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 2h55_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.615 176.600 0.025 0.000 1.382 16 E CA 0.000 56.410 56.400 0.018 0.000 0.976 16 E CB 0.000 29.717 29.700 0.029 0.000 0.812 17 V N 2.896 122.809 119.914 -0.001 0.000 2.370 17 V HA 0.509 4.654 4.120 0.041 0.000 0.283 17 V C 0.235 176.289 176.094 -0.065 0.000 1.023 17 V CA -0.703 61.594 62.300 -0.006 0.000 0.857 17 V CB 1.324 33.137 31.823 -0.016 0.000 0.985 17 V HN 0.711 nan 8.190 nan 0.000 0.443 18 E N 2.496 122.656 120.200 -0.066 0.000 2.216 18 E HA 0.512 4.887 4.350 0.041 0.000 0.279 18 E C -0.622 175.734 176.600 -0.407 0.000 0.997 18 E CA -0.469 55.769 56.400 -0.270 0.000 0.817 18 E CB 1.756 31.294 29.700 -0.270 0.000 1.096 18 E HN 0.621 nan 8.360 nan 0.000 0.393 19 T N 3.048 117.230 114.554 -0.621 0.000 2.797 19 T HA 0.506 4.881 4.350 0.041 0.000 0.279 19 T C -0.895 173.268 174.700 -0.896 0.000 0.991 19 T CA -0.523 61.234 62.100 -0.571 0.000 0.979 19 T CB 0.282 68.939 68.868 -0.351 0.000 0.943 19 T HN 0.203 nan 8.240 nan 0.000 0.444 20 F N 0.897 120.404 119.950 -0.738 0.000 2.593 20 F HA 0.746 5.298 4.527 0.042 0.000 0.320 20 F C 0.306 175.645 175.800 -0.768 0.000 1.060 20 F CA -1.410 56.107 58.000 -0.804 0.000 0.940 20 F CB 1.363 39.658 39.000 -1.174 0.000 1.268 20 F HN 0.590 nan 8.300 nan 0.000 0.475 21 A N 1.463 124.157 122.820 -0.210 0.000 2.301 21 A HA 0.691 5.036 4.320 0.041 0.000 0.312 21 A C -0.993 176.648 177.584 0.095 0.000 1.182 21 A CA -0.418 51.573 52.037 -0.077 0.000 0.826 21 A CB 0.053 19.055 19.000 0.002 0.000 1.134 21 A HN 0.522 nan 8.150 nan 0.000 0.501 22 F N 0.902 121.004 119.950 0.253 0.000 2.450 22 F HA 0.163 4.716 4.527 0.043 0.000 0.339 22 F C 1.448 177.347 175.800 0.165 0.000 1.146 22 F CA 0.675 58.865 58.000 0.317 0.000 1.267 22 F CB 0.666 39.808 39.000 0.236 0.000 1.178 22 F HN 0.599 nan 8.300 nan 0.000 0.585 23 Q N 1.113 121.130 119.800 0.362 0.000 2.421 23 Q HA 0.208 4.573 4.340 0.041 0.000 0.255 23 Q C 1.158 177.243 176.000 0.143 0.000 1.013 23 Q CA 0.134 56.052 55.803 0.193 0.000 0.895 23 Q CB 0.678 29.501 28.738 0.141 0.000 1.271 23 Q HN 0.853 nan 8.270 nan 0.000 0.460 24 A N 2.591 125.464 122.820 0.088 0.000 1.927 24 A HA -0.296 4.049 4.320 0.041 0.000 0.220 24 A C 1.714 179.302 177.584 0.007 0.000 1.185 24 A CA 2.090 54.155 52.037 0.048 0.000 0.639 24 A CB -0.378 18.641 19.000 0.030 0.000 0.820 24 A HN 0.820 nan 8.150 nan 0.000 0.451 25 E N -0.105 120.095 120.200 0.000 0.000 2.077 25 E HA -0.139 4.236 4.350 0.041 0.000 0.193 25 E C 1.853 178.394 176.600 -0.099 0.000 0.989 25 E CA 1.194 57.572 56.400 -0.037 0.000 0.800 25 E CB -0.249 29.438 29.700 -0.021 0.000 0.746 25 E HN 0.593 nan 8.360 nan 0.000 0.452 26 I N 0.599 121.099 120.570 -0.117 0.000 2.286 26 I HA -0.116 4.079 4.170 0.041 0.000 0.245 26 I C 2.207 178.082 176.117 -0.404 0.000 1.104 26 I CA 1.135 62.245 61.300 -0.317 0.000 1.397 26 I CB -1.480 36.353 38.000 -0.279 0.000 1.072 26 I HN 0.045 nan 8.210 nan 0.000 0.417 27 A N 0.304 122.996 122.820 -0.213 0.000 1.908 27 A HA -0.275 4.070 4.320 0.041 0.000 0.218 27 A C 2.366 179.851 177.584 -0.166 0.000 1.181 27 A CA 1.902 53.833 52.037 -0.176 0.000 0.627 27 A CB -0.757 18.254 19.000 0.020 0.000 0.818 27 A HN 0.530 nan 8.150 nan 0.000 0.445 28 Q N -0.949 118.777 119.800 -0.123 0.000 2.079 28 Q HA -0.161 4.204 4.340 0.041 0.000 0.200 28 Q C 1.994 177.918 176.000 -0.126 0.000 0.974 28 Q CA 1.596 57.338 55.803 -0.101 0.000 0.840 28 Q CB -0.235 28.458 28.738 -0.076 0.000 0.898 28 Q HN 0.568 nan 8.270 nan 0.000 0.430 29 L N 0.321 121.443 121.223 -0.169 0.000 2.017 29 L HA -0.168 4.197 4.340 0.041 0.000 0.208 29 L C 2.126 178.903 176.870 -0.156 0.000 1.073 29 L CA 1.841 56.593 54.840 -0.148 0.000 0.745 29 L CB -0.368 41.566 42.059 -0.208 0.000 0.894 29 L HN 0.316 nan 8.230 nan 0.000 0.432 30 M N -1.271 118.164 119.600 -0.275 0.000 2.117 30 M HA -0.196 4.308 4.480 0.041 0.000 0.262 30 M C 2.255 178.463 176.300 -0.152 0.000 1.065 30 M CA 1.900 57.043 55.300 -0.262 0.000 1.114 30 M CB -0.425 31.895 32.600 -0.467 0.000 1.361 30 M HN 0.251 nan 8.290 nan 0.000 0.408 31 S N 0.968 116.589 115.700 -0.131 0.000 2.382 31 S HA -0.110 4.385 4.470 0.041 0.000 0.228 31 S C 1.810 176.386 174.600 -0.040 0.000 1.027 31 S CA 1.065 59.222 58.200 -0.071 0.000 0.991 31 S CB -0.414 62.750 63.200 -0.059 0.000 0.823 31 S HN 0.458 nan 8.310 nan 0.000 0.469 32 L N 1.246 122.440 121.223 -0.049 0.000 2.046 32 L HA -0.053 4.312 4.340 0.041 0.000 0.208 32 L C 2.005 178.874 176.870 -0.002 0.000 1.077 32 L CA 1.438 56.257 54.840 -0.034 0.000 0.747 32 L CB -0.269 41.753 42.059 -0.062 0.000 0.896 32 L HN 0.267 nan 8.230 nan 0.000 0.432 33 I N -0.110 120.469 120.570 0.014 0.000 2.286 33 I HA -0.331 3.864 4.170 0.041 0.000 0.248 33 I C 2.315 178.471 176.117 0.065 0.000 1.115 33 I CA 1.480 62.811 61.300 0.052 0.000 1.392 33 I CB -0.167 37.884 38.000 0.085 0.000 1.065 33 I HN 0.289 nan 8.210 nan 0.000 0.418 34 I N 0.559 121.158 120.570 0.050 0.000 2.406 34 I HA -0.200 3.995 4.170 0.041 0.000 0.249 34 I C 1.820 177.975 176.117 0.063 0.000 1.122 34 I CA 1.031 62.369 61.300 0.063 0.000 1.431 34 I CB -0.322 37.704 38.000 0.043 0.000 1.087 34 I HN 0.302 nan 8.210 nan 0.000 0.424 35 N N -0.138 118.591 118.700 0.049 0.000 2.405 35 N HA 0.019 4.784 4.740 0.041 0.000 0.175 35 N C 0.551 176.115 175.510 0.089 0.000 1.051 35 N CA 0.419 53.506 53.050 0.061 0.000 0.899 35 N CB -0.058 38.450 38.487 0.036 0.000 1.000 35 N HN 0.157 nan 8.380 nan 0.000 0.451 36 T N 1.853 116.456 114.554 0.082 0.000 2.888 36 T HA 0.049 4.424 4.350 0.041 0.000 0.301 36 T C -0.147 174.665 174.700 0.187 0.000 1.001 36 T CA -0.279 61.889 62.100 0.114 0.000 1.147 36 T CB 0.280 69.184 68.868 0.061 0.000 0.931 36 T HN 0.006 nan 8.240 nan 0.000 0.541 37 F N 5.272 125.278 119.950 0.093 0.000 2.471 37 F HA 0.396 4.949 4.527 0.043 0.000 0.365 37 F C -0.581 175.334 175.800 0.192 0.000 1.095 37 F CA -0.863 57.203 58.000 0.109 0.000 1.174 37 F CB -0.030 39.012 39.000 0.070 0.000 1.105 37 F HN 0.557 nan 8.300 nan 0.000 0.535 38 Y N 4.840 124.830 120.300 -0.517 0.000 2.287 38 Y HA 0.230 4.800 4.550 0.033 0.000 0.325 38 Y C 0.122 175.783 175.900 -0.398 0.000 1.139 38 Y CA -0.712 57.178 58.100 -0.350 0.000 1.167 38 Y CB 1.079 39.472 38.460 -0.112 0.000 1.158 38 Y HN 0.502 nan 8.280 nan 0.000 0.434 39 S N 2.918 118.122 115.700 -0.827 0.000 2.406 39 S HA -0.132 4.362 4.470 0.041 0.000 0.228 39 S C 0.933 175.220 174.600 -0.522 0.000 1.020 39 S CA 1.069 58.915 58.200 -0.589 0.000 0.965 39 S CB -0.196 62.770 63.200 -0.389 0.000 0.798 39 S HN 0.662 nan 8.310 nan 0.000 0.488 40 N N 1.989 120.158 118.700 -0.886 0.000 3.210 40 N HA 0.085 4.850 4.740 0.041 0.000 0.314 40 N C 0.696 176.065 175.510 -0.235 0.000 1.291 40 N CA 0.053 52.794 53.050 -0.514 0.000 1.202 40 N CB -0.204 38.023 38.487 -0.433 0.000 1.475 40 N HN 0.269 nan 8.380 nan 0.000 0.554 41 K N 0.037 120.393 120.400 -0.074 0.000 2.211 41 K HA -0.153 4.192 4.320 0.041 0.000 0.203 41 K C 1.413 178.130 176.600 0.194 0.000 1.050 41 K CA 1.061 57.421 56.287 0.122 0.000 0.945 41 K CB 0.120 32.677 32.500 0.096 0.000 0.732 41 K HN 0.612 nan 8.250 nan 0.000 0.451 42 E N 1.623 121.933 120.200 0.184 0.000 2.333 42 E HA -0.219 4.156 4.350 0.041 0.000 0.200 42 E C 1.671 178.197 176.600 -0.124 0.000 1.010 42 E CA 1.257 57.728 56.400 0.118 0.000 0.841 42 E CB -0.747 29.100 29.700 0.245 0.000 0.757 42 E HN 0.475 nan 8.360 nan 0.000 0.508 43 I N -0.145 120.381 120.570 -0.074 0.000 2.850 43 I HA -0.114 4.081 4.170 0.041 0.000 0.266 43 I C 2.161 178.138 176.117 -0.233 0.000 1.257 43 I CA 0.647 61.804 61.300 -0.238 0.000 1.465 43 I CB -0.961 36.951 38.000 -0.146 0.000 1.091 43 I HN 0.151 nan 8.210 nan 0.000 0.467 44 F N 0.569 120.415 119.950 -0.173 0.000 2.171 44 F HA -0.115 4.439 4.527 0.044 0.000 0.300 44 F C 1.946 177.637 175.800 -0.182 0.000 1.090 44 F CA 1.255 59.140 58.000 -0.192 0.000 1.293 44 F CB -1.217 37.635 39.000 -0.247 0.000 1.013 44 F HN 0.163 nan 8.300 nan 0.000 0.486 45 L N 1.330 121.589 121.223 -1.606 0.000 2.017 45 L HA -0.110 4.255 4.340 0.041 0.000 0.208 45 L C 2.838 179.442 176.870 -0.444 0.000 1.073 45 L CA 1.955 56.160 54.840 -1.058 0.000 0.745 45 L CB -0.991 40.454 42.059 -1.024 0.000 0.894 45 L HN 0.344 nan 8.230 nan 0.000 0.432 46 R N -0.746 119.535 120.500 -0.365 0.000 2.091 46 R HA -0.178 4.187 4.340 0.041 0.000 0.238 46 R C 1.978 178.187 176.300 -0.152 0.000 1.136 46 R CA 1.614 57.595 56.100 -0.198 0.000 0.959 46 R CB -0.189 29.986 30.300 -0.209 0.000 0.856 46 R HN 0.403 nan 8.270 nan 0.000 0.437 47 E N 0.848 120.950 120.200 -0.164 0.000 2.072 47 E HA -0.166 4.209 4.350 0.041 0.000 0.191 47 E C 2.146 178.699 176.600 -0.077 0.000 0.985 47 E CA 1.060 57.398 56.400 -0.104 0.000 0.801 47 E CB -0.207 29.439 29.700 -0.090 0.000 0.750 47 E HN 0.447 nan 8.360 nan 0.000 0.452 48 L N 0.290 121.460 121.223 -0.088 0.000 2.109 48 L HA -0.063 4.302 4.340 0.041 0.000 0.207 48 L C 2.551 179.383 176.870 -0.064 0.000 1.086 48 L CA 0.716 55.526 54.840 -0.050 0.000 0.760 48 L CB -0.356 41.682 42.059 -0.035 0.000 0.910 48 L HN 0.062 nan 8.230 nan 0.000 0.437 49 I N -0.743 119.776 120.570 -0.084 0.000 2.315 49 I HA -0.240 3.955 4.170 0.041 0.000 0.248 49 I C 2.575 178.670 176.117 -0.037 0.000 1.117 49 I CA 0.975 62.239 61.300 -0.061 0.000 1.404 49 I CB -0.144 37.820 38.000 -0.060 0.000 1.071 49 I HN 0.158 nan 8.210 nan 0.000 0.419 50 S N 0.748 116.425 115.700 -0.039 0.000 2.402 50 S HA -0.120 4.374 4.470 0.041 0.000 0.229 50 S C 1.730 176.312 174.600 -0.030 0.000 1.021 50 S CA 1.067 59.254 58.200 -0.021 0.000 0.974 50 S CB -0.271 62.911 63.200 -0.030 0.000 0.800 50 S HN 0.439 nan 8.310 nan 0.000 0.484 51 N N 1.432 120.104 118.700 -0.047 0.000 2.188 51 N HA 0.020 4.785 4.740 0.041 0.000 0.184 51 N C 1.833 177.298 175.510 -0.075 0.000 1.018 51 N CA 0.957 53.970 53.050 -0.061 0.000 0.858 51 N CB -0.552 37.897 38.487 -0.063 0.000 0.989 51 N HN 0.225 nan 8.380 nan 0.000 0.426 52 S N 0.154 115.807 115.700 -0.078 0.000 2.356 52 S HA -0.111 4.384 4.470 0.041 0.000 0.223 52 S C 2.086 176.609 174.600 -0.127 0.000 1.032 52 S CA 1.119 59.253 58.200 -0.110 0.000 1.005 52 S CB -0.399 62.736 63.200 -0.109 0.000 0.867 52 S HN 0.377 nan 8.310 nan 0.000 0.449 53 S N 1.308 116.974 115.700 -0.056 0.000 2.370 53 S HA -0.180 4.315 4.470 0.041 0.000 0.226 53 S C 1.468 176.078 174.600 0.015 0.000 1.033 53 S CA 1.533 59.746 58.200 0.022 0.000 1.011 53 S CB -0.578 62.708 63.200 0.144 0.000 0.852 53 S HN 0.396 nan 8.310 nan 0.000 0.457 54 D N 1.269 121.664 120.400 -0.009 0.000 2.117 54 D HA 0.014 4.679 4.640 0.041 0.000 0.197 54 D C 2.197 178.473 176.300 -0.040 0.000 0.987 54 D CA 1.309 55.301 54.000 -0.013 0.000 0.829 54 D CB -0.656 40.125 40.800 -0.032 0.000 0.961 54 D HN 0.496 nan 8.370 nan 0.000 0.460 55 A N 0.384 123.156 122.820 -0.079 0.000 1.969 55 A HA -0.076 4.269 4.320 0.041 0.000 0.218 55 A C 2.345 179.857 177.584 -0.120 0.000 1.169 55 A CA 0.759 52.741 52.037 -0.092 0.000 0.635 55 A CB -0.623 18.311 19.000 -0.110 0.000 0.810 55 A HN 0.192 nan 8.150 nan 0.000 0.445 56 L N -0.667 120.426 121.223 -0.216 0.000 2.072 56 L HA -0.146 4.219 4.340 0.041 0.000 0.205 56 L C 2.039 178.837 176.870 -0.120 0.000 1.079 56 L CA 1.200 55.826 54.840 -0.358 0.000 0.752 56 L CB -0.558 40.886 42.059 -1.026 0.000 0.906 56 L HN 0.256 nan 8.230 nan 0.000 0.436 57 D N 0.186 120.602 120.400 0.027 0.000 2.123 57 D HA -0.221 4.444 4.640 0.041 0.000 0.196 57 D C 2.102 178.472 176.300 0.117 0.000 0.992 57 D CA 1.243 55.340 54.000 0.162 0.000 0.833 57 D CB -0.002 40.877 40.800 0.131 0.000 0.954 57 D HN 0.196 nan 8.370 nan 0.000 0.455 58 K N 0.000 120.434 120.400 0.057 0.000 2.025 58 K HA -0.125 4.220 4.320 0.041 0.000 0.207 58 K C 2.098 178.758 176.600 0.100 0.000 1.049 58 K CA 0.621 56.956 56.287 0.080 0.000 0.933 58 K CB -0.168 32.352 32.500 0.032 0.000 0.714 58 K HN -0.009 nan 8.250 nan 0.000 0.438 59 I N 1.452 122.039 120.570 0.028 0.000 2.315 59 I HA -0.202 3.993 4.170 0.041 0.000 0.248 59 I C 2.295 178.432 176.117 0.034 0.000 1.117 59 I CA 1.279 62.580 61.300 0.001 0.000 1.404 59 I CB -0.275 37.693 38.000 -0.055 0.000 1.071 59 I HN 0.132 nan 8.210 nan 0.000 0.419 60 R N -0.868 119.675 120.500 0.071 0.000 2.073 60 R HA -0.267 4.098 4.340 0.041 0.000 0.234 60 R C 2.515 178.871 176.300 0.093 0.000 1.134 60 R CA 2.027 58.183 56.100 0.093 0.000 0.952 60 R CB -0.748 29.649 30.300 0.160 0.000 0.850 60 R HN 0.467 nan 8.270 nan 0.000 0.433 61 Y N 1.764 122.080 120.300 0.028 0.000 2.128 61 Y HA -0.203 4.373 4.550 0.042 0.000 0.284 61 Y C 1.792 177.699 175.900 0.010 0.000 1.154 61 Y CA 2.142 60.254 58.100 0.019 0.000 1.149 61 Y CB -0.096 38.375 38.460 0.018 0.000 0.976 61 Y HN 0.194 nan 8.280 nan 0.000 0.505 62 E N -0.433 119.756 120.200 -0.018 0.000 2.150 62 E HA -0.172 4.203 4.350 0.041 0.000 0.193 62 E C 2.282 178.805 176.600 -0.129 0.000 0.985 62 E CA 1.335 57.674 56.400 -0.102 0.000 0.814 62 E CB -0.296 29.419 29.700 0.025 0.000 0.752 62 E HN 0.616 nan 8.360 nan 0.000 0.466 63 S N 1.083 116.734 115.700 -0.082 0.000 2.447 63 S HA -0.073 4.422 4.470 0.041 0.000 0.233 63 S C 2.054 176.599 174.600 -0.091 0.000 1.006 63 S CA 0.472 58.632 58.200 -0.067 0.000 0.957 63 S CB -0.389 62.791 63.200 -0.033 0.000 0.773 63 S HN 0.182 nan 8.310 nan 0.000 0.507 64 L N 1.734 122.870 121.223 -0.145 0.000 2.141 64 L HA -0.053 4.312 4.340 0.041 0.000 0.209 64 L C 2.843 179.627 176.870 -0.143 0.000 1.094 64 L CA 1.617 56.370 54.840 -0.145 0.000 0.763 64 L CB -0.954 40.990 42.059 -0.192 0.000 0.908 64 L HN 0.637 nan 8.230 nan 0.000 0.437 65 T N -5.787 108.662 114.554 -0.175 0.000 3.022 65 T HA 0.037 4.412 4.350 0.041 0.000 0.250 65 T C 0.387 175.039 174.700 -0.080 0.000 1.060 65 T CA -0.123 61.902 62.100 -0.125 0.000 1.013 65 T CB 0.297 69.079 68.868 -0.144 0.000 0.982 65 T HN 0.029 nan 8.240 nan 0.000 0.508 66 D N 1.301 121.655 120.400 -0.076 0.000 2.472 66 D HA 0.363 5.028 4.640 0.041 0.000 0.248 66 D C -2.433 173.841 176.300 -0.043 0.000 1.271 66 D CA -2.212 51.760 54.000 -0.047 0.000 0.888 66 D CB 1.687 42.466 40.800 -0.036 0.000 1.337 66 D HN -0.118 nan 8.370 nan 0.000 0.526 67 P HA -0.152 nan 4.420 nan 0.000 0.218 67 P C 1.383 178.669 177.300 -0.024 0.000 1.146 67 P CA 1.104 64.186 63.100 -0.030 0.000 0.813 67 P CB 0.214 31.899 31.700 -0.025 0.000 0.778 68 S N -0.727 114.960 115.700 -0.021 0.000 2.474 68 S HA -0.107 4.388 4.470 0.041 0.000 0.235 68 S C 1.656 176.244 174.600 -0.020 0.000 0.997 68 S CA 0.837 59.028 58.200 -0.016 0.000 0.949 68 S CB -0.859 62.334 63.200 -0.012 0.000 0.766 68 S HN 0.189 nan 8.310 nan 0.000 0.517 69 K N 0.615 120.999 120.400 -0.026 0.000 2.442 69 K HA 0.197 4.542 4.320 0.041 0.000 0.198 69 K C 1.110 177.686 176.600 -0.040 0.000 1.042 69 K CA 0.605 56.870 56.287 -0.037 0.000 0.958 69 K CB -0.244 32.230 32.500 -0.044 0.000 0.766 69 K HN 0.444 nan 8.250 nan 0.000 0.474 70 L N 0.530 121.736 121.223 -0.028 0.000 2.628 70 L HA 0.024 4.389 4.340 0.041 0.000 0.229 70 L C 0.654 177.515 176.870 -0.017 0.000 1.137 70 L CA -0.074 54.753 54.840 -0.022 0.000 0.909 70 L CB 0.146 42.196 42.059 -0.014 0.000 1.137 70 L HN 0.033 nan 8.230 nan 0.000 0.470 71 D N 0.072 120.462 120.400 -0.017 0.000 2.310 71 D HA -0.115 4.550 4.640 0.041 0.000 0.212 71 D C 1.986 178.280 176.300 -0.011 0.000 0.965 71 D CA 1.206 55.199 54.000 -0.012 0.000 0.879 71 D CB 0.207 41.001 40.800 -0.010 0.000 0.921 71 D HN 0.311 nan 8.370 nan 0.000 0.510 72 S N -0.698 114.992 115.700 -0.017 0.000 2.631 72 S HA 0.406 4.901 4.470 0.041 0.000 0.217 72 S C 0.949 175.544 174.600 -0.009 0.000 0.958 72 S CA 0.048 58.239 58.200 -0.015 0.000 0.920 72 S CB 0.579 63.763 63.200 -0.027 0.000 0.776 72 S HN 0.230 nan 8.310 nan 0.000 0.517 73 G N 2.073 110.870 108.800 -0.006 0.000 2.621 73 G HA2 0.096 4.080 3.960 0.041 0.000 0.355 73 G HA3 0.096 4.080 3.960 0.041 0.000 0.355 73 G C -0.123 174.780 174.900 0.005 0.000 1.509 73 G CA -0.376 44.727 45.100 0.005 0.000 1.000 73 G HN 0.267 nan 8.290 nan 0.000 0.646 74 K N 0.850 121.253 120.400 0.005 0.000 2.262 74 K HA 0.159 4.504 4.320 0.041 0.000 0.200 74 K C 0.777 177.388 176.600 0.018 0.000 1.049 74 K CA 0.538 56.829 56.287 0.007 0.000 0.979 74 K CB 0.767 33.268 32.500 0.001 0.000 0.773 74 K HN 0.491 nan 8.250 nan 0.000 0.474 75 E N 1.992 122.199 120.200 0.011 0.000 2.324 75 E HA 0.073 4.448 4.350 0.041 0.000 0.271 75 E C -1.007 175.655 176.600 0.104 0.000 1.028 75 E CA -0.279 56.123 56.400 0.003 0.000 0.890 75 E CB 0.489 30.115 29.700 -0.124 0.000 1.004 75 E HN 0.263 nan 8.360 nan 0.000 0.431 76 L N 7.484 128.787 121.223 0.133 0.000 2.301 76 L HA 0.405 4.770 4.340 0.041 0.000 0.278 76 L C -0.172 176.854 176.870 0.259 0.000 1.022 76 L CA -0.734 54.190 54.840 0.139 0.000 0.854 76 L CB 0.402 42.531 42.059 0.117 0.000 1.226 76 L HN 0.627 nan 8.230 nan 0.000 0.429 77 H N 3.014 122.066 119.070 -0.029 0.000 2.918 77 H HA 0.632 5.213 4.556 0.041 0.000 0.303 77 H C -1.554 173.761 175.328 -0.021 0.000 1.380 77 H CA -1.204 54.861 56.048 0.029 0.000 1.134 77 H CB 1.717 31.521 29.762 0.071 0.000 1.842 77 H HN 0.331 nan 8.280 nan 0.000 0.533 78 I N 1.380 121.881 120.570 -0.114 0.000 2.582 78 I HA 0.294 4.488 4.170 0.041 0.000 0.292 78 I C -0.873 175.166 176.117 -0.130 0.000 1.066 78 I CA -0.780 60.407 61.300 -0.189 0.000 1.053 78 I CB 1.963 39.922 38.000 -0.068 0.000 1.241 78 I HN 0.351 nan 8.210 nan 0.000 0.421 79 N N 6.641 125.222 118.700 -0.197 0.000 2.284 79 N HA 0.595 5.360 4.740 0.041 0.000 0.300 79 N C -1.221 174.166 175.510 -0.206 0.000 1.047 79 N CA -0.482 52.478 53.050 -0.150 0.000 0.821 79 N CB 2.658 40.973 38.487 -0.287 0.000 1.337 79 N HN 0.422 nan 8.380 nan 0.000 0.482 80 L N 2.998 124.139 121.223 -0.138 0.000 2.294 80 L HA 0.573 4.937 4.340 0.041 0.000 0.283 80 L C -0.336 176.434 176.870 -0.165 0.000 1.015 80 L CA -0.486 54.286 54.840 -0.113 0.000 0.831 80 L CB 0.954 43.003 42.059 -0.018 0.000 1.217 80 L HN 0.344 nan 8.230 nan 0.000 0.420 81 I N 5.748 126.174 120.570 -0.240 0.000 2.390 81 I HA 0.367 4.562 4.170 0.041 0.000 0.283 81 I C -2.289 173.786 176.117 -0.070 0.000 1.016 81 I CA -1.729 59.433 61.300 -0.230 0.000 1.151 81 I CB 1.912 39.658 38.000 -0.424 0.000 1.293 81 I HN 0.322 nan 8.210 nan 0.000 0.458 82 P HA 0.242 nan 4.420 nan 0.000 0.292 82 P C -1.245 176.077 177.300 0.036 0.000 1.283 82 P CA -0.598 62.522 63.100 0.032 0.000 0.835 82 P CB 1.834 33.571 31.700 0.062 0.000 1.017 83 N N 2.618 121.332 118.700 0.024 0.000 2.581 83 N HA 0.104 4.869 4.740 0.041 0.000 0.279 83 N C 0.581 176.108 175.510 0.028 0.000 1.124 83 N CA -0.309 52.758 53.050 0.029 0.000 0.833 83 N CB 1.234 39.732 38.487 0.018 0.000 1.338 83 N HN 0.194 nan 8.380 nan 0.000 0.533 84 K N 1.307 121.727 120.400 0.033 0.000 2.148 84 K HA -0.178 4.167 4.320 0.041 0.000 0.204 84 K C 1.414 178.032 176.600 0.030 0.000 1.050 84 K CA 1.152 57.457 56.287 0.030 0.000 0.942 84 K CB 0.281 32.798 32.500 0.027 0.000 0.724 84 K HN 0.437 nan 8.250 nan 0.000 0.446 85 Q N 1.592 121.411 119.800 0.031 0.000 2.119 85 Q HA -0.154 4.211 4.340 0.041 0.000 0.201 85 Q C 0.882 176.905 176.000 0.038 0.000 0.972 85 Q CA 1.814 57.637 55.803 0.032 0.000 0.847 85 Q CB 0.107 28.864 28.738 0.032 0.000 0.903 85 Q HN 0.193 nan 8.270 nan 0.000 0.433 86 D N -0.617 119.807 120.400 0.041 0.000 2.360 86 D HA 0.058 4.723 4.640 0.041 0.000 0.210 86 D C -0.110 176.226 176.300 0.061 0.000 1.047 86 D CA 0.182 54.215 54.000 0.056 0.000 0.854 86 D CB 0.028 40.860 40.800 0.053 0.000 0.936 86 D HN 0.252 nan 8.370 nan 0.000 0.514 87 R N 1.074 121.599 120.500 0.041 0.000 3.333 87 R HA -0.164 4.201 4.340 0.041 0.000 0.256 87 R C -0.958 175.353 176.300 0.017 0.000 1.010 87 R CA 0.931 57.053 56.100 0.037 0.000 0.680 87 R CB -2.163 28.167 30.300 0.049 0.000 1.102 87 R HN 0.334 nan 8.270 nan 0.000 0.440 88 T N -1.855 112.689 114.554 -0.017 0.000 2.907 88 T HA 0.657 5.032 4.350 0.041 0.000 0.292 88 T C -0.561 174.104 174.700 -0.058 0.000 1.043 88 T CA -1.122 60.923 62.100 -0.091 0.000 1.003 88 T CB 2.277 71.036 68.868 -0.181 0.000 1.084 88 T HN 0.176 nan 8.240 nan 0.000 0.483 89 L N 1.710 122.892 121.223 -0.069 0.000 2.372 89 L HA 0.688 5.053 4.340 0.041 0.000 0.274 89 L C -0.697 176.138 176.870 -0.058 0.000 0.988 89 L CA -0.068 54.760 54.840 -0.020 0.000 0.833 89 L CB 1.913 44.009 42.059 0.062 0.000 1.236 89 L HN 0.941 nan 8.230 nan 0.000 0.410 90 T N 6.219 120.725 114.554 -0.079 0.000 2.797 90 T HA 0.612 4.987 4.350 0.041 0.000 0.279 90 T C -0.383 174.254 174.700 -0.106 0.000 0.991 90 T CA -0.055 61.985 62.100 -0.100 0.000 0.979 90 T CB 0.929 69.721 68.868 -0.127 0.000 0.943 90 T HN 0.342 nan 8.240 nan 0.000 0.444 91 I N 3.802 124.323 120.570 -0.082 0.000 2.328 91 I HA 0.335 4.530 4.170 0.041 0.000 0.287 91 I C -0.238 175.809 176.117 -0.116 0.000 1.012 91 I CA -0.397 60.847 61.300 -0.092 0.000 1.195 91 I CB 1.185 39.151 38.000 -0.057 0.000 1.350 91 I HN 0.318 nan 8.210 nan 0.000 0.464 92 V N 5.955 125.770 119.914 -0.165 0.000 2.483 92 V HA 0.622 4.767 4.120 0.041 0.000 0.295 92 V C -0.550 175.412 176.094 -0.219 0.000 1.035 92 V CA -0.535 61.655 62.300 -0.182 0.000 0.896 92 V CB 1.815 33.506 31.823 -0.220 0.000 0.986 92 V HN 0.866 nan 8.190 nan 0.000 0.447 93 D N 1.193 121.474 120.400 -0.198 0.000 2.581 93 D HA 0.482 5.147 4.640 0.041 0.000 0.232 93 D C -0.009 176.178 176.300 -0.189 0.000 1.143 93 D CA -0.430 53.432 54.000 -0.230 0.000 0.881 93 D CB 1.991 42.675 40.800 -0.193 0.000 1.500 93 D HN 0.482 nan 8.370 nan 0.000 0.458 94 T N -1.576 112.871 114.554 -0.178 0.000 3.268 94 T HA 0.548 4.923 4.350 0.041 0.000 0.258 94 T C 0.905 175.540 174.700 -0.109 0.000 0.966 94 T CA -0.450 61.595 62.100 -0.092 0.000 0.952 94 T CB -0.217 68.660 68.868 0.015 0.000 1.132 94 T HN 0.553 nan 8.240 nan 0.000 0.536 95 G N 0.915 109.629 108.800 -0.143 0.000 2.486 95 G HA2 0.424 4.408 3.960 0.041 0.000 0.272 95 G HA3 0.424 4.408 3.960 0.041 0.000 0.272 95 G C 0.856 175.685 174.900 -0.118 0.000 1.426 95 G CA -0.685 44.327 45.100 -0.147 0.000 1.058 95 G HN 0.430 nan 8.290 nan 0.000 0.531 96 I N -0.276 120.229 120.570 -0.108 0.000 2.493 96 I HA 0.166 4.361 4.170 0.041 0.000 0.254 96 I C 1.333 177.370 176.117 -0.133 0.000 1.160 96 I CA 1.527 62.745 61.300 -0.136 0.000 1.445 96 I CB -0.490 37.464 38.000 -0.077 0.000 1.086 96 I HN 0.953 nan 8.210 nan 0.000 0.433 97 G N 0.845 109.617 108.800 -0.047 0.000 2.781 97 G HA2 -0.243 3.742 3.960 0.041 0.000 0.683 97 G HA3 -0.243 3.742 3.960 0.041 0.000 0.683 97 G C -0.577 174.403 174.900 0.132 0.000 1.390 97 G CA -0.331 44.782 45.100 0.022 0.000 0.850 97 G HN 0.220 nan 8.290 nan 0.000 0.557 98 M N 1.122 120.777 119.600 0.090 0.000 2.456 98 M HA 0.531 5.035 4.480 0.041 0.000 0.324 98 M C 0.939 177.269 176.300 0.049 0.000 1.124 98 M CA -0.449 54.867 55.300 0.027 0.000 0.959 98 M CB 2.397 34.937 32.600 -0.101 0.000 1.692 98 M HN 1.012 nan 8.290 nan 0.000 0.444 99 T N -1.889 112.619 114.554 -0.076 0.000 2.824 99 T HA 0.302 4.677 4.350 0.041 0.000 0.277 99 T C 0.877 175.477 174.700 -0.167 0.000 0.975 99 T CA -0.734 61.318 62.100 -0.081 0.000 0.966 99 T CB 1.318 70.063 68.868 -0.206 0.000 1.054 99 T HN 0.797 nan 8.240 nan 0.000 0.533 100 K N 0.022 120.246 120.400 -0.295 0.000 2.097 100 K HA -0.038 4.307 4.320 0.041 0.000 0.206 100 K C 2.405 178.824 176.600 -0.302 0.000 1.049 100 K CA 1.099 57.037 56.287 -0.582 0.000 0.933 100 K CB -0.778 31.299 32.500 -0.704 0.000 0.717 100 K HN 0.709 nan 8.250 nan 0.000 0.442 101 A N 1.459 124.161 122.820 -0.197 0.000 1.933 101 A HA -0.181 4.164 4.320 0.041 0.000 0.218 101 A C 1.622 179.120 177.584 -0.143 0.000 1.175 101 A CA 1.829 53.781 52.037 -0.141 0.000 0.628 101 A CB -0.428 18.510 19.000 -0.103 0.000 0.814 101 A HN 0.348 nan 8.150 nan 0.000 0.444 102 D N 0.283 120.587 120.400 -0.160 0.000 2.084 102 D HA -0.129 4.536 4.640 0.041 0.000 0.194 102 D C 2.015 178.198 176.300 -0.195 0.000 0.990 102 D CA 1.282 55.185 54.000 -0.162 0.000 0.826 102 D CB -0.428 40.270 40.800 -0.169 0.000 0.971 102 D HN 0.442 nan 8.370 nan 0.000 0.453 103 L N 0.413 121.501 121.223 -0.224 0.000 2.042 103 L HA -0.155 4.210 4.340 0.041 0.000 0.210 103 L C 2.506 179.267 176.870 -0.182 0.000 1.076 103 L CA 0.918 55.615 54.840 -0.237 0.000 0.749 103 L CB -0.273 41.700 42.059 -0.143 0.000 0.893 103 L HN 0.038 nan 8.230 nan 0.000 0.432 104 I N -1.399 119.060 120.570 -0.185 0.000 2.628 104 I HA -0.095 4.099 4.170 0.041 0.000 0.255 104 I C 1.932 178.003 176.117 -0.076 0.000 1.119 104 I CA 0.653 61.829 61.300 -0.206 0.000 1.448 104 I CB -0.053 37.687 38.000 -0.432 0.000 1.133 104 I HN 0.279 nan 8.210 nan 0.000 0.438 105 N N 0.007 118.663 118.700 -0.073 0.000 2.820 105 N HA 0.053 4.818 4.740 0.041 0.000 0.236 105 N C 1.428 176.928 175.510 -0.017 0.000 1.023 105 N CA 0.374 53.413 53.050 -0.019 0.000 1.062 105 N CB -0.311 38.165 38.487 -0.019 0.000 1.582 105 N HN 0.080 nan 8.380 nan 0.000 0.485 106 N N 2.035 120.708 118.700 -0.045 0.000 2.104 106 N HA -0.074 4.690 4.740 0.041 0.000 0.190 106 N C 1.911 177.396 175.510 -0.043 0.000 1.024 106 N CA 0.796 53.820 53.050 -0.042 0.000 0.853 106 N CB -0.480 37.972 38.487 -0.058 0.000 1.008 106 N HN 0.250 nan 8.380 nan 0.000 0.424 107 L N 0.089 121.268 121.223 -0.074 0.000 2.141 107 L HA -0.012 4.352 4.340 0.041 0.000 0.209 107 L C 2.416 179.285 176.870 -0.002 0.000 1.094 107 L CA 1.069 55.864 54.840 -0.075 0.000 0.763 107 L CB -0.739 41.217 42.059 -0.172 0.000 0.908 107 L HN 0.211 nan 8.230 nan 0.000 0.437 108 G N -0.751 108.065 108.800 0.026 0.000 2.408 108 G HA2 -0.194 3.791 3.960 0.041 0.000 0.217 108 G HA3 -0.194 3.791 3.960 0.041 0.000 0.217 108 G C 1.583 176.526 174.900 0.071 0.000 1.150 108 G CA 1.077 46.235 45.100 0.095 0.000 0.776 108 G HN 0.239 nan 8.290 nan 0.000 0.542 109 T N 1.442 116.023 114.554 0.045 0.000 2.708 109 T HA -0.060 4.315 4.350 0.041 0.000 0.266 109 T C 2.382 177.102 174.700 0.033 0.000 1.037 109 T CA 1.024 63.147 62.100 0.037 0.000 1.146 109 T CB -0.157 68.724 68.868 0.022 0.000 0.865 109 T HN 0.249 nan 8.240 nan 0.000 0.435 110 I N 1.301 121.885 120.570 0.024 0.000 2.252 110 I HA -0.130 4.065 4.170 0.041 0.000 0.245 110 I C 2.890 179.034 176.117 0.045 0.000 1.102 110 I CA 1.006 62.321 61.300 0.025 0.000 1.385 110 I CB -0.461 37.543 38.000 0.007 0.000 1.064 110 I HN 0.178 nan 8.210 nan 0.000 0.414 111 A N 0.642 123.499 122.820 0.062 0.000 2.019 111 A HA -0.238 4.107 4.320 0.041 0.000 0.219 111 A C 2.368 179.985 177.584 0.056 0.000 1.164 111 A CA 1.595 53.686 52.037 0.089 0.000 0.644 111 A CB -0.495 18.598 19.000 0.155 0.000 0.805 111 A HN 0.365 nan 8.150 nan 0.000 0.449 112 K N 0.546 120.972 120.400 0.044 0.000 2.032 112 K HA -0.179 4.165 4.320 0.041 0.000 0.209 112 K C 2.291 178.911 176.600 0.034 0.000 1.048 112 K CA 1.957 58.261 56.287 0.029 0.000 0.927 112 K CB -0.203 32.318 32.500 0.034 0.000 0.712 112 K HN 0.617 nan 8.250 nan 0.000 0.441 113 S N -0.598 115.128 115.700 0.044 0.000 2.387 113 S HA -0.033 4.462 4.470 0.041 0.000 0.226 113 S C 2.184 176.832 174.600 0.081 0.000 1.026 113 S CA 0.828 59.060 58.200 0.052 0.000 0.972 113 S CB -0.555 62.674 63.200 0.049 0.000 0.814 113 S HN 0.459 nan 8.310 nan 0.000 0.477 114 G N 1.456 110.314 108.800 0.097 0.000 2.422 114 G HA2 -0.117 3.868 3.960 0.041 0.000 0.218 114 G HA3 -0.117 3.868 3.960 0.041 0.000 0.218 114 G C 1.461 176.451 174.900 0.149 0.000 1.146 114 G CA 1.368 46.562 45.100 0.157 0.000 0.769 114 G HN 0.541 nan 8.290 nan 0.000 0.547 115 T N 0.310 114.917 114.554 0.087 0.000 2.746 115 T HA -0.082 4.293 4.350 0.041 0.000 0.267 115 T C 2.214 176.930 174.700 0.027 0.000 1.039 115 T CA 1.515 63.657 62.100 0.069 0.000 1.142 115 T CB -0.132 68.735 68.868 -0.002 0.000 0.866 115 T HN 0.391 nan 8.240 nan 0.000 0.444 116 K N 1.080 121.487 120.400 0.012 0.000 2.032 116 K HA -0.074 4.270 4.320 0.041 0.000 0.209 116 K C 2.520 179.096 176.600 -0.040 0.000 1.048 116 K CA 1.357 57.633 56.287 -0.019 0.000 0.927 116 K CB -0.354 32.147 32.500 0.001 0.000 0.712 116 K HN 0.272 nan 8.250 nan 0.000 0.441 117 A N 0.742 123.571 122.820 0.015 0.000 1.933 117 A HA -0.170 4.175 4.320 0.041 0.000 0.218 117 A C 1.993 179.415 177.584 -0.269 0.000 1.175 117 A CA 1.380 53.435 52.037 0.030 0.000 0.628 117 A CB -0.795 18.365 19.000 0.267 0.000 0.814 117 A HN 0.543 nan 8.150 nan 0.000 0.444 118 F N 0.244 119.776 119.950 -0.698 0.000 2.113 118 F HA -0.104 4.445 4.527 0.036 0.000 0.297 118 F C 2.217 177.642 175.800 -0.625 0.000 1.103 118 F CA 1.856 59.111 58.000 -1.241 0.000 1.248 118 F CB -0.473 38.056 39.000 -0.785 0.000 0.999 118 F HN 0.155 nan 8.300 nan 0.000 0.475 119 M N -0.101 119.184 119.600 -0.525 0.000 2.296 119 M HA -0.168 4.337 4.480 0.041 0.000 0.265 119 M C 1.904 177.987 176.300 -0.362 0.000 1.064 119 M CA 1.586 56.578 55.300 -0.514 0.000 1.109 119 M CB -0.407 32.016 32.600 -0.294 0.000 1.396 119 M HN 0.196 nan 8.290 nan 0.000 0.430 120 E N 0.222 120.265 120.200 -0.262 0.000 2.158 120 E HA -0.077 4.298 4.350 0.041 0.000 0.191 120 E C 2.070 178.574 176.600 -0.161 0.000 0.982 120 E CA 0.979 57.281 56.400 -0.163 0.000 0.823 120 E CB -0.058 29.589 29.700 -0.089 0.000 0.766 120 E HN 0.492 nan 8.360 nan 0.000 0.468 121 A N 1.195 123.878 122.820 -0.228 0.000 1.968 121 A HA -0.086 4.259 4.320 0.041 0.000 0.217 121 A C 2.150 179.630 177.584 -0.173 0.000 1.169 121 A CA 0.726 52.684 52.037 -0.132 0.000 0.638 121 A CB -0.421 18.529 19.000 -0.084 0.000 0.812 121 A HN 0.110 nan 8.150 nan 0.000 0.446 122 L N -0.845 120.166 121.223 -0.353 0.000 2.056 122 L HA -0.184 4.181 4.340 0.041 0.000 0.207 122 L C 2.703 179.460 176.870 -0.188 0.000 1.078 122 L CA 1.026 55.670 54.840 -0.327 0.000 0.749 122 L CB -0.448 41.288 42.059 -0.538 0.000 0.901 122 L HN 0.367 nan 8.230 nan 0.000 0.433 123 Q N -0.314 119.381 119.800 -0.175 0.000 2.291 123 Q HA -0.068 4.297 4.340 0.041 0.000 0.205 123 Q C 2.115 178.074 176.000 -0.069 0.000 0.970 123 Q CA 1.299 57.037 55.803 -0.109 0.000 0.876 123 Q CB -0.047 28.630 28.738 -0.102 0.000 0.935 123 Q HN 0.502 nan 8.270 nan 0.000 0.455 124 A N -0.844 121.938 122.820 -0.064 0.000 2.218 124 A HA 0.347 4.692 4.320 0.041 0.000 0.209 124 A C 1.457 179.035 177.584 -0.011 0.000 1.168 124 A CA 1.116 53.136 52.037 -0.027 0.000 0.804 124 A CB 0.208 19.201 19.000 -0.011 0.000 0.834 124 A HN 0.396 nan 8.150 nan 0.000 0.482 125 G N -2.392 106.396 108.800 -0.020 0.000 2.260 125 G HA2 0.217 4.202 3.960 0.041 0.000 0.179 125 G HA3 0.217 4.202 3.960 0.041 0.000 0.179 125 G C 0.490 175.401 174.900 0.018 0.000 1.002 125 G CA 0.078 45.180 45.100 0.003 0.000 0.677 125 G HN 1.309 nan 8.290 nan 0.000 0.486 126 A N 0.588 123.417 122.820 0.014 0.000 2.327 126 A HA 0.594 4.939 4.320 0.041 0.000 0.255 126 A C 0.415 178.015 177.584 0.027 0.000 1.099 126 A CA 0.712 52.784 52.037 0.058 0.000 0.801 126 A CB 0.261 19.329 19.000 0.113 0.000 1.062 126 A HN 0.844 nan 8.150 nan 0.000 0.496 127 D N -1.181 119.267 120.400 0.081 0.000 2.493 127 D HA 0.323 4.988 4.640 0.041 0.000 0.239 127 D C 0.681 177.014 176.300 0.054 0.000 1.049 127 D CA -0.610 53.412 54.000 0.037 0.000 1.008 127 D CB 0.961 41.825 40.800 0.107 0.000 1.398 127 D HN 0.306 nan 8.370 nan 0.000 0.513 128 I N 0.566 121.024 120.570 -0.186 0.000 2.399 128 I HA -0.304 3.891 4.170 0.041 0.000 0.254 128 I C 2.403 178.459 176.117 -0.102 0.000 1.146 128 I CA 1.689 62.880 61.300 -0.182 0.000 1.412 128 I CB -0.341 37.175 38.000 -0.807 0.000 1.076 128 I HN 0.448 nan 8.210 nan 0.000 0.432 129 S N 0.592 116.268 115.700 -0.039 0.000 2.474 129 S HA -0.099 4.395 4.470 0.041 0.000 0.235 129 S C 1.705 176.339 174.600 0.056 0.000 0.997 129 S CA 0.761 59.004 58.200 0.073 0.000 0.949 129 S CB -0.366 62.937 63.200 0.171 0.000 0.766 129 S HN 0.466 nan 8.310 nan 0.000 0.517 130 M N 0.653 120.332 119.600 0.132 0.000 2.495 130 M HA 0.389 4.894 4.480 0.041 0.000 0.237 130 M C 1.680 178.083 176.300 0.171 0.000 1.131 130 M CA 0.054 55.456 55.300 0.170 0.000 1.032 130 M CB -0.297 32.478 32.600 0.292 0.000 1.513 130 M HN 0.314 nan 8.290 nan 0.000 0.488 131 I N 0.779 121.317 120.570 -0.054 0.000 2.300 131 I HA -0.254 3.941 4.170 0.041 0.000 0.252 131 I C 2.093 178.096 176.117 -0.190 0.000 1.119 131 I CA 1.594 62.587 61.300 -0.510 0.000 1.384 131 I CB -0.087 37.522 38.000 -0.653 0.000 1.062 131 I HN 0.388 nan 8.210 nan 0.000 0.426 132 G N -0.351 108.378 108.800 -0.118 0.000 2.448 132 G HA2 -0.245 3.740 3.960 0.041 0.000 0.219 132 G HA3 -0.245 3.740 3.960 0.041 0.000 0.219 132 G C 1.421 176.234 174.900 -0.144 0.000 1.127 132 G CA 0.359 45.395 45.100 -0.106 0.000 0.766 132 G HN 0.531 nan 8.290 nan 0.000 0.552 133 Q N -0.802 118.852 119.800 -0.244 0.000 2.515 133 Q HA 0.084 4.448 4.340 0.041 0.000 0.212 133 Q C 0.683 176.262 176.000 -0.702 0.000 0.970 133 Q CA 0.365 55.880 55.803 -0.480 0.000 0.941 133 Q CB 0.001 28.358 28.738 -0.635 0.000 0.998 133 Q HN 0.634 nan 8.270 nan 0.000 0.518 134 F N -1.345 118.554 119.950 -0.085 0.000 2.683 134 F HA 0.333 4.883 4.527 0.039 0.000 0.306 134 F C 1.342 177.110 175.800 -0.054 0.000 1.102 134 F CA 0.086 58.055 58.000 -0.052 0.000 1.244 134 F CB 0.902 39.879 39.000 -0.038 0.000 1.029 134 F HN 0.030 nan 8.300 nan 0.000 0.545 135 G N 0.879 109.694 108.800 0.024 0.000 2.168 135 G HA2 -0.306 3.679 3.960 0.041 0.000 0.263 135 G HA3 -0.306 3.679 3.960 0.041 0.000 0.263 135 G C 0.617 175.547 174.900 0.051 0.000 0.977 135 G CA 0.653 45.765 45.100 0.019 0.000 0.659 135 G HN 0.654 nan 8.290 nan 0.000 0.533 136 V N -2.460 117.489 119.914 0.059 0.000 2.988 136 V HA 0.711 4.856 4.120 0.041 0.000 0.356 136 V C 1.842 177.992 176.094 0.093 0.000 1.380 136 V CA 0.937 63.326 62.300 0.148 0.000 1.184 136 V CB 0.063 31.998 31.823 0.188 0.000 1.204 136 V HN 0.757 nan 8.190 nan 0.000 0.530 137 G N 0.639 109.436 108.800 -0.005 0.000 2.479 137 G HA2 -0.274 3.711 3.960 0.041 0.000 0.220 137 G HA3 -0.274 3.711 3.960 0.041 0.000 0.220 137 G C 1.110 175.993 174.900 -0.029 0.000 1.115 137 G CA 1.178 46.251 45.100 -0.046 0.000 0.757 137 G HN 0.631 nan 8.290 nan 0.000 0.560 138 F N 1.118 120.953 119.950 -0.192 0.000 2.120 138 F HA -0.153 4.398 4.527 0.041 0.000 0.300 138 F C 2.172 177.796 175.800 -0.293 0.000 1.095 138 F CA 1.107 58.913 58.000 -0.323 0.000 1.249 138 F CB -0.287 38.376 39.000 -0.561 0.000 0.995 138 F HN 0.223 nan 8.300 nan 0.000 0.480 139 Y N 0.577 120.793 120.300 -0.139 0.000 2.574 139 Y HA -0.102 4.472 4.550 0.040 0.000 0.294 139 Y C 2.760 178.615 175.900 -0.074 0.000 1.142 139 Y CA 0.915 58.943 58.100 -0.121 0.000 1.314 139 Y CB -1.246 37.224 38.460 0.016 0.000 0.991 139 Y HN 0.244 nan 8.280 nan 0.000 0.555 140 S N -0.603 115.080 115.700 -0.028 0.000 2.507 140 S HA -0.089 4.406 4.470 0.041 0.000 0.235 140 S C 2.169 176.726 174.600 -0.071 0.000 0.988 140 S CA 0.473 58.670 58.200 -0.004 0.000 0.944 140 S CB -0.462 62.735 63.200 -0.005 0.000 0.762 140 S HN 0.366 nan 8.310 nan 0.000 0.526 141 A N 0.753 123.414 122.820 -0.265 0.000 2.024 141 A HA 0.005 4.350 4.320 0.041 0.000 0.220 141 A C 1.638 178.911 177.584 -0.518 0.000 1.164 141 A CA 1.052 52.824 52.037 -0.442 0.000 0.643 141 A CB -1.030 17.539 19.000 -0.719 0.000 0.806 141 A HN 0.652 nan 8.150 nan 0.000 0.451 142 Y N -0.219 119.979 120.300 -0.169 0.000 2.578 142 Y HA 0.121 4.695 4.550 0.040 0.000 0.297 142 Y C 1.752 177.602 175.900 -0.082 0.000 1.176 142 Y CA 0.266 58.310 58.100 -0.093 0.000 1.315 142 Y CB -0.358 38.086 38.460 -0.026 0.000 1.031 142 Y HN 0.221 nan 8.280 nan 0.000 0.524 143 L N -0.852 120.346 121.223 -0.041 0.000 2.156 143 L HA -0.102 4.263 4.340 0.041 0.000 0.208 143 L C 1.834 178.635 176.870 -0.115 0.000 1.095 143 L CA 1.122 55.949 54.840 -0.022 0.000 0.770 143 L CB -0.128 41.942 42.059 0.018 0.000 0.914 143 L HN 0.283 nan 8.230 nan 0.000 0.439 144 V N -5.454 114.277 119.914 -0.305 0.000 3.485 144 V HA 0.494 4.639 4.120 0.041 0.000 0.280 144 V C 0.578 176.512 176.094 -0.267 0.000 1.495 144 V CA -0.050 62.047 62.300 -0.338 0.000 1.018 144 V CB 0.191 31.578 31.823 -0.727 0.000 0.818 144 V HN 0.072 nan 8.190 nan 0.000 0.436 145 A N 1.479 124.127 122.820 -0.286 0.000 2.318 145 A HA 0.683 5.028 4.320 0.041 0.000 0.324 145 A C 0.908 178.464 177.584 -0.047 0.000 1.170 145 A CA 0.148 52.067 52.037 -0.197 0.000 0.810 145 A CB 1.159 19.970 19.000 -0.315 0.000 1.198 145 A HN 0.543 nan 8.150 nan 0.000 0.484 146 E N 1.725 121.952 120.200 0.045 0.000 2.230 146 E HA 0.038 4.413 4.350 0.041 0.000 0.192 146 E C 0.448 177.157 176.600 0.181 0.000 0.987 146 E CA 0.741 57.212 56.400 0.119 0.000 0.841 146 E CB 0.194 29.944 29.700 0.084 0.000 0.783 146 E HN 0.480 nan 8.360 nan 0.000 0.481 147 K N 0.546 121.041 120.400 0.160 0.000 2.523 147 K HA 0.405 4.749 4.320 0.041 0.000 0.257 147 K C -1.956 174.801 176.600 0.261 0.000 0.932 147 K CA -0.723 55.691 56.287 0.212 0.000 0.812 147 K CB 2.706 35.232 32.500 0.044 0.000 1.326 147 K HN -0.042 nan 8.250 nan 0.000 0.433 148 V N 2.598 122.693 119.914 0.301 0.000 2.487 148 V HA 0.424 4.569 4.120 0.041 0.000 0.298 148 V C -0.793 175.597 176.094 0.494 0.000 1.028 148 V CA -0.668 61.813 62.300 0.302 0.000 0.860 148 V CB 1.900 33.811 31.823 0.147 0.000 0.991 148 V HN 0.855 nan 8.190 nan 0.000 0.427 149 T N 4.298 119.107 114.554 0.425 0.000 2.770 149 T HA 0.575 4.949 4.350 0.041 0.000 0.283 149 T C -0.442 174.478 174.700 0.366 0.000 0.988 149 T CA -0.397 61.955 62.100 0.420 0.000 0.957 149 T CB 1.578 70.676 68.868 0.383 0.000 0.930 149 T HN 0.333 nan 8.240 nan 0.000 0.443 150 V N 5.335 125.527 119.914 0.463 0.000 2.378 150 V HA 0.468 4.613 4.120 0.041 0.000 0.288 150 V C -0.204 176.019 176.094 0.214 0.000 1.016 150 V CA -0.756 61.702 62.300 0.264 0.000 0.840 150 V CB 1.089 32.975 31.823 0.105 0.000 0.994 150 V HN 0.810 nan 8.190 nan 0.000 0.431 151 I N 4.248 124.895 120.570 0.129 0.000 2.339 151 I HA 0.559 4.754 4.170 0.041 0.000 0.290 151 I C 0.117 176.274 176.117 0.065 0.000 0.994 151 I CA 0.032 61.399 61.300 0.113 0.000 1.191 151 I CB 1.904 39.954 38.000 0.083 0.000 1.343 151 I HN 0.591 nan 8.210 nan 0.000 0.458 152 T N 5.150 119.757 114.554 0.088 0.000 2.916 152 T HA 0.556 4.931 4.350 0.041 0.000 0.305 152 T C -1.271 173.482 174.700 0.088 0.000 1.119 152 T CA -0.691 61.445 62.100 0.060 0.000 1.008 152 T CB 1.633 70.520 68.868 0.033 0.000 1.129 152 T HN 0.522 nan 8.240 nan 0.000 0.480 153 K N 2.627 123.062 120.400 0.059 0.000 2.578 153 K HA 0.438 4.783 4.320 0.041 0.000 0.250 153 K C -1.560 175.089 176.600 0.082 0.000 0.955 153 K CA -0.736 55.587 56.287 0.061 0.000 0.825 153 K CB 0.788 33.294 32.500 0.009 0.000 1.151 153 K HN 0.700 nan 8.250 nan 0.000 0.432 154 H N 3.299 122.386 119.070 0.028 0.000 2.499 154 H HA 0.447 5.028 4.556 0.041 0.000 0.340 154 H C -0.606 174.732 175.328 0.017 0.000 1.148 154 H CA -0.526 55.534 56.048 0.019 0.000 1.215 154 H CB 1.231 31.012 29.762 0.032 0.000 1.529 154 H HN 0.662 nan 8.280 nan 0.000 0.510 155 N N 2.672 121.309 118.700 -0.104 0.000 2.395 155 N HA -0.089 4.676 4.740 0.041 0.000 0.246 155 N C 0.066 175.709 175.510 0.221 0.000 1.246 155 N CA 0.817 53.884 53.050 0.029 0.000 0.879 155 N CB 0.218 38.667 38.487 -0.063 0.000 1.098 155 N HN 0.649 nan 8.380 nan 0.000 0.444 156 D N -1.160 119.312 120.400 0.119 0.000 3.059 156 D HA -0.185 4.479 4.640 0.041 0.000 0.220 156 D C -0.556 175.810 176.300 0.110 0.000 1.169 156 D CA 1.255 55.318 54.000 0.106 0.000 0.902 156 D CB -0.718 40.147 40.800 0.109 0.000 1.116 156 D HN 0.582 nan 8.370 nan 0.000 0.417 157 D N -0.571 119.904 120.400 0.124 0.000 2.570 157 D HA 0.255 4.920 4.640 0.041 0.000 0.244 157 D C -0.209 176.114 176.300 0.038 0.000 1.178 157 D CA -0.380 53.693 54.000 0.122 0.000 0.881 157 D CB 1.464 42.378 40.800 0.189 0.000 1.453 157 D HN -0.283 nan 8.370 nan 0.000 0.447 158 E N 0.319 120.471 120.200 -0.081 0.000 2.369 158 E HA 0.113 4.487 4.350 0.041 0.000 0.255 158 E C -0.201 176.083 176.600 -0.526 0.000 1.172 158 E CA -0.264 55.934 56.400 -0.337 0.000 0.932 158 E CB 0.478 29.886 29.700 -0.486 0.000 1.040 158 E HN 0.367 nan 8.360 nan 0.000 0.454 159 Q N 0.788 120.336 119.800 -0.420 0.000 2.267 159 Q HA 0.211 4.576 4.340 0.041 0.000 0.255 159 Q C -1.379 174.375 176.000 -0.409 0.000 0.923 159 Q CA -0.109 55.532 55.803 -0.269 0.000 0.925 159 Q CB 0.376 29.043 28.738 -0.118 0.000 1.195 159 Q HN 0.325 nan 8.270 nan 0.000 0.417 160 Y N 0.822 121.160 120.300 0.064 0.000 2.562 160 Y HA 0.690 5.264 4.550 0.041 0.000 0.343 160 Y C -0.337 175.630 175.900 0.112 0.000 1.025 160 Y CA -1.057 57.096 58.100 0.088 0.000 1.082 160 Y CB 2.203 40.721 38.460 0.095 0.000 1.264 160 Y HN 0.653 nan 8.280 nan 0.000 0.478 161 A N 1.656 124.674 122.820 0.330 0.000 2.310 161 A HA 0.481 4.826 4.320 0.041 0.000 0.304 161 A C -1.805 175.983 177.584 0.341 0.000 1.231 161 A CA -0.524 51.679 52.037 0.276 0.000 0.799 161 A CB 0.096 19.214 19.000 0.196 0.000 1.162 161 A HN 0.831 nan 8.150 nan 0.000 0.486 162 W N 2.300 123.689 121.300 0.148 0.000 2.512 162 W HA 0.672 5.357 4.660 0.042 0.000 0.335 162 W C -0.176 176.459 176.519 0.193 0.000 1.088 162 W CA -0.160 57.279 57.345 0.156 0.000 1.236 162 W CB 0.895 30.389 29.460 0.056 0.000 1.307 162 W HN 0.739 nan 8.180 nan 0.000 0.567 163 E N 3.457 123.462 120.200 -0.325 0.000 2.372 163 E HA 0.478 4.853 4.350 0.041 0.000 0.279 163 E C -1.847 174.392 176.600 -0.601 0.000 0.946 163 E CA -0.661 55.579 56.400 -0.267 0.000 0.769 163 E CB 2.084 31.778 29.700 -0.011 0.000 1.230 163 E HN 0.282 nan 8.360 nan 0.000 0.442 164 S N 1.402 116.945 115.700 -0.261 0.000 2.548 164 S HA 0.318 4.813 4.470 0.041 0.000 0.278 164 S C -1.078 173.685 174.600 0.272 0.000 1.150 164 S CA -0.495 57.691 58.200 -0.023 0.000 0.907 164 S CB 1.572 64.800 63.200 0.047 0.000 1.108 164 S HN 0.327 nan 8.310 nan 0.000 0.459 165 S N 2.766 118.585 115.700 0.198 0.000 2.588 165 S HA 0.657 5.152 4.470 0.041 0.000 0.245 165 S C 0.753 175.447 174.600 0.157 0.000 1.021 165 S CA 0.276 58.611 58.200 0.224 0.000 1.006 165 S CB -0.116 63.152 63.200 0.113 0.000 0.830 165 S HN 1.665 nan 8.310 nan 0.000 0.468 166 A N 1.068 123.960 122.820 0.120 0.000 5.805 166 A HA 0.159 4.504 4.320 0.041 0.000 0.256 166 A C 1.369 179.017 177.584 0.107 0.000 2.214 166 A CA 0.375 52.416 52.037 0.008 0.000 0.709 166 A CB -1.804 17.089 19.000 -0.179 0.000 1.038 166 A HN 1.760 nan 8.150 nan 0.000 0.350 167 G N -2.180 106.652 108.800 0.053 0.000 2.184 167 G HA2 0.354 4.339 3.960 0.041 0.000 0.264 167 G HA3 0.354 4.339 3.960 0.041 0.000 0.264 167 G C 1.383 176.345 174.900 0.103 0.000 0.975 167 G CA 1.078 46.216 45.100 0.062 0.000 0.642 167 G HN 3.200 nan 8.290 nan 0.000 0.536 168 G N -1.996 106.927 108.800 0.205 0.000 2.176 168 G HA2 0.229 4.214 3.960 0.041 0.000 0.232 168 G HA3 0.229 4.214 3.960 0.041 0.000 0.232 168 G C 0.532 175.626 174.900 0.324 0.000 0.986 168 G CA 1.367 46.639 45.100 0.287 0.000 0.643 168 G HN 2.595 nan 8.290 nan 0.000 0.522 169 S N -0.632 115.202 115.700 0.223 0.000 2.618 169 S HA 0.932 5.427 4.470 0.041 0.000 0.277 169 S C -0.713 173.783 174.600 -0.173 0.000 1.138 169 S CA -0.238 57.906 58.200 -0.093 0.000 0.844 169 S CB 2.658 65.781 63.200 -0.129 0.000 1.127 169 S HN 1.759 nan 8.310 nan 0.000 0.474 170 F N -1.105 118.551 119.950 -0.491 0.000 2.662 170 F HA 0.886 5.439 4.527 0.043 0.000 0.312 170 F C -0.589 175.019 175.800 -0.319 0.000 1.113 170 F CA -0.598 57.061 58.000 -0.569 0.000 0.951 170 F CB 1.311 39.725 39.000 -0.975 0.000 1.344 170 F HN 0.847 nan 8.300 nan 0.000 0.462 171 T N -0.424 114.035 114.554 -0.158 0.000 2.924 171 T HA 0.858 5.233 4.350 0.041 0.000 0.291 171 T C -1.425 173.351 174.700 0.125 0.000 1.045 171 T CA -0.836 61.244 62.100 -0.034 0.000 1.015 171 T CB 1.728 70.558 68.868 -0.062 0.000 1.103 171 T HN 0.808 nan 8.240 nan 0.000 0.496 172 V N 2.019 122.090 119.914 0.261 0.000 2.808 172 V HA 0.817 4.962 4.120 0.041 0.000 0.308 172 V C -0.481 175.764 176.094 0.251 0.000 1.099 172 V CA -1.063 61.415 62.300 0.296 0.000 0.920 172 V CB 2.013 34.032 31.823 0.326 0.000 1.014 172 V HN 1.237 nan 8.190 nan 0.000 0.425 173 R N 0.974 121.630 120.500 0.259 0.000 2.710 173 R HA 0.662 5.027 4.340 0.041 0.000 0.270 173 R C -1.068 175.411 176.300 0.298 0.000 1.021 173 R CA -0.711 55.526 56.100 0.229 0.000 0.889 173 R CB 1.661 32.046 30.300 0.141 0.000 1.243 173 R HN 0.442 nan 8.270 nan 0.000 0.464 174 T N 1.514 116.204 114.554 0.227 0.000 2.834 174 T HA 0.022 4.397 4.350 0.041 0.000 0.298 174 T C -0.605 174.126 174.700 0.052 0.000 0.966 174 T CA 0.362 62.524 62.100 0.103 0.000 1.141 174 T CB 0.572 69.460 68.868 0.034 0.000 0.905 174 T HN 0.489 nan 8.240 nan 0.000 0.535 175 D N 2.037 122.442 120.400 0.008 0.000 2.317 175 D HA 0.183 4.848 4.640 0.041 0.000 0.252 175 D C 1.268 177.566 176.300 -0.004 0.000 1.174 175 D CA -0.250 53.765 54.000 0.025 0.000 0.866 175 D CB 0.827 41.650 40.800 0.038 0.000 1.127 175 D HN 0.532 nan 8.370 nan 0.000 0.467 176 T N 0.461 115.023 114.554 0.013 0.000 3.069 176 T HA 0.326 4.701 4.350 0.041 0.000 0.252 176 T C 1.156 175.863 174.700 0.011 0.000 1.053 176 T CA -0.267 61.836 62.100 0.005 0.000 0.964 176 T CB 0.160 69.035 68.868 0.011 0.000 1.005 176 T HN 0.271 nan 8.240 nan 0.000 0.532 177 G N 1.137 109.948 108.800 0.018 0.000 2.486 177 G HA2 0.328 4.312 3.960 0.041 0.000 0.272 177 G HA3 0.328 4.312 3.960 0.041 0.000 0.272 177 G C -0.362 174.547 174.900 0.015 0.000 1.426 177 G CA -0.724 44.389 45.100 0.022 0.000 1.058 177 G HN 0.451 nan 8.290 nan 0.000 0.531 178 E N 0.579 120.790 120.200 0.018 0.000 2.493 178 E HA 0.206 4.580 4.350 0.041 0.000 0.255 178 E C -2.052 174.554 176.600 0.010 0.000 0.999 178 E CA -0.828 55.581 56.400 0.015 0.000 0.934 178 E CB 0.347 30.059 29.700 0.020 0.000 0.940 178 E HN 0.045 nan 8.360 nan 0.000 0.473 179 P HA -0.010 nan 4.420 nan 0.000 0.268 179 P C -0.081 177.221 177.300 0.003 0.000 1.204 179 P CA 0.333 63.432 63.100 -0.001 0.000 0.768 179 P CB 0.553 32.250 31.700 -0.003 0.000 0.842 180 M N 0.737 120.336 119.600 -0.001 0.000 2.333 180 M HA 0.322 4.827 4.480 0.041 0.000 0.257 180 M C 1.154 177.455 176.300 0.002 0.000 1.078 180 M CA 0.675 55.976 55.300 0.002 0.000 1.005 180 M CB 0.094 32.692 32.600 -0.003 0.000 1.444 180 M HN 0.481 nan 8.290 nan 0.000 0.496 181 G N 2.205 111.003 108.800 -0.003 0.000 4.526 181 G HA2 -0.289 3.696 3.960 0.041 0.000 0.217 181 G HA3 -0.289 3.696 3.960 0.041 0.000 0.217 181 G C 0.200 175.091 174.900 -0.014 0.000 1.428 181 G CA 0.333 45.430 45.100 -0.004 0.000 0.928 181 G HN 0.662 nan 8.290 nan 0.000 0.639 182 R N 0.043 120.532 120.500 -0.019 0.000 2.736 182 R HA 0.546 4.911 4.340 0.041 0.000 0.250 182 R C -0.042 176.232 176.300 -0.043 0.000 1.098 182 R CA 0.721 56.799 56.100 -0.037 0.000 0.978 182 R CB 0.706 30.972 30.300 -0.057 0.000 1.263 182 R HN 2.339 nan 8.270 nan 0.000 0.460 183 G N 0.923 109.694 108.800 -0.049 0.000 2.302 183 G HA2 0.085 4.070 3.960 0.041 0.000 0.276 183 G HA3 0.085 4.070 3.960 0.041 0.000 0.276 183 G C -1.557 173.312 174.900 -0.052 0.000 1.316 183 G CA -0.368 44.694 45.100 -0.064 0.000 0.988 183 G HN 0.572 nan 8.290 nan 0.000 0.479 184 T N 0.850 115.361 114.554 -0.072 0.000 2.956 184 T HA 0.638 5.012 4.350 0.041 0.000 0.312 184 T C -0.975 173.684 174.700 -0.069 0.000 1.151 184 T CA -0.739 61.322 62.100 -0.065 0.000 1.024 184 T CB 1.926 70.738 68.868 -0.092 0.000 1.140 184 T HN 0.606 nan 8.240 nan 0.000 0.473 185 K N 2.018 122.392 120.400 -0.042 0.000 2.413 185 K HA 0.620 4.964 4.320 0.041 0.000 0.257 185 K C -1.146 175.448 176.600 -0.010 0.000 0.946 185 K CA -0.815 55.446 56.287 -0.043 0.000 0.823 185 K CB 2.434 34.914 32.500 -0.033 0.000 1.109 185 K HN 0.281 nan 8.250 nan 0.000 0.427 186 V N 5.391 125.297 119.914 -0.014 0.000 2.333 186 V HA 0.312 4.457 4.120 0.041 0.000 0.274 186 V C -0.004 176.085 176.094 -0.008 0.000 1.028 186 V CA -0.653 61.666 62.300 0.033 0.000 0.851 186 V CB 0.643 32.500 31.823 0.057 0.000 1.000 186 V HN 0.647 nan 8.190 nan 0.000 0.456 187 I N 6.412 126.980 120.570 -0.002 0.000 2.297 187 I HA 0.322 4.517 4.170 0.041 0.000 0.291 187 I C -0.253 175.750 176.117 -0.191 0.000 1.033 187 I CA -0.210 61.020 61.300 -0.117 0.000 1.253 187 I CB 0.910 38.832 38.000 -0.131 0.000 1.396 187 I HN 0.370 nan 8.210 nan 0.000 0.476 188 L N 6.487 127.584 121.223 -0.211 0.000 2.261 188 L HA 0.301 4.666 4.340 0.041 0.000 0.289 188 L C 0.134 176.853 176.870 -0.252 0.000 1.059 188 L CA -0.518 54.196 54.840 -0.211 0.000 0.816 188 L CB 0.006 41.947 42.059 -0.197 0.000 1.191 188 L HN 0.511 nan 8.230 nan 0.000 0.431 189 H N 5.518 124.559 119.070 -0.049 0.000 2.969 189 H HA 0.244 4.825 4.556 0.042 0.000 0.269 189 H C 0.082 175.383 175.328 -0.045 0.000 1.223 189 H CA -0.397 55.638 56.048 -0.021 0.000 1.400 189 H CB 0.458 30.225 29.762 0.008 0.000 1.500 189 H HN 0.457 nan 8.280 nan 0.000 0.486 190 L N 2.766 123.997 121.223 0.013 0.000 2.483 190 L HA 0.010 4.375 4.340 0.041 0.000 0.276 190 L C 1.024 177.907 176.870 0.022 0.000 1.213 190 L CA 0.232 55.064 54.840 -0.013 0.000 0.843 190 L CB 0.442 42.501 42.059 -0.001 0.000 1.107 190 L HN 0.359 nan 8.230 nan 0.000 0.487 191 K N 1.734 122.139 120.400 0.008 0.000 2.319 191 K HA -0.014 4.331 4.320 0.041 0.000 0.265 191 K C 1.219 177.838 176.600 0.032 0.000 1.000 191 K CA -0.163 56.141 56.287 0.027 0.000 0.943 191 K CB 0.635 33.150 32.500 0.025 0.000 0.950 191 K HN 0.650 nan 8.250 nan 0.000 0.485 192 E N 1.515 121.735 120.200 0.033 0.000 2.130 192 E HA -0.268 4.107 4.350 0.041 0.000 0.196 192 E C 0.577 177.192 176.600 0.025 0.000 0.998 192 E CA 1.772 58.189 56.400 0.029 0.000 0.806 192 E CB -0.133 29.583 29.700 0.027 0.000 0.738 192 E HN 0.651 nan 8.360 nan 0.000 0.459 193 D N 0.088 120.505 120.400 0.028 0.000 2.325 193 D HA -0.052 4.613 4.640 0.041 0.000 0.225 193 D C 0.668 176.984 176.300 0.027 0.000 1.096 193 D CA 0.086 54.100 54.000 0.025 0.000 0.844 193 D CB 0.223 41.042 40.800 0.031 0.000 0.925 193 D HN 0.109 nan 8.370 nan 0.000 0.513 194 Q N 0.199 120.023 119.800 0.040 0.000 2.141 194 Q HA 0.088 4.453 4.340 0.041 0.000 0.248 194 Q C 1.054 177.094 176.000 0.067 0.000 0.834 194 Q CA 0.161 56.015 55.803 0.085 0.000 1.096 194 Q CB 0.694 29.514 28.738 0.136 0.000 1.189 194 Q HN 0.433 nan 8.270 nan 0.000 0.471 195 T N -2.583 111.974 114.554 0.004 0.000 3.163 195 T HA -0.112 4.263 4.350 0.041 0.000 0.260 195 T C 1.419 176.081 174.700 -0.064 0.000 1.156 195 T CA 0.900 62.999 62.100 -0.002 0.000 1.072 195 T CB -0.008 68.860 68.868 -0.001 0.000 0.937 195 T HN 0.496 nan 8.240 nan 0.000 0.528 196 E N 0.276 120.357 120.200 -0.199 0.000 2.265 196 E HA -0.199 4.176 4.350 0.041 0.000 0.196 196 E C 0.744 177.135 176.600 -0.347 0.000 0.996 196 E CA 0.813 57.025 56.400 -0.314 0.000 0.832 196 E CB -0.666 28.756 29.700 -0.462 0.000 0.756 196 E HN 0.648 nan 8.360 nan 0.000 0.491 197 Y N 0.683 121.018 120.300 0.058 0.000 2.477 197 Y HA 0.205 4.779 4.550 0.039 0.000 0.303 197 Y C 1.400 177.345 175.900 0.076 0.000 1.202 197 Y CA 0.265 58.428 58.100 0.105 0.000 1.282 197 Y CB 0.141 38.706 38.460 0.176 0.000 1.071 197 Y HN 0.071 nan 8.280 nan 0.000 0.510 198 L N -0.949 120.333 121.223 0.099 0.000 2.701 198 L HA 0.177 4.541 4.340 0.041 0.000 0.238 198 L C 0.317 177.217 176.870 0.050 0.000 1.106 198 L CA 0.144 55.029 54.840 0.076 0.000 0.898 198 L CB 0.314 42.402 42.059 0.048 0.000 1.188 198 L HN 0.032 nan 8.230 nan 0.000 0.508 199 E N 1.062 121.277 120.200 0.025 0.000 2.289 199 E HA -0.033 4.342 4.350 0.041 0.000 0.278 199 E C 0.548 177.166 176.600 0.030 0.000 1.032 199 E CA -0.106 56.302 56.400 0.013 0.000 0.854 199 E CB 1.487 31.175 29.700 -0.020 0.000 1.046 199 E HN 0.120 nan 8.360 nan 0.000 0.409 200 E N 4.301 124.520 120.200 0.032 0.000 2.070 200 E HA -0.287 4.088 4.350 0.041 0.000 0.197 200 E C 1.522 178.138 176.600 0.026 0.000 1.004 200 E CA 1.376 57.798 56.400 0.037 0.000 0.805 200 E CB 0.217 29.937 29.700 0.033 0.000 0.744 200 E HN 0.426 nan 8.360 nan 0.000 0.451 201 R N -0.104 120.404 120.500 0.012 0.000 2.096 201 R HA -0.208 4.157 4.340 0.041 0.000 0.240 201 R C 2.610 178.914 176.300 0.006 0.000 1.139 201 R CA 1.839 57.941 56.100 0.004 0.000 0.952 201 R CB -0.343 29.953 30.300 -0.006 0.000 0.854 201 R HN 0.032 nan 8.270 nan 0.000 0.436 202 R N 1.170 121.673 120.500 0.005 0.000 2.073 202 R HA -0.048 4.317 4.340 0.041 0.000 0.234 202 R C 2.020 178.359 176.300 0.065 0.000 1.134 202 R CA 1.501 57.610 56.100 0.015 0.000 0.952 202 R CB -0.507 29.771 30.300 -0.036 0.000 0.850 202 R HN 0.231 nan 8.270 nan 0.000 0.433 203 I N 0.452 121.069 120.570 0.079 0.000 2.226 203 I HA -0.277 3.918 4.170 0.041 0.000 0.245 203 I C 2.047 178.189 176.117 0.040 0.000 1.100 203 I CA 1.513 62.865 61.300 0.087 0.000 1.374 203 I CB -0.293 37.760 38.000 0.088 0.000 1.057 203 I HN 0.170 nan 8.210 nan 0.000 0.413 204 K N 0.637 121.053 120.400 0.027 0.000 2.057 204 K HA -0.251 4.094 4.320 0.041 0.000 0.207 204 K C 2.075 178.667 176.600 -0.012 0.000 1.049 204 K CA 1.660 57.950 56.287 0.005 0.000 0.931 204 K CB -0.255 32.247 32.500 0.004 0.000 0.714 204 K HN 0.352 nan 8.250 nan 0.000 0.440 205 E N 1.279 121.476 120.200 -0.006 0.000 2.058 205 E HA -0.211 4.164 4.350 0.041 0.000 0.194 205 E C 1.962 178.541 176.600 -0.034 0.000 0.997 205 E CA 1.220 57.606 56.400 -0.022 0.000 0.801 205 E CB -0.034 29.660 29.700 -0.009 0.000 0.746 205 E HN 0.272 nan 8.360 nan 0.000 0.450 206 I N 0.438 121.012 120.570 0.006 0.000 2.252 206 I HA -0.221 3.974 4.170 0.041 0.000 0.245 206 I C 2.434 178.542 176.117 -0.014 0.000 1.102 206 I CA 0.536 61.850 61.300 0.023 0.000 1.385 206 I CB -0.148 37.891 38.000 0.066 0.000 1.064 206 I HN 0.049 nan 8.210 nan 0.000 0.414 207 V N 1.130 121.027 119.914 -0.029 0.000 2.343 207 V HA -0.310 3.835 4.120 0.041 0.000 0.247 207 V C 2.554 178.600 176.094 -0.080 0.000 1.051 207 V CA 1.992 64.266 62.300 -0.044 0.000 1.036 207 V CB -0.677 31.126 31.823 -0.034 0.000 0.654 207 V HN 0.415 nan 8.190 nan 0.000 0.451 208 K N 0.244 120.588 120.400 -0.094 0.000 2.057 208 K HA -0.240 4.105 4.320 0.041 0.000 0.207 208 K C 2.298 178.788 176.600 -0.182 0.000 1.049 208 K CA 1.813 58.018 56.287 -0.137 0.000 0.931 208 K CB -0.133 32.302 32.500 -0.109 0.000 0.714 208 K HN 0.389 nan 8.250 nan 0.000 0.440 209 K N -0.712 119.566 120.400 -0.203 0.000 2.031 209 K HA -0.136 4.209 4.320 0.041 0.000 0.205 209 K C 1.504 177.857 176.600 -0.411 0.000 1.049 209 K CA 1.354 57.435 56.287 -0.344 0.000 0.939 209 K CB 0.090 32.306 32.500 -0.473 0.000 0.717 209 K HN 0.339 nan 8.250 nan 0.000 0.438 210 H N -1.705 117.323 119.070 -0.069 0.000 2.885 210 H HA 0.241 4.813 4.556 0.027 0.000 0.260 210 H C 0.303 175.594 175.328 -0.062 0.000 0.985 210 H CA 0.255 56.269 56.048 -0.058 0.000 1.210 210 H CB 1.252 30.975 29.762 -0.065 0.000 1.466 210 H HN 0.031 nan 8.280 nan 0.000 0.493 211 S N 1.265 116.970 115.700 0.008 0.000 2.902 211 S HA 0.014 4.509 4.470 0.041 0.000 0.250 211 S C 1.603 176.149 174.600 -0.089 0.000 1.046 211 S CA -0.361 57.830 58.200 -0.015 0.000 1.069 211 S CB 0.668 63.861 63.200 -0.012 0.000 0.967 211 S HN 0.460 nan 8.310 nan 0.000 0.530 212 Q N 0.343 120.007 119.800 -0.227 0.000 2.364 212 Q HA 0.032 4.396 4.340 0.041 0.000 0.207 212 Q C 0.227 175.931 176.000 -0.494 0.000 0.970 212 Q CA 1.393 56.940 55.803 -0.426 0.000 0.888 212 Q CB -0.479 27.853 28.738 -0.677 0.000 0.951 212 Q HN 0.514 nan 8.270 nan 0.000 0.469 213 F N 0.836 120.784 119.950 -0.003 0.000 2.647 213 F HA 0.343 4.888 4.527 0.029 0.000 0.300 213 F C 0.273 176.065 175.800 -0.014 0.000 1.106 213 F CA -1.257 56.737 58.000 -0.011 0.000 1.313 213 F CB 0.423 39.415 39.000 -0.014 0.000 1.007 213 F HN -0.038 nan 8.300 nan 0.000 0.536 214 I N 0.822 121.463 120.570 0.118 0.000 2.710 214 I HA -0.022 4.173 4.170 0.041 0.000 0.286 214 I C 1.624 177.768 176.117 0.046 0.000 1.181 214 I CA 0.353 61.713 61.300 0.100 0.000 1.430 214 I CB 0.187 38.251 38.000 0.106 0.000 1.367 214 I HN 0.260 nan 8.210 nan 0.000 0.577 215 G N 6.622 115.384 108.800 -0.064 0.000 3.374 215 G HA2 0.132 4.116 3.960 0.041 0.000 0.252 215 G HA3 0.132 4.116 3.960 0.041 0.000 0.252 215 G C -0.281 174.220 174.900 -0.665 0.000 1.326 215 G CA 0.135 45.042 45.100 -0.322 0.000 1.133 215 G HN 0.512 nan 8.290 nan 0.000 0.528 216 Y N -1.565 118.764 120.300 0.048 0.000 2.571 216 Y HA 0.396 4.970 4.550 0.040 0.000 0.341 216 Y C -2.385 173.553 175.900 0.063 0.000 1.076 216 Y CA -2.548 55.585 58.100 0.056 0.000 1.029 216 Y CB 1.649 40.142 38.460 0.055 0.000 1.308 216 Y HN -0.090 nan 8.280 nan 0.000 0.461 217 P HA 0.239 nan 4.420 nan 0.000 0.268 217 P C -0.819 176.589 177.300 0.181 0.000 1.204 217 P CA 0.350 63.554 63.100 0.172 0.000 0.768 217 P CB 0.531 32.330 31.700 0.166 0.000 0.842 218 I N 2.496 123.141 120.570 0.125 0.000 2.420 218 I HA 0.179 4.374 4.170 0.041 0.000 0.282 218 I C -0.139 176.045 176.117 0.112 0.000 1.019 218 I CA -0.273 61.088 61.300 0.100 0.000 1.130 218 I CB 1.481 39.516 38.000 0.058 0.000 1.262 218 I HN 0.161 nan 8.210 nan 0.000 0.454 219 T N 6.938 121.590 114.554 0.163 0.000 2.749 219 T HA 0.336 4.711 4.350 0.041 0.000 0.287 219 T C -0.328 174.529 174.700 0.261 0.000 0.970 219 T CA -0.337 61.889 62.100 0.210 0.000 0.980 219 T CB 1.217 70.263 68.868 0.297 0.000 0.924 219 T HN 0.208 nan 8.240 nan 0.000 0.456 220 L N 5.589 126.931 121.223 0.198 0.000 2.268 220 L HA 0.497 4.862 4.340 0.041 0.000 0.289 220 L C -0.837 176.208 176.870 0.292 0.000 1.064 220 L CA -0.550 54.412 54.840 0.202 0.000 0.824 220 L CB -0.633 41.491 42.059 0.108 0.000 1.202 220 L HN 0.395 nan 8.230 nan 0.000 0.433 221 F N 4.129 124.091 119.950 0.020 0.000 2.496 221 F HA 0.260 4.812 4.527 0.041 0.000 0.344 221 F C 0.666 176.477 175.800 0.018 0.000 1.155 221 F CA -0.139 57.873 58.000 0.020 0.000 1.302 221 F CB 0.654 39.666 39.000 0.020 0.000 1.159 221 F HN 0.161 nan 8.300 nan 0.000 0.595 222 V N 2.038 122.037 119.914 0.142 0.000 2.716 222 V HA 0.235 4.380 4.120 0.041 0.000 0.304 222 V C -0.030 176.119 176.094 0.092 0.000 1.053 222 V CA -1.062 61.289 62.300 0.085 0.000 0.984 222 V CB 1.633 33.473 31.823 0.027 0.000 1.021 222 V HN 0.614 nan 8.190 nan 0.000 0.467 223 E N 2.510 122.752 120.200 0.071 0.000 2.390 223 E HA 0.442 4.816 4.350 0.041 0.000 0.261 223 E C -0.403 176.224 176.600 0.046 0.000 1.076 223 E CA -0.008 56.430 56.400 0.062 0.000 0.905 223 E CB 0.477 30.206 29.700 0.048 0.000 0.984 223 E HN 0.576 nan 8.360 nan 0.000 0.427 224 K N 0.000 120.428 120.400 0.046 0.000 2.780 224 K HA 0.000 4.345 4.320 0.041 0.000 0.191 224 K CA 0.000 56.308 56.287 0.035 0.000 0.838 224 K CB 0.000 32.515 32.500 0.024 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543