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 1q9m_1_C DATA FIRST_RESID 84 DATA SEQUENCE VKTEQEDVLA KELEDVNKWG LHVFRIAELS GNRPLTVIMH TIFQERDLLK DATA SEQUENCE TFKIPVDTLI TYLMTLEDHY HADVAYHNNI HAADVVQSTH VLLSTPALEA DATA SEQUENCE VFTDLEILAA IFASAIHDVD HPGVSNQFLI NTNSELALMY NDSSVLENHH DATA SEQUENCE LAVGFKLLQE ENCDIFQNLT KKQRQSLRKM VIDIVLATDM SKHMNLLADL DATA SEQUENCE KTMVETKKVT SSGVLLLDNY SDRIQVLQNM VHCADLSNPT KPLQLYRQWT DATA SEQUENCE DRIMEEFFRQ GDRERERGME ISPMCDKHNA SVEKSQVGFI DYIVHPLWET DATA SEQUENCE WADLVHPDAQ DILDTLEDNR EWYQSTIPQ 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.095 176.094 0.002 0.000 1.182 84 V CA 0.000 62.301 62.300 0.002 0.000 1.235 84 V CB 0.000 31.825 31.823 0.003 0.000 1.184 85 K N 0.828 121.229 120.400 0.002 0.000 2.531 85 K HA 0.923 5.240 4.320 -0.004 0.000 0.265 85 K C -0.269 176.332 176.600 0.002 0.000 1.045 85 K CA -0.056 56.232 56.287 0.002 0.000 1.040 85 K CB 1.677 34.178 32.500 0.001 0.000 1.436 85 K HN 0.927 nan 8.250 nan 0.000 0.571 86 T N -1.810 112.745 114.554 0.002 0.000 5.400 86 T HA -0.021 4.326 4.350 -0.004 0.000 0.310 86 T C 0.446 175.147 174.700 0.001 0.000 0.919 86 T CA 0.179 62.280 62.100 0.001 0.000 0.419 86 T CB -1.105 67.764 68.868 0.002 0.000 0.482 86 T HN 0.916 nan 8.240 nan 0.000 0.210 87 E N 1.452 121.653 120.200 0.001 0.000 4.351 87 E HA -0.524 3.824 4.350 -0.004 0.000 0.199 87 E C 1.365 177.966 176.600 0.001 0.000 1.340 87 E CA 2.558 58.958 56.400 0.001 0.000 2.184 87 E CB -1.681 28.020 29.700 0.000 0.000 1.925 87 E HN 0.646 nan 8.360 nan 0.000 0.263 88 Q N 0.890 120.690 119.800 0.001 0.000 2.197 88 Q HA -0.220 4.117 4.340 -0.004 0.000 0.207 88 Q C 2.348 178.349 176.000 0.001 0.000 0.984 88 Q CA 1.938 57.741 55.803 0.001 0.000 0.869 88 Q CB -0.219 28.519 28.738 -0.000 0.000 0.906 88 Q HN 0.566 nan 8.270 nan 0.000 0.426 89 E N 0.719 120.920 120.200 0.002 0.000 2.051 89 E HA -0.184 4.163 4.350 -0.004 0.000 0.189 89 E C 1.115 177.715 176.600 0.001 0.000 0.979 89 E CA 1.051 57.452 56.400 0.002 0.000 0.803 89 E CB 0.195 29.896 29.700 0.002 0.000 0.761 89 E HN 0.243 nan 8.360 nan 0.000 0.451 90 D N 0.305 120.706 120.400 0.001 0.000 2.097 90 D HA -0.140 4.498 4.640 -0.004 0.000 0.195 90 D C 2.067 178.368 176.300 0.002 0.000 0.989 90 D CA 1.208 55.209 54.000 0.001 0.000 0.827 90 D CB -0.155 40.646 40.800 0.002 0.000 0.966 90 D HN 0.101 nan 8.370 nan 0.000 0.456 91 V N 0.920 120.836 119.914 0.004 0.000 2.515 91 V HA -0.156 3.961 4.120 -0.004 0.000 0.250 91 V C 2.458 178.556 176.094 0.007 0.000 1.058 91 V CA 0.931 63.235 62.300 0.007 0.000 1.064 91 V CB -0.309 31.518 31.823 0.008 0.000 0.675 91 V HN 0.208 nan 8.190 nan 0.000 0.461 92 L N 0.132 121.357 121.223 0.003 0.000 1.993 92 L HA -0.050 4.287 4.340 -0.004 0.000 0.206 92 L C 2.660 179.528 176.870 -0.004 0.000 1.074 92 L CA 1.632 56.472 54.840 0.001 0.000 0.746 92 L CB -0.593 41.466 42.059 -0.000 0.000 0.896 92 L HN 0.311 nan 8.230 nan 0.000 0.435 93 A N -0.095 122.722 122.820 -0.005 0.000 1.986 93 A HA -0.304 4.013 4.320 -0.004 0.000 0.220 93 A C 2.172 179.750 177.584 -0.010 0.000 1.171 93 A CA 2.185 54.217 52.037 -0.009 0.000 0.640 93 A CB -0.490 18.506 19.000 -0.007 0.000 0.811 93 A HN 0.378 nan 8.150 nan 0.000 0.451 94 K N 0.143 120.539 120.400 -0.006 0.000 2.025 94 K HA -0.102 4.216 4.320 -0.004 0.000 0.207 94 K C 1.867 178.457 176.600 -0.016 0.000 1.049 94 K CA 1.732 58.014 56.287 -0.008 0.000 0.933 94 K CB -0.252 32.248 32.500 -0.001 0.000 0.714 94 K HN 0.447 nan 8.250 nan 0.000 0.438 95 E N 0.396 120.589 120.200 -0.012 0.000 2.153 95 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 95 E C 1.954 178.530 176.600 -0.040 0.000 0.988 95 E CA 0.911 57.295 56.400 -0.026 0.000 0.811 95 E CB -0.116 29.587 29.700 0.006 0.000 0.746 95 E HN 0.347 nan 8.360 nan 0.000 0.466 96 L N 0.795 122.002 121.223 -0.026 0.000 2.456 96 L HA -0.124 4.214 4.340 -0.004 0.000 0.224 96 L C 2.055 178.911 176.870 -0.023 0.000 1.148 96 L CA 0.631 55.455 54.840 -0.026 0.000 0.825 96 L CB -0.264 41.781 42.059 -0.023 0.000 0.937 96 L HN 0.071 nan 8.230 nan 0.000 0.450 97 E N -0.021 120.164 120.200 -0.024 0.000 2.265 97 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 97 E C 0.735 177.326 176.600 -0.015 0.000 0.996 97 E CA 0.738 57.128 56.400 -0.016 0.000 0.832 97 E CB 0.089 29.779 29.700 -0.018 0.000 0.756 97 E HN 0.463 nan 8.360 nan 0.000 0.491 98 D N 0.164 120.542 120.400 -0.037 0.000 2.325 98 D HA -0.038 4.600 4.640 -0.004 0.000 0.225 98 D C 1.559 177.858 176.300 -0.002 0.000 1.096 98 D CA 0.053 54.029 54.000 -0.039 0.000 0.844 98 D CB 0.552 41.286 40.800 -0.111 0.000 0.925 98 D HN 0.003 nan 8.370 nan 0.000 0.513 99 V N 1.356 121.282 119.914 0.020 0.000 2.439 99 V HA -0.261 3.856 4.120 -0.004 0.000 0.253 99 V C 1.107 177.307 176.094 0.176 0.000 1.074 99 V CA 1.733 64.072 62.300 0.065 0.000 1.076 99 V CB -0.164 31.683 31.823 0.041 0.000 0.664 99 V HN 0.152 nan 8.190 nan 0.000 0.461 100 N N 0.146 118.939 118.700 0.155 0.000 2.322 100 N HA 0.132 4.870 4.740 -0.004 0.000 0.194 100 N C 0.025 175.588 175.510 0.089 0.000 1.126 100 N CA 0.304 53.440 53.050 0.145 0.000 0.845 100 N CB 0.182 38.738 38.487 0.115 0.000 0.976 100 N HN 0.604 nan 8.380 nan 0.000 0.475 101 K N -0.314 120.140 120.400 0.089 0.000 2.259 101 K HA 0.186 4.504 4.320 -0.004 0.000 0.252 101 K C -0.678 176.008 176.600 0.144 0.000 0.936 101 K CA -0.719 55.632 56.287 0.106 0.000 0.810 101 K CB 1.972 34.507 32.500 0.058 0.000 1.143 101 K HN 0.061 nan 8.250 nan 0.000 0.427 102 W N 2.675 123.966 121.300 -0.015 0.000 2.655 102 W HA 0.105 4.762 4.660 -0.004 0.000 0.333 102 W C 0.189 176.700 176.519 -0.014 0.000 1.382 102 W CA 1.225 58.559 57.345 -0.018 0.000 1.398 102 W CB 0.275 29.714 29.460 -0.035 0.000 1.481 102 W HN 1.006 nan 8.180 nan 0.000 0.526 103 G N 4.576 113.288 108.800 -0.147 0.000 2.200 103 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.145 103 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.145 103 G C -0.587 174.292 174.900 -0.034 0.000 1.021 103 G CA -0.453 44.615 45.100 -0.053 0.000 0.720 103 G HN 0.509 nan 8.290 nan 0.000 0.494 104 L N 1.778 122.945 121.223 -0.094 0.000 2.543 104 L HA 0.318 4.655 4.340 -0.004 0.000 0.285 104 L C 0.814 177.689 176.870 0.009 0.000 1.236 104 L CA 0.341 55.121 54.840 -0.100 0.000 0.871 104 L CB -0.097 41.907 42.059 -0.091 0.000 1.121 104 L HN 0.351 nan 8.230 nan 0.000 0.501 105 H N 4.526 123.568 119.070 -0.046 0.000 2.998 105 H HA 0.059 4.613 4.556 -0.004 0.000 0.241 105 H C 1.179 176.461 175.328 -0.076 0.000 1.852 105 H CA -0.225 55.801 56.048 -0.036 0.000 1.419 105 H CB 0.524 30.278 29.762 -0.014 0.000 1.793 105 H HN 0.662 nan 8.280 nan 0.000 0.553 106 V N 1.894 121.773 119.914 -0.058 0.000 2.407 106 V HA -0.283 3.834 4.120 -0.004 0.000 0.248 106 V C 1.467 177.404 176.094 -0.262 0.000 1.055 106 V CA 1.773 63.951 62.300 -0.204 0.000 1.049 106 V CB -0.472 31.169 31.823 -0.302 0.000 0.662 106 V HN 0.535 nan 8.190 nan 0.000 0.455 107 F N 0.433 120.307 119.950 -0.126 0.000 2.186 107 F HA -0.040 4.484 4.527 -0.004 0.000 0.299 107 F C 2.520 178.254 175.800 -0.110 0.000 1.090 107 F CA 1.825 59.720 58.000 -0.175 0.000 1.307 107 F CB -0.700 38.137 39.000 -0.272 0.000 1.019 107 F HN 0.136 nan 8.300 nan 0.000 0.489 108 R N 1.109 121.668 120.500 0.099 0.000 2.075 108 R HA -0.081 4.256 4.340 -0.004 0.000 0.232 108 R C 1.999 178.317 176.300 0.029 0.000 1.126 108 R CA 1.523 57.655 56.100 0.054 0.000 0.963 108 R CB -0.965 29.381 30.300 0.076 0.000 0.858 108 R HN 0.324 nan 8.270 nan 0.000 0.435 109 I N 0.345 120.924 120.570 0.014 0.000 2.361 109 I HA -0.209 3.958 4.170 -0.004 0.000 0.251 109 I C 2.226 178.331 176.117 -0.019 0.000 1.133 109 I CA 1.163 62.458 61.300 -0.009 0.000 1.413 109 I CB -0.418 37.565 38.000 -0.029 0.000 1.073 109 I HN 0.295 nan 8.210 nan 0.000 0.424 110 A N 0.701 123.504 122.820 -0.028 0.000 1.877 110 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 110 A C 2.205 179.784 177.584 -0.008 0.000 1.186 110 A CA 1.705 53.725 52.037 -0.027 0.000 0.620 110 A CB -0.532 18.453 19.000 -0.026 0.000 0.822 110 A HN 0.436 nan 8.150 nan 0.000 0.443 111 E N -0.113 120.089 120.200 0.003 0.000 2.017 111 E HA -0.146 4.201 4.350 -0.004 0.000 0.193 111 E C 1.965 178.564 176.600 -0.003 0.000 0.997 111 E CA 1.259 57.659 56.400 0.000 0.000 0.804 111 E CB -0.367 29.333 29.700 0.000 0.000 0.757 111 E HN 0.595 nan 8.360 nan 0.000 0.448 112 L N 1.253 122.476 121.223 -0.001 0.000 2.187 112 L HA -0.143 4.195 4.340 -0.004 0.000 0.213 112 L C 2.401 179.269 176.870 -0.003 0.000 1.100 112 L CA 1.157 55.997 54.840 -0.001 0.000 0.765 112 L CB -0.417 41.644 42.059 0.002 0.000 0.904 112 L HN 0.174 nan 8.230 nan 0.000 0.437 113 S N -0.895 114.801 115.700 -0.006 0.000 2.605 113 S HA 0.199 4.666 4.470 -0.004 0.000 0.217 113 S C 1.345 175.941 174.600 -0.008 0.000 0.958 113 S CA 0.203 58.399 58.200 -0.007 0.000 0.919 113 S CB 0.299 63.492 63.200 -0.012 0.000 0.780 113 S HN 0.499 nan 8.310 nan 0.000 0.507 114 G N 2.064 110.860 108.800 -0.007 0.000 2.272 114 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.280 114 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.280 114 G C 0.170 175.064 174.900 -0.009 0.000 1.067 114 G CA 0.052 45.148 45.100 -0.007 0.000 0.902 114 G HN 1.054 nan 8.290 nan 0.000 0.500 115 N N -1.257 117.436 118.700 -0.011 0.000 2.756 115 N HA -0.190 4.548 4.740 -0.004 0.000 0.248 115 N C 0.626 176.124 175.510 -0.021 0.000 1.062 115 N CA 1.620 54.663 53.050 -0.013 0.000 0.696 115 N CB -0.612 37.872 38.487 -0.006 0.000 0.946 115 N HN 0.778 nan 8.380 nan 0.000 0.548 116 R N -0.190 120.294 120.500 -0.027 0.000 2.772 116 R HA 0.194 4.531 4.340 -0.004 0.000 0.358 116 R C -1.810 174.463 176.300 -0.045 0.000 1.143 116 R CA -0.804 55.275 56.100 -0.034 0.000 1.153 116 R CB 0.887 31.172 30.300 -0.024 0.000 1.329 116 R HN 0.322 nan 8.270 nan 0.000 0.615 117 P HA -0.163 nan 4.420 nan 0.000 0.218 117 P C 1.337 178.584 177.300 -0.089 0.000 1.149 117 P CA 0.711 63.765 63.100 -0.077 0.000 0.817 117 P CB 0.408 32.047 31.700 -0.102 0.000 0.785 118 L N 0.082 121.237 121.223 -0.114 0.000 2.027 118 L HA -0.053 4.284 4.340 -0.004 0.000 0.206 118 L C 2.310 179.132 176.870 -0.079 0.000 1.074 118 L CA 2.235 56.998 54.840 -0.127 0.000 0.745 118 L CB -1.706 40.241 42.059 -0.187 0.000 0.898 118 L HN -0.096 nan 8.230 nan 0.000 0.433 119 T N -1.046 113.468 114.554 -0.067 0.000 2.674 119 T HA -0.164 4.183 4.350 -0.004 0.000 0.265 119 T C 1.962 176.662 174.700 -0.000 0.000 1.039 119 T CA 1.784 63.854 62.100 -0.050 0.000 1.150 119 T CB -0.427 68.411 68.868 -0.050 0.000 0.864 119 T HN 0.176 nan 8.240 nan 0.000 0.427 120 V N 1.240 121.156 119.914 0.004 0.000 2.287 120 V HA -0.142 3.975 4.120 -0.004 0.000 0.248 120 V C 2.394 178.504 176.094 0.027 0.000 1.053 120 V CA 1.586 63.904 62.300 0.030 0.000 1.027 120 V CB -0.555 31.270 31.823 0.004 0.000 0.646 120 V HN 0.462 nan 8.190 nan 0.000 0.447 121 I N -1.252 119.314 120.570 -0.006 0.000 2.286 121 I HA -0.227 3.940 4.170 -0.004 0.000 0.245 121 I C 2.556 178.685 176.117 0.020 0.000 1.104 121 I CA 1.221 62.513 61.300 -0.014 0.000 1.397 121 I CB -0.307 37.667 38.000 -0.045 0.000 1.072 121 I HN 0.255 nan 8.210 nan 0.000 0.417 122 M N -0.164 119.455 119.600 0.032 0.000 2.080 122 M HA -0.257 4.220 4.480 -0.004 0.000 0.260 122 M C 2.520 178.923 176.300 0.171 0.000 1.068 122 M CA 1.910 57.264 55.300 0.090 0.000 1.109 122 M CB -1.378 31.213 32.600 -0.016 0.000 1.342 122 M HN 0.288 nan 8.290 nan 0.000 0.405 123 H N 0.319 119.371 119.070 -0.030 0.000 2.321 123 H HA -0.085 4.468 4.556 -0.004 0.000 0.300 123 H C 1.798 177.173 175.328 0.077 0.000 1.087 123 H CA 2.376 58.423 56.048 -0.002 0.000 1.319 123 H CB -0.467 29.276 29.762 -0.032 0.000 1.379 123 H HN 0.264 nan 8.280 nan 0.000 0.501 124 T N 1.105 115.664 114.554 0.009 0.000 2.635 124 T HA -0.149 4.199 4.350 -0.004 0.000 0.267 124 T C 2.371 177.048 174.700 -0.038 0.000 1.040 124 T CA 1.806 63.859 62.100 -0.079 0.000 1.156 124 T CB -0.386 68.447 68.868 -0.057 0.000 0.863 124 T HN 0.291 nan 8.240 nan 0.000 0.430 125 I N -0.070 120.489 120.570 -0.019 0.000 2.226 125 I HA -0.151 4.016 4.170 -0.004 0.000 0.245 125 I C 2.068 178.198 176.117 0.022 0.000 1.100 125 I CA 1.312 62.531 61.300 -0.135 0.000 1.374 125 I CB -0.391 37.489 38.000 -0.200 0.000 1.057 125 I HN 0.147 nan 8.210 nan 0.000 0.413 126 F N 1.267 121.210 119.950 -0.011 0.000 2.171 126 F HA -0.234 4.290 4.527 -0.005 0.000 0.300 126 F C 2.655 178.484 175.800 0.049 0.000 1.090 126 F CA 1.485 59.526 58.000 0.068 0.000 1.293 126 F CB -0.565 38.526 39.000 0.153 0.000 1.013 126 F HN 0.125 nan 8.300 nan 0.000 0.486 127 Q N -0.550 119.337 119.800 0.146 0.000 1.994 127 Q HA -0.222 4.115 4.340 -0.004 0.000 0.198 127 Q C 2.131 178.144 176.000 0.021 0.000 0.976 127 Q CA 1.495 57.327 55.803 0.047 0.000 0.828 127 Q CB -0.411 28.291 28.738 -0.060 0.000 0.894 127 Q HN 0.210 nan 8.270 nan 0.000 0.432 128 E N 1.365 121.564 120.200 -0.002 0.000 2.136 128 E HA -0.221 4.126 4.350 -0.004 0.000 0.202 128 E C 1.394 178.015 176.600 0.034 0.000 1.019 128 E CA 1.592 57.998 56.400 0.011 0.000 0.819 128 E CB 0.026 29.722 29.700 -0.008 0.000 0.739 128 E HN 0.153 nan 8.360 nan 0.000 0.458 129 R N -0.360 120.148 120.500 0.014 0.000 2.317 129 R HA 0.054 4.392 4.340 -0.004 0.000 0.208 129 R C 0.150 176.451 176.300 0.002 0.000 0.914 129 R CA 0.651 56.763 56.100 0.021 0.000 1.060 129 R CB 0.130 30.429 30.300 -0.002 0.000 1.015 129 R HN 0.145 nan 8.270 nan 0.000 0.498 130 D N -0.025 120.382 120.400 0.012 0.000 2.945 130 D HA -0.191 4.446 4.640 -0.004 0.000 0.225 130 D C 0.560 176.870 176.300 0.016 0.000 1.158 130 D CA 0.426 54.437 54.000 0.018 0.000 0.805 130 D CB -1.007 39.793 40.800 0.002 0.000 1.098 130 D HN 0.239 nan 8.370 nan 0.000 0.426 131 L N -0.657 120.572 121.223 0.011 0.000 2.083 131 L HA -0.169 4.168 4.340 -0.004 0.000 0.209 131 L C 2.377 179.376 176.870 0.215 0.000 1.083 131 L CA 0.892 55.759 54.840 0.046 0.000 0.752 131 L CB -0.325 41.541 42.059 -0.322 0.000 0.899 131 L HN 0.227 nan 8.230 nan 0.000 0.433 132 L N -0.060 121.316 121.223 0.255 0.000 2.012 132 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 132 L C 2.625 179.588 176.870 0.156 0.000 1.073 132 L CA 1.743 56.738 54.840 0.257 0.000 0.748 132 L CB -0.661 41.538 42.059 0.233 0.000 0.891 132 L HN 0.180 nan 8.230 nan 0.000 0.431 133 K N -0.746 119.707 120.400 0.088 0.000 2.001 133 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 133 K C 2.065 178.645 176.600 -0.034 0.000 1.048 133 K CA 1.872 58.177 56.287 0.030 0.000 0.932 133 K CB -0.177 32.329 32.500 0.010 0.000 0.715 133 K HN 0.256 nan 8.250 nan 0.000 0.437 134 T N 0.505 114.988 114.554 -0.119 0.000 2.665 134 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 134 T C 1.088 175.508 174.700 -0.467 0.000 1.035 134 T CA 1.612 63.492 62.100 -0.367 0.000 1.151 134 T CB -0.234 68.266 68.868 -0.612 0.000 0.862 134 T HN 0.184 nan 8.240 nan 0.000 0.438 135 F N 0.915 120.898 119.950 0.055 0.000 2.639 135 F HA 0.407 4.932 4.527 -0.003 0.000 0.300 135 F C 0.729 176.573 175.800 0.073 0.000 1.109 135 F CA -0.774 57.268 58.000 0.070 0.000 1.335 135 F CB -0.425 38.638 39.000 0.104 0.000 1.014 135 F HN -0.069 nan 8.300 nan 0.000 0.537 136 K N 1.220 121.714 120.400 0.155 0.000 3.278 136 K HA -0.210 4.108 4.320 -0.004 0.000 0.270 136 K C -0.450 176.229 176.600 0.132 0.000 0.955 136 K CA 0.331 56.688 56.287 0.116 0.000 0.723 136 K CB -1.668 30.884 32.500 0.087 0.000 1.382 136 K HN 0.367 nan 8.250 nan 0.000 0.461 137 I N 2.443 123.109 120.570 0.161 0.000 2.291 137 I HA 0.148 4.315 4.170 -0.004 0.000 0.292 137 I C -1.521 174.645 176.117 0.081 0.000 1.064 137 I CA -2.280 59.093 61.300 0.123 0.000 1.269 137 I CB 0.501 38.605 38.000 0.173 0.000 1.418 137 I HN -0.027 nan 8.210 nan 0.000 0.485 138 P HA -0.005 nan 4.420 nan 0.000 0.264 138 P C 1.149 178.454 177.300 0.009 0.000 1.193 138 P CA -0.024 63.093 63.100 0.028 0.000 0.763 138 P CB 1.197 32.906 31.700 0.015 0.000 0.810 139 V N 4.023 123.949 119.914 0.020 0.000 2.250 139 V HA -0.324 3.794 4.120 -0.004 0.000 0.250 139 V C 2.404 178.454 176.094 -0.073 0.000 1.060 139 V CA 2.578 64.871 62.300 -0.012 0.000 1.030 139 V CB -1.391 30.450 31.823 0.030 0.000 0.643 139 V HN 0.610 nan 8.190 nan 0.000 0.445 140 D N 0.178 120.553 120.400 -0.041 0.000 2.116 140 D HA -0.238 4.400 4.640 -0.004 0.000 0.193 140 D C 1.921 178.188 176.300 -0.054 0.000 0.998 140 D CA 2.188 56.160 54.000 -0.047 0.000 0.836 140 D CB -0.746 40.041 40.800 -0.021 0.000 0.951 140 D HN 0.493 nan 8.370 nan 0.000 0.449 141 T N 1.244 115.772 114.554 -0.043 0.000 2.720 141 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 141 T C 1.971 176.634 174.700 -0.060 0.000 1.037 141 T CA 0.969 63.044 62.100 -0.042 0.000 1.144 141 T CB -0.376 68.463 68.868 -0.048 0.000 0.864 141 T HN 0.055 nan 8.240 nan 0.000 0.444 142 L N 1.170 122.328 121.223 -0.108 0.000 1.994 142 L HA 0.039 4.377 4.340 -0.004 0.000 0.208 142 L C 2.223 178.994 176.870 -0.165 0.000 1.071 142 L CA 1.532 56.271 54.840 -0.168 0.000 0.745 142 L CB -0.734 41.181 42.059 -0.241 0.000 0.892 142 L HN 0.262 nan 8.230 nan 0.000 0.431 143 I N -0.990 119.449 120.570 -0.219 0.000 2.208 143 I HA -0.350 3.818 4.170 -0.004 0.000 0.245 143 I C 2.230 178.284 176.117 -0.105 0.000 1.097 143 I CA 1.837 63.015 61.300 -0.203 0.000 1.363 143 I CB -0.854 37.029 38.000 -0.195 0.000 1.051 143 I HN 0.319 nan 8.210 nan 0.000 0.413 144 T N -0.159 114.357 114.554 -0.063 0.000 2.746 144 T HA -0.250 4.098 4.350 -0.004 0.000 0.267 144 T C 1.790 176.479 174.700 -0.018 0.000 1.039 144 T CA 1.553 63.635 62.100 -0.030 0.000 1.142 144 T CB -0.458 68.405 68.868 -0.008 0.000 0.866 144 T HN 0.373 nan 8.240 nan 0.000 0.444 145 Y N 1.601 121.841 120.300 -0.101 0.000 2.200 145 Y HA -0.014 4.533 4.550 -0.006 0.000 0.290 145 Y C 1.970 177.821 175.900 -0.082 0.000 1.137 145 Y CA 0.965 59.011 58.100 -0.091 0.000 1.163 145 Y CB -0.467 37.920 38.460 -0.121 0.000 0.988 145 Y HN 0.120 nan 8.280 nan 0.000 0.518 146 L N -0.575 120.580 121.223 -0.114 0.000 2.017 146 L HA -0.287 4.050 4.340 -0.004 0.000 0.208 146 L C 2.498 179.263 176.870 -0.175 0.000 1.073 146 L CA 1.883 56.624 54.840 -0.165 0.000 0.745 146 L CB -0.557 41.428 42.059 -0.124 0.000 0.894 146 L HN 0.311 nan 8.230 nan 0.000 0.432 147 M N -1.210 118.315 119.600 -0.125 0.000 2.159 147 M HA -0.163 4.315 4.480 -0.004 0.000 0.263 147 M C 2.248 178.505 176.300 -0.072 0.000 1.063 147 M CA 1.704 56.956 55.300 -0.080 0.000 1.110 147 M CB -0.703 31.864 32.600 -0.055 0.000 1.374 147 M HN 0.216 nan 8.290 nan 0.000 0.411 148 T N 1.340 115.819 114.554 -0.126 0.000 2.708 148 T HA -0.129 4.218 4.350 -0.004 0.000 0.266 148 T C 1.732 176.369 174.700 -0.106 0.000 1.037 148 T CA 1.253 63.296 62.100 -0.095 0.000 1.146 148 T CB -0.292 68.471 68.868 -0.174 0.000 0.865 148 T HN 0.247 nan 8.240 nan 0.000 0.435 149 L N 1.336 122.341 121.223 -0.364 0.000 2.017 149 L HA -0.022 4.315 4.340 -0.004 0.000 0.208 149 L C 2.434 179.335 176.870 0.052 0.000 1.073 149 L CA 1.987 56.652 54.840 -0.291 0.000 0.745 149 L CB -0.618 41.160 42.059 -0.468 0.000 0.894 149 L HN 0.270 nan 8.230 nan 0.000 0.432 150 E N -0.824 119.393 120.200 0.028 0.000 2.110 150 E HA -0.255 4.092 4.350 -0.004 0.000 0.193 150 E C 1.633 178.327 176.600 0.156 0.000 0.988 150 E CA 1.445 57.909 56.400 0.107 0.000 0.804 150 E CB -0.057 29.637 29.700 -0.010 0.000 0.745 150 E HN 0.529 nan 8.360 nan 0.000 0.458 151 D N -0.508 119.957 120.400 0.108 0.000 2.218 151 D HA -0.129 4.508 4.640 -0.004 0.000 0.204 151 D C 0.971 177.275 176.300 0.007 0.000 0.976 151 D CA 0.982 55.017 54.000 0.058 0.000 0.853 151 D CB -0.149 40.672 40.800 0.034 0.000 0.939 151 D HN 0.368 nan 8.370 nan 0.000 0.481 152 H N -1.799 117.288 119.070 0.028 0.000 2.533 152 H HA 0.155 4.708 4.556 -0.005 0.000 0.271 152 H C -0.379 174.970 175.328 0.035 0.000 1.000 152 H CA -0.030 56.025 56.048 0.011 0.000 1.149 152 H CB -0.201 29.518 29.762 -0.071 0.000 1.375 152 H HN 0.121 nan 8.280 nan 0.000 0.582 153 Y N 0.595 120.988 120.300 0.156 0.000 2.310 153 Y HA 0.162 4.711 4.550 -0.002 0.000 0.326 153 Y C 0.528 176.577 175.900 0.249 0.000 1.151 153 Y CA -0.524 57.668 58.100 0.153 0.000 1.195 153 Y CB 0.634 39.122 38.460 0.048 0.000 1.210 153 Y HN 0.242 nan 8.280 nan 0.000 0.483 154 H N 2.338 121.505 119.070 0.161 0.000 2.742 154 H HA 0.237 4.790 4.556 -0.005 0.000 0.302 154 H C 0.507 175.897 175.328 0.103 0.000 1.069 154 H CA -0.092 56.018 56.048 0.104 0.000 1.446 154 H CB 1.426 31.246 29.762 0.096 0.000 1.462 154 H HN 0.974 nan 8.280 nan 0.000 0.499 155 A N 3.426 126.348 122.820 0.170 0.000 1.972 155 A HA -0.201 4.116 4.320 -0.004 0.000 0.219 155 A C 1.880 179.527 177.584 0.104 0.000 1.169 155 A CA 1.637 53.738 52.037 0.107 0.000 0.635 155 A CB -0.175 18.857 19.000 0.053 0.000 0.810 155 A HN 0.876 nan 8.150 nan 0.000 0.446 156 D N -0.562 119.910 120.400 0.119 0.000 2.349 156 D HA 0.037 4.674 4.640 -0.004 0.000 0.224 156 D C 0.064 176.439 176.300 0.126 0.000 1.029 156 D CA 0.189 54.252 54.000 0.104 0.000 0.879 156 D CB -0.317 40.536 40.800 0.088 0.000 0.906 156 D HN 0.156 nan 8.370 nan 0.000 0.528 157 V N 1.572 121.583 119.914 0.162 0.000 2.385 157 V HA 0.353 4.470 4.120 -0.004 0.000 0.269 157 V C 1.617 177.788 176.094 0.128 0.000 1.043 157 V CA -0.186 62.205 62.300 0.151 0.000 0.906 157 V CB 0.854 32.777 31.823 0.166 0.000 0.995 157 V HN 0.196 nan 8.190 nan 0.000 0.467 158 A N 4.451 127.342 122.820 0.118 0.000 1.883 158 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 158 A C 1.847 179.514 177.584 0.138 0.000 1.186 158 A CA 2.190 54.292 52.037 0.109 0.000 0.624 158 A CB -0.459 18.596 19.000 0.092 0.000 0.822 158 A HN 0.907 nan 8.150 nan 0.000 0.444 159 Y N -0.851 119.449 120.300 -0.001 0.000 2.333 159 Y HA 0.158 4.705 4.550 -0.005 0.000 0.287 159 Y C 0.918 176.691 175.900 -0.211 0.000 1.149 159 Y CA 0.822 58.864 58.100 -0.096 0.000 1.193 159 Y CB 0.036 38.321 38.460 -0.291 0.000 1.175 159 Y HN 0.389 nan 8.280 nan 0.000 0.518 160 H N 2.000 121.057 119.070 -0.021 0.000 3.220 160 H HA 0.156 4.710 4.556 -0.004 0.000 0.225 160 H C -0.674 174.674 175.328 0.032 0.000 1.869 160 H CA -0.017 55.932 56.048 -0.163 0.000 1.428 160 H CB -1.112 28.320 29.762 -0.549 0.000 1.792 160 H HN 0.403 nan 8.280 nan 0.000 0.595 161 N N -0.683 118.082 118.700 0.108 0.000 3.100 161 N HA 0.039 4.776 4.740 -0.004 0.000 0.344 161 N C 1.092 176.568 175.510 -0.057 0.000 1.413 161 N CA -0.922 52.235 53.050 0.178 0.000 0.752 161 N CB 0.276 38.831 38.487 0.115 0.000 1.519 161 N HN 0.131 nan 8.380 nan 0.000 0.620 162 N N 0.104 118.722 118.700 -0.136 0.000 2.289 162 N HA -0.116 4.621 4.740 -0.004 0.000 0.184 162 N C 1.209 176.528 175.510 -0.317 0.000 1.016 162 N CA 1.121 53.916 53.050 -0.425 0.000 0.872 162 N CB -0.467 37.910 38.487 -0.183 0.000 0.973 162 N HN 0.652 nan 8.380 nan 0.000 0.433 163 I N 0.488 120.968 120.570 -0.149 0.000 2.286 163 I HA -0.214 3.954 4.170 -0.004 0.000 0.245 163 I C 2.626 178.709 176.117 -0.056 0.000 1.104 163 I CA 1.346 62.584 61.300 -0.103 0.000 1.397 163 I CB -0.549 37.421 38.000 -0.050 0.000 1.072 163 I HN 0.177 nan 8.210 nan 0.000 0.417 164 H N 1.573 120.531 119.070 -0.187 0.000 2.387 164 H HA -0.104 4.449 4.556 -0.005 0.000 0.299 164 H C 2.137 177.274 175.328 -0.318 0.000 1.090 164 H CA 1.674 57.474 56.048 -0.414 0.000 1.332 164 H CB 0.005 29.379 29.762 -0.647 0.000 1.386 164 H HN 0.271 nan 8.280 nan 0.000 0.516 165 A N 1.110 123.657 122.820 -0.455 0.000 1.858 165 A HA -0.072 4.246 4.320 -0.004 0.000 0.216 165 A C 2.685 180.053 177.584 -0.360 0.000 1.190 165 A CA 1.903 53.646 52.037 -0.491 0.000 0.617 165 A CB -1.511 16.932 19.000 -0.928 0.000 0.827 165 A HN 0.642 nan 8.150 nan 0.000 0.443 166 A N -0.035 122.592 122.820 -0.321 0.000 1.908 166 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 166 A C 1.844 179.303 177.584 -0.208 0.000 1.181 166 A CA 2.384 54.289 52.037 -0.220 0.000 0.627 166 A CB -0.818 18.070 19.000 -0.187 0.000 0.818 166 A HN 0.596 nan 8.150 nan 0.000 0.445 167 D N -0.597 119.655 120.400 -0.247 0.000 2.097 167 D HA -0.124 4.513 4.640 -0.004 0.000 0.195 167 D C 1.742 177.851 176.300 -0.318 0.000 0.989 167 D CA 1.648 55.493 54.000 -0.258 0.000 0.827 167 D CB -0.147 40.503 40.800 -0.251 0.000 0.966 167 D HN 0.136 nan 8.370 nan 0.000 0.456 168 V N -0.170 119.498 119.914 -0.410 0.000 2.490 168 V HA -0.186 3.932 4.120 -0.004 0.000 0.250 168 V C 2.570 178.534 176.094 -0.216 0.000 1.061 168 V CA 1.125 63.205 62.300 -0.367 0.000 1.064 168 V CB -0.253 31.267 31.823 -0.505 0.000 0.670 168 V HN 0.170 nan 8.190 nan 0.000 0.461 169 V N -0.348 119.466 119.914 -0.167 0.000 2.270 169 V HA -0.269 3.849 4.120 -0.004 0.000 0.245 169 V C 2.524 178.613 176.094 -0.009 0.000 1.043 169 V CA 2.236 64.499 62.300 -0.063 0.000 1.014 169 V CB -0.586 31.212 31.823 -0.043 0.000 0.645 169 V HN 0.534 nan 8.190 nan 0.000 0.447 170 Q N -0.158 119.616 119.800 -0.044 0.000 2.119 170 Q HA -0.156 4.181 4.340 -0.004 0.000 0.201 170 Q C 2.349 178.364 176.000 0.026 0.000 0.972 170 Q CA 1.996 57.808 55.803 0.016 0.000 0.847 170 Q CB -0.139 28.570 28.738 -0.048 0.000 0.903 170 Q HN 0.638 nan 8.270 nan 0.000 0.433 171 S N -0.175 115.462 115.700 -0.105 0.000 2.402 171 S HA -0.070 4.398 4.470 -0.004 0.000 0.229 171 S C 1.870 176.555 174.600 0.142 0.000 1.021 171 S CA 1.447 59.569 58.200 -0.129 0.000 0.974 171 S CB -0.144 62.861 63.200 -0.325 0.000 0.800 171 S HN 0.433 nan 8.310 nan 0.000 0.484 172 T N 0.415 115.008 114.554 0.064 0.000 2.942 172 T HA -0.063 4.285 4.350 -0.004 0.000 0.265 172 T C 1.689 176.471 174.700 0.137 0.000 1.062 172 T CA 1.296 63.437 62.100 0.069 0.000 1.139 172 T CB -0.311 68.558 68.868 0.002 0.000 0.883 172 T HN 0.584 nan 8.240 nan 0.000 0.468 173 H N 1.097 120.207 119.070 0.066 0.000 2.421 173 H HA 0.026 4.579 4.556 -0.004 0.000 0.298 173 H C 1.869 177.272 175.328 0.124 0.000 1.087 173 H CA 1.201 57.297 56.048 0.080 0.000 1.330 173 H CB -0.501 29.299 29.762 0.063 0.000 1.388 173 H HN 0.138 nan 8.280 nan 0.000 0.526 174 V N 0.580 120.502 119.914 0.014 0.000 2.323 174 V HA -0.176 3.941 4.120 -0.004 0.000 0.244 174 V C 2.673 178.836 176.094 0.115 0.000 1.041 174 V CA 1.563 63.886 62.300 0.040 0.000 1.025 174 V CB -0.566 31.470 31.823 0.355 0.000 0.656 174 V HN 0.397 nan 8.190 nan 0.000 0.451 175 L N -0.593 120.758 121.223 0.213 0.000 2.191 175 L HA -0.173 4.164 4.340 -0.004 0.000 0.212 175 L C 2.351 179.348 176.870 0.212 0.000 1.103 175 L CA 1.292 56.256 54.840 0.205 0.000 0.769 175 L CB -0.525 41.605 42.059 0.117 0.000 0.908 175 L HN 0.322 nan 8.230 nan 0.000 0.438 176 L N -1.069 120.240 121.223 0.143 0.000 2.141 176 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 176 L C 2.306 179.257 176.870 0.136 0.000 1.094 176 L CA 0.828 55.767 54.840 0.166 0.000 0.763 176 L CB -0.203 41.936 42.059 0.133 0.000 0.908 176 L HN 0.142 nan 8.230 nan 0.000 0.437 177 S N -1.540 114.189 115.700 0.048 0.000 2.603 177 S HA -0.036 4.431 4.470 -0.004 0.000 0.220 177 S C 0.941 175.567 174.600 0.045 0.000 0.967 177 S CA 0.069 58.283 58.200 0.023 0.000 0.920 177 S CB -0.237 62.926 63.200 -0.061 0.000 0.773 177 S HN 0.340 nan 8.310 nan 0.000 0.529 178 T N 3.227 117.832 114.554 0.084 0.000 2.934 178 T HA 0.068 4.415 4.350 -0.004 0.000 0.306 178 T C -1.667 173.056 174.700 0.038 0.000 1.042 178 T CA -1.350 60.792 62.100 0.070 0.000 1.145 178 T CB 0.672 69.616 68.868 0.127 0.000 0.982 178 T HN 0.019 nan 8.240 nan 0.000 0.544 179 P HA -0.126 nan 4.420 nan 0.000 0.216 179 P C 1.267 178.554 177.300 -0.023 0.000 1.154 179 P CA 1.445 64.542 63.100 -0.006 0.000 0.865 179 P CB -0.027 31.665 31.700 -0.012 0.000 0.789 180 A N -1.351 121.445 122.820 -0.039 0.000 2.131 180 A HA -0.126 4.191 4.320 -0.004 0.000 0.220 180 A C 1.881 179.415 177.584 -0.083 0.000 1.158 180 A CA 1.356 53.349 52.037 -0.073 0.000 0.665 180 A CB -1.327 17.602 19.000 -0.118 0.000 0.795 180 A HN 0.205 nan 8.150 nan 0.000 0.460 181 L N -0.826 120.370 121.223 -0.045 0.000 2.766 181 L HA 0.156 4.494 4.340 -0.004 0.000 0.242 181 L C 0.431 177.272 176.870 -0.050 0.000 1.136 181 L CA -0.423 54.383 54.840 -0.058 0.000 0.933 181 L CB 0.075 42.171 42.059 0.061 0.000 1.241 181 L HN 0.236 nan 8.230 nan 0.000 0.522 182 E N 2.128 122.313 120.200 -0.026 0.000 2.966 182 E HA -0.076 4.272 4.350 -0.004 0.000 0.254 182 E C 1.138 177.718 176.600 -0.034 0.000 0.923 182 E CA 0.829 57.221 56.400 -0.013 0.000 0.960 182 E CB 0.352 30.043 29.700 -0.015 0.000 0.901 182 E HN 0.328 nan 8.360 nan 0.000 0.525 183 A N 2.926 125.741 122.820 -0.008 0.000 2.799 183 A HA -0.249 4.069 4.320 -0.004 0.000 0.274 183 A C 1.344 178.888 177.584 -0.066 0.000 1.393 183 A CA 1.178 53.207 52.037 -0.014 0.000 0.909 183 A CB -2.059 16.932 19.000 -0.016 0.000 1.012 183 A HN 0.516 nan 8.150 nan 0.000 0.653 184 V N -2.037 117.784 119.914 -0.154 0.000 2.649 184 V HA 0.088 4.205 4.120 -0.004 0.000 0.248 184 V C 1.035 176.884 176.094 -0.408 0.000 1.054 184 V CA 1.608 63.700 62.300 -0.347 0.000 1.073 184 V CB -0.410 31.060 31.823 -0.588 0.000 0.699 184 V HN 0.529 nan 8.190 nan 0.000 0.463 185 F N 0.848 120.824 119.950 0.044 0.000 2.422 185 F HA 0.484 5.009 4.527 -0.004 0.000 0.333 185 F C 1.055 176.893 175.800 0.062 0.000 1.095 185 F CA -1.210 56.825 58.000 0.058 0.000 1.038 185 F CB 0.907 39.950 39.000 0.071 0.000 1.156 185 F HN -0.043 nan 8.300 nan 0.000 0.483 186 T N -1.920 112.808 114.554 0.290 0.000 2.701 186 T HA 0.065 4.412 4.350 -0.004 0.000 0.303 186 T C 0.776 175.603 174.700 0.210 0.000 1.030 186 T CA -0.591 61.626 62.100 0.195 0.000 1.010 186 T CB 0.661 69.633 68.868 0.173 0.000 1.007 186 T HN 0.509 nan 8.240 nan 0.000 0.532 187 D N -0.238 120.279 120.400 0.195 0.000 2.183 187 D HA -0.030 4.608 4.640 -0.004 0.000 0.203 187 D C 1.916 178.470 176.300 0.423 0.000 0.969 187 D CA 0.492 54.647 54.000 0.259 0.000 0.842 187 D CB -0.231 40.648 40.800 0.132 0.000 0.957 187 D HN 0.359 nan 8.370 nan 0.000 0.484 188 L N 1.411 122.874 121.223 0.400 0.000 2.027 188 L HA -0.120 4.218 4.340 -0.004 0.000 0.206 188 L C 1.943 178.846 176.870 0.054 0.000 1.074 188 L CA 1.700 56.649 54.840 0.181 0.000 0.745 188 L CB -0.341 41.797 42.059 0.131 0.000 0.898 188 L HN -0.096 nan 8.230 nan 0.000 0.433 189 E N -0.543 119.720 120.200 0.105 0.000 2.153 189 E HA -0.214 4.134 4.350 -0.004 0.000 0.194 189 E C 2.272 178.858 176.600 -0.023 0.000 0.988 189 E CA 1.412 57.837 56.400 0.042 0.000 0.811 189 E CB -0.180 29.582 29.700 0.103 0.000 0.746 189 E HN 0.549 nan 8.360 nan 0.000 0.466 190 I N 0.662 121.265 120.570 0.054 0.000 2.252 190 I HA -0.223 3.944 4.170 -0.004 0.000 0.245 190 I C 2.332 178.466 176.117 0.029 0.000 1.102 190 I CA 0.443 61.770 61.300 0.046 0.000 1.385 190 I CB -0.035 38.033 38.000 0.114 0.000 1.064 190 I HN 0.153 nan 8.210 nan 0.000 0.414 191 L N 1.121 122.357 121.223 0.021 0.000 2.093 191 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 191 L C 2.495 179.401 176.870 0.060 0.000 1.085 191 L CA 2.043 56.870 54.840 -0.022 0.000 0.755 191 L CB -0.802 41.126 42.059 -0.219 0.000 0.904 191 L HN 0.160 nan 8.230 nan 0.000 0.435 192 A N -0.411 122.416 122.820 0.011 0.000 1.898 192 A HA -0.051 4.266 4.320 -0.004 0.000 0.216 192 A C 2.441 180.087 177.584 0.103 0.000 1.181 192 A CA 1.670 53.746 52.037 0.065 0.000 0.620 192 A CB -1.120 17.891 19.000 0.018 0.000 0.819 192 A HN 0.556 nan 8.150 nan 0.000 0.442 193 A N -0.310 122.525 122.820 0.026 0.000 1.969 193 A HA 0.000 4.318 4.320 -0.004 0.000 0.218 193 A C 2.089 179.707 177.584 0.056 0.000 1.169 193 A CA 1.434 53.471 52.037 0.000 0.000 0.635 193 A CB -0.493 18.458 19.000 -0.083 0.000 0.810 193 A HN 0.506 nan 8.150 nan 0.000 0.445 194 I N -2.309 118.328 120.570 0.111 0.000 2.277 194 I HA -0.113 4.054 4.170 -0.004 0.000 0.243 194 I C 2.310 178.575 176.117 0.246 0.000 1.094 194 I CA 1.106 62.505 61.300 0.164 0.000 1.393 194 I CB -0.333 37.772 38.000 0.176 0.000 1.078 194 I HN 0.405 nan 8.210 nan 0.000 0.417 195 F N 2.162 122.217 119.950 0.174 0.000 2.134 195 F HA -0.180 4.343 4.527 -0.006 0.000 0.299 195 F C 2.477 178.347 175.800 0.116 0.000 1.097 195 F CA 1.345 59.465 58.000 0.200 0.000 1.264 195 F CB -0.298 38.863 39.000 0.267 0.000 1.001 195 F HN -0.013 nan 8.300 nan 0.000 0.479 196 A N -0.621 122.286 122.820 0.145 0.000 1.933 196 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 196 A C 2.358 179.936 177.584 -0.010 0.000 1.175 196 A CA 2.059 54.108 52.037 0.021 0.000 0.628 196 A CB -1.217 17.831 19.000 0.081 0.000 0.814 196 A HN 0.431 nan 8.150 nan 0.000 0.444 197 S N -0.261 115.441 115.700 0.004 0.000 2.383 197 S HA 0.033 4.501 4.470 -0.004 0.000 0.227 197 S C 2.270 176.903 174.600 0.055 0.000 1.026 197 S CA 0.987 59.178 58.200 -0.016 0.000 0.981 197 S CB -0.388 62.777 63.200 -0.058 0.000 0.818 197 S HN 0.791 nan 8.310 nan 0.000 0.472 198 A N 1.739 124.549 122.820 -0.016 0.000 1.972 198 A HA -0.012 4.305 4.320 -0.004 0.000 0.219 198 A C 2.034 179.600 177.584 -0.030 0.000 1.169 198 A CA 1.420 53.428 52.037 -0.048 0.000 0.635 198 A CB -0.645 18.324 19.000 -0.051 0.000 0.810 198 A HN 0.692 nan 8.150 nan 0.000 0.446 199 I N -3.689 116.790 120.570 -0.152 0.000 4.057 199 I HA 0.085 4.252 4.170 -0.004 0.000 0.334 199 I C 1.911 177.962 176.117 -0.111 0.000 1.308 199 I CA 0.665 61.868 61.300 -0.162 0.000 1.125 199 I CB -0.527 37.215 38.000 -0.430 0.000 1.034 199 I HN 0.469 nan 8.210 nan 0.000 0.401 200 H N 1.241 120.255 119.070 -0.094 0.000 2.496 200 H HA -0.191 4.363 4.556 -0.004 0.000 0.296 200 H C 0.023 175.203 175.328 -0.247 0.000 1.107 200 H CA 1.839 57.843 56.048 -0.072 0.000 1.263 200 H CB -0.277 29.475 29.762 -0.016 0.000 1.369 200 H HN 0.441 nan 8.280 nan 0.000 0.541 201 D N 0.974 120.838 120.400 -0.894 0.000 2.620 201 D HA 0.126 4.764 4.640 -0.004 0.000 0.260 201 D C -0.161 175.622 176.300 -0.862 0.000 1.367 201 D CA -0.283 53.040 54.000 -1.129 0.000 0.805 201 D CB 0.813 41.349 40.800 -0.440 0.000 1.096 201 D HN 0.130 nan 8.370 nan 0.000 0.488 202 V N 1.468 120.872 119.914 -0.851 0.000 2.673 202 V HA -0.001 4.116 4.120 -0.004 0.000 0.303 202 V C 0.695 176.511 176.094 -0.464 0.000 1.046 202 V CA 0.786 62.382 62.300 -1.173 0.000 1.126 202 V CB 0.836 32.238 31.823 -0.703 0.000 0.934 202 V HN 0.375 nan 8.190 nan 0.000 0.487 203 D N 3.038 123.177 120.400 -0.435 0.000 2.870 203 D HA -0.219 4.418 4.640 -0.004 0.000 0.228 203 D C 0.061 176.288 176.300 -0.122 0.000 1.147 203 D CA 1.219 55.168 54.000 -0.085 0.000 0.757 203 D CB -1.527 39.321 40.800 0.081 0.000 1.091 203 D HN 0.881 nan 8.370 nan 0.000 0.429 204 H N 0.079 118.979 119.070 -0.283 0.000 2.848 204 H HA 0.169 4.723 4.556 -0.003 0.000 0.317 204 H C -1.469 173.623 175.328 -0.393 0.000 1.046 204 H CA -0.543 55.421 56.048 -0.140 0.000 1.470 204 H CB 1.331 31.045 29.762 -0.079 0.000 1.483 204 H HN 0.131 nan 8.280 nan 0.000 0.548 205 P HA 0.061 nan 4.420 nan 0.000 0.241 205 P C 0.658 178.025 177.300 0.111 0.000 1.191 205 P CA 1.248 64.341 63.100 -0.011 0.000 0.771 205 P CB 0.604 32.309 31.700 0.009 0.000 0.929 206 G N -0.352 108.639 108.800 0.319 0.000 2.157 206 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.239 206 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.239 206 G C 0.033 174.984 174.900 0.085 0.000 0.982 206 G CA 0.061 45.280 45.100 0.198 0.000 0.650 206 G HN 0.563 nan 8.290 nan 0.000 0.527 207 V N -1.622 118.312 119.914 0.034 0.000 2.962 207 V HA 0.944 5.062 4.120 -0.004 0.000 0.313 207 V C 0.628 176.692 176.094 -0.050 0.000 1.099 207 V CA -0.124 62.086 62.300 -0.150 0.000 0.971 207 V CB 1.472 33.006 31.823 -0.482 0.000 1.028 207 V HN 1.454 nan 8.190 nan 0.000 0.430 208 S N 1.890 117.551 115.700 -0.065 0.000 2.596 208 S HA 0.203 4.670 4.470 -0.004 0.000 0.260 208 S C 0.815 175.427 174.600 0.020 0.000 1.336 208 S CA 0.096 58.282 58.200 -0.023 0.000 0.993 208 S CB 0.288 63.454 63.200 -0.057 0.000 0.923 208 S HN 0.827 nan 8.310 nan 0.000 0.567 209 N N 0.767 119.467 118.700 0.000 0.000 2.120 209 N HA -0.140 4.597 4.740 -0.004 0.000 0.188 209 N C 1.735 177.264 175.510 0.032 0.000 1.024 209 N CA 1.454 54.505 53.050 0.001 0.000 0.852 209 N CB -0.733 37.751 38.487 -0.005 0.000 1.003 209 N HN 0.742 nan 8.380 nan 0.000 0.424 210 Q N 0.197 120.019 119.800 0.037 0.000 2.181 210 Q HA -0.049 4.289 4.340 -0.004 0.000 0.205 210 Q C 1.743 177.778 176.000 0.057 0.000 0.980 210 Q CA 1.060 56.883 55.803 0.034 0.000 0.862 210 Q CB -0.476 28.276 28.738 0.024 0.000 0.905 210 Q HN 0.412 nan 8.270 nan 0.000 0.429 211 F N -0.540 119.379 119.950 -0.053 0.000 2.163 211 F HA -0.047 4.477 4.527 -0.005 0.000 0.297 211 F C 1.460 177.236 175.800 -0.040 0.000 1.094 211 F CA 1.019 58.992 58.000 -0.046 0.000 1.290 211 F CB -0.042 38.928 39.000 -0.050 0.000 1.017 211 F HN 0.063 nan 8.300 nan 0.000 0.483 212 L N -0.077 121.246 121.223 0.168 0.000 2.131 212 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 212 L C 2.359 179.201 176.870 -0.046 0.000 1.092 212 L CA 1.235 56.108 54.840 0.055 0.000 0.759 212 L CB -0.641 41.447 42.059 0.048 0.000 0.903 212 L HN 0.216 nan 8.230 nan 0.000 0.435 213 I N -0.278 120.269 120.570 -0.038 0.000 2.233 213 I HA -0.220 3.947 4.170 -0.004 0.000 0.243 213 I C 2.109 178.174 176.117 -0.088 0.000 1.093 213 I CA 0.907 62.178 61.300 -0.048 0.000 1.380 213 I CB -0.375 37.611 38.000 -0.024 0.000 1.067 213 I HN 0.280 nan 8.210 nan 0.000 0.413 214 N N 0.521 119.149 118.700 -0.121 0.000 2.289 214 N HA -0.143 4.595 4.740 -0.004 0.000 0.184 214 N C 1.722 177.112 175.510 -0.199 0.000 1.016 214 N CA 1.934 54.894 53.050 -0.150 0.000 0.872 214 N CB -0.531 37.857 38.487 -0.165 0.000 0.973 214 N HN 0.471 nan 8.380 nan 0.000 0.433 215 T N -2.544 111.845 114.554 -0.275 0.000 3.086 215 T HA 0.118 4.465 4.350 -0.004 0.000 0.250 215 T C 0.208 174.817 174.700 -0.151 0.000 1.074 215 T CA -0.356 61.587 62.100 -0.262 0.000 0.988 215 T CB -0.012 68.614 68.868 -0.404 0.000 0.988 215 T HN -0.024 nan 8.240 nan 0.000 0.530 216 N N 1.878 120.508 118.700 -0.116 0.000 2.754 216 N HA -0.153 4.584 4.740 -0.004 0.000 0.248 216 N C 0.067 175.536 175.510 -0.068 0.000 1.093 216 N CA 0.992 53.995 53.050 -0.078 0.000 0.699 216 N CB -2.155 36.292 38.487 -0.066 0.000 1.016 216 N HN 0.921 nan 8.380 nan 0.000 0.552 217 S N -1.144 114.514 115.700 -0.069 0.000 2.573 217 S HA 0.054 4.521 4.470 -0.004 0.000 0.277 217 S C 1.388 175.955 174.600 -0.054 0.000 1.346 217 S CA 0.089 58.258 58.200 -0.051 0.000 1.034 217 S CB 1.745 64.926 63.200 -0.033 0.000 0.879 217 S HN 0.391 nan 8.310 nan 0.000 0.528 218 E N 0.556 120.723 120.200 -0.055 0.000 2.118 218 E HA -0.192 4.155 4.350 -0.004 0.000 0.195 218 E C 1.631 178.175 176.600 -0.095 0.000 0.992 218 E CA 1.024 57.383 56.400 -0.069 0.000 0.804 218 E CB -0.166 29.497 29.700 -0.061 0.000 0.741 218 E HN 0.680 nan 8.360 nan 0.000 0.458 219 L N 0.729 121.896 121.223 -0.095 0.000 2.017 219 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 219 L C 2.374 179.227 176.870 -0.027 0.000 1.073 219 L CA 2.103 56.885 54.840 -0.096 0.000 0.745 219 L CB -0.847 41.133 42.059 -0.132 0.000 0.894 219 L HN 0.225 nan 8.230 nan 0.000 0.432 220 A N -1.082 121.726 122.820 -0.021 0.000 1.902 220 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 220 A C 2.345 179.920 177.584 -0.015 0.000 1.181 220 A CA 1.865 53.905 52.037 0.006 0.000 0.623 220 A CB -0.888 18.104 19.000 -0.014 0.000 0.818 220 A HN 0.461 nan 8.150 nan 0.000 0.443 221 L N -1.564 119.628 121.223 -0.052 0.000 2.093 221 L HA -0.156 4.181 4.340 -0.004 0.000 0.208 221 L C 2.541 179.349 176.870 -0.102 0.000 1.085 221 L CA 2.020 56.823 54.840 -0.063 0.000 0.755 221 L CB -0.169 41.851 42.059 -0.065 0.000 0.904 221 L HN 0.475 nan 8.230 nan 0.000 0.435 222 M N -1.021 118.471 119.600 -0.180 0.000 2.175 222 M HA -0.192 4.286 4.480 -0.004 0.000 0.264 222 M C 1.017 177.049 176.300 -0.446 0.000 1.063 222 M CA 1.852 56.944 55.300 -0.347 0.000 1.119 222 M CB -0.309 31.991 32.600 -0.501 0.000 1.377 222 M HN 0.218 nan 8.290 nan 0.000 0.415 223 Y N 0.697 120.983 120.300 -0.023 0.000 2.571 223 Y HA 0.348 4.900 4.550 0.003 0.000 0.275 223 Y C 0.266 176.159 175.900 -0.013 0.000 1.179 223 Y CA -0.821 57.271 58.100 -0.013 0.000 1.242 223 Y CB -0.644 37.806 38.460 -0.018 0.000 1.126 223 Y HN 0.302 nan 8.280 nan 0.000 0.524 224 N N 1.376 120.117 118.700 0.068 0.000 2.725 224 N HA -0.236 4.501 4.740 -0.004 0.000 0.251 224 N C -0.605 174.936 175.510 0.052 0.000 1.031 224 N CA 1.342 54.419 53.050 0.045 0.000 0.720 224 N CB -1.123 37.390 38.487 0.044 0.000 0.930 224 N HN 0.464 nan 8.380 nan 0.000 0.543 225 D N -2.371 118.060 120.400 0.051 0.000 3.018 225 D HA -0.176 4.462 4.640 -0.004 0.000 0.224 225 D C -0.680 175.643 176.300 0.039 0.000 1.185 225 D CA 1.627 55.648 54.000 0.036 0.000 0.858 225 D CB -1.402 39.407 40.800 0.015 0.000 1.112 225 D HN 0.527 nan 8.370 nan 0.000 0.415 226 S N -0.383 115.352 115.700 0.058 0.000 2.520 226 S HA 0.430 4.897 4.470 -0.004 0.000 0.324 226 S C 0.395 175.002 174.600 0.012 0.000 1.069 226 S CA -0.506 57.717 58.200 0.038 0.000 1.121 226 S CB 1.951 65.178 63.200 0.045 0.000 0.971 226 S HN 0.153 nan 8.310 nan 0.000 0.463 227 S N 1.326 117.021 115.700 -0.008 0.000 3.559 227 S HA -0.148 4.319 4.470 -0.004 0.000 0.369 227 S C 1.444 175.973 174.600 -0.118 0.000 0.987 227 S CA 0.455 58.629 58.200 -0.044 0.000 1.187 227 S CB -1.766 61.409 63.200 -0.042 0.000 0.914 227 S HN 0.643 nan 8.310 nan 0.000 0.480 228 V N 0.670 120.541 119.914 -0.072 0.000 2.220 228 V HA -0.311 3.807 4.120 -0.004 0.000 0.250 228 V C 2.298 178.261 176.094 -0.219 0.000 1.056 228 V CA 2.656 64.913 62.300 -0.072 0.000 1.016 228 V CB -0.614 31.212 31.823 0.005 0.000 0.639 228 V HN 0.688 nan 8.190 nan 0.000 0.446 229 L N -0.565 120.513 121.223 -0.241 0.000 2.012 229 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 229 L C 2.681 179.109 176.870 -0.737 0.000 1.073 229 L CA 1.746 56.304 54.840 -0.471 0.000 0.748 229 L CB -0.706 41.114 42.059 -0.398 0.000 0.891 229 L HN 0.333 nan 8.230 nan 0.000 0.431 230 E N 0.072 120.080 120.200 -0.320 0.000 2.085 230 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 230 E C 2.010 178.488 176.600 -0.202 0.000 0.994 230 E CA 1.068 57.407 56.400 -0.101 0.000 0.801 230 E CB -0.311 29.399 29.700 0.017 0.000 0.743 230 E HN 0.350 nan 8.360 nan 0.000 0.453 231 N N -0.172 118.309 118.700 -0.364 0.000 2.120 231 N HA -0.181 4.556 4.740 -0.004 0.000 0.188 231 N C 1.803 177.043 175.510 -0.450 0.000 1.024 231 N CA 1.240 53.973 53.050 -0.528 0.000 0.852 231 N CB -0.279 37.501 38.487 -1.178 0.000 1.003 231 N HN 0.257 nan 8.380 nan 0.000 0.424 232 H N 1.116 119.844 119.070 -0.570 0.000 2.321 232 H HA -0.071 4.481 4.556 -0.006 0.000 0.300 232 H C 1.829 177.066 175.328 -0.151 0.000 1.087 232 H CA 1.827 57.726 56.048 -0.249 0.000 1.319 232 H CB -0.293 29.331 29.762 -0.231 0.000 1.379 232 H HN 0.305 nan 8.280 nan 0.000 0.501 233 H N 0.083 119.044 119.070 -0.182 0.000 2.319 233 H HA -0.144 4.410 4.556 -0.003 0.000 0.297 233 H C 2.710 177.913 175.328 -0.208 0.000 1.097 233 H CA 1.545 57.449 56.048 -0.240 0.000 1.285 233 H CB -0.703 28.968 29.762 -0.152 0.000 1.368 233 H HN 0.347 nan 8.280 nan 0.000 0.495 234 L N 0.116 121.339 121.223 -0.001 0.000 1.994 234 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 234 L C 2.944 179.881 176.870 0.113 0.000 1.071 234 L CA 1.131 55.981 54.840 0.016 0.000 0.745 234 L CB -0.620 41.532 42.059 0.155 0.000 0.892 234 L HN 0.244 nan 8.230 nan 0.000 0.431 235 A N -0.423 122.475 122.820 0.131 0.000 1.883 235 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 235 A C 2.301 179.949 177.584 0.106 0.000 1.186 235 A CA 2.137 54.292 52.037 0.197 0.000 0.624 235 A CB -0.916 18.226 19.000 0.237 0.000 0.822 235 A HN 0.229 nan 8.150 nan 0.000 0.444 236 V N -0.231 119.634 119.914 -0.082 0.000 2.379 236 V HA -0.126 3.991 4.120 -0.004 0.000 0.245 236 V C 2.832 178.881 176.094 -0.077 0.000 1.044 236 V CA 1.794 64.018 62.300 -0.127 0.000 1.036 236 V CB -1.501 30.143 31.823 -0.298 0.000 0.664 236 V HN 0.617 nan 8.190 nan 0.000 0.453 237 G N -0.374 108.354 108.800 -0.119 0.000 2.446 237 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.217 237 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.217 237 G C 1.446 176.406 174.900 0.100 0.000 1.168 237 G CA 1.043 46.070 45.100 -0.121 0.000 0.771 237 G HN 0.436 nan 8.290 nan 0.000 0.551 238 F N 1.049 121.137 119.950 0.230 0.000 2.113 238 F HA 0.105 4.629 4.527 -0.005 0.000 0.297 238 F C 2.526 178.437 175.800 0.185 0.000 1.103 238 F CA 1.365 59.521 58.000 0.261 0.000 1.248 238 F CB -0.452 38.662 39.000 0.190 0.000 0.999 238 F HN 0.044 nan 8.300 nan 0.000 0.475 239 K N 1.060 121.643 120.400 0.305 0.000 2.113 239 K HA -0.144 4.173 4.320 -0.004 0.000 0.208 239 K C 1.805 178.488 176.600 0.138 0.000 1.047 239 K CA 1.394 57.790 56.287 0.181 0.000 0.928 239 K CB -0.767 31.804 32.500 0.118 0.000 0.716 239 K HN 0.286 nan 8.250 nan 0.000 0.446 240 L N 0.428 121.721 121.223 0.117 0.000 2.450 240 L HA -0.111 4.227 4.340 -0.004 0.000 0.224 240 L C 1.901 178.929 176.870 0.265 0.000 1.149 240 L CA 0.524 55.407 54.840 0.071 0.000 0.816 240 L CB -0.331 41.659 42.059 -0.116 0.000 0.932 240 L HN 0.191 nan 8.230 nan 0.000 0.449 241 L N -0.835 120.583 121.223 0.325 0.000 2.275 241 L HA -0.174 4.163 4.340 -0.004 0.000 0.215 241 L C 2.212 179.157 176.870 0.124 0.000 1.119 241 L CA 0.918 55.879 54.840 0.202 0.000 0.790 241 L CB -0.298 41.833 42.059 0.120 0.000 0.919 241 L HN 0.356 nan 8.230 nan 0.000 0.443 242 Q N -0.348 119.524 119.800 0.119 0.000 2.444 242 Q HA 0.023 4.361 4.340 -0.004 0.000 0.206 242 Q C 0.296 176.335 176.000 0.064 0.000 0.948 242 Q CA 0.105 55.955 55.803 0.079 0.000 0.946 242 Q CB 0.234 29.017 28.738 0.075 0.000 1.027 242 Q HN 0.527 nan 8.270 nan 0.000 0.513 243 E N 1.231 121.474 120.200 0.070 0.000 2.397 243 E HA 0.016 4.363 4.350 -0.004 0.000 0.254 243 E C -0.278 176.350 176.600 0.047 0.000 1.231 243 E CA -0.392 56.039 56.400 0.052 0.000 0.954 243 E CB 0.512 30.238 29.700 0.042 0.000 1.024 243 E HN -0.047 nan 8.360 nan 0.000 0.481 244 E N 1.559 121.780 120.200 0.036 0.000 2.480 244 E HA -0.168 4.179 4.350 -0.004 0.000 0.258 244 E C -0.283 176.333 176.600 0.027 0.000 0.984 244 E CA 0.683 57.100 56.400 0.028 0.000 0.930 244 E CB -0.255 29.458 29.700 0.022 0.000 0.936 244 E HN 0.590 nan 8.360 nan 0.000 0.466 245 N N 3.218 121.931 118.700 0.021 0.000 2.714 245 N HA -0.277 4.461 4.740 -0.004 0.000 0.252 245 N C -0.584 174.940 175.510 0.023 0.000 1.014 245 N CA 0.471 53.529 53.050 0.014 0.000 0.735 245 N CB -1.017 37.475 38.487 0.007 0.000 0.924 245 N HN 0.488 nan 8.380 nan 0.000 0.540 246 C N -0.593 118.731 119.300 0.039 0.000 3.491 246 C HA 0.145 4.603 4.460 -0.004 0.000 0.298 246 C C 0.580 175.559 174.990 -0.017 0.000 1.424 246 C CA -0.358 58.715 59.018 0.093 0.000 1.772 246 C CB -0.268 27.589 27.740 0.194 0.000 2.447 246 C HN 0.480 nan 8.230 nan 0.000 0.670 247 D N 2.167 122.532 120.400 -0.059 0.000 2.508 247 D HA 0.132 4.769 4.640 -0.004 0.000 0.224 247 D C 1.307 177.468 176.300 -0.231 0.000 1.171 247 D CA -0.144 53.775 54.000 -0.134 0.000 1.006 247 D CB -0.143 40.635 40.800 -0.037 0.000 1.073 247 D HN 0.612 nan 8.370 nan 0.000 0.513 248 I N -1.349 118.922 120.570 -0.498 0.000 3.241 248 I HA -0.007 4.160 4.170 -0.004 0.000 0.280 248 I C 0.280 176.105 176.117 -0.487 0.000 1.320 248 I CA 0.565 61.545 61.300 -0.534 0.000 1.413 248 I CB -0.318 37.232 38.000 -0.750 0.000 1.060 248 I HN 0.011 nan 8.210 nan 0.000 0.500 249 F N 1.772 121.622 119.950 -0.165 0.000 2.654 249 F HA 0.195 4.719 4.527 -0.006 0.000 0.303 249 F C 2.228 177.982 175.800 -0.076 0.000 1.099 249 F CA -0.712 57.200 58.000 -0.146 0.000 1.270 249 F CB -0.530 38.341 39.000 -0.214 0.000 1.024 249 F HN 0.200 nan 8.300 nan 0.000 0.548 250 Q N -0.214 119.627 119.800 0.069 0.000 2.297 250 Q HA -0.178 4.159 4.340 -0.004 0.000 0.208 250 Q C 0.638 176.676 176.000 0.063 0.000 0.981 250 Q CA 1.701 57.535 55.803 0.052 0.000 0.876 250 Q CB -0.324 28.426 28.738 0.019 0.000 0.921 250 Q HN 0.212 nan 8.270 nan 0.000 0.446 251 N N -0.194 118.558 118.700 0.087 0.000 2.236 251 N HA 0.178 4.915 4.740 -0.004 0.000 0.196 251 N C -0.509 175.069 175.510 0.112 0.000 1.114 251 N CA -0.046 53.059 53.050 0.090 0.000 0.859 251 N CB 0.433 38.976 38.487 0.094 0.000 0.982 251 N HN 0.122 nan 8.380 nan 0.000 0.493 252 L N 0.788 122.083 121.223 0.120 0.000 2.466 252 L HA 0.197 4.534 4.340 -0.004 0.000 0.257 252 L C 1.294 178.194 176.870 0.050 0.000 1.189 252 L CA 0.019 54.920 54.840 0.101 0.000 0.813 252 L CB 0.509 42.584 42.059 0.028 0.000 1.118 252 L HN 0.079 nan 8.230 nan 0.000 0.471 253 T N -2.530 112.044 114.554 0.034 0.000 2.902 253 T HA 0.284 4.632 4.350 -0.004 0.000 0.280 253 T C 0.964 175.652 174.700 -0.019 0.000 0.992 253 T CA -0.764 61.343 62.100 0.012 0.000 1.015 253 T CB 0.753 69.631 68.868 0.016 0.000 1.044 253 T HN 0.470 nan 8.240 nan 0.000 0.520 254 K N 0.354 120.741 120.400 -0.022 0.000 2.211 254 K HA -0.133 4.184 4.320 -0.004 0.000 0.204 254 K C 2.160 178.727 176.600 -0.055 0.000 1.047 254 K CA 1.387 57.650 56.287 -0.041 0.000 0.935 254 K CB -0.109 32.371 32.500 -0.033 0.000 0.728 254 K HN 0.611 nan 8.250 nan 0.000 0.452 255 K N 0.665 121.040 120.400 -0.042 0.000 2.001 255 K HA -0.161 4.156 4.320 -0.004 0.000 0.208 255 K C 2.232 178.793 176.600 -0.065 0.000 1.048 255 K CA 1.361 57.620 56.287 -0.047 0.000 0.932 255 K CB -0.123 32.361 32.500 -0.026 0.000 0.715 255 K HN 0.162 nan 8.250 nan 0.000 0.437 256 Q N 0.717 120.484 119.800 -0.054 0.000 2.050 256 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 256 Q C 2.275 178.170 176.000 -0.175 0.000 0.980 256 Q CA 1.279 57.032 55.803 -0.082 0.000 0.840 256 Q CB -0.115 28.603 28.738 -0.033 0.000 0.898 256 Q HN 0.250 nan 8.270 nan 0.000 0.424 257 R N 0.641 121.035 120.500 -0.177 0.000 2.091 257 R HA -0.200 4.138 4.340 -0.004 0.000 0.238 257 R C 2.397 178.566 176.300 -0.219 0.000 1.136 257 R CA 1.603 57.556 56.100 -0.246 0.000 0.959 257 R CB -0.306 29.894 30.300 -0.167 0.000 0.856 257 R HN 0.390 nan 8.270 nan 0.000 0.437 258 Q N 0.227 119.932 119.800 -0.158 0.000 2.050 258 Q HA -0.163 4.174 4.340 -0.004 0.000 0.202 258 Q C 2.119 178.032 176.000 -0.145 0.000 0.980 258 Q CA 1.946 57.664 55.803 -0.143 0.000 0.840 258 Q CB -0.085 28.586 28.738 -0.111 0.000 0.898 258 Q HN 0.173 nan 8.270 nan 0.000 0.424 259 S N 0.000 115.616 115.700 -0.141 0.000 2.368 259 S HA -0.130 4.337 4.470 -0.004 0.000 0.224 259 S C 1.877 176.408 174.600 -0.117 0.000 1.029 259 S CA 1.021 59.140 58.200 -0.136 0.000 0.988 259 S CB -0.312 62.821 63.200 -0.110 0.000 0.838 259 S HN 0.440 nan 8.310 nan 0.000 0.462 260 L N 2.299 123.418 121.223 -0.172 0.000 2.017 260 L HA 0.038 4.376 4.340 -0.004 0.000 0.208 260 L C 2.411 179.228 176.870 -0.087 0.000 1.073 260 L CA 2.105 56.824 54.840 -0.202 0.000 0.745 260 L CB -0.966 40.813 42.059 -0.466 0.000 0.894 260 L HN 0.291 nan 8.230 nan 0.000 0.432 261 R N -0.296 120.130 120.500 -0.123 0.000 2.096 261 R HA -0.270 4.068 4.340 -0.004 0.000 0.240 261 R C 2.471 178.799 176.300 0.047 0.000 1.139 261 R CA 2.217 58.284 56.100 -0.054 0.000 0.952 261 R CB -0.301 29.831 30.300 -0.280 0.000 0.854 261 R HN 0.398 nan 8.270 nan 0.000 0.436 262 K N 0.037 120.431 120.400 -0.010 0.000 2.057 262 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 262 K C 2.155 178.839 176.600 0.141 0.000 1.049 262 K CA 1.927 58.238 56.287 0.040 0.000 0.931 262 K CB -0.039 32.440 32.500 -0.034 0.000 0.714 262 K HN 0.204 nan 8.250 nan 0.000 0.440 263 M N -0.058 119.630 119.600 0.147 0.000 2.086 263 M HA -0.163 4.315 4.480 -0.004 0.000 0.261 263 M C 2.101 178.500 176.300 0.165 0.000 1.067 263 M CA 1.288 56.708 55.300 0.199 0.000 1.116 263 M CB -0.156 32.542 32.600 0.164 0.000 1.348 263 M HN -0.006 nan 8.290 nan 0.000 0.407 264 V N 0.926 120.959 119.914 0.197 0.000 2.287 264 V HA -0.277 3.840 4.120 -0.004 0.000 0.248 264 V C 2.244 178.477 176.094 0.231 0.000 1.053 264 V CA 1.831 64.277 62.300 0.244 0.000 1.027 264 V CB -0.598 31.466 31.823 0.403 0.000 0.646 264 V HN 0.428 nan 8.190 nan 0.000 0.447 265 I N 0.057 120.794 120.570 0.279 0.000 2.163 265 I HA -0.260 3.908 4.170 -0.004 0.000 0.243 265 I C 2.335 178.538 176.117 0.144 0.000 1.085 265 I CA 1.759 63.194 61.300 0.227 0.000 1.347 265 I CB -0.552 37.565 38.000 0.194 0.000 1.044 265 I HN 0.327 nan 8.210 nan 0.000 0.408 266 D N 0.859 121.339 120.400 0.134 0.000 2.144 266 D HA -0.140 4.498 4.640 -0.004 0.000 0.199 266 D C 2.228 178.565 176.300 0.061 0.000 0.984 266 D CA 1.370 55.426 54.000 0.095 0.000 0.834 266 D CB -0.121 40.746 40.800 0.110 0.000 0.955 266 D HN 0.365 nan 8.370 nan 0.000 0.465 267 I N 0.218 120.830 120.570 0.068 0.000 2.233 267 I HA -0.198 3.970 4.170 -0.004 0.000 0.243 267 I C 2.414 178.562 176.117 0.052 0.000 1.093 267 I CA 0.532 61.857 61.300 0.040 0.000 1.380 267 I CB -0.113 37.907 38.000 0.035 0.000 1.067 267 I HN -0.129 nan 8.210 nan 0.000 0.413 268 V N 1.069 121.033 119.914 0.083 0.000 2.358 268 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 268 V C 2.360 178.516 176.094 0.102 0.000 1.047 268 V CA 1.546 63.911 62.300 0.109 0.000 1.035 268 V CB -0.538 31.354 31.823 0.115 0.000 0.658 268 V HN 0.374 nan 8.190 nan 0.000 0.452 269 L N 0.267 121.536 121.223 0.076 0.000 2.265 269 L HA -0.132 4.206 4.340 -0.004 0.000 0.215 269 L C 2.516 179.406 176.870 0.034 0.000 1.117 269 L CA 1.251 56.121 54.840 0.051 0.000 0.782 269 L CB -0.628 41.455 42.059 0.040 0.000 0.914 269 L HN 0.381 nan 8.230 nan 0.000 0.441 270 A N -0.351 122.481 122.820 0.020 0.000 2.167 270 A HA -0.110 4.208 4.320 -0.004 0.000 0.214 270 A C 2.261 179.812 177.584 -0.056 0.000 1.151 270 A CA 1.442 53.458 52.037 -0.036 0.000 0.735 270 A CB -0.620 18.349 19.000 -0.051 0.000 0.802 270 A HN 0.495 nan 8.150 nan 0.000 0.467 271 T N -2.466 112.119 114.554 0.051 0.000 3.088 271 T HA -0.009 4.338 4.350 -0.004 0.000 0.259 271 T C 0.580 175.378 174.700 0.164 0.000 1.122 271 T CA 0.391 62.576 62.100 0.143 0.000 1.095 271 T CB -0.392 68.621 68.868 0.243 0.000 0.930 271 T HN 0.313 nan 8.240 nan 0.000 0.508 272 D N 1.396 121.861 120.400 0.108 0.000 2.412 272 D HA 0.015 4.652 4.640 -0.004 0.000 0.257 272 D C 1.196 177.560 176.300 0.107 0.000 1.217 272 D CA -0.215 53.849 54.000 0.107 0.000 0.897 272 D CB 0.727 41.563 40.800 0.061 0.000 1.132 272 D HN -0.016 nan 8.370 nan 0.000 0.493 273 M N 2.699 122.390 119.600 0.151 0.000 2.267 273 M HA -0.172 4.305 4.480 -0.004 0.000 0.263 273 M C 2.028 178.427 176.300 0.164 0.000 1.063 273 M CA 0.913 56.322 55.300 0.181 0.000 1.090 273 M CB -1.152 31.553 32.600 0.176 0.000 1.392 273 M HN 0.525 nan 8.290 nan 0.000 0.422 274 S N -0.409 115.359 115.700 0.113 0.000 2.500 274 S HA -0.100 4.368 4.470 -0.004 0.000 0.239 274 S C 1.496 176.145 174.600 0.082 0.000 0.989 274 S CA 0.785 59.041 58.200 0.094 0.000 0.951 274 S CB -0.333 62.905 63.200 0.064 0.000 0.759 274 S HN 0.525 nan 8.310 nan 0.000 0.523 275 K N -0.329 120.112 120.400 0.068 0.000 2.372 275 K HA 0.182 4.500 4.320 -0.004 0.000 0.200 275 K C 1.363 177.970 176.600 0.012 0.000 1.022 275 K CA 0.171 56.472 56.287 0.024 0.000 1.125 275 K CB 0.010 32.503 32.500 -0.012 0.000 0.855 275 K HN 0.485 nan 8.250 nan 0.000 0.524 276 H N 1.837 120.900 119.070 -0.011 0.000 2.267 276 H HA -0.084 4.470 4.556 -0.005 0.000 0.297 276 H C 1.950 177.309 175.328 0.052 0.000 1.080 276 H CA 1.910 57.972 56.048 0.023 0.000 1.278 276 H CB 0.153 30.020 29.762 0.173 0.000 1.365 276 H HN -0.070 nan 8.280 nan 0.000 0.489 277 M N 0.633 120.154 119.600 -0.133 0.000 2.089 277 M HA -0.219 4.259 4.480 -0.004 0.000 0.257 277 M C 1.893 178.106 176.300 -0.146 0.000 1.071 277 M CA 1.448 56.645 55.300 -0.173 0.000 1.096 277 M CB -1.036 31.564 32.600 -0.001 0.000 1.330 277 M HN 0.457 nan 8.290 nan 0.000 0.403 278 N N 0.210 118.859 118.700 -0.084 0.000 2.216 278 N HA -0.040 4.697 4.740 -0.004 0.000 0.183 278 N C 1.965 177.428 175.510 -0.080 0.000 1.017 278 N CA 0.826 53.839 53.050 -0.062 0.000 0.861 278 N CB -0.248 38.219 38.487 -0.033 0.000 0.986 278 N HN 0.359 nan 8.380 nan 0.000 0.428 279 L N 0.635 121.794 121.223 -0.108 0.000 2.012 279 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 279 L C 2.283 179.106 176.870 -0.078 0.000 1.073 279 L CA 0.969 55.751 54.840 -0.097 0.000 0.748 279 L CB -0.236 41.735 42.059 -0.146 0.000 0.891 279 L HN 0.123 nan 8.230 nan 0.000 0.431 280 L N -0.142 120.996 121.223 -0.142 0.000 2.017 280 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 280 L C 2.604 179.436 176.870 -0.064 0.000 1.073 280 L CA 2.096 56.872 54.840 -0.106 0.000 0.745 280 L CB -0.799 41.129 42.059 -0.218 0.000 0.894 280 L HN 0.205 nan 8.230 nan 0.000 0.432 281 A N -0.783 121.993 122.820 -0.074 0.000 1.865 281 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 281 A C 2.061 179.628 177.584 -0.029 0.000 1.191 281 A CA 2.053 54.065 52.037 -0.041 0.000 0.623 281 A CB -1.014 17.964 19.000 -0.037 0.000 0.826 281 A HN 0.584 nan 8.150 nan 0.000 0.444 282 D N -0.681 119.700 120.400 -0.031 0.000 2.263 282 D HA -0.118 4.520 4.640 -0.004 0.000 0.208 282 D C 1.764 178.055 176.300 -0.015 0.000 0.971 282 D CA 1.277 55.264 54.000 -0.022 0.000 0.867 282 D CB -0.094 40.692 40.800 -0.024 0.000 0.929 282 D HN 0.383 nan 8.370 nan 0.000 0.492 283 L N 1.330 122.547 121.223 -0.010 0.000 2.095 283 L HA -0.073 4.264 4.340 -0.004 0.000 0.204 283 L C 2.008 178.875 176.870 -0.006 0.000 1.080 283 L CA 1.534 56.377 54.840 0.005 0.000 0.759 283 L CB -0.187 41.891 42.059 0.032 0.000 0.914 283 L HN -0.230 nan 8.230 nan 0.000 0.439 284 K N -1.030 119.364 120.400 -0.009 0.000 2.063 284 K HA -0.148 4.169 4.320 -0.004 0.000 0.208 284 K C 1.875 178.465 176.600 -0.017 0.000 1.048 284 K CA 1.918 58.198 56.287 -0.012 0.000 0.928 284 K CB -0.526 31.969 32.500 -0.009 0.000 0.713 284 K HN 0.351 nan 8.250 nan 0.000 0.442 285 T N 1.676 116.220 114.554 -0.016 0.000 2.849 285 T HA -0.162 4.185 4.350 -0.004 0.000 0.270 285 T C 1.655 176.342 174.700 -0.022 0.000 1.066 285 T CA 1.247 63.337 62.100 -0.017 0.000 1.130 285 T CB -0.074 68.785 68.868 -0.015 0.000 0.864 285 T HN 0.273 nan 8.240 nan 0.000 0.481 286 M N 0.587 120.173 119.600 -0.023 0.000 2.200 286 M HA -0.029 4.448 4.480 -0.004 0.000 0.265 286 M C 1.971 178.245 176.300 -0.043 0.000 1.066 286 M CA 1.202 56.484 55.300 -0.030 0.000 1.127 286 M CB -0.054 32.530 32.600 -0.026 0.000 1.379 286 M HN 0.050 nan 8.290 nan 0.000 0.420 287 V N 0.663 120.550 119.914 -0.045 0.000 2.626 287 V HA -0.197 3.920 4.120 -0.004 0.000 0.252 287 V C 0.985 177.050 176.094 -0.049 0.000 1.067 287 V CA 1.524 63.790 62.300 -0.057 0.000 1.081 287 V CB -0.801 30.990 31.823 -0.053 0.000 0.686 287 V HN 0.476 nan 8.190 nan 0.000 0.468 288 E N -0.268 119.910 120.200 -0.037 0.000 2.320 288 E HA 0.160 4.508 4.350 -0.004 0.000 0.234 288 E C 0.431 177.011 176.600 -0.032 0.000 1.290 288 E CA 0.106 56.486 56.400 -0.033 0.000 1.545 288 E CB 0.112 29.798 29.700 -0.024 0.000 1.379 288 E HN 0.474 nan 8.360 nan 0.000 0.437 289 T N -0.607 113.924 114.554 -0.038 0.000 4.255 289 T HA -0.034 4.313 4.350 -0.004 0.000 0.316 289 T C 0.125 174.798 174.700 -0.045 0.000 0.884 289 T CA -0.597 61.481 62.100 -0.037 0.000 0.826 289 T CB 0.111 68.961 68.868 -0.030 0.000 1.094 289 T HN 0.039 nan 8.240 nan 0.000 0.665 290 K N 4.070 124.437 120.400 -0.055 0.000 2.258 290 K HA -0.054 4.264 4.320 -0.004 0.000 0.266 290 K C 0.298 176.859 176.600 -0.065 0.000 1.204 290 K CA 0.450 56.696 56.287 -0.069 0.000 1.206 290 K CB 0.033 32.485 32.500 -0.080 0.000 0.854 290 K HN 0.371 nan 8.250 nan 0.000 0.453 291 K N 4.144 124.507 120.400 -0.062 0.000 2.229 291 K HA 0.106 4.424 4.320 -0.004 0.000 0.247 291 K C 0.402 176.963 176.600 -0.065 0.000 1.117 291 K CA -0.808 55.445 56.287 -0.057 0.000 1.036 291 K CB 0.261 32.732 32.500 -0.048 0.000 1.654 291 K HN 0.253 nan 8.250 nan 0.000 0.405 292 V N -0.815 119.058 119.914 -0.068 0.000 3.751 292 V HA 0.364 4.481 4.120 -0.004 0.000 0.274 292 V C 0.558 176.616 176.094 -0.061 0.000 0.960 292 V CA -0.387 61.870 62.300 -0.072 0.000 0.960 292 V CB 1.185 32.964 31.823 -0.074 0.000 1.244 292 V HN 0.654 nan 8.190 nan 0.000 0.417 293 T N -1.945 112.574 114.554 -0.058 0.000 2.708 293 T HA 0.359 4.707 4.350 -0.004 0.000 0.256 293 T C 1.146 175.821 174.700 -0.043 0.000 0.946 293 T CA 0.351 62.422 62.100 -0.049 0.000 1.039 293 T CB 1.367 70.206 68.868 -0.049 0.000 1.557 293 T HN 0.816 nan 8.240 nan 0.000 0.576 294 S N 0.352 116.030 115.700 -0.037 0.000 2.436 294 S HA 0.021 4.488 4.470 -0.004 0.000 0.228 294 S C 1.943 176.524 174.600 -0.031 0.000 1.014 294 S CA 0.966 59.147 58.200 -0.032 0.000 0.950 294 S CB -0.196 62.987 63.200 -0.027 0.000 0.784 294 S HN 0.592 nan 8.310 nan 0.000 0.504 295 S N -0.094 115.586 115.700 -0.033 0.000 2.548 295 S HA 0.339 4.806 4.470 -0.004 0.000 0.215 295 S C 1.313 175.893 174.600 -0.033 0.000 0.976 295 S CA 0.797 58.979 58.200 -0.030 0.000 0.908 295 S CB -0.102 63.081 63.200 -0.029 0.000 0.781 295 S HN 0.715 nan 8.310 nan 0.000 0.519 296 G N 0.403 109.178 108.800 -0.042 0.000 2.144 296 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.218 296 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.218 296 G C -0.046 174.817 174.900 -0.060 0.000 0.988 296 G CA 0.016 45.087 45.100 -0.048 0.000 0.659 296 G HN 0.548 nan 8.290 nan 0.000 0.522 297 V N 2.512 122.389 119.914 -0.062 0.000 2.530 297 V HA 0.440 4.557 4.120 -0.004 0.000 0.282 297 V C 1.562 177.599 176.094 -0.095 0.000 1.048 297 V CA -0.552 61.701 62.300 -0.077 0.000 0.997 297 V CB 1.249 33.029 31.823 -0.071 0.000 0.987 297 V HN 0.364 nan 8.190 nan 0.000 0.477 298 L N 4.421 125.573 121.223 -0.119 0.000 2.483 298 L HA 0.202 4.539 4.340 -0.004 0.000 0.277 298 L C -0.146 176.646 176.870 -0.130 0.000 1.248 298 L CA -0.011 54.752 54.840 -0.130 0.000 0.825 298 L CB 0.211 42.176 42.059 -0.158 0.000 1.096 298 L HN 0.480 nan 8.230 nan 0.000 0.512 299 L N 2.543 123.698 121.223 -0.113 0.000 2.381 299 L HA 0.548 4.886 4.340 -0.004 0.000 0.274 299 L C -1.154 175.661 176.870 -0.093 0.000 0.988 299 L CA 0.006 54.786 54.840 -0.100 0.000 0.824 299 L CB 1.471 43.486 42.059 -0.072 0.000 1.263 299 L HN 0.333 nan 8.230 nan 0.000 0.410 300 L N 5.279 126.442 121.223 -0.100 0.000 2.406 300 L HA 0.474 4.812 4.340 -0.004 0.000 0.270 300 L C -0.341 176.510 176.870 -0.032 0.000 0.982 300 L CA -0.612 54.189 54.840 -0.066 0.000 0.843 300 L CB 1.618 43.627 42.059 -0.084 0.000 1.225 300 L HN 0.564 nan 8.230 nan 0.000 0.412 301 D N 1.257 121.651 120.400 -0.010 0.000 2.306 301 D HA -0.030 4.608 4.640 -0.004 0.000 0.239 301 D C 0.544 176.869 176.300 0.041 0.000 1.105 301 D CA 0.941 54.946 54.000 0.009 0.000 0.950 301 D CB -0.110 40.694 40.800 0.005 0.000 1.036 301 D HN 0.620 nan 8.370 nan 0.000 0.428 302 N N -0.180 118.549 118.700 0.048 0.000 2.371 302 N HA -0.098 4.639 4.740 -0.004 0.000 0.243 302 N C 0.676 176.263 175.510 0.128 0.000 1.287 302 N CA -0.409 52.692 53.050 0.085 0.000 0.911 302 N CB 0.364 38.892 38.487 0.068 0.000 1.142 302 N HN 0.061 nan 8.380 nan 0.000 0.451 303 Y N 0.645 120.968 120.300 0.040 0.000 2.165 303 Y HA -0.229 4.318 4.550 -0.005 0.000 0.286 303 Y C 2.532 178.467 175.900 0.058 0.000 1.155 303 Y CA 1.966 60.099 58.100 0.054 0.000 1.164 303 Y CB -0.801 37.683 38.460 0.040 0.000 0.978 303 Y HN 0.709 nan 8.280 nan 0.000 0.513 304 S N -0.096 115.578 115.700 -0.043 0.000 2.365 304 S HA -0.245 4.223 4.470 -0.004 0.000 0.225 304 S C 1.843 176.371 174.600 -0.121 0.000 1.039 304 S CA 2.023 60.150 58.200 -0.123 0.000 1.033 304 S CB -0.587 62.606 63.200 -0.012 0.000 0.887 304 S HN 0.656 nan 8.310 nan 0.000 0.447 305 D N 0.637 121.008 120.400 -0.047 0.000 2.117 305 D HA -0.065 4.572 4.640 -0.004 0.000 0.198 305 D C 2.312 178.615 176.300 0.006 0.000 0.982 305 D CA 0.997 54.985 54.000 -0.020 0.000 0.828 305 D CB -0.288 40.509 40.800 -0.005 0.000 0.967 305 D HN 0.487 nan 8.370 nan 0.000 0.464 306 R N 0.366 120.881 120.500 0.025 0.000 2.082 306 R HA -0.124 4.214 4.340 -0.004 0.000 0.234 306 R C 2.418 178.758 176.300 0.066 0.000 1.136 306 R CA 0.791 56.992 56.100 0.168 0.000 0.935 306 R CB -0.576 29.859 30.300 0.224 0.000 0.842 306 R HN 0.106 nan 8.270 nan 0.000 0.430 307 I N 1.509 121.937 120.570 -0.236 0.000 2.264 307 I HA -0.290 3.878 4.170 -0.004 0.000 0.248 307 I C 2.413 178.442 176.117 -0.146 0.000 1.111 307 I CA 1.574 62.684 61.300 -0.317 0.000 1.382 307 I CB -0.352 37.195 38.000 -0.755 0.000 1.060 307 I HN 0.218 nan 8.210 nan 0.000 0.418 308 Q N -0.385 119.353 119.800 -0.104 0.000 2.124 308 Q HA -0.158 4.179 4.340 -0.004 0.000 0.202 308 Q C 2.162 178.189 176.000 0.046 0.000 0.977 308 Q CA 1.965 57.749 55.803 -0.033 0.000 0.850 308 Q CB 0.068 28.790 28.738 -0.025 0.000 0.901 308 Q HN 0.465 nan 8.270 nan 0.000 0.429 309 V N 0.821 120.802 119.914 0.111 0.000 2.548 309 V HA -0.225 3.892 4.120 -0.004 0.000 0.249 309 V C 2.189 178.405 176.094 0.203 0.000 1.055 309 V CA 1.123 63.568 62.300 0.242 0.000 1.065 309 V CB -0.376 31.657 31.823 0.350 0.000 0.681 309 V HN 0.364 nan 8.190 nan 0.000 0.462 310 L N -0.573 120.671 121.223 0.036 0.000 2.109 310 L HA -0.171 4.166 4.340 -0.004 0.000 0.207 310 L C 2.672 179.508 176.870 -0.057 0.000 1.086 310 L CA 1.413 56.193 54.840 -0.100 0.000 0.760 310 L CB -0.544 41.383 42.059 -0.220 0.000 0.910 310 L HN 0.362 nan 8.230 nan 0.000 0.437 311 Q N -0.163 119.619 119.800 -0.029 0.000 2.050 311 Q HA -0.167 4.171 4.340 -0.004 0.000 0.202 311 Q C 1.999 177.996 176.000 -0.004 0.000 0.980 311 Q CA 1.347 57.136 55.803 -0.024 0.000 0.840 311 Q CB -0.117 28.603 28.738 -0.030 0.000 0.898 311 Q HN 0.523 nan 8.270 nan 0.000 0.424 312 N N 0.526 119.242 118.700 0.027 0.000 2.216 312 N HA -0.122 4.615 4.740 -0.004 0.000 0.183 312 N C 1.801 177.193 175.510 -0.196 0.000 1.017 312 N CA 0.914 53.984 53.050 0.034 0.000 0.861 312 N CB -0.129 38.442 38.487 0.141 0.000 0.986 312 N HN 0.266 nan 8.380 nan 0.000 0.428 313 M N 1.012 120.465 119.600 -0.244 0.000 2.065 313 M HA -0.149 4.328 4.480 -0.004 0.000 0.259 313 M C 1.801 177.858 176.300 -0.405 0.000 1.069 313 M CA 1.526 56.467 55.300 -0.598 0.000 1.110 313 M CB 0.004 32.457 32.600 -0.246 0.000 1.328 313 M HN -0.144 nan 8.290 nan 0.000 0.405 314 V N -0.232 119.558 119.914 -0.206 0.000 2.515 314 V HA -0.259 3.858 4.120 -0.004 0.000 0.250 314 V C 2.363 178.373 176.094 -0.139 0.000 1.058 314 V CA 2.180 64.381 62.300 -0.164 0.000 1.064 314 V CB -1.250 30.504 31.823 -0.114 0.000 0.675 314 V HN 0.610 nan 8.190 nan 0.000 0.461 315 H N -0.363 118.586 119.070 -0.202 0.000 2.353 315 H HA -0.165 4.388 4.556 -0.004 0.000 0.300 315 H C 2.237 177.445 175.328 -0.200 0.000 1.090 315 H CA 2.131 58.092 56.048 -0.146 0.000 1.327 315 H CB -0.575 29.137 29.762 -0.084 0.000 1.383 315 H HN 0.408 nan 8.280 nan 0.000 0.508 316 C N 0.323 119.344 119.300 -0.465 0.000 2.446 316 C HA 0.040 4.497 4.460 -0.004 0.000 0.277 316 C C 3.110 177.983 174.990 -0.195 0.000 1.275 316 C CA 0.932 59.533 59.018 -0.696 0.000 1.727 316 C CB -1.297 25.582 27.740 -1.434 0.000 2.010 316 C HN 0.774 nan 8.230 nan 0.000 0.486 317 A N 0.558 123.278 122.820 -0.167 0.000 1.883 317 A HA -0.266 4.051 4.320 -0.004 0.000 0.217 317 A C 1.846 179.376 177.584 -0.090 0.000 1.186 317 A CA 2.436 54.460 52.037 -0.021 0.000 0.624 317 A CB -0.836 18.100 19.000 -0.108 0.000 0.822 317 A HN 0.577 nan 8.150 nan 0.000 0.444 318 D N -0.458 119.851 120.400 -0.152 0.000 2.144 318 D HA -0.078 4.559 4.640 -0.004 0.000 0.199 318 D C 1.087 177.408 176.300 0.034 0.000 0.984 318 D CA 0.891 54.841 54.000 -0.083 0.000 0.834 318 D CB -0.132 40.633 40.800 -0.059 0.000 0.955 318 D HN 0.383 nan 8.370 nan 0.000 0.465 319 L N 0.395 121.607 121.223 -0.019 0.000 2.978 319 L HA 0.219 4.556 4.340 -0.004 0.000 0.239 319 L C 1.083 178.078 176.870 0.208 0.000 1.293 319 L CA -0.048 54.825 54.840 0.055 0.000 1.085 319 L CB 0.180 42.169 42.059 -0.117 0.000 1.432 319 L HN 0.052 nan 8.230 nan 0.000 0.512 320 S N -3.543 112.261 115.700 0.174 0.000 2.540 320 S HA 0.028 4.496 4.470 -0.004 0.000 0.218 320 S C 1.146 175.705 174.600 -0.068 0.000 0.977 320 S CA -0.339 57.975 58.200 0.190 0.000 0.918 320 S CB -0.184 63.221 63.200 0.341 0.000 0.806 320 S HN 0.487 nan 8.310 nan 0.000 0.496 321 N N 3.089 121.722 118.700 -0.110 0.000 2.037 321 N HA -0.094 4.643 4.740 -0.004 0.000 0.196 321 N C -1.266 174.097 175.510 -0.244 0.000 1.034 321 N CA 1.735 54.726 53.050 -0.098 0.000 0.861 321 N CB -0.964 37.542 38.487 0.031 0.000 1.039 321 N HN 0.413 nan 8.380 nan 0.000 0.427 322 P HA -0.106 nan 4.420 nan 0.000 0.220 322 P C 1.097 178.006 177.300 -0.650 0.000 1.148 322 P CA 1.314 63.693 63.100 -1.202 0.000 0.803 322 P CB -0.131 31.175 31.700 -0.658 0.000 0.782 323 T N -4.536 109.775 114.554 -0.405 0.000 3.219 323 T HA 0.129 4.477 4.350 -0.004 0.000 0.249 323 T C 0.690 175.382 174.700 -0.014 0.000 1.099 323 T CA -0.072 61.851 62.100 -0.294 0.000 0.988 323 T CB -0.439 68.061 68.868 -0.612 0.000 0.999 323 T HN -0.117 nan 8.240 nan 0.000 0.550 324 K N 1.925 122.307 120.400 -0.032 0.000 2.118 324 K HA 0.438 4.755 4.320 -0.004 0.000 0.254 324 K C -2.907 173.749 176.600 0.092 0.000 0.961 324 K CA -2.656 53.663 56.287 0.053 0.000 0.876 324 K CB 1.064 33.589 32.500 0.042 0.000 1.077 324 K HN -0.022 nan 8.250 nan 0.000 0.440 325 P HA -0.139 nan 4.420 nan 0.000 0.259 325 P C 0.951 178.287 177.300 0.059 0.000 1.163 325 P CA 0.110 63.250 63.100 0.066 0.000 0.760 325 P CB 0.299 32.041 31.700 0.071 0.000 0.762 326 L N 4.799 126.021 121.223 -0.002 0.000 2.113 326 L HA -0.296 4.042 4.340 -0.004 0.000 0.221 326 L C 2.242 179.014 176.870 -0.164 0.000 1.084 326 L CA 2.118 56.894 54.840 -0.106 0.000 0.787 326 L CB -1.138 40.688 42.059 -0.389 0.000 0.893 326 L HN 0.513 nan 8.230 nan 0.000 0.440 327 Q N -1.099 118.604 119.800 -0.161 0.000 2.181 327 Q HA -0.211 4.127 4.340 -0.004 0.000 0.205 327 Q C 2.083 178.005 176.000 -0.130 0.000 0.980 327 Q CA 2.023 57.717 55.803 -0.180 0.000 0.862 327 Q CB -0.141 28.498 28.738 -0.165 0.000 0.905 327 Q HN 0.684 nan 8.270 nan 0.000 0.429 328 L N -0.658 120.566 121.223 0.001 0.000 2.130 328 L HA -0.088 4.250 4.340 -0.004 0.000 0.200 328 L C 2.524 179.498 176.870 0.174 0.000 1.075 328 L CA 0.785 55.678 54.840 0.089 0.000 0.768 328 L CB -0.812 41.374 42.059 0.211 0.000 0.933 328 L HN 0.226 nan 8.230 nan 0.000 0.451 329 Y N 1.674 122.081 120.300 0.178 0.000 2.139 329 Y HA -0.270 4.277 4.550 -0.005 0.000 0.282 329 Y C 2.726 178.765 175.900 0.232 0.000 1.179 329 Y CA 1.442 59.732 58.100 0.316 0.000 1.161 329 Y CB -0.415 38.179 38.460 0.225 0.000 0.970 329 Y HN 0.029 nan 8.280 nan 0.000 0.511 330 R N -0.008 120.486 120.500 -0.009 0.000 2.096 330 R HA -0.182 4.156 4.340 -0.004 0.000 0.235 330 R C 2.204 178.427 176.300 -0.129 0.000 1.127 330 R CA 1.750 57.764 56.100 -0.143 0.000 0.968 330 R CB -0.310 29.827 30.300 -0.270 0.000 0.861 330 R HN 0.589 nan 8.270 nan 0.000 0.440 331 Q N -1.102 118.543 119.800 -0.258 0.000 2.123 331 Q HA -0.156 4.182 4.340 -0.004 0.000 0.199 331 Q C 1.918 177.772 176.000 -0.243 0.000 0.966 331 Q CA 1.330 56.837 55.803 -0.492 0.000 0.845 331 Q CB -0.103 27.909 28.738 -1.210 0.000 0.907 331 Q HN 0.440 nan 8.270 nan 0.000 0.439 332 W N 0.672 122.052 121.300 0.134 0.000 2.355 332 W HA -0.170 4.488 4.660 -0.004 0.000 0.309 332 W C 2.479 179.082 176.519 0.140 0.000 1.206 332 W CA 1.073 58.587 57.345 0.282 0.000 1.284 332 W CB -0.379 29.326 29.460 0.409 0.000 1.145 332 W HN 0.071 nan 8.180 nan 0.000 0.502 333 T N 0.133 114.850 114.554 0.271 0.000 2.684 333 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 333 T C 1.100 175.768 174.700 -0.052 0.000 1.036 333 T CA 1.839 63.949 62.100 0.017 0.000 1.148 333 T CB -0.576 68.233 68.868 -0.099 0.000 0.863 333 T HN 0.107 nan 8.240 nan 0.000 0.436 334 D N 0.745 121.130 120.400 -0.025 0.000 2.144 334 D HA -0.042 4.595 4.640 -0.004 0.000 0.199 334 D C 2.385 178.656 176.300 -0.049 0.000 0.984 334 D CA 0.906 54.875 54.000 -0.053 0.000 0.834 334 D CB -0.180 40.578 40.800 -0.071 0.000 0.955 334 D HN 0.351 nan 8.370 nan 0.000 0.465 335 R N -0.036 120.480 120.500 0.027 0.000 2.066 335 R HA -0.061 4.276 4.340 -0.004 0.000 0.232 335 R C 2.324 178.663 176.300 0.064 0.000 1.131 335 R CA 0.469 56.632 56.100 0.104 0.000 0.955 335 R CB -0.273 30.184 30.300 0.262 0.000 0.851 335 R HN 0.100 nan 8.270 nan 0.000 0.432 336 I N 0.596 121.140 120.570 -0.044 0.000 2.226 336 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 336 I C 1.796 177.567 176.117 -0.577 0.000 1.100 336 I CA 1.557 62.565 61.300 -0.487 0.000 1.374 336 I CB -0.026 37.411 38.000 -0.938 0.000 1.057 336 I HN 0.112 nan 8.210 nan 0.000 0.413 337 M N -0.240 119.044 119.600 -0.527 0.000 2.159 337 M HA -0.195 4.282 4.480 -0.004 0.000 0.263 337 M C 2.216 178.159 176.300 -0.594 0.000 1.063 337 M CA 1.442 56.302 55.300 -0.733 0.000 1.110 337 M CB -1.554 30.643 32.600 -0.671 0.000 1.374 337 M HN 0.384 nan 8.290 nan 0.000 0.411 338 E N 0.270 120.334 120.200 -0.227 0.000 2.085 338 E HA -0.243 4.104 4.350 -0.004 0.000 0.194 338 E C 1.974 178.592 176.600 0.030 0.000 0.994 338 E CA 1.448 57.836 56.400 -0.020 0.000 0.801 338 E CB 0.045 29.758 29.700 0.023 0.000 0.743 338 E HN 0.593 nan 8.360 nan 0.000 0.453 339 E N -0.782 119.431 120.200 0.021 0.000 2.072 339 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 339 E C 1.872 178.588 176.600 0.193 0.000 0.985 339 E CA 0.769 57.239 56.400 0.117 0.000 0.801 339 E CB -0.064 29.736 29.700 0.166 0.000 0.750 339 E HN 0.212 nan 8.360 nan 0.000 0.452 340 F N 0.112 119.958 119.950 -0.172 0.000 2.134 340 F HA -0.154 4.371 4.527 -0.004 0.000 0.299 340 F C 2.036 177.826 175.800 -0.017 0.000 1.097 340 F CA 0.871 58.774 58.000 -0.161 0.000 1.264 340 F CB -0.700 38.125 39.000 -0.292 0.000 1.001 340 F HN 0.113 nan 8.300 nan 0.000 0.479 341 F N 0.013 120.044 119.950 0.134 0.000 2.186 341 F HA -0.095 4.430 4.527 -0.004 0.000 0.299 341 F C 2.541 178.341 175.800 -0.000 0.000 1.090 341 F CA 0.911 58.929 58.000 0.031 0.000 1.307 341 F CB -1.299 37.699 39.000 -0.003 0.000 1.019 341 F HN -0.078 nan 8.300 nan 0.000 0.489 342 R N 0.338 120.958 120.500 0.199 0.000 2.096 342 R HA -0.196 4.141 4.340 -0.004 0.000 0.235 342 R C 2.264 178.578 176.300 0.023 0.000 1.127 342 R CA 1.467 57.623 56.100 0.094 0.000 0.968 342 R CB -0.293 30.049 30.300 0.071 0.000 0.861 342 R HN 0.379 nan 8.270 nan 0.000 0.440 343 Q N -0.764 119.027 119.800 -0.015 0.000 2.079 343 Q HA -0.096 4.241 4.340 -0.004 0.000 0.200 343 Q C 1.863 177.835 176.000 -0.046 0.000 0.974 343 Q CA 1.642 57.358 55.803 -0.145 0.000 0.840 343 Q CB -0.185 28.410 28.738 -0.239 0.000 0.898 343 Q HN 0.474 nan 8.270 nan 0.000 0.430 344 G N 0.688 109.507 108.800 0.030 0.000 2.440 344 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.218 344 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.218 344 G C 0.927 175.860 174.900 0.056 0.000 1.154 344 G CA 1.085 46.221 45.100 0.060 0.000 0.767 344 G HN 0.383 nan 8.290 nan 0.000 0.552 345 D N 0.196 120.624 120.400 0.047 0.000 2.144 345 D HA -0.030 4.607 4.640 -0.004 0.000 0.200 345 D C 2.660 178.995 176.300 0.059 0.000 0.978 345 D CA 0.438 54.462 54.000 0.040 0.000 0.833 345 D CB -0.159 40.659 40.800 0.029 0.000 0.961 345 D HN 0.212 nan 8.370 nan 0.000 0.470 346 R N 0.720 121.255 120.500 0.058 0.000 2.066 346 R HA -0.066 4.271 4.340 -0.004 0.000 0.232 346 R C 2.160 178.568 176.300 0.179 0.000 1.131 346 R CA 0.878 57.040 56.100 0.103 0.000 0.955 346 R CB -0.288 30.039 30.300 0.045 0.000 0.851 346 R HN 0.372 nan 8.270 nan 0.000 0.432 347 E N 0.194 120.511 120.200 0.196 0.000 2.110 347 E HA -0.203 4.144 4.350 -0.004 0.000 0.193 347 E C 2.141 178.808 176.600 0.112 0.000 0.988 347 E CA 0.865 57.386 56.400 0.201 0.000 0.804 347 E CB -0.135 29.672 29.700 0.178 0.000 0.745 347 E HN 0.224 nan 8.360 nan 0.000 0.458 348 R N 1.258 121.811 120.500 0.089 0.000 2.081 348 R HA -0.165 4.172 4.340 -0.004 0.000 0.235 348 R C 1.978 178.315 176.300 0.062 0.000 1.131 348 R CA 1.460 57.601 56.100 0.069 0.000 0.960 348 R CB 0.033 30.375 30.300 0.070 0.000 0.856 348 R HN 0.169 nan 8.270 nan 0.000 0.436 349 E N -0.098 120.143 120.200 0.068 0.000 2.118 349 E HA -0.215 4.133 4.350 -0.004 0.000 0.195 349 E C 1.887 178.517 176.600 0.050 0.000 0.992 349 E CA 1.271 57.706 56.400 0.058 0.000 0.804 349 E CB 0.018 29.757 29.700 0.065 0.000 0.741 349 E HN 0.349 nan 8.360 nan 0.000 0.458 350 R N -0.769 119.767 120.500 0.060 0.000 2.310 350 R HA 0.085 4.422 4.340 -0.004 0.000 0.202 350 R C 1.147 177.459 176.300 0.021 0.000 0.933 350 R CA 0.467 56.589 56.100 0.037 0.000 1.054 350 R CB 0.556 30.878 30.300 0.037 0.000 0.985 350 R HN 0.227 nan 8.270 nan 0.000 0.489 351 G N 1.223 110.040 108.800 0.029 0.000 2.153 351 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.252 351 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.252 351 G C 0.166 175.075 174.900 0.015 0.000 0.994 351 G CA 0.199 45.311 45.100 0.019 0.000 0.698 351 G HN 0.176 nan 8.290 nan 0.000 0.521 352 M N 0.290 119.903 119.600 0.022 0.000 2.247 352 M HA 0.349 4.827 4.480 -0.004 0.000 0.326 352 M C 0.751 177.068 176.300 0.029 0.000 1.134 352 M CA -0.235 55.073 55.300 0.014 0.000 1.136 352 M CB 0.577 33.185 32.600 0.013 0.000 1.454 352 M HN 0.145 nan 8.290 nan 0.000 0.467 353 E N 1.721 121.933 120.200 0.021 0.000 2.376 353 E HA 0.145 4.493 4.350 -0.004 0.000 0.266 353 E C -0.813 175.810 176.600 0.038 0.000 1.009 353 E CA -0.088 56.328 56.400 0.025 0.000 0.902 353 E CB 0.516 30.226 29.700 0.016 0.000 0.972 353 E HN 0.444 nan 8.360 nan 0.000 0.439 354 I N 2.974 123.569 120.570 0.042 0.000 2.587 354 I HA -0.063 4.105 4.170 -0.004 0.000 0.284 354 I C 0.779 176.914 176.117 0.030 0.000 1.134 354 I CA 0.157 61.484 61.300 0.047 0.000 1.410 354 I CB 0.416 38.447 38.000 0.052 0.000 1.392 354 I HN 0.382 nan 8.210 nan 0.000 0.545 355 S N 7.519 123.228 115.700 0.015 0.000 2.576 355 S HA 0.100 4.567 4.470 -0.004 0.000 0.272 355 S C -2.084 172.501 174.600 -0.025 0.000 1.352 355 S CA -0.731 57.455 58.200 -0.023 0.000 1.021 355 S CB 0.093 63.244 63.200 -0.082 0.000 0.887 355 S HN 0.430 nan 8.310 nan 0.000 0.542 356 P HA 0.095 nan 4.420 nan 0.000 0.264 356 P C 0.133 177.448 177.300 0.024 0.000 1.193 356 P CA 0.574 63.675 63.100 0.002 0.000 0.763 356 P CB 0.003 31.702 31.700 -0.002 0.000 0.810 357 M N 0.016 119.670 119.600 0.089 0.000 2.818 357 M HA -0.245 4.233 4.480 -0.004 0.000 0.194 357 M C -0.031 176.422 176.300 0.255 0.000 0.586 357 M CA 0.479 55.882 55.300 0.171 0.000 0.664 357 M CB -2.674 30.038 32.600 0.188 0.000 2.418 357 M HN 0.344 nan 8.290 nan 0.000 0.517 358 C N -0.260 119.152 119.300 0.186 0.000 3.183 358 C HA 0.201 4.658 4.460 -0.004 0.000 0.285 358 C C 0.901 176.065 174.990 0.289 0.000 1.313 358 C CA -0.288 58.870 59.018 0.234 0.000 1.711 358 C CB -0.167 27.587 27.740 0.023 0.000 2.135 358 C HN 0.458 nan 8.230 nan 0.000 0.651 359 D N 1.725 122.251 120.400 0.210 0.000 2.428 359 D HA 0.090 4.728 4.640 -0.004 0.000 0.221 359 D C 1.221 177.414 176.300 -0.179 0.000 1.123 359 D CA -0.004 54.020 54.000 0.040 0.000 0.869 359 D CB 0.779 41.612 40.800 0.054 0.000 1.032 359 D HN 0.497 nan 8.370 nan 0.000 0.506 360 K N 2.938 122.952 120.400 -0.643 0.000 2.360 360 K HA -0.154 4.164 4.320 -0.004 0.000 0.201 360 K C 0.723 176.908 176.600 -0.693 0.000 1.046 360 K CA 1.012 56.518 56.287 -1.302 0.000 0.945 360 K CB 0.013 31.701 32.500 -1.353 0.000 0.750 360 K HN 0.405 nan 8.250 nan 0.000 0.464 361 H N 0.568 119.492 119.070 -0.243 0.000 2.544 361 H HA 0.161 4.714 4.556 -0.004 0.000 0.269 361 H C 0.168 175.448 175.328 -0.080 0.000 0.970 361 H CA 0.378 56.344 56.048 -0.136 0.000 1.219 361 H CB 0.369 30.078 29.762 -0.088 0.000 1.421 361 H HN 0.252 nan 8.280 nan 0.000 0.555 362 N N 0.879 119.597 118.700 0.030 0.000 2.679 362 N HA 0.319 5.056 4.740 -0.004 0.000 0.302 362 N C -0.481 175.066 175.510 0.062 0.000 1.941 362 N CA 0.002 53.080 53.050 0.048 0.000 0.875 362 N CB 1.434 39.956 38.487 0.057 0.000 1.278 362 N HN 0.115 nan 8.380 nan 0.000 0.490 363 A N 0.036 122.890 122.820 0.057 0.000 2.242 363 A HA 0.771 5.089 4.320 -0.004 0.000 0.304 363 A C 0.377 178.029 177.584 0.113 0.000 1.100 363 A CA -0.288 51.838 52.037 0.148 0.000 0.860 363 A CB 0.645 19.787 19.000 0.236 0.000 1.168 363 A HN 0.169 nan 8.150 nan 0.000 0.503 364 S N -0.498 115.276 115.700 0.124 0.000 2.584 364 S HA 0.124 4.591 4.470 -0.004 0.000 0.189 364 S C 0.737 175.377 174.600 0.066 0.000 0.869 364 S CA -0.066 58.183 58.200 0.080 0.000 1.097 364 S CB -0.012 63.224 63.200 0.060 0.000 1.677 364 S HN 0.542 nan 8.310 nan 0.000 0.460 365 V N 1.395 121.359 119.914 0.083 0.000 2.250 365 V HA -0.322 3.796 4.120 -0.004 0.000 0.253 365 V C 2.402 178.488 176.094 -0.014 0.000 1.065 365 V CA 2.368 64.684 62.300 0.026 0.000 1.039 365 V CB -0.601 31.269 31.823 0.079 0.000 0.647 365 V HN 0.498 nan 8.190 nan 0.000 0.446 366 E N 0.382 120.632 120.200 0.083 0.000 2.017 366 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 366 E C 2.201 178.841 176.600 0.068 0.000 0.997 366 E CA 1.367 57.853 56.400 0.145 0.000 0.804 366 E CB -0.408 29.396 29.700 0.174 0.000 0.757 366 E HN 0.613 nan 8.360 nan 0.000 0.448 367 K N 0.513 120.950 120.400 0.061 0.000 2.103 367 K HA -0.072 4.245 4.320 -0.004 0.000 0.207 367 K C 2.367 178.992 176.600 0.042 0.000 1.048 367 K CA 1.389 57.710 56.287 0.056 0.000 0.930 367 K CB -0.215 32.313 32.500 0.048 0.000 0.716 367 K HN -0.041 nan 8.250 nan 0.000 0.444 368 S N 1.196 116.905 115.700 0.015 0.000 2.348 368 S HA -0.147 4.321 4.470 -0.004 0.000 0.221 368 S C 1.976 176.588 174.600 0.020 0.000 1.033 368 S CA 1.067 59.267 58.200 0.001 0.000 1.010 368 S CB -0.166 63.010 63.200 -0.039 0.000 0.891 368 S HN 0.257 nan 8.310 nan 0.000 0.442 369 Q N 0.826 120.589 119.800 -0.062 0.000 2.061 369 Q HA -0.067 4.271 4.340 -0.004 0.000 0.204 369 Q C 2.467 178.549 176.000 0.135 0.000 0.984 369 Q CA 1.114 56.898 55.803 -0.032 0.000 0.846 369 Q CB -1.038 27.403 28.738 -0.494 0.000 0.902 369 Q HN 0.427 nan 8.270 nan 0.000 0.421 370 V N 0.331 120.313 119.914 0.113 0.000 2.332 370 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 370 V C 2.292 178.502 176.094 0.194 0.000 1.055 370 V CA 2.005 64.407 62.300 0.170 0.000 1.038 370 V CB -1.191 30.724 31.823 0.153 0.000 0.651 370 V HN 0.469 nan 8.190 nan 0.000 0.450 371 G N -1.104 107.802 108.800 0.176 0.000 2.408 371 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.217 371 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.217 371 G C 1.514 176.588 174.900 0.290 0.000 1.150 371 G CA 0.790 46.007 45.100 0.194 0.000 0.776 371 G HN 0.472 nan 8.290 nan 0.000 0.542 372 F N 1.636 121.637 119.950 0.086 0.000 2.171 372 F HA 0.041 4.565 4.527 -0.004 0.000 0.300 372 F C 2.357 178.243 175.800 0.144 0.000 1.090 372 F CA 0.708 58.760 58.000 0.087 0.000 1.293 372 F CB -0.242 38.773 39.000 0.023 0.000 1.013 372 F HN 0.116 nan 8.300 nan 0.000 0.486 373 I N 0.005 120.609 120.570 0.057 0.000 2.202 373 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 373 I C 2.037 178.204 176.117 0.083 0.000 1.091 373 I CA 1.455 62.739 61.300 -0.027 0.000 1.368 373 I CB -0.596 37.457 38.000 0.087 0.000 1.058 373 I HN 0.035 nan 8.210 nan 0.000 0.410 374 D N 0.247 120.746 120.400 0.165 0.000 2.144 374 D HA -0.172 4.466 4.640 -0.004 0.000 0.200 374 D C 1.918 178.255 176.300 0.063 0.000 0.978 374 D CA 1.685 55.750 54.000 0.108 0.000 0.833 374 D CB -0.137 40.747 40.800 0.139 0.000 0.961 374 D HN 0.379 nan 8.370 nan 0.000 0.470 375 Y N -0.369 119.977 120.300 0.076 0.000 2.497 375 Y HA 0.261 4.808 4.550 -0.004 0.000 0.265 375 Y C 2.110 178.083 175.900 0.123 0.000 1.111 375 Y CA 0.116 58.279 58.100 0.105 0.000 1.288 375 Y CB 0.491 39.023 38.460 0.120 0.000 1.082 375 Y HN -0.066 nan 8.280 nan 0.000 0.536 376 I N -2.824 117.853 120.570 0.179 0.000 3.746 376 I HA -0.056 4.112 4.170 -0.004 0.000 0.262 376 I C 1.709 177.784 176.117 -0.071 0.000 1.153 376 I CA 0.246 61.589 61.300 0.072 0.000 1.395 376 I CB -0.193 37.797 38.000 -0.018 0.000 1.589 376 I HN -0.259 nan 8.210 nan 0.000 0.441 377 V N 1.459 121.175 119.914 -0.330 0.000 2.261 377 V HA -0.303 3.814 4.120 -0.004 0.000 0.246 377 V C 2.482 178.626 176.094 0.084 0.000 1.047 377 V CA 2.265 64.441 62.300 -0.207 0.000 1.015 377 V CB -0.969 30.594 31.823 -0.433 0.000 0.642 377 V HN 0.479 nan 8.190 nan 0.000 0.446 378 H N 0.882 119.955 119.070 0.005 0.000 2.321 378 H HA -0.104 4.450 4.556 -0.004 0.000 0.300 378 H C 0.061 175.449 175.328 0.100 0.000 1.087 378 H CA 2.325 58.416 56.048 0.073 0.000 1.319 378 H CB -1.100 28.681 29.762 0.031 0.000 1.379 378 H HN 0.313 nan 8.280 nan 0.000 0.501 379 P HA -0.159 nan 4.420 nan 0.000 0.216 379 P C 1.908 179.268 177.300 0.101 0.000 1.150 379 P CA 1.000 64.199 63.100 0.164 0.000 0.843 379 P CB -0.148 31.641 31.700 0.149 0.000 0.787 380 L N -1.780 119.503 121.223 0.101 0.000 2.007 380 L HA -0.023 4.315 4.340 -0.004 0.000 0.205 380 L C 2.068 178.903 176.870 -0.058 0.000 1.073 380 L CA 1.733 56.589 54.840 0.027 0.000 0.744 380 L CB -1.543 40.508 42.059 -0.013 0.000 0.898 380 L HN -0.058 nan 8.230 nan 0.000 0.435 381 W N 0.510 121.772 121.300 -0.064 0.000 2.392 381 W HA -0.153 4.505 4.660 -0.004 0.000 0.279 381 W C 2.647 179.120 176.519 -0.076 0.000 1.225 381 W CA 1.539 58.842 57.345 -0.070 0.000 1.233 381 W CB -0.103 29.261 29.460 -0.160 0.000 1.122 381 W HN 0.349 nan 8.180 nan 0.000 0.561 382 E N -0.482 119.725 120.200 0.011 0.000 2.150 382 E HA -0.172 4.175 4.350 -0.004 0.000 0.193 382 E C 1.695 178.320 176.600 0.042 0.000 0.985 382 E CA 1.696 58.077 56.400 -0.031 0.000 0.814 382 E CB -0.050 29.610 29.700 -0.067 0.000 0.752 382 E HN 0.128 nan 8.360 nan 0.000 0.466 383 T N 0.706 115.290 114.554 0.051 0.000 2.812 383 T HA -0.136 4.211 4.350 -0.004 0.000 0.264 383 T C 1.233 175.959 174.700 0.045 0.000 1.042 383 T CA 0.931 63.055 62.100 0.040 0.000 1.140 383 T CB -0.385 68.506 68.868 0.038 0.000 0.870 383 T HN 0.429 nan 8.240 nan 0.000 0.445 384 W N 2.208 123.437 121.300 -0.119 0.000 2.381 384 W HA -0.047 4.610 4.660 -0.004 0.000 0.301 384 W C 2.341 178.823 176.519 -0.060 0.000 1.205 384 W CA 1.173 58.430 57.345 -0.147 0.000 1.285 384 W CB -0.447 28.804 29.460 -0.349 0.000 1.133 384 W HN 0.272 nan 8.180 nan 0.000 0.521 385 A N 0.118 122.992 122.820 0.090 0.000 2.067 385 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 385 A C 1.485 179.034 177.584 -0.058 0.000 1.158 385 A CA 2.016 54.057 52.037 0.006 0.000 0.661 385 A CB -0.937 18.111 19.000 0.080 0.000 0.801 385 A HN 0.313 nan 8.150 nan 0.000 0.452 386 D N -1.495 118.880 120.400 -0.042 0.000 2.347 386 D HA 0.027 4.665 4.640 -0.004 0.000 0.213 386 D C 1.477 177.722 176.300 -0.091 0.000 0.985 386 D CA 0.391 54.382 54.000 -0.015 0.000 0.879 386 D CB 0.108 40.906 40.800 -0.004 0.000 0.919 386 D HN 0.334 nan 8.370 nan 0.000 0.526 387 L N -0.364 120.723 121.223 -0.227 0.000 2.470 387 L HA 0.146 4.484 4.340 -0.004 0.000 0.219 387 L C 1.281 177.941 176.870 -0.350 0.000 1.071 387 L CA 0.540 55.195 54.840 -0.308 0.000 0.850 387 L CB 0.613 42.404 42.059 -0.448 0.000 1.040 387 L HN 0.036 nan 8.230 nan 0.000 0.475 388 V N -3.337 116.337 119.914 -0.401 0.000 3.176 388 V HA 0.273 4.391 4.120 -0.004 0.000 0.332 388 V C 0.783 176.804 176.094 -0.121 0.000 1.414 388 V CA -0.684 61.435 62.300 -0.301 0.000 1.133 388 V CB -1.295 30.283 31.823 -0.409 0.000 1.088 388 V HN 0.301 nan 8.190 nan 0.000 0.473 389 H N 4.602 123.570 119.070 -0.169 0.000 3.173 389 H HA 0.077 4.630 4.556 -0.004 0.000 0.311 389 H C -1.892 173.386 175.328 -0.084 0.000 0.972 389 H CA 0.118 56.103 56.048 -0.104 0.000 1.384 389 H CB 1.660 31.370 29.762 -0.086 0.000 1.349 389 H HN 0.362 nan 8.280 nan 0.000 0.582 390 P HA 0.119 nan 4.420 nan 0.000 0.262 390 P C 0.061 177.222 177.300 -0.230 0.000 1.651 390 P CA -0.259 62.537 63.100 -0.508 0.000 1.119 390 P CB 0.347 31.747 31.700 -0.501 0.000 1.552 391 D N 1.642 121.964 120.400 -0.129 0.000 2.228 391 D HA -0.129 4.508 4.640 -0.004 0.000 0.203 391 D C 1.425 177.676 176.300 -0.082 0.000 0.988 391 D CA 1.408 55.358 54.000 -0.084 0.000 0.864 391 D CB -0.281 40.487 40.800 -0.053 0.000 0.928 391 D HN 0.249 nan 8.370 nan 0.000 0.469 392 A N -0.009 122.763 122.820 -0.081 0.000 2.827 392 A HA 0.208 4.525 4.320 -0.004 0.000 0.300 392 A C 1.486 179.006 177.584 -0.107 0.000 1.237 392 A CA -0.331 51.670 52.037 -0.059 0.000 0.964 392 A CB 0.320 19.404 19.000 0.141 0.000 1.143 392 A HN -0.079 nan 8.150 nan 0.000 0.554 393 Q N 0.817 120.534 119.800 -0.138 0.000 2.046 393 Q HA -0.145 4.193 4.340 -0.004 0.000 0.200 393 Q C 1.013 176.946 176.000 -0.113 0.000 0.975 393 Q CA 2.295 58.021 55.803 -0.128 0.000 0.836 393 Q CB -0.106 28.551 28.738 -0.135 0.000 0.896 393 Q HN 0.609 nan 8.270 nan 0.000 0.428 394 D N -0.283 120.045 120.400 -0.121 0.000 2.218 394 D HA -0.116 4.522 4.640 -0.004 0.000 0.204 394 D C 1.823 178.027 176.300 -0.160 0.000 0.976 394 D CA 0.979 54.913 54.000 -0.111 0.000 0.853 394 D CB 0.022 40.766 40.800 -0.093 0.000 0.939 394 D HN 0.388 nan 8.370 nan 0.000 0.481 395 I N 0.496 120.908 120.570 -0.262 0.000 2.233 395 I HA -0.195 3.973 4.170 -0.004 0.000 0.243 395 I C 2.473 178.407 176.117 -0.305 0.000 1.093 395 I CA 0.576 61.630 61.300 -0.411 0.000 1.380 395 I CB -0.101 37.498 38.000 -0.668 0.000 1.067 395 I HN -0.051 nan 8.210 nan 0.000 0.413 396 L N 0.358 121.467 121.223 -0.190 0.000 2.141 396 L HA -0.215 4.122 4.340 -0.004 0.000 0.209 396 L C 2.127 178.963 176.870 -0.057 0.000 1.094 396 L CA 1.175 55.944 54.840 -0.117 0.000 0.763 396 L CB -0.572 41.450 42.059 -0.061 0.000 0.908 396 L HN 0.299 nan 8.230 nan 0.000 0.437 397 D N -0.752 119.614 120.400 -0.056 0.000 2.117 397 D HA -0.135 4.502 4.640 -0.004 0.000 0.198 397 D C 2.115 178.411 176.300 -0.007 0.000 0.982 397 D CA 1.660 55.651 54.000 -0.016 0.000 0.828 397 D CB -0.225 40.563 40.800 -0.019 0.000 0.967 397 D HN 0.252 nan 8.370 nan 0.000 0.464 398 T N 1.700 116.231 114.554 -0.037 0.000 2.788 398 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 398 T C 1.936 176.629 174.700 -0.011 0.000 1.044 398 T CA 0.454 62.545 62.100 -0.014 0.000 1.139 398 T CB -0.291 68.566 68.868 -0.018 0.000 0.867 398 T HN 0.010 nan 8.240 nan 0.000 0.454 399 L N 1.617 122.800 121.223 -0.066 0.000 1.961 399 L HA -0.072 4.265 4.340 -0.004 0.000 0.210 399 L C 2.317 179.226 176.870 0.065 0.000 1.072 399 L CA 1.875 56.681 54.840 -0.057 0.000 0.749 399 L CB -0.839 41.146 42.059 -0.124 0.000 0.889 399 L HN 0.225 nan 8.230 nan 0.000 0.432 400 E N -0.631 119.627 120.200 0.096 0.000 2.219 400 E HA -0.262 4.085 4.350 -0.004 0.000 0.198 400 E C 1.695 178.365 176.600 0.117 0.000 0.998 400 E CA 1.434 57.907 56.400 0.123 0.000 0.818 400 E CB -0.141 29.628 29.700 0.116 0.000 0.741 400 E HN 0.602 nan 8.360 nan 0.000 0.477 401 D N 0.034 120.499 120.400 0.107 0.000 2.091 401 D HA -0.073 4.564 4.640 -0.004 0.000 0.199 401 D C 1.643 178.066 176.300 0.204 0.000 0.980 401 D CA 0.688 54.765 54.000 0.129 0.000 0.831 401 D CB -0.141 40.716 40.800 0.095 0.000 0.987 401 D HN 0.050 nan 8.370 nan 0.000 0.460 402 N N 0.670 119.503 118.700 0.222 0.000 2.223 402 N HA -0.150 4.587 4.740 -0.004 0.000 0.185 402 N C 1.772 177.566 175.510 0.474 0.000 1.016 402 N CA 0.429 53.706 53.050 0.378 0.000 0.863 402 N CB -0.125 38.618 38.487 0.428 0.000 0.983 402 N HN 0.081 nan 8.380 nan 0.000 0.429 403 R N 1.676 122.375 120.500 0.332 0.000 2.103 403 R HA -0.121 4.216 4.340 -0.004 0.000 0.242 403 R C 1.223 177.689 176.300 0.277 0.000 1.142 403 R CA 1.303 57.581 56.100 0.297 0.000 0.960 403 R CB -0.058 30.352 30.300 0.184 0.000 0.858 403 R HN 0.238 nan 8.270 nan 0.000 0.439 404 E N -1.134 119.206 120.200 0.234 0.000 2.112 404 E HA -0.162 4.185 4.350 -0.004 0.000 0.190 404 E C 1.661 178.372 176.600 0.186 0.000 0.979 404 E CA 0.644 57.150 56.400 0.176 0.000 0.814 404 E CB -0.620 29.161 29.700 0.135 0.000 0.762 404 E HN 0.383 nan 8.360 nan 0.000 0.460 405 W N 0.989 122.337 121.300 0.081 0.000 2.332 405 W HA -0.271 4.386 4.660 -0.004 0.000 0.321 405 W C 2.064 178.570 176.519 -0.021 0.000 1.219 405 W CA 1.754 59.100 57.345 0.002 0.000 1.277 405 W CB -0.691 28.743 29.460 -0.044 0.000 1.161 405 W HN 0.048 nan 8.180 nan 0.000 0.476 406 Y N 0.638 121.135 120.300 0.327 0.000 2.207 406 Y HA -0.322 4.226 4.550 -0.004 0.000 0.287 406 Y C 2.686 178.574 175.900 -0.019 0.000 1.156 406 Y CA 2.347 60.529 58.100 0.136 0.000 1.182 406 Y CB -1.257 37.353 38.460 0.250 0.000 0.979 406 Y HN 0.089 nan 8.280 nan 0.000 0.521 407 Q N 0.622 120.533 119.800 0.185 0.000 2.002 407 Q HA -0.191 4.146 4.340 -0.004 0.000 0.204 407 Q C 2.293 178.287 176.000 -0.011 0.000 0.988 407 Q CA 2.601 58.459 55.803 0.092 0.000 0.843 407 Q CB -0.789 28.007 28.738 0.096 0.000 0.908 407 Q HN 0.402 nan 8.270 nan 0.000 0.420 408 S N -1.749 113.903 115.700 -0.079 0.000 2.584 408 S HA -0.060 4.408 4.470 -0.004 0.000 0.240 408 S C 1.331 175.798 174.600 -0.222 0.000 0.975 408 S CA 1.107 59.223 58.200 -0.139 0.000 0.949 408 S CB -0.403 62.699 63.200 -0.163 0.000 0.761 408 S HN 0.406 nan 8.310 nan 0.000 0.536 409 T N 1.674 116.072 114.554 -0.260 0.000 3.060 409 T HA 0.365 4.712 4.350 -0.004 0.000 0.249 409 T C 0.524 175.153 174.700 -0.117 0.000 1.079 409 T CA -0.216 61.708 62.100 -0.293 0.000 1.013 409 T CB -0.236 68.361 68.868 -0.452 0.000 0.975 409 T HN 0.437 nan 8.240 nan 0.000 0.518 410 I N 4.845 125.382 120.570 -0.055 0.000 2.494 410 I HA 0.113 4.280 4.170 -0.004 0.000 0.289 410 I C -1.365 174.739 176.117 -0.022 0.000 1.106 410 I CA -1.745 59.549 61.300 -0.010 0.000 1.369 410 I CB 0.463 38.472 38.000 0.015 0.000 1.410 410 I HN 0.084 nan 8.210 nan 0.000 0.523 411 P HA 0.144 nan 4.420 nan 0.000 0.285 411 P C -0.802 176.494 177.300 -0.007 0.000 1.282 411 P CA -0.113 62.978 63.100 -0.016 0.000 0.778 411 P CB 0.837 32.533 31.700 -0.008 0.000 1.222 412 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 412 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 412 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 412 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481