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 2qb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFENITAAPX XXXXXXXDLF RADXXXXKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSXNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAIR ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.289 0.000 0.988 1 M CB 0.000 32.273 32.600 -0.545 0.000 1.302 2 F N 1.870 121.818 119.950 -0.003 0.000 2.704 2 F HA 0.294 4.838 4.527 0.029 0.000 0.304 2 F C 2.172 177.970 175.800 -0.004 0.000 1.094 2 F CA 0.476 58.474 58.000 -0.003 0.000 1.275 2 F CB -0.378 38.620 39.000 -0.003 0.000 1.073 2 F HN 0.252 nan 8.300 nan 0.000 0.586 3 E N 0.120 120.401 120.200 0.135 0.000 2.265 3 E HA -0.186 4.181 4.350 0.028 0.000 0.196 3 E C 0.363 177.003 176.600 0.066 0.000 0.996 3 E CA 1.243 57.693 56.400 0.082 0.000 0.832 3 E CB -0.449 29.272 29.700 0.035 0.000 0.756 3 E HN 0.299 nan 8.360 nan 0.000 0.491 4 N N 0.585 119.326 118.700 0.068 0.000 2.214 4 N HA 0.232 4.989 4.740 0.028 0.000 0.214 4 N C 0.160 175.698 175.510 0.046 0.000 1.132 4 N CA -0.125 52.952 53.050 0.046 0.000 0.856 4 N CB 0.722 39.228 38.487 0.033 0.000 1.020 4 N HN 0.198 nan 8.380 nan 0.000 0.509 5 I N 1.865 122.474 120.570 0.064 0.000 2.648 5 I HA -0.048 4.139 4.170 0.028 0.000 0.284 5 I C 0.881 177.008 176.117 0.018 0.000 1.153 5 I CA 0.107 61.432 61.300 0.042 0.000 1.426 5 I CB 0.506 38.529 38.000 0.038 0.000 1.381 5 I HN 0.031 nan 8.210 nan 0.000 0.571 6 T N 3.586 118.144 114.554 0.007 0.000 2.869 6 T HA 0.565 4.932 4.350 0.028 0.000 0.295 6 T C 0.206 174.898 174.700 -0.012 0.000 0.987 6 T CA -1.050 61.048 62.100 -0.002 0.000 1.109 6 T CB 1.376 70.242 68.868 -0.004 0.000 0.932 6 T HN 0.676 nan 8.240 nan 0.000 0.518 7 A N 2.599 125.411 122.820 -0.014 0.000 2.531 7 A HA 0.559 4.895 4.320 0.028 0.000 0.236 7 A C 1.042 178.611 177.584 -0.026 0.000 1.062 7 A CA -0.263 51.762 52.037 -0.021 0.000 0.760 7 A CB -0.750 18.240 19.000 -0.017 0.000 0.995 7 A HN 1.522 nan 8.150 nan 0.000 0.501 8 A N 3.763 126.563 122.820 -0.033 0.000 2.483 8 A HA 0.494 4.831 4.320 0.028 0.000 0.238 8 A C -1.077 176.487 177.584 -0.033 0.000 1.070 8 A CA -0.727 51.288 52.037 -0.037 0.000 0.770 8 A CB -1.034 17.940 19.000 -0.045 0.000 1.008 8 A HN 0.827 nan 8.150 nan 0.000 0.497 19 L N 0.816 122.102 121.223 0.104 0.000 2.141 19 L HA -0.007 4.350 4.340 0.028 0.000 0.209 19 L C 2.289 179.213 176.870 0.090 0.000 1.094 19 L CA 0.945 55.874 54.840 0.149 0.000 0.763 19 L CB -0.248 41.972 42.059 0.269 0.000 0.908 19 L HN 0.030 nan 8.230 nan 0.000 0.437 20 F N 1.022 120.847 119.950 -0.210 0.000 2.102 20 F HA -0.215 4.328 4.527 0.027 0.000 0.298 20 F C 2.593 178.218 175.800 -0.292 0.000 1.105 20 F CA 1.505 59.138 58.000 -0.613 0.000 1.239 20 F CB -0.201 38.364 39.000 -0.724 0.000 0.991 20 F HN -0.133 nan 8.300 nan 0.000 0.474 21 R N 0.826 121.163 120.500 -0.271 0.000 2.091 21 R HA -0.022 4.335 4.340 0.028 0.000 0.238 21 R C 1.374 177.534 176.300 -0.234 0.000 1.136 21 R CA 0.862 56.806 56.100 -0.261 0.000 0.959 21 R CB -1.088 29.166 30.300 -0.078 0.000 0.856 21 R HN 0.322 nan 8.270 nan 0.000 0.437 22 A N 0.830 123.565 122.820 -0.141 0.000 2.327 22 A HA 0.453 4.790 4.320 0.028 0.000 0.255 22 A C 0.108 177.630 177.584 -0.103 0.000 1.099 22 A CA 0.453 52.436 52.037 -0.091 0.000 0.801 22 A CB -0.070 18.911 19.000 -0.031 0.000 1.062 22 A HN 0.467 nan 8.150 nan 0.000 0.496 29 I N 1.290 122.136 120.570 0.461 0.000 2.607 29 I HA 0.278 4.465 4.170 0.028 0.000 0.290 29 I C -1.315 174.824 176.117 0.037 0.000 1.129 29 I CA -0.929 60.520 61.300 0.247 0.000 1.042 29 I CB 2.281 40.366 38.000 0.142 0.000 1.242 29 I HN 0.600 nan 8.210 nan 0.000 0.421 30 N N 6.385 124.855 118.700 -0.383 0.000 2.546 30 N HA 0.411 5.168 4.740 0.028 0.000 0.238 30 N C -0.159 175.186 175.510 -0.276 0.000 0.984 30 N CA -0.279 52.390 53.050 -0.634 0.000 0.935 30 N CB 0.963 38.587 38.487 -1.438 0.000 1.122 30 N HN 0.592 nan 8.380 nan 0.000 0.510 31 L N 1.506 122.660 121.223 -0.116 0.000 2.685 31 L HA 0.340 4.696 4.340 0.028 0.000 0.233 31 L C 1.712 178.577 176.870 -0.009 0.000 1.173 31 L CA -0.163 54.639 54.840 -0.063 0.000 0.961 31 L CB 0.349 42.384 42.059 -0.041 0.000 1.217 31 L HN 0.486 nan 8.230 nan 0.000 0.478 32 G N 0.057 108.836 108.800 -0.035 0.000 3.042 32 G HA2 0.196 4.173 3.960 0.028 0.000 0.212 32 G HA3 0.196 4.173 3.960 0.028 0.000 0.212 32 G C 0.303 175.232 174.900 0.048 0.000 1.166 32 G CA 0.170 45.280 45.100 0.017 0.000 0.767 32 G HN 0.252 nan 8.290 nan 0.000 0.546 33 I N -1.568 119.062 120.570 0.099 0.000 2.969 33 I HA 0.578 4.765 4.170 0.028 0.000 0.307 33 I C 0.484 176.832 176.117 0.386 0.000 1.149 33 I CA -1.312 60.089 61.300 0.167 0.000 1.008 33 I CB 2.148 40.183 38.000 0.058 0.000 1.232 33 I HN -0.094 nan 8.210 nan 0.000 0.435 34 G N 5.168 114.325 108.800 0.596 0.000 3.574 34 G HA2 0.394 4.371 3.960 0.028 0.000 0.262 34 G HA3 0.394 4.371 3.960 0.028 0.000 0.262 34 G C -0.339 174.696 174.900 0.224 0.000 1.231 34 G CA 0.091 45.638 45.100 0.746 0.000 1.608 34 G HN 0.512 nan 8.290 nan 0.000 0.628 35 V N -1.586 118.366 119.914 0.063 0.000 2.513 35 V HA 0.676 4.813 4.120 0.028 0.000 0.299 35 V C -0.559 175.541 176.094 0.010 0.000 1.035 35 V CA -1.916 60.360 62.300 -0.041 0.000 0.889 35 V CB 1.372 32.976 31.823 -0.365 0.000 0.988 35 V HN 0.271 nan 8.190 nan 0.000 0.440 36 Y N 4.338 124.679 120.300 0.069 0.000 2.411 36 Y HA 0.517 5.083 4.550 0.027 0.000 0.333 36 Y C 0.360 176.288 175.900 0.047 0.000 1.186 36 Y CA 0.249 58.393 58.100 0.074 0.000 1.381 36 Y CB 0.789 39.386 38.460 0.228 0.000 1.273 36 Y HN 0.789 nan 8.280 nan 0.000 0.546 37 K N 4.838 124.738 120.400 -0.834 0.000 2.371 37 K HA 0.206 4.543 4.320 0.028 0.000 0.251 37 K C -1.028 175.023 176.600 -0.916 0.000 0.934 37 K CA -1.060 54.868 56.287 -0.599 0.000 0.798 37 K CB 1.359 33.667 32.500 -0.320 0.000 1.204 37 K HN 0.777 nan 8.250 nan 0.000 0.427 38 D N 0.291 120.476 120.400 -0.357 0.000 2.440 38 D HA -0.057 4.600 4.640 0.028 0.000 0.269 38 D C 0.837 177.075 176.300 -0.104 0.000 1.249 38 D CA -0.234 53.696 54.000 -0.116 0.000 1.055 38 D CB 0.477 41.351 40.800 0.123 0.000 1.104 38 D HN 0.619 nan 8.370 nan 0.000 0.561 39 E N -1.622 118.566 120.200 -0.019 0.000 2.204 39 E HA -0.182 4.185 4.350 0.028 0.000 0.195 39 E C 1.324 177.912 176.600 -0.020 0.000 0.990 39 E CA 1.496 57.885 56.400 -0.019 0.000 0.821 39 E CB -0.109 29.597 29.700 0.009 0.000 0.750 39 E HN 0.617 nan 8.360 nan 0.000 0.477 40 T N -3.670 110.877 114.554 -0.011 0.000 3.107 40 T HA 0.249 4.616 4.350 0.028 0.000 0.249 40 T C 1.303 175.995 174.700 -0.014 0.000 1.096 40 T CA 0.470 62.568 62.100 -0.004 0.000 1.012 40 T CB 0.537 69.411 68.868 0.011 0.000 0.977 40 T HN 0.276 nan 8.240 nan 0.000 0.527 41 G N 1.274 110.048 108.800 -0.043 0.000 2.141 41 G HA2 -0.208 3.769 3.960 0.028 0.000 0.242 41 G HA3 -0.208 3.769 3.960 0.028 0.000 0.242 41 G C -0.127 174.747 174.900 -0.042 0.000 0.982 41 G CA 0.115 45.183 45.100 -0.054 0.000 0.662 41 G HN 0.688 nan 8.290 nan 0.000 0.527 42 K N -0.223 120.161 120.400 -0.026 0.000 2.185 42 K HA 0.667 5.004 4.320 0.028 0.000 0.240 42 K C -0.523 176.089 176.600 0.020 0.000 0.983 42 K CA -0.578 55.711 56.287 0.004 0.000 0.873 42 K CB 1.513 34.032 32.500 0.031 0.000 1.118 42 K HN 0.017 nan 8.250 nan 0.000 0.441 43 T N 3.726 118.312 114.554 0.053 0.000 3.154 43 T HA 0.229 4.596 4.350 0.028 0.000 0.381 43 T C -2.153 172.647 174.700 0.167 0.000 1.368 43 T CA -1.288 60.888 62.100 0.127 0.000 1.155 43 T CB 0.479 69.382 68.868 0.059 0.000 1.120 43 T HN 0.448 nan 8.240 nan 0.000 0.570 44 P HA 0.351 nan 4.420 nan 0.000 0.274 44 P C -0.303 177.106 177.300 0.182 0.000 1.256 44 P CA -0.487 62.706 63.100 0.155 0.000 0.795 44 P CB 0.802 32.586 31.700 0.139 0.000 1.038 45 V N 1.683 121.687 119.914 0.149 0.000 2.555 45 V HA -0.005 4.132 4.120 0.028 0.000 0.286 45 V C 0.976 177.153 176.094 0.139 0.000 1.044 45 V CA -0.402 61.989 62.300 0.153 0.000 1.026 45 V CB 0.140 32.040 31.823 0.128 0.000 0.981 45 V HN 0.357 nan 8.190 nan 0.000 0.480 46 L N 4.545 125.857 121.223 0.149 0.000 2.485 46 L HA 0.068 4.425 4.340 0.028 0.000 0.275 46 L C 1.771 178.707 176.870 0.109 0.000 1.207 46 L CA 0.999 55.914 54.840 0.126 0.000 0.855 46 L CB 0.332 42.481 42.059 0.151 0.000 1.114 46 L HN 0.803 nan 8.230 nan 0.000 0.485 47 T N -0.010 114.595 114.554 0.085 0.000 2.746 47 T HA -0.190 4.177 4.350 0.028 0.000 0.267 47 T C 1.909 176.657 174.700 0.081 0.000 1.039 47 T CA 1.704 63.848 62.100 0.073 0.000 1.142 47 T CB -0.149 68.750 68.868 0.052 0.000 0.866 47 T HN 0.870 nan 8.240 nan 0.000 0.444 48 S N 1.368 117.127 115.700 0.098 0.000 2.374 48 S HA -0.130 4.357 4.470 0.028 0.000 0.227 48 S C 2.148 176.811 174.600 0.104 0.000 1.037 48 S CA 1.268 59.535 58.200 0.112 0.000 1.024 48 S CB -1.037 62.271 63.200 0.181 0.000 0.861 48 S HN 0.319 nan 8.310 nan 0.000 0.456 49 V N 2.280 122.270 119.914 0.127 0.000 2.307 49 V HA -0.117 4.019 4.120 0.028 0.000 0.245 49 V C 2.866 179.010 176.094 0.084 0.000 1.045 49 V CA 1.780 64.143 62.300 0.105 0.000 1.024 49 V CB -0.627 31.280 31.823 0.139 0.000 0.651 49 V HN 0.389 nan 8.190 nan 0.000 0.449 50 K N 0.471 120.925 120.400 0.091 0.000 2.063 50 K HA -0.188 4.149 4.320 0.028 0.000 0.208 50 K C 2.144 178.790 176.600 0.077 0.000 1.048 50 K CA 1.531 57.869 56.287 0.085 0.000 0.928 50 K CB -0.389 32.157 32.500 0.077 0.000 0.713 50 K HN 0.457 nan 8.250 nan 0.000 0.442 51 K N 0.263 120.704 120.400 0.070 0.000 2.057 51 K HA -0.076 4.261 4.320 0.028 0.000 0.207 51 K C 2.201 178.849 176.600 0.079 0.000 1.049 51 K CA 1.242 57.569 56.287 0.066 0.000 0.931 51 K CB -0.149 32.380 32.500 0.049 0.000 0.714 51 K HN 0.112 nan 8.250 nan 0.000 0.440 52 A N 1.650 124.504 122.820 0.056 0.000 1.902 52 A HA -0.202 4.135 4.320 0.028 0.000 0.217 52 A C 1.882 179.515 177.584 0.082 0.000 1.181 52 A CA 1.461 53.528 52.037 0.049 0.000 0.623 52 A CB -0.365 18.624 19.000 -0.019 0.000 0.818 52 A HN 0.288 nan 8.150 nan 0.000 0.443 53 E N -0.769 119.470 120.200 0.064 0.000 2.110 53 E HA -0.251 4.116 4.350 0.028 0.000 0.193 53 E C 2.229 178.897 176.600 0.113 0.000 0.988 53 E CA 1.257 57.718 56.400 0.103 0.000 0.804 53 E CB -0.144 29.650 29.700 0.157 0.000 0.745 53 E HN 0.817 nan 8.360 nan 0.000 0.458 54 Q N 0.056 119.919 119.800 0.104 0.000 2.079 54 Q HA -0.224 4.133 4.340 0.028 0.000 0.200 54 Q C 2.027 178.084 176.000 0.094 0.000 0.974 54 Q CA 1.281 57.136 55.803 0.087 0.000 0.840 54 Q CB -0.169 28.617 28.738 0.081 0.000 0.898 54 Q HN 0.331 nan 8.270 nan 0.000 0.430 55 Y N 0.980 121.284 120.300 0.007 0.000 2.128 55 Y HA -0.244 4.321 4.550 0.025 0.000 0.284 55 Y C 1.802 177.699 175.900 -0.004 0.000 1.154 55 Y CA 1.759 59.857 58.100 -0.002 0.000 1.149 55 Y CB -0.228 38.225 38.460 -0.012 0.000 0.976 55 Y HN 0.114 nan 8.280 nan 0.000 0.505 56 L N -0.807 120.438 121.223 0.036 0.000 2.046 56 L HA -0.216 4.141 4.340 0.028 0.000 0.208 56 L C 2.421 179.249 176.870 -0.070 0.000 1.077 56 L CA 1.177 55.993 54.840 -0.040 0.000 0.747 56 L CB -0.789 41.291 42.059 0.034 0.000 0.896 56 L HN 0.326 nan 8.230 nan 0.000 0.432 57 L N 0.132 121.343 121.223 -0.020 0.000 2.046 57 L HA -0.208 4.149 4.340 0.028 0.000 0.208 57 L C 2.320 179.145 176.870 -0.075 0.000 1.077 57 L CA 1.809 56.634 54.840 -0.025 0.000 0.747 57 L CB -0.451 41.610 42.059 0.003 0.000 0.896 57 L HN 0.209 nan 8.230 nan 0.000 0.432 58 E N -1.016 119.112 120.200 -0.118 0.000 2.208 58 E HA -0.104 4.263 4.350 0.028 0.000 0.193 58 E C 1.442 177.919 176.600 -0.205 0.000 0.988 58 E CA 0.938 57.250 56.400 -0.146 0.000 0.828 58 E CB 0.016 29.630 29.700 -0.143 0.000 0.763 58 E HN 0.591 nan 8.360 nan 0.000 0.478 59 N N 0.395 118.913 118.700 -0.303 0.000 2.397 59 N HA -0.031 4.726 4.740 0.028 0.000 0.190 59 N C 0.056 175.454 175.510 -0.186 0.000 1.099 59 N CA 0.028 52.883 53.050 -0.325 0.000 0.876 59 N CB 0.639 38.743 38.487 -0.640 0.000 1.143 59 N HN 0.087 nan 8.380 nan 0.000 0.468 60 E N 1.616 121.729 120.200 -0.145 0.000 2.417 60 E HA -0.013 4.354 4.350 0.028 0.000 0.261 60 E C 0.603 177.163 176.600 -0.067 0.000 1.000 60 E CA 0.380 56.730 56.400 -0.083 0.000 0.919 60 E CB 0.592 30.260 29.700 -0.053 0.000 0.955 60 E HN 0.189 nan 8.360 nan 0.000 0.455 61 T N 0.259 114.781 114.554 -0.053 0.000 3.040 61 T HA 0.164 4.531 4.350 0.028 0.000 0.266 61 T C 0.376 175.053 174.700 -0.039 0.000 1.005 61 T CA -0.069 62.005 62.100 -0.044 0.000 0.906 61 T CB 0.694 69.539 68.868 -0.039 0.000 1.082 61 T HN 0.316 nan 8.240 nan 0.000 0.531 62 T N 0.367 114.897 114.554 -0.040 0.000 2.840 62 T HA 0.452 4.819 4.350 0.028 0.000 0.317 62 T C -1.116 173.551 174.700 -0.054 0.000 1.401 62 T CA -0.731 61.342 62.100 -0.045 0.000 1.028 62 T CB 1.602 70.447 68.868 -0.038 0.000 1.317 62 T HN -0.168 nan 8.240 nan 0.000 0.495 63 K N 2.287 122.642 120.400 -0.075 0.000 2.498 63 K HA 0.242 4.579 4.320 0.028 0.000 0.207 63 K C 0.404 176.914 176.600 -0.150 0.000 1.033 63 K CA -0.462 55.767 56.287 -0.098 0.000 1.138 63 K CB -0.324 32.110 32.500 -0.111 0.000 0.860 63 K HN 0.410 nan 8.250 nan 0.000 0.490 64 N N 1.231 119.862 118.700 -0.115 0.000 2.353 64 N HA -0.115 4.642 4.740 0.028 0.000 0.248 64 N C -0.489 174.977 175.510 -0.074 0.000 1.240 64 N CA 0.297 53.273 53.050 -0.123 0.000 0.862 64 N CB 0.188 38.657 38.487 -0.030 0.000 1.086 64 N HN -0.028 nan 8.380 nan 0.000 0.453 65 Y N 1.769 122.069 120.300 -0.000 0.000 2.903 65 Y HA -0.064 4.506 4.550 0.032 0.000 0.338 65 Y C 0.976 176.877 175.900 0.001 0.000 1.265 65 Y CA 0.313 58.415 58.100 0.002 0.000 1.532 65 Y CB 0.161 38.624 38.460 0.004 0.000 1.293 65 Y HN 0.285 nan 8.280 nan 0.000 0.609 66 L N 2.414 123.745 121.223 0.180 0.000 2.472 66 L HA 0.310 4.667 4.340 0.028 0.000 0.260 66 L C 1.294 178.226 176.870 0.102 0.000 1.209 66 L CA -0.367 54.535 54.840 0.104 0.000 0.817 66 L CB 0.070 42.165 42.059 0.060 0.000 1.106 66 L HN 0.816 nan 8.230 nan 0.000 0.479 67 G N 0.225 109.066 108.800 0.068 0.000 2.699 67 G HA2 0.177 4.153 3.960 0.028 0.000 0.246 67 G HA3 0.177 4.153 3.960 0.028 0.000 0.246 67 G C 0.946 175.869 174.900 0.039 0.000 1.219 67 G CA -0.452 44.677 45.100 0.048 0.000 0.866 67 G HN 0.676 nan 8.290 nan 0.000 0.572 68 I N 0.239 120.812 120.570 0.003 0.000 2.264 68 I HA -0.160 4.027 4.170 0.028 0.000 0.248 68 I C 1.982 178.107 176.117 0.014 0.000 1.111 68 I CA 1.630 62.911 61.300 -0.031 0.000 1.382 68 I CB -0.093 37.846 38.000 -0.102 0.000 1.060 68 I HN 0.579 nan 8.210 nan 0.000 0.418 69 D N 0.303 120.740 120.400 0.061 0.000 2.328 69 D HA 0.200 4.857 4.640 0.028 0.000 0.221 69 D C 1.059 177.450 176.300 0.152 0.000 1.072 69 D CA 0.703 54.797 54.000 0.156 0.000 0.850 69 D CB -0.194 40.805 40.800 0.332 0.000 0.922 69 D HN 0.365 nan 8.370 nan 0.000 0.516 70 G N 0.678 109.533 108.800 0.092 0.000 2.568 70 G HA2 -0.229 3.748 3.960 0.028 0.000 0.222 70 G HA3 -0.229 3.748 3.960 0.028 0.000 0.222 70 G C -0.498 174.429 174.900 0.045 0.000 1.321 70 G CA -0.349 44.772 45.100 0.035 0.000 0.893 70 G HN 0.302 nan 8.290 nan 0.000 0.569 71 I N 2.764 123.336 120.570 0.003 0.000 2.452 71 I HA 0.190 4.377 4.170 0.028 0.000 0.287 71 I C -0.953 175.231 176.117 0.111 0.000 1.079 71 I CA -1.550 59.773 61.300 0.038 0.000 1.387 71 I CB 1.649 39.648 38.000 -0.001 0.000 1.404 71 I HN 0.295 nan 8.210 nan 0.000 0.522 72 P HA -0.233 nan 4.420 nan 0.000 0.215 72 P C 1.425 178.765 177.300 0.066 0.000 1.157 72 P CA 1.104 64.249 63.100 0.075 0.000 0.874 72 P CB 0.281 32.010 31.700 0.048 0.000 0.790 73 E N -1.164 119.066 120.200 0.051 0.000 2.110 73 E HA -0.204 4.163 4.350 0.028 0.000 0.193 73 E C 1.744 178.353 176.600 0.015 0.000 0.988 73 E CA 1.001 57.410 56.400 0.017 0.000 0.804 73 E CB -1.130 28.570 29.700 0.001 0.000 0.745 73 E HN 0.154 nan 8.360 nan 0.000 0.458 74 F N 0.130 120.019 119.950 -0.102 0.000 2.126 74 F HA -0.045 4.498 4.527 0.027 0.000 0.299 74 F C 2.023 177.774 175.800 -0.083 0.000 1.096 74 F CA 2.095 60.011 58.000 -0.140 0.000 1.255 74 F CB -0.701 38.217 39.000 -0.137 0.000 0.997 74 F HN 0.120 nan 8.300 nan 0.000 0.479 75 G N 0.173 109.040 108.800 0.112 0.000 2.418 75 G HA2 -0.219 3.758 3.960 0.028 0.000 0.217 75 G HA3 -0.219 3.758 3.960 0.028 0.000 0.217 75 G C 1.826 176.677 174.900 -0.082 0.000 1.158 75 G CA 0.674 45.788 45.100 0.024 0.000 0.771 75 G HN 0.306 nan 8.290 nan 0.000 0.545 76 R N -0.525 119.939 120.500 -0.061 0.000 2.073 76 R HA -0.059 4.298 4.340 0.028 0.000 0.234 76 R C 2.713 178.948 176.300 -0.109 0.000 1.134 76 R CA 1.422 57.482 56.100 -0.066 0.000 0.952 76 R CB -0.767 29.507 30.300 -0.044 0.000 0.850 76 R HN 0.382 nan 8.270 nan 0.000 0.433 77 C N -0.095 119.108 119.300 -0.162 0.000 2.425 77 C HA -0.071 4.406 4.460 0.028 0.000 0.277 77 C C 2.731 177.582 174.990 -0.232 0.000 1.280 77 C CA 0.950 59.851 59.018 -0.194 0.000 1.744 77 C CB -0.821 26.768 27.740 -0.252 0.000 1.989 77 C HN 0.547 nan 8.230 nan 0.000 0.491 78 T N 0.616 114.972 114.554 -0.330 0.000 2.708 78 T HA -0.211 4.156 4.350 0.028 0.000 0.266 78 T C 1.843 176.390 174.700 -0.255 0.000 1.037 78 T CA 1.476 63.397 62.100 -0.299 0.000 1.146 78 T CB -0.309 68.326 68.868 -0.387 0.000 0.865 78 T HN 0.647 nan 8.240 nan 0.000 0.435 79 Q N 0.370 120.060 119.800 -0.184 0.000 2.124 79 Q HA -0.119 4.238 4.340 0.028 0.000 0.202 79 Q C 2.387 178.322 176.000 -0.107 0.000 0.977 79 Q CA 1.109 56.838 55.803 -0.123 0.000 0.850 79 Q CB -0.120 28.655 28.738 0.061 0.000 0.901 79 Q HN 0.606 nan 8.270 nan 0.000 0.429 80 E N 0.881 121.028 120.200 -0.088 0.000 2.106 80 E HA -0.171 4.196 4.350 0.028 0.000 0.192 80 E C 1.996 178.532 176.600 -0.106 0.000 0.984 80 E CA 0.508 56.873 56.400 -0.059 0.000 0.806 80 E CB 0.040 29.711 29.700 -0.049 0.000 0.750 80 E HN 0.330 nan 8.360 nan 0.000 0.458 81 L N 0.548 121.683 121.223 -0.148 0.000 2.046 81 L HA -0.209 4.148 4.340 0.028 0.000 0.208 81 L C 2.538 179.228 176.870 -0.300 0.000 1.077 81 L CA 0.940 55.688 54.840 -0.154 0.000 0.747 81 L CB -0.228 41.769 42.059 -0.103 0.000 0.896 81 L HN 0.268 nan 8.230 nan 0.000 0.432 82 L N -1.957 118.967 121.223 -0.499 0.000 2.095 82 L HA -0.145 4.212 4.340 0.028 0.000 0.204 82 L C 1.999 178.462 176.870 -0.678 0.000 1.080 82 L CA 1.126 55.469 54.840 -0.829 0.000 0.759 82 L CB -0.257 41.002 42.059 -1.334 0.000 0.914 82 L HN 0.165 nan 8.230 nan 0.000 0.439 83 F N -0.517 119.329 119.950 -0.174 0.000 2.717 83 F HA 0.420 4.964 4.527 0.029 0.000 0.297 83 F C 1.199 176.938 175.800 -0.101 0.000 1.113 83 F CA -0.008 57.910 58.000 -0.135 0.000 1.319 83 F CB -0.148 38.786 39.000 -0.110 0.000 1.097 83 F HN 0.041 nan 8.300 nan 0.000 0.595 84 G N 1.549 110.373 108.800 0.041 0.000 2.785 84 G HA2 -0.193 3.784 3.960 0.028 0.000 0.686 84 G HA3 -0.193 3.784 3.960 0.028 0.000 0.686 84 G C -0.555 174.361 174.900 0.027 0.000 1.155 84 G CA -1.044 44.067 45.100 0.018 0.000 0.760 84 G HN 0.193 nan 8.290 nan 0.000 0.624 85 K N 0.607 121.011 120.400 0.006 0.000 2.401 85 K HA 0.459 4.796 4.320 0.028 0.000 0.278 85 K C 1.620 178.222 176.600 0.004 0.000 1.018 85 K CA 1.344 57.633 56.287 0.004 0.000 0.981 85 K CB 0.229 32.727 32.500 -0.005 0.000 0.933 85 K HN 2.300 nan 8.250 nan 0.000 0.477 86 G N 1.812 110.614 108.800 0.002 0.000 2.184 86 G HA2 -0.312 3.665 3.960 0.028 0.000 0.264 86 G HA3 -0.312 3.665 3.960 0.028 0.000 0.264 86 G C 0.144 175.041 174.900 -0.005 0.000 0.975 86 G CA 0.525 45.623 45.100 -0.004 0.000 0.642 86 G HN 0.701 nan 8.290 nan 0.000 0.536 87 S N 0.335 116.038 115.700 0.006 0.000 2.558 87 S HA 0.432 4.918 4.470 0.028 0.000 0.293 87 S C 2.001 176.576 174.600 -0.042 0.000 1.292 87 S CA 0.732 58.928 58.200 -0.007 0.000 1.063 87 S CB 0.728 63.945 63.200 0.028 0.000 0.831 87 S HN 1.736 nan 8.310 nan 0.000 0.499 88 A N 5.762 128.549 122.820 -0.056 0.000 1.986 88 A HA -0.069 4.268 4.320 0.028 0.000 0.220 88 A C 2.109 179.630 177.584 -0.105 0.000 1.171 88 A CA 1.595 53.591 52.037 -0.068 0.000 0.640 88 A CB -0.705 18.259 19.000 -0.060 0.000 0.811 88 A HN 0.899 nan 8.150 nan 0.000 0.451 89 L N -0.923 120.194 121.223 -0.176 0.000 2.083 89 L HA -0.194 4.163 4.340 0.028 0.000 0.209 89 L C 2.458 179.215 176.870 -0.188 0.000 1.083 89 L CA 1.378 56.059 54.840 -0.264 0.000 0.752 89 L CB -0.632 41.073 42.059 -0.589 0.000 0.899 89 L HN 0.411 nan 8.230 nan 0.000 0.433 90 I N -0.282 120.213 120.570 -0.125 0.000 2.277 90 I HA -0.233 3.954 4.170 0.028 0.000 0.243 90 I C 2.290 178.376 176.117 -0.051 0.000 1.094 90 I CA 1.074 62.339 61.300 -0.058 0.000 1.393 90 I CB -0.332 37.667 38.000 -0.001 0.000 1.078 90 I HN 0.269 nan 8.210 nan 0.000 0.417 91 N N 1.183 119.855 118.700 -0.047 0.000 2.149 91 N HA -0.217 4.540 4.740 0.028 0.000 0.188 91 N C 1.180 176.666 175.510 -0.040 0.000 1.019 91 N CA 1.548 54.576 53.050 -0.037 0.000 0.857 91 N CB -0.070 38.398 38.487 -0.032 0.000 0.997 91 N HN 0.193 nan 8.380 nan 0.000 0.426 92 D N 0.198 120.566 120.400 -0.053 0.000 2.340 92 D HA 0.034 4.691 4.640 0.028 0.000 0.220 92 D C -0.103 176.167 176.300 -0.051 0.000 1.039 92 D CA 0.213 54.184 54.000 -0.049 0.000 0.866 92 D CB 0.019 40.786 40.800 -0.054 0.000 0.913 92 D HN 0.299 nan 8.370 nan 0.000 0.523 93 K N -0.051 120.315 120.400 -0.057 0.000 3.077 93 K HA -0.245 4.092 4.320 0.028 0.000 0.264 93 K C 0.761 177.320 176.600 -0.069 0.000 1.008 93 K CA 0.228 56.480 56.287 -0.059 0.000 0.740 93 K CB -1.149 31.326 32.500 -0.043 0.000 1.273 93 K HN 0.208 nan 8.250 nan 0.000 0.477 94 R N -0.174 120.272 120.500 -0.090 0.000 2.300 94 R HA 0.168 4.524 4.340 0.028 0.000 0.199 94 R C 0.552 176.790 176.300 -0.104 0.000 0.920 94 R CA 0.664 56.710 56.100 -0.090 0.000 1.046 94 R CB 0.613 30.848 30.300 -0.108 0.000 0.984 94 R HN 0.316 nan 8.270 nan 0.000 0.493 95 A N 1.026 123.775 122.820 -0.118 0.000 2.355 95 A HA 0.659 4.996 4.320 0.028 0.000 0.317 95 A C -0.724 176.756 177.584 -0.173 0.000 1.094 95 A CA -0.783 51.194 52.037 -0.099 0.000 0.764 95 A CB 1.256 20.247 19.000 -0.015 0.000 1.230 95 A HN -0.026 nan 8.150 nan 0.000 0.448 96 R N 0.827 121.148 120.500 -0.297 0.000 2.686 96 R HA 0.709 5.066 4.340 0.028 0.000 0.286 96 R C -1.270 174.703 176.300 -0.546 0.000 0.969 96 R CA -0.393 55.300 56.100 -0.678 0.000 0.898 96 R CB 1.934 31.330 30.300 -1.507 0.000 1.183 96 R HN 0.712 nan 8.270 nan 0.000 0.456 97 T N 1.039 115.372 114.554 -0.369 0.000 2.824 97 T HA 0.613 4.980 4.350 0.028 0.000 0.282 97 T C -0.668 174.193 174.700 0.269 0.000 0.993 97 T CA -0.581 61.522 62.100 0.005 0.000 0.967 97 T CB 1.859 70.748 68.868 0.036 0.000 0.960 97 T HN 0.597 nan 8.240 nan 0.000 0.441 98 A N 3.099 126.180 122.820 0.436 0.000 2.276 98 A HA 0.574 4.911 4.320 0.028 0.000 0.316 98 A C 0.160 177.933 177.584 0.315 0.000 1.229 98 A CA -0.700 51.579 52.037 0.403 0.000 0.851 98 A CB 0.676 19.854 19.000 0.297 0.000 1.165 98 A HN 0.797 nan 8.150 nan 0.000 0.513 99 Q N 1.775 121.742 119.800 0.278 0.000 2.311 99 Q HA 0.368 4.725 4.340 0.028 0.000 0.272 99 Q C -0.044 176.016 176.000 0.101 0.000 1.012 99 Q CA 0.507 56.406 55.803 0.161 0.000 0.891 99 Q CB 0.445 29.061 28.738 -0.204 0.000 1.201 99 Q HN 0.827 nan 8.270 nan 0.000 0.391 100 T N 0.752 115.354 114.554 0.079 0.000 2.907 100 T HA 0.578 4.945 4.350 0.028 0.000 0.290 100 T C -2.701 171.927 174.700 -0.120 0.000 1.066 100 T CA -2.134 59.984 62.100 0.031 0.000 1.012 100 T CB 1.723 70.656 68.868 0.109 0.000 1.184 100 T HN 0.469 nan 8.240 nan 0.000 0.522 101 P HA 0.395 nan 4.420 nan 0.000 0.252 101 P C 0.735 177.966 177.300 -0.115 0.000 1.727 101 P CA 0.738 63.686 63.100 -0.252 0.000 1.134 101 P CB -0.502 30.946 31.700 -0.419 0.000 1.876 102 G N 2.688 111.456 108.800 -0.053 0.000 2.795 102 G HA2 -0.128 3.849 3.960 0.028 0.000 0.664 102 G HA3 -0.128 3.849 3.960 0.028 0.000 0.664 102 G C 0.935 175.829 174.900 -0.012 0.000 1.381 102 G CA -0.502 44.587 45.100 -0.019 0.000 0.853 102 G HN 0.438 nan 8.290 nan 0.000 0.545 103 G N -1.184 107.586 108.800 -0.050 0.000 2.422 103 G HA2 0.033 4.010 3.960 0.028 0.000 0.218 103 G HA3 0.033 4.010 3.960 0.028 0.000 0.218 103 G C 1.876 176.775 174.900 -0.002 0.000 1.146 103 G CA 2.437 47.501 45.100 -0.060 0.000 0.769 103 G HN 1.290 nan 8.290 nan 0.000 0.547 104 T N 1.053 115.622 114.554 0.026 0.000 2.708 104 T HA -0.067 4.300 4.350 0.028 0.000 0.266 104 T C 2.523 177.268 174.700 0.076 0.000 1.037 104 T CA 1.491 63.667 62.100 0.127 0.000 1.146 104 T CB -0.677 68.307 68.868 0.194 0.000 0.865 104 T HN 0.352 nan 8.240 nan 0.000 0.435 105 G N 1.139 109.963 108.800 0.040 0.000 2.442 105 G HA2 -0.097 3.879 3.960 0.028 0.000 0.219 105 G HA3 -0.097 3.879 3.960 0.028 0.000 0.219 105 G C 1.820 176.783 174.900 0.105 0.000 1.141 105 G CA 0.992 46.120 45.100 0.046 0.000 0.763 105 G HN 0.597 nan 8.290 nan 0.000 0.554 106 A N 0.495 123.372 122.820 0.095 0.000 1.902 106 A HA 0.106 4.443 4.320 0.028 0.000 0.217 106 A C 2.443 180.117 177.584 0.149 0.000 1.181 106 A CA 1.292 53.407 52.037 0.130 0.000 0.623 106 A CB -0.387 18.681 19.000 0.113 0.000 0.818 106 A HN 0.359 nan 8.150 nan 0.000 0.443 107 L N -1.061 120.238 121.223 0.128 0.000 2.046 107 L HA -0.190 4.167 4.340 0.028 0.000 0.208 107 L C 2.756 179.681 176.870 0.092 0.000 1.077 107 L CA 1.732 56.650 54.840 0.130 0.000 0.747 107 L CB -0.407 41.690 42.059 0.064 0.000 0.896 107 L HN 0.405 nan 8.230 nan 0.000 0.432 108 R N 0.211 120.747 120.500 0.061 0.000 2.073 108 R HA -0.114 4.242 4.340 0.028 0.000 0.234 108 R C 2.041 178.424 176.300 0.138 0.000 1.134 108 R CA 1.754 57.893 56.100 0.065 0.000 0.952 108 R CB -1.001 29.338 30.300 0.064 0.000 0.850 108 R HN 0.095 nan 8.270 nan 0.000 0.433 109 V N 1.156 121.170 119.914 0.167 0.000 2.332 109 V HA -0.239 3.898 4.120 0.028 0.000 0.248 109 V C 2.400 178.630 176.094 0.227 0.000 1.055 109 V CA 2.015 64.422 62.300 0.177 0.000 1.038 109 V CB -1.046 30.883 31.823 0.175 0.000 0.651 109 V HN 0.571 nan 8.190 nan 0.000 0.450 110 A N -0.092 122.878 122.820 0.250 0.000 1.877 110 A HA -0.146 4.191 4.320 0.028 0.000 0.216 110 A C 2.436 180.245 177.584 0.375 0.000 1.186 110 A CA 2.229 54.468 52.037 0.337 0.000 0.620 110 A CB -0.843 18.356 19.000 0.331 0.000 0.822 110 A HN 0.582 nan 8.150 nan 0.000 0.443 111 A N -0.127 122.895 122.820 0.337 0.000 1.902 111 A HA -0.179 4.157 4.320 0.028 0.000 0.217 111 A C 1.803 179.516 177.584 0.216 0.000 1.181 111 A CA 1.908 54.144 52.037 0.332 0.000 0.623 111 A CB -0.588 18.616 19.000 0.341 0.000 0.818 111 A HN 0.465 nan 8.150 nan 0.000 0.443 112 D N -1.086 119.427 120.400 0.188 0.000 2.117 112 D HA -0.118 4.539 4.640 0.028 0.000 0.198 112 D C 1.626 178.014 176.300 0.146 0.000 0.982 112 D CA 1.257 55.338 54.000 0.135 0.000 0.828 112 D CB -0.488 40.379 40.800 0.110 0.000 0.967 112 D HN 0.453 nan 8.370 nan 0.000 0.464 113 F N 1.652 121.644 119.950 0.071 0.000 2.069 113 F HA -0.182 4.363 4.527 0.029 0.000 0.298 113 F C 2.105 177.950 175.800 0.076 0.000 1.113 113 F CA 1.321 59.360 58.000 0.065 0.000 1.214 113 F CB -0.528 38.520 39.000 0.081 0.000 0.978 113 F HN -0.115 nan 8.300 nan 0.000 0.474 114 L N 0.043 121.198 121.223 -0.113 0.000 2.046 114 L HA -0.195 4.162 4.340 0.028 0.000 0.208 114 L C 2.850 179.635 176.870 -0.142 0.000 1.077 114 L CA 1.253 55.972 54.840 -0.203 0.000 0.747 114 L CB -1.301 40.782 42.059 0.040 0.000 0.896 114 L HN 0.295 nan 8.230 nan 0.000 0.432 115 A N -0.246 122.551 122.820 -0.038 0.000 1.933 115 A HA -0.246 4.090 4.320 0.028 0.000 0.218 115 A C 2.408 179.960 177.584 -0.053 0.000 1.175 115 A CA 1.927 53.952 52.037 -0.021 0.000 0.628 115 A CB -0.366 18.649 19.000 0.024 0.000 0.814 115 A HN 0.320 nan 8.150 nan 0.000 0.444 116 K N -1.264 119.091 120.400 -0.075 0.000 2.262 116 K HA 0.027 4.364 4.320 0.028 0.000 0.200 116 K C 0.613 177.151 176.600 -0.104 0.000 1.049 116 K CA 0.890 57.138 56.287 -0.065 0.000 0.979 116 K CB 0.060 32.542 32.500 -0.030 0.000 0.773 116 K HN 0.462 nan 8.250 nan 0.000 0.474 117 N N 0.469 119.040 118.700 -0.214 0.000 2.159 117 N HA 0.004 4.761 4.740 0.028 0.000 0.217 117 N C -0.144 175.235 175.510 -0.218 0.000 1.223 117 N CA 0.302 53.211 53.050 -0.235 0.000 0.896 117 N CB 1.546 39.810 38.487 -0.372 0.000 1.064 117 N HN 0.232 nan 8.380 nan 0.000 0.518 118 T N -2.575 111.861 114.554 -0.196 0.000 2.804 118 T HA 0.264 4.631 4.350 0.028 0.000 0.290 118 T C 0.797 175.461 174.700 -0.059 0.000 1.099 118 T CA -0.542 61.487 62.100 -0.118 0.000 1.011 118 T CB 1.501 70.294 68.868 -0.126 0.000 1.291 118 T HN -0.084 nan 8.240 nan 0.000 0.523 119 S N -0.444 115.244 115.700 -0.020 0.000 2.631 119 S HA 0.230 4.716 4.470 0.028 0.000 0.217 119 S C 0.629 175.235 174.600 0.009 0.000 0.958 119 S CA -0.471 57.729 58.200 -0.000 0.000 0.920 119 S CB -0.653 62.557 63.200 0.018 0.000 0.776 119 S HN 0.668 nan 8.310 nan 0.000 0.517 120 V N 2.500 122.416 119.914 0.003 0.000 2.617 120 V HA 0.086 4.223 4.120 0.028 0.000 0.304 120 V C 0.972 177.067 176.094 0.002 0.000 1.040 120 V CA 0.642 62.951 62.300 0.015 0.000 1.149 120 V CB 0.643 32.474 31.823 0.013 0.000 0.914 120 V HN 0.507 nan 8.190 nan 0.000 0.487 121 K N 3.460 123.862 120.400 0.004 0.000 2.464 121 K HA 0.308 4.644 4.320 0.028 0.000 0.206 121 K C 0.616 177.189 176.600 -0.045 0.000 1.186 121 K CA -0.206 56.074 56.287 -0.012 0.000 0.990 121 K CB 1.033 33.531 32.500 -0.003 0.000 1.003 121 K HN 0.532 nan 8.250 nan 0.000 0.562 122 R N 1.097 121.561 120.500 -0.060 0.000 2.604 122 R HA 0.388 4.745 4.340 0.028 0.000 0.281 122 R C -1.766 174.418 176.300 -0.193 0.000 1.020 122 R CA -0.482 55.528 56.100 -0.151 0.000 0.899 122 R CB 2.050 32.273 30.300 -0.129 0.000 1.205 122 R HN -0.182 nan 8.270 nan 0.000 0.450 123 V N 3.698 123.402 119.914 -0.349 0.000 2.540 123 V HA 0.472 4.609 4.120 0.028 0.000 0.302 123 V C -1.030 174.801 176.094 -0.438 0.000 1.035 123 V CA -0.744 61.306 62.300 -0.417 0.000 0.873 123 V CB 1.593 32.909 31.823 -0.846 0.000 0.992 123 V HN 0.697 nan 8.190 nan 0.000 0.428 124 W N 4.484 125.604 121.300 -0.299 0.000 2.338 124 W HA 0.667 5.344 4.660 0.028 0.000 0.307 124 W C -0.066 176.382 176.519 -0.117 0.000 1.167 124 W CA -0.505 56.734 57.345 -0.176 0.000 1.208 124 W CB 1.608 30.939 29.460 -0.215 0.000 1.228 124 W HN 0.531 nan 8.180 nan 0.000 0.499 125 V N 0.709 120.649 119.914 0.043 0.000 2.962 125 V HA 0.722 4.859 4.120 0.028 0.000 0.313 125 V C 0.100 175.843 176.094 -0.586 0.000 1.099 125 V CA -1.378 60.828 62.300 -0.158 0.000 0.971 125 V CB 1.251 33.010 31.823 -0.105 0.000 1.028 125 V HN 0.527 nan 8.190 nan 0.000 0.430 126 S N 2.100 117.262 115.700 -0.896 0.000 2.572 126 S HA 0.279 4.766 4.470 0.028 0.000 0.279 126 S C -0.014 174.340 174.600 -0.410 0.000 1.341 126 S CA -0.136 57.404 58.200 -1.100 0.000 1.043 126 S CB 0.316 62.978 63.200 -0.897 0.000 0.887 126 S HN 1.154 nan 8.310 nan 0.000 0.516 127 N N 3.235 121.790 118.700 -0.242 0.000 2.485 127 N HA 0.467 5.224 4.740 0.028 0.000 0.243 127 N C -2.536 173.027 175.510 0.088 0.000 0.987 127 N CA -1.999 51.032 53.050 -0.033 0.000 0.940 127 N CB 0.823 39.322 38.487 0.020 0.000 1.122 127 N HN 0.440 nan 8.380 nan 0.000 0.509 128 P HA 0.354 nan 4.420 nan 0.000 0.280 128 P C -0.717 176.587 177.300 0.008 0.000 1.272 128 P CA -0.464 62.683 63.100 0.079 0.000 0.819 128 P CB 1.695 33.501 31.700 0.177 0.000 1.122 129 S N -1.116 114.597 115.700 0.021 0.000 2.819 129 S HA 0.471 4.957 4.470 0.028 0.000 0.299 129 S C -1.779 172.897 174.600 0.128 0.000 1.192 129 S CA -0.680 57.567 58.200 0.079 0.000 0.847 129 S CB 0.061 63.440 63.200 0.299 0.000 1.224 129 S HN 0.442 nan 8.310 nan 0.000 0.537 130 W N 3.145 124.413 121.300 -0.052 0.000 2.251 130 W HA 0.374 5.051 4.660 0.028 0.000 0.327 130 W C -2.324 174.089 176.519 -0.176 0.000 1.361 130 W CA -1.512 55.706 57.345 -0.213 0.000 1.234 130 W CB 0.320 29.534 29.460 -0.410 0.000 1.212 130 W HN 0.503 nan 8.180 nan 0.000 0.557 131 P HA -0.206 nan 4.420 nan 0.000 0.222 131 P C 1.198 178.148 177.300 -0.583 0.000 1.147 131 P CA 1.628 64.507 63.100 -0.369 0.000 0.790 131 P CB 0.275 31.790 31.700 -0.309 0.000 0.780 132 N N -1.545 116.415 118.700 -1.234 0.000 2.494 132 N HA -0.099 4.658 4.740 0.028 0.000 0.182 132 N C 1.440 176.486 175.510 -0.774 0.000 1.076 132 N CA 0.666 52.998 53.050 -1.196 0.000 0.908 132 N CB -0.552 36.784 38.487 -1.919 0.000 0.967 132 N HN 0.279 nan 8.380 nan 0.000 0.449 133 H N -0.215 118.582 119.070 -0.455 0.000 2.319 133 H HA -0.134 4.439 4.556 0.028 0.000 0.299 133 H C 1.981 177.250 175.328 -0.099 0.000 1.092 133 H CA 1.664 57.632 56.048 -0.134 0.000 1.302 133 H CB 0.170 30.049 29.762 0.195 0.000 1.373 133 H HN 0.180 nan 8.280 nan 0.000 0.497 134 K N 0.526 120.966 120.400 0.067 0.000 2.032 134 K HA -0.163 4.174 4.320 0.028 0.000 0.209 134 K C 2.325 178.908 176.600 -0.028 0.000 1.048 134 K CA 1.784 58.104 56.287 0.054 0.000 0.927 134 K CB 0.001 32.490 32.500 -0.019 0.000 0.712 134 K HN 0.106 nan 8.250 nan 0.000 0.441 135 S N 0.330 115.946 115.700 -0.141 0.000 2.359 135 S HA -0.127 4.360 4.470 0.028 0.000 0.224 135 S C 1.974 176.479 174.600 -0.158 0.000 1.035 135 S CA 1.428 59.536 58.200 -0.154 0.000 1.018 135 S CB -0.231 62.838 63.200 -0.219 0.000 0.876 135 S HN 0.160 nan 8.310 nan 0.000 0.448 136 V N 1.151 120.905 119.914 -0.266 0.000 2.261 136 V HA -0.147 3.990 4.120 0.028 0.000 0.246 136 V C 1.989 177.928 176.094 -0.258 0.000 1.047 136 V CA 1.745 63.854 62.300 -0.318 0.000 1.015 136 V CB -0.866 30.663 31.823 -0.491 0.000 0.642 136 V HN 0.388 nan 8.190 nan 0.000 0.446 137 F N 0.819 120.779 119.950 0.016 0.000 2.146 137 F HA -0.083 4.462 4.527 0.029 0.000 0.298 137 F C 2.233 178.024 175.800 -0.014 0.000 1.096 137 F CA 1.482 59.486 58.000 0.007 0.000 1.275 137 F CB -1.197 37.798 39.000 -0.009 0.000 1.008 137 F HN 0.193 nan 8.300 nan 0.000 0.480 138 N N -0.361 118.416 118.700 0.128 0.000 2.223 138 N HA -0.165 4.592 4.740 0.028 0.000 0.185 138 N C 1.801 177.328 175.510 0.029 0.000 1.016 138 N CA 1.205 54.288 53.050 0.053 0.000 0.863 138 N CB -0.209 38.284 38.487 0.010 0.000 0.983 138 N HN 0.123 nan 8.380 nan 0.000 0.429 139 S N 0.384 116.088 115.700 0.007 0.000 2.419 139 S HA -0.046 4.441 4.470 0.028 0.000 0.233 139 S C 1.782 176.395 174.600 0.023 0.000 1.016 139 S CA 0.792 58.991 58.200 -0.000 0.000 0.974 139 S CB -0.005 63.180 63.200 -0.024 0.000 0.786 139 S HN 0.433 nan 8.310 nan 0.000 0.492 140 A N 0.215 123.066 122.820 0.051 0.000 2.251 140 A HA 0.524 4.861 4.320 0.028 0.000 0.209 140 A C 1.547 179.164 177.584 0.056 0.000 1.187 140 A CA 0.619 52.695 52.037 0.066 0.000 0.823 140 A CB -0.654 18.412 19.000 0.111 0.000 0.846 140 A HN 0.800 nan 8.150 nan 0.000 0.486 141 G N -1.197 107.630 108.800 0.045 0.000 2.141 141 G HA2 -0.194 3.783 3.960 0.028 0.000 0.242 141 G HA3 -0.194 3.783 3.960 0.028 0.000 0.242 141 G C -0.029 174.887 174.900 0.027 0.000 0.982 141 G CA 0.268 45.385 45.100 0.028 0.000 0.662 141 G HN 0.438 nan 8.290 nan 0.000 0.527 142 L N 0.528 121.783 121.223 0.054 0.000 2.307 142 L HA 0.540 4.897 4.340 0.028 0.000 0.282 142 L C 0.688 177.557 176.870 -0.000 0.000 1.051 142 L CA -0.930 53.927 54.840 0.029 0.000 0.804 142 L CB 1.202 43.296 42.059 0.059 0.000 1.197 142 L HN 0.168 nan 8.230 nan 0.000 0.431 143 E N 1.361 121.525 120.200 -0.060 0.000 2.383 143 E HA 0.312 4.679 4.350 0.028 0.000 0.264 143 E C -0.987 175.510 176.600 -0.172 0.000 1.050 143 E CA -0.356 55.980 56.400 -0.106 0.000 0.896 143 E CB 1.624 31.241 29.700 -0.138 0.000 0.982 143 E HN 0.201 nan 8.360 nan 0.000 0.424 144 V N 3.549 123.355 119.914 -0.180 0.000 2.495 144 V HA 0.416 4.553 4.120 0.028 0.000 0.298 144 V C -0.125 175.751 176.094 -0.363 0.000 1.031 144 V CA -0.811 61.343 62.300 -0.244 0.000 0.871 144 V CB 1.463 33.238 31.823 -0.080 0.000 0.988 144 V HN 0.550 nan 8.190 nan 0.000 0.432 145 R N 2.505 122.637 120.500 -0.614 0.000 2.854 145 R HA 0.634 4.991 4.340 0.028 0.000 0.271 145 R C -0.684 175.339 176.300 -0.461 0.000 0.996 145 R CA -0.785 54.873 56.100 -0.738 0.000 0.961 145 R CB 2.229 31.642 30.300 -1.477 0.000 1.182 145 R HN 0.729 nan 8.270 nan 0.000 0.479 146 E N 1.415 121.499 120.200 -0.194 0.000 2.191 146 E HA 0.293 4.660 4.350 0.028 0.000 0.274 146 E C -0.961 175.827 176.600 0.314 0.000 0.948 146 E CA -0.692 55.719 56.400 0.018 0.000 0.802 146 E CB 1.646 31.331 29.700 -0.024 0.000 1.137 146 E HN 0.423 nan 8.360 nan 0.000 0.397 147 Y N -0.157 120.282 120.300 0.232 0.000 2.409 147 Y HA 0.712 5.279 4.550 0.028 0.000 0.339 147 Y C -0.106 175.880 175.900 0.143 0.000 1.033 147 Y CA -1.516 56.696 58.100 0.188 0.000 1.094 147 Y CB 0.746 39.261 38.460 0.092 0.000 1.210 147 Y HN 0.482 nan 8.280 nan 0.000 0.456 148 A N 2.589 125.578 122.820 0.281 0.000 2.520 148 A HA 0.235 4.571 4.320 0.028 0.000 0.235 148 A C -0.586 177.183 177.584 0.307 0.000 1.065 148 A CA 0.477 52.641 52.037 0.210 0.000 0.764 148 A CB -0.180 18.900 19.000 0.133 0.000 1.002 148 A HN 1.070 nan 8.150 nan 0.000 0.502 149 Y N 0.048 120.398 120.300 0.083 0.000 2.855 149 Y HA 0.198 4.765 4.550 0.028 0.000 0.251 149 Y C -0.357 175.601 175.900 0.097 0.000 1.152 149 Y CA 0.087 58.226 58.100 0.064 0.000 1.201 149 Y CB 0.254 38.676 38.460 -0.062 0.000 1.392 149 Y HN 0.670 nan 8.280 nan 0.000 0.470 150 Y N 2.975 123.329 120.300 0.090 0.000 2.335 150 Y HA 0.406 4.973 4.550 0.029 0.000 0.339 150 Y C -0.728 175.167 175.900 -0.007 0.000 0.987 150 Y CA -1.655 56.479 58.100 0.057 0.000 1.140 150 Y CB 0.642 39.228 38.460 0.209 0.000 1.173 150 Y HN 0.104 nan 8.280 nan 0.000 0.486 151 D N 5.267 125.386 120.400 -0.469 0.000 2.441 151 D HA 0.236 4.893 4.640 0.028 0.000 0.221 151 D C 0.558 176.313 176.300 -0.909 0.000 1.156 151 D CA 0.086 53.782 54.000 -0.508 0.000 0.896 151 D CB 0.973 41.595 40.800 -0.297 0.000 1.028 151 D HN 0.747 nan 8.370 nan 0.000 0.509 152 A N 3.590 125.831 122.820 -0.965 0.000 2.248 152 A HA -0.106 4.231 4.320 0.028 0.000 0.210 152 A C 1.724 178.856 177.584 -0.753 0.000 1.174 152 A CA 1.074 52.544 52.037 -0.946 0.000 0.750 152 A CB -0.271 18.468 19.000 -0.435 0.000 0.780 152 A HN 0.685 nan 8.150 nan 0.000 0.478 153 E N -0.407 119.427 120.200 -0.609 0.000 2.162 153 E HA -0.018 4.349 4.350 0.028 0.000 0.193 153 E C 1.201 177.494 176.600 -0.512 0.000 0.953 153 E CA 0.776 56.889 56.400 -0.479 0.000 0.849 153 E CB -0.042 29.497 29.700 -0.267 0.000 0.810 153 E HN 0.618 nan 8.360 nan 0.000 0.470 154 N N -0.662 117.793 118.700 -0.408 0.000 2.280 154 N HA 0.073 4.830 4.740 0.028 0.000 0.192 154 N C -0.810 174.613 175.510 -0.144 0.000 1.109 154 N CA 0.334 53.268 53.050 -0.192 0.000 0.855 154 N CB 0.301 38.724 38.487 -0.107 0.000 0.974 154 N HN 0.194 nan 8.380 nan 0.000 0.482 155 H N -0.943 117.924 119.070 -0.339 0.000 2.770 155 H HA -0.169 4.403 4.556 0.028 0.000 0.309 155 H C -0.238 175.056 175.328 -0.057 0.000 1.206 155 H CA 0.987 56.842 56.048 -0.322 0.000 1.147 155 H CB -2.286 27.010 29.762 -0.776 0.000 1.422 155 H HN 0.346 nan 8.280 nan 0.000 0.420 156 T N -3.388 111.130 114.554 -0.060 0.000 0.000 156 T HA 0.551 4.918 4.350 0.028 0.000 0.000 156 T C -0.196 174.465 174.700 -0.065 0.000 0.000 156 T CA -1.331 60.768 62.100 -0.001 0.000 0.000 156 T CB 1.896 70.750 68.868 -0.024 0.000 0.000 156 T HN 0.165 nan 8.240 nan 0.000 0.000 157 L N 2.161 123.318 121.223 -0.109 0.000 2.369 157 L HA 0.364 4.721 4.340 0.028 0.000 0.279 157 L C 0.006 176.786 176.870 -0.150 0.000 1.108 157 L CA 0.072 54.763 54.840 -0.249 0.000 0.852 157 L CB 0.013 41.892 42.059 -0.300 0.000 1.169 157 L HN 0.725 nan 8.230 nan 0.000 0.452 158 D N 4.223 124.525 120.400 -0.163 0.000 2.551 158 D HA -0.077 4.580 4.640 0.028 0.000 0.223 158 D C 0.963 177.248 176.300 -0.024 0.000 1.144 158 D CA 0.113 54.065 54.000 -0.080 0.000 1.025 158 D CB -0.088 40.662 40.800 -0.083 0.000 1.085 158 D HN 0.571 nan 8.370 nan 0.000 0.506 159 F N 2.007 121.879 119.950 -0.129 0.000 2.134 159 F HA -0.163 4.380 4.527 0.028 0.000 0.299 159 F C 1.656 177.430 175.800 -0.043 0.000 1.097 159 F CA 1.211 59.153 58.000 -0.097 0.000 1.264 159 F CB 0.287 39.233 39.000 -0.091 0.000 1.001 159 F HN 0.205 nan 8.300 nan 0.000 0.479 160 D N 0.229 120.636 120.400 0.011 0.000 2.117 160 D HA -0.163 4.494 4.640 0.028 0.000 0.197 160 D C 2.386 178.632 176.300 -0.091 0.000 0.987 160 D CA 1.493 55.462 54.000 -0.053 0.000 0.829 160 D CB -0.708 40.095 40.800 0.005 0.000 0.961 160 D HN 0.350 nan 8.370 nan 0.000 0.460 161 A N 0.888 123.672 122.820 -0.059 0.000 1.902 161 A HA -0.114 4.223 4.320 0.028 0.000 0.217 161 A C 2.270 179.834 177.584 -0.034 0.000 1.181 161 A CA 0.909 52.927 52.037 -0.032 0.000 0.623 161 A CB -0.809 18.187 19.000 -0.007 0.000 0.818 161 A HN 0.285 nan 8.150 nan 0.000 0.443 162 L N -0.279 120.901 121.223 -0.072 0.000 1.970 162 L HA -0.188 4.169 4.340 0.028 0.000 0.212 162 L C 2.282 179.049 176.870 -0.171 0.000 1.071 162 L CA 1.678 56.488 54.840 -0.050 0.000 0.751 162 L CB -0.264 41.733 42.059 -0.103 0.000 0.889 162 L HN 0.315 nan 8.230 nan 0.000 0.432 163 I N 0.356 120.738 120.570 -0.312 0.000 2.286 163 I HA -0.306 3.881 4.170 0.028 0.000 0.248 163 I C 2.285 178.329 176.117 -0.122 0.000 1.115 163 I CA 1.819 62.975 61.300 -0.240 0.000 1.392 163 I CB -1.738 36.079 38.000 -0.305 0.000 1.065 163 I HN 0.500 nan 8.210 nan 0.000 0.418 164 N N 1.206 119.847 118.700 -0.097 0.000 2.084 164 N HA -0.197 4.560 4.740 0.028 0.000 0.190 164 N C 2.038 177.519 175.510 -0.048 0.000 1.030 164 N CA 2.157 55.175 53.050 -0.052 0.000 0.849 164 N CB -0.011 38.458 38.487 -0.030 0.000 1.012 164 N HN 0.371 nan 8.380 nan 0.000 0.423 165 S N -0.001 115.675 115.700 -0.039 0.000 2.383 165 S HA -0.075 4.412 4.470 0.028 0.000 0.227 165 S C 1.959 176.439 174.600 -0.201 0.000 1.026 165 S CA 0.787 58.978 58.200 -0.015 0.000 0.981 165 S CB -0.684 62.579 63.200 0.105 0.000 0.818 165 S HN 0.354 nan 8.310 nan 0.000 0.472 166 L N 1.322 122.366 121.223 -0.298 0.000 2.478 166 L HA 0.110 4.467 4.340 0.028 0.000 0.223 166 L C 1.831 178.513 176.870 -0.314 0.000 1.140 166 L CA 0.408 54.893 54.840 -0.591 0.000 0.842 166 L CB -0.694 40.969 42.059 -0.659 0.000 0.953 166 L HN 0.276 nan 8.230 nan 0.000 0.452 167 N N -0.002 118.619 118.700 -0.130 0.000 2.443 167 N HA -0.155 4.602 4.740 0.028 0.000 0.184 167 N C 1.470 176.940 175.510 -0.068 0.000 1.037 167 N CA 0.753 53.781 53.050 -0.037 0.000 0.896 167 N CB 0.082 38.561 38.487 -0.012 0.000 0.959 167 N HN 0.206 nan 8.380 nan 0.000 0.442 168 E N -0.184 119.915 120.200 -0.168 0.000 2.478 168 E HA 0.152 4.519 4.350 0.028 0.000 0.194 168 E C 0.129 176.671 176.600 -0.097 0.000 1.045 168 E CA -0.051 56.315 56.400 -0.056 0.000 0.868 168 E CB -0.070 29.687 29.700 0.095 0.000 0.885 168 E HN 0.257 nan 8.360 nan 0.000 0.505 169 A N 1.470 123.979 122.820 -0.517 0.000 2.440 169 A HA 0.180 4.517 4.320 0.028 0.000 0.251 169 A C 0.274 177.886 177.584 0.047 0.000 1.089 169 A CA -0.151 51.580 52.037 -0.511 0.000 0.779 169 A CB 0.285 18.462 19.000 -1.372 0.000 1.022 169 A HN 0.013 nan 8.150 nan 0.000 0.492 170 Q N 0.760 120.675 119.800 0.191 0.000 2.212 170 Q HA 0.550 4.907 4.340 0.028 0.000 0.238 170 Q C 0.341 176.493 176.000 0.254 0.000 0.955 170 Q CA -0.467 55.455 55.803 0.197 0.000 0.906 170 Q CB 1.350 30.191 28.738 0.171 0.000 1.215 170 Q HN 0.923 nan 8.270 nan 0.000 0.478 171 A N 0.534 123.472 122.820 0.197 0.000 2.546 171 A HA 0.383 4.720 4.320 0.028 0.000 0.243 171 A C 1.112 178.806 177.584 0.184 0.000 1.063 171 A CA 0.858 53.008 52.037 0.189 0.000 0.757 171 A CB -0.819 18.242 19.000 0.101 0.000 0.991 171 A HN 0.990 nan 8.150 nan 0.000 0.503 172 G N 2.079 111.005 108.800 0.211 0.000 2.175 172 G HA2 -0.187 3.790 3.960 0.028 0.000 0.244 172 G HA3 -0.187 3.790 3.960 0.028 0.000 0.244 172 G C -0.070 174.937 174.900 0.179 0.000 0.982 172 G CA 0.329 45.533 45.100 0.173 0.000 0.641 172 G HN 0.831 nan 8.290 nan 0.000 0.527 173 D N -0.023 120.513 120.400 0.227 0.000 2.344 173 D HA 0.512 5.169 4.640 0.028 0.000 0.244 173 D C 0.674 177.085 176.300 0.185 0.000 1.134 173 D CA -0.130 53.997 54.000 0.212 0.000 0.930 173 D CB 1.702 42.688 40.800 0.311 0.000 1.175 173 D HN 0.140 nan 8.370 nan 0.000 0.437 174 V N 1.487 121.469 119.914 0.113 0.000 2.539 174 V HA 0.328 4.464 4.120 0.028 0.000 0.292 174 V C 0.112 176.192 176.094 -0.024 0.000 1.045 174 V CA -0.633 61.699 62.300 0.053 0.000 0.945 174 V CB 1.810 33.605 31.823 -0.048 0.000 0.993 174 V HN 0.217 nan 8.190 nan 0.000 0.464 175 V N 5.820 125.670 119.914 -0.107 0.000 2.409 175 V HA 0.426 4.563 4.120 0.028 0.000 0.291 175 V C -0.264 175.500 176.094 -0.550 0.000 1.020 175 V CA -0.539 61.526 62.300 -0.393 0.000 0.848 175 V CB 1.682 33.061 31.823 -0.741 0.000 0.990 175 V HN 0.717 nan 8.190 nan 0.000 0.430 176 L N 5.506 126.433 121.223 -0.493 0.000 2.290 176 L HA 0.616 4.973 4.340 0.028 0.000 0.284 176 L C -1.268 175.248 176.870 -0.590 0.000 1.078 176 L CA 0.100 54.681 54.840 -0.431 0.000 0.815 176 L CB 0.539 42.416 42.059 -0.304 0.000 1.162 176 L HN 0.501 nan 8.230 nan 0.000 0.435 177 F N 2.968 122.766 119.950 -0.254 0.000 2.482 177 F HA 0.405 4.949 4.527 0.027 0.000 0.331 177 F C 0.227 175.980 175.800 -0.077 0.000 1.115 177 F CA -0.634 57.248 58.000 -0.196 0.000 0.955 177 F CB 1.160 39.701 39.000 -0.766 0.000 1.136 177 F HN 0.394 nan 8.300 nan 0.000 0.452 178 H N 1.982 121.169 119.070 0.195 0.000 2.767 178 H HA 0.112 4.685 4.556 0.028 0.000 0.316 178 H C 1.053 176.482 175.328 0.169 0.000 1.059 178 H CA 0.181 56.314 56.048 0.142 0.000 1.461 178 H CB 1.416 31.285 29.762 0.178 0.000 1.475 178 H HN 0.988 nan 8.280 nan 0.000 0.531 179 G N 3.009 111.675 108.800 -0.224 0.000 2.418 179 G HA2 -0.160 3.817 3.960 0.028 0.000 0.217 179 G HA3 -0.160 3.817 3.960 0.028 0.000 0.217 179 G C 0.576 175.415 174.900 -0.103 0.000 1.158 179 G CA 1.131 45.746 45.100 -0.808 0.000 0.771 179 G HN 0.773 nan 8.290 nan 0.000 0.545 180 C N -4.999 114.343 119.300 0.070 0.000 3.306 180 C HA 0.519 4.996 4.460 0.028 0.000 0.335 180 C C 0.413 175.592 174.990 0.315 0.000 1.382 180 C CA -0.916 58.292 59.018 0.317 0.000 1.254 180 C CB 0.743 28.683 27.740 0.334 0.000 1.555 180 C HN 0.924 nan 8.230 nan 0.000 0.463 181 C N 1.437 120.898 119.300 0.269 0.000 3.896 181 C HA -0.141 4.336 4.460 0.028 0.000 0.300 181 C C 0.457 175.527 174.990 0.132 0.000 1.322 181 C CA 1.182 60.277 59.018 0.128 0.000 2.130 181 C CB -3.553 24.163 27.740 -0.039 0.000 1.363 181 C HN 1.493 nan 8.230 nan 0.000 0.642 182 H N 1.487 120.632 119.070 0.126 0.000 3.195 182 H HA 0.202 4.775 4.556 0.029 0.000 0.302 182 H C 0.478 175.795 175.328 -0.018 0.000 0.950 182 H CA 1.594 57.656 56.048 0.023 0.000 1.398 182 H CB 0.481 30.185 29.762 -0.097 0.000 1.377 182 H HN 0.625 nan 8.280 nan 0.000 0.572 183 N N 6.262 124.743 118.700 -0.365 0.000 2.444 183 N HA 0.194 4.951 4.740 0.028 0.000 0.262 183 N C -2.339 172.875 175.510 -0.493 0.000 0.974 183 N CA -2.462 50.444 53.050 -0.240 0.000 0.933 183 N CB 1.679 40.165 38.487 -0.003 0.000 1.137 183 N HN 0.452 nan 8.380 nan 0.000 0.498 184 P HA 0.123 nan 4.420 nan 0.000 0.275 184 P C 0.638 177.654 177.300 -0.473 0.000 1.310 184 P CA 0.294 63.122 63.100 -0.453 0.000 0.904 184 P CB 0.332 31.715 31.700 -0.528 0.000 1.381 185 T N -4.706 109.664 114.554 -0.307 0.000 3.054 185 T HA 0.199 4.566 4.350 0.028 0.000 0.259 185 T C 1.699 176.393 174.700 -0.011 0.000 1.092 185 T CA 1.001 62.898 62.100 -0.339 0.000 1.121 185 T CB -1.244 67.496 68.868 -0.213 0.000 0.912 185 T HN 0.145 nan 8.240 nan 0.000 0.489 186 G N 1.479 110.332 108.800 0.089 0.000 2.180 186 G HA2 -0.241 3.736 3.960 0.028 0.000 0.263 186 G HA3 -0.241 3.736 3.960 0.028 0.000 0.263 186 G C 0.020 175.025 174.900 0.176 0.000 0.989 186 G CA 0.452 45.626 45.100 0.124 0.000 0.692 186 G HN 0.683 nan 8.290 nan 0.000 0.526 187 I N 1.417 122.110 120.570 0.205 0.000 2.312 187 I HA 0.361 4.547 4.170 0.028 0.000 0.290 187 I C -0.694 175.546 176.117 0.205 0.000 1.008 187 I CA -0.755 60.654 61.300 0.182 0.000 1.226 187 I CB 1.208 39.302 38.000 0.157 0.000 1.371 187 I HN -0.078 nan 8.210 nan 0.000 0.468 188 D N 7.816 128.319 120.400 0.172 0.000 2.252 188 D HA 0.410 5.067 4.640 0.028 0.000 0.245 188 D C -2.392 173.902 176.300 -0.011 0.000 1.009 188 D CA -1.525 52.586 54.000 0.184 0.000 0.870 188 D CB 1.472 42.455 40.800 0.305 0.000 1.251 188 D HN 0.134 nan 8.370 nan 0.000 0.460 189 P HA 0.046 nan 4.420 nan 0.000 0.267 189 P C 0.173 177.310 177.300 -0.272 0.000 1.200 189 P CA -0.076 62.718 63.100 -0.509 0.000 0.772 189 P CB 0.284 31.198 31.700 -1.310 0.000 0.855 190 T N 0.008 114.456 114.554 -0.177 0.000 2.766 190 T HA 0.054 4.421 4.350 0.028 0.000 0.295 190 T C 1.134 175.914 174.700 0.133 0.000 1.024 190 T CA -0.572 61.528 62.100 0.001 0.000 1.018 190 T CB 0.202 69.040 68.868 -0.049 0.000 1.002 190 T HN 0.175 nan 8.240 nan 0.000 0.532 191 L N 0.698 122.063 121.223 0.237 0.000 2.042 191 L HA -0.034 4.323 4.340 0.028 0.000 0.210 191 L C 2.585 179.588 176.870 0.222 0.000 1.076 191 L CA 1.861 56.894 54.840 0.322 0.000 0.749 191 L CB -1.231 40.952 42.059 0.206 0.000 0.893 191 L HN 0.871 nan 8.230 nan 0.000 0.432 192 E N -1.024 119.229 120.200 0.088 0.000 2.110 192 E HA -0.272 4.094 4.350 0.028 0.000 0.193 192 E C 2.170 178.762 176.600 -0.014 0.000 0.988 192 E CA 1.483 57.901 56.400 0.029 0.000 0.804 192 E CB -0.144 29.540 29.700 -0.027 0.000 0.745 192 E HN 0.663 nan 8.360 nan 0.000 0.458 193 Q N -0.436 119.283 119.800 -0.135 0.000 2.079 193 Q HA -0.159 4.198 4.340 0.028 0.000 0.200 193 Q C 1.849 177.882 176.000 0.055 0.000 0.974 193 Q CA 1.255 56.866 55.803 -0.319 0.000 0.840 193 Q CB -0.169 28.178 28.738 -0.652 0.000 0.898 193 Q HN 0.414 nan 8.270 nan 0.000 0.430 194 W N 1.273 122.661 121.300 0.146 0.000 2.338 194 W HA -0.241 4.436 4.660 0.028 0.000 0.304 194 W C 2.358 179.001 176.519 0.207 0.000 1.212 194 W CA 0.921 58.429 57.345 0.272 0.000 1.264 194 W CB -0.001 29.623 29.460 0.272 0.000 1.142 194 W HN 0.250 nan 8.180 nan 0.000 0.512 195 Q N -0.821 119.189 119.800 0.351 0.000 2.119 195 Q HA -0.162 4.195 4.340 0.028 0.000 0.201 195 Q C 2.055 178.114 176.000 0.099 0.000 0.972 195 Q CA 2.040 57.942 55.803 0.164 0.000 0.847 195 Q CB -0.566 28.239 28.738 0.112 0.000 0.903 195 Q HN 0.199 nan 8.270 nan 0.000 0.433 196 T N 1.297 115.936 114.554 0.142 0.000 2.746 196 T HA -0.097 4.270 4.350 0.028 0.000 0.267 196 T C 1.831 176.638 174.700 0.178 0.000 1.039 196 T CA 0.887 63.081 62.100 0.157 0.000 1.142 196 T CB -0.175 68.837 68.868 0.240 0.000 0.866 196 T HN 0.170 nan 8.240 nan 0.000 0.444 197 L N 0.732 122.134 121.223 0.298 0.000 2.083 197 L HA -0.075 4.282 4.340 0.028 0.000 0.209 197 L C 3.022 179.891 176.870 -0.002 0.000 1.083 197 L CA 1.137 56.172 54.840 0.326 0.000 0.752 197 L CB -0.664 41.725 42.059 0.549 0.000 0.899 197 L HN 0.235 nan 8.230 nan 0.000 0.433 198 A N -0.250 122.331 122.820 -0.399 0.000 1.877 198 A HA -0.282 4.054 4.320 0.028 0.000 0.216 198 A C 2.230 179.577 177.584 -0.395 0.000 1.186 198 A CA 1.936 53.395 52.037 -0.964 0.000 0.620 198 A CB -0.522 18.034 19.000 -0.741 0.000 0.822 198 A HN 0.410 nan 8.150 nan 0.000 0.443 199 Q N -0.722 118.941 119.800 -0.229 0.000 2.079 199 Q HA -0.099 4.258 4.340 0.028 0.000 0.200 199 Q C 1.831 177.700 176.000 -0.219 0.000 0.974 199 Q CA 1.629 57.316 55.803 -0.194 0.000 0.840 199 Q CB -0.480 28.189 28.738 -0.115 0.000 0.898 199 Q HN 0.475 nan 8.270 nan 0.000 0.430 200 L N 0.239 121.350 121.223 -0.187 0.000 2.046 200 L HA -0.153 4.204 4.340 0.028 0.000 0.208 200 L C 2.233 178.730 176.870 -0.621 0.000 1.077 200 L CA 2.404 57.064 54.840 -0.299 0.000 0.747 200 L CB -0.973 40.991 42.059 -0.159 0.000 0.896 200 L HN 0.441 nan 8.230 nan 0.000 0.432 201 S N -2.017 113.405 115.700 -0.463 0.000 2.382 201 S HA -0.159 4.327 4.470 0.028 0.000 0.228 201 S C 1.974 176.406 174.600 -0.280 0.000 1.027 201 S CA 1.295 59.246 58.200 -0.414 0.000 0.991 201 S CB -1.217 62.331 63.200 0.581 0.000 0.823 201 S HN 0.255 nan 8.310 nan 0.000 0.469 202 V N 2.492 122.220 119.914 -0.310 0.000 2.295 202 V HA -0.177 3.960 4.120 0.028 0.000 0.246 202 V C 2.765 178.689 176.094 -0.283 0.000 1.049 202 V CA 2.176 64.263 62.300 -0.354 0.000 1.024 202 V CB -0.848 30.722 31.823 -0.421 0.000 0.648 202 V HN 0.545 nan 8.190 nan 0.000 0.447 203 E N -0.265 119.748 120.200 -0.311 0.000 2.110 203 E HA -0.182 4.185 4.350 0.028 0.000 0.193 203 E C 2.029 178.458 176.600 -0.285 0.000 0.988 203 E CA 0.868 57.114 56.400 -0.257 0.000 0.804 203 E CB -0.051 29.509 29.700 -0.234 0.000 0.745 203 E HN 0.416 nan 8.360 nan 0.000 0.458 204 K N -0.697 119.410 120.400 -0.488 0.000 2.393 204 K HA 0.074 4.411 4.320 0.028 0.000 0.193 204 K C 1.004 177.398 176.600 -0.344 0.000 1.026 204 K CA 0.718 56.696 56.287 -0.515 0.000 1.064 204 K CB 0.952 32.874 32.500 -0.964 0.000 0.833 204 K HN 0.255 nan 8.250 nan 0.000 0.521 205 G N 1.800 110.447 108.800 -0.255 0.000 2.176 205 G HA2 -0.176 3.800 3.960 0.028 0.000 0.252 205 G HA3 -0.176 3.800 3.960 0.028 0.000 0.252 205 G C -0.369 174.647 174.900 0.193 0.000 1.024 205 G CA -0.157 44.939 45.100 -0.006 0.000 0.755 205 G HN 0.088 nan 8.290 nan 0.000 0.507 206 W N -0.965 120.429 121.300 0.158 0.000 2.184 206 W HA 0.654 5.331 4.660 0.028 0.000 0.338 206 W C 0.374 177.040 176.519 0.244 0.000 1.257 206 W CA -1.638 55.814 57.345 0.179 0.000 1.243 206 W CB 0.385 29.960 29.460 0.193 0.000 1.122 206 W HN 0.190 nan 8.180 nan 0.000 0.585 207 L N 5.468 126.954 121.223 0.438 0.000 2.257 207 L HA 0.453 4.810 4.340 0.028 0.000 0.290 207 L C -2.359 174.718 176.870 0.345 0.000 1.044 207 L CA -2.142 52.909 54.840 0.353 0.000 0.810 207 L CB 0.544 42.758 42.059 0.259 0.000 1.193 207 L HN 0.001 nan 8.230 nan 0.000 0.425 208 P HA 0.191 nan 4.420 nan 0.000 0.280 208 P C -1.373 176.111 177.300 0.306 0.000 1.244 208 P CA -0.288 63.055 63.100 0.406 0.000 0.784 208 P CB 0.833 32.806 31.700 0.455 0.000 0.913 209 L N 5.335 126.666 121.223 0.181 0.000 2.342 209 L HA 0.489 4.845 4.340 0.028 0.000 0.276 209 L C -1.485 175.442 176.870 0.095 0.000 0.997 209 L CA -0.609 54.341 54.840 0.183 0.000 0.838 209 L CB 0.107 42.238 42.059 0.120 0.000 1.224 209 L HN 0.233 nan 8.230 nan 0.000 0.416 210 F N 3.539 123.601 119.950 0.187 0.000 2.410 210 F HA 0.269 4.812 4.527 0.028 0.000 0.348 210 F C 0.716 176.608 175.800 0.154 0.000 1.106 210 F CA -0.057 58.046 58.000 0.172 0.000 1.163 210 F CB 0.974 40.104 39.000 0.217 0.000 1.129 210 F HN 0.445 nan 8.300 nan 0.000 0.516 211 D N 4.408 124.888 120.400 0.134 0.000 2.349 211 D HA 0.200 4.857 4.640 0.028 0.000 0.232 211 D C -1.356 174.948 176.300 0.007 0.000 1.071 211 D CA -0.231 53.816 54.000 0.078 0.000 0.832 211 D CB 0.328 41.112 40.800 -0.026 0.000 1.086 211 D HN 0.292 nan 8.370 nan 0.000 0.504 212 F N 2.699 122.666 119.950 0.028 0.000 2.451 212 F HA 0.422 4.966 4.527 0.028 0.000 0.367 212 F C 0.911 176.626 175.800 -0.142 0.000 1.100 212 F CA -0.550 57.456 58.000 0.009 0.000 1.171 212 F CB 1.576 40.562 39.000 -0.024 0.000 1.405 212 F HN 0.548 nan 8.300 nan 0.000 0.482 213 A N 2.119 124.869 122.820 -0.116 0.000 2.308 213 A HA 0.161 4.498 4.320 0.028 0.000 0.217 213 A C 0.015 177.171 177.584 -0.713 0.000 1.216 213 A CA 0.473 52.200 52.037 -0.518 0.000 0.864 213 A CB -0.246 18.238 19.000 -0.859 0.000 0.902 213 A HN 0.665 nan 8.150 nan 0.000 0.499 214 Y N -0.501 119.895 120.300 0.160 0.000 2.712 214 Y HA 0.281 4.849 4.550 0.029 0.000 0.250 214 Y C 0.480 176.635 175.900 0.425 0.000 1.101 214 Y CA -0.840 57.414 58.100 0.257 0.000 1.118 214 Y CB -0.116 38.400 38.460 0.093 0.000 1.203 214 Y HN 0.351 nan 8.280 nan 0.000 0.587 215 Q N 0.913 120.971 119.800 0.429 0.000 2.274 215 Q HA 0.351 4.707 4.340 0.028 0.000 0.280 215 Q C 1.187 177.332 176.000 0.242 0.000 1.047 215 Q CA 1.571 57.587 55.803 0.355 0.000 0.907 215 Q CB 0.394 29.248 28.738 0.194 0.000 1.171 215 Q HN 0.789 nan 8.270 nan 0.000 0.381 216 G N 3.250 112.139 108.800 0.148 0.000 2.213 216 G HA2 -0.268 3.708 3.960 0.028 0.000 0.226 216 G HA3 -0.268 3.708 3.960 0.028 0.000 0.226 216 G C 0.194 175.004 174.900 -0.150 0.000 0.992 216 G CA 0.099 45.154 45.100 -0.075 0.000 0.632 216 G HN 0.660 nan 8.290 nan 0.000 0.511 217 F N 1.300 121.294 119.950 0.073 0.000 2.746 217 F HA 0.585 5.127 4.527 0.026 0.000 0.297 217 F C 2.444 178.271 175.800 0.046 0.000 1.113 217 F CA 1.277 59.305 58.000 0.047 0.000 1.367 217 F CB 0.325 39.383 39.000 0.098 0.000 1.111 217 F HN 0.363 nan 8.300 nan 0.000 0.590 218 A N 0.348 123.309 122.820 0.236 0.000 1.922 218 A HA 0.152 4.488 4.320 0.028 0.000 0.216 218 A C 2.072 179.723 177.584 0.111 0.000 1.370 218 A CA 0.742 52.885 52.037 0.176 0.000 0.627 218 A CB -0.065 19.058 19.000 0.205 0.000 1.060 218 A HN 0.217 nan 8.150 nan 0.000 0.487 219 R N -2.107 118.449 120.500 0.094 0.000 2.383 219 R HA 0.389 4.746 4.340 0.028 0.000 0.205 219 R C 0.439 176.742 176.300 0.005 0.000 0.875 219 R CA 0.624 56.754 56.100 0.050 0.000 1.039 219 R CB 1.225 31.566 30.300 0.068 0.000 1.267 219 R HN 0.614 nan 8.270 nan 0.000 0.635 220 G N -0.614 108.190 108.800 0.007 0.000 2.338 220 G HA2 0.142 4.119 3.960 0.028 0.000 0.295 220 G HA3 0.142 4.119 3.960 0.028 0.000 0.295 220 G C -0.072 174.814 174.900 -0.024 0.000 1.461 220 G CA -0.885 44.187 45.100 -0.047 0.000 0.817 220 G HN -0.046 nan 8.290 nan 0.000 0.556 221 L N -0.023 121.162 121.223 -0.063 0.000 2.012 221 L HA -0.049 4.308 4.340 0.028 0.000 0.210 221 L C 2.792 179.656 176.870 -0.011 0.000 1.073 221 L CA 1.412 56.236 54.840 -0.026 0.000 0.748 221 L CB -0.180 41.861 42.059 -0.030 0.000 0.891 221 L HN 0.559 nan 8.230 nan 0.000 0.431 222 E N 0.065 120.254 120.200 -0.018 0.000 2.046 222 E HA -0.185 4.182 4.350 0.028 0.000 0.190 222 E C 2.119 178.724 176.600 0.009 0.000 0.982 222 E CA 1.015 57.406 56.400 -0.015 0.000 0.800 222 E CB -0.106 29.586 29.700 -0.014 0.000 0.756 222 E HN 0.464 nan 8.360 nan 0.000 0.449 223 E N 1.130 121.346 120.200 0.027 0.000 2.085 223 E HA -0.170 4.197 4.350 0.028 0.000 0.194 223 E C 1.602 178.263 176.600 0.101 0.000 0.994 223 E CA 1.338 57.774 56.400 0.060 0.000 0.801 223 E CB -0.124 29.614 29.700 0.063 0.000 0.743 223 E HN 0.164 nan 8.360 nan 0.000 0.453 224 D N -0.540 119.932 120.400 0.119 0.000 2.312 224 D HA -0.021 4.636 4.640 0.028 0.000 0.211 224 D C 1.203 177.658 176.300 0.258 0.000 0.964 224 D CA 1.043 55.172 54.000 0.215 0.000 0.877 224 D CB -0.025 40.925 40.800 0.249 0.000 0.924 224 D HN 0.213 nan 8.370 nan 0.000 0.515 225 A N 0.180 123.063 122.820 0.104 0.000 2.275 225 A HA 0.048 4.385 4.320 0.028 0.000 0.212 225 A C 1.750 179.304 177.584 -0.050 0.000 1.201 225 A CA 0.025 52.060 52.037 -0.003 0.000 0.843 225 A CB -0.115 18.760 19.000 -0.208 0.000 0.873 225 A HN 0.065 nan 8.150 nan 0.000 0.492 226 E N 0.030 120.221 120.200 -0.015 0.000 2.118 226 E HA -0.151 4.216 4.350 0.028 0.000 0.195 226 E C 2.074 178.576 176.600 -0.163 0.000 0.992 226 E CA 1.022 57.399 56.400 -0.038 0.000 0.804 226 E CB -0.210 29.517 29.700 0.044 0.000 0.741 226 E HN 0.610 nan 8.360 nan 0.000 0.458 227 G N 1.447 109.974 108.800 -0.455 0.000 2.414 227 G HA2 -0.254 3.722 3.960 0.028 0.000 0.215 227 G HA3 -0.254 3.722 3.960 0.028 0.000 0.215 227 G C 1.550 175.998 174.900 -0.753 0.000 1.188 227 G CA 0.653 45.048 45.100 -1.175 0.000 0.783 227 G HN 0.179 nan 8.290 nan 0.000 0.537 228 L N 0.755 121.524 121.223 -0.757 0.000 2.043 228 L HA -0.032 4.325 4.340 0.028 0.000 0.212 228 L C 2.798 179.455 176.870 -0.355 0.000 1.075 228 L CA 1.870 56.145 54.840 -0.941 0.000 0.752 228 L CB -0.549 41.171 42.059 -0.565 0.000 0.891 228 L HN 0.156 nan 8.230 nan 0.000 0.432 229 R N -0.610 119.787 120.500 -0.173 0.000 2.115 229 R HA -0.036 4.321 4.340 0.028 0.000 0.230 229 R C 2.266 178.579 176.300 0.022 0.000 1.111 229 R CA 1.064 57.153 56.100 -0.018 0.000 0.976 229 R CB -0.581 29.715 30.300 -0.006 0.000 0.870 229 R HN 0.551 nan 8.270 nan 0.000 0.445 230 A N 0.603 123.440 122.820 0.029 0.000 1.933 230 A HA -0.155 4.182 4.320 0.028 0.000 0.218 230 A C 1.819 179.490 177.584 0.146 0.000 1.175 230 A CA 1.170 53.265 52.037 0.097 0.000 0.628 230 A CB -0.505 18.588 19.000 0.155 0.000 0.814 230 A HN 0.188 nan 8.150 nan 0.000 0.444 231 F N 0.056 120.010 119.950 0.007 0.000 2.146 231 F HA -0.025 4.519 4.527 0.029 0.000 0.298 231 F C 2.756 178.654 175.800 0.163 0.000 1.096 231 F CA 0.997 59.081 58.000 0.140 0.000 1.275 231 F CB -0.459 38.582 39.000 0.068 0.000 1.008 231 F HN 0.248 nan 8.300 nan 0.000 0.480 232 A N -0.351 122.593 122.820 0.206 0.000 2.015 232 A HA -0.006 4.331 4.320 0.028 0.000 0.219 232 A C 2.311 179.933 177.584 0.064 0.000 1.163 232 A CA 1.442 53.544 52.037 0.108 0.000 0.646 232 A CB -1.156 17.855 19.000 0.018 0.000 0.806 232 A HN 0.290 nan 8.150 nan 0.000 0.448 233 A N -1.299 121.556 122.820 0.059 0.000 2.066 233 A HA 0.042 4.379 4.320 0.028 0.000 0.218 233 A C 2.011 179.600 177.584 0.009 0.000 1.157 233 A CA 1.544 53.590 52.037 0.016 0.000 0.670 233 A CB -0.276 18.730 19.000 0.009 0.000 0.804 233 A HN 0.433 nan 8.150 nan 0.000 0.453 234 M N -0.921 118.702 119.600 0.039 0.000 2.514 234 M HA 0.180 4.677 4.480 0.028 0.000 0.258 234 M C 0.004 176.226 176.300 -0.130 0.000 1.159 234 M CA 0.563 55.821 55.300 -0.070 0.000 1.116 234 M CB -0.376 32.123 32.600 -0.167 0.000 1.333 234 M HN 0.340 nan 8.290 nan 0.000 0.487 235 H N 0.473 119.556 119.070 0.021 0.000 2.472 235 H HA 0.284 4.857 4.556 0.028 0.000 0.338 235 H C 0.393 175.749 175.328 0.046 0.000 1.133 235 H CA -0.263 55.822 56.048 0.063 0.000 1.216 235 H CB 2.109 31.971 29.762 0.168 0.000 1.497 235 H HN 0.028 nan 8.280 nan 0.000 0.500 236 K N 1.259 121.747 120.400 0.147 0.000 2.103 236 K HA -0.027 4.310 4.320 0.028 0.000 0.204 236 K C -0.023 176.659 176.600 0.137 0.000 1.052 236 K CA 1.096 57.444 56.287 0.102 0.000 0.945 236 K CB 0.364 32.909 32.500 0.076 0.000 0.722 236 K HN 0.593 nan 8.250 nan 0.000 0.443 237 E N 0.388 120.717 120.200 0.215 0.000 2.266 237 E HA 0.438 4.805 4.350 0.028 0.000 0.268 237 E C -1.251 175.498 176.600 0.248 0.000 0.879 237 E CA -0.744 55.782 56.400 0.210 0.000 0.762 237 E CB 1.922 31.750 29.700 0.212 0.000 1.199 237 E HN -0.040 nan 8.360 nan 0.000 0.422 238 L N -1.097 120.261 121.223 0.225 0.000 2.999 238 L HA 0.645 5.002 4.340 0.028 0.000 0.274 238 L C -1.636 175.391 176.870 0.263 0.000 1.044 238 L CA -0.821 54.174 54.840 0.258 0.000 0.943 238 L CB 0.990 43.209 42.059 0.267 0.000 1.522 238 L HN 0.529 nan 8.230 nan 0.000 0.400 239 I N 0.645 121.393 120.570 0.298 0.000 2.582 239 I HA 0.736 4.923 4.170 0.028 0.000 0.292 239 I C -1.115 175.191 176.117 0.315 0.000 1.066 239 I CA -1.117 60.350 61.300 0.278 0.000 1.053 239 I CB 2.366 40.530 38.000 0.274 0.000 1.241 239 I HN 0.419 nan 8.210 nan 0.000 0.421 240 V N 4.194 124.269 119.914 0.269 0.000 2.540 240 V HA 0.676 4.812 4.120 0.028 0.000 0.302 240 V C -0.007 176.209 176.094 0.203 0.000 1.035 240 V CA -0.624 61.838 62.300 0.270 0.000 0.873 240 V CB 1.683 33.599 31.823 0.154 0.000 0.992 240 V HN 0.812 nan 8.190 nan 0.000 0.428 241 A N 3.665 126.616 122.820 0.219 0.000 2.277 241 A HA 0.784 5.121 4.320 0.028 0.000 0.318 241 A C 0.207 177.853 177.584 0.103 0.000 1.339 241 A CA -0.339 51.790 52.037 0.152 0.000 0.875 241 A CB 0.649 19.750 19.000 0.168 0.000 1.158 241 A HN 1.013 nan 8.150 nan 0.000 0.514 242 S N 1.475 117.185 115.700 0.016 0.000 2.621 242 S HA 0.845 5.332 4.470 0.028 0.000 0.302 242 S C -0.144 174.330 174.600 -0.209 0.000 1.093 242 S CA -0.494 57.646 58.200 -0.099 0.000 1.017 242 S CB 1.767 64.833 63.200 -0.223 0.000 1.077 242 S HN 1.132 nan 8.310 nan 0.000 0.517 243 S N 0.242 115.748 115.700 -0.323 0.000 2.536 243 S HA 0.581 5.068 4.470 0.028 0.000 0.287 243 S C -1.314 173.031 174.600 -0.425 0.000 1.101 243 S CA -0.622 57.393 58.200 -0.309 0.000 0.950 243 S CB 0.732 63.778 63.200 -0.257 0.000 1.056 243 S HN 0.685 nan 8.310 nan 0.000 0.481 244 Y N 2.117 122.418 120.300 0.002 0.000 2.555 244 Y HA 0.369 4.938 4.550 0.032 0.000 0.259 244 Y C 1.632 177.540 175.900 0.013 0.000 1.179 244 Y CA -0.160 57.981 58.100 0.069 0.000 1.230 244 Y CB -0.011 38.422 38.460 -0.044 0.000 1.146 244 Y HN 0.629 nan 8.280 nan 0.000 0.526 248 F N 1.478 121.577 119.950 0.249 0.000 2.682 248 F HA 0.574 5.115 4.527 0.023 0.000 0.308 248 F C 1.603 177.433 175.800 0.050 0.000 1.093 248 F CA 0.323 58.423 58.000 0.166 0.000 1.244 248 F CB 0.741 39.717 39.000 -0.041 0.000 1.052 248 F HN 0.243 nan 8.300 nan 0.000 0.573 249 G N 1.479 110.311 108.800 0.054 0.000 2.305 249 G HA2 -0.307 3.670 3.960 0.028 0.000 0.287 249 G HA3 -0.307 3.670 3.960 0.028 0.000 0.287 249 G C 0.525 175.387 174.900 -0.062 0.000 1.036 249 G CA 0.369 45.425 45.100 -0.073 0.000 0.887 249 G HN 0.443 nan 8.290 nan 0.000 0.505 250 L N -0.671 120.457 121.223 -0.157 0.000 2.965 250 L HA 0.267 4.624 4.340 0.028 0.000 0.254 250 L C 2.174 179.049 176.870 0.007 0.000 1.220 250 L CA -0.764 54.078 54.840 0.003 0.000 1.023 250 L CB -0.255 41.820 42.059 0.027 0.000 1.355 250 L HN 0.343 nan 8.230 nan 0.000 0.545 251 Y N 0.966 121.337 120.300 0.118 0.000 2.024 251 Y HA -0.443 4.122 4.550 0.025 0.000 0.257 251 Y C 2.496 178.431 175.900 0.058 0.000 1.233 251 Y CA 2.172 60.321 58.100 0.081 0.000 1.087 251 Y CB -0.875 37.634 38.460 0.082 0.000 0.905 251 Y HN 0.544 nan 8.280 nan 0.000 0.503 252 N N -0.241 118.610 118.700 0.251 0.000 2.515 252 N HA -0.104 4.652 4.740 0.028 0.000 0.185 252 N C 0.837 176.398 175.510 0.086 0.000 1.109 252 N CA 1.088 54.222 53.050 0.141 0.000 0.903 252 N CB -0.374 38.183 38.487 0.117 0.000 0.969 252 N HN 0.432 nan 8.380 nan 0.000 0.450 253 E N 0.533 120.783 120.200 0.084 0.000 2.442 253 E HA 0.042 4.408 4.350 0.028 0.000 0.195 253 E C -0.230 176.371 176.600 0.003 0.000 1.030 253 E CA 0.020 56.452 56.400 0.053 0.000 0.869 253 E CB 0.065 29.812 29.700 0.078 0.000 0.857 253 E HN 0.170 nan 8.360 nan 0.000 0.505 254 R N -0.336 120.168 120.500 0.007 0.000 2.983 254 R HA -0.106 4.251 4.340 0.028 0.000 0.272 254 R C -0.980 175.288 176.300 -0.054 0.000 0.926 254 R CA 0.179 56.263 56.100 -0.027 0.000 0.667 254 R CB -2.982 27.281 30.300 -0.062 0.000 1.540 254 R HN -0.075 nan 8.270 nan 0.000 0.467 255 V N 0.694 120.604 119.914 -0.006 0.000 2.357 255 V HA 0.841 4.978 4.120 0.028 0.000 0.281 255 V C 1.008 177.222 176.094 0.201 0.000 1.015 255 V CA 0.029 62.350 62.300 0.036 0.000 0.827 255 V CB 1.996 33.835 31.823 0.026 0.000 1.018 255 V HN 0.722 nan 8.190 nan 0.000 0.432 256 G N 2.779 111.697 108.800 0.198 0.000 2.827 256 G HA2 0.938 4.915 3.960 0.028 0.000 0.296 256 G HA3 0.938 4.915 3.960 0.028 0.000 0.296 256 G C -1.392 173.702 174.900 0.324 0.000 1.362 256 G CA -0.228 44.991 45.100 0.199 0.000 0.809 256 G HN 1.103 nan 8.290 nan 0.000 0.522 257 A N -1.634 121.307 122.820 0.201 0.000 2.547 257 A HA 0.597 4.934 4.320 0.028 0.000 0.297 257 A C -1.184 176.493 177.584 0.156 0.000 1.056 257 A CA -0.371 51.817 52.037 0.252 0.000 0.688 257 A CB 1.383 20.524 19.000 0.235 0.000 1.282 257 A HN 1.653 nan 8.150 nan 0.000 0.400 258 C N 2.101 121.514 119.300 0.189 0.000 2.271 258 C HA 0.776 5.252 4.460 0.028 0.000 0.323 258 C C 0.109 175.206 174.990 0.179 0.000 1.245 258 C CA 0.076 59.199 59.018 0.175 0.000 1.548 258 C CB -0.558 27.290 27.740 0.181 0.000 2.214 258 C HN 0.787 nan 8.230 nan 0.000 0.477 259 T N 6.794 121.432 114.554 0.140 0.000 2.758 259 T HA 0.455 4.822 4.350 0.028 0.000 0.285 259 T C -0.592 174.193 174.700 0.142 0.000 0.981 259 T CA -0.221 61.952 62.100 0.121 0.000 0.965 259 T CB 1.075 69.999 68.868 0.095 0.000 0.927 259 T HN 0.595 nan 8.240 nan 0.000 0.448 260 L N 5.433 126.710 121.223 0.089 0.000 2.295 260 L HA 0.714 5.071 4.340 0.028 0.000 0.285 260 L C -0.957 175.946 176.870 0.056 0.000 1.035 260 L CA -0.417 54.470 54.840 0.078 0.000 0.806 260 L CB 1.229 43.312 42.059 0.040 0.000 1.214 260 L HN 0.418 nan 8.230 nan 0.000 0.426 261 V N 4.992 124.963 119.914 0.095 0.000 2.540 261 V HA 0.945 5.082 4.120 0.028 0.000 0.302 261 V C 0.023 176.162 176.094 0.074 0.000 1.035 261 V CA -0.111 62.216 62.300 0.044 0.000 0.873 261 V CB 1.074 32.911 31.823 0.023 0.000 0.992 261 V HN 1.031 nan 8.190 nan 0.000 0.428 262 A N 3.172 126.018 122.820 0.043 0.000 2.483 262 A HA 0.920 5.257 4.320 0.028 0.000 0.286 262 A C 1.073 178.679 177.584 0.037 0.000 1.207 262 A CA 0.076 52.154 52.037 0.069 0.000 0.764 262 A CB 1.171 20.223 19.000 0.087 0.000 1.341 262 A HN 1.173 nan 8.150 nan 0.000 0.428 263 A N -0.573 122.275 122.820 0.048 0.000 1.972 263 A HA 0.234 4.571 4.320 0.028 0.000 0.219 263 A C 0.567 178.155 177.584 0.007 0.000 1.169 263 A CA 2.448 54.501 52.037 0.028 0.000 0.635 263 A CB -0.777 18.244 19.000 0.035 0.000 0.810 263 A HN 1.070 nan 8.150 nan 0.000 0.446 264 D N -4.892 115.515 120.400 0.010 0.000 2.677 264 D HA 0.412 5.068 4.640 0.028 0.000 0.298 264 D C 0.443 176.743 176.300 0.000 0.000 1.250 264 D CA 0.081 54.081 54.000 -0.001 0.000 0.888 264 D CB 0.277 41.080 40.800 0.005 0.000 1.397 264 D HN -0.154 nan 8.370 nan 0.000 0.461 265 S N -0.768 114.928 115.700 -0.006 0.000 2.383 265 S HA -0.166 4.321 4.470 0.028 0.000 0.227 265 S C 1.456 176.063 174.600 0.012 0.000 1.026 265 S CA 0.956 59.152 58.200 -0.007 0.000 0.981 265 S CB -0.344 62.849 63.200 -0.012 0.000 0.818 265 S HN 0.606 nan 8.310 nan 0.000 0.472 266 E N 1.616 121.827 120.200 0.019 0.000 2.077 266 E HA -0.144 4.223 4.350 0.028 0.000 0.193 266 E C 1.870 178.499 176.600 0.047 0.000 0.989 266 E CA 1.517 57.935 56.400 0.031 0.000 0.800 266 E CB -0.442 29.275 29.700 0.028 0.000 0.746 266 E HN 0.473 nan 8.360 nan 0.000 0.452 267 T N 0.649 115.232 114.554 0.048 0.000 2.812 267 T HA -0.086 4.281 4.350 0.028 0.000 0.264 267 T C 1.908 176.661 174.700 0.087 0.000 1.042 267 T CA 1.159 63.301 62.100 0.070 0.000 1.140 267 T CB -0.290 68.618 68.868 0.067 0.000 0.870 267 T HN 0.051 nan 8.240 nan 0.000 0.445 268 V N 1.811 121.762 119.914 0.061 0.000 2.427 268 V HA -0.138 3.999 4.120 0.028 0.000 0.248 268 V C 1.918 178.066 176.094 0.090 0.000 1.051 268 V CA 1.840 64.177 62.300 0.062 0.000 1.048 268 V CB -0.475 31.346 31.823 -0.003 0.000 0.666 268 V HN 0.354 nan 8.190 nan 0.000 0.456 269 D N -0.226 120.218 120.400 0.073 0.000 2.117 269 D HA -0.177 4.480 4.640 0.028 0.000 0.197 269 D C 2.233 178.627 176.300 0.156 0.000 0.987 269 D CA 1.529 55.597 54.000 0.113 0.000 0.829 269 D CB -0.289 40.555 40.800 0.072 0.000 0.961 269 D HN 0.424 nan 8.370 nan 0.000 0.460 270 R N 0.580 121.155 120.500 0.124 0.000 2.073 270 R HA -0.064 4.293 4.340 0.028 0.000 0.234 270 R C 2.100 178.499 176.300 0.165 0.000 1.134 270 R CA 1.490 57.664 56.100 0.123 0.000 0.952 270 R CB -0.162 30.198 30.300 0.099 0.000 0.850 270 R HN 0.107 nan 8.270 nan 0.000 0.433 271 A N 0.092 123.033 122.820 0.201 0.000 1.933 271 A HA -0.169 4.168 4.320 0.028 0.000 0.218 271 A C 1.960 179.691 177.584 0.245 0.000 1.175 271 A CA 1.103 53.318 52.037 0.296 0.000 0.628 271 A CB -0.719 18.487 19.000 0.344 0.000 0.814 271 A HN 0.512 nan 8.150 nan 0.000 0.444 272 F N 0.690 120.640 119.950 -0.001 0.000 2.293 272 F HA -0.069 4.474 4.527 0.027 0.000 0.300 272 F C 2.598 178.386 175.800 -0.020 0.000 1.086 272 F CA 1.137 59.089 58.000 -0.081 0.000 1.375 272 F CB -0.336 38.633 39.000 -0.053 0.000 1.045 272 F HN 0.238 nan 8.300 nan 0.000 0.516 273 S N -0.445 115.303 115.700 0.080 0.000 2.383 273 S HA -0.210 4.277 4.470 0.028 0.000 0.229 273 S C 2.047 176.623 174.600 -0.039 0.000 1.030 273 S CA 1.454 59.652 58.200 -0.004 0.000 1.002 273 S CB -0.236 62.998 63.200 0.057 0.000 0.829 273 S HN 0.482 nan 8.310 nan 0.000 0.467 274 Q N 0.093 119.931 119.800 0.064 0.000 2.187 274 Q HA 0.027 4.384 4.340 0.028 0.000 0.199 274 Q C 2.131 178.206 176.000 0.125 0.000 0.957 274 Q CA 0.895 56.778 55.803 0.134 0.000 0.857 274 Q CB -0.414 28.482 28.738 0.263 0.000 0.929 274 Q HN 0.648 nan 8.270 nan 0.000 0.453 275 M N 0.840 120.415 119.600 -0.042 0.000 2.117 275 M HA -0.205 4.291 4.480 0.028 0.000 0.262 275 M C 1.832 177.940 176.300 -0.319 0.000 1.065 275 M CA 1.564 56.712 55.300 -0.253 0.000 1.114 275 M CB 0.073 32.321 32.600 -0.588 0.000 1.361 275 M HN -0.015 nan 8.290 nan 0.000 0.408 276 K N 0.111 120.220 120.400 -0.485 0.000 2.032 276 K HA -0.164 4.173 4.320 0.028 0.000 0.209 276 K C 2.001 178.471 176.600 -0.216 0.000 1.048 276 K CA 1.623 57.680 56.287 -0.383 0.000 0.927 276 K CB -0.393 31.893 32.500 -0.356 0.000 0.712 276 K HN 0.477 nan 8.250 nan 0.000 0.441 277 A N 1.417 124.153 122.820 -0.140 0.000 1.940 277 A HA -0.150 4.187 4.320 0.028 0.000 0.219 277 A C 2.349 179.880 177.584 -0.087 0.000 1.176 277 A CA 1.929 53.912 52.037 -0.089 0.000 0.631 277 A CB -0.673 18.305 19.000 -0.036 0.000 0.814 277 A HN 0.367 nan 8.150 nan 0.000 0.446 278 A N -0.329 122.457 122.820 -0.056 0.000 1.933 278 A HA -0.040 4.297 4.320 0.028 0.000 0.218 278 A C 2.099 179.609 177.584 -0.124 0.000 1.175 278 A CA 1.474 53.491 52.037 -0.034 0.000 0.628 278 A CB -0.522 18.514 19.000 0.060 0.000 0.814 278 A HN 0.506 nan 8.150 nan 0.000 0.444 279 I N -1.139 119.306 120.570 -0.208 0.000 2.286 279 I HA -0.200 3.987 4.170 0.028 0.000 0.245 279 I C 2.644 178.469 176.117 -0.487 0.000 1.104 279 I CA 1.387 62.432 61.300 -0.425 0.000 1.397 279 I CB -0.287 37.485 38.000 -0.381 0.000 1.072 279 I HN 0.375 nan 8.210 nan 0.000 0.417 280 R N 1.545 121.864 120.500 -0.301 0.000 2.103 280 R HA -0.207 4.150 4.340 0.028 0.000 0.242 280 R C 2.037 178.218 176.300 -0.199 0.000 1.142 280 R CA 1.909 57.868 56.100 -0.235 0.000 0.960 280 R CB -0.254 29.949 30.300 -0.161 0.000 0.858 280 R HN 0.362 nan 8.270 nan 0.000 0.439 281 A N 0.079 122.803 122.820 -0.160 0.000 2.238 281 A HA -0.030 4.307 4.320 0.028 0.000 0.208 281 A C 1.418 178.944 177.584 -0.097 0.000 1.177 281 A CA 0.632 52.607 52.037 -0.104 0.000 0.804 281 A CB -0.252 18.708 19.000 -0.067 0.000 0.823 281 A HN 0.448 nan 8.150 nan 0.000 0.482 282 N N -0.706 117.891 118.700 -0.171 0.000 2.652 282 N HA 0.033 4.789 4.740 0.028 0.000 0.226 282 N C 0.874 176.354 175.510 -0.050 0.000 1.023 282 N CA 1.586 54.575 53.050 -0.102 0.000 1.126 282 N CB 0.049 38.476 38.487 -0.099 0.000 1.476 282 N HN 0.450 nan 8.380 nan 0.000 0.537 283 Y N -1.623 118.672 120.300 -0.008 0.000 2.626 283 Y HA 0.592 5.160 4.550 0.029 0.000 0.248 283 Y C 1.116 177.010 175.900 -0.011 0.000 1.147 283 Y CA 0.252 58.349 58.100 -0.004 0.000 1.219 283 Y CB -0.004 38.458 38.460 0.004 0.000 1.279 283 Y HN 0.108 nan 8.280 nan 0.000 0.541 284 S N 0.991 116.517 115.700 -0.290 0.000 1.476 284 S HA -0.299 4.188 4.470 0.028 0.000 0.242 284 S C -0.171 174.332 174.600 -0.161 0.000 0.711 284 S CA 1.918 60.002 58.200 -0.193 0.000 1.268 284 S CB -1.785 61.356 63.200 -0.099 0.000 1.523 284 S HN 1.053 nan 8.310 nan 0.000 0.510 285 N N 0.737 119.472 118.700 0.059 0.000 3.043 285 N HA 0.656 5.413 4.740 0.028 0.000 0.243 285 N C -3.392 172.326 175.510 0.346 0.000 1.347 285 N CA -1.067 52.076 53.050 0.155 0.000 0.896 285 N CB 1.490 40.028 38.487 0.085 0.000 1.501 285 N HN 0.302 nan 8.380 nan 0.000 0.504 286 P HA 0.453 nan 4.420 nan 0.000 0.283 286 P C -2.743 174.562 177.300 0.008 0.000 1.271 286 P CA -1.517 61.658 63.100 0.125 0.000 0.841 286 P CB 0.436 32.168 31.700 0.053 0.000 1.122 287 P HA 0.105 nan 4.420 nan 0.000 0.271 287 P C 0.426 177.672 177.300 -0.090 0.000 1.226 287 P CA 0.040 63.103 63.100 -0.061 0.000 0.765 287 P CB 0.607 32.261 31.700 -0.076 0.000 0.835 288 A N 3.336 126.124 122.820 -0.052 0.000 1.897 288 A HA -0.207 4.130 4.320 0.028 0.000 0.215 288 A C 2.147 179.680 177.584 -0.085 0.000 1.181 288 A CA 1.606 53.596 52.037 -0.080 0.000 0.620 288 A CB -1.564 17.411 19.000 -0.041 0.000 0.821 288 A HN 0.662 nan 8.150 nan 0.000 0.443 289 H N -0.237 118.768 119.070 -0.108 0.000 2.290 289 H HA -0.070 4.487 4.556 0.002 0.000 0.298 289 H C 2.177 177.434 175.328 -0.119 0.000 1.087 289 H CA 2.306 58.298 56.048 -0.093 0.000 1.291 289 H CB -0.532 29.191 29.762 -0.065 0.000 1.369 289 H HN 0.335 nan 8.280 nan 0.000 0.492 290 G N -0.359 108.363 108.800 -0.129 0.000 2.404 290 G HA2 -0.220 3.757 3.960 0.028 0.000 0.215 290 G HA3 -0.220 3.757 3.960 0.028 0.000 0.215 290 G C 1.893 176.595 174.900 -0.331 0.000 1.174 290 G CA 0.878 45.850 45.100 -0.212 0.000 0.780 290 G HN 0.617 nan 8.290 nan 0.000 0.537 291 A N 0.613 123.201 122.820 -0.387 0.000 1.969 291 A HA 0.069 4.406 4.320 0.028 0.000 0.218 291 A C 2.673 180.040 177.584 -0.363 0.000 1.169 291 A CA 2.107 53.791 52.037 -0.589 0.000 0.635 291 A CB -0.505 17.851 19.000 -1.072 0.000 0.810 291 A HN 0.296 nan 8.150 nan 0.000 0.445 292 S N -0.412 115.108 115.700 -0.300 0.000 2.368 292 S HA -0.138 4.348 4.470 0.028 0.000 0.225 292 S C 1.907 176.365 174.600 -0.235 0.000 1.030 292 S CA 1.422 59.495 58.200 -0.212 0.000 0.999 292 S CB -0.447 62.647 63.200 -0.177 0.000 0.844 292 S HN 0.358 nan 8.310 nan 0.000 0.459 293 V N 1.413 121.127 119.914 -0.332 0.000 2.287 293 V HA -0.164 3.973 4.120 0.028 0.000 0.248 293 V C 2.314 178.187 176.094 -0.369 0.000 1.053 293 V CA 1.574 63.687 62.300 -0.312 0.000 1.027 293 V CB -0.723 30.901 31.823 -0.331 0.000 0.646 293 V HN 0.337 nan 8.190 nan 0.000 0.447 294 V N 0.135 119.717 119.914 -0.552 0.000 2.295 294 V HA -0.268 3.869 4.120 0.028 0.000 0.246 294 V C 2.678 178.453 176.094 -0.532 0.000 1.049 294 V CA 2.117 63.864 62.300 -0.923 0.000 1.024 294 V CB -1.102 30.010 31.823 -1.185 0.000 0.648 294 V HN 0.573 nan 8.190 nan 0.000 0.447 295 A N -0.518 122.148 122.820 -0.257 0.000 1.902 295 A HA -0.219 4.118 4.320 0.028 0.000 0.217 295 A C 2.393 179.881 177.584 -0.160 0.000 1.181 295 A CA 2.436 54.378 52.037 -0.157 0.000 0.623 295 A CB -0.986 17.997 19.000 -0.028 0.000 0.818 295 A HN 0.498 nan 8.150 nan 0.000 0.443 296 T N 0.297 114.759 114.554 -0.154 0.000 2.720 296 T HA -0.121 4.245 4.350 0.028 0.000 0.268 296 T C 1.789 176.398 174.700 -0.152 0.000 1.037 296 T CA 1.649 63.666 62.100 -0.138 0.000 1.144 296 T CB -0.382 68.422 68.868 -0.106 0.000 0.864 296 T HN 0.428 nan 8.240 nan 0.000 0.444 297 I N 0.407 120.881 120.570 -0.159 0.000 2.193 297 I HA -0.071 4.115 4.170 0.028 0.000 0.240 297 I C 2.218 178.277 176.117 -0.096 0.000 1.084 297 I CA 1.089 62.331 61.300 -0.098 0.000 1.365 297 I CB -0.284 37.690 38.000 -0.043 0.000 1.064 297 I HN 0.171 nan 8.210 nan 0.000 0.410 298 L N 0.314 121.431 121.223 -0.177 0.000 2.191 298 L HA -0.163 4.194 4.340 0.028 0.000 0.212 298 L C 2.381 179.199 176.870 -0.087 0.000 1.103 298 L CA 1.472 56.227 54.840 -0.142 0.000 0.769 298 L CB -0.519 41.397 42.059 -0.238 0.000 0.908 298 L HN 0.367 nan 8.230 nan 0.000 0.438 299 S N -2.038 113.601 115.700 -0.101 0.000 2.575 299 S HA 0.011 4.498 4.470 0.028 0.000 0.215 299 S C 0.609 175.168 174.600 -0.070 0.000 0.966 299 S CA -0.496 57.657 58.200 -0.078 0.000 0.911 299 S CB -0.265 62.887 63.200 -0.080 0.000 0.780 299 S HN 0.387 nan 8.310 nan 0.000 0.514 300 N N 0.823 119.481 118.700 -0.070 0.000 2.399 300 N HA 0.178 4.935 4.740 0.028 0.000 0.280 300 N C -0.719 174.770 175.510 -0.036 0.000 1.008 300 N CA -0.246 52.761 53.050 -0.072 0.000 0.894 300 N CB 1.798 40.216 38.487 -0.115 0.000 1.273 300 N HN -0.087 nan 8.380 nan 0.000 0.486 301 D N 3.023 123.406 120.400 -0.028 0.000 2.123 301 D HA -0.144 4.512 4.640 0.028 0.000 0.196 301 D C 1.681 177.979 176.300 -0.003 0.000 0.992 301 D CA 1.357 55.351 54.000 -0.010 0.000 0.833 301 D CB -0.072 40.720 40.800 -0.014 0.000 0.954 301 D HN 0.694 nan 8.370 nan 0.000 0.455 302 A N 0.748 123.558 122.820 -0.016 0.000 1.841 302 A HA -0.104 4.232 4.320 0.028 0.000 0.214 302 A C 2.450 180.038 177.584 0.006 0.000 1.195 302 A CA 0.947 52.978 52.037 -0.010 0.000 0.611 302 A CB -0.897 18.091 19.000 -0.021 0.000 0.835 302 A HN 0.188 nan 8.150 nan 0.000 0.443 303 L N -1.109 120.113 121.223 -0.002 0.000 2.042 303 L HA -0.205 4.152 4.340 0.028 0.000 0.210 303 L C 2.826 179.756 176.870 0.100 0.000 1.076 303 L CA 1.846 56.704 54.840 0.029 0.000 0.749 303 L CB -0.504 41.549 42.059 -0.009 0.000 0.893 303 L HN 0.446 nan 8.230 nan 0.000 0.432 304 R N 0.132 120.692 120.500 0.099 0.000 2.091 304 R HA -0.198 4.159 4.340 0.028 0.000 0.238 304 R C 2.330 178.742 176.300 0.188 0.000 1.136 304 R CA 1.492 57.718 56.100 0.210 0.000 0.959 304 R CB -0.221 30.164 30.300 0.143 0.000 0.856 304 R HN 0.378 nan 8.270 nan 0.000 0.437 305 A N 0.752 123.617 122.820 0.075 0.000 1.898 305 A HA -0.124 4.213 4.320 0.028 0.000 0.216 305 A C 2.109 179.685 177.584 -0.013 0.000 1.181 305 A CA 1.292 53.336 52.037 0.011 0.000 0.620 305 A CB -0.420 18.577 19.000 -0.005 0.000 0.819 305 A HN 0.331 nan 8.150 nan 0.000 0.442 306 I N -2.279 118.305 120.570 0.023 0.000 2.179 306 I HA -0.265 3.922 4.170 0.028 0.000 0.242 306 I C 2.419 178.533 176.117 -0.004 0.000 1.088 306 I CA 1.665 62.969 61.300 0.006 0.000 1.357 306 I CB -0.361 37.659 38.000 0.033 0.000 1.051 306 I HN 0.738 nan 8.210 nan 0.000 0.409 307 W N 2.317 123.543 121.300 -0.122 0.000 2.355 307 W HA -0.195 4.482 4.660 0.028 0.000 0.309 307 W C 2.338 178.704 176.519 -0.256 0.000 1.206 307 W CA 1.539 58.757 57.345 -0.211 0.000 1.284 307 W CB -0.318 28.997 29.460 -0.242 0.000 1.145 307 W HN 0.056 nan 8.180 nan 0.000 0.502 308 E N -0.239 119.619 120.200 -0.570 0.000 2.118 308 E HA -0.324 4.043 4.350 0.028 0.000 0.195 308 E C 2.001 178.234 176.600 -0.612 0.000 0.992 308 E CA 1.617 57.507 56.400 -0.851 0.000 0.804 308 E CB -0.339 29.102 29.700 -0.431 0.000 0.741 308 E HN 0.253 nan 8.360 nan 0.000 0.458 309 Q N 1.239 120.814 119.800 -0.375 0.000 2.123 309 Q HA -0.154 4.203 4.340 0.028 0.000 0.199 309 Q C 1.533 177.345 176.000 -0.313 0.000 0.966 309 Q CA 1.509 57.143 55.803 -0.282 0.000 0.845 309 Q CB 0.055 28.693 28.738 -0.167 0.000 0.907 309 Q HN 0.290 nan 8.270 nan 0.000 0.439 310 E N -0.383 119.616 120.200 -0.335 0.000 2.110 310 E HA -0.187 4.180 4.350 0.028 0.000 0.193 310 E C 1.792 178.126 176.600 -0.442 0.000 0.988 310 E CA 1.094 57.312 56.400 -0.303 0.000 0.804 310 E CB -0.203 29.371 29.700 -0.210 0.000 0.745 310 E HN 0.256 nan 8.360 nan 0.000 0.458 311 L N 0.993 121.798 121.223 -0.696 0.000 2.056 311 L HA -0.125 4.232 4.340 0.028 0.000 0.207 311 L C 2.175 178.665 176.870 -0.633 0.000 1.078 311 L CA 1.907 56.272 54.840 -0.792 0.000 0.749 311 L CB -0.749 40.646 42.059 -1.107 0.000 0.901 311 L HN 0.011 nan 8.230 nan 0.000 0.433 312 T N -0.253 113.993 114.554 -0.513 0.000 2.720 312 T HA -0.181 4.186 4.350 0.028 0.000 0.268 312 T C 1.471 176.013 174.700 -0.263 0.000 1.037 312 T CA 1.614 63.506 62.100 -0.347 0.000 1.144 312 T CB -0.381 68.321 68.868 -0.277 0.000 0.864 312 T HN 0.392 nan 8.240 nan 0.000 0.444 313 D N 0.903 121.156 120.400 -0.246 0.000 2.123 313 D HA -0.053 4.604 4.640 0.028 0.000 0.196 313 D C 2.093 178.305 176.300 -0.147 0.000 0.992 313 D CA 1.092 54.999 54.000 -0.155 0.000 0.833 313 D CB -0.310 40.415 40.800 -0.124 0.000 0.954 313 D HN 0.393 nan 8.370 nan 0.000 0.455 314 M N -0.111 119.310 119.600 -0.298 0.000 2.099 314 M HA -0.112 4.385 4.480 0.028 0.000 0.262 314 M C 2.368 178.593 176.300 -0.125 0.000 1.067 314 M CA 1.053 56.128 55.300 -0.376 0.000 1.124 314 M CB -0.190 31.929 32.600 -0.802 0.000 1.353 314 M HN -0.075 nan 8.290 nan 0.000 0.410 315 R N 0.667 121.020 120.500 -0.244 0.000 2.096 315 R HA -0.211 4.146 4.340 0.028 0.000 0.240 315 R C 1.996 178.288 176.300 -0.013 0.000 1.139 315 R CA 1.956 57.994 56.100 -0.104 0.000 0.952 315 R CB -0.207 29.968 30.300 -0.209 0.000 0.854 315 R HN 0.507 nan 8.270 nan 0.000 0.436 316 Q N -0.490 119.282 119.800 -0.047 0.000 2.119 316 Q HA -0.142 4.215 4.340 0.028 0.000 0.201 316 Q C 2.263 178.281 176.000 0.031 0.000 0.972 316 Q CA 1.213 57.009 55.803 -0.012 0.000 0.847 316 Q CB -0.119 28.598 28.738 -0.036 0.000 0.903 316 Q HN 0.309 nan 8.270 nan 0.000 0.433 317 R N 0.705 121.244 120.500 0.066 0.000 2.096 317 R HA -0.114 4.242 4.340 0.028 0.000 0.235 317 R C 2.100 178.465 176.300 0.109 0.000 1.127 317 R CA 1.023 57.187 56.100 0.106 0.000 0.968 317 R CB -0.123 30.292 30.300 0.191 0.000 0.861 317 R HN 0.239 nan 8.270 nan 0.000 0.440 318 I N 0.536 121.197 120.570 0.152 0.000 2.226 318 I HA -0.288 3.899 4.170 0.028 0.000 0.245 318 I C 2.541 178.694 176.117 0.060 0.000 1.100 318 I CA 1.198 62.567 61.300 0.113 0.000 1.374 318 I CB -0.218 37.878 38.000 0.160 0.000 1.057 318 I HN 0.216 nan 8.210 nan 0.000 0.413 319 Q N 1.149 120.985 119.800 0.059 0.000 2.096 319 Q HA -0.206 4.151 4.340 0.028 0.000 0.204 319 Q C 2.234 178.256 176.000 0.037 0.000 0.982 319 Q CA 1.798 57.627 55.803 0.044 0.000 0.850 319 Q CB -0.123 28.637 28.738 0.036 0.000 0.901 319 Q HN 0.325 nan 8.270 nan 0.000 0.422 320 R N -1.076 119.445 120.500 0.034 0.000 2.081 320 R HA -0.080 4.277 4.340 0.028 0.000 0.235 320 R C 2.140 178.458 176.300 0.031 0.000 1.131 320 R CA 1.484 57.601 56.100 0.029 0.000 0.960 320 R CB -0.241 30.074 30.300 0.026 0.000 0.856 320 R HN 0.352 nan 8.270 nan 0.000 0.436 321 M N 0.257 119.872 119.600 0.026 0.000 2.175 321 M HA -0.093 4.404 4.480 0.028 0.000 0.264 321 M C 2.050 178.373 176.300 0.039 0.000 1.063 321 M CA 1.482 56.792 55.300 0.015 0.000 1.119 321 M CB -0.761 31.823 32.600 -0.027 0.000 1.377 321 M HN 0.093 nan 8.290 nan 0.000 0.415 322 R N -0.135 120.386 120.500 0.035 0.000 2.083 322 R HA -0.220 4.137 4.340 0.028 0.000 0.237 322 R C 2.293 178.650 176.300 0.095 0.000 1.137 322 R CA 1.751 57.892 56.100 0.068 0.000 0.951 322 R CB -0.448 29.883 30.300 0.051 0.000 0.851 322 R HN 0.305 nan 8.270 nan 0.000 0.434 323 Q N 0.862 120.697 119.800 0.057 0.000 2.084 323 Q HA -0.136 4.221 4.340 0.028 0.000 0.202 323 Q C 1.894 177.916 176.000 0.037 0.000 0.978 323 Q CA 1.332 57.158 55.803 0.038 0.000 0.844 323 Q CB -0.230 28.523 28.738 0.026 0.000 0.898 323 Q HN 0.224 nan 8.270 nan 0.000 0.426 324 L N -0.374 120.880 121.223 0.051 0.000 2.093 324 L HA -0.020 4.337 4.340 0.028 0.000 0.208 324 L C 1.953 178.865 176.870 0.070 0.000 1.085 324 L CA 1.479 56.346 54.840 0.045 0.000 0.755 324 L CB -0.711 41.375 42.059 0.044 0.000 0.904 324 L HN 0.362 nan 8.230 nan 0.000 0.435 325 F N -0.792 119.106 119.950 -0.087 0.000 2.075 325 F HA -0.192 4.352 4.527 0.029 0.000 0.297 325 F C 2.218 177.914 175.800 -0.173 0.000 1.113 325 F CA 1.973 59.893 58.000 -0.133 0.000 1.218 325 F CB -0.653 38.266 39.000 -0.135 0.000 0.984 325 F HN -0.100 nan 8.300 nan 0.000 0.472 326 V N 0.961 120.788 119.914 -0.145 0.000 2.343 326 V HA -0.336 3.801 4.120 0.028 0.000 0.247 326 V C 2.211 178.187 176.094 -0.196 0.000 1.051 326 V CA 2.188 64.340 62.300 -0.248 0.000 1.036 326 V CB -0.881 30.884 31.823 -0.098 0.000 0.654 326 V HN 0.352 nan 8.190 nan 0.000 0.451 327 N N 0.050 118.684 118.700 -0.109 0.000 2.142 327 N HA -0.124 4.633 4.740 0.028 0.000 0.186 327 N C 1.907 177.353 175.510 -0.106 0.000 1.023 327 N CA 1.922 54.923 53.050 -0.080 0.000 0.852 327 N CB -0.675 37.788 38.487 -0.041 0.000 0.998 327 N HN 0.457 nan 8.380 nan 0.000 0.424 328 T N 1.582 116.059 114.554 -0.127 0.000 2.857 328 T HA 0.070 4.437 4.350 0.028 0.000 0.266 328 T C 2.125 176.705 174.700 -0.199 0.000 1.048 328 T CA 0.442 62.467 62.100 -0.126 0.000 1.139 328 T CB -0.171 68.647 68.868 -0.082 0.000 0.874 328 T HN 0.109 nan 8.240 nan 0.000 0.455 329 L N 0.827 121.837 121.223 -0.355 0.000 2.046 329 L HA -0.169 4.187 4.340 0.028 0.000 0.208 329 L C 2.872 179.613 176.870 -0.214 0.000 1.077 329 L CA 1.344 55.936 54.840 -0.414 0.000 0.747 329 L CB -0.492 41.086 42.059 -0.802 0.000 0.896 329 L HN 0.242 nan 8.230 nan 0.000 0.432 330 Q N 0.638 120.344 119.800 -0.155 0.000 2.050 330 Q HA -0.248 4.109 4.340 0.028 0.000 0.202 330 Q C 1.973 177.937 176.000 -0.060 0.000 0.980 330 Q CA 1.896 57.657 55.803 -0.070 0.000 0.840 330 Q CB -0.069 28.639 28.738 -0.050 0.000 0.898 330 Q HN 0.446 nan 8.270 nan 0.000 0.424 331 E N -0.412 119.747 120.200 -0.068 0.000 2.160 331 E HA -0.160 4.207 4.350 0.028 0.000 0.195 331 E C 1.387 177.957 176.600 -0.050 0.000 0.991 331 E CA 1.021 57.390 56.400 -0.051 0.000 0.810 331 E CB 0.067 29.739 29.700 -0.046 0.000 0.742 331 E HN 0.141 nan 8.360 nan 0.000 0.466 332 K N -0.409 119.947 120.400 -0.072 0.000 2.458 332 K HA 0.081 4.418 4.320 0.028 0.000 0.194 332 K C 0.811 177.380 176.600 -0.053 0.000 1.024 332 K CA 0.649 56.897 56.287 -0.066 0.000 1.108 332 K CB 0.728 33.173 32.500 -0.090 0.000 0.846 332 K HN 0.270 nan 8.250 nan 0.000 0.518 333 G N 0.892 109.666 108.800 -0.043 0.000 2.142 333 G HA2 -0.304 3.673 3.960 0.028 0.000 0.225 333 G HA3 -0.304 3.673 3.960 0.028 0.000 0.225 333 G C 0.974 175.869 174.900 -0.008 0.000 1.015 333 G CA 0.400 45.488 45.100 -0.020 0.000 0.716 333 G HN 0.346 nan 8.290 nan 0.000 0.508 334 A N 0.225 123.038 122.820 -0.011 0.000 1.933 334 A HA 0.116 4.453 4.320 0.028 0.000 0.218 334 A C 1.776 179.409 177.584 0.081 0.000 1.175 334 A CA 2.065 54.132 52.037 0.051 0.000 0.628 334 A CB -0.461 18.595 19.000 0.092 0.000 0.814 334 A HN 1.690 nan 8.150 nan 0.000 0.444 335 N N -1.575 117.158 118.700 0.056 0.000 2.714 335 N HA -0.236 4.521 4.740 0.028 0.000 0.250 335 N C -0.058 175.478 175.510 0.044 0.000 1.117 335 N CA 0.896 53.972 53.050 0.042 0.000 0.719 335 N CB -0.552 37.952 38.487 0.028 0.000 1.081 335 N HN 0.913 nan 8.380 nan 0.000 0.557 336 R N -0.304 120.238 120.500 0.071 0.000 2.799 336 R HA 0.412 4.769 4.340 0.028 0.000 0.270 336 R C -1.518 174.759 176.300 -0.038 0.000 1.010 336 R CA -0.839 55.257 56.100 -0.008 0.000 0.916 336 R CB 0.982 31.237 30.300 -0.074 0.000 1.228 336 R HN -0.100 nan 8.270 nan 0.000 0.469 337 D N 1.429 121.766 120.400 -0.105 0.000 2.339 337 D HA 0.145 4.802 4.640 0.028 0.000 0.256 337 D C -0.779 175.387 176.300 -0.223 0.000 1.214 337 D CA -0.108 53.852 54.000 -0.067 0.000 0.877 337 D CB 0.388 41.189 40.800 0.002 0.000 1.111 337 D HN 0.542 nan 8.370 nan 0.000 0.478 338 F N 1.568 121.419 119.950 -0.165 0.000 2.683 338 F HA 0.123 4.667 4.527 0.028 0.000 0.306 338 F C 2.179 177.602 175.800 -0.628 0.000 1.102 338 F CA -0.298 57.393 58.000 -0.515 0.000 1.244 338 F CB 0.490 39.202 39.000 -0.480 0.000 1.029 338 F HN 0.284 nan 8.300 nan 0.000 0.545 339 S N 0.660 116.276 115.700 -0.140 0.000 2.440 339 S HA -0.232 4.255 4.470 0.028 0.000 0.238 339 S C 1.965 176.535 174.600 -0.049 0.000 1.010 339 S CA 1.474 59.633 58.200 -0.069 0.000 0.972 339 S CB -0.686 62.521 63.200 0.012 0.000 0.774 339 S HN 0.616 nan 8.310 nan 0.000 0.501 340 F N 1.383 121.349 119.950 0.026 0.000 2.192 340 F HA -0.095 4.449 4.527 0.028 0.000 0.301 340 F C 1.738 177.607 175.800 0.115 0.000 1.079 340 F CA 0.560 58.594 58.000 0.057 0.000 1.303 340 F CB -0.863 38.145 39.000 0.013 0.000 1.024 340 F HN 0.101 nan 8.300 nan 0.000 0.494 341 I N 1.222 121.586 120.570 -0.345 0.000 2.264 341 I HA -0.259 3.928 4.170 0.028 0.000 0.248 341 I C 2.515 178.659 176.117 0.046 0.000 1.111 341 I CA 1.498 62.755 61.300 -0.072 0.000 1.382 341 I CB -1.047 36.904 38.000 -0.081 0.000 1.060 341 I HN 0.296 nan 8.210 nan 0.000 0.418 342 I N 0.570 121.153 120.570 0.022 0.000 2.394 342 I HA -0.261 3.926 4.170 0.028 0.000 0.251 342 I C 2.231 178.393 176.117 0.074 0.000 1.136 342 I CA 1.321 62.650 61.300 0.048 0.000 1.425 342 I CB -0.186 37.833 38.000 0.032 0.000 1.079 342 I HN 0.156 nan 8.210 nan 0.000 0.425 343 K N -0.049 120.411 120.400 0.101 0.000 2.400 343 K HA 0.073 4.410 4.320 0.028 0.000 0.194 343 K C 0.578 177.258 176.600 0.133 0.000 1.033 343 K CA 0.095 56.450 56.287 0.113 0.000 1.021 343 K CB 0.154 32.727 32.500 0.121 0.000 0.808 343 K HN 0.375 nan 8.250 nan 0.000 0.505 344 Q N 0.875 120.769 119.800 0.156 0.000 2.382 344 Q HA 0.129 4.486 4.340 0.028 0.000 0.229 344 Q C -0.523 175.550 176.000 0.122 0.000 1.006 344 Q CA -0.123 55.778 55.803 0.164 0.000 0.916 344 Q CB 0.680 29.546 28.738 0.213 0.000 1.235 344 Q HN -0.006 nan 8.270 nan 0.000 0.512 345 N N 0.104 118.874 118.700 0.117 0.000 2.354 345 N HA 0.579 5.336 4.740 0.028 0.000 0.287 345 N C -0.327 175.210 175.510 0.045 0.000 1.016 345 N CA 0.360 53.472 53.050 0.103 0.000 0.871 345 N CB 1.831 40.405 38.487 0.145 0.000 1.299 345 N HN 0.841 nan 8.380 nan 0.000 0.482 346 G N 0.858 109.672 108.800 0.024 0.000 2.447 346 G HA2 -0.211 3.766 3.960 0.028 0.000 0.220 346 G HA3 -0.211 3.766 3.960 0.028 0.000 0.220 346 G C 0.693 175.454 174.900 -0.232 0.000 1.261 346 G CA -0.234 44.806 45.100 -0.101 0.000 1.000 346 G HN 0.417 nan 8.290 nan 0.000 0.515 347 M N -0.544 118.716 119.600 -0.568 0.000 2.319 347 M HA 0.243 4.739 4.480 0.028 0.000 0.265 347 M C 0.358 176.285 176.300 -0.622 0.000 1.068 347 M CA 1.385 56.256 55.300 -0.715 0.000 1.118 347 M CB -0.070 31.729 32.600 -1.336 0.000 1.395 347 M HN 0.217 nan 8.290 nan 0.000 0.435 348 F N -0.318 119.517 119.950 -0.191 0.000 2.480 348 F HA 0.515 5.058 4.527 0.028 0.000 0.329 348 F C 0.088 175.827 175.800 -0.102 0.000 1.091 348 F CA -1.110 56.797 58.000 -0.156 0.000 0.972 348 F CB 1.694 40.570 39.000 -0.208 0.000 1.150 348 F HN -0.273 nan 8.300 nan 0.000 0.467 349 S N 1.407 117.206 115.700 0.166 0.000 2.556 349 S HA 0.566 5.053 4.470 0.028 0.000 0.271 349 S C -1.433 173.309 174.600 0.237 0.000 1.135 349 S CA -0.639 57.659 58.200 0.163 0.000 0.858 349 S CB 1.172 64.518 63.200 0.244 0.000 1.114 349 S HN 0.236 nan 8.310 nan 0.000 0.468 350 F N 2.808 122.859 119.950 0.168 0.000 2.504 350 F HA 0.177 4.721 4.527 0.028 0.000 0.369 350 F C 2.022 178.050 175.800 0.380 0.000 1.082 350 F CA -0.879 57.219 58.000 0.164 0.000 1.216 350 F CB 0.764 39.768 39.000 0.007 0.000 1.108 350 F HN 0.711 nan 8.300 nan 0.000 0.554 351 S N 1.390 117.422 115.700 0.553 0.000 2.453 351 S HA 0.141 4.628 4.470 0.028 0.000 0.231 351 S C 1.721 176.720 174.600 0.665 0.000 1.005 351 S CA 0.492 59.063 58.200 0.617 0.000 0.949 351 S CB -0.377 63.095 63.200 0.453 0.000 0.774 351 S HN 1.237 nan 8.310 nan 0.000 0.510 352 G N 0.699 109.767 108.800 0.447 0.000 2.175 352 G HA2 -0.209 3.768 3.960 0.028 0.000 0.244 352 G HA3 -0.209 3.768 3.960 0.028 0.000 0.244 352 G C -0.029 174.993 174.900 0.204 0.000 0.982 352 G CA 0.152 45.442 45.100 0.316 0.000 0.641 352 G HN 0.522 nan 8.290 nan 0.000 0.527 353 L N 1.966 123.311 121.223 0.204 0.000 2.417 353 L HA 0.494 4.850 4.340 0.028 0.000 0.268 353 L C 1.642 178.541 176.870 0.049 0.000 1.158 353 L CA 0.093 55.013 54.840 0.134 0.000 0.819 353 L CB 0.785 42.929 42.059 0.143 0.000 1.112 353 L HN 0.417 nan 8.230 nan 0.000 0.458 354 T N -1.564 113.011 114.554 0.036 0.000 2.788 354 T HA 0.165 4.532 4.350 0.028 0.000 0.280 354 T C 0.995 175.694 174.700 -0.002 0.000 0.984 354 T CA -0.686 61.413 62.100 -0.000 0.000 0.972 354 T CB 1.022 69.893 68.868 0.005 0.000 1.039 354 T HN 0.759 nan 8.240 nan 0.000 0.530 355 K N 0.285 120.674 120.400 -0.018 0.000 2.147 355 K HA -0.152 4.185 4.320 0.028 0.000 0.205 355 K C 1.612 178.212 176.600 0.000 0.000 1.049 355 K CA 1.552 57.831 56.287 -0.014 0.000 0.936 355 K CB -0.242 32.245 32.500 -0.021 0.000 0.722 355 K HN 0.603 nan 8.250 nan 0.000 0.446 356 E N 1.335 121.538 120.200 0.005 0.000 2.107 356 E HA -0.097 4.270 4.350 0.028 0.000 0.191 356 E C 2.118 178.733 176.600 0.025 0.000 0.982 356 E CA 1.153 57.560 56.400 0.012 0.000 0.809 356 E CB -0.018 29.689 29.700 0.012 0.000 0.756 356 E HN 0.406 nan 8.360 nan 0.000 0.459 357 Q N 0.023 119.843 119.800 0.034 0.000 2.124 357 Q HA -0.118 4.239 4.340 0.028 0.000 0.202 357 Q C 2.176 178.207 176.000 0.052 0.000 0.977 357 Q CA 1.291 57.127 55.803 0.054 0.000 0.850 357 Q CB -0.024 28.753 28.738 0.065 0.000 0.901 357 Q HN 0.161 nan 8.270 nan 0.000 0.429 358 V N 0.865 120.801 119.914 0.036 0.000 2.343 358 V HA -0.245 3.892 4.120 0.028 0.000 0.247 358 V C 2.129 178.222 176.094 -0.001 0.000 1.051 358 V CA 1.388 63.703 62.300 0.025 0.000 1.036 358 V CB -0.497 31.338 31.823 0.020 0.000 0.654 358 V HN 0.321 nan 8.190 nan 0.000 0.451 359 L N 0.537 121.758 121.223 -0.003 0.000 2.012 359 L HA -0.180 4.177 4.340 0.028 0.000 0.210 359 L C 2.581 179.441 176.870 -0.016 0.000 1.073 359 L CA 2.278 57.106 54.840 -0.021 0.000 0.748 359 L CB -0.808 41.245 42.059 -0.010 0.000 0.891 359 L HN 0.242 nan 8.230 nan 0.000 0.431 360 R N -0.793 119.721 120.500 0.024 0.000 2.091 360 R HA -0.165 4.192 4.340 0.028 0.000 0.238 360 R C 2.374 178.748 176.300 0.123 0.000 1.136 360 R CA 1.757 57.893 56.100 0.060 0.000 0.959 360 R CB -0.407 29.950 30.300 0.095 0.000 0.856 360 R HN 0.460 nan 8.270 nan 0.000 0.437 361 L N 0.343 121.640 121.223 0.124 0.000 2.013 361 L HA -0.246 4.111 4.340 0.028 0.000 0.212 361 L C 2.921 179.833 176.870 0.070 0.000 1.073 361 L CA 1.947 56.888 54.840 0.168 0.000 0.753 361 L CB -0.403 41.699 42.059 0.070 0.000 0.890 361 L HN 0.318 nan 8.230 nan 0.000 0.432 362 R N 0.089 120.509 120.500 -0.134 0.000 2.062 362 R HA -0.157 4.199 4.340 0.028 0.000 0.229 362 R C 2.094 178.248 176.300 -0.243 0.000 1.128 362 R CA 1.560 57.394 56.100 -0.443 0.000 0.960 362 R CB -0.074 29.830 30.300 -0.661 0.000 0.855 362 R HN 0.383 nan 8.270 nan 0.000 0.432 363 E N -0.007 120.117 120.200 -0.126 0.000 2.072 363 E HA -0.149 4.217 4.350 0.028 0.000 0.190 363 E C 1.822 178.357 176.600 -0.107 0.000 0.982 363 E CA 1.323 57.672 56.400 -0.085 0.000 0.803 363 E CB 0.121 29.784 29.700 -0.061 0.000 0.755 363 E HN 0.505 nan 8.360 nan 0.000 0.453 364 E N -0.587 119.520 120.200 -0.155 0.000 2.276 364 E HA -0.002 4.365 4.350 0.028 0.000 0.193 364 E C 1.008 177.226 176.600 -0.636 0.000 0.983 364 E CA 0.548 56.695 56.400 -0.421 0.000 0.861 364 E CB 0.289 29.640 29.700 -0.581 0.000 0.817 364 E HN 0.245 nan 8.360 nan 0.000 0.485 365 F N -0.489 119.462 119.950 0.001 0.000 2.767 365 F HA 0.318 4.862 4.527 0.028 0.000 0.323 365 F C 1.371 177.213 175.800 0.070 0.000 1.091 365 F CA 0.214 58.232 58.000 0.030 0.000 1.192 365 F CB 1.151 40.169 39.000 0.029 0.000 1.056 365 F HN 0.011 nan 8.300 nan 0.000 0.571 366 G N 1.564 110.480 108.800 0.193 0.000 2.203 366 G HA2 -0.256 3.721 3.960 0.028 0.000 0.263 366 G HA3 -0.256 3.721 3.960 0.028 0.000 0.263 366 G C -0.175 175.005 174.900 0.465 0.000 1.012 366 G CA 0.314 45.613 45.100 0.331 0.000 0.749 366 G HN 0.182 nan 8.290 nan 0.000 0.512 367 V N 0.391 120.460 119.914 0.257 0.000 2.370 367 V HA 0.541 4.678 4.120 0.028 0.000 0.279 367 V C -0.121 176.048 176.094 0.125 0.000 1.029 367 V CA -0.786 61.673 62.300 0.265 0.000 0.870 367 V CB 1.047 32.965 31.823 0.159 0.000 0.984 367 V HN 0.259 nan 8.190 nan 0.000 0.451 368 Y N 3.383 123.722 120.300 0.065 0.000 2.334 368 Y HA 0.729 5.297 4.550 0.029 0.000 0.336 368 Y C 0.465 176.359 175.900 -0.011 0.000 0.960 368 Y CA -0.423 57.696 58.100 0.031 0.000 1.164 368 Y CB 1.760 40.221 38.460 0.000 0.000 1.155 368 Y HN 0.742 nan 8.280 nan 0.000 0.478 369 A N 2.143 125.022 122.820 0.097 0.000 2.437 369 A HA 0.828 5.165 4.320 0.028 0.000 0.292 369 A C -0.529 177.096 177.584 0.068 0.000 1.173 369 A CA -0.805 51.278 52.037 0.077 0.000 0.785 369 A CB 0.708 19.753 19.000 0.075 0.000 1.351 369 A HN 0.630 nan 8.150 nan 0.000 0.431 370 V N -1.791 118.158 119.914 0.058 0.000 3.003 370 V HA 0.557 4.694 4.120 0.028 0.000 0.305 370 V C 1.386 177.502 176.094 0.035 0.000 1.078 370 V CA 0.285 62.610 62.300 0.041 0.000 1.083 370 V CB 0.450 32.285 31.823 0.020 0.000 1.039 370 V HN 1.651 nan 8.190 nan 0.000 0.481 371 A N 2.131 124.961 122.820 0.017 0.000 2.024 371 A HA -0.111 4.226 4.320 0.028 0.000 0.220 371 A C 2.264 179.832 177.584 -0.026 0.000 1.164 371 A CA 2.193 54.229 52.037 -0.002 0.000 0.643 371 A CB -1.083 17.912 19.000 -0.008 0.000 0.806 371 A HN 1.624 nan 8.150 nan 0.000 0.451 372 S N -1.726 113.960 115.700 -0.023 0.000 2.555 372 S HA 0.295 4.782 4.470 0.028 0.000 0.230 372 S C 1.506 175.979 174.600 -0.213 0.000 0.978 372 S CA 1.156 59.278 58.200 -0.131 0.000 0.934 372 S CB -0.576 62.626 63.200 0.003 0.000 0.766 372 S HN 1.958 nan 8.310 nan 0.000 0.533 373 G N 1.189 109.979 108.800 -0.017 0.000 2.159 373 G HA2 -0.311 3.666 3.960 0.028 0.000 0.256 373 G HA3 -0.311 3.666 3.960 0.028 0.000 0.256 373 G C 0.097 175.139 174.900 0.238 0.000 0.977 373 G CA 0.110 45.251 45.100 0.068 0.000 0.652 373 G HN 0.730 nan 8.290 nan 0.000 0.531 374 R N 0.275 120.971 120.500 0.326 0.000 2.537 374 R HA 0.463 4.819 4.340 0.028 0.000 0.280 374 R C 0.584 176.997 176.300 0.190 0.000 1.058 374 R CA 0.515 56.818 56.100 0.338 0.000 1.057 374 R CB 0.577 30.975 30.300 0.164 0.000 0.973 374 R HN 0.715 nan 8.270 nan 0.000 0.438 375 V N 1.145 121.169 119.914 0.184 0.000 2.823 375 V HA 0.382 4.519 4.120 0.028 0.000 0.312 375 V C -0.515 175.675 176.094 0.159 0.000 1.072 375 V CA -1.080 61.283 62.300 0.105 0.000 0.937 375 V CB 1.870 33.682 31.823 -0.018 0.000 1.013 375 V HN 0.893 nan 8.190 nan 0.000 0.430 376 N N 2.251 121.025 118.700 0.123 0.000 2.469 376 N HA 0.280 5.036 4.740 0.028 0.000 0.239 376 N C 1.046 176.471 175.510 -0.142 0.000 1.053 376 N CA -0.126 52.944 53.050 0.033 0.000 0.937 376 N CB 1.726 40.251 38.487 0.063 0.000 1.163 376 N HN 0.903 nan 8.380 nan 0.000 0.509 377 V N 2.027 121.826 119.914 -0.193 0.000 2.913 377 V HA -0.055 4.081 4.120 0.028 0.000 0.260 377 V C 1.875 177.855 176.094 -0.191 0.000 1.098 377 V CA 1.697 63.856 62.300 -0.235 0.000 1.121 377 V CB -0.812 30.881 31.823 -0.216 0.000 0.714 377 V HN 0.633 nan 8.190 nan 0.000 0.487 378 A N 1.038 123.742 122.820 -0.193 0.000 2.168 378 A HA 0.237 4.574 4.320 0.028 0.000 0.215 378 A C 2.171 179.602 177.584 -0.254 0.000 1.152 378 A CA 1.090 52.989 52.037 -0.229 0.000 0.716 378 A CB -1.030 17.810 19.000 -0.267 0.000 0.794 378 A HN 0.737 nan 8.150 nan 0.000 0.465 379 G N -0.898 107.782 108.800 -0.199 0.000 2.744 379 G HA2 0.193 4.170 3.960 0.028 0.000 0.211 379 G HA3 0.193 4.170 3.960 0.028 0.000 0.211 379 G C 0.620 175.435 174.900 -0.142 0.000 1.143 379 G CA -0.077 44.921 45.100 -0.170 0.000 0.788 379 G HN 0.485 nan 8.290 nan 0.000 0.534 380 M N 1.489 120.998 119.600 -0.151 0.000 2.277 380 M HA 0.434 4.931 4.480 0.028 0.000 0.350 380 M C 0.098 176.348 176.300 -0.084 0.000 1.180 380 M CA -0.235 54.998 55.300 -0.113 0.000 1.103 380 M CB 1.863 34.376 32.600 -0.144 0.000 1.577 380 M HN 0.076 nan 8.290 nan 0.000 0.459 381 T N -1.083 113.443 114.554 -0.047 0.000 2.883 381 T HA 0.479 4.845 4.350 0.028 0.000 0.296 381 T C -2.575 172.120 174.700 -0.007 0.000 1.117 381 T CA -1.807 60.274 62.100 -0.031 0.000 1.006 381 T CB 1.893 70.744 68.868 -0.028 0.000 1.191 381 T HN 0.257 nan 8.240 nan 0.000 0.508 382 P HA -0.092 nan 4.420 nan 0.000 0.216 382 P C 0.922 178.227 177.300 0.009 0.000 1.150 382 P CA 1.145 64.249 63.100 0.007 0.000 0.843 382 P CB 0.044 31.748 31.700 0.007 0.000 0.787 383 D N -1.393 119.011 120.400 0.007 0.000 2.149 383 D HA -0.103 4.554 4.640 0.028 0.000 0.201 383 D C 1.532 177.843 176.300 0.017 0.000 0.972 383 D CA 1.098 55.105 54.000 0.012 0.000 0.835 383 D CB -0.801 40.006 40.800 0.011 0.000 0.966 383 D HN 0.472 nan 8.370 nan 0.000 0.476 384 N N -0.430 118.280 118.700 0.016 0.000 2.336 384 N HA -0.035 4.722 4.740 0.028 0.000 0.189 384 N C 1.722 177.250 175.510 0.030 0.000 1.113 384 N CA -0.107 52.959 53.050 0.026 0.000 0.858 384 N CB 0.064 38.567 38.487 0.027 0.000 0.970 384 N HN -0.065 nan 8.380 nan 0.000 0.471 385 M N 1.847 121.464 119.600 0.028 0.000 2.099 385 M HA 0.067 4.564 4.480 0.028 0.000 0.262 385 M C 2.178 178.498 176.300 0.034 0.000 1.067 385 M CA 1.340 56.667 55.300 0.045 0.000 1.124 385 M CB -0.314 32.315 32.600 0.047 0.000 1.353 385 M HN 0.305 nan 8.290 nan 0.000 0.410 386 A N 0.808 123.637 122.820 0.016 0.000 1.858 386 A HA -0.058 4.278 4.320 0.028 0.000 0.216 386 A C -0.294 177.290 177.584 -0.000 0.000 1.190 386 A CA 1.652 53.688 52.037 -0.000 0.000 0.617 386 A CB -2.323 16.677 19.000 0.000 0.000 0.827 386 A HN 0.483 nan 8.150 nan 0.000 0.443 387 P HA -0.158 nan 4.420 nan 0.000 0.216 387 P C 1.836 179.142 177.300 0.010 0.000 1.153 387 P CA 0.978 64.094 63.100 0.025 0.000 0.848 387 P CB -0.215 31.517 31.700 0.053 0.000 0.787 388 L N -0.207 121.033 121.223 0.028 0.000 1.997 388 L HA -0.241 4.116 4.340 0.028 0.000 0.216 388 L C 2.435 179.303 176.870 -0.003 0.000 1.074 388 L CA 2.196 57.058 54.840 0.037 0.000 0.763 388 L CB -0.870 41.234 42.059 0.074 0.000 0.890 388 L HN 0.008 nan 8.230 nan 0.000 0.434 389 C N -0.365 118.925 119.300 -0.017 0.000 2.457 389 C HA -0.089 4.387 4.460 0.028 0.000 0.278 389 C C 2.477 177.381 174.990 -0.143 0.000 1.309 389 C CA 0.581 59.538 59.018 -0.103 0.000 1.735 389 C CB -0.844 26.813 27.740 -0.140 0.000 1.992 389 C HN 0.571 nan 8.230 nan 0.000 0.493 390 E N 1.198 121.329 120.200 -0.114 0.000 2.085 390 E HA -0.183 4.184 4.350 0.028 0.000 0.194 390 E C 2.351 178.791 176.600 -0.266 0.000 0.994 390 E CA 1.415 57.736 56.400 -0.132 0.000 0.801 390 E CB -0.226 29.433 29.700 -0.068 0.000 0.743 390 E HN 0.668 nan 8.360 nan 0.000 0.453 391 A N 1.135 123.737 122.820 -0.364 0.000 1.877 391 A HA -0.200 4.137 4.320 0.028 0.000 0.216 391 A C 2.186 179.400 177.584 -0.616 0.000 1.186 391 A CA 1.244 52.783 52.037 -0.831 0.000 0.620 391 A CB -0.641 18.028 19.000 -0.552 0.000 0.822 391 A HN 0.148 nan 8.150 nan 0.000 0.443 392 I N -0.438 119.959 120.570 -0.288 0.000 2.142 392 I HA -0.233 3.954 4.170 0.028 0.000 0.240 392 I C 2.374 178.408 176.117 -0.138 0.000 1.078 392 I CA 1.290 62.497 61.300 -0.156 0.000 1.343 392 I CB -0.452 37.493 38.000 -0.091 0.000 1.046 392 I HN 0.156 nan 8.210 nan 0.000 0.405 393 V N 1.244 121.064 119.914 -0.156 0.000 2.324 393 V HA -0.360 3.777 4.120 0.028 0.000 0.250 393 V C 2.706 178.752 176.094 -0.081 0.000 1.060 393 V CA 2.129 64.373 62.300 -0.094 0.000 1.042 393 V CB -1.110 30.656 31.823 -0.094 0.000 0.650 393 V HN 0.545 nan 8.190 nan 0.000 0.450 394 A N 0.125 122.846 122.820 -0.166 0.000 2.019 394 A HA -0.112 4.225 4.320 0.028 0.000 0.219 394 A C 2.205 179.793 177.584 0.007 0.000 1.164 394 A CA 1.992 53.977 52.037 -0.086 0.000 0.644 394 A CB -0.500 18.403 19.000 -0.161 0.000 0.805 394 A HN 0.807 nan 8.150 nan 0.000 0.449 395 V N -2.857 117.040 119.914 -0.028 0.000 3.647 395 V HA 0.336 4.473 4.120 0.028 0.000 0.279 395 V C 0.943 177.071 176.094 0.057 0.000 1.314 395 V CA -0.243 62.091 62.300 0.057 0.000 1.125 395 V CB -0.965 30.905 31.823 0.078 0.000 0.907 395 V HN 0.328 nan 8.190 nan 0.000 0.434 396 L N 0.000 121.252 121.223 0.048 0.000 2.949 396 L HA 0.000 4.357 4.340 0.028 0.000 0.249 396 L CA 0.000 54.882 54.840 0.070 0.000 0.813 396 L CB 0.000 42.111 42.059 0.086 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502