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 2o4h_1_A DATA FIRST_RESID 10 DATA SEQUENCE HIQKVAIFGG THGNELTGVF LVKHWLENGA EIQRTGLEVK PFITNPRAVK DATA SEQUENCE KCTRYIDCDL NRIFDLENLG KKMSEDLPYE VRRAQEINHL FGPKDSEDSY DATA SEQUENCE DIIFDLHNTT SNMGCTLILE DSRNNFLIQM FHYIKTSLAP LPCYVYLIEH DATA SEQUENCE PSLKYATTRS IAKYPVGIEV GPQPQGVLRA DILDQMRKMI KHALDFIHHF DATA SEQUENCE NEGKEFPPCA IEVYKIIEKV DYPRDENGEI AAIIHPNLQD QDWKPLHPGD DATA SEQUENCE PMFLTLDGKT IPLGGDCTVY PVFVNEAAYY EKKEAFAKTT KLTLNAKSIR DATA SEQUENCE C 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.406 175.328 0.129 0.000 0.993 10 H CA 0.000 56.147 56.048 0.164 0.000 1.023 10 H CB 0.000 29.797 29.762 0.058 0.000 1.292 11 I N 4.821 125.551 120.570 0.266 0.000 2.312 11 I HA 0.089 4.260 4.170 0.001 0.000 0.291 11 I C 0.514 176.762 176.117 0.217 0.000 1.031 11 I CA -0.024 61.383 61.300 0.177 0.000 1.293 11 I CB 1.423 39.486 38.000 0.105 0.000 1.403 11 I HN 0.777 nan 8.210 nan 0.000 0.484 12 Q N 4.380 124.256 119.800 0.126 0.000 2.606 12 Q HA 0.220 4.560 4.340 0.001 0.000 0.215 12 Q C 0.228 176.229 176.000 0.001 0.000 0.908 12 Q CA 0.684 56.530 55.803 0.071 0.000 0.908 12 Q CB 0.578 29.321 28.738 0.008 0.000 1.120 12 Q HN 0.475 nan 8.270 nan 0.000 0.628 13 K N 1.236 121.578 120.400 -0.096 0.000 2.263 13 K HA 0.467 4.787 4.320 0.001 0.000 0.272 13 K C -1.134 175.479 176.600 0.021 0.000 1.033 13 K CA -0.196 55.935 56.287 -0.260 0.000 0.884 13 K CB 1.750 33.746 32.500 -0.839 0.000 1.107 13 K HN -0.149 nan 8.250 nan 0.000 0.460 14 V N 2.263 122.324 119.914 0.245 0.000 2.577 14 V HA 0.635 4.755 4.120 0.001 0.000 0.303 14 V C -0.690 175.633 176.094 0.382 0.000 1.042 14 V CA -0.926 61.567 62.300 0.322 0.000 0.872 14 V CB 1.686 33.644 31.823 0.224 0.000 0.998 14 V HN 0.870 nan 8.190 nan 0.000 0.423 15 A N 5.305 128.236 122.820 0.185 0.000 2.374 15 A HA 0.944 5.265 4.320 0.001 0.000 0.317 15 A C -0.932 176.638 177.584 -0.025 0.000 1.094 15 A CA -0.631 51.410 52.037 0.007 0.000 0.765 15 A CB 1.269 20.046 19.000 -0.372 0.000 1.268 15 A HN 0.768 nan 8.150 nan 0.000 0.438 16 I N 2.512 123.157 120.570 0.124 0.000 2.354 16 I HA 0.321 4.492 4.170 0.001 0.000 0.286 16 I C -1.057 175.270 176.117 0.351 0.000 1.007 16 I CA -0.321 61.107 61.300 0.214 0.000 1.167 16 I CB 0.882 39.031 38.000 0.248 0.000 1.320 16 I HN 0.421 nan 8.210 nan 0.000 0.458 17 F N 3.643 123.636 119.950 0.072 0.000 2.375 17 F HA 0.668 5.196 4.527 0.001 0.000 0.333 17 F C 0.936 176.763 175.800 0.044 0.000 1.104 17 F CA -1.340 56.678 58.000 0.030 0.000 1.149 17 F CB 1.531 40.499 39.000 -0.054 0.000 1.190 17 F HN 0.373 nan 8.300 nan 0.000 0.533 18 G N -0.434 108.484 108.800 0.197 0.000 2.701 18 G HA2 0.495 4.455 3.960 0.001 0.000 0.300 18 G HA3 0.495 4.455 3.960 0.001 0.000 0.300 18 G C 0.044 174.939 174.900 -0.009 0.000 1.410 18 G CA -0.288 44.860 45.100 0.079 0.000 1.014 18 G HN 1.085 nan 8.290 nan 0.000 0.509 19 G N 0.878 109.664 108.800 -0.023 0.000 2.256 19 G HA2 -0.215 3.745 3.960 0.001 0.000 0.272 19 G HA3 -0.215 3.745 3.960 0.001 0.000 0.272 19 G C 1.051 175.935 174.900 -0.027 0.000 1.076 19 G CA 0.884 45.977 45.100 -0.011 0.000 0.882 19 G HN 1.100 nan 8.290 nan 0.000 0.497 20 T N -0.434 114.073 114.554 -0.078 0.000 2.746 20 T HA -0.048 4.303 4.350 0.001 0.000 0.267 20 T C 1.040 175.667 174.700 -0.122 0.000 1.039 20 T CA 1.813 63.844 62.100 -0.114 0.000 1.142 20 T CB -0.056 68.720 68.868 -0.153 0.000 0.866 20 T HN 0.764 nan 8.240 nan 0.000 0.444 21 H N -0.769 118.406 119.070 0.175 0.000 2.504 21 H HA 0.491 5.047 4.556 0.001 0.000 0.322 21 H C 1.299 176.689 175.328 0.104 0.000 1.055 21 H CA -0.591 55.561 56.048 0.173 0.000 1.231 21 H CB 1.431 31.319 29.762 0.210 0.000 1.417 21 H HN 0.177 nan 8.280 nan 0.000 0.472 22 G N 2.055 110.974 108.800 0.199 0.000 2.598 22 G HA2 -0.226 3.734 3.960 0.001 0.000 0.215 22 G HA3 -0.226 3.734 3.960 0.001 0.000 0.215 22 G C 0.929 175.873 174.900 0.073 0.000 1.131 22 G CA 0.293 45.456 45.100 0.104 0.000 0.785 22 G HN 0.667 nan 8.290 nan 0.000 0.539 23 N N 0.203 118.950 118.700 0.079 0.000 2.251 23 N HA 0.089 4.830 4.740 0.001 0.000 0.217 23 N C -0.227 175.312 175.510 0.049 0.000 1.124 23 N CA -0.310 52.762 53.050 0.037 0.000 0.843 23 N CB 0.192 38.679 38.487 -0.000 0.000 1.024 23 N HN 0.240 nan 8.380 nan 0.000 0.501 24 E N 0.604 120.857 120.200 0.089 0.000 2.101 24 E HA 0.267 4.617 4.350 0.001 0.000 0.260 24 E C 0.375 177.013 176.600 0.064 0.000 0.897 24 E CA -0.261 56.193 56.400 0.090 0.000 0.744 24 E CB 1.302 31.098 29.700 0.160 0.000 1.140 24 E HN 0.179 nan 8.360 nan 0.000 0.419 25 L N 1.429 122.673 121.223 0.034 0.000 2.375 25 L HA -0.031 4.310 4.340 0.001 0.000 0.215 25 L C 1.861 178.752 176.870 0.036 0.000 1.108 25 L CA 0.579 55.434 54.840 0.025 0.000 0.830 25 L CB -0.165 41.881 42.059 -0.021 0.000 0.959 25 L HN 0.502 nan 8.230 nan 0.000 0.457 26 T N 0.294 114.862 114.554 0.023 0.000 2.607 26 T HA -0.190 4.160 4.350 0.001 0.000 0.267 26 T C 1.956 176.681 174.700 0.042 0.000 1.049 26 T CA 1.691 63.808 62.100 0.028 0.000 1.162 26 T CB -0.752 68.134 68.868 0.030 0.000 0.863 26 T HN 0.516 nan 8.240 nan 0.000 0.424 27 G N 1.138 109.963 108.800 0.041 0.000 2.476 27 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 27 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 27 G C 1.739 176.651 174.900 0.020 0.000 1.164 27 G CA 1.098 46.219 45.100 0.034 0.000 0.768 27 G HN 0.446 nan 8.290 nan 0.000 0.560 28 V N 0.069 120.007 119.914 0.041 0.000 2.287 28 V HA -0.148 3.973 4.120 0.001 0.000 0.248 28 V C 2.356 178.478 176.094 0.047 0.000 1.053 28 V CA 1.872 64.196 62.300 0.040 0.000 1.027 28 V CB -0.606 31.250 31.823 0.056 0.000 0.646 28 V HN 0.332 nan 8.190 nan 0.000 0.447 29 F N -0.026 119.859 119.950 -0.107 0.000 2.146 29 F HA -0.117 4.410 4.527 0.001 0.000 0.298 29 F C 2.038 177.688 175.800 -0.251 0.000 1.096 29 F CA 1.470 59.384 58.000 -0.144 0.000 1.275 29 F CB -0.234 38.681 39.000 -0.140 0.000 1.008 29 F HN 0.007 nan 8.300 nan 0.000 0.480 30 L N -1.063 120.004 121.223 -0.260 0.000 1.976 30 L HA -0.241 4.099 4.340 0.001 0.000 0.209 30 L C 2.399 178.807 176.870 -0.771 0.000 1.071 30 L CA 1.236 55.585 54.840 -0.817 0.000 0.746 30 L CB -1.057 40.426 42.059 -0.961 0.000 0.890 30 L HN -0.107 nan 8.230 nan 0.000 0.432 31 V N -0.159 119.601 119.914 -0.257 0.000 2.392 31 V HA -0.309 3.811 4.120 0.001 0.000 0.249 31 V C 2.522 178.628 176.094 0.021 0.000 1.059 31 V CA 1.729 64.082 62.300 0.088 0.000 1.051 31 V CB -0.520 31.404 31.823 0.167 0.000 0.658 31 V HN 0.398 nan 8.190 nan 0.000 0.455 32 K N -0.845 119.498 120.400 -0.094 0.000 2.057 32 K HA -0.214 4.106 4.320 0.001 0.000 0.206 32 K C 2.189 178.716 176.600 -0.122 0.000 1.050 32 K CA 1.693 57.922 56.287 -0.097 0.000 0.935 32 K CB -0.278 32.150 32.500 -0.120 0.000 0.715 32 K HN 0.589 nan 8.250 nan 0.000 0.439 33 H N -0.497 118.354 119.070 -0.365 0.000 2.353 33 H HA -0.161 4.396 4.556 0.001 0.000 0.300 33 H C 1.513 176.792 175.328 -0.082 0.000 1.090 33 H CA 1.845 57.686 56.048 -0.345 0.000 1.327 33 H CB 0.031 29.446 29.762 -0.578 0.000 1.383 33 H HN 0.246 nan 8.280 nan 0.000 0.508 34 W N 0.304 121.543 121.300 -0.102 0.000 2.518 34 W HA 0.044 4.705 4.660 0.001 0.000 0.273 34 W C 1.874 178.351 176.519 -0.069 0.000 1.247 34 W CA 0.273 57.558 57.345 -0.100 0.000 1.288 34 W CB -0.691 28.779 29.460 0.016 0.000 1.107 34 W HN 0.263 nan 8.180 nan 0.000 0.586 35 L N 0.141 121.467 121.223 0.172 0.000 2.549 35 L HA -0.158 4.182 4.340 0.001 0.000 0.229 35 L C 2.013 178.909 176.870 0.044 0.000 1.158 35 L CA 1.139 56.046 54.840 0.112 0.000 0.842 35 L CB -0.291 41.822 42.059 0.089 0.000 0.952 35 L HN -0.101 nan 8.230 nan 0.000 0.452 36 E N -0.448 119.741 120.200 -0.018 0.000 2.332 36 E HA 0.060 4.410 4.350 0.001 0.000 0.202 36 E C 0.332 176.890 176.600 -0.071 0.000 0.877 36 E CA 0.141 56.508 56.400 -0.055 0.000 0.979 36 E CB 0.660 30.302 29.700 -0.097 0.000 0.969 36 E HN 0.257 nan 8.360 nan 0.000 0.495 37 N N -0.853 117.777 118.700 -0.117 0.000 2.653 37 N HA 0.224 4.964 4.740 0.001 0.000 0.261 37 N C -0.102 175.404 175.510 -0.007 0.000 1.216 37 N CA -0.022 52.979 53.050 -0.082 0.000 0.784 37 N CB 1.079 39.485 38.487 -0.136 0.000 1.327 37 N HN 0.120 nan 8.380 nan 0.000 0.539 38 G N 1.130 109.939 108.800 0.015 0.000 2.920 38 G HA2 0.009 3.969 3.960 0.001 0.000 0.208 38 G HA3 0.009 3.969 3.960 0.001 0.000 0.208 38 G C 1.423 176.285 174.900 -0.063 0.000 1.159 38 G CA 0.596 45.690 45.100 -0.010 0.000 0.784 38 G HN 0.617 nan 8.290 nan 0.000 0.535 39 A N 1.293 124.103 122.820 -0.017 0.000 1.881 39 A HA -0.252 4.068 4.320 0.001 0.000 0.219 39 A C 2.037 179.590 177.584 -0.053 0.000 1.215 39 A CA 2.137 54.161 52.037 -0.021 0.000 0.648 39 A CB -0.649 18.360 19.000 0.014 0.000 0.832 39 A HN 0.436 nan 8.150 nan 0.000 0.455 40 E N -0.402 119.787 120.200 -0.019 0.000 2.219 40 E HA -0.194 4.156 4.350 0.001 0.000 0.198 40 E C 1.587 178.063 176.600 -0.208 0.000 0.998 40 E CA 1.553 57.932 56.400 -0.035 0.000 0.818 40 E CB -0.249 29.552 29.700 0.167 0.000 0.741 40 E HN 0.868 nan 8.360 nan 0.000 0.477 41 I N -1.779 118.566 120.570 -0.375 0.000 4.018 41 I HA 0.165 4.336 4.170 0.001 0.000 0.337 41 I C -0.044 175.926 176.117 -0.245 0.000 1.327 41 I CA -0.568 60.469 61.300 -0.437 0.000 1.100 41 I CB 0.440 37.963 38.000 -0.794 0.000 1.025 41 I HN -0.213 nan 8.210 nan 0.000 0.396 42 Q N 2.710 122.406 119.800 -0.174 0.000 2.259 42 Q HA 0.521 4.861 4.340 0.001 0.000 0.246 42 Q C -0.525 175.387 176.000 -0.146 0.000 0.920 42 Q CA -0.039 55.691 55.803 -0.120 0.000 0.895 42 Q CB 1.531 30.220 28.738 -0.081 0.000 1.220 42 Q HN 0.279 nan 8.270 nan 0.000 0.439 43 R N 0.381 120.784 120.500 -0.163 0.000 2.686 43 R HA 0.310 4.651 4.340 0.001 0.000 0.283 43 R C -0.581 175.561 176.300 -0.263 0.000 0.978 43 R CA -0.691 55.227 56.100 -0.303 0.000 0.897 43 R CB 1.229 31.275 30.300 -0.422 0.000 1.192 43 R HN 0.771 nan 8.270 nan 0.000 0.457 44 T N -1.186 113.189 114.554 -0.299 0.000 2.778 44 T HA 0.191 4.541 4.350 0.001 0.000 0.282 44 T C 1.068 175.777 174.700 0.015 0.000 0.983 44 T CA 0.865 62.914 62.100 -0.086 0.000 1.193 44 T CB 0.006 68.879 68.868 0.007 0.000 0.938 44 T HN 0.861 nan 8.240 nan 0.000 0.523 45 G N 2.074 110.892 108.800 0.031 0.000 2.160 45 G HA2 -0.092 3.869 3.960 0.001 0.000 0.244 45 G HA3 -0.092 3.869 3.960 0.001 0.000 0.244 45 G C -0.319 174.630 174.900 0.081 0.000 1.022 45 G CA 0.066 45.209 45.100 0.071 0.000 0.741 45 G HN 1.299 nan 8.290 nan 0.000 0.508 46 L N -0.213 121.033 121.223 0.038 0.000 2.528 46 L HA 0.663 5.004 4.340 0.001 0.000 0.267 46 L C -0.534 176.352 176.870 0.027 0.000 0.961 46 L CA -0.733 54.136 54.840 0.050 0.000 0.866 46 L CB 1.773 43.861 42.059 0.047 0.000 1.248 46 L HN 0.224 nan 8.230 nan 0.000 0.404 47 E N 3.443 123.671 120.200 0.048 0.000 2.134 47 E HA 0.499 4.850 4.350 0.001 0.000 0.278 47 E C -1.500 175.156 176.600 0.094 0.000 0.959 47 E CA -0.483 55.950 56.400 0.054 0.000 0.783 47 E CB 1.833 31.567 29.700 0.056 0.000 1.095 47 E HN 0.479 nan 8.360 nan 0.000 0.399 48 V N 4.825 124.786 119.914 0.079 0.000 2.459 48 V HA 0.411 4.532 4.120 0.001 0.000 0.295 48 V C -0.891 175.289 176.094 0.143 0.000 1.029 48 V CA -0.705 61.667 62.300 0.121 0.000 0.874 48 V CB 1.584 33.444 31.823 0.063 0.000 0.985 48 V HN 0.559 nan 8.190 nan 0.000 0.438 49 K N 8.910 129.455 120.400 0.243 0.000 2.262 49 K HA 0.563 4.884 4.320 0.001 0.000 0.282 49 K C -2.567 174.210 176.600 0.295 0.000 1.066 49 K CA -2.110 54.349 56.287 0.288 0.000 0.901 49 K CB 1.315 34.061 32.500 0.411 0.000 1.089 49 K HN 0.559 nan 8.250 nan 0.000 0.476 50 P HA 0.279 nan 4.420 nan 0.000 0.281 50 P C -1.182 176.398 177.300 0.468 0.000 1.249 50 P CA -0.375 62.943 63.100 0.364 0.000 0.810 50 P CB 0.613 32.534 31.700 0.369 0.000 1.008 51 F N 1.740 121.828 119.950 0.230 0.000 2.652 51 F HA 0.302 4.830 4.527 0.001 0.000 0.320 51 F C -1.559 174.258 175.800 0.028 0.000 1.115 51 F CA -0.919 57.167 58.000 0.144 0.000 1.053 51 F CB 1.106 40.200 39.000 0.156 0.000 1.297 51 F HN 0.052 nan 8.300 nan 0.000 0.471 52 I N 5.686 125.812 120.570 -0.741 0.000 2.301 52 I HA 0.132 4.303 4.170 0.001 0.000 0.292 52 I C 1.334 176.995 176.117 -0.759 0.000 1.046 52 I CA 0.242 61.217 61.300 -0.543 0.000 1.282 52 I CB 1.105 38.893 38.000 -0.354 0.000 1.409 52 I HN 0.835 nan 8.210 nan 0.000 0.484 53 T N 2.416 116.718 114.554 -0.420 0.000 2.857 53 T HA -0.066 4.284 4.350 0.001 0.000 0.266 53 T C 1.014 175.644 174.700 -0.117 0.000 1.048 53 T CA 0.702 62.630 62.100 -0.287 0.000 1.139 53 T CB 0.016 68.734 68.868 -0.251 0.000 0.874 53 T HN 0.432 nan 8.240 nan 0.000 0.455 54 N N 2.146 120.810 118.700 -0.060 0.000 2.904 54 N HA 0.283 5.024 4.740 0.001 0.000 0.257 54 N C -2.160 173.400 175.510 0.083 0.000 1.363 54 N CA -2.267 50.830 53.050 0.077 0.000 0.856 54 N CB 1.610 40.173 38.487 0.127 0.000 1.166 54 N HN 0.114 nan 8.380 nan 0.000 0.499 55 P HA -0.088 nan 4.420 nan 0.000 0.218 55 P C 1.139 178.454 177.300 0.026 0.000 1.149 55 P CA 0.916 64.030 63.100 0.023 0.000 0.817 55 P CB 0.726 32.434 31.700 0.013 0.000 0.785 56 R N -0.177 120.342 120.500 0.032 0.000 2.090 56 R HA 0.056 4.397 4.340 0.001 0.000 0.228 56 R C 2.482 178.741 176.300 -0.069 0.000 1.110 56 R CA 1.342 57.367 56.100 -0.126 0.000 0.973 56 R CB -0.774 29.220 30.300 -0.509 0.000 0.869 56 R HN 0.125 nan 8.270 nan 0.000 0.440 57 A N 0.328 123.161 122.820 0.022 0.000 2.014 57 A HA -0.058 4.263 4.320 0.001 0.000 0.218 57 A C 2.184 179.784 177.584 0.027 0.000 1.163 57 A CA 0.924 52.986 52.037 0.043 0.000 0.652 57 A CB -0.190 18.887 19.000 0.128 0.000 0.808 57 A HN 0.110 nan 8.150 nan 0.000 0.449 58 V N -0.000 119.930 119.914 0.027 0.000 2.515 58 V HA -0.211 3.909 4.120 0.001 0.000 0.250 58 V C 2.461 178.555 176.094 -0.000 0.000 1.058 58 V CA 2.147 64.457 62.300 0.016 0.000 1.064 58 V CB -0.506 31.321 31.823 0.007 0.000 0.675 58 V HN 0.546 nan 8.190 nan 0.000 0.461 59 K N 0.045 120.437 120.400 -0.014 0.000 2.057 59 K HA -0.127 4.193 4.320 0.001 0.000 0.206 59 K C 1.949 178.533 176.600 -0.027 0.000 1.050 59 K CA 0.960 57.233 56.287 -0.023 0.000 0.935 59 K CB 0.007 32.485 32.500 -0.036 0.000 0.715 59 K HN 0.283 nan 8.250 nan 0.000 0.439 60 K N -0.006 120.373 120.400 -0.035 0.000 2.487 60 K HA -0.015 4.305 4.320 0.001 0.000 0.192 60 K C 0.687 177.268 176.600 -0.032 0.000 1.027 60 K CA 0.243 56.508 56.287 -0.038 0.000 1.054 60 K CB -0.786 31.684 32.500 -0.050 0.000 0.824 60 K HN 0.304 nan 8.250 nan 0.000 0.510 61 C N 2.148 121.436 119.300 -0.019 0.000 3.899 61 C HA -0.175 4.286 4.460 0.001 0.000 0.297 61 C C 0.253 175.226 174.990 -0.028 0.000 1.371 61 C CA 0.957 59.966 59.018 -0.015 0.000 2.088 61 C CB -2.569 25.160 27.740 -0.018 0.000 1.346 61 C HN 0.541 nan 8.230 nan 0.000 0.658 62 T N -0.701 113.836 114.554 -0.029 0.000 2.916 62 T HA 0.505 4.856 4.350 0.001 0.000 0.292 62 T C 1.011 175.687 174.700 -0.039 0.000 1.064 62 T CA -0.049 62.011 62.100 -0.067 0.000 1.011 62 T CB 1.437 70.245 68.868 -0.100 0.000 1.152 62 T HN 0.607 nan 8.240 nan 0.000 0.510 63 R N 0.345 120.781 120.500 -0.106 0.000 2.070 63 R HA -0.003 4.338 4.340 0.001 0.000 0.233 63 R C -0.179 176.231 176.300 0.184 0.000 1.137 63 R CA 1.726 57.826 56.100 -0.000 0.000 0.945 63 R CB -0.021 30.213 30.300 -0.111 0.000 0.845 63 R HN 0.677 nan 8.270 nan 0.000 0.430 64 Y N -5.082 115.292 120.300 0.123 0.000 2.670 64 Y HA 0.331 4.882 4.550 0.001 0.000 0.334 64 Y C 0.264 176.222 175.900 0.097 0.000 1.185 64 Y CA -1.343 56.843 58.100 0.143 0.000 1.053 64 Y CB 0.462 39.022 38.460 0.166 0.000 1.298 64 Y HN -0.337 nan 8.280 nan 0.000 0.459 65 I N 0.733 121.531 120.570 0.381 0.000 2.368 65 I HA -0.029 4.141 4.170 0.001 0.000 0.238 65 I C 1.007 177.323 176.117 0.331 0.000 1.076 65 I CA 1.100 62.538 61.300 0.230 0.000 1.397 65 I CB -0.659 37.413 38.000 0.120 0.000 1.141 65 I HN 0.773 nan 8.210 nan 0.000 0.430 66 D N -0.093 120.523 120.400 0.359 0.000 2.725 66 D HA 0.102 4.743 4.640 0.001 0.000 0.269 66 D C 0.664 177.044 176.300 0.134 0.000 1.018 66 D CA 0.756 54.900 54.000 0.238 0.000 0.956 66 D CB 0.912 41.805 40.800 0.155 0.000 1.141 66 D HN 0.386 nan 8.370 nan 0.000 0.478 67 C N -0.424 118.822 119.300 -0.090 0.000 3.291 67 C HA 0.534 4.994 4.460 0.001 0.000 0.316 67 C C -0.534 174.014 174.990 -0.738 0.000 1.391 67 C CA -1.143 57.550 59.018 -0.543 0.000 1.394 67 C CB 1.844 29.436 27.740 -0.247 0.000 1.744 67 C HN 0.040 nan 8.230 nan 0.000 0.461 68 D N 0.795 120.715 120.400 -0.801 0.000 2.358 68 D HA 0.126 4.766 4.640 0.001 0.000 0.258 68 D C 0.829 177.114 176.300 -0.025 0.000 1.223 68 D CA -0.167 53.642 54.000 -0.319 0.000 0.886 68 D CB 0.923 41.644 40.800 -0.132 0.000 1.120 68 D HN 0.660 nan 8.370 nan 0.000 0.482 69 L N 5.077 126.363 121.223 0.106 0.000 2.187 69 L HA -0.127 4.214 4.340 0.001 0.000 0.213 69 L C 1.326 178.338 176.870 0.236 0.000 1.100 69 L CA 1.553 56.468 54.840 0.126 0.000 0.765 69 L CB -0.569 41.580 42.059 0.149 0.000 0.904 69 L HN 0.350 nan 8.230 nan 0.000 0.437 70 N N -0.563 118.284 118.700 0.245 0.000 2.370 70 N HA 0.028 4.768 4.740 0.001 0.000 0.198 70 N C 1.052 176.751 175.510 0.315 0.000 1.156 70 N CA 0.341 53.571 53.050 0.299 0.000 0.839 70 N CB 0.042 38.687 38.487 0.263 0.000 0.989 70 N HN 0.338 nan 8.380 nan 0.000 0.468 71 R N -0.259 120.377 120.500 0.226 0.000 2.509 71 R HA 0.256 4.597 4.340 0.001 0.000 0.297 71 R C 0.722 177.111 176.300 0.147 0.000 0.951 71 R CA 0.202 56.413 56.100 0.185 0.000 1.103 71 R CB 0.517 30.851 30.300 0.056 0.000 1.283 71 R HN 0.354 nan 8.270 nan 0.000 0.534 72 I N -3.231 117.415 120.570 0.127 0.000 4.009 72 I HA 0.321 4.492 4.170 0.001 0.000 0.331 72 I C -0.265 175.793 176.117 -0.098 0.000 1.462 72 I CA -0.260 61.028 61.300 -0.020 0.000 1.117 72 I CB 0.172 38.090 38.000 -0.136 0.000 1.091 72 I HN -0.201 nan 8.210 nan 0.000 0.410 73 F N 4.141 124.115 119.950 0.040 0.000 2.733 73 F HA 0.236 4.763 4.527 0.001 0.000 0.344 73 F C 0.224 176.039 175.800 0.025 0.000 1.179 73 F CA -0.534 57.485 58.000 0.031 0.000 1.316 73 F CB -0.427 38.604 39.000 0.052 0.000 1.577 73 F HN 0.340 nan 8.300 nan 0.000 0.591 74 D N -1.195 119.254 120.400 0.082 0.000 2.523 74 D HA 0.161 4.802 4.640 0.001 0.000 0.236 74 D C 0.970 177.282 176.300 0.020 0.000 1.094 74 D CA -0.794 53.243 54.000 0.062 0.000 0.942 74 D CB 0.859 41.691 40.800 0.055 0.000 1.447 74 D HN -0.001 nan 8.370 nan 0.000 0.479 75 L N 0.557 121.794 121.223 0.023 0.000 2.051 75 L HA -0.205 4.136 4.340 0.001 0.000 0.214 75 L C 1.949 178.817 176.870 -0.004 0.000 1.076 75 L CA 2.316 57.162 54.840 0.011 0.000 0.758 75 L CB -0.947 41.121 42.059 0.015 0.000 0.890 75 L HN 0.804 nan 8.230 nan 0.000 0.433 76 E N -1.160 119.036 120.200 -0.006 0.000 2.130 76 E HA -0.250 4.101 4.350 0.001 0.000 0.196 76 E C 1.527 178.108 176.600 -0.032 0.000 0.998 76 E CA 1.642 58.033 56.400 -0.014 0.000 0.806 76 E CB -0.000 29.693 29.700 -0.011 0.000 0.738 76 E HN 0.674 nan 8.360 nan 0.000 0.459 77 N N -0.262 118.406 118.700 -0.054 0.000 2.482 77 N HA 0.034 4.774 4.740 0.001 0.000 0.179 77 N C 1.891 177.337 175.510 -0.108 0.000 1.039 77 N CA 0.209 53.204 53.050 -0.090 0.000 0.884 77 N CB 0.077 38.482 38.487 -0.136 0.000 1.113 77 N HN 0.192 nan 8.380 nan 0.000 0.440 78 L N 0.556 121.720 121.223 -0.100 0.000 2.456 78 L HA 0.033 4.374 4.340 0.001 0.000 0.224 78 L C 1.825 178.669 176.870 -0.044 0.000 1.148 78 L CA 0.785 55.568 54.840 -0.096 0.000 0.825 78 L CB -0.272 41.756 42.059 -0.052 0.000 0.937 78 L HN 0.174 nan 8.230 nan 0.000 0.450 79 G N -0.140 108.645 108.800 -0.025 0.000 3.126 79 G HA2 0.040 4.001 3.960 0.001 0.000 0.224 79 G HA3 0.040 4.001 3.960 0.001 0.000 0.224 79 G C 0.435 175.333 174.900 -0.003 0.000 1.142 79 G CA -0.378 44.721 45.100 -0.001 0.000 0.759 79 G HN 0.289 nan 8.290 nan 0.000 0.550 80 K N 0.749 121.138 120.400 -0.018 0.000 2.237 80 K HA 0.315 4.636 4.320 0.001 0.000 0.270 80 K C -0.121 176.478 176.600 -0.002 0.000 1.015 80 K CA -0.648 55.631 56.287 -0.013 0.000 0.949 80 K CB 1.411 33.897 32.500 -0.023 0.000 0.976 80 K HN -0.028 nan 8.250 nan 0.000 0.472 81 K N 2.746 123.149 120.400 0.005 0.000 2.402 81 K HA -0.013 4.308 4.320 0.001 0.000 0.285 81 K C -0.012 176.596 176.600 0.013 0.000 1.054 81 K CA -0.435 55.860 56.287 0.013 0.000 1.001 81 K CB 0.360 32.867 32.500 0.012 0.000 0.946 81 K HN 0.535 nan 8.250 nan 0.000 0.473 82 M N 4.300 123.915 119.600 0.025 0.000 2.323 82 M HA -0.098 4.383 4.480 0.001 0.000 0.386 82 M C -0.769 175.544 176.300 0.021 0.000 1.525 82 M CA 1.197 56.513 55.300 0.026 0.000 0.914 82 M CB -0.286 32.344 32.600 0.050 0.000 2.042 82 M HN 0.586 nan 8.290 nan 0.000 0.483 83 S N 4.010 119.720 115.700 0.017 0.000 2.556 83 S HA 0.344 4.815 4.470 0.001 0.000 0.280 83 S C 0.041 174.654 174.600 0.022 0.000 1.141 83 S CA -0.358 57.853 58.200 0.018 0.000 0.883 83 S CB 0.852 64.060 63.200 0.014 0.000 1.103 83 S HN 0.797 nan 8.310 nan 0.000 0.453 84 E N 2.208 122.424 120.200 0.028 0.000 2.512 84 E HA -0.018 4.333 4.350 0.001 0.000 0.195 84 E C 0.049 176.670 176.600 0.035 0.000 1.083 84 E CA 0.213 56.636 56.400 0.037 0.000 0.873 84 E CB -0.129 29.595 29.700 0.041 0.000 0.897 84 E HN 0.654 nan 8.360 nan 0.000 0.514 85 D N 0.792 121.208 120.400 0.026 0.000 2.323 85 D HA 0.103 4.744 4.640 0.001 0.000 0.209 85 D C 0.692 177.007 176.300 0.024 0.000 0.973 85 D CA 0.068 54.082 54.000 0.024 0.000 0.874 85 D CB 0.298 41.108 40.800 0.017 0.000 0.930 85 D HN 0.228 nan 8.370 nan 0.000 0.521 86 L N 1.892 123.127 121.223 0.019 0.000 2.461 86 L HA 0.126 4.466 4.340 0.001 0.000 0.272 86 L C -1.945 174.942 176.870 0.028 0.000 1.197 86 L CA -1.446 53.400 54.840 0.010 0.000 0.836 86 L CB 0.007 42.059 42.059 -0.010 0.000 1.105 86 L HN -0.214 nan 8.230 nan 0.000 0.477 87 P HA -0.089 nan 4.420 nan 0.000 0.266 87 P C 0.145 177.485 177.300 0.067 0.000 1.195 87 P CA 0.028 63.160 63.100 0.053 0.000 0.768 87 P CB 0.335 32.048 31.700 0.023 0.000 0.838 88 Y N 3.600 123.908 120.300 0.013 0.000 2.062 88 Y HA -0.342 4.209 4.550 0.001 0.000 0.276 88 Y C 1.951 177.854 175.900 0.005 0.000 1.189 88 Y CA 2.173 60.283 58.100 0.017 0.000 1.130 88 Y CB -0.593 37.889 38.460 0.035 0.000 0.959 88 Y HN 0.370 nan 8.280 nan 0.000 0.499 89 E N -0.546 119.586 120.200 -0.113 0.000 2.209 89 E HA -0.152 4.198 4.350 0.001 0.000 0.196 89 E C 2.199 178.646 176.600 -0.254 0.000 0.993 89 E CA 1.447 57.723 56.400 -0.207 0.000 0.819 89 E CB -0.300 29.384 29.700 -0.026 0.000 0.745 89 E HN 0.435 nan 8.360 nan 0.000 0.477 90 V N 0.531 120.330 119.914 -0.192 0.000 2.379 90 V HA -0.204 3.917 4.120 0.001 0.000 0.245 90 V C 2.065 178.031 176.094 -0.214 0.000 1.044 90 V CA 1.720 63.899 62.300 -0.201 0.000 1.036 90 V CB -0.391 31.355 31.823 -0.128 0.000 0.664 90 V HN 0.216 nan 8.190 nan 0.000 0.453 91 R N 0.146 120.533 120.500 -0.188 0.000 2.105 91 R HA -0.183 4.157 4.340 0.001 0.000 0.239 91 R C 2.455 178.627 176.300 -0.213 0.000 1.135 91 R CA 1.456 57.460 56.100 -0.160 0.000 0.967 91 R CB -0.391 29.848 30.300 -0.101 0.000 0.861 91 R HN 0.281 nan 8.270 nan 0.000 0.442 92 R N 1.206 121.498 120.500 -0.346 0.000 2.119 92 R HA 0.045 4.386 4.340 0.001 0.000 0.222 92 R C 1.996 178.188 176.300 -0.179 0.000 1.088 92 R CA 1.413 57.329 56.100 -0.307 0.000 0.984 92 R CB -0.520 29.469 30.300 -0.519 0.000 0.884 92 R HN 0.217 nan 8.270 nan 0.000 0.447 93 A N 0.536 123.179 122.820 -0.294 0.000 1.877 93 A HA -0.211 4.110 4.320 0.001 0.000 0.216 93 A C 2.002 179.410 177.584 -0.293 0.000 1.186 93 A CA 1.632 53.374 52.037 -0.490 0.000 0.620 93 A CB -0.479 18.011 19.000 -0.852 0.000 0.822 93 A HN 0.524 nan 8.150 nan 0.000 0.443 94 Q N -0.932 118.693 119.800 -0.291 0.000 2.083 94 Q HA -0.184 4.157 4.340 0.001 0.000 0.198 94 Q C 2.015 177.757 176.000 -0.430 0.000 0.969 94 Q CA 1.330 56.893 55.803 -0.400 0.000 0.838 94 Q CB -0.246 28.281 28.738 -0.351 0.000 0.900 94 Q HN 0.790 nan 8.270 nan 0.000 0.436 95 E N 0.841 120.952 120.200 -0.148 0.000 2.136 95 E HA -0.224 4.127 4.350 0.001 0.000 0.202 95 E C 1.805 178.449 176.600 0.074 0.000 1.019 95 E CA 1.292 57.707 56.400 0.024 0.000 0.819 95 E CB -0.019 29.709 29.700 0.047 0.000 0.739 95 E HN 0.345 nan 8.360 nan 0.000 0.458 96 I N 0.127 120.767 120.570 0.116 0.000 2.339 96 I HA -0.178 3.992 4.170 0.001 0.000 0.245 96 I C 2.297 178.586 176.117 0.285 0.000 1.096 96 I CA 0.536 61.989 61.300 0.256 0.000 1.408 96 I CB -0.274 37.930 38.000 0.341 0.000 1.092 96 I HN 0.134 nan 8.210 nan 0.000 0.423 97 N N 1.185 120.029 118.700 0.241 0.000 2.061 97 N HA -0.257 4.484 4.740 0.001 0.000 0.193 97 N C 1.840 177.436 175.510 0.145 0.000 1.030 97 N CA 1.972 55.138 53.050 0.192 0.000 0.856 97 N CB -0.317 38.212 38.487 0.070 0.000 1.023 97 N HN 0.437 nan 8.380 nan 0.000 0.424 98 H N -0.822 118.308 119.070 0.101 0.000 2.387 98 H HA 0.026 4.582 4.556 0.001 0.000 0.299 98 H C 1.842 177.160 175.328 -0.016 0.000 1.090 98 H CA 1.121 57.193 56.048 0.039 0.000 1.332 98 H CB 0.144 29.917 29.762 0.019 0.000 1.386 98 H HN 0.187 nan 8.280 nan 0.000 0.516 99 L N -0.871 120.372 121.223 0.035 0.000 2.162 99 L HA -0.046 4.295 4.340 0.001 0.000 0.205 99 L C 1.007 177.615 176.870 -0.437 0.000 1.086 99 L CA 0.835 55.506 54.840 -0.281 0.000 0.778 99 L CB 0.090 41.809 42.059 -0.566 0.000 0.928 99 L HN 0.243 nan 8.230 nan 0.000 0.446 100 F N -1.095 118.859 119.950 0.008 0.000 2.682 100 F HA 0.308 4.836 4.527 0.001 0.000 0.308 100 F C 1.448 177.332 175.800 0.140 0.000 1.093 100 F CA -0.043 57.946 58.000 -0.019 0.000 1.244 100 F CB 0.285 39.175 39.000 -0.183 0.000 1.052 100 F HN -0.095 nan 8.300 nan 0.000 0.573 101 G N 0.161 109.114 108.800 0.254 0.000 3.414 101 G HA2 0.337 4.298 3.960 0.001 0.000 0.189 101 G HA3 0.337 4.298 3.960 0.001 0.000 0.189 101 G C -2.450 172.540 174.900 0.149 0.000 1.329 101 G CA -0.684 44.533 45.100 0.195 0.000 0.851 101 G HN -0.238 nan 8.290 nan 0.000 0.671 102 P HA 0.172 nan 4.420 nan 0.000 0.272 102 P C -0.541 176.819 177.300 0.100 0.000 1.223 102 P CA -0.152 63.027 63.100 0.132 0.000 0.784 102 P CB 0.987 32.763 31.700 0.125 0.000 0.923 103 K N 1.506 121.968 120.400 0.104 0.000 2.414 103 K HA -0.047 4.274 4.320 0.001 0.000 0.272 103 K C 0.247 176.874 176.600 0.045 0.000 0.993 103 K CA 0.277 56.608 56.287 0.074 0.000 0.964 103 K CB -0.211 32.348 32.500 0.098 0.000 0.925 103 K HN 0.461 nan 8.250 nan 0.000 0.487 104 D N 0.492 120.902 120.400 0.015 0.000 3.068 104 D HA -0.157 4.483 4.640 0.001 0.000 0.218 104 D C -0.802 175.497 176.300 -0.002 0.000 1.145 104 D CA 1.244 55.244 54.000 -0.000 0.000 0.896 104 D CB -1.012 39.793 40.800 0.009 0.000 1.105 104 D HN 0.477 nan 8.370 nan 0.000 0.423 105 S N -0.990 114.710 115.700 0.001 0.000 2.751 105 S HA 0.466 4.937 4.470 0.001 0.000 0.310 105 S C 0.895 175.487 174.600 -0.014 0.000 1.128 105 S CA -0.477 57.724 58.200 0.002 0.000 0.931 105 S CB 1.886 65.100 63.200 0.023 0.000 1.177 105 S HN -0.053 nan 8.310 nan 0.000 0.530 106 E N 0.640 120.832 120.200 -0.014 0.000 2.340 106 E HA 0.059 4.410 4.350 0.001 0.000 0.194 106 E C 0.513 177.100 176.600 -0.021 0.000 0.996 106 E CA 0.365 56.750 56.400 -0.026 0.000 0.869 106 E CB -0.132 29.553 29.700 -0.025 0.000 0.835 106 E HN 0.620 nan 8.360 nan 0.000 0.493 107 D N 1.604 122.001 120.400 -0.005 0.000 2.312 107 D HA -0.062 4.578 4.640 0.001 0.000 0.211 107 D C 1.006 177.320 176.300 0.023 0.000 0.964 107 D CA 0.364 54.364 54.000 -0.001 0.000 0.877 107 D CB 0.015 40.822 40.800 0.012 0.000 0.924 107 D HN 0.051 nan 8.370 nan 0.000 0.515 108 S N -0.016 115.712 115.700 0.047 0.000 2.584 108 S HA 0.010 4.481 4.470 0.001 0.000 0.270 108 S C 0.231 174.905 174.600 0.123 0.000 1.346 108 S CA -0.703 57.569 58.200 0.120 0.000 1.018 108 S CB 0.546 63.798 63.200 0.087 0.000 0.899 108 S HN -0.001 nan 8.310 nan 0.000 0.542 109 Y N 1.412 121.732 120.300 0.033 0.000 2.607 109 Y HA 0.013 4.564 4.550 0.001 0.000 0.348 109 Y C 1.666 177.547 175.900 -0.032 0.000 1.261 109 Y CA 0.448 58.565 58.100 0.027 0.000 1.480 109 Y CB 0.312 38.816 38.460 0.073 0.000 1.358 109 Y HN 0.733 nan 8.280 nan 0.000 0.630 110 D N 1.279 121.720 120.400 0.068 0.000 2.162 110 D HA 0.052 4.693 4.640 0.001 0.000 0.205 110 D C -0.005 176.337 176.300 0.070 0.000 0.964 110 D CA 1.451 55.470 54.000 0.033 0.000 0.847 110 D CB 0.413 41.237 40.800 0.041 0.000 0.988 110 D HN 0.315 nan 8.370 nan 0.000 0.480 111 I N 0.977 121.580 120.570 0.055 0.000 2.534 111 I HA 0.285 4.456 4.170 0.001 0.000 0.288 111 I C -0.850 175.134 176.117 -0.222 0.000 1.077 111 I CA -0.471 60.773 61.300 -0.093 0.000 1.051 111 I CB 2.895 40.812 38.000 -0.137 0.000 1.234 111 I HN -0.294 nan 8.210 nan 0.000 0.425 112 I N 5.730 126.067 120.570 -0.388 0.000 2.389 112 I HA 0.381 4.551 4.170 0.001 0.000 0.288 112 I C -1.015 174.768 176.117 -0.557 0.000 0.999 112 I CA -0.515 60.453 61.300 -0.553 0.000 1.129 112 I CB 1.455 39.016 38.000 -0.731 0.000 1.288 112 I HN 0.307 nan 8.210 nan 0.000 0.444 113 F N 3.934 123.763 119.950 -0.202 0.000 2.405 113 F HA 0.273 4.800 4.527 0.001 0.000 0.355 113 F C 0.392 176.147 175.800 -0.075 0.000 1.121 113 F CA -0.484 57.477 58.000 -0.066 0.000 1.112 113 F CB 0.698 39.704 39.000 0.011 0.000 1.126 113 F HN 0.343 nan 8.300 nan 0.000 0.481 114 D N 4.592 125.109 120.400 0.195 0.000 2.392 114 D HA 0.327 4.968 4.640 0.001 0.000 0.228 114 D C -0.722 175.684 176.300 0.175 0.000 1.074 114 D CA -0.284 53.828 54.000 0.187 0.000 0.838 114 D CB 0.766 41.727 40.800 0.268 0.000 1.067 114 D HN 0.363 nan 8.370 nan 0.000 0.511 115 L N 4.674 125.922 121.223 0.042 0.000 2.319 115 L HA 0.346 4.687 4.340 0.001 0.000 0.280 115 L C 0.447 177.170 176.870 -0.245 0.000 1.099 115 L CA -0.298 54.555 54.840 0.020 0.000 0.828 115 L CB 0.643 42.755 42.059 0.088 0.000 1.150 115 L HN 0.330 nan 8.230 nan 0.000 0.442 116 H N 2.267 121.463 119.070 0.210 0.000 2.865 116 H HA 0.465 5.022 4.556 0.001 0.000 0.372 116 H C -1.031 174.413 175.328 0.192 0.000 1.173 116 H CA -0.839 55.345 56.048 0.227 0.000 1.147 116 H CB 2.304 32.239 29.762 0.289 0.000 1.805 116 H HN 0.557 nan 8.280 nan 0.000 0.553 117 N N -0.510 118.370 118.700 0.300 0.000 2.292 117 N HA 0.380 5.120 4.740 0.001 0.000 0.303 117 N C -0.828 174.798 175.510 0.193 0.000 1.140 117 N CA -0.468 52.703 53.050 0.203 0.000 0.788 117 N CB 2.680 41.242 38.487 0.125 0.000 1.361 117 N HN 0.405 nan 8.380 nan 0.000 0.489 118 T N -1.551 113.101 114.554 0.163 0.000 2.906 118 T HA 0.293 4.644 4.350 0.001 0.000 0.295 118 T C 0.967 175.711 174.700 0.073 0.000 1.061 118 T CA -0.555 61.626 62.100 0.135 0.000 1.000 118 T CB 1.178 70.218 68.868 0.286 0.000 1.103 118 T HN 0.631 nan 8.240 nan 0.000 0.486 119 T N 0.562 115.135 114.554 0.032 0.000 3.023 119 T HA 0.143 4.494 4.350 0.001 0.000 0.266 119 T C 0.962 175.682 174.700 0.032 0.000 1.093 119 T CA 0.240 62.353 62.100 0.021 0.000 1.129 119 T CB -0.241 68.629 68.868 0.003 0.000 0.899 119 T HN 0.476 nan 8.240 nan 0.000 0.491 120 S N 3.029 118.760 115.700 0.051 0.000 2.579 120 S HA 0.196 4.667 4.470 0.001 0.000 0.275 120 S C 0.315 174.903 174.600 -0.021 0.000 1.345 120 S CA -0.624 57.582 58.200 0.009 0.000 1.031 120 S CB 0.257 63.456 63.200 -0.000 0.000 0.892 120 S HN 0.516 nan 8.310 nan 0.000 0.529 121 N N 1.307 119.971 118.700 -0.061 0.000 3.050 121 N HA 0.173 4.914 4.740 0.001 0.000 0.289 121 N C 0.329 175.822 175.510 -0.028 0.000 1.209 121 N CA 0.082 53.113 53.050 -0.033 0.000 1.154 121 N CB -0.472 37.993 38.487 -0.037 0.000 1.444 121 N HN 0.579 nan 8.380 nan 0.000 0.529 122 M N -0.029 119.585 119.600 0.025 0.000 2.421 122 M HA 0.247 4.727 4.480 0.001 0.000 0.258 122 M C 1.212 177.733 176.300 0.368 0.000 1.122 122 M CA 0.161 55.566 55.300 0.175 0.000 1.078 122 M CB 0.064 32.660 32.600 -0.005 0.000 1.380 122 M HN 0.450 nan 8.290 nan 0.000 0.499 123 G N 0.979 109.900 108.800 0.202 0.000 2.601 123 G HA2 -0.262 3.699 3.960 0.001 0.000 0.252 123 G HA3 -0.262 3.699 3.960 0.001 0.000 0.252 123 G C -0.389 174.596 174.900 0.142 0.000 1.294 123 G CA -0.530 44.666 45.100 0.160 0.000 0.912 123 G HN 0.467 nan 8.290 nan 0.000 0.574 124 C N 0.575 119.918 119.300 0.072 0.000 2.627 124 C HA 0.636 5.097 4.460 0.001 0.000 0.404 124 C C 1.103 176.109 174.990 0.027 0.000 1.340 124 C CA 0.835 59.870 59.018 0.028 0.000 1.758 124 C CB -0.470 27.244 27.740 -0.044 0.000 2.501 124 C HN 1.100 nan 8.230 nan 0.000 0.588 125 T N 4.480 119.076 114.554 0.070 0.000 2.916 125 T HA 0.660 5.011 4.350 0.001 0.000 0.298 125 T C -1.069 173.654 174.700 0.038 0.000 1.031 125 T CA -0.550 61.602 62.100 0.086 0.000 0.993 125 T CB 0.539 69.570 68.868 0.272 0.000 1.045 125 T HN 0.524 nan 8.240 nan 0.000 0.454 126 L N 4.757 125.940 121.223 -0.067 0.000 2.322 126 L HA 0.638 4.979 4.340 0.001 0.000 0.281 126 L C -0.456 176.437 176.870 0.039 0.000 1.014 126 L CA -0.983 53.721 54.840 -0.227 0.000 0.815 126 L CB 1.748 43.243 42.059 -0.939 0.000 1.247 126 L HN 0.604 nan 8.230 nan 0.000 0.421 127 I N 4.072 124.747 120.570 0.175 0.000 2.321 127 I HA 0.297 4.467 4.170 0.001 0.000 0.291 127 I C -0.657 175.680 176.117 0.366 0.000 0.998 127 I CA -0.410 61.065 61.300 0.292 0.000 1.227 127 I CB 1.673 39.851 38.000 0.296 0.000 1.368 127 I HN 0.331 nan 8.210 nan 0.000 0.466 128 L N 6.776 128.203 121.223 0.341 0.000 2.305 128 L HA 0.390 4.730 4.340 0.001 0.000 0.284 128 L C 0.587 177.498 176.870 0.067 0.000 1.013 128 L CA 0.367 55.374 54.840 0.278 0.000 0.819 128 L CB 1.191 43.427 42.059 0.295 0.000 1.227 128 L HN 0.580 nan 8.230 nan 0.000 0.417 129 E N 2.048 122.258 120.200 0.017 0.000 2.472 129 E HA 0.101 4.451 4.350 0.001 0.000 0.196 129 E C -0.625 175.949 176.600 -0.043 0.000 1.033 129 E CA 0.198 56.572 56.400 -0.043 0.000 0.886 129 E CB 0.574 30.241 29.700 -0.056 0.000 0.944 129 E HN 0.512 nan 8.360 nan 0.000 0.492 130 D N -0.483 119.896 120.400 -0.035 0.000 2.613 130 D HA 0.064 4.705 4.640 0.001 0.000 0.230 130 D C 0.388 176.669 176.300 -0.033 0.000 1.365 130 D CA -0.141 53.841 54.000 -0.031 0.000 0.976 130 D CB 1.505 42.289 40.800 -0.026 0.000 1.415 130 D HN -0.149 nan 8.370 nan 0.000 0.589 131 S N 2.956 118.645 115.700 -0.020 0.000 2.447 131 S HA -0.099 4.372 4.470 0.001 0.000 0.233 131 S C 1.609 176.196 174.600 -0.021 0.000 1.006 131 S CA 0.600 58.790 58.200 -0.017 0.000 0.957 131 S CB 0.195 63.394 63.200 -0.003 0.000 0.773 131 S HN 0.459 nan 8.310 nan 0.000 0.507 132 R N 1.435 121.926 120.500 -0.015 0.000 2.276 132 R HA 0.209 4.550 4.340 0.001 0.000 0.196 132 R C 0.415 176.715 176.300 0.000 0.000 0.961 132 R CA -0.037 56.059 56.100 -0.007 0.000 1.024 132 R CB -0.046 30.253 30.300 -0.001 0.000 0.940 132 R HN 0.238 nan 8.270 nan 0.000 0.480 133 N N 1.504 120.201 118.700 -0.006 0.000 2.399 133 N HA -0.023 4.718 4.740 0.001 0.000 0.259 133 N C -0.062 175.445 175.510 -0.006 0.000 1.160 133 N CA 0.196 53.261 53.050 0.026 0.000 0.946 133 N CB 0.478 38.996 38.487 0.052 0.000 1.156 133 N HN 0.087 nan 8.380 nan 0.000 0.489 134 N N 2.708 121.427 118.700 0.032 0.000 2.309 134 N HA -0.152 4.589 4.740 0.001 0.000 0.182 134 N C 1.188 176.688 175.510 -0.017 0.000 1.018 134 N CA 0.640 53.696 53.050 0.010 0.000 0.876 134 N CB -0.194 38.324 38.487 0.052 0.000 0.972 134 N HN 0.573 nan 8.380 nan 0.000 0.434 135 F N 1.618 121.466 119.950 -0.170 0.000 2.163 135 F HA 0.040 4.567 4.527 0.001 0.000 0.297 135 F C 2.105 177.655 175.800 -0.416 0.000 1.094 135 F CA 0.821 58.624 58.000 -0.327 0.000 1.290 135 F CB -0.175 38.444 39.000 -0.635 0.000 1.017 135 F HN -0.100 nan 8.300 nan 0.000 0.483 136 L N -0.069 120.962 121.223 -0.319 0.000 2.056 136 L HA -0.214 4.127 4.340 0.001 0.000 0.207 136 L C 2.411 178.818 176.870 -0.772 0.000 1.078 136 L CA 1.257 55.736 54.840 -0.602 0.000 0.749 136 L CB -0.651 41.104 42.059 -0.507 0.000 0.901 136 L HN 0.188 nan 8.230 nan 0.000 0.433 137 I N -0.729 119.562 120.570 -0.465 0.000 2.286 137 I HA -0.281 3.890 4.170 0.001 0.000 0.248 137 I C 2.677 178.641 176.117 -0.256 0.000 1.115 137 I CA 1.070 62.185 61.300 -0.309 0.000 1.392 137 I CB -0.302 37.600 38.000 -0.163 0.000 1.065 137 I HN 0.381 nan 8.210 nan 0.000 0.418 138 Q N 0.154 119.749 119.800 -0.342 0.000 2.083 138 Q HA -0.200 4.140 4.340 0.001 0.000 0.198 138 Q C 2.247 177.849 176.000 -0.663 0.000 0.969 138 Q CA 1.648 57.251 55.803 -0.334 0.000 0.838 138 Q CB -0.349 28.229 28.738 -0.267 0.000 0.900 138 Q HN 0.582 nan 8.270 nan 0.000 0.436 139 M N -0.208 118.653 119.600 -1.232 0.000 2.080 139 M HA -0.170 4.310 4.480 0.001 0.000 0.260 139 M C 1.516 177.571 176.300 -0.409 0.000 1.068 139 M CA 1.633 55.963 55.300 -1.617 0.000 1.109 139 M CB -0.168 31.636 32.600 -1.328 0.000 1.342 139 M HN -0.029 nan 8.290 nan 0.000 0.405 140 F N -0.002 119.708 119.950 -0.401 0.000 2.186 140 F HA -0.104 4.423 4.527 0.001 0.000 0.299 140 F C 2.544 178.258 175.800 -0.144 0.000 1.090 140 F CA 1.687 59.570 58.000 -0.196 0.000 1.307 140 F CB -1.741 37.191 39.000 -0.114 0.000 1.019 140 F HN 0.466 nan 8.300 nan 0.000 0.489 141 H N -1.312 117.753 119.070 -0.008 0.000 2.353 141 H HA -0.247 4.309 4.556 0.001 0.000 0.300 141 H C 2.270 177.587 175.328 -0.018 0.000 1.090 141 H CA 2.061 58.096 56.048 -0.022 0.000 1.327 141 H CB -0.679 29.072 29.762 -0.019 0.000 1.383 141 H HN 0.184 nan 8.280 nan 0.000 0.508 142 Y N 0.580 120.793 120.300 -0.145 0.000 2.128 142 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 142 Y C 2.247 178.048 175.900 -0.165 0.000 1.154 142 Y CA 2.165 60.199 58.100 -0.109 0.000 1.149 142 Y CB -0.375 38.100 38.460 0.025 0.000 0.976 142 Y HN 0.277 nan 8.280 nan 0.000 0.505 143 I N -0.097 120.416 120.570 -0.094 0.000 2.163 143 I HA -0.328 3.843 4.170 0.001 0.000 0.240 143 I C 2.364 178.286 176.117 -0.326 0.000 1.081 143 I CA 1.587 62.778 61.300 -0.183 0.000 1.353 143 I CB -0.496 37.449 38.000 -0.090 0.000 1.054 143 I HN 0.117 nan 8.210 nan 0.000 0.407 144 K N 0.464 120.690 120.400 -0.291 0.000 2.015 144 K HA -0.210 4.110 4.320 0.001 0.000 0.216 144 K C 2.109 178.487 176.600 -0.370 0.000 1.052 144 K CA 2.362 58.458 56.287 -0.318 0.000 0.937 144 K CB -0.548 31.790 32.500 -0.270 0.000 0.719 144 K HN 0.327 nan 8.250 nan 0.000 0.446 145 T N 0.693 114.985 114.554 -0.437 0.000 2.788 145 T HA -0.099 4.251 4.350 0.001 0.000 0.268 145 T C 2.108 176.558 174.700 -0.417 0.000 1.044 145 T CA 1.512 63.358 62.100 -0.423 0.000 1.139 145 T CB -0.170 68.384 68.868 -0.524 0.000 0.867 145 T HN 0.157 nan 8.240 nan 0.000 0.454 146 S N 1.365 116.722 115.700 -0.571 0.000 2.368 146 S HA 0.060 4.530 4.470 0.001 0.000 0.225 146 S C 2.019 176.278 174.600 -0.568 0.000 1.030 146 S CA 0.813 58.617 58.200 -0.660 0.000 0.999 146 S CB -0.436 62.111 63.200 -1.088 0.000 0.844 146 S HN 0.345 nan 8.310 nan 0.000 0.459 147 L N 1.339 122.245 121.223 -0.528 0.000 2.141 147 L HA 0.028 4.368 4.340 0.001 0.000 0.209 147 L C 1.350 178.081 176.870 -0.231 0.000 1.094 147 L CA 0.101 54.734 54.840 -0.345 0.000 0.763 147 L CB -0.753 41.134 42.059 -0.286 0.000 0.908 147 L HN 0.228 nan 8.230 nan 0.000 0.437 148 A N 0.663 123.337 122.820 -0.243 0.000 2.609 148 A HA 0.001 4.321 4.320 0.001 0.000 0.232 148 A C -1.305 176.199 177.584 -0.133 0.000 1.041 148 A CA -0.516 51.410 52.037 -0.185 0.000 0.753 148 A CB -0.395 18.493 19.000 -0.186 0.000 0.966 148 A HN 0.152 nan 8.150 nan 0.000 0.510 149 P HA 0.095 nan 4.420 nan 0.000 0.245 149 P C 0.313 177.547 177.300 -0.110 0.000 1.206 149 P CA -0.149 62.890 63.100 -0.101 0.000 0.781 149 P CB -0.075 31.584 31.700 -0.068 0.000 0.994 150 L N 2.409 123.569 121.223 -0.105 0.000 2.700 150 L HA 0.071 4.411 4.340 0.001 0.000 0.272 150 L C -2.162 174.608 176.870 -0.166 0.000 1.176 150 L CA -1.223 53.554 54.840 -0.105 0.000 0.961 150 L CB -0.354 41.654 42.059 -0.084 0.000 1.249 150 L HN -0.064 nan 8.230 nan 0.000 0.487 151 P HA 0.145 nan 4.420 nan 0.000 0.272 151 P C -1.256 175.782 177.300 -0.437 0.000 1.223 151 P CA -0.520 62.378 63.100 -0.337 0.000 0.784 151 P CB 0.963 32.513 31.700 -0.250 0.000 0.923 152 C N 4.009 122.875 119.300 -0.722 0.000 2.871 152 C HA 0.608 5.069 4.460 0.001 0.000 0.378 152 C C -1.599 172.910 174.990 -0.803 0.000 1.052 152 C CA -0.426 58.241 59.018 -0.585 0.000 1.250 152 C CB -0.759 26.762 27.740 -0.366 0.000 1.689 152 C HN 0.549 nan 8.230 nan 0.000 0.506 153 Y N 3.242 123.251 120.300 -0.485 0.000 2.598 153 Y HA 0.770 5.321 4.550 0.001 0.000 0.340 153 Y C 0.103 175.779 175.900 -0.373 0.000 1.038 153 Y CA -0.967 56.739 58.100 -0.658 0.000 1.100 153 Y CB 1.791 39.189 38.460 -1.769 0.000 1.281 153 Y HN 0.461 nan 8.280 nan 0.000 0.488 154 V N 1.914 121.836 119.914 0.013 0.000 2.444 154 V HA 0.219 4.340 4.120 0.001 0.000 0.294 154 V C -1.405 174.943 176.094 0.423 0.000 1.022 154 V CA -0.936 61.473 62.300 0.182 0.000 0.850 154 V CB 1.264 33.226 31.823 0.233 0.000 0.992 154 V HN 0.574 nan 8.190 nan 0.000 0.426 155 Y N 5.914 126.400 120.300 0.310 0.000 2.330 155 Y HA 0.738 5.289 4.550 0.001 0.000 0.336 155 Y C -0.762 175.315 175.900 0.295 0.000 1.036 155 Y CA -1.584 56.739 58.100 0.371 0.000 1.125 155 Y CB 1.684 40.363 38.460 0.364 0.000 1.194 155 Y HN 0.588 nan 8.280 nan 0.000 0.469 156 L N 7.460 128.777 121.223 0.157 0.000 2.322 156 L HA 0.600 4.940 4.340 0.001 0.000 0.281 156 L C -1.387 175.371 176.870 -0.187 0.000 1.014 156 L CA -0.491 54.346 54.840 -0.004 0.000 0.815 156 L CB 1.099 43.221 42.059 0.103 0.000 1.247 156 L HN 0.536 nan 8.230 nan 0.000 0.421 157 I N 4.744 125.199 120.570 -0.192 0.000 2.778 157 I HA 0.424 4.594 4.170 0.001 0.000 0.285 157 I C -0.397 175.676 176.117 -0.073 0.000 1.236 157 I CA -0.257 60.938 61.300 -0.175 0.000 1.089 157 I CB 0.550 38.367 38.000 -0.305 0.000 1.601 157 I HN 0.547 nan 8.210 nan 0.000 0.573 158 E N 3.585 123.787 120.200 0.003 0.000 2.212 158 E HA 0.341 4.692 4.350 0.001 0.000 0.268 158 E C -0.562 176.134 176.600 0.159 0.000 0.902 158 E CA -0.835 55.595 56.400 0.051 0.000 0.779 158 E CB 0.969 30.680 29.700 0.019 0.000 1.172 158 E HN 0.418 nan 8.360 nan 0.000 0.409 159 H N 2.697 121.769 119.070 0.004 0.000 3.113 159 H HA -0.210 4.347 4.556 0.001 0.000 0.307 159 H C -1.626 173.696 175.328 -0.009 0.000 0.998 159 H CA 1.751 57.801 56.048 0.003 0.000 1.255 159 H CB -0.696 29.075 29.762 0.014 0.000 1.097 159 H HN 0.640 nan 8.280 nan 0.000 0.632 160 P HA -0.356 nan 4.420 nan 0.000 0.252 160 P C 1.063 178.411 177.300 0.080 0.000 0.703 160 P CA 3.030 66.130 63.100 0.000 0.000 1.089 160 P CB -0.998 30.604 31.700 -0.164 0.000 0.715 161 S N -3.057 112.761 115.700 0.197 0.000 2.502 161 S HA 0.133 4.603 4.470 0.001 0.000 0.228 161 S C 1.303 175.990 174.600 0.144 0.000 1.061 161 S CA 0.403 58.706 58.200 0.172 0.000 0.935 161 S CB -0.072 63.245 63.200 0.195 0.000 0.809 161 S HN 0.007 nan 8.310 nan 0.000 0.510 162 L N 1.634 122.958 121.223 0.168 0.000 2.628 162 L HA 0.370 4.711 4.340 0.001 0.000 0.229 162 L C 0.559 177.478 176.870 0.082 0.000 1.137 162 L CA 0.431 55.295 54.840 0.039 0.000 0.909 162 L CB -0.782 41.150 42.059 -0.211 0.000 1.137 162 L HN 0.134 nan 8.230 nan 0.000 0.470 163 K N 0.805 121.245 120.400 0.065 0.000 2.258 163 K HA 0.245 4.566 4.320 0.001 0.000 0.284 163 K C -0.882 175.725 176.600 0.013 0.000 1.051 163 K CA -0.519 55.742 56.287 -0.045 0.000 0.923 163 K CB 0.622 33.081 32.500 -0.069 0.000 1.046 163 K HN 0.065 nan 8.250 nan 0.000 0.474 164 Y N 0.972 121.282 120.300 0.017 0.000 2.376 164 Y HA 0.560 5.111 4.550 0.001 0.000 0.325 164 Y C -0.177 175.758 175.900 0.058 0.000 1.199 164 Y CA -1.461 56.658 58.100 0.031 0.000 1.206 164 Y CB 1.006 39.480 38.460 0.023 0.000 1.229 164 Y HN 0.450 nan 8.280 nan 0.000 0.480 165 A N 2.832 125.778 122.820 0.211 0.000 2.415 165 A HA 0.443 4.764 4.320 0.001 0.000 0.309 165 A C 0.352 178.108 177.584 0.286 0.000 1.356 165 A CA -0.286 51.862 52.037 0.185 0.000 0.998 165 A CB -1.208 17.899 19.000 0.178 0.000 1.145 165 A HN 0.850 nan 8.150 nan 0.000 0.545 166 T N -0.264 114.406 114.554 0.193 0.000 2.881 166 T HA 0.365 4.715 4.350 0.001 0.000 0.278 166 T C 1.347 176.013 174.700 -0.055 0.000 0.982 166 T CA 0.253 62.468 62.100 0.192 0.000 0.989 166 T CB 0.702 69.655 68.868 0.142 0.000 1.058 166 T HN 0.372 nan 8.240 nan 0.000 0.529 167 T N 0.901 115.357 114.554 -0.163 0.000 2.746 167 T HA -0.105 4.245 4.350 0.001 0.000 0.267 167 T C 2.002 176.442 174.700 -0.432 0.000 1.039 167 T CA 1.251 62.934 62.100 -0.695 0.000 1.142 167 T CB -0.235 68.550 68.868 -0.138 0.000 0.866 167 T HN 0.725 nan 8.240 nan 0.000 0.444 168 R N 2.040 122.442 120.500 -0.164 0.000 2.313 168 R HA 0.113 4.454 4.340 0.001 0.000 0.199 168 R C 1.913 178.113 176.300 -0.167 0.000 0.958 168 R CA 1.048 57.026 56.100 -0.203 0.000 1.047 168 R CB -0.839 29.375 30.300 -0.142 0.000 0.955 168 R HN 0.485 nan 8.270 nan 0.000 0.481 169 S N 0.465 116.081 115.700 -0.139 0.000 2.515 169 S HA 0.010 4.481 4.470 0.001 0.000 0.231 169 S C 1.947 176.502 174.600 -0.075 0.000 0.987 169 S CA 0.138 58.288 58.200 -0.083 0.000 0.936 169 S CB -0.471 62.709 63.200 -0.032 0.000 0.766 169 S HN 0.315 nan 8.310 nan 0.000 0.528 170 I N 1.828 122.331 120.570 -0.110 0.000 2.335 170 I HA -0.112 4.058 4.170 0.001 0.000 0.251 170 I C 1.780 177.882 176.117 -0.026 0.000 1.129 170 I CA 0.779 62.058 61.300 -0.036 0.000 1.402 170 I CB -0.619 37.364 38.000 -0.029 0.000 1.069 170 I HN 0.434 nan 8.210 nan 0.000 0.424 171 A N 0.301 123.074 122.820 -0.079 0.000 2.272 171 A HA 0.180 4.500 4.320 0.001 0.000 0.275 171 A C 1.281 178.785 177.584 -0.134 0.000 1.096 171 A CA -0.369 51.625 52.037 -0.073 0.000 0.822 171 A CB 0.468 19.406 19.000 -0.102 0.000 1.088 171 A HN 0.111 nan 8.150 nan 0.000 0.495 172 K N -0.815 119.461 120.400 -0.207 0.000 2.026 172 K HA -0.103 4.218 4.320 0.001 0.000 0.208 172 K C -0.640 175.616 176.600 -0.572 0.000 1.048 172 K CA 1.603 57.622 56.287 -0.446 0.000 0.929 172 K CB -0.223 31.898 32.500 -0.632 0.000 0.713 172 K HN 0.637 nan 8.250 nan 0.000 0.439 173 Y N 0.858 121.086 120.300 -0.120 0.000 2.721 173 Y HA 0.277 4.828 4.550 0.001 0.000 0.328 173 Y C -2.504 173.304 175.900 -0.152 0.000 1.003 173 Y CA -3.518 54.511 58.100 -0.118 0.000 1.275 173 Y CB 0.679 39.079 38.460 -0.100 0.000 1.097 173 Y HN -0.023 nan 8.280 nan 0.000 0.514 174 P HA 0.243 nan 4.420 nan 0.000 0.286 174 P C -0.785 176.527 177.300 0.019 0.000 1.269 174 P CA -0.240 62.828 63.100 -0.053 0.000 0.787 174 P CB 1.526 33.199 31.700 -0.044 0.000 0.920 175 V N 3.558 123.469 119.914 -0.004 0.000 2.443 175 V HA 0.581 4.701 4.120 0.001 0.000 0.293 175 V C 0.644 176.890 176.094 0.252 0.000 1.021 175 V CA -0.653 61.765 62.300 0.197 0.000 0.848 175 V CB 1.789 33.750 31.823 0.230 0.000 0.998 175 V HN 0.684 nan 8.190 nan 0.000 0.424 176 G N 4.832 113.804 108.800 0.286 0.000 2.325 176 G HA2 0.662 4.623 3.960 0.001 0.000 0.298 176 G HA3 0.662 4.623 3.960 0.001 0.000 0.298 176 G C -0.617 174.455 174.900 0.287 0.000 1.134 176 G CA -0.361 44.930 45.100 0.318 0.000 0.876 176 G HN 0.640 nan 8.290 nan 0.000 0.452 177 I N 1.776 122.534 120.570 0.313 0.000 2.330 177 I HA 0.301 4.471 4.170 0.001 0.000 0.289 177 I C -0.151 176.133 176.117 0.278 0.000 1.001 177 I CA -0.423 61.012 61.300 0.224 0.000 1.193 177 I CB 1.836 39.939 38.000 0.171 0.000 1.345 177 I HN 0.487 nan 8.210 nan 0.000 0.461 178 E N 5.798 126.148 120.200 0.250 0.000 2.248 178 E HA 0.677 5.028 4.350 0.001 0.000 0.267 178 E C -1.721 175.000 176.600 0.203 0.000 0.877 178 E CA -0.602 55.971 56.400 0.289 0.000 0.759 178 E CB 2.112 32.031 29.700 0.365 0.000 1.182 178 E HN 0.305 nan 8.360 nan 0.000 0.418 179 V N 2.942 122.967 119.914 0.186 0.000 2.686 179 V HA 0.897 5.018 4.120 0.001 0.000 0.306 179 V C 0.160 176.330 176.094 0.127 0.000 1.065 179 V CA -0.320 62.060 62.300 0.134 0.000 0.894 179 V CB 1.606 33.489 31.823 0.100 0.000 1.004 179 V HN 0.782 nan 8.190 nan 0.000 0.424 180 G N 4.019 112.884 108.800 0.109 0.000 2.682 180 G HA2 0.813 4.773 3.960 0.001 0.000 0.290 180 G HA3 0.813 4.773 3.960 0.001 0.000 0.290 180 G C -3.435 171.503 174.900 0.064 0.000 1.425 180 G CA -1.290 43.860 45.100 0.083 0.000 0.807 180 G HN 0.498 nan 8.290 nan 0.000 0.482 181 P HA 0.369 nan 4.420 nan 0.000 0.288 181 P C -1.133 176.181 177.300 0.023 0.000 1.267 181 P CA -0.273 62.846 63.100 0.031 0.000 0.815 181 P CB 1.997 33.706 31.700 0.015 0.000 0.989 182 Q N 3.367 123.180 119.800 0.022 0.000 2.295 182 Q HA 0.412 4.753 4.340 0.001 0.000 0.268 182 Q C -2.836 173.164 176.000 -0.000 0.000 1.010 182 Q CA -2.113 53.694 55.803 0.007 0.000 0.856 182 Q CB 2.644 31.389 28.738 0.011 0.000 1.349 182 Q HN 0.258 nan 8.270 nan 0.000 0.412 183 P HA 0.009 nan 4.420 nan 0.000 0.272 183 P C -0.926 176.359 177.300 -0.025 0.000 1.223 183 P CA 0.051 63.136 63.100 -0.024 0.000 0.784 183 P CB 0.703 32.383 31.700 -0.033 0.000 0.923 184 Q N 0.182 119.964 119.800 -0.031 0.000 2.428 184 Q HA 0.306 4.647 4.340 0.001 0.000 0.276 184 Q C 1.330 177.310 176.000 -0.033 0.000 1.059 184 Q CA 0.886 56.673 55.803 -0.027 0.000 0.923 184 Q CB -0.344 28.370 28.738 -0.040 0.000 1.283 184 Q HN 0.825 nan 8.270 nan 0.000 0.447 185 G N 0.237 109.022 108.800 -0.026 0.000 2.203 185 G HA2 -0.252 3.708 3.960 0.001 0.000 0.263 185 G HA3 -0.252 3.708 3.960 0.001 0.000 0.263 185 G C -0.231 174.641 174.900 -0.047 0.000 1.012 185 G CA 0.265 45.345 45.100 -0.034 0.000 0.749 185 G HN 0.381 nan 8.290 nan 0.000 0.512 186 V N 0.364 120.247 119.914 -0.051 0.000 2.656 186 V HA 0.606 4.727 4.120 0.001 0.000 0.307 186 V C 0.357 176.397 176.094 -0.090 0.000 1.051 186 V CA -0.876 61.383 62.300 -0.069 0.000 0.893 186 V CB 2.059 33.848 31.823 -0.057 0.000 0.999 186 V HN 0.254 nan 8.190 nan 0.000 0.426 187 L N 5.608 126.747 121.223 -0.140 0.000 2.265 187 L HA 0.567 4.908 4.340 0.001 0.000 0.289 187 L C 0.165 176.939 176.870 -0.160 0.000 1.033 187 L CA -0.256 54.468 54.840 -0.194 0.000 0.814 187 L CB 0.959 42.797 42.059 -0.369 0.000 1.203 187 L HN 0.540 nan 8.230 nan 0.000 0.423 188 R N 2.076 122.507 120.500 -0.116 0.000 2.393 188 R HA 0.459 4.800 4.340 0.001 0.000 0.310 188 R C 0.743 176.994 176.300 -0.081 0.000 0.968 188 R CA -0.316 55.732 56.100 -0.086 0.000 0.867 188 R CB 1.871 32.141 30.300 -0.051 0.000 1.124 188 R HN 0.774 nan 8.270 nan 0.000 0.450 189 A N 2.861 125.637 122.820 -0.075 0.000 1.877 189 A HA -0.242 4.079 4.320 0.001 0.000 0.216 189 A C 1.475 179.041 177.584 -0.029 0.000 1.186 189 A CA 2.026 54.030 52.037 -0.055 0.000 0.620 189 A CB -0.406 18.566 19.000 -0.048 0.000 0.822 189 A HN 0.897 nan 8.150 nan 0.000 0.443 190 D N 0.437 120.824 120.400 -0.022 0.000 2.149 190 D HA -0.188 4.452 4.640 0.001 0.000 0.198 190 D C 1.640 177.940 176.300 0.000 0.000 0.990 190 D CA 1.351 55.346 54.000 -0.008 0.000 0.839 190 D CB -0.569 40.228 40.800 -0.006 0.000 0.948 190 D HN 0.385 nan 8.370 nan 0.000 0.460 191 I N 0.272 120.840 120.570 -0.003 0.000 2.233 191 I HA -0.095 4.075 4.170 0.001 0.000 0.243 191 I C 2.625 178.751 176.117 0.014 0.000 1.093 191 I CA 0.414 61.720 61.300 0.010 0.000 1.380 191 I CB -0.911 37.094 38.000 0.008 0.000 1.067 191 I HN 0.090 nan 8.210 nan 0.000 0.413 192 L N 1.060 122.280 121.223 -0.004 0.000 2.079 192 L HA -0.273 4.067 4.340 0.001 0.000 0.210 192 L C 2.134 179.017 176.870 0.022 0.000 1.081 192 L CA 2.025 56.866 54.840 0.002 0.000 0.752 192 L CB -0.377 41.668 42.059 -0.024 0.000 0.896 192 L HN 0.193 nan 8.230 nan 0.000 0.433 193 D N -1.362 119.048 120.400 0.017 0.000 2.144 193 D HA -0.222 4.418 4.640 0.001 0.000 0.200 193 D C 2.172 178.495 176.300 0.039 0.000 0.978 193 D CA 1.241 55.258 54.000 0.028 0.000 0.833 193 D CB 0.072 40.883 40.800 0.018 0.000 0.961 193 D HN 0.454 nan 8.370 nan 0.000 0.470 194 Q N -0.522 119.298 119.800 0.033 0.000 2.050 194 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 194 Q C 2.232 178.263 176.000 0.051 0.000 0.980 194 Q CA 1.159 56.983 55.803 0.036 0.000 0.840 194 Q CB -0.170 28.586 28.738 0.029 0.000 0.898 194 Q HN 0.404 nan 8.270 nan 0.000 0.424 195 M N 0.809 120.444 119.600 0.059 0.000 2.117 195 M HA -0.181 4.300 4.480 0.001 0.000 0.262 195 M C 2.194 178.555 176.300 0.101 0.000 1.065 195 M CA 1.533 56.880 55.300 0.078 0.000 1.114 195 M CB -0.033 32.618 32.600 0.085 0.000 1.361 195 M HN 0.081 nan 8.290 nan 0.000 0.408 196 R N -0.299 120.269 120.500 0.114 0.000 2.189 196 R HA -0.070 4.271 4.340 0.001 0.000 0.218 196 R C 1.684 178.046 176.300 0.103 0.000 1.074 196 R CA 0.917 57.116 56.100 0.166 0.000 0.991 196 R CB -0.442 29.980 30.300 0.204 0.000 0.883 196 R HN 0.346 nan 8.270 nan 0.000 0.457 197 K N 0.756 121.206 120.400 0.083 0.000 2.057 197 K HA -0.036 4.285 4.320 0.001 0.000 0.206 197 K C 2.156 178.844 176.600 0.146 0.000 1.050 197 K CA 1.669 58.013 56.287 0.095 0.000 0.935 197 K CB -0.132 32.441 32.500 0.121 0.000 0.715 197 K HN 0.236 nan 8.250 nan 0.000 0.439 198 M N 0.503 120.161 119.600 0.096 0.000 2.117 198 M HA -0.177 4.304 4.480 0.001 0.000 0.262 198 M C 2.177 178.472 176.300 -0.008 0.000 1.065 198 M CA 1.553 56.888 55.300 0.059 0.000 1.114 198 M CB -0.260 32.344 32.600 0.006 0.000 1.361 198 M HN 0.103 nan 8.290 nan 0.000 0.408 199 I N -0.293 120.245 120.570 -0.054 0.000 2.226 199 I HA -0.318 3.853 4.170 0.001 0.000 0.245 199 I C 2.620 178.639 176.117 -0.164 0.000 1.100 199 I CA 1.113 62.300 61.300 -0.188 0.000 1.374 199 I CB -0.469 37.475 38.000 -0.094 0.000 1.057 199 I HN 0.268 nan 8.210 nan 0.000 0.413 200 K N 0.471 120.808 120.400 -0.104 0.000 2.032 200 K HA -0.231 4.090 4.320 0.001 0.000 0.209 200 K C 2.085 178.588 176.600 -0.161 0.000 1.048 200 K CA 1.727 57.913 56.287 -0.169 0.000 0.927 200 K CB -0.268 32.089 32.500 -0.240 0.000 0.712 200 K HN 0.466 nan 8.250 nan 0.000 0.441 201 H N -0.463 118.639 119.070 0.054 0.000 2.436 201 H HA 0.016 4.572 4.556 0.001 0.000 0.294 201 H C 1.999 177.473 175.328 0.243 0.000 1.048 201 H CA 1.020 57.182 56.048 0.191 0.000 1.353 201 H CB 0.051 29.880 29.762 0.111 0.000 1.414 201 H HN 0.305 nan 8.280 nan 0.000 0.536 202 A N 1.609 124.523 122.820 0.156 0.000 1.845 202 A HA -0.120 4.200 4.320 0.001 0.000 0.215 202 A C 2.627 180.310 177.584 0.164 0.000 1.195 202 A CA 1.084 53.185 52.037 0.106 0.000 0.616 202 A CB -0.985 17.860 19.000 -0.259 0.000 0.832 202 A HN 0.258 nan 8.150 nan 0.000 0.443 203 L N -0.429 120.803 121.223 0.015 0.000 2.127 203 L HA -0.219 4.122 4.340 0.001 0.000 0.211 203 L C 1.978 178.883 176.870 0.059 0.000 1.089 203 L CA 1.441 56.308 54.840 0.044 0.000 0.757 203 L CB -0.765 41.252 42.059 -0.070 0.000 0.899 203 L HN 0.322 nan 8.230 nan 0.000 0.434 204 D N -0.351 120.086 120.400 0.063 0.000 2.144 204 D HA -0.189 4.451 4.640 0.001 0.000 0.200 204 D C 1.878 178.111 176.300 -0.112 0.000 0.978 204 D CA 1.006 54.997 54.000 -0.016 0.000 0.833 204 D CB -0.170 40.715 40.800 0.142 0.000 0.961 204 D HN 0.233 nan 8.370 nan 0.000 0.470 205 F N 1.312 121.161 119.950 -0.168 0.000 2.102 205 F HA -0.145 4.383 4.527 0.001 0.000 0.298 205 F C 2.115 177.877 175.800 -0.064 0.000 1.105 205 F CA 1.174 58.975 58.000 -0.331 0.000 1.239 205 F CB -0.245 38.531 39.000 -0.373 0.000 0.991 205 F HN -0.147 nan 8.300 nan 0.000 0.474 206 I N -0.284 120.389 120.570 0.172 0.000 2.208 206 I HA -0.383 3.788 4.170 0.001 0.000 0.245 206 I C 2.639 178.835 176.117 0.131 0.000 1.097 206 I CA 1.919 63.330 61.300 0.186 0.000 1.363 206 I CB -0.822 37.345 38.000 0.278 0.000 1.051 206 I HN 0.310 nan 8.210 nan 0.000 0.413 207 H N 0.303 119.330 119.070 -0.072 0.000 2.353 207 H HA -0.186 4.370 4.556 0.001 0.000 0.300 207 H C 1.750 177.007 175.328 -0.118 0.000 1.090 207 H CA 1.756 57.730 56.048 -0.123 0.000 1.327 207 H CB 0.008 29.647 29.762 -0.206 0.000 1.383 207 H HN 0.491 nan 8.280 nan 0.000 0.508 208 H N -1.532 117.490 119.070 -0.079 0.000 2.563 208 H HA -0.053 4.503 4.556 0.001 0.000 0.272 208 H C 1.185 176.454 175.328 -0.097 0.000 1.005 208 H CA 0.427 56.386 56.048 -0.148 0.000 1.171 208 H CB 0.194 29.902 29.762 -0.091 0.000 1.351 208 H HN 0.332 nan 8.280 nan 0.000 0.602 209 F N 0.566 120.414 119.950 -0.170 0.000 2.490 209 F HA 0.059 4.587 4.527 0.001 0.000 0.280 209 F C 1.708 177.410 175.800 -0.164 0.000 1.030 209 F CA 0.126 58.043 58.000 -0.139 0.000 1.367 209 F CB 0.135 39.017 39.000 -0.195 0.000 1.131 209 F HN -0.086 nan 8.300 nan 0.000 0.632 210 N N 0.954 119.614 118.700 -0.067 0.000 2.094 210 N HA -0.163 4.578 4.740 0.001 0.000 0.191 210 N C 1.079 176.451 175.510 -0.230 0.000 1.023 210 N CA 1.402 54.299 53.050 -0.255 0.000 0.857 210 N CB -0.481 37.983 38.487 -0.038 0.000 1.013 210 N HN 0.301 nan 8.380 nan 0.000 0.426 211 E N 0.183 120.254 120.200 -0.215 0.000 2.382 211 E HA 0.108 4.458 4.350 0.001 0.000 0.190 211 E C 0.761 177.244 176.600 -0.194 0.000 1.125 211 E CA 0.050 56.329 56.400 -0.202 0.000 0.929 211 E CB -0.847 28.695 29.700 -0.263 0.000 1.053 211 E HN 0.402 nan 8.360 nan 0.000 0.475 212 G N 1.538 110.185 108.800 -0.255 0.000 2.187 212 G HA2 -0.319 3.641 3.960 0.001 0.000 0.261 212 G HA3 -0.319 3.641 3.960 0.001 0.000 0.261 212 G C 0.510 175.254 174.900 -0.259 0.000 1.000 212 G CA 0.415 45.356 45.100 -0.263 0.000 0.718 212 G HN 0.156 nan 8.290 nan 0.000 0.519 213 K N 0.446 120.677 120.400 -0.282 0.000 2.319 213 K HA 0.326 4.647 4.320 0.001 0.000 0.265 213 K C 0.513 176.838 176.600 -0.458 0.000 1.000 213 K CA -0.071 55.990 56.287 -0.377 0.000 0.943 213 K CB 0.789 33.015 32.500 -0.457 0.000 0.950 213 K HN 0.439 nan 8.250 nan 0.000 0.485 214 E N 1.960 121.863 120.200 -0.496 0.000 2.179 214 E HA 0.279 4.629 4.350 0.001 0.000 0.275 214 E C -1.540 174.738 176.600 -0.536 0.000 0.945 214 E CA -0.379 55.807 56.400 -0.358 0.000 0.792 214 E CB 0.556 30.140 29.700 -0.193 0.000 1.125 214 E HN 0.280 nan 8.360 nan 0.000 0.397 215 F N 5.926 125.891 119.950 0.025 0.000 2.427 215 F HA 0.407 4.935 4.527 0.001 0.000 0.348 215 F C -1.860 173.963 175.800 0.039 0.000 1.125 215 F CA -2.152 55.882 58.000 0.057 0.000 0.989 215 F CB 1.659 40.728 39.000 0.116 0.000 1.165 215 F HN 0.363 nan 8.300 nan 0.000 0.442 216 P HA 0.166 nan 4.420 nan 0.000 0.272 216 P C -2.651 174.693 177.300 0.073 0.000 1.230 216 P CA -1.487 61.665 63.100 0.086 0.000 0.788 216 P CB 0.146 31.878 31.700 0.052 0.000 0.949 217 P HA -0.070 nan 4.420 nan 0.000 0.266 217 P C -0.196 177.069 177.300 -0.057 0.000 1.180 217 P CA 0.585 63.684 63.100 -0.002 0.000 0.765 217 P CB -0.003 31.695 31.700 -0.002 0.000 0.806 218 C N 0.284 119.517 119.300 -0.112 0.000 3.241 218 C HA 0.915 5.375 4.460 0.001 0.000 0.312 218 C C -0.960 173.929 174.990 -0.168 0.000 1.350 218 C CA -1.049 57.828 59.018 -0.234 0.000 1.415 218 C CB 1.242 28.632 27.740 -0.585 0.000 1.770 218 C HN 0.650 nan 8.230 nan 0.000 0.466 219 A N 1.626 124.355 122.820 -0.151 0.000 2.343 219 A HA 0.857 5.177 4.320 0.001 0.000 0.316 219 A C -0.576 177.007 177.584 -0.002 0.000 1.104 219 A CA -0.569 51.431 52.037 -0.061 0.000 0.768 219 A CB 0.630 19.609 19.000 -0.034 0.000 1.213 219 A HN 1.713 nan 8.150 nan 0.000 0.456 220 I N -0.744 119.837 120.570 0.019 0.000 2.530 220 I HA 0.644 4.815 4.170 0.001 0.000 0.297 220 I C -0.094 176.031 176.117 0.014 0.000 1.011 220 I CA -0.650 60.685 61.300 0.059 0.000 1.107 220 I CB 1.829 39.889 38.000 0.100 0.000 1.285 220 I HN 0.709 nan 8.210 nan 0.000 0.436 221 E N 4.586 124.784 120.200 -0.004 0.000 2.331 221 E HA 0.516 4.867 4.350 0.001 0.000 0.272 221 E C -0.908 175.670 176.600 -0.038 0.000 1.036 221 E CA -0.632 55.729 56.400 -0.065 0.000 0.864 221 E CB 1.585 31.230 29.700 -0.092 0.000 1.035 221 E HN 0.647 nan 8.360 nan 0.000 0.408 222 V N 1.532 121.381 119.914 -0.109 0.000 3.181 222 V HA 0.522 4.643 4.120 0.001 0.000 0.308 222 V C -1.717 174.286 176.094 -0.151 0.000 1.214 222 V CA -0.921 61.396 62.300 0.029 0.000 1.053 222 V CB 1.385 33.277 31.823 0.114 0.000 1.069 222 V HN 0.599 nan 8.190 nan 0.000 0.441 223 Y N 1.074 121.484 120.300 0.183 0.000 2.345 223 Y HA 0.608 5.158 4.550 0.001 0.000 0.331 223 Y C 0.314 176.394 175.900 0.300 0.000 0.959 223 Y CA -0.572 57.666 58.100 0.230 0.000 1.204 223 Y CB 1.634 40.313 38.460 0.365 0.000 1.135 223 Y HN 0.667 nan 8.280 nan 0.000 0.477 224 K N 4.623 125.200 120.400 0.295 0.000 2.201 224 K HA 0.353 4.674 4.320 0.001 0.000 0.278 224 K C -0.167 176.615 176.600 0.303 0.000 1.027 224 K CA -0.591 55.846 56.287 0.250 0.000 0.909 224 K CB 1.016 33.607 32.500 0.152 0.000 1.062 224 K HN 0.835 nan 8.250 nan 0.000 0.465 225 I N 6.470 127.215 120.570 0.290 0.000 2.710 225 I HA -0.093 4.078 4.170 0.001 0.000 0.286 225 I C 0.982 177.225 176.117 0.210 0.000 1.181 225 I CA 0.369 61.834 61.300 0.275 0.000 1.430 225 I CB 0.562 38.668 38.000 0.177 0.000 1.367 225 I HN 0.812 nan 8.210 nan 0.000 0.577 226 I N 5.021 125.694 120.570 0.172 0.000 3.673 226 I HA 0.394 4.564 4.170 0.001 0.000 0.281 226 I C 0.138 176.294 176.117 0.065 0.000 1.182 226 I CA 0.039 61.448 61.300 0.182 0.000 1.391 226 I CB 0.583 38.685 38.000 0.171 0.000 1.383 226 I HN 0.643 nan 8.210 nan 0.000 0.456 227 E N 1.151 121.358 120.200 0.012 0.000 2.375 227 E HA 0.390 4.740 4.350 0.001 0.000 0.280 227 E C -1.556 174.989 176.600 -0.091 0.000 0.972 227 E CA -0.768 55.602 56.400 -0.051 0.000 0.782 227 E CB 2.183 31.872 29.700 -0.019 0.000 1.229 227 E HN 0.101 nan 8.360 nan 0.000 0.439 228 K N 1.203 121.523 120.400 -0.134 0.000 2.138 228 K HA 0.542 4.862 4.320 0.001 0.000 0.263 228 K C -1.162 175.282 176.600 -0.260 0.000 0.965 228 K CA -0.670 55.500 56.287 -0.195 0.000 0.868 228 K CB 1.914 34.315 32.500 -0.165 0.000 1.083 228 K HN 0.133 nan 8.250 nan 0.000 0.443 229 V N 2.323 121.979 119.914 -0.430 0.000 2.409 229 V HA 0.149 4.269 4.120 0.001 0.000 0.291 229 V C -0.374 175.512 176.094 -0.347 0.000 1.020 229 V CA -0.898 61.148 62.300 -0.424 0.000 0.848 229 V CB 1.450 32.851 31.823 -0.704 0.000 0.990 229 V HN 0.749 nan 8.190 nan 0.000 0.430 230 D N 2.392 122.661 120.400 -0.219 0.000 2.354 230 D HA 0.298 4.939 4.640 0.001 0.000 0.247 230 D C -0.468 175.690 176.300 -0.237 0.000 1.138 230 D CA -0.110 53.779 54.000 -0.185 0.000 0.958 230 D CB 0.694 41.439 40.800 -0.092 0.000 1.144 230 D HN 0.413 nan 8.370 nan 0.000 0.458 231 Y N 0.714 120.898 120.300 -0.194 0.000 2.480 231 Y HA 0.206 4.756 4.550 0.001 0.000 0.338 231 Y C -1.438 174.213 175.900 -0.416 0.000 1.220 231 Y CA -1.390 56.479 58.100 -0.385 0.000 1.430 231 Y CB -0.009 38.301 38.460 -0.250 0.000 1.311 231 Y HN 0.281 nan 8.280 nan 0.000 0.575 232 P HA 0.130 nan 4.420 nan 0.000 0.268 232 P C -0.730 176.495 177.300 -0.125 0.000 1.204 232 P CA 0.181 63.120 63.100 -0.268 0.000 0.768 232 P CB 0.548 32.060 31.700 -0.314 0.000 0.842 233 R N 1.927 122.380 120.500 -0.080 0.000 2.807 233 R HA 0.377 4.718 4.340 0.001 0.000 0.276 233 R C 0.001 176.279 176.300 -0.037 0.000 0.979 233 R CA -0.911 55.161 56.100 -0.047 0.000 0.928 233 R CB 1.551 31.833 30.300 -0.031 0.000 1.191 233 R HN 0.417 nan 8.270 nan 0.000 0.471 234 D N 0.965 121.348 120.400 -0.028 0.000 2.356 234 D HA -0.023 4.617 4.640 0.001 0.000 0.258 234 D C 0.915 177.205 176.300 -0.017 0.000 1.279 234 D CA 0.151 54.139 54.000 -0.021 0.000 1.016 234 D CB 0.652 41.442 40.800 -0.018 0.000 1.107 234 D HN 0.446 nan 8.370 nan 0.000 0.544 235 E N -0.147 120.045 120.200 -0.013 0.000 2.112 235 E HA -0.038 4.313 4.350 0.001 0.000 0.190 235 E C 1.396 177.990 176.600 -0.009 0.000 0.979 235 E CA 0.636 57.029 56.400 -0.010 0.000 0.814 235 E CB -0.104 29.591 29.700 -0.008 0.000 0.762 235 E HN 0.264 nan 8.360 nan 0.000 0.460 236 N N -0.217 118.477 118.700 -0.009 0.000 2.396 236 N HA -0.014 4.726 4.740 0.001 0.000 0.180 236 N C 0.923 176.429 175.510 -0.008 0.000 1.028 236 N CA 1.223 54.268 53.050 -0.008 0.000 0.893 236 N CB 0.521 39.004 38.487 -0.008 0.000 0.967 236 N HN 0.297 nan 8.380 nan 0.000 0.440 237 G N 0.621 109.415 108.800 -0.010 0.000 2.138 237 G HA2 -0.229 3.732 3.960 0.001 0.000 0.193 237 G HA3 -0.229 3.732 3.960 0.001 0.000 0.193 237 G C -0.216 174.677 174.900 -0.011 0.000 0.998 237 G CA -0.238 44.856 45.100 -0.010 0.000 0.668 237 G HN 0.320 nan 8.290 nan 0.000 0.516 238 E N -0.251 119.939 120.200 -0.016 0.000 2.343 238 E HA 0.584 4.934 4.350 0.001 0.000 0.269 238 E C 0.862 177.442 176.600 -0.034 0.000 1.047 238 E CA -0.620 55.767 56.400 -0.022 0.000 0.874 238 E CB 0.484 30.172 29.700 -0.020 0.000 1.033 238 E HN 0.261 nan 8.360 nan 0.000 0.409 239 I N 2.957 123.495 120.570 -0.053 0.000 2.668 239 I HA -0.047 4.124 4.170 0.001 0.000 0.285 239 I C 0.900 176.982 176.117 -0.058 0.000 1.168 239 I CA 0.881 62.130 61.300 -0.086 0.000 1.424 239 I CB 1.054 38.943 38.000 -0.186 0.000 1.377 239 I HN 0.666 nan 8.210 nan 0.000 0.560 240 A N 5.300 128.089 122.820 -0.052 0.000 2.288 240 A HA 0.771 5.091 4.320 0.001 0.000 0.216 240 A C 0.721 178.297 177.584 -0.013 0.000 1.199 240 A CA 0.655 52.672 52.037 -0.033 0.000 0.891 240 A CB 0.170 19.148 19.000 -0.036 0.000 0.923 240 A HN 0.725 nan 8.150 nan 0.000 0.500 241 A N -0.093 122.721 122.820 -0.009 0.000 2.587 241 A HA 0.717 5.038 4.320 0.001 0.000 0.293 241 A C -0.626 177.069 177.584 0.185 0.000 1.087 241 A CA -0.473 51.606 52.037 0.071 0.000 0.692 241 A CB 0.798 19.829 19.000 0.051 0.000 1.291 241 A HN 0.796 nan 8.150 nan 0.000 0.407 242 I N -1.120 119.619 120.570 0.283 0.000 3.067 242 I HA 0.627 4.798 4.170 0.001 0.000 0.312 242 I C -0.424 175.991 176.117 0.498 0.000 1.073 242 I CA -1.257 60.272 61.300 0.382 0.000 1.016 242 I CB 1.247 39.372 38.000 0.208 0.000 1.227 242 I HN 0.435 nan 8.210 nan 0.000 0.456 243 I N 3.478 124.324 120.570 0.461 0.000 2.828 243 I HA -0.087 4.084 4.170 0.001 0.000 0.292 243 I C 0.964 177.151 176.117 0.117 0.000 1.206 243 I CA 0.794 62.221 61.300 0.212 0.000 1.420 243 I CB -0.942 37.129 38.000 0.117 0.000 1.368 243 I HN 0.700 nan 8.210 nan 0.000 0.556 244 H N 9.662 128.715 119.070 -0.028 0.000 3.038 244 H HA -0.020 4.536 4.556 0.001 0.000 0.338 244 H C -1.478 173.819 175.328 -0.052 0.000 1.041 244 H CA -0.666 55.363 56.048 -0.032 0.000 1.394 244 H CB 1.174 30.890 29.762 -0.078 0.000 1.357 244 H HN 0.330 nan 8.280 nan 0.000 0.600 245 P HA -0.156 nan 4.420 nan 0.000 0.216 245 P C 0.809 178.099 177.300 -0.017 0.000 1.150 245 P CA 1.468 64.463 63.100 -0.175 0.000 0.843 245 P CB 0.322 31.872 31.700 -0.249 0.000 0.787 246 N N -1.377 117.442 118.700 0.198 0.000 2.459 246 N HA -0.076 4.664 4.740 0.001 0.000 0.181 246 N C 1.338 176.839 175.510 -0.015 0.000 1.046 246 N CA 0.509 53.631 53.050 0.121 0.000 0.904 246 N CB -0.702 37.872 38.487 0.144 0.000 0.964 246 N HN 0.125 nan 8.380 nan 0.000 0.444 247 L N 0.176 121.373 121.223 -0.044 0.000 2.408 247 L HA 0.231 4.572 4.340 0.001 0.000 0.215 247 L C 0.322 177.082 176.870 -0.184 0.000 1.081 247 L CA 0.520 55.244 54.840 -0.194 0.000 0.840 247 L CB -0.641 41.227 42.059 -0.317 0.000 1.002 247 L HN -0.045 nan 8.230 nan 0.000 0.468 248 Q N 1.052 120.787 119.800 -0.109 0.000 2.310 248 Q HA -0.038 4.303 4.340 0.001 0.000 0.315 248 Q C 0.217 176.160 176.000 -0.095 0.000 1.081 248 Q CA 1.316 57.067 55.803 -0.087 0.000 0.981 248 Q CB -0.030 28.679 28.738 -0.047 0.000 1.184 248 Q HN 0.423 nan 8.270 nan 0.000 0.389 249 D N 2.371 122.712 120.400 -0.098 0.000 3.077 249 D HA -0.178 4.462 4.640 0.001 0.000 0.217 249 D C -0.431 175.801 176.300 -0.114 0.000 1.162 249 D CA 1.010 54.957 54.000 -0.088 0.000 0.943 249 D CB -0.484 40.285 40.800 -0.051 0.000 1.122 249 D HN 0.635 nan 8.370 nan 0.000 0.413 250 Q N 0.567 120.267 119.800 -0.167 0.000 2.201 250 Q HA 0.144 4.485 4.340 0.001 0.000 0.236 250 Q C -0.447 175.394 176.000 -0.265 0.000 0.857 250 Q CA -0.015 55.681 55.803 -0.178 0.000 1.025 250 Q CB 0.103 28.733 28.738 -0.181 0.000 1.124 250 Q HN 0.423 nan 8.270 nan 0.000 0.473 251 D N -0.434 119.753 120.400 -0.354 0.000 2.443 251 D HA -0.094 4.547 4.640 0.001 0.000 0.234 251 D C 0.320 176.280 176.300 -0.567 0.000 1.172 251 D CA 0.514 54.130 54.000 -0.640 0.000 0.878 251 D CB 0.230 40.474 40.800 -0.927 0.000 1.204 251 D HN 0.187 nan 8.370 nan 0.000 0.453 252 W N -1.638 119.389 121.300 -0.456 0.000 1.002 252 W HA -0.318 4.342 4.660 0.001 0.000 0.223 252 W C 0.432 176.869 176.519 -0.137 0.000 0.933 252 W CA 0.653 57.674 57.345 -0.541 0.000 0.361 252 W CB -1.316 27.502 29.460 -1.069 0.000 1.930 252 W HN 0.232 nan 8.180 nan 0.000 1.341 253 K N 3.117 123.536 120.400 0.031 0.000 2.326 253 K HA 0.158 4.479 4.320 0.001 0.000 0.275 253 K C -1.836 174.687 176.600 -0.129 0.000 1.018 253 K CA -1.355 54.949 56.287 0.029 0.000 0.962 253 K CB 0.067 32.543 32.500 -0.040 0.000 0.953 253 K HN -0.223 nan 8.250 nan 0.000 0.475 254 P HA -0.004 nan 4.420 nan 0.000 0.268 254 P C -0.880 175.997 177.300 -0.704 0.000 1.204 254 P CA -0.254 62.414 63.100 -0.720 0.000 0.768 254 P CB 0.544 31.911 31.700 -0.554 0.000 0.842 255 L N 5.373 126.184 121.223 -0.687 0.000 2.298 255 L HA 0.360 4.700 4.340 0.001 0.000 0.284 255 L C -0.038 176.572 176.870 -0.434 0.000 1.013 255 L CA -0.517 54.011 54.840 -0.520 0.000 0.824 255 L CB 0.315 42.153 42.059 -0.368 0.000 1.221 255 L HN 0.366 nan 8.230 nan 0.000 0.418 256 H N 5.408 124.388 119.070 -0.150 0.000 2.481 256 H HA 0.308 4.864 4.556 0.001 0.000 0.339 256 H C -1.844 173.438 175.328 -0.077 0.000 1.131 256 H CA -2.169 53.818 56.048 -0.103 0.000 1.301 256 H CB 0.960 30.672 29.762 -0.082 0.000 1.476 256 H HN 0.413 nan 8.280 nan 0.000 0.529 257 P HA -0.208 nan 4.420 nan 0.000 0.219 257 P C 1.520 178.832 177.300 0.019 0.000 1.153 257 P CA 2.179 65.301 63.100 0.036 0.000 0.865 257 P CB -0.011 31.710 31.700 0.035 0.000 0.788 258 G N -1.704 107.110 108.800 0.023 0.000 2.484 258 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 258 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 258 G C 0.319 175.202 174.900 -0.027 0.000 1.130 258 G CA 0.131 45.231 45.100 -0.001 0.000 0.784 258 G HN 0.227 nan 8.290 nan 0.000 0.543 259 D N 1.183 121.561 120.400 -0.037 0.000 2.372 259 D HA 0.252 4.893 4.640 0.001 0.000 0.243 259 D C -2.201 174.003 176.300 -0.160 0.000 1.121 259 D CA -1.544 52.398 54.000 -0.096 0.000 0.898 259 D CB 1.161 41.893 40.800 -0.115 0.000 1.202 259 D HN 0.076 nan 8.370 nan 0.000 0.428 260 P HA 0.082 nan 4.420 nan 0.000 0.271 260 P C 0.101 177.191 177.300 -0.350 0.000 1.226 260 P CA 0.086 62.950 63.100 -0.394 0.000 0.765 260 P CB 0.982 32.157 31.700 -0.873 0.000 0.835 261 M N 2.216 121.656 119.600 -0.266 0.000 2.751 261 M HA 0.156 4.637 4.480 0.001 0.000 0.252 261 M C 0.163 176.187 176.300 -0.460 0.000 1.264 261 M CA 1.289 56.331 55.300 -0.430 0.000 1.237 261 M CB 0.202 32.518 32.600 -0.473 0.000 1.242 261 M HN 0.164 nan 8.290 nan 0.000 0.525 262 F N -0.024 119.985 119.950 0.097 0.000 2.575 262 F HA 0.646 5.173 4.527 0.001 0.000 0.330 262 F C -0.628 175.285 175.800 0.189 0.000 1.056 262 F CA -1.145 56.944 58.000 0.147 0.000 0.964 262 F CB 1.460 40.534 39.000 0.123 0.000 1.258 262 F HN -0.131 nan 8.300 nan 0.000 0.484 263 L N 1.044 122.502 121.223 0.391 0.000 2.455 263 L HA 0.700 5.041 4.340 0.001 0.000 0.264 263 L C -0.299 176.679 176.870 0.181 0.000 0.968 263 L CA -0.183 54.815 54.840 0.264 0.000 0.827 263 L CB 2.059 44.219 42.059 0.169 0.000 1.317 263 L HN 0.752 nan 8.230 nan 0.000 0.407 264 T N 0.996 115.627 114.554 0.128 0.000 2.897 264 T HA 0.424 4.774 4.350 0.001 0.000 0.278 264 T C 1.302 176.035 174.700 0.056 0.000 0.981 264 T CA -0.562 61.587 62.100 0.082 0.000 0.973 264 T CB 0.825 69.730 68.868 0.062 0.000 1.092 264 T HN 0.615 nan 8.240 nan 0.000 0.543 265 L N 0.177 121.422 121.223 0.037 0.000 2.046 265 L HA -0.026 4.315 4.340 0.001 0.000 0.208 265 L C 2.389 179.272 176.870 0.021 0.000 1.077 265 L CA 1.376 56.230 54.840 0.023 0.000 0.747 265 L CB -0.664 41.404 42.059 0.014 0.000 0.896 265 L HN 0.644 nan 8.230 nan 0.000 0.432 266 D N 0.112 120.527 120.400 0.024 0.000 2.221 266 D HA -0.084 4.556 4.640 0.001 0.000 0.204 266 D C 1.638 177.954 176.300 0.027 0.000 0.982 266 D CA 1.488 55.501 54.000 0.022 0.000 0.857 266 D CB -0.101 40.712 40.800 0.022 0.000 0.934 266 D HN 0.440 nan 8.370 nan 0.000 0.475 267 G N 0.464 109.287 108.800 0.038 0.000 2.141 267 G HA2 -0.236 3.725 3.960 0.001 0.000 0.164 267 G HA3 -0.236 3.725 3.960 0.001 0.000 0.164 267 G C 0.110 175.048 174.900 0.064 0.000 1.009 267 G CA 0.083 45.210 45.100 0.046 0.000 0.677 267 G HN 0.498 nan 8.290 nan 0.000 0.508 268 K N 0.416 120.857 120.400 0.068 0.000 2.205 268 K HA 0.635 4.955 4.320 0.001 0.000 0.279 268 K C -0.371 176.296 176.600 0.112 0.000 1.027 268 K CA -0.329 56.003 56.287 0.075 0.000 0.932 268 K CB 1.137 33.671 32.500 0.057 0.000 1.032 268 K HN -0.049 nan 8.250 nan 0.000 0.466 269 T N 4.784 119.402 114.554 0.107 0.000 2.771 269 T HA 0.312 4.663 4.350 0.001 0.000 0.291 269 T C 0.013 174.768 174.700 0.091 0.000 0.954 269 T CA -0.513 61.658 62.100 0.119 0.000 1.045 269 T CB 0.114 69.011 68.868 0.048 0.000 0.917 269 T HN 0.469 nan 8.240 nan 0.000 0.484 270 I N 7.655 128.309 120.570 0.140 0.000 2.304 270 I HA 0.313 4.484 4.170 0.001 0.000 0.291 270 I C -1.893 174.277 176.117 0.089 0.000 1.018 270 I CA -2.346 59.042 61.300 0.147 0.000 1.260 270 I CB 1.490 39.645 38.000 0.258 0.000 1.390 270 I HN 0.359 nan 8.210 nan 0.000 0.475 271 P HA 0.122 nan 4.420 nan 0.000 0.280 271 P C 0.476 177.789 177.300 0.023 0.000 1.272 271 P CA -0.616 62.478 63.100 -0.010 0.000 0.819 271 P CB 1.736 33.428 31.700 -0.012 0.000 1.122 272 L N 1.563 122.781 121.223 -0.009 0.000 1.970 272 L HA 0.096 4.436 4.340 0.001 0.000 0.212 272 L C 1.152 178.049 176.870 0.044 0.000 1.071 272 L CA 2.916 57.768 54.840 0.021 0.000 0.751 272 L CB -1.656 40.397 42.059 -0.009 0.000 0.889 272 L HN 0.852 nan 8.230 nan 0.000 0.432 273 G N -1.886 106.932 108.800 0.030 0.000 2.855 273 G HA2 0.337 4.297 3.960 0.001 0.000 0.352 273 G HA3 0.337 4.297 3.960 0.001 0.000 0.352 273 G C 0.516 175.437 174.900 0.035 0.000 1.415 273 G CA -0.200 44.920 45.100 0.033 0.000 0.871 273 G HN 1.873 nan 8.290 nan 0.000 0.543 274 G N -1.443 107.376 108.800 0.032 0.000 2.796 274 G HA2 0.167 4.128 3.960 0.001 0.000 0.571 274 G HA3 0.167 4.128 3.960 0.001 0.000 0.571 274 G C 0.327 175.247 174.900 0.033 0.000 1.370 274 G CA 0.768 45.888 45.100 0.034 0.000 0.856 274 G HN 1.443 nan 8.290 nan 0.000 0.538 275 D N -0.789 119.632 120.400 0.035 0.000 2.183 275 D HA 0.141 4.781 4.640 0.001 0.000 0.203 275 D C 1.696 178.019 176.300 0.039 0.000 0.969 275 D CA 1.937 55.958 54.000 0.034 0.000 0.842 275 D CB -0.108 40.713 40.800 0.035 0.000 0.957 275 D HN 1.022 nan 8.370 nan 0.000 0.484 276 C N -3.274 116.056 119.300 0.049 0.000 3.259 276 C HA 0.707 5.168 4.460 0.001 0.000 0.328 276 C C 0.061 175.091 174.990 0.065 0.000 1.425 276 C CA -0.904 58.151 59.018 0.061 0.000 1.465 276 C CB 1.341 29.124 27.740 0.071 0.000 1.890 276 C HN -0.047 nan 8.230 nan 0.000 0.450 277 T N 1.688 116.290 114.554 0.081 0.000 2.780 277 T HA 0.561 4.911 4.350 0.001 0.000 0.294 277 T C 0.252 174.950 174.700 -0.003 0.000 0.949 277 T CA -0.010 62.111 62.100 0.036 0.000 1.074 277 T CB 0.550 69.482 68.868 0.107 0.000 0.910 277 T HN 1.268 nan 8.240 nan 0.000 0.501 278 V N 2.060 121.911 119.914 -0.105 0.000 3.166 278 V HA 0.734 4.855 4.120 0.001 0.000 0.317 278 V C -1.675 174.261 176.094 -0.264 0.000 1.136 278 V CA -1.148 61.147 62.300 -0.008 0.000 1.035 278 V CB 1.556 33.439 31.823 0.100 0.000 1.110 278 V HN 0.716 nan 8.190 nan 0.000 0.450 279 Y N 1.978 122.328 120.300 0.084 0.000 2.426 279 Y HA 0.583 5.134 4.550 0.002 0.000 0.325 279 Y C -2.487 173.386 175.900 -0.045 0.000 0.989 279 Y CA -2.647 55.487 58.100 0.058 0.000 1.284 279 Y CB 1.634 40.267 38.460 0.289 0.000 1.104 279 Y HN 0.506 nan 8.280 nan 0.000 0.481 280 P HA 0.149 nan 4.420 nan 0.000 0.271 280 P C -0.534 176.517 177.300 -0.415 0.000 1.216 280 P CA 0.148 63.126 63.100 -0.204 0.000 0.776 280 P CB 2.182 33.534 31.700 -0.579 0.000 0.881 281 V N 4.360 124.055 119.914 -0.365 0.000 2.971 281 V HA 0.309 4.430 4.120 0.001 0.000 0.309 281 V C -0.124 175.751 176.094 -0.365 0.000 1.130 281 V CA -0.462 61.373 62.300 -0.776 0.000 0.964 281 V CB 1.219 32.444 31.823 -0.996 0.000 1.029 281 V HN 0.418 nan 8.190 nan 0.000 0.427 282 F N 1.840 121.526 119.950 -0.439 0.000 3.091 282 F HA -0.173 4.355 4.527 0.001 0.000 0.288 282 F C 0.557 176.304 175.800 -0.090 0.000 0.907 282 F CA 0.402 58.289 58.000 -0.188 0.000 1.028 282 F CB -1.500 37.504 39.000 0.008 0.000 1.022 282 F HN 0.216 nan 8.300 nan 0.000 0.665 283 V N 1.702 121.588 119.914 -0.047 0.000 2.434 283 V HA 0.047 4.167 4.120 0.001 0.000 0.281 283 V C 1.310 177.425 176.094 0.036 0.000 1.005 283 V CA 0.755 63.027 62.300 -0.046 0.000 1.089 283 V CB 0.512 32.195 31.823 -0.233 0.000 0.978 283 V HN 0.667 nan 8.190 nan 0.000 0.474 284 N N 2.488 121.260 118.700 0.120 0.000 2.783 284 N HA -0.168 4.573 4.740 0.001 0.000 0.247 284 N C -0.003 175.633 175.510 0.210 0.000 1.089 284 N CA 0.980 54.152 53.050 0.203 0.000 0.690 284 N CB -0.702 37.892 38.487 0.180 0.000 0.991 284 N HN 0.956 nan 8.380 nan 0.000 0.552 285 E N 0.155 120.442 120.200 0.145 0.000 2.257 285 E HA 0.575 4.925 4.350 0.001 0.000 0.278 285 E C 1.304 177.973 176.600 0.115 0.000 1.049 285 E CA 0.417 56.813 56.400 -0.006 0.000 0.876 285 E CB 0.585 30.050 29.700 -0.391 0.000 1.035 285 E HN 0.283 nan 8.360 nan 0.000 0.419 286 A N 5.071 127.932 122.820 0.069 0.000 1.903 286 A HA -0.246 4.075 4.320 0.001 0.000 0.219 286 A C 2.069 179.699 177.584 0.077 0.000 1.191 286 A CA 2.291 54.357 52.037 0.050 0.000 0.638 286 A CB -1.047 17.909 19.000 -0.072 0.000 0.823 286 A HN 0.810 nan 8.150 nan 0.000 0.451 287 A N -2.458 120.303 122.820 -0.097 0.000 2.168 287 A HA 0.130 4.450 4.320 0.001 0.000 0.215 287 A C 1.542 179.241 177.584 0.193 0.000 1.152 287 A CA 1.018 53.016 52.037 -0.064 0.000 0.716 287 A CB -0.449 18.412 19.000 -0.231 0.000 0.794 287 A HN 0.582 nan 8.150 nan 0.000 0.465 288 Y N -2.700 117.650 120.300 0.083 0.000 2.458 288 Y HA 0.194 4.744 4.550 0.001 0.000 0.256 288 Y C 1.421 177.396 175.900 0.125 0.000 1.159 288 Y CA -1.211 56.913 58.100 0.039 0.000 1.261 288 Y CB -0.972 37.455 38.460 -0.056 0.000 1.119 288 Y HN 0.385 nan 8.280 nan 0.000 0.524 289 Y N 0.852 121.277 120.300 0.207 0.000 2.097 289 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 289 Y C 2.542 178.509 175.900 0.111 0.000 1.152 289 Y CA 1.955 60.154 58.100 0.166 0.000 1.136 289 Y CB -0.355 38.135 38.460 0.050 0.000 0.975 289 Y HN 0.167 nan 8.280 nan 0.000 0.498 290 E N 0.539 120.894 120.200 0.257 0.000 2.097 290 E HA -0.247 4.104 4.350 0.001 0.000 0.196 290 E C 1.435 178.101 176.600 0.111 0.000 1.000 290 E CA 1.470 57.965 56.400 0.157 0.000 0.804 290 E CB -0.090 29.701 29.700 0.152 0.000 0.740 290 E HN 0.446 nan 8.360 nan 0.000 0.454 291 K N 0.200 120.664 120.400 0.106 0.000 2.487 291 K HA 0.023 4.344 4.320 0.001 0.000 0.192 291 K C -0.141 176.446 176.600 -0.021 0.000 1.027 291 K CA 0.154 56.443 56.287 0.003 0.000 1.054 291 K CB 0.206 32.643 32.500 -0.106 0.000 0.824 291 K HN 0.038 nan 8.250 nan 0.000 0.510 292 K N 1.455 121.878 120.400 0.038 0.000 3.244 292 K HA -0.190 4.131 4.320 0.001 0.000 0.270 292 K C -1.273 175.300 176.600 -0.046 0.000 1.016 292 K CA 0.737 57.038 56.287 0.023 0.000 0.754 292 K CB -1.517 30.983 32.500 -0.000 0.000 1.326 292 K HN 0.349 nan 8.250 nan 0.000 0.465 293 E N -0.494 119.682 120.200 -0.040 0.000 2.325 293 E HA 0.341 4.691 4.350 0.001 0.000 0.248 293 E C 0.601 177.132 176.600 -0.115 0.000 0.912 293 E CA -0.008 56.320 56.400 -0.120 0.000 0.782 293 E CB 1.464 31.058 29.700 -0.177 0.000 1.264 293 E HN 0.333 nan 8.360 nan 0.000 0.417 294 A N 4.018 126.614 122.820 -0.373 0.000 1.968 294 A HA 0.095 4.415 4.320 0.001 0.000 0.217 294 A C 0.431 178.000 177.584 -0.026 0.000 1.169 294 A CA 1.225 52.913 52.037 -0.581 0.000 0.638 294 A CB -0.344 18.067 19.000 -0.981 0.000 0.812 294 A HN 0.601 nan 8.150 nan 0.000 0.446 295 F N -5.307 114.555 119.950 -0.146 0.000 2.842 295 F HA 0.647 5.175 4.527 0.001 0.000 0.319 295 F C -0.731 175.045 175.800 -0.041 0.000 1.159 295 F CA -1.255 56.703 58.000 -0.070 0.000 0.902 295 F CB 0.577 39.489 39.000 -0.147 0.000 1.311 295 F HN 0.115 nan 8.300 nan 0.000 0.453 296 A N 1.720 124.638 122.820 0.163 0.000 2.305 296 A HA 0.704 5.024 4.320 0.001 0.000 0.322 296 A C -0.841 176.851 177.584 0.179 0.000 1.187 296 A CA -0.939 51.144 52.037 0.076 0.000 0.825 296 A CB 0.765 19.860 19.000 0.160 0.000 1.164 296 A HN 0.703 nan 8.150 nan 0.000 0.498 297 K N 1.476 121.935 120.400 0.100 0.000 2.234 297 K HA 0.485 4.805 4.320 0.001 0.000 0.282 297 K C -0.041 176.686 176.600 0.211 0.000 1.039 297 K CA -0.006 56.393 56.287 0.186 0.000 0.928 297 K CB 1.127 33.700 32.500 0.122 0.000 1.039 297 K HN 0.818 nan 8.250 nan 0.000 0.470 298 T N -1.208 113.511 114.554 0.275 0.000 2.900 298 T HA 0.401 4.752 4.350 0.001 0.000 0.295 298 T C -0.172 174.760 174.700 0.387 0.000 1.044 298 T CA -1.013 61.293 62.100 0.343 0.000 0.995 298 T CB 1.530 70.654 68.868 0.427 0.000 1.072 298 T HN 0.486 nan 8.240 nan 0.000 0.473 299 T N 0.237 114.959 114.554 0.281 0.000 2.837 299 T HA 0.508 4.858 4.350 0.001 0.000 0.285 299 T C -0.124 174.571 174.700 -0.008 0.000 0.984 299 T CA -1.002 61.218 62.100 0.201 0.000 1.049 299 T CB 1.110 70.063 68.868 0.141 0.000 0.947 299 T HN 0.809 nan 8.240 nan 0.000 0.472 300 K N 2.456 122.691 120.400 -0.275 0.000 2.379 300 K HA 0.509 4.830 4.320 0.001 0.000 0.284 300 K C -0.523 175.907 176.600 -0.283 0.000 1.044 300 K CA -0.629 55.300 56.287 -0.597 0.000 0.974 300 K CB 0.036 32.035 32.500 -0.836 0.000 0.962 300 K HN 0.713 nan 8.250 nan 0.000 0.474 301 L N 0.439 121.508 121.223 -0.257 0.000 2.506 301 L HA 0.506 4.846 4.340 0.001 0.000 0.257 301 L C -1.055 175.749 176.870 -0.110 0.000 0.964 301 L CA -0.773 53.989 54.840 -0.129 0.000 0.836 301 L CB 2.314 44.339 42.059 -0.056 0.000 1.384 301 L HN 0.379 nan 8.230 nan 0.000 0.410 302 T N 3.261 117.772 114.554 -0.072 0.000 2.856 302 T HA 0.588 4.938 4.350 0.001 0.000 0.292 302 T C -0.214 174.467 174.700 -0.031 0.000 0.980 302 T CA -0.239 61.830 62.100 -0.052 0.000 1.091 302 T CB 0.971 69.814 68.868 -0.041 0.000 0.936 302 T HN 0.446 nan 8.240 nan 0.000 0.503 303 L N 3.771 124.980 121.223 -0.023 0.000 2.341 303 L HA 0.466 4.807 4.340 0.001 0.000 0.278 303 L C 0.000 176.855 176.870 -0.025 0.000 1.005 303 L CA -0.941 53.888 54.840 -0.018 0.000 0.818 303 L CB 1.372 43.424 42.059 -0.012 0.000 1.259 303 L HN 0.580 nan 8.230 nan 0.000 0.418 304 N N 2.362 121.047 118.700 -0.025 0.000 2.399 304 N HA 0.624 5.365 4.740 0.001 0.000 0.295 304 N C -0.703 174.789 175.510 -0.031 0.000 1.048 304 N CA -0.333 52.699 53.050 -0.030 0.000 0.886 304 N CB 2.615 41.090 38.487 -0.021 0.000 1.185 304 N HN 0.602 nan 8.380 nan 0.000 0.487 305 A N 1.915 124.710 122.820 -0.041 0.000 2.350 305 A HA 0.452 4.773 4.320 0.001 0.000 0.324 305 A C 0.029 177.607 177.584 -0.010 0.000 1.118 305 A CA -0.697 51.321 52.037 -0.031 0.000 0.783 305 A CB 1.236 20.203 19.000 -0.055 0.000 1.236 305 A HN 0.549 nan 8.150 nan 0.000 0.457 306 K N 1.007 121.414 120.400 0.012 0.000 2.168 306 K HA 0.375 4.696 4.320 0.001 0.000 0.258 306 K C 0.905 177.540 176.600 0.058 0.000 1.010 306 K CA 0.030 56.336 56.287 0.031 0.000 0.929 306 K CB 0.752 33.275 32.500 0.038 0.000 0.998 306 K HN 0.892 nan 8.250 nan 0.000 0.479 307 S N 1.298 117.040 115.700 0.070 0.000 2.572 307 S HA 0.231 4.702 4.470 0.001 0.000 0.267 307 S C 0.138 174.831 174.600 0.154 0.000 1.361 307 S CA -0.486 57.781 58.200 0.111 0.000 1.009 307 S CB -0.069 63.182 63.200 0.084 0.000 0.888 307 S HN 0.524 nan 8.310 nan 0.000 0.553 308 I N -2.084 118.625 120.570 0.230 0.000 2.722 308 I HA 0.869 5.039 4.170 0.001 0.000 0.295 308 I C -1.088 175.199 176.117 0.283 0.000 1.161 308 I CA -1.315 60.165 61.300 0.300 0.000 1.032 308 I CB 2.173 40.422 38.000 0.416 0.000 1.244 308 I HN 0.593 nan 8.210 nan 0.000 0.421 309 R N 3.212 123.828 120.500 0.194 0.000 2.808 309 R HA 0.620 4.960 4.340 0.001 0.000 0.272 309 R C -0.746 175.432 176.300 -0.203 0.000 0.995 309 R CA -0.554 55.537 56.100 -0.016 0.000 0.917 309 R CB 1.018 31.297 30.300 -0.035 0.000 1.217 309 R HN 0.914 nan 8.270 nan 0.000 0.471 310 C N 0.000 118.990 119.300 -0.516 0.000 2.653 310 C HA 0.000 4.461 4.460 0.001 0.000 0.325 310 C CA 0.000 58.594 59.018 -0.706 0.000 1.963 310 C CB 0.000 27.390 27.740 -0.583 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568