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 3m9x_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIGMAIDDL RLERWQKDRD IFVKKAESLG AKVFVQSANG NEETQMSQIE DATA SEQUENCE NMINRGVDVL VIIPYNGQVL SNVVKEAKQE GIKVLAYDRM INDADIDFYI DATA SEQUENCE SFDNEKVGEL QAKALVDIVP QGNYFLMGGS PVDNNAKLFR AGQMKVLKPY DATA SEQUENCE VDSGKIKVVG DQWVDGWLPE NALKIMENAL TANNNKIDAV VASNDATAGG DATA SEQUENCE AIQALSAQGL SGKVAISGQD ADLAGIKRIA AGTQTMTVYK PITLLANTAA DATA SEQUENCE EIAVELGNGQ EPKADTTLNN GLKDVPSRLL TPIDVNKNNI KDTVIKDGFH DATA SEQUENCE KESEL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.103 176.094 0.015 0.000 1.182 3 V CA 0.000 62.301 62.300 0.002 0.000 1.235 3 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 4 K N 5.034 125.447 120.400 0.021 0.000 2.248 4 K HA 0.649 4.959 4.320 -0.016 0.000 0.281 4 K C -0.862 175.774 176.600 0.061 0.000 1.054 4 K CA -0.311 55.999 56.287 0.037 0.000 0.903 4 K CB 1.682 34.195 32.500 0.022 0.000 1.077 4 K HN 0.506 nan 8.250 nan 0.000 0.474 5 I N 1.469 122.096 120.570 0.094 0.000 2.354 5 I HA 0.229 4.389 4.170 -0.016 0.000 0.292 5 I C 0.616 176.820 176.117 0.145 0.000 0.989 5 I CA -0.638 60.738 61.300 0.127 0.000 1.188 5 I CB 1.927 40.044 38.000 0.196 0.000 1.342 5 I HN 0.563 nan 8.210 nan 0.000 0.457 6 G N 6.461 115.333 108.800 0.120 0.000 2.335 6 G HA2 0.583 4.533 3.960 -0.016 0.000 0.316 6 G HA3 0.583 4.533 3.960 -0.016 0.000 0.316 6 G C -0.764 174.152 174.900 0.026 0.000 1.129 6 G CA -0.547 44.634 45.100 0.135 0.000 0.899 6 G HN 0.582 nan 8.290 nan 0.000 0.448 7 M N 3.612 123.185 119.600 -0.045 0.000 2.072 7 M HA 0.624 5.094 4.480 -0.016 0.000 0.331 7 M C -0.193 175.993 176.300 -0.189 0.000 1.004 7 M CA -0.731 54.453 55.300 -0.193 0.000 0.952 7 M CB 1.350 33.752 32.600 -0.331 0.000 1.511 7 M HN 0.470 nan 8.290 nan 0.000 0.422 8 A N 7.439 130.159 122.820 -0.166 0.000 2.412 8 A HA 0.566 4.876 4.320 -0.016 0.000 0.334 8 A C -0.611 176.862 177.584 -0.185 0.000 1.419 8 A CA -0.614 51.343 52.037 -0.134 0.000 0.930 8 A CB -0.154 18.808 19.000 -0.065 0.000 1.149 8 A HN 0.921 nan 8.150 nan 0.000 0.515 9 I N 2.734 123.177 120.570 -0.212 0.000 2.395 9 I HA 0.112 4.272 4.170 -0.016 0.000 0.289 9 I C 1.168 177.203 176.117 -0.137 0.000 1.023 9 I CA -0.568 60.580 61.300 -0.254 0.000 1.350 9 I CB 1.413 39.275 38.000 -0.230 0.000 1.409 9 I HN 0.838 nan 8.210 nan 0.000 0.507 10 D N 4.098 124.435 120.400 -0.106 0.000 2.117 10 D HA -0.169 4.461 4.640 -0.016 0.000 0.197 10 D C 0.264 176.570 176.300 0.009 0.000 0.987 10 D CA 1.374 55.384 54.000 0.017 0.000 0.829 10 D CB 0.123 41.034 40.800 0.185 0.000 0.961 10 D HN 0.389 nan 8.370 nan 0.000 0.460 11 D N -0.706 119.764 120.400 0.116 0.000 2.365 11 D HA 0.243 4.873 4.640 -0.016 0.000 0.235 11 D C 0.007 176.433 176.300 0.209 0.000 1.368 11 D CA -0.376 53.702 54.000 0.129 0.000 1.001 11 D CB 0.993 41.888 40.800 0.158 0.000 1.364 11 D HN 0.020 nan 8.370 nan 0.000 0.577 12 L N 2.935 124.213 121.223 0.093 0.000 2.700 12 L HA 0.174 4.504 4.340 -0.016 0.000 0.234 12 L C 2.284 179.178 176.870 0.040 0.000 1.156 12 L CA -0.048 54.843 54.840 0.085 0.000 0.946 12 L CB 0.264 42.344 42.059 0.036 0.000 1.216 12 L HN 0.212 nan 8.230 nan 0.000 0.493 13 R N -0.545 119.969 120.500 0.024 0.000 2.236 13 R HA 0.051 4.381 4.340 -0.016 0.000 0.208 13 R C 0.323 176.625 176.300 0.002 0.000 1.036 13 R CA 0.336 56.438 56.100 0.004 0.000 1.001 13 R CB -0.222 30.072 30.300 -0.011 0.000 0.896 13 R HN 0.152 nan 8.270 nan 0.000 0.464 14 L N 0.316 121.543 121.223 0.006 0.000 2.376 14 L HA 0.248 4.579 4.340 -0.016 0.000 0.267 14 L C 1.455 178.311 176.870 -0.022 0.000 1.035 14 L CA -0.485 54.345 54.840 -0.017 0.000 0.800 14 L CB 1.016 43.054 42.059 -0.035 0.000 1.290 14 L HN -0.171 nan 8.230 nan 0.000 0.462 15 E N -0.218 119.958 120.200 -0.041 0.000 2.265 15 E HA -0.142 4.198 4.350 -0.016 0.000 0.196 15 E C 2.018 178.572 176.600 -0.077 0.000 0.996 15 E CA 1.039 57.415 56.400 -0.041 0.000 0.832 15 E CB 0.030 29.703 29.700 -0.045 0.000 0.756 15 E HN 0.403 nan 8.360 nan 0.000 0.491 16 R N -0.850 119.542 120.500 -0.181 0.000 2.196 16 R HA -0.216 4.114 4.340 -0.016 0.000 0.244 16 R C 1.039 177.064 176.300 -0.458 0.000 1.121 16 R CA 2.413 58.236 56.100 -0.462 0.000 0.930 16 R CB -0.458 29.401 30.300 -0.736 0.000 0.890 16 R HN 0.379 nan 8.270 nan 0.000 0.435 17 W N -1.264 120.068 121.300 0.053 0.000 3.008 17 W HA 0.219 4.870 4.660 -0.016 0.000 0.355 17 W C 1.860 178.385 176.519 0.011 0.000 1.095 17 W CA -0.722 56.648 57.345 0.041 0.000 1.738 17 W CB 0.580 30.044 29.460 0.006 0.000 1.091 17 W HN 0.224 nan 8.180 nan 0.000 0.574 18 Q N 0.559 120.470 119.800 0.186 0.000 2.187 18 Q HA -0.115 4.215 4.340 -0.016 0.000 0.199 18 Q C 2.249 178.318 176.000 0.114 0.000 0.957 18 Q CA 0.807 56.680 55.803 0.117 0.000 0.857 18 Q CB 0.058 28.836 28.738 0.067 0.000 0.929 18 Q HN 0.002 nan 8.270 nan 0.000 0.453 19 K N 0.894 121.373 120.400 0.133 0.000 2.103 19 K HA -0.112 4.198 4.320 -0.016 0.000 0.204 19 K C 1.320 178.022 176.600 0.170 0.000 1.052 19 K CA 1.268 57.639 56.287 0.139 0.000 0.945 19 K CB -0.017 32.575 32.500 0.153 0.000 0.722 19 K HN 0.218 nan 8.250 nan 0.000 0.443 20 D N 0.087 120.622 120.400 0.225 0.000 2.097 20 D HA -0.158 4.472 4.640 -0.016 0.000 0.195 20 D C 1.979 178.344 176.300 0.109 0.000 0.989 20 D CA 1.087 55.228 54.000 0.235 0.000 0.827 20 D CB -0.086 40.922 40.800 0.348 0.000 0.966 20 D HN 0.142 nan 8.370 nan 0.000 0.456 21 R N 0.802 121.334 120.500 0.054 0.000 2.097 21 R HA -0.187 4.143 4.340 -0.016 0.000 0.236 21 R C 1.209 177.568 176.300 0.099 0.000 1.135 21 R CA 1.965 58.073 56.100 0.014 0.000 0.934 21 R CB -0.225 30.069 30.300 -0.009 0.000 0.846 21 R HN 0.127 nan 8.270 nan 0.000 0.431 22 D N 0.278 120.732 120.400 0.090 0.000 2.144 22 D HA -0.140 4.490 4.640 -0.016 0.000 0.199 22 D C 2.032 178.388 176.300 0.092 0.000 0.984 22 D CA 1.350 55.398 54.000 0.080 0.000 0.834 22 D CB -0.176 40.663 40.800 0.065 0.000 0.955 22 D HN 0.386 nan 8.370 nan 0.000 0.465 23 I N -0.039 120.602 120.570 0.118 0.000 2.286 23 I HA -0.186 3.974 4.170 -0.016 0.000 0.245 23 I C 2.224 178.401 176.117 0.101 0.000 1.104 23 I CA 0.469 61.832 61.300 0.105 0.000 1.397 23 I CB -0.185 37.889 38.000 0.125 0.000 1.072 23 I HN -0.137 nan 8.210 nan 0.000 0.417 24 F N 1.175 121.133 119.950 0.014 0.000 2.095 24 F HA -0.237 4.280 4.527 -0.017 0.000 0.298 24 F C 2.378 178.166 175.800 -0.019 0.000 1.104 24 F CA 1.697 59.691 58.000 -0.011 0.000 1.232 24 F CB -0.211 38.746 39.000 -0.070 0.000 0.987 24 F HN -0.236 nan 8.300 nan 0.000 0.475 25 V N 0.729 120.760 119.914 0.196 0.000 2.261 25 V HA -0.334 3.776 4.120 -0.016 0.000 0.246 25 V C 2.404 178.491 176.094 -0.012 0.000 1.047 25 V CA 2.412 64.774 62.300 0.104 0.000 1.015 25 V CB -0.755 31.130 31.823 0.103 0.000 0.642 25 V HN 0.348 nan 8.190 nan 0.000 0.446 26 K N 0.252 120.651 120.400 -0.002 0.000 2.211 26 K HA -0.227 4.083 4.320 -0.016 0.000 0.203 26 K C 2.110 178.676 176.600 -0.058 0.000 1.050 26 K CA 1.579 57.855 56.287 -0.018 0.000 0.945 26 K CB -0.056 32.447 32.500 0.004 0.000 0.732 26 K HN 0.283 nan 8.250 nan 0.000 0.451 27 K N 0.492 120.831 120.400 -0.101 0.000 2.116 27 K HA 0.081 4.391 4.320 -0.016 0.000 0.203 27 K C 1.700 178.178 176.600 -0.205 0.000 1.052 27 K CA 1.188 57.391 56.287 -0.141 0.000 0.952 27 K CB -0.210 32.203 32.500 -0.145 0.000 0.729 27 K HN 0.216 nan 8.250 nan 0.000 0.446 28 A N 1.019 123.650 122.820 -0.314 0.000 1.855 28 A HA -0.151 4.160 4.320 -0.016 0.000 0.215 28 A C 1.935 179.429 177.584 -0.149 0.000 1.191 28 A CA 1.737 53.586 52.037 -0.314 0.000 0.613 28 A CB -0.702 18.033 19.000 -0.441 0.000 0.829 28 A HN 0.473 nan 8.150 nan 0.000 0.442 29 E N 0.152 120.294 120.200 -0.097 0.000 2.086 29 E HA -0.272 4.069 4.350 -0.016 0.000 0.205 29 E C 2.282 178.853 176.600 -0.049 0.000 1.027 29 E CA 1.968 58.338 56.400 -0.049 0.000 0.830 29 E CB -0.318 29.367 29.700 -0.025 0.000 0.751 29 E HN 0.754 nan 8.360 nan 0.000 0.456 30 S N 0.580 116.246 115.700 -0.057 0.000 2.440 30 S HA -0.117 4.343 4.470 -0.016 0.000 0.238 30 S C 1.809 176.378 174.600 -0.053 0.000 1.010 30 S CA 0.782 58.953 58.200 -0.047 0.000 0.972 30 S CB -0.193 62.980 63.200 -0.045 0.000 0.774 30 S HN 0.221 nan 8.310 nan 0.000 0.501 31 L N 0.857 122.037 121.223 -0.072 0.000 2.591 31 L HA 0.292 4.622 4.340 -0.016 0.000 0.228 31 L C 1.410 178.248 176.870 -0.053 0.000 1.133 31 L CA 0.306 55.106 54.840 -0.068 0.000 0.880 31 L CB -0.544 41.459 42.059 -0.093 0.000 1.033 31 L HN 0.627 nan 8.230 nan 0.000 0.450 32 G N 0.882 109.656 108.800 -0.045 0.000 2.370 32 G HA2 -0.054 3.896 3.960 -0.016 0.000 0.268 32 G HA3 -0.054 3.896 3.960 -0.016 0.000 0.268 32 G C -0.124 174.760 174.900 -0.028 0.000 1.122 32 G CA 0.043 45.125 45.100 -0.031 0.000 0.963 32 G HN 0.493 nan 8.290 nan 0.000 0.500 33 A N -0.286 122.516 122.820 -0.030 0.000 2.475 33 A HA 0.874 5.184 4.320 -0.016 0.000 0.301 33 A C -0.165 177.420 177.584 0.002 0.000 1.059 33 A CA -0.601 51.426 52.037 -0.017 0.000 0.710 33 A CB 1.527 20.509 19.000 -0.030 0.000 1.288 33 A HN 0.471 nan 8.150 nan 0.000 0.408 34 K N 0.859 121.274 120.400 0.025 0.000 2.156 34 K HA 0.635 4.945 4.320 -0.016 0.000 0.271 34 K C -1.368 175.282 176.600 0.085 0.000 0.995 34 K CA -0.342 55.973 56.287 0.048 0.000 0.890 34 K CB 1.437 33.964 32.500 0.045 0.000 1.073 34 K HN 0.444 nan 8.250 nan 0.000 0.454 35 V N 5.166 125.145 119.914 0.108 0.000 2.444 35 V HA 0.356 4.466 4.120 -0.016 0.000 0.294 35 V C -1.010 175.195 176.094 0.185 0.000 1.022 35 V CA -0.872 61.519 62.300 0.151 0.000 0.850 35 V CB 1.134 33.057 31.823 0.168 0.000 0.992 35 V HN 0.628 nan 8.190 nan 0.000 0.426 36 F N 5.876 125.845 119.950 0.031 0.000 2.444 36 F HA 0.789 5.307 4.527 -0.016 0.000 0.342 36 F C -0.517 175.281 175.800 -0.004 0.000 1.121 36 F CA -0.540 57.467 58.000 0.011 0.000 0.997 36 F CB 1.596 40.599 39.000 0.005 0.000 1.130 36 F HN 0.266 nan 8.300 nan 0.000 0.454 37 V N 6.184 125.713 119.914 -0.642 0.000 2.540 37 V HA 0.501 4.611 4.120 -0.016 0.000 0.302 37 V C -0.709 174.995 176.094 -0.650 0.000 1.035 37 V CA -0.646 61.370 62.300 -0.472 0.000 0.873 37 V CB 1.693 33.357 31.823 -0.266 0.000 0.992 37 V HN 0.774 nan 8.190 nan 0.000 0.428 38 Q N 1.566 121.115 119.800 -0.419 0.000 2.451 38 Q HA 0.702 5.032 4.340 -0.016 0.000 0.281 38 Q C -0.910 174.986 176.000 -0.173 0.000 1.099 38 Q CA -0.639 54.991 55.803 -0.289 0.000 0.806 38 Q CB 2.699 31.320 28.738 -0.195 0.000 1.419 38 Q HN 0.753 nan 8.270 nan 0.000 0.427 39 S N -0.500 115.128 115.700 -0.120 0.000 2.521 39 S HA 0.616 5.077 4.470 -0.016 0.000 0.295 39 S C -0.320 174.242 174.600 -0.064 0.000 1.098 39 S CA -0.202 57.948 58.200 -0.083 0.000 0.999 39 S CB 1.613 64.777 63.200 -0.059 0.000 1.034 39 S HN 0.701 nan 8.310 nan 0.000 0.483 40 A N 3.397 126.182 122.820 -0.059 0.000 2.278 40 A HA 0.281 4.591 4.320 -0.016 0.000 0.212 40 A C 0.647 178.181 177.584 -0.083 0.000 1.213 40 A CA -0.173 51.830 52.037 -0.057 0.000 0.840 40 A CB -0.774 18.199 19.000 -0.045 0.000 0.866 40 A HN 0.985 nan 8.150 nan 0.000 0.489 41 N N -0.503 118.149 118.700 -0.079 0.000 2.669 41 N HA -0.227 4.503 4.740 -0.016 0.000 0.266 41 N C 1.045 176.458 175.510 -0.162 0.000 1.024 41 N CA 1.415 54.412 53.050 -0.088 0.000 0.766 41 N CB -1.551 36.901 38.487 -0.059 0.000 0.898 41 N HN 1.202 nan 8.380 nan 0.000 0.548 42 G N -0.565 108.074 108.800 -0.269 0.000 2.205 42 G HA2 -0.393 3.557 3.960 -0.016 0.000 0.269 42 G HA3 -0.393 3.557 3.960 -0.016 0.000 0.269 42 G C 0.153 174.596 174.900 -0.762 0.000 0.977 42 G CA 0.748 45.472 45.100 -0.627 0.000 0.652 42 G HN 0.690 nan 8.290 nan 0.000 0.539 43 N N 0.371 118.880 118.700 -0.319 0.000 2.438 43 N HA 0.342 5.072 4.740 -0.016 0.000 0.282 43 N C 1.130 176.642 175.510 0.004 0.000 1.037 43 N CA -0.124 52.853 53.050 -0.122 0.000 0.942 43 N CB 1.056 39.509 38.487 -0.057 0.000 1.136 43 N HN 0.350 nan 8.380 nan 0.000 0.481 44 E N 1.877 122.158 120.200 0.136 0.000 2.208 44 E HA -0.118 4.222 4.350 -0.016 0.000 0.193 44 E C 0.663 177.311 176.600 0.080 0.000 0.988 44 E CA 1.221 57.718 56.400 0.162 0.000 0.828 44 E CB 0.359 30.175 29.700 0.193 0.000 0.763 44 E HN 0.674 nan 8.360 nan 0.000 0.478 45 E N -0.664 119.569 120.200 0.055 0.000 2.190 45 E HA -0.034 4.306 4.350 -0.016 0.000 0.191 45 E C 1.865 178.480 176.600 0.025 0.000 0.978 45 E CA 1.037 57.458 56.400 0.036 0.000 0.839 45 E CB 0.243 29.961 29.700 0.031 0.000 0.787 45 E HN 0.100 nan 8.360 nan 0.000 0.473 46 T N 1.119 115.683 114.554 0.016 0.000 2.720 46 T HA -0.275 4.065 4.350 -0.016 0.000 0.268 46 T C 1.903 176.609 174.700 0.011 0.000 1.037 46 T CA 1.597 63.700 62.100 0.006 0.000 1.144 46 T CB -0.212 68.649 68.868 -0.012 0.000 0.864 46 T HN 0.155 nan 8.240 nan 0.000 0.444 47 Q N 0.063 119.872 119.800 0.015 0.000 2.084 47 Q HA -0.065 4.265 4.340 -0.016 0.000 0.202 47 Q C 2.318 178.331 176.000 0.022 0.000 0.978 47 Q CA 1.343 57.156 55.803 0.017 0.000 0.844 47 Q CB -0.247 28.511 28.738 0.032 0.000 0.898 47 Q HN 0.399 nan 8.270 nan 0.000 0.426 48 M N -0.414 119.202 119.600 0.028 0.000 2.144 48 M HA -0.197 4.273 4.480 -0.016 0.000 0.260 48 M C 1.984 178.298 176.300 0.024 0.000 1.067 48 M CA 1.693 57.008 55.300 0.025 0.000 1.095 48 M CB 0.108 32.723 32.600 0.026 0.000 1.365 48 M HN 0.128 nan 8.290 nan 0.000 0.406 49 S N -0.556 115.158 115.700 0.024 0.000 2.362 49 S HA -0.112 4.349 4.470 -0.016 0.000 0.221 49 S C 1.758 176.380 174.600 0.037 0.000 1.032 49 S CA 0.991 59.207 58.200 0.027 0.000 0.973 49 S CB -0.363 62.851 63.200 0.024 0.000 0.849 49 S HN 0.541 nan 8.310 nan 0.000 0.465 50 Q N 0.639 120.462 119.800 0.038 0.000 2.135 50 Q HA -0.044 4.287 4.340 -0.016 0.000 0.204 50 Q C 2.068 178.107 176.000 0.065 0.000 0.981 50 Q CA 1.196 57.034 55.803 0.059 0.000 0.856 50 Q CB -0.440 28.318 28.738 0.032 0.000 0.902 50 Q HN 0.502 nan 8.270 nan 0.000 0.425 51 I N 0.490 121.084 120.570 0.039 0.000 2.179 51 I HA -0.270 3.890 4.170 -0.016 0.000 0.242 51 I C 2.441 178.579 176.117 0.036 0.000 1.088 51 I CA 1.219 62.540 61.300 0.035 0.000 1.357 51 I CB -0.140 37.873 38.000 0.022 0.000 1.051 51 I HN 0.174 nan 8.210 nan 0.000 0.409 52 E N 1.383 121.601 120.200 0.029 0.000 2.085 52 E HA -0.304 4.036 4.350 -0.016 0.000 0.194 52 E C 1.840 178.454 176.600 0.023 0.000 0.994 52 E CA 1.931 58.345 56.400 0.022 0.000 0.801 52 E CB -0.272 29.439 29.700 0.019 0.000 0.743 52 E HN 0.374 nan 8.360 nan 0.000 0.453 53 N N -0.330 118.392 118.700 0.037 0.000 2.069 53 N HA -0.182 4.549 4.740 -0.016 0.000 0.191 53 N C 1.729 177.251 175.510 0.020 0.000 1.031 53 N CA 2.108 55.180 53.050 0.036 0.000 0.852 53 N CB -0.216 38.319 38.487 0.080 0.000 1.018 53 N HN 0.250 nan 8.380 nan 0.000 0.423 54 M N -0.266 119.373 119.600 0.064 0.000 2.108 54 M HA -0.103 4.367 4.480 -0.016 0.000 0.261 54 M C 2.041 178.350 176.300 0.014 0.000 1.066 54 M CA 1.342 56.676 55.300 0.056 0.000 1.107 54 M CB -0.313 32.354 32.600 0.112 0.000 1.356 54 M HN 0.194 nan 8.290 nan 0.000 0.406 55 I N 0.442 121.021 120.570 0.016 0.000 2.208 55 I HA -0.318 3.842 4.170 -0.016 0.000 0.245 55 I C 1.705 177.817 176.117 -0.008 0.000 1.097 55 I CA 1.062 62.366 61.300 0.007 0.000 1.363 55 I CB -0.580 37.426 38.000 0.010 0.000 1.051 55 I HN 0.367 nan 8.210 nan 0.000 0.413 56 N N 0.757 119.449 118.700 -0.014 0.000 2.494 56 N HA -0.034 4.697 4.740 -0.016 0.000 0.182 56 N C 1.614 177.094 175.510 -0.051 0.000 1.076 56 N CA 0.602 53.637 53.050 -0.026 0.000 0.908 56 N CB -0.096 38.378 38.487 -0.021 0.000 0.967 56 N HN 0.401 nan 8.380 nan 0.000 0.449 57 R N -0.158 120.299 120.500 -0.073 0.000 2.275 57 R HA 0.114 4.444 4.340 -0.016 0.000 0.199 57 R C 0.782 177.036 176.300 -0.077 0.000 0.989 57 R CA 0.566 56.598 56.100 -0.114 0.000 1.016 57 R CB 0.250 30.423 30.300 -0.211 0.000 0.918 57 R HN 0.141 nan 8.270 nan 0.000 0.473 58 G N 1.543 110.316 108.800 -0.045 0.000 2.142 58 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.225 58 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.225 58 G C 0.247 175.138 174.900 -0.016 0.000 1.015 58 G CA 0.084 45.168 45.100 -0.027 0.000 0.716 58 G HN 0.261 nan 8.290 nan 0.000 0.508 59 V N -2.227 117.682 119.914 -0.008 0.000 2.901 59 V HA 0.367 4.478 4.120 -0.016 0.000 0.307 59 V C 1.158 177.262 176.094 0.018 0.000 1.084 59 V CA 0.866 63.175 62.300 0.016 0.000 1.184 59 V CB 0.993 32.841 31.823 0.042 0.000 0.941 59 V HN 0.181 nan 8.190 nan 0.000 0.493 60 D N 2.208 122.621 120.400 0.022 0.000 2.240 60 D HA 0.130 4.761 4.640 -0.016 0.000 0.206 60 D C 0.370 176.688 176.300 0.029 0.000 0.963 60 D CA 1.037 55.049 54.000 0.020 0.000 0.863 60 D CB 0.723 41.532 40.800 0.016 0.000 0.973 60 D HN 0.509 nan 8.370 nan 0.000 0.501 61 V N 1.624 121.563 119.914 0.041 0.000 2.638 61 V HA 0.315 4.425 4.120 -0.016 0.000 0.306 61 V C -0.337 175.791 176.094 0.057 0.000 1.052 61 V CA -0.740 61.590 62.300 0.050 0.000 0.885 61 V CB 2.773 34.632 31.823 0.060 0.000 0.999 61 V HN -0.067 nan 8.190 nan 0.000 0.424 62 L N 4.478 125.729 121.223 0.047 0.000 2.295 62 L HA 0.636 4.966 4.340 -0.016 0.000 0.285 62 L C -0.665 176.216 176.870 0.018 0.000 1.035 62 L CA -0.665 54.194 54.840 0.032 0.000 0.806 62 L CB 1.897 43.972 42.059 0.027 0.000 1.214 62 L HN 0.408 nan 8.230 nan 0.000 0.426 63 V N 5.579 125.470 119.914 -0.038 0.000 2.350 63 V HA 0.435 4.545 4.120 -0.016 0.000 0.285 63 V C -0.059 175.945 176.094 -0.150 0.000 1.014 63 V CA -0.306 61.933 62.300 -0.101 0.000 0.831 63 V CB 1.593 33.253 31.823 -0.272 0.000 1.000 63 V HN 0.496 nan 8.190 nan 0.000 0.433 64 I N 5.889 126.413 120.570 -0.078 0.000 2.389 64 I HA 0.473 4.633 4.170 -0.016 0.000 0.288 64 I C -0.322 175.738 176.117 -0.095 0.000 0.999 64 I CA -0.382 60.864 61.300 -0.090 0.000 1.129 64 I CB 1.958 39.940 38.000 -0.031 0.000 1.288 64 I HN 0.430 nan 8.210 nan 0.000 0.444 65 I N 8.688 129.131 120.570 -0.212 0.000 2.282 65 I HA 0.255 4.415 4.170 -0.016 0.000 0.290 65 I C -2.163 173.872 176.117 -0.137 0.000 1.090 65 I CA -1.771 59.367 61.300 -0.271 0.000 1.231 65 I CB 0.460 38.038 38.000 -0.703 0.000 1.434 65 I HN 0.227 nan 8.210 nan 0.000 0.487 66 P HA -0.003 nan 4.420 nan 0.000 0.279 66 P C -0.186 177.187 177.300 0.122 0.000 1.239 66 P CA -0.082 63.041 63.100 0.038 0.000 0.789 66 P CB 1.288 33.003 31.700 0.025 0.000 0.933 67 Y N 3.395 123.711 120.300 0.028 0.000 2.269 67 Y HA 0.112 4.652 4.550 -0.016 0.000 0.294 67 Y C 0.551 176.484 175.900 0.055 0.000 1.120 67 Y CA 1.150 59.288 58.100 0.063 0.000 1.159 67 Y CB 0.253 38.748 38.460 0.058 0.000 1.024 67 Y HN 0.266 nan 8.280 nan 0.000 0.532 68 N N 0.166 118.861 118.700 -0.008 0.000 2.664 68 N HA 0.218 4.949 4.740 -0.016 0.000 0.257 68 N C 0.073 175.571 175.510 -0.020 0.000 1.108 68 N CA 0.171 53.177 53.050 -0.074 0.000 0.822 68 N CB 0.943 39.393 38.487 -0.062 0.000 1.199 68 N HN 0.286 nan 8.380 nan 0.000 0.529 69 G N 1.201 109.983 108.800 -0.030 0.000 3.279 69 G HA2 -0.036 3.914 3.960 -0.016 0.000 0.230 69 G HA3 -0.036 3.914 3.960 -0.016 0.000 0.230 69 G C 0.493 175.372 174.900 -0.035 0.000 1.230 69 G CA 0.103 45.188 45.100 -0.025 0.000 0.891 69 G HN 0.459 nan 8.290 nan 0.000 0.518 70 Q N -0.491 119.289 119.800 -0.033 0.000 2.247 70 Q HA 0.214 4.544 4.340 -0.016 0.000 0.211 70 Q C 0.678 176.666 176.000 -0.021 0.000 0.861 70 Q CA 0.044 55.828 55.803 -0.033 0.000 0.949 70 Q CB 1.321 30.038 28.738 -0.036 0.000 1.115 70 Q HN 0.286 nan 8.270 nan 0.000 0.507 71 V N 0.851 120.758 119.914 -0.012 0.000 3.098 71 V HA 0.233 4.344 4.120 -0.016 0.000 0.416 71 V C -0.202 175.895 176.094 0.004 0.000 1.449 71 V CA 0.212 62.511 62.300 -0.003 0.000 1.486 71 V CB 0.110 31.934 31.823 0.002 0.000 1.277 71 V HN 0.188 nan 8.190 nan 0.000 0.623 72 L N -0.228 120.996 121.223 0.001 0.000 3.122 72 L HA 0.287 4.617 4.340 -0.016 0.000 0.274 72 L C 1.916 178.788 176.870 0.003 0.000 1.222 72 L CA 0.279 55.123 54.840 0.006 0.000 1.028 72 L CB 0.762 42.825 42.059 0.007 0.000 1.386 72 L HN 0.298 nan 8.230 nan 0.000 0.578 73 S N 0.551 116.250 115.700 -0.002 0.000 2.359 73 S HA -0.149 4.311 4.470 -0.016 0.000 0.224 73 S C 1.642 176.243 174.600 0.001 0.000 1.035 73 S CA 1.694 59.893 58.200 -0.003 0.000 1.018 73 S CB -0.117 63.079 63.200 -0.007 0.000 0.876 73 S HN 0.503 nan 8.310 nan 0.000 0.448 74 N N 0.961 119.662 118.700 0.003 0.000 2.142 74 N HA -0.009 4.721 4.740 -0.016 0.000 0.186 74 N C 1.691 177.205 175.510 0.007 0.000 1.023 74 N CA 0.674 53.727 53.050 0.004 0.000 0.852 74 N CB -0.831 37.659 38.487 0.004 0.000 0.998 74 N HN 0.176 nan 8.380 nan 0.000 0.424 75 V N 0.394 120.313 119.914 0.008 0.000 2.515 75 V HA -0.131 3.979 4.120 -0.016 0.000 0.250 75 V C 1.964 178.065 176.094 0.012 0.000 1.058 75 V CA 1.093 63.399 62.300 0.011 0.000 1.064 75 V CB -0.150 31.681 31.823 0.013 0.000 0.675 75 V HN 0.049 nan 8.190 nan 0.000 0.461 76 V N 0.072 119.993 119.914 0.011 0.000 2.307 76 V HA -0.251 3.859 4.120 -0.016 0.000 0.245 76 V C 2.393 178.495 176.094 0.013 0.000 1.045 76 V CA 2.417 64.725 62.300 0.013 0.000 1.024 76 V CB -0.733 31.097 31.823 0.012 0.000 0.651 76 V HN 0.604 nan 8.190 nan 0.000 0.449 77 K N 0.341 120.747 120.400 0.009 0.000 2.032 77 K HA -0.291 4.019 4.320 -0.016 0.000 0.209 77 K C 2.236 178.841 176.600 0.008 0.000 1.048 77 K CA 2.243 58.535 56.287 0.008 0.000 0.927 77 K CB -0.222 32.281 32.500 0.005 0.000 0.712 77 K HN 0.586 nan 8.250 nan 0.000 0.441 78 E N -0.119 120.086 120.200 0.008 0.000 2.085 78 E HA -0.221 4.119 4.350 -0.016 0.000 0.194 78 E C 1.801 178.406 176.600 0.009 0.000 0.994 78 E CA 1.173 57.578 56.400 0.008 0.000 0.801 78 E CB -0.176 29.528 29.700 0.008 0.000 0.743 78 E HN 0.454 nan 8.360 nan 0.000 0.453 79 A N 1.292 124.120 122.820 0.012 0.000 1.902 79 A HA -0.182 4.128 4.320 -0.016 0.000 0.217 79 A C 2.072 179.665 177.584 0.015 0.000 1.181 79 A CA 1.523 53.569 52.037 0.015 0.000 0.623 79 A CB -0.331 18.680 19.000 0.019 0.000 0.818 79 A HN 0.072 nan 8.150 nan 0.000 0.443 80 K N -0.179 120.231 120.400 0.016 0.000 2.097 80 K HA -0.131 4.179 4.320 -0.016 0.000 0.205 80 K C 2.003 178.610 176.600 0.012 0.000 1.050 80 K CA 1.532 57.829 56.287 0.016 0.000 0.938 80 K CB -0.619 31.891 32.500 0.017 0.000 0.718 80 K HN 0.671 nan 8.250 nan 0.000 0.442 81 Q N 0.762 120.568 119.800 0.010 0.000 2.308 81 Q HA -0.148 4.182 4.340 -0.016 0.000 0.209 81 Q C 1.037 177.041 176.000 0.006 0.000 0.985 81 Q CA 1.269 57.077 55.803 0.007 0.000 0.881 81 Q CB 0.140 28.881 28.738 0.006 0.000 0.917 81 Q HN 0.341 nan 8.270 nan 0.000 0.443 82 E N -1.558 118.647 120.200 0.007 0.000 2.463 82 E HA 0.104 4.444 4.350 -0.016 0.000 0.193 82 E C 0.744 177.348 176.600 0.007 0.000 1.041 82 E CA 0.498 56.901 56.400 0.006 0.000 0.879 82 E CB 0.909 30.612 29.700 0.005 0.000 0.997 82 E HN 0.447 nan 8.360 nan 0.000 0.478 83 G N 2.189 110.994 108.800 0.010 0.000 2.148 83 G HA2 -0.297 3.653 3.960 -0.016 0.000 0.254 83 G HA3 -0.297 3.653 3.960 -0.016 0.000 0.254 83 G C 0.301 175.209 174.900 0.014 0.000 0.981 83 G CA 0.085 45.192 45.100 0.011 0.000 0.670 83 G HN 0.269 nan 8.290 nan 0.000 0.528 84 I N 1.130 121.710 120.570 0.016 0.000 2.441 84 I HA 0.247 4.408 4.170 -0.016 0.000 0.287 84 I C 0.712 176.846 176.117 0.028 0.000 1.049 84 I CA -0.469 60.843 61.300 0.021 0.000 1.381 84 I CB 0.837 38.849 38.000 0.021 0.000 1.409 84 I HN -0.124 nan 8.210 nan 0.000 0.523 85 K N 5.565 125.985 120.400 0.033 0.000 2.249 85 K HA 0.425 4.735 4.320 -0.016 0.000 0.280 85 K C -0.762 175.870 176.600 0.053 0.000 1.033 85 K CA -0.482 55.831 56.287 0.044 0.000 0.946 85 K CB 1.801 34.325 32.500 0.041 0.000 1.005 85 K HN 0.285 nan 8.250 nan 0.000 0.469 86 V N 4.284 124.237 119.914 0.066 0.000 2.417 86 V HA 0.297 4.407 4.120 -0.016 0.000 0.291 86 V C -0.521 175.639 176.094 0.110 0.000 1.024 86 V CA -1.025 61.318 62.300 0.071 0.000 0.861 86 V CB 1.385 33.241 31.823 0.055 0.000 0.985 86 V HN 0.542 nan 8.190 nan 0.000 0.436 87 L N 5.015 126.305 121.223 0.113 0.000 2.325 87 L HA 0.879 5.209 4.340 -0.016 0.000 0.281 87 L C 0.285 177.247 176.870 0.154 0.000 1.004 87 L CA -0.290 54.653 54.840 0.171 0.000 0.823 87 L CB 1.397 43.556 42.059 0.165 0.000 1.236 87 L HN 0.718 nan 8.230 nan 0.000 0.415 88 A N 4.830 127.771 122.820 0.203 0.000 2.350 88 A HA 0.277 4.587 4.320 -0.016 0.000 0.293 88 A C -1.120 176.619 177.584 0.258 0.000 1.231 88 A CA -0.204 51.959 52.037 0.211 0.000 0.883 88 A CB -0.450 18.683 19.000 0.222 0.000 1.133 88 A HN 0.732 nan 8.150 nan 0.000 0.533 89 Y N 2.707 123.014 120.300 0.011 0.000 2.383 89 Y HA 0.331 4.872 4.550 -0.016 0.000 0.344 89 Y C 0.947 176.816 175.900 -0.052 0.000 0.986 89 Y CA 0.995 59.050 58.100 -0.075 0.000 1.175 89 Y CB 0.630 38.952 38.460 -0.230 0.000 1.152 89 Y HN 1.108 nan 8.280 nan 0.000 0.511 90 D N 1.901 122.106 120.400 -0.326 0.000 3.475 90 D HA -0.309 4.321 4.640 -0.016 0.000 0.191 90 D C -0.134 176.331 176.300 0.274 0.000 1.523 90 D CA 1.888 55.820 54.000 -0.114 0.000 2.228 90 D CB -0.555 40.216 40.800 -0.048 0.000 1.310 90 D HN 0.670 nan 8.370 nan 0.000 0.413 91 R N -0.062 120.604 120.500 0.277 0.000 2.445 91 R HA 0.478 4.808 4.340 -0.016 0.000 0.308 91 R C -0.317 176.050 176.300 0.112 0.000 0.961 91 R CA -0.936 55.298 56.100 0.223 0.000 0.862 91 R CB 1.247 31.636 30.300 0.149 0.000 1.144 91 R HN 0.187 nan 8.270 nan 0.000 0.447 92 M N 3.685 123.161 119.600 -0.206 0.000 2.249 92 M HA 0.152 4.622 4.480 -0.016 0.000 0.340 92 M C -0.886 175.298 176.300 -0.194 0.000 1.166 92 M CA 0.655 55.659 55.300 -0.494 0.000 1.115 92 M CB 0.379 32.581 32.600 -0.664 0.000 1.606 92 M HN 0.494 nan 8.290 nan 0.000 0.448 93 I N 4.867 125.348 120.570 -0.149 0.000 2.321 93 I HA 0.303 4.463 4.170 -0.016 0.000 0.291 93 I C -0.329 175.733 176.117 -0.092 0.000 0.998 93 I CA -0.440 60.814 61.300 -0.078 0.000 1.227 93 I CB 1.043 39.027 38.000 -0.028 0.000 1.368 93 I HN 0.722 nan 8.210 nan 0.000 0.466 94 N N 4.749 123.403 118.700 -0.077 0.000 2.492 94 N HA 0.195 4.926 4.740 -0.016 0.000 0.289 94 N C -0.584 174.895 175.510 -0.052 0.000 1.133 94 N CA -0.573 52.431 53.050 -0.076 0.000 0.961 94 N CB 0.642 39.085 38.487 -0.073 0.000 1.186 94 N HN 0.509 nan 8.380 nan 0.000 0.493 95 D N -0.807 119.564 120.400 -0.049 0.000 2.733 95 D HA -0.217 4.413 4.640 -0.016 0.000 0.232 95 D C -0.857 175.428 176.300 -0.026 0.000 1.161 95 D CA 0.852 54.831 54.000 -0.035 0.000 0.653 95 D CB -1.084 39.698 40.800 -0.030 0.000 1.052 95 D HN 0.517 nan 8.370 nan 0.000 0.424 96 A N -0.197 122.607 122.820 -0.026 0.000 2.423 96 A HA 0.510 4.820 4.320 -0.016 0.000 0.304 96 A C -0.087 177.491 177.584 -0.010 0.000 1.104 96 A CA -0.644 51.384 52.037 -0.015 0.000 0.757 96 A CB 1.665 20.658 19.000 -0.012 0.000 1.313 96 A HN -0.081 nan 8.150 nan 0.000 0.423 97 D N 1.900 122.300 120.400 -0.000 0.000 3.057 97 D HA 0.231 4.862 4.640 -0.016 0.000 0.246 97 D C 0.439 176.750 176.300 0.019 0.000 1.238 97 D CA -0.173 53.831 54.000 0.007 0.000 0.949 97 D CB -0.667 40.138 40.800 0.008 0.000 1.086 97 D HN 0.533 nan 8.370 nan 0.000 0.487 98 I N -2.573 118.009 120.570 0.021 0.000 2.945 98 I HA 0.232 4.392 4.170 -0.016 0.000 0.292 98 I C 0.543 176.698 176.117 0.064 0.000 1.093 98 I CA -0.304 61.023 61.300 0.045 0.000 1.336 98 I CB 1.026 39.055 38.000 0.048 0.000 1.435 98 I HN -0.223 nan 8.210 nan 0.000 0.593 99 D N 1.874 122.339 120.400 0.109 0.000 2.388 99 D HA 0.207 4.837 4.640 -0.016 0.000 0.208 99 D C -0.380 176.077 176.300 0.261 0.000 1.035 99 D CA 0.983 55.073 54.000 0.150 0.000 0.875 99 D CB 0.763 41.651 40.800 0.147 0.000 0.984 99 D HN 0.464 nan 8.370 nan 0.000 0.508 100 F N -0.101 119.885 119.950 0.060 0.000 2.693 100 F HA 0.370 4.887 4.527 -0.016 0.000 0.309 100 F C -2.012 173.875 175.800 0.146 0.000 1.129 100 F CA -1.232 56.816 58.000 0.079 0.000 0.948 100 F CB 2.112 41.143 39.000 0.052 0.000 1.315 100 F HN -0.299 nan 8.300 nan 0.000 0.447 101 Y N 4.863 125.094 120.300 -0.115 0.000 2.396 101 Y HA 0.695 5.235 4.550 -0.017 0.000 0.332 101 Y C -1.946 173.951 175.900 -0.005 0.000 1.034 101 Y CA -1.535 56.536 58.100 -0.048 0.000 1.057 101 Y CB 1.513 39.890 38.460 -0.137 0.000 1.220 101 Y HN 0.584 nan 8.280 nan 0.000 0.440 102 I N 5.341 125.622 120.570 -0.482 0.000 2.436 102 I HA 0.756 4.916 4.170 -0.016 0.000 0.289 102 I C -1.028 174.565 176.117 -0.872 0.000 1.010 102 I CA 0.115 61.095 61.300 -0.534 0.000 1.098 102 I CB 1.365 39.248 38.000 -0.195 0.000 1.266 102 I HN 0.622 nan 8.210 nan 0.000 0.434 103 S N 5.118 120.360 115.700 -0.763 0.000 2.688 103 S HA 0.597 5.057 4.470 -0.016 0.000 0.275 103 S C -1.113 173.253 174.600 -0.390 0.000 1.175 103 S CA -0.568 57.328 58.200 -0.506 0.000 0.818 103 S CB 0.669 63.632 63.200 -0.394 0.000 1.157 103 S HN 0.382 nan 8.310 nan 0.000 0.482 104 F N 2.097 121.974 119.950 -0.122 0.000 2.406 104 F HA 0.315 4.833 4.527 -0.014 0.000 0.327 104 F C 1.013 176.807 175.800 -0.010 0.000 1.153 104 F CA 0.040 58.004 58.000 -0.060 0.000 1.218 104 F CB 0.507 39.484 39.000 -0.039 0.000 1.215 104 F HN 0.501 nan 8.300 nan 0.000 0.570 105 D N 2.123 122.648 120.400 0.209 0.000 2.352 105 D HA 0.024 4.654 4.640 -0.016 0.000 0.245 105 D C 0.618 177.047 176.300 0.214 0.000 1.224 105 D CA 0.112 54.205 54.000 0.155 0.000 0.879 105 D CB 0.332 41.199 40.800 0.111 0.000 1.057 105 D HN 0.378 nan 8.370 nan 0.000 0.491 106 N N 3.074 121.904 118.700 0.218 0.000 2.244 106 N HA -0.122 4.608 4.740 -0.016 0.000 0.183 106 N C 1.343 177.032 175.510 0.298 0.000 1.016 106 N CA 0.519 53.750 53.050 0.303 0.000 0.866 106 N CB 0.145 38.693 38.487 0.102 0.000 0.980 106 N HN 0.608 nan 8.380 nan 0.000 0.430 107 E N 1.097 121.399 120.200 0.170 0.000 2.085 107 E HA -0.148 4.192 4.350 -0.016 0.000 0.194 107 E C 1.597 178.293 176.600 0.161 0.000 0.994 107 E CA 1.020 57.510 56.400 0.150 0.000 0.801 107 E CB 0.010 29.766 29.700 0.095 0.000 0.743 107 E HN 0.356 nan 8.360 nan 0.000 0.453 108 K N 0.264 120.752 120.400 0.146 0.000 2.147 108 K HA -0.098 4.212 4.320 -0.016 0.000 0.205 108 K C 2.136 178.810 176.600 0.123 0.000 1.049 108 K CA 0.646 57.005 56.287 0.121 0.000 0.936 108 K CB 0.047 32.613 32.500 0.110 0.000 0.722 108 K HN -0.031 nan 8.250 nan 0.000 0.446 109 V N 0.631 120.646 119.914 0.170 0.000 2.287 109 V HA -0.223 3.887 4.120 -0.016 0.000 0.248 109 V C 2.326 178.477 176.094 0.095 0.000 1.053 109 V CA 2.276 64.639 62.300 0.105 0.000 1.027 109 V CB -0.886 31.007 31.823 0.116 0.000 0.646 109 V HN 0.505 nan 8.190 nan 0.000 0.447 110 G N -0.754 108.174 108.800 0.213 0.000 2.422 110 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.218 110 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.218 110 G C 1.457 176.417 174.900 0.101 0.000 1.146 110 G CA 0.871 46.077 45.100 0.176 0.000 0.769 110 G HN 0.591 nan 8.290 nan 0.000 0.547 111 E N 0.136 120.394 120.200 0.096 0.000 2.047 111 E HA -0.013 4.327 4.350 -0.016 0.000 0.191 111 E C 2.608 179.240 176.600 0.053 0.000 0.987 111 E CA 0.447 56.890 56.400 0.071 0.000 0.799 111 E CB -0.231 29.511 29.700 0.070 0.000 0.752 111 E HN 0.360 nan 8.360 nan 0.000 0.449 112 L N 1.097 122.349 121.223 0.048 0.000 2.013 112 L HA -0.301 4.030 4.340 -0.016 0.000 0.212 112 L C 2.654 179.535 176.870 0.018 0.000 1.073 112 L CA 1.546 56.403 54.840 0.029 0.000 0.753 112 L CB -0.586 41.485 42.059 0.019 0.000 0.890 112 L HN 0.198 nan 8.230 nan 0.000 0.432 113 Q N -0.451 119.356 119.800 0.012 0.000 2.061 113 Q HA -0.208 4.122 4.340 -0.016 0.000 0.204 113 Q C 2.397 178.410 176.000 0.022 0.000 0.984 113 Q CA 1.811 57.616 55.803 0.003 0.000 0.846 113 Q CB -0.268 28.465 28.738 -0.008 0.000 0.902 113 Q HN 0.590 nan 8.270 nan 0.000 0.421 114 A N 0.744 123.584 122.820 0.034 0.000 1.970 114 A HA -0.140 4.170 4.320 -0.016 0.000 0.216 114 A C 1.978 179.573 177.584 0.018 0.000 1.170 114 A CA 1.354 53.417 52.037 0.042 0.000 0.645 114 A CB -0.219 18.798 19.000 0.029 0.000 0.816 114 A HN 0.090 nan 8.150 nan 0.000 0.447 115 K N 0.547 120.959 120.400 0.019 0.000 2.057 115 K HA 0.019 4.329 4.320 -0.016 0.000 0.207 115 K C 1.910 178.517 176.600 0.011 0.000 1.049 115 K CA 1.608 57.905 56.287 0.015 0.000 0.931 115 K CB -0.542 31.979 32.500 0.034 0.000 0.714 115 K HN 0.302 nan 8.250 nan 0.000 0.440 116 A N 0.371 123.199 122.820 0.013 0.000 2.019 116 A HA -0.063 4.248 4.320 -0.016 0.000 0.219 116 A C 2.098 179.686 177.584 0.006 0.000 1.164 116 A CA 1.369 53.411 52.037 0.008 0.000 0.644 116 A CB -0.531 18.471 19.000 0.002 0.000 0.805 116 A HN 0.317 nan 8.150 nan 0.000 0.449 117 L N -0.315 120.918 121.223 0.017 0.000 2.095 117 L HA -0.088 4.242 4.340 -0.016 0.000 0.204 117 L C 2.606 179.515 176.870 0.066 0.000 1.080 117 L CA 1.282 56.142 54.840 0.035 0.000 0.759 117 L CB -0.574 41.523 42.059 0.064 0.000 0.914 117 L HN 0.406 nan 8.230 nan 0.000 0.439 118 V N -3.506 116.403 119.914 -0.008 0.000 2.809 118 V HA -0.149 3.962 4.120 -0.016 0.000 0.256 118 V C 1.811 177.867 176.094 -0.063 0.000 1.080 118 V CA 1.439 63.639 62.300 -0.167 0.000 1.102 118 V CB -0.595 30.829 31.823 -0.665 0.000 0.705 118 V HN 0.289 nan 8.190 nan 0.000 0.475 119 D N 1.708 122.102 120.400 -0.010 0.000 2.158 119 D HA -0.150 4.481 4.640 -0.016 0.000 0.197 119 D C 1.925 178.239 176.300 0.022 0.000 0.995 119 D CA 2.506 56.518 54.000 0.020 0.000 0.846 119 D CB -0.105 40.708 40.800 0.021 0.000 0.941 119 D HN 0.801 nan 8.370 nan 0.000 0.456 120 I N -3.342 117.237 120.570 0.015 0.000 3.790 120 I HA 0.089 4.249 4.170 -0.016 0.000 0.305 120 I C 0.379 176.510 176.117 0.023 0.000 1.253 120 I CA 0.009 61.318 61.300 0.015 0.000 1.355 120 I CB 0.676 38.677 38.000 0.001 0.000 1.137 120 I HN -0.321 nan 8.210 nan 0.000 0.435 121 V N 4.071 124.009 119.914 0.039 0.000 2.271 121 V HA 0.330 4.440 4.120 -0.016 0.000 0.259 121 V C -1.699 174.454 176.094 0.098 0.000 1.030 121 V CA -0.835 61.510 62.300 0.074 0.000 0.957 121 V CB 0.426 32.284 31.823 0.058 0.000 1.186 121 V HN 0.112 nan 8.190 nan 0.000 0.471 122 P HA -0.038 nan 4.420 nan 0.000 0.226 122 P C 0.269 177.629 177.300 0.100 0.000 1.153 122 P CA 0.821 63.954 63.100 0.054 0.000 0.777 122 P CB 0.570 32.358 31.700 0.147 0.000 0.794 123 Q N -0.861 119.004 119.800 0.107 0.000 2.289 123 Q HA 0.625 4.955 4.340 -0.016 0.000 0.270 123 Q C -0.106 175.970 176.000 0.126 0.000 1.038 123 Q CA -0.542 55.326 55.803 0.108 0.000 0.812 123 Q CB 2.789 31.582 28.738 0.091 0.000 1.300 123 Q HN 0.072 nan 8.270 nan 0.000 0.427 124 G N 1.606 110.491 108.800 0.142 0.000 2.339 124 G HA2 -0.008 3.942 3.960 -0.016 0.000 0.275 124 G HA3 -0.008 3.942 3.960 -0.016 0.000 0.275 124 G C -1.749 173.285 174.900 0.223 0.000 1.323 124 G CA -1.034 44.159 45.100 0.155 0.000 0.927 124 G HN 0.416 nan 8.290 nan 0.000 0.486 125 N N 0.338 119.150 118.700 0.188 0.000 2.426 125 N HA 0.555 5.285 4.740 -0.016 0.000 0.257 125 N C -1.429 174.223 175.510 0.238 0.000 1.002 125 N CA -0.027 53.139 53.050 0.194 0.000 0.942 125 N CB 1.045 39.595 38.487 0.105 0.000 1.112 125 N HN 0.360 nan 8.380 nan 0.000 0.499 126 Y N 1.283 121.599 120.300 0.028 0.000 2.360 126 Y HA 0.406 4.944 4.550 -0.021 0.000 0.337 126 Y C -0.285 175.655 175.900 0.067 0.000 1.039 126 Y CA -0.976 57.140 58.100 0.027 0.000 1.109 126 Y CB 1.065 39.511 38.460 -0.024 0.000 1.201 126 Y HN 0.374 nan 8.280 nan 0.000 0.458 127 F N 4.480 124.441 119.950 0.019 0.000 2.458 127 F HA 0.628 5.140 4.527 -0.026 0.000 0.336 127 F C -1.361 174.423 175.800 -0.028 0.000 1.114 127 F CA -1.155 56.837 58.000 -0.013 0.000 0.987 127 F CB 0.759 39.729 39.000 -0.050 0.000 1.130 127 F HN 0.279 nan 8.300 nan 0.000 0.458 128 L N 7.622 128.379 121.223 -0.777 0.000 2.265 128 L HA 0.459 4.789 4.340 -0.016 0.000 0.289 128 L C -0.323 176.073 176.870 -0.790 0.000 1.033 128 L CA -0.457 54.034 54.840 -0.582 0.000 0.814 128 L CB 1.381 43.164 42.059 -0.460 0.000 1.203 128 L HN 0.684 nan 8.230 nan 0.000 0.423 129 M N 3.643 123.014 119.600 -0.380 0.000 2.060 129 M HA 0.462 4.932 4.480 -0.016 0.000 0.342 129 M C 0.185 176.292 176.300 -0.321 0.000 1.031 129 M CA -0.307 54.850 55.300 -0.238 0.000 0.981 129 M CB 0.827 33.472 32.600 0.075 0.000 1.376 129 M HN 0.647 nan 8.290 nan 0.000 0.397 130 G N 2.257 110.686 108.800 -0.619 0.000 2.580 130 G HA2 0.595 4.546 3.960 -0.016 0.000 0.278 130 G HA3 0.595 4.546 3.960 -0.016 0.000 0.278 130 G C 0.157 174.816 174.900 -0.402 0.000 1.212 130 G CA -0.421 44.262 45.100 -0.695 0.000 0.939 130 G HN 0.799 nan 8.290 nan 0.000 0.513 131 G N -1.128 107.400 108.800 -0.453 0.000 2.582 131 G HA2 0.380 4.330 3.960 -0.016 0.000 0.232 131 G HA3 0.380 4.330 3.960 -0.016 0.000 0.232 131 G C 0.472 174.898 174.900 -0.790 0.000 1.458 131 G CA 0.322 44.514 45.100 -1.513 0.000 1.062 131 G HN 0.869 nan 8.290 nan 0.000 0.566 132 S N 0.859 115.876 115.700 -1.138 0.000 2.533 132 S HA 0.223 4.683 4.470 -0.016 0.000 0.282 132 S C -0.979 173.534 174.600 -0.145 0.000 1.304 132 S CA -0.921 57.033 58.200 -0.410 0.000 1.063 132 S CB 1.113 64.183 63.200 -0.216 0.000 0.881 132 S HN 0.294 nan 8.310 nan 0.000 0.493 133 P HA 0.004 nan 4.420 nan 0.000 0.237 133 P C 0.900 178.024 177.300 -0.292 0.000 1.178 133 P CA 0.536 63.391 63.100 -0.408 0.000 0.766 133 P CB -0.293 31.119 31.700 -0.480 0.000 0.876 134 V N -4.513 115.316 119.914 -0.141 0.000 3.621 134 V HA 0.276 4.386 4.120 -0.016 0.000 0.285 134 V C 0.429 176.512 176.094 -0.019 0.000 1.346 134 V CA -0.175 62.074 62.300 -0.086 0.000 1.104 134 V CB -0.788 31.006 31.823 -0.050 0.000 0.913 134 V HN -0.122 nan 8.190 nan 0.000 0.432 135 D N 1.463 121.883 120.400 0.033 0.000 2.347 135 D HA 0.190 4.820 4.640 -0.016 0.000 0.235 135 D C 0.950 177.289 176.300 0.066 0.000 1.149 135 D CA 0.042 54.128 54.000 0.143 0.000 0.850 135 D CB 1.316 42.356 40.800 0.400 0.000 1.061 135 D HN 0.203 nan 8.370 nan 0.000 0.487 136 N N 3.338 122.050 118.700 0.020 0.000 2.223 136 N HA -0.158 4.572 4.740 -0.016 0.000 0.185 136 N C 1.092 176.563 175.510 -0.065 0.000 1.016 136 N CA 0.903 53.934 53.050 -0.032 0.000 0.863 136 N CB 0.162 38.622 38.487 -0.044 0.000 0.983 136 N HN 0.313 nan 8.380 nan 0.000 0.429 137 N N 0.341 118.998 118.700 -0.073 0.000 2.205 137 N HA -0.114 4.617 4.740 -0.016 0.000 0.186 137 N C 1.494 176.660 175.510 -0.574 0.000 1.015 137 N CA 1.120 53.962 53.050 -0.347 0.000 0.862 137 N CB -0.591 37.761 38.487 -0.225 0.000 0.986 137 N HN 0.351 nan 8.380 nan 0.000 0.429 138 A N 1.489 124.323 122.820 0.023 0.000 1.908 138 A HA -0.157 4.153 4.320 -0.016 0.000 0.218 138 A C 2.146 179.917 177.584 0.311 0.000 1.181 138 A CA 1.341 53.580 52.037 0.336 0.000 0.627 138 A CB -0.288 18.950 19.000 0.398 0.000 0.818 138 A HN 0.195 nan 8.150 nan 0.000 0.445 139 K N -0.467 120.032 120.400 0.166 0.000 2.103 139 K HA 0.036 4.346 4.320 -0.016 0.000 0.204 139 K C 1.929 178.578 176.600 0.082 0.000 1.052 139 K CA 0.934 57.330 56.287 0.182 0.000 0.945 139 K CB -0.363 32.152 32.500 0.026 0.000 0.722 139 K HN 0.498 nan 8.250 nan 0.000 0.443 140 L N 0.151 121.330 121.223 -0.075 0.000 2.012 140 L HA -0.204 4.126 4.340 -0.016 0.000 0.210 140 L C 2.417 179.291 176.870 0.006 0.000 1.073 140 L CA 1.473 56.255 54.840 -0.096 0.000 0.748 140 L CB -0.702 41.242 42.059 -0.191 0.000 0.891 140 L HN 0.057 nan 8.230 nan 0.000 0.431 141 F N 0.267 120.315 119.950 0.164 0.000 2.126 141 F HA -0.214 4.305 4.527 -0.014 0.000 0.299 141 F C 2.778 178.632 175.800 0.090 0.000 1.096 141 F CA 1.315 59.394 58.000 0.132 0.000 1.255 141 F CB -1.001 38.100 39.000 0.169 0.000 0.997 141 F HN 0.016 nan 8.300 nan 0.000 0.479 142 R N 1.066 121.717 120.500 0.252 0.000 2.115 142 R HA -0.025 4.305 4.340 -0.016 0.000 0.230 142 R C 2.083 178.451 176.300 0.114 0.000 1.111 142 R CA 1.362 57.541 56.100 0.131 0.000 0.976 142 R CB -0.945 29.439 30.300 0.140 0.000 0.870 142 R HN 0.197 nan 8.270 nan 0.000 0.445 143 A N -0.427 122.465 122.820 0.121 0.000 1.902 143 A HA 0.011 4.321 4.320 -0.016 0.000 0.217 143 A C 2.373 180.008 177.584 0.085 0.000 1.181 143 A CA 1.566 53.656 52.037 0.088 0.000 0.623 143 A CB -1.325 17.718 19.000 0.071 0.000 0.818 143 A HN 0.511 nan 8.150 nan 0.000 0.443 144 G N -0.907 107.960 108.800 0.110 0.000 2.402 144 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.216 144 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.216 144 G C 1.597 176.549 174.900 0.088 0.000 1.162 144 G CA 0.988 46.151 45.100 0.106 0.000 0.777 144 G HN 0.622 nan 8.290 nan 0.000 0.539 145 Q N -0.666 119.189 119.800 0.092 0.000 2.084 145 Q HA -0.046 4.284 4.340 -0.016 0.000 0.202 145 Q C 2.664 178.684 176.000 0.034 0.000 0.978 145 Q CA 1.286 57.123 55.803 0.058 0.000 0.844 145 Q CB -0.193 28.571 28.738 0.044 0.000 0.898 145 Q HN 0.301 nan 8.270 nan 0.000 0.426 146 M N 0.325 119.945 119.600 0.034 0.000 2.254 146 M HA -0.091 4.379 4.480 -0.016 0.000 0.265 146 M C 1.939 178.258 176.300 0.032 0.000 1.066 146 M CA 1.315 56.628 55.300 0.022 0.000 1.123 146 M CB -0.668 31.947 32.600 0.025 0.000 1.388 146 M HN 0.079 nan 8.290 nan 0.000 0.425 147 K N 0.243 120.669 120.400 0.043 0.000 2.020 147 K HA -0.147 4.163 4.320 -0.016 0.000 0.212 147 K C 1.858 178.491 176.600 0.055 0.000 1.050 147 K CA 1.593 57.907 56.287 0.046 0.000 0.929 147 K CB -0.005 32.525 32.500 0.050 0.000 0.714 147 K HN 0.123 nan 8.250 nan 0.000 0.443 148 V N 1.274 121.224 119.914 0.060 0.000 2.358 148 V HA -0.221 3.890 4.120 -0.016 0.000 0.246 148 V C 2.177 178.337 176.094 0.111 0.000 1.047 148 V CA 1.570 63.919 62.300 0.082 0.000 1.035 148 V CB -0.340 31.516 31.823 0.055 0.000 0.658 148 V HN 0.320 nan 8.190 nan 0.000 0.452 149 L N -0.434 120.814 121.223 0.042 0.000 2.217 149 L HA -0.123 4.207 4.340 -0.016 0.000 0.211 149 L C 2.490 179.415 176.870 0.091 0.000 1.107 149 L CA 1.242 56.089 54.840 0.011 0.000 0.783 149 L CB -0.590 41.407 42.059 -0.103 0.000 0.919 149 L HN 0.291 nan 8.230 nan 0.000 0.442 150 K N 0.703 121.140 120.400 0.062 0.000 2.034 150 K HA -0.193 4.117 4.320 -0.016 0.000 0.214 150 K C -0.548 176.068 176.600 0.028 0.000 1.051 150 K CA 1.973 58.280 56.287 0.034 0.000 0.931 150 K CB -0.766 31.747 32.500 0.022 0.000 0.715 150 K HN 0.209 nan 8.250 nan 0.000 0.446 151 P HA -0.142 nan 4.420 nan 0.000 0.223 151 P C 0.690 177.913 177.300 -0.129 0.000 1.151 151 P CA 1.367 64.415 63.100 -0.087 0.000 0.787 151 P CB -0.034 31.563 31.700 -0.171 0.000 0.788 152 Y N -0.535 119.723 120.300 -0.071 0.000 2.314 152 Y HA -0.082 4.472 4.550 0.008 0.000 0.294 152 Y C 2.623 178.466 175.900 -0.095 0.000 1.119 152 Y CA 0.604 58.650 58.100 -0.090 0.000 1.179 152 Y CB -1.102 37.273 38.460 -0.142 0.000 1.025 152 Y HN -0.282 nan 8.280 nan 0.000 0.541 153 V N 0.214 120.165 119.914 0.062 0.000 2.244 153 V HA -0.274 3.837 4.120 -0.016 0.000 0.244 153 V C 1.696 177.791 176.094 0.002 0.000 1.042 153 V CA 2.168 64.471 62.300 0.004 0.000 1.006 153 V CB -0.579 31.233 31.823 -0.018 0.000 0.641 153 V HN 0.321 nan 8.190 nan 0.000 0.446 154 D N 0.663 121.061 120.400 -0.004 0.000 2.228 154 D HA -0.127 4.503 4.640 -0.016 0.000 0.203 154 D C 2.199 178.488 176.300 -0.018 0.000 0.988 154 D CA 1.770 55.763 54.000 -0.012 0.000 0.864 154 D CB -0.231 40.559 40.800 -0.017 0.000 0.928 154 D HN 0.628 nan 8.370 nan 0.000 0.469 155 S N -1.542 114.143 115.700 -0.025 0.000 2.575 155 S HA 0.325 4.785 4.470 -0.016 0.000 0.215 155 S C 1.705 176.299 174.600 -0.011 0.000 0.966 155 S CA 0.471 58.653 58.200 -0.031 0.000 0.911 155 S CB 0.537 63.697 63.200 -0.066 0.000 0.780 155 S HN 0.293 nan 8.310 nan 0.000 0.514 156 G N 1.700 110.501 108.800 0.002 0.000 2.159 156 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.256 156 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.256 156 G C 0.778 175.694 174.900 0.028 0.000 0.977 156 G CA 0.585 45.693 45.100 0.013 0.000 0.652 156 G HN 0.552 nan 8.290 nan 0.000 0.531 157 K N -0.713 119.713 120.400 0.044 0.000 2.116 157 K HA 0.276 4.586 4.320 -0.016 0.000 0.203 157 K C 1.072 177.712 176.600 0.066 0.000 1.052 157 K CA 0.785 57.118 56.287 0.078 0.000 0.952 157 K CB 0.335 32.922 32.500 0.146 0.000 0.729 157 K HN 0.487 nan 8.250 nan 0.000 0.446 158 I N 1.261 121.850 120.570 0.032 0.000 2.404 158 I HA 0.155 4.316 4.170 -0.016 0.000 0.293 158 I C -0.605 175.499 176.117 -0.022 0.000 0.992 158 I CA -0.796 60.473 61.300 -0.052 0.000 1.149 158 I CB 1.832 39.649 38.000 -0.305 0.000 1.315 158 I HN -0.109 nan 8.210 nan 0.000 0.446 159 K N 6.261 126.678 120.400 0.027 0.000 2.358 159 K HA 0.490 4.800 4.320 -0.016 0.000 0.260 159 K C -1.314 175.328 176.600 0.070 0.000 0.956 159 K CA -0.568 55.743 56.287 0.041 0.000 0.834 159 K CB 1.629 34.160 32.500 0.053 0.000 1.102 159 K HN 0.372 nan 8.250 nan 0.000 0.431 160 V N 5.651 125.588 119.914 0.039 0.000 2.439 160 V HA 0.014 4.124 4.120 -0.016 0.000 0.271 160 V C 0.929 177.059 176.094 0.061 0.000 1.040 160 V CA -0.168 62.159 62.300 0.046 0.000 1.002 160 V CB 0.925 32.743 31.823 -0.008 0.000 1.000 160 V HN 0.725 nan 8.190 nan 0.000 0.477 161 V N 2.105 122.083 119.914 0.107 0.000 3.319 161 V HA 0.813 4.923 4.120 -0.016 0.000 0.317 161 V C 0.577 176.798 176.094 0.212 0.000 1.411 161 V CA 0.513 62.895 62.300 0.136 0.000 1.112 161 V CB -0.077 31.832 31.823 0.143 0.000 1.031 161 V HN 0.991 nan 8.190 nan 0.000 0.448 162 G N -0.138 108.738 108.800 0.127 0.000 2.377 162 G HA2 0.467 4.418 3.960 -0.016 0.000 0.297 162 G HA3 0.467 4.418 3.960 -0.016 0.000 0.297 162 G C -2.592 171.992 174.900 -0.526 0.000 1.547 162 G CA 0.049 45.191 45.100 0.071 0.000 0.833 162 G HN 0.324 nan 8.290 nan 0.000 0.583 163 D N -0.194 119.911 120.400 -0.492 0.000 2.738 163 D HA 0.507 5.137 4.640 -0.016 0.000 0.218 163 D C -0.826 175.266 176.300 -0.346 0.000 1.345 163 D CA -0.252 53.413 54.000 -0.558 0.000 0.943 163 D CB 1.511 42.152 40.800 -0.265 0.000 1.514 163 D HN 0.266 nan 8.370 nan 0.000 0.585 164 Q N 2.322 121.855 119.800 -0.445 0.000 2.379 164 Q HA 0.380 4.711 4.340 -0.016 0.000 0.278 164 Q C -1.219 174.655 176.000 -0.209 0.000 1.068 164 Q CA -0.521 55.229 55.803 -0.087 0.000 0.816 164 Q CB 1.757 30.602 28.738 0.179 0.000 1.387 164 Q HN 0.464 nan 8.270 nan 0.000 0.413 165 W N 0.882 122.140 121.300 -0.071 0.000 2.520 165 W HA 0.527 5.183 4.660 -0.007 0.000 0.323 165 W C -0.039 176.407 176.519 -0.121 0.000 1.062 165 W CA -0.667 56.602 57.345 -0.126 0.000 1.215 165 W CB 1.206 30.582 29.460 -0.140 0.000 1.340 165 W HN 0.167 nan 8.180 nan 0.000 0.516 166 V N 4.280 124.197 119.914 0.004 0.000 2.372 166 V HA 0.019 4.130 4.120 -0.016 0.000 0.261 166 V C 0.084 176.135 176.094 -0.073 0.000 1.055 166 V CA -0.646 61.636 62.300 -0.031 0.000 0.930 166 V CB -0.350 31.445 31.823 -0.048 0.000 1.031 166 V HN 0.383 nan 8.190 nan 0.000 0.479 167 D N 4.258 124.657 120.400 -0.002 0.000 2.488 167 D HA 0.210 4.840 4.640 -0.016 0.000 0.238 167 D C 1.440 177.757 176.300 0.028 0.000 1.138 167 D CA 1.573 55.572 54.000 -0.000 0.000 0.873 167 D CB 0.966 41.780 40.800 0.023 0.000 1.183 167 D HN 0.899 nan 8.370 nan 0.000 0.458 168 G N 2.169 111.002 108.800 0.055 0.000 2.219 168 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.271 168 G HA3 -0.346 3.604 3.960 -0.016 0.000 0.271 168 G C 0.471 175.571 174.900 0.333 0.000 0.991 168 G CA 0.605 45.808 45.100 0.173 0.000 0.685 168 G HN 0.704 nan 8.290 nan 0.000 0.531 169 W N -2.053 119.304 121.300 0.096 0.000 4.849 169 W HA -0.177 4.471 4.660 -0.020 0.000 0.358 169 W C 0.896 177.454 176.519 0.066 0.000 1.331 169 W CA 0.312 57.712 57.345 0.091 0.000 0.844 169 W CB -1.994 27.523 29.460 0.095 0.000 2.434 169 W HN 0.397 nan 8.180 nan 0.000 1.458 170 L N 1.835 123.189 121.223 0.218 0.000 2.361 170 L HA 0.069 4.399 4.340 -0.016 0.000 0.278 170 L C -0.631 176.310 176.870 0.118 0.000 1.113 170 L CA -1.612 53.316 54.840 0.147 0.000 0.849 170 L CB 0.530 42.651 42.059 0.103 0.000 1.155 170 L HN -0.348 nan 8.230 nan 0.000 0.452 171 P HA -0.187 nan 4.420 nan 0.000 0.216 171 P C 1.072 178.405 177.300 0.055 0.000 1.150 171 P CA 1.130 64.277 63.100 0.078 0.000 0.843 171 P CB 0.289 32.025 31.700 0.058 0.000 0.787 172 E N -1.118 119.112 120.200 0.050 0.000 2.158 172 E HA -0.079 4.262 4.350 -0.016 0.000 0.191 172 E C 1.708 178.328 176.600 0.034 0.000 0.982 172 E CA 0.656 57.076 56.400 0.034 0.000 0.823 172 E CB -0.739 28.979 29.700 0.030 0.000 0.766 172 E HN 0.267 nan 8.360 nan 0.000 0.468 173 N N 1.276 120.003 118.700 0.046 0.000 2.120 173 N HA -0.119 4.611 4.740 -0.016 0.000 0.188 173 N C 1.727 177.262 175.510 0.042 0.000 1.024 173 N CA 1.394 54.470 53.050 0.044 0.000 0.852 173 N CB -0.354 38.164 38.487 0.052 0.000 1.003 173 N HN 0.127 nan 8.380 nan 0.000 0.424 174 A N 1.246 124.097 122.820 0.052 0.000 1.972 174 A HA -0.041 4.269 4.320 -0.016 0.000 0.219 174 A C 2.236 179.830 177.584 0.017 0.000 1.169 174 A CA 0.691 52.757 52.037 0.049 0.000 0.635 174 A CB -0.581 18.460 19.000 0.067 0.000 0.810 174 A HN 0.294 nan 8.150 nan 0.000 0.446 175 L N -0.982 120.247 121.223 0.011 0.000 2.027 175 L HA -0.165 4.165 4.340 -0.016 0.000 0.206 175 L C 2.512 179.367 176.870 -0.025 0.000 1.074 175 L CA 2.395 57.230 54.840 -0.010 0.000 0.745 175 L CB -0.353 41.704 42.059 -0.002 0.000 0.898 175 L HN 0.424 nan 8.230 nan 0.000 0.433 176 K N 0.486 120.879 120.400 -0.011 0.000 2.002 176 K HA -0.192 4.118 4.320 -0.016 0.000 0.209 176 K C 1.920 178.501 176.600 -0.032 0.000 1.048 176 K CA 1.732 58.009 56.287 -0.016 0.000 0.930 176 K CB -0.362 32.139 32.500 0.002 0.000 0.714 176 K HN 0.284 nan 8.250 nan 0.000 0.438 177 I N 0.299 120.861 120.570 -0.012 0.000 2.113 177 I HA -0.375 3.785 4.170 -0.016 0.000 0.242 177 I C 2.456 178.475 176.117 -0.164 0.000 1.064 177 I CA 1.768 63.059 61.300 -0.015 0.000 1.320 177 I CB -0.263 37.782 38.000 0.075 0.000 1.028 177 I HN 0.343 nan 8.210 nan 0.000 0.406 178 M N 0.721 120.211 119.600 -0.183 0.000 2.065 178 M HA -0.251 4.219 4.480 -0.016 0.000 0.259 178 M C 2.083 178.230 176.300 -0.254 0.000 1.069 178 M CA 1.937 57.057 55.300 -0.300 0.000 1.110 178 M CB -0.452 32.044 32.600 -0.173 0.000 1.328 178 M HN 0.102 nan 8.290 nan 0.000 0.405 179 E N -0.382 119.729 120.200 -0.148 0.000 2.070 179 E HA -0.241 4.100 4.350 -0.016 0.000 0.197 179 E C 1.758 178.288 176.600 -0.116 0.000 1.004 179 E CA 1.512 57.846 56.400 -0.110 0.000 0.805 179 E CB -0.254 29.406 29.700 -0.068 0.000 0.744 179 E HN 0.566 nan 8.360 nan 0.000 0.451 180 N N 0.410 119.042 118.700 -0.113 0.000 2.120 180 N HA -0.139 4.592 4.740 -0.016 0.000 0.188 180 N C 1.637 177.064 175.510 -0.137 0.000 1.024 180 N CA 1.308 54.303 53.050 -0.091 0.000 0.852 180 N CB -0.429 38.027 38.487 -0.051 0.000 1.003 180 N HN 0.145 nan 8.380 nan 0.000 0.424 181 A N 1.103 123.754 122.820 -0.281 0.000 1.902 181 A HA -0.029 4.282 4.320 -0.016 0.000 0.217 181 A C 2.375 179.817 177.584 -0.237 0.000 1.181 181 A CA 0.873 52.685 52.037 -0.375 0.000 0.623 181 A CB -0.704 17.656 19.000 -1.066 0.000 0.818 181 A HN 0.205 nan 8.150 nan 0.000 0.443 182 L N -0.906 120.185 121.223 -0.220 0.000 2.056 182 L HA -0.151 4.179 4.340 -0.016 0.000 0.207 182 L C 2.807 179.625 176.870 -0.087 0.000 1.078 182 L CA 1.718 56.475 54.840 -0.138 0.000 0.749 182 L CB -0.837 41.148 42.059 -0.124 0.000 0.901 182 L HN 0.332 nan 8.230 nan 0.000 0.433 183 T N -0.121 114.385 114.554 -0.079 0.000 2.674 183 T HA -0.166 4.175 4.350 -0.016 0.000 0.265 183 T C 1.969 176.647 174.700 -0.036 0.000 1.039 183 T CA 1.403 63.474 62.100 -0.050 0.000 1.150 183 T CB -0.254 68.588 68.868 -0.043 0.000 0.864 183 T HN 0.435 nan 8.240 nan 0.000 0.427 184 A N 1.519 124.317 122.820 -0.037 0.000 2.070 184 A HA -0.069 4.241 4.320 -0.016 0.000 0.220 184 A C 1.779 179.359 177.584 -0.006 0.000 1.159 184 A CA 1.483 53.512 52.037 -0.013 0.000 0.656 184 A CB -0.500 18.501 19.000 0.002 0.000 0.800 184 A HN 0.539 nan 8.150 nan 0.000 0.453 185 N N -0.608 118.080 118.700 -0.020 0.000 2.238 185 N HA 0.078 4.809 4.740 -0.016 0.000 0.222 185 N C 0.124 175.626 175.510 -0.013 0.000 1.133 185 N CA 0.297 53.343 53.050 -0.006 0.000 0.854 185 N CB 0.133 38.620 38.487 -0.000 0.000 1.041 185 N HN 0.477 nan 8.380 nan 0.000 0.510 186 N N 1.960 120.648 118.700 -0.020 0.000 2.699 186 N HA -0.296 4.435 4.740 -0.016 0.000 0.256 186 N C -0.791 174.705 175.510 -0.024 0.000 0.993 186 N CA 0.893 53.932 53.050 -0.019 0.000 0.759 186 N CB -1.260 37.221 38.487 -0.010 0.000 0.906 186 N HN 0.263 nan 8.380 nan 0.000 0.541 187 N N -2.127 116.551 118.700 -0.037 0.000 2.815 187 N HA -0.242 4.488 4.740 -0.016 0.000 0.247 187 N C -0.965 174.526 175.510 -0.033 0.000 1.030 187 N CA 1.595 54.620 53.050 -0.042 0.000 0.881 187 N CB -0.962 37.503 38.487 -0.038 0.000 1.134 187 N HN 0.763 nan 8.380 nan 0.000 0.582 188 K N 0.780 121.168 120.400 -0.020 0.000 2.307 188 K HA 0.322 4.633 4.320 -0.016 0.000 0.240 188 K C -0.083 176.517 176.600 -0.001 0.000 1.214 188 K CA 0.289 56.572 56.287 -0.007 0.000 1.149 188 K CB 0.184 32.687 32.500 0.005 0.000 1.668 188 K HN 0.288 nan 8.250 nan 0.000 0.314 189 I N 1.127 121.685 120.570 -0.019 0.000 2.478 189 I HA 0.102 4.263 4.170 -0.016 0.000 0.287 189 I C 0.212 176.299 176.117 -0.049 0.000 1.042 189 I CA -0.549 60.739 61.300 -0.021 0.000 1.067 189 I CB 2.018 39.992 38.000 -0.043 0.000 1.233 189 I HN 0.307 nan 8.210 nan 0.000 0.431 190 D N 4.510 124.873 120.400 -0.060 0.000 2.301 190 D HA 0.233 4.864 4.640 -0.016 0.000 0.206 190 D C 0.507 176.673 176.300 -0.222 0.000 0.979 190 D CA 0.643 54.583 54.000 -0.099 0.000 0.874 190 D CB 1.029 41.806 40.800 -0.038 0.000 0.968 190 D HN 0.553 nan 8.370 nan 0.000 0.510 191 A N 0.213 122.798 122.820 -0.391 0.000 2.574 191 A HA 0.564 4.875 4.320 -0.016 0.000 0.297 191 A C -1.367 175.964 177.584 -0.421 0.000 1.062 191 A CA -0.546 51.163 52.037 -0.547 0.000 0.686 191 A CB 1.923 20.246 19.000 -1.127 0.000 1.285 191 A HN -0.110 nan 8.150 nan 0.000 0.403 192 V N 1.802 121.571 119.914 -0.243 0.000 2.483 192 V HA 0.363 4.474 4.120 -0.016 0.000 0.297 192 V C -0.319 175.740 176.094 -0.058 0.000 1.027 192 V CA -0.549 61.712 62.300 -0.066 0.000 0.855 192 V CB 1.682 33.513 31.823 0.012 0.000 0.995 192 V HN 0.723 nan 8.190 nan 0.000 0.424 193 V N 4.526 124.428 119.914 -0.020 0.000 2.223 193 V HA 0.508 4.619 4.120 -0.016 0.000 0.249 193 V C 0.872 176.953 176.094 -0.021 0.000 1.233 193 V CA -0.274 62.021 62.300 -0.010 0.000 1.131 193 V CB 0.287 32.121 31.823 0.019 0.000 1.298 193 V HN 0.902 nan 8.190 nan 0.000 0.498 194 A N 3.147 125.967 122.820 0.000 0.000 2.316 194 A HA 0.595 4.905 4.320 -0.016 0.000 0.284 194 A C 1.123 178.725 177.584 0.030 0.000 1.115 194 A CA -0.254 51.797 52.037 0.023 0.000 0.812 194 A CB 0.794 19.818 19.000 0.040 0.000 1.064 194 A HN 0.618 nan 8.150 nan 0.000 0.489 195 S N 0.601 116.358 115.700 0.095 0.000 2.517 195 S HA 0.064 4.525 4.470 -0.016 0.000 0.214 195 S C 0.503 175.178 174.600 0.125 0.000 0.991 195 S CA 0.324 58.606 58.200 0.137 0.000 0.906 195 S CB -0.299 63.090 63.200 0.316 0.000 0.789 195 S HN 0.943 nan 8.310 nan 0.000 0.513 196 N N -0.097 118.719 118.700 0.193 0.000 2.934 196 N HA 0.239 4.969 4.740 -0.016 0.000 0.253 196 N C -0.830 174.705 175.510 0.042 0.000 1.466 196 N CA -0.516 52.556 53.050 0.035 0.000 0.858 196 N CB 0.257 38.683 38.487 -0.103 0.000 1.459 196 N HN -0.351 nan 8.380 nan 0.000 0.532 197 D N 0.172 120.567 120.400 -0.009 0.000 2.144 197 D HA 0.026 4.656 4.640 -0.016 0.000 0.199 197 D C 1.638 177.955 176.300 0.029 0.000 0.984 197 D CA 2.017 56.020 54.000 0.005 0.000 0.834 197 D CB -0.334 40.465 40.800 -0.003 0.000 0.955 197 D HN 0.674 nan 8.370 nan 0.000 0.465 198 A N 0.371 123.219 122.820 0.047 0.000 1.872 198 A HA -0.128 4.182 4.320 -0.016 0.000 0.214 198 A C 2.348 179.992 177.584 0.100 0.000 1.187 198 A CA 2.370 54.447 52.037 0.067 0.000 0.614 198 A CB -0.996 18.049 19.000 0.075 0.000 0.826 198 A HN 0.368 nan 8.150 nan 0.000 0.442 199 T N -1.629 113.021 114.554 0.160 0.000 2.777 199 T HA 0.048 4.388 4.350 -0.016 0.000 0.266 199 T C 2.027 176.779 174.700 0.086 0.000 1.040 199 T CA 1.613 63.801 62.100 0.147 0.000 1.141 199 T CB -0.753 68.239 68.868 0.207 0.000 0.868 199 T HN 0.571 nan 8.240 nan 0.000 0.444 200 A N 2.159 125.022 122.820 0.072 0.000 1.892 200 A HA 0.106 4.416 4.320 -0.016 0.000 0.218 200 A C 2.762 180.358 177.584 0.019 0.000 1.188 200 A CA 2.036 54.093 52.037 0.035 0.000 0.631 200 A CB -1.750 17.260 19.000 0.018 0.000 0.822 200 A HN 0.634 nan 8.150 nan 0.000 0.447 201 G N -0.876 107.937 108.800 0.022 0.000 2.440 201 G HA2 -0.007 3.944 3.960 -0.016 0.000 0.218 201 G HA3 -0.007 3.944 3.960 -0.016 0.000 0.218 201 G C 1.509 176.414 174.900 0.009 0.000 1.154 201 G CA 1.329 46.434 45.100 0.010 0.000 0.767 201 G HN 0.766 nan 8.290 nan 0.000 0.552 202 G N 0.874 109.688 108.800 0.022 0.000 2.408 202 G HA2 0.110 4.061 3.960 -0.016 0.000 0.217 202 G HA3 0.110 4.061 3.960 -0.016 0.000 0.217 202 G C 2.023 176.922 174.900 -0.001 0.000 1.150 202 G CA 1.412 46.521 45.100 0.015 0.000 0.776 202 G HN 0.627 nan 8.290 nan 0.000 0.542 203 A N 0.827 123.647 122.820 -0.000 0.000 1.898 203 A HA 0.085 4.395 4.320 -0.016 0.000 0.216 203 A C 2.353 179.916 177.584 -0.035 0.000 1.181 203 A CA 1.113 53.136 52.037 -0.024 0.000 0.620 203 A CB -0.360 18.633 19.000 -0.012 0.000 0.819 203 A HN 0.352 nan 8.150 nan 0.000 0.442 204 I N -0.405 120.150 120.570 -0.025 0.000 2.335 204 I HA -0.331 3.830 4.170 -0.016 0.000 0.251 204 I C 2.753 178.852 176.117 -0.030 0.000 1.129 204 I CA 1.439 62.721 61.300 -0.029 0.000 1.402 204 I CB -0.284 37.702 38.000 -0.024 0.000 1.069 204 I HN 0.461 nan 8.210 nan 0.000 0.424 205 Q N 0.206 119.991 119.800 -0.025 0.000 2.079 205 Q HA -0.146 4.184 4.340 -0.016 0.000 0.200 205 Q C 2.497 178.478 176.000 -0.031 0.000 0.974 205 Q CA 1.554 57.342 55.803 -0.024 0.000 0.840 205 Q CB -0.198 28.530 28.738 -0.017 0.000 0.898 205 Q HN 0.589 nan 8.270 nan 0.000 0.430 206 A N 0.783 123.580 122.820 -0.039 0.000 1.898 206 A HA -0.144 4.166 4.320 -0.016 0.000 0.216 206 A C 2.044 179.595 177.584 -0.056 0.000 1.181 206 A CA 1.012 53.019 52.037 -0.051 0.000 0.620 206 A CB -0.607 18.352 19.000 -0.069 0.000 0.819 206 A HN 0.270 nan 8.150 nan 0.000 0.442 207 L N -0.937 120.252 121.223 -0.057 0.000 2.046 207 L HA -0.145 4.185 4.340 -0.016 0.000 0.208 207 L C 2.878 179.721 176.870 -0.044 0.000 1.077 207 L CA 1.414 56.220 54.840 -0.056 0.000 0.747 207 L CB -0.425 41.600 42.059 -0.057 0.000 0.896 207 L HN 0.437 nan 8.230 nan 0.000 0.432 208 S N -0.316 115.361 115.700 -0.038 0.000 2.370 208 S HA -0.172 4.288 4.470 -0.016 0.000 0.226 208 S C 1.981 176.563 174.600 -0.030 0.000 1.033 208 S CA 1.259 59.440 58.200 -0.031 0.000 1.011 208 S CB -0.132 63.052 63.200 -0.028 0.000 0.852 208 S HN 0.460 nan 8.310 nan 0.000 0.457 209 A N -0.030 122.771 122.820 -0.031 0.000 2.239 209 A HA 0.094 4.404 4.320 -0.016 0.000 0.209 209 A C 1.770 179.336 177.584 -0.030 0.000 1.171 209 A CA 0.661 52.681 52.037 -0.028 0.000 0.768 209 A CB -0.095 18.888 19.000 -0.028 0.000 0.790 209 A HN 0.487 nan 8.150 nan 0.000 0.478 210 Q N -1.812 117.968 119.800 -0.034 0.000 2.189 210 Q HA 0.216 4.546 4.340 -0.016 0.000 0.223 210 Q C 0.954 176.936 176.000 -0.030 0.000 0.828 210 Q CA 0.649 56.432 55.803 -0.033 0.000 0.967 210 Q CB 0.652 29.366 28.738 -0.041 0.000 1.139 210 Q HN 0.926 nan 8.270 nan 0.000 0.497 211 G N 1.370 110.152 108.800 -0.029 0.000 2.136 211 G HA2 -0.242 3.708 3.960 -0.016 0.000 0.242 211 G HA3 -0.242 3.708 3.960 -0.016 0.000 0.242 211 G C 0.528 175.411 174.900 -0.028 0.000 0.989 211 G CA 0.357 45.442 45.100 -0.026 0.000 0.682 211 G HN 0.373 nan 8.290 nan 0.000 0.522 212 L N 1.350 122.553 121.223 -0.033 0.000 2.728 212 L HA 0.249 4.579 4.340 -0.016 0.000 0.238 212 L C 1.625 178.472 176.870 -0.038 0.000 1.143 212 L CA 0.522 55.340 54.840 -0.037 0.000 0.937 212 L CB 0.227 42.260 42.059 -0.044 0.000 1.225 212 L HN 0.461 nan 8.230 nan 0.000 0.507 213 S N -0.261 115.419 115.700 -0.034 0.000 2.549 213 S HA 0.402 4.862 4.470 -0.016 0.000 0.283 213 S C 1.341 175.922 174.600 -0.031 0.000 1.320 213 S CA 0.209 58.389 58.200 -0.034 0.000 1.058 213 S CB 1.294 64.475 63.200 -0.030 0.000 0.882 213 S HN 0.498 nan 8.310 nan 0.000 0.498 214 G N 3.180 111.960 108.800 -0.033 0.000 2.234 214 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.260 214 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.260 214 G C 0.710 175.591 174.900 -0.032 0.000 0.987 214 G CA 0.590 45.672 45.100 -0.030 0.000 0.625 214 G HN 0.701 nan 8.290 nan 0.000 0.532 215 K N -0.626 119.753 120.400 -0.035 0.000 2.348 215 K HA 0.402 4.712 4.320 -0.016 0.000 0.194 215 K C 0.522 177.094 176.600 -0.047 0.000 1.052 215 K CA 0.545 56.810 56.287 -0.036 0.000 1.004 215 K CB 1.160 33.641 32.500 -0.032 0.000 0.873 215 K HN 0.258 nan 8.250 nan 0.000 0.523 216 V N 2.197 122.077 119.914 -0.057 0.000 2.370 216 V HA 0.348 4.459 4.120 -0.016 0.000 0.283 216 V C -0.109 175.933 176.094 -0.087 0.000 1.023 216 V CA -1.149 61.104 62.300 -0.078 0.000 0.857 216 V CB 1.123 32.898 31.823 -0.080 0.000 0.985 216 V HN 0.177 nan 8.190 nan 0.000 0.443 217 A N 6.129 128.882 122.820 -0.113 0.000 2.477 217 A HA 0.684 4.994 4.320 -0.016 0.000 0.246 217 A C -0.395 177.115 177.584 -0.122 0.000 1.078 217 A CA 0.128 52.098 52.037 -0.112 0.000 0.770 217 A CB 0.113 19.038 19.000 -0.126 0.000 1.011 217 A HN 0.963 nan 8.150 nan 0.000 0.494 218 I N 1.812 122.333 120.570 -0.083 0.000 2.680 218 I HA 0.422 4.582 4.170 -0.016 0.000 0.291 218 I C 0.091 176.181 176.117 -0.045 0.000 1.244 218 I CA -0.273 60.987 61.300 -0.066 0.000 1.042 218 I CB 2.042 40.012 38.000 -0.050 0.000 1.277 218 I HN 0.813 nan 8.210 nan 0.000 0.423 219 S N 5.010 120.688 115.700 -0.037 0.000 2.738 219 S HA 1.006 5.466 4.470 -0.016 0.000 0.284 219 S C -0.038 174.547 174.600 -0.026 0.000 1.146 219 S CA -0.012 58.170 58.200 -0.029 0.000 0.997 219 S CB 1.864 65.049 63.200 -0.024 0.000 1.081 219 S HN 1.030 nan 8.310 nan 0.000 0.553 220 G N -0.960 107.817 108.800 -0.038 0.000 2.650 220 G HA2 0.594 4.544 3.960 -0.016 0.000 0.310 220 G HA3 0.594 4.544 3.960 -0.016 0.000 0.310 220 G C -1.946 172.898 174.900 -0.093 0.000 1.270 220 G CA -0.661 44.412 45.100 -0.045 0.000 0.810 220 G HN 0.920 nan 8.290 nan 0.000 0.493 221 Q N -1.190 118.545 119.800 -0.107 0.000 2.545 221 Q HA 0.463 4.794 4.340 -0.016 0.000 0.273 221 Q C -1.255 174.670 176.000 -0.124 0.000 0.975 221 Q CA -0.045 55.659 55.803 -0.166 0.000 0.876 221 Q CB 1.682 30.223 28.738 -0.329 0.000 1.472 221 Q HN 0.540 nan 8.270 nan 0.000 0.389 222 D N 0.767 121.105 120.400 -0.103 0.000 1.727 222 D HA -0.173 4.458 4.640 -0.016 0.000 0.219 222 D C 0.101 176.470 176.300 0.115 0.000 1.123 222 D CA 1.525 55.506 54.000 -0.032 0.000 1.268 222 D CB -1.373 39.412 40.800 -0.025 0.000 1.411 222 D HN 1.444 nan 8.370 nan 0.000 0.681 223 A N 0.494 123.382 122.820 0.112 0.000 2.846 223 A HA -0.197 4.114 4.320 -0.016 0.000 0.287 223 A C -0.213 177.586 177.584 0.359 0.000 1.469 223 A CA 1.325 53.478 52.037 0.193 0.000 0.757 223 A CB -1.637 17.457 19.000 0.157 0.000 1.033 223 A HN 0.305 nan 8.150 nan 0.000 0.516 224 D N -0.666 119.861 120.400 0.212 0.000 2.506 224 D HA 0.166 4.797 4.640 -0.016 0.000 0.234 224 D C 1.464 177.747 176.300 -0.029 0.000 1.143 224 D CA 0.381 54.468 54.000 0.144 0.000 0.871 224 D CB 0.352 41.178 40.800 0.044 0.000 1.190 224 D HN 0.584 nan 8.370 nan 0.000 0.459 225 L N 3.649 124.702 121.223 -0.283 0.000 1.997 225 L HA -0.299 4.031 4.340 -0.016 0.000 0.216 225 L C 2.031 178.744 176.870 -0.261 0.000 1.074 225 L CA 2.637 57.132 54.840 -0.575 0.000 0.763 225 L CB -0.976 40.780 42.059 -0.505 0.000 0.890 225 L HN 0.518 nan 8.230 nan 0.000 0.434 226 A N -0.798 121.932 122.820 -0.150 0.000 1.940 226 A HA -0.096 4.215 4.320 -0.016 0.000 0.219 226 A C 2.345 179.887 177.584 -0.070 0.000 1.176 226 A CA 1.704 53.685 52.037 -0.093 0.000 0.631 226 A CB -1.598 17.366 19.000 -0.061 0.000 0.814 226 A HN 0.596 nan 8.150 nan 0.000 0.446 227 G N 0.034 108.801 108.800 -0.055 0.000 2.418 227 G HA2 -0.149 3.802 3.960 -0.016 0.000 0.217 227 G HA3 -0.149 3.802 3.960 -0.016 0.000 0.217 227 G C 1.354 176.227 174.900 -0.044 0.000 1.158 227 G CA 1.079 46.158 45.100 -0.035 0.000 0.771 227 G HN 0.353 nan 8.290 nan 0.000 0.545 228 I N 1.091 121.623 120.570 -0.063 0.000 2.264 228 I HA -0.116 4.044 4.170 -0.016 0.000 0.248 228 I C 2.557 178.633 176.117 -0.069 0.000 1.111 228 I CA 1.160 62.421 61.300 -0.065 0.000 1.382 228 I CB -0.838 37.108 38.000 -0.091 0.000 1.060 228 I HN 0.227 nan 8.210 nan 0.000 0.418 229 K N 0.173 120.523 120.400 -0.084 0.000 2.057 229 K HA -0.096 4.215 4.320 -0.016 0.000 0.206 229 K C 2.245 178.815 176.600 -0.050 0.000 1.050 229 K CA 0.929 57.175 56.287 -0.069 0.000 0.935 229 K CB -0.094 32.360 32.500 -0.076 0.000 0.715 229 K HN 0.258 nan 8.250 nan 0.000 0.439 230 R N 0.672 121.145 120.500 -0.046 0.000 2.096 230 R HA -0.075 4.256 4.340 -0.016 0.000 0.235 230 R C 2.315 178.595 176.300 -0.033 0.000 1.127 230 R CA 1.235 57.313 56.100 -0.036 0.000 0.968 230 R CB -0.368 29.913 30.300 -0.033 0.000 0.861 230 R HN 0.196 nan 8.270 nan 0.000 0.440 231 I N 0.527 121.078 120.570 -0.033 0.000 2.179 231 I HA -0.265 3.895 4.170 -0.016 0.000 0.242 231 I C 2.646 178.746 176.117 -0.028 0.000 1.088 231 I CA 1.319 62.602 61.300 -0.029 0.000 1.357 231 I CB -0.480 37.504 38.000 -0.027 0.000 1.051 231 I HN 0.167 nan 8.210 nan 0.000 0.409 232 A N 0.729 123.531 122.820 -0.031 0.000 1.940 232 A HA -0.182 4.129 4.320 -0.016 0.000 0.219 232 A C 2.413 179.982 177.584 -0.026 0.000 1.176 232 A CA 2.016 54.036 52.037 -0.028 0.000 0.631 232 A CB -0.791 18.190 19.000 -0.032 0.000 0.814 232 A HN 0.464 nan 8.150 nan 0.000 0.446 233 A N -2.372 120.431 122.820 -0.028 0.000 2.169 233 A HA 0.396 4.707 4.320 -0.016 0.000 0.212 233 A C 1.921 179.491 177.584 -0.024 0.000 1.153 233 A CA 1.294 53.316 52.037 -0.026 0.000 0.756 233 A CB -0.753 18.230 19.000 -0.028 0.000 0.813 233 A HN 1.906 nan 8.150 nan 0.000 0.471 234 G N -1.501 107.285 108.800 -0.024 0.000 2.175 234 G HA2 -0.314 3.636 3.960 -0.016 0.000 0.244 234 G HA3 -0.314 3.636 3.960 -0.016 0.000 0.244 234 G C 1.132 176.016 174.900 -0.027 0.000 0.982 234 G CA 1.259 46.345 45.100 -0.024 0.000 0.641 234 G HN 1.298 nan 8.290 nan 0.000 0.527 235 T N -2.588 111.949 114.554 -0.028 0.000 3.067 235 T HA 0.388 4.729 4.350 -0.016 0.000 0.257 235 T C 0.845 175.526 174.700 -0.032 0.000 1.105 235 T CA 1.414 63.495 62.100 -0.030 0.000 1.104 235 T CB 0.460 69.310 68.868 -0.029 0.000 0.925 235 T HN 0.636 nan 8.240 nan 0.000 0.498 236 Q N -0.138 119.644 119.800 -0.030 0.000 2.365 236 Q HA 0.440 4.771 4.340 -0.016 0.000 0.269 236 Q C 0.218 176.200 176.000 -0.030 0.000 1.061 236 Q CA -0.544 55.241 55.803 -0.030 0.000 0.816 236 Q CB 2.009 30.731 28.738 -0.027 0.000 1.325 236 Q HN 0.110 nan 8.270 nan 0.000 0.446 237 T N 2.731 117.265 114.554 -0.032 0.000 2.770 237 T HA 0.051 4.391 4.350 -0.016 0.000 0.258 237 T C 0.231 174.917 174.700 -0.024 0.000 1.039 237 T CA 1.389 63.472 62.100 -0.029 0.000 1.143 237 T CB 0.002 68.850 68.868 -0.034 0.000 0.866 237 T HN 0.696 nan 8.240 nan 0.000 0.428 238 M N -1.158 118.428 119.600 -0.024 0.000 2.773 238 M HA 0.705 5.175 4.480 -0.016 0.000 0.270 238 M C -0.974 175.312 176.300 -0.024 0.000 1.238 238 M CA -0.806 54.482 55.300 -0.021 0.000 0.832 238 M CB 1.902 34.492 32.600 -0.016 0.000 1.672 238 M HN -0.184 nan 8.290 nan 0.000 0.480 239 T N -0.066 114.475 114.554 -0.023 0.000 2.864 239 T HA 0.839 5.179 4.350 -0.016 0.000 0.299 239 T C -1.856 172.826 174.700 -0.030 0.000 1.166 239 T CA -0.589 61.493 62.100 -0.029 0.000 1.007 239 T CB 1.823 70.682 68.868 -0.015 0.000 1.219 239 T HN 0.724 nan 8.240 nan 0.000 0.506 240 V N 3.734 123.613 119.914 -0.058 0.000 2.384 240 V HA 0.470 4.581 4.120 -0.016 0.000 0.287 240 V C -0.989 175.063 176.094 -0.070 0.000 1.020 240 V CA -0.840 61.416 62.300 -0.073 0.000 0.850 240 V CB 1.093 32.838 31.823 -0.130 0.000 0.987 240 V HN 0.813 nan 8.190 nan 0.000 0.436 241 Y N 5.098 125.262 120.300 -0.227 0.000 2.323 241 Y HA 0.530 5.069 4.550 -0.018 0.000 0.331 241 Y C 0.211 175.814 175.900 -0.494 0.000 1.092 241 Y CA -1.415 56.491 58.100 -0.322 0.000 1.150 241 Y CB 1.367 39.679 38.460 -0.247 0.000 1.200 241 Y HN 0.560 nan 8.280 nan 0.000 0.472 242 K N 8.151 127.921 120.400 -1.051 0.000 2.624 242 K HA 0.284 4.594 4.320 -0.016 0.000 0.200 242 K C -2.860 172.991 176.600 -1.249 0.000 1.036 242 K CA -1.880 53.475 56.287 -1.554 0.000 1.029 242 K CB 0.987 32.634 32.500 -1.422 0.000 1.317 242 K HN 0.424 nan 8.250 nan 0.000 0.555 243 P HA 0.027 nan 4.420 nan 0.000 0.266 243 P C 0.953 178.191 177.300 -0.103 0.000 1.215 243 P CA -0.281 62.364 63.100 -0.759 0.000 0.763 243 P CB 0.606 32.013 31.700 -0.488 0.000 0.806 244 I N 3.214 123.753 120.570 -0.052 0.000 2.163 244 I HA -0.232 3.928 4.170 -0.016 0.000 0.243 244 I C 2.534 178.745 176.117 0.156 0.000 1.085 244 I CA 2.549 63.934 61.300 0.141 0.000 1.347 244 I CB -2.062 36.043 38.000 0.177 0.000 1.044 244 I HN 0.385 nan 8.210 nan 0.000 0.408 245 T N 0.462 115.084 114.554 0.115 0.000 2.759 245 T HA -0.212 4.128 4.350 -0.016 0.000 0.269 245 T C 1.996 176.749 174.700 0.088 0.000 1.042 245 T CA 1.428 63.594 62.100 0.110 0.000 1.140 245 T CB -0.581 68.346 68.868 0.098 0.000 0.864 245 T HN 0.202 nan 8.240 nan 0.000 0.455 246 L N 0.420 121.687 121.223 0.074 0.000 2.027 246 L HA 0.179 4.509 4.340 -0.016 0.000 0.206 246 L C 2.381 179.236 176.870 -0.025 0.000 1.074 246 L CA 1.682 56.541 54.840 0.032 0.000 0.745 246 L CB -1.016 41.072 42.059 0.047 0.000 0.898 246 L HN 0.385 nan 8.230 nan 0.000 0.433 247 L N -0.165 121.044 121.223 -0.023 0.000 1.994 247 L HA -0.097 4.234 4.340 -0.016 0.000 0.208 247 L C 2.498 179.425 176.870 0.095 0.000 1.071 247 L CA 2.240 57.009 54.840 -0.118 0.000 0.745 247 L CB -1.240 40.791 42.059 -0.047 0.000 0.892 247 L HN 0.268 nan 8.230 nan 0.000 0.431 248 A N -0.334 122.641 122.820 0.259 0.000 1.858 248 A HA -0.246 4.064 4.320 -0.016 0.000 0.216 248 A C 2.124 179.848 177.584 0.232 0.000 1.190 248 A CA 1.936 54.203 52.037 0.383 0.000 0.617 248 A CB -0.999 18.197 19.000 0.326 0.000 0.827 248 A HN 0.606 nan 8.150 nan 0.000 0.443 249 N N -0.136 118.628 118.700 0.107 0.000 2.061 249 N HA -0.129 4.601 4.740 -0.016 0.000 0.193 249 N C 1.698 177.203 175.510 -0.008 0.000 1.030 249 N CA 2.144 55.205 53.050 0.019 0.000 0.856 249 N CB -0.910 37.580 38.487 0.006 0.000 1.023 249 N HN 0.531 nan 8.380 nan 0.000 0.424 250 T N 0.086 114.640 114.554 -0.000 0.000 2.951 250 T HA 0.058 4.399 4.350 -0.016 0.000 0.268 250 T C 1.839 176.540 174.700 0.001 0.000 1.073 250 T CA 1.041 63.121 62.100 -0.032 0.000 1.134 250 T CB -0.187 68.635 68.868 -0.076 0.000 0.884 250 T HN 0.338 nan 8.240 nan 0.000 0.479 251 A N 1.342 124.236 122.820 0.123 0.000 1.930 251 A HA 0.389 4.699 4.320 -0.016 0.000 0.215 251 A C 2.635 180.391 177.584 0.286 0.000 1.176 251 A CA 1.320 53.522 52.037 0.276 0.000 0.632 251 A CB -0.962 18.388 19.000 0.582 0.000 0.819 251 A HN 0.466 nan 8.150 nan 0.000 0.445 252 A N 0.418 123.228 122.820 -0.017 0.000 1.883 252 A HA -0.212 4.098 4.320 -0.016 0.000 0.217 252 A C 1.875 179.304 177.584 -0.259 0.000 1.186 252 A CA 1.791 53.473 52.037 -0.592 0.000 0.624 252 A CB -0.608 17.901 19.000 -0.819 0.000 0.822 252 A HN 0.630 nan 8.150 nan 0.000 0.444 253 E N -0.358 119.745 120.200 -0.163 0.000 2.110 253 E HA -0.123 4.217 4.350 -0.016 0.000 0.193 253 E C 1.850 178.367 176.600 -0.139 0.000 0.988 253 E CA 1.159 57.479 56.400 -0.132 0.000 0.804 253 E CB -0.286 29.352 29.700 -0.105 0.000 0.745 253 E HN 0.712 nan 8.360 nan 0.000 0.458 254 I N 1.185 121.662 120.570 -0.155 0.000 2.202 254 I HA -0.248 3.913 4.170 -0.016 0.000 0.242 254 I C 2.576 178.581 176.117 -0.186 0.000 1.091 254 I CA 0.842 61.979 61.300 -0.271 0.000 1.368 254 I CB -0.340 37.424 38.000 -0.394 0.000 1.058 254 I HN 0.090 nan 8.210 nan 0.000 0.410 255 A N 0.591 123.381 122.820 -0.049 0.000 1.873 255 A HA -0.202 4.108 4.320 -0.016 0.000 0.218 255 A C 2.449 180.021 177.584 -0.020 0.000 1.193 255 A CA 2.181 54.238 52.037 0.034 0.000 0.629 255 A CB -1.151 17.985 19.000 0.226 0.000 0.826 255 A HN 0.233 nan 8.150 nan 0.000 0.447 256 V N -0.077 119.801 119.914 -0.060 0.000 2.295 256 V HA -0.297 3.813 4.120 -0.016 0.000 0.246 256 V C 2.454 178.511 176.094 -0.063 0.000 1.049 256 V CA 2.425 64.687 62.300 -0.063 0.000 1.024 256 V CB -0.907 30.863 31.823 -0.088 0.000 0.648 256 V HN 0.661 nan 8.190 nan 0.000 0.447 257 E N -0.175 119.971 120.200 -0.089 0.000 2.070 257 E HA -0.258 4.083 4.350 -0.016 0.000 0.197 257 E C 2.239 178.794 176.600 -0.075 0.000 1.004 257 E CA 1.611 57.957 56.400 -0.090 0.000 0.805 257 E CB -0.252 29.371 29.700 -0.128 0.000 0.744 257 E HN 0.489 nan 8.360 nan 0.000 0.451 258 L N 0.016 121.187 121.223 -0.087 0.000 2.046 258 L HA -0.132 4.198 4.340 -0.016 0.000 0.208 258 L C 2.537 179.396 176.870 -0.019 0.000 1.077 258 L CA 1.173 55.981 54.840 -0.053 0.000 0.747 258 L CB -0.585 41.446 42.059 -0.048 0.000 0.896 258 L HN 0.270 nan 8.230 nan 0.000 0.432 259 G N -0.579 108.212 108.800 -0.015 0.000 2.470 259 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.220 259 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.220 259 G C 1.074 175.969 174.900 -0.009 0.000 1.121 259 G CA 0.388 45.486 45.100 -0.004 0.000 0.766 259 G HN 0.329 nan 8.290 nan 0.000 0.553 260 N N 0.762 119.451 118.700 -0.018 0.000 2.378 260 N HA 0.147 4.877 4.740 -0.016 0.000 0.243 260 N C 1.721 177.223 175.510 -0.013 0.000 1.137 260 N CA 0.659 53.699 53.050 -0.016 0.000 0.862 260 N CB 0.323 38.796 38.487 -0.024 0.000 1.116 260 N HN 0.323 nan 8.380 nan 0.000 0.499 261 G N 0.738 109.533 108.800 -0.008 0.000 2.300 261 G HA2 -0.377 3.573 3.960 -0.016 0.000 0.267 261 G HA3 -0.377 3.573 3.960 -0.016 0.000 0.267 261 G C 0.412 175.311 174.900 -0.002 0.000 0.980 261 G CA 0.698 45.797 45.100 -0.002 0.000 0.635 261 G HN 0.491 nan 8.290 nan 0.000 0.552 262 Q N 0.902 120.695 119.800 -0.013 0.000 2.454 262 Q HA 0.383 4.713 4.340 -0.016 0.000 0.247 262 Q C 0.381 176.373 176.000 -0.013 0.000 1.028 262 Q CA 0.244 56.039 55.803 -0.015 0.000 0.910 262 Q CB 0.281 29.002 28.738 -0.028 0.000 1.276 262 Q HN 0.541 nan 8.270 nan 0.000 0.489 263 E N 3.172 123.372 120.200 0.001 0.000 2.121 263 E HA 0.355 4.695 4.350 -0.016 0.000 0.255 263 E C -2.551 174.064 176.600 0.025 0.000 0.906 263 E CA -2.172 54.245 56.400 0.028 0.000 0.745 263 E CB 0.690 30.424 29.700 0.056 0.000 1.155 263 E HN 0.325 nan 8.360 nan 0.000 0.424 264 P HA 0.158 nan 4.420 nan 0.000 0.272 264 P C -0.685 176.644 177.300 0.048 0.000 1.240 264 P CA -0.580 62.453 63.100 -0.111 0.000 0.791 264 P CB 0.546 31.985 31.700 -0.434 0.000 0.978 265 K N 0.657 121.080 120.400 0.038 0.000 2.402 265 K HA 0.447 4.757 4.320 -0.016 0.000 0.285 265 K C -0.048 176.705 176.600 0.255 0.000 1.054 265 K CA 0.309 56.662 56.287 0.111 0.000 1.001 265 K CB -0.342 32.187 32.500 0.048 0.000 0.946 265 K HN 0.482 nan 8.250 nan 0.000 0.473 266 A N 3.381 126.341 122.820 0.233 0.000 2.318 266 A HA 0.253 4.563 4.320 -0.016 0.000 0.317 266 A C 0.183 177.793 177.584 0.043 0.000 1.159 266 A CA -0.795 51.336 52.037 0.156 0.000 0.799 266 A CB 0.593 19.607 19.000 0.024 0.000 1.194 266 A HN 0.741 nan 8.150 nan 0.000 0.479 267 D N 0.829 121.237 120.400 0.014 0.000 2.104 267 D HA -0.061 4.570 4.640 -0.016 0.000 0.194 267 D C 0.935 177.226 176.300 -0.014 0.000 0.994 267 D CA 2.370 56.368 54.000 -0.003 0.000 0.830 267 D CB 0.325 41.117 40.800 -0.013 0.000 0.959 267 D HN 0.584 nan 8.370 nan 0.000 0.452 268 T N -2.202 112.327 114.554 -0.041 0.000 2.626 268 T HA 0.327 4.667 4.350 -0.016 0.000 0.299 268 T C -1.536 173.124 174.700 -0.067 0.000 1.181 268 T CA -0.437 61.640 62.100 -0.038 0.000 1.053 268 T CB 1.726 70.582 68.868 -0.021 0.000 1.566 268 T HN -0.232 nan 8.240 nan 0.000 0.486 269 T N 2.142 116.665 114.554 -0.051 0.000 3.008 269 T HA 0.553 4.893 4.350 -0.016 0.000 0.328 269 T C -0.944 173.727 174.700 -0.048 0.000 1.020 269 T CA -0.414 61.649 62.100 -0.063 0.000 1.043 269 T CB 0.017 68.857 68.868 -0.046 0.000 1.010 269 T HN 0.379 nan 8.240 nan 0.000 0.466 270 L N 3.761 124.952 121.223 -0.052 0.000 2.312 270 L HA 0.505 4.835 4.340 -0.016 0.000 0.281 270 L C 0.840 177.665 176.870 -0.074 0.000 1.070 270 L CA -0.912 53.897 54.840 -0.052 0.000 0.805 270 L CB 0.849 42.879 42.059 -0.048 0.000 1.174 270 L HN 0.474 nan 8.230 nan 0.000 0.434 271 N N 2.939 121.598 118.700 -0.068 0.000 2.488 271 N HA 0.015 4.745 4.740 -0.016 0.000 0.274 271 N C 0.112 175.568 175.510 -0.090 0.000 1.111 271 N CA -0.189 52.820 53.050 -0.068 0.000 0.974 271 N CB 0.980 39.436 38.487 -0.051 0.000 1.089 271 N HN 0.654 nan 8.380 nan 0.000 0.465 272 N N 2.787 121.432 118.700 -0.091 0.000 2.235 272 N HA 0.068 4.798 4.740 -0.016 0.000 0.209 272 N C 0.677 176.141 175.510 -0.077 0.000 1.122 272 N CA 0.182 53.169 53.050 -0.106 0.000 0.845 272 N CB 0.035 38.449 38.487 -0.122 0.000 1.004 272 N HN 0.699 nan 8.380 nan 0.000 0.499 273 G N 0.379 109.143 108.800 -0.061 0.000 2.182 273 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.248 273 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.248 273 G C 0.103 174.980 174.900 -0.039 0.000 1.042 273 G CA 0.610 45.681 45.100 -0.048 0.000 0.775 273 G HN 0.580 nan 8.290 nan 0.000 0.501 274 L N -1.828 119.372 121.223 -0.038 0.000 3.160 274 L HA 0.460 4.791 4.340 -0.016 0.000 0.335 274 L C 0.320 177.175 176.870 -0.026 0.000 1.008 274 L CA 1.918 56.741 54.840 -0.028 0.000 1.459 274 L CB -0.230 41.814 42.059 -0.025 0.000 2.451 274 L HN 0.760 nan 8.230 nan 0.000 0.588 275 K N -1.186 119.195 120.400 -0.033 0.000 2.578 275 K HA 0.374 4.684 4.320 -0.016 0.000 0.287 275 K C -1.552 175.025 176.600 -0.038 0.000 1.010 275 K CA -0.745 55.525 56.287 -0.029 0.000 0.889 275 K CB 1.014 33.502 32.500 -0.020 0.000 1.514 275 K HN -0.165 nan 8.250 nan 0.000 0.424 276 D N 2.096 122.477 120.400 -0.033 0.000 2.422 276 D HA 0.166 4.796 4.640 -0.016 0.000 0.227 276 D C -0.359 175.912 176.300 -0.048 0.000 1.190 276 D CA -0.157 53.819 54.000 -0.040 0.000 0.905 276 D CB 1.294 42.075 40.800 -0.031 0.000 1.034 276 D HN 0.244 nan 8.370 nan 0.000 0.507 277 V N 4.569 124.443 119.914 -0.067 0.000 2.455 277 V HA 0.150 4.260 4.120 -0.016 0.000 0.273 277 V C -1.953 174.051 176.094 -0.150 0.000 1.045 277 V CA -1.568 60.681 62.300 -0.084 0.000 0.976 277 V CB 0.892 32.666 31.823 -0.081 0.000 0.993 277 V HN 0.265 nan 8.190 nan 0.000 0.475 278 P HA 0.199 nan 4.420 nan 0.000 0.268 278 P C -0.557 176.269 177.300 -0.790 0.000 1.205 278 P CA 0.245 63.111 63.100 -0.390 0.000 0.771 278 P CB 0.510 32.026 31.700 -0.307 0.000 0.858 279 S N 2.317 117.634 115.700 -0.640 0.000 2.547 279 S HA 0.436 4.896 4.470 -0.016 0.000 0.281 279 S C -0.698 173.700 174.600 -0.336 0.000 1.118 279 S CA -0.822 57.059 58.200 -0.531 0.000 0.947 279 S CB 1.774 64.904 63.200 -0.117 0.000 1.053 279 S HN 0.297 nan 8.310 nan 0.000 0.482 280 R N 2.541 122.935 120.500 -0.177 0.000 2.215 280 R HA 0.428 4.759 4.340 -0.016 0.000 0.336 280 R C -1.289 174.911 176.300 -0.166 0.000 0.996 280 R CA -0.393 55.690 56.100 -0.028 0.000 0.847 280 R CB 0.360 30.737 30.300 0.128 0.000 1.127 280 R HN 0.593 nan 8.270 nan 0.000 0.465 281 L N 6.885 128.030 121.223 -0.130 0.000 2.313 281 L HA 0.350 4.680 4.340 -0.016 0.000 0.273 281 L C 0.071 176.871 176.870 -0.117 0.000 1.028 281 L CA -0.528 54.234 54.840 -0.130 0.000 0.871 281 L CB 1.020 43.053 42.059 -0.043 0.000 1.242 281 L HN 0.453 nan 8.230 nan 0.000 0.434 282 L N 2.153 123.226 121.223 -0.251 0.000 2.461 282 L HA 0.143 4.473 4.340 -0.016 0.000 0.272 282 L C 0.742 177.620 176.870 0.014 0.000 1.197 282 L CA 0.036 54.717 54.840 -0.265 0.000 0.836 282 L CB 0.499 42.086 42.059 -0.787 0.000 1.105 282 L HN 0.491 nan 8.230 nan 0.000 0.477 283 T N 3.814 118.415 114.554 0.079 0.000 2.779 283 T HA 0.227 4.567 4.350 -0.016 0.000 0.296 283 T C -2.074 172.794 174.700 0.279 0.000 0.938 283 T CA -0.809 61.384 62.100 0.155 0.000 1.119 283 T CB 0.631 69.551 68.868 0.086 0.000 0.891 283 T HN 0.419 nan 8.240 nan 0.000 0.526 284 P HA 0.404 nan 4.420 nan 0.000 0.278 284 P C -0.751 176.547 177.300 -0.002 0.000 1.258 284 P CA -0.703 62.414 63.100 0.028 0.000 0.811 284 P CB 0.919 32.572 31.700 -0.077 0.000 1.063 285 I N 1.360 121.892 120.570 -0.063 0.000 2.339 285 I HA 0.177 4.338 4.170 -0.016 0.000 0.290 285 I C 0.499 176.632 176.117 0.026 0.000 0.994 285 I CA -0.521 60.792 61.300 0.021 0.000 1.191 285 I CB 0.784 38.841 38.000 0.096 0.000 1.343 285 I HN 0.318 nan 8.210 nan 0.000 0.458 286 D N 6.581 126.997 120.400 0.026 0.000 2.358 286 D HA 0.162 4.792 4.640 -0.016 0.000 0.258 286 D C -0.666 175.647 176.300 0.022 0.000 1.223 286 D CA 0.099 54.109 54.000 0.017 0.000 0.886 286 D CB 1.041 41.851 40.800 0.016 0.000 1.120 286 D HN 0.132 nan 8.370 nan 0.000 0.482 287 V N 5.540 125.461 119.914 0.012 0.000 2.370 287 V HA 0.380 4.490 4.120 -0.016 0.000 0.283 287 V C 0.330 176.419 176.094 -0.008 0.000 1.023 287 V CA -0.718 61.581 62.300 -0.001 0.000 0.857 287 V CB 1.243 33.054 31.823 -0.019 0.000 0.985 287 V HN 0.716 nan 8.190 nan 0.000 0.443 288 N N 3.375 122.070 118.700 -0.009 0.000 3.283 288 N HA 0.372 5.102 4.740 -0.016 0.000 0.338 288 N C 0.672 176.174 175.510 -0.013 0.000 1.517 288 N CA -0.998 52.045 53.050 -0.011 0.000 0.733 288 N CB 0.820 39.304 38.487 -0.006 0.000 1.797 288 N HN 0.253 nan 8.380 nan 0.000 0.637 289 K N -1.024 119.368 120.400 -0.013 0.000 2.209 289 K HA 0.032 4.342 4.320 -0.016 0.000 0.204 289 K C 0.313 176.906 176.600 -0.011 0.000 1.048 289 K CA 1.164 57.443 56.287 -0.014 0.000 0.940 289 K CB -0.164 32.327 32.500 -0.014 0.000 0.729 289 K HN 0.416 nan 8.250 nan 0.000 0.451 290 N N 1.034 119.729 118.700 -0.007 0.000 2.405 290 N HA -0.073 4.657 4.740 -0.016 0.000 0.175 290 N C 0.507 176.014 175.510 -0.004 0.000 1.051 290 N CA 0.776 53.823 53.050 -0.004 0.000 0.899 290 N CB 0.180 38.667 38.487 -0.001 0.000 1.000 290 N HN 0.396 nan 8.380 nan 0.000 0.451 291 N N 0.128 118.824 118.700 -0.005 0.000 2.235 291 N HA 0.147 4.877 4.740 -0.016 0.000 0.231 291 N C 1.055 176.556 175.510 -0.015 0.000 1.177 291 N CA -0.179 52.869 53.050 -0.005 0.000 0.874 291 N CB -0.313 38.176 38.487 0.003 0.000 1.097 291 N HN 0.071 nan 8.380 nan 0.000 0.518 292 I N 1.220 121.778 120.570 -0.020 0.000 2.127 292 I HA -0.363 3.797 4.170 -0.016 0.000 0.241 292 I C 2.134 178.234 176.117 -0.028 0.000 1.075 292 I CA 1.723 63.004 61.300 -0.031 0.000 1.334 292 I CB -0.030 37.954 38.000 -0.026 0.000 1.040 292 I HN 0.257 nan 8.210 nan 0.000 0.405 293 K N 0.483 120.874 120.400 -0.015 0.000 2.026 293 K HA -0.167 4.143 4.320 -0.016 0.000 0.208 293 K C 1.410 178.007 176.600 -0.006 0.000 1.048 293 K CA 1.806 58.088 56.287 -0.008 0.000 0.929 293 K CB -0.524 31.974 32.500 -0.003 0.000 0.713 293 K HN 0.311 nan 8.250 nan 0.000 0.439 294 D N 0.647 121.045 120.400 -0.003 0.000 2.348 294 D HA -0.078 4.553 4.640 -0.016 0.000 0.216 294 D C 1.554 177.860 176.300 0.010 0.000 0.970 294 D CA 1.648 55.653 54.000 0.007 0.000 0.889 294 D CB 0.186 40.993 40.800 0.012 0.000 0.912 294 D HN 0.603 nan 8.370 nan 0.000 0.524 295 T N -1.306 113.238 114.554 -0.017 0.000 3.587 295 T HA -0.018 4.322 4.350 -0.016 0.000 0.221 295 T C 2.218 176.832 174.700 -0.144 0.000 0.921 295 T CA 0.795 62.874 62.100 -0.035 0.000 1.426 295 T CB -0.747 68.095 68.868 -0.043 0.000 1.340 295 T HN -0.025 nan 8.240 nan 0.000 0.423 296 V N 1.071 120.804 119.914 -0.300 0.000 2.626 296 V HA 0.043 4.154 4.120 -0.016 0.000 0.252 296 V C 2.465 178.522 176.094 -0.062 0.000 1.067 296 V CA 0.787 62.876 62.300 -0.351 0.000 1.081 296 V CB -1.263 30.385 31.823 -0.291 0.000 0.686 296 V HN 0.443 nan 8.190 nan 0.000 0.468 297 I N -0.204 120.352 120.570 -0.023 0.000 2.235 297 I HA -0.026 4.134 4.170 -0.016 0.000 0.241 297 I C 2.649 178.780 176.117 0.024 0.000 1.085 297 I CA 1.165 62.475 61.300 0.017 0.000 1.378 297 I CB -1.559 36.450 38.000 0.014 0.000 1.076 297 I HN 0.257 nan 8.210 nan 0.000 0.415 298 K N 1.094 121.506 120.400 0.020 0.000 2.059 298 K HA -0.258 4.052 4.320 -0.016 0.000 0.212 298 K C 1.667 178.300 176.600 0.056 0.000 1.050 298 K CA 2.217 58.524 56.287 0.034 0.000 0.927 298 K CB -0.451 32.069 32.500 0.034 0.000 0.714 298 K HN 0.336 nan 8.250 nan 0.000 0.447 299 D N -1.490 118.955 120.400 0.075 0.000 2.263 299 D HA -0.069 4.562 4.640 -0.016 0.000 0.208 299 D C 1.027 177.404 176.300 0.129 0.000 0.971 299 D CA 1.336 55.414 54.000 0.129 0.000 0.867 299 D CB 0.091 41.029 40.800 0.230 0.000 0.929 299 D HN 0.525 nan 8.370 nan 0.000 0.492 300 G N -0.852 108.006 108.800 0.096 0.000 2.175 300 G HA2 -0.365 3.585 3.960 -0.016 0.000 0.244 300 G HA3 -0.365 3.585 3.960 -0.016 0.000 0.244 300 G C 0.902 175.848 174.900 0.076 0.000 0.982 300 G CA 0.201 45.346 45.100 0.077 0.000 0.641 300 G HN 0.322 nan 8.290 nan 0.000 0.527 301 F N 1.822 121.712 119.950 -0.101 0.000 2.095 301 F HA 0.112 4.629 4.527 -0.017 0.000 0.298 301 F C 1.572 177.075 175.800 -0.495 0.000 1.104 301 F CA 1.854 59.699 58.000 -0.258 0.000 1.232 301 F CB 0.112 38.936 39.000 -0.294 0.000 0.987 301 F HN 0.361 nan 8.300 nan 0.000 0.475 302 H N -0.817 118.239 119.070 -0.023 0.000 2.834 302 H HA 0.439 4.985 4.556 -0.017 0.000 0.369 302 H C -0.486 174.811 175.328 -0.052 0.000 1.174 302 H CA -0.985 54.999 56.048 -0.106 0.000 1.165 302 H CB 1.417 31.116 29.762 -0.105 0.000 1.820 302 H HN -0.098 nan 8.280 nan 0.000 0.558 303 K N 0.709 121.158 120.400 0.081 0.000 2.123 303 K HA 0.095 4.405 4.320 -0.016 0.000 0.259 303 K C 0.896 177.508 176.600 0.020 0.000 0.960 303 K CA -0.523 55.784 56.287 0.033 0.000 0.872 303 K CB 2.193 34.700 32.500 0.012 0.000 1.079 303 K HN 0.517 nan 8.250 nan 0.000 0.440 304 E N 1.435 121.642 120.200 0.011 0.000 2.058 304 E HA -0.227 4.113 4.350 -0.016 0.000 0.194 304 E C 1.583 178.178 176.600 -0.009 0.000 0.997 304 E CA 2.322 58.722 56.400 0.000 0.000 0.801 304 E CB -0.078 29.623 29.700 0.000 0.000 0.746 304 E HN 0.627 nan 8.360 nan 0.000 0.450 305 S N -0.273 115.422 115.700 -0.008 0.000 2.462 305 S HA -0.210 4.250 4.470 -0.016 0.000 0.243 305 S C 1.692 176.280 174.600 -0.021 0.000 1.003 305 S CA 1.403 59.595 58.200 -0.013 0.000 0.970 305 S CB -0.354 62.840 63.200 -0.010 0.000 0.762 305 S HN 0.382 nan 8.310 nan 0.000 0.510 306 E N 0.361 120.546 120.200 -0.024 0.000 2.318 306 E HA 0.204 4.544 4.350 -0.016 0.000 0.193 306 E C 0.587 177.150 176.600 -0.062 0.000 0.998 306 E CA -0.013 56.361 56.400 -0.043 0.000 0.859 306 E CB -0.035 29.637 29.700 -0.047 0.000 0.812 306 E HN 0.574 nan 8.360 nan 0.000 0.492 307 L N 0.000 121.191 121.223 -0.053 0.000 2.949 307 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 307 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 307 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502