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 2rdm_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLEAVTILLA DDEAILLLDF ESTLTDAGFL VTAVSSGAKA IEXLKSGAAI DATA SEQUENCE DGVVTDIRFC QPPDGWQVAR VAREIDPNXP IVYISGHAAL EWASNGVPDS DATA SEQUENCE IILEKPFTSA QLITAVSQLL NARE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.014 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.209 63.200 0.014 0.000 0.593 1 L N 0.422 121.650 121.223 0.009 0.000 2.291 1 L HA 0.235 4.575 4.340 0.000 0.000 0.214 1 L C 2.469 179.342 176.870 0.004 0.000 1.120 1 L CA 1.405 56.249 54.840 0.007 0.000 0.799 1 L CB -0.311 41.751 42.059 0.004 0.000 0.925 1 L HN 0.865 nan 8.230 nan 0.000 0.446 2 E N -0.135 120.067 120.200 0.003 0.000 2.307 2 E HA 0.205 4.555 4.350 0.000 0.000 0.195 2 E C 0.362 176.958 176.600 -0.006 0.000 0.975 2 E CA 0.427 56.825 56.400 -0.003 0.000 0.878 2 E CB 0.500 30.198 29.700 -0.003 0.000 0.845 2 E HN 0.317 nan 8.360 nan 0.000 0.488 3 A N -0.464 122.359 122.820 0.004 0.000 2.479 3 A HA 0.658 4.978 4.320 0.000 0.000 0.296 3 A C -1.220 176.386 177.584 0.036 0.000 1.121 3 A CA -0.726 51.316 52.037 0.008 0.000 0.743 3 A CB 1.809 20.818 19.000 0.014 0.000 1.323 3 A HN -0.044 nan 8.150 nan 0.000 0.415 4 V N 1.393 121.345 119.914 0.063 0.000 2.407 4 V HA 0.471 4.591 4.120 0.000 0.000 0.278 4 V C 0.048 176.256 176.094 0.191 0.000 1.037 4 V CA -0.175 62.208 62.300 0.139 0.000 0.900 4 V CB 1.327 33.283 31.823 0.222 0.000 0.983 4 V HN 0.886 nan 8.190 nan 0.000 0.459 5 T N 6.544 121.174 114.554 0.126 0.000 2.767 5 T HA 0.559 4.910 4.350 0.000 0.000 0.284 5 T C -0.311 174.423 174.700 0.056 0.000 0.973 5 T CA -0.282 61.875 62.100 0.094 0.000 0.996 5 T CB 0.780 69.680 68.868 0.053 0.000 0.927 5 T HN 0.269 nan 8.240 nan 0.000 0.456 6 I N 3.974 124.562 120.570 0.029 0.000 2.378 6 I HA 0.320 4.490 4.170 0.000 0.000 0.291 6 I C -0.218 175.880 176.117 -0.032 0.000 0.992 6 I CA -1.157 60.109 61.300 -0.055 0.000 1.154 6 I CB 1.375 39.267 38.000 -0.180 0.000 1.315 6 I HN 0.460 nan 8.210 nan 0.000 0.448 7 L N 8.013 129.214 121.223 -0.037 0.000 2.313 7 L HA 0.378 4.719 4.340 0.000 0.000 0.282 7 L C -0.754 176.100 176.870 -0.027 0.000 1.092 7 L CA -0.113 54.714 54.840 -0.021 0.000 0.831 7 L CB 0.810 42.857 42.059 -0.021 0.000 1.159 7 L HN 0.500 nan 8.230 nan 0.000 0.442 8 L N 5.964 127.187 121.223 0.001 0.000 2.325 8 L HA 0.816 5.156 4.340 0.000 0.000 0.281 8 L C -0.591 176.320 176.870 0.068 0.000 1.004 8 L CA -0.182 54.672 54.840 0.023 0.000 0.823 8 L CB 1.384 43.471 42.059 0.048 0.000 1.236 8 L HN 0.729 nan 8.230 nan 0.000 0.415 9 A N 4.402 127.288 122.820 0.109 0.000 2.293 9 A HA 0.679 4.999 4.320 0.000 0.000 0.312 9 A C -1.165 176.636 177.584 0.362 0.000 1.309 9 A CA -0.466 51.692 52.037 0.202 0.000 0.839 9 A CB 0.286 19.406 19.000 0.200 0.000 1.155 9 A HN 0.688 nan 8.150 nan 0.000 0.501 10 D N 1.790 122.389 120.400 0.332 0.000 2.947 10 D HA 0.172 4.812 4.640 0.000 0.000 0.224 10 D C -0.346 176.118 176.300 0.274 0.000 1.230 10 D CA -0.305 53.883 54.000 0.313 0.000 0.871 10 D CB 2.111 43.092 40.800 0.301 0.000 1.671 10 D HN 0.333 nan 8.370 nan 0.000 0.507 11 D N 1.469 122.023 120.400 0.256 0.000 2.078 11 D HA -0.101 4.539 4.640 0.000 0.000 0.193 11 D C 0.259 176.626 176.300 0.112 0.000 0.990 11 D CA 1.201 55.321 54.000 0.200 0.000 0.827 11 D CB 0.337 41.231 40.800 0.156 0.000 0.975 11 D HN 0.628 nan 8.370 nan 0.000 0.451 12 E N -0.376 119.871 120.200 0.078 0.000 2.301 12 E HA 0.488 4.838 4.350 0.000 0.000 0.275 12 E C 0.593 177.200 176.600 0.012 0.000 1.030 12 E CA -0.313 56.107 56.400 0.034 0.000 0.852 12 E CB 1.675 31.380 29.700 0.010 0.000 1.060 12 E HN -0.016 nan 8.360 nan 0.000 0.401 13 A N 3.913 126.732 122.820 -0.001 0.000 1.877 13 A HA -0.199 4.122 4.320 0.000 0.000 0.216 13 A C 2.175 179.730 177.584 -0.048 0.000 1.186 13 A CA 1.770 53.799 52.037 -0.014 0.000 0.620 13 A CB -1.086 17.908 19.000 -0.010 0.000 0.822 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 I N -2.302 118.226 120.570 -0.069 0.000 2.208 14 I HA -0.228 3.943 4.170 0.000 0.000 0.245 14 I C 2.205 178.203 176.117 -0.199 0.000 1.097 14 I CA 1.645 62.878 61.300 -0.112 0.000 1.363 14 I CB -0.494 37.443 38.000 -0.105 0.000 1.051 14 I HN 0.217 nan 8.210 nan 0.000 0.413 15 L N -0.048 121.031 121.223 -0.240 0.000 2.095 15 L HA -0.050 4.290 4.340 0.000 0.000 0.204 15 L C 2.648 179.245 176.870 -0.454 0.000 1.080 15 L CA 0.870 55.401 54.840 -0.515 0.000 0.759 15 L CB -0.493 41.322 42.059 -0.407 0.000 0.914 15 L HN 0.317 nan 8.230 nan 0.000 0.439 16 L N -0.189 120.975 121.223 -0.098 0.000 2.013 16 L HA -0.255 4.085 4.340 0.000 0.000 0.212 16 L C 2.369 179.247 176.870 0.012 0.000 1.073 16 L CA 1.706 56.579 54.840 0.055 0.000 0.753 16 L CB -0.330 41.775 42.059 0.076 0.000 0.890 16 L HN 0.120 nan 8.230 nan 0.000 0.432 17 L N -0.605 120.590 121.223 -0.047 0.000 2.141 17 L HA -0.187 4.154 4.340 0.000 0.000 0.209 17 L C 2.244 179.076 176.870 -0.063 0.000 1.094 17 L CA 1.734 56.553 54.840 -0.036 0.000 0.763 17 L CB -1.527 40.508 42.059 -0.040 0.000 0.908 17 L HN 0.440 nan 8.230 nan 0.000 0.437 18 D N -0.188 120.108 120.400 -0.173 0.000 2.084 18 D HA -0.208 4.432 4.640 0.000 0.000 0.196 18 D C 2.118 178.358 176.300 -0.099 0.000 0.985 18 D CA 1.326 55.196 54.000 -0.217 0.000 0.826 18 D CB 0.025 40.564 40.800 -0.434 0.000 0.978 18 D HN 0.131 nan 8.370 nan 0.000 0.456 19 F N 1.168 121.127 119.950 0.015 0.000 2.134 19 F HA 0.028 4.555 4.527 0.000 0.000 0.299 19 F C 2.494 178.314 175.800 0.033 0.000 1.097 19 F CA 0.961 58.983 58.000 0.035 0.000 1.264 19 F CB -1.013 38.017 39.000 0.049 0.000 1.001 19 F HN 0.112 nan 8.300 nan 0.000 0.479 20 E N 0.597 120.911 120.200 0.190 0.000 2.051 20 E HA -0.211 4.139 4.350 0.000 0.000 0.192 20 E C 2.303 178.966 176.600 0.105 0.000 0.991 20 E CA 1.957 58.432 56.400 0.125 0.000 0.799 20 E CB -0.097 29.653 29.700 0.084 0.000 0.748 20 E HN 0.389 nan 8.360 nan 0.000 0.449 21 S N -0.561 115.186 115.700 0.077 0.000 2.383 21 S HA -0.117 4.353 4.470 0.000 0.000 0.227 21 S C 2.101 176.754 174.600 0.087 0.000 1.026 21 S CA 1.372 59.611 58.200 0.065 0.000 0.981 21 S CB -0.615 62.604 63.200 0.032 0.000 0.818 21 S HN 0.209 nan 8.310 nan 0.000 0.472 22 T N 3.234 117.853 114.554 0.109 0.000 2.684 22 T HA 0.016 4.366 4.350 0.000 0.000 0.267 22 T C 1.703 176.503 174.700 0.166 0.000 1.036 22 T CA 1.729 63.910 62.100 0.134 0.000 1.148 22 T CB -0.590 68.383 68.868 0.175 0.000 0.863 22 T HN 0.324 nan 8.240 nan 0.000 0.436 23 L N 1.024 122.354 121.223 0.178 0.000 2.093 23 L HA -0.078 4.263 4.340 0.000 0.000 0.208 23 L C 3.064 180.121 176.870 0.311 0.000 1.085 23 L CA 1.531 56.520 54.840 0.248 0.000 0.755 23 L CB -1.043 41.081 42.059 0.108 0.000 0.904 23 L HN 0.445 nan 8.230 nan 0.000 0.435 24 T N -4.198 110.467 114.554 0.185 0.000 2.867 24 T HA -0.153 4.198 4.350 0.000 0.000 0.268 24 T C 1.492 176.247 174.700 0.092 0.000 1.057 24 T CA 1.136 63.317 62.100 0.135 0.000 1.136 24 T CB -0.346 68.576 68.868 0.089 0.000 0.874 24 T HN 0.175 nan 8.240 nan 0.000 0.466 25 D N 2.281 122.735 120.400 0.090 0.000 2.144 25 D HA 0.039 4.680 4.640 0.000 0.000 0.199 25 D C 2.215 178.542 176.300 0.044 0.000 0.984 25 D CA 1.380 55.415 54.000 0.058 0.000 0.834 25 D CB -0.532 40.303 40.800 0.058 0.000 0.955 25 D HN 0.618 nan 8.370 nan 0.000 0.465 26 A N -0.577 122.296 122.820 0.088 0.000 2.235 26 A HA 0.389 4.709 4.320 0.000 0.000 0.208 26 A C 1.752 179.221 177.584 -0.192 0.000 1.172 26 A CA 1.231 53.288 52.037 0.033 0.000 0.786 26 A CB -0.063 19.065 19.000 0.214 0.000 0.804 26 A HN 0.281 nan 8.150 nan 0.000 0.479 27 G N -2.352 106.355 108.800 -0.154 0.000 2.184 27 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 27 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 27 G C -0.070 174.653 174.900 -0.295 0.000 0.995 27 G CA -0.135 44.814 45.100 -0.251 0.000 0.651 27 G HN 0.288 nan 8.290 nan 0.000 0.511 28 F N 0.943 120.901 119.950 0.013 0.000 2.375 28 F HA 0.659 5.186 4.527 0.001 0.000 0.333 28 F C 1.188 176.996 175.800 0.014 0.000 1.104 28 F CA -0.839 57.168 58.000 0.012 0.000 1.149 28 F CB 0.883 39.891 39.000 0.013 0.000 1.190 28 F HN -0.079 nan 8.300 nan 0.000 0.533 29 L N 3.010 124.353 121.223 0.199 0.000 2.349 29 L HA 0.428 4.768 4.340 0.000 0.000 0.275 29 L C -0.597 176.350 176.870 0.128 0.000 1.115 29 L CA -0.631 54.284 54.840 0.126 0.000 0.820 29 L CB 0.999 43.108 42.059 0.083 0.000 1.135 29 L HN 0.298 nan 8.230 nan 0.000 0.445 30 V N 1.935 121.904 119.914 0.091 0.000 2.487 30 V HA 0.272 4.392 4.120 0.000 0.000 0.298 30 V C -0.015 176.107 176.094 0.046 0.000 1.028 30 V CA -0.555 61.785 62.300 0.067 0.000 0.860 30 V CB 1.868 33.735 31.823 0.073 0.000 0.991 30 V HN 0.718 nan 8.190 nan 0.000 0.427 31 T N 4.859 119.432 114.554 0.033 0.000 2.781 31 T HA 0.575 4.926 4.350 0.000 0.000 0.305 31 T C 0.219 174.934 174.700 0.024 0.000 1.001 31 T CA -0.117 61.998 62.100 0.024 0.000 0.950 31 T CB 0.910 69.787 68.868 0.015 0.000 0.955 31 T HN 0.865 nan 8.240 nan 0.000 0.471 32 A N 3.725 126.564 122.820 0.030 0.000 2.274 32 A HA 0.753 5.073 4.320 0.000 0.000 0.309 32 A C 0.244 177.845 177.584 0.029 0.000 1.226 32 A CA -0.653 51.408 52.037 0.041 0.000 0.853 32 A CB 0.271 19.302 19.000 0.051 0.000 1.146 32 A HN 0.816 nan 8.150 nan 0.000 0.518 33 V N 0.561 120.492 119.914 0.029 0.000 3.001 33 V HA 0.807 4.927 4.120 0.000 0.000 0.314 33 V C 0.444 176.551 176.094 0.021 0.000 1.099 33 V CA 0.084 62.386 62.300 0.004 0.000 0.989 33 V CB 1.752 33.554 31.823 -0.036 0.000 1.040 33 V HN 1.150 nan 8.190 nan 0.000 0.434 34 S N 0.002 115.699 115.700 -0.005 0.000 2.554 34 S HA 0.433 4.904 4.470 0.000 0.000 0.226 34 S C 0.527 175.109 174.600 -0.029 0.000 0.980 34 S CA 0.294 58.516 58.200 0.037 0.000 0.939 34 S CB -0.561 62.663 63.200 0.041 0.000 0.832 34 S HN 1.865 nan 8.310 nan 0.000 0.486 35 S N -1.072 114.469 115.700 -0.264 0.000 2.607 35 S HA 0.715 5.186 4.470 0.000 0.000 0.273 35 S C 0.977 174.930 174.600 -1.077 0.000 1.148 35 S CA -0.294 57.498 58.200 -0.681 0.000 0.833 35 S CB 0.822 63.825 63.200 -0.328 0.000 1.130 35 S HN 0.183 nan 8.310 nan 0.000 0.470 36 G N 0.916 108.711 108.800 -1.675 0.000 2.418 36 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 36 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 36 G C 1.499 176.188 174.900 -0.352 0.000 1.158 36 G CA 0.992 45.577 45.100 -0.858 0.000 0.771 36 G HN 1.306 nan 8.290 nan 0.000 0.545 37 A N 0.812 123.466 122.820 -0.278 0.000 1.908 37 A HA -0.039 4.282 4.320 0.000 0.000 0.218 37 A C 2.312 179.819 177.584 -0.129 0.000 1.181 37 A CA 2.075 54.026 52.037 -0.143 0.000 0.627 37 A CB -0.360 18.579 19.000 -0.101 0.000 0.818 37 A HN 0.388 nan 8.150 nan 0.000 0.445 38 K N -0.437 119.865 120.400 -0.164 0.000 2.097 38 K HA 0.037 4.357 4.320 0.000 0.000 0.205 38 K C 2.311 178.849 176.600 -0.103 0.000 1.050 38 K CA 0.969 57.187 56.287 -0.115 0.000 0.938 38 K CB -0.301 32.133 32.500 -0.111 0.000 0.718 38 K HN 0.435 nan 8.250 nan 0.000 0.442 39 A N 1.391 124.126 122.820 -0.143 0.000 1.883 39 A HA -0.174 4.146 4.320 0.000 0.000 0.217 39 A C 2.119 179.669 177.584 -0.057 0.000 1.186 39 A CA 1.414 53.396 52.037 -0.092 0.000 0.624 39 A CB -0.626 18.315 19.000 -0.099 0.000 0.822 39 A HN 0.184 nan 8.150 nan 0.000 0.444 40 I N -0.345 120.188 120.570 -0.061 0.000 2.226 40 I HA -0.161 4.009 4.170 0.000 0.000 0.245 40 I C 1.637 177.739 176.117 -0.025 0.000 1.100 40 I CA 0.737 62.019 61.300 -0.030 0.000 1.374 40 I CB -0.299 37.688 38.000 -0.023 0.000 1.057 40 I HN 0.523 nan 8.210 nan 0.000 0.413 44 K N 0.665 121.062 120.400 -0.004 0.000 2.459 44 K HA 0.036 4.356 4.320 0.000 0.000 0.193 44 K C 1.817 178.416 176.600 -0.002 0.000 1.030 44 K CA 1.161 57.447 56.287 -0.002 0.000 1.026 44 K CB 0.163 32.661 32.500 -0.002 0.000 0.809 44 K HN 0.391 nan 8.250 nan 0.000 0.504 45 S N -0.525 115.172 115.700 -0.004 0.000 2.489 45 S HA 0.020 4.490 4.470 0.000 0.000 0.228 45 S C 1.539 176.138 174.600 -0.001 0.000 0.995 45 S CA 0.667 58.865 58.200 -0.003 0.000 0.934 45 S CB 0.012 63.210 63.200 -0.004 0.000 0.771 45 S HN 0.400 nan 8.310 nan 0.000 0.522 46 G N 0.728 109.528 108.800 0.000 0.000 2.175 46 G HA2 -0.086 3.874 3.960 0.000 0.000 0.244 46 G HA3 -0.086 3.874 3.960 0.000 0.000 0.244 46 G C 0.279 175.181 174.900 0.003 0.000 0.982 46 G CA -0.019 45.082 45.100 0.002 0.000 0.641 46 G HN 1.323 nan 8.290 nan 0.000 0.527 47 A N 0.254 123.076 122.820 0.002 0.000 2.531 47 A HA 0.667 4.988 4.320 0.000 0.000 0.236 47 A C 1.136 178.724 177.584 0.006 0.000 1.062 47 A CA 1.058 53.098 52.037 0.004 0.000 0.760 47 A CB 0.318 19.320 19.000 0.003 0.000 0.995 47 A HN 2.114 nan 8.150 nan 0.000 0.501 48 A N 2.745 125.571 122.820 0.009 0.000 2.475 48 A HA 0.493 4.813 4.320 0.000 0.000 0.293 48 A C -0.065 177.527 177.584 0.014 0.000 1.252 48 A CA 0.147 52.191 52.037 0.012 0.000 0.920 48 A CB -0.735 18.274 19.000 0.015 0.000 1.125 48 A HN 0.667 nan 8.150 nan 0.000 0.528 49 I N 2.536 123.112 120.570 0.010 0.000 2.418 49 I HA 0.253 4.423 4.170 0.000 0.000 0.287 49 I C -0.149 175.971 176.117 0.006 0.000 1.008 49 I CA -0.413 60.891 61.300 0.007 0.000 1.104 49 I CB 2.044 40.043 38.000 -0.002 0.000 1.264 49 I HN 0.621 nan 8.210 nan 0.000 0.438 50 D N 4.512 124.919 120.400 0.013 0.000 2.366 50 D HA 0.216 4.856 4.640 0.000 0.000 0.205 50 D C 0.697 176.993 176.300 -0.007 0.000 1.022 50 D CA 0.439 54.449 54.000 0.017 0.000 0.868 50 D CB 1.393 42.222 40.800 0.049 0.000 0.953 50 D HN 0.702 nan 8.370 nan 0.000 0.514 51 G N -0.207 108.572 108.800 -0.035 0.000 2.601 51 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 51 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 51 G C -1.804 173.039 174.900 -0.095 0.000 1.456 51 G CA -0.426 44.628 45.100 -0.076 0.000 0.804 51 G HN -0.075 nan 8.290 nan 0.000 0.499 52 V N 0.307 120.149 119.914 -0.120 0.000 2.525 52 V HA 0.573 4.694 4.120 0.000 0.000 0.299 52 V C -0.510 175.483 176.094 -0.168 0.000 1.034 52 V CA -0.695 61.535 62.300 -0.117 0.000 0.863 52 V CB 1.728 33.496 31.823 -0.091 0.000 0.999 52 V HN 0.674 nan 8.190 nan 0.000 0.423 53 V N 3.850 123.674 119.914 -0.151 0.000 2.350 53 V HA 0.636 4.756 4.120 0.000 0.000 0.285 53 V C 0.050 176.078 176.094 -0.110 0.000 1.014 53 V CA -0.152 62.038 62.300 -0.184 0.000 0.831 53 V CB 1.675 33.370 31.823 -0.212 0.000 1.000 53 V HN 0.924 nan 8.190 nan 0.000 0.433 54 T N 2.788 117.277 114.554 -0.107 0.000 2.886 54 T HA 0.412 4.762 4.350 0.000 0.000 0.292 54 T C -0.671 173.999 174.700 -0.050 0.000 1.012 54 T CA -0.617 61.493 62.100 0.017 0.000 0.982 54 T CB 1.420 70.349 68.868 0.103 0.000 1.018 54 T HN 0.628 nan 8.240 nan 0.000 0.451 55 D N 3.073 123.409 120.400 -0.107 0.000 2.390 55 D HA 0.113 4.753 4.640 0.000 0.000 0.236 55 D C 1.426 177.413 176.300 -0.521 0.000 1.189 55 D CA -0.428 53.346 54.000 -0.377 0.000 0.887 55 D CB 0.597 40.968 40.800 -0.715 0.000 1.198 55 D HN 0.308 nan 8.370 nan 0.000 0.444 56 I N 0.427 120.674 120.570 -0.540 0.000 2.339 56 I HA -0.062 4.108 4.170 0.000 0.000 0.245 56 I C 0.961 176.719 176.117 -0.598 0.000 1.096 56 I CA 1.184 62.065 61.300 -0.700 0.000 1.408 56 I CB -0.447 37.145 38.000 -0.680 0.000 1.092 56 I HN 0.147 nan 8.210 nan 0.000 0.423 57 R N -0.222 119.964 120.500 -0.523 0.000 2.393 57 R HA 0.514 4.854 4.340 0.000 0.000 0.310 57 R C -1.088 174.883 176.300 -0.548 0.000 0.968 57 R CA -0.407 55.478 56.100 -0.359 0.000 0.867 57 R CB 1.390 31.598 30.300 -0.153 0.000 1.124 57 R HN -0.149 nan 8.270 nan 0.000 0.450 58 F N -0.469 119.473 119.950 -0.014 0.000 2.611 58 F HA 0.298 4.826 4.527 0.001 0.000 0.374 58 F C 1.377 177.183 175.800 0.011 0.000 1.110 58 F CA -0.981 57.020 58.000 0.001 0.000 1.090 58 F CB 0.496 39.496 39.000 -0.000 0.000 1.388 58 F HN 0.474 nan 8.300 nan 0.000 0.501 59 C N -0.605 118.835 119.300 0.233 0.000 2.429 59 C HA -0.069 4.391 4.460 0.000 0.000 0.277 59 C C 0.696 175.751 174.990 0.107 0.000 1.262 59 C CA 0.733 59.826 59.018 0.126 0.000 1.733 59 C CB -0.970 26.829 27.740 0.098 0.000 2.010 59 C HN 0.600 nan 8.230 nan 0.000 0.483 60 Q N -0.893 118.981 119.800 0.124 0.000 2.451 60 Q HA 0.403 4.743 4.340 0.000 0.000 0.281 60 Q C -2.673 173.395 176.000 0.113 0.000 1.099 60 Q CA -1.635 54.223 55.803 0.091 0.000 0.806 60 Q CB 1.510 30.281 28.738 0.055 0.000 1.419 60 Q HN 0.076 nan 8.270 nan 0.000 0.427 61 P HA 0.052 nan 4.420 nan 0.000 0.269 61 P C -2.465 174.871 177.300 0.059 0.000 1.217 61 P CA -0.738 62.419 63.100 0.096 0.000 0.783 61 P CB -0.192 31.554 31.700 0.077 0.000 0.898 62 P HA 0.114 nan 4.420 nan 0.000 0.275 62 P C -0.670 176.735 177.300 0.175 0.000 1.227 62 P CA -0.154 63.000 63.100 0.091 0.000 0.781 62 P CB 0.448 32.182 31.700 0.057 0.000 0.906 63 D N 0.527 121.050 120.400 0.205 0.000 2.433 63 D HA 0.177 4.817 4.640 0.000 0.000 0.255 63 D C 1.673 178.113 176.300 0.234 0.000 1.226 63 D CA -0.530 53.611 54.000 0.237 0.000 1.015 63 D CB -0.489 40.383 40.800 0.119 0.000 1.091 63 D HN 0.357 nan 8.370 nan 0.000 0.527 64 G N -1.140 107.697 108.800 0.061 0.000 2.443 64 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 64 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 64 G C 1.039 176.006 174.900 0.112 0.000 1.131 64 G CA 0.119 45.257 45.100 0.063 0.000 0.775 64 G HN 0.666 nan 8.290 nan 0.000 0.547 65 W N 0.636 122.042 121.300 0.176 0.000 2.358 65 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 65 W C 2.973 179.582 176.519 0.149 0.000 1.208 65 W CA 0.837 58.261 57.345 0.131 0.000 1.274 65 W CB -0.156 29.309 29.460 0.008 0.000 1.138 65 W HN 0.222 nan 8.180 nan 0.000 0.515 66 Q N 0.194 120.191 119.800 0.329 0.000 2.119 66 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 66 Q C 2.196 178.298 176.000 0.169 0.000 0.972 66 Q CA 1.612 57.542 55.803 0.212 0.000 0.847 66 Q CB -0.536 28.301 28.738 0.165 0.000 0.903 66 Q HN 0.166 nan 8.270 nan 0.000 0.433 67 V N 1.089 121.109 119.914 0.176 0.000 2.287 67 V HA -0.322 3.798 4.120 0.000 0.000 0.248 67 V C 2.265 178.432 176.094 0.121 0.000 1.053 67 V CA 1.977 64.352 62.300 0.125 0.000 1.027 67 V CB -1.001 30.903 31.823 0.136 0.000 0.646 67 V HN 0.427 nan 8.190 nan 0.000 0.447 68 A N -0.250 122.684 122.820 0.190 0.000 1.933 68 A HA -0.199 4.121 4.320 0.000 0.000 0.218 68 A C 2.375 180.040 177.584 0.135 0.000 1.175 68 A CA 1.620 53.752 52.037 0.159 0.000 0.628 68 A CB -0.460 18.716 19.000 0.294 0.000 0.814 68 A HN 0.520 nan 8.150 nan 0.000 0.444 69 R N -0.609 119.986 120.500 0.157 0.000 2.073 69 R HA -0.091 4.249 4.340 0.000 0.000 0.234 69 R C 2.055 178.397 176.300 0.070 0.000 1.134 69 R CA 1.514 57.678 56.100 0.107 0.000 0.952 69 R CB -0.714 29.649 30.300 0.105 0.000 0.850 69 R HN 0.400 nan 8.270 nan 0.000 0.433 70 V N 1.335 121.290 119.914 0.067 0.000 2.295 70 V HA -0.261 3.859 4.120 0.000 0.000 0.246 70 V C 2.557 178.670 176.094 0.031 0.000 1.049 70 V CA 1.984 64.310 62.300 0.042 0.000 1.024 70 V CB -0.835 31.009 31.823 0.036 0.000 0.648 70 V HN 0.407 nan 8.190 nan 0.000 0.447 71 A N -0.179 122.660 122.820 0.032 0.000 1.908 71 A HA -0.232 4.088 4.320 0.000 0.000 0.218 71 A C 2.336 179.929 177.584 0.016 0.000 1.181 71 A CA 1.713 53.760 52.037 0.016 0.000 0.627 71 A CB -0.458 18.545 19.000 0.004 0.000 0.818 71 A HN 0.417 nan 8.150 nan 0.000 0.445 72 R N -0.358 120.158 120.500 0.027 0.000 2.153 72 R HA -0.025 4.315 4.340 0.000 0.000 0.218 72 R C 1.820 178.132 176.300 0.020 0.000 1.072 72 R CA 1.166 57.280 56.100 0.024 0.000 0.990 72 R CB -0.480 29.840 30.300 0.034 0.000 0.889 72 R HN 0.745 nan 8.270 nan 0.000 0.452 73 E N 0.424 120.637 120.200 0.022 0.000 2.077 73 E HA -0.137 4.213 4.350 0.000 0.000 0.193 73 E C 1.954 178.561 176.600 0.012 0.000 0.989 73 E CA 1.056 57.467 56.400 0.017 0.000 0.800 73 E CB -0.111 29.601 29.700 0.019 0.000 0.746 73 E HN 0.220 nan 8.360 nan 0.000 0.452 74 I N 0.499 121.076 120.570 0.012 0.000 2.233 74 I HA -0.148 4.022 4.170 0.000 0.000 0.243 74 I C 0.743 176.865 176.117 0.007 0.000 1.093 74 I CA 0.795 62.100 61.300 0.008 0.000 1.380 74 I CB 0.334 38.338 38.000 0.007 0.000 1.067 74 I HN -0.009 nan 8.210 nan 0.000 0.413 75 D N -0.189 120.216 120.400 0.007 0.000 2.479 75 D HA 0.164 4.804 4.640 0.000 0.000 0.246 75 D C -1.997 174.308 176.300 0.008 0.000 1.336 75 D CA -2.169 51.835 54.000 0.006 0.000 0.967 75 D CB 1.591 42.393 40.800 0.004 0.000 1.275 75 D HN -0.152 nan 8.370 nan 0.000 0.577 76 P HA -0.099 nan 4.420 nan 0.000 0.221 76 P C -0.208 177.098 177.300 0.010 0.000 1.145 76 P CA 0.677 63.783 63.100 0.010 0.000 0.795 76 P CB 0.503 32.208 31.700 0.008 0.000 0.775 80 I N 2.383 122.873 120.570 -0.132 0.000 2.439 80 I HA 0.411 4.581 4.170 0.000 0.000 0.285 80 I C -0.557 175.367 176.117 -0.322 0.000 1.021 80 I CA -0.799 60.350 61.300 -0.251 0.000 1.091 80 I CB 2.117 39.951 38.000 -0.277 0.000 1.242 80 I HN 0.080 nan 8.210 nan 0.000 0.439 81 V N 7.360 127.055 119.914 -0.366 0.000 2.409 81 V HA 0.400 4.520 4.120 0.000 0.000 0.291 81 V C -0.705 175.153 176.094 -0.393 0.000 1.020 81 V CA -0.721 61.372 62.300 -0.344 0.000 0.848 81 V CB 1.591 33.236 31.823 -0.296 0.000 0.990 81 V HN 0.402 nan 8.190 nan 0.000 0.430 82 Y N 4.483 124.697 120.300 -0.144 0.000 2.310 82 Y HA 0.611 5.162 4.550 0.001 0.000 0.326 82 Y C 0.385 176.114 175.900 -0.285 0.000 1.151 82 Y CA -0.681 57.307 58.100 -0.187 0.000 1.195 82 Y CB 1.040 39.431 38.460 -0.115 0.000 1.210 82 Y HN 0.435 nan 8.280 nan 0.000 0.483 83 I N 2.717 123.214 120.570 -0.123 0.000 2.460 83 I HA 0.534 4.704 4.170 0.000 0.000 0.298 83 I C -0.309 175.748 176.117 -0.100 0.000 0.989 83 I CA -0.445 60.760 61.300 -0.158 0.000 1.173 83 I CB 1.668 39.574 38.000 -0.157 0.000 1.338 83 I HN 0.690 nan 8.210 nan 0.000 0.456 84 S N 2.639 118.320 115.700 -0.032 0.000 2.550 84 S HA 0.550 5.020 4.470 0.000 0.000 0.270 84 S C 0.201 174.805 174.600 0.007 0.000 1.145 84 S CA -0.288 57.893 58.200 -0.032 0.000 0.852 84 S CB 1.581 64.755 63.200 -0.042 0.000 1.119 84 S HN 0.764 nan 8.310 nan 0.000 0.465 85 G N 0.522 109.297 108.800 -0.042 0.000 2.425 85 G HA2 0.089 4.049 3.960 0.000 0.000 0.213 85 G HA3 0.089 4.049 3.960 0.000 0.000 0.213 85 G C 1.019 175.742 174.900 -0.295 0.000 1.201 85 G CA 0.570 45.556 45.100 -0.191 0.000 0.799 85 G HN 0.818 nan 8.290 nan 0.000 0.534 86 H N 0.039 119.126 119.070 0.028 0.000 2.451 86 H HA 0.410 4.966 4.556 0.001 0.000 0.240 86 H C 1.090 176.443 175.328 0.042 0.000 1.071 86 H CA 0.342 56.409 56.048 0.031 0.000 1.477 86 H CB -0.188 29.589 29.762 0.025 0.000 1.376 86 H HN 0.311 nan 8.280 nan 0.000 0.549 87 A N 1.347 124.292 122.820 0.208 0.000 2.376 87 A HA 0.491 4.811 4.320 0.000 0.000 0.298 87 A C 0.841 178.520 177.584 0.159 0.000 1.271 87 A CA 0.473 52.602 52.037 0.154 0.000 0.926 87 A CB -0.075 19.010 19.000 0.141 0.000 1.141 87 A HN 0.583 nan 8.150 nan 0.000 0.539 88 A N 2.482 125.381 122.820 0.132 0.000 2.252 88 A HA 0.260 4.580 4.320 0.000 0.000 0.213 88 A C 1.486 179.186 177.584 0.193 0.000 1.188 88 A CA 0.323 52.447 52.037 0.144 0.000 0.863 88 A CB -0.160 18.868 19.000 0.047 0.000 0.893 88 A HN 0.806 nan 8.150 nan 0.000 0.495 89 L N 0.536 121.847 121.223 0.146 0.000 2.275 89 L HA -0.035 4.305 4.340 0.000 0.000 0.215 89 L C 1.853 178.782 176.870 0.097 0.000 1.119 89 L CA 1.710 56.626 54.840 0.126 0.000 0.790 89 L CB -0.440 41.666 42.059 0.078 0.000 0.919 89 L HN 0.499 nan 8.230 nan 0.000 0.443 90 E N -1.954 118.307 120.200 0.102 0.000 2.265 90 E HA -0.291 4.059 4.350 0.000 0.000 0.196 90 E C 1.707 178.142 176.600 -0.276 0.000 0.996 90 E CA 1.161 57.538 56.400 -0.038 0.000 0.832 90 E CB -0.369 29.399 29.700 0.114 0.000 0.756 90 E HN 0.667 nan 8.360 nan 0.000 0.491 91 W N 1.799 122.971 121.300 -0.213 0.000 2.342 91 W HA -0.189 4.471 4.660 -0.000 0.000 0.297 91 W C 2.297 178.654 176.519 -0.270 0.000 1.213 91 W CA 1.827 59.001 57.345 -0.287 0.000 1.251 91 W CB -0.164 29.310 29.460 0.025 0.000 1.136 91 W HN 0.023 nan 8.180 nan 0.000 0.526 92 A N -0.172 122.598 122.820 -0.083 0.000 2.019 92 A HA -0.197 4.123 4.320 0.000 0.000 0.219 92 A C 2.024 179.392 177.584 -0.360 0.000 1.164 92 A CA 2.409 54.303 52.037 -0.237 0.000 0.644 92 A CB -1.088 17.896 19.000 -0.027 0.000 0.805 92 A HN 0.395 nan 8.150 nan 0.000 0.449 93 S N -2.130 113.346 115.700 -0.373 0.000 2.505 93 S HA 0.129 4.599 4.470 0.000 0.000 0.216 93 S C 1.147 175.451 174.600 -0.492 0.000 1.018 93 S CA 0.242 58.223 58.200 -0.365 0.000 0.911 93 S CB -0.039 62.998 63.200 -0.271 0.000 0.818 93 S HN 0.564 nan 8.310 nan 0.000 0.497 94 N N 1.187 119.429 118.700 -0.763 0.000 2.297 94 N HA 0.200 4.940 4.740 0.000 0.000 0.208 94 N C 0.873 175.931 175.510 -0.753 0.000 1.176 94 N CA 0.439 52.916 53.050 -0.955 0.000 0.882 94 N CB 0.424 37.802 38.487 -1.849 0.000 1.134 94 N HN 0.456 nan 8.380 nan 0.000 0.489 95 G N 1.820 110.144 108.800 -0.793 0.000 2.544 95 G HA2 0.351 4.312 3.960 0.000 0.000 0.242 95 G HA3 0.351 4.312 3.960 0.000 0.000 0.242 95 G C 0.542 175.339 174.900 -0.173 0.000 1.247 95 G CA -0.277 44.612 45.100 -0.352 0.000 0.840 95 G HN -0.017 nan 8.290 nan 0.000 0.578 96 V N -0.115 119.908 119.914 0.182 0.000 2.904 96 V HA 0.530 4.650 4.120 0.000 0.000 0.305 96 V C -2.146 173.970 176.094 0.036 0.000 1.067 96 V CA -2.207 60.144 62.300 0.084 0.000 1.044 96 V CB 1.166 33.078 31.823 0.149 0.000 1.050 96 V HN 0.529 nan 8.190 nan 0.000 0.475 97 P HA 0.197 nan 4.420 nan 0.000 0.269 97 P C -0.284 177.060 177.300 0.073 0.000 1.209 97 P CA 0.448 63.549 63.100 0.002 0.000 0.776 97 P CB 0.081 31.776 31.700 -0.009 0.000 0.876 98 D N -1.308 119.158 120.400 0.110 0.000 3.059 98 D HA -0.135 4.505 4.640 0.000 0.000 0.220 98 D C 0.005 176.402 176.300 0.162 0.000 1.169 98 D CA 1.276 55.354 54.000 0.129 0.000 0.902 98 D CB -1.623 39.219 40.800 0.070 0.000 1.116 98 D HN 0.538 nan 8.370 nan 0.000 0.417 99 S N -0.488 115.380 115.700 0.280 0.000 2.669 99 S HA 0.692 5.162 4.470 0.000 0.000 0.270 99 S C 0.365 175.165 174.600 0.334 0.000 1.225 99 S CA -0.771 57.602 58.200 0.289 0.000 0.991 99 S CB 2.212 65.677 63.200 0.441 0.000 0.987 99 S HN 0.233 nan 8.310 nan 0.000 0.552 100 I N 0.980 121.618 120.570 0.113 0.000 2.509 100 I HA 0.469 4.639 4.170 0.000 0.000 0.293 100 I C -0.673 175.357 176.117 -0.146 0.000 1.020 100 I CA -0.783 60.466 61.300 -0.084 0.000 1.088 100 I CB 1.795 39.712 38.000 -0.139 0.000 1.267 100 I HN 0.658 nan 8.210 nan 0.000 0.430 101 I N 6.909 127.213 120.570 -0.444 0.000 2.377 101 I HA 0.430 4.600 4.170 0.000 0.000 0.293 101 I C -1.140 174.754 176.117 -0.371 0.000 0.987 101 I CA -0.544 60.559 61.300 -0.329 0.000 1.185 101 I CB 1.041 38.796 38.000 -0.408 0.000 1.341 101 I HN 0.443 nan 8.210 nan 0.000 0.455 102 L N 7.832 128.819 121.223 -0.394 0.000 2.287 102 L HA 0.451 4.791 4.340 0.000 0.000 0.287 102 L C -0.414 176.273 176.870 -0.306 0.000 1.022 102 L CA -0.623 53.889 54.840 -0.547 0.000 0.814 102 L CB 1.353 42.677 42.059 -1.225 0.000 1.217 102 L HN 0.590 nan 8.230 nan 0.000 0.420 103 E N 3.094 123.241 120.200 -0.088 0.000 2.166 103 E HA 0.384 4.734 4.350 0.000 0.000 0.275 103 E C -1.091 175.657 176.600 0.247 0.000 0.941 103 E CA -1.059 55.380 56.400 0.065 0.000 0.784 103 E CB 1.634 31.340 29.700 0.011 0.000 1.115 103 E HN 0.363 nan 8.360 nan 0.000 0.399 104 K N 3.370 123.914 120.400 0.240 0.000 2.489 104 K HA 0.105 4.425 4.320 0.000 0.000 0.278 104 K C -1.876 174.744 176.600 0.032 0.000 1.000 104 K CA -0.976 55.383 56.287 0.121 0.000 1.012 104 K CB -0.043 32.452 32.500 -0.007 0.000 0.903 104 K HN 0.494 nan 8.250 nan 0.000 0.485 105 P HA 0.246 nan 4.420 nan 0.000 0.286 105 P C -1.111 176.234 177.300 0.075 0.000 1.261 105 P CA -0.452 62.622 63.100 -0.044 0.000 0.821 105 P CB 0.513 32.179 31.700 -0.057 0.000 1.013 106 F N -1.668 118.288 119.950 0.009 0.000 2.643 106 F HA 0.731 5.258 4.527 0.000 0.000 0.314 106 F C -0.122 175.697 175.800 0.032 0.000 1.096 106 F CA -1.040 56.963 58.000 0.005 0.000 0.953 106 F CB 0.948 39.935 39.000 -0.021 0.000 1.345 106 F HN 0.367 nan 8.300 nan 0.000 0.468 107 T N -2.032 112.653 114.554 0.218 0.000 2.912 107 T HA 0.353 4.703 4.350 0.000 0.000 0.280 107 T C 1.042 175.866 174.700 0.206 0.000 0.989 107 T CA 0.007 62.178 62.100 0.118 0.000 0.995 107 T CB 1.261 70.181 68.868 0.086 0.000 1.077 107 T HN 1.007 nan 8.240 nan 0.000 0.531 108 S N 1.006 116.787 115.700 0.135 0.000 2.370 108 S HA -0.149 4.321 4.470 0.000 0.000 0.226 108 S C 2.410 177.092 174.600 0.137 0.000 1.033 108 S CA 0.932 59.224 58.200 0.154 0.000 1.011 108 S CB -1.359 61.903 63.200 0.104 0.000 0.852 108 S HN 1.078 nan 8.310 nan 0.000 0.457 109 A N 1.589 124.471 122.820 0.104 0.000 1.908 109 A HA -0.158 4.162 4.320 0.000 0.000 0.218 109 A C 2.368 179.998 177.584 0.077 0.000 1.181 109 A CA 1.700 53.785 52.037 0.081 0.000 0.627 109 A CB -0.940 18.096 19.000 0.060 0.000 0.818 109 A HN 0.650 nan 8.150 nan 0.000 0.445 110 Q N -1.273 118.585 119.800 0.097 0.000 2.084 110 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 110 Q C 2.095 178.100 176.000 0.008 0.000 0.978 110 Q CA 1.484 57.322 55.803 0.058 0.000 0.844 110 Q CB -0.297 28.501 28.738 0.100 0.000 0.898 110 Q HN 0.616 nan 8.270 nan 0.000 0.426 111 L N 0.404 121.671 121.223 0.073 0.000 2.027 111 L HA -0.172 4.168 4.340 0.000 0.000 0.206 111 L C 1.900 178.751 176.870 -0.033 0.000 1.074 111 L CA 1.582 56.410 54.840 -0.019 0.000 0.745 111 L CB -0.439 41.686 42.059 0.110 0.000 0.898 111 L HN 0.177 nan 8.230 nan 0.000 0.433 112 I N -0.410 120.187 120.570 0.045 0.000 2.252 112 I HA -0.224 3.946 4.170 0.000 0.000 0.245 112 I C 2.394 178.552 176.117 0.069 0.000 1.102 112 I CA 1.553 62.904 61.300 0.086 0.000 1.385 112 I CB -1.876 36.210 38.000 0.144 0.000 1.064 112 I HN 0.285 nan 8.210 nan 0.000 0.414 113 T N 1.436 116.015 114.554 0.041 0.000 2.684 113 T HA -0.147 4.203 4.350 0.000 0.000 0.267 113 T C 2.065 176.761 174.700 -0.008 0.000 1.036 113 T CA 1.665 63.779 62.100 0.024 0.000 1.148 113 T CB -0.346 68.530 68.868 0.014 0.000 0.863 113 T HN 0.443 nan 8.240 nan 0.000 0.436 114 A N 0.927 123.716 122.820 -0.051 0.000 1.883 114 A HA -0.071 4.249 4.320 0.000 0.000 0.217 114 A C 2.612 180.144 177.584 -0.087 0.000 1.186 114 A CA 1.562 53.545 52.037 -0.090 0.000 0.624 114 A CB -1.088 17.815 19.000 -0.161 0.000 0.822 114 A HN 0.349 nan 8.150 nan 0.000 0.444 115 V N -0.054 119.795 119.914 -0.110 0.000 2.295 115 V HA -0.219 3.902 4.120 0.000 0.000 0.246 115 V C 2.826 178.901 176.094 -0.032 0.000 1.049 115 V CA 2.392 64.602 62.300 -0.150 0.000 1.024 115 V CB -0.817 30.802 31.823 -0.339 0.000 0.648 115 V HN 0.577 nan 8.190 nan 0.000 0.447 116 S N -0.763 114.978 115.700 0.069 0.000 2.368 116 S HA -0.288 4.182 4.470 0.000 0.000 0.225 116 S C 1.974 176.615 174.600 0.069 0.000 1.030 116 S CA 1.784 60.070 58.200 0.143 0.000 0.999 116 S CB -0.366 62.930 63.200 0.160 0.000 0.844 116 S HN 0.683 nan 8.310 nan 0.000 0.459 117 Q N 0.782 120.602 119.800 0.033 0.000 2.096 117 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 117 Q C 2.042 178.050 176.000 0.013 0.000 0.982 117 Q CA 1.210 57.023 55.803 0.018 0.000 0.850 117 Q CB -0.211 28.529 28.738 0.004 0.000 0.901 117 Q HN 0.494 nan 8.270 nan 0.000 0.422 118 L N 0.169 121.391 121.223 -0.001 0.000 2.109 118 L HA -0.160 4.180 4.340 0.000 0.000 0.207 118 L C 2.391 179.264 176.870 0.006 0.000 1.086 118 L CA 0.544 55.381 54.840 -0.005 0.000 0.760 118 L CB -0.279 41.761 42.059 -0.031 0.000 0.910 118 L HN 0.286 nan 8.230 nan 0.000 0.437 119 L N -0.206 121.029 121.223 0.020 0.000 2.056 119 L HA -0.192 4.148 4.340 0.000 0.000 0.207 119 L C 2.278 179.171 176.870 0.039 0.000 1.078 119 L CA 1.026 55.891 54.840 0.040 0.000 0.749 119 L CB -0.553 41.560 42.059 0.089 0.000 0.901 119 L HN 0.323 nan 8.230 nan 0.000 0.433 120 N N 0.273 118.996 118.700 0.039 0.000 2.223 120 N HA -0.127 4.613 4.740 0.000 0.000 0.185 120 N C 1.699 177.223 175.510 0.022 0.000 1.016 120 N CA 1.361 54.430 53.050 0.030 0.000 0.863 120 N CB -0.299 38.205 38.487 0.029 0.000 0.983 120 N HN 0.298 nan 8.380 nan 0.000 0.429 121 A N 0.765 123.596 122.820 0.020 0.000 2.206 121 A HA 0.027 4.347 4.320 0.000 0.000 0.211 121 A C 2.044 179.637 177.584 0.016 0.000 1.158 121 A CA 0.262 52.309 52.037 0.017 0.000 0.761 121 A CB -0.228 18.782 19.000 0.017 0.000 0.801 121 A HN 0.150 nan 8.150 nan 0.000 0.473 122 R N -0.155 120.354 120.500 0.016 0.000 2.117 122 R HA -0.092 4.248 4.340 0.000 0.000 0.243 122 R C 0.069 176.377 176.300 0.013 0.000 1.143 122 R CA 1.170 57.279 56.100 0.014 0.000 0.968 122 R CB -0.364 29.945 30.300 0.016 0.000 0.863 122 R HN 0.719 nan 8.270 nan 0.000 0.444 123 E N 0.000 120.208 120.200 0.013 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.407 56.400 0.011 0.000 0.976 123 E CB 0.000 29.706 29.700 0.010 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440