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 3izb_1_O DATA FIRST_RESID 31 DATA SEQUENCE ESVIEQIVKY ARKGLTPSQI GVLLRDAHGV TQARVITGNK IMRILKSNGL DATA SEQUENCE APEIPEDLYY LIKKAVSVRK HLERNRKDKD AKFRLILIES RIHRLARYYR DATA SEQUENCE TVAVLPPNWK YESATASALV N 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.579 176.600 -0.035 0.000 1.382 31 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 31 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 32 S N 0.451 116.133 115.700 -0.030 0.000 2.356 32 S HA -0.105 4.364 4.470 -0.000 0.000 0.223 32 S C 1.951 176.522 174.600 -0.047 0.000 1.032 32 S CA 1.812 59.993 58.200 -0.032 0.000 1.005 32 S CB -0.190 62.997 63.200 -0.022 0.000 0.867 32 S HN 0.212 nan 8.310 nan 0.000 0.449 33 V N 1.695 121.580 119.914 -0.048 0.000 2.358 33 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 33 V C 2.333 178.361 176.094 -0.110 0.000 1.047 33 V CA 1.474 63.734 62.300 -0.066 0.000 1.035 33 V CB -0.780 31.015 31.823 -0.046 0.000 0.658 33 V HN 0.407 nan 8.190 nan 0.000 0.452 34 I N 0.353 120.868 120.570 -0.092 0.000 2.286 34 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 34 I C 2.480 178.521 176.117 -0.127 0.000 1.115 34 I CA 1.434 62.671 61.300 -0.104 0.000 1.392 34 I CB -0.730 37.232 38.000 -0.063 0.000 1.065 34 I HN 0.317 nan 8.210 nan 0.000 0.418 35 E N 0.667 120.806 120.200 -0.101 0.000 2.077 35 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 35 E C 2.167 178.692 176.600 -0.125 0.000 0.989 35 E CA 1.532 57.877 56.400 -0.091 0.000 0.800 35 E CB -0.151 29.513 29.700 -0.061 0.000 0.746 35 E HN 0.541 nan 8.360 nan 0.000 0.452 36 Q N -0.353 119.350 119.800 -0.162 0.000 2.172 36 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 36 Q C 2.285 177.984 176.000 -0.501 0.000 0.964 36 Q CA 1.267 56.943 55.803 -0.211 0.000 0.855 36 Q CB -0.087 28.567 28.738 -0.140 0.000 0.918 36 Q HN 0.356 nan 8.270 nan 0.000 0.444 37 I N -0.074 120.102 120.570 -0.658 0.000 2.208 37 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 37 I C 1.955 177.762 176.117 -0.517 0.000 1.097 37 I CA 1.016 61.718 61.300 -0.995 0.000 1.363 37 I CB -0.289 37.405 38.000 -0.509 0.000 1.051 37 I HN 0.073 nan 8.210 nan 0.000 0.413 38 V N 0.386 120.161 119.914 -0.230 0.000 2.427 38 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 38 V C 2.332 178.420 176.094 -0.010 0.000 1.051 38 V CA 1.613 63.867 62.300 -0.077 0.000 1.048 38 V CB -0.606 31.184 31.823 -0.055 0.000 0.666 38 V HN 0.299 nan 8.190 nan 0.000 0.456 39 K N -0.366 120.015 120.400 -0.030 0.000 2.217 39 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 39 K C 1.378 178.066 176.600 0.147 0.000 1.051 39 K CA 0.743 57.053 56.287 0.038 0.000 0.952 39 K CB -0.274 32.231 32.500 0.009 0.000 0.736 39 K HN 0.733 nan 8.250 nan 0.000 0.453 40 Y N -1.425 118.874 120.300 -0.002 0.000 3.052 40 Y HA 0.702 5.252 4.550 -0.000 0.000 0.468 40 Y C 0.267 176.165 175.900 -0.003 0.000 1.283 40 Y CA -1.680 56.419 58.100 -0.003 0.000 1.807 40 Y CB -0.695 37.764 38.460 -0.003 0.000 1.580 40 Y HN -0.151 nan 8.280 nan 0.000 0.782 41 A N -0.327 122.362 122.820 -0.218 0.000 2.568 41 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 41 A C -1.334 175.715 177.584 -0.892 0.000 1.159 41 A CA -1.069 50.786 52.037 -0.302 0.000 0.679 41 A CB 1.589 20.493 19.000 -0.160 0.000 1.285 41 A HN 0.619 nan 8.150 nan 0.000 0.428 42 R N 1.225 121.413 120.500 -0.519 0.000 2.534 42 R HA 0.345 4.685 4.340 -0.000 0.000 0.301 42 R C -0.501 175.642 176.300 -0.262 0.000 0.961 42 R CA -0.618 55.198 56.100 -0.473 0.000 0.871 42 R CB 1.400 31.637 30.300 -0.106 0.000 1.170 42 R HN 0.945 nan 8.270 nan 0.000 0.446 43 K N 1.469 121.750 120.400 -0.198 0.000 2.450 43 K HA -0.338 3.982 4.320 -0.000 0.000 0.248 43 K C 0.676 177.242 176.600 -0.057 0.000 1.056 43 K CA 1.959 58.208 56.287 -0.064 0.000 1.120 43 K CB -0.053 32.464 32.500 0.029 0.000 0.717 43 K HN 0.916 nan 8.250 nan 0.000 0.433 44 G N 2.982 111.756 108.800 -0.042 0.000 2.900 44 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.223 44 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.223 44 G C 0.901 175.766 174.900 -0.057 0.000 1.293 44 G CA 0.395 45.471 45.100 -0.040 0.000 0.792 44 G HN 0.510 nan 8.290 nan 0.000 0.527 45 L N 0.213 121.383 121.223 -0.090 0.000 2.072 45 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 45 L C 3.045 179.858 176.870 -0.094 0.000 1.079 45 L CA 1.991 56.774 54.840 -0.094 0.000 0.752 45 L CB -0.771 41.214 42.059 -0.122 0.000 0.906 45 L HN 0.461 nan 8.230 nan 0.000 0.436 46 T N 0.168 114.649 114.554 -0.122 0.000 2.746 46 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 46 T C -0.538 174.134 174.700 -0.047 0.000 1.039 46 T CA 1.185 63.228 62.100 -0.094 0.000 1.142 46 T CB -0.655 68.143 68.868 -0.117 0.000 0.866 46 T HN 0.150 nan 8.240 nan 0.000 0.444 47 P HA -0.023 nan 4.420 nan 0.000 0.215 47 P C 1.632 178.918 177.300 -0.023 0.000 1.153 47 P CA 1.202 64.290 63.100 -0.020 0.000 0.853 47 P CB -0.222 31.470 31.700 -0.013 0.000 0.788 48 S N -0.156 115.526 115.700 -0.029 0.000 2.387 48 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 48 S C 2.086 176.669 174.600 -0.027 0.000 1.026 48 S CA 1.015 59.199 58.200 -0.026 0.000 0.972 48 S CB -0.781 62.402 63.200 -0.029 0.000 0.814 48 S HN 0.306 nan 8.310 nan 0.000 0.477 49 Q N 0.571 120.351 119.800 -0.034 0.000 2.079 49 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 49 Q C 2.118 178.102 176.000 -0.026 0.000 0.974 49 Q CA 1.218 57.002 55.803 -0.031 0.000 0.840 49 Q CB -0.309 28.406 28.738 -0.038 0.000 0.898 49 Q HN 0.520 nan 8.270 nan 0.000 0.430 50 I N -0.034 120.521 120.570 -0.025 0.000 2.286 50 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 50 I C 2.308 178.411 176.117 -0.023 0.000 1.104 50 I CA 0.967 62.252 61.300 -0.024 0.000 1.397 50 I CB -0.526 37.462 38.000 -0.019 0.000 1.072 50 I HN 0.271 nan 8.210 nan 0.000 0.417 51 G N 0.615 109.404 108.800 -0.019 0.000 2.450 51 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 51 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 51 G C 1.686 176.577 174.900 -0.015 0.000 1.130 51 G CA 0.914 46.006 45.100 -0.014 0.000 0.760 51 G HN 0.249 nan 8.290 nan 0.000 0.557 52 V N 0.396 120.300 119.914 -0.017 0.000 2.307 52 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 52 V C 2.661 178.744 176.094 -0.019 0.000 1.045 52 V CA 1.498 63.788 62.300 -0.016 0.000 1.024 52 V CB -0.432 31.382 31.823 -0.016 0.000 0.651 52 V HN 0.329 nan 8.190 nan 0.000 0.449 53 L N -0.779 120.429 121.223 -0.025 0.000 2.093 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 53 L C 2.137 178.984 176.870 -0.039 0.000 1.085 53 L CA 1.658 56.478 54.840 -0.032 0.000 0.755 53 L CB -0.375 41.661 42.059 -0.039 0.000 0.904 53 L HN 0.173 nan 8.230 nan 0.000 0.435 54 L N -0.951 120.249 121.223 -0.039 0.000 2.083 54 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 54 L C 2.606 179.470 176.870 -0.011 0.000 1.083 54 L CA 1.351 56.169 54.840 -0.038 0.000 0.752 54 L CB -0.750 41.290 42.059 -0.033 0.000 0.899 54 L HN 0.173 nan 8.230 nan 0.000 0.433 55 R N -0.051 120.446 120.500 -0.006 0.000 2.148 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 55 R C 1.773 178.074 176.300 0.001 0.000 1.088 55 R CA 0.888 56.989 56.100 0.002 0.000 0.985 55 R CB -0.644 29.656 30.300 -0.001 0.000 0.880 55 R HN 0.349 nan 8.270 nan 0.000 0.451 56 D N -0.169 120.228 120.400 -0.005 0.000 2.092 56 D HA -0.037 4.603 4.640 -0.000 0.000 0.193 56 D C -0.130 176.170 176.300 0.000 0.000 0.994 56 D CA 1.837 55.834 54.000 -0.005 0.000 0.828 56 D CB 0.022 40.816 40.800 -0.011 0.000 0.963 56 D HN 0.233 nan 8.370 nan 0.000 0.450 57 A N -1.068 121.752 122.820 -0.001 0.000 2.483 57 A HA 0.352 4.672 4.320 -0.000 0.000 0.315 57 A C 0.014 177.605 177.584 0.011 0.000 1.027 57 A CA -0.232 51.814 52.037 0.015 0.000 0.996 57 A CB 0.015 19.025 19.000 0.016 0.000 1.288 57 A HN 0.203 nan 8.150 nan 0.000 0.371 58 H N 1.783 120.812 119.070 -0.069 0.000 1.452 58 H HA -0.084 4.472 4.556 -0.000 0.000 0.090 58 H C 1.422 176.681 175.328 -0.114 0.000 1.173 58 H CA 3.298 59.285 56.048 -0.101 0.000 1.901 58 H CB -0.194 29.474 29.762 -0.157 0.000 2.257 58 H HN 2.791 nan 8.280 nan 0.000 0.961 59 G N -0.965 107.250 108.800 -0.974 0.000 2.368 59 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.290 59 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.290 59 G C 1.084 175.680 174.900 -0.507 0.000 1.098 59 G CA 1.071 45.805 45.100 -0.609 0.000 1.073 59 G HN 1.138 nan 8.290 nan 0.000 0.511 60 V N 0.352 119.880 119.914 -0.644 0.000 2.287 60 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 60 V C 2.737 178.728 176.094 -0.171 0.000 1.053 60 V CA 3.651 65.765 62.300 -0.310 0.000 1.027 60 V CB -0.401 31.293 31.823 -0.215 0.000 0.646 60 V HN 0.868 nan 8.190 nan 0.000 0.447 61 T N -0.899 113.568 114.554 -0.146 0.000 2.788 61 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 61 T C 1.895 176.554 174.700 -0.069 0.000 1.044 61 T CA 2.327 64.382 62.100 -0.075 0.000 1.139 61 T CB -0.278 68.565 68.868 -0.041 0.000 0.867 61 T HN 0.793 nan 8.240 nan 0.000 0.454 62 Q N -0.101 119.643 119.800 -0.094 0.000 2.050 62 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 62 Q C 2.425 178.389 176.000 -0.059 0.000 0.980 62 Q CA 1.632 57.393 55.803 -0.070 0.000 0.840 62 Q CB -0.454 28.231 28.738 -0.088 0.000 0.898 62 Q HN 0.589 nan 8.270 nan 0.000 0.424 63 A N 0.511 123.286 122.820 -0.075 0.000 1.969 63 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 63 A C 2.025 179.587 177.584 -0.037 0.000 1.169 63 A CA 1.240 53.242 52.037 -0.058 0.000 0.635 63 A CB -0.321 18.637 19.000 -0.070 0.000 0.810 63 A HN 0.237 nan 8.150 nan 0.000 0.445 64 R N -0.249 120.229 120.500 -0.037 0.000 2.090 64 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 64 R C 1.121 177.412 176.300 -0.016 0.000 1.110 64 R CA 1.249 57.334 56.100 -0.025 0.000 0.973 64 R CB -0.971 29.304 30.300 -0.042 0.000 0.869 64 R HN 0.437 nan 8.270 nan 0.000 0.440 65 V N 0.976 120.879 119.914 -0.019 0.000 2.135 65 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 65 V C 0.533 176.620 176.094 -0.012 0.000 1.607 65 V CA -0.486 61.807 62.300 -0.012 0.000 1.585 65 V CB -1.689 30.127 31.823 -0.010 0.000 1.470 65 V HN 0.148 nan 8.190 nan 0.000 0.513 66 I N -1.661 118.903 120.570 -0.011 0.000 3.600 66 I HA 0.889 5.059 4.170 -0.000 0.000 0.302 66 I C 1.024 177.138 176.117 -0.006 0.000 1.175 66 I CA -0.289 61.005 61.300 -0.010 0.000 1.059 66 I CB 1.500 39.491 38.000 -0.015 0.000 1.359 66 I HN 0.398 nan 8.210 nan 0.000 0.468 67 T N -1.518 113.032 114.554 -0.006 0.000 13.851 67 T HA -0.200 4.150 4.350 -0.000 0.000 0.419 67 T C 1.338 176.038 174.700 0.000 0.000 1.441 67 T CA 1.352 63.450 62.100 -0.004 0.000 2.343 67 T CB -2.437 66.427 68.868 -0.006 0.000 2.775 67 T HN 2.900 nan 8.240 nan 0.000 0.418 68 G N 1.577 110.381 108.800 0.005 0.000 2.165 68 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.144 68 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.144 68 G C 0.261 175.172 174.900 0.018 0.000 1.049 68 G CA 0.833 45.939 45.100 0.011 0.000 0.741 68 G HN 1.023 nan 8.290 nan 0.000 0.493 69 N N 0.520 119.230 118.700 0.016 0.000 2.133 69 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 69 N C 2.175 177.704 175.510 0.032 0.000 1.012 69 N CA 2.071 55.133 53.050 0.019 0.000 0.871 69 N CB -0.043 38.452 38.487 0.013 0.000 1.011 69 N HN 0.549 nan 8.380 nan 0.000 0.435 70 K N 0.194 120.618 120.400 0.039 0.000 2.057 70 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 70 K C 1.940 178.597 176.600 0.096 0.000 1.049 70 K CA 0.981 57.299 56.287 0.052 0.000 0.931 70 K CB -0.275 32.253 32.500 0.046 0.000 0.714 70 K HN 0.343 nan 8.250 nan 0.000 0.440 71 I N 0.012 120.643 120.570 0.103 0.000 2.179 71 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 71 I C 1.964 178.150 176.117 0.116 0.000 1.088 71 I CA 1.044 62.424 61.300 0.134 0.000 1.357 71 I CB -0.404 37.626 38.000 0.049 0.000 1.051 71 I HN 0.124 nan 8.210 nan 0.000 0.409 72 M N 0.300 119.937 119.600 0.061 0.000 2.374 72 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 72 M C 2.316 178.645 176.300 0.049 0.000 1.067 72 M CA 1.310 56.636 55.300 0.042 0.000 1.103 72 M CB -1.273 31.337 32.600 0.017 0.000 1.402 72 M HN 0.225 nan 8.290 nan 0.000 0.444 73 R N 0.346 120.877 120.500 0.053 0.000 2.120 73 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 73 R C 1.973 178.295 176.300 0.037 0.000 1.123 73 R CA 1.125 57.246 56.100 0.035 0.000 0.975 73 R CB -0.256 30.061 30.300 0.028 0.000 0.866 73 R HN 0.181 nan 8.270 nan 0.000 0.446 74 I N 0.644 121.256 120.570 0.071 0.000 2.614 74 I HA -0.152 4.018 4.170 -0.000 0.000 0.258 74 I C 1.605 177.762 176.117 0.067 0.000 1.189 74 I CA 0.819 62.161 61.300 0.070 0.000 1.462 74 I CB -0.158 37.962 38.000 0.201 0.000 1.092 74 I HN 0.205 nan 8.210 nan 0.000 0.442 75 L N 0.463 121.724 121.223 0.062 0.000 2.012 75 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 75 L C 2.466 179.356 176.870 0.033 0.000 1.073 75 L CA 1.925 56.794 54.840 0.048 0.000 0.748 75 L CB -0.720 41.359 42.059 0.032 0.000 0.891 75 L HN 0.144 nan 8.230 nan 0.000 0.431 76 K N -0.906 119.507 120.400 0.022 0.000 2.097 76 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 76 K C 2.043 178.653 176.600 0.016 0.000 1.050 76 K CA 1.659 57.955 56.287 0.016 0.000 0.938 76 K CB -0.359 32.148 32.500 0.010 0.000 0.718 76 K HN 0.272 nan 8.250 nan 0.000 0.442 77 S N 0.281 115.990 115.700 0.015 0.000 2.469 77 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 77 S C 0.201 174.810 174.600 0.014 0.000 0.998 77 S CA 0.912 59.116 58.200 0.007 0.000 0.957 77 S CB -0.336 62.859 63.200 -0.008 0.000 0.764 77 S HN 0.425 nan 8.310 nan 0.000 0.514 78 N N -0.855 117.864 118.700 0.032 0.000 2.812 78 N HA 0.394 5.134 4.740 -0.000 0.000 0.262 78 N C -0.278 175.261 175.510 0.048 0.000 1.241 78 N CA 0.325 53.401 53.050 0.043 0.000 0.854 78 N CB 0.929 39.455 38.487 0.065 0.000 1.506 78 N HN 0.083 nan 8.380 nan 0.000 0.576 79 G N 1.866 110.686 108.800 0.034 0.000 4.660 79 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 79 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 79 G C 0.711 175.625 174.900 0.023 0.000 0.646 79 G CA 0.252 45.370 45.100 0.031 0.000 0.852 79 G HN 0.540 nan 8.290 nan 0.000 0.640 80 L N -1.151 120.085 121.223 0.022 0.000 3.940 80 L HA -0.249 4.091 4.340 -0.000 0.000 0.393 80 L C 1.173 178.055 176.870 0.019 0.000 3.801 80 L CA 2.229 57.080 54.840 0.019 0.000 1.257 80 L CB -1.225 40.845 42.059 0.019 0.000 3.043 80 L HN 2.047 nan 8.230 nan 0.000 0.646 81 A N -2.130 120.702 122.820 0.020 0.000 2.350 81 A HA 0.396 4.715 4.320 -0.000 0.000 0.656 81 A C -2.533 175.064 177.584 0.023 0.000 0.164 81 A CA -0.407 51.642 52.037 0.020 0.000 0.135 81 A CB -1.004 18.009 19.000 0.022 0.000 3.788 81 A HN 0.217 nan 8.150 nan 0.000 0.531 82 P HA 0.568 nan 4.420 nan 0.000 0.279 82 P C -0.619 176.701 177.300 0.034 0.000 1.276 82 P CA -0.180 62.934 63.100 0.024 0.000 0.801 82 P CB 0.571 32.281 31.700 0.017 0.000 1.127 83 E N 1.041 121.262 120.200 0.035 0.000 2.343 83 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 83 E C -0.598 176.033 176.600 0.052 0.000 1.047 83 E CA -0.573 55.855 56.400 0.046 0.000 0.874 83 E CB 1.323 31.048 29.700 0.042 0.000 1.033 83 E HN 0.521 nan 8.360 nan 0.000 0.409 84 I N 1.259 121.873 120.570 0.072 0.000 2.908 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.300 84 I C -2.631 173.545 176.117 0.099 0.000 1.385 84 I CA -2.113 59.240 61.300 0.088 0.000 1.004 84 I CB 2.564 40.632 38.000 0.113 0.000 1.309 84 I HN 0.540 nan 8.210 nan 0.000 0.449 85 P HA 0.530 nan 4.420 nan 0.000 0.279 85 P C -0.562 176.782 177.300 0.073 0.000 1.252 85 P CA 0.204 63.336 63.100 0.053 0.000 0.811 85 P CB 1.464 33.169 31.700 0.009 0.000 1.035 86 E N 0.163 120.398 120.200 0.058 0.000 3.171 86 E HA -0.284 4.066 4.350 -0.000 0.000 0.221 86 E C 0.460 177.128 176.600 0.114 0.000 1.355 86 E CA 1.969 58.377 56.400 0.013 0.000 1.918 86 E CB -1.593 27.878 29.700 -0.382 0.000 2.080 86 E HN 0.730 nan 8.360 nan 0.000 0.551 87 D N -2.145 118.178 120.400 -0.128 0.000 4.295 87 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 87 D C 1.405 177.734 176.300 0.048 0.000 1.005 87 D CA 2.681 56.717 54.000 0.059 0.000 2.235 87 D CB -1.637 39.257 40.800 0.157 0.000 1.149 87 D HN 0.282 nan 8.370 nan 0.000 0.414 88 L N -0.420 120.783 121.223 -0.032 0.000 2.141 88 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 88 L C 2.224 178.898 176.870 -0.326 0.000 1.094 88 L CA 1.288 56.008 54.840 -0.200 0.000 0.763 88 L CB -0.427 41.428 42.059 -0.339 0.000 0.908 88 L HN 0.338 nan 8.230 nan 0.000 0.437 89 Y N -2.247 118.024 120.300 -0.048 0.000 2.337 89 Y HA -0.241 4.309 4.550 -0.000 0.000 0.293 89 Y C 2.432 178.315 175.900 -0.028 0.000 1.123 89 Y CA 1.035 59.097 58.100 -0.063 0.000 1.201 89 Y CB -0.509 37.909 38.460 -0.069 0.000 1.011 89 Y HN 0.084 nan 8.280 nan 0.000 0.545 90 Y N 0.832 121.107 120.300 -0.041 0.000 2.165 90 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 90 Y C 1.873 177.744 175.900 -0.049 0.000 1.155 90 Y CA 1.346 59.391 58.100 -0.092 0.000 1.164 90 Y CB -0.774 37.584 38.460 -0.170 0.000 0.978 90 Y HN 0.069 nan 8.280 nan 0.000 0.513 91 L N -0.348 120.803 121.223 -0.120 0.000 2.046 91 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 91 L C 2.452 179.235 176.870 -0.146 0.000 1.077 91 L CA 1.705 56.408 54.840 -0.228 0.000 0.747 91 L CB -0.705 41.253 42.059 -0.169 0.000 0.896 91 L HN 0.217 nan 8.230 nan 0.000 0.432 92 I N -0.647 119.868 120.570 -0.091 0.000 2.315 92 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 92 I C 2.575 178.636 176.117 -0.094 0.000 1.117 92 I CA 0.986 62.234 61.300 -0.087 0.000 1.404 92 I CB -0.426 37.516 38.000 -0.097 0.000 1.071 92 I HN 0.126 nan 8.210 nan 0.000 0.419 93 K N 1.762 122.124 120.400 -0.064 0.000 2.057 93 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 93 K C 2.097 178.660 176.600 -0.062 0.000 1.049 93 K CA 1.545 57.817 56.287 -0.025 0.000 0.931 93 K CB -0.124 32.417 32.500 0.068 0.000 0.714 93 K HN -0.017 nan 8.250 nan 0.000 0.440 94 K N -0.173 120.137 120.400 -0.151 0.000 2.103 94 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 94 K C 1.698 178.231 176.600 -0.112 0.000 1.052 94 K CA 1.265 57.452 56.287 -0.167 0.000 0.945 94 K CB -0.349 31.903 32.500 -0.413 0.000 0.722 94 K HN 0.173 nan 8.250 nan 0.000 0.443 95 A N -0.064 122.689 122.820 -0.112 0.000 1.898 95 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 95 A C 2.216 179.756 177.584 -0.074 0.000 1.181 95 A CA 1.681 53.670 52.037 -0.079 0.000 0.620 95 A CB -0.673 18.269 19.000 -0.097 0.000 0.819 95 A HN 0.097 nan 8.150 nan 0.000 0.442 96 V N -0.396 119.460 119.914 -0.097 0.000 2.427 96 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 96 V C 2.760 178.800 176.094 -0.091 0.000 1.051 96 V CA 2.177 64.428 62.300 -0.082 0.000 1.048 96 V CB -0.788 30.987 31.823 -0.081 0.000 0.666 96 V HN 0.644 nan 8.190 nan 0.000 0.456 97 S N -0.232 115.407 115.700 -0.101 0.000 2.359 97 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 97 S C 1.974 176.423 174.600 -0.250 0.000 1.035 97 S CA 1.943 60.047 58.200 -0.159 0.000 1.018 97 S CB -0.175 62.987 63.200 -0.064 0.000 0.876 97 S HN 0.338 nan 8.310 nan 0.000 0.448 98 V N 1.849 121.717 119.914 -0.077 0.000 2.453 98 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 98 V C 2.646 178.744 176.094 0.006 0.000 1.048 98 V CA 1.948 64.256 62.300 0.014 0.000 1.049 98 V CB -0.718 31.128 31.823 0.038 0.000 0.672 98 V HN 0.386 nan 8.190 nan 0.000 0.457 99 R N 1.849 122.344 120.500 -0.009 0.000 2.073 99 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 99 R C 2.277 178.582 176.300 0.009 0.000 1.134 99 R CA 2.186 58.308 56.100 0.037 0.000 0.952 99 R CB -0.582 29.781 30.300 0.106 0.000 0.850 99 R HN 0.690 nan 8.270 nan 0.000 0.433 100 K N -1.322 119.036 120.400 -0.070 0.000 2.103 100 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 100 K C 1.830 178.438 176.600 0.014 0.000 1.048 100 K CA 1.733 57.981 56.287 -0.064 0.000 0.930 100 K CB -0.585 31.848 32.500 -0.112 0.000 0.716 100 K HN 0.300 nan 8.250 nan 0.000 0.444 101 H N 0.906 119.988 119.070 0.021 0.000 2.326 101 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 101 H C 2.211 177.547 175.328 0.014 0.000 1.081 101 H CA 1.290 57.348 56.048 0.017 0.000 1.334 101 H CB -0.326 29.446 29.762 0.017 0.000 1.385 101 H HN 0.086 nan 8.280 nan 0.000 0.504 102 L N 1.197 122.510 121.223 0.151 0.000 2.083 102 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 102 L C 2.367 179.267 176.870 0.050 0.000 1.083 102 L CA 1.306 56.195 54.840 0.082 0.000 0.752 102 L CB -0.579 41.518 42.059 0.064 0.000 0.899 102 L HN 0.241 nan 8.230 nan 0.000 0.433 103 E N -0.173 120.052 120.200 0.042 0.000 2.118 103 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 103 E C 2.292 178.906 176.600 0.023 0.000 0.992 103 E CA 1.375 57.789 56.400 0.022 0.000 0.804 103 E CB -0.188 29.521 29.700 0.015 0.000 0.741 103 E HN 0.563 nan 8.360 nan 0.000 0.458 104 R N 0.986 121.509 120.500 0.037 0.000 2.081 104 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 104 R C 1.741 178.051 176.300 0.017 0.000 1.131 104 R CA 1.551 57.668 56.100 0.029 0.000 0.960 104 R CB -0.401 29.921 30.300 0.037 0.000 0.856 104 R HN 0.081 nan 8.270 nan 0.000 0.436 105 N N 0.281 118.994 118.700 0.021 0.000 2.309 105 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 105 N C 1.601 177.110 175.510 -0.002 0.000 1.018 105 N CA 0.722 53.777 53.050 0.008 0.000 0.876 105 N CB -0.093 38.402 38.487 0.013 0.000 0.972 105 N HN 0.239 nan 8.380 nan 0.000 0.434 106 R N 1.444 121.945 120.500 0.002 0.000 2.119 106 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 106 R C 1.910 178.204 176.300 -0.010 0.000 1.088 106 R CA 0.629 56.726 56.100 -0.006 0.000 0.984 106 R CB -0.109 30.188 30.300 -0.006 0.000 0.884 106 R HN 0.312 nan 8.270 nan 0.000 0.447 107 K N 0.767 121.164 120.400 -0.005 0.000 2.062 107 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 107 K C 0.451 177.044 176.600 -0.011 0.000 1.051 107 K CA 1.308 57.591 56.287 -0.007 0.000 0.941 107 K CB -0.139 32.359 32.500 -0.003 0.000 0.719 107 K HN 0.349 nan 8.250 nan 0.000 0.440 108 D N 1.049 121.442 120.400 -0.012 0.000 2.411 108 D HA 0.019 4.659 4.640 -0.000 0.000 0.251 108 D C -0.526 175.757 176.300 -0.028 0.000 1.201 108 D CA -0.761 53.228 54.000 -0.018 0.000 0.996 108 D CB 0.326 41.117 40.800 -0.015 0.000 1.101 108 D HN -0.246 nan 8.370 nan 0.000 0.504 109 K N 0.601 120.980 120.400 -0.036 0.000 2.490 109 K HA -0.179 4.141 4.320 -0.000 0.000 0.264 109 K C 0.107 176.666 176.600 -0.069 0.000 1.027 109 K CA 0.467 56.724 56.287 -0.050 0.000 1.139 109 K CB -0.079 32.392 32.500 -0.050 0.000 0.792 109 K HN 0.592 nan 8.250 nan 0.000 0.479 110 D N 2.397 122.756 120.400 -0.068 0.000 2.264 110 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 110 D C 1.569 177.809 176.300 -0.101 0.000 0.966 110 D CA 1.242 55.204 54.000 -0.063 0.000 0.864 110 D CB 0.149 40.923 40.800 -0.044 0.000 0.933 110 D HN 0.631 nan 8.370 nan 0.000 0.499 111 A N 0.296 123.014 122.820 -0.170 0.000 2.194 111 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 111 A C 1.849 179.133 177.584 -0.500 0.000 1.162 111 A CA 1.119 52.954 52.037 -0.337 0.000 0.674 111 A CB -0.633 18.176 19.000 -0.318 0.000 0.789 111 A HN 0.100 nan 8.150 nan 0.000 0.470 112 K N 0.956 121.206 120.400 -0.249 0.000 2.795 112 K HA -0.035 4.285 4.320 -0.000 0.000 0.223 112 K C 0.802 177.427 176.600 0.042 0.000 0.965 112 K CA 0.425 56.642 56.287 -0.117 0.000 1.092 112 K CB -1.522 30.953 32.500 -0.043 0.000 0.900 112 K HN 0.696 nan 8.250 nan 0.000 0.483 113 F N -1.919 118.029 119.950 -0.005 0.000 2.115 113 F HA -0.312 4.215 4.527 -0.000 0.000 0.300 113 F C 2.133 177.929 175.800 -0.006 0.000 1.092 113 F CA 0.770 58.766 58.000 -0.006 0.000 1.245 113 F CB -0.549 38.448 39.000 -0.006 0.000 0.995 113 F HN 0.073 nan 8.300 nan 0.000 0.481 114 R N 1.201 121.921 120.500 0.367 0.000 2.081 114 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 114 R C 2.011 178.372 176.300 0.103 0.000 1.131 114 R CA 1.396 57.593 56.100 0.162 0.000 0.960 114 R CB -0.996 29.407 30.300 0.172 0.000 0.856 114 R HN 0.439 nan 8.270 nan 0.000 0.436 115 L N 0.410 121.691 121.223 0.097 0.000 2.141 115 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 115 L C 2.196 179.093 176.870 0.045 0.000 1.094 115 L CA 1.460 56.335 54.840 0.059 0.000 0.763 115 L CB -0.442 41.645 42.059 0.046 0.000 0.908 115 L HN 0.401 nan 8.230 nan 0.000 0.437 116 I N -1.471 119.129 120.570 0.049 0.000 2.264 116 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 116 I C 1.934 178.062 176.117 0.018 0.000 1.111 116 I CA 1.225 62.542 61.300 0.028 0.000 1.382 116 I CB -0.002 38.014 38.000 0.028 0.000 1.060 116 I HN 0.201 nan 8.210 nan 0.000 0.418 117 L N 0.712 121.949 121.223 0.022 0.000 2.131 117 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 117 L C 2.507 179.381 176.870 0.007 0.000 1.092 117 L CA 1.725 56.570 54.840 0.008 0.000 0.759 117 L CB -1.165 40.896 42.059 0.003 0.000 0.903 117 L HN 0.355 nan 8.230 nan 0.000 0.435 118 I N -0.279 120.300 120.570 0.016 0.000 2.315 118 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 118 I C 2.363 178.495 176.117 0.025 0.000 1.117 118 I CA 1.051 62.362 61.300 0.019 0.000 1.404 118 I CB -0.605 37.407 38.000 0.021 0.000 1.071 118 I HN 0.228 nan 8.210 nan 0.000 0.419 119 E N 0.755 120.969 120.200 0.024 0.000 2.051 119 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 119 E C 2.330 178.944 176.600 0.023 0.000 0.991 119 E CA 1.747 58.163 56.400 0.026 0.000 0.799 119 E CB -0.345 29.356 29.700 0.003 0.000 0.748 119 E HN 0.578 nan 8.360 nan 0.000 0.449 120 S N 0.914 116.613 115.700 -0.002 0.000 2.382 120 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 120 S C 1.996 176.601 174.600 0.008 0.000 1.027 120 S CA 0.920 59.115 58.200 -0.009 0.000 0.991 120 S CB -0.057 63.131 63.200 -0.020 0.000 0.823 120 S HN 0.130 nan 8.310 nan 0.000 0.469 121 R N 0.105 120.607 120.500 0.003 0.000 2.066 121 R HA 0.152 4.492 4.340 -0.000 0.000 0.232 121 R C 2.456 178.754 176.300 -0.003 0.000 1.131 121 R CA 1.583 57.676 56.100 -0.011 0.000 0.955 121 R CB -0.565 29.727 30.300 -0.013 0.000 0.851 121 R HN 0.483 nan 8.270 nan 0.000 0.432 122 I N 0.236 120.821 120.570 0.025 0.000 2.226 122 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 122 I C 2.476 178.613 176.117 0.033 0.000 1.100 122 I CA 1.382 62.699 61.300 0.028 0.000 1.374 122 I CB -0.157 37.864 38.000 0.034 0.000 1.057 122 I HN 0.293 nan 8.210 nan 0.000 0.413 123 H N 0.970 120.018 119.070 -0.036 0.000 2.389 123 H HA -0.093 4.463 4.556 0.000 0.000 0.299 123 H C 2.222 177.520 175.328 -0.049 0.000 1.081 123 H CA 1.326 57.352 56.048 -0.037 0.000 1.345 123 H CB 0.235 29.979 29.762 -0.030 0.000 1.393 123 H HN 0.246 nan 8.280 nan 0.000 0.520 124 R N 0.290 120.841 120.500 0.084 0.000 2.090 124 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 124 R C 2.659 178.920 176.300 -0.065 0.000 1.110 124 R CA 0.241 56.352 56.100 0.019 0.000 0.973 124 R CB -0.440 29.873 30.300 0.021 0.000 0.869 124 R HN 0.344 nan 8.270 nan 0.000 0.440 125 L N 0.315 121.460 121.223 -0.130 0.000 2.131 125 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 125 L C 2.517 179.076 176.870 -0.518 0.000 1.092 125 L CA 1.113 55.755 54.840 -0.329 0.000 0.759 125 L CB -0.466 41.471 42.059 -0.204 0.000 0.903 125 L HN 0.161 nan 8.230 nan 0.000 0.435 126 A N -0.086 122.597 122.820 -0.227 0.000 1.930 126 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 126 A C 2.292 179.802 177.584 -0.122 0.000 1.175 126 A CA 1.553 53.514 52.037 -0.128 0.000 0.627 126 A CB -0.397 18.539 19.000 -0.107 0.000 0.815 126 A HN 0.275 nan 8.150 nan 0.000 0.443 127 R N -1.137 119.303 120.500 -0.101 0.000 2.081 127 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 127 R C 1.832 178.080 176.300 -0.086 0.000 1.131 127 R CA 2.020 58.085 56.100 -0.059 0.000 0.960 127 R CB -1.231 29.067 30.300 -0.002 0.000 0.856 127 R HN 0.595 nan 8.270 nan 0.000 0.436 128 Y N -0.480 119.670 120.300 -0.250 0.000 2.200 128 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 128 Y C 1.558 177.341 175.900 -0.194 0.000 1.137 128 Y CA 1.839 59.791 58.100 -0.247 0.000 1.163 128 Y CB -0.187 38.088 38.460 -0.308 0.000 0.988 128 Y HN 0.078 nan 8.280 nan 0.000 0.518 129 Y N -0.082 120.212 120.300 -0.009 0.000 2.224 129 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 129 Y C 2.593 178.425 175.900 -0.113 0.000 1.146 129 Y CA 1.316 59.375 58.100 -0.069 0.000 1.182 129 Y CB -1.025 37.410 38.460 -0.041 0.000 0.983 129 Y HN 0.104 nan 8.280 nan 0.000 0.524 130 R N -0.284 120.210 120.500 -0.009 0.000 2.193 130 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 130 R C 2.293 178.566 176.300 -0.046 0.000 1.110 130 R CA 1.506 57.585 56.100 -0.034 0.000 0.988 130 R CB -0.239 30.031 30.300 -0.050 0.000 0.871 130 R HN 0.311 nan 8.270 nan 0.000 0.458 131 T N -0.709 113.789 114.554 -0.093 0.000 2.732 131 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 131 T C 1.714 176.367 174.700 -0.079 0.000 1.040 131 T CA 1.540 63.584 62.100 -0.092 0.000 1.145 131 T CB -0.021 68.760 68.868 -0.145 0.000 0.866 131 T HN 0.110 nan 8.240 nan 0.000 0.427 132 V N 1.942 121.800 119.914 -0.092 0.000 2.453 132 V HA 0.105 4.225 4.120 -0.000 0.000 0.247 132 V C 3.066 179.135 176.094 -0.041 0.000 1.048 132 V CA 1.442 63.705 62.300 -0.062 0.000 1.049 132 V CB -1.384 30.403 31.823 -0.060 0.000 0.672 132 V HN 0.569 nan 8.190 nan 0.000 0.457 133 A N -0.258 122.541 122.820 -0.035 0.000 2.125 133 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 133 A C 2.342 179.899 177.584 -0.045 0.000 1.156 133 A CA 1.687 53.698 52.037 -0.044 0.000 0.671 133 A CB -0.511 18.456 19.000 -0.054 0.000 0.794 133 A HN 0.346 nan 8.150 nan 0.000 0.459 134 V N -0.359 119.539 119.914 -0.027 0.000 2.488 134 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 134 V C 2.444 178.529 176.094 -0.015 0.000 1.046 134 V CA 1.505 63.807 62.300 0.004 0.000 1.053 134 V CB -0.428 31.434 31.823 0.066 0.000 0.679 134 V HN 0.598 nan 8.190 nan 0.000 0.458 135 L N 0.256 121.459 121.223 -0.033 0.000 2.046 135 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 135 L C 0.464 177.318 176.870 -0.027 0.000 1.077 135 L CA 1.503 56.317 54.840 -0.042 0.000 0.747 135 L CB -1.978 40.054 42.059 -0.045 0.000 0.896 135 L HN 0.401 nan 8.230 nan 0.000 0.432 136 P HA 0.005 nan 4.420 nan 0.000 0.215 136 P C -1.831 175.477 177.300 0.013 0.000 1.157 136 P CA 0.951 64.049 63.100 -0.003 0.000 0.859 136 P CB -1.189 30.511 31.700 0.000 0.000 0.786 137 P HA 0.228 nan 4.420 nan 0.000 0.288 137 P C -0.704 176.648 177.300 0.087 0.000 1.300 137 P CA -0.689 62.446 63.100 0.058 0.000 0.910 137 P CB 1.465 33.206 31.700 0.069 0.000 1.256 138 N N -0.040 118.739 118.700 0.131 0.000 2.476 138 N HA 0.048 4.788 4.740 -0.000 0.000 0.275 138 N C 0.625 176.326 175.510 0.318 0.000 1.190 138 N CA -0.207 52.955 53.050 0.188 0.000 0.977 138 N CB 0.647 39.229 38.487 0.157 0.000 1.200 138 N HN 0.845 nan 8.380 nan 0.000 0.515 139 W N 0.571 121.937 121.300 0.110 0.000 1.133 139 W HA -0.315 4.345 4.660 -0.000 0.000 0.228 139 W C 0.370 176.960 176.519 0.117 0.000 0.949 139 W CA 0.598 58.011 57.345 0.113 0.000 0.374 139 W CB -0.776 28.754 29.460 0.116 0.000 1.948 139 W HN 0.495 nan 8.180 nan 0.000 1.281 140 K N 0.264 120.702 120.400 0.063 0.000 2.103 140 K HA -0.142 4.177 4.320 -0.000 0.000 0.204 140 K C 1.275 177.857 176.600 -0.030 0.000 1.052 140 K CA 1.923 58.137 56.287 -0.121 0.000 0.945 140 K CB -1.164 31.264 32.500 -0.120 0.000 0.722 140 K HN 0.475 nan 8.250 nan 0.000 0.443 141 Y N 2.232 122.510 120.300 -0.036 0.000 2.181 141 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 141 Y C 2.355 178.242 175.900 -0.021 0.000 1.146 141 Y CA 1.750 59.836 58.100 -0.023 0.000 1.164 141 Y CB -0.158 38.317 38.460 0.026 0.000 0.982 141 Y HN 0.228 nan 8.280 nan 0.000 0.515 142 E N -0.667 119.513 120.200 -0.035 0.000 2.072 142 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 142 E C 2.276 178.752 176.600 -0.205 0.000 0.982 142 E CA 1.531 57.879 56.400 -0.086 0.000 0.803 142 E CB -0.124 29.733 29.700 0.262 0.000 0.755 142 E HN 0.559 nan 8.360 nan 0.000 0.453 143 S N 0.471 115.918 115.700 -0.422 0.000 2.371 143 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 143 S C 2.258 176.663 174.600 -0.324 0.000 1.029 143 S CA 0.750 58.618 58.200 -0.553 0.000 0.978 143 S CB -0.230 62.401 63.200 -0.947 0.000 0.833 143 S HN 0.346 nan 8.310 nan 0.000 0.466 144 A N 2.264 124.918 122.820 -0.277 0.000 1.933 144 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 144 A C 2.422 179.908 177.584 -0.163 0.000 1.175 144 A CA 2.106 54.021 52.037 -0.204 0.000 0.628 144 A CB -1.642 17.258 19.000 -0.165 0.000 0.814 144 A HN 0.679 nan 8.150 nan 0.000 0.444 145 T N -0.050 114.399 114.554 -0.175 0.000 2.737 145 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 145 T C 2.167 176.801 174.700 -0.110 0.000 1.038 145 T CA 1.450 63.467 62.100 -0.139 0.000 1.144 145 T CB -0.609 68.152 68.868 -0.178 0.000 0.866 145 T HN 0.552 nan 8.240 nan 0.000 0.434 146 A N 1.475 124.223 122.820 -0.121 0.000 1.898 146 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 146 A C 2.389 179.930 177.584 -0.073 0.000 1.181 146 A CA 1.632 53.620 52.037 -0.080 0.000 0.620 146 A CB -1.089 17.870 19.000 -0.068 0.000 0.819 146 A HN 0.436 nan 8.150 nan 0.000 0.442 147 S N -0.272 115.367 115.700 -0.102 0.000 2.776 147 S HA 0.278 4.748 4.470 -0.000 0.000 0.242 147 S C 0.524 175.049 174.600 -0.126 0.000 0.977 147 S CA 0.446 58.585 58.200 -0.101 0.000 0.985 147 S CB -1.080 62.051 63.200 -0.114 0.000 0.782 147 S HN 0.729 nan 8.310 nan 0.000 0.542 148 A N 0.899 123.650 122.820 -0.115 0.000 2.271 148 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 148 A C 0.185 177.772 177.584 0.005 0.000 1.245 148 A CA -0.638 51.313 52.037 -0.142 0.000 0.857 148 A CB 0.075 19.000 19.000 -0.124 0.000 1.175 148 A HN 0.699 nan 8.150 nan 0.000 0.512 149 L N 1.817 123.058 121.223 0.029 0.000 3.453 149 L HA -0.226 4.114 4.340 -0.000 0.000 0.650 149 L C 0.697 177.578 176.870 0.017 0.000 1.276 149 L CA 0.438 55.313 54.840 0.057 0.000 1.063 149 L CB -2.277 39.837 42.059 0.091 0.000 1.664 149 L HN 1.125 nan 8.230 nan 0.000 0.878 150 V N -4.818 115.094 119.914 -0.005 0.000 3.163 150 V HA 0.231 4.351 4.120 -0.000 0.000 0.217 150 V C 0.875 176.964 176.094 -0.008 0.000 1.540 150 V CA 0.435 62.732 62.300 -0.004 0.000 1.205 150 V CB 0.362 32.183 31.823 -0.004 0.000 1.110 150 V HN 0.442 nan 8.190 nan 0.000 0.482 151 N N 0.000 118.689 118.700 -0.019 0.000 1.763 151 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 151 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 151 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667