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 2ivq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 5.148 125.722 120.570 0.008 0.000 2.826 2 I HA 0.081 4.251 4.170 0.001 0.000 0.295 2 I C -0.638 175.483 176.117 0.008 0.000 1.213 2 I CA 0.797 62.103 61.300 0.010 0.000 1.436 2 I CB 0.216 38.222 38.000 0.010 0.000 1.348 2 I HN 0.596 nan 8.210 nan 0.000 0.570 3 Q N 6.342 126.148 119.800 0.009 0.000 2.365 3 Q HA 0.503 4.844 4.340 0.001 0.000 0.269 3 Q C -0.895 175.109 176.000 0.006 0.000 1.061 3 Q CA -0.680 55.127 55.803 0.007 0.000 0.816 3 Q CB 2.157 30.899 28.738 0.007 0.000 1.325 3 Q HN 0.770 nan 8.270 nan 0.000 0.446 4 S N 1.014 116.716 115.700 0.003 0.000 2.632 4 S HA 0.668 5.139 4.470 0.001 0.000 0.289 4 S C -0.513 174.086 174.600 -0.001 0.000 1.115 4 S CA -0.864 57.337 58.200 0.002 0.000 0.889 4 S CB 2.361 65.562 63.200 0.001 0.000 1.116 4 S HN 0.357 nan 8.310 nan 0.000 0.486 5 Q N 0.488 120.286 119.800 -0.003 0.000 2.204 5 Q HA 0.541 4.881 4.340 0.001 0.000 0.254 5 Q C 0.467 176.463 176.000 -0.006 0.000 0.981 5 Q CA -0.548 55.252 55.803 -0.005 0.000 0.897 5 Q CB 1.756 30.490 28.738 -0.007 0.000 1.273 5 Q HN 0.926 nan 8.270 nan 0.000 0.464 6 I N -2.708 117.858 120.570 -0.006 0.000 4.439 6 I HA 0.366 4.537 4.170 0.001 0.000 0.331 6 I C 0.026 176.138 176.117 -0.008 0.000 1.345 6 I CA -0.224 61.072 61.300 -0.007 0.000 1.193 6 I CB 0.733 38.730 38.000 -0.006 0.000 1.221 6 I HN 0.219 nan 8.210 nan 0.000 0.429 7 N N 2.208 120.904 118.700 -0.008 0.000 2.531 7 N HA 0.286 5.027 4.740 0.001 0.000 0.268 7 N C 0.905 176.410 175.510 -0.009 0.000 1.023 7 N CA -0.764 52.281 53.050 -0.008 0.000 0.896 7 N CB 1.380 39.863 38.487 -0.006 0.000 1.233 7 N HN 0.305 nan 8.380 nan 0.000 0.512 8 R N 2.586 123.079 120.500 -0.011 0.000 2.200 8 R HA -0.038 4.302 4.340 0.001 0.000 0.234 8 R C 0.259 176.552 176.300 -0.011 0.000 1.127 8 R CA 0.946 57.038 56.100 -0.014 0.000 0.989 8 R CB -0.289 30.001 30.300 -0.017 0.000 0.869 8 R HN 0.356 nan 8.270 nan 0.000 0.459 9 N N 1.180 119.875 118.700 -0.008 0.000 2.381 9 N HA -0.076 4.665 4.740 0.001 0.000 0.182 9 N C 1.638 177.146 175.510 -0.005 0.000 1.025 9 N CA 0.943 53.989 53.050 -0.006 0.000 0.888 9 N CB -0.048 38.436 38.487 -0.005 0.000 0.965 9 N HN 0.279 nan 8.380 nan 0.000 0.438 10 I N 1.138 121.705 120.570 -0.005 0.000 2.133 10 I HA -0.153 4.018 4.170 0.001 0.000 0.238 10 I C 2.191 178.307 176.117 -0.003 0.000 1.074 10 I CA 1.059 62.357 61.300 -0.003 0.000 1.342 10 I CB -0.751 37.247 38.000 -0.003 0.000 1.053 10 I HN 0.078 nan 8.210 nan 0.000 0.404 11 R N 0.720 121.217 120.500 -0.006 0.000 2.115 11 R HA -0.010 4.331 4.340 0.001 0.000 0.230 11 R C 2.278 178.575 176.300 -0.006 0.000 1.111 11 R CA 0.783 56.879 56.100 -0.007 0.000 0.976 11 R CB -0.523 29.769 30.300 -0.013 0.000 0.870 11 R HN 0.422 nan 8.270 nan 0.000 0.445 12 L N 0.507 121.726 121.223 -0.007 0.000 2.141 12 L HA -0.153 4.188 4.340 0.001 0.000 0.209 12 L C 1.736 178.607 176.870 0.002 0.000 1.094 12 L CA 1.073 55.910 54.840 -0.004 0.000 0.763 12 L CB -0.427 41.628 42.059 -0.007 0.000 0.908 12 L HN 0.047 nan 8.230 nan 0.000 0.437 13 D N 0.139 120.540 120.400 0.001 0.000 2.117 13 D HA -0.161 4.480 4.640 0.001 0.000 0.198 13 D C 2.065 178.369 176.300 0.007 0.000 0.982 13 D CA 0.964 54.966 54.000 0.004 0.000 0.828 13 D CB -0.013 40.788 40.800 0.002 0.000 0.967 13 D HN 0.117 nan 8.370 nan 0.000 0.464 14 L N 1.234 122.461 121.223 0.006 0.000 1.994 14 L HA -0.094 4.247 4.340 0.001 0.000 0.208 14 L C 2.192 179.071 176.870 0.015 0.000 1.071 14 L CA 1.981 56.826 54.840 0.009 0.000 0.745 14 L CB -1.037 41.026 42.059 0.007 0.000 0.892 14 L HN -0.019 nan 8.230 nan 0.000 0.431 15 A N -0.457 122.372 122.820 0.015 0.000 1.915 15 A HA -0.314 4.006 4.320 0.001 0.000 0.220 15 A C 1.999 179.603 177.584 0.034 0.000 1.198 15 A CA 2.315 54.368 52.037 0.027 0.000 0.647 15 A CB -1.113 17.898 19.000 0.018 0.000 0.825 15 A HN 0.625 nan 8.150 nan 0.000 0.456 16 D N -0.233 120.182 120.400 0.024 0.000 2.178 16 D HA -0.017 4.623 4.640 0.001 0.000 0.201 16 D C 2.169 178.481 176.300 0.020 0.000 0.980 16 D CA 1.411 55.425 54.000 0.024 0.000 0.842 16 D CB -0.431 40.379 40.800 0.017 0.000 0.948 16 D HN 0.495 nan 8.370 nan 0.000 0.472 17 A N 0.789 123.618 122.820 0.016 0.000 1.897 17 A HA -0.079 4.242 4.320 0.001 0.000 0.215 17 A C 2.358 179.949 177.584 0.011 0.000 1.181 17 A CA 0.567 52.610 52.037 0.011 0.000 0.620 17 A CB -0.623 18.382 19.000 0.008 0.000 0.821 17 A HN 0.139 nan 8.150 nan 0.000 0.443 18 I N -0.103 120.478 120.570 0.019 0.000 2.163 18 I HA -0.299 3.871 4.170 0.001 0.000 0.243 18 I C 2.302 178.426 176.117 0.013 0.000 1.085 18 I CA 1.351 62.664 61.300 0.021 0.000 1.347 18 I CB -0.313 37.713 38.000 0.043 0.000 1.044 18 I HN 0.296 nan 8.210 nan 0.000 0.408 19 L N -0.425 120.817 121.223 0.031 0.000 2.141 19 L HA -0.195 4.146 4.340 0.001 0.000 0.209 19 L C 2.478 179.346 176.870 -0.004 0.000 1.094 19 L CA 0.637 55.492 54.840 0.024 0.000 0.763 19 L CB -0.491 41.607 42.059 0.065 0.000 0.908 19 L HN 0.293 nan 8.230 nan 0.000 0.437 20 L N -0.797 120.427 121.223 0.001 0.000 2.027 20 L HA -0.153 4.188 4.340 0.001 0.000 0.206 20 L C 2.713 179.573 176.870 -0.016 0.000 1.074 20 L CA 1.837 56.673 54.840 -0.005 0.000 0.745 20 L CB -0.595 41.464 42.059 0.000 0.000 0.898 20 L HN 0.147 nan 8.230 nan 0.000 0.433 21 S N -0.520 115.170 115.700 -0.017 0.000 2.353 21 S HA -0.310 4.161 4.470 0.001 0.000 0.222 21 S C 2.230 176.804 174.600 -0.043 0.000 1.035 21 S CA 1.900 60.085 58.200 -0.024 0.000 1.025 21 S CB -0.418 62.772 63.200 -0.017 0.000 0.902 21 S HN 0.523 nan 8.310 nan 0.000 0.440 22 K N 0.381 120.742 120.400 -0.065 0.000 2.089 22 K HA -0.157 4.164 4.320 0.001 0.000 0.210 22 K C 2.078 178.615 176.600 -0.105 0.000 1.048 22 K CA 1.473 57.690 56.287 -0.118 0.000 0.926 22 K CB -0.492 31.887 32.500 -0.203 0.000 0.714 22 K HN 0.442 nan 8.250 nan 0.000 0.448 23 A N 0.982 123.759 122.820 -0.072 0.000 1.874 23 A HA -0.104 4.216 4.320 0.001 0.000 0.214 23 A C 1.876 179.436 177.584 -0.040 0.000 1.189 23 A CA 1.391 53.396 52.037 -0.054 0.000 0.615 23 A CB -0.329 18.652 19.000 -0.031 0.000 0.830 23 A HN 0.269 nan 8.150 nan 0.000 0.443 24 K N -0.059 120.322 120.400 -0.031 0.000 2.089 24 K HA -0.181 4.139 4.320 0.001 0.000 0.210 24 K C 1.702 178.286 176.600 -0.027 0.000 1.048 24 K CA 1.946 58.218 56.287 -0.024 0.000 0.926 24 K CB -0.158 32.330 32.500 -0.019 0.000 0.714 24 K HN 0.398 nan 8.250 nan 0.000 0.448 25 K N 0.140 120.519 120.400 -0.036 0.000 2.426 25 K HA -0.045 4.275 4.320 0.001 0.000 0.193 25 K C -0.105 176.469 176.600 -0.043 0.000 1.028 25 K CA 0.265 56.530 56.287 -0.036 0.000 1.047 25 K CB 0.350 32.827 32.500 -0.039 0.000 0.821 25 K HN 0.041 nan 8.250 nan 0.000 0.513 26 D N 0.943 121.312 120.400 -0.052 0.000 2.746 26 D HA -0.155 4.486 4.640 0.001 0.000 0.236 26 D C -0.886 175.373 176.300 -0.069 0.000 1.129 26 D CA 0.413 54.381 54.000 -0.054 0.000 0.691 26 D CB -0.703 40.077 40.800 -0.034 0.000 1.077 26 D HN -0.044 nan 8.370 nan 0.000 0.432 27 L N 0.252 121.415 121.223 -0.101 0.000 2.439 27 L HA 0.502 4.843 4.340 0.001 0.000 0.259 27 L C 1.449 178.207 176.870 -0.186 0.000 1.129 27 L CA -0.227 54.539 54.840 -0.124 0.000 0.803 27 L CB 1.108 43.087 42.059 -0.133 0.000 1.161 27 L HN 0.303 nan 8.230 nan 0.000 0.462 28 S N -0.409 115.196 115.700 -0.158 0.000 2.681 28 S HA 0.471 4.942 4.470 0.001 0.000 0.299 28 S C 0.878 175.360 174.600 -0.196 0.000 1.113 28 S CA -0.522 57.578 58.200 -0.166 0.000 1.013 28 S CB 0.902 64.082 63.200 -0.033 0.000 1.076 28 S HN 0.343 nan 8.310 nan 0.000 0.534 29 F N 0.791 120.748 119.950 0.012 0.000 2.234 29 F HA 0.098 4.626 4.527 0.002 0.000 0.299 29 F C 2.761 178.570 175.800 0.016 0.000 1.087 29 F CA 1.046 59.054 58.000 0.013 0.000 1.340 29 F CB -0.571 38.436 39.000 0.012 0.000 1.031 29 F HN 0.780 nan 8.300 nan 0.000 0.500 30 A N 0.737 123.662 122.820 0.175 0.000 1.933 30 A HA -0.227 4.094 4.320 0.001 0.000 0.218 30 A C 2.150 179.776 177.584 0.070 0.000 1.175 30 A CA 1.860 53.962 52.037 0.108 0.000 0.628 30 A CB -0.817 18.229 19.000 0.078 0.000 0.814 30 A HN 0.561 nan 8.150 nan 0.000 0.444 31 E N -0.174 120.051 120.200 0.042 0.000 2.158 31 E HA -0.088 4.263 4.350 0.001 0.000 0.191 31 E C 1.787 178.400 176.600 0.022 0.000 0.982 31 E CA 1.031 57.443 56.400 0.020 0.000 0.823 31 E CB -0.450 29.249 29.700 -0.002 0.000 0.766 31 E HN 0.612 nan 8.360 nan 0.000 0.468 32 I N 1.889 122.474 120.570 0.025 0.000 2.226 32 I HA -0.208 3.963 4.170 0.001 0.000 0.245 32 I C 2.624 178.782 176.117 0.068 0.000 1.100 32 I CA 1.265 62.589 61.300 0.039 0.000 1.374 32 I CB -0.233 37.793 38.000 0.043 0.000 1.057 32 I HN 0.212 nan 8.210 nan 0.000 0.413 33 A N -0.477 122.398 122.820 0.092 0.000 2.067 33 A HA -0.125 4.196 4.320 0.001 0.000 0.217 33 A C 0.934 178.555 177.584 0.061 0.000 1.156 33 A CA 0.423 52.514 52.037 0.090 0.000 0.683 33 A CB -0.549 18.515 19.000 0.107 0.000 0.808 33 A HN 0.375 nan 8.150 nan 0.000 0.455 34 D N -1.402 119.027 120.400 0.049 0.000 2.390 34 D HA 0.401 5.042 4.640 0.001 0.000 0.249 34 D C 1.182 177.498 176.300 0.026 0.000 1.144 34 D CA 1.494 55.514 54.000 0.033 0.000 0.880 34 D CB 0.343 41.160 40.800 0.027 0.000 1.182 34 D HN 0.454 nan 8.370 nan 0.000 0.451 35 G N 2.486 111.299 108.800 0.021 0.000 2.194 35 G HA2 -0.292 3.669 3.960 0.001 0.000 0.236 35 G HA3 -0.292 3.669 3.960 0.001 0.000 0.236 35 G C 1.233 176.143 174.900 0.017 0.000 0.987 35 G CA 0.428 45.537 45.100 0.016 0.000 0.635 35 G HN 0.572 nan 8.290 nan 0.000 0.520 36 T N -0.150 114.418 114.554 0.024 0.000 3.044 36 T HA 0.396 4.747 4.350 0.001 0.000 0.255 36 T C 2.175 176.882 174.700 0.012 0.000 1.073 36 T CA 2.269 64.385 62.100 0.027 0.000 1.125 36 T CB -0.370 68.527 68.868 0.049 0.000 0.908 36 T HN 2.016 nan 8.240 nan 0.000 0.480 37 G N 1.052 109.855 108.800 0.006 0.000 2.179 37 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 37 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 37 G C -0.005 174.879 174.900 -0.027 0.000 0.977 37 G CA 0.156 45.248 45.100 -0.012 0.000 0.641 37 G HN 0.520 nan 8.290 nan 0.000 0.533 38 L N 0.538 121.758 121.223 -0.006 0.000 2.346 38 L HA 0.767 5.108 4.340 0.001 0.000 0.276 38 L C 0.977 177.871 176.870 0.040 0.000 1.006 38 L CA -0.759 54.071 54.840 -0.016 0.000 0.817 38 L CB 1.922 43.997 42.059 0.027 0.000 1.272 38 L HN 0.289 nan 8.230 nan 0.000 0.421 39 A N 1.940 124.779 122.820 0.031 0.000 2.567 39 A HA -0.035 4.286 4.320 0.001 0.000 0.240 39 A C 1.305 178.955 177.584 0.109 0.000 1.053 39 A CA 0.184 52.255 52.037 0.058 0.000 0.755 39 A CB 0.058 19.084 19.000 0.044 0.000 0.978 39 A HN 0.990 nan 8.150 nan 0.000 0.507 40 E N 2.232 122.478 120.200 0.077 0.000 2.169 40 E HA -0.306 4.045 4.350 0.001 0.000 0.202 40 E C 2.024 178.654 176.600 0.050 0.000 1.016 40 E CA 1.801 58.248 56.400 0.078 0.000 0.817 40 E CB -0.125 29.612 29.700 0.061 0.000 0.736 40 E HN 0.864 nan 8.360 nan 0.000 0.462 41 A N 0.221 123.063 122.820 0.037 0.000 1.898 41 A HA -0.167 4.154 4.320 0.001 0.000 0.216 41 A C 1.950 179.541 177.584 0.011 0.000 1.181 41 A CA 1.214 53.247 52.037 -0.006 0.000 0.620 41 A CB -0.789 18.210 19.000 -0.002 0.000 0.819 41 A HN 0.469 nan 8.150 nan 0.000 0.442 42 F N 0.475 120.410 119.950 -0.025 0.000 2.102 42 F HA -0.149 4.380 4.527 0.003 0.000 0.298 42 F C 2.279 178.075 175.800 -0.006 0.000 1.105 42 F CA 2.048 60.042 58.000 -0.010 0.000 1.239 42 F CB -0.119 38.879 39.000 -0.003 0.000 0.991 42 F HN 0.036 nan 8.300 nan 0.000 0.474 43 V N -0.538 119.472 119.914 0.161 0.000 2.379 43 V HA -0.256 3.865 4.120 0.001 0.000 0.245 43 V C 2.252 178.355 176.094 0.015 0.000 1.044 43 V CA 2.242 64.614 62.300 0.121 0.000 1.036 43 V CB -1.000 30.920 31.823 0.161 0.000 0.664 43 V HN 0.397 nan 8.190 nan 0.000 0.453 44 T N 0.756 115.296 114.554 -0.024 0.000 2.684 44 T HA -0.198 4.153 4.350 0.001 0.000 0.267 44 T C 2.101 176.691 174.700 -0.184 0.000 1.036 44 T CA 1.707 63.720 62.100 -0.145 0.000 1.148 44 T CB -0.498 68.146 68.868 -0.374 0.000 0.863 44 T HN 0.557 nan 8.240 nan 0.000 0.436 45 A N 1.546 124.239 122.820 -0.212 0.000 1.908 45 A HA 0.083 4.404 4.320 0.001 0.000 0.218 45 A C 2.662 180.111 177.584 -0.224 0.000 1.181 45 A CA 1.981 53.881 52.037 -0.229 0.000 0.627 45 A CB -1.156 17.684 19.000 -0.266 0.000 0.818 45 A HN 0.529 nan 8.150 nan 0.000 0.445 46 A N -0.236 122.421 122.820 -0.272 0.000 1.902 46 A HA -0.026 4.295 4.320 0.001 0.000 0.217 46 A C 2.135 179.671 177.584 -0.079 0.000 1.181 46 A CA 1.431 53.353 52.037 -0.192 0.000 0.623 46 A CB -0.618 18.273 19.000 -0.181 0.000 0.818 46 A HN 0.480 nan 8.150 nan 0.000 0.443 47 L N -0.790 120.414 121.223 -0.033 0.000 2.127 47 L HA -0.135 4.206 4.340 0.001 0.000 0.211 47 L C 1.716 178.594 176.870 0.014 0.000 1.089 47 L CA 0.922 55.779 54.840 0.028 0.000 0.757 47 L CB -0.461 41.672 42.059 0.122 0.000 0.899 47 L HN 0.357 nan 8.230 nan 0.000 0.434 48 L N -0.433 120.772 121.223 -0.029 0.000 2.629 48 L HA 0.221 4.562 4.340 0.001 0.000 0.230 48 L C 1.223 178.064 176.870 -0.049 0.000 1.151 48 L CA 0.328 55.147 54.840 -0.036 0.000 0.924 48 L CB -0.186 41.830 42.059 -0.073 0.000 1.137 48 L HN 0.434 nan 8.230 nan 0.000 0.457 49 G N 0.031 108.799 108.800 -0.054 0.000 2.136 49 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 49 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 49 G C 0.690 175.548 174.900 -0.071 0.000 0.989 49 G CA 0.018 45.087 45.100 -0.052 0.000 0.682 49 G HN 0.368 nan 8.290 nan 0.000 0.522 50 Q N -0.933 118.803 119.800 -0.106 0.000 2.189 50 Q HA 0.236 4.577 4.340 0.001 0.000 0.223 50 Q C 0.868 176.771 176.000 -0.162 0.000 0.828 50 Q CA 0.688 56.419 55.803 -0.120 0.000 0.967 50 Q CB 0.830 29.494 28.738 -0.123 0.000 1.139 50 Q HN 0.697 nan 8.270 nan 0.000 0.497 51 Q N -0.498 119.174 119.800 -0.214 0.000 2.553 51 Q HA 0.729 5.070 4.340 0.001 0.000 0.293 51 Q C -1.268 174.645 176.000 -0.146 0.000 1.038 51 Q CA -0.728 54.916 55.803 -0.265 0.000 0.777 51 Q CB 1.966 30.264 28.738 -0.733 0.000 1.487 51 Q HN 0.038 nan 8.270 nan 0.000 0.426 52 A N 1.300 124.098 122.820 -0.037 0.000 2.304 52 A HA 0.676 4.997 4.320 0.001 0.000 0.323 52 A C -0.431 177.232 177.584 0.132 0.000 1.195 52 A CA -0.541 51.520 52.037 0.039 0.000 0.826 52 A CB 0.429 19.464 19.000 0.059 0.000 1.184 52 A HN 0.567 nan 8.150 nan 0.000 0.496 53 L N 3.140 124.427 121.223 0.107 0.000 2.395 53 L HA 0.327 4.668 4.340 0.001 0.000 0.269 53 L C -1.982 174.953 176.870 0.110 0.000 1.133 53 L CA -1.763 53.168 54.840 0.152 0.000 0.812 53 L CB 1.006 43.129 42.059 0.106 0.000 1.125 53 L HN 0.474 nan 8.230 nan 0.000 0.452 54 P HA 0.097 nan 4.420 nan 0.000 0.274 54 P C 0.065 177.392 177.300 0.045 0.000 1.246 54 P CA -0.335 62.798 63.100 0.056 0.000 0.795 54 P CB 0.768 32.489 31.700 0.034 0.000 1.006 55 A N 1.065 123.904 122.820 0.032 0.000 1.940 55 A HA -0.217 4.104 4.320 0.001 0.000 0.219 55 A C 1.753 179.352 177.584 0.024 0.000 1.176 55 A CA 1.941 53.993 52.037 0.026 0.000 0.631 55 A CB -1.286 17.726 19.000 0.019 0.000 0.814 55 A HN 0.493 nan 8.150 nan 0.000 0.446 56 D N -0.186 120.227 120.400 0.022 0.000 2.117 56 D HA -0.004 4.637 4.640 0.001 0.000 0.198 56 D C 2.308 178.624 176.300 0.026 0.000 0.982 56 D CA 1.424 55.435 54.000 0.019 0.000 0.828 56 D CB -0.387 40.421 40.800 0.013 0.000 0.967 56 D HN 0.405 nan 8.370 nan 0.000 0.464 57 A N 1.279 124.120 122.820 0.035 0.000 1.877 57 A HA -0.076 4.245 4.320 0.001 0.000 0.216 57 A C 2.345 179.958 177.584 0.049 0.000 1.186 57 A CA 2.326 54.392 52.037 0.048 0.000 0.620 57 A CB -0.798 18.244 19.000 0.071 0.000 0.822 57 A HN 0.229 nan 8.150 nan 0.000 0.443 58 A N -0.231 122.617 122.820 0.048 0.000 1.892 58 A HA -0.231 4.090 4.320 0.001 0.000 0.218 58 A C 2.260 179.862 177.584 0.030 0.000 1.188 58 A CA 1.793 53.854 52.037 0.040 0.000 0.631 58 A CB -0.562 18.460 19.000 0.036 0.000 0.822 58 A HN 0.548 nan 8.150 nan 0.000 0.447 59 R N -1.476 119.039 120.500 0.025 0.000 2.091 59 R HA -0.134 4.207 4.340 0.001 0.000 0.238 59 R C 2.108 178.419 176.300 0.019 0.000 1.136 59 R CA 1.498 57.609 56.100 0.019 0.000 0.959 59 R CB -0.495 29.814 30.300 0.016 0.000 0.856 59 R HN 0.475 nan 8.270 nan 0.000 0.437 60 L N 0.551 121.787 121.223 0.022 0.000 2.027 60 L HA -0.128 4.213 4.340 0.001 0.000 0.206 60 L C 2.337 179.220 176.870 0.023 0.000 1.074 60 L CA 1.464 56.317 54.840 0.021 0.000 0.745 60 L CB -0.401 41.672 42.059 0.024 0.000 0.898 60 L HN 0.086 nan 8.230 nan 0.000 0.433 61 V N -2.729 117.203 119.914 0.031 0.000 2.667 61 V HA 0.018 4.139 4.120 0.001 0.000 0.252 61 V C 2.204 178.311 176.094 0.022 0.000 1.065 61 V CA 1.546 63.864 62.300 0.031 0.000 1.083 61 V CB -1.577 30.274 31.823 0.048 0.000 0.692 61 V HN 0.384 nan 8.190 nan 0.000 0.468 62 G N -0.174 108.638 108.800 0.020 0.000 2.422 62 G HA2 -0.044 3.917 3.960 0.001 0.000 0.218 62 G HA3 -0.044 3.917 3.960 0.001 0.000 0.218 62 G C 1.701 176.606 174.900 0.009 0.000 1.140 62 G CA 0.994 46.103 45.100 0.014 0.000 0.775 62 G HN 0.856 nan 8.290 nan 0.000 0.545 63 A N 1.385 124.210 122.820 0.009 0.000 1.877 63 A HA -0.005 4.316 4.320 0.001 0.000 0.216 63 A C 2.290 179.876 177.584 0.002 0.000 1.186 63 A CA 1.813 53.853 52.037 0.005 0.000 0.620 63 A CB -0.319 18.684 19.000 0.006 0.000 0.822 63 A HN 0.363 nan 8.150 nan 0.000 0.443 64 K N -0.606 119.795 120.400 0.002 0.000 2.211 64 K HA 0.024 4.344 4.320 0.001 0.000 0.203 64 K C 0.980 177.573 176.600 -0.011 0.000 1.050 64 K CA 1.033 57.317 56.287 -0.004 0.000 0.945 64 K CB -0.216 32.281 32.500 -0.004 0.000 0.732 64 K HN 0.448 nan 8.250 nan 0.000 0.451 65 L N 0.873 122.092 121.223 -0.008 0.000 2.808 65 L HA 0.094 4.434 4.340 0.001 0.000 0.246 65 L C -0.809 176.056 176.870 -0.008 0.000 1.153 65 L CA -0.261 54.571 54.840 -0.012 0.000 0.956 65 L CB 0.105 42.159 42.059 -0.009 0.000 1.270 65 L HN 0.050 nan 8.230 nan 0.000 0.528 66 D N 1.652 122.049 120.400 -0.004 0.000 2.802 66 D HA -0.184 4.457 4.640 0.001 0.000 0.229 66 D C -0.320 175.980 176.300 0.000 0.000 1.203 66 D CA 1.027 55.026 54.000 -0.002 0.000 0.712 66 D CB -0.978 39.820 40.800 -0.004 0.000 0.973 66 D HN 0.214 nan 8.370 nan 0.000 0.407 67 L N 0.629 121.854 121.223 0.003 0.000 2.379 67 L HA 0.344 4.685 4.340 0.001 0.000 0.269 67 L C 1.255 178.128 176.870 0.005 0.000 1.084 67 L CA -1.133 53.710 54.840 0.005 0.000 0.802 67 L CB 0.800 42.864 42.059 0.008 0.000 1.175 67 L HN 0.035 nan 8.230 nan 0.000 0.448 68 D N 0.360 120.763 120.400 0.005 0.000 2.384 68 D HA -0.007 4.634 4.640 0.001 0.000 0.244 68 D C 0.505 176.808 176.300 0.006 0.000 1.251 68 D CA -0.329 53.674 54.000 0.004 0.000 0.961 68 D CB 0.709 41.511 40.800 0.004 0.000 1.116 68 D HN 0.360 nan 8.370 nan 0.000 0.484 69 E N -0.523 119.680 120.200 0.005 0.000 2.358 69 E HA -0.069 4.282 4.350 0.001 0.000 0.195 69 E C 1.025 177.629 176.600 0.006 0.000 1.010 69 E CA 0.476 56.880 56.400 0.006 0.000 0.856 69 E CB -0.108 29.596 29.700 0.006 0.000 0.795 69 E HN 0.470 nan 8.360 nan 0.000 0.504 70 D N 0.315 120.718 120.400 0.005 0.000 2.117 70 D HA -0.063 4.578 4.640 0.001 0.000 0.198 70 D C 1.956 178.260 176.300 0.006 0.000 0.982 70 D CA 1.022 55.026 54.000 0.005 0.000 0.828 70 D CB -0.075 40.727 40.800 0.004 0.000 0.967 70 D HN -0.044 nan 8.370 nan 0.000 0.464 71 S N 0.022 115.726 115.700 0.007 0.000 2.356 71 S HA -0.116 4.355 4.470 0.001 0.000 0.223 71 S C 2.149 176.755 174.600 0.011 0.000 1.032 71 S CA 0.596 58.800 58.200 0.008 0.000 1.005 71 S CB -0.258 62.947 63.200 0.009 0.000 0.867 71 S HN 0.237 nan 8.310 nan 0.000 0.449 72 I N 0.999 121.576 120.570 0.012 0.000 2.264 72 I HA -0.192 3.979 4.170 0.001 0.000 0.248 72 I C 2.243 178.369 176.117 0.015 0.000 1.111 72 I CA 0.797 62.105 61.300 0.015 0.000 1.382 72 I CB -0.251 37.757 38.000 0.014 0.000 1.060 72 I HN 0.216 nan 8.210 nan 0.000 0.418 73 L N 0.295 121.526 121.223 0.012 0.000 2.056 73 L HA -0.147 4.194 4.340 0.001 0.000 0.207 73 L C 2.269 179.146 176.870 0.011 0.000 1.078 73 L CA 1.735 56.582 54.840 0.012 0.000 0.749 73 L CB -0.444 41.621 42.059 0.009 0.000 0.901 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 L N -1.160 120.069 121.223 0.009 0.000 2.042 74 L HA -0.274 4.066 4.340 0.001 0.000 0.210 74 L C 2.494 179.368 176.870 0.008 0.000 1.076 74 L CA 1.385 56.229 54.840 0.007 0.000 0.749 74 L CB -0.620 41.442 42.059 0.005 0.000 0.893 74 L HN 0.277 nan 8.230 nan 0.000 0.432 75 L N -0.732 120.498 121.223 0.012 0.000 2.189 75 L HA -0.273 4.068 4.340 0.001 0.000 0.214 75 L C 2.434 179.316 176.870 0.021 0.000 1.097 75 L CA 1.267 56.116 54.840 0.015 0.000 0.764 75 L CB -0.375 41.698 42.059 0.022 0.000 0.900 75 L HN 0.404 nan 8.230 nan 0.000 0.436 76 Q N -1.157 118.656 119.800 0.023 0.000 2.398 76 Q HA 0.101 4.442 4.340 0.001 0.000 0.204 76 Q C 0.489 176.503 176.000 0.024 0.000 0.932 76 Q CA -0.001 55.820 55.803 0.029 0.000 0.916 76 Q CB 0.188 28.942 28.738 0.027 0.000 1.024 76 Q HN 0.466 nan 8.270 nan 0.000 0.504 77 M N 1.346 120.955 119.600 0.015 0.000 2.249 77 M HA 0.094 4.575 4.480 0.001 0.000 0.340 77 M C 0.047 176.352 176.300 0.009 0.000 1.166 77 M CA 0.284 55.590 55.300 0.010 0.000 1.115 77 M CB 0.536 33.139 32.600 0.005 0.000 1.606 77 M HN 0.081 nan 8.290 nan 0.000 0.448 78 I N 5.843 126.419 120.570 0.010 0.000 2.505 78 I HA 0.081 4.252 4.170 0.001 0.000 0.287 78 I C -1.756 174.359 176.117 -0.004 0.000 1.104 78 I CA -1.567 59.737 61.300 0.007 0.000 1.387 78 I CB 0.038 38.044 38.000 0.011 0.000 1.404 78 I HN 0.327 nan 8.210 nan 0.000 0.528 79 P HA 0.067 nan 4.420 nan 0.000 0.276 79 P C -0.703 176.585 177.300 -0.020 0.000 1.252 79 P CA -0.628 62.460 63.100 -0.020 0.000 0.802 79 P CB 1.208 32.887 31.700 -0.034 0.000 1.035 80 L N 2.972 124.184 121.223 -0.020 0.000 2.363 80 L HA 0.200 4.541 4.340 0.001 0.000 0.286 80 L C 0.411 177.265 176.870 -0.027 0.000 1.106 80 L CA -0.039 54.789 54.840 -0.020 0.000 0.859 80 L CB -0.924 41.125 42.059 -0.016 0.000 1.223 80 L HN 0.400 nan 8.230 nan 0.000 0.446 81 R N 3.528 124.009 120.500 -0.032 0.000 2.490 81 R HA 0.622 4.963 4.340 0.001 0.000 0.278 81 R C 0.071 176.347 176.300 -0.039 0.000 1.069 81 R CA -0.019 56.056 56.100 -0.041 0.000 1.080 81 R CB 1.129 31.400 30.300 -0.049 0.000 1.030 81 R HN 0.862 nan 8.270 nan 0.000 0.491 82 G N 0.834 109.608 108.800 -0.043 0.000 2.145 82 G HA2 -0.064 3.897 3.960 0.001 0.000 0.174 82 G HA3 -0.064 3.897 3.960 0.001 0.000 0.174 82 G C 0.142 175.021 174.900 -0.036 0.000 1.726 82 G CA -0.561 44.516 45.100 -0.038 0.000 1.080 82 G HN 0.838 nan 8.290 nan 0.000 0.606 83 C N 0.934 120.210 119.300 -0.040 0.000 2.673 83 C HA 0.557 5.018 4.460 0.001 0.000 0.264 83 C C 1.249 176.224 174.990 -0.026 0.000 1.304 83 C CA -0.473 58.523 59.018 -0.036 0.000 1.727 83 C CB -1.262 26.451 27.740 -0.046 0.000 1.932 83 C HN 0.559 nan 8.230 nan 0.000 0.563 84 I N 2.914 123.469 120.570 -0.025 0.000 2.396 84 I HA 0.158 4.329 4.170 0.001 0.000 0.289 84 I C 1.423 177.527 176.117 -0.021 0.000 1.056 84 I CA 0.262 61.550 61.300 -0.020 0.000 1.365 84 I CB 0.687 38.671 38.000 -0.027 0.000 1.407 84 I HN 0.164 nan 8.210 nan 0.000 0.509 85 D N 4.095 124.485 120.400 -0.017 0.000 2.126 85 D HA -0.266 4.375 4.640 0.001 0.000 0.190 85 D C 0.650 176.937 176.300 -0.021 0.000 1.001 85 D CA 1.813 55.803 54.000 -0.017 0.000 0.841 85 D CB 0.214 41.006 40.800 -0.013 0.000 0.949 85 D HN 0.600 nan 8.370 nan 0.000 0.446 86 D N -1.613 118.770 120.400 -0.029 0.000 2.846 86 D HA 0.217 4.858 4.640 0.001 0.000 0.279 86 D C 0.038 176.309 176.300 -0.049 0.000 1.222 86 D CA -0.333 53.648 54.000 -0.032 0.000 0.769 86 D CB 0.005 40.788 40.800 -0.028 0.000 1.299 86 D HN 0.126 nan 8.370 nan 0.000 0.537 87 R N -0.144 120.325 120.500 -0.052 0.000 1.680 87 R HA -0.199 4.142 4.340 0.001 0.000 0.092 87 R C 0.014 176.226 176.300 -0.147 0.000 0.930 87 R CA 1.237 57.295 56.100 -0.070 0.000 1.943 87 R CB -1.571 28.698 30.300 -0.053 0.000 0.490 87 R HN 0.324 nan 8.270 nan 0.000 0.707 88 I N 3.313 123.772 120.570 -0.184 0.000 2.378 88 I HA 0.348 4.518 4.170 0.001 0.000 0.291 88 I C -2.093 173.930 176.117 -0.156 0.000 0.992 88 I CA -3.224 57.870 61.300 -0.343 0.000 1.154 88 I CB 0.779 38.586 38.000 -0.321 0.000 1.315 88 I HN -0.049 nan 8.210 nan 0.000 0.448 89 P HA 0.156 nan 4.420 nan 0.000 0.268 89 P C 0.945 178.288 177.300 0.072 0.000 1.205 89 P CA -0.031 63.096 63.100 0.045 0.000 0.771 89 P CB 0.486 32.265 31.700 0.132 0.000 0.858 90 T N -2.027 112.545 114.554 0.029 0.000 3.054 90 T HA 0.004 4.355 4.350 0.001 0.000 0.259 90 T C 0.465 175.178 174.700 0.022 0.000 1.092 90 T CA 0.175 62.272 62.100 -0.004 0.000 1.121 90 T CB -0.550 68.306 68.868 -0.019 0.000 0.912 90 T HN 0.334 nan 8.240 nan 0.000 0.489 91 D N 2.575 123.017 120.400 0.070 0.000 2.348 91 D HA 0.257 4.898 4.640 0.001 0.000 0.253 91 D C -1.622 174.760 176.300 0.137 0.000 1.161 91 D CA -2.173 51.877 54.000 0.084 0.000 0.876 91 D CB 1.516 42.365 40.800 0.082 0.000 1.160 91 D HN -0.056 nan 8.370 nan 0.000 0.459 92 P HA -0.171 nan 4.420 nan 0.000 0.216 92 P C 0.980 178.369 177.300 0.148 0.000 1.150 92 P CA 1.347 64.523 63.100 0.127 0.000 0.843 92 P CB 0.188 31.928 31.700 0.067 0.000 0.787 93 T N -1.375 113.258 114.554 0.131 0.000 2.737 93 T HA -0.095 4.255 4.350 0.001 0.000 0.265 93 T C 1.802 176.653 174.700 0.251 0.000 1.038 93 T CA 1.368 63.557 62.100 0.149 0.000 1.144 93 T CB -0.700 68.259 68.868 0.152 0.000 0.866 93 T HN 0.100 nan 8.240 nan 0.000 0.434 94 M N -0.291 119.467 119.600 0.264 0.000 2.156 94 M HA 0.005 4.485 4.480 0.001 0.000 0.264 94 M C 2.215 178.701 176.300 0.311 0.000 1.067 94 M CA 1.396 56.892 55.300 0.326 0.000 1.131 94 M CB -0.487 32.226 32.600 0.189 0.000 1.368 94 M HN 0.188 nan 8.290 nan 0.000 0.416 95 Y N 1.889 122.281 120.300 0.153 0.000 2.139 95 Y HA -0.306 4.241 4.550 -0.004 0.000 0.282 95 Y C 2.216 178.204 175.900 0.147 0.000 1.179 95 Y CA 1.743 59.933 58.100 0.150 0.000 1.161 95 Y CB -0.132 38.380 38.460 0.088 0.000 0.970 95 Y HN 0.019 nan 8.280 nan 0.000 0.511 96 K N -0.200 120.169 120.400 -0.051 0.000 2.209 96 K HA -0.168 4.153 4.320 0.001 0.000 0.204 96 K C 1.919 178.310 176.600 -0.349 0.000 1.048 96 K CA 1.512 57.654 56.287 -0.243 0.000 0.940 96 K CB -0.933 31.388 32.500 -0.299 0.000 0.729 96 K HN 0.417 nan 8.250 nan 0.000 0.451 97 F N -0.511 119.406 119.950 -0.054 0.000 2.146 97 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 97 F C 2.440 178.188 175.800 -0.087 0.000 1.096 97 F CA 0.859 58.834 58.000 -0.043 0.000 1.275 97 F CB -0.744 38.255 39.000 -0.002 0.000 1.008 97 F HN -0.002 nan 8.300 nan 0.000 0.480 98 Y N 1.292 121.533 120.300 -0.099 0.000 2.165 98 Y HA -0.289 4.264 4.550 0.005 0.000 0.286 98 Y C 2.492 178.194 175.900 -0.330 0.000 1.155 98 Y CA 2.077 60.033 58.100 -0.241 0.000 1.164 98 Y CB -0.625 37.624 38.460 -0.352 0.000 0.978 98 Y HN 0.189 nan 8.280 nan 0.000 0.513 99 E N -0.309 119.553 120.200 -0.563 0.000 2.110 99 E HA -0.254 4.097 4.350 0.001 0.000 0.193 99 E C 2.145 178.606 176.600 -0.231 0.000 0.988 99 E CA 1.593 57.758 56.400 -0.393 0.000 0.804 99 E CB -0.239 29.321 29.700 -0.233 0.000 0.745 99 E HN 0.571 nan 8.360 nan 0.000 0.458 100 M N 0.297 119.814 119.600 -0.139 0.000 2.144 100 M HA -0.224 4.257 4.480 0.001 0.000 0.260 100 M C 2.233 178.530 176.300 -0.005 0.000 1.067 100 M CA 1.405 56.714 55.300 0.015 0.000 1.095 100 M CB -0.220 32.413 32.600 0.056 0.000 1.365 100 M HN 0.220 nan 8.290 nan 0.000 0.406 101 L N -0.901 120.238 121.223 -0.139 0.000 2.109 101 L HA -0.166 4.174 4.340 0.001 0.000 0.207 101 L C 2.681 179.405 176.870 -0.244 0.000 1.086 101 L CA 0.777 55.516 54.840 -0.169 0.000 0.760 101 L CB -0.795 41.127 42.059 -0.228 0.000 0.910 101 L HN 0.322 nan 8.230 nan 0.000 0.437 102 Q N -0.139 119.431 119.800 -0.384 0.000 2.170 102 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 102 Q C 2.305 178.179 176.000 -0.209 0.000 0.976 102 Q CA 1.333 56.956 55.803 -0.301 0.000 0.858 102 Q CB -0.067 28.493 28.738 -0.298 0.000 0.907 102 Q HN 0.424 nan 8.270 nan 0.000 0.433 103 V N -1.348 118.429 119.914 -0.228 0.000 2.426 103 V HA -0.135 3.986 4.120 0.001 0.000 0.242 103 V C 1.290 177.113 176.094 -0.451 0.000 1.036 103 V CA 1.238 63.318 62.300 -0.368 0.000 1.044 103 V CB -0.423 31.103 31.823 -0.496 0.000 0.688 103 V HN 0.242 nan 8.190 nan 0.000 0.462 104 Y N 0.759 121.016 120.300 -0.071 0.000 2.458 104 Y HA 0.350 4.901 4.550 0.002 0.000 0.256 104 Y C 2.253 178.123 175.900 -0.051 0.000 1.159 104 Y CA 0.321 58.390 58.100 -0.050 0.000 1.261 104 Y CB -0.017 38.419 38.460 -0.040 0.000 1.119 104 Y HN 0.232 nan 8.280 nan 0.000 0.524 105 G N 0.414 109.225 108.800 0.019 0.000 2.446 105 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 105 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 105 G C 1.779 176.681 174.900 0.003 0.000 1.168 105 G CA 1.866 46.964 45.100 -0.004 0.000 0.771 105 G HN 0.422 nan 8.290 nan 0.000 0.551 106 T N -1.928 112.624 114.554 -0.003 0.000 2.951 106 T HA -0.041 4.310 4.350 0.001 0.000 0.268 106 T C 2.293 177.006 174.700 0.022 0.000 1.073 106 T CA 1.857 63.961 62.100 0.007 0.000 1.134 106 T CB -0.453 68.414 68.868 -0.000 0.000 0.884 106 T HN 0.162 nan 8.240 nan 0.000 0.479 107 T N 2.225 116.806 114.554 0.045 0.000 2.812 107 T HA 0.203 4.553 4.350 0.001 0.000 0.264 107 T C 1.883 176.613 174.700 0.050 0.000 1.042 107 T CA 0.778 62.921 62.100 0.071 0.000 1.140 107 T CB -0.438 68.526 68.868 0.160 0.000 0.870 107 T HN 0.271 nan 8.240 nan 0.000 0.445 108 L N 0.941 122.193 121.223 0.048 0.000 2.046 108 L HA -0.117 4.224 4.340 0.001 0.000 0.208 108 L C 2.665 179.505 176.870 -0.050 0.000 1.077 108 L CA 1.420 56.266 54.840 0.009 0.000 0.747 108 L CB -0.454 41.614 42.059 0.015 0.000 0.896 108 L HN 0.231 nan 8.230 nan 0.000 0.432 109 K N 0.507 120.867 120.400 -0.067 0.000 2.001 109 K HA -0.186 4.134 4.320 0.001 0.000 0.208 109 K C 2.184 178.655 176.600 -0.215 0.000 1.048 109 K CA 1.393 57.576 56.287 -0.175 0.000 0.932 109 K CB -0.166 32.293 32.500 -0.069 0.000 0.715 109 K HN 0.216 nan 8.250 nan 0.000 0.437 110 A N 1.523 124.322 122.820 -0.035 0.000 1.917 110 A HA -0.148 4.173 4.320 0.001 0.000 0.219 110 A C 2.161 179.756 177.584 0.019 0.000 1.182 110 A CA 1.586 53.643 52.037 0.034 0.000 0.633 110 A CB -0.651 18.378 19.000 0.048 0.000 0.819 110 A HN 0.376 nan 8.150 nan 0.000 0.448 111 L N -0.739 120.485 121.223 0.002 0.000 2.179 111 L HA -0.087 4.253 4.340 0.001 0.000 0.208 111 L C 2.443 179.341 176.870 0.045 0.000 1.096 111 L CA 0.531 55.383 54.840 0.020 0.000 0.779 111 L CB -0.466 41.609 42.059 0.026 0.000 0.922 111 L HN 0.232 nan 8.230 nan 0.000 0.443 112 V N -0.528 119.384 119.914 -0.005 0.000 2.287 112 V HA -0.306 3.815 4.120 0.001 0.000 0.248 112 V C 2.521 178.658 176.094 0.072 0.000 1.053 112 V CA 1.720 64.047 62.300 0.045 0.000 1.027 112 V CB -0.791 30.937 31.823 -0.158 0.000 0.646 112 V HN 0.463 nan 8.190 nan 0.000 0.447 113 H N -0.357 118.770 119.070 0.095 0.000 2.423 113 H HA -0.089 4.468 4.556 0.001 0.000 0.297 113 H C 2.294 177.645 175.328 0.039 0.000 1.075 113 H CA 1.638 57.731 56.048 0.075 0.000 1.342 113 H CB -0.007 29.794 29.762 0.065 0.000 1.395 113 H HN 0.608 nan 8.280 nan 0.000 0.530 114 E N 1.325 121.595 120.200 0.118 0.000 2.016 114 E HA -0.113 4.238 4.350 0.001 0.000 0.190 114 E C 1.894 178.469 176.600 -0.042 0.000 0.985 114 E CA 0.850 57.273 56.400 0.038 0.000 0.802 114 E CB 0.248 29.959 29.700 0.018 0.000 0.762 114 E HN 0.281 nan 8.360 nan 0.000 0.448 115 K N -1.022 119.317 120.400 -0.101 0.000 2.103 115 K HA -0.063 4.258 4.320 0.001 0.000 0.204 115 K C 1.646 177.881 176.600 -0.608 0.000 1.052 115 K CA 1.291 57.369 56.287 -0.347 0.000 0.945 115 K CB 0.074 32.306 32.500 -0.447 0.000 0.722 115 K HN 0.165 nan 8.250 nan 0.000 0.443 116 F N -0.996 118.783 119.950 -0.284 0.000 2.532 116 F HA 0.280 4.809 4.527 0.002 0.000 0.278 116 F C 1.171 176.734 175.800 -0.395 0.000 0.975 116 F CA 0.301 57.949 58.000 -0.587 0.000 1.292 116 F CB 0.645 38.846 39.000 -1.332 0.000 1.112 116 F HN 0.105 nan 8.300 nan 0.000 0.703 117 G N -0.085 108.745 108.800 0.051 0.000 2.315 117 G HA2 -0.031 3.930 3.960 0.001 0.000 0.296 117 G HA3 -0.031 3.930 3.960 0.001 0.000 0.296 117 G C -1.896 173.244 174.900 0.401 0.000 1.289 117 G CA -0.903 44.325 45.100 0.214 0.000 0.996 117 G HN -0.006 nan 8.290 nan 0.000 0.487 118 D N 1.004 121.578 120.400 0.289 0.000 2.348 118 D HA 0.555 5.196 4.640 0.001 0.000 0.259 118 D C 0.739 177.229 176.300 0.316 0.000 1.296 118 D CA 1.925 56.039 54.000 0.191 0.000 0.931 118 D CB 0.189 41.001 40.800 0.019 0.000 1.067 118 D HN 1.353 nan 8.370 nan 0.000 0.503 119 G N 2.247 111.308 108.800 0.436 0.000 2.393 119 G HA2 0.403 4.364 3.960 0.001 0.000 0.264 119 G HA3 0.403 4.364 3.960 0.001 0.000 0.264 119 G C -1.062 174.008 174.900 0.282 0.000 1.221 119 G CA -0.224 45.040 45.100 0.274 0.000 0.912 119 G HN 0.586 nan 8.290 nan 0.000 0.483 120 I N -2.249 118.402 120.570 0.136 0.000 3.042 120 I HA 0.785 4.956 4.170 0.001 0.000 0.310 120 I C -1.127 175.018 176.117 0.046 0.000 1.117 120 I CA -1.470 59.875 61.300 0.075 0.000 1.003 120 I CB 2.258 40.267 38.000 0.014 0.000 1.228 120 I HN 0.303 nan 8.210 nan 0.000 0.443 121 I N 2.575 123.134 120.570 -0.018 0.000 2.315 121 I HA 0.256 4.427 4.170 0.001 0.000 0.291 121 I C 0.720 176.817 176.117 -0.032 0.000 1.006 121 I CA -0.103 61.168 61.300 -0.049 0.000 1.265 121 I CB 1.027 38.974 38.000 -0.089 0.000 1.387 121 I HN 0.700 nan 8.210 nan 0.000 0.475 122 S N 4.373 120.068 115.700 -0.008 0.000 2.549 122 S HA 0.254 4.725 4.470 0.001 0.000 0.286 122 S C 1.009 175.586 174.600 -0.038 0.000 1.314 122 S CA -0.048 58.148 58.200 -0.007 0.000 1.062 122 S CB 0.540 63.756 63.200 0.026 0.000 0.865 122 S HN 0.745 nan 8.310 nan 0.000 0.498 123 A N 5.128 127.842 122.820 -0.176 0.000 2.387 123 A HA 0.306 4.626 4.320 0.001 0.000 0.234 123 A C 1.153 178.601 177.584 -0.228 0.000 1.253 123 A CA -0.105 51.652 52.037 -0.467 0.000 0.894 123 A CB -0.088 18.645 19.000 -0.446 0.000 0.963 123 A HN 0.751 nan 8.150 nan 0.000 0.508 124 I N -1.206 119.353 120.570 -0.018 0.000 3.673 124 I HA 0.109 4.280 4.170 0.001 0.000 0.281 124 I C 0.213 176.405 176.117 0.124 0.000 1.182 124 I CA 0.507 61.835 61.300 0.047 0.000 1.391 124 I CB -0.734 37.271 38.000 0.009 0.000 1.383 124 I HN 0.256 nan 8.210 nan 0.000 0.456 125 N N 2.130 120.898 118.700 0.114 0.000 2.719 125 N HA 0.197 4.938 4.740 0.001 0.000 0.243 125 N C -1.444 174.187 175.510 0.202 0.000 1.104 125 N CA 0.010 53.131 53.050 0.119 0.000 0.981 125 N CB -0.199 38.326 38.487 0.063 0.000 1.290 125 N HN 0.069 nan 8.380 nan 0.000 0.513 126 F N 2.201 122.156 119.950 0.009 0.000 2.690 126 F HA 0.391 4.920 4.527 0.004 0.000 0.311 126 F C -1.783 174.029 175.800 0.021 0.000 1.111 126 F CA -0.872 57.133 58.000 0.007 0.000 1.003 126 F CB 0.915 39.915 39.000 -0.000 0.000 1.283 126 F HN 0.266 nan 8.300 nan 0.000 0.442 127 K N 5.613 125.539 120.400 -0.790 0.000 2.480 127 K HA 0.871 5.192 4.320 0.001 0.000 0.258 127 K C -2.029 173.913 176.600 -1.096 0.000 0.990 127 K CA -1.124 54.741 56.287 -0.704 0.000 0.857 127 K CB 3.021 35.352 32.500 -0.281 0.000 1.384 127 K HN 0.885 nan 8.250 nan 0.000 0.446 128 L N -0.745 120.137 121.223 -0.569 0.000 2.422 128 L HA 0.669 5.010 4.340 0.001 0.000 0.264 128 L C -1.892 174.884 176.870 -0.157 0.000 0.984 128 L CA -0.540 54.090 54.840 -0.349 0.000 0.819 128 L CB 2.411 44.396 42.059 -0.123 0.000 1.330 128 L HN 0.962 nan 8.230 nan 0.000 0.410 129 D N 2.129 122.463 120.400 -0.108 0.000 2.581 129 D HA 0.515 5.155 4.640 0.001 0.000 0.232 129 D C -1.316 174.965 176.300 -0.032 0.000 1.143 129 D CA -0.567 53.398 54.000 -0.059 0.000 0.881 129 D CB 2.823 43.593 40.800 -0.051 0.000 1.500 129 D HN 0.437 nan 8.370 nan 0.000 0.458 130 V N 0.919 120.824 119.914 -0.014 0.000 2.380 130 V HA 0.325 4.445 4.120 0.001 0.000 0.286 130 V C -0.351 175.751 176.094 0.014 0.000 1.015 130 V CA -0.699 61.606 62.300 0.008 0.000 0.834 130 V CB 1.207 33.036 31.823 0.010 0.000 1.009 130 V HN 0.409 nan 8.190 nan 0.000 0.428 131 K N 3.291 123.701 120.400 0.017 0.000 2.182 131 K HA 0.511 4.832 4.320 0.001 0.000 0.262 131 K C -0.312 176.303 176.600 0.024 0.000 0.957 131 K CA -0.727 55.570 56.287 0.017 0.000 0.842 131 K CB 2.282 34.788 32.500 0.009 0.000 1.099 131 K HN 0.519 nan 8.250 nan 0.000 0.438 132 K N 2.551 122.965 120.400 0.024 0.000 2.276 132 K HA 0.268 4.589 4.320 0.001 0.000 0.283 132 K C -1.171 175.440 176.600 0.017 0.000 1.044 132 K CA -0.382 55.919 56.287 0.024 0.000 0.944 132 K CB 0.696 33.211 32.500 0.026 0.000 1.012 132 K HN 0.300 nan 8.250 nan 0.000 0.472 133 V N 3.631 123.554 119.914 0.016 0.000 2.524 133 V HA 0.317 4.437 4.120 0.001 0.000 0.297 133 V C -0.249 175.852 176.094 0.011 0.000 1.035 133 V CA -1.113 61.194 62.300 0.011 0.000 0.867 133 V CB 1.304 33.132 31.823 0.009 0.000 1.004 133 V HN 1.000 nan 8.190 nan 0.000 0.426 134 A N 3.018 125.844 122.820 0.010 0.000 2.483 134 A HA 0.356 4.676 4.320 0.001 0.000 0.238 134 A C 0.088 177.677 177.584 0.007 0.000 1.070 134 A CA 0.141 52.183 52.037 0.009 0.000 0.770 134 A CB 0.153 19.158 19.000 0.008 0.000 1.008 134 A HN 0.816 nan 8.150 nan 0.000 0.497 135 D N 1.899 122.303 120.400 0.007 0.000 2.277 135 D HA 0.336 4.977 4.640 0.001 0.000 0.249 135 D C -1.421 174.882 176.300 0.004 0.000 1.134 135 D CA -1.807 52.197 54.000 0.005 0.000 0.863 135 D CB 1.237 42.040 40.800 0.005 0.000 1.143 135 D HN 0.135 nan 8.370 nan 0.000 0.458 136 P HA -0.175 nan 4.420 nan 0.000 0.218 136 P C 0.476 177.778 177.300 0.003 0.000 1.154 136 P CA 1.302 64.404 63.100 0.003 0.000 0.872 136 P CB 0.259 31.960 31.700 0.002 0.000 0.790 137 E N -1.076 119.126 120.200 0.003 0.000 2.502 137 E HA 0.279 4.630 4.350 0.001 0.000 0.194 137 E C 0.747 177.350 176.600 0.004 0.000 1.062 137 E CA 0.273 56.675 56.400 0.004 0.000 0.867 137 E CB -0.139 29.563 29.700 0.004 0.000 0.888 137 E HN 0.220 nan 8.360 nan 0.000 0.510 138 G N -0.149 108.654 108.800 0.005 0.000 2.525 138 G HA2 0.214 4.175 3.960 0.001 0.000 0.685 138 G HA3 0.214 4.175 3.960 0.001 0.000 0.685 138 G C 0.222 175.126 174.900 0.007 0.000 1.285 138 G CA -0.620 44.483 45.100 0.006 0.000 0.849 138 G HN 0.473 nan 8.290 nan 0.000 0.653 139 G N 0.336 109.140 108.800 0.008 0.000 2.601 139 G HA2 0.240 4.201 3.960 0.001 0.000 0.261 139 G HA3 0.240 4.201 3.960 0.001 0.000 0.261 139 G C -0.137 174.769 174.900 0.010 0.000 1.289 139 G CA 1.126 46.231 45.100 0.010 0.000 0.920 139 G HN 1.750 nan 8.290 nan 0.000 0.571 140 E N -0.199 120.008 120.200 0.012 0.000 2.277 140 E HA 0.731 5.082 4.350 0.001 0.000 0.266 140 E C 0.152 176.761 176.600 0.014 0.000 0.901 140 E CA -0.768 55.641 56.400 0.014 0.000 0.782 140 E CB 1.670 31.381 29.700 0.018 0.000 1.228 140 E HN 0.616 nan 8.360 nan 0.000 0.424 141 R N 0.759 121.268 120.500 0.015 0.000 2.637 141 R HA 0.766 5.107 4.340 0.001 0.000 0.291 141 R C -1.078 175.236 176.300 0.023 0.000 0.963 141 R CA -1.161 54.948 56.100 0.015 0.000 0.901 141 R CB 2.006 32.311 30.300 0.009 0.000 1.160 141 R HN 0.535 nan 8.270 nan 0.000 0.457 142 A N 2.431 125.269 122.820 0.031 0.000 2.274 142 A HA 0.469 4.789 4.320 0.001 0.000 0.309 142 A C -0.347 177.263 177.584 0.045 0.000 1.226 142 A CA -0.576 51.489 52.037 0.047 0.000 0.853 142 A CB 0.945 19.990 19.000 0.075 0.000 1.146 142 A HN 0.433 nan 8.150 nan 0.000 0.518 143 V N 4.750 124.687 119.914 0.039 0.000 2.275 143 V HA 0.249 4.370 4.120 0.001 0.000 0.272 143 V C -0.729 175.387 176.094 0.036 0.000 1.028 143 V CA -0.194 62.125 62.300 0.031 0.000 0.810 143 V CB 0.361 32.193 31.823 0.014 0.000 1.043 143 V HN 0.705 nan 8.190 nan 0.000 0.453 144 I N 3.962 124.567 120.570 0.058 0.000 2.331 144 I HA 0.468 4.639 4.170 0.001 0.000 0.292 144 I C 0.646 176.783 176.117 0.034 0.000 0.998 144 I CA 0.492 61.827 61.300 0.057 0.000 1.267 144 I CB 1.786 39.859 38.000 0.122 0.000 1.386 144 I HN 0.473 nan 8.210 nan 0.000 0.476 145 T N 7.305 121.858 114.554 -0.001 0.000 2.792 145 T HA 0.633 4.984 4.350 0.001 0.000 0.280 145 T C -0.294 174.376 174.700 -0.051 0.000 0.990 145 T CA -0.514 61.575 62.100 -0.018 0.000 0.960 145 T CB 0.782 69.628 68.868 -0.036 0.000 0.939 145 T HN 0.228 nan 8.240 nan 0.000 0.439 146 L N 3.431 124.650 121.223 -0.007 0.000 2.280 146 L HA 0.562 4.903 4.340 0.001 0.000 0.287 146 L C -0.373 176.480 176.870 -0.028 0.000 1.023 146 L CA -0.806 54.049 54.840 0.025 0.000 0.819 146 L CB 1.156 43.359 42.059 0.240 0.000 1.212 146 L HN 0.527 nan 8.230 nan 0.000 0.420 147 D N 2.915 123.171 120.400 -0.239 0.000 2.469 147 D HA 0.594 5.235 4.640 0.001 0.000 0.251 147 D C -0.479 175.769 176.300 -0.086 0.000 1.173 147 D CA -0.136 53.781 54.000 -0.138 0.000 0.882 147 D CB 1.898 42.591 40.800 -0.179 0.000 1.129 147 D HN 0.601 nan 8.370 nan 0.000 0.549 148 G N 2.316 111.176 108.800 0.100 0.000 2.620 148 G HA2 0.425 4.386 3.960 0.001 0.000 0.301 148 G HA3 0.425 4.386 3.960 0.001 0.000 0.301 148 G C -0.737 174.217 174.900 0.090 0.000 1.347 148 G CA -0.887 44.330 45.100 0.196 0.000 0.971 148 G HN 0.391 nan 8.290 nan 0.000 0.488 149 K N 0.123 120.572 120.400 0.082 0.000 2.355 149 K HA 0.252 4.573 4.320 0.001 0.000 0.270 149 K C -0.786 175.835 176.600 0.034 0.000 1.003 149 K CA -0.425 55.897 56.287 0.059 0.000 0.957 149 K CB 0.402 32.928 32.500 0.043 0.000 0.939 149 K HN 0.500 nan 8.250 nan 0.000 0.482 150 Y N 4.867 125.105 120.300 -0.102 0.000 2.327 150 Y HA 0.359 4.909 4.550 0.001 0.000 0.336 150 Y C -1.344 174.527 175.900 -0.048 0.000 1.035 150 Y CA -0.713 57.283 58.100 -0.174 0.000 1.165 150 Y CB 0.503 38.789 38.460 -0.291 0.000 1.181 150 Y HN 0.384 nan 8.280 nan 0.000 0.494 151 L N 9.676 130.499 121.223 -0.667 0.000 2.318 151 L HA 0.508 4.849 4.340 0.001 0.000 0.277 151 L C -2.376 173.996 176.870 -0.830 0.000 1.008 151 L CA -2.055 52.425 54.840 -0.601 0.000 0.846 151 L CB 1.242 43.149 42.059 -0.254 0.000 1.220 151 L HN 0.528 nan 8.230 nan 0.000 0.423 152 P HA 0.184 nan 4.420 nan 0.000 0.274 152 P C -0.535 176.679 177.300 -0.142 0.000 1.237 152 P CA -0.285 62.549 63.100 -0.443 0.000 0.793 152 P CB 0.989 32.581 31.700 -0.179 0.000 0.977 153 T N 2.028 116.576 114.554 -0.011 0.000 2.837 153 T HA 0.411 4.761 4.350 0.001 0.000 0.285 153 T C 0.019 174.750 174.700 0.052 0.000 0.984 153 T CA -0.386 61.733 62.100 0.032 0.000 1.049 153 T CB 0.722 69.623 68.868 0.056 0.000 0.947 153 T HN 0.294 nan 8.240 nan 0.000 0.472 154 K N 2.171 122.611 120.400 0.067 0.000 2.469 154 K HA 0.516 4.837 4.320 0.001 0.000 0.254 154 K C -2.618 174.039 176.600 0.095 0.000 0.939 154 K CA -1.906 54.423 56.287 0.069 0.000 0.812 154 K CB 1.390 33.927 32.500 0.061 0.000 1.301 154 K HN 0.351 nan 8.250 nan 0.000 0.433 155 P HA -0.011 nan 4.420 nan 0.000 0.266 155 P C -0.966 176.385 177.300 0.085 0.000 1.193 155 P CA 0.116 63.206 63.100 -0.016 0.000 0.770 155 P CB 0.180 31.849 31.700 -0.052 0.000 0.836 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.527 4.527 0.000 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574