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_X DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXXGTTHDEL 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 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 I N 2.277 122.847 120.570 0.001 0.000 2.377 4 I HA 0.769 4.939 4.170 0.000 0.000 0.293 4 I C -0.205 175.911 176.117 -0.002 0.000 0.987 4 I CA -1.391 59.907 61.300 -0.004 0.000 1.185 4 I CB 1.815 39.813 38.000 -0.005 0.000 1.341 4 I HN 0.506 nan 8.210 nan 0.000 0.455 5 V N 5.753 125.663 119.914 -0.007 0.000 2.495 5 V HA 0.384 4.504 4.120 0.000 0.000 0.298 5 V C -0.241 175.840 176.094 -0.022 0.000 1.031 5 V CA -0.829 61.468 62.300 -0.004 0.000 0.871 5 V CB 1.706 33.533 31.823 0.006 0.000 0.988 5 V HN 0.635 nan 8.190 nan 0.000 0.432 6 N N 2.952 121.639 118.700 -0.021 0.000 2.419 6 N HA 0.516 5.256 4.740 0.000 0.000 0.277 6 N C -0.929 174.559 175.510 -0.037 0.000 1.006 6 N CA -0.243 52.777 53.050 -0.050 0.000 0.923 6 N CB 2.349 40.808 38.487 -0.047 0.000 1.140 6 N HN 0.407 nan 8.380 nan 0.000 0.488 7 V N 3.962 123.836 119.914 -0.066 0.000 2.378 7 V HA 0.500 4.620 4.120 0.000 0.000 0.288 7 V C 0.153 176.210 176.094 -0.060 0.000 1.016 7 V CA -0.626 61.660 62.300 -0.024 0.000 0.840 7 V CB 1.092 32.906 31.823 -0.015 0.000 0.994 7 V HN 0.480 nan 8.190 nan 0.000 0.431 8 I N 4.660 125.236 120.570 0.011 0.000 2.418 8 I HA 0.440 4.610 4.170 0.000 0.000 0.287 8 I C -0.238 175.952 176.117 0.123 0.000 1.008 8 I CA -0.247 61.072 61.300 0.032 0.000 1.104 8 I CB 1.716 39.771 38.000 0.093 0.000 1.264 8 I HN 0.583 nan 8.210 nan 0.000 0.438 9 N N 3.355 122.143 118.700 0.147 0.000 2.400 9 N HA 0.564 5.304 4.740 0.000 0.000 0.288 9 N C 0.214 175.828 175.510 0.172 0.000 1.024 9 N CA -0.450 52.711 53.050 0.184 0.000 0.894 9 N CB 1.973 40.597 38.487 0.229 0.000 1.173 9 N HN 0.716 nan 8.380 nan 0.000 0.487 10 G N 1.591 110.477 108.800 0.143 0.000 2.504 10 G HA2 0.314 4.274 3.960 0.000 0.000 0.257 10 G HA3 0.314 4.274 3.960 0.000 0.000 0.257 10 G C -2.480 172.472 174.900 0.086 0.000 1.451 10 G CA -0.931 44.236 45.100 0.113 0.000 1.059 10 G HN 0.282 nan 8.290 nan 0.000 0.550 11 P HA 0.137 nan 4.420 nan 0.000 0.269 11 P C 0.001 177.334 177.300 0.054 0.000 1.209 11 P CA 0.420 63.549 63.100 0.048 0.000 0.776 11 P CB 0.371 32.097 31.700 0.043 0.000 0.876 12 N N -0.692 118.029 118.700 0.036 0.000 2.929 12 N HA -0.194 4.546 4.740 0.000 0.000 0.234 12 N C 0.574 176.111 175.510 0.046 0.000 0.908 12 N CA 0.386 53.459 53.050 0.040 0.000 0.993 12 N CB -1.475 37.045 38.487 0.057 0.000 1.075 12 N HN 0.284 nan 8.380 nan 0.000 0.603 13 L N 0.023 121.276 121.223 0.050 0.000 2.291 13 L HA 0.098 4.438 4.340 0.000 0.000 0.214 13 L C 2.431 179.299 176.870 -0.003 0.000 1.120 13 L CA 2.043 56.931 54.840 0.081 0.000 0.799 13 L CB -1.391 40.751 42.059 0.138 0.000 0.925 13 L HN 0.452 nan 8.230 nan 0.000 0.446 14 G N -1.027 107.692 108.800 -0.135 0.000 3.026 14 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 14 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 14 G C 1.343 176.209 174.900 -0.057 0.000 1.169 14 G CA -0.146 44.819 45.100 -0.225 0.000 0.788 14 G HN 0.167 nan 8.290 nan 0.000 0.533 15 R N -0.022 120.477 120.500 -0.002 0.000 2.586 15 R HA 0.291 4.631 4.340 0.000 0.000 0.336 15 R C 0.072 176.399 176.300 0.044 0.000 1.060 15 R CA -0.362 55.751 56.100 0.021 0.000 1.079 15 R CB 0.039 30.351 30.300 0.021 0.000 1.317 15 R HN 0.278 nan 8.270 nan 0.000 0.568 16 L N -0.178 121.085 121.223 0.067 0.000 2.416 16 L HA 0.213 4.553 4.340 0.000 0.000 0.272 16 L C 1.424 178.329 176.870 0.057 0.000 1.161 16 L CA 0.822 55.707 54.840 0.074 0.000 0.845 16 L CB 0.891 43.011 42.059 0.103 0.000 1.119 16 L HN 0.460 nan 8.230 nan 0.000 0.464 17 G N 2.731 111.558 108.800 0.045 0.000 2.793 17 G HA2 -0.176 3.784 3.960 0.000 0.000 0.197 17 G HA3 -0.176 3.784 3.960 0.000 0.000 0.197 17 G C 0.127 175.043 174.900 0.028 0.000 2.112 17 G CA -0.035 45.085 45.100 0.034 0.000 1.556 17 G HN 0.669 nan 8.290 nan 0.000 0.534 27 T N 3.056 117.622 114.554 0.020 0.000 2.851 27 T HA 0.480 4.830 4.350 0.000 0.000 0.298 27 T C 0.810 175.521 174.700 0.018 0.000 0.977 27 T CA 0.639 62.746 62.100 0.012 0.000 1.126 27 T CB 1.362 70.233 68.868 0.005 0.000 0.916 27 T HN 0.544 nan 8.240 nan 0.000 0.529 28 T N -0.069 114.493 114.554 0.013 0.000 2.816 28 T HA 0.166 4.516 4.350 0.000 0.000 0.282 28 T C 1.204 175.921 174.700 0.029 0.000 0.993 28 T CA -0.727 61.393 62.100 0.034 0.000 0.994 28 T CB 0.740 69.626 68.868 0.031 0.000 1.025 28 T HN 0.690 nan 8.240 nan 0.000 0.529 29 H N 0.167 119.221 119.070 -0.028 0.000 2.462 29 H HA -0.057 4.499 4.556 -0.000 0.000 0.292 29 H C 0.927 176.218 175.328 -0.061 0.000 1.049 29 H CA 1.702 57.720 56.048 -0.051 0.000 1.334 29 H CB -0.073 29.669 29.762 -0.035 0.000 1.404 29 H HN 0.675 nan 8.280 nan 0.000 0.544 30 D N 0.398 120.815 120.400 0.029 0.000 2.178 30 D HA -0.109 4.531 4.640 0.000 0.000 0.202 30 D C 2.039 178.293 176.300 -0.077 0.000 0.974 30 D CA 0.894 54.887 54.000 -0.012 0.000 0.841 30 D CB -0.090 40.721 40.800 0.019 0.000 0.953 30 D HN 0.575 nan 8.370 nan 0.000 0.478 31 E N -0.207 119.944 120.200 -0.081 0.000 2.107 31 E HA -0.088 4.262 4.350 0.000 0.000 0.191 31 E C 1.883 178.399 176.600 -0.140 0.000 0.982 31 E CA 0.160 56.508 56.400 -0.086 0.000 0.809 31 E CB -0.011 29.655 29.700 -0.057 0.000 0.756 31 E HN 0.136 nan 8.360 nan 0.000 0.459 32 L N 0.884 121.971 121.223 -0.226 0.000 2.046 32 L HA -0.156 4.184 4.340 0.000 0.000 0.208 32 L C 2.135 178.813 176.870 -0.320 0.000 1.077 32 L CA 1.382 56.030 54.840 -0.320 0.000 0.747 32 L CB -0.277 41.479 42.059 -0.505 0.000 0.896 32 L HN -0.060 nan 8.230 nan 0.000 0.432 33 V N 0.160 119.879 119.914 -0.324 0.000 2.343 33 V HA -0.283 3.837 4.120 0.000 0.000 0.247 33 V C 2.797 178.804 176.094 -0.145 0.000 1.051 33 V CA 1.672 63.833 62.300 -0.231 0.000 1.036 33 V CB -1.545 30.174 31.823 -0.174 0.000 0.654 33 V HN 0.605 nan 8.190 nan 0.000 0.451 34 A N -0.527 122.223 122.820 -0.118 0.000 1.969 34 A HA -0.059 4.261 4.320 0.000 0.000 0.218 34 A C 2.210 179.750 177.584 -0.073 0.000 1.169 34 A CA 1.410 53.399 52.037 -0.079 0.000 0.635 34 A CB -0.426 18.538 19.000 -0.061 0.000 0.810 34 A HN 0.503 nan 8.150 nan 0.000 0.445 35 L N -0.740 120.430 121.223 -0.089 0.000 2.109 35 L HA -0.091 4.249 4.340 0.000 0.000 0.207 35 L C 2.385 179.218 176.870 -0.061 0.000 1.086 35 L CA 0.926 55.725 54.840 -0.068 0.000 0.760 35 L CB -0.344 41.672 42.059 -0.071 0.000 0.910 35 L HN 0.363 nan 8.230 nan 0.000 0.437 36 I N -0.427 120.090 120.570 -0.089 0.000 2.202 36 I HA -0.245 3.925 4.170 0.000 0.000 0.242 36 I C 2.313 178.401 176.117 -0.049 0.000 1.091 36 I CA 1.281 62.541 61.300 -0.067 0.000 1.368 36 I CB -0.183 37.755 38.000 -0.103 0.000 1.058 36 I HN 0.249 nan 8.210 nan 0.000 0.410 37 E N 0.184 120.349 120.200 -0.059 0.000 2.204 37 E HA -0.187 4.163 4.350 0.000 0.000 0.194 37 E C 2.231 178.812 176.600 -0.032 0.000 0.989 37 E CA 0.424 56.797 56.400 -0.045 0.000 0.824 37 E CB 0.011 29.681 29.700 -0.050 0.000 0.756 37 E HN 0.258 nan 8.360 nan 0.000 0.477 38 R N 1.105 121.585 120.500 -0.032 0.000 2.093 38 R HA -0.108 4.232 4.340 0.000 0.000 0.224 38 R C 1.881 178.172 176.300 -0.015 0.000 1.101 38 R CA 1.133 57.219 56.100 -0.023 0.000 0.979 38 R CB 0.085 30.371 30.300 -0.024 0.000 0.877 38 R HN 0.062 nan 8.270 nan 0.000 0.441 39 E N 0.155 120.347 120.200 -0.014 0.000 2.152 39 E HA -0.012 4.338 4.350 0.000 0.000 0.192 39 E C 1.614 178.213 176.600 -0.001 0.000 0.983 39 E CA 1.233 57.630 56.400 -0.003 0.000 0.818 39 E CB -0.048 29.654 29.700 0.003 0.000 0.758 39 E HN 0.338 nan 8.360 nan 0.000 0.467 40 A N 0.615 123.432 122.820 -0.006 0.000 1.930 40 A HA 0.009 4.329 4.320 0.000 0.000 0.217 40 A C 2.358 179.939 177.584 -0.006 0.000 1.175 40 A CA 1.593 53.627 52.037 -0.005 0.000 0.627 40 A CB -0.760 18.233 19.000 -0.011 0.000 0.815 40 A HN 0.354 nan 8.150 nan 0.000 0.443 41 A N -0.234 122.580 122.820 -0.009 0.000 2.067 41 A HA -0.090 4.230 4.320 0.000 0.000 0.219 41 A C 1.824 179.405 177.584 -0.006 0.000 1.158 41 A CA 1.428 53.459 52.037 -0.009 0.000 0.661 41 A CB -0.371 18.622 19.000 -0.011 0.000 0.801 41 A HN 0.647 nan 8.150 nan 0.000 0.452 42 E N -0.438 119.760 120.200 -0.004 0.000 2.158 42 E HA -0.004 4.346 4.350 0.000 0.000 0.191 42 E C 1.458 178.058 176.600 -0.000 0.000 0.982 42 E CA 0.794 57.193 56.400 -0.002 0.000 0.823 42 E CB -0.103 29.597 29.700 0.000 0.000 0.766 42 E HN 0.628 nan 8.360 nan 0.000 0.468 43 L N -0.879 120.344 121.223 0.001 0.000 2.554 43 L HA 0.238 4.578 4.340 0.000 0.000 0.225 43 L C 1.085 177.954 176.870 -0.002 0.000 1.104 43 L CA 0.291 55.132 54.840 0.002 0.000 0.866 43 L CB 0.425 42.489 42.059 0.008 0.000 1.047 43 L HN 0.206 nan 8.230 nan 0.000 0.468 44 G N 1.054 109.852 108.800 -0.003 0.000 2.270 44 G HA2 -0.199 3.761 3.960 0.000 0.000 0.224 44 G HA3 -0.199 3.761 3.960 0.000 0.000 0.224 44 G C -0.409 174.489 174.900 -0.005 0.000 1.079 44 G CA -0.336 44.761 45.100 -0.005 0.000 0.807 44 G HN 0.149 nan 8.290 nan 0.000 0.492 45 L N -0.756 120.464 121.223 -0.004 0.000 2.333 45 L HA 0.712 5.052 4.340 0.000 0.000 0.263 45 L C 0.107 176.972 176.870 -0.008 0.000 1.014 45 L CA -1.253 53.584 54.840 -0.004 0.000 0.820 45 L CB 2.089 44.148 42.059 0.001 0.000 1.352 45 L HN -0.052 nan 8.230 nan 0.000 0.421 46 K N 2.004 122.398 120.400 -0.010 0.000 2.316 46 K HA 0.707 5.027 4.320 0.000 0.000 0.267 46 K C -1.244 175.343 176.600 -0.022 0.000 1.025 46 K CA -0.254 56.024 56.287 -0.016 0.000 0.896 46 K CB 1.654 34.145 32.500 -0.015 0.000 1.124 46 K HN 0.714 nan 8.250 nan 0.000 0.451 47 A N 3.302 126.104 122.820 -0.029 0.000 2.342 47 A HA 0.644 4.964 4.320 0.000 0.000 0.323 47 A C -0.693 176.855 177.584 -0.060 0.000 1.125 47 A CA -0.732 51.281 52.037 -0.040 0.000 0.785 47 A CB 1.114 20.094 19.000 -0.034 0.000 1.221 47 A HN 0.405 nan 8.150 nan 0.000 0.463 48 V N 0.543 120.408 119.914 -0.081 0.000 2.531 48 V HA 0.747 4.867 4.120 0.000 0.000 0.301 48 V C -0.547 175.455 176.094 -0.153 0.000 1.034 48 V CA -0.775 61.456 62.300 -0.116 0.000 0.865 48 V CB 1.053 32.797 31.823 -0.131 0.000 0.995 48 V HN 0.591 nan 8.190 nan 0.000 0.424 49 V N 5.166 124.987 119.914 -0.155 0.000 2.370 49 V HA 0.642 4.762 4.120 0.000 0.000 0.283 49 V C 0.146 176.127 176.094 -0.189 0.000 1.023 49 V CA -0.484 61.718 62.300 -0.164 0.000 0.857 49 V CB 1.265 32.988 31.823 -0.167 0.000 0.985 49 V HN 0.971 nan 8.190 nan 0.000 0.443 50 R N 3.355 123.688 120.500 -0.278 0.000 2.502 50 R HA 0.477 4.817 4.340 0.000 0.000 0.300 50 R C -1.042 175.144 176.300 -0.190 0.000 0.984 50 R CA -0.602 55.231 56.100 -0.445 0.000 0.882 50 R CB 2.273 31.799 30.300 -1.291 0.000 1.180 50 R HN 0.658 nan 8.270 nan 0.000 0.444 51 Q N 2.019 121.838 119.800 0.032 0.000 2.337 51 Q HA 0.516 4.856 4.340 0.000 0.000 0.266 51 Q C -1.443 174.706 176.000 0.247 0.000 1.023 51 Q CA -0.184 55.682 55.803 0.106 0.000 0.829 51 Q CB 2.381 30.991 28.738 -0.215 0.000 1.306 51 Q HN 0.588 nan 8.270 nan 0.000 0.449 52 S N 2.538 118.387 115.700 0.247 0.000 2.533 52 S HA 0.308 4.778 4.470 0.000 0.000 0.271 52 S C -0.817 173.819 174.600 0.059 0.000 1.143 52 S CA -0.501 57.787 58.200 0.146 0.000 0.891 52 S CB 1.135 64.384 63.200 0.082 0.000 1.105 52 S HN 0.596 nan 8.310 nan 0.000 0.468 53 D N 1.635 122.044 120.400 0.016 0.000 2.349 53 D HA 0.162 4.802 4.640 0.000 0.000 0.215 53 D C 0.423 176.715 176.300 -0.013 0.000 1.016 53 D CA 0.570 54.573 54.000 0.005 0.000 0.870 53 D CB 0.458 41.258 40.800 -0.001 0.000 0.917 53 D HN 0.327 nan 8.370 nan 0.000 0.524 54 S N 0.200 115.875 115.700 -0.042 0.000 2.499 54 S HA 0.088 4.558 4.470 0.000 0.000 0.279 54 S C 1.112 175.662 174.600 -0.084 0.000 1.219 54 S CA -0.596 57.563 58.200 -0.069 0.000 1.062 54 S CB 1.609 64.748 63.200 -0.101 0.000 0.978 54 S HN 0.056 nan 8.310 nan 0.000 0.489 55 E N 4.035 124.197 120.200 -0.063 0.000 2.077 55 E HA -0.127 4.223 4.350 0.000 0.000 0.193 55 E C 1.984 178.527 176.600 -0.096 0.000 0.989 55 E CA 1.247 57.610 56.400 -0.061 0.000 0.800 55 E CB -0.242 29.433 29.700 -0.041 0.000 0.746 55 E HN 0.852 nan 8.360 nan 0.000 0.452 56 A N 0.732 123.490 122.820 -0.103 0.000 1.902 56 A HA -0.261 4.059 4.320 0.000 0.000 0.217 56 A C 2.105 179.566 177.584 -0.206 0.000 1.181 56 A CA 1.823 53.790 52.037 -0.116 0.000 0.623 56 A CB -0.592 18.352 19.000 -0.093 0.000 0.818 56 A HN 0.285 nan 8.150 nan 0.000 0.443 57 Q N -0.050 119.569 119.800 -0.301 0.000 2.079 57 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 57 Q C 1.836 177.391 176.000 -0.742 0.000 0.974 57 Q CA 1.540 56.986 55.803 -0.595 0.000 0.840 57 Q CB -0.487 27.862 28.738 -0.649 0.000 0.898 57 Q HN 0.663 nan 8.270 nan 0.000 0.430 58 L N -0.391 120.609 121.223 -0.371 0.000 2.046 58 L HA -0.182 4.158 4.340 0.000 0.000 0.208 58 L C 2.307 179.106 176.870 -0.118 0.000 1.077 58 L CA 0.941 55.717 54.840 -0.107 0.000 0.747 58 L CB -0.532 41.528 42.059 0.001 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 L N -0.254 120.854 121.223 -0.192 0.000 2.046 59 L HA -0.254 4.086 4.340 0.000 0.000 0.208 59 L C 2.305 178.872 176.870 -0.505 0.000 1.077 59 L CA 1.449 56.109 54.840 -0.300 0.000 0.747 59 L CB -0.542 41.428 42.059 -0.149 0.000 0.896 59 L HN 0.273 nan 8.230 nan 0.000 0.432 60 D N -0.905 119.349 120.400 -0.243 0.000 2.178 60 D HA -0.221 4.419 4.640 0.000 0.000 0.201 60 D C 1.984 178.288 176.300 0.007 0.000 0.980 60 D CA 1.080 55.046 54.000 -0.056 0.000 0.842 60 D CB 0.003 40.718 40.800 -0.143 0.000 0.948 60 D HN 0.221 nan 8.370 nan 0.000 0.472 61 W N 1.370 122.631 121.300 -0.065 0.000 2.388 61 W HA 0.001 4.661 4.660 -0.000 0.000 0.294 61 W C 2.203 178.691 176.519 -0.051 0.000 1.212 61 W CA 0.520 57.843 57.345 -0.037 0.000 1.271 61 W CB -0.781 28.663 29.460 -0.026 0.000 1.126 61 W HN 0.145 nan 8.180 nan 0.000 0.535 62 I N -2.617 118.004 120.570 0.085 0.000 2.761 62 I HA -0.124 4.046 4.170 0.000 0.000 0.261 62 I C 1.750 177.891 176.117 0.040 0.000 1.198 62 I CA 1.371 62.684 61.300 0.022 0.000 1.482 62 I CB -1.479 36.504 38.000 -0.029 0.000 1.100 62 I HN 0.027 nan 8.210 nan 0.000 0.445 63 H N 1.570 120.690 119.070 0.082 0.000 2.353 63 H HA -0.123 4.433 4.556 0.000 0.000 0.300 63 H C 2.296 177.661 175.328 0.062 0.000 1.090 63 H CA 1.849 57.931 56.048 0.056 0.000 1.327 63 H CB 0.012 29.795 29.762 0.035 0.000 1.383 63 H HN 0.466 nan 8.280 nan 0.000 0.508 64 Q N 0.174 120.098 119.800 0.206 0.000 2.119 64 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 64 Q C 2.599 178.665 176.000 0.108 0.000 0.972 64 Q CA 0.872 56.763 55.803 0.146 0.000 0.847 64 Q CB 0.041 28.875 28.738 0.161 0.000 0.903 64 Q HN 0.477 nan 8.270 nan 0.000 0.433 65 A N 0.968 123.851 122.820 0.105 0.000 2.015 65 A HA -0.058 4.262 4.320 0.000 0.000 0.219 65 A C 2.213 179.838 177.584 0.067 0.000 1.163 65 A CA 1.435 53.515 52.037 0.072 0.000 0.646 65 A CB -0.505 18.533 19.000 0.063 0.000 0.806 65 A HN 0.379 nan 8.150 nan 0.000 0.448 66 A N -0.067 122.803 122.820 0.083 0.000 1.898 66 A HA -0.082 4.238 4.320 0.000 0.000 0.214 66 A C 1.729 179.351 177.584 0.063 0.000 1.183 66 A CA 1.606 53.688 52.037 0.075 0.000 0.622 66 A CB -0.411 18.646 19.000 0.096 0.000 0.824 66 A HN 0.397 nan 8.150 nan 0.000 0.444 67 D N 0.125 120.566 120.400 0.069 0.000 2.178 67 D HA 0.014 4.654 4.640 0.000 0.000 0.202 67 D C 1.824 178.149 176.300 0.043 0.000 0.974 67 D CA 1.437 55.469 54.000 0.052 0.000 0.841 67 D CB -0.173 40.659 40.800 0.054 0.000 0.953 67 D HN 0.427 nan 8.370 nan 0.000 0.478 68 A N -0.092 122.755 122.820 0.046 0.000 2.308 68 A HA 0.515 4.835 4.320 0.000 0.000 0.217 68 A C 1.155 178.759 177.584 0.032 0.000 1.216 68 A CA 0.805 52.863 52.037 0.036 0.000 0.864 68 A CB -0.014 19.008 19.000 0.036 0.000 0.902 68 A HN 0.170 nan 8.150 nan 0.000 0.499 69 A N 0.074 122.916 122.820 0.036 0.000 2.687 69 A HA -0.176 4.144 4.320 0.000 0.000 0.299 69 A C -0.107 177.495 177.584 0.031 0.000 1.497 69 A CA 1.262 53.319 52.037 0.034 0.000 0.751 69 A CB -2.250 16.767 19.000 0.029 0.000 1.048 69 A HN 0.658 nan 8.150 nan 0.000 0.464 70 E N -0.049 120.171 120.200 0.033 0.000 2.179 70 E HA 0.520 4.870 4.350 0.000 0.000 0.275 70 E C -2.565 174.054 176.600 0.031 0.000 0.945 70 E CA -2.356 54.061 56.400 0.028 0.000 0.792 70 E CB 1.145 30.858 29.700 0.022 0.000 1.125 70 E HN 0.336 nan 8.360 nan 0.000 0.397 71 P HA 0.020 nan 4.420 nan 0.000 0.269 71 P C -1.010 176.308 177.300 0.030 0.000 1.215 71 P CA -0.131 62.992 63.100 0.038 0.000 0.780 71 P CB 0.581 32.308 31.700 0.045 0.000 0.898 72 V N 3.497 123.430 119.914 0.031 0.000 2.638 72 V HA 0.350 4.470 4.120 0.000 0.000 0.306 72 V C -0.069 176.036 176.094 0.018 0.000 1.052 72 V CA -0.448 61.866 62.300 0.023 0.000 0.885 72 V CB 1.786 33.624 31.823 0.025 0.000 0.999 72 V HN 0.308 nan 8.190 nan 0.000 0.424 73 I N 5.657 126.240 120.570 0.022 0.000 2.330 73 I HA 0.489 4.659 4.170 0.000 0.000 0.289 73 I C -0.627 175.505 176.117 0.026 0.000 1.001 73 I CA -0.210 61.099 61.300 0.015 0.000 1.193 73 I CB 1.471 39.504 38.000 0.055 0.000 1.345 73 I HN 0.422 nan 8.210 nan 0.000 0.461 74 L N 7.661 128.870 121.223 -0.023 0.000 2.349 74 L HA 0.569 4.909 4.340 0.000 0.000 0.278 74 L C -0.832 175.992 176.870 -0.078 0.000 0.996 74 L CA -0.162 54.672 54.840 -0.009 0.000 0.825 74 L CB 1.298 43.354 42.059 -0.005 0.000 1.243 74 L HN 0.484 nan 8.230 nan 0.000 0.412 75 N N 3.762 122.461 118.700 -0.002 0.000 2.626 75 N HA 0.405 5.145 4.740 0.000 0.000 0.242 75 N C 0.352 175.897 175.510 0.058 0.000 1.005 75 N CA 0.250 53.278 53.050 -0.036 0.000 0.905 75 N CB 1.786 40.312 38.487 0.065 0.000 1.128 75 N HN 0.764 nan 8.380 nan 0.000 0.512 76 A N 2.147 124.990 122.820 0.039 0.000 2.206 76 A HA 0.337 4.657 4.320 0.000 0.000 0.211 76 A C 1.431 179.064 177.584 0.082 0.000 1.158 76 A CA 0.979 53.053 52.037 0.062 0.000 0.761 76 A CB -0.757 18.264 19.000 0.035 0.000 0.801 76 A HN 0.905 nan 8.150 nan 0.000 0.473 77 G N -0.968 107.908 108.800 0.127 0.000 2.561 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.289 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.289 77 G C 1.392 176.352 174.900 0.100 0.000 1.169 77 G CA 0.500 45.684 45.100 0.140 0.000 0.980 77 G HN 1.291 nan 8.290 nan 0.000 0.550 78 G N -0.150 108.723 108.800 0.122 0.000 2.443 78 G HA2 0.163 4.123 3.960 0.000 0.000 0.219 78 G HA3 0.163 4.123 3.960 0.000 0.000 0.219 78 G C 1.864 176.836 174.900 0.121 0.000 1.131 78 G CA 1.303 46.507 45.100 0.174 0.000 0.775 78 G HN 0.757 nan 8.290 nan 0.000 0.547 79 L N 0.903 122.157 121.223 0.053 0.000 2.465 79 L HA -0.015 4.324 4.340 0.000 0.000 0.224 79 L C 2.891 179.765 176.870 0.007 0.000 1.145 79 L CA 0.890 55.754 54.840 0.039 0.000 0.834 79 L CB -0.465 41.612 42.059 0.030 0.000 0.944 79 L HN 0.139 nan 8.230 nan 0.000 0.451 80 T N -1.776 112.702 114.554 -0.127 0.000 2.803 80 T HA -0.170 4.180 4.350 0.000 0.000 0.269 80 T C 1.483 176.093 174.700 -0.149 0.000 1.052 80 T CA 1.204 63.188 62.100 -0.193 0.000 1.136 80 T CB -0.280 68.402 68.868 -0.310 0.000 0.864 80 T HN 0.449 nan 8.240 nan 0.000 0.467 81 H N 0.348 119.533 119.070 0.191 0.000 2.575 81 H HA 0.241 4.797 4.556 0.000 0.000 0.267 81 H C 2.111 177.618 175.328 0.299 0.000 0.966 81 H CA 1.326 57.489 56.048 0.192 0.000 1.165 81 H CB 0.119 29.983 29.762 0.170 0.000 1.433 81 H HN 0.570 nan 8.280 nan 0.000 0.544 82 T N -3.356 111.417 114.554 0.366 0.000 2.980 82 T HA 0.084 4.434 4.350 0.000 0.000 0.252 82 T C 0.985 175.749 174.700 0.107 0.000 0.962 82 T CA -0.203 62.069 62.100 0.286 0.000 0.932 82 T CB 0.058 69.016 68.868 0.150 0.000 1.188 82 T HN 0.038 nan 8.240 nan 0.000 0.500 83 S N 1.442 117.170 115.700 0.047 0.000 2.399 83 S HA 0.449 4.919 4.470 0.000 0.000 0.301 83 S C 1.093 175.533 174.600 -0.267 0.000 1.093 83 S CA -0.593 57.552 58.200 -0.092 0.000 1.077 83 S CB 0.579 63.759 63.200 -0.033 0.000 0.980 83 S HN 0.239 nan 8.310 nan 0.000 0.494 84 V N 5.759 125.422 119.914 -0.418 0.000 2.591 84 V HA -0.044 4.076 4.120 0.000 0.000 0.249 84 V C 2.595 178.575 176.094 -0.190 0.000 1.053 84 V CA 1.840 63.877 62.300 -0.438 0.000 1.068 84 V CB -1.041 30.523 31.823 -0.432 0.000 0.689 84 V HN 0.918 nan 8.190 nan 0.000 0.462 85 A N 0.023 122.764 122.820 -0.131 0.000 1.883 85 A HA -0.222 4.098 4.320 0.000 0.000 0.217 85 A C 2.140 179.696 177.584 -0.046 0.000 1.186 85 A CA 2.076 54.074 52.037 -0.066 0.000 0.624 85 A CB -0.568 18.402 19.000 -0.050 0.000 0.822 85 A HN 0.441 nan 8.150 nan 0.000 0.444 86 L N -0.402 120.789 121.223 -0.053 0.000 2.201 86 L HA -0.059 4.281 4.340 0.000 0.000 0.212 86 L C 2.452 179.311 176.870 -0.019 0.000 1.105 86 L CA 1.897 56.715 54.840 -0.035 0.000 0.775 86 L CB -0.482 41.563 42.059 -0.022 0.000 0.913 86 L HN 0.477 nan 8.230 nan 0.000 0.440 87 R N -0.657 119.827 120.500 -0.026 0.000 2.075 87 R HA -0.147 4.193 4.340 0.000 0.000 0.232 87 R C 1.704 178.010 176.300 0.009 0.000 1.126 87 R CA 1.697 57.799 56.100 0.004 0.000 0.963 87 R CB -0.246 30.054 30.300 0.001 0.000 0.858 87 R HN 0.366 nan 8.270 nan 0.000 0.435 88 D N 0.300 120.698 120.400 -0.004 0.000 2.178 88 D HA -0.116 4.524 4.640 0.000 0.000 0.201 88 D C 1.614 177.941 176.300 0.044 0.000 0.980 88 D CA 1.345 55.355 54.000 0.017 0.000 0.842 88 D CB -0.041 40.765 40.800 0.009 0.000 0.948 88 D HN 0.390 nan 8.370 nan 0.000 0.472 89 A N 0.163 123.008 122.820 0.042 0.000 1.929 89 A HA -0.115 4.205 4.320 0.000 0.000 0.216 89 A C 2.405 180.011 177.584 0.037 0.000 1.176 89 A CA 0.750 52.823 52.037 0.060 0.000 0.628 89 A CB -0.644 18.324 19.000 -0.053 0.000 0.816 89 A HN 0.318 nan 8.150 nan 0.000 0.444 90 C N -0.728 118.583 119.300 0.019 0.000 2.456 90 C HA 0.196 4.656 4.460 0.000 0.000 0.279 90 C C 3.078 178.089 174.990 0.036 0.000 1.427 90 C CA 0.383 59.416 59.018 0.024 0.000 1.778 90 C CB -1.279 26.473 27.740 0.020 0.000 1.842 90 C HN 0.684 nan 8.230 nan 0.000 0.531 91 A N 0.544 123.388 122.820 0.040 0.000 2.067 91 A HA -0.140 4.180 4.320 0.000 0.000 0.219 91 A C 2.011 179.622 177.584 0.045 0.000 1.158 91 A CA 1.129 53.191 52.037 0.041 0.000 0.661 91 A CB -0.425 18.598 19.000 0.038 0.000 0.801 91 A HN 0.700 nan 8.150 nan 0.000 0.452 92 E N -0.341 119.893 120.200 0.056 0.000 2.347 92 E HA 0.012 4.362 4.350 0.000 0.000 0.196 92 E C -0.286 176.347 176.600 0.056 0.000 1.008 92 E CA -0.122 56.315 56.400 0.062 0.000 0.852 92 E CB -0.176 29.579 29.700 0.092 0.000 0.783 92 E HN 0.580 nan 8.360 nan 0.000 0.505 93 L N 1.488 122.742 121.223 0.052 0.000 2.477 93 L HA -0.009 4.331 4.340 0.000 0.000 0.272 93 L C 1.267 178.162 176.870 0.043 0.000 1.157 93 L CA -0.286 54.583 54.840 0.047 0.000 0.889 93 L CB 1.027 43.111 42.059 0.042 0.000 1.158 93 L HN -0.012 nan 8.230 nan 0.000 0.473 94 S N 1.945 117.670 115.700 0.042 0.000 2.371 94 S HA 0.074 4.544 4.470 0.000 0.000 0.221 94 S C 0.970 175.595 174.600 0.042 0.000 1.036 94 S CA 0.454 58.677 58.200 0.039 0.000 0.965 94 S CB 0.123 63.344 63.200 0.035 0.000 0.845 94 S HN 0.754 nan 8.310 nan 0.000 0.475 95 A N 2.651 125.497 122.820 0.043 0.000 2.366 95 A HA 0.493 4.813 4.320 0.000 0.000 0.249 95 A C -2.464 175.153 177.584 0.055 0.000 1.084 95 A CA -1.244 50.822 52.037 0.047 0.000 0.794 95 A CB -0.599 18.426 19.000 0.042 0.000 1.034 95 A HN 0.139 nan 8.150 nan 0.000 0.491 96 P HA 0.268 nan 4.420 nan 0.000 0.268 96 P C -0.895 176.441 177.300 0.061 0.000 1.208 96 P CA 0.106 63.258 63.100 0.087 0.000 0.777 96 P CB 0.332 32.130 31.700 0.163 0.000 0.875 97 L N 3.728 124.972 121.223 0.035 0.000 2.376 97 L HA 0.554 4.894 4.340 0.000 0.000 0.275 97 L C -1.313 175.540 176.870 -0.029 0.000 0.987 97 L CA -0.223 54.623 54.840 0.010 0.000 0.828 97 L CB 0.990 43.055 42.059 0.010 0.000 1.249 97 L HN 0.197 nan 8.230 nan 0.000 0.409 98 I N 4.330 124.873 120.570 -0.046 0.000 2.389 98 I HA 0.583 4.753 4.170 0.000 0.000 0.288 98 I C 0.446 176.491 176.117 -0.120 0.000 0.999 98 I CA -0.360 60.880 61.300 -0.101 0.000 1.129 98 I CB 1.687 39.617 38.000 -0.116 0.000 1.288 98 I HN 0.759 nan 8.210 nan 0.000 0.444 99 E N 5.943 126.056 120.200 -0.145 0.000 2.283 99 E HA 0.660 5.010 4.350 0.000 0.000 0.278 99 E C -0.942 175.468 176.600 -0.317 0.000 1.027 99 E CA -0.417 55.855 56.400 -0.214 0.000 0.843 99 E CB 1.837 31.436 29.700 -0.168 0.000 1.062 99 E HN 0.409 nan 8.360 nan 0.000 0.401 100 V N 3.694 123.322 119.914 -0.477 0.000 2.709 100 V HA 0.523 4.643 4.120 0.000 0.000 0.308 100 V C -0.880 174.801 176.094 -0.688 0.000 1.062 100 V CA -0.956 61.021 62.300 -0.537 0.000 0.901 100 V CB 1.868 33.279 31.823 -0.687 0.000 1.003 100 V HN 0.925 nan 8.190 nan 0.000 0.425 101 H N 3.922 122.887 119.070 -0.175 0.000 2.679 101 H HA 0.534 5.090 4.556 0.000 0.000 0.360 101 H C 0.571 175.849 175.328 -0.084 0.000 1.105 101 H CA -0.554 55.434 56.048 -0.101 0.000 1.196 101 H CB 2.590 32.312 29.762 -0.068 0.000 1.636 101 H HN 0.472 nan 8.280 nan 0.000 0.531 102 I N 0.818 121.451 120.570 0.105 0.000 2.235 102 I HA -0.147 4.023 4.170 0.000 0.000 0.241 102 I C 1.237 177.388 176.117 0.058 0.000 1.085 102 I CA 0.800 62.149 61.300 0.081 0.000 1.378 102 I CB 0.024 38.099 38.000 0.126 0.000 1.076 102 I HN 0.405 nan 8.210 nan 0.000 0.415 103 S N 1.086 116.816 115.700 0.051 0.000 2.632 103 S HA 0.120 4.590 4.470 0.000 0.000 0.267 103 S C 0.200 174.792 174.600 -0.013 0.000 1.276 103 S CA -0.728 57.480 58.200 0.014 0.000 0.998 103 S CB 0.905 64.105 63.200 -0.001 0.000 0.953 103 S HN 0.245 nan 8.310 nan 0.000 0.547 104 N N 1.379 120.063 118.700 -0.025 0.000 2.406 104 N HA 0.010 4.750 4.740 0.000 0.000 0.269 104 N C 0.671 176.112 175.510 -0.114 0.000 1.210 104 N CA 0.030 53.055 53.050 -0.040 0.000 0.966 104 N CB 0.758 39.240 38.487 -0.009 0.000 1.293 104 N HN 0.554 nan 8.380 nan 0.000 0.491 105 V N 4.707 124.484 119.914 -0.229 0.000 2.970 105 V HA -0.102 4.018 4.120 0.000 0.000 0.260 105 V C 1.482 177.321 176.094 -0.424 0.000 1.100 105 V CA 1.253 63.334 62.300 -0.365 0.000 1.122 105 V CB -0.664 30.872 31.823 -0.479 0.000 0.721 105 V HN 0.691 nan 8.190 nan 0.000 0.483 106 H N -0.715 118.274 119.070 -0.135 0.000 2.551 106 H HA 0.289 4.845 4.556 -0.000 0.000 0.266 106 H C 2.001 177.250 175.328 -0.132 0.000 0.964 106 H CA 0.947 56.908 56.048 -0.145 0.000 1.180 106 H CB 0.194 29.888 29.762 -0.114 0.000 1.408 106 H HN 0.516 nan 8.280 nan 0.000 0.563 107 A N 0.780 123.581 122.820 -0.033 0.000 2.275 107 A HA 0.118 4.438 4.320 0.000 0.000 0.212 107 A C 1.679 179.210 177.584 -0.088 0.000 1.201 107 A CA -0.096 51.914 52.037 -0.046 0.000 0.843 107 A CB 0.234 19.216 19.000 -0.031 0.000 0.873 107 A HN 0.170 nan 8.150 nan 0.000 0.492 108 R N -0.165 120.249 120.500 -0.144 0.000 2.702 108 R HA 0.437 4.777 4.340 0.000 0.000 0.166 108 R C -0.496 175.653 176.300 -0.252 0.000 1.402 108 R CA -0.746 55.244 56.100 -0.183 0.000 1.077 108 R CB -0.188 29.986 30.300 -0.208 0.000 1.947 108 R HN 0.205 nan 8.270 nan 0.000 0.494 109 E N 1.161 121.120 120.200 -0.401 0.000 2.404 109 E HA -0.071 4.279 4.350 0.000 0.000 0.261 109 E C 0.513 176.765 176.600 -0.580 0.000 1.074 109 E CA 0.114 56.176 56.400 -0.563 0.000 0.917 109 E CB 0.714 29.788 29.700 -1.043 0.000 0.965 109 E HN 0.347 nan 8.360 nan 0.000 0.433 110 E N 1.540 121.513 120.200 -0.377 0.000 2.110 110 E HA -0.189 4.161 4.350 0.000 0.000 0.193 110 E C 1.318 177.847 176.600 -0.117 0.000 0.988 110 E CA 1.323 57.616 56.400 -0.178 0.000 0.804 110 E CB -0.208 29.487 29.700 -0.009 0.000 0.745 110 E HN 0.642 nan 8.360 nan 0.000 0.458 111 F N -0.729 119.216 119.950 -0.009 0.000 2.546 111 F HA 0.151 4.678 4.527 -0.000 0.000 0.298 111 F C 1.732 177.437 175.800 -0.158 0.000 1.120 111 F CA 0.521 58.525 58.000 0.006 0.000 1.456 111 F CB -0.375 38.607 39.000 -0.030 0.000 1.088 111 F HN -0.109 nan 8.300 nan 0.000 0.572 112 R N 0.525 120.704 120.500 -0.535 0.000 2.210 112 R HA 0.168 4.508 4.340 0.000 0.000 0.203 112 R C 1.838 177.882 176.300 -0.427 0.000 1.010 112 R CA 0.216 55.875 56.100 -0.735 0.000 1.008 112 R CB -0.179 29.673 30.300 -0.748 0.000 0.923 112 R HN 0.297 nan 8.270 nan 0.000 0.469 113 R N 0.332 120.614 120.500 -0.363 0.000 2.339 113 R HA 0.025 4.365 4.340 0.000 0.000 0.199 113 R C -0.071 175.989 176.300 -0.401 0.000 1.018 113 R CA 0.568 56.465 56.100 -0.338 0.000 1.036 113 R CB 0.074 30.183 30.300 -0.318 0.000 0.899 113 R HN 0.271 nan 8.270 nan 0.000 0.473 114 H N -0.680 118.394 119.070 0.008 0.000 2.505 114 H HA 0.260 4.816 4.556 -0.000 0.000 0.338 114 H C -0.719 174.640 175.328 0.052 0.000 1.057 114 H CA -0.368 55.683 56.048 0.006 0.000 1.202 114 H CB 2.132 31.863 29.762 -0.052 0.000 1.466 114 H HN -0.133 nan 8.280 nan 0.000 0.499 115 S N 2.567 118.328 115.700 0.101 0.000 2.532 115 S HA 0.219 4.689 4.470 0.000 0.000 0.299 115 S C 0.110 174.717 174.600 0.012 0.000 1.105 115 S CA -0.527 57.722 58.200 0.081 0.000 1.018 115 S CB 0.657 63.928 63.200 0.118 0.000 1.021 115 S HN 0.464 nan 8.310 nan 0.000 0.483 116 Y N 3.504 123.857 120.300 0.088 0.000 2.395 116 Y HA 0.200 4.750 4.550 -0.000 0.000 0.293 116 Y C 1.663 177.589 175.900 0.044 0.000 1.123 116 Y CA 0.939 59.077 58.100 0.062 0.000 1.227 116 Y CB 0.005 38.493 38.460 0.047 0.000 1.012 116 Y HN 0.599 nan 8.280 nan 0.000 0.552 117 L N -2.121 119.210 121.223 0.180 0.000 2.375 117 L HA -0.050 4.290 4.340 0.000 0.000 0.215 117 L C 2.268 179.181 176.870 0.073 0.000 1.108 117 L CA 0.376 55.280 54.840 0.106 0.000 0.830 117 L CB -0.378 41.722 42.059 0.069 0.000 0.959 117 L HN -0.031 nan 8.230 nan 0.000 0.457 118 S N 0.673 116.419 115.700 0.077 0.000 2.370 118 S HA -0.092 4.378 4.470 0.000 0.000 0.226 118 S C -0.424 174.201 174.600 0.042 0.000 1.033 118 S CA 1.515 59.748 58.200 0.054 0.000 1.011 118 S CB -0.914 62.326 63.200 0.067 0.000 0.852 118 S HN 0.317 nan 8.310 nan 0.000 0.457 119 P HA 0.064 nan 4.420 nan 0.000 0.226 119 P C 1.134 178.459 177.300 0.041 0.000 1.153 119 P CA 0.713 63.841 63.100 0.047 0.000 0.777 119 P CB -0.188 31.548 31.700 0.060 0.000 0.794 120 I N -5.871 114.727 120.570 0.045 0.000 4.070 120 I HA 0.400 4.570 4.170 0.000 0.000 0.328 120 I C 0.886 177.018 176.117 0.025 0.000 1.298 120 I CA -0.476 60.847 61.300 0.038 0.000 1.173 120 I CB -0.203 37.825 38.000 0.046 0.000 1.051 120 I HN -0.281 nan 8.210 nan 0.000 0.409 121 A N 1.245 124.074 122.820 0.015 0.000 2.287 121 A HA 0.498 4.818 4.320 0.000 0.000 0.273 121 A C 1.236 178.807 177.584 -0.021 0.000 1.091 121 A CA 0.136 52.169 52.037 -0.006 0.000 0.817 121 A CB 0.324 19.311 19.000 -0.022 0.000 1.069 121 A HN 0.256 nan 8.150 nan 0.000 0.492 122 T N 0.255 114.785 114.554 -0.040 0.000 2.770 122 T HA 0.292 4.642 4.350 0.000 0.000 0.263 122 T C 0.954 175.574 174.700 -0.133 0.000 1.039 122 T CA 1.445 63.504 62.100 -0.069 0.000 1.142 122 T CB -0.195 68.635 68.868 -0.064 0.000 0.868 122 T HN 1.158 nan 8.240 nan 0.000 0.435 123 G N -0.141 108.559 108.800 -0.166 0.000 2.690 123 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 123 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 123 G C -1.964 172.853 174.900 -0.139 0.000 1.403 123 G CA -0.571 44.418 45.100 -0.184 0.000 0.864 123 G HN 0.148 nan 8.290 nan 0.000 0.480 124 V N 0.890 120.739 119.914 -0.109 0.000 2.577 124 V HA 0.517 4.637 4.120 0.000 0.000 0.303 124 V C -0.480 175.569 176.094 -0.074 0.000 1.042 124 V CA -0.540 61.713 62.300 -0.079 0.000 0.872 124 V CB 1.504 33.325 31.823 -0.004 0.000 0.998 124 V HN 0.641 nan 8.190 nan 0.000 0.423 125 I N 4.969 125.476 120.570 -0.106 0.000 2.389 125 I HA 0.640 4.810 4.170 0.000 0.000 0.288 125 I C -0.754 175.328 176.117 -0.057 0.000 0.999 125 I CA -0.717 60.530 61.300 -0.089 0.000 1.129 125 I CB 1.922 39.844 38.000 -0.130 0.000 1.288 125 I HN 0.318 nan 8.210 nan 0.000 0.444 126 V N 4.142 124.059 119.914 0.004 0.000 2.789 126 V HA 0.662 4.782 4.120 0.000 0.000 0.311 126 V C 0.773 176.883 176.094 0.027 0.000 1.073 126 V CA -0.397 61.929 62.300 0.044 0.000 0.921 126 V CB 1.503 33.373 31.823 0.078 0.000 1.009 126 V HN 1.006 nan 8.190 nan 0.000 0.426 127 G N 3.129 111.942 108.800 0.022 0.000 2.148 127 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 127 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 127 G C 0.312 175.219 174.900 0.012 0.000 0.981 127 G CA 0.504 45.614 45.100 0.016 0.000 0.670 127 G HN 0.693 nan 8.290 nan 0.000 0.528 128 L N 0.253 121.480 121.223 0.006 0.000 2.700 128 L HA 0.452 4.792 4.340 0.000 0.000 0.234 128 L C 1.886 178.768 176.870 0.019 0.000 1.156 128 L CA 0.313 55.157 54.840 0.006 0.000 0.946 128 L CB -0.405 41.651 42.059 -0.005 0.000 1.216 128 L HN 0.911 nan 8.230 nan 0.000 0.493 129 G N 1.231 110.048 108.800 0.029 0.000 2.528 129 G HA2 -0.386 3.574 3.960 0.000 0.000 0.262 129 G HA3 -0.386 3.574 3.960 0.000 0.000 0.262 129 G C 0.454 175.406 174.900 0.086 0.000 1.200 129 G CA 0.315 45.445 45.100 0.051 0.000 0.951 129 G HN 0.115 nan 8.290 nan 0.000 0.566 130 I N 0.965 121.598 120.570 0.105 0.000 2.617 130 I HA 0.065 4.235 4.170 0.000 0.000 0.256 130 I C 2.617 178.850 176.117 0.192 0.000 1.167 130 I CA 2.292 63.695 61.300 0.172 0.000 1.469 130 I CB -0.144 37.910 38.000 0.091 0.000 1.098 130 I HN 0.617 nan 8.210 nan 0.000 0.436 131 Q N 0.026 119.887 119.800 0.101 0.000 2.364 131 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 131 Q C 2.110 178.149 176.000 0.065 0.000 0.970 131 Q CA 1.068 56.916 55.803 0.076 0.000 0.888 131 Q CB -0.287 28.475 28.738 0.041 0.000 0.951 131 Q HN 0.645 nan 8.270 nan 0.000 0.469 132 G N -0.218 108.600 108.800 0.030 0.000 2.442 132 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 132 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 132 G C 0.785 175.620 174.900 -0.108 0.000 1.141 132 G CA 0.863 45.915 45.100 -0.080 0.000 0.763 132 G HN 0.408 nan 8.290 nan 0.000 0.554 133 Y N 0.565 120.848 120.300 -0.028 0.000 2.181 133 Y HA -0.008 4.542 4.550 -0.000 0.000 0.288 133 Y C 2.812 178.698 175.900 -0.023 0.000 1.146 133 Y CA 0.968 59.049 58.100 -0.033 0.000 1.164 133 Y CB -0.348 38.087 38.460 -0.041 0.000 0.982 133 Y HN 0.077 nan 8.280 nan 0.000 0.515 134 L N -0.687 120.624 121.223 0.147 0.000 2.141 134 L HA -0.205 4.135 4.340 0.000 0.000 0.209 134 L C 2.080 178.984 176.870 0.056 0.000 1.094 134 L CA 1.033 55.921 54.840 0.080 0.000 0.763 134 L CB -0.686 41.408 42.059 0.058 0.000 0.908 134 L HN 0.271 nan 8.230 nan 0.000 0.437 135 L N -0.270 120.977 121.223 0.040 0.000 2.141 135 L HA -0.107 4.233 4.340 0.000 0.000 0.209 135 L C 2.865 179.757 176.870 0.036 0.000 1.094 135 L CA 0.889 55.747 54.840 0.029 0.000 0.763 135 L CB -0.731 41.331 42.059 0.005 0.000 0.908 135 L HN 0.208 nan 8.230 nan 0.000 0.437 136 A N 0.280 123.111 122.820 0.018 0.000 1.930 136 A HA -0.100 4.220 4.320 0.000 0.000 0.217 136 A C 2.257 179.895 177.584 0.089 0.000 1.175 136 A CA 1.159 53.210 52.037 0.023 0.000 0.627 136 A CB -0.566 18.418 19.000 -0.027 0.000 0.815 136 A HN 0.345 nan 8.150 nan 0.000 0.443 137 L N -1.172 120.096 121.223 0.076 0.000 2.083 137 L HA -0.144 4.196 4.340 0.000 0.000 0.209 137 L C 2.728 179.646 176.870 0.080 0.000 1.083 137 L CA 1.636 56.520 54.840 0.073 0.000 0.752 137 L CB -0.403 41.687 42.059 0.053 0.000 0.899 137 L HN 0.393 nan 8.230 nan 0.000 0.433 138 R N -0.918 119.633 120.500 0.085 0.000 2.115 138 R HA -0.221 4.119 4.340 0.000 0.000 0.230 138 R C 2.398 178.769 176.300 0.119 0.000 1.111 138 R CA 1.294 57.444 56.100 0.083 0.000 0.976 138 R CB -0.263 30.081 30.300 0.073 0.000 0.870 138 R HN 0.313 nan 8.270 nan 0.000 0.445 139 Y N 0.747 121.058 120.300 0.017 0.000 2.200 139 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 139 Y C 1.596 177.530 175.900 0.057 0.000 1.137 139 Y CA 1.568 59.672 58.100 0.007 0.000 1.163 139 Y CB -0.077 38.334 38.460 -0.083 0.000 0.988 139 Y HN 0.008 nan 8.280 nan 0.000 0.518 140 L N -0.301 120.945 121.223 0.038 0.000 2.217 140 L HA -0.053 4.287 4.340 0.000 0.000 0.211 140 L C 2.649 179.512 176.870 -0.013 0.000 1.107 140 L CA 0.805 55.635 54.840 -0.017 0.000 0.783 140 L CB -0.774 41.324 42.059 0.065 0.000 0.919 140 L HN 0.291 nan 8.230 nan 0.000 0.442 141 A N -0.114 122.710 122.820 0.006 0.000 2.066 141 A HA -0.127 4.193 4.320 0.000 0.000 0.218 141 A C 1.926 179.497 177.584 -0.022 0.000 1.157 141 A CA 1.180 53.216 52.037 -0.001 0.000 0.670 141 A CB -0.198 18.808 19.000 0.010 0.000 0.804 141 A HN 0.461 nan 8.150 nan 0.000 0.453 142 E N -1.576 118.610 120.200 -0.023 0.000 2.501 142 E HA 0.173 4.523 4.350 0.000 0.000 0.201 142 E C -0.491 175.955 176.600 -0.256 0.000 1.016 142 E CA -0.125 56.222 56.400 -0.089 0.000 0.920 142 E CB 0.283 29.953 29.700 -0.049 0.000 1.023 142 E HN 0.744 nan 8.360 nan 0.000 0.474 143 H N 0.000 118.925 119.070 -0.241 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.898 56.048 -0.250 0.000 1.023 143 H CB 0.000 29.473 29.762 -0.482 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496