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 3idd_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSIILIVLDG LGDRPGSDLQ NRTPLQAAFR PNLNWLASHG INGIXHPISP DATA SEQUENCE XXXXXSDTSH XSLLGYDPKV YYPGRGPFEA LGLGXDIRPG DLAFRANFAT DATA SEQUENCE NRDGVIVDRR AGRENKGNEE LADAISLDXG EYSFRVKSGV EHRAALVVSG DATA SEQUENCE PDLSDXIGDS DPHREGLPPE KIRPTDPSGD RTAEVXNAYL EEARRILSDH DATA SEQUENCE RVNKERVKNG RLPGNELLVR SAGKVPAIPS FTEKNRXKGA cVVGSPWLKG DATA SEQUENCE LcRLLRXDVF DVPXXXXXXX SNYRGKIEKA VDLTSSHDFV LVNIKXXXXX DATA SEQUENCE XXXXNYPLKR DVIEDIDRAX EPLKSIGDHA VICVTGDHSX XXXXXXXXXD DATA SEQUENCE PVPIVFYTDG VXNDGVHLFD ELSSASGSLR ITSYNVXDIL XQLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.646 176.600 0.077 0.000 0.988 3 K CA 0.000 56.326 56.287 0.064 0.000 0.838 3 K CB 0.000 32.520 32.500 0.034 0.000 1.064 4 S N 1.796 117.555 115.700 0.098 0.000 2.634 4 S HA 0.502 4.972 4.470 -0.000 0.000 0.261 4 S C 0.078 174.721 174.600 0.072 0.000 1.271 4 S CA -0.304 57.955 58.200 0.098 0.000 0.985 4 S CB 0.416 63.677 63.200 0.102 0.000 0.968 4 S HN 0.362 nan 8.310 nan 0.000 0.568 5 I N 1.073 121.677 120.570 0.057 0.000 2.499 5 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 5 I C -1.024 174.991 176.117 -0.170 0.000 1.048 5 I CA -0.165 61.139 61.300 0.006 0.000 1.062 5 I CB 1.515 39.601 38.000 0.142 0.000 1.238 5 I HN 0.394 nan 8.210 nan 0.000 0.426 6 I N 6.794 127.265 120.570 -0.164 0.000 2.382 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 6 I C -0.970 175.005 176.117 -0.236 0.000 1.002 6 I CA -0.752 60.398 61.300 -0.250 0.000 1.135 6 I CB 1.849 39.753 38.000 -0.159 0.000 1.288 6 I HN 0.308 nan 8.210 nan 0.000 0.448 7 L N 8.772 129.786 121.223 -0.350 0.000 2.280 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 7 L C -0.633 176.145 176.870 -0.153 0.000 1.023 7 L CA -0.075 54.647 54.840 -0.197 0.000 0.819 7 L CB 0.774 42.764 42.059 -0.114 0.000 1.212 7 L HN 0.363 nan 8.230 nan 0.000 0.420 8 I N 6.386 126.879 120.570 -0.128 0.000 2.330 8 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 8 I C -0.622 175.442 176.117 -0.089 0.000 1.001 8 I CA -0.822 60.411 61.300 -0.112 0.000 1.193 8 I CB 1.538 39.456 38.000 -0.135 0.000 1.345 8 I HN 0.249 nan 8.210 nan 0.000 0.461 9 V N 7.124 127.006 119.914 -0.052 0.000 2.328 9 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 9 V C 0.126 176.206 176.094 -0.023 0.000 1.021 9 V CA -0.645 61.628 62.300 -0.045 0.000 0.838 9 V CB 1.542 33.331 31.823 -0.056 0.000 0.999 9 V HN 0.398 nan 8.190 nan 0.000 0.447 10 L N 4.694 125.894 121.223 -0.038 0.000 2.363 10 L HA 0.338 4.678 4.340 -0.000 0.000 0.286 10 L C 0.332 177.187 176.870 -0.026 0.000 1.106 10 L CA 0.317 55.135 54.840 -0.037 0.000 0.859 10 L CB -0.010 42.033 42.059 -0.027 0.000 1.223 10 L HN 0.579 nan 8.230 nan 0.000 0.446 11 D N 3.043 123.457 120.400 0.023 0.000 2.277 11 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 11 D C 0.738 177.066 176.300 0.046 0.000 1.134 11 D CA 0.370 54.413 54.000 0.071 0.000 0.863 11 D CB 1.120 42.026 40.800 0.177 0.000 1.143 11 D HN 0.714 nan 8.370 nan 0.000 0.458 12 G N 3.508 112.317 108.800 0.015 0.000 2.473 12 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.289 12 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.289 12 G C -0.293 174.604 174.900 -0.005 0.000 1.084 12 G CA -0.386 44.741 45.100 0.044 0.000 1.215 12 G HN 0.452 nan 8.290 nan 0.000 0.527 13 L N 2.323 123.474 121.223 -0.119 0.000 2.328 13 L HA 0.614 4.954 4.340 -0.000 0.000 0.280 13 L C 1.346 178.252 176.870 0.060 0.000 1.111 13 L CA -0.174 54.624 54.840 -0.070 0.000 0.909 13 L CB 0.359 42.332 42.059 -0.142 0.000 1.277 13 L HN 0.753 nan 8.230 nan 0.000 0.433 14 G N 3.949 112.772 108.800 0.038 0.000 2.193 14 G HA2 0.066 4.026 3.960 -0.000 0.000 0.275 14 G HA3 0.066 4.026 3.960 -0.000 0.000 0.275 14 G C 0.117 175.046 174.900 0.047 0.000 0.882 14 G CA 0.210 45.318 45.100 0.014 0.000 1.135 14 G HN 0.774 nan 8.290 nan 0.000 0.349 15 D N 1.247 121.710 120.400 0.104 0.000 2.570 15 D HA 0.606 5.246 4.640 -0.000 0.000 0.266 15 D C 0.460 176.825 176.300 0.109 0.000 1.182 15 D CA -1.363 52.692 54.000 0.092 0.000 1.088 15 D CB 0.152 41.008 40.800 0.094 0.000 1.186 15 D HN 0.310 nan 8.370 nan 0.000 0.618 16 R N -0.911 119.642 120.500 0.089 0.000 1.756 16 R HA -0.074 4.266 4.340 -0.000 0.000 0.379 16 R C -2.583 173.813 176.300 0.160 0.000 1.251 16 R CA 0.092 56.253 56.100 0.102 0.000 1.119 16 R CB -1.993 28.364 30.300 0.095 0.000 3.262 16 R HN 0.427 nan 8.270 nan 0.000 0.487 17 P HA 0.265 nan 4.420 nan 0.000 0.269 17 P C -0.191 177.077 177.300 -0.054 0.000 1.217 17 P CA 0.187 63.318 63.100 0.051 0.000 0.783 17 P CB 0.807 32.512 31.700 0.009 0.000 0.898 18 G N -0.728 107.954 108.800 -0.198 0.000 2.701 18 G HA2 0.381 4.341 3.960 -0.000 0.000 0.300 18 G HA3 0.381 4.341 3.960 -0.000 0.000 0.300 18 G C 0.755 175.476 174.900 -0.297 0.000 1.410 18 G CA -0.306 44.488 45.100 -0.510 0.000 1.014 18 G HN 0.403 nan 8.290 nan 0.000 0.509 19 S N 1.393 116.955 115.700 -0.231 0.000 2.400 19 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 19 S C 1.459 175.989 174.600 -0.117 0.000 1.025 19 S CA 1.769 59.890 58.200 -0.132 0.000 0.993 19 S CB -0.131 63.009 63.200 -0.099 0.000 0.808 19 S HN 0.465 nan 8.310 nan 0.000 0.478 20 D N 2.029 122.331 120.400 -0.164 0.000 2.158 20 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 20 D C 1.281 177.559 176.300 -0.038 0.000 0.995 20 D CA 0.976 54.921 54.000 -0.092 0.000 0.846 20 D CB -0.320 40.426 40.800 -0.091 0.000 0.941 20 D HN 0.455 nan 8.370 nan 0.000 0.456 21 L N -0.007 121.187 121.223 -0.047 0.000 2.728 21 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 21 L C -0.194 176.678 176.870 0.003 0.000 1.197 21 L CA -0.097 54.754 54.840 0.018 0.000 0.992 21 L CB -0.346 41.764 42.059 0.085 0.000 1.263 21 L HN -0.079 nan 8.230 nan 0.000 0.484 22 Q N 0.941 120.730 119.800 -0.019 0.000 2.460 22 Q HA -0.259 4.081 4.340 -0.000 0.000 0.311 22 Q C -0.122 175.869 176.000 -0.016 0.000 1.396 22 Q CA 0.420 56.213 55.803 -0.016 0.000 0.838 22 Q CB -1.658 27.079 28.738 -0.001 0.000 1.140 22 Q HN 0.606 nan 8.270 nan 0.000 0.415 23 N N -0.180 118.499 118.700 -0.036 0.000 2.714 23 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 23 N C -0.735 174.771 175.510 -0.007 0.000 1.024 23 N CA 1.226 54.257 53.050 -0.031 0.000 0.726 23 N CB -0.129 38.343 38.487 -0.024 0.000 0.908 23 N HN 0.405 nan 8.380 nan 0.000 0.542 24 R N -0.808 119.696 120.500 0.007 0.000 2.836 24 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 24 R C -0.466 175.881 176.300 0.079 0.000 1.010 24 R CA -0.648 55.474 56.100 0.037 0.000 0.930 24 R CB 1.262 31.587 30.300 0.041 0.000 1.218 24 R HN -0.091 nan 8.270 nan 0.000 0.473 25 T N 2.071 116.678 114.554 0.090 0.000 2.899 25 T HA 0.123 4.473 4.350 -0.000 0.000 0.284 25 T C -1.815 172.968 174.700 0.138 0.000 1.004 25 T CA -1.445 60.737 62.100 0.136 0.000 1.043 25 T CB 1.130 70.042 68.868 0.074 0.000 1.013 25 T HN 0.270 nan 8.240 nan 0.000 0.518 26 P HA -0.145 nan 4.420 nan 0.000 0.217 26 P C 1.629 178.966 177.300 0.062 0.000 1.162 26 P CA 0.683 63.833 63.100 0.083 0.000 0.901 26 P CB 0.038 31.737 31.700 -0.002 0.000 0.793 27 L N -0.342 120.904 121.223 0.040 0.000 2.017 27 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 27 L C 2.321 179.214 176.870 0.038 0.000 1.073 27 L CA 1.902 56.760 54.840 0.030 0.000 0.745 27 L CB -1.623 40.425 42.059 -0.017 0.000 0.894 27 L HN 0.015 nan 8.230 nan 0.000 0.432 28 Q N -1.288 118.531 119.800 0.032 0.000 2.170 28 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 28 Q C 2.040 178.077 176.000 0.061 0.000 0.976 28 Q CA 1.455 57.280 55.803 0.037 0.000 0.858 28 Q CB -0.243 28.513 28.738 0.030 0.000 0.907 28 Q HN 0.645 nan 8.270 nan 0.000 0.433 29 A N 0.839 123.704 122.820 0.076 0.000 2.081 29 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 29 A C 1.120 178.768 177.584 0.107 0.000 1.158 29 A CA 0.359 52.448 52.037 0.087 0.000 0.724 29 A CB -0.030 19.025 19.000 0.090 0.000 0.826 29 A HN 0.281 nan 8.150 nan 0.000 0.463 30 A N -0.172 122.709 122.820 0.103 0.000 2.520 30 A HA 0.407 4.727 4.320 -0.000 0.000 0.245 30 A C -0.099 177.581 177.584 0.160 0.000 1.072 30 A CA -0.363 51.747 52.037 0.123 0.000 0.761 30 A CB -0.544 18.508 19.000 0.086 0.000 1.004 30 A HN 0.600 nan 8.150 nan 0.000 0.499 31 F N 2.823 122.793 119.950 0.035 0.000 2.506 31 F HA 0.291 4.818 4.527 -0.000 0.000 0.369 31 F C 1.030 176.849 175.800 0.033 0.000 1.114 31 F CA 0.296 58.316 58.000 0.032 0.000 1.121 31 F CB 0.238 39.253 39.000 0.026 0.000 1.104 31 F HN 0.618 nan 8.300 nan 0.000 0.564 32 R N 6.884 127.178 120.500 -0.343 0.000 2.727 32 R HA 0.186 4.526 4.340 -0.000 0.000 0.410 32 R C -1.703 174.426 176.300 -0.286 0.000 1.101 32 R CA -0.978 54.983 56.100 -0.232 0.000 1.045 32 R CB 0.133 30.405 30.300 -0.047 0.000 1.380 32 R HN 0.406 nan 8.270 nan 0.000 0.587 33 P HA -0.175 nan 4.420 nan 0.000 0.218 33 P C 0.257 177.491 177.300 -0.109 0.000 1.148 33 P CA 1.338 64.260 63.100 -0.297 0.000 0.822 33 P CB 0.310 31.778 31.700 -0.387 0.000 0.784 34 N N -0.413 118.197 118.700 -0.151 0.000 2.135 34 N HA -0.067 4.672 4.740 -0.000 0.000 0.186 34 N C 1.796 177.276 175.510 -0.049 0.000 1.027 34 N CA 0.717 53.703 53.050 -0.106 0.000 0.849 34 N CB -1.129 37.256 38.487 -0.170 0.000 1.002 34 N HN 0.034 nan 8.380 nan 0.000 0.425 35 L N 2.122 123.281 121.223 -0.106 0.000 2.042 35 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 35 L C 1.764 178.610 176.870 -0.039 0.000 1.076 35 L CA 1.495 56.245 54.840 -0.150 0.000 0.749 35 L CB -1.325 40.650 42.059 -0.139 0.000 0.893 35 L HN 0.191 nan 8.230 nan 0.000 0.432 36 N N -1.790 116.921 118.700 0.019 0.000 2.188 36 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 36 N C 1.708 177.249 175.510 0.052 0.000 1.018 36 N CA 1.119 54.200 53.050 0.052 0.000 0.858 36 N CB -0.461 38.045 38.487 0.031 0.000 0.989 36 N HN 0.473 nan 8.380 nan 0.000 0.426 37 W N 1.920 123.154 121.300 -0.109 0.000 2.335 37 W HA -0.091 4.569 4.660 -0.000 0.000 0.311 37 W C 1.946 178.397 176.519 -0.114 0.000 1.213 37 W CA 1.125 58.414 57.345 -0.093 0.000 1.274 37 W CB -0.358 29.052 29.460 -0.083 0.000 1.148 37 W HN -0.014 nan 8.180 nan 0.000 0.498 38 L N 0.239 121.575 121.223 0.189 0.000 2.046 38 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 38 L C 2.739 179.572 176.870 -0.061 0.000 1.077 38 L CA 1.467 56.314 54.840 0.012 0.000 0.747 38 L CB -1.413 40.639 42.059 -0.012 0.000 0.896 38 L HN 0.091 nan 8.230 nan 0.000 0.432 39 A N -0.620 122.178 122.820 -0.036 0.000 1.902 39 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 39 A C 2.512 180.039 177.584 -0.094 0.000 1.181 39 A CA 2.116 54.151 52.037 -0.002 0.000 0.623 39 A CB -0.634 18.416 19.000 0.083 0.000 0.818 39 A HN 0.387 nan 8.150 nan 0.000 0.443 40 S N -0.454 115.125 115.700 -0.201 0.000 2.348 40 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 40 S C 1.435 175.762 174.600 -0.456 0.000 1.033 40 S CA 1.172 59.170 58.200 -0.338 0.000 1.010 40 S CB -0.518 62.350 63.200 -0.553 0.000 0.891 40 S HN 0.728 nan 8.310 nan 0.000 0.442 41 H N 0.968 119.790 119.070 -0.413 0.000 2.645 41 H HA 0.440 4.996 4.556 -0.000 0.000 0.300 41 H C 0.858 176.192 175.328 0.011 0.000 1.065 41 H CA 0.388 56.226 56.048 -0.351 0.000 1.173 41 H CB -0.495 28.758 29.762 -0.847 0.000 1.383 41 H HN 0.406 nan 8.280 nan 0.000 0.566 42 G N -0.012 108.844 108.800 0.094 0.000 2.682 42 G HA2 0.452 4.412 3.960 -0.000 0.000 0.303 42 G HA3 0.452 4.412 3.960 -0.000 0.000 0.303 42 G C -1.230 173.744 174.900 0.122 0.000 1.341 42 G CA -0.811 44.402 45.100 0.187 0.000 0.784 42 G HN 0.057 nan 8.290 nan 0.000 0.497 43 I N 1.291 121.968 120.570 0.178 0.000 2.428 43 I HA 0.403 4.572 4.170 -0.000 0.000 0.296 43 I C -0.158 176.085 176.117 0.210 0.000 0.985 43 I CA -0.648 60.752 61.300 0.166 0.000 1.260 43 I CB 1.720 39.821 38.000 0.169 0.000 1.389 43 I HN 0.280 nan 8.210 nan 0.000 0.484 44 N N 3.132 121.923 118.700 0.151 0.000 2.357 44 N HA 0.819 5.559 4.740 -0.000 0.000 0.284 44 N C -0.347 175.234 175.510 0.119 0.000 1.236 44 N CA -0.570 52.563 53.050 0.138 0.000 0.774 44 N CB 2.624 41.162 38.487 0.085 0.000 1.534 44 N HN 0.839 nan 8.380 nan 0.000 0.478 45 G N -0.029 108.833 108.800 0.103 0.000 2.435 45 G HA2 0.380 4.340 3.960 -0.000 0.000 0.228 45 G HA3 0.380 4.340 3.960 -0.000 0.000 0.228 45 G C -1.742 173.174 174.900 0.028 0.000 1.198 45 G CA -0.292 44.850 45.100 0.072 0.000 0.948 45 G HN 0.347 nan 8.290 nan 0.000 0.487 49 P HA 0.037 nan 4.420 nan 0.000 0.269 49 P C 0.146 177.527 177.300 0.136 0.000 1.215 49 P CA -0.504 62.675 63.100 0.131 0.000 0.780 49 P CB 0.734 32.500 31.700 0.110 0.000 0.898 50 I N 1.213 121.860 120.570 0.127 0.000 2.752 50 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 50 I C 0.929 177.093 176.117 0.078 0.000 1.188 50 I CA 0.403 61.771 61.300 0.113 0.000 1.427 50 I CB -0.414 37.664 38.000 0.129 0.000 1.365 50 I HN 0.388 nan 8.210 nan 0.000 0.585 51 S N 7.335 123.071 115.700 0.059 0.000 2.572 51 S HA 0.163 4.633 4.470 -0.000 0.000 0.262 51 S C -1.781 172.828 174.600 0.015 0.000 1.375 51 S CA -0.642 57.577 58.200 0.032 0.000 0.996 51 S CB -0.461 62.748 63.200 0.016 0.000 0.892 51 S HN 0.513 nan 8.310 nan 0.000 0.562 59 D N 0.867 121.089 120.400 -0.297 0.000 2.393 59 D HA 0.030 4.669 4.640 -0.000 0.000 0.220 59 D C 0.743 176.961 176.300 -0.136 0.000 0.974 59 D CA 1.046 54.880 54.000 -0.276 0.000 0.931 59 D CB 0.028 40.532 40.800 -0.494 0.000 0.889 59 D HN 0.248 nan 8.370 nan 0.000 0.512 60 T N -1.754 112.802 114.554 0.003 0.000 2.982 60 T HA 0.365 4.715 4.350 -0.000 0.000 0.321 60 T C -0.214 174.644 174.700 0.264 0.000 1.229 60 T CA -0.676 61.594 62.100 0.283 0.000 1.044 60 T CB 1.818 71.049 68.868 0.605 0.000 1.184 60 T HN -0.150 nan 8.240 nan 0.000 0.477 61 S N 1.853 117.746 115.700 0.321 0.000 2.559 61 S HA 0.232 4.702 4.470 -0.000 0.000 0.226 61 S C 0.426 175.157 174.600 0.218 0.000 1.000 61 S CA 0.074 58.404 58.200 0.217 0.000 0.948 61 S CB -0.193 63.085 63.200 0.131 0.000 0.870 61 S HN 0.747 nan 8.310 nan 0.000 0.497 65 L N 1.486 122.826 121.223 0.196 0.000 2.072 65 L HA 0.222 4.562 4.340 -0.000 0.000 0.205 65 L C 1.743 178.727 176.870 0.189 0.000 1.079 65 L CA 1.325 56.270 54.840 0.176 0.000 0.752 65 L CB -0.459 41.700 42.059 0.165 0.000 0.906 65 L HN 0.277 nan 8.230 nan 0.000 0.436 66 L N 0.080 121.459 121.223 0.261 0.000 2.700 66 L HA 0.044 4.383 4.340 -0.000 0.000 0.240 66 L C 1.320 178.260 176.870 0.117 0.000 1.162 66 L CA 0.668 55.679 54.840 0.285 0.000 0.874 66 L CB -0.849 41.489 42.059 0.465 0.000 1.001 66 L HN 0.464 nan 8.230 nan 0.000 0.447 67 G N -1.587 107.230 108.800 0.028 0.000 2.132 67 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.228 67 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.228 67 G C -0.203 174.545 174.900 -0.252 0.000 1.000 67 G CA -0.516 44.465 45.100 -0.199 0.000 0.693 67 G HN 0.295 nan 8.290 nan 0.000 0.515 68 Y N 0.604 120.939 120.300 0.058 0.000 2.331 68 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 68 Y C 0.415 176.509 175.900 0.323 0.000 0.976 68 Y CA -1.253 56.950 58.100 0.172 0.000 1.137 68 Y CB 1.426 39.931 38.460 0.075 0.000 1.172 68 Y HN 0.138 nan 8.280 nan 0.000 0.478 69 D N 5.818 126.541 120.400 0.539 0.000 2.389 69 D HA 0.046 4.686 4.640 -0.000 0.000 0.263 69 D C -1.896 174.608 176.300 0.340 0.000 1.255 69 D CA -1.877 52.338 54.000 0.358 0.000 0.914 69 D CB 1.262 42.196 40.800 0.223 0.000 1.116 69 D HN 0.249 nan 8.370 nan 0.000 0.502 70 P HA -0.053 nan 4.420 nan 0.000 0.230 70 P C 1.020 178.414 177.300 0.157 0.000 1.158 70 P CA 0.714 63.968 63.100 0.257 0.000 0.769 70 P CB 0.334 32.147 31.700 0.188 0.000 0.807 71 K N -0.244 120.205 120.400 0.082 0.000 1.978 71 K HA -0.083 4.237 4.320 -0.000 0.000 0.214 71 K C 1.077 177.673 176.600 -0.007 0.000 1.049 71 K CA 1.088 57.387 56.287 0.020 0.000 0.939 71 K CB -0.889 31.608 32.500 -0.005 0.000 0.721 71 K HN 0.034 nan 8.250 nan 0.000 0.441 72 V N 0.613 120.448 119.914 -0.132 0.000 3.036 72 V HA 0.011 4.131 4.120 -0.000 0.000 0.308 72 V C -0.431 175.453 176.094 -0.349 0.000 1.070 72 V CA -0.457 61.646 62.300 -0.329 0.000 1.056 72 V CB 0.273 31.762 31.823 -0.557 0.000 1.084 72 V HN 0.716 nan 8.190 nan 0.000 0.471 73 Y N 1.696 122.071 120.300 0.126 0.000 3.414 73 Y HA -0.290 4.259 4.550 -0.001 0.000 0.214 73 Y C -0.205 175.776 175.900 0.135 0.000 1.153 73 Y CA 0.812 58.980 58.100 0.112 0.000 1.363 73 Y CB -3.476 35.056 38.460 0.120 0.000 1.370 73 Y HN 0.671 nan 8.280 nan 0.000 0.605 74 Y N 4.734 125.140 120.300 0.177 0.000 2.544 74 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 74 Y C -0.586 175.375 175.900 0.102 0.000 1.136 74 Y CA -1.517 56.654 58.100 0.118 0.000 1.417 74 Y CB 1.025 39.510 38.460 0.042 0.000 1.229 74 Y HN -0.011 nan 8.280 nan 0.000 0.532 75 P HA 0.063 nan 4.420 nan 0.000 0.217 75 P C 0.018 177.028 177.300 -0.484 0.000 1.150 75 P CA 1.605 64.470 63.100 -0.392 0.000 0.832 75 P CB 0.172 31.732 31.700 -0.234 0.000 0.787 76 G N 0.327 108.533 108.800 -0.989 0.000 2.640 76 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 76 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 76 G C 0.612 175.427 174.900 -0.141 0.000 1.229 76 G CA -0.240 44.634 45.100 -0.377 0.000 0.796 76 G HN 0.276 nan 8.290 nan 0.000 0.654 77 R N 0.644 121.200 120.500 0.094 0.000 2.117 77 R HA -0.064 4.276 4.340 -0.000 0.000 0.243 77 R C 2.529 178.906 176.300 0.128 0.000 1.143 77 R CA 2.226 58.420 56.100 0.157 0.000 0.968 77 R CB -0.505 29.878 30.300 0.138 0.000 0.863 77 R HN 1.051 nan 8.270 nan 0.000 0.444 78 G N 2.186 111.013 108.800 0.044 0.000 2.524 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 78 G C -0.747 174.172 174.900 0.031 0.000 1.239 78 G CA 0.650 45.760 45.100 0.017 0.000 0.798 78 G HN 0.286 nan 8.290 nan 0.000 0.557 79 P HA -0.140 nan 4.420 nan 0.000 0.216 79 P C 1.562 178.896 177.300 0.057 0.000 1.150 79 P CA 0.806 63.906 63.100 0.001 0.000 0.843 79 P CB -0.137 31.535 31.700 -0.046 0.000 0.787 80 F N 0.617 120.528 119.950 -0.065 0.000 2.146 80 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 80 F C 2.367 178.177 175.800 0.016 0.000 1.096 80 F CA 1.447 59.438 58.000 -0.016 0.000 1.275 80 F CB -0.278 38.709 39.000 -0.020 0.000 1.008 80 F HN -0.153 nan 8.300 nan 0.000 0.480 81 E N 0.577 120.827 120.200 0.082 0.000 2.058 81 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 81 E C 2.171 178.735 176.600 -0.061 0.000 0.997 81 E CA 1.692 58.092 56.400 -0.001 0.000 0.801 81 E CB -0.494 29.246 29.700 0.066 0.000 0.746 81 E HN 0.401 nan 8.360 nan 0.000 0.450 82 A N 0.236 123.043 122.820 -0.021 0.000 1.902 82 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 82 A C 2.135 179.689 177.584 -0.050 0.000 1.181 82 A CA 1.388 53.415 52.037 -0.017 0.000 0.623 82 A CB -0.742 18.262 19.000 0.007 0.000 0.818 82 A HN 0.365 nan 8.150 nan 0.000 0.443 83 L N -0.014 121.159 121.223 -0.082 0.000 2.079 83 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 83 L C 2.506 179.306 176.870 -0.116 0.000 1.081 83 L CA 1.984 56.771 54.840 -0.089 0.000 0.752 83 L CB -1.280 40.734 42.059 -0.075 0.000 0.896 83 L HN 0.392 nan 8.230 nan 0.000 0.433 84 G N -2.002 106.663 108.800 -0.225 0.000 2.572 84 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 84 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 84 G C 1.211 176.069 174.900 -0.070 0.000 1.133 84 G CA 0.010 45.013 45.100 -0.162 0.000 0.791 84 G HN 0.273 nan 8.290 nan 0.000 0.538 85 L N 0.721 121.910 121.223 -0.057 0.000 2.611 85 L HA 0.373 4.713 4.340 -0.000 0.000 0.229 85 L C 1.531 178.389 176.870 -0.019 0.000 1.137 85 L CA 0.425 55.250 54.840 -0.026 0.000 0.901 85 L CB -0.767 41.285 42.059 -0.012 0.000 1.098 85 L HN 0.371 nan 8.230 nan 0.000 0.456 89 I N -2.160 118.397 120.570 -0.022 0.000 2.846 89 I HA 0.807 4.977 4.170 -0.000 0.000 0.307 89 I C -0.675 175.429 176.117 -0.022 0.000 1.053 89 I CA -0.915 60.373 61.300 -0.021 0.000 1.050 89 I CB 2.467 40.456 38.000 -0.018 0.000 1.239 89 I HN 0.068 nan 8.210 nan 0.000 0.439 90 R N 2.447 122.933 120.500 -0.023 0.000 2.867 90 R HA 0.581 4.921 4.340 -0.000 0.000 0.268 90 R C -2.782 173.507 176.300 -0.018 0.000 1.014 90 R CA -1.779 54.309 56.100 -0.020 0.000 0.946 90 R CB 1.907 32.194 30.300 -0.021 0.000 1.208 90 R HN 0.393 nan 8.270 nan 0.000 0.477 91 P HA 0.008 nan 4.420 nan 0.000 0.265 91 P C 0.351 177.645 177.300 -0.009 0.000 1.193 91 P CA 1.185 64.282 63.100 -0.005 0.000 0.765 91 P CB 0.620 32.322 31.700 0.004 0.000 0.823 92 G N 1.783 110.577 108.800 -0.009 0.000 2.213 92 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 92 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 92 G C 0.002 174.891 174.900 -0.018 0.000 0.991 92 G CA -0.261 44.833 45.100 -0.011 0.000 0.629 92 G HN 0.499 nan 8.290 nan 0.000 0.517 93 D N 0.168 120.552 120.400 -0.026 0.000 2.358 93 D HA 0.554 5.194 4.640 -0.000 0.000 0.244 93 D C 0.557 176.832 176.300 -0.042 0.000 1.163 93 D CA -0.170 53.810 54.000 -0.033 0.000 0.945 93 D CB 1.063 41.842 40.800 -0.035 0.000 1.152 93 D HN 0.212 nan 8.370 nan 0.000 0.451 94 L N 0.547 121.746 121.223 -0.040 0.000 2.317 94 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 94 L C -0.777 176.048 176.870 -0.074 0.000 1.024 94 L CA -0.570 54.218 54.840 -0.086 0.000 0.810 94 L CB 1.389 43.423 42.059 -0.042 0.000 1.240 94 L HN 0.440 nan 8.230 nan 0.000 0.427 95 A N 3.982 126.682 122.820 -0.201 0.000 2.414 95 A HA 0.816 5.136 4.320 -0.000 0.000 0.306 95 A C -1.589 175.855 177.584 -0.233 0.000 1.054 95 A CA -0.381 51.605 52.037 -0.084 0.000 0.724 95 A CB 1.309 20.289 19.000 -0.033 0.000 1.267 95 A HN 0.521 nan 8.150 nan 0.000 0.418 96 F N 0.588 120.549 119.950 0.018 0.000 2.577 96 F HA 0.602 5.129 4.527 -0.000 0.000 0.318 96 F C 0.769 176.579 175.800 0.017 0.000 1.065 96 F CA -0.539 57.475 58.000 0.023 0.000 0.929 96 F CB 2.012 41.027 39.000 0.025 0.000 1.237 96 F HN 0.583 nan 8.300 nan 0.000 0.468 97 R N 1.226 121.847 120.500 0.203 0.000 2.582 97 R HA 0.782 5.122 4.340 -0.000 0.000 0.271 97 R C -0.732 175.635 176.300 0.112 0.000 1.078 97 R CA -0.545 55.632 56.100 0.129 0.000 1.127 97 R CB 0.841 31.205 30.300 0.106 0.000 1.038 97 R HN 0.746 nan 8.270 nan 0.000 0.500 98 A N 1.969 124.808 122.820 0.032 0.000 2.572 98 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 98 A C -1.469 176.072 177.584 -0.071 0.000 1.072 98 A CA -0.996 51.007 52.037 -0.056 0.000 0.691 98 A CB 1.735 20.652 19.000 -0.139 0.000 1.291 98 A HN 0.663 nan 8.150 nan 0.000 0.404 99 N N -0.025 118.615 118.700 -0.101 0.000 2.249 99 N HA 0.574 5.314 4.740 -0.000 0.000 0.296 99 N C -1.469 173.961 175.510 -0.134 0.000 1.051 99 N CA -0.296 52.752 53.050 -0.003 0.000 0.815 99 N CB 1.031 39.576 38.487 0.097 0.000 1.487 99 N HN 0.485 nan 8.380 nan 0.000 0.475 100 F N 1.300 121.292 119.950 0.070 0.000 2.504 100 F HA 0.484 5.011 4.527 -0.000 0.000 0.369 100 F C 1.086 176.902 175.800 0.026 0.000 1.082 100 F CA -0.005 58.012 58.000 0.029 0.000 1.216 100 F CB 0.562 39.575 39.000 0.022 0.000 1.108 100 F HN 0.396 nan 8.300 nan 0.000 0.554 101 A N 2.241 125.153 122.820 0.153 0.000 2.479 101 A HA 0.781 5.101 4.320 -0.000 0.000 0.296 101 A C -0.693 176.924 177.584 0.055 0.000 1.121 101 A CA -0.755 51.325 52.037 0.072 0.000 0.743 101 A CB 1.131 20.138 19.000 0.011 0.000 1.323 101 A HN 0.537 nan 8.150 nan 0.000 0.415 102 T N 2.126 116.697 114.554 0.028 0.000 2.837 102 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 102 T C -0.338 174.364 174.700 0.003 0.000 0.984 102 T CA -0.337 61.773 62.100 0.016 0.000 1.049 102 T CB 0.469 69.343 68.868 0.010 0.000 0.947 102 T HN 0.572 nan 8.240 nan 0.000 0.472 103 N N 2.608 121.308 118.700 0.000 0.000 2.607 103 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 103 N C -1.043 174.463 175.510 -0.007 0.000 1.142 103 N CA -0.543 52.502 53.050 -0.008 0.000 0.810 103 N CB 0.864 39.343 38.487 -0.015 0.000 1.306 103 N HN 0.452 nan 8.380 nan 0.000 0.536 104 R N 2.217 122.713 120.500 -0.006 0.000 2.207 104 R HA 0.170 4.510 4.340 -0.000 0.000 0.334 104 R C -0.495 175.801 176.300 -0.007 0.000 1.013 104 R CA -0.525 55.572 56.100 -0.006 0.000 0.858 104 R CB 0.278 30.576 30.300 -0.004 0.000 1.094 104 R HN 0.685 nan 8.270 nan 0.000 0.457 105 D N 1.784 122.179 120.400 -0.008 0.000 3.060 105 D HA -0.218 4.421 4.640 -0.000 0.000 0.209 105 D C 0.817 177.111 176.300 -0.010 0.000 1.232 105 D CA 0.971 54.966 54.000 -0.009 0.000 0.841 105 D CB -0.929 39.867 40.800 -0.008 0.000 0.863 105 D HN 0.919 nan 8.370 nan 0.000 0.389 106 G N -0.451 108.341 108.800 -0.013 0.000 2.196 106 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.268 106 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.268 106 G C 0.358 175.250 174.900 -0.012 0.000 0.975 106 G CA 0.359 45.450 45.100 -0.014 0.000 0.648 106 G HN 1.153 nan 8.290 nan 0.000 0.538 107 V N 2.129 122.037 119.914 -0.011 0.000 2.604 107 V HA 0.539 4.659 4.120 -0.000 0.000 0.305 107 V C 0.394 176.482 176.094 -0.010 0.000 1.043 107 V CA -1.278 61.017 62.300 -0.009 0.000 0.888 107 V CB 1.888 33.708 31.823 -0.006 0.000 0.995 107 V HN 0.191 nan 8.190 nan 0.000 0.429 108 I N 4.707 125.271 120.570 -0.011 0.000 2.421 108 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 108 I C 0.972 177.083 176.117 -0.010 0.000 1.089 108 I CA 0.564 61.856 61.300 -0.013 0.000 1.354 108 I CB 0.756 38.745 38.000 -0.018 0.000 1.413 108 I HN 0.378 nan 8.210 nan 0.000 0.513 109 V N 4.866 124.774 119.914 -0.009 0.000 2.949 109 V HA 0.110 4.230 4.120 -0.000 0.000 0.245 109 V C 0.507 176.594 176.094 -0.011 0.000 1.086 109 V CA 1.144 63.439 62.300 -0.008 0.000 1.097 109 V CB 0.131 31.951 31.823 -0.006 0.000 0.762 109 V HN 0.759 nan 8.190 nan 0.000 0.470 110 D N -0.667 119.725 120.400 -0.013 0.000 2.616 110 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 110 D C 0.437 176.720 176.300 -0.030 0.000 1.354 110 D CA -0.468 53.520 54.000 -0.021 0.000 0.970 110 D CB 1.476 42.267 40.800 -0.015 0.000 1.369 110 D HN -0.000 nan 8.370 nan 0.000 0.585 111 R N 1.858 122.328 120.500 -0.051 0.000 2.343 111 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 111 R C 1.031 177.275 176.300 -0.093 0.000 1.023 111 R CA 0.681 56.741 56.100 -0.067 0.000 1.084 111 R CB 0.399 30.649 30.300 -0.083 0.000 0.956 111 R HN 0.230 nan 8.270 nan 0.000 0.478 112 R N -1.362 119.084 120.500 -0.090 0.000 2.519 112 R HA 0.197 4.537 4.340 -0.000 0.000 0.375 112 R C 0.011 176.335 176.300 0.040 0.000 0.926 112 R CA 0.435 56.464 56.100 -0.119 0.000 1.166 112 R CB 1.209 31.286 30.300 -0.372 0.000 1.626 112 R HN 0.104 nan 8.270 nan 0.000 0.529 113 A N 1.106 123.950 122.820 0.040 0.000 2.704 113 A HA -0.211 4.108 4.320 -0.000 0.000 0.299 113 A C 1.279 178.883 177.584 0.034 0.000 1.507 113 A CA 1.188 53.255 52.037 0.048 0.000 0.776 113 A CB -2.164 16.885 19.000 0.083 0.000 1.027 113 A HN 0.761 nan 8.150 nan 0.000 0.475 114 G N -1.330 107.477 108.800 0.012 0.000 2.175 114 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 114 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 114 G C 0.656 175.575 174.900 0.032 0.000 0.979 114 G CA 0.932 46.038 45.100 0.010 0.000 0.663 114 G HN 2.146 nan 8.290 nan 0.000 0.533 115 R N -1.488 119.054 120.500 0.070 0.000 3.872 115 R HA -0.137 4.203 4.340 -0.000 0.000 0.341 115 R C 0.049 176.401 176.300 0.087 0.000 1.172 115 R CA 1.186 57.370 56.100 0.141 0.000 0.901 115 R CB -1.567 28.813 30.300 0.133 0.000 1.422 115 R HN 0.586 nan 8.270 nan 0.000 0.523 116 E N 0.833 121.065 120.200 0.052 0.000 2.415 116 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 116 E C 0.787 177.384 176.600 -0.004 0.000 0.995 116 E CA 0.187 56.594 56.400 0.013 0.000 0.915 116 E CB 0.491 30.185 29.700 -0.010 0.000 0.951 116 E HN 0.229 nan 8.360 nan 0.000 0.449 117 N N 2.424 121.112 118.700 -0.019 0.000 2.348 117 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 117 N C 0.033 175.494 175.510 -0.081 0.000 1.094 117 N CA -0.019 53.002 53.050 -0.047 0.000 0.885 117 N CB 0.489 38.962 38.487 -0.024 0.000 1.065 117 N HN 0.155 nan 8.380 nan 0.000 0.472 118 K N 1.143 121.505 120.400 -0.062 0.000 2.395 118 K HA 0.041 4.361 4.320 -0.000 0.000 0.283 118 K C 0.381 176.928 176.600 -0.088 0.000 1.068 118 K CA 0.895 57.146 56.287 -0.060 0.000 1.039 118 K CB -0.198 32.280 32.500 -0.037 0.000 0.924 118 K HN 0.441 nan 8.250 nan 0.000 0.468 119 G N 3.965 112.708 108.800 -0.095 0.000 2.175 119 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 119 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 119 G C 0.822 175.591 174.900 -0.218 0.000 0.982 119 G CA 0.227 45.258 45.100 -0.115 0.000 0.641 119 G HN 0.611 nan 8.290 nan 0.000 0.527 120 N N 1.238 119.776 118.700 -0.270 0.000 2.084 120 N HA -0.032 4.708 4.740 -0.000 0.000 0.190 120 N C 2.202 177.521 175.510 -0.318 0.000 1.030 120 N CA 1.844 54.605 53.050 -0.482 0.000 0.849 120 N CB -0.407 37.790 38.487 -0.482 0.000 1.012 120 N HN 0.867 nan 8.380 nan 0.000 0.423 121 E N 0.733 120.845 120.200 -0.146 0.000 2.219 121 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 121 E C 1.214 177.783 176.600 -0.050 0.000 0.998 121 E CA 1.254 57.623 56.400 -0.052 0.000 0.818 121 E CB -0.321 29.365 29.700 -0.024 0.000 0.741 121 E HN 0.487 nan 8.360 nan 0.000 0.477 122 E N 0.908 121.051 120.200 -0.096 0.000 2.112 122 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 122 E C 2.199 178.682 176.600 -0.195 0.000 0.979 122 E CA 0.658 57.013 56.400 -0.076 0.000 0.814 122 E CB -0.039 29.649 29.700 -0.020 0.000 0.762 122 E HN 0.285 nan 8.360 nan 0.000 0.460 123 L N 0.864 121.877 121.223 -0.349 0.000 2.017 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 123 L C 2.660 179.519 176.870 -0.018 0.000 1.073 123 L CA 0.992 55.619 54.840 -0.355 0.000 0.745 123 L CB -0.587 41.194 42.059 -0.463 0.000 0.894 123 L HN 0.151 nan 8.230 nan 0.000 0.432 124 A N 0.153 123.030 122.820 0.096 0.000 1.892 124 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 124 A C 1.951 179.615 177.584 0.133 0.000 1.188 124 A CA 2.270 54.458 52.037 0.252 0.000 0.631 124 A CB -0.616 18.527 19.000 0.238 0.000 0.822 124 A HN 0.393 nan 8.150 nan 0.000 0.447 125 D N -0.125 120.318 120.400 0.072 0.000 2.097 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 125 D C 2.194 178.547 176.300 0.088 0.000 0.989 125 D CA 1.573 55.618 54.000 0.074 0.000 0.827 125 D CB -0.509 40.327 40.800 0.059 0.000 0.966 125 D HN 0.438 nan 8.370 nan 0.000 0.456 126 A N 0.823 123.688 122.820 0.076 0.000 2.070 126 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 126 A C 2.044 179.687 177.584 0.098 0.000 1.159 126 A CA 0.846 52.945 52.037 0.104 0.000 0.656 126 A CB -0.676 18.410 19.000 0.144 0.000 0.800 126 A HN 0.445 nan 8.150 nan 0.000 0.453 127 I N -4.221 116.413 120.570 0.106 0.000 3.974 127 I HA 0.294 4.464 4.170 -0.000 0.000 0.334 127 I C -0.101 176.142 176.117 0.210 0.000 1.437 127 I CA -0.208 61.167 61.300 0.126 0.000 1.113 127 I CB 0.608 38.654 38.000 0.076 0.000 1.063 127 I HN -0.085 nan 8.210 nan 0.000 0.400 128 S N 3.741 119.543 115.700 0.170 0.000 2.430 128 S HA 0.769 5.239 4.470 -0.000 0.000 0.289 128 S C -0.444 174.256 174.600 0.166 0.000 1.143 128 S CA -0.452 57.853 58.200 0.174 0.000 1.067 128 S CB 0.784 64.060 63.200 0.127 0.000 0.964 128 S HN 0.402 nan 8.310 nan 0.000 0.485 129 L N 0.977 122.329 121.223 0.215 0.000 2.724 129 L HA 0.682 5.022 4.340 -0.000 0.000 0.258 129 L C -1.015 176.011 176.870 0.260 0.000 0.967 129 L CA -0.942 54.017 54.840 0.198 0.000 0.891 129 L CB 0.721 42.886 42.059 0.177 0.000 1.456 129 L HN 0.200 nan 8.230 nan 0.000 0.416 133 E N -0.127 120.044 120.200 -0.049 0.000 2.489 133 E HA 0.231 4.581 4.350 -0.000 0.000 0.193 133 E C -0.656 175.664 176.600 -0.465 0.000 1.057 133 E CA 0.073 56.314 56.400 -0.265 0.000 0.866 133 E CB 0.082 29.573 29.700 -0.349 0.000 0.916 133 E HN 0.404 nan 8.360 nan 0.000 0.500 134 Y N 0.285 120.559 120.300 -0.043 0.000 2.409 134 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 134 Y C -0.239 175.495 175.900 -0.278 0.000 0.973 134 Y CA -0.927 57.056 58.100 -0.196 0.000 1.064 134 Y CB 2.472 40.815 38.460 -0.194 0.000 1.207 134 Y HN -0.180 nan 8.280 nan 0.000 0.452 135 S N 2.930 118.445 115.700 -0.308 0.000 2.500 135 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 135 S C -1.521 172.744 174.600 -0.559 0.000 1.092 135 S CA -0.654 57.380 58.200 -0.276 0.000 1.030 135 S CB 0.456 63.590 63.200 -0.111 0.000 1.031 135 S HN 0.402 nan 8.310 nan 0.000 0.483 136 F N 2.330 122.228 119.950 -0.087 0.000 2.477 136 F HA 0.558 5.085 4.527 0.000 0.000 0.335 136 F C 0.537 176.298 175.800 -0.065 0.000 1.130 136 F CA -0.737 57.153 58.000 -0.183 0.000 0.948 136 F CB 1.423 40.136 39.000 -0.480 0.000 1.154 136 F HN 0.214 nan 8.300 nan 0.000 0.439 137 R N 2.527 123.087 120.500 0.100 0.000 2.451 137 R HA 0.687 5.027 4.340 -0.000 0.000 0.307 137 R C -1.637 174.722 176.300 0.098 0.000 0.965 137 R CA -0.794 55.361 56.100 0.093 0.000 0.865 137 R CB 2.449 32.779 30.300 0.049 0.000 1.174 137 R HN 0.417 nan 8.270 nan 0.000 0.455 138 V N 3.428 123.410 119.914 0.113 0.000 2.417 138 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 138 V C -0.195 175.958 176.094 0.097 0.000 1.024 138 V CA -0.710 61.649 62.300 0.098 0.000 0.861 138 V CB 1.809 33.696 31.823 0.108 0.000 0.985 138 V HN 0.601 nan 8.190 nan 0.000 0.436 139 K N 2.468 122.916 120.400 0.080 0.000 2.259 139 K HA 0.685 5.005 4.320 -0.000 0.000 0.249 139 K C -0.392 176.271 176.600 0.105 0.000 0.942 139 K CA -0.339 55.997 56.287 0.082 0.000 0.816 139 K CB 1.917 34.446 32.500 0.048 0.000 1.155 139 K HN 0.748 nan 8.250 nan 0.000 0.428 140 S N 1.718 117.496 115.700 0.130 0.000 2.549 140 S HA 0.717 5.187 4.470 -0.000 0.000 0.297 140 S C 0.028 174.673 174.600 0.074 0.000 1.115 140 S CA -0.303 57.999 58.200 0.169 0.000 1.059 140 S CB 1.412 64.742 63.200 0.217 0.000 1.046 140 S HN 0.778 nan 8.310 nan 0.000 0.506 141 G N 1.155 109.986 108.800 0.052 0.000 3.175 141 G HA2 0.564 4.524 3.960 -0.000 0.000 0.153 141 G HA3 0.564 4.524 3.960 -0.000 0.000 0.153 141 G C -0.009 174.883 174.900 -0.014 0.000 1.216 141 G CA -0.041 45.061 45.100 0.004 0.000 0.943 141 G HN 1.535 nan 8.290 nan 0.000 0.611 142 V N -0.877 119.014 119.914 -0.038 0.000 2.555 142 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 142 V C 0.391 176.436 176.094 -0.083 0.000 1.044 142 V CA 0.208 62.484 62.300 -0.040 0.000 1.026 142 V CB 0.002 31.810 31.823 -0.025 0.000 0.981 142 V HN 1.007 nan 8.190 nan 0.000 0.480 143 E N 2.420 122.602 120.200 -0.030 0.000 3.374 143 E HA -0.383 3.966 4.350 -0.000 0.000 0.319 143 E C 0.929 177.531 176.600 0.003 0.000 1.492 143 E CA 2.018 58.428 56.400 0.017 0.000 1.899 143 E CB -0.871 28.897 29.700 0.113 0.000 1.894 143 E HN 1.260 nan 8.360 nan 0.000 0.484 144 H N 0.824 119.955 119.070 0.101 0.000 2.561 144 H HA 0.186 4.742 4.556 -0.000 0.000 0.278 144 H C 0.688 176.140 175.328 0.207 0.000 1.014 144 H CA 0.801 56.958 56.048 0.182 0.000 1.211 144 H CB -0.117 29.716 29.762 0.119 0.000 1.365 144 H HN 0.059 nan 8.280 nan 0.000 0.594 145 R N 1.049 121.270 120.500 -0.466 0.000 2.442 145 R HA 0.508 4.848 4.340 -0.000 0.000 0.291 145 R C -0.658 175.621 176.300 -0.036 0.000 1.069 145 R CA 0.446 56.371 56.100 -0.292 0.000 1.022 145 R CB 0.747 30.861 30.300 -0.309 0.000 0.976 145 R HN 0.502 nan 8.270 nan 0.000 0.443 146 A N 1.624 124.420 122.820 -0.041 0.000 2.609 146 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 146 A C -1.698 175.867 177.584 -0.031 0.000 1.096 146 A CA -0.582 51.431 52.037 -0.040 0.000 0.684 146 A CB 2.035 20.897 19.000 -0.229 0.000 1.282 146 A HN 0.698 nan 8.150 nan 0.000 0.412 147 A N 0.030 122.848 122.820 -0.004 0.000 2.449 147 A HA 0.715 5.035 4.320 -0.000 0.000 0.302 147 A C -1.462 176.155 177.584 0.056 0.000 1.048 147 A CA -0.435 51.624 52.037 0.037 0.000 0.708 147 A CB 1.352 20.381 19.000 0.048 0.000 1.274 147 A HN 1.995 nan 8.150 nan 0.000 0.410 148 L N 2.740 124.032 121.223 0.114 0.000 2.296 148 L HA 0.763 5.103 4.340 -0.000 0.000 0.286 148 L C -1.059 175.936 176.870 0.209 0.000 1.023 148 L CA -0.235 54.691 54.840 0.144 0.000 0.812 148 L CB 1.619 43.740 42.059 0.103 0.000 1.223 148 L HN 0.437 nan 8.230 nan 0.000 0.421 149 V N 5.630 125.618 119.914 0.123 0.000 2.495 149 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 149 V C -0.527 175.575 176.094 0.012 0.000 1.031 149 V CA -0.647 61.701 62.300 0.079 0.000 0.871 149 V CB 1.728 33.568 31.823 0.028 0.000 0.988 149 V HN 0.664 nan 8.190 nan 0.000 0.432 150 V N 3.722 123.620 119.914 -0.027 0.000 2.656 150 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 150 V C -0.381 175.610 176.094 -0.171 0.000 1.051 150 V CA 0.141 62.300 62.300 -0.234 0.000 0.893 150 V CB 2.447 34.054 31.823 -0.359 0.000 0.999 150 V HN 0.884 nan 8.190 nan 0.000 0.426 151 S N 3.898 119.466 115.700 -0.220 0.000 2.503 151 S HA 1.034 5.504 4.470 -0.000 0.000 0.301 151 S C 0.087 174.634 174.600 -0.089 0.000 1.087 151 S CA 0.089 58.218 58.200 -0.118 0.000 1.042 151 S CB 1.523 64.657 63.200 -0.111 0.000 1.043 151 S HN 1.727 nan 8.310 nan 0.000 0.489 152 G N 2.040 110.806 108.800 -0.057 0.000 2.317 152 G HA2 0.443 4.403 3.960 -0.000 0.000 0.293 152 G HA3 0.443 4.403 3.960 -0.000 0.000 0.293 152 G C -3.521 171.330 174.900 -0.081 0.000 1.287 152 G CA -0.768 44.260 45.100 -0.121 0.000 0.850 152 G HN 0.491 nan 8.290 nan 0.000 0.515 153 P HA 0.359 nan 4.420 nan 0.000 0.293 153 P C -0.580 176.737 177.300 0.028 0.000 1.313 153 P CA 0.118 63.180 63.100 -0.063 0.000 0.787 153 P CB 1.483 33.116 31.700 -0.112 0.000 0.910 154 D N 1.886 122.304 120.400 0.030 0.000 2.737 154 D HA -0.133 4.507 4.640 -0.000 0.000 0.238 154 D C -0.516 175.834 176.300 0.083 0.000 1.157 154 D CA 0.480 54.510 54.000 0.049 0.000 0.694 154 D CB -0.330 40.496 40.800 0.043 0.000 1.021 154 D HN 0.122 nan 8.370 nan 0.000 0.420 155 L N 0.619 121.890 121.223 0.080 0.000 2.452 155 L HA 0.343 4.682 4.340 -0.000 0.000 0.267 155 L C 1.156 178.048 176.870 0.037 0.000 1.188 155 L CA 0.398 55.281 54.840 0.072 0.000 0.821 155 L CB 1.144 43.234 42.059 0.052 0.000 1.102 155 L HN 0.240 nan 8.230 nan 0.000 0.470 156 S N 0.358 116.076 115.700 0.031 0.000 2.542 156 S HA 0.574 5.044 4.470 -0.000 0.000 0.293 156 S C -0.840 173.756 174.600 -0.007 0.000 1.089 156 S CA -0.809 57.399 58.200 0.013 0.000 0.961 156 S CB 1.278 64.492 63.200 0.024 0.000 1.062 156 S HN 0.695 nan 8.310 nan 0.000 0.483 160 G N 0.852 109.706 108.800 0.090 0.000 2.582 160 G HA2 0.585 4.545 3.960 -0.000 0.000 0.232 160 G HA3 0.585 4.545 3.960 -0.000 0.000 0.232 160 G C -1.194 173.795 174.900 0.148 0.000 1.458 160 G CA -0.188 44.971 45.100 0.100 0.000 1.062 160 G HN 0.711 nan 8.290 nan 0.000 0.566 161 D N -1.508 118.977 120.400 0.142 0.000 2.340 161 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 161 D C 1.054 177.414 176.300 0.100 0.000 1.001 161 D CA -0.336 53.760 54.000 0.160 0.000 0.888 161 D CB 1.986 42.908 40.800 0.204 0.000 1.310 161 D HN 0.266 nan 8.370 nan 0.000 0.474 162 S N 0.499 116.232 115.700 0.056 0.000 2.470 162 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 162 S C 0.513 175.105 174.600 -0.013 0.000 1.006 162 S CA 0.234 58.434 58.200 -0.000 0.000 0.934 162 S CB 0.085 63.249 63.200 -0.059 0.000 0.778 162 S HN 0.389 nan 8.310 nan 0.000 0.517 163 D N 2.690 123.074 120.400 -0.027 0.000 2.348 163 D HA 0.245 4.885 4.640 -0.000 0.000 0.253 163 D C -1.854 174.430 176.300 -0.026 0.000 1.161 163 D CA -1.867 52.064 54.000 -0.115 0.000 0.876 163 D CB 1.863 42.487 40.800 -0.294 0.000 1.160 163 D HN 0.177 nan 8.370 nan 0.000 0.459 164 P HA 0.092 nan 4.420 nan 0.000 0.255 164 P C -0.352 177.084 177.300 0.227 0.000 1.248 164 P CA 0.297 63.475 63.100 0.130 0.000 0.807 164 P CB 0.423 32.157 31.700 0.057 0.000 1.150 165 H N -2.030 117.044 119.070 0.007 0.000 3.882 165 H HA -0.140 4.416 4.556 -0.000 0.000 0.165 165 H C 0.415 175.743 175.328 0.000 0.000 0.896 165 H CA 1.632 57.684 56.048 0.007 0.000 1.243 165 H CB -1.354 28.415 29.762 0.012 0.000 0.958 165 H HN 0.338 nan 8.280 nan 0.000 0.400 166 R N 0.758 121.308 120.500 0.084 0.000 2.707 166 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 166 R C -0.647 175.663 176.300 0.015 0.000 1.011 166 R CA -0.920 55.204 56.100 0.040 0.000 0.893 166 R CB 1.614 31.939 30.300 0.043 0.000 1.233 166 R HN 0.215 nan 8.270 nan 0.000 0.464 167 E N 0.208 120.410 120.200 0.003 0.000 2.408 167 E HA 0.302 4.652 4.350 -0.000 0.000 0.259 167 E C 0.530 177.132 176.600 0.002 0.000 1.110 167 E CA 0.312 56.710 56.400 -0.003 0.000 0.929 167 E CB 0.489 30.184 29.700 -0.008 0.000 0.971 167 E HN 0.891 nan 8.360 nan 0.000 0.438 168 G N 1.069 109.870 108.800 0.000 0.000 2.254 168 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 168 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 168 G C 0.118 175.021 174.900 0.004 0.000 1.003 168 G CA -0.097 45.005 45.100 0.002 0.000 0.622 168 G HN 0.358 nan 8.290 nan 0.000 0.507 169 L N 2.615 123.841 121.223 0.006 0.000 2.352 169 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 169 L C -1.591 175.280 176.870 0.002 0.000 1.034 169 L CA -2.406 52.438 54.840 0.008 0.000 0.806 169 L CB 1.603 43.673 42.059 0.018 0.000 1.244 169 L HN -0.028 nan 8.230 nan 0.000 0.447 170 P HA 0.166 nan 4.420 nan 0.000 0.274 170 P C -2.690 174.606 177.300 -0.006 0.000 1.246 170 P CA -1.504 61.593 63.100 -0.005 0.000 0.795 170 P CB -0.286 31.412 31.700 -0.004 0.000 1.006 171 P HA 0.096 nan 4.420 nan 0.000 0.271 171 P C -0.077 177.216 177.300 -0.011 0.000 1.216 171 P CA 0.329 63.417 63.100 -0.021 0.000 0.776 171 P CB 0.624 32.301 31.700 -0.039 0.000 0.881 172 E N 2.173 122.373 120.200 -0.000 0.000 2.338 172 E HA 0.088 4.438 4.350 -0.000 0.000 0.272 172 E C 0.337 176.939 176.600 0.002 0.000 1.029 172 E CA -0.359 56.048 56.400 0.012 0.000 0.872 172 E CB 1.155 30.876 29.700 0.035 0.000 1.015 172 E HN 0.366 nan 8.360 nan 0.000 0.417 173 K N 2.989 123.391 120.400 0.003 0.000 2.355 173 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 173 K C 0.035 176.646 176.600 0.018 0.000 1.003 173 K CA -0.416 55.873 56.287 0.002 0.000 0.957 173 K CB 0.517 33.019 32.500 0.003 0.000 0.939 173 K HN 0.390 nan 8.250 nan 0.000 0.482 174 I N 5.290 125.874 120.570 0.023 0.000 2.416 174 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 174 I C 0.548 176.691 176.117 0.044 0.000 1.051 174 I CA -0.148 61.181 61.300 0.048 0.000 1.375 174 I CB 0.663 38.704 38.000 0.068 0.000 1.407 174 I HN 0.484 nan 8.210 nan 0.000 0.516 175 R N 7.336 127.865 120.500 0.048 0.000 2.589 175 R HA 0.507 4.847 4.340 -0.000 0.000 0.293 175 R C -2.546 173.780 176.300 0.044 0.000 0.963 175 R CA -2.043 54.080 56.100 0.039 0.000 0.905 175 R CB 1.353 31.673 30.300 0.033 0.000 1.144 175 R HN 0.332 nan 8.270 nan 0.000 0.459 176 P HA 0.064 nan 4.420 nan 0.000 0.276 176 P C 0.396 177.714 177.300 0.030 0.000 1.230 176 P CA -0.126 62.996 63.100 0.036 0.000 0.776 176 P CB 0.677 32.396 31.700 0.031 0.000 0.888 177 T N -1.267 113.304 114.554 0.028 0.000 3.235 177 T HA 0.258 4.608 4.350 -0.000 0.000 0.251 177 T C -0.069 174.642 174.700 0.018 0.000 1.060 177 T CA -0.206 61.907 62.100 0.022 0.000 0.949 177 T CB -0.710 68.171 68.868 0.022 0.000 1.020 177 T HN 0.572 nan 8.240 nan 0.000 0.564 178 D N -1.081 119.330 120.400 0.019 0.000 2.712 178 D HA 0.152 4.791 4.640 -0.000 0.000 0.231 178 D C -2.595 173.717 176.300 0.019 0.000 1.105 178 D CA -0.897 53.113 54.000 0.017 0.000 0.762 178 D CB 0.344 41.153 40.800 0.014 0.000 2.410 178 D HN -0.238 nan 8.370 nan 0.000 0.467 179 P HA -0.272 nan 4.420 nan 0.000 0.221 179 P C 1.123 178.437 177.300 0.022 0.000 1.153 179 P CA 2.144 65.256 63.100 0.019 0.000 0.858 179 P CB -0.099 31.611 31.700 0.017 0.000 0.783 180 S N -2.268 113.446 115.700 0.022 0.000 2.603 180 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 180 S C 1.715 176.333 174.600 0.029 0.000 0.967 180 S CA 0.572 58.786 58.200 0.025 0.000 0.920 180 S CB -0.865 62.348 63.200 0.021 0.000 0.773 180 S HN 0.235 nan 8.310 nan 0.000 0.529 181 G N 0.380 109.198 108.800 0.029 0.000 3.324 181 G HA2 0.252 4.212 3.960 -0.000 0.000 0.251 181 G HA3 0.252 4.212 3.960 -0.000 0.000 0.251 181 G C 0.308 175.230 174.900 0.037 0.000 1.072 181 G CA -0.119 45.002 45.100 0.034 0.000 0.787 181 G HN 0.466 nan 8.290 nan 0.000 0.537 182 D N 0.615 121.035 120.400 0.034 0.000 2.117 182 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 182 D C 2.434 178.754 176.300 0.034 0.000 0.982 182 D CA 0.724 54.743 54.000 0.032 0.000 0.828 182 D CB 0.192 41.010 40.800 0.029 0.000 0.967 182 D HN 0.138 nan 8.370 nan 0.000 0.464 183 R N 0.462 120.987 120.500 0.041 0.000 2.073 183 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 183 R C 1.911 178.224 176.300 0.021 0.000 1.134 183 R CA 1.734 57.862 56.100 0.048 0.000 0.952 183 R CB -1.001 29.346 30.300 0.077 0.000 0.850 183 R HN 0.059 nan 8.270 nan 0.000 0.433 184 T N 0.400 114.969 114.554 0.027 0.000 2.720 184 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 184 T C 1.757 176.470 174.700 0.022 0.000 1.037 184 T CA 1.507 63.613 62.100 0.011 0.000 1.144 184 T CB -0.496 68.401 68.868 0.048 0.000 0.864 184 T HN 0.444 nan 8.240 nan 0.000 0.444 185 A N 1.259 124.101 122.820 0.038 0.000 1.898 185 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 185 A C 2.227 179.825 177.584 0.023 0.000 1.181 185 A CA 1.695 53.758 52.037 0.043 0.000 0.620 185 A CB -0.602 18.424 19.000 0.043 0.000 0.819 185 A HN 0.562 nan 8.150 nan 0.000 0.442 186 E N -0.002 120.207 120.200 0.014 0.000 2.085 186 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 186 E C 0.598 177.193 176.600 -0.007 0.000 0.994 186 E CA 1.019 57.424 56.400 0.008 0.000 0.801 186 E CB -0.180 29.530 29.700 0.017 0.000 0.743 186 E HN 0.379 nan 8.360 nan 0.000 0.453 190 A N 0.276 123.079 122.820 -0.028 0.000 1.930 190 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 190 A C 1.947 179.477 177.584 -0.089 0.000 1.176 190 A CA 1.235 53.247 52.037 -0.042 0.000 0.632 190 A CB -0.679 18.317 19.000 -0.007 0.000 0.819 190 A HN 0.355 nan 8.150 nan 0.000 0.445 191 Y N 0.856 121.018 120.300 -0.231 0.000 2.145 191 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 191 Y C 1.832 177.543 175.900 -0.314 0.000 1.145 191 Y CA 1.805 59.656 58.100 -0.414 0.000 1.148 191 Y CB -0.399 37.584 38.460 -0.796 0.000 0.981 191 Y HN 0.186 nan 8.280 nan 0.000 0.507 192 L N 0.197 121.139 121.223 -0.469 0.000 2.131 192 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 192 L C 2.436 179.090 176.870 -0.360 0.000 1.092 192 L CA 1.725 56.275 54.840 -0.483 0.000 0.759 192 L CB -0.545 41.366 42.059 -0.247 0.000 0.903 192 L HN 0.248 nan 8.230 nan 0.000 0.435 193 E N 0.683 120.732 120.200 -0.252 0.000 2.072 193 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 193 E C 1.995 178.478 176.600 -0.195 0.000 0.982 193 E CA 1.336 57.630 56.400 -0.177 0.000 0.803 193 E CB 0.018 29.650 29.700 -0.112 0.000 0.755 193 E HN 0.381 nan 8.360 nan 0.000 0.453 194 E N -0.373 119.686 120.200 -0.235 0.000 2.058 194 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 194 E C 1.933 178.375 176.600 -0.263 0.000 0.997 194 E CA 1.257 57.530 56.400 -0.212 0.000 0.801 194 E CB -0.274 29.311 29.700 -0.191 0.000 0.746 194 E HN 0.333 nan 8.360 nan 0.000 0.450 195 A N 1.956 124.498 122.820 -0.463 0.000 1.883 195 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 195 A C 2.187 179.639 177.584 -0.221 0.000 1.186 195 A CA 2.015 53.801 52.037 -0.418 0.000 0.624 195 A CB -0.755 17.829 19.000 -0.692 0.000 0.822 195 A HN 0.420 nan 8.150 nan 0.000 0.444 196 R N -0.985 119.391 120.500 -0.206 0.000 2.189 196 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 196 R C 2.147 178.401 176.300 -0.077 0.000 1.092 196 R CA 1.248 57.278 56.100 -0.118 0.000 0.989 196 R CB -0.371 29.864 30.300 -0.109 0.000 0.876 196 R HN 0.451 nan 8.270 nan 0.000 0.457 197 R N 0.969 121.418 120.500 -0.086 0.000 2.075 197 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 197 R C 2.123 178.406 176.300 -0.028 0.000 1.114 197 R CA 1.026 57.095 56.100 -0.052 0.000 0.972 197 R CB -0.168 30.100 30.300 -0.054 0.000 0.869 197 R HN 0.248 nan 8.270 nan 0.000 0.437 198 I N 1.111 121.661 120.570 -0.034 0.000 2.058 198 I HA -0.349 3.821 4.170 -0.000 0.000 0.235 198 I C 2.163 178.309 176.117 0.049 0.000 1.053 198 I CA 0.977 62.283 61.300 0.011 0.000 1.313 198 I CB -0.411 37.596 38.000 0.010 0.000 1.039 198 I HN 0.125 nan 8.210 nan 0.000 0.396 199 L N 0.440 121.679 121.223 0.026 0.000 2.040 199 L HA -0.356 3.984 4.340 -0.000 0.000 0.228 199 L C 2.650 179.552 176.870 0.053 0.000 1.092 199 L CA 2.045 56.908 54.840 0.038 0.000 0.805 199 L CB -1.413 40.661 42.059 0.024 0.000 0.905 199 L HN 0.214 nan 8.230 nan 0.000 0.443 200 S N -1.309 114.406 115.700 0.024 0.000 2.440 200 S HA -0.161 4.308 4.470 -0.000 0.000 0.238 200 S C 1.490 176.108 174.600 0.030 0.000 1.010 200 S CA 1.146 59.357 58.200 0.019 0.000 0.972 200 S CB -0.228 62.971 63.200 -0.000 0.000 0.774 200 S HN 0.494 nan 8.310 nan 0.000 0.501 201 D N -0.604 119.820 120.400 0.040 0.000 2.369 201 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 201 D C 0.403 176.727 176.300 0.039 0.000 1.077 201 D CA 0.020 54.037 54.000 0.027 0.000 0.842 201 D CB 0.162 40.967 40.800 0.008 0.000 0.947 201 D HN 0.392 nan 8.370 nan 0.000 0.509 202 H N 1.302 120.363 119.070 -0.015 0.000 2.852 202 H HA -0.004 4.552 4.556 -0.000 0.000 0.362 202 H C 1.282 176.598 175.328 -0.020 0.000 1.122 202 H CA 0.443 56.482 56.048 -0.016 0.000 1.419 202 H CB 1.120 30.871 29.762 -0.019 0.000 1.401 202 H HN -0.058 nan 8.280 nan 0.000 0.609 203 R N 2.330 122.673 120.500 -0.261 0.000 2.096 203 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 203 R C 2.221 178.576 176.300 0.092 0.000 1.127 203 R CA 1.485 57.539 56.100 -0.076 0.000 0.968 203 R CB -1.212 28.999 30.300 -0.148 0.000 0.861 203 R HN 0.380 nan 8.270 nan 0.000 0.440 204 V N 0.476 120.576 119.914 0.308 0.000 2.515 204 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 204 V C 1.237 177.364 176.094 0.056 0.000 1.058 204 V CA 1.824 64.206 62.300 0.136 0.000 1.064 204 V CB -0.383 31.480 31.823 0.066 0.000 0.675 204 V HN 0.264 nan 8.190 nan 0.000 0.461 205 N N 0.677 119.421 118.700 0.073 0.000 2.300 205 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 205 N C 1.778 177.303 175.510 0.025 0.000 1.016 205 N CA 1.471 54.539 53.050 0.029 0.000 0.876 205 N CB -0.258 38.247 38.487 0.030 0.000 0.979 205 N HN 0.594 nan 8.380 nan 0.000 0.432 206 K N 0.871 121.290 120.400 0.032 0.000 2.025 206 K HA -0.005 4.314 4.320 -0.000 0.000 0.207 206 K C 1.284 177.888 176.600 0.007 0.000 1.049 206 K CA 0.710 57.004 56.287 0.013 0.000 0.933 206 K CB 0.027 32.529 32.500 0.003 0.000 0.714 206 K HN 0.107 nan 8.250 nan 0.000 0.438 207 E N 0.708 120.914 120.200 0.010 0.000 2.515 207 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 207 E C 1.543 178.144 176.600 0.001 0.000 1.071 207 E CA 0.567 56.969 56.400 0.004 0.000 0.880 207 E CB 0.193 29.896 29.700 0.005 0.000 0.828 207 E HN 0.234 nan 8.360 nan 0.000 0.540 208 R N -0.505 119.996 120.500 0.002 0.000 2.087 208 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 208 R C 2.551 178.849 176.300 -0.002 0.000 1.137 208 R CA 0.928 57.026 56.100 -0.003 0.000 1.022 208 R CB -0.208 30.087 30.300 -0.008 0.000 0.920 208 R HN 0.096 nan 8.270 nan 0.000 0.451 209 V N 0.272 120.186 119.914 -0.000 0.000 2.392 209 V HA -0.233 3.886 4.120 -0.000 0.000 0.249 209 V C 2.132 178.225 176.094 -0.001 0.000 1.059 209 V CA 1.844 64.144 62.300 -0.000 0.000 1.051 209 V CB -0.552 31.272 31.823 0.000 0.000 0.658 209 V HN 0.213 nan 8.190 nan 0.000 0.455 210 K N 0.658 121.057 120.400 -0.001 0.000 2.009 210 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 210 K C 1.471 178.070 176.600 -0.003 0.000 1.049 210 K CA 1.997 58.282 56.287 -0.002 0.000 0.929 210 K CB -0.229 32.269 32.500 -0.003 0.000 0.714 210 K HN 0.537 nan 8.250 nan 0.000 0.440 211 N N 0.047 118.745 118.700 -0.003 0.000 2.375 211 N HA 0.057 4.797 4.740 -0.000 0.000 0.220 211 N C 0.147 175.656 175.510 -0.003 0.000 1.170 211 N CA 0.842 53.890 53.050 -0.003 0.000 0.833 211 N CB 0.660 39.145 38.487 -0.003 0.000 1.069 211 N HN 0.455 nan 8.380 nan 0.000 0.479 212 G N 0.936 109.735 108.800 -0.002 0.000 2.233 212 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.270 212 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.270 212 G C 0.315 175.214 174.900 -0.002 0.000 1.011 212 G CA 0.390 45.489 45.100 -0.002 0.000 0.762 212 G HN 0.376 nan 8.290 nan 0.000 0.511 213 R N -1.498 119.000 120.500 -0.003 0.000 2.608 213 R HA 0.636 4.976 4.340 -0.000 0.000 0.255 213 R C -0.096 176.202 176.300 -0.003 0.000 1.086 213 R CA -1.198 54.900 56.100 -0.003 0.000 1.125 213 R CB 0.552 30.848 30.300 -0.006 0.000 1.193 213 R HN 0.061 nan 8.270 nan 0.000 0.553 214 L N 3.838 125.060 121.223 -0.002 0.000 2.325 214 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 214 L C -2.022 174.848 176.870 -0.001 0.000 1.089 214 L CA -2.216 52.624 54.840 0.001 0.000 0.836 214 L CB 0.481 42.543 42.059 0.004 0.000 1.184 214 L HN 0.404 nan 8.230 nan 0.000 0.444 215 P HA 0.167 nan 4.420 nan 0.000 0.279 215 P C 0.047 177.355 177.300 0.013 0.000 1.239 215 P CA -0.479 62.620 63.100 -0.001 0.000 0.789 215 P CB 0.999 32.702 31.700 0.004 0.000 0.933 216 G N 2.409 111.211 108.800 0.003 0.000 3.286 216 G HA2 0.064 4.024 3.960 -0.000 0.000 0.303 216 G HA3 0.064 4.024 3.960 -0.000 0.000 0.303 216 G C 0.682 175.642 174.900 0.100 0.000 0.974 216 G CA -0.470 44.673 45.100 0.071 0.000 1.635 216 G HN 0.565 nan 8.290 nan 0.000 0.535 217 N N 0.223 118.964 118.700 0.067 0.000 2.270 217 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 217 N C 0.058 175.584 175.510 0.026 0.000 1.117 217 N CA -0.276 52.799 53.050 0.041 0.000 0.845 217 N CB 0.815 39.312 38.487 0.017 0.000 0.980 217 N HN 0.403 nan 8.380 nan 0.000 0.486 218 E N 0.062 120.288 120.200 0.043 0.000 2.290 218 E HA 0.419 4.769 4.350 -0.000 0.000 0.274 218 E C -2.061 174.514 176.600 -0.042 0.000 0.889 218 E CA -0.743 55.647 56.400 -0.018 0.000 0.760 218 E CB 1.256 30.941 29.700 -0.024 0.000 1.206 218 E HN 0.101 nan 8.360 nan 0.000 0.419 219 L N 5.307 126.454 121.223 -0.128 0.000 2.257 219 L HA 0.467 4.807 4.340 -0.000 0.000 0.290 219 L C -1.256 175.504 176.870 -0.184 0.000 1.044 219 L CA -0.232 54.476 54.840 -0.220 0.000 0.810 219 L CB 0.573 42.472 42.059 -0.267 0.000 1.193 219 L HN 0.673 nan 8.230 nan 0.000 0.425 220 L N 6.480 127.605 121.223 -0.164 0.000 2.257 220 L HA 0.490 4.829 4.340 -0.000 0.000 0.290 220 L C -0.185 176.611 176.870 -0.123 0.000 1.044 220 L CA -0.820 53.944 54.840 -0.126 0.000 0.810 220 L CB 1.369 43.368 42.059 -0.099 0.000 1.193 220 L HN 0.471 nan 8.230 nan 0.000 0.425 221 V N 2.536 122.379 119.914 -0.120 0.000 2.732 221 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 221 V C -0.328 175.818 176.094 0.087 0.000 1.053 221 V CA -0.613 61.644 62.300 -0.072 0.000 0.957 221 V CB 1.830 33.420 31.823 -0.389 0.000 1.018 221 V HN 0.985 nan 8.190 nan 0.000 0.452 222 R N 1.005 121.653 120.500 0.246 0.000 2.733 222 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 222 R C -0.253 176.200 176.300 0.254 0.000 1.029 222 R CA -0.148 56.095 56.100 0.238 0.000 0.888 222 R CB 1.006 31.373 30.300 0.112 0.000 1.251 222 R HN 1.049 nan 8.270 nan 0.000 0.464 223 S N -1.256 114.539 115.700 0.159 0.000 3.641 223 S HA -0.198 4.272 4.470 -0.000 0.000 0.346 223 S C 0.258 174.812 174.600 -0.078 0.000 1.074 223 S CA 0.749 58.988 58.200 0.064 0.000 1.026 223 S CB -1.738 61.509 63.200 0.079 0.000 0.908 223 S HN 0.966 nan 8.310 nan 0.000 0.479 224 A N 0.674 123.376 122.820 -0.197 0.000 2.566 224 A HA 0.480 4.800 4.320 -0.000 0.000 0.245 224 A C 0.908 178.277 177.584 -0.358 0.000 1.056 224 A CA 0.779 52.414 52.037 -0.669 0.000 0.757 224 A CB 0.110 18.713 19.000 -0.662 0.000 0.979 224 A HN 1.235 nan 8.150 nan 0.000 0.508 225 G N 1.871 110.456 108.800 -0.359 0.000 2.687 225 G HA2 0.508 4.467 3.960 -0.000 0.000 0.301 225 G HA3 0.508 4.467 3.960 -0.000 0.000 0.301 225 G C -0.707 174.090 174.900 -0.172 0.000 1.416 225 G CA -0.672 44.313 45.100 -0.191 0.000 1.005 225 G HN 0.813 nan 8.290 nan 0.000 0.509 226 K N 2.259 122.590 120.400 -0.115 0.000 2.253 226 K HA 0.439 4.759 4.320 -0.000 0.000 0.277 226 K C 0.262 176.829 176.600 -0.055 0.000 1.053 226 K CA -0.621 55.617 56.287 -0.081 0.000 0.892 226 K CB 1.615 34.082 32.500 -0.055 0.000 1.102 226 K HN 0.441 nan 8.250 nan 0.000 0.469 227 V N 6.638 126.522 119.914 -0.050 0.000 2.485 227 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 227 V C -2.119 173.970 176.094 -0.007 0.000 1.022 227 V CA -1.207 61.072 62.300 -0.035 0.000 1.067 227 V CB 0.306 32.108 31.823 -0.034 0.000 0.967 227 V HN 0.806 nan 8.190 nan 0.000 0.479 228 P HA 0.319 nan 4.420 nan 0.000 0.307 228 P C 0.710 178.047 177.300 0.061 0.000 1.306 228 P CA 0.385 63.513 63.100 0.048 0.000 0.742 228 P CB 0.899 32.650 31.700 0.085 0.000 1.349 229 A N -0.373 122.499 122.820 0.086 0.000 1.902 229 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 229 A C 1.320 178.952 177.584 0.080 0.000 1.181 229 A CA 0.718 52.802 52.037 0.079 0.000 0.623 229 A CB -1.514 17.538 19.000 0.086 0.000 0.818 229 A HN 0.611 nan 8.150 nan 0.000 0.443 230 I N 0.153 120.798 120.570 0.126 0.000 3.563 230 I HA -0.176 3.994 4.170 -0.000 0.000 0.126 230 I C -2.205 173.928 176.117 0.026 0.000 0.984 230 I CA -0.666 60.655 61.300 0.036 0.000 2.746 230 I CB -0.234 37.741 38.000 -0.043 0.000 1.175 230 I HN 0.189 nan 8.210 nan 0.000 0.343 231 P HA 0.029 nan 4.420 nan 0.000 0.267 231 P C -0.046 177.311 177.300 0.094 0.000 1.201 231 P CA 0.030 63.159 63.100 0.048 0.000 0.775 231 P CB 0.451 32.150 31.700 -0.002 0.000 0.854 232 S N 1.073 116.815 115.700 0.070 0.000 2.540 232 S HA -0.121 4.349 4.470 -0.000 0.000 0.272 232 S C 1.017 175.718 174.600 0.168 0.000 1.357 232 S CA -0.199 58.065 58.200 0.108 0.000 1.011 232 S CB -0.267 62.977 63.200 0.073 0.000 0.852 232 S HN 0.458 nan 8.310 nan 0.000 0.535 233 F N 1.925 121.929 119.950 0.090 0.000 2.134 233 F HA -0.150 4.377 4.527 0.000 0.000 0.299 233 F C 2.461 178.249 175.800 -0.020 0.000 1.097 233 F CA 2.029 60.069 58.000 0.067 0.000 1.264 233 F CB -0.879 38.155 39.000 0.056 0.000 1.001 233 F HN 0.619 nan 8.300 nan 0.000 0.479 234 T N -0.349 114.271 114.554 0.110 0.000 2.821 234 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 234 T C 1.721 176.368 174.700 -0.089 0.000 1.046 234 T CA 1.655 63.762 62.100 0.012 0.000 1.139 234 T CB -0.333 68.577 68.868 0.070 0.000 0.871 234 T HN 0.341 nan 8.240 nan 0.000 0.454 235 E N 0.453 120.617 120.200 -0.060 0.000 2.110 235 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 235 E C 2.197 178.700 176.600 -0.162 0.000 0.988 235 E CA 1.003 57.356 56.400 -0.080 0.000 0.804 235 E CB 0.014 29.695 29.700 -0.032 0.000 0.745 235 E HN 0.262 nan 8.360 nan 0.000 0.458 236 K N -0.054 120.180 120.400 -0.276 0.000 2.166 236 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 236 K C 1.263 177.592 176.600 -0.450 0.000 1.052 236 K CA 0.930 56.966 56.287 -0.418 0.000 0.969 236 K CB 0.466 32.522 32.500 -0.740 0.000 0.761 236 K HN -0.027 nan 8.250 nan 0.000 0.459 237 N N 0.108 118.478 118.700 -0.550 0.000 2.210 237 N HA 0.123 4.863 4.740 -0.000 0.000 0.203 237 N C -0.695 174.612 175.510 -0.338 0.000 1.175 237 N CA 0.038 52.760 53.050 -0.547 0.000 0.894 237 N CB 0.654 38.564 38.487 -0.961 0.000 1.041 237 N HN 0.043 nan 8.380 nan 0.000 0.506 241 G N 1.447 110.375 108.800 0.213 0.000 2.453 241 G HA2 0.855 4.815 3.960 -0.000 0.000 0.323 241 G HA3 0.855 4.815 3.960 -0.000 0.000 0.323 241 G C -1.371 173.622 174.900 0.155 0.000 1.198 241 G CA -0.563 44.550 45.100 0.021 0.000 0.959 241 G HN 0.598 nan 8.290 nan 0.000 0.482 242 A N -0.442 122.438 122.820 0.100 0.000 2.469 242 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 242 A C -0.703 176.865 177.584 -0.027 0.000 1.098 242 A CA -0.551 51.502 52.037 0.027 0.000 0.737 242 A CB 1.280 20.179 19.000 -0.170 0.000 1.312 242 A HN 1.075 nan 8.150 nan 0.000 0.414 243 c N 1.209 119.823 118.600 0.022 0.000 2.322 243 c HA 0.593 5.163 4.570 -0.000 0.000 0.324 243 c C 0.087 174.193 174.090 0.027 0.000 1.284 243 c CA -0.702 55.624 56.329 -0.005 0.000 1.606 243 c CB 0.356 42.852 42.510 -0.024 0.000 2.251 243 c HN 0.536 nan 8.230 nan 0.000 0.502 244 V N 4.835 124.733 119.914 -0.026 0.000 2.304 244 V HA 0.497 4.617 4.120 -0.000 0.000 0.262 244 V C 0.194 176.278 176.094 -0.015 0.000 1.061 244 V CA 0.059 62.356 62.300 -0.006 0.000 0.872 244 V CB 0.298 32.090 31.823 -0.051 0.000 1.077 244 V HN 0.803 nan 8.190 nan 0.000 0.480 245 V N 2.182 122.085 119.914 -0.018 0.000 3.007 245 V HA 1.069 5.189 4.120 -0.000 0.000 0.311 245 V C 0.135 176.204 176.094 -0.042 0.000 1.120 245 V CA -0.266 62.007 62.300 -0.045 0.000 0.980 245 V CB 1.880 33.637 31.823 -0.110 0.000 1.033 245 V HN 0.668 nan 8.190 nan 0.000 0.429 246 G N 0.757 109.536 108.800 -0.035 0.000 2.552 246 G HA2 0.738 4.698 3.960 -0.000 0.000 0.324 246 G HA3 0.738 4.698 3.960 -0.000 0.000 0.324 246 G C -0.106 174.764 174.900 -0.050 0.000 1.217 246 G CA -0.401 44.680 45.100 -0.032 0.000 0.989 246 G HN 2.534 nan 8.290 nan 0.000 0.490 247 S N -0.097 115.583 115.700 -0.034 0.000 2.868 247 S HA -0.078 4.391 4.470 -0.000 0.000 0.847 247 S C -1.425 173.141 174.600 -0.056 0.000 0.716 247 S CA 0.319 58.507 58.200 -0.020 0.000 1.565 247 S CB -0.397 62.792 63.200 -0.018 0.000 1.106 247 S HN 0.505 nan 8.310 nan 0.000 0.590 248 P HA -0.130 nan 4.420 nan 0.000 0.214 248 P C 1.649 178.927 177.300 -0.036 0.000 1.163 248 P CA 2.115 65.199 63.100 -0.026 0.000 0.889 248 P CB -0.403 31.296 31.700 -0.002 0.000 0.790 249 W N 1.295 122.505 121.300 -0.150 0.000 2.335 249 W HA -0.169 4.491 4.660 -0.000 0.000 0.311 249 W C 1.979 178.427 176.519 -0.119 0.000 1.213 249 W CA 0.863 58.080 57.345 -0.213 0.000 1.274 249 W CB -1.467 27.797 29.460 -0.327 0.000 1.148 249 W HN -0.188 nan 8.180 nan 0.000 0.498 250 L N 1.806 122.420 121.223 -1.016 0.000 2.056 250 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 250 L C 2.493 179.047 176.870 -0.527 0.000 1.078 250 L CA 2.165 56.297 54.840 -1.181 0.000 0.749 250 L CB -1.133 40.254 42.059 -1.121 0.000 0.901 250 L HN 0.004 nan 8.230 nan 0.000 0.433 251 K N -0.916 119.287 120.400 -0.328 0.000 2.063 251 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 251 K C 1.985 178.489 176.600 -0.160 0.000 1.048 251 K CA 1.369 57.540 56.287 -0.193 0.000 0.928 251 K CB -0.768 31.651 32.500 -0.135 0.000 0.713 251 K HN 0.520 nan 8.250 nan 0.000 0.442 252 G N 1.422 110.132 108.800 -0.151 0.000 2.418 252 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 252 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 252 G C 1.450 176.301 174.900 -0.083 0.000 1.158 252 G CA 0.616 45.660 45.100 -0.094 0.000 0.771 252 G HN 0.199 nan 8.290 nan 0.000 0.545 253 L N 0.519 121.674 121.223 -0.114 0.000 2.046 253 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 253 L C 2.664 179.479 176.870 -0.092 0.000 1.077 253 L CA 1.619 56.414 54.840 -0.075 0.000 0.747 253 L CB -0.853 41.161 42.059 -0.075 0.000 0.896 253 L HN 0.213 nan 8.230 nan 0.000 0.432 254 c N -0.019 118.508 118.600 -0.120 0.000 2.425 254 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 254 c C 2.818 176.875 174.090 -0.054 0.000 1.280 254 c CA 0.765 57.045 56.329 -0.082 0.000 1.744 254 c CB -1.054 41.400 42.510 -0.094 0.000 1.989 254 c HN 0.515 nan 8.230 nan 0.000 0.491 255 R N 0.159 120.621 120.500 -0.063 0.000 2.115 255 R HA -0.043 4.296 4.340 -0.000 0.000 0.230 255 R C 2.241 178.521 176.300 -0.033 0.000 1.111 255 R CA 0.780 56.852 56.100 -0.047 0.000 0.976 255 R CB -0.526 29.741 30.300 -0.056 0.000 0.870 255 R HN 0.546 nan 8.270 nan 0.000 0.445 256 L N 0.643 121.842 121.223 -0.040 0.000 1.989 256 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 256 L C 1.690 178.541 176.870 -0.032 0.000 1.071 256 L CA 1.447 56.264 54.840 -0.039 0.000 0.749 256 L CB -0.164 41.864 42.059 -0.051 0.000 0.890 256 L HN 0.179 nan 8.230 nan 0.000 0.431 257 L N -0.245 120.959 121.223 -0.032 0.000 2.551 257 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 257 L C 1.113 178.035 176.870 0.088 0.000 1.153 257 L CA 0.767 55.623 54.840 0.026 0.000 0.851 257 L CB -1.064 41.029 42.059 0.057 0.000 0.959 257 L HN 0.301 nan 8.230 nan 0.000 0.451 261 V N 2.054 121.885 119.914 -0.139 0.000 2.472 261 V HA 0.596 4.715 4.120 -0.000 0.000 0.290 261 V C -0.577 175.322 176.094 -0.324 0.000 1.037 261 V CA -0.343 61.886 62.300 -0.118 0.000 0.908 261 V CB 1.126 32.874 31.823 -0.125 0.000 0.985 261 V HN 0.388 nan 8.190 nan 0.000 0.454 262 F N 2.334 122.233 119.950 -0.084 0.000 2.536 262 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 262 F C -0.328 175.429 175.800 -0.072 0.000 1.144 262 F CA -0.714 57.239 58.000 -0.078 0.000 0.924 262 F CB 1.936 40.876 39.000 -0.100 0.000 1.181 262 F HN 0.421 nan 8.300 nan 0.000 0.438 263 D N 3.276 123.721 120.400 0.075 0.000 2.446 263 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 263 D C -1.092 175.229 176.300 0.034 0.000 1.137 263 D CA -0.226 53.794 54.000 0.034 0.000 0.890 263 D CB 1.347 42.140 40.800 -0.011 0.000 1.071 263 D HN 0.162 nan 8.370 nan 0.000 0.528 264 V N 5.665 125.600 119.914 0.036 0.000 2.521 264 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 264 V C -1.671 174.421 176.094 -0.003 0.000 1.034 264 V CA -0.595 61.715 62.300 0.017 0.000 1.045 264 V CB 0.607 32.434 31.823 0.007 0.000 0.974 264 V HN 0.577 nan 8.190 nan 0.000 0.480 274 N N 1.048 119.556 118.700 -0.320 0.000 2.843 274 N HA 0.191 4.931 4.740 -0.000 0.000 0.284 274 N C 0.632 176.095 175.510 -0.080 0.000 1.274 274 N CA -0.224 52.724 53.050 -0.170 0.000 1.045 274 N CB -0.018 38.417 38.487 -0.087 0.000 1.370 274 N HN 0.364 nan 8.380 nan 0.000 0.525 275 Y N 0.212 120.501 120.300 -0.018 0.000 2.069 275 Y HA -0.272 4.278 4.550 -0.000 0.000 0.278 275 Y C 2.472 178.351 175.900 -0.036 0.000 1.175 275 Y CA 1.101 59.186 58.100 -0.026 0.000 1.134 275 Y CB -0.596 37.851 38.460 -0.023 0.000 0.965 275 Y HN 0.256 nan 8.280 nan 0.000 0.498 276 R N 0.043 120.620 120.500 0.128 0.000 2.112 276 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 276 R C 2.517 178.825 176.300 0.013 0.000 1.137 276 R CA 1.789 57.917 56.100 0.047 0.000 0.944 276 R CB -1.100 29.213 30.300 0.022 0.000 0.857 276 R HN 0.546 nan 8.270 nan 0.000 0.435 277 G N 0.750 109.552 108.800 0.003 0.000 2.402 277 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 277 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 277 G C 1.341 176.231 174.900 -0.016 0.000 1.162 277 G CA 0.666 45.758 45.100 -0.013 0.000 0.777 277 G HN 0.324 nan 8.290 nan 0.000 0.539 278 K N -0.053 120.349 120.400 0.003 0.000 2.026 278 K HA 0.012 4.331 4.320 -0.000 0.000 0.208 278 K C 2.382 178.964 176.600 -0.029 0.000 1.048 278 K CA 0.831 57.116 56.287 -0.004 0.000 0.929 278 K CB -0.197 32.321 32.500 0.030 0.000 0.713 278 K HN 0.155 nan 8.250 nan 0.000 0.439 279 I N 2.530 123.092 120.570 -0.014 0.000 2.127 279 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 279 I C 2.516 178.596 176.117 -0.063 0.000 1.075 279 I CA 1.786 63.059 61.300 -0.044 0.000 1.334 279 I CB -1.209 36.768 38.000 -0.038 0.000 1.040 279 I HN 0.366 nan 8.210 nan 0.000 0.405 280 E N 0.737 120.905 120.200 -0.052 0.000 2.347 280 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 280 E C 1.978 178.529 176.600 -0.081 0.000 1.008 280 E CA 0.752 57.114 56.400 -0.062 0.000 0.852 280 E CB -0.164 29.506 29.700 -0.049 0.000 0.783 280 E HN 0.225 nan 8.360 nan 0.000 0.505 281 K N 1.897 122.242 120.400 -0.092 0.000 2.025 281 K HA -0.038 4.281 4.320 -0.000 0.000 0.207 281 K C 2.141 178.617 176.600 -0.205 0.000 1.049 281 K CA 1.665 57.866 56.287 -0.143 0.000 0.933 281 K CB -0.675 31.747 32.500 -0.130 0.000 0.714 281 K HN 0.170 nan 8.250 nan 0.000 0.438 282 A N 0.192 122.905 122.820 -0.178 0.000 1.927 282 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 282 A C 2.336 179.821 177.584 -0.164 0.000 1.185 282 A CA 2.189 54.109 52.037 -0.195 0.000 0.639 282 A CB -0.931 17.975 19.000 -0.157 0.000 0.820 282 A HN 0.155 nan 8.150 nan 0.000 0.451 283 V N 0.436 120.280 119.914 -0.117 0.000 2.453 283 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 283 V C 1.948 178.006 176.094 -0.061 0.000 1.048 283 V CA 2.066 64.324 62.300 -0.071 0.000 1.049 283 V CB -0.677 31.114 31.823 -0.054 0.000 0.672 283 V HN 0.538 nan 8.190 nan 0.000 0.457 284 D N 0.108 120.449 120.400 -0.099 0.000 2.224 284 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 284 D C 2.002 178.222 176.300 -0.135 0.000 0.965 284 D CA 0.927 54.867 54.000 -0.100 0.000 0.852 284 D CB -0.002 40.735 40.800 -0.106 0.000 0.947 284 D HN 0.354 nan 8.370 nan 0.000 0.494 285 L N 1.005 122.097 121.223 -0.218 0.000 2.478 285 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 285 L C 2.346 179.154 176.870 -0.104 0.000 1.140 285 L CA 0.867 55.538 54.840 -0.282 0.000 0.842 285 L CB -0.395 41.343 42.059 -0.534 0.000 0.953 285 L HN 0.083 nan 8.230 nan 0.000 0.452 286 T N -5.134 109.386 114.554 -0.055 0.000 3.160 286 T HA -0.027 4.323 4.350 -0.000 0.000 0.257 286 T C 1.687 176.407 174.700 0.033 0.000 1.147 286 T CA 0.849 62.962 62.100 0.022 0.000 1.064 286 T CB 0.002 68.909 68.868 0.065 0.000 0.949 286 T HN 0.137 nan 8.240 nan 0.000 0.526 287 S N 1.285 116.985 115.700 -0.000 0.000 2.496 287 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 287 S C 1.821 176.427 174.600 0.010 0.000 0.996 287 S CA 0.598 58.778 58.200 -0.034 0.000 0.927 287 S CB 0.034 63.204 63.200 -0.050 0.000 0.774 287 S HN 0.835 nan 8.310 nan 0.000 0.524 288 S N -0.454 115.299 115.700 0.088 0.000 2.820 288 S HA 0.322 4.792 4.470 -0.000 0.000 0.265 288 S C -0.353 174.293 174.600 0.078 0.000 1.043 288 S CA -0.513 57.749 58.200 0.104 0.000 1.245 288 S CB 0.215 63.502 63.200 0.145 0.000 1.187 288 S HN 0.366 nan 8.310 nan 0.000 0.673 289 H N 1.200 120.271 119.070 0.003 0.000 2.771 289 H HA 0.523 5.079 4.556 -0.000 0.000 0.361 289 H C -0.506 174.859 175.328 0.062 0.000 1.108 289 H CA -0.718 55.353 56.048 0.037 0.000 1.201 289 H CB 1.428 31.199 29.762 0.015 0.000 1.681 289 H HN -0.046 nan 8.280 nan 0.000 0.534 290 D N 1.537 122.060 120.400 0.206 0.000 2.289 290 D HA -0.029 4.611 4.640 -0.000 0.000 0.207 290 D C -0.088 176.383 176.300 0.286 0.000 0.966 290 D CA 0.876 54.998 54.000 0.203 0.000 0.868 290 D CB 0.656 41.568 40.800 0.187 0.000 0.943 290 D HN 0.234 nan 8.370 nan 0.000 0.514 291 F N 0.621 120.656 119.950 0.141 0.000 2.581 291 F HA 0.421 4.948 4.527 0.000 0.000 0.311 291 F C -1.628 174.180 175.800 0.014 0.000 1.113 291 F CA -0.890 57.174 58.000 0.106 0.000 0.935 291 F CB 1.851 40.978 39.000 0.213 0.000 1.232 291 F HN -0.404 nan 8.300 nan 0.000 0.445 292 V N 7.042 126.572 119.914 -0.639 0.000 2.524 292 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 292 V C -0.909 174.757 176.094 -0.714 0.000 1.035 292 V CA -0.718 61.295 62.300 -0.477 0.000 0.867 292 V CB 1.600 33.236 31.823 -0.311 0.000 1.004 292 V HN 0.759 nan 8.190 nan 0.000 0.426 293 L N 6.908 127.885 121.223 -0.411 0.000 2.292 293 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 293 L C -0.611 176.182 176.870 -0.129 0.000 1.065 293 L CA 0.287 54.998 54.840 -0.216 0.000 0.806 293 L CB 1.458 43.578 42.059 0.102 0.000 1.175 293 L HN 0.467 nan 8.230 nan 0.000 0.431 294 V N 4.398 124.249 119.914 -0.105 0.000 2.483 294 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 294 V C -0.640 175.446 176.094 -0.014 0.000 1.027 294 V CA -0.692 61.569 62.300 -0.065 0.000 0.855 294 V CB 1.556 33.327 31.823 -0.087 0.000 0.995 294 V HN 0.825 nan 8.190 nan 0.000 0.424 295 N N 4.316 123.025 118.700 0.016 0.000 2.417 295 N HA 0.590 5.330 4.740 -0.000 0.000 0.274 295 N C -1.119 174.426 175.510 0.058 0.000 0.987 295 N CA -0.480 52.609 53.050 0.065 0.000 0.912 295 N CB 0.988 39.524 38.487 0.082 0.000 1.177 295 N HN 0.535 nan 8.380 nan 0.000 0.490 296 I N 2.601 123.205 120.570 0.056 0.000 2.378 296 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 296 I C 0.361 176.529 176.117 0.084 0.000 0.992 296 I CA -0.503 60.835 61.300 0.064 0.000 1.154 296 I CB 1.250 39.220 38.000 -0.049 0.000 1.315 296 I HN 0.508 nan 8.210 nan 0.000 0.448 308 Y N -0.057 120.260 120.300 0.028 0.000 2.130 308 Y HA 0.167 4.717 4.550 -0.000 0.000 0.287 308 Y C -0.669 175.251 175.900 0.033 0.000 1.124 308 Y CA 2.333 60.450 58.100 0.030 0.000 1.118 308 Y CB -1.353 37.122 38.460 0.025 0.000 0.994 308 Y HN 0.507 nan 8.280 nan 0.000 0.497 309 P HA -0.198 nan 4.420 nan 0.000 0.217 309 P C 1.627 178.971 177.300 0.074 0.000 1.148 309 P CA 1.618 64.784 63.100 0.110 0.000 0.828 309 P CB -0.083 31.670 31.700 0.088 0.000 0.783 310 L N -0.741 120.517 121.223 0.060 0.000 2.093 310 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 310 L C 2.625 179.514 176.870 0.030 0.000 1.085 310 L CA 1.579 56.445 54.840 0.043 0.000 0.755 310 L CB -0.563 41.518 42.059 0.036 0.000 0.904 310 L HN -0.026 nan 8.230 nan 0.000 0.435 311 K N -0.637 119.761 120.400 -0.003 0.000 2.057 311 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 311 K C 2.253 178.855 176.600 0.003 0.000 1.050 311 K CA 0.769 57.038 56.287 -0.031 0.000 0.935 311 K CB -0.112 32.306 32.500 -0.136 0.000 0.715 311 K HN 0.127 nan 8.250 nan 0.000 0.439 312 R N 1.253 121.771 120.500 0.029 0.000 2.096 312 R HA -0.182 4.157 4.340 -0.000 0.000 0.240 312 R C 1.311 177.649 176.300 0.064 0.000 1.139 312 R CA 1.953 58.088 56.100 0.058 0.000 0.952 312 R CB -0.230 30.120 30.300 0.083 0.000 0.854 312 R HN 0.203 nan 8.270 nan 0.000 0.436 313 D N -0.376 120.062 120.400 0.064 0.000 2.224 313 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 313 D C 1.894 178.243 176.300 0.082 0.000 0.965 313 D CA 0.477 54.521 54.000 0.074 0.000 0.852 313 D CB 0.049 40.889 40.800 0.066 0.000 0.947 313 D HN 0.035 nan 8.370 nan 0.000 0.494 314 V N 1.191 121.150 119.914 0.075 0.000 2.244 314 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 314 V C 2.513 178.626 176.094 0.030 0.000 1.042 314 V CA 1.055 63.413 62.300 0.096 0.000 1.006 314 V CB -0.309 31.573 31.823 0.099 0.000 0.641 314 V HN 0.191 nan 8.190 nan 0.000 0.446 315 I N -0.094 120.476 120.570 0.001 0.000 2.236 315 I HA -0.343 3.827 4.170 -0.000 0.000 0.249 315 I C 2.477 178.589 176.117 -0.008 0.000 1.102 315 I CA 1.909 63.194 61.300 -0.027 0.000 1.365 315 I CB -0.541 37.462 38.000 0.004 0.000 1.051 315 I HN 0.457 nan 8.210 nan 0.000 0.420 316 E N 0.335 120.562 120.200 0.045 0.000 2.150 316 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 316 E C 1.684 178.324 176.600 0.067 0.000 0.985 316 E CA 1.269 57.715 56.400 0.076 0.000 0.814 316 E CB -0.084 29.699 29.700 0.139 0.000 0.752 316 E HN 0.405 nan 8.360 nan 0.000 0.466 317 D N 0.553 121.004 120.400 0.083 0.000 2.183 317 D HA -0.075 4.564 4.640 -0.000 0.000 0.203 317 D C 1.744 178.107 176.300 0.104 0.000 0.969 317 D CA 0.647 54.732 54.000 0.141 0.000 0.842 317 D CB 0.054 41.004 40.800 0.251 0.000 0.957 317 D HN 0.110 nan 8.370 nan 0.000 0.484 318 I N 0.074 120.585 120.570 -0.099 0.000 2.252 318 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 318 I C 1.878 177.911 176.117 -0.140 0.000 1.102 318 I CA 1.140 62.261 61.300 -0.299 0.000 1.385 318 I CB -0.087 37.629 38.000 -0.473 0.000 1.064 318 I HN -0.035 nan 8.210 nan 0.000 0.414 319 D N 0.522 120.864 120.400 -0.097 0.000 2.219 319 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 319 D C 2.330 178.578 176.300 -0.086 0.000 0.970 319 D CA 1.139 55.077 54.000 -0.102 0.000 0.851 319 D CB 0.150 40.887 40.800 -0.106 0.000 0.943 319 D HN 0.113 nan 8.370 nan 0.000 0.488 320 R N 0.277 120.756 120.500 -0.035 0.000 2.075 320 R HA 0.123 4.463 4.340 -0.000 0.000 0.232 320 R C 1.326 177.608 176.300 -0.030 0.000 1.126 320 R CA 0.727 56.816 56.100 -0.019 0.000 0.963 320 R CB -0.320 29.998 30.300 0.031 0.000 0.858 320 R HN 0.106 nan 8.270 nan 0.000 0.435 324 P HA -0.093 nan 4.420 nan 0.000 0.218 324 P C 1.558 178.762 177.300 -0.161 0.000 1.149 324 P CA 0.785 63.803 63.100 -0.135 0.000 0.817 324 P CB 0.045 31.689 31.700 -0.093 0.000 0.785 325 L N 0.428 121.555 121.223 -0.159 0.000 2.079 325 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 325 L C 2.335 179.099 176.870 -0.177 0.000 1.081 325 L CA 1.653 56.416 54.840 -0.129 0.000 0.752 325 L CB -1.538 40.457 42.059 -0.105 0.000 0.896 325 L HN -0.030 nan 8.230 nan 0.000 0.433 326 K N -0.496 119.669 120.400 -0.391 0.000 2.242 326 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 326 K C 1.403 177.713 176.600 -0.483 0.000 1.045 326 K CA 1.695 57.498 56.287 -0.806 0.000 0.930 326 K CB -0.121 31.736 32.500 -1.071 0.000 0.726 326 K HN 0.536 nan 8.250 nan 0.000 0.462 327 S N -0.598 114.958 115.700 -0.240 0.000 2.749 327 S HA 0.157 4.627 4.470 -0.000 0.000 0.246 327 S C 0.844 175.393 174.600 -0.086 0.000 1.023 327 S CA -0.697 57.428 58.200 -0.126 0.000 1.012 327 S CB -0.248 62.873 63.200 -0.132 0.000 0.942 327 S HN 0.371 nan 8.310 nan 0.000 0.531 328 I N -2.335 118.174 120.570 -0.103 0.000 3.856 328 I HA 0.587 4.757 4.170 -0.000 0.000 0.330 328 I C 1.199 177.118 176.117 -0.331 0.000 1.546 328 I CA -0.544 60.585 61.300 -0.286 0.000 1.132 328 I CB -0.053 37.771 38.000 -0.292 0.000 1.157 328 I HN 0.140 nan 8.210 nan 0.000 0.440 329 G N 1.808 110.561 108.800 -0.079 0.000 2.650 329 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.214 329 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.214 329 G C 1.194 175.993 174.900 -0.170 0.000 1.136 329 G CA 0.830 45.852 45.100 -0.130 0.000 0.789 329 G HN 0.638 nan 8.290 nan 0.000 0.536 330 D N 0.773 121.099 120.400 -0.123 0.000 2.178 330 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 330 D C 1.562 177.861 176.300 -0.001 0.000 0.974 330 D CA 1.316 55.291 54.000 -0.043 0.000 0.841 330 D CB -0.605 40.206 40.800 0.018 0.000 0.953 330 D HN 0.651 nan 8.370 nan 0.000 0.478 331 H N -1.297 117.764 119.070 -0.014 0.000 3.078 331 H HA 0.692 5.248 4.556 -0.000 0.000 0.263 331 H C -0.072 175.246 175.328 -0.015 0.000 1.177 331 H CA -0.324 55.716 56.048 -0.013 0.000 1.128 331 H CB 0.474 30.232 29.762 -0.007 0.000 1.623 331 H HN 0.179 nan 8.280 nan 0.000 0.592 332 A N 0.933 123.660 122.820 -0.155 0.000 2.569 332 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 332 A C -1.302 176.229 177.584 -0.088 0.000 1.136 332 A CA -0.624 51.373 52.037 -0.067 0.000 0.710 332 A CB 2.192 21.145 19.000 -0.079 0.000 1.303 332 A HN 0.082 nan 8.150 nan 0.000 0.413 333 V N 1.846 121.740 119.914 -0.035 0.000 2.448 333 V HA 0.436 4.555 4.120 -0.000 0.000 0.295 333 V C -0.817 175.289 176.094 0.021 0.000 1.025 333 V CA -0.470 61.818 62.300 -0.020 0.000 0.859 333 V CB 1.302 33.144 31.823 0.031 0.000 0.988 333 V HN 0.631 nan 8.190 nan 0.000 0.431 334 I N 3.941 124.546 120.570 0.058 0.000 2.377 334 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 334 I C -0.032 176.119 176.117 0.056 0.000 0.987 334 I CA -0.258 61.078 61.300 0.060 0.000 1.185 334 I CB 1.361 39.439 38.000 0.129 0.000 1.341 334 I HN 0.751 nan 8.210 nan 0.000 0.455 335 C N 7.106 126.380 119.300 -0.042 0.000 2.563 335 C HA 0.846 5.305 4.460 -0.000 0.000 0.314 335 C C -0.627 174.218 174.990 -0.241 0.000 1.199 335 C CA -0.161 58.734 59.018 -0.206 0.000 1.564 335 C CB 1.211 28.850 27.740 -0.168 0.000 2.173 335 C HN 0.580 nan 8.230 nan 0.000 0.485 336 V N 5.717 125.432 119.914 -0.331 0.000 2.569 336 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 336 V C 0.077 176.071 176.094 -0.167 0.000 1.044 336 V CA -0.095 62.040 62.300 -0.276 0.000 0.874 336 V CB 1.940 33.502 31.823 -0.434 0.000 1.002 336 V HN 1.058 nan 8.190 nan 0.000 0.424 337 T N 1.776 116.284 114.554 -0.077 0.000 2.831 337 T HA 0.854 5.204 4.350 -0.000 0.000 0.287 337 T C 0.189 174.895 174.700 0.010 0.000 1.070 337 T CA -0.377 61.730 62.100 0.012 0.000 1.010 337 T CB 2.090 70.933 68.868 -0.042 0.000 1.264 337 T HN 0.877 nan 8.240 nan 0.000 0.532 338 G N -0.976 107.810 108.800 -0.024 0.000 2.820 338 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 338 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 338 G C -1.578 173.232 174.900 -0.150 0.000 1.323 338 G CA -0.358 44.682 45.100 -0.100 0.000 1.055 338 G HN 0.790 nan 8.290 nan 0.000 0.520 339 D N -2.162 118.097 120.400 -0.235 0.000 2.671 339 D HA 0.338 4.978 4.640 -0.000 0.000 0.273 339 D C -1.582 174.544 176.300 -0.290 0.000 1.264 339 D CA -0.463 53.438 54.000 -0.165 0.000 0.788 339 D CB 1.955 42.711 40.800 -0.073 0.000 1.324 339 D HN 0.404 nan 8.370 nan 0.000 0.424 340 H N -0.514 118.606 119.070 0.082 0.000 2.679 340 H HA 0.530 5.086 4.556 -0.000 0.000 0.367 340 H C -0.469 174.916 175.328 0.096 0.000 1.162 340 H CA -0.496 55.597 56.048 0.076 0.000 1.181 340 H CB 2.111 31.901 29.762 0.046 0.000 1.693 340 H HN 0.168 nan 8.280 nan 0.000 0.538 353 P HA 0.536 nan 4.420 nan 0.000 0.284 353 P C 0.087 177.339 177.300 -0.080 0.000 1.258 353 P CA -0.564 62.468 63.100 -0.113 0.000 0.824 353 P CB 1.931 33.383 31.700 -0.414 0.000 1.038 354 V N -1.323 118.525 119.914 -0.110 0.000 2.994 354 V HA 0.700 4.820 4.120 -0.000 0.000 0.318 354 V C -2.717 173.292 176.094 -0.143 0.000 1.085 354 V CA -2.965 59.273 62.300 -0.102 0.000 0.998 354 V CB 1.116 32.882 31.823 -0.096 0.000 1.063 354 V HN 0.341 nan 8.190 nan 0.000 0.447 355 P HA 0.634 nan 4.420 nan 0.000 0.281 355 P C -0.921 176.365 177.300 -0.023 0.000 1.249 355 P CA -0.236 62.707 63.100 -0.262 0.000 0.810 355 P CB 1.074 32.306 31.700 -0.781 0.000 1.008 356 I N 1.467 122.092 120.570 0.091 0.000 2.656 356 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 356 I C -1.594 174.593 176.117 0.117 0.000 1.144 356 I CA -1.023 60.337 61.300 0.099 0.000 1.038 356 I CB 2.017 39.982 38.000 -0.058 0.000 1.244 356 I HN 0.067 nan 8.210 nan 0.000 0.420 357 V N 7.580 127.461 119.914 -0.055 0.000 2.709 357 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 357 V C -1.551 174.363 176.094 -0.301 0.000 1.062 357 V CA -0.329 61.929 62.300 -0.071 0.000 0.901 357 V CB 1.944 33.733 31.823 -0.057 0.000 1.003 357 V HN 0.566 nan 8.190 nan 0.000 0.425 358 F N 7.153 127.155 119.950 0.086 0.000 2.449 358 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 358 F C -0.580 175.303 175.800 0.139 0.000 1.127 358 F CA -0.500 57.551 58.000 0.084 0.000 0.975 358 F CB 1.556 40.591 39.000 0.058 0.000 1.146 358 F HN 0.598 nan 8.300 nan 0.000 0.444 359 Y N 2.435 122.831 120.300 0.160 0.000 2.462 359 Y HA 0.719 5.269 4.550 -0.000 0.000 0.346 359 Y C -0.443 175.519 175.900 0.103 0.000 0.976 359 Y CA -0.566 57.607 58.100 0.122 0.000 1.044 359 Y CB 2.149 40.680 38.460 0.119 0.000 1.230 359 Y HN 0.669 nan 8.280 nan 0.000 0.455 360 T N 2.888 116.845 114.554 -0.994 0.000 2.665 360 T HA 0.253 4.603 4.350 -0.000 0.000 0.303 360 T C -1.866 172.288 174.700 -0.910 0.000 1.334 360 T CA -0.738 60.784 62.100 -0.963 0.000 1.011 360 T CB 1.059 69.719 68.868 -0.347 0.000 1.573 360 T HN 0.647 nan 8.240 nan 0.000 0.492 361 D N 0.422 120.561 120.400 -0.434 0.000 2.390 361 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 361 D C 0.990 177.232 176.300 -0.098 0.000 1.144 361 D CA 1.736 55.632 54.000 -0.173 0.000 0.880 361 D CB 0.498 41.257 40.800 -0.070 0.000 1.182 361 D HN 1.003 nan 8.370 nan 0.000 0.451 362 G N 1.745 110.529 108.800 -0.026 0.000 2.338 362 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.296 362 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.296 362 G C 0.469 175.360 174.900 -0.014 0.000 1.040 362 G CA 0.383 45.480 45.100 -0.005 0.000 1.004 362 G HN 0.603 nan 8.290 nan 0.000 0.509 366 D N 3.118 123.503 120.400 -0.025 0.000 2.325 366 D HA 0.200 4.840 4.640 -0.000 0.000 0.234 366 D C 1.282 177.530 176.300 -0.087 0.000 1.122 366 D CA 0.920 54.899 54.000 -0.035 0.000 0.850 366 D CB -0.198 40.596 40.800 -0.009 0.000 0.921 366 D HN 0.941 nan 8.370 nan 0.000 0.513 367 G N -0.747 107.957 108.800 -0.160 0.000 2.258 367 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.233 367 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.233 367 G C 0.250 174.785 174.900 -0.608 0.000 1.006 367 G CA 0.035 44.960 45.100 -0.292 0.000 0.620 367 G HN 0.384 nan 8.290 nan 0.000 0.511 368 V N 0.924 120.607 119.914 -0.386 0.000 2.740 368 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 368 V C 1.286 177.103 176.094 -0.461 0.000 1.054 368 V CA 1.211 63.306 62.300 -0.341 0.000 1.106 368 V CB 1.153 32.902 31.823 -0.123 0.000 0.957 368 V HN 0.498 nan 8.190 nan 0.000 0.486 369 H N 2.689 121.739 119.070 -0.033 0.000 3.058 369 H HA 0.457 5.013 4.556 -0.000 0.000 0.258 369 H C -0.239 175.072 175.328 -0.028 0.000 1.015 369 H CA -0.259 55.753 56.048 -0.060 0.000 1.210 369 H CB 0.465 30.187 29.762 -0.067 0.000 1.481 369 H HN 0.404 nan 8.280 nan 0.000 0.492 370 L N 0.201 121.481 121.223 0.095 0.000 2.342 370 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 370 L C -1.153 175.789 176.870 0.121 0.000 1.008 370 L CA -1.123 53.773 54.840 0.094 0.000 0.818 370 L CB 1.963 44.064 42.059 0.070 0.000 1.296 370 L HN 0.005 nan 8.230 nan 0.000 0.427 371 F N 3.038 122.975 119.950 -0.021 0.000 2.335 371 F HA 0.424 4.951 4.527 -0.000 0.000 0.365 371 F C -0.391 175.395 175.800 -0.024 0.000 1.122 371 F CA -0.306 57.675 58.000 -0.030 0.000 1.151 371 F CB 0.053 39.028 39.000 -0.041 0.000 1.282 371 F HN 0.666 nan 8.300 nan 0.000 0.513 372 D N 2.170 122.335 120.400 -0.392 0.000 2.725 372 D HA 0.126 4.766 4.640 -0.000 0.000 0.292 372 D C -0.074 176.023 176.300 -0.339 0.000 1.288 372 D CA -0.713 53.066 54.000 -0.368 0.000 0.784 372 D CB 0.443 41.162 40.800 -0.134 0.000 1.308 372 D HN 0.230 nan 8.370 nan 0.000 0.429 373 E N 0.118 120.172 120.200 -0.244 0.000 2.418 373 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 373 E C 1.206 177.739 176.600 -0.113 0.000 1.026 373 E CA 0.472 56.763 56.400 -0.182 0.000 0.862 373 E CB 0.109 29.739 29.700 -0.117 0.000 0.799 373 E HN 0.559 nan 8.360 nan 0.000 0.518 374 L N 1.214 122.382 121.223 -0.091 0.000 2.265 374 L HA -0.033 4.307 4.340 -0.000 0.000 0.195 374 L C 2.248 179.088 176.870 -0.050 0.000 1.083 374 L CA 1.170 55.978 54.840 -0.053 0.000 0.798 374 L CB -0.001 42.040 42.059 -0.029 0.000 0.989 374 L HN 0.023 nan 8.230 nan 0.000 0.472 375 S N -1.888 113.779 115.700 -0.054 0.000 2.489 375 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 375 S C 1.779 176.351 174.600 -0.047 0.000 0.995 375 S CA 0.780 58.959 58.200 -0.035 0.000 0.934 375 S CB -0.072 63.122 63.200 -0.011 0.000 0.771 375 S HN 0.291 nan 8.310 nan 0.000 0.522 376 S N 1.811 117.461 115.700 -0.083 0.000 2.515 376 S HA 0.234 4.704 4.470 -0.000 0.000 0.231 376 S C 2.026 176.600 174.600 -0.044 0.000 0.987 376 S CA 0.596 58.751 58.200 -0.074 0.000 0.936 376 S CB -0.321 62.784 63.200 -0.158 0.000 0.766 376 S HN 0.708 nan 8.310 nan 0.000 0.528 377 A N 0.905 123.700 122.820 -0.042 0.000 2.119 377 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 377 A C 2.125 179.706 177.584 -0.005 0.000 1.153 377 A CA 1.070 53.097 52.037 -0.016 0.000 0.692 377 A CB -0.401 18.591 19.000 -0.013 0.000 0.799 377 A HN 0.400 nan 8.150 nan 0.000 0.458 378 S N -0.210 115.482 115.700 -0.014 0.000 2.489 378 S HA 0.170 4.640 4.470 -0.000 0.000 0.228 378 S C 1.346 175.937 174.600 -0.014 0.000 0.995 378 S CA 0.285 58.477 58.200 -0.014 0.000 0.934 378 S CB -0.255 62.931 63.200 -0.024 0.000 0.771 378 S HN 0.757 nan 8.310 nan 0.000 0.522 379 G N 1.409 110.203 108.800 -0.009 0.000 2.716 379 G HA2 0.205 4.164 3.960 -0.000 0.000 0.251 379 G HA3 0.205 4.164 3.960 -0.000 0.000 0.251 379 G C 0.942 175.855 174.900 0.022 0.000 1.224 379 G CA 0.116 45.219 45.100 0.005 0.000 0.891 379 G HN 0.388 nan 8.290 nan 0.000 0.561 380 S N -0.684 115.034 115.700 0.030 0.000 2.387 380 S HA 0.012 4.482 4.470 -0.000 0.000 0.226 380 S C 0.935 175.567 174.600 0.052 0.000 1.026 380 S CA 0.114 58.334 58.200 0.033 0.000 0.972 380 S CB -0.171 63.045 63.200 0.026 0.000 0.814 380 S HN 0.202 nan 8.310 nan 0.000 0.477 381 L N 2.986 124.257 121.223 0.079 0.000 2.410 381 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 381 L C 0.290 177.228 176.870 0.112 0.000 1.144 381 L CA 0.515 55.419 54.840 0.106 0.000 0.863 381 L CB 0.016 42.178 42.059 0.171 0.000 1.140 381 L HN 0.159 nan 8.230 nan 0.000 0.463 382 R N 5.880 126.450 120.500 0.117 0.000 2.545 382 R HA 0.566 4.906 4.340 -0.000 0.000 0.289 382 R C -0.741 175.661 176.300 0.170 0.000 1.327 382 R CA -0.377 55.815 56.100 0.154 0.000 1.040 382 R CB 1.269 31.644 30.300 0.125 0.000 1.176 382 R HN 0.743 nan 8.270 nan 0.000 0.518 383 I N -2.318 118.386 120.570 0.223 0.000 3.354 383 I HA 0.709 4.879 4.170 -0.000 0.000 0.316 383 I C -0.025 176.242 176.117 0.250 0.000 1.182 383 I CA -0.866 60.558 61.300 0.207 0.000 0.942 383 I CB 2.583 40.699 38.000 0.193 0.000 1.299 383 I HN 0.262 nan 8.210 nan 0.000 0.473 384 T N -1.358 113.329 114.554 0.222 0.000 2.927 384 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 384 T C 1.001 175.832 174.700 0.219 0.000 1.040 384 T CA 0.063 62.296 62.100 0.223 0.000 1.010 384 T CB 1.469 70.454 68.868 0.195 0.000 1.177 384 T HN 1.007 nan 8.240 nan 0.000 0.546 385 S N 0.227 116.046 115.700 0.199 0.000 2.442 385 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 385 S C 1.745 176.455 174.600 0.182 0.000 1.007 385 S CA 1.121 59.427 58.200 0.176 0.000 0.965 385 S CB -1.222 62.070 63.200 0.154 0.000 0.773 385 S HN 0.778 nan 8.310 nan 0.000 0.504 386 Y N 3.112 123.474 120.300 0.104 0.000 2.181 386 Y HA -0.078 4.471 4.550 -0.000 0.000 0.288 386 Y C 1.993 177.937 175.900 0.074 0.000 1.146 386 Y CA 1.935 60.085 58.100 0.083 0.000 1.164 386 Y CB -0.515 37.983 38.460 0.064 0.000 0.982 386 Y HN 0.254 nan 8.280 nan 0.000 0.515 387 N N 0.439 119.287 118.700 0.247 0.000 2.512 387 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 387 N C 0.534 176.071 175.510 0.044 0.000 1.073 387 N CA 0.621 53.775 53.050 0.172 0.000 0.911 387 N CB -0.178 38.437 38.487 0.214 0.000 0.964 387 N HN 0.134 nan 8.380 nan 0.000 0.447 391 I N 2.309 122.788 120.570 -0.151 0.000 2.264 391 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 391 I C 1.533 177.499 176.117 -0.252 0.000 1.111 391 I CA 1.075 62.189 61.300 -0.311 0.000 1.382 391 I CB -0.225 37.372 38.000 -0.671 0.000 1.060 391 I HN -0.044 nan 8.210 nan 0.000 0.418 395 L N -1.661 119.535 121.223 -0.044 0.000 3.927 395 L HA 0.473 4.813 4.340 -0.000 0.000 0.374 395 L C 0.691 177.543 176.870 -0.030 0.000 1.168 395 L CA 0.578 55.388 54.840 -0.050 0.000 1.318 395 L CB 0.743 42.756 42.059 -0.077 0.000 1.640 395 L HN 0.198 nan 8.230 nan 0.000 0.634 396 A N 0.044 122.858 122.820 -0.011 0.000 2.348 396 A HA 0.681 5.000 4.320 -0.000 0.000 0.224 396 A C 1.014 178.599 177.584 0.002 0.000 1.227 396 A CA 0.505 52.544 52.037 0.003 0.000 0.885 396 A CB -0.117 18.902 19.000 0.031 0.000 0.933 396 A HN 0.601 nan 8.150 nan 0.000 0.506 397 G N 0.000 108.796 108.800 -0.007 0.000 5.446 397 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 397 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 397 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925