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 2x66_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLDRVGVFAA THAAVAASDP LQARALVLQL PGLNRNKDVP GIVGLLREFL DATA SEQUENCE PVRGLPSGWG FVEAAAAMRD IGFFLGSLKR HGHEPAEVVP GLEPVLLDLA DATA SEQUENCE RATNLPPRET LLHVTVWNPT AADAQRSYTG LPDEAHLLES VRISMAALEA DATA SEQUENCE AIALTVELFD VSLRSPEFAQ RSDELEAYLQ KMVESIVYAY RFISPQVFYD DATA SEQUENCE ELRPFYEPIR VGGQSYLGPG AVEMPLFVLE HVLWGSQSDD QTYREFKETY DATA SEQUENCE LPYVLPAYRA VYARFSGEPA LIDRALDEAR AVGTRDEHVR AGLTALERVF DATA SEQUENCE KVLLRFRAPH LKLAERAYEV XXXXXXXXXX XXAPSMLGEL LTLTYAARSR DATA SEQUENCE VRAAL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.660 174.700 -0.066 0.000 1.109 4 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 4 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 5 L N 3.566 124.717 121.223 -0.120 0.000 2.727 5 L HA 0.295 4.647 4.340 0.021 0.000 0.237 5 L C 0.735 177.669 176.870 0.106 0.000 1.370 5 L CA -0.139 54.586 54.840 -0.192 0.000 1.248 5 L CB -0.281 41.538 42.059 -0.401 0.000 1.556 5 L HN 0.253 nan 8.230 nan 0.000 0.420 6 D N 0.909 121.397 120.400 0.145 0.000 2.158 6 D HA -0.180 4.473 4.640 0.021 0.000 0.197 6 D C 2.060 178.461 176.300 0.169 0.000 0.995 6 D CA 1.329 55.407 54.000 0.129 0.000 0.846 6 D CB 0.166 41.022 40.800 0.093 0.000 0.941 6 D HN 0.360 nan 8.370 nan 0.000 0.456 7 R N 0.075 120.742 120.500 0.278 0.000 2.237 7 R HA -0.024 4.329 4.340 0.021 0.000 0.219 7 R C 2.216 178.686 176.300 0.284 0.000 1.080 7 R CA 0.085 56.308 56.100 0.205 0.000 0.995 7 R CB -0.045 30.302 30.300 0.080 0.000 0.875 7 R HN 0.089 nan 8.270 nan 0.000 0.462 8 V N 0.294 120.411 119.914 0.338 0.000 2.343 8 V HA -0.190 3.942 4.120 0.021 0.000 0.247 8 V C 2.415 178.633 176.094 0.207 0.000 1.051 8 V CA 2.153 64.643 62.300 0.317 0.000 1.036 8 V CB -0.812 31.149 31.823 0.230 0.000 0.654 8 V HN 0.528 nan 8.190 nan 0.000 0.451 9 G N -0.554 108.310 108.800 0.108 0.000 2.476 9 G HA2 -0.292 3.680 3.960 0.021 0.000 0.218 9 G HA3 -0.292 3.680 3.960 0.021 0.000 0.218 9 G C 1.818 176.699 174.900 -0.032 0.000 1.164 9 G CA 1.350 46.471 45.100 0.036 0.000 0.768 9 G HN 0.411 nan 8.290 nan 0.000 0.560 10 V N -0.052 119.789 119.914 -0.122 0.000 2.427 10 V HA -0.069 4.063 4.120 0.021 0.000 0.248 10 V C 2.587 178.477 176.094 -0.340 0.000 1.051 10 V CA 1.977 64.116 62.300 -0.268 0.000 1.048 10 V CB -0.487 31.102 31.823 -0.390 0.000 0.666 10 V HN 0.316 nan 8.190 nan 0.000 0.456 11 F N 1.252 121.136 119.950 -0.110 0.000 2.102 11 F HA -0.047 4.493 4.527 0.021 0.000 0.298 11 F C 2.583 178.099 175.800 -0.474 0.000 1.105 11 F CA 1.728 59.584 58.000 -0.240 0.000 1.239 11 F CB -1.393 37.533 39.000 -0.123 0.000 0.991 11 F HN 0.229 nan 8.300 nan 0.000 0.474 12 A N 0.012 122.805 122.820 -0.046 0.000 1.972 12 A HA -0.060 4.273 4.320 0.021 0.000 0.219 12 A C 2.386 179.960 177.584 -0.017 0.000 1.169 12 A CA 1.724 53.763 52.037 0.003 0.000 0.635 12 A CB -1.261 17.801 19.000 0.104 0.000 0.810 12 A HN 0.323 nan 8.150 nan 0.000 0.446 13 A N -0.235 122.554 122.820 -0.052 0.000 1.930 13 A HA -0.068 4.265 4.320 0.021 0.000 0.217 13 A C 2.428 179.991 177.584 -0.035 0.000 1.175 13 A CA 2.337 54.353 52.037 -0.035 0.000 0.627 13 A CB -1.324 17.642 19.000 -0.056 0.000 0.815 13 A HN 0.773 nan 8.150 nan 0.000 0.443 14 T N -2.338 112.162 114.554 -0.091 0.000 2.867 14 T HA -0.195 4.168 4.350 0.021 0.000 0.268 14 T C 1.616 176.394 174.700 0.130 0.000 1.057 14 T CA 1.738 63.820 62.100 -0.030 0.000 1.136 14 T CB -0.788 68.054 68.868 -0.044 0.000 0.874 14 T HN 0.725 nan 8.240 nan 0.000 0.466 15 H N 1.376 120.595 119.070 0.247 0.000 2.363 15 H HA 0.331 4.900 4.556 0.022 0.000 0.301 15 H C 2.845 178.305 175.328 0.221 0.000 1.074 15 H CA 0.636 56.913 56.048 0.382 0.000 1.354 15 H CB -0.264 29.712 29.762 0.357 0.000 1.397 15 H HN 0.513 nan 8.280 nan 0.000 0.516 16 A N 1.439 124.406 122.820 0.245 0.000 1.978 16 A HA -0.174 4.159 4.320 0.021 0.000 0.220 16 A C 2.543 180.163 177.584 0.060 0.000 1.170 16 A CA 1.378 53.495 52.037 0.133 0.000 0.636 16 A CB -0.935 18.115 19.000 0.082 0.000 0.810 16 A HN 0.488 nan 8.150 nan 0.000 0.448 17 A N -0.547 122.290 122.820 0.029 0.000 1.908 17 A HA -0.036 4.297 4.320 0.021 0.000 0.218 17 A C 2.226 179.759 177.584 -0.084 0.000 1.181 17 A CA 1.977 53.995 52.037 -0.031 0.000 0.627 17 A CB -0.843 18.132 19.000 -0.041 0.000 0.818 17 A HN 0.431 nan 8.150 nan 0.000 0.445 18 V N -0.398 119.437 119.914 -0.132 0.000 2.323 18 V HA -0.141 3.991 4.120 0.021 0.000 0.244 18 V C 3.011 179.046 176.094 -0.098 0.000 1.041 18 V CA 1.615 63.756 62.300 -0.264 0.000 1.025 18 V CB -1.292 30.108 31.823 -0.705 0.000 0.656 18 V HN 0.589 nan 8.190 nan 0.000 0.451 19 A N 0.226 123.067 122.820 0.034 0.000 2.032 19 A HA -0.130 4.202 4.320 0.021 0.000 0.221 19 A C 2.262 179.850 177.584 0.006 0.000 1.165 19 A CA 2.079 54.155 52.037 0.064 0.000 0.645 19 A CB -0.585 18.486 19.000 0.119 0.000 0.807 19 A HN 0.601 nan 8.150 nan 0.000 0.453 20 A N -1.126 121.684 122.820 -0.016 0.000 2.169 20 A HA 0.306 4.639 4.320 0.021 0.000 0.212 20 A C 1.416 178.964 177.584 -0.061 0.000 1.153 20 A CA 0.824 52.843 52.037 -0.031 0.000 0.756 20 A CB -0.338 18.646 19.000 -0.026 0.000 0.813 20 A HN 0.425 nan 8.150 nan 0.000 0.471 21 S N 0.398 116.042 115.700 -0.092 0.000 2.513 21 S HA 0.380 4.862 4.470 0.021 0.000 0.276 21 S C -0.835 173.687 174.600 -0.131 0.000 1.254 21 S CA -0.435 57.684 58.200 -0.135 0.000 1.053 21 S CB 0.703 63.778 63.200 -0.208 0.000 0.958 21 S HN 0.271 nan 8.310 nan 0.000 0.491 22 D N 4.579 124.905 120.400 -0.123 0.000 2.656 22 D HA 0.351 5.003 4.640 0.021 0.000 0.303 22 D C -1.645 174.598 176.300 -0.096 0.000 1.199 22 D CA -1.624 52.309 54.000 -0.110 0.000 0.797 22 D CB 1.041 41.789 40.800 -0.087 0.000 1.170 22 D HN 0.340 nan 8.370 nan 0.000 0.509 23 P HA 0.005 nan 4.420 nan 0.000 0.229 23 P C 1.138 178.521 177.300 0.137 0.000 1.160 23 P CA 0.302 63.355 63.100 -0.077 0.000 0.777 23 P CB 0.573 31.997 31.700 -0.460 0.000 0.814 24 L N -0.993 120.292 121.223 0.104 0.000 2.628 24 L HA 0.201 4.554 4.340 0.021 0.000 0.229 24 L C 0.383 177.289 176.870 0.059 0.000 1.137 24 L CA -0.031 54.919 54.840 0.182 0.000 0.909 24 L CB -0.715 41.523 42.059 0.297 0.000 1.137 24 L HN -0.093 nan 8.230 nan 0.000 0.470 25 Q N -0.130 119.665 119.800 -0.008 0.000 2.452 25 Q HA -0.253 4.099 4.340 0.021 0.000 0.318 25 Q C 0.831 176.760 176.000 -0.119 0.000 1.386 25 Q CA 0.458 56.236 55.803 -0.042 0.000 0.872 25 Q CB -1.187 27.553 28.738 0.003 0.000 1.151 25 Q HN 0.583 nan 8.270 nan 0.000 0.417 26 A N -0.133 122.546 122.820 -0.235 0.000 2.390 26 A HA 0.105 4.438 4.320 0.021 0.000 0.232 26 A C 1.635 179.020 177.584 -0.332 0.000 1.233 26 A CA 0.456 52.208 52.037 -0.475 0.000 0.907 26 A CB 0.096 18.459 19.000 -1.061 0.000 0.967 26 A HN 0.437 nan 8.150 nan 0.000 0.512 27 R N 0.448 120.830 120.500 -0.198 0.000 2.094 27 R HA -0.195 4.157 4.340 0.021 0.000 0.239 27 R C 2.036 178.264 176.300 -0.121 0.000 1.137 27 R CA 1.969 57.981 56.100 -0.147 0.000 0.943 27 R CB -0.353 29.885 30.300 -0.103 0.000 0.850 27 R HN 0.385 nan 8.270 nan 0.000 0.433 28 A N 0.557 123.321 122.820 -0.092 0.000 2.067 28 A HA -0.032 4.301 4.320 0.021 0.000 0.219 28 A C 2.137 179.697 177.584 -0.040 0.000 1.158 28 A CA 0.921 52.923 52.037 -0.058 0.000 0.661 28 A CB -0.259 18.719 19.000 -0.037 0.000 0.801 28 A HN 0.369 nan 8.150 nan 0.000 0.452 29 L N -0.879 120.310 121.223 -0.057 0.000 2.068 29 L HA -0.080 4.273 4.340 0.021 0.000 0.204 29 L C 2.413 179.332 176.870 0.082 0.000 1.076 29 L CA 0.788 55.640 54.840 0.019 0.000 0.753 29 L CB -0.512 41.550 42.059 0.005 0.000 0.910 29 L HN 0.212 nan 8.230 nan 0.000 0.439 30 V N 0.320 120.231 119.914 -0.006 0.000 2.490 30 V HA -0.254 3.879 4.120 0.021 0.000 0.250 30 V C 2.401 178.447 176.094 -0.080 0.000 1.061 30 V CA 1.315 63.636 62.300 0.035 0.000 1.064 30 V CB -0.524 31.259 31.823 -0.066 0.000 0.670 30 V HN 0.364 nan 8.190 nan 0.000 0.461 31 L N -0.203 120.964 121.223 -0.093 0.000 2.261 31 L HA -0.255 4.098 4.340 0.021 0.000 0.216 31 L C 2.554 179.388 176.870 -0.059 0.000 1.114 31 L CA 1.494 56.275 54.840 -0.098 0.000 0.777 31 L CB -0.645 41.367 42.059 -0.079 0.000 0.910 31 L HN 0.430 nan 8.230 nan 0.000 0.440 32 Q N -0.607 119.189 119.800 -0.007 0.000 2.378 32 Q HA -0.142 4.210 4.340 0.021 0.000 0.205 32 Q C 2.141 178.153 176.000 0.020 0.000 0.954 32 Q CA 0.511 56.328 55.803 0.023 0.000 0.901 32 Q CB -0.008 28.771 28.738 0.068 0.000 0.981 32 Q HN 0.364 nan 8.270 nan 0.000 0.483 33 L N 1.597 122.807 121.223 -0.022 0.000 2.017 33 L HA -0.093 4.260 4.340 0.021 0.000 0.208 33 L C -0.968 175.872 176.870 -0.050 0.000 1.073 33 L CA 1.947 56.739 54.840 -0.080 0.000 0.745 33 L CB -1.033 40.836 42.059 -0.318 0.000 0.894 33 L HN 0.022 nan 8.230 nan 0.000 0.432 34 P HA -0.125 nan 4.420 nan 0.000 0.216 34 P C 1.610 178.914 177.300 0.007 0.000 1.150 34 P CA 1.836 64.908 63.100 -0.046 0.000 0.843 34 P CB -0.393 31.261 31.700 -0.077 0.000 0.787 35 G N -0.413 108.390 108.800 0.006 0.000 2.418 35 G HA2 -0.213 3.759 3.960 0.021 0.000 0.217 35 G HA3 -0.213 3.759 3.960 0.021 0.000 0.217 35 G C 1.464 176.387 174.900 0.039 0.000 1.158 35 G CA 0.512 45.625 45.100 0.021 0.000 0.771 35 G HN 0.229 nan 8.290 nan 0.000 0.545 36 L N 0.292 121.544 121.223 0.049 0.000 2.109 36 L HA -0.027 4.325 4.340 0.021 0.000 0.207 36 L C 2.707 179.624 176.870 0.078 0.000 1.086 36 L CA 0.601 55.476 54.840 0.058 0.000 0.760 36 L CB -0.401 41.707 42.059 0.081 0.000 0.910 36 L HN 0.122 nan 8.230 nan 0.000 0.437 37 N N 0.410 119.200 118.700 0.150 0.000 2.120 37 N HA -0.197 4.556 4.740 0.021 0.000 0.188 37 N C 1.934 177.590 175.510 0.245 0.000 1.024 37 N CA 1.167 54.405 53.050 0.314 0.000 0.852 37 N CB -0.208 38.515 38.487 0.393 0.000 1.003 37 N HN 0.247 nan 8.380 nan 0.000 0.424 38 R N 0.883 121.470 120.500 0.145 0.000 2.096 38 R HA 0.051 4.403 4.340 0.021 0.000 0.235 38 R C 0.989 177.330 176.300 0.069 0.000 1.127 38 R CA 1.109 57.271 56.100 0.103 0.000 0.968 38 R CB 0.050 30.387 30.300 0.063 0.000 0.861 38 R HN 0.201 nan 8.270 nan 0.000 0.440 39 N N 0.838 119.564 118.700 0.043 0.000 2.398 39 N HA -0.022 4.730 4.740 0.021 0.000 0.188 39 N C -0.429 175.060 175.510 -0.035 0.000 1.122 39 N CA 0.396 53.451 53.050 0.009 0.000 0.866 39 N CB 0.443 38.934 38.487 0.007 0.000 0.970 39 N HN 0.154 nan 8.380 nan 0.000 0.462 40 K N 0.883 121.238 120.400 -0.076 0.000 3.035 40 K HA -0.178 4.154 4.320 0.021 0.000 0.262 40 K C -0.644 175.777 176.600 -0.299 0.000 1.024 40 K CA 0.455 56.560 56.287 -0.303 0.000 0.748 40 K CB -1.146 31.277 32.500 -0.129 0.000 1.247 40 K HN 0.149 nan 8.250 nan 0.000 0.482 41 D N 0.897 121.180 120.400 -0.196 0.000 2.494 41 D HA 0.164 4.816 4.640 0.021 0.000 0.217 41 D C 0.987 177.229 176.300 -0.096 0.000 1.153 41 D CA -0.260 53.679 54.000 -0.102 0.000 0.954 41 D CB 0.745 41.525 40.800 -0.033 0.000 1.034 41 D HN -0.035 nan 8.370 nan 0.000 0.518 42 V N 4.845 124.687 119.914 -0.119 0.000 2.307 42 V HA -0.116 4.016 4.120 0.021 0.000 0.245 42 V C -0.682 175.391 176.094 -0.035 0.000 1.045 42 V CA 1.389 63.647 62.300 -0.070 0.000 1.024 42 V CB -1.051 30.726 31.823 -0.077 0.000 0.651 42 V HN 0.466 nan 8.190 nan 0.000 0.449 43 P HA -0.126 nan 4.420 nan 0.000 0.215 43 P C 1.724 179.028 177.300 0.007 0.000 1.153 43 P CA 1.879 64.963 63.100 -0.028 0.000 0.853 43 P CB -0.341 31.342 31.700 -0.028 0.000 0.788 44 G N -0.391 108.420 108.800 0.018 0.000 2.422 44 G HA2 -0.234 3.739 3.960 0.021 0.000 0.218 44 G HA3 -0.234 3.739 3.960 0.021 0.000 0.218 44 G C 1.528 176.492 174.900 0.108 0.000 1.146 44 G CA 0.567 45.697 45.100 0.050 0.000 0.769 44 G HN 0.234 nan 8.290 nan 0.000 0.547 45 I N 0.334 120.983 120.570 0.132 0.000 2.179 45 I HA -0.165 4.017 4.170 0.021 0.000 0.242 45 I C 2.786 179.065 176.117 0.270 0.000 1.088 45 I CA 0.540 61.999 61.300 0.266 0.000 1.357 45 I CB -0.278 37.881 38.000 0.264 0.000 1.051 45 I HN 0.027 nan 8.210 nan 0.000 0.409 46 V N 1.032 121.025 119.914 0.132 0.000 2.287 46 V HA -0.252 3.881 4.120 0.021 0.000 0.248 46 V C 2.593 178.680 176.094 -0.012 0.000 1.053 46 V CA 2.273 64.599 62.300 0.043 0.000 1.027 46 V CB -1.535 30.288 31.823 0.000 0.000 0.646 46 V HN 0.594 nan 8.190 nan 0.000 0.447 47 G N -0.350 108.457 108.800 0.013 0.000 2.422 47 G HA2 -0.249 3.724 3.960 0.021 0.000 0.218 47 G HA3 -0.249 3.724 3.960 0.021 0.000 0.218 47 G C 1.575 176.473 174.900 -0.003 0.000 1.146 47 G CA 1.137 46.235 45.100 -0.003 0.000 0.769 47 G HN 0.434 nan 8.290 nan 0.000 0.547 48 L N 0.179 121.439 121.223 0.062 0.000 2.027 48 L HA 0.109 4.461 4.340 0.021 0.000 0.206 48 L C 2.524 179.330 176.870 -0.108 0.000 1.074 48 L CA 1.487 56.393 54.840 0.109 0.000 0.745 48 L CB -0.635 41.614 42.059 0.316 0.000 0.898 48 L HN 0.191 nan 8.230 nan 0.000 0.433 49 L N -0.107 120.856 121.223 -0.433 0.000 2.042 49 L HA -0.207 4.145 4.340 0.021 0.000 0.210 49 L C 2.590 178.997 176.870 -0.771 0.000 1.076 49 L CA 1.780 55.994 54.840 -1.043 0.000 0.749 49 L CB -0.646 40.885 42.059 -0.879 0.000 0.893 49 L HN 0.265 nan 8.230 nan 0.000 0.432 50 R N -0.481 119.794 120.500 -0.375 0.000 2.237 50 R HA -0.096 4.257 4.340 0.021 0.000 0.219 50 R C 1.987 178.181 176.300 -0.177 0.000 1.080 50 R CA 1.008 56.955 56.100 -0.256 0.000 0.995 50 R CB -0.274 29.939 30.300 -0.145 0.000 0.875 50 R HN 0.568 nan 8.270 nan 0.000 0.462 51 E N 0.070 120.203 120.200 -0.112 0.000 2.204 51 E HA -0.177 4.185 4.350 0.021 0.000 0.195 51 E C 1.030 177.690 176.600 0.100 0.000 0.990 51 E CA 1.305 57.717 56.400 0.021 0.000 0.821 51 E CB 0.097 29.858 29.700 0.101 0.000 0.750 51 E HN 0.480 nan 8.360 nan 0.000 0.477 52 F N -1.627 118.272 119.950 -0.085 0.000 2.817 52 F HA 0.281 4.819 4.527 0.018 0.000 0.333 52 F C 0.253 176.026 175.800 -0.045 0.000 1.085 52 F CA -0.855 57.113 58.000 -0.053 0.000 1.170 52 F CB 0.069 39.045 39.000 -0.040 0.000 1.066 52 F HN -0.229 nan 8.300 nan 0.000 0.564 53 L N 5.458 126.388 121.223 -0.489 0.000 2.534 53 L HA 0.352 4.704 4.340 0.021 0.000 0.271 53 L C -2.248 174.549 176.870 -0.121 0.000 1.178 53 L CA -2.011 52.625 54.840 -0.341 0.000 0.907 53 L CB -0.179 41.646 42.059 -0.391 0.000 1.164 53 L HN -0.058 nan 8.230 nan 0.000 0.482 54 P HA 0.046 nan 4.420 nan 0.000 0.271 54 P C 0.240 177.498 177.300 -0.071 0.000 1.216 54 P CA -0.109 62.963 63.100 -0.046 0.000 0.771 54 P CB 0.934 32.600 31.700 -0.056 0.000 0.864 55 V N 0.185 120.058 119.914 -0.069 0.000 3.477 55 V HA 0.335 4.467 4.120 0.021 0.000 0.297 55 V C 1.010 177.065 176.094 -0.065 0.000 1.433 55 V CA 0.328 62.589 62.300 -0.065 0.000 1.052 55 V CB -0.510 31.279 31.823 -0.058 0.000 0.895 55 V HN 0.347 nan 8.190 nan 0.000 0.438 56 R N 1.462 121.915 120.500 -0.078 0.000 2.629 56 R HA 0.558 4.910 4.340 0.021 0.000 0.386 56 R C 0.902 177.140 176.300 -0.103 0.000 1.071 56 R CA 0.367 56.418 56.100 -0.081 0.000 1.104 56 R CB 0.938 31.192 30.300 -0.077 0.000 1.370 56 R HN 0.709 nan 8.270 nan 0.000 0.574 57 G N 1.310 110.044 108.800 -0.109 0.000 2.829 57 G HA2 -0.261 3.712 3.960 0.021 0.000 0.628 57 G HA3 -0.261 3.712 3.960 0.021 0.000 0.628 57 G C -0.399 174.365 174.900 -0.227 0.000 1.412 57 G CA -0.968 44.053 45.100 -0.133 0.000 0.864 57 G HN 0.108 nan 8.290 nan 0.000 0.544 58 L N 1.039 122.098 121.223 -0.274 0.000 2.397 58 L HA 0.352 4.704 4.340 0.021 0.000 0.271 58 L C -1.503 175.000 176.870 -0.611 0.000 1.148 58 L CA -1.580 52.938 54.840 -0.537 0.000 0.825 58 L CB 0.446 42.280 42.059 -0.376 0.000 1.117 58 L HN 0.359 nan 8.230 nan 0.000 0.456 59 P HA -0.023 nan 4.420 nan 0.000 0.262 59 P C 0.562 177.578 177.300 -0.474 0.000 1.182 59 P CA 0.022 62.691 63.100 -0.719 0.000 0.761 59 P CB 0.697 31.831 31.700 -0.944 0.000 0.795 60 S N 1.564 117.131 115.700 -0.222 0.000 2.481 60 S HA -0.046 4.437 4.470 0.021 0.000 0.231 60 S C 1.816 176.409 174.600 -0.011 0.000 0.996 60 S CA 0.859 58.999 58.200 -0.099 0.000 0.942 60 S CB -0.800 62.359 63.200 -0.067 0.000 0.768 60 S HN 0.541 nan 8.310 nan 0.000 0.520 61 G N -0.191 108.622 108.800 0.022 0.000 2.985 61 G HA2 0.156 4.129 3.960 0.021 0.000 0.209 61 G HA3 0.156 4.129 3.960 0.021 0.000 0.209 61 G C -0.138 174.909 174.900 0.245 0.000 1.165 61 G CA -0.690 44.476 45.100 0.111 0.000 0.776 61 G HN 0.382 nan 8.290 nan 0.000 0.541 62 W N 1.172 122.465 121.300 -0.012 0.000 2.223 62 W HA 0.505 5.177 4.660 0.020 0.000 0.334 62 W C 0.878 177.391 176.519 -0.010 0.000 1.334 62 W CA -0.522 56.812 57.345 -0.018 0.000 1.246 62 W CB 0.564 30.009 29.460 -0.025 0.000 1.184 62 W HN 0.083 nan 8.180 nan 0.000 0.563 63 G N 1.745 110.634 108.800 0.149 0.000 2.828 63 G HA2 0.287 4.259 3.960 0.021 0.000 0.244 63 G HA3 0.287 4.259 3.960 0.021 0.000 0.244 63 G C 0.063 175.001 174.900 0.062 0.000 1.365 63 G CA -0.616 44.547 45.100 0.104 0.000 1.041 63 G HN 0.423 nan 8.290 nan 0.000 0.560 64 F N -0.240 119.672 119.950 -0.065 0.000 2.126 64 F HA -0.128 4.412 4.527 0.022 0.000 0.299 64 F C 2.532 178.201 175.800 -0.219 0.000 1.096 64 F CA 1.934 59.867 58.000 -0.112 0.000 1.255 64 F CB -0.118 38.810 39.000 -0.120 0.000 0.997 64 F HN 0.027 nan 8.300 nan 0.000 0.479 65 V N 0.507 120.327 119.914 -0.157 0.000 2.261 65 V HA -0.296 3.836 4.120 0.021 0.000 0.246 65 V C 2.260 178.058 176.094 -0.494 0.000 1.047 65 V CA 2.346 64.449 62.300 -0.329 0.000 1.015 65 V CB -0.699 31.023 31.823 -0.168 0.000 0.642 65 V HN 0.264 nan 8.190 nan 0.000 0.446 66 E N 0.590 120.487 120.200 -0.505 0.000 2.051 66 E HA -0.162 4.201 4.350 0.021 0.000 0.192 66 E C 2.233 178.281 176.600 -0.919 0.000 0.991 66 E CA 1.573 57.461 56.400 -0.854 0.000 0.799 66 E CB -0.647 28.274 29.700 -1.299 0.000 0.748 66 E HN 0.578 nan 8.360 nan 0.000 0.449 67 A N 0.907 123.381 122.820 -0.576 0.000 1.898 67 A HA -0.056 4.277 4.320 0.021 0.000 0.216 67 A C 2.362 179.761 177.584 -0.309 0.000 1.181 67 A CA 1.791 53.661 52.037 -0.279 0.000 0.620 67 A CB -0.844 18.135 19.000 -0.035 0.000 0.819 67 A HN 0.283 nan 8.150 nan 0.000 0.442 68 A N -0.082 122.403 122.820 -0.558 0.000 1.902 68 A HA 0.155 4.487 4.320 0.021 0.000 0.217 68 A C 2.496 179.969 177.584 -0.185 0.000 1.181 68 A CA 2.086 53.837 52.037 -0.477 0.000 0.623 68 A CB -0.992 17.252 19.000 -1.260 0.000 0.818 68 A HN 1.045 nan 8.150 nan 0.000 0.443 69 A N -0.192 122.437 122.820 -0.320 0.000 1.933 69 A HA 0.179 4.511 4.320 0.021 0.000 0.218 69 A C 2.490 180.029 177.584 -0.074 0.000 1.175 69 A CA 2.012 53.946 52.037 -0.172 0.000 0.628 69 A CB -0.958 17.888 19.000 -0.258 0.000 0.814 69 A HN 1.034 nan 8.150 nan 0.000 0.444 70 A N -0.883 121.840 122.820 -0.162 0.000 1.902 70 A HA -0.119 4.213 4.320 0.021 0.000 0.217 70 A C 2.175 179.839 177.584 0.134 0.000 1.181 70 A CA 2.230 54.274 52.037 0.012 0.000 0.623 70 A CB -0.491 18.537 19.000 0.046 0.000 0.818 70 A HN 0.577 nan 8.150 nan 0.000 0.443 71 M N -0.024 119.636 119.600 0.100 0.000 2.159 71 M HA -0.109 4.383 4.480 0.021 0.000 0.263 71 M C 2.064 178.434 176.300 0.116 0.000 1.063 71 M CA 1.954 57.304 55.300 0.082 0.000 1.110 71 M CB -0.480 32.126 32.600 0.010 0.000 1.374 71 M HN 0.486 nan 8.290 nan 0.000 0.411 72 R N -0.200 120.462 120.500 0.271 0.000 2.080 72 R HA -0.181 4.171 4.340 0.021 0.000 0.236 72 R C 1.391 177.913 176.300 0.370 0.000 1.137 72 R CA 2.245 58.547 56.100 0.337 0.000 0.943 72 R CB -0.618 29.916 30.300 0.390 0.000 0.846 72 R HN 0.364 nan 8.270 nan 0.000 0.431 73 D N 0.316 120.916 120.400 0.334 0.000 2.149 73 D HA -0.078 4.574 4.640 0.021 0.000 0.201 73 D C 2.015 178.714 176.300 0.666 0.000 0.972 73 D CA 1.091 55.334 54.000 0.405 0.000 0.835 73 D CB -0.082 40.809 40.800 0.151 0.000 0.966 73 D HN 0.347 nan 8.370 nan 0.000 0.476 74 I N 0.979 121.864 120.570 0.524 0.000 2.252 74 I HA -0.113 4.069 4.170 0.021 0.000 0.245 74 I C 2.556 178.926 176.117 0.422 0.000 1.102 74 I CA 1.076 62.622 61.300 0.411 0.000 1.385 74 I CB -0.447 37.661 38.000 0.179 0.000 1.064 74 I HN -0.005 nan 8.210 nan 0.000 0.414 75 G N 0.943 109.905 108.800 0.270 0.000 2.469 75 G HA2 -0.287 3.685 3.960 0.021 0.000 0.219 75 G HA3 -0.287 3.685 3.960 0.021 0.000 0.219 75 G C 1.532 176.505 174.900 0.121 0.000 1.150 75 G CA 0.750 45.922 45.100 0.121 0.000 0.763 75 G HN 0.250 nan 8.290 nan 0.000 0.561 76 F N 0.173 120.198 119.950 0.125 0.000 2.202 76 F HA 0.016 4.555 4.527 0.020 0.000 0.301 76 F C 2.314 178.121 175.800 0.013 0.000 1.082 76 F CA 0.961 58.880 58.000 -0.135 0.000 1.313 76 F CB -0.383 38.373 39.000 -0.406 0.000 1.024 76 F HN 0.111 nan 8.300 nan 0.000 0.495 77 F N -0.442 119.705 119.950 0.329 0.000 2.293 77 F HA -0.149 4.394 4.527 0.026 0.000 0.300 77 F C 2.064 178.010 175.800 0.244 0.000 1.086 77 F CA 0.770 58.935 58.000 0.275 0.000 1.375 77 F CB -0.709 38.408 39.000 0.195 0.000 1.045 77 F HN -0.104 nan 8.300 nan 0.000 0.516 78 L N -0.634 120.806 121.223 0.361 0.000 2.005 78 L HA -0.078 4.274 4.340 0.021 0.000 0.207 78 L C 2.830 179.838 176.870 0.229 0.000 1.072 78 L CA 1.464 56.453 54.840 0.248 0.000 0.744 78 L CB -1.552 40.613 42.059 0.178 0.000 0.895 78 L HN 0.203 nan 8.230 nan 0.000 0.433 79 G N -0.694 108.283 108.800 0.295 0.000 2.422 79 G HA2 -0.217 3.756 3.960 0.021 0.000 0.218 79 G HA3 -0.217 3.756 3.960 0.021 0.000 0.218 79 G C 1.727 176.729 174.900 0.170 0.000 1.146 79 G CA 0.946 46.159 45.100 0.189 0.000 0.769 79 G HN 0.334 nan 8.290 nan 0.000 0.547 80 S N 0.516 116.451 115.700 0.392 0.000 2.348 80 S HA -0.029 4.454 4.470 0.021 0.000 0.221 80 S C 2.299 177.003 174.600 0.173 0.000 1.033 80 S CA 0.904 59.322 58.200 0.365 0.000 1.010 80 S CB -0.339 63.102 63.200 0.401 0.000 0.891 80 S HN 0.304 nan 8.310 nan 0.000 0.442 81 L N 1.061 122.433 121.223 0.250 0.000 2.042 81 L HA -0.163 4.189 4.340 0.021 0.000 0.210 81 L C 2.527 179.488 176.870 0.151 0.000 1.076 81 L CA 1.310 56.304 54.840 0.257 0.000 0.749 81 L CB -0.390 41.813 42.059 0.241 0.000 0.893 81 L HN 0.217 nan 8.230 nan 0.000 0.432 82 K N 0.232 120.663 120.400 0.051 0.000 2.103 82 K HA -0.159 4.173 4.320 0.021 0.000 0.204 82 K C 2.244 178.726 176.600 -0.197 0.000 1.052 82 K CA 1.049 57.314 56.287 -0.037 0.000 0.945 82 K CB -0.227 32.257 32.500 -0.026 0.000 0.722 82 K HN -0.037 nan 8.250 nan 0.000 0.443 83 R N 0.220 120.497 120.500 -0.372 0.000 2.117 83 R HA -0.155 4.197 4.340 0.021 0.000 0.243 83 R C 0.939 176.860 176.300 -0.631 0.000 1.143 83 R CA 1.671 57.337 56.100 -0.723 0.000 0.968 83 R CB -0.438 29.020 30.300 -1.403 0.000 0.863 83 R HN 0.479 nan 8.270 nan 0.000 0.444 84 H N -1.456 117.511 119.070 -0.172 0.000 2.533 84 H HA 0.169 4.733 4.556 0.015 0.000 0.271 84 H C 0.969 176.187 175.328 -0.183 0.000 1.000 84 H CA 0.867 56.857 56.048 -0.096 0.000 1.149 84 H CB 0.455 30.252 29.762 0.058 0.000 1.375 84 H HN 0.543 nan 8.280 nan 0.000 0.582 85 G N 0.903 109.590 108.800 -0.187 0.000 2.138 85 G HA2 -0.184 3.789 3.960 0.021 0.000 0.193 85 G HA3 -0.184 3.789 3.960 0.021 0.000 0.193 85 G C -0.340 174.265 174.900 -0.491 0.000 0.998 85 G CA -0.494 44.405 45.100 -0.334 0.000 0.668 85 G HN 0.458 nan 8.290 nan 0.000 0.516 86 H N 0.593 119.672 119.070 0.015 0.000 2.489 86 H HA 0.376 4.942 4.556 0.018 0.000 0.343 86 H C -0.387 174.958 175.328 0.030 0.000 1.086 86 H CA -0.707 55.359 56.048 0.029 0.000 1.198 86 H CB 1.477 31.271 29.762 0.054 0.000 1.490 86 H HN 0.189 nan 8.280 nan 0.000 0.504 87 E N 4.271 124.550 120.200 0.133 0.000 2.265 87 E HA 0.044 4.407 4.350 0.021 0.000 0.272 87 E C -1.563 175.105 176.600 0.114 0.000 1.067 87 E CA -1.662 54.798 56.400 0.100 0.000 0.900 87 E CB 1.222 30.965 29.700 0.071 0.000 1.017 87 E HN 0.437 nan 8.360 nan 0.000 0.431 88 P HA -0.182 nan 4.420 nan 0.000 0.215 88 P C 1.070 178.412 177.300 0.070 0.000 1.153 88 P CA 1.425 64.588 63.100 0.104 0.000 0.853 88 P CB 0.216 31.986 31.700 0.117 0.000 0.788 89 A N -0.074 122.785 122.820 0.064 0.000 2.019 89 A HA -0.211 4.121 4.320 0.021 0.000 0.219 89 A C 2.110 179.716 177.584 0.036 0.000 1.164 89 A CA 1.539 53.603 52.037 0.045 0.000 0.644 89 A CB -1.076 17.954 19.000 0.049 0.000 0.805 89 A HN 0.225 nan 8.150 nan 0.000 0.449 90 E N -0.550 119.678 120.200 0.047 0.000 2.170 90 E HA -0.061 4.301 4.350 0.021 0.000 0.191 90 E C 1.772 178.389 176.600 0.029 0.000 0.981 90 E CA 1.260 57.684 56.400 0.041 0.000 0.830 90 E CB -0.038 29.696 29.700 0.056 0.000 0.775 90 E HN 0.626 nan 8.360 nan 0.000 0.470 91 V N -1.875 118.057 119.914 0.029 0.000 3.650 91 V HA 0.143 4.276 4.120 0.021 0.000 0.271 91 V C 0.593 176.678 176.094 -0.015 0.000 1.281 91 V CA -0.213 62.084 62.300 -0.006 0.000 1.120 91 V CB 0.543 32.337 31.823 -0.049 0.000 0.856 91 V HN -0.140 nan 8.190 nan 0.000 0.443 92 V N 2.543 122.454 119.914 -0.005 0.000 2.305 92 V HA 0.478 4.611 4.120 0.021 0.000 0.275 92 V C -2.613 173.466 176.094 -0.025 0.000 1.020 92 V CA -1.781 60.505 62.300 -0.024 0.000 0.811 92 V CB 0.719 32.524 31.823 -0.030 0.000 1.031 92 V HN 0.297 nan 8.190 nan 0.000 0.439 93 P HA 0.333 nan 4.420 nan 0.000 0.271 93 P C 1.128 178.407 177.300 -0.034 0.000 1.216 93 P CA 1.033 64.118 63.100 -0.025 0.000 0.776 93 P CB 0.976 32.662 31.700 -0.024 0.000 0.881 94 G N 1.516 110.299 108.800 -0.029 0.000 2.205 94 G HA2 -0.326 3.646 3.960 0.021 0.000 0.261 94 G HA3 -0.326 3.646 3.960 0.021 0.000 0.261 94 G C 0.645 175.523 174.900 -0.037 0.000 0.980 94 G CA 0.382 45.461 45.100 -0.035 0.000 0.632 94 G HN 0.569 nan 8.290 nan 0.000 0.533 95 L N 1.156 122.359 121.223 -0.034 0.000 2.044 95 L HA 0.282 4.634 4.340 0.021 0.000 0.205 95 L C 2.466 179.328 176.870 -0.014 0.000 1.075 95 L CA 3.026 57.846 54.840 -0.032 0.000 0.747 95 L CB -0.569 41.474 42.059 -0.026 0.000 0.903 95 L HN 0.482 nan 8.230 nan 0.000 0.435 96 E N -0.424 119.774 120.200 -0.003 0.000 2.085 96 E HA -0.201 4.162 4.350 0.021 0.000 0.194 96 E C -0.544 176.055 176.600 -0.000 0.000 0.994 96 E CA 1.502 57.906 56.400 0.006 0.000 0.801 96 E CB -0.819 28.891 29.700 0.017 0.000 0.743 96 E HN 0.385 nan 8.360 nan 0.000 0.453 97 P HA -0.147 nan 4.420 nan 0.000 0.216 97 P C 1.488 178.781 177.300 -0.011 0.000 1.150 97 P CA 1.042 64.137 63.100 -0.009 0.000 0.837 97 P CB 0.033 31.723 31.700 -0.015 0.000 0.786 98 V N -0.479 119.427 119.914 -0.014 0.000 2.343 98 V HA -0.221 3.912 4.120 0.021 0.000 0.247 98 V C 2.481 178.580 176.094 0.009 0.000 1.051 98 V CA 1.584 63.881 62.300 -0.006 0.000 1.036 98 V CB -1.247 30.569 31.823 -0.013 0.000 0.654 98 V HN 0.068 nan 8.190 nan 0.000 0.451 99 L N -0.765 120.458 121.223 -0.001 0.000 2.046 99 L HA -0.200 4.153 4.340 0.021 0.000 0.208 99 L C 2.427 179.284 176.870 -0.022 0.000 1.077 99 L CA 1.595 56.428 54.840 -0.011 0.000 0.747 99 L CB -0.560 41.486 42.059 -0.021 0.000 0.896 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 L N -0.620 120.593 121.223 -0.016 0.000 2.093 100 L HA -0.211 4.142 4.340 0.021 0.000 0.208 100 L C 2.223 179.092 176.870 -0.001 0.000 1.085 100 L CA 0.971 55.803 54.840 -0.014 0.000 0.755 100 L CB -0.592 41.466 42.059 -0.002 0.000 0.904 100 L HN 0.249 nan 8.230 nan 0.000 0.435 101 D N 0.167 120.571 120.400 0.006 0.000 2.144 101 D HA -0.149 4.504 4.640 0.021 0.000 0.199 101 D C 2.363 178.688 176.300 0.041 0.000 0.984 101 D CA 1.222 55.232 54.000 0.017 0.000 0.834 101 D CB -0.113 40.691 40.800 0.006 0.000 0.955 101 D HN 0.261 nan 8.370 nan 0.000 0.465 102 L N 0.376 121.628 121.223 0.048 0.000 2.109 102 L HA -0.044 4.308 4.340 0.021 0.000 0.207 102 L C 2.497 179.391 176.870 0.040 0.000 1.086 102 L CA 0.824 55.703 54.840 0.066 0.000 0.760 102 L CB -0.372 41.729 42.059 0.070 0.000 0.910 102 L HN -0.042 nan 8.230 nan 0.000 0.437 103 A N 0.525 123.350 122.820 0.009 0.000 1.908 103 A HA -0.272 4.061 4.320 0.021 0.000 0.218 103 A C 2.440 180.042 177.584 0.030 0.000 1.181 103 A CA 2.029 54.064 52.037 -0.003 0.000 0.627 103 A CB -0.611 18.352 19.000 -0.061 0.000 0.818 103 A HN 0.391 nan 8.150 nan 0.000 0.445 104 R N -0.357 120.161 120.500 0.030 0.000 2.081 104 R HA -0.074 4.279 4.340 0.021 0.000 0.235 104 R C 2.181 178.521 176.300 0.066 0.000 1.131 104 R CA 1.552 57.676 56.100 0.041 0.000 0.960 104 R CB -0.426 29.892 30.300 0.031 0.000 0.856 104 R HN 0.404 nan 8.270 nan 0.000 0.436 105 A N -0.144 122.721 122.820 0.076 0.000 2.014 105 A HA -0.089 4.244 4.320 0.021 0.000 0.218 105 A C 1.952 179.616 177.584 0.135 0.000 1.163 105 A CA 1.662 53.759 52.037 0.100 0.000 0.652 105 A CB -0.372 18.695 19.000 0.111 0.000 0.808 105 A HN 0.639 nan 8.150 nan 0.000 0.449 106 T N -4.997 109.633 114.554 0.126 0.000 3.001 106 T HA 0.128 4.491 4.350 0.021 0.000 0.251 106 T C 0.683 175.561 174.700 0.298 0.000 1.040 106 T CA 0.472 62.711 62.100 0.231 0.000 0.985 106 T CB -0.144 68.765 68.868 0.069 0.000 1.011 106 T HN 0.344 nan 8.240 nan 0.000 0.509 107 N N 0.770 119.570 118.700 0.167 0.000 2.721 107 N HA -0.128 4.625 4.740 0.021 0.000 0.249 107 N C -0.737 174.845 175.510 0.120 0.000 1.072 107 N CA 0.439 53.559 53.050 0.117 0.000 0.710 107 N CB -1.887 36.659 38.487 0.098 0.000 0.993 107 N HN 0.702 nan 8.380 nan 0.000 0.547 108 L N -1.016 120.280 121.223 0.121 0.000 2.277 108 L HA 0.696 5.049 4.340 0.021 0.000 0.254 108 L C -1.880 174.982 176.870 -0.015 0.000 1.044 108 L CA -2.124 52.780 54.840 0.108 0.000 0.842 108 L CB 1.549 43.768 42.059 0.266 0.000 1.422 108 L HN -0.133 nan 8.230 nan 0.000 0.422 109 P HA 0.102 nan 4.420 nan 0.000 0.271 109 P C -2.446 174.663 177.300 -0.318 0.000 1.233 109 P CA -1.024 61.882 63.100 -0.324 0.000 0.789 109 P CB -0.124 31.322 31.700 -0.425 0.000 0.951 110 P HA 0.099 nan 4.420 nan 0.000 0.235 110 P C -0.335 176.812 177.300 -0.254 0.000 1.725 110 P CA 0.384 63.292 63.100 -0.319 0.000 0.894 110 P CB -0.139 31.383 31.700 -0.298 0.000 1.704 111 R N -1.438 118.930 120.500 -0.220 0.000 2.829 111 R HA 0.428 4.781 4.340 0.021 0.000 0.267 111 R C -0.745 175.443 176.300 -0.186 0.000 1.051 111 R CA -0.983 55.045 56.100 -0.119 0.000 0.927 111 R CB 0.421 30.709 30.300 -0.020 0.000 1.292 111 R HN -0.183 nan 8.270 nan 0.000 0.445 112 E N 1.550 121.652 120.200 -0.162 0.000 2.373 112 E HA 0.165 4.527 4.350 0.021 0.000 0.267 112 E C -0.751 175.817 176.600 -0.054 0.000 1.032 112 E CA -0.071 56.165 56.400 -0.273 0.000 0.889 112 E CB 1.271 30.853 29.700 -0.197 0.000 0.984 112 E HN 0.661 nan 8.360 nan 0.000 0.425 113 T N -0.085 114.524 114.554 0.090 0.000 2.927 113 T HA 0.269 4.632 4.350 0.021 0.000 0.286 113 T C 1.148 175.923 174.700 0.124 0.000 1.040 113 T CA -0.666 61.565 62.100 0.217 0.000 1.010 113 T CB 1.104 70.175 68.868 0.339 0.000 1.177 113 T HN 0.387 nan 8.240 nan 0.000 0.546 114 L N 0.819 122.053 121.223 0.019 0.000 2.021 114 L HA -0.086 4.266 4.340 0.021 0.000 0.215 114 L C 2.365 179.139 176.870 -0.160 0.000 1.074 114 L CA 1.816 56.615 54.840 -0.068 0.000 0.760 114 L CB -1.156 40.848 42.059 -0.091 0.000 0.889 114 L HN 0.815 nan 8.230 nan 0.000 0.433 115 L N -1.364 119.670 121.223 -0.315 0.000 1.990 115 L HA -0.318 4.035 4.340 0.021 0.000 0.213 115 L C 2.516 178.984 176.870 -0.671 0.000 1.072 115 L CA 1.831 56.181 54.840 -0.817 0.000 0.755 115 L CB -1.018 40.125 42.059 -1.526 0.000 0.889 115 L HN 0.388 nan 8.230 nan 0.000 0.432 116 H N -0.961 117.977 119.070 -0.221 0.000 2.352 116 H HA -0.158 4.410 4.556 0.020 0.000 0.299 116 H C 2.083 177.491 175.328 0.133 0.000 1.097 116 H CA 1.910 58.054 56.048 0.161 0.000 1.311 116 H CB -0.291 29.568 29.762 0.161 0.000 1.377 116 H HN 0.345 nan 8.280 nan 0.000 0.504 117 V N -1.513 118.484 119.914 0.139 0.000 3.506 117 V HA 0.056 4.188 4.120 0.021 0.000 0.263 117 V C 1.612 177.812 176.094 0.177 0.000 1.203 117 V CA 1.321 63.736 62.300 0.192 0.000 1.133 117 V CB -0.020 31.813 31.823 0.017 0.000 0.802 117 V HN 0.594 nan 8.190 nan 0.000 0.459 118 T N -0.268 114.308 114.554 0.036 0.000 3.571 118 T HA 0.096 4.459 4.350 0.021 0.000 0.217 118 T C 1.718 176.398 174.700 -0.034 0.000 0.925 118 T CA 1.376 63.474 62.100 -0.003 0.000 1.376 118 T CB -0.198 68.630 68.868 -0.066 0.000 1.375 118 T HN 0.659 nan 8.240 nan 0.000 0.404 119 V N -2.334 117.467 119.914 -0.188 0.000 2.809 119 V HA 0.136 4.268 4.120 0.021 0.000 0.256 119 V C 1.881 178.041 176.094 0.111 0.000 1.080 119 V CA 0.532 62.731 62.300 -0.169 0.000 1.102 119 V CB -1.237 30.206 31.823 -0.633 0.000 0.705 119 V HN 0.590 nan 8.190 nan 0.000 0.475 120 W N 1.072 122.341 121.300 -0.052 0.000 3.345 120 W HA 0.420 5.092 4.660 0.020 0.000 0.282 120 W C 0.707 177.240 176.519 0.023 0.000 1.302 120 W CA -0.949 56.392 57.345 -0.008 0.000 1.724 120 W CB -1.131 28.290 29.460 -0.066 0.000 1.104 120 W HN 0.339 nan 8.180 nan 0.000 0.694 121 N N 1.798 120.635 118.700 0.228 0.000 2.408 121 N HA 0.249 5.002 4.740 0.021 0.000 0.280 121 N C -2.634 172.929 175.510 0.089 0.000 1.002 121 N CA -2.304 50.841 53.050 0.158 0.000 0.907 121 N CB 1.831 40.422 38.487 0.173 0.000 1.161 121 N HN -0.295 nan 8.380 nan 0.000 0.488 122 P HA 0.080 nan 4.420 nan 0.000 0.269 122 P C 0.464 177.766 177.300 0.005 0.000 1.215 122 P CA -0.021 63.093 63.100 0.023 0.000 0.780 122 P CB 0.531 32.229 31.700 -0.004 0.000 0.898 123 T N -2.228 112.330 114.554 0.006 0.000 3.051 123 T HA 0.229 4.592 4.350 0.021 0.000 0.255 123 T C 0.986 175.675 174.700 -0.018 0.000 1.085 123 T CA 0.104 62.203 62.100 -0.002 0.000 1.109 123 T CB -0.371 68.501 68.868 0.007 0.000 0.921 123 T HN 0.514 nan 8.240 nan 0.000 0.488 124 A N 1.079 123.886 122.820 -0.021 0.000 2.445 124 A HA 0.722 5.055 4.320 0.021 0.000 0.242 124 A C 1.952 179.512 177.584 -0.040 0.000 1.075 124 A CA 0.110 52.131 52.037 -0.026 0.000 0.777 124 A CB -0.210 18.775 19.000 -0.024 0.000 1.013 124 A HN 0.577 nan 8.150 nan 0.000 0.493 125 A N 1.460 124.257 122.820 -0.038 0.000 1.986 125 A HA -0.169 4.164 4.320 0.021 0.000 0.220 125 A C 1.399 178.950 177.584 -0.055 0.000 1.171 125 A CA 2.071 54.080 52.037 -0.047 0.000 0.640 125 A CB -0.531 18.447 19.000 -0.037 0.000 0.811 125 A HN 0.923 nan 8.150 nan 0.000 0.451 126 D N -1.566 118.806 120.400 -0.047 0.000 2.319 126 D HA 0.414 5.067 4.640 0.021 0.000 0.230 126 D C 0.825 177.088 176.300 -0.062 0.000 1.094 126 D CA 0.877 54.846 54.000 -0.051 0.000 0.856 126 D CB 0.150 40.927 40.800 -0.038 0.000 0.915 126 D HN 0.349 nan 8.370 nan 0.000 0.517 127 A N -0.441 122.337 122.820 -0.070 0.000 2.010 127 A HA 0.102 4.435 4.320 0.021 0.000 0.193 127 A C 0.985 178.505 177.584 -0.107 0.000 1.659 127 A CA -0.241 51.748 52.037 -0.080 0.000 1.175 127 A CB -0.225 18.741 19.000 -0.057 0.000 1.301 127 A HN 0.168 nan 8.150 nan 0.000 0.448 128 Q N 1.285 121.022 119.800 -0.105 0.000 2.247 128 Q HA 0.173 4.525 4.340 0.021 0.000 0.288 128 Q C -0.582 175.272 176.000 -0.244 0.000 1.079 128 Q CA 0.023 55.747 55.803 -0.132 0.000 0.932 128 Q CB 0.330 29.008 28.738 -0.100 0.000 1.133 128 Q HN 0.344 nan 8.270 nan 0.000 0.377 129 R N 1.904 122.186 120.500 -0.363 0.000 2.539 129 R HA 0.421 4.773 4.340 0.021 0.000 0.275 129 R C -0.843 174.857 176.300 -0.999 0.000 1.077 129 R CA -0.035 55.595 56.100 -0.783 0.000 1.097 129 R CB 1.637 31.287 30.300 -1.083 0.000 1.018 129 R HN 0.530 nan 8.270 nan 0.000 0.483 130 S N 0.731 115.765 115.700 -1.109 0.000 2.535 130 S HA 0.301 4.784 4.470 0.021 0.000 0.272 130 S C -0.184 174.112 174.600 -0.506 0.000 1.149 130 S CA -0.700 57.129 58.200 -0.617 0.000 0.888 130 S CB 0.409 63.423 63.200 -0.310 0.000 1.110 130 S HN 0.567 nan 8.310 nan 0.000 0.463 131 Y N 1.923 122.162 120.300 -0.102 0.000 2.163 131 Y HA -0.056 4.503 4.550 0.015 0.000 0.288 131 Y C 2.849 178.447 175.900 -0.504 0.000 1.136 131 Y CA 1.913 59.787 58.100 -0.377 0.000 1.147 131 Y CB -0.292 37.625 38.460 -0.904 0.000 0.987 131 Y HN 0.808 nan 8.280 nan 0.000 0.509 132 T N -5.445 108.944 114.554 -0.276 0.000 2.969 132 T HA 0.378 4.740 4.350 0.021 0.000 0.250 132 T C 1.811 176.443 174.700 -0.114 0.000 1.021 132 T CA 0.466 62.434 62.100 -0.219 0.000 1.003 132 T CB 0.150 68.893 68.868 -0.208 0.000 1.040 132 T HN 0.444 nan 8.240 nan 0.000 0.492 133 G N 1.671 110.399 108.800 -0.120 0.000 2.189 133 G HA2 -0.230 3.743 3.960 0.021 0.000 0.267 133 G HA3 -0.230 3.743 3.960 0.021 0.000 0.267 133 G C -0.013 174.846 174.900 -0.068 0.000 0.975 133 G CA 0.473 45.517 45.100 -0.094 0.000 0.644 133 G HN 0.659 nan 8.290 nan 0.000 0.537 134 L N 0.161 121.350 121.223 -0.056 0.000 2.418 134 L HA 0.308 4.660 4.340 0.021 0.000 0.265 134 L C -0.408 176.428 176.870 -0.056 0.000 1.143 134 L CA -1.881 52.940 54.840 -0.032 0.000 0.809 134 L CB 0.945 43.002 42.059 -0.003 0.000 1.124 134 L HN -0.119 nan 8.230 nan 0.000 0.456 135 P HA -0.131 nan 4.420 nan 0.000 0.215 135 P C 0.576 177.739 177.300 -0.228 0.000 1.153 135 P CA 1.128 64.116 63.100 -0.186 0.000 0.853 135 P CB 0.158 31.822 31.700 -0.059 0.000 0.788 136 D N -0.555 119.866 120.400 0.035 0.000 2.149 136 D HA -0.189 4.464 4.640 0.021 0.000 0.198 136 D C 1.953 178.355 176.300 0.169 0.000 0.990 136 D CA 1.027 55.137 54.000 0.184 0.000 0.839 136 D CB -0.534 40.395 40.800 0.216 0.000 0.948 136 D HN 0.356 nan 8.370 nan 0.000 0.460 137 E N 0.372 120.630 120.200 0.097 0.000 2.072 137 E HA -0.159 4.203 4.350 0.021 0.000 0.191 137 E C 2.049 178.708 176.600 0.099 0.000 0.985 137 E CA 0.931 57.410 56.400 0.133 0.000 0.801 137 E CB -0.060 29.692 29.700 0.085 0.000 0.750 137 E HN 0.242 nan 8.360 nan 0.000 0.452 138 A N 0.946 123.751 122.820 -0.025 0.000 1.940 138 A HA -0.211 4.122 4.320 0.021 0.000 0.219 138 A C 1.899 179.498 177.584 0.025 0.000 1.176 138 A CA 1.659 53.660 52.037 -0.061 0.000 0.631 138 A CB -0.804 18.087 19.000 -0.182 0.000 0.814 138 A HN 0.375 nan 8.150 nan 0.000 0.446 139 H N -1.193 117.972 119.070 0.158 0.000 2.395 139 H HA -0.052 4.518 4.556 0.023 0.000 0.299 139 H C 2.033 177.543 175.328 0.303 0.000 1.070 139 H CA 1.514 57.718 56.048 0.260 0.000 1.356 139 H CB -0.555 29.350 29.762 0.238 0.000 1.401 139 H HN 0.430 nan 8.280 nan 0.000 0.524 140 L N 1.021 122.462 121.223 0.362 0.000 2.046 140 L HA -0.134 4.219 4.340 0.021 0.000 0.208 140 L C 2.234 179.238 176.870 0.224 0.000 1.077 140 L CA 1.303 56.327 54.840 0.307 0.000 0.747 140 L CB -0.838 41.423 42.059 0.337 0.000 0.896 140 L HN 0.124 nan 8.230 nan 0.000 0.432 141 L N -0.712 120.622 121.223 0.184 0.000 2.046 141 L HA -0.205 4.147 4.340 0.021 0.000 0.208 141 L C 2.588 179.501 176.870 0.072 0.000 1.077 141 L CA 1.630 56.541 54.840 0.119 0.000 0.747 141 L CB -0.871 41.248 42.059 0.101 0.000 0.896 141 L HN 0.339 nan 8.230 nan 0.000 0.432 142 E N 0.867 121.116 120.200 0.082 0.000 2.110 142 E HA -0.208 4.155 4.350 0.021 0.000 0.193 142 E C 2.244 178.764 176.600 -0.134 0.000 0.988 142 E CA 1.704 58.080 56.400 -0.040 0.000 0.804 142 E CB -0.145 29.525 29.700 -0.050 0.000 0.745 142 E HN 0.468 nan 8.360 nan 0.000 0.458 143 S N -0.984 114.726 115.700 0.018 0.000 2.399 143 S HA -0.112 4.371 4.470 0.021 0.000 0.231 143 S C 2.058 176.670 174.600 0.020 0.000 1.022 143 S CA 1.219 59.447 58.200 0.046 0.000 0.983 143 S CB -0.473 62.893 63.200 0.276 0.000 0.803 143 S HN 0.130 nan 8.310 nan 0.000 0.480 144 V N 1.987 121.914 119.914 0.022 0.000 2.488 144 V HA 0.015 4.147 4.120 0.021 0.000 0.246 144 V C 2.817 178.881 176.094 -0.050 0.000 1.046 144 V CA 1.619 63.910 62.300 -0.014 0.000 1.053 144 V CB -0.736 31.075 31.823 -0.019 0.000 0.679 144 V HN 0.428 nan 8.190 nan 0.000 0.458 145 R N -0.102 120.368 120.500 -0.051 0.000 2.127 145 R HA -0.088 4.264 4.340 0.021 0.000 0.238 145 R C 2.191 178.463 176.300 -0.047 0.000 1.134 145 R CA 1.419 57.491 56.100 -0.047 0.000 0.975 145 R CB -0.448 29.831 30.300 -0.036 0.000 0.865 145 R HN 0.438 nan 8.270 nan 0.000 0.447 146 I N 0.340 120.860 120.570 -0.084 0.000 2.208 146 I HA -0.295 3.887 4.170 0.021 0.000 0.245 146 I C 2.005 178.100 176.117 -0.038 0.000 1.097 146 I CA 1.817 63.068 61.300 -0.080 0.000 1.363 146 I CB -0.115 37.814 38.000 -0.118 0.000 1.051 146 I HN 0.248 nan 8.210 nan 0.000 0.413 147 S N -1.310 114.365 115.700 -0.041 0.000 2.559 147 S HA 0.088 4.571 4.470 0.021 0.000 0.226 147 S C 1.594 176.157 174.600 -0.061 0.000 1.030 147 S CA -0.313 57.858 58.200 -0.048 0.000 0.956 147 S CB 0.024 63.179 63.200 -0.074 0.000 0.900 147 S HN 0.199 nan 8.310 nan 0.000 0.510 148 M N 3.634 123.199 119.600 -0.058 0.000 2.065 148 M HA 0.101 4.593 4.480 0.021 0.000 0.259 148 M C 2.160 178.449 176.300 -0.017 0.000 1.069 148 M CA 2.117 57.373 55.300 -0.073 0.000 1.110 148 M CB -1.065 31.466 32.600 -0.114 0.000 1.328 148 M HN 0.418 nan 8.290 nan 0.000 0.405 149 A N -0.458 122.427 122.820 0.108 0.000 1.902 149 A HA 0.076 4.409 4.320 0.021 0.000 0.217 149 A C 2.353 179.930 177.584 -0.012 0.000 1.181 149 A CA 2.024 54.147 52.037 0.143 0.000 0.623 149 A CB -1.439 17.707 19.000 0.244 0.000 0.818 149 A HN 0.684 nan 8.150 nan 0.000 0.443 150 A N -0.715 122.130 122.820 0.043 0.000 1.969 150 A HA 0.034 4.366 4.320 0.021 0.000 0.218 150 A C 2.081 179.645 177.584 -0.034 0.000 1.169 150 A CA 1.620 53.728 52.037 0.120 0.000 0.635 150 A CB -0.477 18.593 19.000 0.117 0.000 0.810 150 A HN 0.645 nan 8.150 nan 0.000 0.445 151 L N 0.111 121.243 121.223 -0.152 0.000 2.072 151 L HA -0.071 4.281 4.340 0.021 0.000 0.205 151 L C 2.068 178.691 176.870 -0.411 0.000 1.079 151 L CA 2.223 56.911 54.840 -0.254 0.000 0.752 151 L CB -0.710 41.189 42.059 -0.267 0.000 0.906 151 L HN 0.498 nan 8.230 nan 0.000 0.436 152 E N -0.304 119.576 120.200 -0.533 0.000 2.077 152 E HA -0.213 4.149 4.350 0.021 0.000 0.193 152 E C 2.170 178.165 176.600 -1.009 0.000 0.989 152 E CA 1.142 57.024 56.400 -0.863 0.000 0.800 152 E CB -0.299 28.748 29.700 -1.088 0.000 0.746 152 E HN 0.650 nan 8.360 nan 0.000 0.452 153 A N 1.539 123.839 122.820 -0.867 0.000 1.902 153 A HA -0.135 4.198 4.320 0.021 0.000 0.217 153 A C 2.409 179.708 177.584 -0.474 0.000 1.181 153 A CA 1.694 53.441 52.037 -0.484 0.000 0.623 153 A CB -0.649 18.124 19.000 -0.378 0.000 0.818 153 A HN 0.298 nan 8.150 nan 0.000 0.443 154 A N -0.020 122.545 122.820 -0.424 0.000 1.908 154 A HA -0.109 4.223 4.320 0.021 0.000 0.218 154 A C 2.107 179.514 177.584 -0.295 0.000 1.181 154 A CA 1.560 53.409 52.037 -0.313 0.000 0.627 154 A CB -0.639 18.243 19.000 -0.198 0.000 0.818 154 A HN 0.515 nan 8.150 nan 0.000 0.445 155 I N -0.216 120.142 120.570 -0.354 0.000 2.163 155 I HA -0.316 3.867 4.170 0.021 0.000 0.243 155 I C 3.006 178.995 176.117 -0.213 0.000 1.085 155 I CA 1.160 62.260 61.300 -0.333 0.000 1.347 155 I CB -0.418 37.281 38.000 -0.501 0.000 1.044 155 I HN 0.361 nan 8.210 nan 0.000 0.408 156 A N 0.994 123.717 122.820 -0.161 0.000 1.883 156 A HA -0.195 4.138 4.320 0.021 0.000 0.217 156 A C 2.312 179.843 177.584 -0.088 0.000 1.186 156 A CA 1.610 53.618 52.037 -0.048 0.000 0.624 156 A CB -0.987 18.051 19.000 0.063 0.000 0.822 156 A HN 0.401 nan 8.150 nan 0.000 0.444 157 L N -0.809 120.320 121.223 -0.157 0.000 2.083 157 L HA -0.179 4.174 4.340 0.021 0.000 0.209 157 L C 2.797 179.588 176.870 -0.132 0.000 1.083 157 L CA 1.777 56.526 54.840 -0.152 0.000 0.752 157 L CB -0.949 40.985 42.059 -0.208 0.000 0.899 157 L HN 0.366 nan 8.230 nan 0.000 0.433 158 T N -0.633 113.828 114.554 -0.154 0.000 2.746 158 T HA -0.147 4.215 4.350 0.021 0.000 0.267 158 T C 2.006 176.639 174.700 -0.112 0.000 1.039 158 T CA 1.330 63.342 62.100 -0.147 0.000 1.142 158 T CB -0.208 68.544 68.868 -0.193 0.000 0.866 158 T HN 0.064 nan 8.240 nan 0.000 0.444 159 V N 1.434 121.272 119.914 -0.127 0.000 2.343 159 V HA -0.173 3.960 4.120 0.021 0.000 0.247 159 V C 2.458 178.599 176.094 0.077 0.000 1.051 159 V CA 1.675 63.937 62.300 -0.062 0.000 1.036 159 V CB -0.585 31.234 31.823 -0.006 0.000 0.654 159 V HN 0.539 nan 8.190 nan 0.000 0.451 160 E N -0.230 119.985 120.200 0.026 0.000 2.047 160 E HA -0.221 4.141 4.350 0.021 0.000 0.191 160 E C 2.133 178.754 176.600 0.036 0.000 0.987 160 E CA 1.214 57.636 56.400 0.037 0.000 0.799 160 E CB -0.253 29.442 29.700 -0.007 0.000 0.752 160 E HN 0.389 nan 8.360 nan 0.000 0.449 161 L N 0.619 121.821 121.223 -0.035 0.000 2.079 161 L HA -0.173 4.179 4.340 0.021 0.000 0.210 161 L C 2.007 178.881 176.870 0.007 0.000 1.081 161 L CA 1.483 56.246 54.840 -0.127 0.000 0.752 161 L CB -0.522 41.380 42.059 -0.262 0.000 0.896 161 L HN 0.105 nan 8.230 nan 0.000 0.433 162 F N 0.386 120.316 119.950 -0.033 0.000 2.154 162 F HA -0.257 4.283 4.527 0.021 0.000 0.301 162 F C 1.718 177.590 175.800 0.119 0.000 1.087 162 F CA 1.918 59.955 58.000 0.061 0.000 1.274 162 F CB -0.099 38.940 39.000 0.064 0.000 1.009 162 F HN 0.235 nan 8.300 nan 0.000 0.485 163 D N 0.161 120.734 120.400 0.288 0.000 2.336 163 D HA 0.114 4.767 4.640 0.021 0.000 0.228 163 D C -0.233 176.132 176.300 0.108 0.000 1.120 163 D CA 0.310 54.423 54.000 0.189 0.000 0.839 163 D CB 0.250 41.171 40.800 0.201 0.000 0.932 163 D HN -0.028 nan 8.370 nan 0.000 0.509 164 V N 0.914 120.891 119.914 0.104 0.000 2.394 164 V HA 0.148 4.280 4.120 0.021 0.000 0.282 164 V C 0.569 176.815 176.094 0.253 0.000 1.031 164 V CA -0.783 61.596 62.300 0.132 0.000 0.881 164 V CB 1.799 33.660 31.823 0.063 0.000 0.982 164 V HN -0.018 nan 8.190 nan 0.000 0.451 165 S N 3.561 119.360 115.700 0.165 0.000 2.549 165 S HA 0.137 4.620 4.470 0.021 0.000 0.279 165 S C 0.959 175.634 174.600 0.125 0.000 1.321 165 S CA -0.537 57.726 58.200 0.106 0.000 1.054 165 S CB 0.547 63.773 63.200 0.043 0.000 0.899 165 S HN 0.646 nan 8.310 nan 0.000 0.497 166 L N 5.990 127.146 121.223 -0.110 0.000 2.265 166 L HA 0.033 4.385 4.340 0.021 0.000 0.215 166 L C 2.359 179.159 176.870 -0.116 0.000 1.117 166 L CA 1.660 56.260 54.840 -0.399 0.000 0.782 166 L CB -0.433 41.302 42.059 -0.540 0.000 0.914 166 L HN 0.706 nan 8.230 nan 0.000 0.441 167 R N -1.355 119.125 120.500 -0.035 0.000 2.235 167 R HA 0.032 4.385 4.340 0.021 0.000 0.213 167 R C 1.076 177.381 176.300 0.009 0.000 1.059 167 R CA 0.509 56.630 56.100 0.034 0.000 0.997 167 R CB -0.284 30.031 30.300 0.025 0.000 0.884 167 R HN 0.333 nan 8.270 nan 0.000 0.462 168 S N 1.251 116.934 115.700 -0.028 0.000 2.565 168 S HA 0.156 4.639 4.470 0.021 0.000 0.274 168 S C -1.549 172.939 174.600 -0.187 0.000 1.309 168 S CA -1.824 56.294 58.200 -0.136 0.000 1.043 168 S CB 1.194 64.379 63.200 -0.026 0.000 0.939 168 S HN -0.039 nan 8.310 nan 0.000 0.504 169 P HA -0.094 nan 4.420 nan 0.000 0.225 169 P C 0.941 178.239 177.300 -0.004 0.000 1.148 169 P CA 0.808 63.797 63.100 -0.185 0.000 0.779 169 P CB 0.123 31.696 31.700 -0.211 0.000 0.780 170 E N -1.203 118.989 120.200 -0.012 0.000 2.204 170 E HA -0.163 4.199 4.350 0.021 0.000 0.195 170 E C 1.665 178.297 176.600 0.052 0.000 0.990 170 E CA 0.494 56.904 56.400 0.017 0.000 0.821 170 E CB -0.411 29.293 29.700 0.005 0.000 0.750 170 E HN 0.190 nan 8.360 nan 0.000 0.477 171 F N 0.802 120.744 119.950 -0.013 0.000 2.113 171 F HA -0.186 4.354 4.527 0.021 0.000 0.297 171 F C 2.216 178.032 175.800 0.027 0.000 1.103 171 F CA 1.507 59.513 58.000 0.010 0.000 1.248 171 F CB -0.184 38.824 39.000 0.013 0.000 0.999 171 F HN 0.012 nan 8.300 nan 0.000 0.475 172 A N -0.194 122.803 122.820 0.295 0.000 1.902 172 A HA -0.244 4.089 4.320 0.021 0.000 0.217 172 A C 2.070 179.707 177.584 0.089 0.000 1.181 172 A CA 1.873 54.033 52.037 0.205 0.000 0.623 172 A CB -0.881 18.228 19.000 0.182 0.000 0.818 172 A HN 0.574 nan 8.150 nan 0.000 0.443 173 Q N -0.953 118.882 119.800 0.058 0.000 2.050 173 Q HA -0.143 4.210 4.340 0.021 0.000 0.202 173 Q C 2.271 178.268 176.000 -0.005 0.000 0.980 173 Q CA 1.326 57.146 55.803 0.029 0.000 0.840 173 Q CB -0.160 28.592 28.738 0.024 0.000 0.898 173 Q HN 0.429 nan 8.270 nan 0.000 0.424 174 R N -0.059 120.407 120.500 -0.057 0.000 2.148 174 R HA 0.061 4.414 4.340 0.021 0.000 0.223 174 R C 2.206 178.432 176.300 -0.124 0.000 1.088 174 R CA 0.693 56.733 56.100 -0.100 0.000 0.985 174 R CB -0.368 29.838 30.300 -0.157 0.000 0.880 174 R HN 0.145 nan 8.270 nan 0.000 0.451 175 S N 1.335 116.947 115.700 -0.147 0.000 2.368 175 S HA -0.097 4.386 4.470 0.021 0.000 0.224 175 S C 1.264 175.859 174.600 -0.009 0.000 1.029 175 S CA 1.179 59.324 58.200 -0.092 0.000 0.988 175 S CB -0.114 63.072 63.200 -0.022 0.000 0.838 175 S HN 0.245 nan 8.310 nan 0.000 0.462 176 D N 1.200 121.611 120.400 0.018 0.000 2.104 176 D HA -0.133 4.520 4.640 0.021 0.000 0.194 176 D C 1.979 178.305 176.300 0.042 0.000 0.994 176 D CA 1.051 55.072 54.000 0.035 0.000 0.830 176 D CB -0.397 40.428 40.800 0.040 0.000 0.959 176 D HN 0.507 nan 8.370 nan 0.000 0.452 177 E N 0.010 120.242 120.200 0.052 0.000 2.058 177 E HA -0.192 4.170 4.350 0.021 0.000 0.194 177 E C 2.179 178.891 176.600 0.187 0.000 0.997 177 E CA 0.574 57.045 56.400 0.119 0.000 0.801 177 E CB -0.145 29.621 29.700 0.110 0.000 0.746 177 E HN 0.071 nan 8.360 nan 0.000 0.450 178 L N 1.925 123.194 121.223 0.076 0.000 2.013 178 L HA -0.235 4.118 4.340 0.021 0.000 0.212 178 L C 2.293 179.203 176.870 0.066 0.000 1.073 178 L CA 2.099 56.965 54.840 0.044 0.000 0.753 178 L CB -0.658 41.367 42.059 -0.058 0.000 0.890 178 L HN 0.208 nan 8.230 nan 0.000 0.432 179 E N -0.315 119.906 120.200 0.036 0.000 2.118 179 E HA -0.232 4.130 4.350 0.021 0.000 0.195 179 E C 1.997 178.610 176.600 0.022 0.000 0.992 179 E CA 1.347 57.760 56.400 0.020 0.000 0.804 179 E CB -0.063 29.650 29.700 0.022 0.000 0.741 179 E HN 0.643 nan 8.360 nan 0.000 0.458 180 A N -0.220 122.616 122.820 0.026 0.000 1.930 180 A HA -0.146 4.186 4.320 0.021 0.000 0.217 180 A C 1.971 179.487 177.584 -0.115 0.000 1.175 180 A CA 1.080 53.083 52.037 -0.056 0.000 0.627 180 A CB -0.776 18.162 19.000 -0.103 0.000 0.815 180 A HN 0.323 nan 8.150 nan 0.000 0.443 181 Y N -0.085 120.189 120.300 -0.044 0.000 2.242 181 Y HA -0.043 4.520 4.550 0.020 0.000 0.291 181 Y C 2.099 177.953 175.900 -0.078 0.000 1.137 181 Y CA 1.275 59.340 58.100 -0.059 0.000 1.181 181 Y CB -0.240 38.175 38.460 -0.073 0.000 0.989 181 Y HN 0.159 nan 8.280 nan 0.000 0.527 182 L N -0.165 121.091 121.223 0.055 0.000 2.376 182 L HA -0.184 4.168 4.340 0.021 0.000 0.219 182 L C 2.337 179.193 176.870 -0.023 0.000 1.133 182 L CA 0.789 55.614 54.840 -0.023 0.000 0.816 182 L CB -0.336 41.694 42.059 -0.048 0.000 0.933 182 L HN 0.217 nan 8.230 nan 0.000 0.449 183 Q N 0.630 120.424 119.800 -0.011 0.000 2.170 183 Q HA -0.202 4.150 4.340 0.021 0.000 0.203 183 Q C 2.070 178.071 176.000 0.002 0.000 0.976 183 Q CA 1.474 57.277 55.803 -0.000 0.000 0.858 183 Q CB 0.044 28.774 28.738 -0.013 0.000 0.907 183 Q HN 0.162 nan 8.270 nan 0.000 0.433 184 K N -0.257 120.130 120.400 -0.020 0.000 2.113 184 K HA -0.158 4.175 4.320 0.021 0.000 0.208 184 K C 1.849 178.445 176.600 -0.007 0.000 1.047 184 K CA 1.453 57.731 56.287 -0.016 0.000 0.928 184 K CB -0.315 32.168 32.500 -0.028 0.000 0.716 184 K HN 0.385 nan 8.250 nan 0.000 0.446 185 M N 0.439 120.009 119.600 -0.049 0.000 2.108 185 M HA -0.134 4.358 4.480 0.021 0.000 0.261 185 M C 2.385 178.778 176.300 0.155 0.000 1.066 185 M CA 1.204 56.455 55.300 -0.082 0.000 1.107 185 M CB -1.166 31.216 32.600 -0.363 0.000 1.356 185 M HN -0.132 nan 8.290 nan 0.000 0.406 186 V N 0.208 120.217 119.914 0.157 0.000 2.295 186 V HA -0.254 3.878 4.120 0.021 0.000 0.246 186 V C 2.405 178.599 176.094 0.166 0.000 1.049 186 V CA 2.054 64.471 62.300 0.194 0.000 1.024 186 V CB -0.855 31.041 31.823 0.122 0.000 0.648 186 V HN 0.509 nan 8.190 nan 0.000 0.447 187 E N 0.155 120.425 120.200 0.117 0.000 2.118 187 E HA -0.220 4.142 4.350 0.021 0.000 0.195 187 E C 2.347 179.054 176.600 0.179 0.000 0.992 187 E CA 1.580 58.055 56.400 0.124 0.000 0.804 187 E CB -0.080 29.665 29.700 0.076 0.000 0.741 187 E HN 0.604 nan 8.360 nan 0.000 0.458 188 S N 0.489 116.284 115.700 0.159 0.000 2.359 188 S HA -0.154 4.328 4.470 0.021 0.000 0.224 188 S C 1.868 176.647 174.600 0.298 0.000 1.035 188 S CA 1.060 59.377 58.200 0.196 0.000 1.018 188 S CB -0.105 63.180 63.200 0.141 0.000 0.876 188 S HN 0.317 nan 8.310 nan 0.000 0.448 189 I N 1.101 121.864 120.570 0.323 0.000 2.353 189 I HA -0.033 4.149 4.170 0.021 0.000 0.248 189 I C 2.257 178.594 176.117 0.368 0.000 1.119 189 I CA 0.749 62.255 61.300 0.345 0.000 1.417 189 I CB -1.492 36.712 38.000 0.341 0.000 1.078 189 I HN 0.139 nan 8.210 nan 0.000 0.421 190 V N 0.495 120.574 119.914 0.275 0.000 2.332 190 V HA -0.325 3.807 4.120 0.021 0.000 0.248 190 V C 2.435 178.673 176.094 0.239 0.000 1.055 190 V CA 1.895 64.313 62.300 0.196 0.000 1.038 190 V CB -0.859 31.028 31.823 0.107 0.000 0.651 190 V HN 0.335 nan 8.190 nan 0.000 0.450 191 Y N 1.017 121.425 120.300 0.181 0.000 2.163 191 Y HA -0.157 4.405 4.550 0.020 0.000 0.288 191 Y C 2.413 178.462 175.900 0.248 0.000 1.136 191 Y CA 1.507 59.751 58.100 0.241 0.000 1.147 191 Y CB -0.504 38.101 38.460 0.242 0.000 0.987 191 Y HN 0.158 nan 8.280 nan 0.000 0.509 192 A N -0.711 122.333 122.820 0.373 0.000 1.940 192 A HA -0.253 4.080 4.320 0.021 0.000 0.219 192 A C 2.028 179.652 177.584 0.067 0.000 1.176 192 A CA 1.852 54.021 52.037 0.220 0.000 0.631 192 A CB -1.472 17.634 19.000 0.176 0.000 0.814 192 A HN 0.654 nan 8.150 nan 0.000 0.446 193 Y N -0.584 119.709 120.300 -0.011 0.000 2.181 193 Y HA -0.190 4.373 4.550 0.022 0.000 0.288 193 Y C 2.700 178.494 175.900 -0.176 0.000 1.146 193 Y CA 2.174 60.227 58.100 -0.080 0.000 1.164 193 Y CB -0.160 38.257 38.460 -0.072 0.000 0.982 193 Y HN 0.287 nan 8.280 nan 0.000 0.515 194 R N -1.238 119.187 120.500 -0.126 0.000 2.073 194 R HA -0.113 4.239 4.340 0.021 0.000 0.229 194 R C 1.174 177.061 176.300 -0.690 0.000 1.120 194 R CA 1.655 57.440 56.100 -0.525 0.000 0.967 194 R CB -0.205 29.559 30.300 -0.893 0.000 0.862 194 R HN 0.284 nan 8.270 nan 0.000 0.436 195 F N -0.614 119.149 119.950 -0.312 0.000 2.717 195 F HA 0.330 4.869 4.527 0.019 0.000 0.297 195 F C 0.291 175.994 175.800 -0.161 0.000 1.113 195 F CA -0.189 57.551 58.000 -0.434 0.000 1.319 195 F CB 0.669 39.072 39.000 -0.994 0.000 1.097 195 F HN -0.172 nan 8.300 nan 0.000 0.595 196 I N 0.174 120.798 120.570 0.090 0.000 2.355 196 I HA 0.169 4.351 4.170 0.021 0.000 0.288 196 I C 0.337 176.502 176.117 0.080 0.000 0.999 196 I CA -0.771 60.624 61.300 0.158 0.000 1.163 196 I CB 1.386 39.487 38.000 0.169 0.000 1.316 196 I HN -0.164 nan 8.210 nan 0.000 0.454 197 S N 7.746 123.516 115.700 0.117 0.000 2.498 197 S HA 0.212 4.695 4.470 0.021 0.000 0.281 197 S C -1.564 173.106 174.600 0.116 0.000 1.265 197 S CA -0.937 57.315 58.200 0.087 0.000 1.071 197 S CB 0.826 64.086 63.200 0.099 0.000 0.894 197 S HN 0.365 nan 8.310 nan 0.000 0.491 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 1.574 178.973 177.300 0.166 0.000 1.150 198 P CA 0.954 64.105 63.100 0.086 0.000 0.837 198 P CB 0.091 31.781 31.700 -0.018 0.000 0.786 199 Q N 0.024 119.889 119.800 0.107 0.000 2.045 199 Q HA -0.160 4.192 4.340 0.021 0.000 0.206 199 Q C 1.804 177.895 176.000 0.152 0.000 0.991 199 Q CA 2.128 57.997 55.803 0.110 0.000 0.851 199 Q CB -1.243 27.536 28.738 0.067 0.000 0.911 199 Q HN 0.022 nan 8.270 nan 0.000 0.418 200 V N 0.412 120.416 119.914 0.150 0.000 2.548 200 V HA -0.127 4.006 4.120 0.021 0.000 0.249 200 V C 1.966 178.154 176.094 0.157 0.000 1.055 200 V CA 1.549 63.929 62.300 0.134 0.000 1.065 200 V CB -0.779 31.119 31.823 0.124 0.000 0.681 200 V HN 0.454 nan 8.190 nan 0.000 0.462 201 F N 0.388 120.390 119.950 0.087 0.000 2.075 201 F HA -0.258 4.283 4.527 0.024 0.000 0.297 201 F C 2.347 178.191 175.800 0.073 0.000 1.113 201 F CA 2.206 60.261 58.000 0.092 0.000 1.218 201 F CB -0.478 38.583 39.000 0.102 0.000 0.984 201 F HN 0.216 nan 8.300 nan 0.000 0.472 202 Y N 0.991 121.365 120.300 0.123 0.000 2.200 202 Y HA -0.187 4.375 4.550 0.020 0.000 0.290 202 Y C 2.015 177.827 175.900 -0.148 0.000 1.137 202 Y CA 2.111 60.186 58.100 -0.043 0.000 1.163 202 Y CB -0.514 37.950 38.460 0.008 0.000 0.988 202 Y HN 0.085 nan 8.280 nan 0.000 0.518 203 D N -0.638 119.791 120.400 0.048 0.000 2.213 203 D HA -0.077 4.575 4.640 0.021 0.000 0.205 203 D C 1.732 177.961 176.300 -0.119 0.000 0.961 203 D CA 1.210 55.190 54.000 -0.032 0.000 0.853 203 D CB 0.091 40.933 40.800 0.071 0.000 0.967 203 D HN 0.491 nan 8.370 nan 0.000 0.496 204 E N -0.644 119.496 120.200 -0.099 0.000 2.364 204 E HA 0.178 4.541 4.350 0.021 0.000 0.203 204 E C 2.033 178.602 176.600 -0.052 0.000 0.888 204 E CA 0.078 56.452 56.400 -0.044 0.000 0.989 204 E CB 0.886 30.595 29.700 0.015 0.000 0.985 204 E HN 0.234 nan 8.360 nan 0.000 0.499 205 L N 0.213 121.291 121.223 -0.241 0.000 2.347 205 L HA 0.216 4.568 4.340 0.021 0.000 0.196 205 L C 2.669 179.111 176.870 -0.714 0.000 1.072 205 L CA 0.082 54.700 54.840 -0.369 0.000 0.817 205 L CB -0.370 41.478 42.059 -0.351 0.000 1.029 205 L HN -0.051 nan 8.230 nan 0.000 0.478 206 R N 1.208 121.193 120.500 -0.859 0.000 2.133 206 R HA -0.193 4.159 4.340 0.021 0.000 0.247 206 R C -0.596 175.343 176.300 -0.602 0.000 1.151 206 R CA 1.913 57.578 56.100 -0.726 0.000 0.971 206 R CB -1.189 28.706 30.300 -0.674 0.000 0.866 206 R HN 0.224 nan 8.270 nan 0.000 0.447 207 P HA -0.112 nan 4.420 nan 0.000 0.223 207 P C 0.344 177.183 177.300 -0.768 0.000 1.144 207 P CA 1.164 63.894 63.100 -0.617 0.000 0.783 207 P CB -0.091 31.221 31.700 -0.646 0.000 0.771 208 F N -3.375 116.101 119.950 -0.790 0.000 2.811 208 F HA 0.019 4.551 4.527 0.008 0.000 0.301 208 F C 0.957 176.302 175.800 -0.759 0.000 1.151 208 F CA 0.568 58.022 58.000 -0.909 0.000 1.412 208 F CB -0.434 37.782 39.000 -1.307 0.000 1.113 208 F HN -0.045 nan 8.300 nan 0.000 0.579 209 Y N -0.185 119.969 120.300 -0.244 0.000 2.658 209 Y HA 0.231 4.797 4.550 0.027 0.000 0.276 209 Y C 0.719 176.551 175.900 -0.113 0.000 1.167 209 Y CA -1.248 56.755 58.100 -0.161 0.000 1.230 209 Y CB -1.050 37.346 38.460 -0.106 0.000 1.144 209 Y HN -0.138 nan 8.280 nan 0.000 0.529 210 E N 2.519 122.697 120.200 -0.036 0.000 2.390 210 E HA 0.135 4.497 4.350 0.021 0.000 0.261 210 E C -2.279 174.330 176.600 0.014 0.000 1.076 210 E CA -1.691 54.689 56.400 -0.033 0.000 0.905 210 E CB 0.391 30.032 29.700 -0.099 0.000 0.984 210 E HN 0.080 nan 8.360 nan 0.000 0.427 211 P HA 0.190 nan 4.420 nan 0.000 0.274 211 P C -0.135 177.200 177.300 0.058 0.000 1.237 211 P CA -0.023 63.110 63.100 0.055 0.000 0.793 211 P CB 0.507 32.227 31.700 0.035 0.000 0.977 212 I N -1.808 118.826 120.570 0.106 0.000 2.846 212 I HA 0.613 4.795 4.170 0.021 0.000 0.307 212 I C -0.303 175.893 176.117 0.132 0.000 1.053 212 I CA -1.618 59.745 61.300 0.105 0.000 1.050 212 I CB 2.478 40.548 38.000 0.117 0.000 1.239 212 I HN 0.070 nan 8.210 nan 0.000 0.439 213 R N 3.081 123.643 120.500 0.103 0.000 2.265 213 R HA 0.729 5.081 4.340 0.021 0.000 0.319 213 R C -1.355 175.029 176.300 0.141 0.000 1.006 213 R CA -0.704 55.458 56.100 0.103 0.000 0.880 213 R CB 1.924 32.256 30.300 0.053 0.000 1.077 213 R HN 0.553 nan 8.270 nan 0.000 0.454 214 V N 0.853 120.897 119.914 0.217 0.000 2.808 214 V HA 0.414 4.546 4.120 0.021 0.000 0.308 214 V C 0.764 176.989 176.094 0.219 0.000 1.099 214 V CA -0.646 61.775 62.300 0.202 0.000 0.920 214 V CB 1.886 33.819 31.823 0.183 0.000 1.014 214 V HN 1.026 nan 8.190 nan 0.000 0.425 215 G N 2.548 111.424 108.800 0.127 0.000 2.283 215 G HA2 0.077 4.049 3.960 0.021 0.000 0.280 215 G HA3 0.077 4.049 3.960 0.021 0.000 0.280 215 G C 1.168 176.114 174.900 0.076 0.000 1.029 215 G CA 0.805 45.967 45.100 0.104 0.000 0.840 215 G HN 2.592 nan 8.290 nan 0.000 0.505 216 G N -1.630 107.203 108.800 0.054 0.000 2.160 216 G HA2 0.026 3.999 3.960 0.021 0.000 0.251 216 G HA3 0.026 3.999 3.960 0.021 0.000 0.251 216 G C 0.235 175.127 174.900 -0.014 0.000 1.008 216 G CA 1.603 46.715 45.100 0.019 0.000 0.724 216 G HN 2.127 nan 8.290 nan 0.000 0.514 217 Q N -1.715 118.067 119.800 -0.031 0.000 2.615 217 Q HA 0.763 5.116 4.340 0.021 0.000 0.298 217 Q C -0.891 174.985 176.000 -0.207 0.000 1.023 217 Q CA -0.849 54.862 55.803 -0.153 0.000 0.768 217 Q CB 1.132 29.711 28.738 -0.266 0.000 1.500 217 Q HN 0.233 nan 8.270 nan 0.000 0.441 218 S N 0.684 116.215 115.700 -0.281 0.000 2.437 218 S HA 0.505 4.987 4.470 0.021 0.000 0.305 218 S C -1.513 172.901 174.600 -0.310 0.000 1.109 218 S CA -0.434 57.656 58.200 -0.184 0.000 1.099 218 S CB 0.159 63.303 63.200 -0.093 0.000 1.004 218 S HN 0.384 nan 8.310 nan 0.000 0.475 219 Y N 2.162 122.511 120.300 0.081 0.000 2.331 219 Y HA 0.443 5.005 4.550 0.020 0.000 0.338 219 Y C 0.404 176.392 175.900 0.147 0.000 0.992 219 Y CA -0.959 57.244 58.100 0.171 0.000 1.121 219 Y CB 0.601 39.165 38.460 0.173 0.000 1.184 219 Y HN 0.463 nan 8.280 nan 0.000 0.469 220 L N 2.603 123.983 121.223 0.262 0.000 2.473 220 L HA 0.320 4.673 4.340 0.021 0.000 0.268 220 L C 1.187 178.082 176.870 0.042 0.000 1.215 220 L CA -0.192 54.669 54.840 0.035 0.000 0.823 220 L CB 0.240 42.188 42.059 -0.186 0.000 1.099 220 L HN 0.829 nan 8.230 nan 0.000 0.483 221 G N 0.687 109.508 108.800 0.036 0.000 2.599 221 G HA2 0.337 4.309 3.960 0.021 0.000 0.264 221 G HA3 0.337 4.309 3.960 0.021 0.000 0.264 221 G C -2.203 172.670 174.900 -0.044 0.000 1.200 221 G CA -0.894 44.244 45.100 0.064 0.000 0.896 221 G HN 0.531 nan 8.290 nan 0.000 0.536 222 P HA 0.168 nan 4.420 nan 0.000 0.220 222 P C 0.542 177.657 177.300 -0.309 0.000 1.806 222 P CA -0.055 62.973 63.100 -0.121 0.000 0.976 222 P CB 0.195 31.881 31.700 -0.023 0.000 1.952 223 G N 0.788 109.403 108.800 -0.309 0.000 2.507 223 G HA2 0.343 4.316 3.960 0.021 0.000 0.271 223 G HA3 0.343 4.316 3.960 0.021 0.000 0.271 223 G C 1.179 175.985 174.900 -0.156 0.000 1.189 223 G CA -0.213 44.707 45.100 -0.300 0.000 0.859 223 G HN 0.226 nan 8.290 nan 0.000 0.542 224 A N 0.641 123.410 122.820 -0.084 0.000 2.076 224 A HA -0.044 4.289 4.320 0.021 0.000 0.220 224 A C 2.445 179.994 177.584 -0.058 0.000 1.160 224 A CA 1.641 53.656 52.037 -0.035 0.000 0.653 224 A CB -0.538 18.489 19.000 0.045 0.000 0.801 224 A HN 1.073 nan 8.150 nan 0.000 0.455 225 V N 0.370 120.226 119.914 -0.096 0.000 2.546 225 V HA -0.276 3.856 4.120 0.021 0.000 0.254 225 V C 1.940 177.829 176.094 -0.341 0.000 1.076 225 V CA 2.625 64.783 62.300 -0.236 0.000 1.087 225 V CB -0.603 30.986 31.823 -0.391 0.000 0.674 225 V HN 0.736 nan 8.190 nan 0.000 0.470 226 E N -0.527 119.546 120.200 -0.212 0.000 2.478 226 E HA 0.013 4.376 4.350 0.021 0.000 0.198 226 E C 0.840 177.473 176.600 0.055 0.000 1.046 226 E CA -0.158 56.217 56.400 -0.042 0.000 0.870 226 E CB -0.067 29.637 29.700 0.006 0.000 0.818 226 E HN 0.595 nan 8.360 nan 0.000 0.527 227 M N 2.265 121.852 119.600 -0.020 0.000 2.251 227 M HA -0.015 4.478 4.480 0.021 0.000 0.343 227 M C -1.720 174.542 176.300 -0.064 0.000 1.245 227 M CA -0.850 54.410 55.300 -0.068 0.000 1.061 227 M CB 0.289 32.817 32.600 -0.121 0.000 1.723 227 M HN -0.185 nan 8.290 nan 0.000 0.449 228 P HA -0.024 nan 4.420 nan 0.000 0.259 228 P C 0.871 177.873 177.300 -0.495 0.000 1.480 228 P CA 0.233 63.054 63.100 -0.465 0.000 0.842 228 P CB -0.180 31.215 31.700 -0.509 0.000 1.513 229 L N 0.811 121.867 121.223 -0.277 0.000 2.081 229 L HA -0.185 4.168 4.340 0.021 0.000 0.212 229 L C 2.226 179.037 176.870 -0.099 0.000 1.080 229 L CA 1.982 56.701 54.840 -0.202 0.000 0.754 229 L CB -1.472 40.488 42.059 -0.165 0.000 0.893 229 L HN 0.012 nan 8.230 nan 0.000 0.433 230 F N -2.551 117.397 119.950 -0.004 0.000 2.269 230 F HA -0.077 4.462 4.527 0.020 0.000 0.301 230 F C 1.880 177.705 175.800 0.041 0.000 1.082 230 F CA 1.298 59.349 58.000 0.084 0.000 1.360 230 F CB -1.534 37.512 39.000 0.077 0.000 1.041 230 F HN -0.100 nan 8.300 nan 0.000 0.512 231 V N 1.431 120.900 119.914 -0.742 0.000 2.323 231 V HA -0.246 3.887 4.120 0.021 0.000 0.244 231 V C 2.593 178.548 176.094 -0.231 0.000 1.041 231 V CA 1.725 63.782 62.300 -0.405 0.000 1.025 231 V CB -0.723 30.798 31.823 -0.504 0.000 0.656 231 V HN 0.575 nan 8.190 nan 0.000 0.451 232 L N 0.096 121.136 121.223 -0.305 0.000 1.990 232 L HA -0.266 4.086 4.340 0.021 0.000 0.213 232 L C 2.570 179.309 176.870 -0.218 0.000 1.072 232 L CA 2.140 56.821 54.840 -0.266 0.000 0.755 232 L CB -0.314 41.584 42.059 -0.269 0.000 0.889 232 L HN 0.377 nan 8.230 nan 0.000 0.432 233 E N -1.628 118.461 120.200 -0.186 0.000 2.208 233 E HA -0.257 4.105 4.350 0.021 0.000 0.193 233 E C 1.912 178.217 176.600 -0.492 0.000 0.988 233 E CA 0.898 57.092 56.400 -0.343 0.000 0.828 233 E CB -0.141 29.410 29.700 -0.248 0.000 0.763 233 E HN 0.631 nan 8.360 nan 0.000 0.478 234 H N 0.740 119.621 119.070 -0.315 0.000 2.319 234 H HA -0.146 4.423 4.556 0.021 0.000 0.297 234 H C 1.902 177.068 175.328 -0.271 0.000 1.097 234 H CA 2.001 57.895 56.048 -0.258 0.000 1.285 234 H CB -0.093 29.562 29.762 -0.179 0.000 1.368 234 H HN -0.058 nan 8.280 nan 0.000 0.495 235 V N 0.145 119.878 119.914 -0.301 0.000 2.379 235 V HA -0.176 3.957 4.120 0.021 0.000 0.245 235 V C 2.561 178.521 176.094 -0.223 0.000 1.044 235 V CA 1.496 63.512 62.300 -0.473 0.000 1.036 235 V CB -0.725 30.658 31.823 -0.733 0.000 0.664 235 V HN 0.371 nan 8.190 nan 0.000 0.453 236 L N 0.446 121.571 121.223 -0.164 0.000 2.005 236 L HA -0.114 4.238 4.340 0.021 0.000 0.207 236 L C 2.001 179.023 176.870 0.253 0.000 1.072 236 L CA 2.413 57.272 54.840 0.032 0.000 0.744 236 L CB -0.403 41.664 42.059 0.014 0.000 0.895 236 L HN 0.703 nan 8.230 nan 0.000 0.433 237 W N -4.075 117.321 121.300 0.160 0.000 2.396 237 W HA 0.451 5.124 4.660 0.020 0.000 0.216 237 W C 1.191 177.813 176.519 0.172 0.000 0.949 237 W CA 0.385 57.858 57.345 0.213 0.000 1.168 237 W CB -0.427 29.247 29.460 0.358 0.000 0.829 237 W HN 0.119 nan 8.180 nan 0.000 0.663 238 G N 1.873 110.501 108.800 -0.286 0.000 3.088 238 G HA2 -0.021 3.952 3.960 0.021 0.000 0.217 238 G HA3 -0.021 3.952 3.960 0.021 0.000 0.217 238 G C 1.492 176.416 174.900 0.041 0.000 1.159 238 G CA 0.954 46.006 45.100 -0.079 0.000 0.760 238 G HN 0.179 nan 8.290 nan 0.000 0.550 239 S N 0.196 115.728 115.700 -0.280 0.000 2.383 239 S HA -0.175 4.308 4.470 0.021 0.000 0.229 239 S C 1.848 176.388 174.600 -0.099 0.000 1.030 239 S CA 1.287 59.163 58.200 -0.541 0.000 1.002 239 S CB -0.218 62.597 63.200 -0.642 0.000 0.829 239 S HN 0.399 nan 8.310 nan 0.000 0.467 240 Q N 0.953 120.774 119.800 0.036 0.000 2.246 240 Q HA 0.298 4.650 4.340 0.021 0.000 0.202 240 Q C 0.124 176.218 176.000 0.157 0.000 0.883 240 Q CA -0.275 55.586 55.803 0.097 0.000 0.952 240 Q CB 0.413 29.210 28.738 0.099 0.000 1.078 240 Q HN 0.572 nan 8.270 nan 0.000 0.493 241 S N 1.384 117.225 115.700 0.235 0.000 2.549 241 S HA -0.015 4.467 4.470 0.021 0.000 0.283 241 S C 0.468 175.217 174.600 0.250 0.000 1.320 241 S CA -0.324 58.056 58.200 0.299 0.000 1.058 241 S CB 0.599 64.106 63.200 0.511 0.000 0.882 241 S HN 0.343 nan 8.310 nan 0.000 0.498 242 D N 2.125 122.648 120.400 0.205 0.000 2.369 242 D HA 0.061 4.714 4.640 0.021 0.000 0.211 242 D C 0.074 176.480 176.300 0.176 0.000 1.077 242 D CA -0.250 53.849 54.000 0.164 0.000 0.842 242 D CB -0.205 40.666 40.800 0.119 0.000 0.947 242 D HN 0.492 nan 8.370 nan 0.000 0.509 243 D N 1.217 121.758 120.400 0.235 0.000 2.363 243 D HA -0.068 4.584 4.640 0.021 0.000 0.263 243 D C 0.911 177.360 176.300 0.249 0.000 1.258 243 D CA 0.054 54.195 54.000 0.236 0.000 0.907 243 D CB 1.331 42.292 40.800 0.269 0.000 1.107 243 D HN -0.084 nan 8.370 nan 0.000 0.495 244 Q N 2.468 122.373 119.800 0.175 0.000 2.119 244 Q HA -0.108 4.245 4.340 0.021 0.000 0.201 244 Q C 1.681 177.776 176.000 0.158 0.000 0.972 244 Q CA 1.680 57.570 55.803 0.144 0.000 0.847 244 Q CB -0.238 28.562 28.738 0.102 0.000 0.903 244 Q HN 0.541 nan 8.270 nan 0.000 0.433 245 T N -0.126 114.532 114.554 0.174 0.000 2.746 245 T HA -0.173 4.189 4.350 0.021 0.000 0.267 245 T C 1.301 176.167 174.700 0.277 0.000 1.039 245 T CA 1.476 63.686 62.100 0.183 0.000 1.142 245 T CB -0.559 68.400 68.868 0.151 0.000 0.866 245 T HN 0.408 nan 8.240 nan 0.000 0.444 246 Y N 2.205 122.617 120.300 0.186 0.000 2.163 246 Y HA -0.000 4.562 4.550 0.020 0.000 0.288 246 Y C 2.644 178.725 175.900 0.302 0.000 1.136 246 Y CA 1.129 59.387 58.100 0.264 0.000 1.147 246 Y CB -0.459 38.156 38.460 0.259 0.000 0.987 246 Y HN -0.040 nan 8.280 nan 0.000 0.509 247 R N 0.441 120.993 120.500 0.087 0.000 2.091 247 R HA -0.208 4.145 4.340 0.021 0.000 0.238 247 R C 2.104 178.401 176.300 -0.004 0.000 1.136 247 R CA 2.217 58.306 56.100 -0.018 0.000 0.959 247 R CB -0.266 30.083 30.300 0.082 0.000 0.856 247 R HN 0.512 nan 8.270 nan 0.000 0.437 248 E N -0.502 119.734 120.200 0.060 0.000 2.106 248 E HA -0.201 4.161 4.350 0.021 0.000 0.192 248 E C 1.688 178.293 176.600 0.009 0.000 0.984 248 E CA 1.214 57.630 56.400 0.027 0.000 0.806 248 E CB -0.239 29.494 29.700 0.054 0.000 0.750 248 E HN 0.327 nan 8.360 nan 0.000 0.458 249 F N 2.363 122.291 119.950 -0.037 0.000 2.069 249 F HA -0.232 4.307 4.527 0.020 0.000 0.298 249 F C 1.839 177.549 175.800 -0.150 0.000 1.113 249 F CA 1.672 59.662 58.000 -0.017 0.000 1.214 249 F CB -0.044 39.016 39.000 0.099 0.000 0.978 249 F HN -0.219 nan 8.300 nan 0.000 0.474 250 K N 0.100 120.199 120.400 -0.501 0.000 2.057 250 K HA -0.171 4.162 4.320 0.021 0.000 0.207 250 K C 1.998 178.217 176.600 -0.635 0.000 1.049 250 K CA 1.881 57.733 56.287 -0.724 0.000 0.931 250 K CB -0.344 32.044 32.500 -0.188 0.000 0.714 250 K HN 0.445 nan 8.250 nan 0.000 0.440 251 E N 0.085 120.060 120.200 -0.374 0.000 2.150 251 E HA -0.105 4.257 4.350 0.021 0.000 0.193 251 E C 1.883 178.289 176.600 -0.323 0.000 0.985 251 E CA 1.083 57.300 56.400 -0.303 0.000 0.814 251 E CB -0.000 29.607 29.700 -0.155 0.000 0.752 251 E HN 0.248 nan 8.360 nan 0.000 0.466 252 T N 0.285 114.597 114.554 -0.403 0.000 2.684 252 T HA -0.165 4.198 4.350 0.021 0.000 0.267 252 T C 1.224 175.578 174.700 -0.576 0.000 1.036 252 T CA 1.294 63.088 62.100 -0.511 0.000 1.148 252 T CB -0.232 68.236 68.868 -0.667 0.000 0.863 252 T HN 0.239 nan 8.240 nan 0.000 0.436 253 Y N 0.031 120.051 120.300 -0.467 0.000 2.500 253 Y HA 0.336 4.898 4.550 0.020 0.000 0.270 253 Y C 1.800 177.704 175.900 0.007 0.000 1.134 253 Y CA -0.681 57.234 58.100 -0.309 0.000 1.293 253 Y CB -0.357 37.623 38.460 -0.800 0.000 1.063 253 Y HN 0.049 nan 8.280 nan 0.000 0.534 254 L N 1.713 122.902 121.223 -0.057 0.000 2.021 254 L HA -0.176 4.176 4.340 0.021 0.000 0.215 254 L C -0.853 176.056 176.870 0.064 0.000 1.074 254 L CA 2.173 57.057 54.840 0.073 0.000 0.760 254 L CB -1.460 40.441 42.059 -0.263 0.000 0.889 254 L HN 0.023 nan 8.230 nan 0.000 0.433 255 P HA -0.159 nan 4.420 nan 0.000 0.222 255 P C 0.682 177.830 177.300 -0.254 0.000 1.147 255 P CA 1.494 64.466 63.100 -0.215 0.000 0.790 255 P CB -0.137 31.312 31.700 -0.418 0.000 0.780 256 Y N -1.498 118.876 120.300 0.123 0.000 2.482 256 Y HA 0.071 4.634 4.550 0.021 0.000 0.270 256 Y C 1.459 177.445 175.900 0.143 0.000 1.152 256 Y CA -0.428 57.758 58.100 0.144 0.000 1.292 256 Y CB -0.430 38.129 38.460 0.165 0.000 1.070 256 Y HN -0.179 nan 8.280 nan 0.000 0.528 257 V N -1.599 118.476 119.914 0.268 0.000 2.997 257 V HA 0.320 4.452 4.120 0.021 0.000 0.311 257 V C 0.372 176.559 176.094 0.155 0.000 1.066 257 V CA -1.843 60.584 62.300 0.212 0.000 1.039 257 V CB 1.040 32.976 31.823 0.187 0.000 1.081 257 V HN 0.063 nan 8.190 nan 0.000 0.467 258 L N 2.696 124.001 121.223 0.138 0.000 2.543 258 L HA 0.094 4.447 4.340 0.021 0.000 0.285 258 L C -1.149 175.673 176.870 -0.080 0.000 1.236 258 L CA -0.702 54.136 54.840 -0.004 0.000 0.871 258 L CB 0.076 42.004 42.059 -0.218 0.000 1.121 258 L HN 0.530 nan 8.230 nan 0.000 0.501 259 P HA -0.267 nan 4.420 nan 0.000 0.216 259 P C 1.270 178.504 177.300 -0.110 0.000 1.154 259 P CA 1.919 64.984 63.100 -0.058 0.000 0.865 259 P CB 0.162 31.831 31.700 -0.051 0.000 0.789 260 A N -1.814 120.861 122.820 -0.241 0.000 1.972 260 A HA -0.213 4.119 4.320 0.021 0.000 0.219 260 A C 1.814 179.314 177.584 -0.140 0.000 1.169 260 A CA 1.508 53.401 52.037 -0.241 0.000 0.635 260 A CB -1.704 17.085 19.000 -0.352 0.000 0.810 260 A HN 0.170 nan 8.150 nan 0.000 0.446 261 Y N -0.147 120.151 120.300 -0.003 0.000 2.420 261 Y HA 0.014 4.576 4.550 0.020 0.000 0.292 261 Y C 2.413 178.309 175.900 -0.007 0.000 1.119 261 Y CA 0.561 58.642 58.100 -0.032 0.000 1.229 261 Y CB -0.553 37.844 38.460 -0.105 0.000 1.026 261 Y HN 0.253 nan 8.280 nan 0.000 0.554 262 R N 0.215 120.779 120.500 0.107 0.000 2.105 262 R HA -0.123 4.229 4.340 0.021 0.000 0.239 262 R C 2.391 178.763 176.300 0.118 0.000 1.135 262 R CA 1.255 57.400 56.100 0.075 0.000 0.967 262 R CB -0.628 29.685 30.300 0.022 0.000 0.861 262 R HN 0.334 nan 8.270 nan 0.000 0.442 263 A N 0.880 123.751 122.820 0.086 0.000 1.897 263 A HA -0.048 4.285 4.320 0.021 0.000 0.215 263 A C 2.406 180.064 177.584 0.122 0.000 1.181 263 A CA 0.902 52.985 52.037 0.077 0.000 0.620 263 A CB -0.399 18.617 19.000 0.028 0.000 0.821 263 A HN 0.082 nan 8.150 nan 0.000 0.443 264 V N -1.185 118.833 119.914 0.172 0.000 2.287 264 V HA -0.326 3.806 4.120 0.021 0.000 0.248 264 V C 2.333 178.625 176.094 0.329 0.000 1.053 264 V CA 2.295 64.749 62.300 0.257 0.000 1.027 264 V CB -1.043 30.926 31.823 0.244 0.000 0.646 264 V HN 0.718 nan 8.190 nan 0.000 0.447 265 Y N 1.113 121.487 120.300 0.124 0.000 2.128 265 Y HA -0.292 4.271 4.550 0.021 0.000 0.284 265 Y C 2.396 178.381 175.900 0.141 0.000 1.154 265 Y CA 2.027 60.172 58.100 0.073 0.000 1.149 265 Y CB -0.462 37.930 38.460 -0.112 0.000 0.976 265 Y HN 0.169 nan 8.280 nan 0.000 0.505 266 A N 0.434 123.422 122.820 0.280 0.000 1.877 266 A HA -0.224 4.108 4.320 0.021 0.000 0.216 266 A C 2.297 179.904 177.584 0.038 0.000 1.186 266 A CA 1.783 53.919 52.037 0.164 0.000 0.620 266 A CB -0.897 18.178 19.000 0.124 0.000 0.822 266 A HN 0.567 nan 8.150 nan 0.000 0.443 267 R N -1.570 118.915 120.500 -0.025 0.000 2.117 267 R HA -0.176 4.176 4.340 0.021 0.000 0.243 267 R C 1.303 177.342 176.300 -0.436 0.000 1.143 267 R CA 2.191 58.131 56.100 -0.266 0.000 0.968 267 R CB -0.366 29.697 30.300 -0.394 0.000 0.863 267 R HN 0.499 nan 8.270 nan 0.000 0.444 268 F N -0.029 119.849 119.950 -0.120 0.000 2.746 268 F HA 0.257 4.796 4.527 0.021 0.000 0.297 268 F C 0.860 176.553 175.800 -0.179 0.000 1.113 268 F CA -0.186 57.690 58.000 -0.207 0.000 1.367 268 F CB 0.310 39.123 39.000 -0.312 0.000 1.111 268 F HN -0.183 nan 8.300 nan 0.000 0.590 269 S N 0.251 115.993 115.700 0.069 0.000 2.560 269 S HA 0.342 4.824 4.470 0.021 0.000 0.284 269 S C 1.245 175.857 174.600 0.020 0.000 1.327 269 S CA 0.711 58.946 58.200 0.058 0.000 1.055 269 S CB 0.424 63.672 63.200 0.080 0.000 0.868 269 S HN 0.687 nan 8.310 nan 0.000 0.506 270 G N 3.129 111.943 108.800 0.024 0.000 4.655 270 G HA2 -0.253 3.719 3.960 0.021 0.000 0.220 270 G HA3 -0.253 3.719 3.960 0.021 0.000 0.220 270 G C -0.077 174.845 174.900 0.037 0.000 1.403 270 G CA 0.074 45.196 45.100 0.036 0.000 0.931 270 G HN 0.650 nan 8.290 nan 0.000 0.654 271 E N 2.940 123.162 120.200 0.037 0.000 2.459 271 E HA 0.242 4.604 4.350 0.021 0.000 0.264 271 E C -2.057 174.617 176.600 0.123 0.000 1.055 271 E CA -0.861 55.586 56.400 0.077 0.000 0.957 271 E CB -0.192 29.551 29.700 0.072 0.000 0.952 271 E HN 0.282 nan 8.360 nan 0.000 0.448 272 P HA -0.050 nan 4.420 nan 0.000 0.264 272 P C -0.663 176.803 177.300 0.277 0.000 1.183 272 P CA 0.488 63.691 63.100 0.172 0.000 0.763 272 P CB 0.492 32.276 31.700 0.140 0.000 0.807 273 A N 3.325 126.274 122.820 0.214 0.000 2.296 273 A HA 0.159 4.492 4.320 0.021 0.000 0.264 273 A C 1.560 179.316 177.584 0.287 0.000 1.097 273 A CA -0.416 51.774 52.037 0.254 0.000 0.811 273 A CB -0.402 18.695 19.000 0.162 0.000 1.072 273 A HN 0.711 nan 8.150 nan 0.000 0.495 274 L N 0.756 122.175 121.223 0.327 0.000 1.978 274 L HA -0.243 4.109 4.340 0.021 0.000 0.218 274 L C 2.400 179.358 176.870 0.146 0.000 1.075 274 L CA 2.713 57.658 54.840 0.174 0.000 0.767 274 L CB -0.466 41.736 42.059 0.239 0.000 0.890 274 L HN 0.888 nan 8.230 nan 0.000 0.434 275 I N -3.071 117.645 120.570 0.244 0.000 2.454 275 I HA -0.224 3.958 4.170 0.021 0.000 0.254 275 I C 1.756 177.945 176.117 0.120 0.000 1.156 275 I CA 1.488 62.920 61.300 0.221 0.000 1.433 275 I CB -0.637 37.549 38.000 0.310 0.000 1.082 275 I HN 0.228 nan 8.210 nan 0.000 0.432 276 D N 1.417 121.889 120.400 0.121 0.000 2.097 276 D HA -0.175 4.478 4.640 0.021 0.000 0.195 276 D C 2.199 178.517 176.300 0.030 0.000 0.989 276 D CA 1.017 55.062 54.000 0.077 0.000 0.827 276 D CB -0.437 40.422 40.800 0.098 0.000 0.966 276 D HN 0.351 nan 8.370 nan 0.000 0.456 277 R N 1.157 121.660 120.500 0.005 0.000 2.066 277 R HA -0.034 4.319 4.340 0.021 0.000 0.232 277 R C 2.049 178.310 176.300 -0.065 0.000 1.131 277 R CA 1.352 57.419 56.100 -0.056 0.000 0.955 277 R CB -0.514 29.684 30.300 -0.170 0.000 0.851 277 R HN 0.107 nan 8.270 nan 0.000 0.432 278 A N 1.466 124.258 122.820 -0.046 0.000 1.883 278 A HA -0.141 4.192 4.320 0.021 0.000 0.217 278 A C 2.443 179.967 177.584 -0.100 0.000 1.186 278 A CA 1.466 53.443 52.037 -0.100 0.000 0.624 278 A CB -0.656 18.315 19.000 -0.048 0.000 0.822 278 A HN 0.346 nan 8.150 nan 0.000 0.444 279 L N -0.771 120.425 121.223 -0.045 0.000 2.141 279 L HA -0.156 4.196 4.340 0.021 0.000 0.209 279 L C 1.976 178.819 176.870 -0.044 0.000 1.094 279 L CA 1.258 56.071 54.840 -0.045 0.000 0.763 279 L CB -0.777 41.267 42.059 -0.025 0.000 0.908 279 L HN 0.276 nan 8.230 nan 0.000 0.437 280 D N 0.095 120.474 120.400 -0.035 0.000 2.117 280 D HA -0.199 4.454 4.640 0.021 0.000 0.198 280 D C 2.085 178.359 176.300 -0.043 0.000 0.982 280 D CA 1.050 55.032 54.000 -0.029 0.000 0.828 280 D CB 0.054 40.842 40.800 -0.020 0.000 0.967 280 D HN 0.325 nan 8.370 nan 0.000 0.464 281 E N 0.154 120.316 120.200 -0.063 0.000 2.072 281 E HA -0.141 4.222 4.350 0.021 0.000 0.191 281 E C 1.984 178.538 176.600 -0.075 0.000 0.985 281 E CA 0.896 57.252 56.400 -0.073 0.000 0.801 281 E CB 0.030 29.669 29.700 -0.101 0.000 0.750 281 E HN 0.172 nan 8.360 nan 0.000 0.452 282 A N 1.203 123.968 122.820 -0.091 0.000 1.902 282 A HA -0.186 4.147 4.320 0.021 0.000 0.217 282 A C 2.129 179.681 177.584 -0.053 0.000 1.181 282 A CA 1.383 53.372 52.037 -0.080 0.000 0.623 282 A CB -0.438 18.509 19.000 -0.089 0.000 0.818 282 A HN 0.151 nan 8.150 nan 0.000 0.443 283 R N -0.840 119.634 120.500 -0.044 0.000 2.115 283 R HA -0.043 4.309 4.340 0.021 0.000 0.230 283 R C 2.416 178.700 176.300 -0.027 0.000 1.111 283 R CA 1.072 57.153 56.100 -0.032 0.000 0.976 283 R CB -0.323 29.962 30.300 -0.026 0.000 0.870 283 R HN 0.539 nan 8.270 nan 0.000 0.445 284 A N 0.133 122.936 122.820 -0.028 0.000 1.898 284 A HA -0.051 4.281 4.320 0.021 0.000 0.214 284 A C 2.171 179.742 177.584 -0.022 0.000 1.183 284 A CA 1.009 53.032 52.037 -0.022 0.000 0.622 284 A CB -0.117 18.870 19.000 -0.021 0.000 0.824 284 A HN 0.109 nan 8.150 nan 0.000 0.444 285 V N -1.085 118.812 119.914 -0.028 0.000 2.725 285 V HA 0.365 4.498 4.120 0.021 0.000 0.247 285 V C 1.289 177.369 176.094 -0.024 0.000 1.058 285 V CA 1.010 63.296 62.300 -0.024 0.000 1.080 285 V CB -1.044 30.763 31.823 -0.027 0.000 0.713 285 V HN 1.226 nan 8.190 nan 0.000 0.465 286 G N 0.382 109.164 108.800 -0.030 0.000 2.712 286 G HA2 -0.154 3.818 3.960 0.021 0.000 0.686 286 G HA3 -0.154 3.818 3.960 0.021 0.000 0.686 286 G C 0.291 175.172 174.900 -0.033 0.000 1.181 286 G CA -0.068 45.015 45.100 -0.029 0.000 0.762 286 G HN 0.467 nan 8.290 nan 0.000 0.641 287 T N -0.737 113.798 114.554 -0.033 0.000 3.160 287 T HA 0.098 4.461 4.350 0.021 0.000 0.257 287 T C 1.995 176.675 174.700 -0.033 0.000 1.147 287 T CA 1.056 63.135 62.100 -0.034 0.000 1.064 287 T CB 0.045 68.894 68.868 -0.032 0.000 0.949 287 T HN 0.594 nan 8.240 nan 0.000 0.526 288 R N 1.620 122.101 120.500 -0.031 0.000 2.148 288 R HA 0.026 4.378 4.340 0.021 0.000 0.227 288 R C 0.798 177.072 176.300 -0.044 0.000 1.103 288 R CA 0.573 56.653 56.100 -0.033 0.000 0.983 288 R CB -0.538 29.745 30.300 -0.027 0.000 0.874 288 R HN 0.535 nan 8.270 nan 0.000 0.451 289 D N 1.516 121.891 120.400 -0.042 0.000 2.382 289 D HA -0.076 4.576 4.640 0.021 0.000 0.259 289 D C 1.004 177.254 176.300 -0.083 0.000 1.224 289 D CA 0.199 54.167 54.000 -0.052 0.000 0.894 289 D CB 1.225 42.013 40.800 -0.020 0.000 1.127 289 D HN -0.004 nan 8.370 nan 0.000 0.487 290 E N 3.695 123.798 120.200 -0.161 0.000 2.097 290 E HA -0.265 4.098 4.350 0.021 0.000 0.196 290 E C 1.287 177.783 176.600 -0.174 0.000 1.000 290 E CA 1.702 57.979 56.400 -0.206 0.000 0.804 290 E CB -0.044 29.472 29.700 -0.307 0.000 0.740 290 E HN 0.574 nan 8.360 nan 0.000 0.454 291 H N -0.708 118.362 119.070 -0.000 0.000 2.395 291 H HA 0.000 4.569 4.556 0.021 0.000 0.299 291 H C 2.263 177.578 175.328 -0.022 0.000 1.070 291 H CA 1.363 57.415 56.048 0.007 0.000 1.356 291 H CB -0.361 29.409 29.762 0.015 0.000 1.401 291 H HN 0.118 nan 8.280 nan 0.000 0.524 292 V N 1.361 121.302 119.914 0.045 0.000 2.295 292 V HA -0.236 3.897 4.120 0.021 0.000 0.246 292 V C 2.691 178.762 176.094 -0.038 0.000 1.049 292 V CA 1.565 63.840 62.300 -0.041 0.000 1.024 292 V CB -0.368 31.422 31.823 -0.055 0.000 0.648 292 V HN 0.311 nan 8.190 nan 0.000 0.447 293 R N -0.140 120.348 120.500 -0.021 0.000 2.080 293 R HA -0.194 4.159 4.340 0.021 0.000 0.236 293 R C 2.422 178.734 176.300 0.019 0.000 1.137 293 R CA 1.732 57.826 56.100 -0.010 0.000 0.943 293 R CB -0.670 29.620 30.300 -0.018 0.000 0.846 293 R HN 0.547 nan 8.270 nan 0.000 0.431 294 A N 0.402 123.247 122.820 0.042 0.000 1.902 294 A HA -0.074 4.259 4.320 0.021 0.000 0.217 294 A C 2.354 180.013 177.584 0.124 0.000 1.181 294 A CA 1.753 53.839 52.037 0.082 0.000 0.623 294 A CB -1.017 18.047 19.000 0.107 0.000 0.818 294 A HN 0.499 nan 8.150 nan 0.000 0.443 295 G N -0.032 108.844 108.800 0.127 0.000 2.459 295 G HA2 -0.195 3.778 3.960 0.021 0.000 0.217 295 G HA3 -0.195 3.778 3.960 0.021 0.000 0.217 295 G C 1.552 176.547 174.900 0.158 0.000 1.183 295 G CA 1.082 46.301 45.100 0.199 0.000 0.776 295 G HN 0.428 nan 8.290 nan 0.000 0.552 296 L N 0.422 121.663 121.223 0.029 0.000 2.083 296 L HA -0.083 4.270 4.340 0.021 0.000 0.209 296 L C 3.184 180.109 176.870 0.092 0.000 1.083 296 L CA 1.486 56.352 54.840 0.044 0.000 0.752 296 L CB -0.706 41.347 42.059 -0.011 0.000 0.899 296 L HN 0.196 nan 8.230 nan 0.000 0.433 297 T N -0.138 114.465 114.554 0.083 0.000 2.777 297 T HA -0.136 4.226 4.350 0.021 0.000 0.266 297 T C 2.019 176.785 174.700 0.111 0.000 1.040 297 T CA 1.293 63.441 62.100 0.081 0.000 1.141 297 T CB -0.189 68.716 68.868 0.061 0.000 0.868 297 T HN 0.440 nan 8.240 nan 0.000 0.444 298 A N 1.080 123.983 122.820 0.138 0.000 1.933 298 A HA 0.019 4.352 4.320 0.021 0.000 0.218 298 A C 2.219 179.904 177.584 0.168 0.000 1.175 298 A CA 1.104 53.227 52.037 0.143 0.000 0.628 298 A CB -0.731 18.363 19.000 0.157 0.000 0.814 298 A HN 0.392 nan 8.150 nan 0.000 0.444 299 L N 0.099 121.465 121.223 0.238 0.000 2.056 299 L HA -0.118 4.234 4.340 0.021 0.000 0.207 299 L C 2.294 179.361 176.870 0.328 0.000 1.078 299 L CA 2.492 57.510 54.840 0.296 0.000 0.749 299 L CB -0.548 41.741 42.059 0.383 0.000 0.901 299 L HN 0.614 nan 8.230 nan 0.000 0.433 300 E N -0.569 119.777 120.200 0.243 0.000 2.085 300 E HA -0.272 4.090 4.350 0.021 0.000 0.194 300 E C 2.269 178.992 176.600 0.205 0.000 0.994 300 E CA 1.200 57.731 56.400 0.219 0.000 0.801 300 E CB -0.051 29.716 29.700 0.112 0.000 0.743 300 E HN 0.485 nan 8.360 nan 0.000 0.453 301 R N -0.014 120.573 120.500 0.145 0.000 2.120 301 R HA -0.107 4.245 4.340 0.021 0.000 0.234 301 R C 2.454 178.805 176.300 0.085 0.000 1.123 301 R CA 1.167 57.329 56.100 0.103 0.000 0.975 301 R CB -0.197 30.149 30.300 0.077 0.000 0.866 301 R HN 0.135 nan 8.270 nan 0.000 0.446 302 V N 0.534 120.495 119.914 0.079 0.000 2.287 302 V HA -0.253 3.880 4.120 0.021 0.000 0.248 302 V C 1.909 177.945 176.094 -0.098 0.000 1.053 302 V CA 1.838 64.118 62.300 -0.033 0.000 1.027 302 V CB -0.494 31.273 31.823 -0.094 0.000 0.646 302 V HN 0.162 nan 8.190 nan 0.000 0.447 303 F N 0.339 120.311 119.950 0.037 0.000 2.186 303 F HA -0.123 4.417 4.527 0.021 0.000 0.299 303 F C 2.411 178.206 175.800 -0.008 0.000 1.090 303 F CA 1.952 59.952 58.000 0.001 0.000 1.307 303 F CB -0.417 38.560 39.000 -0.039 0.000 1.019 303 F HN 0.024 nan 8.300 nan 0.000 0.489 304 K N 0.282 120.782 120.400 0.166 0.000 2.032 304 K HA -0.202 4.131 4.320 0.021 0.000 0.209 304 K C 2.228 178.869 176.600 0.068 0.000 1.048 304 K CA 1.602 57.951 56.287 0.102 0.000 0.927 304 K CB -0.566 31.988 32.500 0.089 0.000 0.712 304 K HN 0.186 nan 8.250 nan 0.000 0.441 305 V N 1.205 121.150 119.914 0.051 0.000 2.427 305 V HA -0.168 3.964 4.120 0.021 0.000 0.248 305 V C 2.010 178.144 176.094 0.067 0.000 1.051 305 V CA 1.377 63.705 62.300 0.047 0.000 1.048 305 V CB -0.191 31.649 31.823 0.027 0.000 0.666 305 V HN 0.347 nan 8.190 nan 0.000 0.456 306 L N -0.612 120.634 121.223 0.039 0.000 2.079 306 L HA -0.202 4.150 4.340 0.021 0.000 0.210 306 L C 2.409 179.350 176.870 0.119 0.000 1.081 306 L CA 1.769 56.660 54.840 0.085 0.000 0.752 306 L CB -0.459 41.618 42.059 0.030 0.000 0.896 306 L HN 0.327 nan 8.230 nan 0.000 0.433 307 L N -1.034 120.210 121.223 0.035 0.000 2.156 307 L HA -0.111 4.242 4.340 0.021 0.000 0.208 307 L C 2.677 179.546 176.870 -0.002 0.000 1.095 307 L CA 0.812 55.620 54.840 -0.054 0.000 0.770 307 L CB -0.362 41.625 42.059 -0.121 0.000 0.914 307 L HN 0.166 nan 8.230 nan 0.000 0.439 308 R N -0.832 119.700 120.500 0.055 0.000 2.189 308 R HA -0.138 4.214 4.340 0.021 0.000 0.218 308 R C 2.135 178.499 176.300 0.108 0.000 1.074 308 R CA 1.178 57.316 56.100 0.064 0.000 0.991 308 R CB -0.206 30.133 30.300 0.064 0.000 0.883 308 R HN 0.284 nan 8.270 nan 0.000 0.457 309 F N 1.290 121.251 119.950 0.018 0.000 2.147 309 F HA -0.015 4.524 4.527 0.020 0.000 0.291 309 F C 2.454 178.293 175.800 0.065 0.000 1.093 309 F CA 1.089 59.112 58.000 0.040 0.000 1.263 309 F CB -0.196 38.811 39.000 0.011 0.000 1.036 309 F HN -0.292 nan 8.300 nan 0.000 0.481 310 R N 0.473 120.816 120.500 -0.263 0.000 2.066 310 R HA -0.047 4.306 4.340 0.021 0.000 0.232 310 R C 2.356 178.507 176.300 -0.249 0.000 1.131 310 R CA 1.422 57.281 56.100 -0.401 0.000 0.955 310 R CB -0.705 29.547 30.300 -0.080 0.000 0.851 310 R HN 0.400 nan 8.270 nan 0.000 0.432 311 A N 0.991 123.729 122.820 -0.138 0.000 1.898 311 A HA -0.006 4.327 4.320 0.021 0.000 0.216 311 A C -0.506 177.058 177.584 -0.033 0.000 1.181 311 A CA 0.884 52.887 52.037 -0.056 0.000 0.620 311 A CB -1.224 17.783 19.000 0.011 0.000 0.819 311 A HN 0.347 nan 8.150 nan 0.000 0.442 312 P HA -0.146 nan 4.420 nan 0.000 0.221 312 P C 1.453 178.804 177.300 0.085 0.000 1.150 312 P CA 1.234 64.384 63.100 0.084 0.000 0.800 312 P CB -0.235 31.512 31.700 0.079 0.000 0.787 313 H N 0.177 119.112 119.070 -0.226 0.000 2.357 313 H HA -0.095 4.473 4.556 0.021 0.000 0.301 313 H C 1.781 176.989 175.328 -0.200 0.000 1.082 313 H CA 1.145 57.009 56.048 -0.306 0.000 1.342 313 H CB -0.544 28.786 29.762 -0.720 0.000 1.389 313 H HN -0.036 nan 8.280 nan 0.000 0.511 314 L N 1.641 122.760 121.223 -0.172 0.000 2.079 314 L HA -0.140 4.213 4.340 0.021 0.000 0.210 314 L C 2.286 179.063 176.870 -0.155 0.000 1.081 314 L CA 1.656 56.403 54.840 -0.156 0.000 0.752 314 L CB -0.414 41.609 42.059 -0.060 0.000 0.896 314 L HN 0.091 nan 8.230 nan 0.000 0.433 315 K N -0.858 119.487 120.400 -0.091 0.000 2.062 315 K HA -0.126 4.207 4.320 0.021 0.000 0.205 315 K C 2.055 178.559 176.600 -0.159 0.000 1.051 315 K CA 1.359 57.616 56.287 -0.051 0.000 0.941 315 K CB -0.453 32.096 32.500 0.081 0.000 0.719 315 K HN 0.275 nan 8.250 nan 0.000 0.440 316 L N 1.571 122.610 121.223 -0.307 0.000 1.990 316 L HA -0.229 4.123 4.340 0.021 0.000 0.213 316 L C 2.312 178.963 176.870 -0.364 0.000 1.072 316 L CA 2.075 56.612 54.840 -0.506 0.000 0.755 316 L CB -0.651 41.050 42.059 -0.597 0.000 0.889 316 L HN 0.144 nan 8.230 nan 0.000 0.432 317 A N -1.019 121.573 122.820 -0.380 0.000 1.902 317 A HA -0.246 4.086 4.320 0.021 0.000 0.217 317 A C 2.181 179.764 177.584 -0.002 0.000 1.181 317 A CA 1.941 53.859 52.037 -0.198 0.000 0.623 317 A CB -0.704 18.135 19.000 -0.268 0.000 0.818 317 A HN 0.645 nan 8.150 nan 0.000 0.443 318 E N -0.986 119.169 120.200 -0.076 0.000 2.106 318 E HA -0.180 4.182 4.350 0.021 0.000 0.192 318 E C 2.301 178.902 176.600 0.000 0.000 0.984 318 E CA 0.982 57.369 56.400 -0.022 0.000 0.806 318 E CB -0.148 29.520 29.700 -0.053 0.000 0.750 318 E HN 0.577 nan 8.360 nan 0.000 0.458 319 R N 0.513 120.978 120.500 -0.057 0.000 2.096 319 R HA -0.143 4.210 4.340 0.021 0.000 0.235 319 R C 2.174 178.443 176.300 -0.051 0.000 1.127 319 R CA 1.198 57.259 56.100 -0.065 0.000 0.968 319 R CB -0.106 30.128 30.300 -0.111 0.000 0.861 319 R HN 0.129 nan 8.270 nan 0.000 0.440 320 A N -0.163 122.639 122.820 -0.030 0.000 1.855 320 A HA -0.163 4.169 4.320 0.021 0.000 0.215 320 A C 1.830 179.386 177.584 -0.048 0.000 1.191 320 A CA 1.116 53.164 52.037 0.019 0.000 0.613 320 A CB -0.851 18.179 19.000 0.049 0.000 0.829 320 A HN 0.469 nan 8.150 nan 0.000 0.442 321 Y N -0.265 120.007 120.300 -0.047 0.000 2.483 321 Y HA -0.128 4.436 4.550 0.024 0.000 0.291 321 Y C 2.398 178.171 175.900 -0.211 0.000 1.143 321 Y CA 1.295 59.334 58.100 -0.101 0.000 1.289 321 Y CB -0.081 38.380 38.460 0.002 0.000 0.983 321 Y HN 0.429 nan 8.280 nan 0.000 0.556 322 E N -0.008 120.166 120.200 -0.044 0.000 2.110 322 E HA -0.094 4.268 4.350 0.021 0.000 0.193 322 E C 0.571 177.068 176.600 -0.173 0.000 0.988 322 E CA 0.660 57.011 56.400 -0.081 0.000 0.804 322 E CB -0.027 29.640 29.700 -0.055 0.000 0.745 322 E HN 0.074 nan 8.360 nan 0.000 0.458 337 P HA 0.163 nan 4.420 nan 0.000 0.261 337 P C 1.102 178.334 177.300 -0.112 0.000 1.183 337 P CA 0.768 63.768 63.100 -0.166 0.000 0.761 337 P CB 1.028 32.687 31.700 -0.068 0.000 0.785 338 S N 3.795 119.456 115.700 -0.066 0.000 2.440 338 S HA -0.197 4.285 4.470 0.021 0.000 0.238 338 S C 1.669 176.251 174.600 -0.029 0.000 1.010 338 S CA 0.959 59.134 58.200 -0.042 0.000 0.972 338 S CB -0.611 62.579 63.200 -0.017 0.000 0.774 338 S HN 0.482 nan 8.310 nan 0.000 0.501 339 M N 0.891 120.477 119.600 -0.024 0.000 2.202 339 M HA -0.049 4.443 4.480 0.021 0.000 0.262 339 M C 1.728 177.973 176.300 -0.091 0.000 1.063 339 M CA 1.417 56.694 55.300 -0.039 0.000 1.097 339 M CB -0.965 31.618 32.600 -0.028 0.000 1.382 339 M HN 0.457 nan 8.290 nan 0.000 0.413 340 L N -0.503 120.673 121.223 -0.078 0.000 2.017 340 L HA -0.131 4.221 4.340 0.021 0.000 0.208 340 L C 2.641 179.484 176.870 -0.045 0.000 1.073 340 L CA 1.413 56.215 54.840 -0.064 0.000 0.745 340 L CB -1.532 40.509 42.059 -0.030 0.000 0.894 340 L HN 0.403 nan 8.230 nan 0.000 0.432 341 G N -0.502 108.277 108.800 -0.036 0.000 2.440 341 G HA2 -0.263 3.710 3.960 0.021 0.000 0.218 341 G HA3 -0.263 3.710 3.960 0.021 0.000 0.218 341 G C 1.449 176.347 174.900 -0.003 0.000 1.154 341 G CA 0.721 45.812 45.100 -0.014 0.000 0.767 341 G HN 0.393 nan 8.290 nan 0.000 0.552 342 E N -0.597 119.599 120.200 -0.007 0.000 2.106 342 E HA -0.045 4.317 4.350 0.021 0.000 0.192 342 E C 2.366 178.965 176.600 -0.002 0.000 0.984 342 E CA 0.434 56.838 56.400 0.008 0.000 0.806 342 E CB -0.138 29.578 29.700 0.026 0.000 0.750 342 E HN 0.305 nan 8.360 nan 0.000 0.458 343 L N 0.833 122.042 121.223 -0.023 0.000 2.046 343 L HA -0.141 4.212 4.340 0.021 0.000 0.208 343 L C 2.101 178.955 176.870 -0.027 0.000 1.077 343 L CA 1.258 56.091 54.840 -0.012 0.000 0.747 343 L CB -0.523 41.506 42.059 -0.051 0.000 0.896 343 L HN 0.163 nan 8.230 nan 0.000 0.432 344 L N -0.908 120.290 121.223 -0.041 0.000 2.012 344 L HA -0.220 4.132 4.340 0.021 0.000 0.210 344 L C 2.350 179.185 176.870 -0.057 0.000 1.073 344 L CA 2.482 57.269 54.840 -0.088 0.000 0.748 344 L CB -1.194 40.848 42.059 -0.030 0.000 0.891 344 L HN 0.336 nan 8.230 nan 0.000 0.431 345 T N -0.192 114.383 114.554 0.035 0.000 2.708 345 T HA -0.177 4.185 4.350 0.021 0.000 0.266 345 T C 1.989 176.675 174.700 -0.024 0.000 1.037 345 T CA 1.772 63.919 62.100 0.079 0.000 1.146 345 T CB -0.357 68.537 68.868 0.043 0.000 0.865 345 T HN 0.305 nan 8.240 nan 0.000 0.435 346 L N 0.816 121.977 121.223 -0.104 0.000 2.079 346 L HA -0.140 4.212 4.340 0.021 0.000 0.210 346 L C 2.874 179.426 176.870 -0.530 0.000 1.081 346 L CA 1.257 55.950 54.840 -0.245 0.000 0.752 346 L CB -1.090 40.853 42.059 -0.193 0.000 0.896 346 L HN 0.319 nan 8.230 nan 0.000 0.433 347 T N -1.631 112.638 114.554 -0.475 0.000 2.777 347 T HA -0.186 4.177 4.350 0.021 0.000 0.266 347 T C 1.732 176.200 174.700 -0.387 0.000 1.040 347 T CA 1.211 62.978 62.100 -0.556 0.000 1.141 347 T CB -0.394 68.294 68.868 -0.299 0.000 0.868 347 T HN 0.264 nan 8.240 nan 0.000 0.444 348 Y N 1.404 121.573 120.300 -0.218 0.000 2.165 348 Y HA -0.113 4.449 4.550 0.021 0.000 0.286 348 Y C 2.854 178.613 175.900 -0.235 0.000 1.155 348 Y CA 0.721 58.715 58.100 -0.176 0.000 1.164 348 Y CB -0.323 38.067 38.460 -0.118 0.000 0.978 348 Y HN 0.213 nan 8.280 nan 0.000 0.513 349 A N -0.008 122.750 122.820 -0.103 0.000 1.898 349 A HA -0.124 4.209 4.320 0.021 0.000 0.216 349 A C 2.376 179.793 177.584 -0.277 0.000 1.181 349 A CA 1.484 53.427 52.037 -0.157 0.000 0.620 349 A CB -1.169 17.753 19.000 -0.129 0.000 0.819 349 A HN 0.423 nan 8.150 nan 0.000 0.442 350 A N 0.010 122.555 122.820 -0.458 0.000 1.865 350 A HA -0.223 4.109 4.320 0.021 0.000 0.217 350 A C 2.269 179.318 177.584 -0.891 0.000 1.191 350 A CA 1.950 53.587 52.037 -0.667 0.000 0.623 350 A CB -0.621 17.814 19.000 -0.943 0.000 0.826 350 A HN 0.556 nan 8.150 nan 0.000 0.444 351 R N -0.409 119.587 120.500 -0.840 0.000 2.103 351 R HA -0.141 4.211 4.340 0.021 0.000 0.242 351 R C 2.341 178.442 176.300 -0.332 0.000 1.142 351 R CA 1.928 57.659 56.100 -0.614 0.000 0.960 351 R CB -0.405 29.792 30.300 -0.172 0.000 0.858 351 R HN 0.471 nan 8.270 nan 0.000 0.439 352 S N 0.115 115.681 115.700 -0.225 0.000 2.382 352 S HA -0.082 4.401 4.470 0.021 0.000 0.228 352 S C 1.785 176.293 174.600 -0.152 0.000 1.027 352 S CA 1.103 59.217 58.200 -0.143 0.000 0.991 352 S CB -0.145 62.993 63.200 -0.104 0.000 0.823 352 S HN 0.400 nan 8.310 nan 0.000 0.469 353 R N 0.323 120.704 120.500 -0.198 0.000 2.091 353 R HA -0.067 4.286 4.340 0.021 0.000 0.238 353 R C 2.167 178.377 176.300 -0.150 0.000 1.136 353 R CA 1.350 57.355 56.100 -0.158 0.000 0.959 353 R CB -0.569 29.633 30.300 -0.163 0.000 0.856 353 R HN 0.279 nan 8.270 nan 0.000 0.437 354 V N 0.783 120.567 119.914 -0.215 0.000 2.358 354 V HA -0.226 3.907 4.120 0.021 0.000 0.246 354 V C 2.264 178.309 176.094 -0.082 0.000 1.047 354 V CA 1.676 63.890 62.300 -0.144 0.000 1.035 354 V CB -0.446 31.273 31.823 -0.173 0.000 0.658 354 V HN 0.295 nan 8.190 nan 0.000 0.452 355 R N 0.278 120.726 120.500 -0.087 0.000 2.081 355 R HA -0.112 4.240 4.340 0.021 0.000 0.235 355 R C 2.401 178.672 176.300 -0.047 0.000 1.131 355 R CA 1.476 57.545 56.100 -0.051 0.000 0.960 355 R CB -0.600 29.671 30.300 -0.048 0.000 0.856 355 R HN 0.529 nan 8.270 nan 0.000 0.436 356 A N 1.110 123.895 122.820 -0.059 0.000 1.969 356 A HA -0.058 4.274 4.320 0.021 0.000 0.218 356 A C 2.284 179.843 177.584 -0.042 0.000 1.169 356 A CA 1.482 53.490 52.037 -0.049 0.000 0.635 356 A CB -0.490 18.478 19.000 -0.053 0.000 0.810 356 A HN 0.389 nan 8.150 nan 0.000 0.445 357 A N -0.992 121.800 122.820 -0.046 0.000 2.121 357 A HA 0.288 4.620 4.320 0.021 0.000 0.218 357 A C 1.124 178.688 177.584 -0.034 0.000 1.154 357 A CA 0.597 52.610 52.037 -0.041 0.000 0.679 357 A CB -0.354 18.618 19.000 -0.046 0.000 0.795 357 A HN 0.453 nan 8.150 nan 0.000 0.458 358 L N 0.000 121.205 121.223 -0.029 0.000 2.949 358 L HA 0.000 4.352 4.340 0.021 0.000 0.249 358 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 358 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502