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 3dzf_1_C DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.266 176.300 -0.057 0.000 0.893 45 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 45 R CB 0.000 30.093 30.300 -0.346 0.000 0.687 46 W N 2.404 123.702 121.300 -0.002 0.000 3.008 46 W HA 0.481 5.144 4.660 0.005 0.000 0.355 46 W C 0.114 176.629 176.519 -0.007 0.000 1.095 46 W CA -0.556 56.788 57.345 -0.002 0.000 1.738 46 W CB 0.367 29.826 29.460 -0.002 0.000 1.091 46 W HN 0.331 nan 8.180 nan 0.000 0.574 47 R N 1.774 122.094 120.500 -0.301 0.000 2.740 47 R HA 0.438 4.783 4.340 0.008 0.000 0.282 47 R C -0.643 175.558 176.300 -0.165 0.000 0.969 47 R CA -0.335 55.649 56.100 -0.193 0.000 0.918 47 R CB 1.472 31.572 30.300 -0.333 0.000 1.175 47 R HN 0.141 nan 8.270 nan 0.000 0.464 48 Q N 0.886 120.624 119.800 -0.103 0.000 2.301 48 Q HA 0.306 4.651 4.340 0.008 0.000 0.267 48 Q C -0.044 175.839 176.000 -0.195 0.000 1.035 48 Q CA -0.721 55.021 55.803 -0.102 0.000 0.856 48 Q CB 2.300 31.028 28.738 -0.017 0.000 1.337 48 Q HN 0.739 nan 8.270 nan 0.000 0.450 49 T N 0.039 114.404 114.554 -0.315 0.000 2.896 49 T HA -0.006 4.349 4.350 0.008 0.000 0.263 49 T C -0.177 174.042 174.700 -0.801 0.000 1.050 49 T CA 1.075 62.743 62.100 -0.719 0.000 1.140 49 T CB 0.087 68.282 68.868 -1.123 0.000 0.877 49 T HN 0.441 nan 8.240 nan 0.000 0.457 50 W N -0.535 120.754 121.300 -0.018 0.000 2.967 50 W HA 0.538 5.202 4.660 0.006 0.000 0.342 50 W C 1.173 177.690 176.519 -0.003 0.000 1.162 50 W CA -0.915 56.422 57.345 -0.013 0.000 1.085 50 W CB 1.138 30.584 29.460 -0.024 0.000 1.460 50 W HN -0.333 nan 8.180 nan 0.000 0.584 51 S N 0.025 115.903 115.700 0.297 0.000 2.425 51 S HA 0.115 4.590 4.470 0.008 0.000 0.225 51 S C 0.756 175.432 174.600 0.127 0.000 1.024 51 S CA 0.620 58.917 58.200 0.163 0.000 0.951 51 S CB -0.276 63.004 63.200 0.134 0.000 0.796 51 S HN 0.545 nan 8.310 nan 0.000 0.498 52 G N 1.904 110.778 108.800 0.123 0.000 2.502 52 G HA2 0.501 4.466 3.960 0.008 0.000 0.305 52 G HA3 0.501 4.466 3.960 0.008 0.000 0.305 52 G C -3.028 171.906 174.900 0.057 0.000 1.190 52 G CA -1.614 43.525 45.100 0.064 0.000 0.933 52 G HN 0.040 nan 8.290 nan 0.000 0.503 53 P HA 0.126 nan 4.420 nan 0.000 0.265 53 P C 0.742 178.050 177.300 0.012 0.000 1.187 53 P CA 0.235 63.353 63.100 0.029 0.000 0.766 53 P CB 0.641 32.352 31.700 0.017 0.000 0.820 54 G N 1.743 110.567 108.800 0.041 0.000 2.588 54 G HA2 0.235 4.199 3.960 0.008 0.000 0.278 54 G HA3 0.235 4.199 3.960 0.008 0.000 0.278 54 G C -0.497 174.392 174.900 -0.018 0.000 1.307 54 G CA -0.377 44.739 45.100 0.026 0.000 1.016 54 G HN 0.405 nan 8.290 nan 0.000 0.503 55 T N 1.048 115.553 114.554 -0.081 0.000 2.933 55 T HA 0.197 4.552 4.350 0.008 0.000 0.306 55 T C 0.840 175.596 174.700 0.095 0.000 1.045 55 T CA 0.332 62.341 62.100 -0.151 0.000 1.143 55 T CB 0.232 68.850 68.868 -0.418 0.000 1.003 55 T HN 0.474 nan 8.240 nan 0.000 0.540 56 T N 4.210 118.806 114.554 0.071 0.000 2.946 56 T HA 0.094 4.449 4.350 0.008 0.000 0.311 56 T C 0.836 175.723 174.700 0.312 0.000 1.063 56 T CA -0.324 61.889 62.100 0.187 0.000 1.139 56 T CB 0.182 69.178 68.868 0.213 0.000 0.994 56 T HN 0.633 nan 8.240 nan 0.000 0.547 57 K N 2.974 123.504 120.400 0.216 0.000 2.436 57 K HA 0.090 4.415 4.320 0.008 0.000 0.275 57 K C 0.191 176.872 176.600 0.135 0.000 0.999 57 K CA -0.322 56.046 56.287 0.135 0.000 0.980 57 K CB 0.366 32.884 32.500 0.030 0.000 0.919 57 K HN 0.596 nan 8.250 nan 0.000 0.484 58 R N 1.018 121.557 120.500 0.066 0.000 3.641 58 R HA -0.228 4.117 4.340 0.008 0.000 0.286 58 R C 0.486 176.828 176.300 0.070 0.000 1.153 58 R CA 0.791 56.907 56.100 0.027 0.000 0.775 58 R CB -2.404 27.874 30.300 -0.036 0.000 1.215 58 R HN 0.824 nan 8.270 nan 0.000 0.474 59 F N 1.885 121.877 119.950 0.071 0.000 2.095 59 F HA -0.088 4.444 4.527 0.008 0.000 0.298 59 F C -0.675 174.910 175.800 -0.359 0.000 1.104 59 F CA 1.702 59.666 58.000 -0.060 0.000 1.232 59 F CB -0.719 38.315 39.000 0.056 0.000 0.987 59 F HN 0.022 nan 8.300 nan 0.000 0.475 60 P HA -0.156 nan 4.420 nan 0.000 0.215 60 P C 1.304 178.028 177.300 -0.961 0.000 1.157 60 P CA 2.054 64.320 63.100 -1.389 0.000 0.868 60 P CB -0.022 31.184 31.700 -0.822 0.000 0.788 61 E N -1.077 118.826 120.200 -0.496 0.000 2.118 61 E HA -0.132 4.222 4.350 0.008 0.000 0.195 61 E C 1.960 178.371 176.600 -0.315 0.000 0.992 61 E CA 1.630 57.828 56.400 -0.336 0.000 0.804 61 E CB -1.542 28.046 29.700 -0.187 0.000 0.741 61 E HN 0.255 nan 8.360 nan 0.000 0.458 62 T N 0.086 114.446 114.554 -0.322 0.000 2.770 62 T HA -0.086 4.269 4.350 0.008 0.000 0.263 62 T C 2.045 176.567 174.700 -0.295 0.000 1.039 62 T CA 1.158 63.113 62.100 -0.242 0.000 1.142 62 T CB -0.364 68.414 68.868 -0.150 0.000 0.868 62 T HN -0.031 nan 8.240 nan 0.000 0.435 63 V N 1.532 121.125 119.914 -0.535 0.000 2.287 63 V HA -0.133 3.992 4.120 0.008 0.000 0.248 63 V C 2.455 178.414 176.094 -0.225 0.000 1.053 63 V CA 1.335 63.364 62.300 -0.452 0.000 1.027 63 V CB -0.700 30.681 31.823 -0.736 0.000 0.646 63 V HN 0.281 nan 8.190 nan 0.000 0.447 64 L N 0.499 121.543 121.223 -0.298 0.000 2.046 64 L HA -0.110 4.235 4.340 0.008 0.000 0.208 64 L C 2.492 179.321 176.870 -0.069 0.000 1.077 64 L CA 2.328 57.084 54.840 -0.141 0.000 0.747 64 L CB -0.999 40.943 42.059 -0.197 0.000 0.896 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 A N -0.973 121.793 122.820 -0.090 0.000 1.933 65 A HA -0.203 4.122 4.320 0.008 0.000 0.218 65 A C 2.432 180.051 177.584 0.058 0.000 1.175 65 A CA 1.568 53.593 52.037 -0.021 0.000 0.628 65 A CB -0.492 18.488 19.000 -0.035 0.000 0.814 65 A HN 0.431 nan 8.150 nan 0.000 0.444 66 R N -1.343 119.198 120.500 0.068 0.000 2.115 66 R HA -0.119 4.226 4.340 0.008 0.000 0.230 66 R C 2.312 178.807 176.300 0.324 0.000 1.111 66 R CA 1.301 57.548 56.100 0.245 0.000 0.976 66 R CB -0.667 29.707 30.300 0.124 0.000 0.870 66 R HN 0.686 nan 8.270 nan 0.000 0.445 67 c N 0.090 118.788 118.600 0.164 0.000 2.466 67 c HA 0.009 4.583 4.570 0.008 0.000 0.278 67 c C 2.551 176.719 174.090 0.130 0.000 1.288 67 c CA 0.363 56.778 56.329 0.144 0.000 1.722 67 c CB -0.608 41.956 42.510 0.089 0.000 2.017 67 c HN 0.237 nan 8.230 nan 0.000 0.488 68 V N 1.476 121.444 119.914 0.090 0.000 2.427 68 V HA -0.141 3.983 4.120 0.008 0.000 0.248 68 V C 2.597 178.734 176.094 0.072 0.000 1.051 68 V CA 2.271 64.609 62.300 0.064 0.000 1.048 68 V CB -0.816 31.029 31.823 0.036 0.000 0.666 68 V HN 0.525 nan 8.190 nan 0.000 0.456 69 K N 0.133 120.599 120.400 0.110 0.000 2.002 69 K HA -0.230 4.095 4.320 0.008 0.000 0.209 69 K C 2.123 178.742 176.600 0.032 0.000 1.048 69 K CA 1.871 58.219 56.287 0.103 0.000 0.930 69 K CB -0.888 31.735 32.500 0.205 0.000 0.714 69 K HN 0.449 nan 8.250 nan 0.000 0.438 70 Y N 1.197 121.426 120.300 -0.118 0.000 2.139 70 Y HA -0.310 4.245 4.550 0.007 0.000 0.282 70 Y C 2.192 178.043 175.900 -0.083 0.000 1.179 70 Y CA 2.787 60.699 58.100 -0.312 0.000 1.161 70 Y CB -0.599 37.581 38.460 -0.466 0.000 0.970 70 Y HN 0.414 nan 8.280 nan 0.000 0.511 71 T N -3.039 111.554 114.554 0.065 0.000 3.023 71 T HA -0.065 4.289 4.350 0.008 0.000 0.266 71 T C 1.480 176.164 174.700 -0.026 0.000 1.093 71 T CA 1.152 63.268 62.100 0.026 0.000 1.129 71 T CB -0.279 68.612 68.868 0.038 0.000 0.899 71 T HN 0.503 nan 8.240 nan 0.000 0.491 72 E N 1.145 121.325 120.200 -0.033 0.000 2.028 72 E HA 0.011 4.366 4.350 0.008 0.000 0.191 72 E C 2.046 178.588 176.600 -0.096 0.000 0.988 72 E CA 1.299 57.672 56.400 -0.046 0.000 0.799 72 E CB -0.316 29.366 29.700 -0.030 0.000 0.755 72 E HN 0.531 nan 8.360 nan 0.000 0.447 73 I N 0.110 120.592 120.570 -0.146 0.000 2.614 73 I HA -0.178 3.996 4.170 0.008 0.000 0.258 73 I C 0.440 176.300 176.117 -0.427 0.000 1.189 73 I CA 0.988 62.135 61.300 -0.256 0.000 1.462 73 I CB -0.091 37.748 38.000 -0.269 0.000 1.092 73 I HN 0.051 nan 8.210 nan 0.000 0.442 74 H N -0.314 118.562 119.070 -0.323 0.000 2.541 74 H HA 0.212 4.773 4.556 0.008 0.000 0.246 74 H C -1.912 173.337 175.328 -0.132 0.000 1.341 74 H CA -1.529 54.350 56.048 -0.282 0.000 1.469 74 H CB 0.559 29.997 29.762 -0.541 0.000 1.472 74 H HN -0.111 nan 8.280 nan 0.000 0.503 75 P HA -0.213 nan 4.420 nan 0.000 0.219 75 P C 1.529 178.865 177.300 0.060 0.000 1.146 75 P CA 1.043 64.149 63.100 0.011 0.000 0.808 75 P CB 0.441 32.139 31.700 -0.004 0.000 0.779 76 E N -1.034 119.222 120.200 0.093 0.000 2.478 76 E HA -0.098 4.257 4.350 0.008 0.000 0.198 76 E C 1.003 177.720 176.600 0.194 0.000 1.046 76 E CA 0.922 57.405 56.400 0.138 0.000 0.870 76 E CB -0.517 29.263 29.700 0.134 0.000 0.818 76 E HN 0.231 nan 8.360 nan 0.000 0.527 77 M N 0.402 120.069 119.600 0.113 0.000 2.412 77 M HA 0.240 4.725 4.480 0.008 0.000 0.315 77 M C 1.113 177.251 176.300 -0.270 0.000 1.092 77 M CA -0.067 55.197 55.300 -0.060 0.000 0.974 77 M CB 0.173 32.824 32.600 0.085 0.000 1.437 77 M HN 0.028 nan 8.290 nan 0.000 0.524 78 R N 0.106 120.561 120.500 -0.075 0.000 2.316 78 R HA -0.062 4.282 4.340 0.008 0.000 0.202 78 R C 1.882 178.143 176.300 -0.064 0.000 1.029 78 R CA 0.736 56.805 56.100 -0.051 0.000 1.018 78 R CB -0.182 30.127 30.300 0.014 0.000 0.888 78 R HN 0.555 nan 8.270 nan 0.000 0.471 79 H N -1.234 117.865 119.070 0.048 0.000 2.502 79 H HA 0.068 4.628 4.556 0.008 0.000 0.283 79 H C 0.593 175.945 175.328 0.040 0.000 1.015 79 H CA 0.090 56.161 56.048 0.038 0.000 1.298 79 H CB -0.462 29.320 29.762 0.034 0.000 1.411 79 H HN -0.138 nan 8.280 nan 0.000 0.556 80 V N 3.338 123.021 119.914 -0.386 0.000 2.617 80 V HA -0.126 3.999 4.120 0.008 0.000 0.304 80 V C 0.549 176.628 176.094 -0.025 0.000 1.040 80 V CA 0.469 62.673 62.300 -0.160 0.000 1.149 80 V CB 0.712 32.407 31.823 -0.214 0.000 0.914 80 V HN 0.374 nan 8.190 nan 0.000 0.487 81 D N 4.266 124.682 120.400 0.027 0.000 2.411 81 D HA 0.131 4.775 4.640 0.008 0.000 0.225 81 D C 0.874 177.202 176.300 0.047 0.000 1.156 81 D CA -0.231 53.791 54.000 0.038 0.000 0.874 81 D CB 1.075 41.903 40.800 0.047 0.000 1.034 81 D HN 0.627 nan 8.370 nan 0.000 0.502 82 c N 2.885 121.513 118.600 0.047 0.000 2.422 82 c HA -0.137 4.437 4.570 0.008 0.000 0.279 82 c C 2.394 176.549 174.090 0.108 0.000 1.305 82 c CA 0.467 56.837 56.329 0.068 0.000 1.757 82 c CB -0.565 41.977 42.510 0.054 0.000 1.962 82 c HN 0.675 nan 8.230 nan 0.000 0.499 83 Q N 1.354 121.212 119.800 0.097 0.000 2.079 83 Q HA -0.109 4.235 4.340 0.008 0.000 0.200 83 Q C 2.264 178.341 176.000 0.129 0.000 0.974 83 Q CA 2.128 58.009 55.803 0.131 0.000 0.840 83 Q CB -0.435 28.357 28.738 0.089 0.000 0.898 83 Q HN 0.595 nan 8.270 nan 0.000 0.430 84 S N -0.786 114.961 115.700 0.078 0.000 2.370 84 S HA -0.137 4.338 4.470 0.008 0.000 0.226 84 S C 1.899 176.530 174.600 0.051 0.000 1.033 84 S CA 1.285 59.514 58.200 0.048 0.000 1.011 84 S CB -0.414 62.809 63.200 0.038 0.000 0.852 84 S HN 0.262 nan 8.310 nan 0.000 0.457 85 V N 1.279 121.246 119.914 0.089 0.000 2.307 85 V HA -0.165 3.959 4.120 0.008 0.000 0.245 85 V C 1.931 178.125 176.094 0.165 0.000 1.045 85 V CA 1.569 63.931 62.300 0.104 0.000 1.024 85 V CB -0.665 31.221 31.823 0.105 0.000 0.651 85 V HN 0.740 nan 8.190 nan 0.000 0.449 86 W N 1.354 122.673 121.300 0.032 0.000 2.335 86 W HA -0.231 4.434 4.660 0.008 0.000 0.311 86 W C 2.015 178.553 176.519 0.032 0.000 1.213 86 W CA 1.986 59.336 57.345 0.008 0.000 1.274 86 W CB -0.260 29.159 29.460 -0.069 0.000 1.148 86 W HN 0.347 nan 8.180 nan 0.000 0.498 87 D N 0.749 120.928 120.400 -0.369 0.000 2.149 87 D HA -0.153 4.492 4.640 0.008 0.000 0.198 87 D C 2.338 178.417 176.300 -0.368 0.000 0.990 87 D CA 2.085 55.818 54.000 -0.445 0.000 0.839 87 D CB -0.793 39.909 40.800 -0.162 0.000 0.948 87 D HN 0.218 nan 8.370 nan 0.000 0.460 88 A N -0.103 122.598 122.820 -0.198 0.000 1.968 88 A HA -0.091 4.234 4.320 0.008 0.000 0.217 88 A C 1.981 179.496 177.584 -0.115 0.000 1.169 88 A CA 0.498 52.454 52.037 -0.134 0.000 0.638 88 A CB -0.667 18.299 19.000 -0.056 0.000 0.812 88 A HN 0.133 nan 8.150 nan 0.000 0.446 89 F N 0.848 120.629 119.950 -0.282 0.000 2.031 89 F HA -0.124 4.408 4.527 0.008 0.000 0.295 89 F C 2.202 177.771 175.800 -0.385 0.000 1.133 89 F CA 1.878 59.755 58.000 -0.205 0.000 1.188 89 F CB -0.632 38.261 39.000 -0.178 0.000 0.974 89 F HN 0.241 nan 8.300 nan 0.000 0.473 90 K N -0.266 119.679 120.400 -0.758 0.000 2.052 90 K HA -0.228 4.096 4.320 0.008 0.000 0.215 90 K C 2.223 178.347 176.600 -0.794 0.000 1.053 90 K CA 1.976 57.618 56.287 -1.075 0.000 0.934 90 K CB -1.029 30.648 32.500 -1.373 0.000 0.717 90 K HN 0.416 nan 8.250 nan 0.000 0.450 91 G N -0.383 108.113 108.800 -0.506 0.000 2.471 91 G HA2 -0.183 3.781 3.960 0.008 0.000 0.219 91 G HA3 -0.183 3.781 3.960 0.008 0.000 0.219 91 G C 1.469 176.196 174.900 -0.287 0.000 1.125 91 G CA 0.754 45.644 45.100 -0.350 0.000 0.775 91 G HN 0.467 nan 8.290 nan 0.000 0.548 92 A N 0.610 123.274 122.820 -0.260 0.000 1.972 92 A HA 0.150 4.475 4.320 0.008 0.000 0.219 92 A C 1.922 179.406 177.584 -0.167 0.000 1.169 92 A CA 1.706 53.568 52.037 -0.292 0.000 0.635 92 A CB -0.357 18.334 19.000 -0.515 0.000 0.810 92 A HN 0.883 nan 8.150 nan 0.000 0.446 93 F N -3.482 116.414 119.950 -0.091 0.000 2.876 93 F HA 0.487 5.018 4.527 0.008 0.000 0.344 93 F C 0.069 175.884 175.800 0.024 0.000 1.029 93 F CA -1.345 56.663 58.000 0.013 0.000 1.154 93 F CB 0.139 39.262 39.000 0.205 0.000 1.040 93 F HN -0.176 nan 8.300 nan 0.000 0.576 94 I N 2.515 122.706 120.570 -0.631 0.000 2.710 94 I HA -0.005 4.170 4.170 0.008 0.000 0.286 94 I C 1.245 177.262 176.117 -0.166 0.000 1.181 94 I CA 0.592 61.653 61.300 -0.399 0.000 1.430 94 I CB 0.133 37.842 38.000 -0.485 0.000 1.367 94 I HN 0.486 nan 8.210 nan 0.000 0.577 95 S N 3.142 118.785 115.700 -0.094 0.000 3.521 95 S HA -0.206 4.268 4.470 0.008 0.000 0.328 95 S C 0.188 174.737 174.600 -0.085 0.000 1.165 95 S CA 0.997 59.127 58.200 -0.117 0.000 0.941 95 S CB -0.939 62.164 63.200 -0.161 0.000 0.951 95 S HN 0.660 nan 8.310 nan 0.000 0.539 96 K N 0.507 120.936 120.400 0.049 0.000 2.385 96 K HA 0.398 4.723 4.320 0.008 0.000 0.248 96 K C -0.330 176.454 176.600 0.307 0.000 0.955 96 K CA -0.947 55.450 56.287 0.183 0.000 0.816 96 K CB 1.016 33.594 32.500 0.130 0.000 1.250 96 K HN 0.220 nan 8.250 nan 0.000 0.434 97 H N 3.964 123.256 119.070 0.371 0.000 2.899 97 H HA 0.075 4.636 4.556 0.008 0.000 0.303 97 H C -1.906 173.519 175.328 0.162 0.000 1.042 97 H CA -1.746 54.480 56.048 0.296 0.000 1.479 97 H CB 1.115 30.973 29.762 0.160 0.000 1.493 97 H HN 0.293 nan 8.280 nan 0.000 0.534 98 P HA -0.059 nan 4.420 nan 0.000 0.231 98 P C 0.835 178.137 177.300 0.004 0.000 1.158 98 P CA 0.695 63.776 63.100 -0.031 0.000 0.763 98 P CB 0.012 31.526 31.700 -0.310 0.000 0.805 99 c N -1.104 117.677 118.600 0.302 0.000 2.906 99 c HA 0.208 4.782 4.570 0.008 0.000 0.274 99 c C 1.115 175.258 174.090 0.087 0.000 1.257 99 c CA 0.088 56.494 56.329 0.127 0.000 1.695 99 c CB -0.935 41.677 42.510 0.170 0.000 1.958 99 c HN 0.206 nan 8.230 nan 0.000 0.619 100 D N 0.469 120.956 120.400 0.144 0.000 2.571 100 D HA 0.228 4.872 4.640 0.008 0.000 0.239 100 D C 0.279 176.634 176.300 0.092 0.000 1.267 100 D CA 0.051 54.095 54.000 0.073 0.000 0.823 100 D CB 0.290 41.123 40.800 0.054 0.000 1.056 100 D HN 0.244 nan 8.370 nan 0.000 0.494 101 I N 1.906 122.539 120.570 0.106 0.000 2.575 101 I HA 0.121 4.296 4.170 0.008 0.000 0.285 101 I C 1.211 177.397 176.117 0.114 0.000 1.085 101 I CA 0.251 61.621 61.300 0.117 0.000 1.403 101 I CB 0.846 38.942 38.000 0.159 0.000 1.409 101 I HN -0.070 nan 8.210 nan 0.000 0.557 102 T N 0.934 115.553 114.554 0.109 0.000 2.901 102 T HA 0.377 4.732 4.350 0.008 0.000 0.293 102 T C 0.854 175.652 174.700 0.163 0.000 1.084 102 T CA -0.786 61.382 62.100 0.113 0.000 1.008 102 T CB 2.060 70.969 68.868 0.069 0.000 1.170 102 T HN 0.566 nan 8.240 nan 0.000 0.509 103 E N 0.656 120.944 120.200 0.146 0.000 2.108 103 E HA -0.295 4.059 4.350 0.008 0.000 0.203 103 E C 1.684 178.367 176.600 0.138 0.000 1.022 103 E CA 2.212 58.702 56.400 0.151 0.000 0.823 103 E CB -0.181 29.566 29.700 0.077 0.000 0.744 103 E HN 0.774 nan 8.360 nan 0.000 0.456 104 E N 0.865 121.113 120.200 0.081 0.000 2.160 104 E HA -0.182 4.172 4.350 0.008 0.000 0.195 104 E C 1.685 178.305 176.600 0.032 0.000 0.991 104 E CA 1.158 57.588 56.400 0.049 0.000 0.810 104 E CB -0.105 29.612 29.700 0.029 0.000 0.742 104 E HN 0.249 nan 8.360 nan 0.000 0.466 105 D N -0.336 120.074 120.400 0.016 0.000 2.182 105 D HA -0.159 4.485 4.640 0.008 0.000 0.201 105 D C 0.978 177.188 176.300 -0.150 0.000 0.986 105 D CA 1.082 55.025 54.000 -0.095 0.000 0.847 105 D CB -0.071 40.624 40.800 -0.176 0.000 0.942 105 D HN 0.373 nan 8.370 nan 0.000 0.467 106 Y N 0.645 120.966 120.300 0.035 0.000 2.461 106 Y HA 0.039 4.593 4.550 0.007 0.000 0.277 106 Y C 2.171 178.051 175.900 -0.034 0.000 1.182 106 Y CA -0.195 57.908 58.100 0.005 0.000 1.276 106 Y CB 0.379 38.845 38.460 0.011 0.000 1.087 106 Y HN -0.196 nan 8.280 nan 0.000 0.519 107 Q N 0.321 120.172 119.800 0.086 0.000 2.084 107 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 107 Q C -0.568 175.444 176.000 0.019 0.000 0.978 107 Q CA 1.465 57.292 55.803 0.041 0.000 0.844 107 Q CB -1.709 27.043 28.738 0.023 0.000 0.898 107 Q HN 0.390 nan 8.270 nan 0.000 0.426 108 P HA -0.138 nan 4.420 nan 0.000 0.215 108 P C 1.590 178.888 177.300 -0.002 0.000 1.153 108 P CA 0.736 63.831 63.100 -0.008 0.000 0.853 108 P CB -0.126 31.556 31.700 -0.030 0.000 0.788 109 L N -1.259 119.968 121.223 0.007 0.000 2.012 109 L HA -0.175 4.170 4.340 0.008 0.000 0.210 109 L C 2.148 179.010 176.870 -0.014 0.000 1.073 109 L CA 2.119 56.956 54.840 -0.006 0.000 0.748 109 L CB -1.216 40.836 42.059 -0.012 0.000 0.891 109 L HN -0.111 nan 8.230 nan 0.000 0.431 110 M N -0.664 118.932 119.600 -0.008 0.000 2.117 110 M HA -0.232 4.252 4.480 0.008 0.000 0.262 110 M C 2.287 178.581 176.300 -0.011 0.000 1.065 110 M CA 1.696 56.978 55.300 -0.030 0.000 1.114 110 M CB -1.224 31.357 32.600 -0.032 0.000 1.361 110 M HN 0.336 nan 8.290 nan 0.000 0.408 111 K N 0.909 121.309 120.400 -0.000 0.000 2.009 111 K HA -0.122 4.203 4.320 0.008 0.000 0.210 111 K C 1.986 178.597 176.600 0.020 0.000 1.049 111 K CA 1.257 57.548 56.287 0.007 0.000 0.929 111 K CB -0.129 32.374 32.500 0.006 0.000 0.714 111 K HN 0.264 nan 8.250 nan 0.000 0.440 112 L N -0.235 121.000 121.223 0.020 0.000 2.201 112 L HA -0.045 4.300 4.340 0.008 0.000 0.212 112 L C 2.193 179.089 176.870 0.043 0.000 1.105 112 L CA 1.044 55.907 54.840 0.038 0.000 0.775 112 L CB -0.258 41.818 42.059 0.030 0.000 0.913 112 L HN 0.407 nan 8.230 nan 0.000 0.440 113 G N -1.034 107.774 108.800 0.013 0.000 3.141 113 G HA2 -0.013 3.952 3.960 0.008 0.000 0.218 113 G HA3 -0.013 3.952 3.960 0.008 0.000 0.218 113 G C 0.548 175.453 174.900 0.009 0.000 1.170 113 G CA -0.183 44.914 45.100 -0.006 0.000 0.769 113 G HN 0.169 nan 8.290 nan 0.000 0.546 114 T N 0.724 115.297 114.554 0.033 0.000 2.891 114 T HA 0.226 4.581 4.350 0.008 0.000 0.296 114 T C -0.101 174.634 174.700 0.057 0.000 1.025 114 T CA 0.731 62.852 62.100 0.034 0.000 1.149 114 T CB 0.798 69.686 68.868 0.032 0.000 1.007 114 T HN 0.463 nan 8.240 nan 0.000 0.528 115 Q N 1.821 121.644 119.800 0.040 0.000 2.364 115 Q HA 0.258 4.602 4.340 0.008 0.000 0.257 115 Q C -1.606 174.408 176.000 0.023 0.000 0.956 115 Q CA -0.565 55.266 55.803 0.047 0.000 0.924 115 Q CB 1.431 30.191 28.738 0.037 0.000 1.413 115 Q HN 0.599 nan 8.270 nan 0.000 0.418 116 T N 3.257 117.817 114.554 0.011 0.000 2.738 116 T HA 0.412 4.767 4.350 0.008 0.000 0.298 116 T C 0.014 174.669 174.700 -0.075 0.000 0.962 116 T CA -0.393 61.696 62.100 -0.019 0.000 0.972 116 T CB 0.603 69.463 68.868 -0.012 0.000 0.928 116 T HN 0.457 nan 8.240 nan 0.000 0.474 117 V N 2.493 122.326 119.914 -0.136 0.000 2.716 117 V HA 0.670 4.795 4.120 0.008 0.000 0.304 117 V C -2.654 173.321 176.094 -0.199 0.000 1.053 117 V CA -2.799 59.298 62.300 -0.339 0.000 0.984 117 V CB 0.737 32.186 31.823 -0.624 0.000 1.021 117 V HN 0.475 nan 8.190 nan 0.000 0.467 118 P HA 0.145 nan 4.420 nan 0.000 0.261 118 P C 0.968 178.262 177.300 -0.010 0.000 1.203 118 P CA 0.175 63.263 63.100 -0.019 0.000 0.767 118 P CB 0.138 31.892 31.700 0.089 0.000 0.785 119 c N 1.670 120.255 118.600 -0.025 0.000 2.432 119 c HA -0.072 4.503 4.570 0.008 0.000 0.282 119 c C 1.606 175.682 174.090 -0.024 0.000 1.388 119 c CA 0.507 56.805 56.329 -0.052 0.000 1.777 119 c CB -1.480 40.995 42.510 -0.059 0.000 1.882 119 c HN 0.555 nan 8.230 nan 0.000 0.520 120 N N 0.107 118.821 118.700 0.023 0.000 2.370 120 N HA 0.010 4.754 4.740 0.008 0.000 0.198 120 N C 0.477 176.053 175.510 0.110 0.000 1.156 120 N CA 0.363 53.441 53.050 0.046 0.000 0.839 120 N CB -0.386 38.132 38.487 0.052 0.000 0.989 120 N HN 0.449 nan 8.380 nan 0.000 0.468 121 K N 0.833 121.322 120.400 0.149 0.000 2.758 121 K HA 0.383 4.708 4.320 0.008 0.000 0.208 121 K C -0.343 176.443 176.600 0.309 0.000 1.091 121 K CA -0.293 56.149 56.287 0.260 0.000 1.059 121 K CB 0.799 33.517 32.500 0.363 0.000 0.801 121 K HN 0.240 nan 8.250 nan 0.000 0.470 122 I N 1.587 122.268 120.570 0.187 0.000 2.377 122 I HA 0.268 4.442 4.170 0.008 0.000 0.293 122 I C -0.738 175.472 176.117 0.155 0.000 0.987 122 I CA -1.275 60.116 61.300 0.152 0.000 1.185 122 I CB 1.577 39.499 38.000 -0.130 0.000 1.341 122 I HN -0.130 nan 8.210 nan 0.000 0.455 123 L N 8.202 129.576 121.223 0.252 0.000 2.377 123 L HA 0.524 4.868 4.340 0.008 0.000 0.270 123 L C -0.901 176.127 176.870 0.263 0.000 0.991 123 L CA -0.115 54.821 54.840 0.160 0.000 0.851 123 L CB 0.989 43.158 42.059 0.183 0.000 1.218 123 L HN 0.422 nan 8.230 nan 0.000 0.420 124 L N 4.410 125.702 121.223 0.116 0.000 2.431 124 L HA 0.634 4.979 4.340 0.008 0.000 0.260 124 L C -0.537 176.337 176.870 0.007 0.000 1.098 124 L CA -0.655 54.220 54.840 0.058 0.000 0.800 124 L CB 1.170 43.225 42.059 -0.006 0.000 1.210 124 L HN 0.686 nan 8.230 nan 0.000 0.465 125 W N -0.478 120.737 121.300 -0.141 0.000 3.137 125 W HA 0.600 5.264 4.660 0.007 0.000 0.324 125 W C -1.546 174.818 176.519 -0.258 0.000 1.253 125 W CA -0.896 56.314 57.345 -0.226 0.000 1.183 125 W CB 1.458 30.831 29.460 -0.145 0.000 1.424 125 W HN 0.402 nan 8.180 nan 0.000 0.566 126 S N 1.724 117.436 115.700 0.020 0.000 2.707 126 S HA 0.527 5.002 4.470 0.008 0.000 0.303 126 S C 0.048 174.783 174.600 0.225 0.000 1.132 126 S CA -0.322 57.901 58.200 0.037 0.000 1.046 126 S CB 0.719 63.896 63.200 -0.039 0.000 1.004 126 S HN 0.616 nan 8.310 nan 0.000 0.483 127 R N 1.849 122.555 120.500 0.344 0.000 3.936 127 R HA -0.120 4.225 4.340 0.008 0.000 0.366 127 R C -0.153 176.201 176.300 0.091 0.000 1.158 127 R CA 1.292 57.498 56.100 0.176 0.000 0.969 127 R CB -2.376 27.964 30.300 0.066 0.000 1.504 127 R HN 0.730 nan 8.270 nan 0.000 0.538 128 I N -0.379 120.241 120.570 0.083 0.000 2.761 128 I HA 0.099 4.274 4.170 0.008 0.000 0.321 128 I C 1.098 176.955 176.117 -0.433 0.000 1.493 128 I CA -0.276 60.949 61.300 -0.124 0.000 0.792 128 I CB 0.099 38.080 38.000 -0.033 0.000 2.059 128 I HN 0.227 nan 8.210 nan 0.000 0.582 129 K N -0.401 119.435 120.400 -0.939 0.000 2.228 129 K HA -0.060 4.265 4.320 0.008 0.000 0.202 129 K C 0.756 176.712 176.600 -1.073 0.000 1.051 129 K CA 1.063 56.290 56.287 -1.767 0.000 0.960 129 K CB 0.117 31.078 32.500 -2.566 0.000 0.743 129 K HN 0.280 nan 8.250 nan 0.000 0.458 130 D N 1.940 121.996 120.400 -0.572 0.000 2.092 130 D HA -0.198 4.447 4.640 0.008 0.000 0.193 130 D C 1.963 178.161 176.300 -0.169 0.000 0.994 130 D CA 1.087 54.913 54.000 -0.291 0.000 0.828 130 D CB -0.265 40.439 40.800 -0.159 0.000 0.963 130 D HN 0.179 nan 8.370 nan 0.000 0.450 131 L N 0.562 121.706 121.223 -0.131 0.000 2.042 131 L HA -0.231 4.113 4.340 0.008 0.000 0.210 131 L C 2.293 179.195 176.870 0.054 0.000 1.076 131 L CA 1.553 56.391 54.840 -0.002 0.000 0.749 131 L CB -0.334 41.732 42.059 0.011 0.000 0.893 131 L HN -0.030 nan 8.230 nan 0.000 0.432 132 A N -0.900 121.861 122.820 -0.099 0.000 1.908 132 A HA -0.281 4.043 4.320 0.008 0.000 0.218 132 A C 1.870 179.546 177.584 0.154 0.000 1.181 132 A CA 1.862 53.898 52.037 -0.001 0.000 0.627 132 A CB -1.008 17.881 19.000 -0.186 0.000 0.818 132 A HN 0.656 nan 8.150 nan 0.000 0.445 133 H N -1.105 117.967 119.070 0.003 0.000 2.389 133 H HA -0.084 4.476 4.556 0.007 0.000 0.299 133 H C 2.388 177.773 175.328 0.096 0.000 1.081 133 H CA 1.178 57.261 56.048 0.058 0.000 1.345 133 H CB 0.044 29.805 29.762 -0.002 0.000 1.393 133 H HN 0.611 nan 8.280 nan 0.000 0.520 134 Q N 0.103 120.024 119.800 0.202 0.000 2.084 134 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 134 Q C 1.956 178.058 176.000 0.170 0.000 0.978 134 Q CA 1.397 57.289 55.803 0.148 0.000 0.844 134 Q CB -0.141 28.668 28.738 0.117 0.000 0.898 134 Q HN 0.407 nan 8.270 nan 0.000 0.426 135 F N 1.624 121.642 119.950 0.114 0.000 2.095 135 F HA -0.259 4.273 4.527 0.007 0.000 0.298 135 F C 2.526 178.383 175.800 0.095 0.000 1.104 135 F CA 1.990 60.069 58.000 0.132 0.000 1.232 135 F CB -0.488 38.670 39.000 0.263 0.000 0.987 135 F HN 0.104 nan 8.300 nan 0.000 0.475 136 T N -2.216 112.526 114.554 0.313 0.000 2.962 136 T HA -0.173 4.181 4.350 0.008 0.000 0.270 136 T C 1.703 176.400 174.700 -0.004 0.000 1.088 136 T CA 1.373 63.558 62.100 0.142 0.000 1.127 136 T CB -0.516 68.479 68.868 0.213 0.000 0.883 136 T HN 0.468 nan 8.240 nan 0.000 0.493 137 Q N 0.003 119.817 119.800 0.024 0.000 2.435 137 Q HA 0.129 4.473 4.340 0.008 0.000 0.207 137 Q C 2.045 177.998 176.000 -0.079 0.000 0.956 137 Q CA 0.504 56.298 55.803 -0.015 0.000 0.917 137 Q CB 0.102 28.854 28.738 0.024 0.000 0.997 137 Q HN 0.464 nan 8.270 nan 0.000 0.497 138 V N -0.638 119.190 119.914 -0.144 0.000 2.490 138 V HA -0.059 4.066 4.120 0.008 0.000 0.238 138 V C 0.760 176.687 176.094 -0.277 0.000 1.056 138 V CA 0.578 62.752 62.300 -0.210 0.000 1.075 138 V CB 0.188 31.851 31.823 -0.268 0.000 0.746 138 V HN 0.126 nan 8.190 nan 0.000 0.479 139 Q N 1.158 120.699 119.800 -0.431 0.000 2.837 139 Q HA 0.136 4.481 4.340 0.008 0.000 0.235 139 Q C 1.051 176.921 176.000 -0.217 0.000 1.348 139 Q CA 0.212 55.788 55.803 -0.378 0.000 0.990 139 Q CB -0.144 28.226 28.738 -0.614 0.000 1.570 139 Q HN 0.232 nan 8.270 nan 0.000 0.575 140 R N 1.299 121.694 120.500 -0.175 0.000 2.395 140 R HA -0.118 4.227 4.340 0.008 0.000 0.203 140 R C 0.091 176.268 176.300 -0.206 0.000 1.076 140 R CA 0.617 56.617 56.100 -0.167 0.000 1.059 140 R CB 0.259 30.487 30.300 -0.119 0.000 0.860 140 R HN 0.528 nan 8.270 nan 0.000 0.476 141 D N -0.720 119.583 120.400 -0.163 0.000 2.327 141 D HA 0.073 4.718 4.640 0.008 0.000 0.205 141 D C 0.279 176.522 176.300 -0.095 0.000 0.989 141 D CA 0.689 54.647 54.000 -0.070 0.000 0.873 141 D CB 0.497 41.303 40.800 0.010 0.000 0.955 141 D HN -0.046 nan 8.370 nan 0.000 0.515 142 M N -0.015 119.461 119.600 -0.207 0.000 2.598 142 M HA 0.361 4.845 4.480 0.008 0.000 0.317 142 M C -1.074 175.090 176.300 -0.226 0.000 1.179 142 M CA -0.565 54.744 55.300 0.015 0.000 0.936 142 M CB 2.006 34.760 32.600 0.256 0.000 1.713 142 M HN -0.254 nan 8.290 nan 0.000 0.460 143 F N -0.061 120.081 119.950 0.321 0.000 2.556 143 F HA 0.516 5.047 4.527 0.007 0.000 0.314 143 F C 0.713 176.808 175.800 0.490 0.000 1.106 143 F CA -0.688 57.539 58.000 0.380 0.000 0.911 143 F CB 2.037 41.269 39.000 0.387 0.000 1.190 143 F HN 0.582 nan 8.300 nan 0.000 0.448 144 T N -0.592 114.329 114.554 0.611 0.000 2.910 144 T HA 0.316 4.670 4.350 0.008 0.000 0.279 144 T C 0.709 175.603 174.700 0.324 0.000 0.989 144 T CA -0.718 61.746 62.100 0.608 0.000 0.968 144 T CB 1.185 70.462 68.868 0.682 0.000 1.135 144 T HN 0.527 nan 8.240 nan 0.000 0.562 145 L N 0.530 121.719 121.223 -0.055 0.000 2.083 145 L HA 0.089 4.434 4.340 0.008 0.000 0.209 145 L C 2.101 178.961 176.870 -0.017 0.000 1.083 145 L CA 1.846 56.322 54.840 -0.607 0.000 0.752 145 L CB -1.409 40.462 42.059 -0.313 0.000 0.899 145 L HN 0.760 nan 8.230 nan 0.000 0.433 146 E N -0.430 119.935 120.200 0.275 0.000 2.478 146 E HA -0.095 4.260 4.350 0.008 0.000 0.198 146 E C 1.372 178.116 176.600 0.241 0.000 1.046 146 E CA 0.629 57.189 56.400 0.267 0.000 0.870 146 E CB -0.234 29.583 29.700 0.196 0.000 0.818 146 E HN 0.524 nan 8.360 nan 0.000 0.527 147 D N 0.236 120.801 120.400 0.274 0.000 2.349 147 D HA -0.028 4.616 4.640 0.008 0.000 0.215 147 D C 0.634 177.166 176.300 0.386 0.000 1.016 147 D CA 0.539 54.769 54.000 0.383 0.000 0.870 147 D CB 0.171 41.242 40.800 0.453 0.000 0.917 147 D HN 0.244 nan 8.370 nan 0.000 0.524 148 T N -1.335 113.323 114.554 0.173 0.000 2.874 148 T HA 0.182 4.536 4.350 0.008 0.000 0.281 148 T C 1.315 175.781 174.700 -0.391 0.000 0.994 148 T CA -0.802 61.291 62.100 -0.011 0.000 1.015 148 T CB 1.898 70.735 68.868 -0.052 0.000 1.028 148 T HN -0.160 nan 8.240 nan 0.000 0.523 149 L N 1.050 121.871 121.223 -0.669 0.000 2.046 149 L HA 0.076 4.421 4.340 0.008 0.000 0.208 149 L C 2.085 178.720 176.870 -0.392 0.000 1.077 149 L CA 1.612 55.802 54.840 -1.084 0.000 0.747 149 L CB -1.085 40.557 42.059 -0.694 0.000 0.896 149 L HN 0.813 nan 8.230 nan 0.000 0.432 150 L N -0.856 120.259 121.223 -0.181 0.000 2.095 150 L HA 0.085 4.430 4.340 0.008 0.000 0.204 150 L C 2.608 179.553 176.870 0.124 0.000 1.080 150 L CA 0.935 55.764 54.840 -0.018 0.000 0.759 150 L CB -1.448 40.586 42.059 -0.042 0.000 0.914 150 L HN 0.370 nan 8.230 nan 0.000 0.439 151 G N -0.473 108.390 108.800 0.105 0.000 2.476 151 G HA2 -0.383 3.582 3.960 0.008 0.000 0.218 151 G HA3 -0.383 3.582 3.960 0.008 0.000 0.218 151 G C 1.569 176.683 174.900 0.357 0.000 1.164 151 G CA 1.144 46.435 45.100 0.318 0.000 0.768 151 G HN 0.372 nan 8.290 nan 0.000 0.560 152 Y N 1.123 121.466 120.300 0.072 0.000 2.242 152 Y HA 0.031 4.586 4.550 0.009 0.000 0.291 152 Y C 2.591 178.543 175.900 0.088 0.000 1.137 152 Y CA 1.228 59.373 58.100 0.076 0.000 1.181 152 Y CB -0.135 38.331 38.460 0.011 0.000 0.989 152 Y HN 0.121 nan 8.280 nan 0.000 0.527 153 L N -0.569 120.764 121.223 0.183 0.000 2.093 153 L HA -0.163 4.182 4.340 0.008 0.000 0.208 153 L C 2.502 179.410 176.870 0.064 0.000 1.085 153 L CA 1.293 56.199 54.840 0.111 0.000 0.755 153 L CB -0.721 41.427 42.059 0.148 0.000 0.904 153 L HN 0.319 nan 8.230 nan 0.000 0.435 154 A N -1.795 121.094 122.820 0.115 0.000 2.220 154 A HA -0.012 4.312 4.320 0.008 0.000 0.211 154 A C 0.574 178.480 177.584 0.536 0.000 1.176 154 A CA -0.226 51.902 52.037 0.151 0.000 0.834 154 A CB -0.180 18.560 19.000 -0.434 0.000 0.868 154 A HN 0.222 nan 8.150 nan 0.000 0.488 155 D N 1.497 122.200 120.400 0.505 0.000 2.531 155 D HA 0.085 4.730 4.640 0.008 0.000 0.239 155 D C -0.070 176.420 176.300 0.316 0.000 1.144 155 D CA 1.094 55.381 54.000 0.478 0.000 0.869 155 D CB 0.088 41.043 40.800 0.259 0.000 1.160 155 D HN 0.270 nan 8.370 nan 0.000 0.484 156 D N 1.166 121.743 120.400 0.296 0.000 3.046 156 D HA -0.206 4.439 4.640 0.008 0.000 0.210 156 D C 0.057 176.497 176.300 0.234 0.000 1.124 156 D CA 0.673 54.788 54.000 0.192 0.000 0.986 156 D CB -1.170 39.700 40.800 0.116 0.000 1.118 156 D HN 0.393 nan 8.370 nan 0.000 0.416 157 L N -0.418 121.032 121.223 0.377 0.000 2.400 157 L HA 0.610 4.954 4.340 0.008 0.000 0.264 157 L C 0.892 177.961 176.870 0.333 0.000 1.061 157 L CA -0.293 54.778 54.840 0.384 0.000 0.799 157 L CB 1.634 44.027 42.059 0.557 0.000 1.240 157 L HN -0.211 nan 8.230 nan 0.000 0.461 158 T N -0.561 114.081 114.554 0.146 0.000 2.903 158 T HA 0.643 4.998 4.350 0.008 0.000 0.299 158 T C -1.672 172.854 174.700 -0.290 0.000 1.093 158 T CA -0.449 61.556 62.100 -0.158 0.000 1.002 158 T CB 1.826 70.601 68.868 -0.155 0.000 1.127 158 T HN 0.665 nan 8.240 nan 0.000 0.488 159 W N 0.516 121.437 121.300 -0.632 0.000 3.275 159 W HA 0.668 5.333 4.660 0.007 0.000 0.306 159 W C -1.400 174.684 176.519 -0.726 0.000 1.259 159 W CA -1.255 55.504 57.345 -0.976 0.000 1.194 159 W CB 0.070 28.490 29.460 -1.733 0.000 1.375 159 W HN 1.046 nan 8.180 nan 0.000 0.564 160 c N 0.911 119.251 118.600 -0.433 0.000 3.253 160 c HA 0.982 5.557 4.570 0.008 0.000 0.342 160 c C 0.246 174.453 174.090 0.196 0.000 1.306 160 c CA -0.018 56.194 56.329 -0.196 0.000 1.207 160 c CB 1.302 43.657 42.510 -0.258 0.000 1.479 160 c HN 1.674 nan 8.230 nan 0.000 0.469 161 G N -0.065 108.944 108.800 0.348 0.000 3.212 161 G HA2 0.869 4.834 3.960 0.008 0.000 0.188 161 G HA3 0.869 4.834 3.960 0.008 0.000 0.188 161 G C -1.390 173.620 174.900 0.184 0.000 1.254 161 G CA -0.564 44.715 45.100 0.299 0.000 0.957 161 G HN 0.997 nan 8.290 nan 0.000 0.596 162 E N -1.119 119.165 120.200 0.140 0.000 2.343 162 E HA 0.261 4.616 4.350 0.008 0.000 0.278 162 E C -0.191 176.487 176.600 0.129 0.000 0.910 162 E CA -0.823 55.659 56.400 0.136 0.000 0.757 162 E CB 2.618 32.378 29.700 0.100 0.000 1.218 162 E HN 0.255 nan 8.360 nan 0.000 0.435 163 F N 2.641 122.608 119.950 0.029 0.000 2.095 163 F HA -0.174 4.357 4.527 0.007 0.000 0.298 163 F C 1.382 177.209 175.800 0.046 0.000 1.104 163 F CA 1.801 59.840 58.000 0.065 0.000 1.232 163 F CB 0.277 39.358 39.000 0.135 0.000 0.987 163 F HN 0.493 nan 8.300 nan 0.000 0.475 164 D N -0.006 120.412 120.400 0.031 0.000 2.371 164 D HA 0.025 4.670 4.640 0.008 0.000 0.234 164 D C 0.321 176.554 176.300 -0.112 0.000 1.049 164 D CA 0.780 54.736 54.000 -0.072 0.000 0.907 164 D CB 0.039 40.879 40.800 0.066 0.000 0.891 164 D HN 0.162 nan 8.370 nan 0.000 0.531 165 T N -1.683 112.802 114.554 -0.116 0.000 2.775 165 T HA 0.083 4.438 4.350 0.008 0.000 0.320 165 T C 0.031 174.695 174.700 -0.060 0.000 1.597 165 T CA -0.600 61.462 62.100 -0.064 0.000 1.022 165 T CB 1.491 70.350 68.868 -0.015 0.000 1.485 165 T HN -0.152 nan 8.240 nan 0.000 0.494 166 S N 0.803 116.477 115.700 -0.043 0.000 2.614 166 S HA 0.336 4.810 4.470 0.008 0.000 0.230 166 S C 0.321 174.920 174.600 -0.001 0.000 0.952 166 S CA -0.400 57.773 58.200 -0.045 0.000 0.949 166 S CB -0.281 62.888 63.200 -0.051 0.000 0.786 166 S HN 0.446 nan 8.310 nan 0.000 0.478 167 K N 1.384 121.800 120.400 0.028 0.000 2.174 167 K HA 0.407 4.732 4.320 0.008 0.000 0.275 167 K C -0.220 176.429 176.600 0.083 0.000 1.015 167 K CA -0.489 55.842 56.287 0.073 0.000 0.933 167 K CB 0.937 33.486 32.500 0.081 0.000 1.025 167 K HN 0.291 nan 8.250 nan 0.000 0.463 168 I N 2.639 123.267 120.570 0.097 0.000 2.648 168 I HA -0.092 4.082 4.170 0.008 0.000 0.284 168 I C 0.626 176.657 176.117 -0.142 0.000 1.153 168 I CA -0.026 61.268 61.300 -0.009 0.000 1.426 168 I CB 0.279 38.199 38.000 -0.133 0.000 1.381 168 I HN 0.497 nan 8.210 nan 0.000 0.571 169 N N 6.294 124.924 118.700 -0.117 0.000 2.469 169 N HA 0.099 4.844 4.740 0.008 0.000 0.239 169 N C -0.097 175.333 175.510 -0.134 0.000 1.053 169 N CA 0.074 53.102 53.050 -0.037 0.000 0.937 169 N CB 0.408 38.943 38.487 0.079 0.000 1.163 169 N HN 0.377 nan 8.380 nan 0.000 0.509 170 Y N 1.181 121.536 120.300 0.092 0.000 2.482 170 Y HA 0.159 4.713 4.550 0.007 0.000 0.270 170 Y C 2.005 177.941 175.900 0.061 0.000 1.152 170 Y CA 0.094 58.237 58.100 0.071 0.000 1.292 170 Y CB 0.627 39.129 38.460 0.070 0.000 1.070 170 Y HN 0.515 nan 8.280 nan 0.000 0.528 171 Q N -0.030 119.876 119.800 0.176 0.000 2.134 171 Q HA 0.056 4.401 4.340 0.008 0.000 0.195 171 Q C 0.570 176.641 176.000 0.118 0.000 0.958 171 Q CA 1.199 57.081 55.803 0.132 0.000 0.840 171 Q CB 0.379 29.174 28.738 0.095 0.000 0.918 171 Q HN 0.388 nan 8.270 nan 0.000 0.467 172 S N -1.690 114.095 115.700 0.141 0.000 2.588 172 S HA 0.594 5.069 4.470 0.008 0.000 0.269 172 S C -0.997 173.737 174.600 0.222 0.000 1.157 172 S CA -1.005 57.300 58.200 0.175 0.000 0.824 172 S CB 1.885 65.214 63.200 0.215 0.000 1.126 172 S HN 0.213 nan 8.310 nan 0.000 0.464 173 c N 1.063 119.731 118.600 0.112 0.000 3.241 173 c HA 0.760 5.335 4.570 0.008 0.000 0.312 173 c C -2.855 171.069 174.090 -0.276 0.000 1.350 173 c CA -1.297 54.921 56.329 -0.186 0.000 1.415 173 c CB 1.820 44.175 42.510 -0.258 0.000 1.770 173 c HN 0.777 nan 8.230 nan 0.000 0.466 174 P HA 0.162 nan 4.420 nan 0.000 0.271 174 P C -1.061 176.126 177.300 -0.188 0.000 1.226 174 P CA 0.395 63.166 63.100 -0.547 0.000 0.765 174 P CB 0.250 31.432 31.700 -0.862 0.000 0.835 175 D N 2.441 122.826 120.400 -0.025 0.000 2.343 175 D HA 0.014 4.659 4.640 0.008 0.000 0.255 175 D C 0.887 177.235 176.300 0.080 0.000 1.187 175 D CA -0.294 53.736 54.000 0.050 0.000 0.875 175 D CB 0.326 41.177 40.800 0.085 0.000 1.136 175 D HN 0.369 nan 8.370 nan 0.000 0.469 176 W N 4.827 126.085 121.300 -0.071 0.000 2.305 176 W HA -0.247 4.416 4.660 0.006 0.000 0.308 176 W C 1.911 178.411 176.519 -0.032 0.000 1.226 176 W CA 1.339 58.649 57.345 -0.059 0.000 1.253 176 W CB 0.083 29.514 29.460 -0.047 0.000 1.146 176 W HN 0.486 nan 8.180 nan 0.000 0.507 177 R N -0.150 120.456 120.500 0.177 0.000 2.075 177 R HA 0.003 4.348 4.340 0.008 0.000 0.220 177 R C 2.156 178.419 176.300 -0.062 0.000 1.118 177 R CA 1.370 57.462 56.100 -0.014 0.000 0.986 177 R CB -0.159 30.301 30.300 0.267 0.000 0.884 177 R HN 0.061 nan 8.270 nan 0.000 0.439 178 K N -0.450 119.961 120.400 0.019 0.000 2.314 178 K HA 0.035 4.360 4.320 0.008 0.000 0.198 178 K C 0.690 177.305 176.600 0.026 0.000 1.045 178 K CA 0.784 57.084 56.287 0.022 0.000 0.988 178 K CB 0.383 32.919 32.500 0.060 0.000 0.783 178 K HN 0.159 nan 8.250 nan 0.000 0.484 179 D N -0.536 119.874 120.400 0.017 0.000 3.094 179 D HA 0.108 4.753 4.640 0.008 0.000 0.267 179 D C 0.418 176.704 176.300 -0.025 0.000 1.542 179 D CA 0.684 54.732 54.000 0.080 0.000 1.157 179 D CB 0.572 41.457 40.800 0.142 0.000 1.098 179 D HN 0.247 nan 8.370 nan 0.000 0.340 180 c N -0.175 118.347 118.600 -0.131 0.000 3.241 180 c HA 0.532 5.106 4.570 0.008 0.000 0.348 180 c C 1.244 175.169 174.090 -0.275 0.000 1.180 180 c CA -0.511 55.705 56.329 -0.189 0.000 1.273 180 c CB 1.057 43.502 42.510 -0.110 0.000 1.620 180 c HN 0.298 nan 8.230 nan 0.000 0.510 181 S N 0.416 115.887 115.700 -0.383 0.000 2.501 181 S HA 0.005 4.479 4.470 0.008 0.000 0.220 181 S C 0.406 174.968 174.600 -0.062 0.000 0.997 181 S CA 0.438 58.373 58.200 -0.441 0.000 0.919 181 S CB -0.472 62.324 63.200 -0.674 0.000 0.778 181 S HN 0.822 nan 8.310 nan 0.000 0.523 182 N N 4.270 122.936 118.700 -0.057 0.000 3.331 182 N HA 0.174 4.919 4.740 0.008 0.000 0.303 182 N C -0.519 174.998 175.510 0.012 0.000 1.326 182 N CA -0.065 52.996 53.050 0.018 0.000 1.207 182 N CB -0.185 38.317 38.487 0.024 0.000 1.477 182 N HN 0.726 nan 8.380 nan 0.000 0.541 183 N N -0.750 117.950 118.700 -0.000 0.000 2.485 183 N HA 0.377 5.122 4.740 0.008 0.000 0.280 183 N C -2.307 173.196 175.510 -0.012 0.000 1.205 183 N CA -1.480 51.526 53.050 -0.073 0.000 0.959 183 N CB 1.764 40.136 38.487 -0.192 0.000 1.206 183 N HN -0.234 nan 8.380 nan 0.000 0.545 184 P HA -0.089 nan 4.420 nan 0.000 0.215 184 P C 1.630 178.906 177.300 -0.040 0.000 1.153 184 P CA 0.799 63.937 63.100 0.063 0.000 0.853 184 P CB 0.256 31.872 31.700 -0.140 0.000 0.788 185 V N -0.374 119.222 119.914 -0.530 0.000 2.270 185 V HA -0.203 3.921 4.120 0.008 0.000 0.245 185 V C 2.318 178.450 176.094 0.064 0.000 1.043 185 V CA 2.403 64.366 62.300 -0.562 0.000 1.014 185 V CB -1.407 30.014 31.823 -0.670 0.000 0.645 185 V HN 0.138 nan 8.190 nan 0.000 0.447 186 S N 0.110 115.871 115.700 0.102 0.000 2.368 186 S HA -0.161 4.314 4.470 0.008 0.000 0.225 186 S C 2.008 176.733 174.600 0.208 0.000 1.030 186 S CA 1.486 59.817 58.200 0.220 0.000 0.999 186 S CB -0.302 63.073 63.200 0.293 0.000 0.844 186 S HN 0.379 nan 8.310 nan 0.000 0.459 187 V N 1.608 121.635 119.914 0.188 0.000 2.343 187 V HA -0.159 3.966 4.120 0.008 0.000 0.247 187 V C 1.893 178.022 176.094 0.059 0.000 1.051 187 V CA 1.743 64.155 62.300 0.185 0.000 1.036 187 V CB -0.884 31.106 31.823 0.279 0.000 0.654 187 V HN 0.469 nan 8.190 nan 0.000 0.451 188 F N 0.239 120.066 119.950 -0.205 0.000 2.043 188 F HA -0.241 4.291 4.527 0.008 0.000 0.297 188 F C 2.049 177.575 175.800 -0.458 0.000 1.121 188 F CA 1.886 59.453 58.000 -0.722 0.000 1.199 188 F CB -0.522 38.150 39.000 -0.546 0.000 0.968 188 F HN 0.164 nan 8.300 nan 0.000 0.478 189 W N 0.916 122.181 121.300 -0.058 0.000 2.381 189 W HA -0.109 4.555 4.660 0.007 0.000 0.301 189 W C 2.673 179.084 176.519 -0.180 0.000 1.205 189 W CA 1.430 58.696 57.345 -0.132 0.000 1.285 189 W CB -0.562 28.931 29.460 0.056 0.000 1.133 189 W HN -0.022 nan 8.180 nan 0.000 0.521 190 K N -0.202 120.250 120.400 0.087 0.000 2.103 190 K HA -0.172 4.153 4.320 0.008 0.000 0.207 190 K C 1.695 178.270 176.600 -0.042 0.000 1.048 190 K CA 1.999 58.311 56.287 0.042 0.000 0.930 190 K CB -0.323 32.218 32.500 0.067 0.000 0.716 190 K HN 0.001 nan 8.250 nan 0.000 0.444 191 T N 0.571 115.035 114.554 -0.150 0.000 2.894 191 T HA -0.060 4.295 4.350 0.008 0.000 0.258 191 T C 1.812 176.369 174.700 -0.238 0.000 1.043 191 T CA 1.183 63.182 62.100 -0.168 0.000 1.141 191 T CB 0.013 68.762 68.868 -0.200 0.000 0.873 191 T HN 0.285 nan 8.240 nan 0.000 0.449 192 V N 0.154 119.794 119.914 -0.457 0.000 2.427 192 V HA -0.074 4.051 4.120 0.008 0.000 0.248 192 V C 2.409 178.432 176.094 -0.118 0.000 1.051 192 V CA 1.674 63.734 62.300 -0.400 0.000 1.048 192 V CB -1.175 30.206 31.823 -0.736 0.000 0.666 192 V HN 0.282 nan 8.190 nan 0.000 0.456 193 S N 0.189 115.863 115.700 -0.044 0.000 2.353 193 S HA -0.199 4.276 4.470 0.008 0.000 0.222 193 S C 2.136 176.798 174.600 0.104 0.000 1.035 193 S CA 2.173 60.427 58.200 0.090 0.000 1.025 193 S CB -0.516 62.731 63.200 0.078 0.000 0.902 193 S HN 0.672 nan 8.310 nan 0.000 0.440 194 R N 0.796 121.319 120.500 0.038 0.000 2.083 194 R HA -0.084 4.261 4.340 0.008 0.000 0.237 194 R C 2.405 178.728 176.300 0.038 0.000 1.137 194 R CA 1.506 57.624 56.100 0.030 0.000 0.951 194 R CB -0.113 30.192 30.300 0.007 0.000 0.851 194 R HN 0.321 nan 8.270 nan 0.000 0.434 195 R N -0.975 119.544 120.500 0.032 0.000 2.115 195 R HA -0.105 4.240 4.340 0.008 0.000 0.226 195 R C 2.122 178.484 176.300 0.104 0.000 1.100 195 R CA 1.221 57.344 56.100 0.039 0.000 0.980 195 R CB -0.414 29.890 30.300 0.007 0.000 0.875 195 R HN 0.188 nan 8.270 nan 0.000 0.445 196 F N 1.777 121.710 119.950 -0.030 0.000 2.075 196 F HA -0.123 4.409 4.527 0.008 0.000 0.297 196 F C 2.358 178.162 175.800 0.006 0.000 1.113 196 F CA 1.368 59.367 58.000 -0.002 0.000 1.218 196 F CB -0.656 38.359 39.000 0.025 0.000 0.984 196 F HN -0.001 nan 8.300 nan 0.000 0.472 197 A N -0.227 122.614 122.820 0.035 0.000 1.908 197 A HA -0.255 4.070 4.320 0.008 0.000 0.218 197 A C 2.138 179.675 177.584 -0.079 0.000 1.181 197 A CA 2.027 54.026 52.037 -0.064 0.000 0.627 197 A CB -1.010 17.993 19.000 0.005 0.000 0.818 197 A HN 0.556 nan 8.150 nan 0.000 0.445 198 E N -0.629 119.548 120.200 -0.038 0.000 2.110 198 E HA -0.071 4.284 4.350 0.008 0.000 0.193 198 E C 1.993 178.558 176.600 -0.059 0.000 0.988 198 E CA 0.915 57.292 56.400 -0.038 0.000 0.804 198 E CB -0.206 29.484 29.700 -0.017 0.000 0.745 198 E HN 0.625 nan 8.360 nan 0.000 0.458 199 A N 0.611 123.385 122.820 -0.077 0.000 2.235 199 A HA 0.296 4.620 4.320 0.008 0.000 0.208 199 A C 1.031 178.537 177.584 -0.130 0.000 1.172 199 A CA 0.472 52.457 52.037 -0.087 0.000 0.786 199 A CB -0.103 18.856 19.000 -0.068 0.000 0.804 199 A HN 0.230 nan 8.150 nan 0.000 0.479 200 A N -0.768 121.950 122.820 -0.170 0.000 2.313 200 A HA 0.564 4.889 4.320 0.008 0.000 0.261 200 A C 0.372 177.892 177.584 -0.107 0.000 1.090 200 A CA 0.235 52.163 52.037 -0.182 0.000 0.807 200 A CB -0.151 18.717 19.000 -0.220 0.000 1.055 200 A HN 1.529 nan 8.150 nan 0.000 0.492 201 c N -0.636 117.912 118.600 -0.087 0.000 3.320 201 c HA 0.787 5.362 4.570 0.008 0.000 0.335 201 c C -0.163 173.898 174.090 -0.049 0.000 1.430 201 c CA -0.003 56.291 56.329 -0.058 0.000 1.271 201 c CB 0.448 42.933 42.510 -0.041 0.000 1.609 201 c HN 1.126 nan 8.230 nan 0.000 0.457 202 D N 0.087 120.464 120.400 -0.038 0.000 3.798 202 D HA -0.198 4.446 4.640 0.008 0.000 0.150 202 D C -0.247 176.013 176.300 -0.066 0.000 0.953 202 D CA 1.729 55.709 54.000 -0.033 0.000 1.089 202 D CB -1.309 39.488 40.800 -0.005 0.000 0.535 202 D HN 1.098 nan 8.370 nan 0.000 0.563 203 V N 1.121 120.988 119.914 -0.078 0.000 2.432 203 V HA 0.459 4.584 4.120 0.008 0.000 0.275 203 V C 0.355 176.283 176.094 -0.276 0.000 1.043 203 V CA -0.559 61.624 62.300 -0.194 0.000 0.925 203 V CB 1.458 33.166 31.823 -0.193 0.000 0.985 203 V HN 0.312 nan 8.190 nan 0.000 0.466 204 V N 5.115 124.831 119.914 -0.330 0.000 2.435 204 V HA 0.415 4.539 4.120 0.008 0.000 0.290 204 V C -0.354 175.435 176.094 -0.507 0.000 1.030 204 V CA -0.697 61.432 62.300 -0.285 0.000 0.881 204 V CB 1.438 33.164 31.823 -0.161 0.000 0.983 204 V HN 0.917 nan 8.190 nan 0.000 0.445 205 H N 2.135 121.037 119.070 -0.281 0.000 2.472 205 H HA 0.697 5.257 4.556 0.008 0.000 0.335 205 H C -0.425 174.638 175.328 -0.442 0.000 1.136 205 H CA -0.457 55.274 56.048 -0.529 0.000 1.264 205 H CB 1.906 31.107 29.762 -0.934 0.000 1.486 205 H HN 0.450 nan 8.280 nan 0.000 0.517 206 V N 4.455 124.135 119.914 -0.390 0.000 2.577 206 V HA 0.301 4.425 4.120 0.008 0.000 0.303 206 V C -0.727 175.195 176.094 -0.287 0.000 1.042 206 V CA -0.709 61.388 62.300 -0.338 0.000 0.872 206 V CB 1.266 32.827 31.823 -0.437 0.000 0.998 206 V HN 0.751 nan 8.190 nan 0.000 0.423 207 M N 7.073 126.579 119.600 -0.157 0.000 2.146 207 M HA 0.476 4.961 4.480 0.008 0.000 0.357 207 M C -0.979 175.301 176.300 -0.033 0.000 1.261 207 M CA -0.031 55.255 55.300 -0.023 0.000 1.106 207 M CB 1.054 33.690 32.600 0.060 0.000 1.612 207 M HN 0.478 nan 8.290 nan 0.000 0.470 208 L N 2.115 123.333 121.223 -0.008 0.000 2.346 208 L HA 0.396 4.740 4.340 0.008 0.000 0.274 208 L C -0.204 176.675 176.870 0.014 0.000 1.007 208 L CA -0.904 53.940 54.840 0.006 0.000 0.818 208 L CB 1.881 43.962 42.059 0.036 0.000 1.284 208 L HN 0.520 nan 8.230 nan 0.000 0.424 209 D N 1.635 122.044 120.400 0.015 0.000 2.374 209 D HA 0.115 4.760 4.640 0.008 0.000 0.240 209 D C 1.073 177.359 176.300 -0.023 0.000 1.229 209 D CA -0.052 53.944 54.000 -0.006 0.000 0.895 209 D CB 1.734 42.530 40.800 -0.008 0.000 1.046 209 D HN 0.692 nan 8.370 nan 0.000 0.498 210 G N 2.208 110.975 108.800 -0.055 0.000 2.708 210 G HA2 -0.182 3.783 3.960 0.008 0.000 0.210 210 G HA3 -0.182 3.783 3.960 0.008 0.000 0.210 210 G C 1.183 176.004 174.900 -0.132 0.000 1.141 210 G CA 0.746 45.773 45.100 -0.122 0.000 0.788 210 G HN 0.488 nan 8.290 nan 0.000 0.531 211 S N -0.731 114.920 115.700 -0.081 0.000 2.577 211 S HA 0.356 4.831 4.470 0.008 0.000 0.219 211 S C 1.077 175.654 174.600 -0.040 0.000 0.962 211 S CA -0.618 57.544 58.200 -0.064 0.000 0.921 211 S CB 0.512 63.685 63.200 -0.044 0.000 0.789 211 S HN 0.083 nan 8.310 nan 0.000 0.497 212 R N 1.061 121.542 120.500 -0.032 0.000 2.580 212 R HA 0.395 4.740 4.340 0.008 0.000 0.267 212 R C 1.483 177.773 176.300 -0.017 0.000 1.125 212 R CA -0.207 55.881 56.100 -0.020 0.000 1.188 212 R CB 0.068 30.360 30.300 -0.012 0.000 1.155 212 R HN 0.285 nan 8.270 nan 0.000 0.586 213 S N 0.178 115.869 115.700 -0.015 0.000 2.362 213 S HA -0.021 4.453 4.470 0.008 0.000 0.221 213 S C -0.092 174.503 174.600 -0.008 0.000 1.032 213 S CA 1.281 59.474 58.200 -0.012 0.000 0.973 213 S CB 0.213 63.406 63.200 -0.012 0.000 0.849 213 S HN 0.306 nan 8.310 nan 0.000 0.465 214 K N 1.250 121.642 120.400 -0.013 0.000 2.414 214 K HA 0.405 4.730 4.320 0.008 0.000 0.251 214 K C 0.392 176.999 176.600 0.011 0.000 1.037 214 K CA -0.132 56.150 56.287 -0.008 0.000 0.980 214 K CB 1.128 33.599 32.500 -0.049 0.000 1.280 214 K HN 0.189 nan 8.250 nan 0.000 0.451 215 I N 1.401 122.000 120.570 0.047 0.000 2.163 215 I HA -0.218 3.957 4.170 0.008 0.000 0.243 215 I C 0.834 177.044 176.117 0.156 0.000 1.085 215 I CA 1.254 62.597 61.300 0.073 0.000 1.347 215 I CB -0.041 38.001 38.000 0.070 0.000 1.044 215 I HN 0.427 nan 8.210 nan 0.000 0.408 216 F N 2.277 122.253 119.950 0.043 0.000 2.405 216 F HA 0.359 4.891 4.527 0.008 0.000 0.355 216 F C -0.331 175.502 175.800 0.056 0.000 1.121 216 F CA -1.301 56.745 58.000 0.077 0.000 1.112 216 F CB 0.494 39.544 39.000 0.083 0.000 1.126 216 F HN -0.130 nan 8.300 nan 0.000 0.481 217 D N 6.231 126.216 120.400 -0.693 0.000 2.440 217 D HA 0.141 4.785 4.640 0.008 0.000 0.239 217 D C 0.721 176.503 176.300 -0.863 0.000 1.084 217 D CA -0.432 53.217 54.000 -0.586 0.000 0.843 217 D CB 1.294 41.931 40.800 -0.271 0.000 1.097 217 D HN 0.763 nan 8.370 nan 0.000 0.531 218 K N 2.317 122.229 120.400 -0.813 0.000 2.360 218 K HA -0.102 4.222 4.320 0.008 0.000 0.201 218 K C -0.038 176.432 176.600 -0.216 0.000 1.046 218 K CA 0.967 56.961 56.287 -0.488 0.000 0.945 218 K CB 0.301 32.715 32.500 -0.142 0.000 0.750 218 K HN 0.218 nan 8.250 nan 0.000 0.464 219 D N 1.718 121.998 120.400 -0.199 0.000 2.363 219 D HA 0.023 4.667 4.640 0.008 0.000 0.214 219 D C 0.278 176.494 176.300 -0.141 0.000 1.093 219 D CA 0.151 54.088 54.000 -0.105 0.000 0.837 219 D CB 0.585 41.357 40.800 -0.046 0.000 0.948 219 D HN 0.351 nan 8.370 nan 0.000 0.507 220 S N -0.644 114.948 115.700 -0.179 0.000 2.640 220 S HA 0.127 4.601 4.470 0.008 0.000 0.262 220 S C 1.554 176.075 174.600 -0.132 0.000 1.232 220 S CA -0.306 57.796 58.200 -0.163 0.000 0.988 220 S CB 0.909 64.044 63.200 -0.108 0.000 1.034 220 S HN -0.079 nan 8.310 nan 0.000 0.569 221 T N 0.377 114.848 114.554 -0.138 0.000 2.857 221 T HA -0.026 4.328 4.350 0.008 0.000 0.266 221 T C 1.272 175.943 174.700 -0.049 0.000 1.048 221 T CA 1.228 63.266 62.100 -0.103 0.000 1.139 221 T CB -0.566 68.221 68.868 -0.134 0.000 0.874 221 T HN 0.540 nan 8.240 nan 0.000 0.455 222 F N 2.476 122.329 119.950 -0.163 0.000 2.075 222 F HA 0.038 4.569 4.527 0.007 0.000 0.297 222 F C 2.417 178.220 175.800 0.005 0.000 1.113 222 F CA 1.448 59.388 58.000 -0.101 0.000 1.218 222 F CB -0.917 38.021 39.000 -0.102 0.000 0.984 222 F HN 0.162 nan 8.300 nan 0.000 0.472 223 G N -1.191 107.514 108.800 -0.158 0.000 2.448 223 G HA2 -0.206 3.759 3.960 0.008 0.000 0.219 223 G HA3 -0.206 3.759 3.960 0.008 0.000 0.219 223 G C 1.495 176.365 174.900 -0.051 0.000 1.127 223 G CA 1.096 46.098 45.100 -0.162 0.000 0.766 223 G HN 0.537 nan 8.290 nan 0.000 0.552 224 S N -1.377 114.315 115.700 -0.014 0.000 2.520 224 S HA 0.290 4.765 4.470 0.008 0.000 0.219 224 S C 1.676 176.361 174.600 0.142 0.000 1.028 224 S CA 0.549 58.822 58.200 0.123 0.000 0.921 224 S CB 0.650 63.875 63.200 0.041 0.000 0.844 224 S HN 0.076 nan 8.310 nan 0.000 0.495 225 V N 2.172 122.105 119.914 0.033 0.000 2.939 225 V HA 0.120 4.245 4.120 0.008 0.000 0.228 225 V C 2.415 178.497 176.094 -0.020 0.000 1.162 225 V CA 0.838 63.153 62.300 0.026 0.000 1.222 225 V CB -0.656 31.177 31.823 0.017 0.000 1.053 225 V HN 0.338 nan 8.190 nan 0.000 0.504 226 E N 0.695 120.847 120.200 -0.080 0.000 2.058 226 E HA -0.222 4.133 4.350 0.008 0.000 0.194 226 E C 2.229 178.713 176.600 -0.192 0.000 0.997 226 E CA 1.650 58.010 56.400 -0.068 0.000 0.801 226 E CB -0.507 29.236 29.700 0.071 0.000 0.746 226 E HN 0.364 nan 8.360 nan 0.000 0.450 227 V N 2.094 121.707 119.914 -0.503 0.000 2.407 227 V HA -0.207 3.918 4.120 0.008 0.000 0.248 227 V C 1.762 177.593 176.094 -0.438 0.000 1.055 227 V CA 1.798 63.736 62.300 -0.603 0.000 1.049 227 V CB -0.511 30.720 31.823 -0.985 0.000 0.662 227 V HN 0.330 nan 8.190 nan 0.000 0.455 228 H N -0.134 118.836 119.070 -0.166 0.000 2.547 228 H HA 0.198 4.759 4.556 0.007 0.000 0.266 228 H C 0.997 176.281 175.328 -0.074 0.000 0.988 228 H CA 0.569 56.556 56.048 -0.102 0.000 1.147 228 H CB 0.002 29.714 29.762 -0.082 0.000 1.365 228 H HN 0.551 nan 8.280 nan 0.000 0.589 229 N N 0.742 119.441 118.700 -0.000 0.000 2.234 229 N HA 0.100 4.845 4.740 0.008 0.000 0.227 229 N C -0.217 175.275 175.510 -0.030 0.000 1.151 229 N CA -0.009 53.038 53.050 -0.004 0.000 0.865 229 N CB 1.416 39.904 38.487 0.003 0.000 1.066 229 N HN 0.178 nan 8.380 nan 0.000 0.515 230 L N 2.150 123.343 121.223 -0.050 0.000 2.361 230 L HA 0.151 4.496 4.340 0.008 0.000 0.278 230 L C 0.472 177.316 176.870 -0.043 0.000 1.113 230 L CA -0.184 54.623 54.840 -0.055 0.000 0.849 230 L CB 0.641 42.661 42.059 -0.066 0.000 1.155 230 L HN -0.121 nan 8.230 nan 0.000 0.452 231 Q N 4.997 124.773 119.800 -0.040 0.000 2.279 231 Q HA 0.202 4.547 4.340 0.008 0.000 0.256 231 Q C -1.821 174.160 176.000 -0.031 0.000 0.937 231 Q CA -1.850 53.935 55.803 -0.031 0.000 0.933 231 Q CB 1.472 30.192 28.738 -0.029 0.000 1.189 231 Q HN 0.357 nan 8.270 nan 0.000 0.417 232 P HA -0.119 nan 4.420 nan 0.000 0.226 232 P C 0.401 177.689 177.300 -0.020 0.000 1.153 232 P CA 0.979 64.066 63.100 -0.023 0.000 0.777 232 P CB 0.482 32.172 31.700 -0.018 0.000 0.794 233 E N -0.149 120.039 120.200 -0.019 0.000 2.204 233 E HA -0.119 4.235 4.350 0.008 0.000 0.194 233 E C 1.591 178.180 176.600 -0.019 0.000 0.989 233 E CA 1.228 57.618 56.400 -0.017 0.000 0.824 233 E CB -0.343 29.348 29.700 -0.015 0.000 0.756 233 E HN 0.350 nan 8.360 nan 0.000 0.477 234 K N -0.488 119.897 120.400 -0.025 0.000 2.344 234 K HA 0.214 4.538 4.320 0.008 0.000 0.200 234 K C -0.016 176.563 176.600 -0.035 0.000 1.132 234 K CA 0.076 56.346 56.287 -0.029 0.000 0.935 234 K CB 0.923 33.402 32.500 -0.035 0.000 1.089 234 K HN -0.149 nan 8.250 nan 0.000 0.496 235 V N 3.112 123.001 119.914 -0.041 0.000 2.432 235 V HA 0.071 4.196 4.120 0.008 0.000 0.271 235 V C 0.967 177.036 176.094 -0.041 0.000 1.046 235 V CA -0.001 62.269 62.300 -0.050 0.000 0.945 235 V CB 1.243 33.031 31.823 -0.058 0.000 0.992 235 V HN 0.283 nan 8.190 nan 0.000 0.471 236 Q N 3.161 122.935 119.800 -0.044 0.000 2.339 236 Q HA 0.119 4.464 4.340 0.008 0.000 0.205 236 Q C 0.113 176.089 176.000 -0.040 0.000 0.925 236 Q CA 0.743 56.525 55.803 -0.035 0.000 0.898 236 Q CB 0.727 29.448 28.738 -0.028 0.000 1.013 236 Q HN 0.802 nan 8.270 nan 0.000 0.504 237 T N 0.685 115.198 114.554 -0.067 0.000 3.172 237 T HA 0.334 4.689 4.350 0.008 0.000 0.320 237 T C -1.913 172.703 174.700 -0.140 0.000 1.085 237 T CA -0.617 61.430 62.100 -0.088 0.000 1.052 237 T CB 1.583 70.388 68.868 -0.104 0.000 1.107 237 T HN 0.130 nan 8.240 nan 0.000 0.458 238 L N 3.338 124.499 121.223 -0.103 0.000 2.262 238 L HA 0.581 4.925 4.340 0.008 0.000 0.288 238 L C 0.032 176.729 176.870 -0.289 0.000 1.035 238 L CA -0.224 54.539 54.840 -0.129 0.000 0.820 238 L CB 0.789 42.888 42.059 0.067 0.000 1.204 238 L HN 0.690 nan 8.230 nan 0.000 0.424 239 E N 4.323 124.275 120.200 -0.414 0.000 2.113 239 E HA 0.635 4.990 4.350 0.008 0.000 0.273 239 E C -0.966 175.398 176.600 -0.394 0.000 0.924 239 E CA -0.731 55.416 56.400 -0.423 0.000 0.764 239 E CB 1.198 30.704 29.700 -0.323 0.000 1.104 239 E HN 0.801 nan 8.360 nan 0.000 0.406 240 A N 4.878 127.479 122.820 -0.366 0.000 2.328 240 A HA 0.307 4.632 4.320 0.008 0.000 0.284 240 A C -1.188 176.407 177.584 0.018 0.000 1.160 240 A CA -0.504 51.426 52.037 -0.178 0.000 0.818 240 A CB 0.326 19.310 19.000 -0.027 0.000 1.087 240 A HN 0.621 nan 8.150 nan 0.000 0.504 241 W N 2.948 124.171 121.300 -0.129 0.000 2.278 241 W HA 0.427 5.091 4.660 0.007 0.000 0.317 241 W C -0.685 175.736 176.519 -0.163 0.000 1.030 241 W CA -1.143 56.093 57.345 -0.183 0.000 1.334 241 W CB 1.023 30.326 29.460 -0.262 0.000 1.215 241 W HN 0.334 nan 8.180 nan 0.000 0.405 242 V N 6.496 126.448 119.914 0.063 0.000 2.313 242 V HA 0.066 4.191 4.120 0.008 0.000 0.252 242 V C 0.608 176.712 176.094 0.016 0.000 1.112 242 V CA -0.517 61.800 62.300 0.029 0.000 0.984 242 V CB -0.649 31.195 31.823 0.036 0.000 1.157 242 V HN 0.221 nan 8.190 nan 0.000 0.493 243 I N 4.883 125.447 120.570 -0.011 0.000 2.578 243 I HA 0.056 4.230 4.170 0.008 0.000 0.286 243 I C 0.460 176.607 176.117 0.050 0.000 1.126 243 I CA -0.022 61.266 61.300 -0.019 0.000 1.380 243 I CB -0.210 37.765 38.000 -0.042 0.000 1.408 243 I HN 0.513 nan 8.210 nan 0.000 0.532 244 H N 5.580 124.575 119.070 -0.126 0.000 3.157 244 H HA 0.146 4.707 4.556 0.008 0.000 0.260 244 H C 1.213 176.526 175.328 -0.025 0.000 1.232 244 H CA -0.075 55.938 56.048 -0.059 0.000 1.488 244 H CB 0.655 30.399 29.762 -0.031 0.000 1.548 244 H HN 0.747 nan 8.280 nan 0.000 0.487 245 G N 2.194 111.016 108.800 0.036 0.000 2.411 245 G HA2 -0.096 3.869 3.960 0.008 0.000 0.213 245 G HA3 -0.096 3.869 3.960 0.008 0.000 0.213 245 G C 1.517 176.437 174.900 0.033 0.000 1.166 245 G CA 0.416 45.533 45.100 0.028 0.000 0.802 245 G HN 0.662 nan 8.290 nan 0.000 0.533 246 G N -0.985 107.828 108.800 0.022 0.000 3.523 246 G HA2 0.439 4.404 3.960 0.008 0.000 0.270 246 G HA3 0.439 4.404 3.960 0.008 0.000 0.270 246 G C 0.415 175.336 174.900 0.036 0.000 1.134 246 G CA -0.408 44.705 45.100 0.021 0.000 0.825 246 G HN 0.339 nan 8.290 nan 0.000 0.534 247 R N -0.276 120.262 120.500 0.064 0.000 1.999 247 R HA -0.019 4.325 4.340 0.008 0.000 0.173 247 R C 0.287 176.640 176.300 0.090 0.000 0.939 247 R CA 0.433 56.571 56.100 0.063 0.000 0.715 247 R CB -1.884 28.441 30.300 0.042 0.000 1.465 247 R HN 0.460 nan 8.270 nan 0.000 0.281 248 E N -0.498 119.773 120.200 0.117 0.000 2.778 248 E HA -0.247 4.107 4.350 0.008 0.000 0.342 248 E C -0.840 175.848 176.600 0.147 0.000 1.381 248 E CA 1.336 57.801 56.400 0.109 0.000 1.173 248 E CB -1.219 28.511 29.700 0.051 0.000 1.757 248 E HN 0.611 nan 8.360 nan 0.000 0.557 249 D N 2.113 122.547 120.400 0.056 0.000 2.396 249 D HA 0.075 4.719 4.640 0.008 0.000 0.255 249 D C 0.572 176.913 176.300 0.069 0.000 1.224 249 D CA 0.624 54.603 54.000 -0.035 0.000 0.894 249 D CB 0.076 40.823 40.800 -0.089 0.000 0.939 249 D HN 0.163 nan 8.370 nan 0.000 0.506 250 S N 0.226 116.081 115.700 0.260 0.000 3.004 250 S HA -0.038 4.437 4.470 0.008 0.000 0.258 250 S C 0.807 175.574 174.600 0.279 0.000 1.450 250 S CA 0.039 58.403 58.200 0.274 0.000 1.028 250 S CB 0.559 63.956 63.200 0.328 0.000 0.901 250 S HN 0.187 nan 8.310 nan 0.000 0.532 251 R N 0.715 121.363 120.500 0.247 0.000 2.519 251 R HA 0.401 4.745 4.340 0.008 0.000 0.244 251 R C -0.572 175.922 176.300 0.324 0.000 1.241 251 R CA -0.449 55.779 56.100 0.214 0.000 1.120 251 R CB 0.049 30.421 30.300 0.120 0.000 1.333 251 R HN 0.570 nan 8.270 nan 0.000 0.587 252 D N 0.468 121.001 120.400 0.221 0.000 2.441 252 D HA 0.077 4.721 4.640 0.008 0.000 0.221 252 D C 0.247 176.631 176.300 0.141 0.000 1.156 252 D CA 0.019 54.144 54.000 0.208 0.000 0.896 252 D CB 0.278 41.170 40.800 0.154 0.000 1.028 252 D HN 0.446 nan 8.370 nan 0.000 0.509 253 L N 2.610 123.916 121.223 0.139 0.000 2.599 253 L HA 0.019 4.364 4.340 0.008 0.000 0.230 253 L C 1.867 178.779 176.870 0.071 0.000 1.141 253 L CA -0.114 54.762 54.840 0.060 0.000 0.877 253 L CB -0.084 41.948 42.059 -0.046 0.000 1.009 253 L HN 0.496 nan 8.230 nan 0.000 0.447 254 c N -0.013 118.639 118.600 0.087 0.000 2.472 254 c HA -0.062 4.512 4.570 0.008 0.000 0.278 254 c C 2.423 176.574 174.090 0.103 0.000 1.447 254 c CA 0.295 56.684 56.329 0.099 0.000 1.773 254 c CB -0.609 41.950 42.510 0.081 0.000 1.793 254 c HN 0.538 nan 8.230 nan 0.000 0.544 255 Q N 0.458 120.309 119.800 0.084 0.000 2.360 255 Q HA 0.098 4.443 4.340 0.008 0.000 0.202 255 Q C 0.228 176.264 176.000 0.059 0.000 0.915 255 Q CA 0.383 56.228 55.803 0.071 0.000 0.943 255 Q CB -0.366 28.411 28.738 0.065 0.000 1.064 255 Q HN 0.677 nan 8.270 nan 0.000 0.511 256 D N 1.110 121.546 120.400 0.060 0.000 2.443 256 D HA -0.012 4.632 4.640 0.008 0.000 0.239 256 D C -1.553 174.779 176.300 0.053 0.000 1.136 256 D CA -1.426 52.605 54.000 0.051 0.000 0.879 256 D CB 1.241 42.070 40.800 0.048 0.000 1.195 256 D HN -0.162 nan 8.370 nan 0.000 0.443 257 P HA -0.217 nan 4.420 nan 0.000 0.217 257 P C 1.099 178.436 177.300 0.061 0.000 1.158 257 P CA 2.219 65.344 63.100 0.042 0.000 0.887 257 P CB -0.148 31.574 31.700 0.036 0.000 0.792 258 T N -4.074 110.535 114.554 0.091 0.000 3.007 258 T HA -0.061 4.293 4.350 0.008 0.000 0.270 258 T C 1.668 176.473 174.700 0.175 0.000 1.107 258 T CA 0.773 62.975 62.100 0.170 0.000 1.118 258 T CB -0.721 68.261 68.868 0.191 0.000 0.889 258 T HN -0.055 nan 8.240 nan 0.000 0.506 259 I N 1.001 121.623 120.570 0.085 0.000 2.585 259 I HA 0.062 4.237 4.170 0.008 0.000 0.254 259 I C 2.277 178.326 176.117 -0.113 0.000 1.129 259 I CA 0.699 62.018 61.300 0.031 0.000 1.455 259 I CB -0.597 37.475 38.000 0.119 0.000 1.111 259 I HN 0.182 nan 8.210 nan 0.000 0.433 260 K N 1.040 121.409 120.400 -0.052 0.000 2.113 260 K HA -0.240 4.085 4.320 0.008 0.000 0.208 260 K C 1.790 178.289 176.600 -0.168 0.000 1.047 260 K CA 1.351 57.580 56.287 -0.097 0.000 0.928 260 K CB -0.551 31.932 32.500 -0.028 0.000 0.716 260 K HN 0.485 nan 8.250 nan 0.000 0.446 261 E N 0.834 120.971 120.200 -0.105 0.000 2.028 261 E HA -0.155 4.200 4.350 0.008 0.000 0.190 261 E C 2.005 178.436 176.600 -0.280 0.000 0.984 261 E CA 0.486 56.840 56.400 -0.077 0.000 0.800 261 E CB -0.056 29.704 29.700 0.100 0.000 0.758 261 E HN 0.081 nan 8.360 nan 0.000 0.448 262 L N 2.082 122.980 121.223 -0.542 0.000 2.051 262 L HA -0.253 4.091 4.340 0.008 0.000 0.214 262 L C 2.155 178.456 176.870 -0.948 0.000 1.076 262 L CA 2.296 56.502 54.840 -1.057 0.000 0.758 262 L CB -0.703 40.665 42.059 -1.150 0.000 0.890 262 L HN 0.274 nan 8.230 nan 0.000 0.433 263 E N -1.647 117.951 120.200 -1.003 0.000 2.107 263 E HA -0.195 4.160 4.350 0.008 0.000 0.191 263 E C 2.229 178.549 176.600 -0.467 0.000 0.982 263 E CA 1.013 56.779 56.400 -1.057 0.000 0.809 263 E CB -0.063 29.223 29.700 -0.691 0.000 0.756 263 E HN 0.592 nan 8.360 nan 0.000 0.459 264 S N 0.315 115.820 115.700 -0.324 0.000 2.348 264 S HA -0.116 4.359 4.470 0.008 0.000 0.221 264 S C 2.016 176.518 174.600 -0.163 0.000 1.033 264 S CA 1.066 59.160 58.200 -0.176 0.000 1.010 264 S CB -0.271 62.859 63.200 -0.116 0.000 0.891 264 S HN 0.326 nan 8.310 nan 0.000 0.442 265 I N 1.604 122.053 120.570 -0.201 0.000 2.208 265 I HA -0.199 3.976 4.170 0.008 0.000 0.245 265 I C 2.328 178.345 176.117 -0.167 0.000 1.097 265 I CA 1.708 62.916 61.300 -0.153 0.000 1.363 265 I CB -0.515 37.369 38.000 -0.194 0.000 1.051 265 I HN 0.493 nan 8.210 nan 0.000 0.413 266 I N -1.858 118.570 120.570 -0.236 0.000 2.852 266 I HA -0.027 4.147 4.170 0.008 0.000 0.264 266 I C 2.355 178.421 176.117 -0.085 0.000 1.179 266 I CA 0.987 62.193 61.300 -0.158 0.000 1.480 266 I CB -0.242 37.675 38.000 -0.137 0.000 1.111 266 I HN -0.098 nan 8.210 nan 0.000 0.441 267 S N 1.745 117.388 115.700 -0.094 0.000 2.351 267 S HA -0.185 4.289 4.470 0.008 0.000 0.220 267 S C 1.889 176.465 174.600 -0.039 0.000 1.035 267 S CA 1.825 59.996 58.200 -0.048 0.000 1.031 267 S CB -0.503 62.667 63.200 -0.051 0.000 0.928 267 S HN 0.481 nan 8.310 nan 0.000 0.433 268 K N 0.853 121.225 120.400 -0.047 0.000 2.242 268 K HA -0.110 4.215 4.320 0.008 0.000 0.206 268 K C 1.885 178.472 176.600 -0.022 0.000 1.045 268 K CA 1.037 57.306 56.287 -0.029 0.000 0.930 268 K CB -0.186 32.300 32.500 -0.024 0.000 0.726 268 K HN 0.263 nan 8.250 nan 0.000 0.462 269 R N 0.610 121.091 120.500 -0.031 0.000 2.313 269 R HA 0.046 4.391 4.340 0.008 0.000 0.199 269 R C 0.226 176.514 176.300 -0.020 0.000 0.958 269 R CA 0.013 56.099 56.100 -0.024 0.000 1.047 269 R CB -0.212 30.065 30.300 -0.039 0.000 0.955 269 R HN 0.267 nan 8.270 nan 0.000 0.481 270 N N 0.924 119.614 118.700 -0.017 0.000 2.708 270 N HA -0.204 4.541 4.740 0.008 0.000 0.249 270 N C -0.663 174.840 175.510 -0.011 0.000 1.097 270 N CA 0.964 54.007 53.050 -0.012 0.000 0.710 270 N CB -0.781 37.700 38.487 -0.010 0.000 1.032 270 N HN 0.292 nan 8.380 nan 0.000 0.551 271 I N 0.767 121.330 120.570 -0.012 0.000 2.498 271 I HA 0.141 4.316 4.170 0.008 0.000 0.301 271 I C 1.078 177.207 176.117 0.020 0.000 0.984 271 I CA -0.537 60.760 61.300 -0.005 0.000 1.204 271 I CB 1.580 39.572 38.000 -0.014 0.000 1.362 271 I HN -0.018 nan 8.210 nan 0.000 0.471 272 Q N 3.560 123.372 119.800 0.019 0.000 2.332 272 Q HA 0.252 4.597 4.340 0.008 0.000 0.263 272 Q C -1.408 174.645 176.000 0.088 0.000 0.979 272 Q CA -0.097 55.730 55.803 0.039 0.000 0.885 272 Q CB 0.972 29.711 28.738 0.002 0.000 1.218 272 Q HN 0.454 nan 8.270 nan 0.000 0.405 273 F N 2.337 122.253 119.950 -0.057 0.000 2.508 273 F HA 0.558 5.090 4.527 0.007 0.000 0.325 273 F C -0.689 175.084 175.800 -0.044 0.000 1.090 273 F CA -0.310 57.650 58.000 -0.066 0.000 0.945 273 F CB 1.723 40.678 39.000 -0.075 0.000 1.156 273 F HN 0.507 nan 8.300 nan 0.000 0.463 274 S N 5.087 120.253 115.700 -0.890 0.000 2.556 274 S HA 0.709 5.184 4.470 0.008 0.000 0.271 274 S C -1.801 172.294 174.600 -0.841 0.000 1.135 274 S CA -0.701 57.124 58.200 -0.625 0.000 0.858 274 S CB 1.318 64.357 63.200 -0.268 0.000 1.114 274 S HN 1.003 nan 8.310 nan 0.000 0.468 275 c N 2.334 120.677 118.600 -0.427 0.000 2.481 275 c HA 0.775 5.350 4.570 0.008 0.000 0.324 275 c C -1.109 172.943 174.090 -0.064 0.000 1.170 275 c CA -0.328 55.848 56.329 -0.255 0.000 1.361 275 c CB 0.506 42.952 42.510 -0.107 0.000 1.977 275 c HN 1.032 nan 8.230 nan 0.000 0.459 276 K N 4.175 124.584 120.400 0.016 0.000 2.397 276 K HA 0.405 4.730 4.320 0.008 0.000 0.253 276 K C -0.597 175.956 176.600 -0.079 0.000 0.932 276 K CA -0.441 55.846 56.287 0.001 0.000 0.795 276 K CB 1.219 33.744 32.500 0.042 0.000 1.159 276 K HN 0.695 nan 8.250 nan 0.000 0.424 277 N N 3.430 122.017 118.700 -0.188 0.000 2.475 277 N HA 0.104 4.848 4.740 0.008 0.000 0.267 277 N C -0.386 174.738 175.510 -0.643 0.000 1.169 277 N CA 0.341 53.124 53.050 -0.444 0.000 0.947 277 N CB 0.776 38.739 38.487 -0.874 0.000 1.061 277 N HN 0.413 nan 8.380 nan 0.000 0.466 278 I N 4.119 124.343 120.570 -0.577 0.000 2.316 278 I HA 0.060 4.234 4.170 0.008 0.000 0.286 278 I C 0.647 176.453 176.117 -0.518 0.000 1.107 278 I CA -0.485 60.475 61.300 -0.566 0.000 1.219 278 I CB -0.055 37.553 38.000 -0.653 0.000 1.455 278 I HN 0.482 nan 8.210 nan 0.000 0.498 279 Y N 3.550 123.608 120.300 -0.403 0.000 2.070 279 Y HA -0.158 4.396 4.550 0.008 0.000 0.280 279 Y C 1.414 177.232 175.900 -0.137 0.000 1.148 279 Y CA 1.189 59.051 58.100 -0.396 0.000 1.125 279 Y CB -0.268 37.998 38.460 -0.324 0.000 0.975 279 Y HN 0.369 nan 8.280 nan 0.000 0.492 280 R N 1.096 121.641 120.500 0.074 0.000 2.369 280 R HA 0.213 4.558 4.340 0.008 0.000 0.310 280 R C -2.098 174.244 176.300 0.070 0.000 1.141 280 R CA -1.917 54.223 56.100 0.068 0.000 1.116 280 R CB 0.464 30.806 30.300 0.070 0.000 1.135 280 R HN 0.043 nan 8.270 nan 0.000 0.529 281 P HA -0.164 nan 4.420 nan 0.000 0.222 281 P C 0.073 177.468 177.300 0.158 0.000 1.147 281 P CA 1.066 64.219 63.100 0.088 0.000 0.790 281 P CB 0.330 32.051 31.700 0.036 0.000 0.780 282 D N 0.809 121.270 120.400 0.101 0.000 2.078 282 D HA -0.199 4.446 4.640 0.008 0.000 0.193 282 D C 1.879 178.224 176.300 0.076 0.000 0.990 282 D CA 1.244 55.290 54.000 0.077 0.000 0.827 282 D CB -0.786 40.044 40.800 0.051 0.000 0.975 282 D HN 0.182 nan 8.370 nan 0.000 0.451 283 K N -0.393 120.054 120.400 0.078 0.000 2.057 283 K HA -0.136 4.189 4.320 0.008 0.000 0.207 283 K C 2.172 178.816 176.600 0.073 0.000 1.049 283 K CA 0.552 56.873 56.287 0.057 0.000 0.931 283 K CB -0.328 32.202 32.500 0.051 0.000 0.714 283 K HN 0.007 nan 8.250 nan 0.000 0.440 284 F N 1.871 121.801 119.950 -0.032 0.000 2.015 284 F HA -0.292 4.240 4.527 0.007 0.000 0.297 284 F C 1.747 177.535 175.800 -0.019 0.000 1.141 284 F CA 1.768 59.739 58.000 -0.048 0.000 1.192 284 F CB -0.596 38.359 39.000 -0.075 0.000 0.957 284 F HN -0.030 nan 8.300 nan 0.000 0.491 285 L N -0.213 121.023 121.223 0.023 0.000 2.129 285 L HA -0.260 4.085 4.340 0.008 0.000 0.212 285 L C 2.469 179.249 176.870 -0.150 0.000 1.087 285 L CA 1.522 56.308 54.840 -0.090 0.000 0.757 285 L CB -0.676 41.418 42.059 0.058 0.000 0.896 285 L HN 0.335 nan 8.230 nan 0.000 0.434 286 Q N -0.396 119.349 119.800 -0.092 0.000 2.083 286 Q HA -0.142 4.203 4.340 0.008 0.000 0.198 286 Q C 2.348 178.273 176.000 -0.124 0.000 0.969 286 Q CA 1.901 57.653 55.803 -0.085 0.000 0.838 286 Q CB -0.482 28.232 28.738 -0.040 0.000 0.900 286 Q HN 0.524 nan 8.270 nan 0.000 0.436 287 c N -0.936 117.574 118.600 -0.151 0.000 2.432 287 c HA -0.074 4.500 4.570 0.008 0.000 0.277 287 c C 2.599 176.544 174.090 -0.241 0.000 1.249 287 c CA 0.797 57.022 56.329 -0.173 0.000 1.725 287 c CB -1.184 41.231 42.510 -0.157 0.000 2.028 287 c HN 0.334 nan 8.230 nan 0.000 0.477 288 V N 1.355 121.041 119.914 -0.381 0.000 2.469 288 V HA -0.260 3.865 4.120 0.008 0.000 0.251 288 V C 2.428 178.352 176.094 -0.285 0.000 1.064 288 V CA 1.857 63.914 62.300 -0.404 0.000 1.066 288 V CB -0.690 30.761 31.823 -0.621 0.000 0.667 288 V HN 0.606 nan 8.190 nan 0.000 0.461 289 K N 0.405 120.670 120.400 -0.226 0.000 1.975 289 K HA -0.012 4.313 4.320 0.008 0.000 0.210 289 K C 0.597 177.121 176.600 -0.128 0.000 1.041 289 K CA 1.046 57.237 56.287 -0.160 0.000 0.942 289 K CB -0.118 32.311 32.500 -0.119 0.000 0.729 289 K HN 0.461 nan 8.250 nan 0.000 0.439 290 N N 2.188 120.822 118.700 -0.109 0.000 2.626 290 N HA 0.264 5.009 4.740 0.008 0.000 0.242 290 N C -2.793 172.666 175.510 -0.086 0.000 1.005 290 N CA -1.249 51.750 53.050 -0.085 0.000 0.905 290 N CB 1.638 40.086 38.487 -0.064 0.000 1.128 290 N HN -0.039 nan 8.380 nan 0.000 0.512 291 P HA -0.017 nan 4.420 nan 0.000 0.267 291 P C 0.236 177.503 177.300 -0.055 0.000 1.200 291 P CA 0.532 63.586 63.100 -0.077 0.000 0.772 291 P CB 0.744 32.403 31.700 -0.069 0.000 0.855 292 E N 0.037 120.209 120.200 -0.047 0.000 5.467 292 E HA -0.324 4.031 4.350 0.008 0.000 0.185 292 E C 0.504 177.086 176.600 -0.030 0.000 1.436 292 E CA 0.890 57.270 56.400 -0.033 0.000 2.377 292 E CB -1.164 28.519 29.700 -0.028 0.000 1.975 292 E HN 0.651 nan 8.360 nan 0.000 0.496 293 D N -1.219 119.166 120.400 -0.024 0.000 4.542 293 D HA -0.236 4.408 4.640 0.008 0.000 0.206 293 D C -0.094 176.194 176.300 -0.019 0.000 0.668 293 D CA 2.772 56.759 54.000 -0.021 0.000 1.597 293 D CB -1.433 39.353 40.800 -0.023 0.000 0.989 293 D HN 0.505 nan 8.370 nan 0.000 0.426 294 S N 0.420 116.107 115.700 -0.021 0.000 3.638 294 S HA 0.212 4.687 4.470 0.008 0.000 0.225 294 S C 0.468 175.058 174.600 -0.017 0.000 1.069 294 S CA 0.639 58.827 58.200 -0.019 0.000 1.170 294 S CB -0.822 62.365 63.200 -0.021 0.000 1.603 294 S HN 0.820 nan 8.310 nan 0.000 0.518 295 S N 1.082 116.773 115.700 -0.015 0.000 2.945 295 S HA -0.063 4.412 4.470 0.008 0.000 0.317 295 S C 0.749 175.342 174.600 -0.011 0.000 0.836 295 S CA -0.549 57.643 58.200 -0.013 0.000 2.148 295 S CB -1.990 61.203 63.200 -0.012 0.000 1.289 295 S HN 0.652 nan 8.310 nan 0.000 0.689 296 c N 0.000 118.591 118.600 -0.015 0.000 2.653 296 c HA 0.000 4.575 4.570 0.008 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 296 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568