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 2j83_1_A DATA FIRST_RESID 63 DATA SEQUENCE EIVKIPVVVH VVWNEEEENI SDAQIQSQID ILNKDFRKLN SDVSQVPSVW DATA SEQUENCE SNLIADLGIE FFLATKDPNG NQTTGITRTQ TSVTFFTTSD EVKFASSGGE DATA SEQUENCE DAWPADRYLN IWVCHVLKSE IGQDILGYAQ FPGGPAETDG VVIVDAAFGT DATA SEQUENCE TGTALPPFDK GRTATHEIGH WLNLYHIWGD ELRFEDPcSR SDEVDDTPNQ DATA SEQUENCE ADPNFGAPSY PHVScSNGPN GDMFMNYMDY VDDKXMVMFT QGQATRVNAC DATA SEQUENCE LDGPRSSFL 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.594 176.600 -0.009 0.000 1.382 63 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 63 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 64 I N 2.236 122.800 120.570 -0.011 0.000 2.598 64 I HA 0.083 4.253 4.170 0.000 0.000 0.284 64 I C 0.595 176.695 176.117 -0.028 0.000 1.140 64 I CA -0.329 60.960 61.300 -0.018 0.000 1.420 64 I CB 0.807 38.798 38.000 -0.015 0.000 1.387 64 I HN 0.041 nan 8.210 nan 0.000 0.553 65 V N 8.199 128.083 119.914 -0.050 0.000 2.406 65 V HA 0.208 4.328 4.120 0.000 0.000 0.272 65 V C 0.486 176.516 176.094 -0.107 0.000 1.043 65 V CA -0.728 61.537 62.300 -0.058 0.000 0.915 65 V CB 0.725 32.506 31.823 -0.069 0.000 0.988 65 V HN 0.607 nan 8.190 nan 0.000 0.466 66 K N 5.909 126.292 120.400 -0.029 0.000 2.265 66 K HA 0.611 4.931 4.320 0.000 0.000 0.267 66 K C -0.909 175.745 176.600 0.091 0.000 0.994 66 K CA -0.338 55.963 56.287 0.024 0.000 0.860 66 K CB 1.762 34.330 32.500 0.114 0.000 1.099 66 K HN 0.546 nan 8.250 nan 0.000 0.448 67 I N 5.443 125.926 120.570 -0.145 0.000 2.339 67 I HA 0.245 4.415 4.170 0.000 0.000 0.290 67 I C -2.277 173.596 176.117 -0.408 0.000 0.994 67 I CA -2.668 58.490 61.300 -0.237 0.000 1.191 67 I CB 1.623 39.297 38.000 -0.544 0.000 1.343 67 I HN 0.266 nan 8.210 nan 0.000 0.458 68 P HA 0.145 nan 4.420 nan 0.000 0.276 68 P C -0.784 176.309 177.300 -0.345 0.000 1.235 68 P CA -0.119 62.467 63.100 -0.856 0.000 0.772 68 P CB 0.881 32.325 31.700 -0.427 0.000 0.871 69 V N 4.685 124.373 119.914 -0.377 0.000 2.555 69 V HA 0.415 4.535 4.120 0.000 0.000 0.302 69 V C -0.040 175.868 176.094 -0.309 0.000 1.038 69 V CA -0.765 61.370 62.300 -0.275 0.000 0.887 69 V CB 2.348 34.013 31.823 -0.263 0.000 0.991 69 V HN 0.294 nan 8.190 nan 0.000 0.434 70 V N 6.017 125.626 119.914 -0.510 0.000 2.448 70 V HA 0.612 4.732 4.120 0.000 0.000 0.295 70 V C -0.601 174.875 176.094 -1.030 0.000 1.025 70 V CA -0.272 61.484 62.300 -0.907 0.000 0.859 70 V CB 2.077 32.919 31.823 -1.635 0.000 0.988 70 V HN 0.635 nan 8.190 nan 0.000 0.431 71 V N 7.456 126.862 119.914 -0.846 0.000 2.370 71 V HA 0.492 4.612 4.120 0.000 0.000 0.279 71 V C -0.344 175.269 176.094 -0.802 0.000 1.029 71 V CA -0.627 61.239 62.300 -0.724 0.000 0.870 71 V CB 1.196 32.791 31.823 -0.380 0.000 0.984 71 V HN 0.870 nan 8.190 nan 0.000 0.451 72 H N 4.042 122.741 119.070 -0.617 0.000 2.685 72 H HA 0.337 4.893 4.556 0.000 0.000 0.286 72 H C -0.354 174.813 175.328 -0.270 0.000 1.102 72 H CA -0.409 55.349 56.048 -0.484 0.000 1.254 72 H CB 1.402 30.767 29.762 -0.661 0.000 1.397 72 H HN 0.363 nan 8.280 nan 0.000 0.473 73 V N 4.750 124.618 119.914 -0.077 0.000 2.455 73 V HA 0.061 4.181 4.120 0.000 0.000 0.273 73 V C 0.501 176.672 176.094 0.128 0.000 1.045 73 V CA -0.432 61.866 62.300 -0.004 0.000 0.976 73 V CB 1.241 33.069 31.823 0.009 0.000 0.993 73 V HN 0.408 nan 8.190 nan 0.000 0.475 74 V N 6.190 126.173 119.914 0.116 0.000 2.378 74 V HA 0.516 4.636 4.120 0.000 0.000 0.288 74 V C -0.438 175.789 176.094 0.222 0.000 1.016 74 V CA -0.557 61.806 62.300 0.105 0.000 0.840 74 V CB 1.368 33.155 31.823 -0.060 0.000 0.994 74 V HN 0.958 nan 8.190 nan 0.000 0.431 75 W N 4.664 126.008 121.300 0.073 0.000 2.819 75 W HA 0.530 5.190 4.660 0.000 0.000 0.337 75 W C -0.140 176.427 176.519 0.079 0.000 1.077 75 W CA -0.924 56.463 57.345 0.070 0.000 1.226 75 W CB 1.720 31.195 29.460 0.024 0.000 1.419 75 W HN 0.602 nan 8.180 nan 0.000 0.502 76 N N 0.472 119.297 118.700 0.208 0.000 2.511 76 N HA -0.071 4.669 4.740 0.000 0.000 0.190 76 N C -0.257 175.386 175.510 0.222 0.000 1.037 76 N CA 0.458 53.544 53.050 0.061 0.000 0.895 76 N CB 0.431 38.962 38.487 0.073 0.000 1.149 76 N HN 0.413 nan 8.380 nan 0.000 0.437 77 E N 1.095 121.465 120.200 0.283 0.000 2.214 77 E HA 0.099 4.449 4.350 0.000 0.000 0.274 77 E C 0.184 176.971 176.600 0.312 0.000 0.977 77 E CA -0.253 56.302 56.400 0.259 0.000 0.827 77 E CB 1.841 31.583 29.700 0.070 0.000 1.130 77 E HN 0.251 nan 8.360 nan 0.000 0.394 78 E N 1.246 121.538 120.200 0.154 0.000 2.130 78 E HA -0.245 4.105 4.350 0.000 0.000 0.196 78 E C 1.142 177.618 176.600 -0.206 0.000 0.998 78 E CA 1.479 57.767 56.400 -0.187 0.000 0.806 78 E CB 0.127 29.735 29.700 -0.154 0.000 0.738 78 E HN 0.415 nan 8.360 nan 0.000 0.459 79 E N 0.760 120.903 120.200 -0.096 0.000 2.204 79 E HA -0.171 4.179 4.350 0.000 0.000 0.195 79 E C 1.409 177.958 176.600 -0.084 0.000 0.990 79 E CA 0.982 57.328 56.400 -0.091 0.000 0.821 79 E CB -0.030 29.632 29.700 -0.064 0.000 0.750 79 E HN 0.354 nan 8.360 nan 0.000 0.477 80 E N 0.381 120.541 120.200 -0.065 0.000 2.482 80 E HA -0.041 4.309 4.350 0.000 0.000 0.196 80 E C 0.344 176.958 176.600 0.024 0.000 1.047 80 E CA 0.062 56.468 56.400 0.010 0.000 0.869 80 E CB -0.030 29.708 29.700 0.063 0.000 0.836 80 E HN 0.032 nan 8.360 nan 0.000 0.520 81 N N 2.074 120.676 118.700 -0.164 0.000 2.968 81 N HA 0.057 4.797 4.740 0.000 0.000 0.271 81 N C -0.425 174.955 175.510 -0.218 0.000 1.174 81 N CA -0.263 52.573 53.050 -0.358 0.000 1.096 81 N CB -0.271 37.574 38.487 -1.070 0.000 1.403 81 N HN 0.176 nan 8.380 nan 0.000 0.522 82 I N -0.527 119.987 120.570 -0.094 0.000 2.754 82 I HA 0.181 4.351 4.170 0.000 0.000 0.285 82 I C 0.782 176.869 176.117 -0.050 0.000 1.166 82 I CA -0.796 60.477 61.300 -0.046 0.000 1.417 82 I CB 0.521 38.532 38.000 0.019 0.000 1.382 82 I HN 0.259 nan 8.210 nan 0.000 0.588 83 S N 2.567 118.249 115.700 -0.031 0.000 2.584 83 S HA 0.062 4.533 4.470 0.000 0.000 0.270 83 S C 0.615 175.210 174.600 -0.009 0.000 1.346 83 S CA -0.220 57.962 58.200 -0.030 0.000 1.018 83 S CB 1.125 64.312 63.200 -0.021 0.000 0.899 83 S HN 0.760 nan 8.310 nan 0.000 0.542 84 D N 1.995 122.386 120.400 -0.015 0.000 2.149 84 D HA -0.129 4.511 4.640 0.000 0.000 0.194 84 D C 2.215 178.519 176.300 0.006 0.000 1.001 84 D CA 2.061 56.058 54.000 -0.005 0.000 0.849 84 D CB -0.886 39.909 40.800 -0.008 0.000 0.939 84 D HN 0.743 nan 8.370 nan 0.000 0.449 85 A N 0.469 123.290 122.820 0.002 0.000 1.908 85 A HA -0.282 4.038 4.320 0.000 0.000 0.218 85 A C 2.151 179.740 177.584 0.009 0.000 1.181 85 A CA 2.080 54.119 52.037 0.003 0.000 0.627 85 A CB -0.784 18.216 19.000 -0.001 0.000 0.818 85 A HN 0.307 nan 8.150 nan 0.000 0.445 86 Q N -0.441 119.374 119.800 0.025 0.000 2.050 86 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 86 Q C 1.968 178.010 176.000 0.070 0.000 0.980 86 Q CA 1.834 57.667 55.803 0.050 0.000 0.840 86 Q CB -0.267 28.522 28.738 0.085 0.000 0.898 86 Q HN 0.717 nan 8.270 nan 0.000 0.424 87 I N 0.406 121.046 120.570 0.116 0.000 2.179 87 I HA -0.292 3.878 4.170 0.000 0.000 0.242 87 I C 2.572 178.701 176.117 0.022 0.000 1.088 87 I CA 1.296 62.706 61.300 0.184 0.000 1.357 87 I CB -0.294 37.793 38.000 0.145 0.000 1.051 87 I HN 0.295 nan 8.210 nan 0.000 0.409 88 Q N 1.140 120.940 119.800 0.001 0.000 2.135 88 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 88 Q C 2.326 178.293 176.000 -0.055 0.000 0.981 88 Q CA 2.459 58.249 55.803 -0.021 0.000 0.856 88 Q CB -0.366 28.369 28.738 -0.005 0.000 0.902 88 Q HN 0.602 nan 8.270 nan 0.000 0.425 89 S N -0.806 114.857 115.700 -0.062 0.000 2.400 89 S HA -0.250 4.220 4.470 0.000 0.000 0.232 89 S C 1.932 176.438 174.600 -0.156 0.000 1.025 89 S CA 1.289 59.440 58.200 -0.083 0.000 0.993 89 S CB -0.424 62.739 63.200 -0.063 0.000 0.808 89 S HN 0.453 nan 8.310 nan 0.000 0.478 90 Q N 1.207 120.841 119.800 -0.276 0.000 2.046 90 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 90 Q C 1.998 177.807 176.000 -0.318 0.000 0.975 90 Q CA 1.544 57.072 55.803 -0.458 0.000 0.836 90 Q CB -0.515 27.578 28.738 -1.075 0.000 0.896 90 Q HN 0.540 nan 8.270 nan 0.000 0.428 91 I N 1.369 121.804 120.570 -0.224 0.000 2.208 91 I HA -0.264 3.906 4.170 0.000 0.000 0.245 91 I C 1.528 177.605 176.117 -0.068 0.000 1.097 91 I CA 1.529 62.744 61.300 -0.140 0.000 1.363 91 I CB -1.416 36.550 38.000 -0.057 0.000 1.051 91 I HN 0.284 nan 8.210 nan 0.000 0.413 92 D N 0.830 121.199 120.400 -0.051 0.000 2.123 92 D HA -0.170 4.470 4.640 0.000 0.000 0.196 92 D C 2.278 178.572 176.300 -0.009 0.000 0.992 92 D CA 1.028 55.020 54.000 -0.012 0.000 0.833 92 D CB -0.090 40.701 40.800 -0.016 0.000 0.954 92 D HN 0.204 nan 8.370 nan 0.000 0.455 93 I N 0.721 121.258 120.570 -0.055 0.000 2.202 93 I HA -0.181 3.989 4.170 0.000 0.000 0.242 93 I C 2.550 178.665 176.117 -0.003 0.000 1.091 93 I CA 0.710 61.983 61.300 -0.044 0.000 1.368 93 I CB -1.078 36.867 38.000 -0.092 0.000 1.058 93 I HN 0.069 nan 8.210 nan 0.000 0.410 94 L N 0.585 121.780 121.223 -0.047 0.000 2.079 94 L HA -0.236 4.105 4.340 0.000 0.000 0.210 94 L C 2.119 179.166 176.870 0.295 0.000 1.081 94 L CA 1.252 56.112 54.840 0.034 0.000 0.752 94 L CB -0.783 40.992 42.059 -0.473 0.000 0.896 94 L HN 0.304 nan 8.230 nan 0.000 0.433 95 N N 0.025 118.854 118.700 0.215 0.000 2.453 95 N HA -0.115 4.625 4.740 0.000 0.000 0.183 95 N C 1.641 177.264 175.510 0.189 0.000 1.041 95 N CA 0.901 54.097 53.050 0.244 0.000 0.900 95 N CB 0.053 38.642 38.487 0.170 0.000 0.961 95 N HN 0.458 nan 8.380 nan 0.000 0.443 96 K N 0.444 120.930 120.400 0.145 0.000 2.078 96 K HA 0.011 4.331 4.320 0.000 0.000 0.203 96 K C 1.001 177.682 176.600 0.134 0.000 1.043 96 K CA 0.724 57.079 56.287 0.114 0.000 0.960 96 K CB 0.046 32.588 32.500 0.070 0.000 0.761 96 K HN -0.013 nan 8.250 nan 0.000 0.448 97 D N 0.703 121.170 120.400 0.111 0.000 2.144 97 D HA -0.119 4.521 4.640 0.000 0.000 0.199 97 D C 1.418 177.737 176.300 0.030 0.000 0.984 97 D CA 1.180 55.184 54.000 0.006 0.000 0.834 97 D CB -0.163 40.452 40.800 -0.309 0.000 0.955 97 D HN 0.096 nan 8.370 nan 0.000 0.465 98 F N 0.007 120.078 119.950 0.201 0.000 2.797 98 F HA 0.150 4.677 4.527 0.000 0.000 0.302 98 F C 1.675 177.570 175.800 0.159 0.000 1.130 98 F CA 0.163 58.305 58.000 0.236 0.000 1.387 98 F CB 0.427 39.618 39.000 0.319 0.000 1.107 98 F HN -0.240 nan 8.300 nan 0.000 0.577 99 R N -0.027 120.625 120.500 0.252 0.000 2.535 99 R HA 0.103 4.443 4.340 0.000 0.000 0.323 99 R C 0.480 176.854 176.300 0.124 0.000 0.979 99 R CA -0.146 56.052 56.100 0.164 0.000 1.120 99 R CB -0.076 30.306 30.300 0.137 0.000 1.306 99 R HN 0.102 nan 8.270 nan 0.000 0.540 100 K N 1.170 121.650 120.400 0.133 0.000 3.071 100 K HA -0.159 4.161 4.320 0.000 0.000 0.265 100 K C -0.084 176.562 176.600 0.077 0.000 1.060 100 K CA 0.389 56.737 56.287 0.103 0.000 0.767 100 K CB -1.148 31.404 32.500 0.087 0.000 1.241 100 K HN 0.208 nan 8.250 nan 0.000 0.486 101 L N 0.810 122.083 121.223 0.083 0.000 2.693 101 L HA 0.078 4.418 4.340 0.000 0.000 0.235 101 L C 0.610 177.513 176.870 0.056 0.000 1.127 101 L CA -0.378 54.500 54.840 0.064 0.000 0.914 101 L CB -0.005 42.093 42.059 0.067 0.000 1.193 101 L HN 0.291 nan 8.230 nan 0.000 0.502 102 N N 0.086 118.824 118.700 0.064 0.000 2.468 102 N HA -0.079 4.661 4.740 0.000 0.000 0.265 102 N C 1.034 176.565 175.510 0.034 0.000 1.199 102 N CA 0.610 53.692 53.050 0.054 0.000 0.928 102 N CB 1.375 39.907 38.487 0.076 0.000 1.059 102 N HN 0.080 nan 8.380 nan 0.000 0.467 103 S N 1.182 116.897 115.700 0.025 0.000 2.423 103 S HA -0.225 4.245 4.470 0.000 0.000 0.231 103 S C 0.880 175.483 174.600 0.005 0.000 1.014 103 S CA 0.985 59.193 58.200 0.014 0.000 0.965 103 S CB -0.393 62.814 63.200 0.012 0.000 0.785 103 S HN 0.728 nan 8.310 nan 0.000 0.495 104 D N 1.341 121.744 120.400 0.006 0.000 2.378 104 D HA 0.043 4.683 4.640 0.000 0.000 0.227 104 D C 1.468 177.751 176.300 -0.028 0.000 1.012 104 D CA 0.131 54.127 54.000 -0.007 0.000 0.905 104 D CB -0.578 40.221 40.800 -0.002 0.000 0.895 104 D HN 0.339 nan 8.370 nan 0.000 0.532 105 V N 1.088 120.988 119.914 -0.022 0.000 2.688 105 V HA -0.250 3.870 4.120 0.000 0.000 0.256 105 V C 2.161 178.228 176.094 -0.044 0.000 1.084 105 V CA 2.064 64.340 62.300 -0.040 0.000 1.103 105 V CB -0.795 31.019 31.823 -0.014 0.000 0.688 105 V HN 0.468 nan 8.190 nan 0.000 0.480 106 S N -1.054 114.626 115.700 -0.033 0.000 2.500 106 S HA -0.241 4.229 4.470 0.000 0.000 0.239 106 S C 1.630 176.197 174.600 -0.054 0.000 0.989 106 S CA 1.347 59.526 58.200 -0.036 0.000 0.951 106 S CB -0.429 62.757 63.200 -0.023 0.000 0.759 106 S HN 0.783 nan 8.310 nan 0.000 0.523 107 Q N 0.675 120.437 119.800 -0.063 0.000 2.472 107 Q HA 0.177 4.517 4.340 0.000 0.000 0.208 107 Q C -0.197 175.722 176.000 -0.135 0.000 0.958 107 Q CA 0.098 55.852 55.803 -0.081 0.000 0.932 107 Q CB 0.030 28.732 28.738 -0.059 0.000 1.007 107 Q HN 0.445 nan 8.270 nan 0.000 0.508 108 V N 3.429 123.268 119.914 -0.126 0.000 2.529 108 V HA 0.054 4.174 4.120 0.000 0.000 0.292 108 V C -1.983 173.997 176.094 -0.192 0.000 1.028 108 V CA -1.281 60.940 62.300 -0.132 0.000 1.074 108 V CB 0.105 31.889 31.823 -0.066 0.000 0.958 108 V HN 0.108 nan 8.190 nan 0.000 0.481 109 P HA 0.020 nan 4.420 nan 0.000 0.265 109 P C 1.019 178.128 177.300 -0.319 0.000 1.187 109 P CA 0.265 63.033 63.100 -0.553 0.000 0.766 109 P CB 0.497 31.544 31.700 -1.088 0.000 0.820 110 S N 1.583 117.130 115.700 -0.255 0.000 2.400 110 S HA -0.186 4.284 4.470 0.000 0.000 0.232 110 S C 1.718 176.222 174.600 -0.159 0.000 1.025 110 S CA 1.591 59.700 58.200 -0.152 0.000 0.993 110 S CB -1.628 61.508 63.200 -0.106 0.000 0.808 110 S HN 0.409 nan 8.310 nan 0.000 0.478 111 V N -3.393 116.346 119.914 -0.291 0.000 2.594 111 V HA 0.021 4.141 4.120 0.000 0.000 0.253 111 V C 1.643 177.604 176.094 -0.221 0.000 1.069 111 V CA 1.036 63.134 62.300 -0.337 0.000 1.082 111 V CB -1.133 30.353 31.823 -0.561 0.000 0.680 111 V HN 0.701 nan 8.190 nan 0.000 0.469 112 W N 0.816 122.079 121.300 -0.061 0.000 3.005 112 W HA 0.418 5.078 4.660 0.000 0.000 0.374 112 W C 2.396 178.874 176.519 -0.069 0.000 1.076 112 W CA 0.027 57.334 57.345 -0.064 0.000 1.794 112 W CB -0.705 28.701 29.460 -0.090 0.000 1.113 112 W HN 0.513 nan 8.180 nan 0.000 0.584 113 S N 0.264 116.020 115.700 0.092 0.000 2.474 113 S HA -0.152 4.318 4.470 0.000 0.000 0.235 113 S C 1.233 175.860 174.600 0.045 0.000 0.997 113 S CA 1.097 59.322 58.200 0.042 0.000 0.949 113 S CB -0.273 62.923 63.200 -0.006 0.000 0.766 113 S HN 0.054 nan 8.310 nan 0.000 0.517 114 N N 1.021 119.757 118.700 0.061 0.000 2.398 114 N HA 0.287 5.027 4.740 0.000 0.000 0.188 114 N C 1.035 176.578 175.510 0.055 0.000 1.122 114 N CA 0.332 53.412 53.050 0.050 0.000 0.866 114 N CB -0.078 38.436 38.487 0.045 0.000 0.970 114 N HN 0.471 nan 8.380 nan 0.000 0.462 115 L N 0.126 121.392 121.223 0.071 0.000 2.554 115 L HA 0.300 4.640 4.340 0.000 0.000 0.225 115 L C 0.313 177.200 176.870 0.028 0.000 1.104 115 L CA -0.023 54.846 54.840 0.047 0.000 0.866 115 L CB 0.131 42.215 42.059 0.041 0.000 1.047 115 L HN -0.039 nan 8.230 nan 0.000 0.468 116 I N 1.052 121.641 120.570 0.032 0.000 2.683 116 I HA 0.081 4.251 4.170 0.000 0.000 0.286 116 I C 0.638 176.784 176.117 0.048 0.000 1.175 116 I CA 0.104 61.420 61.300 0.027 0.000 1.429 116 I CB 0.525 38.534 38.000 0.016 0.000 1.371 116 I HN -0.009 nan 8.210 nan 0.000 0.569 117 A N 4.959 127.826 122.820 0.078 0.000 2.324 117 A HA 0.426 4.746 4.320 0.000 0.000 0.330 117 A C -0.694 176.955 177.584 0.108 0.000 1.165 117 A CA -0.573 51.515 52.037 0.085 0.000 0.813 117 A CB 1.055 20.105 19.000 0.084 0.000 1.197 117 A HN 0.694 nan 8.150 nan 0.000 0.484 118 D N 2.353 122.801 120.400 0.081 0.000 2.396 118 D HA 0.305 4.945 4.640 0.000 0.000 0.225 118 D C 0.439 176.785 176.300 0.076 0.000 1.121 118 D CA -0.427 53.627 54.000 0.089 0.000 0.853 118 D CB 0.819 41.659 40.800 0.067 0.000 1.043 118 D HN 0.189 nan 8.370 nan 0.000 0.500 119 L N 3.548 124.829 121.223 0.097 0.000 2.362 119 L HA 0.159 4.499 4.340 0.000 0.000 0.219 119 L C 1.976 178.881 176.870 0.057 0.000 1.134 119 L CA 1.178 56.055 54.840 0.060 0.000 0.807 119 L CB -0.786 41.312 42.059 0.066 0.000 0.927 119 L HN 0.846 nan 8.230 nan 0.000 0.447 120 G N 0.088 108.931 108.800 0.072 0.000 2.246 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 120 G C 0.177 175.078 174.900 0.001 0.000 1.055 120 G CA 0.399 45.520 45.100 0.036 0.000 0.851 120 G HN 0.316 nan 8.290 nan 0.000 0.500 121 I N -0.449 120.132 120.570 0.018 0.000 2.498 121 I HA 0.547 4.717 4.170 0.000 0.000 0.290 121 I C 0.058 176.059 176.117 -0.194 0.000 1.032 121 I CA -0.779 60.430 61.300 -0.153 0.000 1.073 121 I CB 2.050 39.908 38.000 -0.237 0.000 1.251 121 I HN 0.123 nan 8.210 nan 0.000 0.426 122 E N 4.487 124.479 120.200 -0.347 0.000 2.359 122 E HA 0.676 5.026 4.350 0.000 0.000 0.266 122 E C -1.662 174.644 176.600 -0.491 0.000 0.920 122 E CA -0.685 55.580 56.400 -0.226 0.000 0.788 122 E CB 2.702 32.393 29.700 -0.015 0.000 1.279 122 E HN 0.258 nan 8.360 nan 0.000 0.438 123 F N 1.338 121.295 119.950 0.013 0.000 2.565 123 F HA 0.542 5.069 4.527 0.000 0.000 0.313 123 F C -0.699 175.163 175.800 0.103 0.000 1.091 123 F CA -0.945 57.029 58.000 -0.044 0.000 0.915 123 F CB 1.216 40.106 39.000 -0.183 0.000 1.208 123 F HN 0.340 nan 8.300 nan 0.000 0.453 124 F N 0.335 120.341 119.950 0.094 0.000 2.591 124 F HA 0.735 5.262 4.527 0.000 0.000 0.309 124 F C -1.658 174.169 175.800 0.045 0.000 1.098 124 F CA -1.497 56.535 58.000 0.054 0.000 0.937 124 F CB 0.982 40.001 39.000 0.032 0.000 1.250 124 F HN 0.251 nan 8.300 nan 0.000 0.447 125 L N 3.773 125.048 121.223 0.087 0.000 2.462 125 L HA 0.403 4.743 4.340 0.000 0.000 0.272 125 L C 0.906 177.829 176.870 0.088 0.000 1.166 125 L CA -0.421 54.414 54.840 -0.008 0.000 0.880 125 L CB 0.590 42.658 42.059 0.015 0.000 1.142 125 L HN 0.974 nan 8.230 nan 0.000 0.473 126 A N 2.612 125.430 122.820 -0.003 0.000 2.561 126 A HA 0.166 4.486 4.320 0.000 0.000 0.234 126 A C 1.183 178.931 177.584 0.273 0.000 1.055 126 A CA 0.479 52.634 52.037 0.196 0.000 0.756 126 A CB 0.130 19.362 19.000 0.387 0.000 0.986 126 A HN 0.898 nan 8.150 nan 0.000 0.505 127 T N -0.854 113.898 114.554 0.329 0.000 2.990 127 T HA 0.271 4.621 4.350 0.000 0.000 0.250 127 T C 0.478 175.298 174.700 0.201 0.000 1.041 127 T CA 0.431 62.669 62.100 0.229 0.000 1.010 127 T CB -0.038 68.942 68.868 0.188 0.000 1.003 127 T HN 0.583 nan 8.240 nan 0.000 0.499 128 K N 2.483 123.033 120.400 0.250 0.000 2.397 128 K HA 0.435 4.755 4.320 0.000 0.000 0.253 128 K C -1.205 175.533 176.600 0.230 0.000 0.932 128 K CA -0.854 55.547 56.287 0.190 0.000 0.795 128 K CB 1.837 34.418 32.500 0.136 0.000 1.159 128 K HN 0.321 nan 8.250 nan 0.000 0.424 129 D N 1.981 122.402 120.400 0.036 0.000 2.433 129 D HA 0.144 4.784 4.640 0.000 0.000 0.255 129 D C -1.877 174.235 176.300 -0.312 0.000 1.226 129 D CA -1.893 51.897 54.000 -0.350 0.000 1.015 129 D CB 0.264 40.795 40.800 -0.448 0.000 1.091 129 D HN 0.101 nan 8.370 nan 0.000 0.527 130 P HA -0.029 nan 4.420 nan 0.000 0.228 130 P C 0.025 177.226 177.300 -0.165 0.000 1.151 130 P CA 1.095 64.025 63.100 -0.283 0.000 0.770 130 P CB -0.071 31.352 31.700 -0.461 0.000 0.786 131 N N -1.880 116.708 118.700 -0.188 0.000 2.280 131 N HA 0.189 4.930 4.740 0.000 0.000 0.192 131 N C 1.125 176.599 175.510 -0.061 0.000 1.109 131 N CA 0.560 53.546 53.050 -0.107 0.000 0.855 131 N CB 0.131 38.553 38.487 -0.109 0.000 0.974 131 N HN 0.043 nan 8.380 nan 0.000 0.482 132 G N 0.422 109.193 108.800 -0.048 0.000 2.157 132 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 132 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 132 G C -0.330 174.567 174.900 -0.004 0.000 0.982 132 G CA -0.464 44.630 45.100 -0.011 0.000 0.650 132 G HN 0.232 nan 8.290 nan 0.000 0.527 133 N N 0.837 119.524 118.700 -0.022 0.000 2.513 133 N HA 0.328 5.069 4.740 0.000 0.000 0.274 133 N C 0.439 175.963 175.510 0.022 0.000 1.189 133 N CA -0.297 52.750 53.050 -0.004 0.000 0.975 133 N CB 0.544 39.021 38.487 -0.017 0.000 1.157 133 N HN 0.213 nan 8.380 nan 0.000 0.465 134 Q N 0.419 120.241 119.800 0.036 0.000 2.361 134 Q HA 0.084 4.425 4.340 0.000 0.000 0.276 134 Q C 0.070 176.117 176.000 0.077 0.000 1.022 134 Q CA 0.771 56.610 55.803 0.060 0.000 0.898 134 Q CB 0.662 29.430 28.738 0.050 0.000 1.246 134 Q HN 0.557 nan 8.270 nan 0.000 0.410 135 T N -1.018 113.603 114.554 0.113 0.000 2.883 135 T HA 0.310 4.660 4.350 0.000 0.000 0.301 135 T C 0.761 175.532 174.700 0.119 0.000 1.158 135 T CA -0.084 62.101 62.100 0.142 0.000 1.007 135 T CB 1.155 70.177 68.868 0.257 0.000 1.186 135 T HN 0.649 nan 8.240 nan 0.000 0.499 136 T N -0.396 114.212 114.554 0.089 0.000 3.088 136 T HA 0.339 4.689 4.350 0.000 0.000 0.259 136 T C 1.654 176.372 174.700 0.030 0.000 1.122 136 T CA 1.030 63.162 62.100 0.054 0.000 1.095 136 T CB -0.325 68.559 68.868 0.027 0.000 0.930 136 T HN 1.725 nan 8.240 nan 0.000 0.508 137 G N 1.158 109.973 108.800 0.026 0.000 2.157 137 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 137 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 137 G C -0.078 174.658 174.900 -0.274 0.000 0.979 137 G CA 0.101 45.142 45.100 -0.098 0.000 0.650 137 G HN 0.653 nan 8.290 nan 0.000 0.529 138 I N 1.731 122.185 120.570 -0.194 0.000 2.447 138 I HA 0.470 4.640 4.170 0.000 0.000 0.287 138 I C 0.505 176.526 176.117 -0.161 0.000 1.023 138 I CA -0.395 60.767 61.300 -0.229 0.000 1.083 138 I CB 2.165 40.087 38.000 -0.130 0.000 1.245 138 I HN 0.227 nan 8.210 nan 0.000 0.434 139 T N 3.075 117.500 114.554 -0.216 0.000 2.929 139 T HA 0.681 5.031 4.350 0.000 0.000 0.284 139 T C -0.194 174.512 174.700 0.010 0.000 1.014 139 T CA -0.856 61.222 62.100 -0.037 0.000 1.051 139 T CB 1.504 70.407 68.868 0.058 0.000 1.028 139 T HN 0.547 nan 8.240 nan 0.000 0.485 140 R N 1.276 121.832 120.500 0.093 0.000 2.502 140 R HA 0.536 4.876 4.340 0.000 0.000 0.298 140 R C -1.153 175.296 176.300 0.249 0.000 1.018 140 R CA -0.680 55.533 56.100 0.189 0.000 0.899 140 R CB 2.258 32.666 30.300 0.179 0.000 1.181 140 R HN 0.725 nan 8.270 nan 0.000 0.444 141 T N 2.463 117.149 114.554 0.220 0.000 2.847 141 T HA 0.180 4.530 4.350 0.000 0.000 0.291 141 T C -0.634 173.897 174.700 -0.281 0.000 0.998 141 T CA -0.581 61.540 62.100 0.035 0.000 0.967 141 T CB 1.710 70.590 68.868 0.019 0.000 0.954 141 T HN 0.418 nan 8.240 nan 0.000 0.441 142 Q N 2.028 121.514 119.800 -0.524 0.000 2.314 142 Q HA 0.467 4.807 4.340 0.000 0.000 0.258 142 Q C -0.418 175.253 176.000 -0.547 0.000 0.954 142 Q CA 0.015 55.140 55.803 -1.129 0.000 0.890 142 Q CB 0.793 28.896 28.738 -1.058 0.000 1.210 142 Q HN 0.645 nan 8.270 nan 0.000 0.410 143 T N 0.545 114.809 114.554 -0.482 0.000 2.903 143 T HA 0.291 4.641 4.350 0.000 0.000 0.299 143 T C 0.494 175.093 174.700 -0.169 0.000 1.093 143 T CA -0.139 61.846 62.100 -0.191 0.000 1.002 143 T CB 1.358 70.238 68.868 0.019 0.000 1.127 143 T HN 0.692 nan 8.240 nan 0.000 0.488 144 S N 1.608 117.238 115.700 -0.116 0.000 2.548 144 S HA 0.194 4.664 4.470 0.000 0.000 0.215 144 S C 0.644 175.175 174.600 -0.115 0.000 0.976 144 S CA -0.200 57.939 58.200 -0.101 0.000 0.908 144 S CB -0.152 62.997 63.200 -0.085 0.000 0.781 144 S HN 0.504 nan 8.310 nan 0.000 0.519 145 V N 3.586 123.408 119.914 -0.154 0.000 2.637 145 V HA 0.198 4.318 4.120 0.000 0.000 0.296 145 V C 1.773 177.691 176.094 -0.294 0.000 1.046 145 V CA 0.669 62.772 62.300 -0.327 0.000 1.066 145 V CB 0.949 32.427 31.823 -0.575 0.000 0.968 145 V HN 0.696 nan 8.190 nan 0.000 0.483 146 T N 0.811 115.199 114.554 -0.277 0.000 3.014 146 T HA 0.259 4.609 4.350 0.000 0.000 0.250 146 T C 0.031 174.773 174.700 0.068 0.000 1.060 146 T CA 0.153 62.230 62.100 -0.038 0.000 1.040 146 T CB -0.004 68.913 68.868 0.082 0.000 0.971 146 T HN 0.595 nan 8.240 nan 0.000 0.497 147 F N -0.345 119.428 119.950 -0.295 0.000 2.654 147 F HA 0.786 5.313 4.527 0.000 0.000 0.308 147 F C -1.900 173.616 175.800 -0.475 0.000 1.108 147 F CA -2.492 55.374 58.000 -0.223 0.000 0.957 147 F CB 0.861 39.813 39.000 -0.080 0.000 1.309 147 F HN -0.146 nan 8.300 nan 0.000 0.446 148 F N 0.436 120.466 119.950 0.134 0.000 2.575 148 F HA 0.831 5.358 4.527 0.000 0.000 0.330 148 F C 0.462 176.361 175.800 0.165 0.000 1.056 148 F CA -0.423 57.604 58.000 0.045 0.000 0.964 148 F CB 2.481 41.510 39.000 0.048 0.000 1.258 148 F HN 0.842 nan 8.300 nan 0.000 0.484 149 T N -4.118 110.598 114.554 0.272 0.000 2.831 149 T HA 0.283 4.633 4.350 0.000 0.000 0.287 149 T C 0.683 175.346 174.700 -0.061 0.000 1.070 149 T CA -0.084 62.097 62.100 0.134 0.000 1.010 149 T CB 1.108 70.045 68.868 0.115 0.000 1.264 149 T HN 0.670 nan 8.240 nan 0.000 0.532 150 T N -0.964 113.412 114.554 -0.296 0.000 3.155 150 T HA -0.028 4.323 4.350 0.000 0.000 0.264 150 T C 1.817 176.328 174.700 -0.315 0.000 1.160 150 T CA 0.977 62.639 62.100 -0.730 0.000 1.075 150 T CB -0.876 67.655 68.868 -0.562 0.000 0.921 150 T HN 0.827 nan 8.240 nan 0.000 0.533 151 S N 1.081 116.722 115.700 -0.098 0.000 2.607 151 S HA 0.057 4.527 4.470 0.000 0.000 0.224 151 S C 0.368 175.014 174.600 0.075 0.000 0.969 151 S CA 0.161 58.360 58.200 -0.000 0.000 0.927 151 S CB -0.452 62.754 63.200 0.010 0.000 0.772 151 S HN 0.464 nan 8.310 nan 0.000 0.533 152 D N 0.408 120.874 120.400 0.110 0.000 3.091 152 D HA -0.123 4.517 4.640 0.000 0.000 0.216 152 D C 0.394 176.786 176.300 0.154 0.000 1.129 152 D CA 1.103 55.188 54.000 0.142 0.000 0.913 152 D CB -1.654 39.250 40.800 0.174 0.000 1.101 152 D HN 0.580 nan 8.370 nan 0.000 0.426 153 E N 0.186 120.495 120.200 0.182 0.000 2.160 153 E HA -0.085 4.265 4.350 0.000 0.000 0.195 153 E C 2.049 178.757 176.600 0.179 0.000 0.991 153 E CA 0.915 57.460 56.400 0.241 0.000 0.810 153 E CB 0.068 29.917 29.700 0.250 0.000 0.742 153 E HN 0.328 nan 8.360 nan 0.000 0.466 154 V N 0.811 120.668 119.914 -0.095 0.000 2.913 154 V HA -0.194 3.927 4.120 0.000 0.000 0.260 154 V C 1.150 176.795 176.094 -0.749 0.000 1.098 154 V CA 1.521 63.411 62.300 -0.683 0.000 1.121 154 V CB -0.181 31.044 31.823 -0.996 0.000 0.714 154 V HN 0.202 nan 8.190 nan 0.000 0.487 155 K N -0.869 119.080 120.400 -0.753 0.000 2.404 155 K HA 0.206 4.526 4.320 0.000 0.000 0.194 155 K C -0.571 175.561 176.600 -0.780 0.000 1.023 155 K CA 0.073 55.715 56.287 -1.075 0.000 1.094 155 K CB 0.279 31.982 32.500 -1.328 0.000 0.841 155 K HN 0.394 nan 8.250 nan 0.000 0.523 156 F N -0.674 119.190 119.950 -0.144 0.000 2.547 156 F HA 0.306 4.833 4.527 0.000 0.000 0.316 156 F C 0.993 176.781 175.800 -0.020 0.000 1.121 156 F CA -1.020 56.955 58.000 -0.043 0.000 0.911 156 F CB 1.595 40.577 39.000 -0.031 0.000 1.179 156 F HN -0.192 nan 8.300 nan 0.000 0.443 157 A N 1.299 124.216 122.820 0.160 0.000 1.940 157 A HA -0.176 4.144 4.320 0.000 0.000 0.219 157 A C 2.186 179.830 177.584 0.101 0.000 1.176 157 A CA 2.235 54.333 52.037 0.101 0.000 0.631 157 A CB -0.945 18.102 19.000 0.078 0.000 0.814 157 A HN 0.789 nan 8.150 nan 0.000 0.446 158 S N 0.249 116.022 115.700 0.122 0.000 2.442 158 S HA -0.097 4.373 4.470 0.000 0.000 0.236 158 S C 1.487 176.113 174.600 0.043 0.000 1.007 158 S CA 1.353 59.590 58.200 0.062 0.000 0.965 158 S CB -0.606 62.613 63.200 0.032 0.000 0.773 158 S HN 0.896 nan 8.310 nan 0.000 0.504 159 S N -0.220 115.533 115.700 0.088 0.000 2.574 159 S HA 0.610 5.080 4.470 0.000 0.000 0.242 159 S C 1.184 175.857 174.600 0.123 0.000 0.982 159 S CA -0.050 58.193 58.200 0.071 0.000 0.977 159 S CB 0.002 63.247 63.200 0.076 0.000 0.814 159 S HN 1.275 nan 8.310 nan 0.000 0.464 160 G N -0.173 108.695 108.800 0.114 0.000 2.141 160 G HA2 -0.098 3.862 3.960 0.000 0.000 0.242 160 G HA3 -0.098 3.862 3.960 0.000 0.000 0.242 160 G C 0.453 175.486 174.900 0.221 0.000 0.982 160 G CA -0.089 45.093 45.100 0.135 0.000 0.662 160 G HN 1.026 nan 8.290 nan 0.000 0.527 161 G N -0.711 108.173 108.800 0.140 0.000 3.194 161 G HA2 0.689 4.649 3.960 0.000 0.000 0.160 161 G HA3 0.689 4.649 3.960 0.000 0.000 0.160 161 G C -0.435 174.464 174.900 -0.002 0.000 1.267 161 G CA 0.565 45.649 45.100 -0.027 0.000 0.962 161 G HN 0.743 nan 8.290 nan 0.000 0.612 162 E N -0.091 120.106 120.200 -0.004 0.000 2.304 162 E HA 0.361 4.711 4.350 0.000 0.000 0.277 162 E C -1.612 174.993 176.600 0.008 0.000 0.898 162 E CA -0.652 55.752 56.400 0.008 0.000 0.764 162 E CB 1.444 31.120 29.700 -0.040 0.000 1.216 162 E HN 0.231 nan 8.360 nan 0.000 0.419 163 D N 2.047 122.434 120.400 -0.021 0.000 2.449 163 D HA 0.282 4.922 4.640 0.000 0.000 0.236 163 D C -0.192 176.106 176.300 -0.005 0.000 1.149 163 D CA 0.349 54.341 54.000 -0.013 0.000 0.878 163 D CB 0.851 41.681 40.800 0.050 0.000 1.198 163 D HN 0.533 nan 8.370 nan 0.000 0.446 164 A N 2.089 124.983 122.820 0.122 0.000 2.462 164 A HA 0.213 4.533 4.320 0.000 0.000 0.243 164 A C -0.343 177.409 177.584 0.279 0.000 1.076 164 A CA -0.327 51.835 52.037 0.208 0.000 0.773 164 A CB 0.120 19.309 19.000 0.314 0.000 1.010 164 A HN 0.419 nan 8.150 nan 0.000 0.493 165 W N 0.877 122.158 121.300 -0.033 0.000 2.215 165 W HA 0.442 5.102 4.660 0.000 0.000 0.342 165 W C -2.185 174.389 176.519 0.093 0.000 1.237 165 W CA -2.196 55.107 57.345 -0.069 0.000 1.283 165 W CB -0.653 28.576 29.460 -0.385 0.000 1.131 165 W HN 0.401 nan 8.180 nan 0.000 0.606 166 P HA -0.029 nan 4.420 nan 0.000 0.256 166 P C 0.371 177.890 177.300 0.364 0.000 1.173 166 P CA 0.801 64.080 63.100 0.299 0.000 0.768 166 P CB 0.173 32.017 31.700 0.240 0.000 0.758 167 A N 4.405 127.399 122.820 0.289 0.000 2.121 167 A HA -0.154 4.166 4.320 0.000 0.000 0.218 167 A C 1.619 179.384 177.584 0.302 0.000 1.154 167 A CA 1.419 53.666 52.037 0.351 0.000 0.679 167 A CB -0.642 18.552 19.000 0.325 0.000 0.795 167 A HN 0.555 nan 8.150 nan 0.000 0.458 168 D N -1.115 119.336 120.400 0.085 0.000 2.355 168 D HA -0.050 4.590 4.640 0.000 0.000 0.218 168 D C 1.569 177.522 176.300 -0.578 0.000 1.004 168 D CA 0.493 54.377 54.000 -0.193 0.000 0.880 168 D CB -0.212 40.508 40.800 -0.135 0.000 0.911 168 D HN 0.491 nan 8.370 nan 0.000 0.528 169 R N -1.617 118.699 120.500 -0.306 0.000 2.435 169 R HA 0.186 4.526 4.340 0.000 0.000 0.221 169 R C -0.264 175.818 176.300 -0.363 0.000 0.885 169 R CA 0.048 55.858 56.100 -0.484 0.000 1.018 169 R CB 0.820 30.854 30.300 -0.444 0.000 1.259 169 R HN 0.118 nan 8.270 nan 0.000 0.597 170 Y N -0.012 120.474 120.300 0.310 0.000 2.512 170 Y HA 0.337 4.887 4.550 0.000 0.000 0.348 170 Y C -0.706 175.374 175.900 0.300 0.000 0.990 170 Y CA -1.407 56.875 58.100 0.303 0.000 1.033 170 Y CB 1.579 40.154 38.460 0.193 0.000 1.259 170 Y HN -0.198 nan 8.280 nan 0.000 0.461 171 L N 4.037 125.324 121.223 0.108 0.000 2.260 171 L HA 0.416 4.756 4.340 0.000 0.000 0.289 171 L C -0.659 175.990 176.870 -0.369 0.000 1.057 171 L CA -0.318 54.323 54.840 -0.331 0.000 0.811 171 L CB 0.030 41.624 42.059 -0.775 0.000 1.184 171 L HN 0.537 nan 8.230 nan 0.000 0.429 172 N N 6.788 125.265 118.700 -0.371 0.000 2.458 172 N HA 0.321 5.061 4.740 0.000 0.000 0.270 172 N C -0.854 174.237 175.510 -0.699 0.000 1.102 172 N CA 0.015 52.670 53.050 -0.658 0.000 0.967 172 N CB 1.356 39.380 38.487 -0.772 0.000 1.078 172 N HN 0.577 nan 8.380 nan 0.000 0.471 173 I N 2.245 122.355 120.570 -0.767 0.000 2.382 173 I HA 0.305 4.475 4.170 0.000 0.000 0.286 173 I C -0.207 175.575 176.117 -0.558 0.000 1.002 173 I CA -0.753 60.242 61.300 -0.508 0.000 1.135 173 I CB 1.480 39.266 38.000 -0.357 0.000 1.288 173 I HN 0.271 nan 8.210 nan 0.000 0.448 174 W N 5.919 127.065 121.300 -0.257 0.000 2.365 174 W HA 0.519 5.179 4.660 0.000 0.000 0.316 174 W C -0.674 175.645 176.519 -0.333 0.000 1.164 174 W CA -0.616 56.580 57.345 -0.250 0.000 1.204 174 W CB 1.895 31.207 29.460 -0.246 0.000 1.213 174 W HN 0.096 nan 8.180 nan 0.000 0.539 175 V N 4.102 123.921 119.914 -0.159 0.000 2.444 175 V HA 0.342 4.462 4.120 0.000 0.000 0.294 175 V C 0.198 176.245 176.094 -0.078 0.000 1.022 175 V CA -0.610 61.537 62.300 -0.254 0.000 0.850 175 V CB 1.063 32.553 31.823 -0.556 0.000 0.992 175 V HN 0.707 nan 8.190 nan 0.000 0.426 176 C N 2.029 121.327 119.300 -0.002 0.000 3.213 176 C HA 0.665 5.125 4.460 0.000 0.000 0.319 176 C C 1.361 176.488 174.990 0.228 0.000 1.386 176 C CA -0.530 58.564 59.018 0.126 0.000 1.494 176 C CB 1.540 29.341 27.740 0.103 0.000 1.905 176 C HN 0.890 nan 8.230 nan 0.000 0.456 177 H N -0.211 118.982 119.070 0.204 0.000 2.384 177 H HA 0.363 4.919 4.556 0.000 0.000 0.300 177 H C 0.259 175.689 175.328 0.170 0.000 1.057 177 H CA 1.776 57.927 56.048 0.171 0.000 1.370 177 H CB 0.183 30.049 29.762 0.174 0.000 1.417 177 H HN 0.550 nan 8.280 nan 0.000 0.527 178 V N 1.572 121.603 119.914 0.195 0.000 2.638 178 V HA 0.320 4.440 4.120 0.000 0.000 0.306 178 V C -0.783 175.457 176.094 0.243 0.000 1.052 178 V CA -0.782 61.587 62.300 0.114 0.000 0.885 178 V CB 2.251 34.147 31.823 0.121 0.000 0.999 178 V HN 0.118 nan 8.190 nan 0.000 0.424 179 L N 4.730 126.053 121.223 0.167 0.000 2.386 179 L HA 0.688 5.028 4.340 0.000 0.000 0.271 179 L C -0.460 176.486 176.870 0.127 0.000 0.993 179 L CA -0.598 54.369 54.840 0.212 0.000 0.819 179 L CB 2.325 44.512 42.059 0.213 0.000 1.294 179 L HN 0.568 nan 8.230 nan 0.000 0.414 180 K N 1.238 121.724 120.400 0.143 0.000 2.435 180 K HA 0.486 4.806 4.320 0.000 0.000 0.251 180 K C -0.555 176.066 176.600 0.036 0.000 0.954 180 K CA -0.691 55.629 56.287 0.055 0.000 0.820 180 K CB 2.493 34.993 32.500 0.002 0.000 1.292 180 K HN 0.659 nan 8.250 nan 0.000 0.436 181 S N 0.415 116.121 115.700 0.009 0.000 2.617 181 S HA 0.067 4.537 4.470 0.000 0.000 0.259 181 S C 0.991 175.595 174.600 0.008 0.000 1.301 181 S CA -0.232 57.967 58.200 -0.002 0.000 0.984 181 S CB 0.700 63.912 63.200 0.020 0.000 0.954 181 S HN 0.538 nan 8.310 nan 0.000 0.572 182 E N 0.644 120.846 120.200 0.005 0.000 2.160 182 E HA -0.129 4.222 4.350 0.000 0.000 0.195 182 E C 1.542 178.154 176.600 0.021 0.000 0.991 182 E CA 1.476 57.886 56.400 0.017 0.000 0.810 182 E CB -0.583 29.126 29.700 0.014 0.000 0.742 182 E HN 0.814 nan 8.360 nan 0.000 0.466 183 I N -3.957 116.623 120.570 0.016 0.000 3.855 183 I HA 0.393 4.563 4.170 0.000 0.000 0.327 183 I C 1.003 177.114 176.117 -0.011 0.000 1.359 183 I CA 0.481 61.786 61.300 0.009 0.000 1.142 183 I CB 0.140 38.149 38.000 0.016 0.000 1.041 183 I HN 0.030 nan 8.210 nan 0.000 0.403 184 G N 1.205 109.993 108.800 -0.021 0.000 2.141 184 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 184 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 184 G C -0.032 174.827 174.900 -0.068 0.000 0.982 184 G CA -0.120 44.941 45.100 -0.065 0.000 0.662 184 G HN 0.620 nan 8.290 nan 0.000 0.527 185 Q N 0.419 120.197 119.800 -0.036 0.000 2.313 185 Q HA 0.410 4.751 4.340 0.000 0.000 0.266 185 Q C 0.005 175.980 176.000 -0.042 0.000 0.989 185 Q CA -0.203 55.579 55.803 -0.035 0.000 0.890 185 Q CB 0.854 29.587 28.738 -0.007 0.000 1.200 185 Q HN 0.378 nan 8.270 nan 0.000 0.396 186 D N 2.544 122.908 120.400 -0.060 0.000 2.417 186 D HA 0.235 4.875 4.640 0.000 0.000 0.250 186 D C -0.778 175.490 176.300 -0.054 0.000 1.166 186 D CA 0.058 54.022 54.000 -0.060 0.000 0.881 186 D CB 0.406 41.161 40.800 -0.074 0.000 1.164 186 D HN 0.435 nan 8.370 nan 0.000 0.467 187 I N -0.069 120.483 120.570 -0.030 0.000 2.934 187 I HA 0.328 4.498 4.170 0.000 0.000 0.306 187 I C -0.005 176.090 176.117 -0.037 0.000 1.110 187 I CA -1.023 60.259 61.300 -0.031 0.000 1.019 187 I CB 1.954 39.980 38.000 0.042 0.000 1.227 187 I HN 0.284 nan 8.210 nan 0.000 0.434 188 L N 2.195 123.366 121.223 -0.087 0.000 2.513 188 L HA 0.566 4.906 4.340 0.000 0.000 0.222 188 L C 0.895 177.778 176.870 0.021 0.000 1.096 188 L CA 0.402 55.182 54.840 -0.100 0.000 0.857 188 L CB 0.096 41.980 42.059 -0.293 0.000 1.026 188 L HN 0.956 nan 8.230 nan 0.000 0.469 189 G N -0.626 108.238 108.800 0.106 0.000 2.387 189 G HA2 0.423 4.383 3.960 0.000 0.000 0.294 189 G HA3 0.423 4.383 3.960 0.000 0.000 0.294 189 G C -2.202 172.903 174.900 0.341 0.000 1.509 189 G CA -0.405 44.806 45.100 0.187 0.000 0.806 189 G HN -0.016 nan 8.290 nan 0.000 0.546 190 Y N -1.747 118.651 120.300 0.164 0.000 2.624 190 Y HA 0.868 5.418 4.550 0.000 0.000 0.334 190 Y C -0.450 175.546 175.900 0.159 0.000 1.155 190 Y CA -0.980 57.230 58.100 0.184 0.000 1.046 190 Y CB 1.072 39.618 38.460 0.144 0.000 1.316 190 Y HN 1.487 nan 8.280 nan 0.000 0.457 191 A N 2.069 124.996 122.820 0.177 0.000 2.430 191 A HA 0.712 5.032 4.320 0.000 0.000 0.300 191 A C -1.568 176.079 177.584 0.106 0.000 1.124 191 A CA -0.991 51.082 52.037 0.060 0.000 0.766 191 A CB 2.115 21.156 19.000 0.068 0.000 1.328 191 A HN 0.847 nan 8.150 nan 0.000 0.424 192 Q N 0.691 120.573 119.800 0.136 0.000 2.322 192 Q HA 0.578 4.918 4.340 0.000 0.000 0.265 192 Q C -1.499 174.576 176.000 0.126 0.000 0.985 192 Q CA -0.464 55.453 55.803 0.191 0.000 0.849 192 Q CB 0.745 29.628 28.738 0.242 0.000 1.274 192 Q HN 0.591 nan 8.270 nan 0.000 0.449 193 F N 4.428 124.452 119.950 0.124 0.000 2.490 193 F HA 0.204 4.731 4.527 0.000 0.000 0.336 193 F C -1.453 174.336 175.800 -0.018 0.000 1.178 193 F CA -1.095 56.935 58.000 0.049 0.000 1.301 193 F CB 0.118 39.149 39.000 0.051 0.000 1.175 193 F HN 0.510 nan 8.300 nan 0.000 0.593 194 P HA 0.155 nan 4.420 nan 0.000 0.269 194 P C 0.511 177.836 177.300 0.041 0.000 1.215 194 P CA 0.665 63.736 63.100 -0.049 0.000 0.780 194 P CB 0.833 32.455 31.700 -0.131 0.000 0.898 195 G N 0.416 109.233 108.800 0.028 0.000 2.232 195 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 195 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 195 G C 0.564 175.506 174.900 0.071 0.000 0.996 195 G CA -0.009 45.118 45.100 0.044 0.000 0.626 195 G HN 0.894 nan 8.290 nan 0.000 0.509 196 G N 0.758 109.619 108.800 0.101 0.000 2.588 196 G HA2 0.589 4.550 3.960 0.000 0.000 0.278 196 G HA3 0.589 4.550 3.960 0.000 0.000 0.278 196 G C -1.600 173.371 174.900 0.118 0.000 1.307 196 G CA -0.079 45.092 45.100 0.118 0.000 1.016 196 G HN 0.373 nan 8.290 nan 0.000 0.503 197 P HA 0.267 nan 4.420 nan 0.000 0.275 197 P C 0.598 177.986 177.300 0.147 0.000 1.227 197 P CA 0.148 63.324 63.100 0.127 0.000 0.781 197 P CB 1.515 33.295 31.700 0.134 0.000 0.906 198 A N 3.205 126.110 122.820 0.142 0.000 1.978 198 A HA -0.236 4.084 4.320 0.000 0.000 0.220 198 A C 1.936 179.622 177.584 0.170 0.000 1.170 198 A CA 1.762 53.899 52.037 0.167 0.000 0.636 198 A CB -1.087 18.001 19.000 0.146 0.000 0.810 198 A HN 0.564 nan 8.150 nan 0.000 0.448 199 E N -0.454 119.829 120.200 0.138 0.000 2.171 199 E HA -0.135 4.215 4.350 0.000 0.000 0.197 199 E C 1.654 178.233 176.600 -0.036 0.000 0.997 199 E CA 1.815 58.261 56.400 0.078 0.000 0.810 199 E CB -0.266 29.531 29.700 0.162 0.000 0.738 199 E HN 0.810 nan 8.360 nan 0.000 0.467 200 T N -2.722 111.863 114.554 0.052 0.000 3.200 200 T HA 0.175 4.525 4.350 0.000 0.000 0.284 200 T C -0.134 174.658 174.700 0.154 0.000 1.009 200 T CA -0.459 61.635 62.100 -0.009 0.000 0.907 200 T CB -0.046 68.837 68.868 0.026 0.000 1.120 200 T HN -0.102 nan 8.240 nan 0.000 0.534 201 D N 0.687 121.253 120.400 0.276 0.000 2.350 201 D HA 0.537 5.177 4.640 0.000 0.000 0.249 201 D C 0.845 177.429 176.300 0.474 0.000 1.119 201 D CA 1.437 55.663 54.000 0.376 0.000 0.886 201 D CB 0.179 41.212 40.800 0.387 0.000 1.195 201 D HN 0.574 nan 8.370 nan 0.000 0.437 202 G N 0.777 109.847 108.800 0.451 0.000 2.293 202 G HA2 0.257 4.217 3.960 0.000 0.000 0.282 202 G HA3 0.257 4.217 3.960 0.000 0.000 0.282 202 G C -1.038 173.924 174.900 0.103 0.000 1.299 202 G CA -0.379 44.826 45.100 0.176 0.000 1.018 202 G HN 1.141 nan 8.290 nan 0.000 0.478 203 V N -2.813 117.088 119.914 -0.021 0.000 2.914 203 V HA 0.941 5.061 4.120 0.000 0.000 0.314 203 V C -0.290 175.786 176.094 -0.031 0.000 1.084 203 V CA -1.015 61.241 62.300 -0.073 0.000 0.963 203 V CB 1.692 33.446 31.823 -0.115 0.000 1.025 203 V HN 1.469 nan 8.190 nan 0.000 0.432 204 V N 4.252 124.050 119.914 -0.194 0.000 2.531 204 V HA 0.659 4.779 4.120 0.000 0.000 0.301 204 V C -0.695 175.365 176.094 -0.056 0.000 1.034 204 V CA -0.337 61.870 62.300 -0.155 0.000 0.865 204 V CB 1.544 33.126 31.823 -0.402 0.000 0.995 204 V HN 0.802 nan 8.190 nan 0.000 0.424 205 I N 4.733 125.294 120.570 -0.015 0.000 2.619 205 I HA 0.434 4.604 4.170 0.000 0.000 0.292 205 I C 0.053 176.184 176.117 0.023 0.000 1.100 205 I CA -0.789 60.545 61.300 0.057 0.000 1.043 205 I CB 2.070 40.194 38.000 0.206 0.000 1.239 205 I HN 0.533 nan 8.210 nan 0.000 0.420 206 V N 2.255 122.206 119.914 0.061 0.000 2.924 206 V HA 0.163 4.283 4.120 0.000 0.000 0.305 206 V C 1.379 177.528 176.094 0.091 0.000 1.073 206 V CA -0.049 62.288 62.300 0.061 0.000 1.098 206 V CB 0.780 32.625 31.823 0.037 0.000 1.000 206 V HN 0.941 nan 8.190 nan 0.000 0.484 207 D N 3.189 123.654 120.400 0.109 0.000 2.178 207 D HA -0.167 4.473 4.640 0.000 0.000 0.201 207 D C 1.621 178.037 176.300 0.193 0.000 0.980 207 D CA 1.616 55.701 54.000 0.143 0.000 0.842 207 D CB 0.150 41.041 40.800 0.152 0.000 0.948 207 D HN 0.814 nan 8.370 nan 0.000 0.472 208 A N 0.399 123.320 122.820 0.169 0.000 2.239 208 A HA 0.371 4.692 4.320 0.000 0.000 0.209 208 A C 1.937 179.628 177.584 0.178 0.000 1.171 208 A CA 0.877 53.011 52.037 0.162 0.000 0.768 208 A CB -0.152 18.930 19.000 0.137 0.000 0.790 208 A HN 0.389 nan 8.150 nan 0.000 0.478 209 A N -1.671 121.257 122.820 0.181 0.000 2.606 209 A HA 0.584 4.904 4.320 0.000 0.000 0.290 209 A C -0.322 177.394 177.584 0.221 0.000 1.174 209 A CA -0.287 51.863 52.037 0.189 0.000 0.958 209 A CB -0.059 18.988 19.000 0.079 0.000 1.194 209 A HN 0.345 nan 8.150 nan 0.000 0.526 210 F N 0.387 120.364 119.950 0.045 0.000 2.507 210 F HA 0.549 5.076 4.527 0.000 0.000 0.328 210 F C 0.636 176.442 175.800 0.010 0.000 1.136 210 F CA 0.552 58.560 58.000 0.013 0.000 0.930 210 F CB 1.263 40.263 39.000 -0.001 0.000 1.166 210 F HN 0.645 nan 8.300 nan 0.000 0.436 211 G N 3.542 112.132 108.800 -0.350 0.000 2.741 211 G HA2 -0.110 3.850 3.960 0.000 0.000 0.222 211 G HA3 -0.110 3.850 3.960 0.000 0.000 0.222 211 G C 0.174 175.028 174.900 -0.077 0.000 1.364 211 G CA -0.146 44.817 45.100 -0.229 0.000 0.866 211 G HN 1.364 nan 8.290 nan 0.000 0.555 212 T N -3.608 110.915 114.554 -0.051 0.000 3.231 212 T HA 0.626 4.977 4.350 0.000 0.000 0.292 212 T C 0.519 175.218 174.700 -0.002 0.000 1.001 212 T CA 1.264 63.352 62.100 -0.021 0.000 0.920 212 T CB 0.623 69.474 68.868 -0.029 0.000 1.140 212 T HN 1.702 nan 8.240 nan 0.000 0.525 213 T N -1.103 113.457 114.554 0.009 0.000 2.671 213 T HA 0.606 4.956 4.350 0.000 0.000 0.300 213 T C 0.744 175.463 174.700 0.032 0.000 1.238 213 T CA 0.863 62.972 62.100 0.015 0.000 1.020 213 T CB 1.085 69.957 68.868 0.006 0.000 1.503 213 T HN 0.953 nan 8.240 nan 0.000 0.497 214 G N 1.167 109.983 108.800 0.027 0.000 2.574 214 G HA2 -0.344 3.616 3.960 0.000 0.000 0.301 214 G HA3 -0.344 3.616 3.960 0.000 0.000 0.301 214 G C 1.196 176.123 174.900 0.045 0.000 1.166 214 G CA 1.663 46.782 45.100 0.032 0.000 0.971 214 G HN 1.887 nan 8.290 nan 0.000 0.542 215 T N -0.082 114.512 114.554 0.066 0.000 3.100 215 T HA 0.587 4.937 4.350 0.000 0.000 0.253 215 T C 1.330 176.092 174.700 0.104 0.000 1.118 215 T CA 1.446 63.598 62.100 0.087 0.000 1.058 215 T CB -0.151 68.782 68.868 0.108 0.000 0.953 215 T HN 2.030 nan 8.240 nan 0.000 0.515 216 A N 1.558 124.438 122.820 0.099 0.000 2.540 216 A HA 0.568 4.889 4.320 0.000 0.000 0.239 216 A C -0.076 177.559 177.584 0.086 0.000 1.061 216 A CA -0.128 51.972 52.037 0.106 0.000 0.758 216 A CB -0.189 18.862 19.000 0.085 0.000 0.991 216 A HN 0.630 nan 8.150 nan 0.000 0.502 217 L N 4.523 125.809 121.223 0.105 0.000 2.386 217 L HA 0.439 4.779 4.340 0.000 0.000 0.271 217 L C -2.192 174.701 176.870 0.038 0.000 0.993 217 L CA -2.272 52.612 54.840 0.073 0.000 0.819 217 L CB 2.596 44.707 42.059 0.087 0.000 1.294 217 L HN 0.504 nan 8.230 nan 0.000 0.414 218 P HA 0.106 nan 4.420 nan 0.000 0.269 218 P C -2.275 174.873 177.300 -0.253 0.000 1.209 218 P CA -1.029 61.995 63.100 -0.126 0.000 0.776 218 P CB 0.087 31.731 31.700 -0.094 0.000 0.876 219 P HA 0.172 nan 4.420 nan 0.000 0.257 219 P C -0.329 176.612 177.300 -0.598 0.000 1.325 219 P CA 0.328 63.076 63.100 -0.587 0.000 0.850 219 P CB -0.163 31.141 31.700 -0.661 0.000 1.324 220 F N 1.339 121.300 119.950 0.018 0.000 2.983 220 F HA 0.204 4.731 4.527 0.000 0.000 0.307 220 F C 0.737 176.549 175.800 0.021 0.000 1.218 220 F CA -0.968 57.045 58.000 0.022 0.000 1.323 220 F CB -0.164 38.851 39.000 0.024 0.000 0.989 220 F HN -0.101 nan 8.300 nan 0.000 0.509 221 D N -0.973 119.477 120.400 0.083 0.000 2.559 221 D HA 0.076 4.716 4.640 0.000 0.000 0.234 221 D C 0.742 177.057 176.300 0.025 0.000 1.226 221 D CA -0.057 53.975 54.000 0.053 0.000 0.830 221 D CB -0.010 40.804 40.800 0.024 0.000 1.028 221 D HN 0.269 nan 8.370 nan 0.000 0.492 222 K N -0.237 120.184 120.400 0.035 0.000 2.447 222 K HA 0.332 4.652 4.320 0.000 0.000 0.205 222 K C 0.792 177.390 176.600 -0.003 0.000 1.059 222 K CA 0.185 56.481 56.287 0.015 0.000 1.065 222 K CB 1.315 33.831 32.500 0.026 0.000 0.885 222 K HN 0.166 nan 8.250 nan 0.000 0.545 223 G N 1.938 110.729 108.800 -0.015 0.000 2.143 223 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 223 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 223 G C 0.781 175.649 174.900 -0.052 0.000 0.981 223 G CA 0.243 45.291 45.100 -0.087 0.000 0.665 223 G HN 0.180 nan 8.290 nan 0.000 0.528 224 R N 0.036 120.554 120.500 0.030 0.000 2.240 224 R HA 0.229 4.569 4.340 0.000 0.000 0.203 224 R C 2.667 179.024 176.300 0.095 0.000 1.011 224 R CA 1.511 57.645 56.100 0.057 0.000 1.007 224 R CB -0.574 29.815 30.300 0.148 0.000 0.911 224 R HN 0.411 nan 8.270 nan 0.000 0.468 225 T N 0.176 114.786 114.554 0.094 0.000 2.708 225 T HA -0.140 4.210 4.350 0.000 0.000 0.266 225 T C 1.873 176.655 174.700 0.136 0.000 1.037 225 T CA 1.526 63.685 62.100 0.099 0.000 1.146 225 T CB -0.298 68.603 68.868 0.055 0.000 0.865 225 T HN 0.339 nan 8.240 nan 0.000 0.435 226 A N 1.310 124.173 122.820 0.072 0.000 1.902 226 A HA -0.121 4.199 4.320 0.000 0.000 0.217 226 A C 2.560 180.173 177.584 0.047 0.000 1.181 226 A CA 2.058 54.116 52.037 0.036 0.000 0.623 226 A CB -1.280 17.672 19.000 -0.080 0.000 0.818 226 A HN 0.471 nan 8.150 nan 0.000 0.443 227 T N -1.240 113.334 114.554 0.033 0.000 2.684 227 T HA -0.202 4.148 4.350 0.000 0.000 0.267 227 T C 1.836 176.629 174.700 0.154 0.000 1.036 227 T CA 1.957 64.094 62.100 0.061 0.000 1.148 227 T CB -0.478 68.161 68.868 -0.380 0.000 0.863 227 T HN 0.817 nan 8.240 nan 0.000 0.436 228 H N 1.266 120.361 119.070 0.042 0.000 2.290 228 H HA -0.082 4.474 4.556 0.000 0.000 0.298 228 H C 2.291 177.652 175.328 0.054 0.000 1.087 228 H CA 1.764 57.865 56.048 0.088 0.000 1.291 228 H CB 0.061 29.913 29.762 0.151 0.000 1.369 228 H HN 0.170 nan 8.280 nan 0.000 0.492 229 E N 0.422 120.777 120.200 0.259 0.000 2.110 229 E HA -0.125 4.225 4.350 0.000 0.000 0.193 229 E C 2.505 179.186 176.600 0.135 0.000 0.988 229 E CA 1.118 57.650 56.400 0.220 0.000 0.804 229 E CB -0.178 29.642 29.700 0.199 0.000 0.745 229 E HN 0.646 nan 8.360 nan 0.000 0.458 230 I N 0.845 121.493 120.570 0.131 0.000 2.546 230 I HA -0.117 4.053 4.170 0.000 0.000 0.255 230 I C 2.386 178.675 176.117 0.286 0.000 1.163 230 I CA 0.849 62.246 61.300 0.162 0.000 1.457 230 I CB -0.484 37.484 38.000 -0.053 0.000 1.092 230 I HN 0.082 nan 8.210 nan 0.000 0.434 231 G N 0.575 109.532 108.800 0.262 0.000 2.459 231 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 231 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 231 G C 1.517 176.402 174.900 -0.024 0.000 1.183 231 G CA 0.810 45.988 45.100 0.130 0.000 0.776 231 G HN 0.333 nan 8.290 nan 0.000 0.552 232 H N -1.151 117.855 119.070 -0.106 0.000 2.319 232 H HA -0.098 4.458 4.556 0.000 0.000 0.299 232 H C 2.172 177.260 175.328 -0.399 0.000 1.092 232 H CA 1.259 57.055 56.048 -0.419 0.000 1.302 232 H CB -0.616 28.800 29.762 -0.577 0.000 1.373 232 H HN 0.569 nan 8.280 nan 0.000 0.497 233 W N 1.491 122.684 121.300 -0.179 0.000 2.331 233 W HA -0.140 4.520 4.660 0.000 0.000 0.291 233 W C 1.459 177.928 176.519 -0.083 0.000 1.214 233 W CA 1.142 58.410 57.345 -0.128 0.000 1.228 233 W CB -0.361 29.047 29.460 -0.087 0.000 1.135 233 W HN 0.067 nan 8.180 nan 0.000 0.537 234 L N 0.795 122.019 121.223 0.002 0.000 2.653 234 L HA 0.141 4.481 4.340 0.000 0.000 0.231 234 L C 1.086 177.887 176.870 -0.115 0.000 1.153 234 L CA 0.400 55.169 54.840 -0.119 0.000 0.933 234 L CB -0.871 41.178 42.059 -0.017 0.000 1.175 234 L HN 0.160 nan 8.230 nan 0.000 0.473 235 N N 0.142 118.809 118.700 -0.056 0.000 2.994 235 N HA -0.137 4.603 4.740 0.000 0.000 0.246 235 N C -0.271 175.149 175.510 -0.151 0.000 1.061 235 N CA -0.145 52.908 53.050 0.005 0.000 0.845 235 N CB -0.601 37.836 38.487 -0.083 0.000 1.119 235 N HN 0.202 nan 8.380 nan 0.000 0.551 236 L N 1.495 122.677 121.223 -0.069 0.000 2.334 236 L HA 0.441 4.781 4.340 0.000 0.000 0.277 236 L C 0.109 177.024 176.870 0.074 0.000 1.075 236 L CA -0.512 54.260 54.840 -0.114 0.000 0.804 236 L CB 0.687 42.716 42.059 -0.050 0.000 1.174 236 L HN 0.035 nan 8.230 nan 0.000 0.438 237 Y N -0.129 120.260 120.300 0.147 0.000 2.453 237 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 237 Y C 0.419 176.282 175.900 -0.062 0.000 1.186 237 Y CA -1.044 57.102 58.100 0.076 0.000 1.200 237 Y CB 0.874 39.299 38.460 -0.058 0.000 1.247 237 Y HN 0.458 nan 8.280 nan 0.000 0.482 238 H N 2.022 121.109 119.070 0.030 0.000 3.140 238 H HA -0.116 4.440 4.556 0.000 0.000 0.316 238 H C 1.100 176.102 175.328 -0.543 0.000 0.986 238 H CA 0.172 55.888 56.048 -0.553 0.000 1.397 238 H CB 0.806 29.668 29.762 -1.499 0.000 1.377 238 H HN 0.697 nan 8.280 nan 0.000 0.585 239 I N 3.366 123.842 120.570 -0.156 0.000 2.335 239 I HA -0.273 3.897 4.170 0.000 0.000 0.251 239 I C 1.582 177.710 176.117 0.019 0.000 1.129 239 I CA 1.289 62.585 61.300 -0.006 0.000 1.402 239 I CB -0.039 38.015 38.000 0.091 0.000 1.069 239 I HN 0.777 nan 8.210 nan 0.000 0.424 240 W N 0.615 121.925 121.300 0.017 0.000 3.047 240 W HA 0.377 5.037 4.660 0.000 0.000 0.250 240 W C 1.318 177.844 176.519 0.012 0.000 1.314 240 W CA 0.424 57.768 57.345 -0.003 0.000 1.540 240 W CB -0.853 28.576 29.460 -0.051 0.000 1.127 240 W HN 0.183 nan 8.180 nan 0.000 0.679 241 G N 0.690 109.248 108.800 -0.403 0.000 2.176 241 G HA2 -0.336 3.624 3.960 0.000 0.000 0.232 241 G HA3 -0.336 3.624 3.960 0.000 0.000 0.232 241 G C 0.256 174.997 174.900 -0.265 0.000 0.986 241 G CA -0.034 44.913 45.100 -0.255 0.000 0.643 241 G HN 0.294 nan 8.290 nan 0.000 0.522 242 D N 0.413 120.585 120.400 -0.379 0.000 2.723 242 D HA -0.130 4.510 4.640 0.000 0.000 0.236 242 D C 0.533 176.874 176.300 0.068 0.000 1.138 242 D CA 1.796 55.789 54.000 -0.012 0.000 0.676 242 D CB -0.916 39.832 40.800 -0.086 0.000 1.069 242 D HN 0.792 nan 8.370 nan 0.000 0.430 243 E N -0.194 120.074 120.200 0.113 0.000 2.437 243 E HA 0.229 4.580 4.350 0.000 0.000 0.263 243 E C 0.908 177.496 176.600 -0.020 0.000 1.030 243 E CA 0.227 56.628 56.400 0.002 0.000 0.934 243 E CB 0.646 30.352 29.700 0.011 0.000 0.943 243 E HN 0.293 nan 8.360 nan 0.000 0.444 244 L N 2.483 123.587 121.223 -0.198 0.000 2.439 244 L HA 0.318 4.658 4.340 0.000 0.000 0.259 244 L C 1.903 178.615 176.870 -0.263 0.000 1.129 244 L CA -0.593 54.115 54.840 -0.218 0.000 0.803 244 L CB 0.577 42.432 42.059 -0.339 0.000 1.161 244 L HN 0.526 nan 8.230 nan 0.000 0.462 245 R N 0.846 121.311 120.500 -0.059 0.000 2.193 245 R HA -0.157 4.183 4.340 0.000 0.000 0.229 245 R C 1.774 178.102 176.300 0.047 0.000 1.110 245 R CA 1.546 57.662 56.100 0.026 0.000 0.988 245 R CB -0.173 30.188 30.300 0.101 0.000 0.871 245 R HN 0.686 nan 8.270 nan 0.000 0.458 246 F N -0.418 119.557 119.950 0.043 0.000 2.789 246 F HA 0.304 4.831 4.527 0.000 0.000 0.300 246 F C -0.028 175.792 175.800 0.034 0.000 1.132 246 F CA -0.507 57.513 58.000 0.034 0.000 1.404 246 F CB -0.060 38.957 39.000 0.027 0.000 1.114 246 F HN -0.239 nan 8.300 nan 0.000 0.584 247 E N 1.486 121.464 120.200 -0.369 0.000 2.242 247 E HA 0.038 4.388 4.350 0.000 0.000 0.275 247 E C -0.624 175.928 176.600 -0.079 0.000 1.002 247 E CA -0.896 55.360 56.400 -0.240 0.000 0.841 247 E CB 0.812 30.289 29.700 -0.371 0.000 1.109 247 E HN 0.052 nan 8.360 nan 0.000 0.394 248 D N 2.930 123.314 120.400 -0.026 0.000 2.487 248 D HA -0.035 4.605 4.640 0.000 0.000 0.243 248 D C -1.688 174.614 176.300 0.003 0.000 1.154 248 D CA -1.249 52.753 54.000 0.003 0.000 0.876 248 D CB 1.002 41.811 40.800 0.014 0.000 1.161 248 D HN 0.112 nan 8.370 nan 0.000 0.478 249 P HA -0.010 nan 4.420 nan 0.000 0.228 249 P C 0.704 178.041 177.300 0.060 0.000 1.151 249 P CA 0.514 63.641 63.100 0.044 0.000 0.770 249 P CB 0.254 31.982 31.700 0.047 0.000 0.786 250 c N -1.510 117.117 118.600 0.045 0.000 2.974 250 c HA 0.174 4.744 4.570 0.000 0.000 0.282 250 c C 2.357 176.467 174.090 0.034 0.000 1.292 250 c CA 0.481 56.839 56.329 0.048 0.000 1.710 250 c CB -1.494 41.043 42.510 0.044 0.000 2.036 250 c HN 0.310 nan 8.230 nan 0.000 0.629 251 S N 0.228 115.940 115.700 0.020 0.000 2.458 251 S HA 0.135 4.605 4.470 0.000 0.000 0.223 251 S C 0.757 175.354 174.600 -0.005 0.000 1.019 251 S CA 0.261 58.465 58.200 0.006 0.000 0.937 251 S CB 0.150 63.348 63.200 -0.003 0.000 0.788 251 S HN 0.613 nan 8.310 nan 0.000 0.511 252 R N 0.997 121.491 120.500 -0.009 0.000 2.536 252 R HA 0.636 4.976 4.340 0.000 0.000 0.279 252 R C -0.658 175.625 176.300 -0.028 0.000 1.001 252 R CA -0.267 55.813 56.100 -0.034 0.000 1.027 252 R CB 1.553 31.814 30.300 -0.064 0.000 1.096 252 R HN 0.249 nan 8.270 nan 0.000 0.502 253 S N 0.023 115.695 115.700 -0.047 0.000 2.532 253 S HA 0.097 4.567 4.470 0.000 0.000 0.301 253 S C 0.145 174.723 174.600 -0.037 0.000 1.083 253 S CA -0.839 57.345 58.200 -0.026 0.000 1.025 253 S CB 1.192 64.387 63.200 -0.008 0.000 1.056 253 S HN 0.709 nan 8.310 nan 0.000 0.494 254 D N 1.974 122.377 120.400 0.006 0.000 2.328 254 D HA 0.068 4.709 4.640 0.000 0.000 0.226 254 D C 0.019 176.422 176.300 0.171 0.000 1.066 254 D CA 0.177 54.231 54.000 0.090 0.000 0.861 254 D CB -0.139 40.691 40.800 0.052 0.000 0.912 254 D HN 0.626 nan 8.370 nan 0.000 0.521 255 E N -1.343 118.915 120.200 0.097 0.000 3.286 255 E HA -0.133 4.217 4.350 0.000 0.000 0.292 255 E C -0.712 175.912 176.600 0.039 0.000 0.928 255 E CA 0.441 56.890 56.400 0.082 0.000 0.982 255 E CB -2.002 27.786 29.700 0.147 0.000 1.500 255 E HN 0.319 nan 8.360 nan 0.000 0.441 256 V N 1.299 121.228 119.914 0.025 0.000 2.444 256 V HA 0.174 4.294 4.120 0.000 0.000 0.294 256 V C 1.048 177.139 176.094 -0.005 0.000 1.022 256 V CA -0.564 61.737 62.300 0.001 0.000 0.850 256 V CB 1.942 33.760 31.823 -0.009 0.000 0.992 256 V HN -0.139 nan 8.190 nan 0.000 0.426 257 D N 2.662 123.059 120.400 -0.005 0.000 2.144 257 D HA -0.133 4.507 4.640 0.000 0.000 0.200 257 D C 1.507 177.798 176.300 -0.014 0.000 0.978 257 D CA 1.674 55.672 54.000 -0.002 0.000 0.833 257 D CB 0.088 40.891 40.800 0.004 0.000 0.961 257 D HN 0.854 nan 8.370 nan 0.000 0.470 258 D N 0.023 120.404 120.400 -0.032 0.000 2.340 258 D HA -0.064 4.576 4.640 0.000 0.000 0.220 258 D C 0.063 176.273 176.300 -0.149 0.000 1.039 258 D CA 0.081 54.045 54.000 -0.060 0.000 0.866 258 D CB -0.726 40.049 40.800 -0.043 0.000 0.913 258 D HN 0.052 nan 8.370 nan 0.000 0.523 259 T N -0.946 113.531 114.554 -0.127 0.000 2.728 259 T HA 0.502 4.852 4.350 0.000 0.000 0.296 259 T C -2.613 172.019 174.700 -0.114 0.000 0.940 259 T CA -1.946 60.047 62.100 -0.178 0.000 1.013 259 T CB 1.293 70.094 68.868 -0.112 0.000 0.912 259 T HN -0.212 nan 8.240 nan 0.000 0.484 260 P HA 0.101 nan 4.420 nan 0.000 0.266 260 P C 0.211 177.525 177.300 0.024 0.000 1.193 260 P CA -0.324 62.768 63.100 -0.013 0.000 0.770 260 P CB 0.357 32.084 31.700 0.046 0.000 0.836 261 N N 2.388 121.118 118.700 0.050 0.000 2.412 261 N HA -0.015 4.725 4.740 0.000 0.000 0.254 261 N C -0.512 175.055 175.510 0.094 0.000 1.232 261 N CA 0.652 53.740 53.050 0.063 0.000 0.880 261 N CB 0.076 38.597 38.487 0.057 0.000 1.076 261 N HN 0.379 nan 8.380 nan 0.000 0.458 262 Q N 2.099 121.969 119.800 0.116 0.000 2.309 262 Q HA 0.579 4.919 4.340 0.000 0.000 0.273 262 Q C -0.435 175.670 176.000 0.176 0.000 1.040 262 Q CA -0.845 55.053 55.803 0.159 0.000 0.834 262 Q CB 1.422 30.276 28.738 0.192 0.000 1.345 262 Q HN 0.596 nan 8.270 nan 0.000 0.414 263 A N 3.518 126.429 122.820 0.152 0.000 1.821 263 A HA 0.043 4.363 4.320 0.000 0.000 0.215 263 A C 0.160 177.825 177.584 0.136 0.000 1.214 263 A CA 1.508 53.620 52.037 0.125 0.000 0.608 263 A CB -0.082 18.972 19.000 0.091 0.000 0.862 263 A HN 0.813 nan 8.150 nan 0.000 0.448 264 D N -1.475 118.942 120.400 0.029 0.000 2.450 264 D HA 0.475 5.115 4.640 0.000 0.000 0.238 264 D C -2.835 173.134 176.300 -0.552 0.000 1.020 264 D CA -1.609 52.249 54.000 -0.237 0.000 1.010 264 D CB 0.867 41.570 40.800 -0.162 0.000 1.342 264 D HN 0.041 nan 8.370 nan 0.000 0.530 265 P HA 0.051 nan 4.420 nan 0.000 0.269 265 P C -0.540 176.255 177.300 -0.842 0.000 1.209 265 P CA -0.192 61.984 63.100 -1.540 0.000 0.776 265 P CB 0.789 31.158 31.700 -2.218 0.000 0.876 266 N N 1.984 120.300 118.700 -0.639 0.000 2.421 266 N HA 0.368 5.108 4.740 0.000 0.000 0.285 266 N C -0.393 174.811 175.510 -0.511 0.000 1.027 266 N CA -0.145 52.618 53.050 -0.477 0.000 0.918 266 N CB 0.722 38.995 38.487 -0.357 0.000 1.152 266 N HN 0.307 nan 8.380 nan 0.000 0.485 267 F N 0.024 119.901 119.950 -0.121 0.000 2.557 267 F HA 0.581 5.108 4.527 0.000 0.000 0.336 267 F C 1.521 177.275 175.800 -0.077 0.000 1.058 267 F CA -0.002 57.970 58.000 -0.047 0.000 0.988 267 F CB 1.087 40.062 39.000 -0.043 0.000 1.275 267 F HN 0.625 nan 8.300 nan 0.000 0.488 268 G N 0.748 109.656 108.800 0.180 0.000 2.550 268 G HA2 0.004 3.964 3.960 0.000 0.000 0.277 268 G HA3 0.004 3.964 3.960 0.000 0.000 0.277 268 G C -0.598 174.295 174.900 -0.012 0.000 1.190 268 G CA -0.171 44.962 45.100 0.055 0.000 0.971 268 G HN 1.453 nan 8.290 nan 0.000 0.559 269 A N 1.202 123.990 122.820 -0.055 0.000 2.938 269 A HA 0.742 5.062 4.320 0.000 0.000 0.344 269 A C -1.732 175.757 177.584 -0.159 0.000 1.142 269 A CA -0.349 51.644 52.037 -0.073 0.000 0.841 269 A CB 0.416 19.398 19.000 -0.031 0.000 1.083 269 A HN 0.619 nan 8.150 nan 0.000 0.479 270 P HA 0.286 nan 4.420 nan 0.000 0.272 270 P C 0.252 177.323 177.300 -0.382 0.000 1.223 270 P CA -0.037 62.732 63.100 -0.552 0.000 0.784 270 P CB 0.844 31.813 31.700 -1.218 0.000 0.923 271 S N 1.070 116.683 115.700 -0.146 0.000 2.554 271 S HA 0.344 4.815 4.470 0.000 0.000 0.278 271 S C -0.717 174.046 174.600 0.272 0.000 1.242 271 S CA -0.722 57.528 58.200 0.083 0.000 1.051 271 S CB 0.351 63.591 63.200 0.066 0.000 0.986 271 S HN 0.431 nan 8.310 nan 0.000 0.502 272 Y N 4.346 124.852 120.300 0.343 0.000 2.316 272 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 272 Y C -2.177 173.826 175.900 0.171 0.000 1.083 272 Y CA -1.898 56.431 58.100 0.381 0.000 1.206 272 Y CB 0.535 39.159 38.460 0.274 0.000 1.195 272 Y HN 0.615 nan 8.280 nan 0.000 0.497 273 P HA 0.186 nan 4.420 nan 0.000 0.284 273 P C -1.607 175.749 177.300 0.094 0.000 1.258 273 P CA -0.293 62.588 63.100 -0.365 0.000 0.824 273 P CB 1.135 32.477 31.700 -0.595 0.000 1.038 274 H N 1.686 120.900 119.070 0.240 0.000 2.725 274 H HA 0.314 4.870 4.556 0.000 0.000 0.283 274 H C -1.040 174.382 175.328 0.156 0.000 1.110 274 H CA -0.492 55.652 56.048 0.161 0.000 1.289 274 H CB 0.692 30.534 29.762 0.133 0.000 1.400 274 H HN 0.034 nan 8.280 nan 0.000 0.493 275 V N 4.695 124.498 119.914 -0.185 0.000 2.583 275 V HA 0.259 4.379 4.120 0.000 0.000 0.287 275 V C 0.377 176.394 176.094 -0.129 0.000 1.051 275 V CA -0.032 62.220 62.300 -0.080 0.000 1.010 275 V CB 1.240 33.020 31.823 -0.071 0.000 0.988 275 V HN 0.885 nan 8.190 nan 0.000 0.478 276 S N 2.175 117.886 115.700 0.017 0.000 2.570 276 S HA 0.374 4.844 4.470 0.000 0.000 0.270 276 S C -0.209 174.427 174.600 0.061 0.000 1.149 276 S CA -0.164 58.058 58.200 0.036 0.000 0.837 276 S CB 1.434 64.697 63.200 0.105 0.000 1.124 276 S HN 1.153 nan 8.310 nan 0.000 0.465 277 c N 1.521 120.152 118.600 0.051 0.000 4.356 277 c HA -0.135 4.435 4.570 0.000 0.000 0.296 277 c C 1.153 175.271 174.090 0.047 0.000 1.424 277 c CA 0.710 57.070 56.329 0.052 0.000 2.000 277 c CB -3.312 39.239 42.510 0.068 0.000 1.262 277 c HN 1.832 nan 8.230 nan 0.000 0.789 278 S N -0.714 115.007 115.700 0.035 0.000 3.641 278 S HA -0.265 4.205 4.470 0.000 0.000 0.346 278 S C 0.680 175.308 174.600 0.046 0.000 1.074 278 S CA 1.221 59.440 58.200 0.031 0.000 1.026 278 S CB -0.851 62.365 63.200 0.027 0.000 0.908 278 S HN 1.118 nan 8.310 nan 0.000 0.479 279 N N 0.825 119.563 118.700 0.064 0.000 2.313 279 N HA 0.265 5.005 4.740 0.000 0.000 0.207 279 N C 0.582 176.152 175.510 0.099 0.000 1.141 279 N CA 0.446 53.553 53.050 0.096 0.000 0.830 279 N CB -0.311 38.254 38.487 0.130 0.000 1.008 279 N HN 0.502 nan 8.380 nan 0.000 0.481 280 G N 1.121 109.953 108.800 0.054 0.000 2.636 280 G HA2 0.284 4.244 3.960 0.000 0.000 0.246 280 G HA3 0.284 4.244 3.960 0.000 0.000 0.246 280 G C -0.991 173.923 174.900 0.024 0.000 1.216 280 G CA -0.842 44.274 45.100 0.026 0.000 0.854 280 G HN 0.202 nan 8.290 nan 0.000 0.572 281 P HA 0.021 nan 4.420 nan 0.000 0.240 281 P C 0.950 178.203 177.300 -0.077 0.000 1.190 281 P CA 0.168 63.241 63.100 -0.046 0.000 0.781 281 P CB 0.451 32.115 31.700 -0.060 0.000 0.931 282 N N 0.467 119.156 118.700 -0.019 0.000 2.216 282 N HA 0.015 4.755 4.740 0.000 0.000 0.183 282 N C 1.457 177.057 175.510 0.151 0.000 1.017 282 N CA 1.513 54.545 53.050 -0.031 0.000 0.861 282 N CB -0.660 37.798 38.487 -0.048 0.000 0.986 282 N HN 0.272 nan 8.380 nan 0.000 0.428 283 G N 0.885 109.826 108.800 0.236 0.000 2.693 283 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 283 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 283 G C -1.177 174.007 174.900 0.473 0.000 1.354 283 G CA -0.316 44.964 45.100 0.299 0.000 0.873 283 G HN 0.206 nan 8.290 nan 0.000 0.562 284 D N 0.244 120.910 120.400 0.443 0.000 2.443 284 D HA 0.257 4.897 4.640 0.000 0.000 0.239 284 D C 1.114 177.616 176.300 0.338 0.000 1.136 284 D CA 0.242 54.469 54.000 0.379 0.000 0.879 284 D CB 0.708 41.775 40.800 0.445 0.000 1.195 284 D HN 0.515 nan 8.370 nan 0.000 0.443 285 M N 3.836 123.408 119.600 -0.048 0.000 3.586 285 M HA 0.070 4.550 4.480 0.000 0.000 0.225 285 M C 0.257 176.459 176.300 -0.162 0.000 1.428 285 M CA -0.516 54.548 55.300 -0.393 0.000 1.613 285 M CB -0.386 31.726 32.600 -0.812 0.000 1.063 285 M HN 0.397 nan 8.290 nan 0.000 0.593 286 F N 1.643 121.632 119.950 0.066 0.000 2.604 286 F HA -0.065 4.462 4.527 0.000 0.000 0.298 286 F C 1.592 177.382 175.800 -0.017 0.000 1.131 286 F CA 0.304 58.316 58.000 0.020 0.000 1.457 286 F CB -0.682 38.328 39.000 0.016 0.000 1.095 286 F HN 0.472 nan 8.300 nan 0.000 0.574 287 M N 0.211 119.622 119.600 -0.316 0.000 2.563 287 M HA 0.118 4.598 4.480 0.000 0.000 0.231 287 M C -0.047 176.061 176.300 -0.321 0.000 1.136 287 M CA 0.550 55.706 55.300 -0.241 0.000 1.026 287 M CB -1.621 30.779 32.600 -0.334 0.000 1.597 287 M HN 0.253 nan 8.290 nan 0.000 0.495 288 N N 1.041 119.578 118.700 -0.272 0.000 2.530 288 N HA 0.021 4.762 4.740 0.000 0.000 0.273 288 N C -0.053 175.310 175.510 -0.245 0.000 1.173 288 N CA -0.079 52.777 53.050 -0.323 0.000 0.967 288 N CB 0.669 39.044 38.487 -0.187 0.000 1.109 288 N HN 0.243 nan 8.380 nan 0.000 0.453 289 Y N 1.165 121.295 120.300 -0.283 0.000 2.403 289 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 289 Y C 1.755 177.714 175.900 0.099 0.000 1.143 289 Y CA 0.598 58.578 58.100 -0.202 0.000 1.257 289 Y CB 0.196 38.309 38.460 -0.579 0.000 0.984 289 Y HN 0.471 nan 8.280 nan 0.000 0.550 290 M N -0.231 119.483 119.600 0.189 0.000 2.505 290 M HA 0.065 4.545 4.480 0.000 0.000 0.230 290 M C 0.083 176.593 176.300 0.349 0.000 1.153 290 M CA 0.040 55.468 55.300 0.213 0.000 0.997 290 M CB -0.833 31.809 32.600 0.069 0.000 1.606 290 M HN 0.107 nan 8.290 nan 0.000 0.481 291 D N -0.916 119.683 120.400 0.331 0.000 2.507 291 D HA 0.125 4.765 4.640 0.000 0.000 0.280 291 D C -0.269 176.238 176.300 0.344 0.000 1.219 291 D CA -0.152 54.049 54.000 0.336 0.000 1.085 291 D CB 1.048 41.964 40.800 0.194 0.000 1.134 291 D HN 0.074 nan 8.370 nan 0.000 0.583 292 Y N -0.037 120.236 120.300 -0.046 0.000 2.696 292 Y HA 0.179 4.729 4.550 0.000 0.000 0.260 292 Y C 0.195 176.017 175.900 -0.130 0.000 1.165 292 Y CA -0.662 57.306 58.100 -0.220 0.000 1.189 292 Y CB -0.297 37.744 38.460 -0.697 0.000 1.180 292 Y HN 0.027 nan 8.280 nan 0.000 0.538 293 V N -2.047 117.937 119.914 0.117 0.000 3.185 293 V HA 0.229 4.349 4.120 0.000 0.000 0.305 293 V C 0.504 176.705 176.094 0.178 0.000 1.090 293 V CA -1.165 61.205 62.300 0.117 0.000 1.107 293 V CB 0.596 32.495 31.823 0.126 0.000 1.061 293 V HN -0.006 nan 8.190 nan 0.000 0.480 294 D N 1.835 122.319 120.400 0.141 0.000 2.443 294 D HA 0.014 4.654 4.640 0.000 0.000 0.234 294 D C 0.872 177.242 176.300 0.116 0.000 1.172 294 D CA 0.377 54.438 54.000 0.101 0.000 0.878 294 D CB 0.518 41.295 40.800 -0.038 0.000 1.204 294 D HN 0.758 nan 8.370 nan 0.000 0.453 295 D N 0.297 120.774 120.400 0.128 0.000 2.149 295 D HA -0.157 4.483 4.640 0.000 0.000 0.194 295 D C 0.946 177.296 176.300 0.083 0.000 1.001 295 D CA 1.419 55.497 54.000 0.129 0.000 0.849 295 D CB -0.062 40.806 40.800 0.115 0.000 0.939 295 D HN 0.552 nan 8.370 nan 0.000 0.449 299 V N 0.279 119.795 119.914 -0.664 0.000 3.509 299 V HA 0.573 4.693 4.120 0.000 0.000 0.286 299 V C -0.518 175.148 176.094 -0.714 0.000 1.618 299 V CA 0.564 62.553 62.300 -0.519 0.000 1.088 299 V CB 0.539 32.236 31.823 -0.211 0.000 0.909 299 V HN 1.070 nan 8.190 nan 0.000 0.429 300 M N -0.627 118.223 119.600 -1.249 0.000 2.534 300 M HA 0.819 5.299 4.480 0.000 0.000 0.280 300 M C -1.682 174.186 176.300 -0.719 0.000 1.217 300 M CA -0.446 54.441 55.300 -0.688 0.000 0.893 300 M CB 1.471 33.873 32.600 -0.331 0.000 1.730 300 M HN -0.078 nan 8.290 nan 0.000 0.483 301 F N 0.136 120.048 119.950 -0.063 0.000 2.470 301 F HA 0.827 5.354 4.527 0.000 0.000 0.329 301 F C 0.952 176.711 175.800 -0.067 0.000 1.072 301 F CA -0.379 57.605 58.000 -0.027 0.000 0.989 301 F CB 2.153 41.166 39.000 0.020 0.000 1.193 301 F HN 0.854 nan 8.300 nan 0.000 0.481 302 T N -1.646 112.986 114.554 0.130 0.000 2.881 302 T HA 0.174 4.524 4.350 0.000 0.000 0.278 302 T C 0.700 175.428 174.700 0.048 0.000 0.982 302 T CA -0.754 61.366 62.100 0.034 0.000 0.989 302 T CB 1.294 70.138 68.868 -0.041 0.000 1.058 302 T HN 0.560 nan 8.240 nan 0.000 0.529 303 Q N 0.724 120.537 119.800 0.022 0.000 2.167 303 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 303 Q C 2.415 178.415 176.000 0.000 0.000 0.970 303 Q CA 1.732 57.544 55.803 0.014 0.000 0.855 303 Q CB -0.938 27.809 28.738 0.014 0.000 0.911 303 Q HN 0.985 nan 8.270 nan 0.000 0.438 304 G N 1.083 109.879 108.800 -0.006 0.000 2.418 304 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 304 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 304 G C 1.384 176.272 174.900 -0.019 0.000 1.158 304 G CA 0.503 45.594 45.100 -0.014 0.000 0.771 304 G HN 0.343 nan 8.290 nan 0.000 0.545 305 Q N 0.138 119.933 119.800 -0.010 0.000 2.124 305 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 305 Q C 2.980 178.941 176.000 -0.064 0.000 0.977 305 Q CA 1.104 56.894 55.803 -0.021 0.000 0.850 305 Q CB -0.237 28.531 28.738 0.051 0.000 0.901 305 Q HN 0.488 nan 8.270 nan 0.000 0.429 306 A N 0.479 123.271 122.820 -0.047 0.000 1.933 306 A HA -0.178 4.142 4.320 0.000 0.000 0.218 306 A C 2.208 179.760 177.584 -0.054 0.000 1.175 306 A CA 1.774 53.774 52.037 -0.062 0.000 0.628 306 A CB -0.812 18.172 19.000 -0.027 0.000 0.814 306 A HN 0.315 nan 8.150 nan 0.000 0.444 307 T N -0.274 114.256 114.554 -0.040 0.000 2.720 307 T HA -0.175 4.176 4.350 0.000 0.000 0.268 307 T C 2.064 176.733 174.700 -0.051 0.000 1.037 307 T CA 1.658 63.736 62.100 -0.037 0.000 1.144 307 T CB -0.237 68.615 68.868 -0.026 0.000 0.864 307 T HN 0.520 nan 8.240 nan 0.000 0.444 308 R N 0.225 120.686 120.500 -0.065 0.000 2.066 308 R HA -0.019 4.321 4.340 0.000 0.000 0.232 308 R C 2.582 178.824 176.300 -0.097 0.000 1.131 308 R CA 0.990 57.039 56.100 -0.085 0.000 0.955 308 R CB -0.747 29.487 30.300 -0.111 0.000 0.851 308 R HN 0.226 nan 8.270 nan 0.000 0.432 309 V N 2.046 121.896 119.914 -0.107 0.000 2.332 309 V HA -0.279 3.841 4.120 0.000 0.000 0.248 309 V C 1.708 177.748 176.094 -0.090 0.000 1.055 309 V CA 1.830 64.062 62.300 -0.112 0.000 1.038 309 V CB -0.547 31.196 31.823 -0.134 0.000 0.651 309 V HN 0.352 nan 8.190 nan 0.000 0.450 310 N N 0.359 119.016 118.700 -0.071 0.000 2.188 310 N HA -0.068 4.672 4.740 0.000 0.000 0.184 310 N C 1.826 177.305 175.510 -0.052 0.000 1.018 310 N CA 1.531 54.549 53.050 -0.054 0.000 0.858 310 N CB -0.472 37.992 38.487 -0.039 0.000 0.989 310 N HN 0.498 nan 8.380 nan 0.000 0.426 311 A N 0.138 122.925 122.820 -0.055 0.000 1.930 311 A HA -0.121 4.199 4.320 0.000 0.000 0.217 311 A C 2.630 180.178 177.584 -0.060 0.000 1.175 311 A CA 1.226 53.233 52.037 -0.050 0.000 0.627 311 A CB -1.123 17.849 19.000 -0.047 0.000 0.815 311 A HN 0.472 nan 8.150 nan 0.000 0.443 312 C N -0.444 118.806 119.300 -0.082 0.000 2.432 312 C HA -0.026 4.434 4.460 0.000 0.000 0.277 312 C C 2.583 177.512 174.990 -0.102 0.000 1.249 312 C CA 1.210 60.163 59.018 -0.108 0.000 1.725 312 C CB -1.498 26.151 27.740 -0.152 0.000 2.028 312 C HN 0.584 nan 8.230 nan 0.000 0.477 313 L N 0.468 121.637 121.223 -0.089 0.000 2.141 313 L HA -0.079 4.261 4.340 0.000 0.000 0.209 313 L C 2.184 179.039 176.870 -0.024 0.000 1.094 313 L CA 1.608 56.415 54.840 -0.054 0.000 0.763 313 L CB -0.680 41.349 42.059 -0.050 0.000 0.908 313 L HN 0.366 nan 8.230 nan 0.000 0.437 314 D N -0.499 119.883 120.400 -0.031 0.000 2.317 314 D HA -0.012 4.628 4.640 0.000 0.000 0.211 314 D C 1.437 177.724 176.300 -0.021 0.000 0.966 314 D CA 1.002 54.989 54.000 -0.021 0.000 0.876 314 D CB 0.380 41.166 40.800 -0.022 0.000 0.927 314 D HN 0.370 nan 8.370 nan 0.000 0.519 315 G N 1.117 109.900 108.800 -0.029 0.000 2.727 315 G HA2 0.049 4.009 3.960 0.000 0.000 0.212 315 G HA3 0.049 4.009 3.960 0.000 0.000 0.212 315 G C -1.345 173.539 174.900 -0.027 0.000 2.076 315 G CA -0.154 44.930 45.100 -0.027 0.000 0.744 315 G HN -0.001 nan 8.290 nan 0.000 0.775 316 P HA -0.003 nan 4.420 nan 0.000 0.220 316 P C 0.757 178.038 177.300 -0.030 0.000 1.148 316 P CA 0.829 63.907 63.100 -0.036 0.000 0.803 316 P CB 0.213 31.882 31.700 -0.051 0.000 0.782 317 R N -0.026 120.452 120.500 -0.037 0.000 2.696 317 R HA 0.188 4.528 4.340 0.000 0.000 0.355 317 R C 1.720 178.087 176.300 0.111 0.000 1.138 317 R CA 0.164 56.294 56.100 0.050 0.000 1.059 317 R CB -0.143 30.119 30.300 -0.065 0.000 1.380 317 R HN 0.215 nan 8.270 nan 0.000 0.578 318 S N 0.078 115.798 115.700 0.033 0.000 2.442 318 S HA -0.187 4.283 4.470 0.000 0.000 0.236 318 S C 2.067 176.669 174.600 0.003 0.000 1.007 318 S CA 1.379 59.592 58.200 0.021 0.000 0.965 318 S CB -0.114 63.083 63.200 -0.005 0.000 0.773 318 S HN 0.378 nan 8.310 nan 0.000 0.504 319 S N 1.289 116.956 115.700 -0.054 0.000 2.420 319 S HA -0.086 4.385 4.470 0.000 0.000 0.237 319 S C 1.342 175.798 174.600 -0.241 0.000 1.023 319 S CA 0.911 58.999 58.200 -0.185 0.000 0.991 319 S CB -1.116 61.897 63.200 -0.313 0.000 0.792 319 S HN 0.575 nan 8.310 nan 0.000 0.488 320 F N 1.635 121.571 119.950 -0.023 0.000 2.780 320 F HA 0.391 4.918 4.527 0.000 0.000 0.299 320 F C 1.241 177.025 175.800 -0.027 0.000 1.146 320 F CA -0.202 57.786 58.000 -0.019 0.000 1.428 320 F CB -0.233 38.767 39.000 -0.001 0.000 1.115 320 F HN 0.123 nan 8.300 nan 0.000 0.583 321 L N 0.000 121.284 121.223 0.102 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.871 54.840 0.051 0.000 0.813 321 L CB 0.000 42.075 42.059 0.026 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502