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 3exg_1_Y DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXDPG VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.114 176.300 -0.310 0.000 1.140 0 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 0 M CB 0.000 32.531 32.600 -0.114 0.000 1.302 1 F N 1.933 121.876 119.950 -0.010 0.000 2.588 1 F HA 0.901 5.428 4.527 -0.000 0.000 0.310 1 F C 0.756 176.550 175.800 -0.010 0.000 1.082 1 F CA -0.817 57.177 58.000 -0.011 0.000 0.929 1 F CB 2.031 41.024 39.000 -0.012 0.000 1.254 1 F HN 1.330 nan 8.300 nan 0.000 0.455 2 A N 1.824 124.793 122.820 0.249 0.000 2.409 2 A HA 0.183 4.503 4.320 -0.000 0.000 0.246 2 A C 0.762 178.398 177.584 0.086 0.000 1.099 2 A CA 0.166 52.271 52.037 0.114 0.000 0.789 2 A CB 0.128 19.174 19.000 0.076 0.000 1.053 2 A HN 0.843 nan 8.150 nan 0.000 0.503 3 N N -0.442 118.285 118.700 0.045 0.000 2.322 3 N HA 0.124 4.864 4.740 -0.000 0.000 0.181 3 N C -0.657 174.859 175.510 0.009 0.000 1.088 3 N CA 0.974 54.037 53.050 0.022 0.000 0.885 3 N CB 0.359 38.857 38.487 0.017 0.000 1.013 3 N HN 0.816 nan 8.380 nan 0.000 0.472 4 D N -2.051 118.359 120.400 0.016 0.000 2.808 4 D HA 0.435 5.075 4.640 -0.000 0.000 0.294 4 D C -1.473 174.831 176.300 0.006 0.000 1.278 4 D CA -0.750 53.265 54.000 0.024 0.000 0.756 4 D CB 0.964 41.775 40.800 0.018 0.000 1.271 4 D HN -0.067 nan 8.370 nan 0.000 0.425 5 A N -0.306 122.517 122.820 0.005 0.000 2.609 5 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 5 A C -1.056 176.408 177.584 -0.200 0.000 1.096 5 A CA -0.623 51.316 52.037 -0.163 0.000 0.684 5 A CB 1.845 20.644 19.000 -0.335 0.000 1.282 5 A HN 0.430 nan 8.150 nan 0.000 0.412 6 T N 1.089 115.434 114.554 -0.348 0.000 2.875 6 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 6 T C -0.964 173.449 174.700 -0.477 0.000 0.995 6 T CA 0.399 62.363 62.100 -0.228 0.000 1.060 6 T CB 0.012 68.795 68.868 -0.143 0.000 0.967 6 T HN 0.332 nan 8.240 nan 0.000 0.476 7 F N 0.672 120.630 119.950 0.012 0.000 2.639 7 F HA 0.502 5.029 4.527 -0.000 0.000 0.339 7 F C 0.696 176.501 175.800 0.009 0.000 1.071 7 F CA -1.218 56.789 58.000 0.011 0.000 0.994 7 F CB 1.353 40.362 39.000 0.015 0.000 1.341 7 F HN 0.394 nan 8.300 nan 0.000 0.498 8 E N 2.050 122.372 120.200 0.204 0.000 2.151 8 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 8 E C -1.016 175.644 176.600 0.100 0.000 0.936 8 E CA -0.573 55.893 56.400 0.110 0.000 0.777 8 E CB 1.980 31.721 29.700 0.068 0.000 1.108 8 E HN 0.464 nan 8.360 nan 0.000 0.401 9 I N -0.298 120.310 120.570 0.063 0.000 2.603 9 I HA 0.447 4.617 4.170 -0.000 0.000 0.300 9 I C 0.030 176.151 176.117 0.006 0.000 1.017 9 I CA -1.156 60.164 61.300 0.032 0.000 1.098 9 I CB 1.707 39.722 38.000 0.025 0.000 1.279 9 I HN 0.336 nan 8.210 nan 0.000 0.437 10 K N 4.653 125.049 120.400 -0.007 0.000 2.542 10 K HA -0.016 4.304 4.320 -0.000 0.000 0.276 10 K C -0.495 176.081 176.600 -0.041 0.000 0.963 10 K CA 0.150 56.424 56.287 -0.022 0.000 0.975 10 K CB 0.630 33.114 32.500 -0.028 0.000 0.901 10 K HN 0.901 nan 8.250 nan 0.000 0.506 11 K N 3.050 123.421 120.400 -0.049 0.000 2.185 11 K HA 0.274 4.594 4.320 -0.000 0.000 0.269 11 K C -0.681 175.860 176.600 -0.098 0.000 0.987 11 K CA -0.974 55.270 56.287 -0.072 0.000 0.865 11 K CB 1.016 33.481 32.500 -0.058 0.000 1.090 11 K HN 0.508 nan 8.250 nan 0.000 0.450 12 C N 2.120 121.336 119.300 -0.140 0.000 2.745 12 C HA 0.102 4.562 4.460 -0.000 0.000 0.387 12 C C 0.071 174.956 174.990 -0.174 0.000 1.312 12 C CA -0.559 58.351 59.018 -0.181 0.000 2.204 12 C CB -0.428 27.176 27.740 -0.226 0.000 2.686 12 C HN 0.780 nan 8.230 nan 0.000 0.705 13 D N 1.585 121.836 120.400 -0.248 0.000 2.274 13 D HA 0.427 5.067 4.640 -0.000 0.000 0.239 13 D C -0.217 175.975 176.300 -0.180 0.000 1.104 13 D CA 0.135 54.012 54.000 -0.205 0.000 0.840 13 D CB 0.958 41.569 40.800 -0.314 0.000 1.100 13 D HN 0.380 nan 8.370 nan 0.000 0.477 14 L N 1.688 122.921 121.223 0.017 0.000 2.399 14 L HA 0.382 4.722 4.340 -0.000 0.000 0.265 14 L C 0.017 177.082 176.870 0.325 0.000 1.089 14 L CA -0.733 54.169 54.840 0.104 0.000 0.802 14 L CB 0.868 42.955 42.059 0.046 0.000 1.180 14 L HN 0.389 nan 8.230 nan 0.000 0.454 15 H N 1.994 121.177 119.070 0.188 0.000 3.078 15 H HA 0.367 4.923 4.556 -0.000 0.000 0.319 15 H C -0.744 174.622 175.328 0.063 0.000 0.995 15 H CA -0.961 55.161 56.048 0.125 0.000 1.417 15 H CB 0.479 30.287 29.762 0.077 0.000 1.598 15 H HN 0.524 nan 8.280 nan 0.000 0.515 16 R N 3.423 123.781 120.500 -0.235 0.000 3.418 16 R HA -0.128 4.212 4.340 -0.000 0.000 0.274 16 R C -1.182 175.092 176.300 -0.044 0.000 1.108 16 R CA 0.750 56.723 56.100 -0.211 0.000 0.741 16 R CB -2.038 28.044 30.300 -0.364 0.000 1.223 16 R HN 0.437 nan 8.270 nan 0.000 0.434 17 L N -0.948 120.289 121.223 0.022 0.000 2.455 17 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 17 L C 1.288 178.205 176.870 0.080 0.000 0.968 17 L CA -0.710 54.179 54.840 0.083 0.000 0.827 17 L CB 2.091 44.220 42.059 0.117 0.000 1.317 17 L HN -0.004 nan 8.230 nan 0.000 0.407 18 E N 1.127 121.384 120.200 0.095 0.000 2.112 18 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 18 E C -0.247 176.397 176.600 0.074 0.000 0.979 18 E CA 0.892 57.337 56.400 0.075 0.000 0.814 18 E CB 0.461 30.203 29.700 0.070 0.000 0.762 18 E HN 0.586 nan 8.360 nan 0.000 0.460 19 E N -0.518 119.749 120.200 0.111 0.000 2.293 19 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 19 E C -0.274 176.358 176.600 0.053 0.000 0.879 19 E CA -0.855 55.591 56.400 0.076 0.000 0.756 19 E CB 1.961 31.713 29.700 0.088 0.000 1.208 19 E HN 0.047 nan 8.360 nan 0.000 0.428 20 G N 1.542 110.247 108.800 -0.159 0.000 2.583 20 G HA2 0.536 4.496 3.960 -0.000 0.000 0.280 20 G HA3 0.536 4.496 3.960 -0.000 0.000 0.280 20 G C -2.356 172.144 174.900 -0.667 0.000 1.376 20 G CA -1.274 43.462 45.100 -0.607 0.000 1.043 20 G HN 0.443 nan 8.290 nan 0.000 0.538 21 P HA 0.253 nan 4.420 nan 0.000 0.274 21 P C -2.374 174.838 177.300 -0.145 0.000 1.246 21 P CA -1.019 61.850 63.100 -0.384 0.000 0.795 21 P CB 0.016 31.541 31.700 -0.292 0.000 1.006 22 P HA -0.066 nan 4.420 nan 0.000 0.267 22 P C 0.924 178.214 177.300 -0.016 0.000 1.201 22 P CA 0.143 63.243 63.100 0.000 0.000 0.775 22 P CB 0.225 31.947 31.700 0.038 0.000 0.854 23 V N -2.005 117.905 119.914 -0.007 0.000 3.608 23 V HA 0.106 4.226 4.120 -0.000 0.000 0.269 23 V C 1.000 177.109 176.094 0.025 0.000 1.245 23 V CA 0.720 63.020 62.300 -0.000 0.000 1.138 23 V CB -0.600 31.221 31.823 -0.004 0.000 0.841 23 V HN 0.583 nan 8.190 nan 0.000 0.451 24 T N 0.486 115.060 114.554 0.033 0.000 2.855 24 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 24 T C -0.406 174.334 174.700 0.066 0.000 1.007 24 T CA 0.190 62.319 62.100 0.049 0.000 1.009 24 T CB 1.712 70.599 68.868 0.032 0.000 0.983 24 T HN 0.579 nan 8.240 nan 0.000 0.455 25 T N 2.349 116.963 114.554 0.099 0.000 2.864 25 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 25 T C -1.557 173.227 174.700 0.140 0.000 1.166 25 T CA -0.490 61.678 62.100 0.113 0.000 1.007 25 T CB 1.350 70.288 68.868 0.118 0.000 1.219 25 T HN 0.411 nan 8.240 nan 0.000 0.506 26 V N 3.936 123.925 119.914 0.125 0.000 2.448 26 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 26 V C -0.515 175.664 176.094 0.143 0.000 1.025 26 V CA -0.905 61.468 62.300 0.120 0.000 0.859 26 V CB 1.570 33.434 31.823 0.068 0.000 0.988 26 V HN 0.741 nan 8.190 nan 0.000 0.431 27 L N 5.685 127.023 121.223 0.191 0.000 2.316 27 L HA 0.554 4.894 4.340 -0.000 0.000 0.280 27 L C 0.269 177.183 176.870 0.073 0.000 1.006 27 L CA -0.129 54.794 54.840 0.138 0.000 0.836 27 L CB 1.910 44.085 42.059 0.195 0.000 1.221 27 L HN 0.896 nan 8.230 nan 0.000 0.418 28 T N 1.746 116.294 114.554 -0.010 0.000 2.780 28 T HA 0.184 4.534 4.350 -0.000 0.000 0.294 28 T C 1.350 176.005 174.700 -0.075 0.000 0.949 28 T CA -0.558 61.526 62.100 -0.028 0.000 1.074 28 T CB 1.245 70.092 68.868 -0.035 0.000 0.910 28 T HN 0.745 nan 8.240 nan 0.000 0.501 29 R N 2.294 122.759 120.500 -0.058 0.000 2.159 29 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 29 R C 1.785 178.000 176.300 -0.143 0.000 1.144 29 R CA 2.544 58.579 56.100 -0.108 0.000 0.961 29 R CB -0.777 29.451 30.300 -0.120 0.000 0.877 29 R HN 0.967 nan 8.270 nan 0.000 0.444 30 E N -0.025 120.106 120.200 -0.115 0.000 2.085 30 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 30 E C 1.569 178.076 176.600 -0.154 0.000 0.994 30 E CA 1.619 57.952 56.400 -0.112 0.000 0.801 30 E CB -0.137 29.519 29.700 -0.073 0.000 0.743 30 E HN 0.392 nan 8.360 nan 0.000 0.453 31 D N -0.409 119.865 120.400 -0.209 0.000 2.087 31 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 31 D C 1.870 177.803 176.300 -0.612 0.000 0.993 31 D CA 1.535 55.294 54.000 -0.402 0.000 0.828 31 D CB -0.620 39.916 40.800 -0.440 0.000 0.968 31 D HN 0.356 nan 8.370 nan 0.000 0.448 32 G N 0.510 109.035 108.800 -0.458 0.000 2.479 32 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 32 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 32 G C 1.561 176.367 174.900 -0.158 0.000 1.115 32 G CA 0.245 45.144 45.100 -0.334 0.000 0.757 32 G HN 0.179 nan 8.290 nan 0.000 0.560 33 L N -0.188 120.944 121.223 -0.152 0.000 2.395 33 L HA 0.256 4.596 4.340 -0.000 0.000 0.218 33 L C 2.523 179.409 176.870 0.027 0.000 1.130 33 L CA 1.255 56.063 54.840 -0.054 0.000 0.826 33 L CB -0.143 41.861 42.059 -0.091 0.000 0.941 33 L HN 0.205 nan 8.230 nan 0.000 0.451 34 K N -1.927 118.455 120.400 -0.031 0.000 2.098 34 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 34 K C 2.025 178.752 176.600 0.211 0.000 1.051 34 K CA 0.836 57.160 56.287 0.061 0.000 0.957 34 K CB -0.028 32.486 32.500 0.023 0.000 0.738 34 K HN 0.101 nan 8.250 nan 0.000 0.447 35 Y N -0.296 120.031 120.300 0.045 0.000 2.200 35 Y HA -0.200 4.349 4.550 -0.000 0.000 0.290 35 Y C 2.236 178.167 175.900 0.053 0.000 1.137 35 Y CA 0.518 58.639 58.100 0.034 0.000 1.163 35 Y CB -1.207 37.263 38.460 0.018 0.000 0.988 35 Y HN 0.163 nan 8.280 nan 0.000 0.518 36 Y N 1.145 121.518 120.300 0.122 0.000 2.114 36 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 36 Y C 2.906 178.830 175.900 0.039 0.000 1.143 36 Y CA 2.295 60.424 58.100 0.047 0.000 1.135 36 Y CB -0.398 38.065 38.460 0.004 0.000 0.980 36 Y HN -0.001 nan 8.280 nan 0.000 0.499 37 R N -0.219 120.363 120.500 0.136 0.000 2.105 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 37 R C 2.220 178.520 176.300 0.000 0.000 1.135 37 R CA 2.006 58.131 56.100 0.042 0.000 0.967 37 R CB -0.329 30.032 30.300 0.102 0.000 0.861 37 R HN 0.435 nan 8.270 nan 0.000 0.442 38 M N -0.105 119.541 119.600 0.077 0.000 2.077 38 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 38 M C 2.416 178.698 176.300 -0.029 0.000 1.070 38 M CA 1.848 57.224 55.300 0.127 0.000 1.125 38 M CB -0.147 32.562 32.600 0.182 0.000 1.339 38 M HN 0.230 nan 8.290 nan 0.000 0.409 39 M N -0.522 119.026 119.600 -0.088 0.000 2.082 39 M HA -0.277 4.203 4.480 -0.000 0.000 0.258 39 M C 2.194 178.353 176.300 -0.236 0.000 1.069 39 M CA 1.662 56.864 55.300 -0.163 0.000 1.102 39 M CB -0.789 31.720 32.600 -0.151 0.000 1.336 39 M HN 0.282 nan 8.290 nan 0.000 0.404 40 Q N -0.320 119.278 119.800 -0.336 0.000 2.181 40 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 40 Q C 2.001 177.853 176.000 -0.247 0.000 0.980 40 Q CA 1.751 57.365 55.803 -0.315 0.000 0.862 40 Q CB -0.525 27.981 28.738 -0.387 0.000 0.905 40 Q HN 0.530 nan 8.270 nan 0.000 0.429 41 T N 0.384 114.781 114.554 -0.263 0.000 2.777 41 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 41 T C 2.025 176.451 174.700 -0.457 0.000 1.040 41 T CA 1.085 62.973 62.100 -0.354 0.000 1.141 41 T CB -0.098 68.501 68.868 -0.447 0.000 0.868 41 T HN 0.035 nan 8.240 nan 0.000 0.444 42 V N 1.814 121.454 119.914 -0.456 0.000 2.295 42 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 42 V C 2.651 178.599 176.094 -0.243 0.000 1.049 42 V CA 1.750 63.822 62.300 -0.380 0.000 1.024 42 V CB -0.560 31.097 31.823 -0.277 0.000 0.648 42 V HN 0.265 nan 8.190 nan 0.000 0.447 43 R N 0.753 121.134 120.500 -0.198 0.000 2.083 43 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 43 R C 2.255 178.492 176.300 -0.104 0.000 1.137 43 R CA 1.732 57.757 56.100 -0.126 0.000 0.951 43 R CB -0.559 29.677 30.300 -0.107 0.000 0.851 43 R HN 0.287 nan 8.270 nan 0.000 0.434 44 R N 0.112 120.534 120.500 -0.130 0.000 2.148 44 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 44 R C 2.157 178.394 176.300 -0.106 0.000 1.103 44 R CA 1.518 57.559 56.100 -0.099 0.000 0.983 44 R CB -0.815 29.424 30.300 -0.101 0.000 0.874 44 R HN 0.450 nan 8.270 nan 0.000 0.451 45 M N 0.631 120.137 119.600 -0.158 0.000 2.200 45 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 45 M C 1.191 177.430 176.300 -0.103 0.000 1.066 45 M CA 1.591 56.801 55.300 -0.149 0.000 1.127 45 M CB 0.103 32.564 32.600 -0.231 0.000 1.379 45 M HN -0.091 nan 8.290 nan 0.000 0.420 46 E N 0.880 121.025 120.200 -0.091 0.000 2.072 46 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 46 E C 2.137 178.693 176.600 -0.074 0.000 0.985 46 E CA 1.133 57.494 56.400 -0.065 0.000 0.801 46 E CB -0.533 29.125 29.700 -0.070 0.000 0.750 46 E HN 0.559 nan 8.360 nan 0.000 0.452 47 L N 0.941 122.136 121.223 -0.046 0.000 2.042 47 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 47 L C 2.554 179.415 176.870 -0.015 0.000 1.076 47 L CA 1.284 56.117 54.840 -0.012 0.000 0.749 47 L CB -0.407 41.661 42.059 0.014 0.000 0.893 47 L HN 0.063 nan 8.230 nan 0.000 0.432 48 K N 0.496 120.878 120.400 -0.029 0.000 2.097 48 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 48 K C 1.956 178.544 176.600 -0.019 0.000 1.050 48 K CA 1.585 57.859 56.287 -0.021 0.000 0.938 48 K CB -0.362 32.119 32.500 -0.032 0.000 0.718 48 K HN 0.235 nan 8.250 nan 0.000 0.442 49 A N 0.732 123.527 122.820 -0.041 0.000 1.877 49 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 49 A C 2.046 179.628 177.584 -0.004 0.000 1.186 49 A CA 2.090 54.100 52.037 -0.045 0.000 0.620 49 A CB -1.001 17.946 19.000 -0.088 0.000 0.822 49 A HN 0.547 nan 8.150 nan 0.000 0.443 50 D N -1.086 119.296 120.400 -0.031 0.000 2.218 50 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 50 D C 2.001 178.361 176.300 0.099 0.000 0.976 50 D CA 1.530 55.534 54.000 0.006 0.000 0.853 50 D CB -0.169 40.582 40.800 -0.082 0.000 0.939 50 D HN 0.592 nan 8.370 nan 0.000 0.481 51 Q N -0.372 119.464 119.800 0.060 0.000 2.163 51 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 51 Q C 2.234 178.269 176.000 0.058 0.000 0.954 51 Q CA 0.380 56.218 55.803 0.057 0.000 0.851 51 Q CB -0.011 28.746 28.738 0.033 0.000 0.928 51 Q HN 0.361 nan 8.270 nan 0.000 0.459 52 L N 0.092 121.349 121.223 0.057 0.000 2.362 52 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 52 L C 1.889 178.813 176.870 0.090 0.000 1.134 52 L CA 0.917 55.786 54.840 0.049 0.000 0.807 52 L CB -0.159 41.918 42.059 0.030 0.000 0.927 52 L HN 0.344 nan 8.230 nan 0.000 0.447 53 Y N -0.552 119.731 120.300 -0.027 0.000 2.524 53 Y HA 0.038 4.588 4.550 -0.000 0.000 0.270 53 Y C 2.300 178.189 175.900 -0.018 0.000 1.094 53 Y CA 0.310 58.394 58.100 -0.026 0.000 1.276 53 Y CB 0.252 38.696 38.460 -0.027 0.000 1.130 53 Y HN -0.114 nan 8.280 nan 0.000 0.536 54 K N 0.384 120.802 120.400 0.029 0.000 2.103 54 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 54 K C 1.546 178.086 176.600 -0.100 0.000 1.048 54 K CA 1.909 58.164 56.287 -0.053 0.000 0.930 54 K CB -0.112 32.406 32.500 0.029 0.000 0.716 54 K HN 0.488 nan 8.250 nan 0.000 0.444 55 Q N 0.358 120.119 119.800 -0.064 0.000 2.482 55 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 55 Q C -0.189 175.753 176.000 -0.097 0.000 0.961 55 Q CA 0.303 56.067 55.803 -0.065 0.000 0.945 55 Q CB 0.365 29.082 28.738 -0.034 0.000 1.012 55 Q HN 0.078 nan 8.270 nan 0.000 0.515 56 K N -1.041 119.262 120.400 -0.162 0.000 3.407 56 K HA -0.207 4.113 4.320 -0.000 0.000 0.312 56 K C 0.580 177.126 176.600 -0.091 0.000 1.302 56 K CA 0.781 56.960 56.287 -0.179 0.000 0.931 56 K CB -2.021 30.386 32.500 -0.155 0.000 1.257 56 K HN 0.288 nan 8.250 nan 0.000 0.454 57 I N 0.279 120.817 120.570 -0.052 0.000 2.700 57 I HA -0.053 4.117 4.170 -0.000 0.000 0.261 57 I C 1.327 177.442 176.117 -0.003 0.000 1.219 57 I CA 0.935 62.217 61.300 -0.030 0.000 1.463 57 I CB -0.629 37.358 38.000 -0.023 0.000 1.092 57 I HN 0.152 nan 8.210 nan 0.000 0.452 58 I N 1.449 122.044 120.570 0.042 0.000 2.474 58 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 58 I C 0.110 176.318 176.117 0.153 0.000 1.005 58 I CA -0.572 60.802 61.300 0.124 0.000 1.113 58 I CB 1.716 39.854 38.000 0.229 0.000 1.289 58 I HN -0.026 nan 8.210 nan 0.000 0.436 59 R N 2.974 123.539 120.500 0.108 0.000 2.892 59 R HA 0.780 5.120 4.340 -0.000 0.000 0.265 59 R C 0.428 176.759 176.300 0.053 0.000 1.025 59 R CA -0.418 55.710 56.100 0.046 0.000 0.982 59 R CB 1.668 31.950 30.300 -0.030 0.000 1.185 59 R HN 0.838 nan 8.270 nan 0.000 0.484 60 G N 1.001 109.770 108.800 -0.052 0.000 2.559 60 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.282 60 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.282 60 G C -0.613 174.097 174.900 -0.316 0.000 1.177 60 G CA 0.040 44.956 45.100 -0.307 0.000 0.960 60 G HN 0.362 nan 8.290 nan 0.000 0.540 61 F N 0.139 120.108 119.950 0.032 0.000 2.403 61 F HA 0.710 5.237 4.527 -0.000 0.000 0.326 61 F C 0.899 176.590 175.800 -0.181 0.000 1.081 61 F CA -0.682 57.251 58.000 -0.112 0.000 1.041 61 F CB 1.924 40.883 39.000 -0.067 0.000 1.234 61 F HN 0.742 nan 8.300 nan 0.000 0.503 62 C N 2.308 121.495 119.300 -0.190 0.000 2.993 62 C HA 0.294 4.754 4.460 -0.000 0.000 0.298 62 C C -1.164 173.632 174.990 -0.323 0.000 0.906 62 C CA -0.451 58.387 59.018 -0.299 0.000 1.090 62 C CB -1.873 25.323 27.740 -0.907 0.000 1.656 62 C HN 0.821 nan 8.230 nan 0.000 0.648 63 H N 2.349 121.402 119.070 -0.029 0.000 2.646 63 H HA 0.587 5.143 4.556 -0.000 0.000 0.325 63 H C 0.173 175.418 175.328 -0.139 0.000 1.075 63 H CA 0.475 56.486 56.048 -0.061 0.000 1.421 63 H CB 0.725 30.508 29.762 0.034 0.000 1.461 63 H HN 0.520 nan 8.280 nan 0.000 0.525 64 L N 2.447 123.651 121.223 -0.032 0.000 2.344 64 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 64 L C 0.525 177.343 176.870 -0.087 0.000 1.035 64 L CA -0.837 53.942 54.840 -0.101 0.000 0.807 64 L CB 1.448 43.367 42.059 -0.234 0.000 1.237 64 L HN 0.839 nan 8.230 nan 0.000 0.442 65 C N -2.690 116.539 119.300 -0.119 0.000 2.994 65 C HA 0.219 4.679 4.460 -0.000 0.000 0.284 65 C C 0.422 175.321 174.990 -0.151 0.000 1.404 65 C CA -0.853 58.084 59.018 -0.135 0.000 1.775 65 C CB -1.377 26.252 27.740 -0.186 0.000 2.458 65 C HN 0.802 nan 8.230 nan 0.000 0.593 66 D N 1.160 121.496 120.400 -0.107 0.000 2.455 66 D HA 0.380 5.020 4.640 -0.000 0.000 0.241 66 D C 1.299 177.385 176.300 -0.357 0.000 1.138 66 D CA 1.122 55.046 54.000 -0.126 0.000 0.877 66 D CB 0.623 41.439 40.800 0.026 0.000 1.187 66 D HN 1.010 nan 8.370 nan 0.000 0.451 67 G N 2.467 110.917 108.800 -0.584 0.000 2.213 67 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 67 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 67 G C 0.673 175.313 174.900 -0.433 0.000 0.991 67 G CA 0.282 44.765 45.100 -1.029 0.000 0.629 67 G HN 0.555 nan 8.290 nan 0.000 0.517 68 Q N -0.367 119.256 119.800 -0.294 0.000 2.179 68 Q HA 0.302 4.642 4.340 -0.000 0.000 0.213 68 Q C 1.476 177.352 176.000 -0.206 0.000 0.833 68 Q CA 0.114 55.792 55.803 -0.208 0.000 0.990 68 Q CB 0.425 29.054 28.738 -0.182 0.000 1.132 68 Q HN 0.519 nan 8.270 nan 0.000 0.493 69 E N 0.978 121.056 120.200 -0.203 0.000 2.333 69 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 69 E C 1.711 178.205 176.600 -0.176 0.000 1.007 69 E CA 1.069 57.349 56.400 -0.199 0.000 0.845 69 E CB -0.087 29.509 29.700 -0.173 0.000 0.766 69 E HN 0.383 nan 8.360 nan 0.000 0.507 70 A N -0.155 122.579 122.820 -0.143 0.000 2.121 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 70 A C 2.055 179.561 177.584 -0.130 0.000 1.154 70 A CA 1.040 53.005 52.037 -0.120 0.000 0.679 70 A CB -0.544 18.405 19.000 -0.085 0.000 0.795 70 A HN 0.389 nan 8.150 nan 0.000 0.458 71 C N -1.379 117.834 119.300 -0.145 0.000 2.602 71 C HA -0.063 4.397 4.460 -0.000 0.000 0.282 71 C C 2.962 177.869 174.990 -0.139 0.000 1.313 71 C CA 0.553 59.507 59.018 -0.107 0.000 1.699 71 C CB -1.178 26.522 27.740 -0.067 0.000 2.124 71 C HN 0.861 nan 8.230 nan 0.000 0.509 72 C N 0.641 119.718 119.300 -0.371 0.000 2.446 72 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 72 C C 2.389 177.234 174.990 -0.241 0.000 1.366 72 C CA 0.548 59.260 59.018 -0.510 0.000 1.763 72 C CB -1.767 25.237 27.740 -1.226 0.000 1.929 72 C HN 0.429 nan 8.230 nan 0.000 0.509 73 V N 2.033 121.811 119.914 -0.226 0.000 2.535 73 V HA 0.126 4.246 4.120 -0.000 0.000 0.246 73 V C 2.954 178.875 176.094 -0.289 0.000 1.045 73 V CA 2.031 64.202 62.300 -0.215 0.000 1.058 73 V CB -1.532 30.178 31.823 -0.188 0.000 0.689 73 V HN 0.607 nan 8.190 nan 0.000 0.461 74 G N 0.023 108.676 108.800 -0.246 0.000 2.422 74 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 74 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 74 G C 1.491 176.313 174.900 -0.130 0.000 1.140 74 G CA 0.693 45.657 45.100 -0.226 0.000 0.775 74 G HN 0.363 nan 8.290 nan 0.000 0.545 75 L N 0.354 121.542 121.223 -0.059 0.000 2.023 75 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 75 L C 2.618 179.483 176.870 -0.008 0.000 1.073 75 L CA 1.589 56.435 54.840 0.009 0.000 0.745 75 L CB -0.738 41.390 42.059 0.115 0.000 0.900 75 L HN 0.199 nan 8.230 nan 0.000 0.435 76 E N -0.196 119.989 120.200 -0.023 0.000 2.171 76 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 76 E C 2.128 178.692 176.600 -0.060 0.000 0.997 76 E CA 1.364 57.740 56.400 -0.039 0.000 0.810 76 E CB -0.169 29.492 29.700 -0.066 0.000 0.738 76 E HN 0.416 nan 8.360 nan 0.000 0.467 77 A N -0.501 122.240 122.820 -0.131 0.000 2.015 77 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 77 A C 2.138 179.710 177.584 -0.021 0.000 1.163 77 A CA 1.347 53.309 52.037 -0.126 0.000 0.646 77 A CB -0.487 18.277 19.000 -0.393 0.000 0.806 77 A HN 0.322 nan 8.150 nan 0.000 0.448 78 G N -0.574 108.216 108.800 -0.017 0.000 3.337 78 G HA2 0.463 4.423 3.960 -0.000 0.000 0.246 78 G HA3 0.463 4.423 3.960 -0.000 0.000 0.246 78 G C 0.340 175.258 174.900 0.029 0.000 1.131 78 G CA 0.489 45.602 45.100 0.022 0.000 0.773 78 G HN 0.692 nan 8.290 nan 0.000 0.544 79 I N -3.835 116.747 120.570 0.019 0.000 3.279 79 I HA 0.564 4.734 4.170 -0.000 0.000 0.315 79 I C -1.329 174.794 176.117 0.010 0.000 1.187 79 I CA -1.592 59.720 61.300 0.019 0.000 0.953 79 I CB 1.748 39.759 38.000 0.019 0.000 1.279 79 I HN -0.180 nan 8.210 nan 0.000 0.465 80 N N 2.238 120.941 118.700 0.004 0.000 2.495 80 N HA 0.414 5.154 4.740 -0.000 0.000 0.280 80 N C -2.015 173.477 175.510 -0.029 0.000 1.168 80 N CA -1.458 51.588 53.050 -0.007 0.000 0.978 80 N CB 0.851 39.336 38.487 -0.004 0.000 1.191 80 N HN 0.507 nan 8.380 nan 0.000 0.497 81 P HA -0.164 nan 4.420 nan 0.000 0.225 81 P C 0.915 178.162 177.300 -0.089 0.000 1.148 81 P CA 1.335 64.400 63.100 -0.057 0.000 0.779 81 P CB -0.127 31.545 31.700 -0.047 0.000 0.780 82 T N -4.933 109.574 114.554 -0.078 0.000 3.148 82 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 82 T C 0.552 175.126 174.700 -0.210 0.000 1.134 82 T CA -0.128 61.906 62.100 -0.110 0.000 1.051 82 T CB -0.430 68.419 68.868 -0.033 0.000 0.959 82 T HN -0.058 nan 8.240 nan 0.000 0.525 83 D N 1.183 121.483 120.400 -0.167 0.000 2.388 83 D HA 0.321 4.961 4.640 -0.000 0.000 0.254 83 D C -0.027 176.132 176.300 -0.234 0.000 1.111 83 D CA -0.312 53.622 54.000 -0.110 0.000 0.993 83 D CB 0.718 41.521 40.800 0.005 0.000 1.118 83 D HN 0.395 nan 8.370 nan 0.000 0.502 84 H N 0.120 119.253 119.070 0.105 0.000 2.524 84 H HA 0.535 5.091 4.556 -0.000 0.000 0.353 84 H C -0.674 174.749 175.328 0.158 0.000 1.136 84 H CA -0.671 55.488 56.048 0.186 0.000 1.193 84 H CB 2.467 32.388 29.762 0.264 0.000 1.558 84 H HN 0.148 nan 8.280 nan 0.000 0.515 85 L N 3.827 125.234 121.223 0.306 0.000 2.408 85 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 85 L C -1.436 175.581 176.870 0.244 0.000 0.986 85 L CA -0.662 54.304 54.840 0.209 0.000 0.820 85 L CB 2.127 44.275 42.059 0.148 0.000 1.303 85 L HN 0.610 nan 8.230 nan 0.000 0.411 86 I N 3.167 123.787 120.570 0.082 0.000 2.722 86 I HA 0.616 4.786 4.170 -0.000 0.000 0.295 86 I C -1.082 174.967 176.117 -0.113 0.000 1.161 86 I CA 0.107 61.395 61.300 -0.020 0.000 1.032 86 I CB 2.494 40.500 38.000 0.010 0.000 1.244 86 I HN 0.717 nan 8.210 nan 0.000 0.421 87 T N 3.739 118.200 114.554 -0.155 0.000 2.681 87 T HA 0.778 5.128 4.350 -0.000 0.000 0.296 87 T C -0.121 174.478 174.700 -0.170 0.000 1.157 87 T CA 0.309 62.300 62.100 -0.182 0.000 1.025 87 T CB 1.532 70.229 68.868 -0.284 0.000 1.441 87 T HN 0.759 nan 8.240 nan 0.000 0.504 88 A N 0.241 122.923 122.820 -0.230 0.000 3.155 88 A HA 0.474 4.794 4.320 -0.000 0.000 0.170 88 A C 0.860 178.252 177.584 -0.320 0.000 2.084 88 A CA 0.679 52.527 52.037 -0.315 0.000 1.019 88 A CB -0.866 17.813 19.000 -0.535 0.000 1.912 88 A HN 1.031 nan 8.150 nan 0.000 0.816 89 Y N -1.929 118.238 120.300 -0.222 0.000 2.466 89 Y HA 0.448 4.998 4.550 -0.000 0.000 0.272 89 Y C 1.198 176.944 175.900 -0.257 0.000 1.169 89 Y CA 0.064 58.003 58.100 -0.268 0.000 1.285 89 Y CB -0.194 38.004 38.460 -0.436 0.000 1.078 89 Y HN 0.300 nan 8.280 nan 0.000 0.523 90 R N 1.623 121.875 120.500 -0.413 0.000 3.570 90 R HA 0.565 4.905 4.340 -0.000 0.000 0.233 90 R C 0.045 176.255 176.300 -0.150 0.000 1.492 90 R CA 0.232 56.191 56.100 -0.234 0.000 1.504 90 R CB -0.311 29.830 30.300 -0.264 0.000 1.314 90 R HN 0.406 nan 8.270 nan 0.000 0.687 91 A N 1.101 123.821 122.820 -0.166 0.000 2.571 91 A HA 0.155 4.475 4.320 -0.000 0.000 0.274 91 A C 0.486 178.144 177.584 0.124 0.000 1.196 91 A CA -0.317 51.776 52.037 0.094 0.000 0.957 91 A CB -0.036 19.103 19.000 0.232 0.000 1.150 91 A HN 0.772 nan 8.150 nan 0.000 0.539 92 H N -0.718 118.387 119.070 0.059 0.000 2.395 92 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 92 H C 2.339 177.644 175.328 -0.038 0.000 1.070 92 H CA 0.811 56.869 56.048 0.017 0.000 1.356 92 H CB 0.232 29.986 29.762 -0.013 0.000 1.401 92 H HN 0.475 nan 8.280 nan 0.000 0.524 93 G N 0.790 109.561 108.800 -0.048 0.000 2.421 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 93 G C 1.153 175.896 174.900 -0.262 0.000 1.171 93 G CA 0.816 45.793 45.100 -0.207 0.000 0.775 93 G HN 0.220 nan 8.290 nan 0.000 0.543 94 F N 1.412 121.270 119.950 -0.152 0.000 2.075 94 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 94 F C 3.170 178.633 175.800 -0.561 0.000 1.113 94 F CA 1.709 59.496 58.000 -0.354 0.000 1.218 94 F CB -1.132 37.633 39.000 -0.393 0.000 0.984 94 F HN 0.023 nan 8.300 nan 0.000 0.472 95 T N 0.578 114.908 114.554 -0.373 0.000 2.721 95 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 95 T C 1.706 176.330 174.700 -0.127 0.000 1.038 95 T CA 1.800 63.704 62.100 -0.326 0.000 1.145 95 T CB -0.787 68.104 68.868 0.038 0.000 0.858 95 T HN 0.227 nan 8.240 nan 0.000 0.459 96 F N 2.297 122.153 119.950 -0.157 0.000 2.060 96 F HA -0.159 4.368 4.527 -0.000 0.000 0.295 96 F C 2.770 178.489 175.800 -0.135 0.000 1.120 96 F CA 1.956 59.884 58.000 -0.120 0.000 1.205 96 F CB -0.970 37.968 39.000 -0.103 0.000 0.986 96 F HN 0.225 nan 8.300 nan 0.000 0.470 97 T N -1.396 113.045 114.554 -0.188 0.000 2.929 97 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 97 T C 1.864 176.400 174.700 -0.273 0.000 1.085 97 T CA 0.756 62.693 62.100 -0.273 0.000 1.125 97 T CB -0.520 68.275 68.868 -0.122 0.000 0.874 97 T HN 0.207 nan 8.240 nan 0.000 0.494 98 R N 1.008 121.348 120.500 -0.266 0.000 2.325 98 R HA 0.249 4.589 4.340 -0.000 0.000 0.214 98 R C 1.791 177.966 176.300 -0.208 0.000 0.961 98 R CA 0.670 56.632 56.100 -0.232 0.000 1.086 98 R CB -0.313 29.794 30.300 -0.321 0.000 1.037 98 R HN 0.726 nan 8.270 nan 0.000 0.493 99 G N 0.013 108.644 108.800 -0.282 0.000 2.253 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 99 G C -0.128 174.671 174.900 -0.169 0.000 0.997 99 G CA -0.598 44.370 45.100 -0.220 0.000 0.640 99 G HN 0.147 nan 8.290 nan 0.000 0.496 100 L N 2.539 123.687 121.223 -0.125 0.000 2.417 100 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 100 L C 1.477 178.364 176.870 0.028 0.000 1.158 100 L CA 0.412 55.242 54.840 -0.018 0.000 0.819 100 L CB 1.351 43.441 42.059 0.051 0.000 1.112 100 L HN 0.574 nan 8.230 nan 0.000 0.458 101 S N 1.537 117.279 115.700 0.069 0.000 2.603 101 S HA 0.240 4.710 4.470 -0.000 0.000 0.268 101 S C 1.160 175.876 174.600 0.193 0.000 1.317 101 S CA -0.717 57.557 58.200 0.123 0.000 1.012 101 S CB 1.028 64.269 63.200 0.069 0.000 0.926 101 S HN 0.330 nan 8.310 nan 0.000 0.539 102 V N 2.471 122.514 119.914 0.215 0.000 2.515 102 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 102 V C 2.866 179.029 176.094 0.115 0.000 1.058 102 V CA 1.923 64.303 62.300 0.134 0.000 1.064 102 V CB -1.135 30.715 31.823 0.045 0.000 0.675 102 V HN 0.852 nan 8.190 nan 0.000 0.461 103 R N 0.300 120.881 120.500 0.135 0.000 2.096 103 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 103 R C 2.310 178.771 176.300 0.268 0.000 1.139 103 R CA 2.245 58.483 56.100 0.230 0.000 0.952 103 R CB -0.228 30.146 30.300 0.123 0.000 0.854 103 R HN 0.712 nan 8.270 nan 0.000 0.436 104 E N -0.182 120.130 120.200 0.186 0.000 2.170 104 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 104 E C 1.949 178.618 176.600 0.115 0.000 0.981 104 E CA 0.643 57.142 56.400 0.167 0.000 0.830 104 E CB 0.002 29.783 29.700 0.134 0.000 0.775 104 E HN 0.322 nan 8.360 nan 0.000 0.470 105 I N 1.239 121.869 120.570 0.100 0.000 2.163 105 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 105 I C 2.316 178.426 176.117 -0.011 0.000 1.085 105 I CA 1.325 62.655 61.300 0.049 0.000 1.347 105 I CB -0.283 37.746 38.000 0.048 0.000 1.044 105 I HN 0.153 nan 8.210 nan 0.000 0.408 106 L N 0.334 121.562 121.223 0.007 0.000 2.131 106 L HA -0.072 4.267 4.340 -0.000 0.000 0.206 106 L C 2.848 179.699 176.870 -0.032 0.000 1.087 106 L CA 0.921 55.743 54.840 -0.030 0.000 0.767 106 L CB -0.580 41.474 42.059 -0.009 0.000 0.917 106 L HN 0.184 nan 8.230 nan 0.000 0.441 107 A N -0.047 122.770 122.820 -0.005 0.000 1.933 107 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 107 A C 2.154 179.720 177.584 -0.030 0.000 1.175 107 A CA 1.876 53.870 52.037 -0.071 0.000 0.628 107 A CB -0.383 18.584 19.000 -0.056 0.000 0.814 107 A HN 0.355 nan 8.150 nan 0.000 0.444 108 E N 0.336 120.544 120.200 0.013 0.000 2.031 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 108 E C 1.863 178.470 176.600 0.011 0.000 0.994 108 E CA 1.328 57.746 56.400 0.031 0.000 0.800 108 E CB -0.453 29.287 29.700 0.068 0.000 0.752 108 E HN 0.590 nan 8.360 nan 0.000 0.447 109 L N 0.211 121.416 121.223 -0.030 0.000 2.043 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 109 L C 2.320 179.182 176.870 -0.014 0.000 1.075 109 L CA 1.897 56.712 54.840 -0.041 0.000 0.752 109 L CB -0.992 41.000 42.059 -0.113 0.000 0.891 109 L HN 0.313 nan 8.230 nan 0.000 0.432 110 T N -2.858 111.677 114.554 -0.032 0.000 3.129 110 T HA 0.241 4.591 4.350 -0.000 0.000 0.251 110 T C 1.170 175.848 174.700 -0.035 0.000 1.117 110 T CA 0.241 62.320 62.100 -0.035 0.000 1.034 110 T CB -0.094 68.735 68.868 -0.065 0.000 0.968 110 T HN 0.477 nan 8.240 nan 0.000 0.526 111 G N 2.382 111.170 108.800 -0.020 0.000 2.374 111 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.289 111 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.289 111 G C -0.211 174.669 174.900 -0.034 0.000 1.004 111 G CA -0.508 44.585 45.100 -0.012 0.000 1.292 111 G HN 0.539 nan 8.290 nan 0.000 0.502 112 R N -0.172 120.301 120.500 -0.045 0.000 2.930 112 R HA 0.480 4.820 4.340 -0.000 0.000 0.257 112 R C 1.615 177.896 176.300 -0.032 0.000 1.107 112 R CA -0.561 55.499 56.100 -0.067 0.000 0.999 112 R CB 0.538 30.752 30.300 -0.143 0.000 1.209 112 R HN 0.461 nan 8.270 nan 0.000 0.486 113 K N -0.459 119.927 120.400 -0.024 0.000 2.288 113 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 113 K C 1.366 177.998 176.600 0.054 0.000 1.048 113 K CA 1.482 57.779 56.287 0.017 0.000 0.956 113 K CB -0.008 32.505 32.500 0.022 0.000 0.746 113 K HN 0.638 nan 8.250 nan 0.000 0.461 114 G N 1.727 110.561 108.800 0.056 0.000 2.848 114 G HA2 0.074 4.034 3.960 -0.000 0.000 0.208 114 G HA3 0.074 4.034 3.960 -0.000 0.000 0.208 114 G C 0.518 175.511 174.900 0.155 0.000 1.152 114 G CA 0.003 45.208 45.100 0.174 0.000 0.789 114 G HN 0.390 nan 8.290 nan 0.000 0.531 115 G N -0.689 108.160 108.800 0.081 0.000 2.569 115 G HA2 0.248 4.208 3.960 -0.000 0.000 0.249 115 G HA3 0.248 4.208 3.960 -0.000 0.000 0.249 115 G C 1.433 176.391 174.900 0.098 0.000 1.216 115 G CA 0.164 45.314 45.100 0.084 0.000 0.845 115 G HN 0.436 nan 8.290 nan 0.000 0.568 116 C N 0.031 119.396 119.300 0.109 0.000 2.413 116 C HA 0.169 4.629 4.460 -0.000 0.000 0.276 116 C C 2.522 177.574 174.990 0.102 0.000 1.248 116 C CA 0.879 59.964 59.018 0.112 0.000 1.742 116 C CB -1.115 26.705 27.740 0.133 0.000 2.017 116 C HN 0.774 nan 8.230 nan 0.000 0.481 117 A N -0.261 122.628 122.820 0.116 0.000 2.640 117 A HA 0.410 4.730 4.320 -0.000 0.000 0.282 117 A C 0.965 178.585 177.584 0.060 0.000 1.357 117 A CA -0.114 51.981 52.037 0.097 0.000 0.946 117 A CB -0.749 18.351 19.000 0.166 0.000 1.065 117 A HN 0.672 nan 8.150 nan 0.000 0.541 118 K N -1.465 118.969 120.400 0.057 0.000 2.960 118 K HA -0.244 4.076 4.320 -0.000 0.000 0.259 118 K C 0.904 177.533 176.600 0.047 0.000 1.025 118 K CA 0.867 57.187 56.287 0.055 0.000 0.756 118 K CB -1.817 30.720 32.500 0.061 0.000 1.221 118 K HN 1.706 nan 8.250 nan 0.000 0.483 119 G N -0.515 108.315 108.800 0.050 0.000 2.160 119 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 119 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 119 G C 0.687 175.614 174.900 0.045 0.000 1.008 119 G CA 0.616 45.739 45.100 0.039 0.000 0.724 119 G HN 0.268 nan 8.290 nan 0.000 0.514 120 K N -0.331 120.106 120.400 0.062 0.000 2.323 120 K HA 0.165 4.485 4.320 -0.000 0.000 0.197 120 K C 2.343 178.999 176.600 0.093 0.000 1.043 120 K CA 1.080 57.401 56.287 0.057 0.000 0.997 120 K CB 0.296 32.825 32.500 0.048 0.000 0.807 120 K HN 0.432 nan 8.250 nan 0.000 0.497 121 G N 0.360 109.254 108.800 0.156 0.000 2.724 121 G HA2 0.262 4.222 3.960 -0.000 0.000 0.205 121 G HA3 0.262 4.222 3.960 -0.000 0.000 0.205 121 G C 0.630 175.733 174.900 0.339 0.000 1.112 121 G CA 0.485 45.756 45.100 0.286 0.000 0.793 121 G HN 0.417 nan 8.290 nan 0.000 0.526 122 G N -0.044 108.881 108.800 0.208 0.000 2.804 122 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.230 122 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.230 122 G C 1.134 176.140 174.900 0.176 0.000 1.386 122 G CA 0.584 45.785 45.100 0.169 0.000 0.875 122 G HN 1.212 nan 8.290 nan 0.000 0.557 123 S N -0.619 115.179 115.700 0.163 0.000 2.406 123 S HA -0.312 4.158 4.470 -0.000 0.000 0.242 123 S C 2.497 177.238 174.600 0.234 0.000 1.079 123 S CA 3.246 61.596 58.200 0.250 0.000 1.133 123 S CB -0.415 62.976 63.200 0.318 0.000 1.005 123 S HN 0.733 nan 8.310 nan 0.000 0.443 124 M N 0.386 120.023 119.600 0.062 0.000 2.492 124 M HA 0.055 4.535 4.480 -0.000 0.000 0.262 124 M C 0.008 176.120 176.300 -0.315 0.000 1.090 124 M CA 0.799 55.993 55.300 -0.176 0.000 1.110 124 M CB -0.226 32.125 32.600 -0.415 0.000 1.407 124 M HN 0.353 nan 8.290 nan 0.000 0.470 125 H N 0.757 119.913 119.070 0.143 0.000 2.530 125 H HA 0.511 5.067 4.556 -0.000 0.000 0.246 125 H C -0.774 174.595 175.328 0.068 0.000 1.346 125 H CA -0.120 55.968 56.048 0.067 0.000 1.424 125 H CB 0.154 30.061 29.762 0.242 0.000 1.445 125 H HN 0.243 nan 8.280 nan 0.000 0.511 126 M N 2.057 121.667 119.600 0.017 0.000 2.436 126 M HA 0.385 4.865 4.480 -0.000 0.000 0.331 126 M C -1.220 175.014 176.300 -0.111 0.000 1.135 126 M CA -0.739 54.644 55.300 0.137 0.000 0.987 126 M CB 2.049 34.793 32.600 0.240 0.000 1.687 126 M HN 0.278 nan 8.290 nan 0.000 0.445 127 Y N 0.585 120.990 120.300 0.174 0.000 2.462 127 Y HA 0.815 5.365 4.550 -0.000 0.000 0.346 127 Y C -0.094 175.904 175.900 0.164 0.000 0.976 127 Y CA -0.742 57.413 58.100 0.093 0.000 1.044 127 Y CB 2.081 40.543 38.460 0.004 0.000 1.230 127 Y HN 0.783 nan 8.280 nan 0.000 0.455 128 A N 1.478 124.497 122.820 0.331 0.000 2.533 128 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 128 A C -1.414 176.223 177.584 0.089 0.000 1.228 128 A CA -1.114 51.045 52.037 0.204 0.000 0.689 128 A CB 1.206 20.320 19.000 0.189 0.000 1.303 128 A HN 0.459 nan 8.150 nan 0.000 0.444 129 K N 1.117 121.538 120.400 0.035 0.000 2.419 129 K HA 0.190 4.510 4.320 -0.000 0.000 0.282 129 K C -0.007 176.557 176.600 -0.060 0.000 1.056 129 K CA 1.092 57.370 56.287 -0.016 0.000 1.035 129 K CB -0.893 31.599 32.500 -0.014 0.000 0.921 129 K HN 0.616 nan 8.250 nan 0.000 0.472 130 N N 1.858 120.470 118.700 -0.146 0.000 2.753 130 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 130 N C -1.161 174.226 175.510 -0.205 0.000 1.097 130 N CA 1.059 53.991 53.050 -0.196 0.000 0.786 130 N CB -1.636 36.732 38.487 -0.200 0.000 1.137 130 N HN 0.458 nan 8.380 nan 0.000 0.566 131 F N 0.777 120.468 119.950 -0.432 0.000 2.347 131 F HA 0.379 4.906 4.527 -0.000 0.000 0.366 131 F C 0.074 175.604 175.800 -0.449 0.000 1.107 131 F CA -1.234 56.567 58.000 -0.330 0.000 1.058 131 F CB 0.221 39.134 39.000 -0.144 0.000 1.236 131 F HN 0.042 nan 8.300 nan 0.000 0.456 132 Y N 4.839 124.886 120.300 -0.423 0.000 2.471 132 Y HA 0.340 4.890 4.550 -0.000 0.000 0.321 132 Y C 1.515 176.947 175.900 -0.780 0.000 1.195 132 Y CA 0.267 58.163 58.100 -0.340 0.000 1.272 132 Y CB -0.615 37.768 38.460 -0.128 0.000 1.097 132 Y HN 0.861 nan 8.280 nan 0.000 0.507 133 G N 0.130 107.873 108.800 -1.762 0.000 2.697 133 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.240 133 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.240 133 G C 0.307 174.691 174.900 -0.860 0.000 1.346 133 G CA -0.654 43.417 45.100 -1.716 0.000 0.887 133 G HN 0.681 nan 8.290 nan 0.000 0.569 134 G N -0.258 108.290 108.800 -0.420 0.000 2.425 134 G HA2 0.588 4.548 3.960 -0.000 0.000 0.302 134 G HA3 0.588 4.548 3.960 -0.000 0.000 0.302 134 G C -0.270 174.537 174.900 -0.154 0.000 1.159 134 G CA -0.213 44.773 45.100 -0.189 0.000 0.865 134 G HN 0.851 nan 8.290 nan 0.000 0.515 135 N N 0.118 118.777 118.700 -0.069 0.000 2.225 135 N HA 0.346 5.086 4.740 -0.000 0.000 0.298 135 N C 0.479 176.023 175.510 0.056 0.000 1.076 135 N CA -0.529 52.547 53.050 0.043 0.000 0.792 135 N CB 2.421 40.926 38.487 0.030 0.000 1.498 135 N HN 0.545 nan 8.380 nan 0.000 0.474 136 G N 0.541 109.405 108.800 0.107 0.000 3.088 136 G HA2 0.126 4.086 3.960 -0.000 0.000 0.217 136 G HA3 0.126 4.086 3.960 -0.000 0.000 0.217 136 G C 0.326 175.261 174.900 0.058 0.000 1.159 136 G CA 0.242 45.379 45.100 0.062 0.000 0.760 136 G HN 0.423 nan 8.290 nan 0.000 0.550 137 I N 2.096 122.714 120.570 0.080 0.000 2.339 137 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 137 I C 0.145 176.289 176.117 0.046 0.000 0.994 137 I CA -1.370 59.963 61.300 0.055 0.000 1.191 137 I CB 1.262 39.297 38.000 0.058 0.000 1.343 137 I HN -0.304 nan 8.210 nan 0.000 0.458 138 V N 6.560 126.499 119.914 0.041 0.000 2.655 138 V HA 0.355 4.475 4.120 -0.000 0.000 0.300 138 V C 1.385 177.475 176.094 -0.006 0.000 1.044 138 V CA 1.380 63.704 62.300 0.039 0.000 1.095 138 V CB 0.505 32.355 31.823 0.046 0.000 0.952 138 V HN 1.125 nan 8.190 nan 0.000 0.485 139 G N 4.153 112.931 108.800 -0.036 0.000 2.498 139 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.229 139 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.229 139 G C 1.245 176.101 174.900 -0.073 0.000 1.156 139 G CA 0.792 45.839 45.100 -0.088 0.000 0.680 139 G HN 1.505 nan 8.290 nan 0.000 0.512 140 A N 0.759 123.558 122.820 -0.035 0.000 1.957 140 A HA -0.331 3.989 4.320 -0.000 0.000 0.224 140 A C 2.261 179.830 177.584 -0.025 0.000 1.287 140 A CA 3.593 55.619 52.037 -0.019 0.000 0.682 140 A CB -0.653 18.355 19.000 0.012 0.000 0.833 140 A HN 1.535 nan 8.150 nan 0.000 0.482 141 Q N -0.137 119.646 119.800 -0.028 0.000 2.436 141 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 141 Q C 1.810 177.799 176.000 -0.019 0.000 0.965 141 Q CA 1.671 57.458 55.803 -0.027 0.000 0.910 141 Q CB -0.969 27.744 28.738 -0.042 0.000 0.980 141 Q HN 0.446 nan 8.270 nan 0.000 0.491 142 V N 2.090 121.986 119.914 -0.031 0.000 2.270 142 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 142 V C -0.518 175.595 176.094 0.032 0.000 1.043 142 V CA 1.954 64.255 62.300 0.002 0.000 1.014 142 V CB -1.633 30.095 31.823 -0.159 0.000 0.645 142 V HN 0.296 nan 8.190 nan 0.000 0.447 143 P HA -0.082 nan 4.420 nan 0.000 0.217 143 P C 2.010 179.308 177.300 -0.003 0.000 1.151 143 P CA 1.244 64.346 63.100 0.003 0.000 0.828 143 P CB -0.021 31.668 31.700 -0.019 0.000 0.788 144 L N -0.786 120.421 121.223 -0.027 0.000 1.989 144 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 144 L C 2.617 179.430 176.870 -0.095 0.000 1.071 144 L CA 2.147 56.951 54.840 -0.060 0.000 0.749 144 L CB -1.646 40.380 42.059 -0.055 0.000 0.890 144 L HN 0.099 nan 8.230 nan 0.000 0.431 145 G N -0.644 108.114 108.800 -0.069 0.000 2.446 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 145 G C 1.698 176.540 174.900 -0.097 0.000 1.168 145 G CA 0.841 45.888 45.100 -0.088 0.000 0.771 145 G HN 0.506 nan 8.290 nan 0.000 0.551 146 A N 0.589 123.394 122.820 -0.026 0.000 2.019 146 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 146 A C 2.598 180.185 177.584 0.005 0.000 1.164 146 A CA 2.011 54.054 52.037 0.009 0.000 0.644 146 A CB -0.710 18.380 19.000 0.150 0.000 0.805 146 A HN 0.525 nan 8.150 nan 0.000 0.449 147 G N -0.122 108.659 108.800 -0.032 0.000 2.408 147 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 147 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 147 G C 1.437 176.258 174.900 -0.132 0.000 1.156 147 G CA 0.868 45.937 45.100 -0.052 0.000 0.793 147 G HN 0.479 nan 8.290 nan 0.000 0.535 148 I N 1.459 121.906 120.570 -0.205 0.000 2.361 148 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 148 I C 3.162 179.143 176.117 -0.227 0.000 1.133 148 I CA 0.868 61.983 61.300 -0.309 0.000 1.413 148 I CB -0.069 37.678 38.000 -0.422 0.000 1.073 148 I HN 0.224 nan 8.210 nan 0.000 0.424 149 A N 0.767 123.507 122.820 -0.134 0.000 1.929 149 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 149 A C 2.253 179.824 177.584 -0.021 0.000 1.176 149 A CA 1.134 53.128 52.037 -0.071 0.000 0.628 149 A CB -0.678 18.288 19.000 -0.058 0.000 0.816 149 A HN 0.380 nan 8.150 nan 0.000 0.444 150 L N -0.118 121.103 121.223 -0.002 0.000 2.079 150 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 150 L C 2.586 179.443 176.870 -0.022 0.000 1.081 150 L CA 2.182 57.037 54.840 0.025 0.000 0.752 150 L CB -0.595 41.471 42.059 0.012 0.000 0.896 150 L HN 0.340 nan 8.230 nan 0.000 0.433 151 A N -1.259 121.504 122.820 -0.094 0.000 1.855 151 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 151 A C 2.405 179.989 177.584 -0.001 0.000 1.191 151 A CA 1.669 53.649 52.037 -0.094 0.000 0.613 151 A CB -1.501 17.398 19.000 -0.168 0.000 0.829 151 A HN 0.624 nan 8.150 nan 0.000 0.442 152 C N -0.515 118.752 119.300 -0.055 0.000 2.363 152 C HA -0.189 4.271 4.460 -0.000 0.000 0.274 152 C C 2.739 177.762 174.990 0.055 0.000 1.183 152 C CA 1.655 60.674 59.018 0.001 0.000 1.771 152 C CB -1.065 26.672 27.740 -0.006 0.000 2.059 152 C HN 0.709 nan 8.230 nan 0.000 0.455 153 K N -1.022 119.417 120.400 0.065 0.000 2.097 153 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 153 K C 1.949 178.608 176.600 0.098 0.000 1.049 153 K CA 1.679 58.012 56.287 0.077 0.000 0.933 153 K CB -0.339 32.215 32.500 0.089 0.000 0.717 153 K HN 0.698 nan 8.250 nan 0.000 0.442 154 Y N 0.883 121.166 120.300 -0.029 0.000 2.475 154 Y HA 0.033 4.583 4.550 -0.000 0.000 0.289 154 Y C 1.247 177.130 175.900 -0.028 0.000 1.121 154 Y CA 0.847 58.924 58.100 -0.038 0.000 1.257 154 Y CB 0.273 38.700 38.460 -0.055 0.000 1.026 154 Y HN 0.137 nan 8.280 nan 0.000 0.555 155 N N 0.395 119.183 118.700 0.146 0.000 2.353 155 N HA 0.076 4.816 4.740 -0.000 0.000 0.185 155 N C 0.737 176.260 175.510 0.022 0.000 1.098 155 N CA 0.900 53.994 53.050 0.074 0.000 0.872 155 N CB -0.086 38.460 38.487 0.098 0.000 0.970 155 N HN 0.328 nan 8.380 nan 0.000 0.467 156 G N 2.152 110.962 108.800 0.018 0.000 2.195 156 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 156 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 156 G C 0.559 175.469 174.900 0.017 0.000 0.817 156 G CA 0.435 45.539 45.100 0.008 0.000 1.235 156 G HN 0.151 nan 8.290 nan 0.000 0.358 157 K N 0.599 121.021 120.400 0.036 0.000 2.562 157 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 157 K C 0.791 177.418 176.600 0.044 0.000 1.131 157 K CA 0.113 56.425 56.287 0.041 0.000 1.059 157 K CB 0.645 33.182 32.500 0.063 0.000 0.913 157 K HN 0.419 nan 8.250 nan 0.000 0.563 158 D N 1.569 121.992 120.400 0.038 0.000 3.059 158 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 158 D C -0.488 175.843 176.300 0.052 0.000 1.169 158 D CA 1.201 55.222 54.000 0.035 0.000 0.902 158 D CB -0.672 40.141 40.800 0.023 0.000 1.116 158 D HN 0.430 nan 8.370 nan 0.000 0.417 159 E N -0.522 119.726 120.200 0.081 0.000 2.349 159 E HA 0.467 4.817 4.350 -0.000 0.000 0.262 159 E C 0.762 177.434 176.600 0.120 0.000 1.088 159 E CA -0.655 55.816 56.400 0.119 0.000 0.899 159 E CB 1.644 31.467 29.700 0.206 0.000 1.044 159 E HN 0.157 nan 8.360 nan 0.000 0.420 160 V N -1.657 118.334 119.914 0.129 0.000 3.229 160 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 160 V C -0.760 175.410 176.094 0.127 0.000 1.206 160 V CA -0.881 61.477 62.300 0.097 0.000 1.051 160 V CB 1.861 33.721 31.823 0.062 0.000 1.183 160 V HN 0.822 nan 8.190 nan 0.000 0.466 161 C N 1.210 120.542 119.300 0.052 0.000 2.482 161 C HA 0.789 5.249 4.460 -0.000 0.000 0.317 161 C C -0.945 174.034 174.990 -0.018 0.000 1.197 161 C CA -0.365 58.678 59.018 0.041 0.000 1.432 161 C CB 0.520 28.240 27.740 -0.033 0.000 2.062 161 C HN 0.868 nan 8.230 nan 0.000 0.471 162 L N 4.732 125.958 121.223 0.005 0.000 2.280 162 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 162 L C 0.341 177.173 176.870 -0.063 0.000 1.023 162 L CA 0.606 55.423 54.840 -0.039 0.000 0.819 162 L CB 1.747 43.791 42.059 -0.025 0.000 1.212 162 L HN 0.728 nan 8.230 nan 0.000 0.420 163 T N 5.126 119.629 114.554 -0.086 0.000 2.842 163 T HA 0.613 4.963 4.350 -0.000 0.000 0.308 163 T C -0.338 174.384 174.700 0.036 0.000 1.041 163 T CA -0.403 61.677 62.100 -0.035 0.000 0.964 163 T CB 0.462 69.299 68.868 -0.052 0.000 0.972 163 T HN 0.070 nan 8.240 nan 0.000 0.460 164 L N 4.318 125.511 121.223 -0.050 0.000 2.334 164 L HA 0.716 5.056 4.340 -0.000 0.000 0.275 164 L C -0.432 176.420 176.870 -0.030 0.000 1.036 164 L CA -0.834 53.928 54.840 -0.130 0.000 0.807 164 L CB 0.673 42.585 42.059 -0.245 0.000 1.231 164 L HN 0.660 nan 8.230 nan 0.000 0.438 165 Y N -0.750 119.481 120.300 -0.115 0.000 2.615 165 Y HA 0.875 5.425 4.550 -0.000 0.000 0.341 165 Y C 0.147 175.939 175.900 -0.180 0.000 1.089 165 Y CA -1.671 56.335 58.100 -0.155 0.000 1.049 165 Y CB 0.818 39.201 38.460 -0.128 0.000 1.296 165 Y HN 0.610 nan 8.280 nan 0.000 0.470 166 G N 0.549 109.314 108.800 -0.060 0.000 2.507 166 G HA2 0.239 4.199 3.960 -0.000 0.000 0.271 166 G HA3 0.239 4.199 3.960 -0.000 0.000 0.271 166 G C 0.302 175.122 174.900 -0.133 0.000 1.189 166 G CA -0.112 44.899 45.100 -0.149 0.000 0.859 166 G HN 0.891 nan 8.290 nan 0.000 0.542 167 D N 0.812 121.038 120.400 -0.290 0.000 2.172 167 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 167 D C 2.176 178.384 176.300 -0.155 0.000 0.999 167 D CA 1.549 55.277 54.000 -0.453 0.000 0.856 167 D CB -0.927 39.594 40.800 -0.464 0.000 0.934 167 D HN 0.501 nan 8.370 nan 0.000 0.453 168 G N 0.756 109.511 108.800 -0.075 0.000 2.450 168 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 168 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 168 G C 1.617 176.529 174.900 0.019 0.000 1.130 168 G CA 1.211 46.308 45.100 -0.005 0.000 0.760 168 G HN 0.585 nan 8.290 nan 0.000 0.557 169 A N 0.139 122.971 122.820 0.019 0.000 2.345 169 A HA 0.684 5.004 4.320 -0.000 0.000 0.225 169 A C 2.155 179.733 177.584 -0.011 0.000 1.243 169 A CA 1.019 53.062 52.037 0.011 0.000 0.875 169 A CB -0.017 18.988 19.000 0.008 0.000 0.929 169 A HN 0.578 nan 8.150 nan 0.000 0.502 170 A N -0.063 122.793 122.820 0.060 0.000 2.252 170 A HA 0.082 4.402 4.320 -0.000 0.000 0.207 170 A C 0.966 178.629 177.584 0.132 0.000 1.194 170 A CA 0.548 52.648 52.037 0.105 0.000 0.809 170 A CB -0.236 18.910 19.000 0.243 0.000 0.814 170 A HN 0.409 nan 8.150 nan 0.000 0.482 171 N N -0.268 118.506 118.700 0.123 0.000 2.241 171 N HA 0.052 4.792 4.740 -0.000 0.000 0.238 171 N C -0.482 175.117 175.510 0.149 0.000 1.244 171 N CA -0.047 53.129 53.050 0.210 0.000 0.880 171 N CB 0.464 39.038 38.487 0.145 0.000 1.179 171 N HN 0.349 nan 8.380 nan 0.000 0.513 172 Q N 0.366 120.196 119.800 0.050 0.000 2.293 172 Q HA 0.204 4.544 4.340 -0.000 0.000 0.263 172 Q C 1.300 177.334 176.000 0.056 0.000 1.002 172 Q CA -0.092 55.713 55.803 0.004 0.000 0.910 172 Q CB 1.346 30.037 28.738 -0.080 0.000 1.185 172 Q HN 0.325 nan 8.270 nan 0.000 0.401 173 G N 3.634 112.472 108.800 0.063 0.000 2.556 173 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 173 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 173 G C 1.075 176.012 174.900 0.062 0.000 1.156 173 G CA 1.280 46.431 45.100 0.086 0.000 0.766 173 G HN 0.754 nan 8.290 nan 0.000 0.583 174 Q N -0.080 119.701 119.800 -0.031 0.000 2.291 174 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 174 Q C 2.387 178.265 176.000 -0.204 0.000 0.976 174 Q CA 0.857 56.610 55.803 -0.083 0.000 0.875 174 Q CB -0.378 28.314 28.738 -0.075 0.000 0.927 174 Q HN 0.542 nan 8.270 nan 0.000 0.450 175 I N 0.333 120.701 120.570 -0.337 0.000 2.142 175 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 175 I C 1.703 177.243 176.117 -0.961 0.000 1.078 175 I CA 1.326 62.168 61.300 -0.763 0.000 1.343 175 I CB -0.268 37.106 38.000 -1.043 0.000 1.046 175 I HN 0.125 nan 8.210 nan 0.000 0.405 176 F N 1.110 120.747 119.950 -0.522 0.000 2.307 176 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 176 F C 2.380 178.088 175.800 -0.153 0.000 1.076 176 F CA 1.251 59.087 58.000 -0.273 0.000 1.383 176 F CB -0.449 38.501 39.000 -0.083 0.000 1.055 176 F HN 0.136 nan 8.300 nan 0.000 0.526 177 E N -0.324 119.855 120.200 -0.035 0.000 2.230 177 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 177 E C 2.338 178.887 176.600 -0.084 0.000 0.987 177 E CA 0.647 57.031 56.400 -0.027 0.000 0.841 177 E CB -0.161 29.523 29.700 -0.026 0.000 0.783 177 E HN 0.360 nan 8.360 nan 0.000 0.481 178 A N 0.546 123.256 122.820 -0.184 0.000 1.968 178 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 178 A C 1.594 179.148 177.584 -0.051 0.000 1.169 178 A CA 0.842 52.816 52.037 -0.104 0.000 0.638 178 A CB -0.437 18.517 19.000 -0.077 0.000 0.812 178 A HN 0.175 nan 8.150 nan 0.000 0.446 179 Y N 0.372 120.502 120.300 -0.283 0.000 2.114 179 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 179 Y C 2.434 178.400 175.900 0.110 0.000 1.143 179 Y CA 1.101 59.029 58.100 -0.287 0.000 1.135 179 Y CB -1.154 37.080 38.460 -0.376 0.000 0.980 179 Y HN 0.467 nan 8.280 nan 0.000 0.499 180 N N 0.029 118.929 118.700 0.333 0.000 2.000 180 N HA -0.224 4.516 4.740 -0.000 0.000 0.198 180 N C 1.847 177.295 175.510 -0.104 0.000 1.057 180 N CA 2.151 55.311 53.050 0.183 0.000 0.858 180 N CB -0.471 38.057 38.487 0.070 0.000 1.057 180 N HN 0.249 nan 8.380 nan 0.000 0.423 181 M N -0.276 119.169 119.600 -0.258 0.000 2.108 181 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 181 M C 2.167 178.175 176.300 -0.487 0.000 1.066 181 M CA 1.763 56.638 55.300 -0.708 0.000 1.107 181 M CB -0.397 31.713 32.600 -0.816 0.000 1.356 181 M HN 0.345 nan 8.290 nan 0.000 0.406 182 A N 0.301 123.099 122.820 -0.038 0.000 1.917 182 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 182 A C 2.328 180.000 177.584 0.146 0.000 1.182 182 A CA 2.190 54.334 52.037 0.177 0.000 0.633 182 A CB -0.939 18.364 19.000 0.505 0.000 0.819 182 A HN 0.535 nan 8.150 nan 0.000 0.448 183 A N -0.900 122.004 122.820 0.140 0.000 1.872 183 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 183 A C 2.054 179.630 177.584 -0.013 0.000 1.187 183 A CA 1.508 53.621 52.037 0.127 0.000 0.614 183 A CB -0.702 18.416 19.000 0.197 0.000 0.826 183 A HN 0.497 nan 8.150 nan 0.000 0.442 184 L N -0.924 120.193 121.223 -0.176 0.000 1.991 184 L HA -0.209 4.131 4.340 -0.000 0.000 0.221 184 L C 2.085 178.962 176.870 0.011 0.000 1.079 184 L CA 1.999 56.711 54.840 -0.214 0.000 0.778 184 L CB -0.794 40.953 42.059 -0.520 0.000 0.893 184 L HN 0.672 nan 8.230 nan 0.000 0.437 185 W N -0.428 120.902 121.300 0.049 0.000 3.256 185 W HA 0.188 4.848 4.660 -0.000 0.000 0.269 185 W C 0.710 177.260 176.519 0.051 0.000 1.310 185 W CA -0.262 57.110 57.345 0.045 0.000 1.673 185 W CB -1.012 28.476 29.460 0.047 0.000 1.115 185 W HN 0.185 nan 8.180 nan 0.000 0.686 186 K N 0.395 120.927 120.400 0.220 0.000 3.619 186 K HA -0.199 4.121 4.320 -0.000 0.000 0.275 186 K C -0.256 176.447 176.600 0.172 0.000 0.993 186 K CA 0.185 56.572 56.287 0.166 0.000 0.787 186 K CB -1.874 30.698 32.500 0.119 0.000 1.431 186 K HN 0.071 nan 8.250 nan 0.000 0.451 187 L N 1.790 123.127 121.223 0.190 0.000 2.371 187 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 187 L C -1.304 175.624 176.870 0.096 0.000 1.124 187 L CA -2.046 52.883 54.840 0.149 0.000 0.816 187 L CB 0.374 42.527 42.059 0.156 0.000 1.129 187 L HN 0.078 nan 8.230 nan 0.000 0.448 188 P HA 0.030 nan 4.420 nan 0.000 0.241 188 P C -0.597 176.701 177.300 -0.003 0.000 1.760 188 P CA -0.106 63.021 63.100 0.045 0.000 1.081 188 P CB -0.032 31.693 31.700 0.042 0.000 1.975 189 C N 4.414 123.682 119.300 -0.052 0.000 2.455 189 C HA 0.589 5.048 4.460 -0.000 0.000 0.320 189 C C -0.208 174.617 174.990 -0.275 0.000 1.226 189 C CA -0.924 57.953 59.018 -0.235 0.000 1.569 189 C CB 0.216 27.701 27.740 -0.424 0.000 2.200 189 C HN 0.363 nan 8.230 nan 0.000 0.491 190 I N 6.080 126.499 120.570 -0.252 0.000 2.371 190 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 190 I C -0.843 175.206 176.117 -0.113 0.000 1.031 190 I CA -0.143 61.088 61.300 -0.114 0.000 1.180 190 I CB 0.551 38.537 38.000 -0.024 0.000 1.336 190 I HN 0.515 nan 8.210 nan 0.000 0.467 191 F N 6.940 126.962 119.950 0.120 0.000 2.439 191 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 191 F C 0.474 176.322 175.800 0.080 0.000 1.161 191 F CA -0.109 58.005 58.000 0.191 0.000 1.151 191 F CB 0.154 39.362 39.000 0.346 0.000 1.222 191 F HN 0.263 nan 8.300 nan 0.000 0.558 192 I N 3.358 123.974 120.570 0.076 0.000 2.336 192 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 192 I C -0.395 175.437 176.117 -0.476 0.000 0.991 192 I CA -0.537 60.691 61.300 -0.118 0.000 1.227 192 I CB 1.333 39.266 38.000 -0.111 0.000 1.366 192 I HN 0.500 nan 8.210 nan 0.000 0.466 193 C N 7.114 126.140 119.300 -0.457 0.000 2.223 193 C HA 0.263 4.723 4.460 -0.000 0.000 0.324 193 C C 0.510 175.268 174.990 -0.385 0.000 1.196 193 C CA -0.534 58.073 59.018 -0.685 0.000 1.628 193 C CB -0.696 26.795 27.740 -0.415 0.000 2.229 193 C HN 0.706 nan 8.230 nan 0.000 0.486 194 E N 4.261 124.237 120.200 -0.373 0.000 1.944 194 E HA 0.010 4.360 4.350 -0.000 0.000 0.272 194 E C -0.109 176.352 176.600 -0.233 0.000 1.195 194 E CA 0.174 56.439 56.400 -0.225 0.000 0.926 194 E CB 0.229 29.824 29.700 -0.176 0.000 1.051 194 E HN 0.630 nan 8.360 nan 0.000 0.404 195 N N 3.708 122.295 118.700 -0.188 0.000 2.589 195 N HA 0.018 4.758 4.740 -0.000 0.000 0.232 195 N C -0.589 174.850 175.510 -0.118 0.000 1.015 195 N CA -0.551 52.385 53.050 -0.190 0.000 0.931 195 N CB 0.244 38.653 38.487 -0.131 0.000 1.150 195 N HN 0.207 nan 8.380 nan 0.000 0.512 196 N N 3.216 121.831 118.700 -0.143 0.000 2.376 196 N HA 0.217 4.957 4.740 -0.000 0.000 0.249 196 N C -0.381 174.997 175.510 -0.221 0.000 1.140 196 N CA -0.375 52.579 53.050 -0.159 0.000 0.870 196 N CB 0.087 38.477 38.487 -0.161 0.000 1.124 196 N HN 0.353 nan 8.380 nan 0.000 0.505 207 A N 0.649 123.496 122.820 0.045 0.000 2.653 207 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 207 A C -0.183 177.439 177.584 0.063 0.000 1.211 207 A CA 0.516 52.582 52.037 0.049 0.000 0.991 207 A CB 1.086 20.116 19.000 0.051 0.000 1.252 207 A HN 0.247 nan 8.150 nan 0.000 0.593 208 A N -0.592 122.268 122.820 0.066 0.000 2.398 208 A HA 0.714 5.034 4.320 -0.000 0.000 0.301 208 A C 0.910 178.501 177.584 0.011 0.000 1.041 208 A CA 0.213 52.288 52.037 0.063 0.000 0.711 208 A CB 0.941 20.018 19.000 0.129 0.000 1.240 208 A HN 1.112 nan 8.150 nan 0.000 0.420 209 A N 1.407 124.225 122.820 -0.004 0.000 1.902 209 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 209 A C 1.447 178.996 177.584 -0.057 0.000 1.181 209 A CA 2.054 54.074 52.037 -0.028 0.000 0.623 209 A CB -0.336 18.645 19.000 -0.031 0.000 0.818 209 A HN 1.505 nan 8.150 nan 0.000 0.443 210 S N -0.966 114.685 115.700 -0.081 0.000 2.472 210 S HA 0.462 4.932 4.470 -0.000 0.000 0.303 210 S C 0.159 174.584 174.600 -0.291 0.000 1.099 210 S CA 0.165 58.270 58.200 -0.157 0.000 1.077 210 S CB 1.268 64.368 63.200 -0.167 0.000 1.031 210 S HN 0.641 nan 8.310 nan 0.000 0.487 211 T N 0.679 115.011 114.554 -0.372 0.000 3.374 211 T HA 0.380 4.730 4.350 -0.000 0.000 0.267 211 T C -0.951 173.382 174.700 -0.612 0.000 0.996 211 T CA -0.617 61.071 62.100 -0.688 0.000 0.977 211 T CB -0.189 68.520 68.868 -0.265 0.000 1.149 211 T HN 0.405 nan 8.240 nan 0.000 0.517 212 D N 1.564 121.638 120.400 -0.543 0.000 2.493 212 D HA 0.288 4.928 4.640 -0.000 0.000 0.235 212 D C 0.089 176.154 176.300 -0.392 0.000 1.117 212 D CA -0.565 53.204 54.000 -0.386 0.000 0.930 212 D CB 0.513 41.067 40.800 -0.410 0.000 1.010 212 D HN 0.365 nan 8.370 nan 0.000 0.514 213 Y N 0.471 120.786 120.300 0.026 0.000 2.509 213 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 213 Y C 1.915 177.840 175.900 0.042 0.000 1.133 213 Y CA 0.522 58.646 58.100 0.040 0.000 1.283 213 Y CB -0.466 38.038 38.460 0.072 0.000 1.001 213 Y HN 0.467 nan 8.280 nan 0.000 0.555 214 Y N -1.384 118.927 120.300 0.019 0.000 2.517 214 Y HA 0.248 4.798 4.550 -0.000 0.000 0.281 214 Y C 1.447 177.280 175.900 -0.112 0.000 1.125 214 Y CA -0.113 57.977 58.100 -0.017 0.000 1.283 214 Y CB -0.512 37.944 38.460 -0.006 0.000 1.042 214 Y HN -0.155 nan 8.280 nan 0.000 0.547 215 K N 0.142 120.126 120.400 -0.694 0.000 2.374 215 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 215 K C 1.412 177.723 176.600 -0.482 0.000 1.023 215 K CA -0.199 55.566 56.287 -0.871 0.000 1.103 215 K CB 0.224 32.029 32.500 -1.159 0.000 0.848 215 K HN 0.052 nan 8.250 nan 0.000 0.528 216 R N 0.093 120.411 120.500 -0.304 0.000 2.285 216 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 216 R C 1.853 177.885 176.300 -0.447 0.000 1.068 216 R CA 0.605 56.581 56.100 -0.207 0.000 1.004 216 R CB -0.640 29.645 30.300 -0.026 0.000 0.873 216 R HN 0.282 nan 8.270 nan 0.000 0.467 217 G N 0.905 109.352 108.800 -0.587 0.000 2.470 217 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 217 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 217 G C 0.642 175.026 174.900 -0.859 0.000 1.121 217 G CA 0.927 45.476 45.100 -0.919 0.000 0.766 217 G HN 0.322 nan 8.290 nan 0.000 0.553 218 D N 0.414 120.549 120.400 -0.443 0.000 4.541 218 D HA -0.329 4.311 4.640 -0.000 0.000 0.226 218 D C 1.596 177.784 176.300 -0.187 0.000 0.548 218 D CA 2.443 56.287 54.000 -0.259 0.000 1.208 218 D CB -1.676 38.956 40.800 -0.280 0.000 0.737 218 D HN 0.604 nan 8.370 nan 0.000 0.401 219 F N 0.571 120.512 119.950 -0.015 0.000 2.558 219 F HA 0.364 4.891 4.527 -0.000 0.000 0.298 219 F C 1.359 177.136 175.800 -0.039 0.000 1.119 219 F CA -0.113 57.870 58.000 -0.028 0.000 1.451 219 F CB -0.463 38.529 39.000 -0.013 0.000 1.091 219 F HN 0.057 nan 8.300 nan 0.000 0.563 220 I N 4.502 124.930 120.570 -0.237 0.000 2.337 220 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 220 I C -1.987 174.095 176.117 -0.058 0.000 1.046 220 I CA -2.144 59.118 61.300 -0.062 0.000 1.324 220 I CB 0.561 38.452 38.000 -0.182 0.000 1.409 220 I HN -0.187 nan 8.210 nan 0.000 0.494 221 P HA 0.107 nan 4.420 nan 0.000 0.267 221 P C -0.127 177.191 177.300 0.030 0.000 1.201 221 P CA 0.057 63.135 63.100 -0.036 0.000 0.775 221 P CB 0.726 32.407 31.700 -0.032 0.000 0.854 222 G N 0.817 109.694 108.800 0.129 0.000 2.704 222 G HA2 0.691 4.651 3.960 -0.000 0.000 0.293 222 G HA3 0.691 4.651 3.960 -0.000 0.000 0.293 222 G C -1.519 173.533 174.900 0.255 0.000 1.421 222 G CA -0.908 44.321 45.100 0.215 0.000 0.870 222 G HN 0.636 nan 8.290 nan 0.000 0.492 223 L N -1.640 119.669 121.223 0.143 0.000 2.466 223 L HA 0.905 5.245 4.340 -0.000 0.000 0.258 223 L C -0.750 175.986 176.870 -0.225 0.000 0.973 223 L CA -1.313 53.481 54.840 -0.077 0.000 0.826 223 L CB 2.564 44.556 42.059 -0.111 0.000 1.372 223 L HN 0.621 nan 8.230 nan 0.000 0.409 224 R N 1.921 122.110 120.500 -0.517 0.000 2.387 224 R HA 0.829 5.169 4.340 -0.000 0.000 0.314 224 R C -1.703 174.441 176.300 -0.260 0.000 0.958 224 R CA -0.447 55.383 56.100 -0.450 0.000 0.846 224 R CB 1.990 31.815 30.300 -0.792 0.000 1.147 224 R HN 0.666 nan 8.270 nan 0.000 0.447 225 V N 2.701 122.526 119.914 -0.149 0.000 2.864 225 V HA 0.217 4.337 4.120 -0.000 0.000 0.314 225 V C -0.570 175.481 176.094 -0.072 0.000 1.073 225 V CA -0.928 61.308 62.300 -0.105 0.000 0.956 225 V CB 1.938 33.714 31.823 -0.078 0.000 1.023 225 V HN 0.767 nan 8.190 nan 0.000 0.435 226 D N 2.298 122.664 120.400 -0.058 0.000 2.344 226 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 226 D C 1.036 177.316 176.300 -0.033 0.000 1.255 226 D CA 0.264 54.243 54.000 -0.036 0.000 0.894 226 D CB 1.520 42.303 40.800 -0.029 0.000 1.067 226 D HN 0.720 nan 8.370 nan 0.000 0.492 227 G N 3.438 112.222 108.800 -0.026 0.000 3.026 227 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 227 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 227 G C 1.135 176.015 174.900 -0.034 0.000 1.169 227 G CA -0.015 45.066 45.100 -0.033 0.000 0.788 227 G HN 0.426 nan 8.290 nan 0.000 0.533 228 M N 0.271 119.859 119.600 -0.021 0.000 2.465 228 M HA 0.192 4.672 4.480 -0.000 0.000 0.249 228 M C -0.030 176.254 176.300 -0.027 0.000 1.130 228 M CA 0.140 55.429 55.300 -0.018 0.000 1.067 228 M CB 0.211 32.813 32.600 0.005 0.000 1.394 228 M HN 0.054 nan 8.290 nan 0.000 0.483 229 D N 1.453 121.834 120.400 -0.032 0.000 2.473 229 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 229 D C 0.924 177.195 176.300 -0.048 0.000 1.089 229 D CA -0.213 53.765 54.000 -0.037 0.000 0.883 229 D CB 0.947 41.728 40.800 -0.032 0.000 1.029 229 D HN 0.164 nan 8.370 nan 0.000 0.517 230 I N 3.820 124.356 120.570 -0.056 0.000 2.479 230 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 230 I C 1.150 177.229 176.117 -0.064 0.000 1.165 230 I CA 1.502 62.755 61.300 -0.078 0.000 1.422 230 I CB 0.173 38.130 38.000 -0.071 0.000 1.087 230 I HN 0.505 nan 8.210 nan 0.000 0.441 231 L N -0.892 120.307 121.223 -0.039 0.000 2.202 231 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 231 L C 2.455 179.322 176.870 -0.004 0.000 1.083 231 L CA 0.889 55.723 54.840 -0.011 0.000 0.790 231 L CB -0.476 41.568 42.059 -0.024 0.000 0.942 231 L HN 0.382 nan 8.230 nan 0.000 0.452 232 C N -0.926 118.362 119.300 -0.019 0.000 2.440 232 C HA -0.074 4.386 4.460 -0.000 0.000 0.278 232 C C 2.758 177.733 174.990 -0.026 0.000 1.295 232 C CA 0.078 59.083 59.018 -0.022 0.000 1.738 232 C CB -0.534 27.185 27.740 -0.036 0.000 1.987 232 C HN 0.313 nan 8.230 nan 0.000 0.492 233 V N 1.125 121.018 119.914 -0.036 0.000 2.358 233 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 233 V C 2.682 178.758 176.094 -0.029 0.000 1.047 233 V CA 1.958 64.236 62.300 -0.038 0.000 1.035 233 V CB -0.796 30.994 31.823 -0.055 0.000 0.658 233 V HN 0.494 nan 8.190 nan 0.000 0.452 234 R N -0.164 120.310 120.500 -0.043 0.000 2.105 234 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 234 R C 2.383 178.699 176.300 0.026 0.000 1.135 234 R CA 1.664 57.749 56.100 -0.025 0.000 0.967 234 R CB -0.109 30.181 30.300 -0.016 0.000 0.861 234 R HN 0.456 nan 8.270 nan 0.000 0.442 235 E N 0.334 120.553 120.200 0.031 0.000 2.015 235 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 235 E C 1.904 178.553 176.600 0.081 0.000 0.991 235 E CA 1.374 57.807 56.400 0.056 0.000 0.802 235 E CB -0.517 29.202 29.700 0.032 0.000 0.759 235 E HN 0.417 nan 8.360 nan 0.000 0.447 236 A N 0.472 123.317 122.820 0.041 0.000 1.958 236 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 236 A C 2.437 180.110 177.584 0.148 0.000 1.178 236 A CA 2.420 54.498 52.037 0.069 0.000 0.642 236 A CB -0.950 18.054 19.000 0.007 0.000 0.816 236 A HN 0.296 nan 8.150 nan 0.000 0.453 237 T N -0.654 113.954 114.554 0.091 0.000 2.857 237 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 237 T C 2.045 176.806 174.700 0.102 0.000 1.048 237 T CA 1.013 63.163 62.100 0.083 0.000 1.139 237 T CB -0.195 68.698 68.868 0.042 0.000 0.874 237 T HN 0.456 nan 8.240 nan 0.000 0.455 238 R N 0.515 121.081 120.500 0.109 0.000 2.091 238 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 238 R C 2.193 178.578 176.300 0.142 0.000 1.136 238 R CA 1.259 57.426 56.100 0.111 0.000 0.959 238 R CB -0.934 29.432 30.300 0.109 0.000 0.856 238 R HN 0.461 nan 8.270 nan 0.000 0.437 239 F N 1.373 121.347 119.950 0.041 0.000 2.084 239 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 239 F C 2.405 178.251 175.800 0.076 0.000 1.111 239 F CA 1.529 59.561 58.000 0.053 0.000 1.224 239 F CB -0.334 38.684 39.000 0.031 0.000 0.991 239 F HN -0.003 nan 8.300 nan 0.000 0.471 240 A N 0.612 123.522 122.820 0.151 0.000 1.902 240 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 240 A C 2.379 179.976 177.584 0.021 0.000 1.181 240 A CA 1.715 53.771 52.037 0.032 0.000 0.623 240 A CB -1.597 17.481 19.000 0.129 0.000 0.818 240 A HN 0.557 nan 8.150 nan 0.000 0.443 241 A N 0.014 122.858 122.820 0.040 0.000 1.883 241 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 241 A C 2.537 180.132 177.584 0.018 0.000 1.186 241 A CA 2.302 54.362 52.037 0.038 0.000 0.624 241 A CB -1.150 17.874 19.000 0.040 0.000 0.822 241 A HN 1.070 nan 8.150 nan 0.000 0.444 242 A N -1.230 121.579 122.820 -0.018 0.000 1.851 242 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 242 A C 2.143 179.689 177.584 -0.062 0.000 1.195 242 A CA 1.859 53.870 52.037 -0.045 0.000 0.622 242 A CB -1.155 17.807 19.000 -0.064 0.000 0.831 242 A HN 0.829 nan 8.150 nan 0.000 0.444 243 Y N 0.021 120.151 120.300 -0.283 0.000 2.132 243 Y HA -0.361 4.189 4.550 -0.000 0.000 0.280 243 Y C 2.583 178.409 175.900 -0.123 0.000 1.193 243 Y CA 1.725 59.669 58.100 -0.260 0.000 1.157 243 Y CB -0.807 37.416 38.460 -0.396 0.000 0.966 243 Y HN 0.389 nan 8.280 nan 0.000 0.511 244 C N 0.208 119.589 119.300 0.134 0.000 2.476 244 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 244 C C 2.703 177.686 174.990 -0.012 0.000 1.274 244 C CA 1.203 60.276 59.018 0.091 0.000 1.713 244 C CB -1.034 26.773 27.740 0.111 0.000 2.039 244 C HN 0.540 nan 8.230 nan 0.000 0.484 245 R N 1.265 121.759 120.500 -0.011 0.000 2.152 245 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 245 R C 2.077 178.348 176.300 -0.048 0.000 1.117 245 R CA 1.621 57.712 56.100 -0.015 0.000 0.981 245 R CB -0.413 29.884 30.300 -0.004 0.000 0.870 245 R HN 0.666 nan 8.270 nan 0.000 0.451 246 S N -0.534 115.108 115.700 -0.096 0.000 2.607 246 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 246 S C 1.348 175.867 174.600 -0.135 0.000 0.969 246 S CA 0.517 58.646 58.200 -0.118 0.000 0.927 246 S CB 0.317 63.423 63.200 -0.155 0.000 0.772 246 S HN 0.520 nan 8.310 nan 0.000 0.533 247 G N 1.503 110.230 108.800 -0.122 0.000 2.157 247 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 247 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 247 G C 0.741 175.566 174.900 -0.125 0.000 0.979 247 G CA 0.351 45.398 45.100 -0.090 0.000 0.650 247 G HN 0.546 nan 8.290 nan 0.000 0.529 248 K N 0.682 120.921 120.400 -0.268 0.000 2.432 248 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 248 K C 1.751 178.286 176.600 -0.107 0.000 1.038 248 K CA 0.779 56.867 56.287 -0.331 0.000 0.986 248 K CB 0.062 32.017 32.500 -0.908 0.000 0.782 248 K HN 1.537 nan 8.250 nan 0.000 0.485 249 G N 1.940 110.733 108.800 -0.012 0.000 2.568 249 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.222 249 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.222 249 G C -2.837 172.231 174.900 0.281 0.000 1.321 249 G CA -0.684 44.498 45.100 0.135 0.000 0.893 249 G HN 0.014 nan 8.290 nan 0.000 0.569 250 P HA 0.604 nan 4.420 nan 0.000 0.274 250 P C -0.366 177.112 177.300 0.297 0.000 1.246 250 P CA -0.051 63.223 63.100 0.290 0.000 0.795 250 P CB 1.443 33.391 31.700 0.414 0.000 1.006 251 I N 0.268 120.967 120.570 0.214 0.000 2.775 251 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 251 I C -1.471 174.750 176.117 0.174 0.000 1.287 251 I CA -1.318 60.028 61.300 0.077 0.000 1.029 251 I CB 1.912 39.803 38.000 -0.181 0.000 1.282 251 I HN 0.078 nan 8.210 nan 0.000 0.426 252 L N 7.009 128.315 121.223 0.139 0.000 2.312 252 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 252 L C -0.422 176.529 176.870 0.134 0.000 1.070 252 L CA 0.121 55.067 54.840 0.176 0.000 0.805 252 L CB 1.408 43.532 42.059 0.109 0.000 1.174 252 L HN 0.583 nan 8.230 nan 0.000 0.434 253 M N 4.133 123.802 119.600 0.115 0.000 2.106 253 M HA 0.298 4.778 4.480 -0.000 0.000 0.288 253 M C -0.897 175.419 176.300 0.027 0.000 0.941 253 M CA -0.428 54.908 55.300 0.061 0.000 0.934 253 M CB 1.220 33.846 32.600 0.043 0.000 1.551 253 M HN 0.553 nan 8.290 nan 0.000 0.437 254 E N 4.475 124.700 120.200 0.042 0.000 2.152 254 E HA 0.249 4.599 4.350 -0.000 0.000 0.285 254 E C -1.513 175.072 176.600 -0.025 0.000 1.043 254 E CA -0.607 55.809 56.400 0.027 0.000 0.839 254 E CB 0.843 30.626 29.700 0.139 0.000 1.069 254 E HN 0.551 nan 8.360 nan 0.000 0.399 255 L N 5.045 126.237 121.223 -0.052 0.000 2.270 255 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 255 L C 0.000 176.845 176.870 -0.042 0.000 1.059 255 L CA 0.121 54.932 54.840 -0.050 0.000 0.839 255 L CB 0.990 43.017 42.059 -0.054 0.000 1.221 255 L HN 0.609 nan 8.230 nan 0.000 0.431 256 Q N 1.667 121.454 119.800 -0.021 0.000 2.296 256 Q HA 0.384 4.724 4.340 -0.000 0.000 0.263 256 Q C 0.121 176.125 176.000 0.006 0.000 1.026 256 Q CA 0.420 56.225 55.803 0.003 0.000 0.912 256 Q CB 0.933 29.682 28.738 0.019 0.000 1.198 256 Q HN 0.680 nan 8.270 nan 0.000 0.407 257 T N 2.077 116.636 114.554 0.007 0.000 2.618 257 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 257 T C -2.209 172.545 174.700 0.091 0.000 1.027 257 T CA -0.414 61.702 62.100 0.026 0.000 1.063 257 T CB 0.873 69.725 68.868 -0.026 0.000 1.440 257 T HN 0.475 nan 8.240 nan 0.000 0.505 258 Y N 1.412 121.681 120.300 -0.053 0.000 2.442 258 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 258 Y C -0.763 175.082 175.900 -0.091 0.000 1.100 258 Y CA -1.020 57.067 58.100 -0.022 0.000 1.034 258 Y CB 1.199 39.687 38.460 0.046 0.000 1.285 258 Y HN 0.813 nan 8.280 nan 0.000 0.440 259 R N 3.576 124.128 120.500 0.086 0.000 2.732 259 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 259 R C -1.188 175.358 176.300 0.410 0.000 0.976 259 R CA -0.668 55.487 56.100 0.092 0.000 0.963 259 R CB 1.040 31.334 30.300 -0.010 0.000 1.150 259 R HN 0.616 nan 8.270 nan 0.000 0.478 260 Y N -0.039 120.393 120.300 0.220 0.000 2.461 260 Y HA 0.281 4.831 4.550 -0.000 0.000 0.277 260 Y C -0.069 175.757 175.900 -0.124 0.000 1.182 260 Y CA -0.455 57.703 58.100 0.097 0.000 1.276 260 Y CB -0.671 37.814 38.460 0.041 0.000 1.087 260 Y HN 0.683 nan 8.280 nan 0.000 0.519 268 P HA 0.340 nan 4.420 nan 0.000 0.283 268 P C 1.307 178.634 177.300 0.044 0.000 1.388 268 P CA 1.114 64.233 63.100 0.031 0.000 0.977 268 P CB -0.434 31.282 31.700 0.025 0.000 1.287 269 G N -1.141 107.683 108.800 0.040 0.000 2.985 269 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.209 269 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.209 269 G C 1.049 175.996 174.900 0.078 0.000 1.165 269 G CA 0.370 45.508 45.100 0.063 0.000 0.776 269 G HN 0.478 nan 8.290 nan 0.000 0.541 270 V N 0.644 120.591 119.914 0.055 0.000 3.467 270 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 270 V C 1.979 178.125 176.094 0.085 0.000 1.230 270 V CA 1.706 64.044 62.300 0.064 0.000 1.196 270 V CB -0.429 31.420 31.823 0.044 0.000 0.884 270 V HN 0.326 nan 8.190 nan 0.000 0.548 271 A N -1.230 121.652 122.820 0.104 0.000 2.229 271 A HA 0.165 4.485 4.320 -0.000 0.000 0.211 271 A C 1.772 179.427 177.584 0.119 0.000 1.193 271 A CA 0.586 52.678 52.037 0.091 0.000 0.879 271 A CB -0.403 18.639 19.000 0.070 0.000 0.911 271 A HN 0.718 nan 8.150 nan 0.000 0.492 272 Y N 1.335 121.639 120.300 0.007 0.000 2.365 272 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 272 Y C 2.231 178.131 175.900 0.001 0.000 1.119 272 Y CA 1.523 59.623 58.100 0.001 0.000 1.203 272 Y CB -0.373 38.088 38.460 0.000 0.000 1.026 272 Y HN 0.351 nan 8.280 nan 0.000 0.549 273 R N 0.313 121.026 120.500 0.355 0.000 2.061 273 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 273 R C 2.074 178.447 176.300 0.122 0.000 1.140 273 R CA 2.614 58.853 56.100 0.233 0.000 0.940 273 R CB -1.110 29.272 30.300 0.137 0.000 0.839 273 R HN 0.351 nan 8.270 nan 0.000 0.429 274 T N -0.161 114.451 114.554 0.097 0.000 2.685 274 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 274 T C 1.941 176.658 174.700 0.030 0.000 1.034 274 T CA 1.691 63.835 62.100 0.074 0.000 1.149 274 T CB -0.612 68.299 68.868 0.072 0.000 0.860 274 T HN 0.502 nan 8.240 nan 0.000 0.449 275 R N 1.689 122.178 120.500 -0.017 0.000 2.081 275 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 275 R C 2.468 178.693 176.300 -0.125 0.000 1.131 275 R CA 1.981 58.025 56.100 -0.094 0.000 0.960 275 R CB -0.320 29.886 30.300 -0.158 0.000 0.856 275 R HN 0.465 nan 8.270 nan 0.000 0.436 276 E N 0.716 120.846 120.200 -0.116 0.000 2.216 276 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 276 E C 1.682 178.246 176.600 -0.061 0.000 0.988 276 E CA 1.434 57.775 56.400 -0.100 0.000 0.834 276 E CB -0.017 29.646 29.700 -0.062 0.000 0.772 276 E HN 0.588 nan 8.360 nan 0.000 0.479 277 E N -0.504 119.684 120.200 -0.020 0.000 2.107 277 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 277 E C 1.609 178.162 176.600 -0.078 0.000 0.982 277 E CA 0.904 57.299 56.400 -0.008 0.000 0.809 277 E CB -0.030 29.708 29.700 0.063 0.000 0.756 277 E HN 0.267 nan 8.360 nan 0.000 0.459 278 I N 1.362 121.884 120.570 -0.080 0.000 2.113 278 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 278 I C 2.529 178.468 176.117 -0.297 0.000 1.070 278 I CA 1.136 62.315 61.300 -0.201 0.000 1.332 278 I CB -0.803 37.107 38.000 -0.150 0.000 1.044 278 I HN 0.139 nan 8.210 nan 0.000 0.402 279 Q N 0.456 120.116 119.800 -0.234 0.000 2.142 279 Q HA -0.289 4.051 4.340 -0.000 0.000 0.213 279 Q C 2.228 178.105 176.000 -0.205 0.000 1.004 279 Q CA 1.927 57.596 55.803 -0.223 0.000 0.883 279 Q CB -0.437 28.203 28.738 -0.164 0.000 0.939 279 Q HN 0.458 nan 8.270 nan 0.000 0.413 280 E N -0.773 119.326 120.200 -0.168 0.000 2.107 280 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 280 E C 2.084 178.589 176.600 -0.159 0.000 0.982 280 E CA 0.721 57.043 56.400 -0.130 0.000 0.809 280 E CB 0.021 29.669 29.700 -0.087 0.000 0.756 280 E HN 0.200 nan 8.360 nan 0.000 0.459 281 V N 1.571 121.337 119.914 -0.246 0.000 2.295 281 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 281 V C 2.742 178.712 176.094 -0.207 0.000 1.049 281 V CA 2.152 64.275 62.300 -0.294 0.000 1.024 281 V CB -0.559 30.882 31.823 -0.635 0.000 0.648 281 V HN 0.239 nan 8.190 nan 0.000 0.447 282 R N 0.705 121.036 120.500 -0.280 0.000 2.073 282 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 282 R C 2.622 178.847 176.300 -0.124 0.000 1.134 282 R CA 2.063 58.021 56.100 -0.237 0.000 0.952 282 R CB -0.520 29.496 30.300 -0.473 0.000 0.850 282 R HN 0.627 nan 8.270 nan 0.000 0.433 283 S N -0.009 115.613 115.700 -0.129 0.000 2.400 283 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 283 S C 1.907 176.476 174.600 -0.052 0.000 1.025 283 S CA 1.539 59.691 58.200 -0.079 0.000 0.993 283 S CB -0.101 63.054 63.200 -0.075 0.000 0.808 283 S HN 0.401 nan 8.310 nan 0.000 0.478 284 K N 0.724 121.090 120.400 -0.058 0.000 2.284 284 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 284 K C 0.541 177.129 176.600 -0.020 0.000 1.048 284 K CA 0.855 57.121 56.287 -0.036 0.000 0.987 284 K CB 0.392 32.868 32.500 -0.040 0.000 0.800 284 K HN 0.540 nan 8.250 nan 0.000 0.486 285 S N -0.304 115.387 115.700 -0.016 0.000 2.865 285 S HA 0.063 4.533 4.470 -0.000 0.000 0.240 285 S C -0.917 173.705 174.600 0.037 0.000 0.795 285 S CA -0.866 57.338 58.200 0.006 0.000 1.073 285 S CB -0.322 62.879 63.200 0.002 0.000 1.393 285 S HN 0.217 nan 8.310 nan 0.000 0.491 286 D N 3.333 123.768 120.400 0.058 0.000 2.493 286 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 286 D C -0.725 175.609 176.300 0.057 0.000 1.142 286 D CA -1.093 52.976 54.000 0.114 0.000 0.872 286 D CB 1.069 41.936 40.800 0.111 0.000 1.173 286 D HN 0.119 nan 8.370 nan 0.000 0.467 287 P HA -0.102 nan 4.420 nan 0.000 0.219 287 P C 1.494 178.803 177.300 0.014 0.000 1.150 287 P CA 0.951 64.051 63.100 -0.000 0.000 0.814 287 P CB 0.177 31.852 31.700 -0.041 0.000 0.787 288 I N -0.520 120.063 120.570 0.020 0.000 2.202 288 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 288 I C 2.859 179.055 176.117 0.131 0.000 1.091 288 I CA 1.232 62.559 61.300 0.044 0.000 1.368 288 I CB -0.618 37.363 38.000 -0.031 0.000 1.058 288 I HN -0.102 nan 8.210 nan 0.000 0.410 289 M N 1.377 121.032 119.600 0.092 0.000 2.073 289 M HA -0.257 4.223 4.480 -0.000 0.000 0.258 289 M C 2.399 178.728 176.300 0.049 0.000 1.070 289 M CA 2.157 57.503 55.300 0.077 0.000 1.103 289 M CB -0.338 32.291 32.600 0.047 0.000 1.321 289 M HN 0.191 nan 8.290 nan 0.000 0.405 290 L N 0.374 121.614 121.223 0.028 0.000 2.043 290 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 290 L C 2.621 179.479 176.870 -0.021 0.000 1.075 290 L CA 1.023 55.863 54.840 0.001 0.000 0.752 290 L CB -1.025 41.028 42.059 -0.010 0.000 0.891 290 L HN 0.417 nan 8.230 nan 0.000 0.432 291 L N 0.243 121.469 121.223 0.005 0.000 2.044 291 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 291 L C 2.630 179.486 176.870 -0.024 0.000 1.075 291 L CA 1.759 56.590 54.840 -0.015 0.000 0.747 291 L CB -0.616 41.488 42.059 0.076 0.000 0.903 291 L HN 0.137 nan 8.230 nan 0.000 0.435 292 K N -0.449 119.976 120.400 0.041 0.000 2.034 292 K HA -0.288 4.032 4.320 -0.000 0.000 0.214 292 K C 1.746 178.309 176.600 -0.061 0.000 1.051 292 K CA 2.403 58.654 56.287 -0.059 0.000 0.931 292 K CB -0.368 32.143 32.500 0.018 0.000 0.715 292 K HN 0.384 nan 8.250 nan 0.000 0.446 293 D N -0.093 120.295 120.400 -0.019 0.000 2.123 293 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 293 D C 2.089 178.398 176.300 0.014 0.000 0.992 293 D CA 1.227 55.226 54.000 -0.001 0.000 0.833 293 D CB -0.123 40.683 40.800 0.011 0.000 0.954 293 D HN 0.266 nan 8.370 nan 0.000 0.455 294 R N -0.296 120.184 120.500 -0.033 0.000 2.091 294 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 294 R C 2.389 178.732 176.300 0.072 0.000 1.136 294 R CA 1.103 57.182 56.100 -0.034 0.000 0.959 294 R CB -0.132 29.868 30.300 -0.500 0.000 0.856 294 R HN 0.231 nan 8.270 nan 0.000 0.437 295 M N -0.138 119.438 119.600 -0.040 0.000 2.080 295 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 295 M C 2.347 178.656 176.300 0.015 0.000 1.068 295 M CA 1.522 56.809 55.300 -0.023 0.000 1.109 295 M CB -0.525 31.991 32.600 -0.139 0.000 1.342 295 M HN 0.049 nan 8.290 nan 0.000 0.405 296 V N 1.016 120.930 119.914 -0.000 0.000 2.323 296 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 296 V C 1.567 177.699 176.094 0.063 0.000 1.041 296 V CA 1.755 64.068 62.300 0.022 0.000 1.025 296 V CB -0.910 30.913 31.823 0.000 0.000 0.656 296 V HN 0.547 nan 8.190 nan 0.000 0.451 297 N N 0.501 119.247 118.700 0.077 0.000 2.609 297 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 297 N C 1.019 176.586 175.510 0.095 0.000 1.157 297 N CA 0.902 54.002 53.050 0.085 0.000 0.918 297 N CB 0.018 38.562 38.487 0.094 0.000 0.978 297 N HN 0.585 nan 8.380 nan 0.000 0.448 298 S N -0.965 114.806 115.700 0.118 0.000 2.960 298 S HA 0.150 4.620 4.470 -0.000 0.000 0.256 298 S C 0.331 174.983 174.600 0.086 0.000 1.017 298 S CA -0.593 57.655 58.200 0.080 0.000 1.144 298 S CB 0.078 63.332 63.200 0.089 0.000 1.109 298 S HN 0.229 nan 8.310 nan 0.000 0.638 299 N N 0.637 119.406 118.700 0.114 0.000 2.747 299 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 299 N C 0.273 175.896 175.510 0.189 0.000 1.107 299 N CA 1.013 54.177 53.050 0.190 0.000 0.707 299 N CB -2.097 36.492 38.487 0.170 0.000 1.054 299 N HN 0.631 nan 8.380 nan 0.000 0.555 300 L N -1.907 119.344 121.223 0.047 0.000 2.162 300 L HA 0.382 4.722 4.340 -0.000 0.000 0.205 300 L C 1.150 177.750 176.870 -0.449 0.000 1.086 300 L CA 1.164 55.938 54.840 -0.109 0.000 0.778 300 L CB -0.145 41.890 42.059 -0.041 0.000 0.928 300 L HN 0.397 nan 8.230 nan 0.000 0.446 301 A N -0.890 121.729 122.820 -0.336 0.000 2.594 301 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 301 A C -0.640 176.877 177.584 -0.112 0.000 1.071 301 A CA -0.426 51.342 52.037 -0.448 0.000 0.685 301 A CB 1.355 20.144 19.000 -0.351 0.000 1.285 301 A HN 0.035 nan 8.150 nan 0.000 0.405 302 S N 0.329 116.029 115.700 -0.001 0.000 2.578 302 S HA 0.452 4.922 4.470 -0.000 0.000 0.283 302 S C 0.949 175.556 174.600 0.011 0.000 1.195 302 S CA 0.075 58.349 58.200 0.123 0.000 1.050 302 S CB 1.415 64.764 63.200 0.250 0.000 1.012 302 S HN 1.832 nan 8.310 nan 0.000 0.511 303 V N 1.865 121.786 119.914 0.012 0.000 2.453 303 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 303 V C 2.085 178.174 176.094 -0.008 0.000 1.068 303 V CA 2.596 64.887 62.300 -0.014 0.000 1.070 303 V CB -1.048 30.776 31.823 0.002 0.000 0.664 303 V HN 0.972 nan 8.190 nan 0.000 0.461 304 E N 0.094 120.304 120.200 0.016 0.000 2.028 304 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 304 E C 2.162 178.771 176.600 0.015 0.000 0.988 304 E CA 1.673 58.086 56.400 0.021 0.000 0.799 304 E CB -0.371 29.349 29.700 0.034 0.000 0.755 304 E HN 0.704 nan 8.360 nan 0.000 0.447 305 E N 0.420 120.628 120.200 0.013 0.000 2.086 305 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 305 E C 2.088 178.672 176.600 -0.027 0.000 1.027 305 E CA 1.314 57.709 56.400 -0.008 0.000 0.830 305 E CB -0.244 29.427 29.700 -0.049 0.000 0.751 305 E HN 0.200 nan 8.360 nan 0.000 0.456 306 L N 0.501 121.669 121.223 -0.092 0.000 2.012 306 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 306 L C 2.572 179.477 176.870 0.057 0.000 1.073 306 L CA 1.199 55.957 54.840 -0.136 0.000 0.748 306 L CB -0.473 41.358 42.059 -0.381 0.000 0.891 306 L HN 0.068 nan 8.230 nan 0.000 0.431 307 K N 0.810 121.230 120.400 0.034 0.000 2.209 307 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 307 K C 1.732 178.368 176.600 0.061 0.000 1.048 307 K CA 1.387 57.711 56.287 0.062 0.000 0.940 307 K CB -0.080 32.443 32.500 0.038 0.000 0.729 307 K HN 0.382 nan 8.250 nan 0.000 0.451 308 E N -0.483 119.747 120.200 0.050 0.000 2.371 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 308 E C 1.752 178.386 176.600 0.057 0.000 1.012 308 E CA 0.586 57.013 56.400 0.045 0.000 0.860 308 E CB 0.040 29.761 29.700 0.034 0.000 0.811 308 E HN 0.334 nan 8.360 nan 0.000 0.502 309 I N 1.454 122.077 120.570 0.088 0.000 2.406 309 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 309 I C 1.710 177.880 176.117 0.089 0.000 1.122 309 I CA 0.666 62.029 61.300 0.105 0.000 1.431 309 I CB -0.126 37.985 38.000 0.186 0.000 1.087 309 I HN -0.055 nan 8.210 nan 0.000 0.424 310 D N 1.014 121.481 120.400 0.111 0.000 2.116 310 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 310 D C 2.364 178.682 176.300 0.030 0.000 0.998 310 D CA 1.295 55.329 54.000 0.058 0.000 0.836 310 D CB -0.338 40.504 40.800 0.070 0.000 0.951 310 D HN 0.132 nan 8.370 nan 0.000 0.449 311 V N 1.202 121.137 119.914 0.036 0.000 2.295 311 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 311 V C 2.301 178.406 176.094 0.018 0.000 1.049 311 V CA 1.711 64.025 62.300 0.023 0.000 1.024 311 V CB -0.530 31.308 31.823 0.025 0.000 0.648 311 V HN 0.216 nan 8.190 nan 0.000 0.447 312 E N 0.009 120.223 120.200 0.023 0.000 2.051 312 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 312 E C 2.289 178.894 176.600 0.009 0.000 0.991 312 E CA 1.578 57.989 56.400 0.019 0.000 0.799 312 E CB -0.312 29.404 29.700 0.026 0.000 0.748 312 E HN 0.433 nan 8.360 nan 0.000 0.449 313 V N 1.189 121.104 119.914 0.002 0.000 2.343 313 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 313 V C 2.397 178.473 176.094 -0.029 0.000 1.051 313 V CA 1.981 64.268 62.300 -0.023 0.000 1.036 313 V CB -0.411 31.381 31.823 -0.051 0.000 0.654 313 V HN 0.128 nan 8.190 nan 0.000 0.451 314 R N 0.567 121.056 120.500 -0.019 0.000 2.115 314 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 314 R C 2.110 178.405 176.300 -0.008 0.000 1.111 314 R CA 1.662 57.752 56.100 -0.018 0.000 0.976 314 R CB -0.372 29.922 30.300 -0.009 0.000 0.870 314 R HN 0.426 nan 8.270 nan 0.000 0.445 315 K N 0.406 120.806 120.400 -0.001 0.000 1.984 315 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 315 K C 1.777 178.380 176.600 0.004 0.000 1.046 315 K CA 1.755 58.044 56.287 0.004 0.000 0.934 315 K CB -0.338 32.167 32.500 0.008 0.000 0.717 315 K HN 0.054 nan 8.250 nan 0.000 0.438 316 E N 0.343 120.544 120.200 0.002 0.000 2.132 316 E HA -0.246 4.104 4.350 -0.000 0.000 0.218 316 E C 1.759 178.360 176.600 0.001 0.000 1.058 316 E CA 2.111 58.513 56.400 0.003 0.000 0.882 316 E CB -0.309 29.389 29.700 -0.003 0.000 0.774 316 E HN 0.294 nan 8.360 nan 0.000 0.467 317 I N 0.292 120.853 120.570 -0.016 0.000 2.233 317 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 317 I C 2.268 178.386 176.117 0.002 0.000 1.093 317 I CA 1.125 62.413 61.300 -0.021 0.000 1.380 317 I CB -1.301 36.672 38.000 -0.046 0.000 1.067 317 I HN 0.156 nan 8.210 nan 0.000 0.413 318 E N 1.342 121.544 120.200 0.003 0.000 2.118 318 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 318 E C 1.749 178.366 176.600 0.029 0.000 0.992 318 E CA 1.389 57.797 56.400 0.012 0.000 0.804 318 E CB -0.132 29.574 29.700 0.009 0.000 0.741 318 E HN 0.399 nan 8.360 nan 0.000 0.458 319 D N -0.687 119.733 120.400 0.032 0.000 2.183 319 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 319 D C 1.702 178.056 176.300 0.090 0.000 0.969 319 D CA 1.096 55.126 54.000 0.049 0.000 0.842 319 D CB -0.157 40.662 40.800 0.032 0.000 0.957 319 D HN 0.254 nan 8.370 nan 0.000 0.484 320 A N 1.645 124.516 122.820 0.085 0.000 1.845 320 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 320 A C 2.392 180.071 177.584 0.157 0.000 1.195 320 A CA 2.264 54.386 52.037 0.142 0.000 0.616 320 A CB -0.859 18.195 19.000 0.090 0.000 0.832 320 A HN 0.224 nan 8.150 nan 0.000 0.443 321 A N -0.014 122.850 122.820 0.073 0.000 1.940 321 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 321 A C 2.146 179.748 177.584 0.030 0.000 1.176 321 A CA 2.277 54.335 52.037 0.034 0.000 0.631 321 A CB -0.608 18.399 19.000 0.012 0.000 0.814 321 A HN 0.772 nan 8.150 nan 0.000 0.446 322 Q N -1.356 118.479 119.800 0.059 0.000 2.172 322 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 322 Q C 1.679 177.733 176.000 0.090 0.000 0.964 322 Q CA 1.823 57.658 55.803 0.054 0.000 0.855 322 Q CB -0.834 27.937 28.738 0.055 0.000 0.918 322 Q HN 0.555 nan 8.270 nan 0.000 0.444 323 F N 1.519 121.470 119.950 0.000 0.000 2.075 323 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 323 F C 2.169 177.971 175.800 0.003 0.000 1.113 323 F CA 1.698 59.700 58.000 0.003 0.000 1.218 323 F CB -0.942 38.061 39.000 0.006 0.000 0.984 323 F HN 0.156 nan 8.300 nan 0.000 0.472 324 A N -0.266 122.343 122.820 -0.352 0.000 2.032 324 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 324 A C 2.124 179.554 177.584 -0.257 0.000 1.165 324 A CA 2.527 54.333 52.037 -0.385 0.000 0.645 324 A CB -1.611 17.299 19.000 -0.149 0.000 0.807 324 A HN 0.607 nan 8.150 nan 0.000 0.453 325 T N -4.234 110.228 114.554 -0.154 0.000 3.037 325 T HA 0.487 4.837 4.350 -0.000 0.000 0.251 325 T C 1.497 176.136 174.700 -0.103 0.000 1.079 325 T CA 0.865 62.900 62.100 -0.108 0.000 1.067 325 T CB 0.215 69.049 68.868 -0.058 0.000 0.948 325 T HN 0.485 nan 8.240 nan 0.000 0.496 326 A N 0.883 123.637 122.820 -0.109 0.000 2.220 326 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 326 A C 0.716 178.243 177.584 -0.094 0.000 1.176 326 A CA -0.241 51.756 52.037 -0.068 0.000 0.834 326 A CB -0.272 18.721 19.000 -0.012 0.000 0.868 326 A HN 0.422 nan 8.150 nan 0.000 0.488 327 D N 1.667 121.940 120.400 -0.213 0.000 2.455 327 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 327 D C -2.141 174.081 176.300 -0.130 0.000 1.138 327 D CA -1.184 52.684 54.000 -0.221 0.000 0.877 327 D CB 0.934 41.431 40.800 -0.505 0.000 1.187 327 D HN 0.192 nan 8.370 nan 0.000 0.451 328 P HA 0.089 nan 4.420 nan 0.000 0.274 328 P C -0.348 176.920 177.300 -0.053 0.000 1.237 328 P CA -0.354 62.718 63.100 -0.048 0.000 0.793 328 P CB 0.723 32.411 31.700 -0.021 0.000 0.977 329 E N 1.690 121.862 120.200 -0.046 0.000 2.428 329 E HA 0.072 4.422 4.350 -0.000 0.000 0.257 329 E C -1.785 174.793 176.600 -0.036 0.000 1.197 329 E CA -1.154 55.221 56.400 -0.043 0.000 0.974 329 E CB -0.558 29.118 29.700 -0.041 0.000 0.976 329 E HN 0.446 nan 8.360 nan 0.000 0.463 330 P HA 0.095 nan 4.420 nan 0.000 0.272 330 P C -2.458 174.807 177.300 -0.058 0.000 1.230 330 P CA -1.107 61.968 63.100 -0.040 0.000 0.788 330 P CB -0.388 31.285 31.700 -0.044 0.000 0.949 331 P HA 0.098 nan 4.420 nan 0.000 0.274 331 P C 0.737 177.972 177.300 -0.108 0.000 1.231 331 P CA -0.348 62.708 63.100 -0.073 0.000 0.790 331 P CB 0.766 32.422 31.700 -0.073 0.000 0.951 332 L N 1.994 123.171 121.223 -0.076 0.000 2.217 332 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 332 L C 1.990 178.791 176.870 -0.115 0.000 1.107 332 L CA 1.442 56.231 54.840 -0.083 0.000 0.783 332 L CB -0.932 41.123 42.059 -0.008 0.000 0.919 332 L HN 0.422 nan 8.230 nan 0.000 0.442 333 E N -0.537 119.606 120.200 -0.096 0.000 2.482 333 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 333 E C 0.862 177.249 176.600 -0.355 0.000 1.047 333 E CA 0.806 57.159 56.400 -0.078 0.000 0.869 333 E CB -0.252 29.430 29.700 -0.030 0.000 0.836 333 E HN 0.696 nan 8.360 nan 0.000 0.520 334 E N 0.673 120.552 120.200 -0.535 0.000 2.419 334 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 334 E C 1.434 177.711 176.600 -0.539 0.000 1.040 334 E CA -0.294 55.508 56.400 -0.997 0.000 0.900 334 E CB 0.174 29.324 29.700 -0.918 0.000 1.054 334 E HN 0.163 nan 8.360 nan 0.000 0.462 335 L N 0.083 121.035 121.223 -0.451 0.000 2.079 335 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 335 L C 1.844 178.511 176.870 -0.339 0.000 1.081 335 L CA 1.887 56.457 54.840 -0.451 0.000 0.752 335 L CB -0.131 41.446 42.059 -0.804 0.000 0.896 335 L HN 0.148 nan 8.230 nan 0.000 0.433 336 G N -2.216 106.428 108.800 -0.260 0.000 3.233 336 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.227 336 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.227 336 G C -0.252 174.666 174.900 0.029 0.000 1.175 336 G CA -0.350 44.695 45.100 -0.092 0.000 0.781 336 G HN 0.191 nan 8.290 nan 0.000 0.542 337 Y N 0.815 120.970 120.300 -0.242 0.000 2.299 337 Y HA 0.295 4.845 4.550 -0.000 0.000 0.326 337 Y C 1.071 176.781 175.900 -0.315 0.000 1.164 337 Y CA -1.157 56.692 58.100 -0.418 0.000 1.234 337 Y CB 0.546 38.642 38.460 -0.607 0.000 1.219 337 Y HN 0.419 nan 8.280 nan 0.000 0.497 338 H N 2.269 121.362 119.070 0.038 0.000 2.882 338 H HA -0.180 4.376 4.556 -0.000 0.000 0.314 338 H C 0.786 176.105 175.328 -0.015 0.000 1.270 338 H CA 0.825 56.881 56.048 0.014 0.000 1.165 338 H CB -1.759 28.018 29.762 0.024 0.000 1.436 338 H HN 0.686 nan 8.280 nan 0.000 0.431 339 I N -1.067 119.514 120.570 0.019 0.000 2.296 339 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 339 I C 0.953 176.947 176.117 -0.204 0.000 1.087 339 I CA 1.195 62.413 61.300 -0.138 0.000 1.393 339 I CB 0.011 37.863 38.000 -0.247 0.000 1.093 339 I HN 0.015 nan 8.210 nan 0.000 0.421 340 Y N -0.401 120.003 120.300 0.174 0.000 2.596 340 Y HA 0.495 5.045 4.550 -0.000 0.000 0.326 340 Y C 0.409 176.359 175.900 0.085 0.000 1.167 340 Y CA -1.506 56.650 58.100 0.094 0.000 1.246 340 Y CB 0.959 39.445 38.460 0.044 0.000 1.347 340 Y HN -0.216 nan 8.280 nan 0.000 0.515 341 S N -0.446 115.400 115.700 0.243 0.000 2.503 341 S HA 0.517 4.987 4.470 -0.000 0.000 0.301 341 S C -0.367 174.290 174.600 0.096 0.000 1.087 341 S CA -0.126 58.155 58.200 0.134 0.000 1.042 341 S CB 0.515 63.767 63.200 0.087 0.000 1.043 341 S HN 0.793 nan 8.310 nan 0.000 0.489 342 S N 1.797 117.540 115.700 0.072 0.000 3.641 342 S HA -0.120 4.350 4.470 -0.000 0.000 0.346 342 S C -0.707 173.913 174.600 0.032 0.000 1.074 342 S CA 1.186 59.410 58.200 0.041 0.000 1.026 342 S CB -1.641 61.573 63.200 0.024 0.000 0.908 342 S HN 0.828 nan 8.310 nan 0.000 0.479 343 D N 0.940 121.376 120.400 0.060 0.000 2.527 343 D HA 0.561 5.201 4.640 -0.000 0.000 0.233 343 D C -2.250 174.101 176.300 0.084 0.000 1.063 343 D CA -1.342 52.688 54.000 0.050 0.000 0.880 343 D CB 1.383 42.225 40.800 0.071 0.000 1.457 343 D HN 0.027 nan 8.370 nan 0.000 0.475 344 P HA 0.227 nan 4.420 nan 0.000 0.272 344 P C -2.470 174.943 177.300 0.188 0.000 1.223 344 P CA -0.939 62.212 63.100 0.086 0.000 0.784 344 P CB -0.446 31.288 31.700 0.057 0.000 0.923 345 P HA 0.076 nan 4.420 nan 0.000 0.269 345 P C -0.639 176.835 177.300 0.289 0.000 1.211 345 P CA 0.547 63.730 63.100 0.139 0.000 0.781 345 P CB 0.147 31.855 31.700 0.013 0.000 0.877 346 F N -2.709 117.258 119.950 0.030 0.000 2.877 346 F HA 0.588 5.115 4.527 -0.000 0.000 0.319 346 F C -1.019 174.814 175.800 0.055 0.000 1.174 346 F CA -1.306 56.721 58.000 0.044 0.000 0.903 346 F CB 0.829 39.867 39.000 0.064 0.000 1.357 346 F HN 0.183 nan 8.300 nan 0.000 0.472 347 E N 0.842 121.081 120.200 0.066 0.000 2.202 347 E HA 0.684 5.034 4.350 -0.000 0.000 0.272 347 E C -1.433 175.160 176.600 -0.011 0.000 0.951 347 E CA -1.203 55.167 56.400 -0.050 0.000 0.813 347 E CB 2.695 32.405 29.700 0.017 0.000 1.151 347 E HN 0.491 nan 8.360 nan 0.000 0.398 348 V N 2.188 122.086 119.914 -0.027 0.000 2.628 348 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 348 V C 0.022 176.180 176.094 0.108 0.000 1.045 348 V CA -0.932 61.407 62.300 0.065 0.000 0.905 348 V CB 1.723 33.579 31.823 0.055 0.000 0.997 348 V HN 0.589 nan 8.190 nan 0.000 0.436 349 R N 1.381 121.939 120.500 0.097 0.000 2.357 349 R HA 0.597 4.937 4.340 -0.000 0.000 0.296 349 R C 0.371 176.749 176.300 0.131 0.000 1.052 349 R CA 0.168 56.301 56.100 0.056 0.000 0.988 349 R CB 1.218 31.524 30.300 0.011 0.000 1.025 349 R HN 1.003 nan 8.270 nan 0.000 0.469 350 G N 0.858 109.709 108.800 0.084 0.000 2.828 350 G HA2 0.366 4.326 3.960 -0.000 0.000 0.244 350 G HA3 0.366 4.326 3.960 -0.000 0.000 0.244 350 G C 0.551 175.524 174.900 0.122 0.000 1.365 350 G CA 0.066 45.305 45.100 0.232 0.000 1.041 350 G HN 0.701 nan 8.290 nan 0.000 0.560 351 A N -0.606 122.301 122.820 0.145 0.000 2.042 351 A HA 0.013 4.333 4.320 -0.000 0.000 0.222 351 A C 1.113 178.737 177.584 0.068 0.000 1.167 351 A CA 2.349 54.445 52.037 0.098 0.000 0.649 351 A CB -0.877 18.184 19.000 0.102 0.000 0.809 351 A HN 1.019 nan 8.150 nan 0.000 0.457 352 N N -3.637 115.094 118.700 0.053 0.000 3.039 352 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 352 N C 0.272 175.711 175.510 -0.117 0.000 1.497 352 N CA -0.130 52.930 53.050 0.016 0.000 0.861 352 N CB 0.001 38.589 38.487 0.168 0.000 1.479 352 N HN 0.120 nan 8.380 nan 0.000 0.547 353 Q N -0.748 118.804 119.800 -0.413 0.000 2.226 353 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 353 Q C 0.026 175.676 176.000 -0.583 0.000 0.975 353 Q CA 1.182 56.625 55.803 -0.600 0.000 0.866 353 Q CB -0.190 28.049 28.738 -0.832 0.000 0.915 353 Q HN 0.722 nan 8.270 nan 0.000 0.440 354 W N 1.243 122.514 121.300 -0.048 0.000 2.519 354 W HA 0.212 4.872 4.660 -0.000 0.000 0.266 354 W C 0.563 177.014 176.519 -0.114 0.000 1.253 354 W CA -0.153 57.153 57.345 -0.066 0.000 1.274 354 W CB -0.007 29.422 29.460 -0.051 0.000 1.114 354 W HN 0.040 nan 8.180 nan 0.000 0.596 355 I N 1.779 122.348 120.570 -0.000 0.000 2.352 355 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 355 I C 0.152 176.063 176.117 -0.343 0.000 1.036 355 I CA 0.308 61.490 61.300 -0.196 0.000 1.336 355 I CB 0.495 38.374 38.000 -0.202 0.000 1.407 355 I HN -0.398 nan 8.210 nan 0.000 0.497 356 K N 6.200 126.345 120.400 -0.426 0.000 2.316 356 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 356 K C -1.342 174.943 176.600 -0.525 0.000 0.934 356 K CA -0.648 55.424 56.287 -0.358 0.000 0.802 356 K CB 2.193 34.594 32.500 -0.164 0.000 1.171 356 K HN 0.199 nan 8.250 nan 0.000 0.426 357 F N 1.397 121.321 119.950 -0.044 0.000 2.532 357 F HA 0.362 4.889 4.527 -0.000 0.000 0.321 357 F C 0.361 176.112 175.800 -0.081 0.000 1.089 357 F CA -0.957 57.009 58.000 -0.057 0.000 0.926 357 F CB 1.737 40.695 39.000 -0.069 0.000 1.168 357 F HN 0.339 nan 8.300 nan 0.000 0.459 358 K N 0.923 121.402 120.400 0.133 0.000 2.154 358 K HA 0.556 4.876 4.320 -0.000 0.000 0.264 358 K C -0.568 176.039 176.600 0.011 0.000 1.008 358 K CA -0.257 56.052 56.287 0.036 0.000 0.937 358 K CB 1.175 33.727 32.500 0.086 0.000 1.002 358 K HN 0.597 nan 8.250 nan 0.000 0.469 359 S N 3.344 118.883 115.700 -0.268 0.000 2.756 359 S HA 0.354 4.824 4.470 -0.000 0.000 0.303 359 S C -1.220 173.130 174.600 -0.417 0.000 1.135 359 S CA -0.756 57.195 58.200 -0.415 0.000 1.066 359 S CB 0.674 63.285 63.200 -0.982 0.000 1.008 359 S HN 0.546 nan 8.310 nan 0.000 0.482 360 V N 3.074 122.627 119.914 -0.602 0.000 2.769 360 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 360 V C 0.466 176.308 176.094 -0.419 0.000 1.058 360 V CA -0.460 61.541 62.300 -0.499 0.000 0.952 360 V CB 1.549 32.998 31.823 -0.623 0.000 1.019 360 V HN 0.766 nan 8.190 nan 0.000 0.445 361 S N 0.000 115.612 115.700 -0.147 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.204 58.200 0.006 0.000 1.107 361 S CB 0.000 63.242 63.200 0.070 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517