CB 0.523 29.586 29.700 -1.061 0.000 0.963 109 E HN 0.328 nan 8.360 nan 0.000 0.431 110 E N 1.754 121.739 120.200 -0.359 0.000 2.118 110 E HA -0.192 4.158 4.350 0.000 0.000 0.195 110 E C 1.576 178.087 176.600 -0.148 0.000 0.992 110 E CA 1.076 57.370 56.400 -0.177 0.000 0.804 110 E CB -0.150 29.547 29.700 -0.005 0.000 0.741 110 E HN 0.661 nan 8.360 nan 0.000 0.458 111 F N -0.445 119.481 119.950 -0.040 0.000 2.641 111 F HA 0.069 4.596 4.527 0.000 0.000 0.298 111 F C 1.755 177.438 175.800 -0.194 0.000 1.146 111 F CA 0.468 58.454 58.000 -0.023 0.000 1.464 111 F CB -0.463 38.517 39.000 -0.033 0.000 1.101 111 F HN -0.159 nan 8.300 nan 0.000 0.585 112 R N 0.480 120.667 120.500 -0.521 0.000 2.317 112 R HA 0.206 4.546 4.340 0.000 0.000 0.208 112 R C 1.306 177.395 176.300 -0.351 0.000 0.914 112 R CA 0.020 55.720 56.100 -0.667 0.000 1.060 112 R CB -0.067 29.800 30.300 -0.721 0.000 1.015 112 R HN 0.331 nan 8.270 nan 0.000 0.498 113 R N 0.115 120.386 120.500 -0.381 0.000 2.359 113 R HA 0.098 4.438 4.340 0.000 0.000 0.231 113 R C -0.075 175.926 176.300 -0.498 0.000 0.913 113 R CA 0.276 56.117 56.100 -0.432 0.000 1.075 113 R CB 0.458 30.492 30.300 -0.443 0.000 1.087 113 R HN 0.252 nan 8.270 nan 0.000 0.515 114 H N -0.408 118.696 119.070 0.056 0.000 2.551 114 H HA 0.107 4.663 4.556 -0.000 0.000 0.238 114 H C -0.234 175.076 175.328 -0.030 0.000 1.345 114 H CA -0.432 55.619 56.048 0.005 0.000 1.105 114 H CB 0.592 30.327 29.762 -0.045 0.000 1.805 114 H HN -0.050 nan 8.280 nan 0.000 0.553 115 S N 0.594 116.356 115.700 0.104 0.000 2.563 115 S HA -0.102 4.368 4.470 0.000 0.000 0.294 115 S C 1.026 175.644 174.600 0.029 0.000 1.279 115 S CA -0.130 58.118 58.200 0.080 0.000 1.069 115 S CB 0.222 63.478 63.200 0.094 0.000 0.828 115 S HN 0.345 nan 8.310 nan 0.000 0.497 116 Y N 3.716 124.063 120.300 0.079 0.000 2.439 116 Y HA 0.084 4.634 4.550 0.000 0.000 0.292 116 Y C 1.704 177.630 175.900 0.044 0.000 1.130 116 Y CA 0.962 59.099 58.100 0.061 0.000 1.254 116 Y CB -0.031 38.458 38.460 0.048 0.000 1.000 116 Y HN 0.616 nan 8.280 nan 0.000 0.554 117 L N -2.271 119.058 121.223 0.176 0.000 2.298 117 L HA -0.072 4.268 4.340 0.000 0.000 0.209 117 L C 2.317 179.231 176.870 0.074 0.000 1.084 117 L CA 0.456 55.360 54.840 0.107 0.000 0.816 117 L CB -0.446 41.657 42.059 0.073 0.000 0.967 117 L HN -0.052 nan 8.230 nan 0.000 0.460 118 S N 0.599 116.343 115.700 0.074 0.000 2.370 118 S HA -0.108 4.362 4.470 0.000 0.000 0.226 118 S C -0.450 174.175 174.600 0.042 0.000 1.033 118 S CA 1.586 59.818 58.200 0.053 0.000 1.011 118 S CB -0.987 62.255 63.200 0.069 0.000 0.852 118 S HN 0.304 nan 8.310 nan 0.000 0.457 119 P HA 0.031 nan 4.420 nan 0.000 0.223 119 P C 1.130 178.454 177.300 0.040 0.000 1.151 119 P CA 0.778 63.904 63.100 0.045 0.000 0.787 119 P CB -0.173 31.560 31.700 0.055 0.000 0.788 120 I N -6.131 114.466 120.570 0.045 0.000 4.057 120 I HA 0.403 4.573 4.170 0.000 0.000 0.334 120 I C 0.830 176.962 176.117 0.026 0.000 1.308 120 I CA -0.530 60.794 61.300 0.039 0.000 1.125 120 I CB -0.227 37.803 38.000 0.049 0.000 1.034 120 I HN -0.291 nan 8.210 nan 0.000 0.401 121 A N 1.255 124.084 122.820 0.016 0.000 2.332 121 A HA 0.430 4.750 4.320 0.000 0.000 0.258 121 A C 1.317 178.889 177.584 -0.020 0.000 1.087 121 A CA 0.234 52.267 52.037 -0.006 0.000 0.802 121 A CB 0.211 19.198 19.000 -0.022 0.000 1.042 121 A HN 0.300 nan 8.150 nan 0.000 0.489 122 T N 0.723 115.256 114.554 -0.034 0.000 2.737 122 T HA 0.248 4.598 4.350 0.000 0.000 0.265 122 T C 0.991 175.622 174.700 -0.116 0.000 1.038 122 T CA 1.614 63.681 62.100 -0.055 0.000 1.144 122 T CB -0.219 68.624 68.868 -0.042 0.000 0.866 122 T HN 1.210 nan 8.240 nan 0.000 0.434 123 G N -0.459 108.246 108.800 -0.159 0.000 2.684 123 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 123 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 123 G C -2.039 172.768 174.900 -0.154 0.000 1.425 123 G CA -0.600 44.385 45.100 -0.191 0.000 0.822 123 G HN 0.144 nan 8.290 nan 0.000 0.482 124 V N 0.503 120.339 119.914 -0.129 0.000 2.638 124 V HA 0.570 4.690 4.120 0.000 0.000 0.306 124 V C -0.543 175.493 176.094 -0.098 0.000 1.052 124 V CA -0.562 61.679 62.300 -0.098 0.000 0.885 124 V CB 1.693 33.505 31.823 -0.019 0.000 0.999 124 V HN 0.647 nan 8.190 nan 0.000 0.424 125 I N 5.170 125.668 120.570 -0.120 0.000 2.418 125 I HA 0.677 4.847 4.170 0.000 0.000 0.287 125 I C -0.573 175.504 176.117 -0.067 0.000 1.008 125 I CA -0.882 60.360 61.300 -0.096 0.000 1.104 125 I CB 1.991 39.915 38.000 -0.127 0.000 1.264 125 I HN 0.540 nan 8.210 nan 0.000 0.438 126 V N 1.733 121.649 119.914 0.003 0.000 2.876 126 V HA 0.903 5.023 4.120 0.000 0.000 0.312 126 V C 0.645 176.759 176.094 0.033 0.000 1.085 126 V CA -0.135 62.196 62.300 0.052 0.000 0.945 126 V CB 1.309 33.203 31.823 0.120 0.000 1.017 126 V HN 1.021 nan 8.190 nan 0.000 0.428 127 G N 2.283 111.101 108.800 0.030 0.000 2.168 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 127 G C 0.271 175.175 174.900 0.006 0.000 0.977 127 G CA 0.603 45.709 45.100 0.011 0.000 0.659 127 G HN 1.116 nan 8.290 nan 0.000 0.533 128 L N 0.537 121.761 121.223 0.003 0.000 2.728 128 L HA 0.429 4.769 4.340 0.000 0.000 0.235 128 L C 1.918 178.801 176.870 0.021 0.000 1.197 128 L CA 0.199 55.042 54.840 0.005 0.000 0.992 128 L CB -0.685 41.370 42.059 -0.006 0.000 1.263 128 L HN 0.836 nan 8.230 nan 0.000 0.484 129 G N 1.075 109.896 108.800 0.035 0.000 2.564 129 G HA2 -0.381 3.579 3.960 0.000 0.000 0.273 129 G HA3 -0.381 3.579 3.960 0.000 0.000 0.273 129 G C 0.531 175.498 174.900 0.112 0.000 1.242 129 G CA 0.288 45.431 45.100 0.072 0.000 0.951 129 G HN 0.109 nan 8.290 nan 0.000 0.564 130 I N 1.039 121.695 120.570 0.143 0.000 2.493 130 I HA -0.021 4.149 4.170 0.000 0.000 0.254 130 I C 2.779 179.027 176.117 0.219 0.000 1.160 130 I CA 2.352 63.784 61.300 0.220 0.000 1.445 130 I CB -0.210 37.867 38.000 0.128 0.000 1.086 130 I HN 0.616 nan 8.210 nan 0.000 0.433 131 Q N -0.151 119.718 119.800 0.115 0.000 2.364 131 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 131 Q C 2.191 178.229 176.000 0.064 0.000 0.970 131 Q CA 1.109 56.962 55.803 0.083 0.000 0.888 131 Q CB -0.271 28.496 28.738 0.048 0.000 0.951 131 Q HN 0.612 nan 8.270 nan 0.000 0.469 132 G N -0.170 108.643 108.800 0.021 0.000 2.469 132 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 132 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 132 G C 0.825 175.661 174.900 -0.108 0.000 1.150 132 G CA 0.925 45.975 45.100 -0.084 0.000 0.763 132 G HN 0.419 nan 8.290 nan 0.000 0.561 133 Y N 0.570 120.862 120.300 -0.013 0.000 2.181 133 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 133 Y C 2.804 178.697 175.900 -0.012 0.000 1.146 133 Y CA 0.975 59.062 58.100 -0.021 0.000 1.164 133 Y CB -0.234 38.206 38.460 -0.032 0.000 0.982 133 Y HN 0.087 nan 8.280 nan 0.000 0.515 134 L N -0.840 120.475 121.223 0.154 0.000 2.109 134 L HA -0.168 4.172 4.340 0.000 0.000 0.207 134 L C 2.066 178.975 176.870 0.065 0.000 1.086 134 L CA 0.926 55.819 54.840 0.089 0.000 0.760 134 L CB -0.633 41.465 42.059 0.066 0.000 0.910 134 L HN 0.275 nan 8.230 nan 0.000 0.437 135 L N -0.093 121.161 121.223 0.051 0.000 2.156 135 L HA -0.097 4.243 4.340 0.000 0.000 0.208 135 L C 2.910 179.815 176.870 0.058 0.000 1.095 135 L CA 0.882 55.748 54.840 0.043 0.000 0.770 135 L CB -0.697 41.373 42.059 0.018 0.000 0.914 135 L HN 0.207 nan 8.230 nan 0.000 0.439 136 A N 0.310 123.151 122.820 0.035 0.000 1.902 136 A HA -0.149 4.171 4.320 0.000 0.000 0.217 136 A C 2.273 179.924 177.584 0.113 0.000 1.181 136 A CA 1.299 53.364 52.037 0.047 0.000 0.623 136 A CB -0.630 18.362 19.000 -0.012 0.000 0.818 136 A HN 0.332 nan 8.150 nan 0.000 0.443 137 L N -1.232 120.045 121.223 0.090 0.000 2.046 137 L HA -0.190 4.150 4.340 0.000 0.000 0.208 137 L C 2.816 179.733 176.870 0.078 0.000 1.077 137 L CA 1.822 56.709 54.840 0.078 0.000 0.747 137 L CB -0.387 41.707 42.059 0.059 0.000 0.896 137 L HN 0.436 nan 8.230 nan 0.000 0.432 138 R N -0.994 119.556 120.500 0.083 0.000 2.092 138 R HA -0.234 4.106 4.340 0.000 0.000 0.231 138 R C 2.437 178.795 176.300 0.097 0.000 1.119 138 R CA 1.486 57.630 56.100 0.074 0.000 0.970 138 R CB -0.374 29.967 30.300 0.068 0.000 0.864 138 R HN 0.296 nan 8.270 nan 0.000 0.440 139 Y N 1.018 121.328 120.300 0.017 0.000 2.128 139 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 139 Y C 1.696 177.623 175.900 0.044 0.000 1.154 139 Y CA 1.810 59.923 58.100 0.022 0.000 1.149 139 Y CB -0.272 38.174 38.460 -0.023 0.000 0.976 139 Y HN 0.029 nan 8.280 nan 0.000 0.505 140 L N -0.226 121.008 121.223 0.019 0.000 2.201 140 L HA -0.158 4.182 4.340 0.000 0.000 0.212 140 L C 2.709 179.539 176.870 -0.066 0.000 1.105 140 L CA 0.987 55.794 54.840 -0.055 0.000 0.775 140 L CB -0.811 41.285 42.059 0.062 0.000 0.913 140 L HN 0.370 nan 8.230 nan 0.000 0.440 141 A N -0.433 122.368 122.820 -0.032 0.000 1.930 141 A HA -0.134 4.186 4.320 0.000 0.000 0.215 141 A C 2.140 179.697 177.584 -0.046 0.000 1.176 141 A CA 1.184 53.205 52.037 -0.026 0.000 0.632 141 A CB -0.182 18.816 19.000 -0.004 0.000 0.819 141 A HN 0.259 nan 8.150 nan 0.000 0.445 142 E N -1.014 119.151 120.200 -0.058 0.000 2.230 142 E HA 0.085 4.435 4.350 0.000 0.000 0.192 142 E C 0.731 177.268 176.600 -0.105 0.000 0.987 142 E CA 0.299 56.663 56.400 -0.060 0.000 0.841 142 E CB -0.158 29.529 29.700 -0.022 0.000 0.783 142 E HN 0.767 nan 8.360 nan 0.000 0.481 143 H N 0.000 118.892 119.070 -0.297 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.848 56.048 -0.333 0.000 1.023 143 H CB 0.000 29.339 29.762 -0.705 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496