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 2x4h_1_B DATA FIRST_RESID 9 DATA SEQUENCE NLSRREFSYL LTIKRYNDSG EGAKINRIAK DLKIAPSSVF EEVSHLEEKG DATA SEQUENCE LVKKKEDGVW ITNNGTRSIN YLIKAHRVIE ILLVNIGIDK QTACEYSKQF DATA SEQUENCE DYLIPEEIID KLYNYLGKPS YCPHGLEIPL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.550 175.510 0.067 0.000 1.280 9 N CA 0.000 53.075 53.050 0.042 0.000 0.885 9 N CB 0.000 38.503 38.487 0.026 0.000 1.341 10 L N 1.124 122.406 121.223 0.099 0.000 2.482 10 L HA 0.692 5.032 4.340 -0.001 0.000 0.269 10 L C -0.049 176.889 176.870 0.114 0.000 0.967 10 L CA -0.359 54.542 54.840 0.102 0.000 0.851 10 L CB 1.624 43.758 42.059 0.124 0.000 1.242 10 L HN 0.315 nan 8.230 nan 0.000 0.404 11 S N 3.838 119.563 115.700 0.042 0.000 2.645 11 S HA 0.433 4.902 4.470 -0.001 0.000 0.266 11 S C 1.009 175.476 174.600 -0.221 0.000 1.258 11 S CA -0.357 57.775 58.200 -0.113 0.000 0.990 11 S CB 1.248 64.393 63.200 -0.092 0.000 0.967 11 S HN 0.793 nan 8.310 nan 0.000 0.556 12 R N 0.097 120.268 120.500 -0.548 0.000 2.148 12 R HA 0.073 4.413 4.340 -0.001 0.000 0.223 12 R C 2.575 178.860 176.300 -0.024 0.000 1.088 12 R CA 0.957 56.885 56.100 -0.287 0.000 0.985 12 R CB -0.176 29.867 30.300 -0.428 0.000 0.880 12 R HN 0.676 nan 8.270 nan 0.000 0.451 13 R N 0.366 120.833 120.500 -0.055 0.000 2.075 13 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 13 R C 1.958 178.353 176.300 0.159 0.000 1.126 13 R CA 1.421 57.566 56.100 0.075 0.000 0.963 13 R CB -0.057 30.278 30.300 0.059 0.000 0.858 13 R HN 0.299 nan 8.270 nan 0.000 0.435 14 E N -0.060 120.174 120.200 0.057 0.000 2.085 14 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 14 E C 1.663 178.374 176.600 0.185 0.000 0.994 14 E CA 1.153 57.584 56.400 0.052 0.000 0.801 14 E CB -0.196 29.503 29.700 -0.001 0.000 0.743 14 E HN 0.194 nan 8.360 nan 0.000 0.453 15 F N 1.868 121.828 119.950 0.017 0.000 2.065 15 F HA -0.295 4.232 4.527 -0.001 0.000 0.298 15 F C 2.409 178.234 175.800 0.042 0.000 1.112 15 F CA 1.737 59.748 58.000 0.019 0.000 1.212 15 F CB -0.491 38.494 39.000 -0.025 0.000 0.975 15 F HN -0.134 nan 8.300 nan 0.000 0.476 16 S N -0.596 115.155 115.700 0.085 0.000 2.365 16 S HA -0.259 4.211 4.470 -0.001 0.000 0.225 16 S C 1.830 176.422 174.600 -0.013 0.000 1.039 16 S CA 1.655 59.838 58.200 -0.028 0.000 1.033 16 S CB -0.868 62.358 63.200 0.043 0.000 0.887 16 S HN 0.470 nan 8.310 nan 0.000 0.447 17 Y N 1.788 122.056 120.300 -0.054 0.000 2.081 17 Y HA -0.141 4.409 4.550 -0.001 0.000 0.280 17 Y C 2.252 178.111 175.900 -0.068 0.000 1.163 17 Y CA 1.137 59.212 58.100 -0.042 0.000 1.135 17 Y CB -0.655 37.797 38.460 -0.012 0.000 0.970 17 Y HN 0.167 nan 8.280 nan 0.000 0.498 18 L N -0.900 120.381 121.223 0.096 0.000 2.046 18 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 18 L C 2.290 179.105 176.870 -0.092 0.000 1.077 18 L CA 1.228 56.074 54.840 0.010 0.000 0.747 18 L CB -0.721 41.348 42.059 0.017 0.000 0.896 18 L HN 0.289 nan 8.230 nan 0.000 0.432 19 L N -0.951 120.138 121.223 -0.222 0.000 2.093 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 19 L C 2.584 179.347 176.870 -0.178 0.000 1.085 19 L CA 1.265 55.943 54.840 -0.270 0.000 0.755 19 L CB -0.610 41.190 42.059 -0.432 0.000 0.904 19 L HN 0.247 nan 8.230 nan 0.000 0.435 20 T N -0.005 114.468 114.554 -0.135 0.000 2.737 20 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 20 T C 1.909 176.607 174.700 -0.003 0.000 1.038 20 T CA 1.232 63.276 62.100 -0.095 0.000 1.144 20 T CB -0.161 68.659 68.868 -0.080 0.000 0.866 20 T HN 0.151 nan 8.240 nan 0.000 0.434 21 I N 0.984 121.564 120.570 0.016 0.000 2.163 21 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 21 I C 2.613 178.725 176.117 -0.009 0.000 1.085 21 I CA 1.439 62.757 61.300 0.030 0.000 1.347 21 I CB -0.301 37.704 38.000 0.009 0.000 1.044 21 I HN 0.173 nan 8.210 nan 0.000 0.408 22 K N 0.944 121.319 120.400 -0.042 0.000 2.097 22 K HA -0.238 4.082 4.320 -0.001 0.000 0.206 22 K C 2.339 178.887 176.600 -0.088 0.000 1.049 22 K CA 1.320 57.578 56.287 -0.049 0.000 0.933 22 K CB -0.075 32.389 32.500 -0.059 0.000 0.717 22 K HN 0.143 nan 8.250 nan 0.000 0.442 23 R N -0.487 119.917 120.500 -0.160 0.000 2.083 23 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 23 R C 1.961 178.087 176.300 -0.290 0.000 1.137 23 R CA 1.941 57.885 56.100 -0.261 0.000 0.951 23 R CB -0.376 29.689 30.300 -0.392 0.000 0.851 23 R HN 0.285 nan 8.270 nan 0.000 0.434 24 Y N 0.451 120.664 120.300 -0.146 0.000 2.163 24 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 24 Y C 2.117 177.885 175.900 -0.220 0.000 1.136 24 Y CA 1.953 59.942 58.100 -0.186 0.000 1.147 24 Y CB -0.314 38.002 38.460 -0.240 0.000 0.987 24 Y HN 0.285 nan 8.280 nan 0.000 0.509 25 N N -0.038 118.597 118.700 -0.108 0.000 2.149 25 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 25 N C 0.913 176.467 175.510 0.073 0.000 1.019 25 N CA 1.212 54.193 53.050 -0.115 0.000 0.857 25 N CB -0.207 38.292 38.487 0.019 0.000 0.997 25 N HN 0.297 nan 8.380 nan 0.000 0.426 26 D N 0.039 120.454 120.400 0.024 0.000 2.350 26 D HA -0.013 4.627 4.640 -0.001 0.000 0.216 26 D C 0.840 177.158 176.300 0.029 0.000 0.968 26 D CA 0.784 54.803 54.000 0.031 0.000 0.894 26 D CB -0.013 40.780 40.800 -0.011 0.000 0.909 26 D HN 0.130 nan 8.370 nan 0.000 0.520 27 S N -1.047 114.666 115.700 0.021 0.000 2.568 27 S HA 0.357 4.826 4.470 -0.001 0.000 0.232 27 S C 1.232 175.877 174.600 0.075 0.000 0.975 27 S CA 0.171 58.390 58.200 0.031 0.000 0.949 27 S CB 1.064 64.266 63.200 0.003 0.000 0.829 27 S HN 0.330 nan 8.310 nan 0.000 0.479 28 G N 2.071 110.951 108.800 0.134 0.000 2.248 28 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.252 28 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.252 28 G C -0.567 174.489 174.900 0.260 0.000 1.085 28 G CA -0.382 44.865 45.100 0.245 0.000 0.845 28 G HN 0.345 nan 8.290 nan 0.000 0.494 29 E N -0.399 119.826 120.200 0.042 0.000 2.278 29 E HA 0.523 4.873 4.350 -0.001 0.000 0.272 29 E C 0.675 176.862 176.600 -0.689 0.000 0.890 29 E CA -0.024 56.302 56.400 -0.123 0.000 0.770 29 E CB 1.345 31.027 29.700 -0.030 0.000 1.212 29 E HN 0.669 nan 8.360 nan 0.000 0.415 30 G N 1.508 109.853 108.800 -0.759 0.000 2.484 30 G HA2 0.301 4.261 3.960 -0.001 0.000 0.235 30 G HA3 0.301 4.261 3.960 -0.001 0.000 0.235 30 G C 0.020 174.531 174.900 -0.649 0.000 1.282 30 G CA 0.017 44.458 45.100 -1.098 0.000 0.857 30 G HN 0.436 nan 8.290 nan 0.000 0.571 31 A N 2.902 125.358 122.820 -0.606 0.000 2.347 31 A HA 0.504 4.824 4.320 -0.001 0.000 0.287 31 A C 0.500 177.844 177.584 -0.400 0.000 1.199 31 A CA -0.595 51.143 52.037 -0.498 0.000 0.851 31 A CB 0.335 19.169 19.000 -0.277 0.000 1.118 31 A HN 0.510 nan 8.150 nan 0.000 0.525 32 K N 3.147 123.281 120.400 -0.443 0.000 2.270 32 K HA 0.174 4.494 4.320 -0.001 0.000 0.276 32 K C 1.236 177.714 176.600 -0.204 0.000 1.023 32 K CA -0.698 55.431 56.287 -0.265 0.000 0.955 32 K CB 0.515 32.872 32.500 -0.238 0.000 0.975 32 K HN 0.557 nan 8.250 nan 0.000 0.471 33 I N 1.789 122.300 120.570 -0.098 0.000 2.151 33 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 33 I C 1.417 177.504 176.117 -0.049 0.000 1.080 33 I CA 1.469 62.750 61.300 -0.033 0.000 1.339 33 I CB -0.817 37.230 38.000 0.079 0.000 1.039 33 I HN 0.531 nan 8.210 nan 0.000 0.409 34 N N 0.737 119.404 118.700 -0.055 0.000 2.166 34 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 34 N C 1.914 177.374 175.510 -0.083 0.000 1.019 34 N CA 1.022 54.039 53.050 -0.055 0.000 0.856 34 N CB -0.239 38.218 38.487 -0.049 0.000 0.993 34 N HN 0.318 nan 8.380 nan 0.000 0.426 35 R N 0.588 121.002 120.500 -0.143 0.000 2.073 35 R HA 0.101 4.440 4.340 -0.001 0.000 0.229 35 R C 2.298 178.535 176.300 -0.105 0.000 1.120 35 R CA 0.422 56.431 56.100 -0.152 0.000 0.967 35 R CB -0.734 29.369 30.300 -0.329 0.000 0.862 35 R HN 0.320 nan 8.270 nan 0.000 0.436 36 I N 1.015 121.495 120.570 -0.149 0.000 2.151 36 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 36 I C 2.609 178.641 176.117 -0.142 0.000 1.080 36 I CA 1.652 62.875 61.300 -0.128 0.000 1.339 36 I CB -0.514 37.386 38.000 -0.166 0.000 1.039 36 I HN 0.110 nan 8.210 nan 0.000 0.409 37 A N 0.386 123.142 122.820 -0.107 0.000 1.902 37 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 37 A C 2.422 179.967 177.584 -0.065 0.000 1.181 37 A CA 1.859 53.847 52.037 -0.081 0.000 0.623 37 A CB -0.522 18.456 19.000 -0.037 0.000 0.818 37 A HN 0.357 nan 8.150 nan 0.000 0.443 38 K N -0.619 119.750 120.400 -0.051 0.000 2.057 38 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 38 K C 1.218 177.799 176.600 -0.033 0.000 1.050 38 K CA 1.591 57.857 56.287 -0.034 0.000 0.935 38 K CB -0.187 32.299 32.500 -0.024 0.000 0.715 38 K HN 0.378 nan 8.250 nan 0.000 0.439 39 D N 0.721 121.102 120.400 -0.031 0.000 2.144 39 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 39 D C 1.677 177.938 176.300 -0.065 0.000 0.978 39 D CA 1.019 55.000 54.000 -0.032 0.000 0.833 39 D CB 0.055 40.854 40.800 -0.001 0.000 0.961 39 D HN 0.242 nan 8.370 nan 0.000 0.470 40 L N -0.310 120.853 121.223 -0.100 0.000 2.592 40 L HA 0.148 4.488 4.340 -0.001 0.000 0.227 40 L C 0.179 177.006 176.870 -0.072 0.000 1.127 40 L CA -0.011 54.762 54.840 -0.112 0.000 0.884 40 L CB -0.066 41.871 42.059 -0.204 0.000 1.065 40 L HN -0.097 nan 8.230 nan 0.000 0.457 41 K N 1.170 121.536 120.400 -0.056 0.000 3.125 41 K HA -0.184 4.136 4.320 -0.001 0.000 0.268 41 K C -0.237 176.348 176.600 -0.025 0.000 1.078 41 K CA 0.683 56.949 56.287 -0.034 0.000 0.775 41 K CB -1.764 30.721 32.500 -0.025 0.000 1.253 41 K HN 0.529 nan 8.250 nan 0.000 0.486 42 I N -4.255 116.296 120.570 -0.032 0.000 3.294 42 I HA 0.761 4.930 4.170 -0.001 0.000 0.311 42 I C -0.005 176.112 176.117 -0.000 0.000 1.111 42 I CA -1.508 59.787 61.300 -0.008 0.000 0.976 42 I CB 1.859 39.861 38.000 0.004 0.000 1.260 42 I HN -0.037 nan 8.210 nan 0.000 0.474 43 A N 2.016 124.850 122.820 0.023 0.000 2.363 43 A HA 0.527 4.847 4.320 -0.001 0.000 0.270 43 A C -1.822 175.786 177.584 0.041 0.000 1.121 43 A CA -1.380 50.672 52.037 0.026 0.000 0.800 43 A CB -0.194 18.825 19.000 0.031 0.000 1.052 43 A HN 0.691 nan 8.150 nan 0.000 0.493 44 P HA -0.210 nan 4.420 nan 0.000 0.217 44 P C 1.669 179.026 177.300 0.095 0.000 1.148 44 P CA 2.129 65.260 63.100 0.052 0.000 0.828 44 P CB 0.070 31.785 31.700 0.026 0.000 0.783 45 S N -1.613 114.126 115.700 0.065 0.000 2.368 45 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 45 S C 2.060 176.743 174.600 0.139 0.000 1.029 45 S CA 1.440 59.683 58.200 0.072 0.000 0.988 45 S CB -1.442 61.769 63.200 0.019 0.000 0.838 45 S HN 0.056 nan 8.310 nan 0.000 0.462 46 S N 1.682 117.457 115.700 0.125 0.000 2.370 46 S HA -0.047 4.422 4.470 -0.001 0.000 0.226 46 S C 1.985 176.725 174.600 0.235 0.000 1.033 46 S CA 1.281 59.577 58.200 0.160 0.000 1.011 46 S CB -0.675 62.608 63.200 0.139 0.000 0.852 46 S HN 0.418 nan 8.310 nan 0.000 0.457 47 V N 1.173 121.230 119.914 0.239 0.000 2.295 47 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 47 V C 1.837 178.091 176.094 0.266 0.000 1.049 47 V CA 1.838 64.324 62.300 0.310 0.000 1.024 47 V CB -0.751 31.164 31.823 0.152 0.000 0.648 47 V HN 0.471 nan 8.190 nan 0.000 0.447 48 F N 1.288 121.286 119.950 0.080 0.000 2.091 48 F HA -0.289 4.237 4.527 -0.001 0.000 0.299 48 F C 2.525 178.339 175.800 0.023 0.000 1.103 48 F CA 2.445 60.469 58.000 0.040 0.000 1.228 48 F CB -0.119 38.891 39.000 0.016 0.000 0.984 48 F HN 0.219 nan 8.300 nan 0.000 0.477 49 E N 0.620 121.005 120.200 0.309 0.000 2.031 49 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 49 E C 2.045 178.675 176.600 0.051 0.000 0.994 49 E CA 1.786 58.286 56.400 0.166 0.000 0.800 49 E CB -0.474 29.331 29.700 0.174 0.000 0.752 49 E HN 0.442 nan 8.360 nan 0.000 0.447 50 E N -0.241 120.002 120.200 0.071 0.000 2.077 50 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 50 E C 2.033 178.559 176.600 -0.124 0.000 0.989 50 E CA 1.379 57.741 56.400 -0.063 0.000 0.800 50 E CB -0.412 29.067 29.700 -0.369 0.000 0.746 50 E HN 0.202 nan 8.360 nan 0.000 0.452 51 V N 0.843 120.711 119.914 -0.077 0.000 2.392 51 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 51 V C 2.444 178.445 176.094 -0.155 0.000 1.059 51 V CA 2.103 64.346 62.300 -0.096 0.000 1.051 51 V CB -0.874 30.891 31.823 -0.097 0.000 0.658 51 V HN 0.498 nan 8.190 nan 0.000 0.455 52 S N -1.217 114.346 115.700 -0.228 0.000 2.402 52 S HA -0.215 4.255 4.470 -0.001 0.000 0.229 52 S C 1.882 176.343 174.600 -0.231 0.000 1.021 52 S CA 1.134 59.184 58.200 -0.251 0.000 0.974 52 S CB -0.573 62.457 63.200 -0.283 0.000 0.800 52 S HN 0.694 nan 8.310 nan 0.000 0.484 53 H N 1.659 120.687 119.070 -0.070 0.000 2.389 53 H HA 0.179 4.735 4.556 -0.001 0.000 0.299 53 H C 2.094 177.383 175.328 -0.064 0.000 1.081 53 H CA 1.347 57.359 56.048 -0.061 0.000 1.345 53 H CB -0.355 29.366 29.762 -0.068 0.000 1.393 53 H HN 0.387 nan 8.280 nan 0.000 0.520 54 L N 0.397 121.628 121.223 0.014 0.000 2.141 54 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 54 L C 2.592 179.464 176.870 0.003 0.000 1.094 54 L CA 1.059 55.895 54.840 -0.005 0.000 0.763 54 L CB -0.250 41.788 42.059 -0.035 0.000 0.908 54 L HN 0.248 nan 8.230 nan 0.000 0.437 55 E N 0.542 120.729 120.200 -0.022 0.000 2.028 55 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 55 E C 2.018 178.617 176.600 -0.002 0.000 0.988 55 E CA 1.276 57.665 56.400 -0.018 0.000 0.799 55 E CB 0.079 29.748 29.700 -0.050 0.000 0.755 55 E HN 0.434 nan 8.360 nan 0.000 0.447 56 E N 0.279 120.478 120.200 -0.001 0.000 2.147 56 E HA -0.225 4.124 4.350 -0.001 0.000 0.199 56 E C 1.699 178.319 176.600 0.034 0.000 1.005 56 E CA 1.230 57.644 56.400 0.022 0.000 0.810 56 E CB -0.017 29.716 29.700 0.054 0.000 0.736 56 E HN 0.147 nan 8.360 nan 0.000 0.460 57 K N -0.615 119.809 120.400 0.039 0.000 2.487 57 K HA 0.054 4.373 4.320 -0.001 0.000 0.192 57 K C 0.889 177.512 176.600 0.037 0.000 1.027 57 K CA 0.408 56.719 56.287 0.040 0.000 1.054 57 K CB 0.490 33.015 32.500 0.042 0.000 0.824 57 K HN 0.245 nan 8.250 nan 0.000 0.510 58 G N 1.327 110.146 108.800 0.031 0.000 2.160 58 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 58 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 58 G C 0.566 175.489 174.900 0.038 0.000 1.008 58 G CA 0.207 45.325 45.100 0.031 0.000 0.724 58 G HN 0.304 nan 8.290 nan 0.000 0.514 59 L N -0.965 120.282 121.223 0.040 0.000 2.463 59 L HA 0.402 4.741 4.340 -0.001 0.000 0.219 59 L C 1.318 178.219 176.870 0.052 0.000 1.088 59 L CA 0.956 55.825 54.840 0.049 0.000 0.849 59 L CB 0.226 42.316 42.059 0.052 0.000 1.012 59 L HN 0.503 nan 8.230 nan 0.000 0.468 60 V N -3.713 116.229 119.914 0.046 0.000 3.181 60 V HA 0.524 4.644 4.120 -0.001 0.000 0.308 60 V C -1.217 174.910 176.094 0.055 0.000 1.214 60 V CA -0.980 61.357 62.300 0.061 0.000 1.053 60 V CB 2.468 34.320 31.823 0.049 0.000 1.069 60 V HN -0.030 nan 8.190 nan 0.000 0.441 61 K N 1.515 121.968 120.400 0.089 0.000 2.426 61 K HA 0.484 4.803 4.320 -0.001 0.000 0.254 61 K C -1.082 175.576 176.600 0.096 0.000 0.936 61 K CA -0.727 55.605 56.287 0.074 0.000 0.801 61 K CB 2.241 34.785 32.500 0.075 0.000 1.139 61 K HN 0.771 nan 8.250 nan 0.000 0.424 62 K N 3.671 124.088 120.400 0.028 0.000 2.258 62 K HA 0.218 4.537 4.320 -0.001 0.000 0.284 62 K C -0.670 175.960 176.600 0.050 0.000 1.051 62 K CA 0.046 56.338 56.287 0.008 0.000 0.923 62 K CB 0.723 33.163 32.500 -0.099 0.000 1.046 62 K HN 0.476 nan 8.250 nan 0.000 0.474 63 K N 1.880 122.343 120.400 0.105 0.000 2.263 63 K HA 0.198 4.517 4.320 -0.001 0.000 0.249 63 K C 1.130 177.787 176.600 0.095 0.000 1.076 63 K CA -0.309 56.045 56.287 0.111 0.000 0.884 63 K CB 0.846 33.452 32.500 0.176 0.000 1.394 63 K HN 0.532 nan 8.250 nan 0.000 0.476 64 E N 1.067 121.319 120.200 0.085 0.000 2.058 64 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 64 E C 1.097 177.746 176.600 0.082 0.000 0.997 64 E CA 2.337 58.779 56.400 0.071 0.000 0.801 64 E CB -0.986 28.748 29.700 0.056 0.000 0.746 64 E HN 0.725 nan 8.360 nan 0.000 0.450 65 D N -1.461 119.021 120.400 0.137 0.000 2.352 65 D HA 0.365 5.005 4.640 -0.001 0.000 0.232 65 D C 1.109 177.450 176.300 0.068 0.000 1.055 65 D CA 0.873 54.958 54.000 0.141 0.000 0.891 65 D CB 0.030 40.985 40.800 0.258 0.000 0.897 65 D HN 0.943 nan 8.370 nan 0.000 0.529 66 G N -1.284 107.542 108.800 0.044 0.000 2.396 66 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.254 66 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.254 66 G C -1.100 173.751 174.900 -0.082 0.000 1.248 66 G CA -0.450 44.601 45.100 -0.081 0.000 1.033 66 G HN 0.319 nan 8.290 nan 0.000 0.502 67 V N -0.101 119.686 119.914 -0.212 0.000 2.439 67 V HA 0.692 4.812 4.120 -0.001 0.000 0.282 67 V C -0.490 175.442 176.094 -0.269 0.000 1.039 67 V CA -0.054 62.169 62.300 -0.129 0.000 0.913 67 V CB 1.175 32.943 31.823 -0.092 0.000 0.983 67 V HN 0.630 nan 8.190 nan 0.000 0.460 68 W N 3.692 124.988 121.300 -0.008 0.000 2.656 68 W HA 0.631 5.291 4.660 -0.001 0.000 0.327 68 W C -0.123 176.398 176.519 0.004 0.000 1.041 68 W CA -0.639 56.708 57.345 0.003 0.000 1.229 68 W CB 1.537 30.996 29.460 -0.001 0.000 1.397 68 W HN 0.433 nan 8.180 nan 0.000 0.479 69 I N 3.859 124.559 120.570 0.217 0.000 2.588 69 I HA 0.116 4.286 4.170 -0.001 0.000 0.283 69 I C 1.036 177.236 176.117 0.138 0.000 1.119 69 I CA 0.404 61.786 61.300 0.137 0.000 1.419 69 I CB 0.704 38.757 38.000 0.089 0.000 1.394 69 I HN 0.568 nan 8.210 nan 0.000 0.562 70 T N 2.861 117.470 114.554 0.091 0.000 2.862 70 T HA 0.234 4.584 4.350 -0.001 0.000 0.276 70 T C 1.096 175.822 174.700 0.044 0.000 0.974 70 T CA -0.648 61.490 62.100 0.063 0.000 0.966 70 T CB 0.814 69.711 68.868 0.047 0.000 1.072 70 T HN 0.595 nan 8.240 nan 0.000 0.538 71 N N 1.276 119.991 118.700 0.025 0.000 2.104 71 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 71 N C 1.674 177.186 175.510 0.003 0.000 1.024 71 N CA 1.162 54.217 53.050 0.009 0.000 0.853 71 N CB -0.802 37.685 38.487 -0.000 0.000 1.008 71 N HN 0.555 nan 8.380 nan 0.000 0.424 72 N N 0.349 119.059 118.700 0.016 0.000 2.223 72 N HA -0.070 4.669 4.740 -0.001 0.000 0.185 72 N C 1.772 177.304 175.510 0.036 0.000 1.016 72 N CA 1.121 54.186 53.050 0.026 0.000 0.863 72 N CB -0.683 37.830 38.487 0.044 0.000 0.983 72 N HN 0.327 nan 8.380 nan 0.000 0.429 73 G N 0.221 109.046 108.800 0.042 0.000 2.421 73 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 73 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 73 G C 1.612 176.537 174.900 0.042 0.000 1.171 73 G CA 1.395 46.527 45.100 0.054 0.000 0.775 73 G HN 0.253 nan 8.290 nan 0.000 0.543 74 T N 0.691 115.257 114.554 0.020 0.000 2.652 74 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 74 T C 2.452 177.130 174.700 -0.036 0.000 1.039 74 T CA 1.301 63.401 62.100 0.000 0.000 1.153 74 T CB -0.202 68.663 68.868 -0.004 0.000 0.863 74 T HN 0.230 nan 8.240 nan 0.000 0.428 75 R N 0.910 121.357 120.500 -0.088 0.000 2.113 75 R HA -0.117 4.222 4.340 -0.001 0.000 0.244 75 R C 2.890 179.041 176.300 -0.249 0.000 1.142 75 R CA 1.824 57.776 56.100 -0.247 0.000 0.953 75 R CB -0.483 29.651 30.300 -0.276 0.000 0.860 75 R HN 0.295 nan 8.270 nan 0.000 0.438 76 S N 0.659 116.354 115.700 -0.008 0.000 2.382 76 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 76 S C 1.958 176.689 174.600 0.218 0.000 1.027 76 S CA 0.996 59.307 58.200 0.185 0.000 0.991 76 S CB -0.174 63.140 63.200 0.190 0.000 0.823 76 S HN 0.226 nan 8.310 nan 0.000 0.469 77 I N 2.225 122.909 120.570 0.189 0.000 2.127 77 I HA -0.238 3.932 4.170 -0.001 0.000 0.241 77 I C 2.111 178.387 176.117 0.266 0.000 1.075 77 I CA 1.054 62.542 61.300 0.313 0.000 1.334 77 I CB -0.422 37.660 38.000 0.138 0.000 1.040 77 I HN 0.243 nan 8.210 nan 0.000 0.405 78 N N 0.025 118.778 118.700 0.088 0.000 2.166 78 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 78 N C 1.798 177.344 175.510 0.062 0.000 1.019 78 N CA 1.368 54.435 53.050 0.029 0.000 0.856 78 N CB -0.478 37.955 38.487 -0.089 0.000 0.993 78 N HN 0.308 nan 8.380 nan 0.000 0.426 79 Y N 0.882 121.201 120.300 0.033 0.000 2.181 79 Y HA -0.072 4.477 4.550 -0.001 0.000 0.288 79 Y C 2.171 178.063 175.900 -0.013 0.000 1.146 79 Y CA 0.419 58.519 58.100 -0.000 0.000 1.164 79 Y CB -0.745 37.719 38.460 0.007 0.000 0.982 79 Y HN 0.008 nan 8.280 nan 0.000 0.515 80 L N -0.209 121.112 121.223 0.162 0.000 2.093 80 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 80 L C 2.040 178.868 176.870 -0.070 0.000 1.085 80 L CA 1.440 56.249 54.840 -0.051 0.000 0.755 80 L CB -0.785 41.082 42.059 -0.321 0.000 0.904 80 L HN 0.174 nan 8.230 nan 0.000 0.435 81 I N -0.556 120.035 120.570 0.034 0.000 2.202 81 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 81 I C 2.547 178.729 176.117 0.108 0.000 1.091 81 I CA 1.458 62.818 61.300 0.100 0.000 1.368 81 I CB -0.354 37.744 38.000 0.164 0.000 1.058 81 I HN 0.293 nan 8.210 nan 0.000 0.410 82 K N 1.380 121.826 120.400 0.077 0.000 2.032 82 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 82 K C 2.197 178.829 176.600 0.052 0.000 1.048 82 K CA 1.674 57.989 56.287 0.047 0.000 0.927 82 K CB -0.148 32.355 32.500 0.005 0.000 0.712 82 K HN 0.290 nan 8.250 nan 0.000 0.441 83 A N 0.622 123.471 122.820 0.048 0.000 1.883 83 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 83 A C 1.999 179.590 177.584 0.011 0.000 1.186 83 A CA 2.063 54.112 52.037 0.020 0.000 0.624 83 A CB -1.021 17.976 19.000 -0.004 0.000 0.822 83 A HN 0.651 nan 8.150 nan 0.000 0.444 84 H N -0.263 118.768 119.070 -0.065 0.000 2.319 84 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 84 H C 2.236 177.560 175.328 -0.008 0.000 1.092 84 H CA 2.248 58.254 56.048 -0.070 0.000 1.302 84 H CB -0.096 29.623 29.762 -0.072 0.000 1.373 84 H HN 0.446 nan 8.280 nan 0.000 0.497 85 R N -0.579 119.905 120.500 -0.027 0.000 2.090 85 R HA -0.024 4.315 4.340 -0.001 0.000 0.228 85 R C 2.505 178.796 176.300 -0.016 0.000 1.110 85 R CA 1.119 57.199 56.100 -0.033 0.000 0.973 85 R CB -0.147 30.207 30.300 0.090 0.000 0.869 85 R HN 0.194 nan 8.270 nan 0.000 0.440 86 V N 1.522 121.457 119.914 0.034 0.000 2.343 86 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 86 V C 2.225 178.338 176.094 0.030 0.000 1.051 86 V CA 1.708 64.053 62.300 0.075 0.000 1.036 86 V CB -0.350 31.553 31.823 0.133 0.000 0.654 86 V HN 0.253 nan 8.190 nan 0.000 0.451 87 I N -0.332 120.227 120.570 -0.019 0.000 2.286 87 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 87 I C 2.536 178.634 176.117 -0.031 0.000 1.115 87 I CA 1.505 62.795 61.300 -0.017 0.000 1.392 87 I CB -0.336 37.608 38.000 -0.093 0.000 1.065 87 I HN 0.375 nan 8.210 nan 0.000 0.418 88 E N 0.728 120.858 120.200 -0.118 0.000 2.085 88 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 88 E C 2.308 178.883 176.600 -0.042 0.000 0.994 88 E CA 1.342 57.679 56.400 -0.105 0.000 0.801 88 E CB -0.066 29.529 29.700 -0.175 0.000 0.743 88 E HN 0.506 nan 8.360 nan 0.000 0.453 89 I N 0.659 121.215 120.570 -0.024 0.000 2.179 89 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 89 I C 2.543 178.675 176.117 0.024 0.000 1.088 89 I CA 0.575 61.874 61.300 -0.001 0.000 1.357 89 I CB -0.205 37.805 38.000 0.018 0.000 1.051 89 I HN 0.168 nan 8.210 nan 0.000 0.409 90 L N 0.941 122.193 121.223 0.048 0.000 2.012 90 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 90 L C 2.316 179.228 176.870 0.070 0.000 1.073 90 L CA 1.867 56.750 54.840 0.071 0.000 0.748 90 L CB -0.506 41.608 42.059 0.093 0.000 0.891 90 L HN 0.128 nan 8.230 nan 0.000 0.431 91 L N -1.609 119.661 121.223 0.077 0.000 2.046 91 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 91 L C 2.476 179.389 176.870 0.070 0.000 1.077 91 L CA 1.209 56.109 54.840 0.101 0.000 0.747 91 L CB -0.752 41.392 42.059 0.141 0.000 0.896 91 L HN 0.151 nan 8.230 nan 0.000 0.432 92 V N 0.169 120.104 119.914 0.035 0.000 2.358 92 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 92 V C 2.092 178.198 176.094 0.021 0.000 1.047 92 V CA 1.731 64.041 62.300 0.016 0.000 1.035 92 V CB -0.671 31.141 31.823 -0.020 0.000 0.658 92 V HN 0.489 nan 8.190 nan 0.000 0.452 93 N N 0.583 119.297 118.700 0.024 0.000 2.381 93 N HA -0.075 4.664 4.740 -0.001 0.000 0.182 93 N C 1.547 177.077 175.510 0.033 0.000 1.025 93 N CA 1.517 54.581 53.050 0.024 0.000 0.888 93 N CB -0.334 38.169 38.487 0.027 0.000 0.965 93 N HN 0.749 nan 8.380 nan 0.000 0.438 94 I N -4.441 116.156 120.570 0.045 0.000 3.883 94 I HA 0.379 4.549 4.170 -0.001 0.000 0.326 94 I C 0.739 176.882 176.117 0.044 0.000 1.283 94 I CA 0.177 61.504 61.300 0.045 0.000 1.161 94 I CB 0.041 38.071 38.000 0.051 0.000 1.012 94 I HN 0.009 nan 8.210 nan 0.000 0.421 95 G N 2.124 110.950 108.800 0.043 0.000 2.141 95 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.164 95 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.164 95 G C -0.222 174.708 174.900 0.050 0.000 1.009 95 G CA -0.299 44.824 45.100 0.039 0.000 0.677 95 G HN 0.382 nan 8.290 nan 0.000 0.508 96 I N 1.397 122.005 120.570 0.064 0.000 2.336 96 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 96 I C 0.680 176.820 176.117 0.038 0.000 0.991 96 I CA -0.727 60.619 61.300 0.076 0.000 1.227 96 I CB 1.247 39.333 38.000 0.144 0.000 1.366 96 I HN 0.256 nan 8.210 nan 0.000 0.466 97 D N 5.110 125.522 120.400 0.020 0.000 2.601 97 D HA -0.134 4.505 4.640 -0.001 0.000 0.229 97 D C 1.314 177.617 176.300 0.004 0.000 1.140 97 D CA 0.479 54.482 54.000 0.005 0.000 0.862 97 D CB 0.920 41.717 40.800 -0.006 0.000 1.192 97 D HN 0.626 nan 8.370 nan 0.000 0.480 98 K N 2.025 122.431 120.400 0.010 0.000 2.148 98 K HA -0.226 4.093 4.320 -0.001 0.000 0.204 98 K C 1.741 178.424 176.600 0.138 0.000 1.050 98 K CA 0.813 57.112 56.287 0.019 0.000 0.942 98 K CB -0.071 32.392 32.500 -0.062 0.000 0.724 98 K HN 0.348 nan 8.250 nan 0.000 0.446 99 Q N 1.554 121.418 119.800 0.107 0.000 2.079 99 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 99 Q C 1.748 177.746 176.000 -0.004 0.000 0.974 99 Q CA 2.381 58.235 55.803 0.085 0.000 0.840 99 Q CB -0.595 28.166 28.738 0.038 0.000 0.898 99 Q HN 0.413 nan 8.270 nan 0.000 0.430 100 T N 0.372 114.876 114.554 -0.084 0.000 2.867 100 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 100 T C 1.721 176.250 174.700 -0.285 0.000 1.057 100 T CA 1.131 63.065 62.100 -0.276 0.000 1.136 100 T CB -0.519 68.140 68.868 -0.347 0.000 0.874 100 T HN 0.442 nan 8.240 nan 0.000 0.466 101 A N 0.588 123.370 122.820 -0.064 0.000 1.902 101 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 101 A C 2.712 180.341 177.584 0.076 0.000 1.181 101 A CA 1.584 53.654 52.037 0.055 0.000 0.623 101 A CB -1.455 17.574 19.000 0.048 0.000 0.818 101 A HN 0.612 nan 8.150 nan 0.000 0.443 102 C N -0.342 119.024 119.300 0.110 0.000 2.436 102 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 102 C C 2.652 177.749 174.990 0.178 0.000 1.241 102 C CA 1.629 60.761 59.018 0.189 0.000 1.721 102 C CB -1.342 26.530 27.740 0.220 0.000 2.043 102 C HN 0.720 nan 8.230 nan 0.000 0.472 103 E N -1.157 119.089 120.200 0.076 0.000 2.051 103 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 103 E C 2.054 178.760 176.600 0.177 0.000 0.991 103 E CA 1.623 58.066 56.400 0.072 0.000 0.799 103 E CB -0.311 29.375 29.700 -0.024 0.000 0.748 103 E HN 0.713 nan 8.360 nan 0.000 0.449 104 Y N 0.654 121.024 120.300 0.115 0.000 2.181 104 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 104 Y C 2.764 178.710 175.900 0.075 0.000 1.146 104 Y CA 0.859 59.057 58.100 0.163 0.000 1.164 104 Y CB -1.017 37.569 38.460 0.209 0.000 0.982 104 Y HN -0.002 nan 8.280 nan 0.000 0.515 105 S N -0.084 115.684 115.700 0.113 0.000 2.370 105 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 105 S C 2.004 176.507 174.600 -0.160 0.000 1.033 105 S CA 1.527 59.580 58.200 -0.245 0.000 1.011 105 S CB -0.201 62.871 63.200 -0.213 0.000 0.852 105 S HN 0.446 nan 8.310 nan 0.000 0.457 106 K N 0.350 120.817 120.400 0.112 0.000 2.281 106 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 106 K C 2.232 178.925 176.600 0.155 0.000 1.046 106 K CA 1.233 57.583 56.287 0.105 0.000 0.938 106 K CB -0.124 32.422 32.500 0.078 0.000 0.737 106 K HN 0.548 nan 8.250 nan 0.000 0.458 107 Q N -0.692 119.209 119.800 0.167 0.000 2.331 107 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 107 Q C 1.074 177.252 176.000 0.296 0.000 0.944 107 Q CA 0.997 56.969 55.803 0.283 0.000 0.892 107 Q CB 0.255 29.184 28.738 0.319 0.000 0.983 107 Q HN 0.511 nan 8.270 nan 0.000 0.482 108 F N -2.488 117.489 119.950 0.046 0.000 2.915 108 F HA 0.285 4.812 4.527 -0.000 0.000 0.347 108 F C 0.822 176.503 175.800 -0.199 0.000 1.104 108 F CA -0.318 57.579 58.000 -0.172 0.000 1.126 108 F CB -0.017 38.907 39.000 -0.127 0.000 1.145 108 F HN -0.143 nan 8.300 nan 0.000 0.541 109 D N 1.671 121.821 120.400 -0.417 0.000 2.123 109 D HA -0.305 4.335 4.640 -0.001 0.000 0.196 109 D C 1.850 178.091 176.300 -0.098 0.000 0.992 109 D CA 2.208 56.055 54.000 -0.255 0.000 0.833 109 D CB -1.486 39.222 40.800 -0.152 0.000 0.954 109 D HN 0.646 nan 8.370 nan 0.000 0.455 110 Y N -0.269 119.973 120.300 -0.097 0.000 2.639 110 Y HA 0.223 4.773 4.550 -0.001 0.000 0.297 110 Y C 1.833 177.718 175.900 -0.025 0.000 1.151 110 Y CA 0.200 58.255 58.100 -0.075 0.000 1.335 110 Y CB -0.462 37.947 38.460 -0.085 0.000 0.994 110 Y HN -0.034 nan 8.280 nan 0.000 0.548 111 L N 0.188 121.107 121.223 -0.506 0.000 2.477 111 L HA 0.171 4.510 4.340 -0.001 0.000 0.220 111 L C 0.066 176.858 176.870 -0.131 0.000 1.106 111 L CA -0.194 54.446 54.840 -0.333 0.000 0.851 111 L CB 0.026 41.857 42.059 -0.380 0.000 0.994 111 L HN 0.115 nan 8.230 nan 0.000 0.462 112 I N 0.911 121.435 120.570 -0.078 0.000 2.471 112 I HA 0.130 4.299 4.170 -0.001 0.000 0.286 112 I C -1.844 174.238 176.117 -0.059 0.000 1.079 112 I CA -1.611 59.669 61.300 -0.033 0.000 1.398 112 I CB -0.204 37.809 38.000 0.023 0.000 1.403 112 I HN -0.204 nan 8.210 nan 0.000 0.530 113 P HA -0.031 nan 4.420 nan 0.000 0.267 113 P C 0.835 178.072 177.300 -0.105 0.000 1.201 113 P CA -0.106 62.946 63.100 -0.081 0.000 0.775 113 P CB 0.602 32.265 31.700 -0.063 0.000 0.854 114 E N 1.309 121.411 120.200 -0.163 0.000 2.085 114 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 114 E C 1.603 178.136 176.600 -0.112 0.000 0.994 114 E CA 1.320 57.588 56.400 -0.220 0.000 0.801 114 E CB 0.047 29.554 29.700 -0.322 0.000 0.743 114 E HN 0.545 nan 8.360 nan 0.000 0.453 115 E N 0.262 120.415 120.200 -0.077 0.000 2.038 115 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 115 E C 2.206 178.792 176.600 -0.023 0.000 1.000 115 E CA 1.367 57.744 56.400 -0.039 0.000 0.803 115 E CB -0.124 29.557 29.700 -0.033 0.000 0.750 115 E HN 0.311 nan 8.360 nan 0.000 0.448 116 I N 0.989 121.542 120.570 -0.030 0.000 2.208 116 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 116 I C 2.301 178.422 176.117 0.008 0.000 1.097 116 I CA 0.613 61.903 61.300 -0.017 0.000 1.363 116 I CB -0.202 37.786 38.000 -0.020 0.000 1.051 116 I HN 0.253 nan 8.210 nan 0.000 0.413 117 I N 0.555 121.124 120.570 -0.001 0.000 2.226 117 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 117 I C 2.138 178.294 176.117 0.065 0.000 1.100 117 I CA 1.658 62.973 61.300 0.024 0.000 1.374 117 I CB -1.291 36.702 38.000 -0.010 0.000 1.057 117 I HN 0.268 nan 8.210 nan 0.000 0.413 118 D N 0.866 121.292 120.400 0.043 0.000 2.097 118 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 118 D C 2.208 178.601 176.300 0.155 0.000 0.984 118 D CA 1.093 55.145 54.000 0.088 0.000 0.826 118 D CB -0.096 40.735 40.800 0.051 0.000 0.973 118 D HN 0.307 nan 8.370 nan 0.000 0.460 119 K N 0.030 120.489 120.400 0.098 0.000 2.097 119 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 119 K C 1.999 178.678 176.600 0.131 0.000 1.050 119 K CA 0.289 56.635 56.287 0.098 0.000 0.938 119 K CB -0.076 32.447 32.500 0.040 0.000 0.718 119 K HN 0.019 nan 8.250 nan 0.000 0.442 120 L N 0.382 121.677 121.223 0.120 0.000 2.056 120 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 120 L C 2.113 179.114 176.870 0.218 0.000 1.078 120 L CA 1.575 56.503 54.840 0.147 0.000 0.749 120 L CB -0.755 41.365 42.059 0.102 0.000 0.901 120 L HN 0.153 nan 8.230 nan 0.000 0.433 121 Y N 0.850 121.196 120.300 0.077 0.000 2.069 121 Y HA -0.351 4.198 4.550 -0.001 0.000 0.278 121 Y C 2.419 178.362 175.900 0.072 0.000 1.175 121 Y CA 2.389 60.528 58.100 0.065 0.000 1.134 121 Y CB -0.509 37.981 38.460 0.050 0.000 0.965 121 Y HN 0.372 nan 8.280 nan 0.000 0.498 122 N N -0.781 117.982 118.700 0.105 0.000 2.120 122 N HA -0.238 4.501 4.740 -0.001 0.000 0.188 122 N C 1.773 177.288 175.510 0.008 0.000 1.024 122 N CA 1.674 54.719 53.050 -0.007 0.000 0.852 122 N CB -1.058 37.489 38.487 0.100 0.000 1.003 122 N HN 0.529 nan 8.380 nan 0.000 0.424 123 Y N 1.377 121.660 120.300 -0.028 0.000 2.274 123 Y HA -0.005 4.543 4.550 -0.002 0.000 0.290 123 Y C 1.845 177.719 175.900 -0.044 0.000 1.145 123 Y CA 1.132 59.217 58.100 -0.024 0.000 1.203 123 Y CB -0.176 38.284 38.460 0.000 0.000 0.984 123 Y HN -0.007 nan 8.280 nan 0.000 0.533 124 L N -0.831 120.391 121.223 -0.001 0.000 2.591 124 L HA 0.211 4.551 4.340 -0.001 0.000 0.228 124 L C 1.359 178.137 176.870 -0.153 0.000 1.133 124 L CA 0.620 55.415 54.840 -0.076 0.000 0.880 124 L CB -0.487 41.573 42.059 0.001 0.000 1.033 124 L HN 0.396 nan 8.230 nan 0.000 0.450 125 G N 0.690 109.370 108.800 -0.200 0.000 2.165 125 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.226 125 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.226 125 G C 0.317 175.050 174.900 -0.278 0.000 1.035 125 G CA -0.049 44.931 45.100 -0.201 0.000 0.744 125 G HN 0.394 nan 8.290 nan 0.000 0.501 126 K N -1.337 118.745 120.400 -0.530 0.000 3.278 126 K HA -0.172 4.147 4.320 -0.001 0.000 0.270 126 K C -1.652 174.681 176.600 -0.446 0.000 0.955 126 K CA 0.827 56.562 56.287 -0.920 0.000 0.723 126 K CB -1.305 30.873 32.500 -0.536 0.000 1.382 126 K HN 0.607 nan 8.250 nan 0.000 0.461 127 P HA -0.023 nan 4.420 nan 0.000 0.267 127 P C 0.121 177.452 177.300 0.051 0.000 1.200 127 P CA 0.103 63.175 63.100 -0.047 0.000 0.772 127 P CB 1.281 32.984 31.700 0.006 0.000 0.855 128 S N 0.594 116.325 115.700 0.051 0.000 2.497 128 S HA 0.145 4.614 4.470 -0.001 0.000 0.218 128 S C -0.119 174.296 174.600 -0.309 0.000 1.023 128 S CA 0.476 58.630 58.200 -0.078 0.000 0.913 128 S CB -0.232 62.947 63.200 -0.035 0.000 0.800 128 S HN 0.492 nan 8.310 nan 0.000 0.505 129 Y N 0.038 120.373 120.300 0.059 0.000 2.534 129 Y HA 0.422 4.971 4.550 -0.001 0.000 0.345 129 Y C 0.343 176.264 175.900 0.036 0.000 1.031 129 Y CA -1.734 56.397 58.100 0.052 0.000 1.022 129 Y CB 0.707 39.189 38.460 0.037 0.000 1.292 129 Y HN 0.178 nan 8.280 nan 0.000 0.459 130 C N 0.718 120.137 119.300 0.198 0.000 2.470 130 C HA 0.398 4.857 4.460 -0.001 0.000 0.350 130 C C -1.368 173.629 174.990 0.012 0.000 1.341 130 C CA -1.637 57.431 59.018 0.085 0.000 2.440 130 C CB 0.952 28.749 27.740 0.095 0.000 2.295 130 C HN 0.718 nan 8.230 nan 0.000 0.645 131 P HA -0.054 nan 4.420 nan 0.000 0.225 131 P C 0.487 177.628 177.300 -0.266 0.000 1.148 131 P CA 1.585 64.548 63.100 -0.228 0.000 0.779 131 P CB -0.382 31.129 31.700 -0.315 0.000 0.780 132 H N -1.848 117.258 119.070 0.059 0.000 2.536 132 H HA 0.370 4.925 4.556 -0.001 0.000 0.276 132 H C 1.419 176.785 175.328 0.064 0.000 1.019 132 H CA 0.389 56.471 56.048 0.057 0.000 1.159 132 H CB -0.575 29.229 29.762 0.070 0.000 1.373 132 H HN 0.059 nan 8.280 nan 0.000 0.584 133 G N 0.848 109.722 108.800 0.123 0.000 2.176 133 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 133 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 133 G C -0.143 174.909 174.900 0.254 0.000 1.024 133 G CA 0.029 45.185 45.100 0.093 0.000 0.755 133 G HN 0.315 nan 8.290 nan 0.000 0.507 134 L N -0.341 121.077 121.223 0.324 0.000 2.325 134 L HA 0.552 4.891 4.340 -0.001 0.000 0.278 134 L C 0.724 177.765 176.870 0.285 0.000 1.023 134 L CA -0.951 54.076 54.840 0.312 0.000 0.811 134 L CB 1.614 43.809 42.059 0.227 0.000 1.249 134 L HN 0.191 nan 8.230 nan 0.000 0.431 135 E N 2.143 122.429 120.200 0.143 0.000 2.360 135 E HA 0.244 4.593 4.350 -0.001 0.000 0.269 135 E C -0.851 175.689 176.600 -0.100 0.000 1.022 135 E CA -0.201 56.081 56.400 -0.196 0.000 0.887 135 E CB 0.821 30.409 29.700 -0.187 0.000 0.990 135 E HN 0.346 nan 8.360 nan 0.000 0.426 136 I N 6.801 127.281 120.570 -0.150 0.000 2.315 136 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 136 I C -1.927 174.153 176.117 -0.061 0.000 1.006 136 I CA -2.199 59.080 61.300 -0.034 0.000 1.265 136 I CB 0.939 38.972 38.000 0.054 0.000 1.387 136 I HN 0.366 nan 8.210 nan 0.000 0.475 137 P HA 0.110 nan 4.420 nan 0.000 0.269 137 P C 0.017 177.225 177.300 -0.154 0.000 1.217 137 P CA -0.211 62.837 63.100 -0.087 0.000 0.783 137 P CB 0.577 32.234 31.700 -0.070 0.000 0.898 138 L N 0.000 121.148 121.223 -0.125 0.000 2.949 138 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 138 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 138 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502