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 3e7n_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.508 175.510 -0.003 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 1.839 122.236 120.400 -0.006 0.000 2.382 3 K HA 0.464 4.784 4.320 0.000 0.000 0.275 3 K C 0.452 177.047 176.600 -0.008 0.000 1.009 3 K CA 1.152 57.435 56.287 -0.007 0.000 0.970 3 K CB 0.954 33.450 32.500 -0.006 0.000 0.934 3 K HN 0.895 nan 8.250 nan 0.000 0.479 4 G N 0.263 109.058 108.800 -0.009 0.000 2.466 4 G HA2 -0.221 3.739 3.960 0.000 0.000 0.316 4 G HA3 -0.221 3.739 3.960 0.000 0.000 0.316 4 G C 0.286 175.179 174.900 -0.012 0.000 1.270 4 G CA -0.156 44.937 45.100 -0.012 0.000 0.982 4 G HN 0.608 nan 8.290 nan 0.000 0.506 5 T N -3.277 111.269 114.554 -0.013 0.000 3.004 5 T HA 0.443 4.793 4.350 0.000 0.000 0.266 5 T C 0.630 175.322 174.700 -0.014 0.000 0.986 5 T CA 1.011 63.102 62.100 -0.014 0.000 0.902 5 T CB 0.514 69.372 68.868 -0.016 0.000 1.118 5 T HN 1.270 nan 8.240 nan 0.000 0.522 6 V N 3.363 123.269 119.914 -0.013 0.000 2.299 6 V HA 0.380 4.500 4.120 0.000 0.000 0.255 6 V C 1.068 177.156 176.094 -0.010 0.000 1.100 6 V CA -0.203 62.090 62.300 -0.012 0.000 0.938 6 V CB 0.093 31.910 31.823 -0.011 0.000 1.139 6 V HN 0.463 nan 8.190 nan 0.000 0.490 7 L N 2.413 123.630 121.223 -0.010 0.000 2.416 7 L HA 0.192 4.532 4.340 0.000 0.000 0.216 7 L C 1.254 178.120 176.870 -0.007 0.000 1.098 7 L CA 0.167 55.002 54.840 -0.008 0.000 0.840 7 L CB -0.055 41.999 42.059 -0.008 0.000 0.981 7 L HN 0.599 nan 8.230 nan 0.000 0.462 8 N N 0.037 118.733 118.700 -0.007 0.000 2.483 8 N HA -0.080 4.660 4.740 0.000 0.000 0.264 8 N C 1.316 176.823 175.510 -0.005 0.000 1.197 8 N CA 0.425 53.471 53.050 -0.006 0.000 0.927 8 N CB 0.943 39.426 38.487 -0.007 0.000 1.065 8 N HN 0.080 nan 8.380 nan 0.000 0.461 9 S N 2.585 118.283 115.700 -0.003 0.000 2.368 9 S HA -0.093 4.377 4.470 0.000 0.000 0.224 9 S C 1.259 175.858 174.600 -0.002 0.000 1.029 9 S CA 0.632 58.831 58.200 -0.003 0.000 0.988 9 S CB -0.220 62.978 63.200 -0.002 0.000 0.838 9 S HN 0.610 nan 8.310 nan 0.000 0.462 10 E N 1.516 121.715 120.200 -0.002 0.000 2.107 10 E HA 0.079 4.429 4.350 0.000 0.000 0.191 10 E C 2.129 178.728 176.600 -0.002 0.000 0.982 10 E CA 0.774 57.174 56.400 -0.001 0.000 0.809 10 E CB -0.445 29.255 29.700 0.000 0.000 0.756 10 E HN 0.598 nan 8.360 nan 0.000 0.459 11 I N 1.092 121.660 120.570 -0.003 0.000 2.226 11 I HA -0.251 3.919 4.170 0.000 0.000 0.245 11 I C 2.372 178.487 176.117 -0.004 0.000 1.100 11 I CA 0.880 62.177 61.300 -0.004 0.000 1.374 11 I CB -0.201 37.794 38.000 -0.008 0.000 1.057 11 I HN -0.045 nan 8.210 nan 0.000 0.413 12 S N 0.002 115.700 115.700 -0.004 0.000 2.359 12 S HA -0.235 4.235 4.470 0.000 0.000 0.224 12 S C 2.185 176.784 174.600 -0.002 0.000 1.035 12 S CA 1.856 60.054 58.200 -0.004 0.000 1.018 12 S CB -0.374 62.824 63.200 -0.004 0.000 0.876 12 S HN 0.506 nan 8.310 nan 0.000 0.448 13 S N 0.650 116.348 115.700 -0.002 0.000 2.353 13 S HA -0.092 4.378 4.470 0.000 0.000 0.222 13 S C 1.959 176.558 174.600 -0.001 0.000 1.035 13 S CA 1.482 59.681 58.200 -0.001 0.000 1.025 13 S CB -0.564 62.636 63.200 -0.001 0.000 0.902 13 S HN 0.301 nan 8.310 nan 0.000 0.440 14 V N 1.330 121.244 119.914 -0.001 0.000 2.427 14 V HA -0.033 4.087 4.120 0.000 0.000 0.248 14 V C 2.123 178.217 176.094 0.000 0.000 1.051 14 V CA 1.854 64.154 62.300 -0.001 0.000 1.048 14 V CB -0.466 31.356 31.823 -0.001 0.000 0.666 14 V HN 0.613 nan 8.190 nan 0.000 0.456 15 I N 0.784 121.354 120.570 0.000 0.000 2.226 15 I HA -0.201 3.969 4.170 0.000 0.000 0.245 15 I C 2.629 178.747 176.117 0.003 0.000 1.100 15 I CA 1.849 63.150 61.300 0.002 0.000 1.374 15 I CB -0.434 37.566 38.000 0.001 0.000 1.057 15 I HN 0.527 nan 8.210 nan 0.000 0.413 16 S N 0.681 116.381 115.700 0.001 0.000 2.474 16 S HA -0.100 4.370 4.470 0.000 0.000 0.235 16 S C 1.962 176.563 174.600 0.003 0.000 0.997 16 S CA 0.621 58.822 58.200 0.002 0.000 0.949 16 S CB -0.335 62.865 63.200 0.000 0.000 0.766 16 S HN 0.419 nan 8.310 nan 0.000 0.517 17 R N 0.144 120.646 120.500 0.003 0.000 2.297 17 R HA 0.354 4.694 4.340 0.000 0.000 0.197 17 R C -0.048 176.255 176.300 0.006 0.000 0.943 17 R CA -0.112 55.989 56.100 0.003 0.000 1.038 17 R CB -0.172 30.128 30.300 0.001 0.000 0.957 17 R HN 0.415 nan 8.270 nan 0.000 0.484 18 L N 0.604 121.832 121.223 0.008 0.000 2.426 18 L HA 0.164 4.504 4.340 0.000 0.000 0.271 18 L C 0.922 177.805 176.870 0.021 0.000 1.169 18 L CA -0.190 54.657 54.840 0.012 0.000 0.836 18 L CB 0.832 42.899 42.059 0.015 0.000 1.112 18 L HN 0.062 nan 8.230 nan 0.000 0.465 19 G N 0.017 108.833 108.800 0.027 0.000 2.644 19 G HA2 0.231 4.191 3.960 0.000 0.000 0.307 19 G HA3 0.231 4.191 3.960 0.000 0.000 0.307 19 G C -1.072 173.882 174.900 0.089 0.000 1.250 19 G CA -0.567 44.564 45.100 0.051 0.000 0.996 19 G HN 0.702 nan 8.290 nan 0.000 0.489 20 H N -0.375 118.691 119.070 -0.007 0.000 3.094 20 H HA 0.054 4.610 4.556 0.000 0.000 0.320 20 H C 1.561 176.884 175.328 -0.009 0.000 1.000 20 H CA 1.747 57.790 56.048 -0.007 0.000 1.413 20 H CB 0.451 30.209 29.762 -0.006 0.000 1.405 20 H HN 1.009 nan 8.280 nan 0.000 0.586 21 T N 0.668 115.105 114.554 -0.195 0.000 7.013 21 T HA -0.235 4.115 4.350 0.000 0.000 0.288 21 T C 0.072 174.710 174.700 -0.102 0.000 2.146 21 T CA 1.017 62.978 62.100 -0.232 0.000 3.498 21 T CB -1.631 67.028 68.868 -0.348 0.000 1.517 21 T HN 0.674 nan 8.240 nan 0.000 1.113 22 D N 2.926 123.296 120.400 -0.051 0.000 2.423 22 D HA 0.471 5.111 4.640 0.000 0.000 0.238 22 D C 1.005 177.289 176.300 -0.027 0.000 1.142 22 D CA 1.317 55.297 54.000 -0.033 0.000 0.884 22 D CB 1.392 42.185 40.800 -0.013 0.000 1.199 22 D HN 0.853 nan 8.370 nan 0.000 0.438 23 T N -1.091 113.443 114.554 -0.033 0.000 2.932 23 T HA 0.644 4.994 4.350 0.000 0.000 0.289 23 T C -0.684 174.003 174.700 -0.022 0.000 1.039 23 T CA -0.961 61.120 62.100 -0.031 0.000 1.024 23 T CB 1.561 70.397 68.868 -0.055 0.000 1.090 23 T HN 0.117 nan 8.240 nan 0.000 0.496 24 L N 2.068 123.284 121.223 -0.012 0.000 2.436 24 L HA 0.713 5.053 4.340 0.000 0.000 0.268 24 L C -1.100 175.777 176.870 0.012 0.000 0.974 24 L CA -0.875 53.964 54.840 -0.002 0.000 0.826 24 L CB 2.184 44.246 42.059 0.004 0.000 1.291 24 L HN 0.751 nan 8.230 nan 0.000 0.406 25 V N 4.896 124.823 119.914 0.022 0.000 2.483 25 V HA 0.621 4.741 4.120 0.000 0.000 0.295 25 V C -0.429 175.718 176.094 0.089 0.000 1.035 25 V CA -0.797 61.544 62.300 0.068 0.000 0.896 25 V CB 1.854 33.715 31.823 0.063 0.000 0.986 25 V HN 0.469 nan 8.190 nan 0.000 0.447 26 V N 4.186 124.181 119.914 0.134 0.000 2.409 26 V HA 0.533 4.653 4.120 0.000 0.000 0.291 26 V C 0.074 176.346 176.094 0.297 0.000 1.020 26 V CA -0.383 61.981 62.300 0.106 0.000 0.848 26 V CB 1.411 33.175 31.823 -0.098 0.000 0.990 26 V HN 1.185 nan 8.190 nan 0.000 0.430 27 C N 2.638 122.097 119.300 0.264 0.000 2.973 27 C HA 0.951 5.411 4.460 0.000 0.000 0.329 27 C C -0.101 175.045 174.990 0.260 0.000 1.327 27 C CA -0.803 58.395 59.018 0.300 0.000 1.632 27 C CB 1.565 29.441 27.740 0.228 0.000 2.098 27 C HN 0.884 nan 8.230 nan 0.000 0.469 28 D N 0.696 121.200 120.400 0.174 0.000 2.451 28 D HA 0.492 5.132 4.640 0.000 0.000 0.259 28 D C 1.069 177.407 176.300 0.064 0.000 1.201 28 D CA -0.083 53.976 54.000 0.099 0.000 1.028 28 D CB 0.855 41.653 40.800 -0.002 0.000 1.095 28 D HN 0.884 nan 8.370 nan 0.000 0.539 29 A N -0.513 122.328 122.820 0.035 0.000 2.121 29 A HA 0.148 4.468 4.320 0.000 0.000 0.218 29 A C 1.856 179.448 177.584 0.013 0.000 1.154 29 A CA 1.351 53.402 52.037 0.024 0.000 0.679 29 A CB -1.033 17.974 19.000 0.013 0.000 0.795 29 A HN 0.668 nan 8.150 nan 0.000 0.458 30 G N -1.512 107.287 108.800 -0.002 0.000 3.159 30 G HA2 0.388 4.348 3.960 0.000 0.000 0.232 30 G HA3 0.388 4.348 3.960 0.000 0.000 0.232 30 G C 0.254 175.165 174.900 0.018 0.000 1.116 30 G CA -0.196 44.898 45.100 -0.010 0.000 0.767 30 G HN 0.355 nan 8.290 nan 0.000 0.547 31 L N 2.872 124.125 121.223 0.050 0.000 2.410 31 L HA 0.398 4.738 4.340 0.000 0.000 0.273 31 L C -1.700 175.220 176.870 0.083 0.000 1.152 31 L CA -1.740 53.159 54.840 0.099 0.000 0.855 31 L CB 0.595 42.748 42.059 0.157 0.000 1.129 31 L HN -0.086 nan 8.230 nan 0.000 0.463 32 P HA 0.224 nan 4.420 nan 0.000 0.275 32 P C -1.017 176.316 177.300 0.056 0.000 1.228 32 P CA -0.037 63.096 63.100 0.055 0.000 0.786 32 P CB 0.876 32.604 31.700 0.046 0.000 0.927 33 I N 3.569 124.163 120.570 0.040 0.000 2.382 33 I HA 0.253 4.423 4.170 0.000 0.000 0.286 33 I C -2.047 174.081 176.117 0.019 0.000 1.002 33 I CA -2.368 58.952 61.300 0.033 0.000 1.135 33 I CB 1.599 39.619 38.000 0.033 0.000 1.288 33 I HN 0.176 nan 8.210 nan 0.000 0.448 34 P HA 0.114 nan 4.420 nan 0.000 0.269 34 P C 0.146 177.446 177.300 0.001 0.000 1.209 34 P CA -0.296 62.805 63.100 0.002 0.000 0.776 34 P CB 0.411 32.106 31.700 -0.008 0.000 0.876 35 N N -0.266 118.434 118.700 0.000 0.000 2.515 35 N HA -0.110 4.630 4.740 0.000 0.000 0.185 35 N C 0.913 176.421 175.510 -0.004 0.000 1.109 35 N CA 0.669 53.719 53.050 -0.000 0.000 0.903 35 N CB -0.883 37.605 38.487 0.001 0.000 0.969 35 N HN 0.366 nan 8.380 nan 0.000 0.450 36 S N -1.807 113.889 115.700 -0.007 0.000 2.607 36 S HA 0.087 4.557 4.470 0.000 0.000 0.224 36 S C 0.228 174.821 174.600 -0.012 0.000 0.969 36 S CA -0.267 57.927 58.200 -0.010 0.000 0.927 36 S CB -0.434 62.758 63.200 -0.014 0.000 0.772 36 S HN 0.196 nan 8.310 nan 0.000 0.533 37 T N 1.805 116.354 114.554 -0.009 0.000 2.906 37 T HA 0.739 5.089 4.350 0.000 0.000 0.295 37 T C -0.343 174.356 174.700 -0.003 0.000 1.061 37 T CA -0.466 61.628 62.100 -0.009 0.000 1.000 37 T CB 1.715 70.576 68.868 -0.011 0.000 1.103 37 T HN 0.365 nan 8.240 nan 0.000 0.486 38 A N 1.999 124.817 122.820 -0.002 0.000 2.425 38 A HA 0.546 4.866 4.320 0.000 0.000 0.249 38 A C 0.359 177.947 177.584 0.006 0.000 1.084 38 A CA -0.300 51.737 52.037 0.001 0.000 0.781 38 A CB 0.140 19.140 19.000 0.000 0.000 1.019 38 A HN 0.753 nan 8.150 nan 0.000 0.490 39 R N 2.958 123.462 120.500 0.008 0.000 2.246 39 R HA 0.516 4.856 4.340 0.000 0.000 0.332 39 R C -1.452 174.855 176.300 0.012 0.000 0.974 39 R CA -0.317 55.791 56.100 0.013 0.000 0.837 39 R CB 0.338 30.646 30.300 0.013 0.000 1.145 39 R HN 0.706 nan 8.270 nan 0.000 0.467 40 I N 4.410 124.988 120.570 0.014 0.000 2.371 40 I HA 0.161 4.331 4.170 0.000 0.000 0.282 40 I C -0.057 176.069 176.117 0.015 0.000 1.031 40 I CA -0.605 60.702 61.300 0.011 0.000 1.180 40 I CB 1.210 39.215 38.000 0.008 0.000 1.336 40 I HN 0.567 nan 8.210 nan 0.000 0.467 44 L N 2.162 123.392 121.223 0.012 0.000 2.262 44 L HA 0.618 4.958 4.340 0.000 0.000 0.197 44 L C 0.757 177.632 176.870 0.008 0.000 1.073 44 L CA 2.419 57.264 54.840 0.009 0.000 0.800 44 L CB 0.362 42.425 42.059 0.007 0.000 0.987 44 L HN 1.067 nan 8.230 nan 0.000 0.470 45 T N -2.130 112.429 114.554 0.009 0.000 2.711 45 T HA 0.307 4.657 4.350 0.000 0.000 0.302 45 T C -1.614 173.091 174.700 0.009 0.000 1.373 45 T CA -0.629 61.475 62.100 0.008 0.000 1.000 45 T CB 1.003 69.874 68.868 0.006 0.000 1.483 45 T HN 0.066 nan 8.240 nan 0.000 0.499 46 Q N 0.935 120.739 119.800 0.007 0.000 2.320 46 Q HA 0.382 4.722 4.340 0.000 0.000 0.311 46 Q C 1.370 177.376 176.000 0.010 0.000 1.083 46 Q CA 1.996 57.803 55.803 0.007 0.000 1.001 46 Q CB -0.249 28.491 28.738 0.002 0.000 1.074 46 Q HN 1.191 nan 8.270 nan 0.000 0.379 47 G N 1.288 110.097 108.800 0.016 0.000 2.184 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 47 G C -0.157 174.756 174.900 0.022 0.000 0.975 47 G CA 0.091 45.204 45.100 0.022 0.000 0.642 47 G HN 0.521 nan 8.290 nan 0.000 0.536 48 V N 2.536 122.461 119.914 0.019 0.000 2.482 48 V HA 0.537 4.657 4.120 0.000 0.000 0.295 48 V C -1.855 174.249 176.094 0.015 0.000 1.026 48 V CA -1.388 60.921 62.300 0.015 0.000 0.856 48 V CB 2.433 34.262 31.823 0.009 0.000 1.001 48 V HN 0.180 nan 8.190 nan 0.000 0.424 49 P HA 0.272 nan 4.420 nan 0.000 0.276 49 P C -0.103 177.215 177.300 0.029 0.000 1.252 49 P CA -0.175 62.932 63.100 0.013 0.000 0.802 49 P CB 1.207 32.907 31.700 0.000 0.000 1.035 50 S N 1.302 117.022 115.700 0.032 0.000 2.614 50 S HA 0.254 4.724 4.470 0.000 0.000 0.265 50 S C 0.346 175.003 174.600 0.095 0.000 1.303 50 S CA -0.584 57.657 58.200 0.069 0.000 1.000 50 S CB -0.110 63.127 63.200 0.061 0.000 0.935 50 S HN 0.411 nan 8.310 nan 0.000 0.551 54 V N 0.762 120.592 119.914 -0.139 0.000 2.307 54 V HA -0.189 3.931 4.120 0.000 0.000 0.245 54 V C 2.067 178.049 176.094 -0.187 0.000 1.045 54 V CA 1.994 64.207 62.300 -0.144 0.000 1.024 54 V CB -0.428 31.317 31.823 -0.130 0.000 0.651 54 V HN 0.152 nan 8.190 nan 0.000 0.449 55 V N 0.783 120.504 119.914 -0.321 0.000 2.287 55 V HA -0.324 3.796 4.120 0.000 0.000 0.248 55 V C 2.440 178.469 176.094 -0.109 0.000 1.053 55 V CA 2.519 64.659 62.300 -0.266 0.000 1.027 55 V CB -0.716 30.876 31.823 -0.385 0.000 0.646 55 V HN 0.671 nan 8.190 nan 0.000 0.447 56 D N 0.027 120.309 120.400 -0.197 0.000 2.092 56 D HA -0.155 4.485 4.640 0.000 0.000 0.193 56 D C 2.044 178.330 176.300 -0.023 0.000 0.994 56 D CA 1.815 55.726 54.000 -0.149 0.000 0.828 56 D CB -0.244 40.399 40.800 -0.260 0.000 0.963 56 D HN 0.226 nan 8.370 nan 0.000 0.450 57 V N 0.007 119.888 119.914 -0.054 0.000 2.295 57 V HA -0.202 3.918 4.120 0.000 0.000 0.246 57 V C 2.775 178.859 176.094 -0.017 0.000 1.049 57 V CA 1.355 63.636 62.300 -0.031 0.000 1.024 57 V CB -0.430 31.370 31.823 -0.038 0.000 0.648 57 V HN 0.133 nan 8.190 nan 0.000 0.447 58 V N 1.038 120.937 119.914 -0.025 0.000 2.332 58 V HA -0.273 3.847 4.120 0.000 0.000 0.248 58 V C 2.694 178.792 176.094 0.007 0.000 1.055 58 V CA 2.615 64.906 62.300 -0.014 0.000 1.038 58 V CB -1.175 30.632 31.823 -0.026 0.000 0.651 58 V HN 0.838 nan 8.190 nan 0.000 0.450 59 T N -2.141 112.433 114.554 0.033 0.000 3.113 59 T HA -0.091 4.259 4.350 0.000 0.000 0.263 59 T C 1.769 176.490 174.700 0.034 0.000 1.143 59 T CA 0.639 62.769 62.100 0.049 0.000 1.090 59 T CB -0.345 68.584 68.868 0.102 0.000 0.922 59 T HN 0.437 nan 8.240 nan 0.000 0.521 60 R N 0.604 121.118 120.500 0.024 0.000 2.148 60 R HA 0.205 4.545 4.340 0.000 0.000 0.223 60 R C 1.374 177.670 176.300 -0.006 0.000 1.088 60 R CA 0.733 56.833 56.100 0.001 0.000 0.985 60 R CB 0.084 30.379 30.300 -0.008 0.000 0.880 60 R HN 0.574 nan 8.270 nan 0.000 0.451 64 V N 2.619 122.542 119.914 0.016 0.000 2.398 64 V HA 0.282 4.402 4.120 0.000 0.000 0.286 64 V C 1.223 177.331 176.094 0.023 0.000 1.026 64 V CA -0.100 62.213 62.300 0.021 0.000 0.868 64 V CB 1.680 33.511 31.823 0.014 0.000 0.982 64 V HN 0.837 nan 8.190 nan 0.000 0.443 65 E N 3.912 124.135 120.200 0.038 0.000 2.447 65 E HA 0.538 4.888 4.350 0.000 0.000 0.204 65 E C 0.389 177.007 176.600 0.030 0.000 0.977 65 E CA 0.478 56.902 56.400 0.040 0.000 0.950 65 E CB 1.064 30.811 29.700 0.078 0.000 0.975 65 E HN 0.719 nan 8.360 nan 0.000 0.496 66 A N 0.401 123.236 122.820 0.025 0.000 2.612 66 A HA 0.774 5.094 4.320 0.000 0.000 0.293 66 A C -1.579 176.014 177.584 0.014 0.000 1.075 66 A CA -0.353 51.692 52.037 0.013 0.000 0.680 66 A CB 1.762 20.766 19.000 0.007 0.000 1.279 66 A HN 0.296 nan 8.150 nan 0.000 0.411 67 A N 0.749 123.572 122.820 0.006 0.000 2.422 67 A HA 0.785 5.105 4.320 0.000 0.000 0.302 67 A C -1.058 176.523 177.584 -0.006 0.000 1.041 67 A CA -0.330 51.721 52.037 0.024 0.000 0.708 67 A CB 0.793 19.820 19.000 0.046 0.000 1.257 67 A HN 0.838 nan 8.150 nan 0.000 0.414 68 I N 2.324 122.921 120.570 0.046 0.000 2.433 68 I HA 0.521 4.691 4.170 0.000 0.000 0.292 68 I C -0.755 175.497 176.117 0.226 0.000 1.001 68 I CA -0.457 60.879 61.300 0.060 0.000 1.119 68 I CB 1.707 39.743 38.000 0.060 0.000 1.289 68 I HN 0.523 nan 8.210 nan 0.000 0.438 69 L N 4.370 125.649 121.223 0.094 0.000 2.350 69 L HA 0.727 5.067 4.340 0.000 0.000 0.260 69 L C 0.016 176.972 176.870 0.143 0.000 1.015 69 L CA -0.927 53.982 54.840 0.116 0.000 0.821 69 L CB 2.025 44.100 42.059 0.028 0.000 1.370 69 L HN 0.636 nan 8.230 nan 0.000 0.416 70 A N 0.178 122.956 122.820 -0.070 0.000 2.401 70 A HA 0.333 4.653 4.320 0.000 0.000 0.259 70 A C 1.044 178.614 177.584 -0.023 0.000 1.103 70 A CA -0.142 51.868 52.037 -0.045 0.000 0.789 70 A CB 0.347 19.243 19.000 -0.172 0.000 1.035 70 A HN 0.861 nan 8.150 nan 0.000 0.491 71 T N 1.983 116.538 114.554 0.001 0.000 2.778 71 T HA -0.152 4.198 4.350 0.000 0.000 0.269 71 T C 1.442 175.963 174.700 -0.299 0.000 1.050 71 T CA 2.251 64.278 62.100 -0.120 0.000 1.137 71 T CB -0.203 68.609 68.868 -0.093 0.000 0.860 71 T HN 0.809 nan 8.240 nan 0.000 0.468 72 E N 0.616 120.555 120.200 -0.433 0.000 2.209 72 E HA -0.011 4.339 4.350 0.000 0.000 0.196 72 E C 1.892 178.136 176.600 -0.593 0.000 0.993 72 E CA 0.328 56.313 56.400 -0.692 0.000 0.819 72 E CB -0.428 28.373 29.700 -1.499 0.000 0.745 72 E HN 0.507 nan 8.360 nan 0.000 0.477 73 I N 0.640 120.937 120.570 -0.456 0.000 2.361 73 I HA -0.334 3.836 4.170 0.000 0.000 0.251 73 I C 1.610 177.535 176.117 -0.319 0.000 1.133 73 I CA 1.234 62.356 61.300 -0.296 0.000 1.413 73 I CB 0.088 37.946 38.000 -0.236 0.000 1.073 73 I HN 0.070 nan 8.210 nan 0.000 0.424 74 K N 0.005 120.149 120.400 -0.426 0.000 2.002 74 K HA -0.208 4.112 4.320 0.000 0.000 0.209 74 K C 2.074 178.575 176.600 -0.165 0.000 1.048 74 K CA 1.304 57.369 56.287 -0.371 0.000 0.930 74 K CB -0.167 32.107 32.500 -0.377 0.000 0.714 74 K HN 0.367 nan 8.250 nan 0.000 0.438 75 Q N 0.335 120.033 119.800 -0.170 0.000 2.212 75 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 75 Q C 1.717 177.673 176.000 -0.073 0.000 0.950 75 Q CA 1.213 56.953 55.803 -0.105 0.000 0.863 75 Q CB 0.383 29.055 28.738 -0.110 0.000 0.944 75 Q HN 0.434 nan 8.270 nan 0.000 0.465 76 Q N -0.365 119.384 119.800 -0.085 0.000 2.319 76 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 76 Q C 0.196 176.198 176.000 0.004 0.000 0.884 76 Q CA 0.040 55.832 55.803 -0.018 0.000 0.938 76 Q CB 0.681 29.442 28.738 0.039 0.000 1.098 76 Q HN 0.035 nan 8.270 nan 0.000 0.517 77 N N 0.009 118.698 118.700 -0.017 0.000 2.639 77 N HA 0.103 4.843 4.740 0.000 0.000 0.265 77 N C -2.345 173.179 175.510 0.024 0.000 1.689 77 N CA -1.303 51.744 53.050 -0.005 0.000 0.813 77 N CB 0.897 39.372 38.487 -0.021 0.000 1.353 77 N HN -0.108 nan 8.380 nan 0.000 0.510 78 P HA -0.156 nan 4.420 nan 0.000 0.217 78 P C 1.310 178.665 177.300 0.092 0.000 1.150 78 P CA 1.073 64.228 63.100 0.091 0.000 0.832 78 P CB 0.691 32.422 31.700 0.052 0.000 0.787 79 Q N -0.794 119.037 119.800 0.051 0.000 2.061 79 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 79 Q C 2.140 178.173 176.000 0.055 0.000 0.984 79 Q CA 1.293 57.121 55.803 0.041 0.000 0.846 79 Q CB -0.683 28.070 28.738 0.026 0.000 0.902 79 Q HN 0.059 nan 8.270 nan 0.000 0.421 80 L N -0.186 121.069 121.223 0.053 0.000 2.072 80 L HA -0.168 4.172 4.340 0.000 0.000 0.205 80 L C 2.151 179.091 176.870 0.116 0.000 1.079 80 L CA 2.016 56.889 54.840 0.054 0.000 0.752 80 L CB -0.889 41.154 42.059 -0.026 0.000 0.906 80 L HN 0.403 nan 8.230 nan 0.000 0.436 81 H N -0.744 118.332 119.070 0.009 0.000 2.289 81 H HA -0.196 4.360 4.556 0.000 0.000 0.294 81 H C 1.838 177.211 175.328 0.076 0.000 1.095 81 H CA 1.758 57.834 56.048 0.047 0.000 1.256 81 H CB 0.432 30.213 29.762 0.032 0.000 1.359 81 H HN 0.344 nan 8.280 nan 0.000 0.487 82 E N -0.029 120.158 120.200 -0.023 0.000 2.031 82 E HA -0.114 4.236 4.350 0.000 0.000 0.193 82 E C 2.356 178.955 176.600 -0.001 0.000 0.994 82 E CA 1.506 57.855 56.400 -0.085 0.000 0.800 82 E CB -0.866 28.812 29.700 -0.036 0.000 0.752 82 E HN 0.529 nan 8.360 nan 0.000 0.447 83 T N 2.161 116.746 114.554 0.051 0.000 2.737 83 T HA -0.183 4.167 4.350 0.000 0.000 0.269 83 T C 1.913 176.694 174.700 0.134 0.000 1.040 83 T CA 1.328 63.478 62.100 0.084 0.000 1.142 83 T CB -0.313 68.608 68.868 0.089 0.000 0.861 83 T HN 0.039 nan 8.240 nan 0.000 0.456 84 L N 0.674 121.997 121.223 0.167 0.000 2.056 84 L HA 0.124 4.464 4.340 0.000 0.000 0.207 84 L C 2.161 179.139 176.870 0.180 0.000 1.078 84 L CA 1.466 56.451 54.840 0.241 0.000 0.749 84 L CB -0.655 41.596 42.059 0.320 0.000 0.901 84 L HN 0.234 nan 8.230 nan 0.000 0.433 85 L N -1.065 120.209 121.223 0.085 0.000 2.046 85 L HA -0.216 4.124 4.340 0.000 0.000 0.208 85 L C 2.346 179.241 176.870 0.041 0.000 1.077 85 L CA 1.791 56.652 54.840 0.034 0.000 0.747 85 L CB -1.151 40.865 42.059 -0.072 0.000 0.896 85 L HN 0.295 nan 8.230 nan 0.000 0.432 86 T N -2.125 112.459 114.554 0.050 0.000 2.720 86 T HA -0.272 4.078 4.350 0.000 0.000 0.268 86 T C 1.817 176.571 174.700 0.091 0.000 1.037 86 T CA 1.779 63.913 62.100 0.057 0.000 1.144 86 T CB -0.392 68.513 68.868 0.060 0.000 0.864 86 T HN 0.413 nan 8.240 nan 0.000 0.444 87 H N 1.159 120.255 119.070 0.043 0.000 2.353 87 H HA 0.090 4.646 4.556 0.000 0.000 0.300 87 H C 1.974 177.333 175.328 0.051 0.000 1.090 87 H CA 1.286 57.365 56.048 0.051 0.000 1.327 87 H CB -0.615 29.182 29.762 0.058 0.000 1.383 87 H HN 0.262 nan 8.280 nan 0.000 0.508 88 L N 0.004 121.178 121.223 -0.082 0.000 2.141 88 L HA -0.109 4.231 4.340 0.000 0.000 0.209 88 L C 2.602 179.417 176.870 -0.092 0.000 1.094 88 L CA 1.450 56.218 54.840 -0.120 0.000 0.763 88 L CB -0.380 41.678 42.059 -0.002 0.000 0.908 88 L HN 0.437 nan 8.230 nan 0.000 0.437 89 E N -0.009 120.162 120.200 -0.048 0.000 2.077 89 E HA -0.261 4.089 4.350 0.000 0.000 0.193 89 E C 2.188 178.753 176.600 -0.059 0.000 0.989 89 E CA 1.256 57.633 56.400 -0.038 0.000 0.800 89 E CB 0.108 29.799 29.700 -0.016 0.000 0.746 89 E HN 0.536 nan 8.360 nan 0.000 0.452 90 Q N -0.006 119.758 119.800 -0.061 0.000 2.123 90 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 90 Q C 2.205 178.188 176.000 -0.028 0.000 0.966 90 Q CA 0.715 56.491 55.803 -0.046 0.000 0.845 90 Q CB 0.003 28.764 28.738 0.040 0.000 0.907 90 Q HN 0.207 nan 8.270 nan 0.000 0.439 91 L N 1.312 122.470 121.223 -0.110 0.000 2.017 91 L HA -0.249 4.091 4.340 0.000 0.000 0.208 91 L C 2.484 179.340 176.870 -0.022 0.000 1.073 91 L CA 1.979 56.773 54.840 -0.077 0.000 0.745 91 L CB -0.526 41.395 42.059 -0.231 0.000 0.894 91 L HN 0.281 nan 8.230 nan 0.000 0.432 92 Q N -1.494 118.276 119.800 -0.051 0.000 2.119 92 Q HA -0.257 4.083 4.340 0.000 0.000 0.201 92 Q C 2.008 177.986 176.000 -0.036 0.000 0.972 92 Q CA 1.691 57.475 55.803 -0.032 0.000 0.847 92 Q CB -0.551 28.168 28.738 -0.032 0.000 0.903 92 Q HN 0.643 nan 8.270 nan 0.000 0.433 93 Q N 0.105 119.862 119.800 -0.072 0.000 2.050 93 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 93 Q C 1.814 177.740 176.000 -0.123 0.000 0.980 93 Q CA 1.852 57.583 55.803 -0.120 0.000 0.840 93 Q CB -0.119 28.504 28.738 -0.192 0.000 0.898 93 Q HN 0.677 nan 8.270 nan 0.000 0.424 94 H N -0.108 118.944 119.070 -0.029 0.000 2.421 94 H HA -0.079 4.477 4.556 0.000 0.000 0.298 94 H C 1.879 177.194 175.328 -0.022 0.000 1.087 94 H CA 1.127 57.161 56.048 -0.023 0.000 1.330 94 H CB 0.279 30.028 29.762 -0.022 0.000 1.388 94 H HN 0.248 nan 8.280 nan 0.000 0.526 95 Q N -0.742 119.108 119.800 0.083 0.000 2.331 95 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 95 Q C 1.181 177.190 176.000 0.015 0.000 0.944 95 Q CA 0.518 56.344 55.803 0.038 0.000 0.892 95 Q CB 0.770 29.518 28.738 0.017 0.000 0.983 95 Q HN 0.635 nan 8.270 nan 0.000 0.482 96 G N 2.339 111.140 108.800 0.003 0.000 2.160 96 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 96 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 96 G C -0.146 174.748 174.900 -0.011 0.000 1.022 96 G CA 0.531 45.626 45.100 -0.009 0.000 0.741 96 G HN 0.460 nan 8.290 nan 0.000 0.508 97 N N -1.226 117.468 118.700 -0.011 0.000 3.283 97 N HA 0.774 5.514 4.740 0.000 0.000 0.338 97 N C -0.801 174.703 175.510 -0.011 0.000 1.517 97 N CA -0.058 52.986 53.050 -0.010 0.000 0.733 97 N CB 1.353 39.835 38.487 -0.008 0.000 1.797 97 N HN 0.306 nan 8.380 nan 0.000 0.637 98 T N 0.042 114.593 114.554 -0.005 0.000 2.847 98 T HA 0.518 4.868 4.350 0.000 0.000 0.291 98 T C -0.782 173.918 174.700 0.001 0.000 0.998 98 T CA -0.673 61.425 62.100 -0.004 0.000 0.967 98 T CB -0.269 68.599 68.868 -0.001 0.000 0.954 98 T HN 0.404 nan 8.240 nan 0.000 0.441 99 I N 5.296 125.866 120.570 -0.001 0.000 2.337 99 I HA 0.286 4.456 4.170 0.000 0.000 0.291 99 I C 0.696 176.816 176.117 0.006 0.000 1.046 99 I CA -0.533 60.769 61.300 0.003 0.000 1.324 99 I CB 0.804 38.802 38.000 -0.003 0.000 1.409 99 I HN 0.454 nan 8.210 nan 0.000 0.494 100 K N 7.018 127.423 120.400 0.008 0.000 2.322 100 K HA 0.389 4.709 4.320 0.000 0.000 0.283 100 K C -0.940 175.653 176.600 -0.011 0.000 1.042 100 K CA -0.328 55.962 56.287 0.005 0.000 0.958 100 K CB 0.622 33.127 32.500 0.008 0.000 0.984 100 K HN 0.422 nan 8.250 nan 0.000 0.473 101 I N 3.276 123.834 120.570 -0.020 0.000 2.404 101 I HA 0.208 4.378 4.170 0.000 0.000 0.293 101 I C -0.401 175.627 176.117 -0.149 0.000 0.992 101 I CA -0.024 61.221 61.300 -0.091 0.000 1.149 101 I CB 1.968 39.926 38.000 -0.070 0.000 1.315 101 I HN 0.705 nan 8.210 nan 0.000 0.446 102 S N 4.078 119.613 115.700 -0.275 0.000 2.618 102 S HA 0.766 5.236 4.470 0.000 0.000 0.277 102 S C -1.420 172.907 174.600 -0.455 0.000 1.138 102 S CA -0.856 57.199 58.200 -0.242 0.000 0.844 102 S CB 1.425 64.592 63.200 -0.054 0.000 1.127 102 S HN 0.321 nan 8.310 nan 0.000 0.474 103 Y N 0.610 120.949 120.300 0.064 0.000 2.425 103 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 103 Y C 0.675 176.609 175.900 0.056 0.000 0.969 103 Y CA -0.425 57.707 58.100 0.053 0.000 1.052 103 Y CB 2.477 40.943 38.460 0.010 0.000 1.215 103 Y HN 1.034 nan 8.280 nan 0.000 0.451 104 T N -2.444 112.235 114.554 0.210 0.000 2.887 104 T HA 0.538 4.888 4.350 0.000 0.000 0.292 104 T C -0.076 174.712 174.700 0.146 0.000 1.087 104 T CA -0.982 61.212 62.100 0.158 0.000 1.009 104 T CB 1.276 70.236 68.868 0.153 0.000 1.203 104 T HN 0.641 nan 8.240 nan 0.000 0.518 105 T N -0.853 113.765 114.554 0.108 0.000 2.903 105 T HA 0.102 4.452 4.350 0.000 0.000 0.314 105 T C 1.091 175.890 174.700 0.165 0.000 1.078 105 T CA 0.262 62.419 62.100 0.094 0.000 1.114 105 T CB 0.307 69.218 68.868 0.070 0.000 0.987 105 T HN 0.862 nan 8.240 nan 0.000 0.548 106 H N 1.220 120.317 119.070 0.046 0.000 2.387 106 H HA -0.076 4.480 4.556 0.000 0.000 0.299 106 H C 1.981 177.420 175.328 0.186 0.000 1.099 106 H CA 2.276 58.391 56.048 0.113 0.000 1.315 106 H CB -0.032 29.809 29.762 0.132 0.000 1.380 106 H HN 0.713 nan 8.280 nan 0.000 0.513 107 E N 0.131 120.386 120.200 0.091 0.000 2.085 107 E HA -0.216 4.134 4.350 0.000 0.000 0.194 107 E C 2.236 178.847 176.600 0.018 0.000 0.994 107 E CA 1.357 57.769 56.400 0.019 0.000 0.801 107 E CB -0.314 29.416 29.700 0.050 0.000 0.743 107 E HN 0.554 nan 8.360 nan 0.000 0.453 108 Q N 0.066 119.903 119.800 0.061 0.000 2.123 108 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 108 Q C 1.965 178.002 176.000 0.061 0.000 0.966 108 Q CA 0.975 56.809 55.803 0.052 0.000 0.845 108 Q CB -0.582 28.193 28.738 0.060 0.000 0.907 108 Q HN 0.279 nan 8.270 nan 0.000 0.439 109 F N 0.862 120.790 119.950 -0.038 0.000 2.095 109 F HA -0.211 4.316 4.527 0.000 0.000 0.298 109 F C 1.814 177.569 175.800 -0.076 0.000 1.104 109 F CA 1.868 59.849 58.000 -0.031 0.000 1.232 109 F CB -0.018 38.998 39.000 0.028 0.000 0.987 109 F HN 0.024 nan 8.300 nan 0.000 0.475 110 K N 0.232 120.673 120.400 0.069 0.000 2.063 110 K HA -0.215 4.105 4.320 0.000 0.000 0.208 110 K C 2.052 178.608 176.600 -0.073 0.000 1.048 110 K CA 1.896 58.167 56.287 -0.027 0.000 0.928 110 K CB -0.175 32.268 32.500 -0.095 0.000 0.713 110 K HN 0.281 nan 8.250 nan 0.000 0.442 111 K N 0.691 121.054 120.400 -0.062 0.000 2.057 111 K HA -0.111 4.209 4.320 0.000 0.000 0.207 111 K C 2.040 178.582 176.600 -0.097 0.000 1.049 111 K CA 1.185 57.435 56.287 -0.062 0.000 0.931 111 K CB -0.136 32.342 32.500 -0.038 0.000 0.714 111 K HN 0.075 nan 8.250 nan 0.000 0.440 112 L N 0.964 122.099 121.223 -0.146 0.000 2.131 112 L HA -0.173 4.167 4.340 0.000 0.000 0.210 112 L C 2.606 179.348 176.870 -0.214 0.000 1.092 112 L CA 1.482 56.212 54.840 -0.184 0.000 0.759 112 L CB -1.061 40.863 42.059 -0.226 0.000 0.903 112 L HN 0.386 nan 8.230 nan 0.000 0.435 113 T N -2.685 111.714 114.554 -0.259 0.000 2.881 113 T HA -0.130 4.220 4.350 0.000 0.000 0.270 113 T C 1.909 176.546 174.700 -0.104 0.000 1.068 113 T CA 0.872 62.854 62.100 -0.197 0.000 1.131 113 T CB -0.340 68.436 68.868 -0.152 0.000 0.871 113 T HN 0.323 nan 8.240 nan 0.000 0.479 114 A N 1.995 124.764 122.820 -0.085 0.000 2.070 114 A HA -0.067 4.253 4.320 0.000 0.000 0.220 114 A C 1.959 179.512 177.584 -0.052 0.000 1.159 114 A CA 1.466 53.470 52.037 -0.054 0.000 0.656 114 A CB -0.426 18.548 19.000 -0.044 0.000 0.800 114 A HN 0.538 nan 8.150 nan 0.000 0.453 115 D N -0.278 120.082 120.400 -0.067 0.000 2.349 115 D HA 0.065 4.705 4.640 0.000 0.000 0.214 115 D C 0.947 177.213 176.300 -0.057 0.000 1.063 115 D CA 0.717 54.682 54.000 -0.058 0.000 0.847 115 D CB 0.103 40.865 40.800 -0.063 0.000 0.933 115 D HN 0.512 nan 8.370 nan 0.000 0.513 116 S N 0.129 115.792 115.700 -0.063 0.000 2.632 116 S HA 0.099 4.569 4.470 0.000 0.000 0.267 116 S C 1.254 175.834 174.600 -0.034 0.000 1.276 116 S CA -0.442 57.726 58.200 -0.053 0.000 0.998 116 S CB 2.048 65.212 63.200 -0.061 0.000 0.953 116 S HN -0.186 nan 8.310 nan 0.000 0.547 117 Q N 0.439 120.224 119.800 -0.025 0.000 2.187 117 Q HA 0.328 4.668 4.340 0.000 0.000 0.199 117 Q C 0.664 176.657 176.000 -0.011 0.000 0.957 117 Q CA 1.208 57.001 55.803 -0.016 0.000 0.857 117 Q CB -0.366 28.365 28.738 -0.012 0.000 0.929 117 Q HN 0.889 nan 8.270 nan 0.000 0.453 118 A N -0.604 122.210 122.820 -0.009 0.000 2.605 118 A HA 0.568 4.888 4.320 0.000 0.000 0.294 118 A C -1.394 176.194 177.584 0.005 0.000 1.062 118 A CA -0.617 51.420 52.037 -0.001 0.000 0.682 118 A CB 1.484 20.485 19.000 0.001 0.000 1.278 118 A HN -0.080 nan 8.150 nan 0.000 0.410 119 V N 2.114 122.037 119.914 0.015 0.000 2.384 119 V HA 0.406 4.526 4.120 0.000 0.000 0.287 119 V C -0.403 175.713 176.094 0.035 0.000 1.020 119 V CA -0.145 62.175 62.300 0.034 0.000 0.850 119 V CB 1.202 33.053 31.823 0.046 0.000 0.987 119 V HN 0.646 nan 8.190 nan 0.000 0.436 120 I N 5.373 125.966 120.570 0.039 0.000 2.297 120 I HA 0.441 4.611 4.170 0.000 0.000 0.291 120 I C 0.507 176.652 176.117 0.048 0.000 1.033 120 I CA -0.249 61.068 61.300 0.029 0.000 1.253 120 I CB 0.775 38.779 38.000 0.008 0.000 1.396 120 I HN 0.532 nan 8.210 nan 0.000 0.476 121 R N 5.471 125.999 120.500 0.046 0.000 2.254 121 R HA 0.366 4.706 4.340 0.000 0.000 0.318 121 R C 0.099 176.430 176.300 0.052 0.000 1.031 121 R CA -0.222 55.915 56.100 0.061 0.000 0.905 121 R CB 1.076 31.406 30.300 0.051 0.000 1.050 121 R HN 0.807 nan 8.270 nan 0.000 0.456 122 S N 2.075 117.820 115.700 0.076 0.000 2.730 122 S HA 0.367 4.837 4.470 0.000 0.000 0.284 122 S C 0.947 175.587 174.600 0.067 0.000 1.153 122 S CA -0.472 57.769 58.200 0.069 0.000 0.995 122 S CB 1.723 64.986 63.200 0.104 0.000 1.058 122 S HN 0.688 nan 8.310 nan 0.000 0.552 123 G N -0.608 108.225 108.800 0.055 0.000 3.088 123 G HA2 0.160 4.120 3.960 0.000 0.000 0.212 123 G HA3 0.160 4.120 3.960 0.000 0.000 0.212 123 G C 0.215 175.143 174.900 0.047 0.000 1.173 123 G CA -0.225 44.901 45.100 0.042 0.000 0.779 123 G HN 0.741 nan 8.290 nan 0.000 0.540 124 E N -0.403 119.843 120.200 0.076 0.000 2.415 124 E HA 0.181 4.531 4.350 0.000 0.000 0.263 124 E C 0.652 177.262 176.600 0.017 0.000 0.995 124 E CA -0.077 56.363 56.400 0.066 0.000 0.915 124 E CB 0.494 30.269 29.700 0.125 0.000 0.951 124 E HN 0.047 nan 8.360 nan 0.000 0.449 125 C N 3.310 122.607 119.300 -0.005 0.000 3.070 125 C HA 0.195 4.655 4.460 0.000 0.000 0.280 125 C C 0.533 175.488 174.990 -0.058 0.000 1.264 125 C CA 0.341 59.340 59.018 -0.031 0.000 1.690 125 C CB -1.204 26.523 27.740 -0.022 0.000 2.049 125 C HN 0.759 nan 8.230 nan 0.000 0.636 126 S N 2.289 117.953 115.700 -0.060 0.000 2.600 126 S HA 0.392 4.862 4.470 0.000 0.000 0.265 126 S C -2.863 171.659 174.600 -0.130 0.000 1.325 126 S CA -0.618 57.535 58.200 -0.078 0.000 1.002 126 S CB -0.078 63.084 63.200 -0.063 0.000 0.921 126 S HN 0.184 nan 8.310 nan 0.000 0.554 127 P HA 0.276 nan 4.420 nan 0.000 0.275 127 P C -0.736 176.464 177.300 -0.167 0.000 1.227 127 P CA -0.115 62.846 63.100 -0.232 0.000 0.781 127 P CB -0.343 31.286 31.700 -0.117 0.000 0.906 128 Y N -0.470 119.675 120.300 -0.260 0.000 4.079 128 Y HA -0.236 4.314 4.550 0.000 0.000 0.223 128 Y C 0.896 176.588 175.900 -0.346 0.000 1.155 128 Y CA 0.683 58.584 58.100 -0.331 0.000 1.805 128 Y CB -2.623 35.636 38.460 -0.335 0.000 1.571 128 Y HN 0.468 nan 8.280 nan 0.000 0.654 129 A N 1.151 123.805 122.820 -0.278 0.000 3.037 129 A HA 0.445 4.765 4.320 0.000 0.000 0.272 129 A C 0.243 177.556 177.584 -0.452 0.000 1.723 129 A CA -0.189 51.490 52.037 -0.596 0.000 1.413 129 A CB -0.361 18.296 19.000 -0.572 0.000 1.112 129 A HN 0.360 nan 8.150 nan 0.000 0.606 130 N N 0.125 118.684 118.700 -0.235 0.000 2.260 130 N HA 0.489 5.229 4.740 0.000 0.000 0.293 130 N C -1.706 173.971 175.510 0.278 0.000 1.058 130 N CA -0.334 52.803 53.050 0.145 0.000 0.824 130 N CB 2.443 40.932 38.487 0.002 0.000 1.551 130 N HN 0.204 nan 8.380 nan 0.000 0.475 131 V N 2.470 122.744 119.914 0.600 0.000 2.841 131 V HA 0.551 4.671 4.120 0.000 0.000 0.310 131 V C -1.063 175.297 176.094 0.444 0.000 1.090 131 V CA -0.720 61.906 62.300 0.544 0.000 0.930 131 V CB 2.144 34.243 31.823 0.460 0.000 1.014 131 V HN 0.553 nan 8.190 nan 0.000 0.425 132 I N 6.853 127.620 120.570 0.329 0.000 2.315 132 I HA 0.394 4.564 4.170 0.000 0.000 0.291 132 I C -0.519 175.644 176.117 0.075 0.000 1.006 132 I CA -0.348 61.001 61.300 0.082 0.000 1.265 132 I CB 1.348 39.280 38.000 -0.113 0.000 1.387 132 I HN 0.387 nan 8.210 nan 0.000 0.475 133 L N 6.266 127.520 121.223 0.051 0.000 2.295 133 L HA 0.471 4.811 4.340 0.000 0.000 0.285 133 L C -0.719 176.160 176.870 0.015 0.000 1.035 133 L CA -0.580 54.284 54.840 0.039 0.000 0.806 133 L CB 1.536 43.618 42.059 0.039 0.000 1.214 133 L HN 0.620 nan 8.230 nan 0.000 0.426 134 C N 2.470 121.779 119.300 0.014 0.000 2.329 134 C HA 0.723 5.183 4.460 0.000 0.000 0.329 134 C C 0.788 175.797 174.990 0.032 0.000 1.275 134 C CA -1.129 57.894 59.018 0.007 0.000 1.726 134 C CB 0.711 28.448 27.740 -0.005 0.000 2.291 134 C HN 0.862 nan 8.230 nan 0.000 0.514 135 A N 2.647 125.490 122.820 0.039 0.000 2.409 135 A HA 0.748 5.068 4.320 0.000 0.000 0.262 135 A C 0.480 178.161 177.584 0.162 0.000 1.113 135 A CA 0.388 52.468 52.037 0.072 0.000 0.790 135 A CB -0.104 18.933 19.000 0.061 0.000 1.046 135 A HN 1.549 nan 8.150 nan 0.000 0.496 136 G N -0.102 108.777 108.800 0.132 0.000 2.556 136 G HA2 0.632 4.592 3.960 0.000 0.000 0.294 136 G HA3 0.632 4.592 3.960 0.000 0.000 0.294 136 G C -1.048 173.849 174.900 -0.004 0.000 1.516 136 G CA 0.176 45.360 45.100 0.139 0.000 0.824 136 G HN 1.969 nan 8.290 nan 0.000 0.535 137 V N -1.758 118.090 119.914 -0.111 0.000 2.962 137 V HA 0.904 5.024 4.120 0.000 0.000 0.313 137 V C 0.713 176.737 176.094 -0.118 0.000 1.099 137 V CA -0.085 62.163 62.300 -0.088 0.000 0.971 137 V CB 0.903 32.680 31.823 -0.076 0.000 1.028 137 V HN 1.509 nan 8.190 nan 0.000 0.430 138 T N 0.000 114.513 114.554 -0.069 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 138 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658