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 2ode_1_A DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEDGYS EDECKQYKVV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGEAARAD DARQLFVLAG SAEEGVMTPE LAGVIKRLWR DATA SEQUENCE DGGVQACFSR SREYQLNDSA SYYLNDLDRI SQSNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLYFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTET SIILFLNKKD LFEEKIKRSP DATA SEQUENCE LTICYPEYTG SNTYEEAAAY IQCQFEDLNR RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIKNNL 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.515 176.600 -0.141 0.000 1.382 33 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 33 E CB 0.000 29.714 29.700 0.023 0.000 0.812 34 V N 2.466 122.226 119.914 -0.256 0.000 2.525 34 V HA 0.318 4.435 4.120 -0.004 0.000 0.299 34 V C -0.273 175.748 176.094 -0.121 0.000 1.034 34 V CA -0.798 61.319 62.300 -0.306 0.000 0.863 34 V CB 1.852 33.227 31.823 -0.746 0.000 0.999 34 V HN 0.496 nan 8.190 nan 0.000 0.423 35 K N 4.726 125.135 120.400 0.015 0.000 2.262 35 K HA 0.620 4.938 4.320 -0.004 0.000 0.282 35 K C -1.194 175.496 176.600 0.151 0.000 1.066 35 K CA -0.528 55.849 56.287 0.149 0.000 0.901 35 K CB 1.033 33.617 32.500 0.140 0.000 1.089 35 K HN 0.531 nan 8.250 nan 0.000 0.476 36 L N 5.819 127.193 121.223 0.252 0.000 2.349 36 L HA 0.426 4.763 4.340 -0.004 0.000 0.278 36 L C -1.847 175.162 176.870 0.231 0.000 0.996 36 L CA -0.750 54.225 54.840 0.225 0.000 0.825 36 L CB 1.307 43.568 42.059 0.336 0.000 1.243 36 L HN 0.553 nan 8.230 nan 0.000 0.412 37 L N 5.776 127.050 121.223 0.084 0.000 2.282 37 L HA 0.478 4.815 4.340 -0.004 0.000 0.288 37 L C -0.744 176.093 176.870 -0.056 0.000 1.033 37 L CA -0.295 54.555 54.840 0.016 0.000 0.807 37 L CB 1.468 43.455 42.059 -0.120 0.000 1.209 37 L HN 0.498 nan 8.230 nan 0.000 0.423 38 L N 5.602 126.786 121.223 -0.065 0.000 2.259 38 L HA 0.492 4.829 4.340 -0.004 0.000 0.288 38 L C -0.162 176.549 176.870 -0.265 0.000 1.051 38 L CA 0.392 55.149 54.840 -0.139 0.000 0.824 38 L CB 0.470 42.477 42.059 -0.088 0.000 1.206 38 L HN 0.405 nan 8.230 nan 0.000 0.429 39 L N 2.185 123.211 121.223 -0.329 0.000 2.279 39 L HA 1.035 5.373 4.340 -0.004 0.000 0.262 39 L C 0.351 176.845 176.870 -0.627 0.000 1.019 39 L CA -0.861 53.672 54.840 -0.513 0.000 0.823 39 L CB 2.150 43.984 42.059 -0.376 0.000 1.358 39 L HN 0.642 nan 8.230 nan 0.000 0.432 40 G N -0.116 108.339 108.800 -0.574 0.000 2.326 40 G HA2 0.374 4.332 3.960 -0.004 0.000 0.413 40 G HA3 0.374 4.332 3.960 -0.004 0.000 0.413 40 G C -1.361 173.545 174.900 0.010 0.000 1.444 40 G CA -0.303 44.404 45.100 -0.655 0.000 1.002 40 G HN 0.825 nan 8.290 nan 0.000 0.649 41 A N -0.372 122.488 122.820 0.067 0.000 2.327 41 A HA 0.785 5.102 4.320 -0.004 0.000 0.255 41 A C 1.424 179.076 177.584 0.114 0.000 1.099 41 A CA 0.806 52.942 52.037 0.164 0.000 0.801 41 A CB -0.020 19.086 19.000 0.177 0.000 1.062 41 A HN 2.457 nan 8.150 nan 0.000 0.496 42 G N -0.705 108.167 108.800 0.120 0.000 2.321 42 G HA2 0.359 4.317 3.960 -0.004 0.000 0.237 42 G HA3 0.359 4.317 3.960 -0.004 0.000 0.237 42 G C 0.247 175.188 174.900 0.068 0.000 1.282 42 G CA 0.721 45.877 45.100 0.094 0.000 0.886 42 G HN 0.986 nan 8.290 nan 0.000 0.528 43 E N 0.007 120.241 120.200 0.056 0.000 3.286 43 E HA -0.302 4.046 4.350 -0.004 0.000 0.292 43 E C 1.757 178.377 176.600 0.034 0.000 0.928 43 E CA 0.839 57.266 56.400 0.044 0.000 0.982 43 E CB -1.539 28.188 29.700 0.046 0.000 1.500 43 E HN 0.743 nan 8.360 nan 0.000 0.441 44 S N -1.089 114.625 115.700 0.024 0.000 2.489 44 S HA 0.209 4.677 4.470 -0.004 0.000 0.228 44 S C 1.568 176.174 174.600 0.010 0.000 0.995 44 S CA 0.779 58.985 58.200 0.010 0.000 0.934 44 S CB 0.918 64.102 63.200 -0.027 0.000 0.771 44 S HN 0.872 nan 8.310 nan 0.000 0.522 45 G N 1.021 109.826 108.800 0.008 0.000 2.183 45 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.168 45 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.168 45 G C 0.674 175.580 174.900 0.010 0.000 1.008 45 G CA 0.104 45.212 45.100 0.014 0.000 0.677 45 G HN 0.439 nan 8.290 nan 0.000 0.498 46 K N 0.734 121.127 120.400 -0.012 0.000 2.009 46 K HA -0.031 4.286 4.320 -0.004 0.000 0.210 46 K C 2.523 179.112 176.600 -0.018 0.000 1.049 46 K CA 1.779 58.048 56.287 -0.030 0.000 0.929 46 K CB -0.271 32.192 32.500 -0.060 0.000 0.714 46 K HN 0.265 nan 8.250 nan 0.000 0.440 47 S N 0.501 116.196 115.700 -0.008 0.000 2.447 47 S HA -0.078 4.390 4.470 -0.004 0.000 0.233 47 S C 1.893 176.484 174.600 -0.015 0.000 1.006 47 S CA 1.362 59.559 58.200 -0.004 0.000 0.957 47 S CB -0.215 62.995 63.200 0.017 0.000 0.773 47 S HN 0.343 nan 8.310 nan 0.000 0.507 48 T N 2.708 117.249 114.554 -0.021 0.000 2.857 48 T HA 0.056 4.404 4.350 -0.004 0.000 0.266 48 T C 1.698 176.368 174.700 -0.049 0.000 1.048 48 T CA 0.692 62.765 62.100 -0.045 0.000 1.139 48 T CB -0.198 68.640 68.868 -0.049 0.000 0.874 48 T HN 0.250 nan 8.240 nan 0.000 0.455 49 I N 1.341 121.900 120.570 -0.018 0.000 2.208 49 I HA -0.110 4.057 4.170 -0.004 0.000 0.245 49 I C 2.533 178.589 176.117 -0.102 0.000 1.097 49 I CA 0.993 62.283 61.300 -0.017 0.000 1.363 49 I CB -1.399 36.652 38.000 0.085 0.000 1.051 49 I HN 0.124 nan 8.210 nan 0.000 0.413 50 V N 1.107 120.972 119.914 -0.082 0.000 2.343 50 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 50 V C 2.522 178.539 176.094 -0.128 0.000 1.051 50 V CA 1.652 63.885 62.300 -0.112 0.000 1.036 50 V CB -0.693 31.096 31.823 -0.057 0.000 0.654 50 V HN 0.405 nan 8.190 nan 0.000 0.451 51 K N -0.475 119.889 120.400 -0.061 0.000 2.103 51 K HA -0.213 4.104 4.320 -0.004 0.000 0.207 51 K C 2.265 178.829 176.600 -0.061 0.000 1.048 51 K CA 1.331 57.627 56.287 0.015 0.000 0.930 51 K CB -0.227 32.273 32.500 0.000 0.000 0.716 51 K HN 0.452 nan 8.250 nan 0.000 0.444 52 Q N -0.093 119.619 119.800 -0.147 0.000 2.167 52 Q HA -0.065 4.273 4.340 -0.004 0.000 0.202 52 Q C 2.065 177.833 176.000 -0.387 0.000 0.970 52 Q CA 0.998 56.667 55.803 -0.223 0.000 0.855 52 Q CB -0.060 28.558 28.738 -0.200 0.000 0.911 52 Q HN 0.355 nan 8.270 nan 0.000 0.438 53 M N 0.502 119.809 119.600 -0.488 0.000 2.175 53 M HA -0.122 4.355 4.480 -0.004 0.000 0.264 53 M C 2.074 177.972 176.300 -0.669 0.000 1.063 53 M CA 1.272 56.100 55.300 -0.788 0.000 1.119 53 M CB -0.846 31.133 32.600 -1.035 0.000 1.377 53 M HN 0.122 nan 8.290 nan 0.000 0.415 54 K N 0.781 120.909 120.400 -0.453 0.000 2.057 54 K HA -0.109 4.208 4.320 -0.004 0.000 0.207 54 K C 1.869 178.257 176.600 -0.353 0.000 1.049 54 K CA 1.215 57.270 56.287 -0.386 0.000 0.931 54 K CB -0.080 32.191 32.500 -0.382 0.000 0.714 54 K HN 0.237 nan 8.250 nan 0.000 0.440 55 I N 0.665 121.064 120.570 -0.286 0.000 2.252 55 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 55 I C 2.110 178.046 176.117 -0.301 0.000 1.102 55 I CA 1.196 62.365 61.300 -0.218 0.000 1.385 55 I CB -0.060 37.864 38.000 -0.127 0.000 1.064 55 I HN 0.185 nan 8.210 nan 0.000 0.414 56 I N -0.899 119.393 120.570 -0.464 0.000 2.494 56 I HA -0.156 4.012 4.170 -0.004 0.000 0.250 56 I C 1.952 177.627 176.117 -0.737 0.000 1.112 56 I CA 0.984 61.885 61.300 -0.666 0.000 1.438 56 I CB -0.144 37.268 38.000 -0.980 0.000 1.111 56 I HN 0.240 nan 8.210 nan 0.000 0.431 57 H N -0.334 118.461 119.070 -0.458 0.000 3.241 57 H HA 0.367 4.920 4.556 -0.004 0.000 0.260 57 H C 1.105 176.286 175.328 -0.245 0.000 1.084 57 H CA 0.844 56.656 56.048 -0.393 0.000 1.203 57 H CB 0.268 29.616 29.762 -0.688 0.000 1.524 57 H HN 0.326 nan 8.280 nan 0.000 0.521 58 E N 0.477 120.556 120.200 -0.203 0.000 3.446 58 E HA 0.369 4.717 4.350 -0.004 0.000 0.229 58 E C 0.905 177.416 176.600 -0.149 0.000 0.740 58 E CA 0.295 56.611 56.400 -0.141 0.000 1.531 58 E CB -0.723 28.856 29.700 -0.202 0.000 1.891 58 E HN 0.253 nan 8.360 nan 0.000 0.383 59 D N -1.467 118.828 120.400 -0.174 0.000 2.350 59 D HA 0.430 5.067 4.640 -0.004 0.000 0.213 59 D C 1.282 177.472 176.300 -0.184 0.000 1.031 59 D CA 1.416 55.325 54.000 -0.151 0.000 0.861 59 D CB -0.313 40.409 40.800 -0.130 0.000 0.926 59 D HN 1.710 nan 8.370 nan 0.000 0.520 60 G N -0.830 107.813 108.800 -0.263 0.000 2.760 60 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.246 60 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.246 60 G C -0.519 174.156 174.900 -0.375 0.000 1.359 60 G CA -0.385 44.561 45.100 -0.257 0.000 0.861 60 G HN 0.596 nan 8.290 nan 0.000 0.541 61 Y N 1.676 121.920 120.300 -0.093 0.000 2.434 61 Y HA 0.530 5.077 4.550 -0.004 0.000 0.341 61 Y C 1.386 177.252 175.900 -0.057 0.000 0.965 61 Y CA 0.110 58.168 58.100 -0.071 0.000 1.205 61 Y CB 1.168 39.574 38.460 -0.091 0.000 1.121 61 Y HN 0.915 nan 8.280 nan 0.000 0.507 62 S N 0.922 116.646 115.700 0.040 0.000 2.587 62 S HA -0.030 4.437 4.470 -0.004 0.000 0.260 62 S C 1.366 175.991 174.600 0.042 0.000 1.353 62 S CA -0.273 57.941 58.200 0.022 0.000 0.995 62 S CB 0.983 64.181 63.200 -0.002 0.000 0.912 62 S HN 0.866 nan 8.310 nan 0.000 0.568 63 E N 0.509 120.716 120.200 0.010 0.000 2.077 63 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 63 E C 1.074 177.671 176.600 -0.005 0.000 0.989 63 E CA 1.598 57.994 56.400 -0.006 0.000 0.800 63 E CB -0.230 29.458 29.700 -0.020 0.000 0.746 63 E HN 0.742 nan 8.360 nan 0.000 0.452 64 D N 0.501 120.901 120.400 0.000 0.000 2.117 64 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 64 D C 1.765 178.078 176.300 0.023 0.000 0.987 64 D CA 1.090 55.090 54.000 -0.002 0.000 0.829 64 D CB -0.127 40.669 40.800 -0.006 0.000 0.961 64 D HN 0.357 nan 8.370 nan 0.000 0.460 65 E N -0.069 120.170 120.200 0.064 0.000 2.077 65 E HA -0.135 4.212 4.350 -0.004 0.000 0.193 65 E C 2.361 179.093 176.600 0.221 0.000 0.989 65 E CA 0.702 57.195 56.400 0.154 0.000 0.800 65 E CB -0.061 29.771 29.700 0.219 0.000 0.746 65 E HN 0.241 nan 8.360 nan 0.000 0.452 66 C N 1.119 120.501 119.300 0.136 0.000 2.413 66 C HA -0.139 4.318 4.460 -0.004 0.000 0.276 66 C C 2.400 177.396 174.990 0.009 0.000 1.248 66 C CA 0.791 59.840 59.018 0.051 0.000 1.742 66 C CB -0.627 27.086 27.740 -0.045 0.000 2.017 66 C HN 0.389 nan 8.230 nan 0.000 0.481 67 K N 0.251 120.629 120.400 -0.037 0.000 2.147 67 K HA -0.197 4.121 4.320 -0.004 0.000 0.205 67 K C 2.075 178.629 176.600 -0.077 0.000 1.049 67 K CA 1.321 57.553 56.287 -0.092 0.000 0.936 67 K CB -0.264 32.190 32.500 -0.078 0.000 0.722 67 K HN 0.607 nan 8.250 nan 0.000 0.446 68 Q N -0.604 119.171 119.800 -0.042 0.000 2.297 68 Q HA -0.160 4.177 4.340 -0.004 0.000 0.208 68 Q C 1.035 176.913 176.000 -0.204 0.000 0.981 68 Q CA 1.330 57.065 55.803 -0.113 0.000 0.876 68 Q CB -0.003 28.662 28.738 -0.122 0.000 0.921 68 Q HN 0.424 nan 8.270 nan 0.000 0.446 69 Y N -0.105 120.126 120.300 -0.114 0.000 2.490 69 Y HA 0.010 4.558 4.550 -0.004 0.000 0.281 69 Y C 2.026 177.816 175.900 -0.184 0.000 1.174 69 Y CA 0.288 58.310 58.100 -0.129 0.000 1.295 69 Y CB 0.251 38.630 38.460 -0.134 0.000 1.062 69 Y HN -0.020 nan 8.280 nan 0.000 0.522 70 K N 0.640 120.960 120.400 -0.133 0.000 2.032 70 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 70 K C 2.029 178.403 176.600 -0.375 0.000 1.048 70 K CA 2.079 58.179 56.287 -0.312 0.000 0.927 70 K CB -0.333 31.952 32.500 -0.358 0.000 0.712 70 K HN 0.288 nan 8.250 nan 0.000 0.441 71 V N -1.365 118.428 119.914 -0.202 0.000 2.490 71 V HA -0.150 3.968 4.120 -0.004 0.000 0.250 71 V C 2.022 178.083 176.094 -0.055 0.000 1.061 71 V CA 1.605 63.855 62.300 -0.084 0.000 1.064 71 V CB -0.487 31.313 31.823 -0.037 0.000 0.670 71 V HN 0.116 nan 8.190 nan 0.000 0.461 72 V N 0.075 119.945 119.914 -0.075 0.000 2.379 72 V HA -0.154 3.964 4.120 -0.004 0.000 0.245 72 V C 2.703 178.752 176.094 -0.075 0.000 1.044 72 V CA 1.896 64.178 62.300 -0.029 0.000 1.036 72 V CB -0.411 31.438 31.823 0.043 0.000 0.664 72 V HN 0.452 nan 8.190 nan 0.000 0.453 73 V N -0.770 119.052 119.914 -0.152 0.000 2.287 73 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 73 V C 2.341 178.282 176.094 -0.255 0.000 1.053 73 V CA 2.153 64.222 62.300 -0.384 0.000 1.027 73 V CB -0.808 30.836 31.823 -0.297 0.000 0.646 73 V HN 0.472 nan 8.190 nan 0.000 0.447 74 Y N 0.328 120.525 120.300 -0.172 0.000 2.145 74 Y HA -0.191 4.356 4.550 -0.004 0.000 0.286 74 Y C 2.995 178.814 175.900 -0.135 0.000 1.145 74 Y CA 1.328 59.340 58.100 -0.147 0.000 1.148 74 Y CB -1.340 37.074 38.460 -0.075 0.000 0.981 74 Y HN 0.293 nan 8.280 nan 0.000 0.507 75 S N 0.033 115.773 115.700 0.066 0.000 2.368 75 S HA -0.205 4.262 4.470 -0.004 0.000 0.225 75 S C 1.855 176.451 174.600 -0.007 0.000 1.030 75 S CA 1.645 59.858 58.200 0.020 0.000 0.999 75 S CB -0.540 62.672 63.200 0.020 0.000 0.844 75 S HN 0.609 nan 8.310 nan 0.000 0.459 76 N N -0.185 118.496 118.700 -0.031 0.000 2.104 76 N HA -0.102 4.635 4.740 -0.004 0.000 0.190 76 N C 1.700 177.205 175.510 -0.008 0.000 1.024 76 N CA 1.799 54.848 53.050 -0.003 0.000 0.853 76 N CB -0.323 38.166 38.487 0.003 0.000 1.008 76 N HN 0.433 nan 8.380 nan 0.000 0.424 77 T N 1.466 115.966 114.554 -0.090 0.000 2.674 77 T HA -0.075 4.272 4.350 -0.004 0.000 0.265 77 T C 2.031 176.676 174.700 -0.092 0.000 1.039 77 T CA 0.888 62.936 62.100 -0.088 0.000 1.150 77 T CB -0.227 68.562 68.868 -0.131 0.000 0.864 77 T HN 0.171 nan 8.240 nan 0.000 0.427 78 I N 0.889 121.409 120.570 -0.083 0.000 2.202 78 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 78 I C 2.877 178.946 176.117 -0.079 0.000 1.091 78 I CA 1.015 62.256 61.300 -0.099 0.000 1.368 78 I CB -0.346 37.599 38.000 -0.091 0.000 1.058 78 I HN 0.122 nan 8.210 nan 0.000 0.410 79 Q N 0.323 120.102 119.800 -0.035 0.000 2.170 79 Q HA -0.133 4.205 4.340 -0.004 0.000 0.203 79 Q C 2.450 178.462 176.000 0.020 0.000 0.976 79 Q CA 1.487 57.289 55.803 -0.003 0.000 0.858 79 Q CB -0.440 28.314 28.738 0.027 0.000 0.907 79 Q HN 0.436 nan 8.270 nan 0.000 0.433 80 S N 0.859 116.572 115.700 0.022 0.000 2.355 80 S HA -0.109 4.359 4.470 -0.004 0.000 0.222 80 S C 1.894 176.522 174.600 0.047 0.000 1.031 80 S CA 0.841 59.075 58.200 0.056 0.000 0.993 80 S CB -0.177 63.049 63.200 0.043 0.000 0.859 80 S HN 0.266 nan 8.310 nan 0.000 0.453 81 I N 1.876 122.429 120.570 -0.028 0.000 2.353 81 I HA -0.040 4.127 4.170 -0.004 0.000 0.248 81 I C 1.771 177.880 176.117 -0.014 0.000 1.119 81 I CA 0.923 62.219 61.300 -0.008 0.000 1.417 81 I CB -0.313 37.650 38.000 -0.061 0.000 1.078 81 I HN 0.234 nan 8.210 nan 0.000 0.421 82 I N 0.494 121.009 120.570 -0.093 0.000 2.163 82 I HA -0.341 3.826 4.170 -0.004 0.000 0.243 82 I C 2.611 178.746 176.117 0.029 0.000 1.085 82 I CA 1.462 62.673 61.300 -0.148 0.000 1.347 82 I CB -0.723 37.153 38.000 -0.207 0.000 1.044 82 I HN 0.284 nan 8.210 nan 0.000 0.408 83 A N 0.971 123.828 122.820 0.062 0.000 1.908 83 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 83 A C 2.278 179.858 177.584 -0.007 0.000 1.181 83 A CA 1.699 53.787 52.037 0.086 0.000 0.627 83 A CB -0.861 18.241 19.000 0.170 0.000 0.818 83 A HN 0.411 nan 8.150 nan 0.000 0.445 84 I N -0.166 120.454 120.570 0.082 0.000 2.202 84 I HA -0.214 3.953 4.170 -0.004 0.000 0.242 84 I C 2.192 178.293 176.117 -0.027 0.000 1.091 84 I CA 0.810 62.140 61.300 0.050 0.000 1.368 84 I CB -0.283 37.898 38.000 0.302 0.000 1.058 84 I HN 0.239 nan 8.210 nan 0.000 0.410 85 I N 0.698 121.313 120.570 0.074 0.000 2.179 85 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 85 I C 2.662 178.820 176.117 0.070 0.000 1.088 85 I CA 1.604 62.977 61.300 0.123 0.000 1.357 85 I CB -1.287 36.859 38.000 0.243 0.000 1.051 85 I HN 0.265 nan 8.210 nan 0.000 0.409 86 R N 0.601 121.162 120.500 0.101 0.000 2.091 86 R HA -0.161 4.177 4.340 -0.004 0.000 0.238 86 R C 2.281 178.527 176.300 -0.090 0.000 1.136 86 R CA 1.662 57.796 56.100 0.056 0.000 0.959 86 R CB -0.374 29.980 30.300 0.090 0.000 0.856 86 R HN 0.383 nan 8.270 nan 0.000 0.437 87 A N 0.690 123.359 122.820 -0.253 0.000 2.019 87 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 87 A C 2.078 179.520 177.584 -0.237 0.000 1.164 87 A CA 1.154 52.954 52.037 -0.395 0.000 0.644 87 A CB -0.377 17.894 19.000 -1.215 0.000 0.805 87 A HN 0.230 nan 8.150 nan 0.000 0.449 88 M N -0.553 118.931 119.600 -0.193 0.000 2.202 88 M HA -0.116 4.362 4.480 -0.004 0.000 0.262 88 M C 2.220 178.439 176.300 -0.136 0.000 1.063 88 M CA 1.266 56.468 55.300 -0.163 0.000 1.097 88 M CB -0.478 31.983 32.600 -0.231 0.000 1.382 88 M HN 0.520 nan 8.290 nan 0.000 0.413 89 G N 0.201 108.932 108.800 -0.114 0.000 2.434 89 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.214 89 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.214 89 G C 1.521 176.385 174.900 -0.059 0.000 1.202 89 G CA 0.803 45.854 45.100 -0.081 0.000 0.788 89 G HN 0.405 nan 8.290 nan 0.000 0.539 90 R N -0.411 120.056 120.500 -0.055 0.000 2.105 90 R HA -0.038 4.299 4.340 -0.004 0.000 0.239 90 R C 1.973 178.263 176.300 -0.017 0.000 1.135 90 R CA 1.158 57.241 56.100 -0.027 0.000 0.967 90 R CB -0.249 30.043 30.300 -0.014 0.000 0.861 90 R HN 0.333 nan 8.270 nan 0.000 0.442 91 L N 0.896 122.102 121.223 -0.028 0.000 2.567 91 L HA 0.142 4.480 4.340 -0.004 0.000 0.225 91 L C 0.984 177.843 176.870 -0.019 0.000 1.119 91 L CA 1.479 56.315 54.840 -0.006 0.000 0.871 91 L CB -0.140 41.928 42.059 0.015 0.000 1.036 91 L HN 0.301 nan 8.230 nan 0.000 0.459 92 K N 0.392 120.768 120.400 -0.039 0.000 3.162 92 K HA -0.207 4.111 4.320 -0.004 0.000 0.268 92 K C -0.013 176.557 176.600 -0.049 0.000 1.062 92 K CA 1.524 57.786 56.287 -0.041 0.000 0.769 92 K CB -3.164 29.322 32.500 -0.024 0.000 1.274 92 K HN 0.369 nan 8.250 nan 0.000 0.478 93 I N 1.325 121.847 120.570 -0.079 0.000 2.406 93 I HA 0.365 4.533 4.170 -0.004 0.000 0.290 93 I C -0.166 175.853 176.117 -0.163 0.000 0.999 93 I CA -1.120 60.126 61.300 -0.089 0.000 1.124 93 I CB 1.905 39.863 38.000 -0.070 0.000 1.289 93 I HN 0.307 nan 8.210 nan 0.000 0.441 94 D N 4.826 125.150 120.400 -0.127 0.000 2.294 94 D HA 0.332 4.969 4.640 -0.004 0.000 0.250 94 D C -0.310 175.910 176.300 -0.134 0.000 1.058 94 D CA -0.169 53.738 54.000 -0.155 0.000 0.950 94 D CB 1.225 42.001 40.800 -0.041 0.000 1.158 94 D HN 0.047 nan 8.370 nan 0.000 0.453 95 F N 0.477 120.438 119.950 0.018 0.000 2.553 95 F HA 0.156 4.680 4.527 -0.004 0.000 0.356 95 F C 1.946 177.751 175.800 0.009 0.000 1.142 95 F CA -0.085 57.925 58.000 0.017 0.000 1.322 95 F CB 0.356 39.367 39.000 0.020 0.000 1.126 95 F HN 0.413 nan 8.300 nan 0.000 0.599 96 G N 1.551 110.482 108.800 0.218 0.000 2.442 96 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.219 96 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.219 96 G C 0.093 175.049 174.900 0.093 0.000 1.141 96 G CA 0.498 45.664 45.100 0.110 0.000 0.763 96 G HN 0.608 nan 8.290 nan 0.000 0.554 97 E N -1.456 118.808 120.200 0.106 0.000 2.272 97 E HA 0.550 4.898 4.350 -0.004 0.000 0.269 97 E C 0.763 177.395 176.600 0.052 0.000 0.877 97 E CA -0.306 56.127 56.400 0.054 0.000 0.755 97 E CB 2.016 31.720 29.700 0.005 0.000 1.192 97 E HN 0.019 nan 8.360 nan 0.000 0.422 98 A N 2.654 125.505 122.820 0.052 0.000 1.948 98 A HA -0.223 4.094 4.320 -0.004 0.000 0.220 98 A C 2.074 179.643 177.584 -0.025 0.000 1.177 98 A CA 2.168 54.237 52.037 0.052 0.000 0.636 98 A CB -0.592 18.434 19.000 0.043 0.000 0.815 98 A HN 0.674 nan 8.150 nan 0.000 0.449 99 A N -0.570 122.217 122.820 -0.055 0.000 2.076 99 A HA -0.161 4.157 4.320 -0.004 0.000 0.220 99 A C 2.043 179.520 177.584 -0.180 0.000 1.160 99 A CA 1.346 53.331 52.037 -0.088 0.000 0.653 99 A CB -0.421 18.539 19.000 -0.066 0.000 0.801 99 A HN 0.428 nan 8.150 nan 0.000 0.455 100 R N -0.343 119.967 120.500 -0.317 0.000 2.189 100 R HA 0.026 4.364 4.340 -0.004 0.000 0.218 100 R C 2.254 178.090 176.300 -0.773 0.000 1.074 100 R CA 1.073 56.804 56.100 -0.615 0.000 0.991 100 R CB -1.096 28.646 30.300 -0.931 0.000 0.883 100 R HN 0.541 nan 8.270 nan 0.000 0.457 101 A N 1.613 124.137 122.820 -0.493 0.000 1.883 101 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 101 A C 1.559 179.107 177.584 -0.060 0.000 1.186 101 A CA 2.059 54.020 52.037 -0.126 0.000 0.624 101 A CB -0.489 18.558 19.000 0.079 0.000 0.822 101 A HN 0.263 nan 8.150 nan 0.000 0.444 102 D N -0.241 120.113 120.400 -0.077 0.000 2.183 102 D HA -0.080 4.557 4.640 -0.004 0.000 0.203 102 D C 1.317 177.589 176.300 -0.046 0.000 0.969 102 D CA 1.103 55.081 54.000 -0.037 0.000 0.842 102 D CB -0.130 40.649 40.800 -0.034 0.000 0.957 102 D HN 0.364 nan 8.370 nan 0.000 0.484 103 D N 0.487 120.823 120.400 -0.107 0.000 2.123 103 D HA -0.150 4.487 4.640 -0.004 0.000 0.196 103 D C 2.119 178.387 176.300 -0.053 0.000 0.992 103 D CA 1.215 55.157 54.000 -0.098 0.000 0.833 103 D CB -0.388 40.324 40.800 -0.146 0.000 0.954 103 D HN 0.181 nan 8.370 nan 0.000 0.455 104 A N 1.100 123.896 122.820 -0.041 0.000 1.883 104 A HA -0.220 4.097 4.320 -0.004 0.000 0.217 104 A C 2.208 179.958 177.584 0.276 0.000 1.186 104 A CA 1.511 53.629 52.037 0.136 0.000 0.624 104 A CB -0.484 18.702 19.000 0.310 0.000 0.822 104 A HN 0.141 nan 8.150 nan 0.000 0.444 105 R N -1.305 119.315 120.500 0.201 0.000 2.073 105 R HA -0.184 4.154 4.340 -0.004 0.000 0.234 105 R C 2.529 178.924 176.300 0.158 0.000 1.134 105 R CA 1.697 57.916 56.100 0.198 0.000 0.952 105 R CB -0.336 30.022 30.300 0.097 0.000 0.850 105 R HN 0.606 nan 8.270 nan 0.000 0.433 106 Q N 0.928 120.771 119.800 0.073 0.000 2.096 106 Q HA -0.176 4.161 4.340 -0.004 0.000 0.204 106 Q C 1.960 177.968 176.000 0.013 0.000 0.982 106 Q CA 1.450 57.271 55.803 0.029 0.000 0.850 106 Q CB -0.308 28.425 28.738 -0.009 0.000 0.901 106 Q HN 0.243 nan 8.270 nan 0.000 0.422 107 L N -0.607 120.603 121.223 -0.022 0.000 2.012 107 L HA -0.133 4.205 4.340 -0.004 0.000 0.210 107 L C 1.824 178.598 176.870 -0.160 0.000 1.073 107 L CA 1.831 56.589 54.840 -0.136 0.000 0.748 107 L CB -0.708 41.203 42.059 -0.248 0.000 0.891 107 L HN 0.263 nan 8.230 nan 0.000 0.431 108 F N -1.067 118.886 119.950 0.005 0.000 2.134 108 F HA -0.173 4.351 4.527 -0.004 0.000 0.299 108 F C 2.362 178.163 175.800 0.001 0.000 1.097 108 F CA 1.727 59.732 58.000 0.008 0.000 1.264 108 F CB -0.931 38.078 39.000 0.015 0.000 1.001 108 F HN -0.084 nan 8.300 nan 0.000 0.479 109 V N 0.127 120.141 119.914 0.166 0.000 2.307 109 V HA -0.267 3.851 4.120 -0.004 0.000 0.245 109 V C 2.282 178.400 176.094 0.040 0.000 1.045 109 V CA 1.527 63.880 62.300 0.087 0.000 1.024 109 V CB -0.755 31.104 31.823 0.060 0.000 0.651 109 V HN 0.301 nan 8.190 nan 0.000 0.449 110 L N 0.328 121.557 121.223 0.009 0.000 2.376 110 L HA -0.047 4.290 4.340 -0.004 0.000 0.219 110 L C 2.693 179.543 176.870 -0.035 0.000 1.133 110 L CA 0.867 55.693 54.840 -0.023 0.000 0.816 110 L CB -0.844 41.187 42.059 -0.048 0.000 0.933 110 L HN 0.355 nan 8.230 nan 0.000 0.449 111 A N 0.822 123.622 122.820 -0.034 0.000 2.009 111 A HA -0.237 4.081 4.320 -0.004 0.000 0.222 111 A C 2.337 179.907 177.584 -0.024 0.000 1.175 111 A CA 2.030 54.038 52.037 -0.048 0.000 0.651 111 A CB -1.095 17.881 19.000 -0.039 0.000 0.815 111 A HN 0.470 nan 8.150 nan 0.000 0.459 112 G N -1.752 107.045 108.800 -0.004 0.000 2.572 112 G HA2 0.002 3.959 3.960 -0.004 0.000 0.216 112 G HA3 0.002 3.959 3.960 -0.004 0.000 0.216 112 G C 1.625 176.522 174.900 -0.006 0.000 1.133 112 G CA 1.075 46.176 45.100 0.002 0.000 0.791 112 G HN 0.525 nan 8.290 nan 0.000 0.538 113 S N 0.394 116.082 115.700 -0.020 0.000 2.420 113 S HA 0.002 4.470 4.470 -0.004 0.000 0.237 113 S C 2.084 176.668 174.600 -0.027 0.000 1.023 113 S CA 1.454 59.637 58.200 -0.027 0.000 0.991 113 S CB -0.170 63.002 63.200 -0.045 0.000 0.792 113 S HN 0.510 nan 8.310 nan 0.000 0.488 114 A N 0.194 122.996 122.820 -0.030 0.000 2.545 114 A HA 0.353 4.671 4.320 -0.004 0.000 0.277 114 A C 1.318 178.944 177.584 0.070 0.000 1.301 114 A CA -0.399 51.637 52.037 -0.002 0.000 0.935 114 A CB 0.102 19.043 19.000 -0.097 0.000 1.093 114 A HN 0.495 nan 8.150 nan 0.000 0.519 115 E N -0.158 120.066 120.200 0.040 0.000 2.299 115 E HA -0.062 4.286 4.350 -0.004 0.000 0.193 115 E C 1.534 178.157 176.600 0.039 0.000 0.998 115 E CA 0.996 57.419 56.400 0.038 0.000 0.851 115 E CB 0.009 29.721 29.700 0.020 0.000 0.795 115 E HN 0.797 nan 8.360 nan 0.000 0.492 116 E N 0.989 121.214 120.200 0.042 0.000 2.476 116 E HA 0.194 4.542 4.350 -0.004 0.000 0.191 116 E C 1.312 177.952 176.600 0.067 0.000 1.064 116 E CA 0.574 56.997 56.400 0.039 0.000 0.866 116 E CB -0.659 29.058 29.700 0.028 0.000 0.952 116 E HN 0.316 nan 8.360 nan 0.000 0.492 117 G N -0.773 108.104 108.800 0.128 0.000 2.147 117 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.244 117 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.244 117 G C 0.300 175.402 174.900 0.337 0.000 1.005 117 G CA 0.237 45.468 45.100 0.219 0.000 0.713 117 G HN 0.928 nan 8.290 nan 0.000 0.515 118 V N 1.350 121.393 119.914 0.215 0.000 2.350 118 V HA 0.586 4.703 4.120 -0.004 0.000 0.285 118 V C 0.513 176.558 176.094 -0.081 0.000 1.014 118 V CA -0.479 61.895 62.300 0.125 0.000 0.831 118 V CB 1.728 33.585 31.823 0.055 0.000 1.000 118 V HN 0.453 nan 8.190 nan 0.000 0.433 119 M N 5.899 125.301 119.600 -0.329 0.000 2.108 119 M HA 0.309 4.786 4.480 -0.004 0.000 0.347 119 M C 0.668 176.822 176.300 -0.243 0.000 1.326 119 M CA -0.280 54.724 55.300 -0.493 0.000 1.126 119 M CB 0.824 32.871 32.600 -0.921 0.000 1.606 119 M HN 0.861 nan 8.290 nan 0.000 0.462 120 T N 3.222 117.675 114.554 -0.169 0.000 2.903 120 T HA 0.224 4.571 4.350 -0.004 0.000 0.314 120 T C -2.070 172.564 174.700 -0.109 0.000 1.078 120 T CA -1.285 60.752 62.100 -0.105 0.000 1.114 120 T CB 0.281 69.102 68.868 -0.079 0.000 0.987 120 T HN 0.492 nan 8.240 nan 0.000 0.548 121 P HA -0.125 nan 4.420 nan 0.000 0.217 121 P C 1.457 178.714 177.300 -0.071 0.000 1.148 121 P CA 1.058 64.116 63.100 -0.070 0.000 0.828 121 P CB 0.104 31.775 31.700 -0.048 0.000 0.783 122 E N -0.714 119.446 120.200 -0.066 0.000 2.051 122 E HA -0.190 4.158 4.350 -0.004 0.000 0.192 122 E C 1.843 178.397 176.600 -0.076 0.000 0.991 122 E CA 0.868 57.231 56.400 -0.061 0.000 0.799 122 E CB -0.516 29.154 29.700 -0.051 0.000 0.748 122 E HN 0.008 nan 8.360 nan 0.000 0.449 123 L N 1.113 122.279 121.223 -0.096 0.000 2.017 123 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 123 L C 2.297 179.089 176.870 -0.130 0.000 1.073 123 L CA 2.250 57.020 54.840 -0.117 0.000 0.745 123 L CB -0.985 40.986 42.059 -0.148 0.000 0.894 123 L HN 0.166 nan 8.230 nan 0.000 0.432 124 A N -0.656 122.078 122.820 -0.143 0.000 1.917 124 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 124 A C 2.322 179.849 177.584 -0.095 0.000 1.182 124 A CA 1.814 53.768 52.037 -0.139 0.000 0.633 124 A CB -1.524 17.393 19.000 -0.138 0.000 0.819 124 A HN 0.545 nan 8.150 nan 0.000 0.448 125 G N -1.035 107.718 108.800 -0.078 0.000 2.408 125 G HA2 0.003 3.961 3.960 -0.004 0.000 0.215 125 G HA3 0.003 3.961 3.960 -0.004 0.000 0.215 125 G C 1.495 176.363 174.900 -0.053 0.000 1.156 125 G CA 0.965 46.031 45.100 -0.057 0.000 0.793 125 G HN 0.292 nan 8.290 nan 0.000 0.535 126 V N 1.296 121.171 119.914 -0.064 0.000 2.287 126 V HA -0.195 3.923 4.120 -0.004 0.000 0.248 126 V C 2.795 178.856 176.094 -0.056 0.000 1.053 126 V CA 1.696 63.957 62.300 -0.065 0.000 1.027 126 V CB -0.341 31.438 31.823 -0.074 0.000 0.646 126 V HN 0.402 nan 8.190 nan 0.000 0.447 127 I N -0.628 119.903 120.570 -0.065 0.000 2.252 127 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 127 I C 2.587 178.714 176.117 0.017 0.000 1.102 127 I CA 1.575 62.844 61.300 -0.050 0.000 1.385 127 I CB -0.479 37.458 38.000 -0.105 0.000 1.064 127 I HN 0.273 nan 8.210 nan 0.000 0.414 128 K N 1.365 121.768 120.400 0.005 0.000 2.032 128 K HA -0.191 4.126 4.320 -0.004 0.000 0.209 128 K C 2.335 178.975 176.600 0.067 0.000 1.048 128 K CA 1.528 57.847 56.287 0.053 0.000 0.927 128 K CB -0.027 32.478 32.500 0.009 0.000 0.712 128 K HN 0.237 nan 8.250 nan 0.000 0.441 129 R N 0.393 120.902 120.500 0.015 0.000 2.081 129 R HA -0.099 4.238 4.340 -0.004 0.000 0.235 129 R C 2.504 178.808 176.300 0.007 0.000 1.131 129 R CA 1.285 57.381 56.100 -0.006 0.000 0.960 129 R CB -0.369 29.906 30.300 -0.042 0.000 0.856 129 R HN 0.222 nan 8.270 nan 0.000 0.436 130 L N -0.532 120.708 121.223 0.027 0.000 2.017 130 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 130 L C 2.476 179.452 176.870 0.176 0.000 1.073 130 L CA 1.290 56.173 54.840 0.072 0.000 0.745 130 L CB -0.539 41.564 42.059 0.074 0.000 0.894 130 L HN 0.438 nan 8.230 nan 0.000 0.432 131 W N 1.301 122.582 121.300 -0.032 0.000 2.392 131 W HA -0.178 4.480 4.660 -0.005 0.000 0.279 131 W C 2.108 178.602 176.519 -0.041 0.000 1.225 131 W CA 0.920 58.237 57.345 -0.047 0.000 1.233 131 W CB 0.081 29.492 29.460 -0.083 0.000 1.122 131 W HN 0.130 nan 8.180 nan 0.000 0.561 132 R N 0.103 120.576 120.500 -0.046 0.000 2.297 132 R HA -0.005 4.332 4.340 -0.004 0.000 0.197 132 R C 0.017 176.248 176.300 -0.115 0.000 0.943 132 R CA 0.161 56.166 56.100 -0.158 0.000 1.038 132 R CB -0.281 29.977 30.300 -0.071 0.000 0.957 132 R HN 0.045 nan 8.270 nan 0.000 0.484 133 D N -0.775 119.598 120.400 -0.046 0.000 2.382 133 D HA 0.046 4.684 4.640 -0.004 0.000 0.245 133 D C 1.287 177.586 176.300 -0.001 0.000 1.120 133 D CA 0.093 54.097 54.000 0.007 0.000 0.890 133 D CB 1.301 42.154 40.800 0.089 0.000 1.201 133 D HN 0.063 nan 8.370 nan 0.000 0.433 134 G N 2.250 111.058 108.800 0.013 0.000 2.403 134 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.216 134 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.216 134 G C 1.365 176.283 174.900 0.031 0.000 1.154 134 G CA 0.542 45.642 45.100 0.001 0.000 0.784 134 G HN 0.617 nan 8.290 nan 0.000 0.538 135 G N 0.811 109.656 108.800 0.074 0.000 2.459 135 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.217 135 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.217 135 G C 1.798 176.745 174.900 0.079 0.000 1.183 135 G CA 1.339 46.480 45.100 0.068 0.000 0.776 135 G HN 0.290 nan 8.290 nan 0.000 0.552 136 V N 0.522 120.525 119.914 0.148 0.000 2.324 136 V HA -0.234 3.883 4.120 -0.004 0.000 0.250 136 V C 3.003 179.183 176.094 0.143 0.000 1.060 136 V CA 2.049 64.455 62.300 0.176 0.000 1.042 136 V CB -0.448 31.514 31.823 0.231 0.000 0.650 136 V HN 0.307 nan 8.190 nan 0.000 0.450 137 Q N -0.506 119.312 119.800 0.029 0.000 2.119 137 Q HA -0.070 4.267 4.340 -0.004 0.000 0.201 137 Q C 2.450 178.519 176.000 0.114 0.000 0.972 137 Q CA 1.730 57.530 55.803 -0.004 0.000 0.847 137 Q CB -0.599 28.050 28.738 -0.148 0.000 0.903 137 Q HN 0.667 nan 8.270 nan 0.000 0.433 138 A N 0.207 123.073 122.820 0.075 0.000 1.902 138 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 138 A C 2.505 180.150 177.584 0.102 0.000 1.181 138 A CA 1.544 53.622 52.037 0.068 0.000 0.623 138 A CB -1.162 17.861 19.000 0.038 0.000 0.818 138 A HN 0.496 nan 8.150 nan 0.000 0.443 139 C N -1.615 117.767 119.300 0.137 0.000 2.429 139 C HA -0.090 4.367 4.460 -0.004 0.000 0.277 139 C C 2.428 177.618 174.990 0.335 0.000 1.262 139 C CA 1.116 60.254 59.018 0.201 0.000 1.733 139 C CB -1.571 26.251 27.740 0.138 0.000 2.010 139 C HN 0.667 nan 8.230 nan 0.000 0.483 140 F N 1.932 122.017 119.950 0.224 0.000 2.120 140 F HA -0.131 4.394 4.527 -0.003 0.000 0.300 140 F C 2.384 178.269 175.800 0.141 0.000 1.095 140 F CA 2.210 60.363 58.000 0.255 0.000 1.249 140 F CB -0.690 38.462 39.000 0.254 0.000 0.995 140 F HN 0.167 nan 8.300 nan 0.000 0.480 141 S N -0.009 115.656 115.700 -0.058 0.000 2.442 141 S HA -0.117 4.350 4.470 -0.004 0.000 0.236 141 S C 1.558 176.051 174.600 -0.178 0.000 1.007 141 S CA 1.004 59.104 58.200 -0.167 0.000 0.965 141 S CB -0.336 62.852 63.200 -0.020 0.000 0.773 141 S HN 0.394 nan 8.310 nan 0.000 0.504 142 R N 1.089 121.538 120.500 -0.086 0.000 2.586 142 R HA 0.173 4.511 4.340 -0.004 0.000 0.306 142 R C 1.655 177.841 176.300 -0.190 0.000 1.079 142 R CA 0.236 56.293 56.100 -0.072 0.000 1.083 142 R CB 0.099 30.424 30.300 0.043 0.000 1.306 142 R HN 0.399 nan 8.270 nan 0.000 0.567 143 S N 0.976 116.425 115.700 -0.419 0.000 2.469 143 S HA -0.225 4.243 4.470 -0.004 0.000 0.238 143 S C 1.902 176.043 174.600 -0.765 0.000 0.998 143 S CA 0.798 58.432 58.200 -0.943 0.000 0.957 143 S CB -0.170 62.628 63.200 -0.670 0.000 0.764 143 S HN 0.483 nan 8.310 nan 0.000 0.514 144 R N 1.521 121.770 120.500 -0.417 0.000 2.193 144 R HA -0.001 4.336 4.340 -0.004 0.000 0.229 144 R C 1.356 177.527 176.300 -0.215 0.000 1.110 144 R CA 1.567 57.494 56.100 -0.288 0.000 0.988 144 R CB -0.657 29.508 30.300 -0.225 0.000 0.871 144 R HN 0.517 nan 8.270 nan 0.000 0.458 145 E N 0.103 120.192 120.200 -0.184 0.000 2.502 145 E HA 0.010 4.358 4.350 -0.004 0.000 0.194 145 E C -0.456 176.217 176.600 0.122 0.000 1.062 145 E CA 0.301 56.696 56.400 -0.009 0.000 0.867 145 E CB 0.079 29.824 29.700 0.075 0.000 0.888 145 E HN 0.556 nan 8.360 nan 0.000 0.510 146 Y N -2.577 117.718 120.300 -0.008 0.000 3.059 146 Y HA 0.466 5.014 4.550 -0.004 0.000 0.301 146 Y C -0.938 174.970 175.900 0.013 0.000 1.677 146 Y CA -1.483 56.623 58.100 0.010 0.000 1.079 146 Y CB 0.676 39.151 38.460 0.026 0.000 1.534 146 Y HN -0.394 nan 8.280 nan 0.000 0.473 147 Q N 1.687 121.627 119.800 0.233 0.000 2.357 147 Q HA 0.518 4.856 4.340 -0.004 0.000 0.266 147 Q C -1.898 174.206 176.000 0.174 0.000 1.021 147 Q CA -0.453 55.420 55.803 0.115 0.000 0.784 147 Q CB 2.252 31.059 28.738 0.115 0.000 1.243 147 Q HN 0.699 nan 8.270 nan 0.000 0.465 148 L N 3.102 124.363 121.223 0.063 0.000 2.409 148 L HA 0.449 4.787 4.340 -0.004 0.000 0.272 148 L C -0.808 176.114 176.870 0.086 0.000 0.980 148 L CA -0.448 54.464 54.840 0.121 0.000 0.826 148 L CB 1.711 43.838 42.059 0.113 0.000 1.268 148 L HN 0.359 nan 8.230 nan 0.000 0.407 149 N N 2.747 121.515 118.700 0.113 0.000 2.356 149 N HA -0.046 4.691 4.740 -0.004 0.000 0.252 149 N C 0.509 176.076 175.510 0.096 0.000 1.241 149 N CA 0.183 53.293 53.050 0.100 0.000 0.861 149 N CB 0.526 39.085 38.487 0.120 0.000 1.075 149 N HN 0.572 nan 8.380 nan 0.000 0.461 150 D N 0.410 120.849 120.400 0.065 0.000 2.182 150 D HA -0.095 4.542 4.640 -0.004 0.000 0.201 150 D C 0.720 177.051 176.300 0.052 0.000 0.986 150 D CA 1.317 55.349 54.000 0.054 0.000 0.847 150 D CB 0.077 40.892 40.800 0.026 0.000 0.942 150 D HN 0.385 nan 8.370 nan 0.000 0.467 151 S N -0.057 115.661 115.700 0.029 0.000 2.593 151 S HA 0.198 4.666 4.470 -0.004 0.000 0.217 151 S C 1.820 176.438 174.600 0.030 0.000 0.966 151 S CA 0.263 58.428 58.200 -0.057 0.000 0.914 151 S CB 0.431 63.526 63.200 -0.175 0.000 0.776 151 S HN 0.297 nan 8.310 nan 0.000 0.523 152 A N 2.630 125.515 122.820 0.110 0.000 1.869 152 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 152 A C 2.388 179.899 177.584 -0.122 0.000 1.203 152 A CA 2.374 54.448 52.037 0.061 0.000 0.638 152 A CB -1.269 17.808 19.000 0.128 0.000 0.831 152 A HN 0.661 nan 8.150 nan 0.000 0.450 153 S N -1.976 113.695 115.700 -0.048 0.000 2.402 153 S HA -0.204 4.264 4.470 -0.004 0.000 0.229 153 S C 1.893 176.447 174.600 -0.076 0.000 1.021 153 S CA 1.377 59.493 58.200 -0.140 0.000 0.974 153 S CB -0.847 62.441 63.200 0.147 0.000 0.800 153 S HN 0.645 nan 8.310 nan 0.000 0.484 154 Y N 1.671 121.876 120.300 -0.159 0.000 2.114 154 Y HA -0.246 4.301 4.550 -0.004 0.000 0.282 154 Y C 2.022 177.776 175.900 -0.243 0.000 1.165 154 Y CA 1.894 59.850 58.100 -0.240 0.000 1.148 154 Y CB -0.658 37.562 38.460 -0.399 0.000 0.972 154 Y HN 0.239 nan 8.280 nan 0.000 0.504 155 Y N -0.491 119.743 120.300 -0.111 0.000 2.206 155 Y HA -0.117 4.431 4.550 -0.004 0.000 0.292 155 Y C 2.400 178.097 175.900 -0.339 0.000 1.123 155 Y CA 1.289 59.260 58.100 -0.216 0.000 1.142 155 Y CB -0.894 37.524 38.460 -0.070 0.000 1.006 155 Y HN 0.097 nan 8.280 nan 0.000 0.518 156 L N -0.093 120.927 121.223 -0.338 0.000 2.046 156 L HA -0.246 4.091 4.340 -0.004 0.000 0.208 156 L C 1.895 178.503 176.870 -0.436 0.000 1.077 156 L CA 1.236 55.644 54.840 -0.720 0.000 0.747 156 L CB -0.509 40.469 42.059 -1.803 0.000 0.896 156 L HN 0.224 nan 8.230 nan 0.000 0.432 157 N N -0.237 118.356 118.700 -0.178 0.000 2.381 157 N HA -0.134 4.604 4.740 -0.004 0.000 0.182 157 N C 0.492 175.957 175.510 -0.075 0.000 1.025 157 N CA 1.017 54.092 53.050 0.041 0.000 0.888 157 N CB -0.196 38.330 38.487 0.065 0.000 0.965 157 N HN 0.288 nan 8.380 nan 0.000 0.438 158 D N -0.040 120.250 120.400 -0.183 0.000 2.587 158 D HA 0.069 4.707 4.640 -0.004 0.000 0.233 158 D C 1.417 177.622 176.300 -0.158 0.000 1.213 158 D CA -0.243 53.645 54.000 -0.186 0.000 0.827 158 D CB 0.081 40.703 40.800 -0.296 0.000 1.006 158 D HN 0.031 nan 8.370 nan 0.000 0.490 159 L N 0.534 121.677 121.223 -0.133 0.000 2.056 159 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 159 L C 1.245 178.037 176.870 -0.130 0.000 1.078 159 L CA 1.850 56.604 54.840 -0.142 0.000 0.749 159 L CB -0.151 41.832 42.059 -0.127 0.000 0.901 159 L HN -0.100 nan 8.230 nan 0.000 0.433 160 D N -0.513 119.833 120.400 -0.091 0.000 2.116 160 D HA -0.257 4.381 4.640 -0.004 0.000 0.193 160 D C 2.280 178.529 176.300 -0.085 0.000 0.998 160 D CA 1.636 55.592 54.000 -0.074 0.000 0.836 160 D CB -0.185 40.587 40.800 -0.047 0.000 0.951 160 D HN 0.340 nan 8.370 nan 0.000 0.449 161 R N 0.605 121.047 120.500 -0.098 0.000 2.062 161 R HA -0.078 4.259 4.340 -0.004 0.000 0.231 161 R C 2.530 178.707 176.300 -0.205 0.000 1.136 161 R CA 1.349 57.397 56.100 -0.087 0.000 0.948 161 R CB -0.316 29.947 30.300 -0.062 0.000 0.845 161 R HN 0.357 nan 8.270 nan 0.000 0.430 162 I N -0.738 119.594 120.570 -0.397 0.000 2.830 162 I HA -0.038 4.130 4.170 -0.004 0.000 0.263 162 I C 1.699 177.523 176.117 -0.489 0.000 1.230 162 I CA 1.405 62.125 61.300 -0.967 0.000 1.480 162 I CB -0.145 37.384 38.000 -0.785 0.000 1.095 162 I HN 0.101 nan 8.210 nan 0.000 0.455 163 S N -0.298 115.266 115.700 -0.226 0.000 2.593 163 S HA 0.122 4.590 4.470 -0.004 0.000 0.217 163 S C 0.905 175.484 174.600 -0.036 0.000 0.966 163 S CA -0.417 57.701 58.200 -0.136 0.000 0.914 163 S CB -0.376 62.726 63.200 -0.164 0.000 0.776 163 S HN 0.432 nan 8.310 nan 0.000 0.523 164 Q N 2.256 122.061 119.800 0.009 0.000 2.392 164 Q HA 0.193 4.530 4.340 -0.004 0.000 0.262 164 Q C 1.506 177.578 176.000 0.122 0.000 1.003 164 Q CA 0.544 56.382 55.803 0.058 0.000 0.888 164 Q CB 1.056 29.838 28.738 0.072 0.000 1.260 164 Q HN 0.542 nan 8.270 nan 0.000 0.435 165 S N 1.596 117.347 115.700 0.084 0.000 2.399 165 S HA -0.209 4.259 4.470 -0.004 0.000 0.231 165 S C 0.930 175.600 174.600 0.116 0.000 1.022 165 S CA 1.487 59.743 58.200 0.095 0.000 0.983 165 S CB -0.222 63.010 63.200 0.053 0.000 0.803 165 S HN 0.732 nan 8.310 nan 0.000 0.480 166 N N 0.058 118.822 118.700 0.106 0.000 2.370 166 N HA 0.046 4.784 4.740 -0.004 0.000 0.198 166 N C 0.009 175.586 175.510 0.112 0.000 1.156 166 N CA -0.504 52.597 53.050 0.085 0.000 0.839 166 N CB -0.839 37.682 38.487 0.057 0.000 0.989 166 N HN 0.556 nan 8.380 nan 0.000 0.468 167 Y N 1.852 122.172 120.300 0.034 0.000 2.721 167 Y HA 0.167 4.714 4.550 -0.004 0.000 0.329 167 Y C -0.332 175.560 175.900 -0.014 0.000 1.211 167 Y CA -0.651 57.462 58.100 0.021 0.000 1.512 167 Y CB 0.200 38.695 38.460 0.058 0.000 1.249 167 Y HN 0.045 nan 8.280 nan 0.000 0.549 168 I N 9.598 129.865 120.570 -0.505 0.000 2.410 168 I HA 0.299 4.467 4.170 -0.004 0.000 0.286 168 I C -2.295 173.350 176.117 -0.786 0.000 1.009 168 I CA -2.350 58.600 61.300 -0.584 0.000 1.111 168 I CB 1.665 39.521 38.000 -0.240 0.000 1.262 168 I HN 0.531 nan 8.210 nan 0.000 0.443 169 P HA 0.003 nan 4.420 nan 0.000 0.264 169 P C 0.051 177.245 177.300 -0.176 0.000 1.183 169 P CA 0.048 62.888 63.100 -0.433 0.000 0.763 169 P CB 0.300 31.846 31.700 -0.256 0.000 0.807 170 T N -0.631 113.903 114.554 -0.034 0.000 2.788 170 T HA 0.089 4.437 4.350 -0.004 0.000 0.280 170 T C 1.236 175.889 174.700 -0.078 0.000 0.984 170 T CA -0.340 61.745 62.100 -0.024 0.000 0.972 170 T CB 0.585 69.478 68.868 0.041 0.000 1.039 170 T HN 0.418 nan 8.240 nan 0.000 0.530 171 Q N -0.302 119.446 119.800 -0.087 0.000 2.124 171 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 171 Q C 2.353 178.243 176.000 -0.183 0.000 0.977 171 Q CA 1.675 57.385 55.803 -0.156 0.000 0.850 171 Q CB -0.208 28.476 28.738 -0.090 0.000 0.901 171 Q HN 0.808 nan 8.270 nan 0.000 0.429 172 Q N 0.632 120.374 119.800 -0.096 0.000 2.079 172 Q HA -0.178 4.160 4.340 -0.004 0.000 0.200 172 Q C 1.255 177.189 176.000 -0.109 0.000 0.974 172 Q CA 2.061 57.799 55.803 -0.108 0.000 0.840 172 Q CB -0.139 28.581 28.738 -0.028 0.000 0.898 172 Q HN 0.427 nan 8.270 nan 0.000 0.430 173 D N -0.742 119.696 120.400 0.064 0.000 2.133 173 D HA -0.153 4.485 4.640 -0.004 0.000 0.195 173 D C 1.834 178.145 176.300 0.017 0.000 0.997 173 D CA 1.472 55.606 54.000 0.225 0.000 0.840 173 D CB -0.187 40.804 40.800 0.318 0.000 0.947 173 D HN 0.193 nan 8.370 nan 0.000 0.452 174 V N 0.871 120.639 119.914 -0.244 0.000 2.270 174 V HA -0.205 3.912 4.120 -0.004 0.000 0.245 174 V C 2.683 178.458 176.094 -0.531 0.000 1.043 174 V CA 1.081 63.018 62.300 -0.604 0.000 1.014 174 V CB -0.512 30.713 31.823 -0.996 0.000 0.645 174 V HN 0.186 nan 8.190 nan 0.000 0.447 175 L N -0.424 120.545 121.223 -0.425 0.000 2.081 175 L HA -0.181 4.157 4.340 -0.004 0.000 0.212 175 L C 2.699 179.416 176.870 -0.255 0.000 1.080 175 L CA 1.398 56.046 54.840 -0.319 0.000 0.754 175 L CB -0.523 41.375 42.059 -0.267 0.000 0.893 175 L HN 0.235 nan 8.230 nan 0.000 0.433 176 R N -0.081 120.252 120.500 -0.278 0.000 2.276 176 R HA 0.014 4.351 4.340 -0.004 0.000 0.203 176 R C 0.901 177.188 176.300 -0.022 0.000 1.017 176 R CA 0.572 56.494 56.100 -0.298 0.000 1.010 176 R CB -0.946 28.926 30.300 -0.713 0.000 0.900 176 R HN 0.452 nan 8.270 nan 0.000 0.469 177 T N -0.088 114.502 114.554 0.060 0.000 2.926 177 T HA 0.207 4.555 4.350 -0.004 0.000 0.307 177 T C 0.251 175.016 174.700 0.109 0.000 1.059 177 T CA -0.638 61.562 62.100 0.167 0.000 1.122 177 T CB 1.223 70.178 68.868 0.144 0.000 0.972 177 T HN -0.065 nan 8.240 nan 0.000 0.545 178 R N 1.633 122.215 120.500 0.137 0.000 2.288 178 R HA 0.568 4.906 4.340 -0.004 0.000 0.326 178 R C -1.743 174.614 176.300 0.094 0.000 0.959 178 R CA -0.766 55.394 56.100 0.100 0.000 0.834 178 R CB 0.517 30.878 30.300 0.101 0.000 1.157 178 R HN 0.602 nan 8.270 nan 0.000 0.470 179 V N 5.410 125.377 119.914 0.088 0.000 2.482 179 V HA 0.345 4.463 4.120 -0.004 0.000 0.295 179 V C -0.250 175.882 176.094 0.064 0.000 1.026 179 V CA -1.009 61.336 62.300 0.075 0.000 0.856 179 V CB 1.556 33.429 31.823 0.083 0.000 1.001 179 V HN 0.714 nan 8.190 nan 0.000 0.424 180 K N 3.046 123.480 120.400 0.058 0.000 2.412 180 K HA 0.263 4.581 4.320 -0.004 0.000 0.281 180 K C 0.056 176.691 176.600 0.058 0.000 1.027 180 K CA 0.049 56.371 56.287 0.059 0.000 0.989 180 K CB 0.519 33.053 32.500 0.058 0.000 0.935 180 K HN 0.746 nan 8.250 nan 0.000 0.475 181 T N 2.965 117.557 114.554 0.063 0.000 2.817 181 T HA 0.130 4.477 4.350 -0.004 0.000 0.293 181 T C -0.256 174.490 174.700 0.077 0.000 0.964 181 T CA -0.432 61.707 62.100 0.064 0.000 1.085 181 T CB 1.403 70.308 68.868 0.062 0.000 0.921 181 T HN 0.570 nan 8.240 nan 0.000 0.502 182 T N 1.948 116.544 114.554 0.069 0.000 2.824 182 T HA 0.646 4.993 4.350 -0.004 0.000 0.282 182 T C 0.440 175.188 174.700 0.079 0.000 0.993 182 T CA 0.844 62.991 62.100 0.077 0.000 0.967 182 T CB 0.355 69.260 68.868 0.060 0.000 0.960 182 T HN 1.112 nan 8.240 nan 0.000 0.441 183 G N 3.723 112.584 108.800 0.103 0.000 2.508 183 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.220 183 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.220 183 G C -0.988 173.981 174.900 0.114 0.000 1.287 183 G CA -0.238 44.922 45.100 0.099 0.000 0.916 183 G HN 0.948 nan 8.290 nan 0.000 0.574 184 I N 0.262 120.891 120.570 0.097 0.000 2.478 184 I HA 0.516 4.683 4.170 -0.004 0.000 0.287 184 I C -0.289 175.887 176.117 0.099 0.000 1.042 184 I CA -0.979 60.391 61.300 0.116 0.000 1.067 184 I CB 2.146 40.237 38.000 0.152 0.000 1.233 184 I HN 0.412 nan 8.210 nan 0.000 0.431 185 V N 5.450 125.409 119.914 0.076 0.000 2.409 185 V HA 0.345 4.462 4.120 -0.004 0.000 0.291 185 V C -0.128 175.932 176.094 -0.056 0.000 1.020 185 V CA -0.647 61.665 62.300 0.019 0.000 0.848 185 V CB 1.714 33.541 31.823 0.007 0.000 0.990 185 V HN 0.708 nan 8.190 nan 0.000 0.430 186 E N 3.336 123.451 120.200 -0.141 0.000 2.197 186 E HA 0.640 4.988 4.350 -0.004 0.000 0.281 186 E C -0.316 176.152 176.600 -0.220 0.000 0.995 186 E CA -0.274 55.888 56.400 -0.397 0.000 0.808 186 E CB 1.504 30.890 29.700 -0.523 0.000 1.093 186 E HN 0.892 nan 8.360 nan 0.000 0.394 187 T N 0.893 115.316 114.554 -0.218 0.000 2.864 187 T HA 0.487 4.835 4.350 -0.004 0.000 0.289 187 T C -0.474 174.182 174.700 -0.072 0.000 1.082 187 T CA -0.965 61.063 62.100 -0.119 0.000 1.009 187 T CB 1.521 70.325 68.868 -0.107 0.000 1.234 187 T HN 0.609 nan 8.240 nan 0.000 0.526 188 H N -0.533 118.484 119.070 -0.088 0.000 2.928 188 H HA 0.803 5.357 4.556 -0.004 0.000 0.371 188 H C -1.532 173.780 175.328 -0.027 0.000 1.186 188 H CA -1.219 54.696 56.048 -0.222 0.000 1.134 188 H CB 1.846 31.376 29.762 -0.386 0.000 1.824 188 H HN 0.933 nan 8.280 nan 0.000 0.554 189 F N -1.428 118.426 119.950 -0.160 0.000 2.770 189 F HA 0.565 5.089 4.527 -0.004 0.000 0.313 189 F C -1.805 174.025 175.800 0.050 0.000 1.154 189 F CA -0.872 57.083 58.000 -0.074 0.000 0.923 189 F CB 1.450 40.377 39.000 -0.122 0.000 1.301 189 F HN 0.543 nan 8.300 nan 0.000 0.449 190 T N 2.444 117.171 114.554 0.289 0.000 2.855 190 T HA 0.722 5.070 4.350 -0.004 0.000 0.281 190 T C -2.013 172.974 174.700 0.478 0.000 1.007 190 T CA -0.350 61.929 62.100 0.298 0.000 1.009 190 T CB 1.487 70.517 68.868 0.271 0.000 0.983 190 T HN 0.682 nan 8.240 nan 0.000 0.455 191 F N 2.705 122.812 119.950 0.263 0.000 2.639 191 F HA 0.337 4.861 4.527 -0.004 0.000 0.326 191 F C -0.513 175.420 175.800 0.220 0.000 1.150 191 F CA -1.465 56.664 58.000 0.215 0.000 1.057 191 F CB 1.039 40.066 39.000 0.047 0.000 1.300 191 F HN 0.631 nan 8.300 nan 0.000 0.486 192 K N 4.097 124.336 120.400 -0.268 0.000 3.148 192 K HA -0.199 4.119 4.320 -0.004 0.000 0.267 192 K C 0.343 176.880 176.600 -0.105 0.000 0.996 192 K CA 1.217 57.314 56.287 -0.316 0.000 0.737 192 K CB -2.083 30.067 32.500 -0.582 0.000 1.308 192 K HN 1.381 nan 8.250 nan 0.000 0.470 193 D N -0.679 119.722 120.400 0.002 0.000 2.911 193 D HA -0.212 4.426 4.640 -0.004 0.000 0.227 193 D C 0.086 176.392 176.300 0.011 0.000 1.164 193 D CA 1.789 55.802 54.000 0.021 0.000 0.782 193 D CB -1.569 39.227 40.800 -0.006 0.000 1.094 193 D HN 0.363 nan 8.370 nan 0.000 0.425 194 L N -1.282 119.959 121.223 0.030 0.000 2.334 194 L HA 0.686 5.024 4.340 -0.004 0.000 0.276 194 L C 0.038 176.922 176.870 0.024 0.000 1.014 194 L CA -1.292 53.515 54.840 -0.054 0.000 0.815 194 L CB 2.045 43.969 42.059 -0.224 0.000 1.268 194 L HN 0.344 nan 8.230 nan 0.000 0.428 195 Y N 2.468 122.661 120.300 -0.178 0.000 2.385 195 Y HA 0.411 4.959 4.550 -0.004 0.000 0.341 195 Y C -0.903 174.842 175.900 -0.258 0.000 0.965 195 Y CA -0.451 57.578 58.100 -0.118 0.000 1.180 195 Y CB 0.540 38.949 38.460 -0.085 0.000 1.139 195 Y HN 0.274 nan 8.280 nan 0.000 0.502 196 F N 5.067 124.590 119.950 -0.711 0.000 2.411 196 F HA 0.487 5.011 4.527 -0.004 0.000 0.355 196 F C 0.419 175.827 175.800 -0.653 0.000 1.117 196 F CA -0.269 57.317 58.000 -0.691 0.000 1.139 196 F CB 1.036 39.320 39.000 -1.194 0.000 1.120 196 F HN 0.529 nan 8.300 nan 0.000 0.493 197 K N 5.472 125.780 120.400 -0.153 0.000 2.347 197 K HA 0.573 4.890 4.320 -0.004 0.000 0.262 197 K C -0.839 175.763 176.600 0.004 0.000 1.052 197 K CA -0.573 55.670 56.287 -0.074 0.000 0.946 197 K CB 1.155 33.737 32.500 0.137 0.000 1.220 197 K HN 0.832 nan 8.250 nan 0.000 0.450 198 M N 2.710 122.233 119.600 -0.128 0.000 2.238 198 M HA 0.749 5.226 4.480 -0.004 0.000 0.350 198 M C -1.673 174.490 176.300 -0.228 0.000 1.138 198 M CA -0.788 54.512 55.300 -0.000 0.000 1.040 198 M CB 0.610 33.280 32.600 0.117 0.000 1.639 198 M HN 0.511 nan 8.290 nan 0.000 0.451 199 F N 2.873 122.840 119.950 0.028 0.000 2.477 199 F HA 0.396 4.921 4.527 -0.004 0.000 0.335 199 F C -0.386 175.385 175.800 -0.049 0.000 1.130 199 F CA -0.823 57.175 58.000 -0.004 0.000 0.948 199 F CB 1.276 40.272 39.000 -0.007 0.000 1.154 199 F HN 0.464 nan 8.300 nan 0.000 0.439 200 D N 2.913 123.357 120.400 0.073 0.000 2.256 200 D HA 0.620 5.258 4.640 -0.004 0.000 0.246 200 D C -1.130 175.173 176.300 0.005 0.000 1.042 200 D CA -0.302 53.702 54.000 0.007 0.000 0.841 200 D CB 1.887 42.685 40.800 -0.003 0.000 1.223 200 D HN 0.346 nan 8.370 nan 0.000 0.470 201 V N 0.346 120.226 119.914 -0.056 0.000 3.102 201 V HA 0.952 5.070 4.120 -0.004 0.000 0.312 201 V C 0.474 176.611 176.094 0.071 0.000 1.135 201 V CA -0.902 61.379 62.300 -0.031 0.000 1.022 201 V CB 1.377 33.014 31.823 -0.309 0.000 1.056 201 V HN 0.547 nan 8.190 nan 0.000 0.436 202 G N 0.305 109.224 108.800 0.198 0.000 2.432 202 G HA2 0.483 4.441 3.960 -0.004 0.000 0.257 202 G HA3 0.483 4.441 3.960 -0.004 0.000 0.257 202 G C 0.761 175.904 174.900 0.406 0.000 1.238 202 G CA 0.030 45.273 45.100 0.238 0.000 0.838 202 G HN 1.557 nan 8.290 nan 0.000 0.547 203 G N 0.488 109.465 108.800 0.295 0.000 2.796 203 G HA2 0.142 4.100 3.960 -0.004 0.000 0.210 203 G HA3 0.142 4.100 3.960 -0.004 0.000 0.210 203 G C 0.756 175.784 174.900 0.213 0.000 1.146 203 G CA -0.083 45.227 45.100 0.350 0.000 0.779 203 G HN 0.553 nan 8.290 nan 0.000 0.535 204 Q N 0.094 119.979 119.800 0.141 0.000 2.474 204 Q HA 0.342 4.679 4.340 -0.004 0.000 0.256 204 Q C 1.561 177.570 176.000 0.016 0.000 1.048 204 Q CA 0.022 55.870 55.803 0.075 0.000 0.922 204 Q CB 0.716 29.492 28.738 0.065 0.000 1.288 204 Q HN 0.187 nan 8.270 nan 0.000 0.484 205 R N 0.351 120.848 120.500 -0.006 0.000 2.113 205 R HA -0.233 4.104 4.340 -0.004 0.000 0.244 205 R C 2.075 178.334 176.300 -0.069 0.000 1.142 205 R CA 1.840 57.909 56.100 -0.053 0.000 0.953 205 R CB -0.531 29.756 30.300 -0.023 0.000 0.860 205 R HN 0.850 nan 8.270 nan 0.000 0.438 206 S N 0.781 116.467 115.700 -0.023 0.000 2.400 206 S HA -0.130 4.337 4.470 -0.004 0.000 0.232 206 S C 1.632 176.220 174.600 -0.020 0.000 1.025 206 S CA 1.019 59.210 58.200 -0.015 0.000 0.993 206 S CB -0.081 63.126 63.200 0.012 0.000 0.808 206 S HN 0.268 nan 8.310 nan 0.000 0.478 207 E N 1.408 121.603 120.200 -0.008 0.000 2.216 207 E HA 0.057 4.404 4.350 -0.004 0.000 0.192 207 E C 2.198 178.745 176.600 -0.089 0.000 0.988 207 E CA 0.350 56.776 56.400 0.043 0.000 0.834 207 E CB -0.212 29.592 29.700 0.173 0.000 0.772 207 E HN 0.644 nan 8.360 nan 0.000 0.479 208 R N 1.231 121.509 120.500 -0.369 0.000 2.148 208 R HA -0.080 4.257 4.340 -0.004 0.000 0.227 208 R C 2.329 178.305 176.300 -0.540 0.000 1.103 208 R CA 1.132 56.656 56.100 -0.961 0.000 0.983 208 R CB -0.258 29.456 30.300 -0.977 0.000 0.874 208 R HN 0.156 nan 8.270 nan 0.000 0.451 209 K N 1.192 121.444 120.400 -0.247 0.000 2.360 209 K HA -0.149 4.169 4.320 -0.004 0.000 0.201 209 K C 1.231 177.786 176.600 -0.075 0.000 1.046 209 K CA 1.425 57.630 56.287 -0.137 0.000 0.940 209 K CB -0.005 32.452 32.500 -0.072 0.000 0.748 209 K HN 0.100 nan 8.250 nan 0.000 0.465 210 K N -0.412 120.005 120.400 0.028 0.000 2.305 210 K HA -0.019 4.299 4.320 -0.004 0.000 0.199 210 K C 1.452 178.190 176.600 0.230 0.000 1.047 210 K CA 0.607 57.023 56.287 0.215 0.000 0.976 210 K CB -0.015 32.645 32.500 0.267 0.000 0.765 210 K HN 0.171 nan 8.250 nan 0.000 0.474 211 W N 1.367 122.563 121.300 -0.172 0.000 2.342 211 W HA -0.109 4.548 4.660 -0.005 0.000 0.297 211 W C 1.918 177.902 176.519 -0.891 0.000 1.213 211 W CA -0.040 57.110 57.345 -0.325 0.000 1.251 211 W CB -0.914 28.427 29.460 -0.199 0.000 1.136 211 W HN 0.039 nan 8.180 nan 0.000 0.526 212 I N 0.173 120.249 120.570 -0.823 0.000 2.300 212 I HA -0.369 3.799 4.170 -0.004 0.000 0.252 212 I C 2.552 178.264 176.117 -0.675 0.000 1.119 212 I CA 1.910 62.572 61.300 -1.064 0.000 1.384 212 I CB -0.553 37.088 38.000 -0.599 0.000 1.062 212 I HN 0.025 nan 8.210 nan 0.000 0.426 213 H N 0.025 118.906 119.070 -0.315 0.000 2.426 213 H HA -0.168 4.386 4.556 -0.004 0.000 0.298 213 H C 2.154 177.351 175.328 -0.219 0.000 1.107 213 H CA 1.755 57.686 56.048 -0.193 0.000 1.298 213 H CB -0.590 29.118 29.762 -0.090 0.000 1.377 213 H HN 0.637 nan 8.280 nan 0.000 0.519 214 C N -1.122 118.087 119.300 -0.151 0.000 2.884 214 C HA 0.292 4.749 4.460 -0.004 0.000 0.287 214 C C 1.689 176.614 174.990 -0.109 0.000 1.310 214 C CA -0.782 58.089 59.018 -0.244 0.000 1.725 214 C CB -1.591 25.940 27.740 -0.348 0.000 2.060 214 C HN 0.065 nan 8.230 nan 0.000 0.618 215 F N 1.855 121.568 119.950 -0.396 0.000 2.811 215 F HA 0.298 4.823 4.527 -0.004 0.000 0.301 215 F C 1.355 176.816 175.800 -0.564 0.000 1.151 215 F CA -0.146 57.575 58.000 -0.464 0.000 1.412 215 F CB -0.519 37.938 39.000 -0.905 0.000 1.113 215 F HN 0.439 nan 8.300 nan 0.000 0.579 216 E N -0.238 119.778 120.200 -0.308 0.000 2.259 216 E HA 0.362 4.710 4.350 -0.004 0.000 0.281 216 E C 0.910 177.524 176.600 0.024 0.000 1.037 216 E CA 0.189 56.513 56.400 -0.127 0.000 0.854 216 E CB 0.520 30.180 29.700 -0.067 0.000 1.051 216 E HN 0.325 nan 8.360 nan 0.000 0.409 217 G N 2.684 111.568 108.800 0.140 0.000 2.314 217 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.292 217 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.292 217 G C 0.015 174.969 174.900 0.089 0.000 1.059 217 G CA 0.000 45.169 45.100 0.115 0.000 0.982 217 G HN 0.388 nan 8.290 nan 0.000 0.505 218 V N 0.798 120.789 119.914 0.129 0.000 2.408 218 V HA 0.302 4.420 4.120 -0.004 0.000 0.267 218 V C 1.740 177.883 176.094 0.082 0.000 1.047 218 V CA 0.591 62.947 62.300 0.092 0.000 0.937 218 V CB 1.049 32.935 31.823 0.105 0.000 0.999 218 V HN 0.497 nan 8.190 nan 0.000 0.472 219 T N 3.301 117.882 114.554 0.044 0.000 2.812 219 T HA 0.185 4.532 4.350 -0.004 0.000 0.264 219 T C 0.629 175.339 174.700 0.016 0.000 1.042 219 T CA 1.278 63.391 62.100 0.022 0.000 1.140 219 T CB 0.156 69.014 68.868 -0.016 0.000 0.870 219 T HN 0.856 nan 8.240 nan 0.000 0.445 220 A N 0.207 123.034 122.820 0.011 0.000 2.574 220 A HA 0.715 5.033 4.320 -0.004 0.000 0.297 220 A C -1.574 175.982 177.584 -0.047 0.000 1.062 220 A CA -0.786 51.251 52.037 -0.001 0.000 0.686 220 A CB 1.181 20.200 19.000 0.031 0.000 1.285 220 A HN 0.299 nan 8.150 nan 0.000 0.403 221 I N 2.068 122.582 120.570 -0.093 0.000 2.406 221 I HA 0.392 4.559 4.170 -0.004 0.000 0.290 221 I C -0.781 175.289 176.117 -0.078 0.000 0.999 221 I CA -0.423 60.797 61.300 -0.134 0.000 1.124 221 I CB 1.834 39.679 38.000 -0.259 0.000 1.289 221 I HN 0.512 nan 8.210 nan 0.000 0.441 222 I N 6.327 126.818 120.570 -0.132 0.000 2.297 222 I HA 0.214 4.382 4.170 -0.004 0.000 0.291 222 I C -0.690 175.327 176.117 -0.167 0.000 1.033 222 I CA -0.316 60.810 61.300 -0.289 0.000 1.253 222 I CB 0.705 38.371 38.000 -0.557 0.000 1.396 222 I HN 0.416 nan 8.210 nan 0.000 0.476 223 F N 7.064 126.915 119.950 -0.165 0.000 2.385 223 F HA 0.404 4.929 4.527 -0.004 0.000 0.360 223 F C 0.076 175.839 175.800 -0.063 0.000 1.122 223 F CA -0.425 57.556 58.000 -0.031 0.000 1.090 223 F CB 0.490 39.600 39.000 0.184 0.000 1.150 223 F HN 0.380 nan 8.300 nan 0.000 0.472 224 C N 5.731 124.851 119.300 -0.300 0.000 2.388 224 C HA 0.712 5.170 4.460 -0.004 0.000 0.362 224 C C -0.239 174.669 174.990 -0.138 0.000 1.266 224 C CA -0.852 58.096 59.018 -0.117 0.000 2.028 224 C CB 0.582 28.271 27.740 -0.085 0.000 2.440 224 C HN 0.575 nan 8.230 nan 0.000 0.547 225 V N 3.057 122.939 119.914 -0.054 0.000 2.525 225 V HA 0.556 4.674 4.120 -0.004 0.000 0.299 225 V C 0.285 176.349 176.094 -0.049 0.000 1.034 225 V CA -0.412 61.840 62.300 -0.080 0.000 0.863 225 V CB 1.622 33.226 31.823 -0.364 0.000 0.999 225 V HN 1.035 nan 8.190 nan 0.000 0.423 226 A N 5.051 127.878 122.820 0.012 0.000 2.457 226 A HA 0.443 4.760 4.320 -0.004 0.000 0.298 226 A C 1.155 178.777 177.584 0.063 0.000 1.288 226 A CA -0.133 51.932 52.037 0.045 0.000 0.956 226 A CB -0.122 18.915 19.000 0.062 0.000 1.135 226 A HN 0.947 nan 8.150 nan 0.000 0.535 227 L N 2.488 123.730 121.223 0.033 0.000 2.081 227 L HA -0.238 4.100 4.340 -0.004 0.000 0.212 227 L C 2.568 179.619 176.870 0.303 0.000 1.080 227 L CA 1.933 56.760 54.840 -0.022 0.000 0.754 227 L CB -0.233 41.667 42.059 -0.265 0.000 0.893 227 L HN 0.864 nan 8.230 nan 0.000 0.433 228 S N -2.279 113.628 115.700 0.346 0.000 2.607 228 S HA -0.073 4.394 4.470 -0.004 0.000 0.224 228 S C 1.181 175.858 174.600 0.129 0.000 0.969 228 S CA 0.356 58.776 58.200 0.366 0.000 0.927 228 S CB -0.222 63.119 63.200 0.234 0.000 0.772 228 S HN 0.321 nan 8.310 nan 0.000 0.533 229 D N 1.667 122.151 120.400 0.139 0.000 2.348 229 D HA -0.005 4.632 4.640 -0.004 0.000 0.216 229 D C 1.459 177.763 176.300 0.007 0.000 0.970 229 D CA 0.502 54.532 54.000 0.049 0.000 0.889 229 D CB -0.398 40.459 40.800 0.096 0.000 0.912 229 D HN 0.798 nan 8.370 nan 0.000 0.524 230 Y N 0.711 121.056 120.300 0.075 0.000 2.384 230 Y HA -0.131 4.417 4.550 -0.003 0.000 0.289 230 Y C 1.007 176.873 175.900 -0.057 0.000 1.152 230 Y CA 1.265 59.374 58.100 0.014 0.000 1.258 230 Y CB -0.510 38.012 38.460 0.103 0.000 0.979 230 Y HN -0.092 nan 8.280 nan 0.000 0.549 231 D N -0.041 120.041 120.400 -0.529 0.000 2.501 231 D HA 0.164 4.801 4.640 -0.004 0.000 0.224 231 D C -0.147 176.000 176.300 -0.255 0.000 1.202 231 D CA -0.109 53.664 54.000 -0.378 0.000 0.829 231 D CB -0.575 39.913 40.800 -0.519 0.000 1.023 231 D HN 0.421 nan 8.370 nan 0.000 0.499 232 L N 0.439 121.539 121.223 -0.204 0.000 2.332 232 L HA 0.617 4.955 4.340 -0.004 0.000 0.269 232 L C 0.349 177.159 176.870 -0.099 0.000 1.016 232 L CA -1.551 53.205 54.840 -0.141 0.000 0.809 232 L CB 2.033 44.025 42.059 -0.112 0.000 1.280 232 L HN -0.106 nan 8.230 nan 0.000 0.447 233 V N -0.698 119.175 119.914 -0.069 0.000 2.881 233 V HA 0.492 4.610 4.120 -0.004 0.000 0.316 233 V C -0.050 176.039 176.094 -0.008 0.000 1.070 233 V CA -1.068 61.210 62.300 -0.037 0.000 0.976 233 V CB 1.707 33.515 31.823 -0.025 0.000 1.038 233 V HN 0.536 nan 8.190 nan 0.000 0.446 234 L N 2.834 124.064 121.223 0.010 0.000 2.499 234 L HA 0.260 4.597 4.340 -0.004 0.000 0.273 234 L C 1.924 178.812 176.870 0.031 0.000 1.195 234 L CA 0.469 55.326 54.840 0.028 0.000 0.882 234 L CB 0.864 42.947 42.059 0.039 0.000 1.133 234 L HN 0.998 nan 8.230 nan 0.000 0.483 235 A N 3.252 126.095 122.820 0.037 0.000 1.978 235 A HA -0.158 4.160 4.320 -0.004 0.000 0.220 235 A C 1.932 179.541 177.584 0.042 0.000 1.170 235 A CA 1.662 53.726 52.037 0.044 0.000 0.636 235 A CB -0.353 18.677 19.000 0.050 0.000 0.810 235 A HN 0.889 nan 8.150 nan 0.000 0.448 236 E N -0.909 119.315 120.200 0.040 0.000 2.479 236 E HA 0.003 4.350 4.350 -0.004 0.000 0.193 236 E C -0.736 175.883 176.600 0.032 0.000 1.049 236 E CA 0.624 57.045 56.400 0.036 0.000 0.870 236 E CB 0.090 29.811 29.700 0.034 0.000 0.944 236 E HN 0.373 nan 8.360 nan 0.000 0.492 237 D N 0.730 121.149 120.400 0.032 0.000 2.312 237 D HA 0.074 4.712 4.640 -0.004 0.000 0.229 237 D C -0.356 175.961 176.300 0.027 0.000 1.337 237 D CA -0.217 53.801 54.000 0.029 0.000 0.964 237 D CB 0.808 41.626 40.800 0.030 0.000 1.456 237 D HN -0.044 nan 8.370 nan 0.000 0.547 238 E N 1.186 121.401 120.200 0.026 0.000 2.511 238 E HA -0.036 4.311 4.350 -0.004 0.000 0.196 238 E C 0.085 176.695 176.600 0.016 0.000 1.066 238 E CA 0.512 56.926 56.400 0.022 0.000 0.871 238 E CB 0.534 30.251 29.700 0.029 0.000 0.863 238 E HN 0.307 nan 8.360 nan 0.000 0.520 239 E N 0.247 120.459 120.200 0.020 0.000 2.496 239 E HA 0.133 4.480 4.350 -0.004 0.000 0.200 239 E C -0.578 176.037 176.600 0.025 0.000 1.016 239 E CA -0.081 56.331 56.400 0.020 0.000 0.962 239 E CB 0.429 30.144 29.700 0.024 0.000 1.071 239 E HN 0.005 nan 8.360 nan 0.000 0.457 240 M N 1.536 121.149 119.600 0.022 0.000 2.134 240 M HA 0.289 4.767 4.480 -0.004 0.000 0.310 240 M C -0.998 175.299 176.300 -0.005 0.000 0.966 240 M CA -0.744 54.575 55.300 0.031 0.000 0.922 240 M CB 1.193 33.822 32.600 0.049 0.000 1.537 240 M HN -0.146 nan 8.290 nan 0.000 0.424 241 N N 3.725 122.390 118.700 -0.058 0.000 2.412 241 N HA 0.041 4.779 4.740 -0.004 0.000 0.258 241 N C 0.451 175.911 175.510 -0.083 0.000 1.236 241 N CA 0.498 53.438 53.050 -0.183 0.000 0.882 241 N CB 0.844 38.976 38.487 -0.592 0.000 1.066 241 N HN 0.803 nan 8.380 nan 0.000 0.465 242 R N 2.958 123.428 120.500 -0.050 0.000 2.096 242 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 242 R C 1.946 178.308 176.300 0.103 0.000 1.127 242 R CA 1.278 57.399 56.100 0.034 0.000 0.968 242 R CB -0.075 30.241 30.300 0.026 0.000 0.861 242 R HN 0.668 nan 8.270 nan 0.000 0.440 243 M N -0.410 119.236 119.600 0.076 0.000 2.200 243 M HA -0.129 4.349 4.480 -0.004 0.000 0.265 243 M C 1.653 178.112 176.300 0.265 0.000 1.066 243 M CA 1.636 57.062 55.300 0.210 0.000 1.127 243 M CB -0.025 32.689 32.600 0.190 0.000 1.379 243 M HN 0.244 nan 8.290 nan 0.000 0.420 244 H N -1.025 118.073 119.070 0.046 0.000 2.387 244 H HA -0.217 4.336 4.556 -0.005 0.000 0.299 244 H C 1.933 177.305 175.328 0.073 0.000 1.099 244 H CA 1.458 57.521 56.048 0.026 0.000 1.315 244 H CB 0.039 29.804 29.762 0.005 0.000 1.380 244 H HN 0.455 nan 8.280 nan 0.000 0.513 245 E N 0.775 121.112 120.200 0.228 0.000 2.051 245 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 245 E C 2.369 179.123 176.600 0.256 0.000 0.991 245 E CA 1.366 57.882 56.400 0.193 0.000 0.799 245 E CB -0.026 29.765 29.700 0.151 0.000 0.748 245 E HN 0.136 nan 8.360 nan 0.000 0.449 246 S N -0.320 115.578 115.700 0.330 0.000 2.383 246 S HA -0.117 4.351 4.470 -0.004 0.000 0.227 246 S C 1.877 176.820 174.600 0.572 0.000 1.026 246 S CA 1.349 59.856 58.200 0.513 0.000 0.981 246 S CB -0.235 63.302 63.200 0.561 0.000 0.818 246 S HN 0.309 nan 8.310 nan 0.000 0.472 247 M N 1.032 120.802 119.600 0.283 0.000 2.080 247 M HA -0.158 4.319 4.480 -0.004 0.000 0.260 247 M C 2.170 178.516 176.300 0.076 0.000 1.068 247 M CA 1.504 56.749 55.300 -0.092 0.000 1.109 247 M CB -0.422 31.997 32.600 -0.301 0.000 1.342 247 M HN 0.159 nan 8.290 nan 0.000 0.405 248 K N 0.111 120.576 120.400 0.109 0.000 2.032 248 K HA -0.195 4.123 4.320 -0.004 0.000 0.209 248 K C 1.917 178.608 176.600 0.150 0.000 1.048 248 K CA 1.249 57.594 56.287 0.097 0.000 0.927 248 K CB -0.416 32.139 32.500 0.091 0.000 0.712 248 K HN 0.146 nan 8.250 nan 0.000 0.441 249 L N 0.494 121.872 121.223 0.259 0.000 2.046 249 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 249 L C 2.039 179.099 176.870 0.318 0.000 1.077 249 L CA 1.513 56.568 54.840 0.357 0.000 0.747 249 L CB -0.563 41.815 42.059 0.531 0.000 0.896 249 L HN 0.071 nan 8.230 nan 0.000 0.432 250 F N 0.379 120.349 119.950 0.032 0.000 2.134 250 F HA -0.221 4.303 4.527 -0.005 0.000 0.299 250 F C 2.370 178.063 175.800 -0.177 0.000 1.097 250 F CA 1.873 59.605 58.000 -0.446 0.000 1.264 250 F CB -0.490 38.303 39.000 -0.345 0.000 1.001 250 F HN 0.290 nan 8.300 nan 0.000 0.479 251 D N -0.523 119.843 120.400 -0.056 0.000 2.106 251 D HA -0.229 4.408 4.640 -0.004 0.000 0.191 251 D C 2.438 178.664 176.300 -0.123 0.000 0.997 251 D CA 1.752 55.682 54.000 -0.118 0.000 0.834 251 D CB -0.551 40.230 40.800 -0.030 0.000 0.956 251 D HN 0.327 nan 8.370 nan 0.000 0.448 252 S N -0.886 114.804 115.700 -0.018 0.000 2.359 252 S HA -0.131 4.337 4.470 -0.004 0.000 0.224 252 S C 2.091 176.728 174.600 0.062 0.000 1.035 252 S CA 1.116 59.345 58.200 0.048 0.000 1.018 252 S CB -0.246 63.029 63.200 0.125 0.000 0.876 252 S HN 0.242 nan 8.310 nan 0.000 0.448 253 I N 1.130 121.724 120.570 0.040 0.000 2.233 253 I HA -0.098 4.069 4.170 -0.004 0.000 0.243 253 I C 2.845 178.926 176.117 -0.060 0.000 1.093 253 I CA 0.844 62.205 61.300 0.102 0.000 1.380 253 I CB -1.867 36.212 38.000 0.132 0.000 1.067 253 I HN 0.492 nan 8.210 nan 0.000 0.413 254 C N 1.996 121.014 119.300 -0.471 0.000 2.413 254 C HA -0.128 4.330 4.460 -0.004 0.000 0.277 254 C C 2.242 177.109 174.990 -0.204 0.000 1.265 254 C CA 1.051 59.749 59.018 -0.534 0.000 1.752 254 C CB -1.183 25.920 27.740 -1.061 0.000 1.998 254 C HN 0.495 nan 8.230 nan 0.000 0.489 255 N N 0.894 119.503 118.700 -0.151 0.000 2.280 255 N HA 0.047 4.785 4.740 -0.004 0.000 0.192 255 N C -0.068 175.425 175.510 -0.028 0.000 1.109 255 N CA 0.072 53.075 53.050 -0.078 0.000 0.855 255 N CB -0.516 37.919 38.487 -0.087 0.000 0.974 255 N HN 0.596 nan 8.380 nan 0.000 0.482 256 N N 1.926 120.641 118.700 0.026 0.000 2.483 256 N HA -0.029 4.709 4.740 -0.004 0.000 0.264 256 N C 1.141 176.584 175.510 -0.111 0.000 1.197 256 N CA 0.304 53.346 53.050 -0.013 0.000 0.927 256 N CB 1.076 39.570 38.487 0.011 0.000 1.065 256 N HN 0.173 nan 8.380 nan 0.000 0.461 257 K N 3.457 123.759 120.400 -0.163 0.000 2.283 257 K HA -0.131 4.186 4.320 -0.004 0.000 0.202 257 K C 1.793 178.213 176.600 -0.300 0.000 1.048 257 K CA 1.051 57.209 56.287 -0.215 0.000 0.948 257 K CB -0.998 31.353 32.500 -0.250 0.000 0.742 257 K HN 0.792 nan 8.250 nan 0.000 0.458 258 W N -0.750 120.253 121.300 -0.496 0.000 2.387 258 W HA 0.009 4.666 4.660 -0.005 0.000 0.272 258 W C 0.664 176.838 176.519 -0.576 0.000 1.224 258 W CA 0.399 57.338 57.345 -0.677 0.000 1.210 258 W CB 0.035 28.795 29.460 -1.167 0.000 1.125 258 W HN 0.307 nan 8.180 nan 0.000 0.572 259 F N -1.343 118.660 119.950 0.088 0.000 2.668 259 F HA 0.216 4.740 4.527 -0.005 0.000 0.301 259 F C 1.717 177.514 175.800 -0.005 0.000 1.106 259 F CA -0.414 57.592 58.000 0.011 0.000 1.289 259 F CB -1.131 37.831 39.000 -0.063 0.000 1.006 259 F HN -0.350 nan 8.300 nan 0.000 0.535 260 T N -0.237 114.373 114.554 0.095 0.000 2.699 260 T HA -0.167 4.180 4.350 -0.004 0.000 0.268 260 T C 1.636 176.374 174.700 0.064 0.000 1.036 260 T CA 1.742 63.869 62.100 0.046 0.000 1.147 260 T CB 0.008 68.871 68.868 -0.008 0.000 0.862 260 T HN 0.155 nan 8.240 nan 0.000 0.446 261 E N 0.700 120.949 120.200 0.081 0.000 2.481 261 E HA 0.143 4.490 4.350 -0.004 0.000 0.198 261 E C 0.371 177.027 176.600 0.094 0.000 1.027 261 E CA 0.093 56.537 56.400 0.074 0.000 0.900 261 E CB 0.206 29.940 29.700 0.057 0.000 0.993 261 E HN 0.345 nan 8.360 nan 0.000 0.482 262 T N 1.596 116.229 114.554 0.131 0.000 2.869 262 T HA 0.185 4.533 4.350 -0.004 0.000 0.295 262 T C 0.386 175.143 174.700 0.096 0.000 0.987 262 T CA -0.069 62.098 62.100 0.112 0.000 1.109 262 T CB 1.060 70.012 68.868 0.140 0.000 0.932 262 T HN -0.150 nan 8.240 nan 0.000 0.518 263 S N 3.702 119.453 115.700 0.086 0.000 2.481 263 S HA 0.166 4.633 4.470 -0.004 0.000 0.282 263 S C 0.353 175.039 174.600 0.143 0.000 1.243 263 S CA -0.548 57.743 58.200 0.152 0.000 1.078 263 S CB -0.147 63.089 63.200 0.060 0.000 0.916 263 S HN 0.406 nan 8.310 nan 0.000 0.495 264 I N 5.149 125.843 120.570 0.207 0.000 2.291 264 I HA 0.312 4.480 4.170 -0.004 0.000 0.290 264 I C -0.178 176.102 176.117 0.272 0.000 1.050 264 I CA -0.377 61.015 61.300 0.154 0.000 1.245 264 I CB 0.217 38.266 38.000 0.082 0.000 1.405 264 I HN 0.446 nan 8.210 nan 0.000 0.478 265 I N 7.142 127.836 120.570 0.207 0.000 2.354 265 I HA 0.295 4.463 4.170 -0.004 0.000 0.292 265 I C -0.275 175.931 176.117 0.149 0.000 0.989 265 I CA -0.561 60.867 61.300 0.214 0.000 1.188 265 I CB 1.752 39.803 38.000 0.084 0.000 1.342 265 I HN 0.316 nan 8.210 nan 0.000 0.457 266 L N 7.398 128.733 121.223 0.186 0.000 2.298 266 L HA 0.549 4.886 4.340 -0.004 0.000 0.284 266 L C -1.370 175.651 176.870 0.250 0.000 1.013 266 L CA -0.021 54.869 54.840 0.083 0.000 0.824 266 L CB 0.445 42.405 42.059 -0.164 0.000 1.221 266 L HN 0.223 nan 8.230 nan 0.000 0.418 267 F N 6.234 126.167 119.950 -0.027 0.000 2.335 267 F HA 0.350 4.874 4.527 -0.005 0.000 0.365 267 F C 0.108 175.809 175.800 -0.165 0.000 1.122 267 F CA -1.021 56.948 58.000 -0.052 0.000 1.151 267 F CB 0.712 39.714 39.000 0.003 0.000 1.282 267 F HN 0.288 nan 8.300 nan 0.000 0.513 268 L N 4.408 125.551 121.223 -0.133 0.000 2.401 268 L HA 0.132 4.469 4.340 -0.004 0.000 0.283 268 L C 0.484 177.324 176.870 -0.051 0.000 1.151 268 L CA -0.152 54.541 54.840 -0.246 0.000 0.942 268 L CB -0.417 41.315 42.059 -0.545 0.000 1.283 268 L HN 0.475 nan 8.230 nan 0.000 0.442 269 N N 2.505 121.204 118.700 -0.002 0.000 2.448 269 N HA 0.230 4.968 4.740 -0.004 0.000 0.274 269 N C -0.009 175.546 175.510 0.075 0.000 1.239 269 N CA -0.466 52.614 53.050 0.048 0.000 0.982 269 N CB 0.679 39.206 38.487 0.067 0.000 1.199 269 N HN 0.307 nan 8.380 nan 0.000 0.576 270 K N -0.787 119.663 120.400 0.082 0.000 3.071 270 K HA -0.251 4.066 4.320 -0.004 0.000 0.265 270 K C 0.636 177.357 176.600 0.202 0.000 1.060 270 K CA 0.904 57.258 56.287 0.113 0.000 0.767 270 K CB -1.213 31.353 32.500 0.109 0.000 1.241 270 K HN 0.718 nan 8.250 nan 0.000 0.486 271 K N 0.560 121.090 120.400 0.216 0.000 2.152 271 K HA -0.227 4.090 4.320 -0.004 0.000 0.206 271 K C 1.384 178.167 176.600 0.304 0.000 1.048 271 K CA 2.107 58.607 56.287 0.355 0.000 0.933 271 K CB -0.088 32.619 32.500 0.345 0.000 0.721 271 K HN 0.399 nan 8.250 nan 0.000 0.447 272 D N 1.949 122.439 120.400 0.151 0.000 2.097 272 D HA -0.196 4.442 4.640 -0.004 0.000 0.197 272 D C 2.202 178.572 176.300 0.117 0.000 0.984 272 D CA 1.041 55.089 54.000 0.080 0.000 0.826 272 D CB -0.534 40.281 40.800 0.025 0.000 0.973 272 D HN 0.342 nan 8.370 nan 0.000 0.460 273 L N -0.840 120.470 121.223 0.145 0.000 2.093 273 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 273 L C 2.647 179.639 176.870 0.202 0.000 1.085 273 L CA 0.834 55.760 54.840 0.143 0.000 0.755 273 L CB -0.513 41.620 42.059 0.125 0.000 0.904 273 L HN -0.066 nan 8.230 nan 0.000 0.435 274 F N 1.221 121.269 119.950 0.164 0.000 2.102 274 F HA -0.247 4.276 4.527 -0.006 0.000 0.298 274 F C 2.570 178.517 175.800 0.244 0.000 1.105 274 F CA 1.931 60.070 58.000 0.231 0.000 1.239 274 F CB -0.228 38.922 39.000 0.250 0.000 0.991 274 F HN 0.085 nan 8.300 nan 0.000 0.474 275 E N -0.109 120.255 120.200 0.274 0.000 2.097 275 E HA -0.263 4.085 4.350 -0.004 0.000 0.196 275 E C 2.063 178.658 176.600 -0.009 0.000 1.000 275 E CA 1.722 58.206 56.400 0.140 0.000 0.804 275 E CB -0.101 29.611 29.700 0.019 0.000 0.740 275 E HN 0.425 nan 8.360 nan 0.000 0.454 276 E N 0.409 120.616 120.200 0.010 0.000 2.046 276 E HA -0.157 4.191 4.350 -0.004 0.000 0.190 276 E C 1.962 178.549 176.600 -0.023 0.000 0.982 276 E CA 0.857 57.258 56.400 0.002 0.000 0.800 276 E CB -0.231 29.489 29.700 0.033 0.000 0.756 276 E HN 0.247 nan 8.360 nan 0.000 0.449 277 K N 0.639 121.021 120.400 -0.029 0.000 2.097 277 K HA -0.107 4.211 4.320 -0.004 0.000 0.205 277 K C 2.159 178.738 176.600 -0.034 0.000 1.050 277 K CA 0.581 56.855 56.287 -0.023 0.000 0.938 277 K CB -0.129 32.380 32.500 0.015 0.000 0.718 277 K HN -0.027 nan 8.250 nan 0.000 0.442 278 I N 2.119 122.569 120.570 -0.200 0.000 2.361 278 I HA -0.224 3.944 4.170 -0.004 0.000 0.251 278 I C 1.221 177.279 176.117 -0.098 0.000 1.133 278 I CA 1.582 62.728 61.300 -0.256 0.000 1.413 278 I CB -0.023 37.585 38.000 -0.653 0.000 1.073 278 I HN 0.084 nan 8.210 nan 0.000 0.424 279 K N 0.244 120.602 120.400 -0.070 0.000 2.515 279 K HA -0.108 4.210 4.320 -0.004 0.000 0.196 279 K C 1.597 178.192 176.600 -0.009 0.000 1.038 279 K CA 1.192 57.462 56.287 -0.028 0.000 0.967 279 K CB -0.123 32.365 32.500 -0.019 0.000 0.780 279 K HN 0.516 nan 8.250 nan 0.000 0.483 280 R N -1.634 118.865 120.500 -0.003 0.000 2.555 280 R HA 0.194 4.531 4.340 -0.004 0.000 0.312 280 R C -0.154 176.157 176.300 0.018 0.000 0.938 280 R CA -0.147 55.955 56.100 0.003 0.000 1.112 280 R CB 0.855 31.149 30.300 -0.010 0.000 1.535 280 R HN -0.096 nan 8.270 nan 0.000 0.525 281 S N 2.539 118.275 115.700 0.059 0.000 2.672 281 S HA 0.505 4.973 4.470 -0.004 0.000 0.291 281 S C -2.748 171.986 174.600 0.224 0.000 1.145 281 S CA -1.696 56.567 58.200 0.104 0.000 1.013 281 S CB 1.806 65.028 63.200 0.036 0.000 1.017 281 S HN 0.107 nan 8.310 nan 0.000 0.487 282 P HA 0.183 nan 4.420 nan 0.000 0.278 282 P C 0.766 178.197 177.300 0.217 0.000 1.238 282 P CA -0.585 62.610 63.100 0.158 0.000 0.794 282 P CB 0.834 32.603 31.700 0.116 0.000 0.955 283 L N 3.487 124.752 121.223 0.069 0.000 2.201 283 L HA -0.119 4.218 4.340 -0.004 0.000 0.212 283 L C 2.184 179.141 176.870 0.145 0.000 1.105 283 L CA 2.397 57.200 54.840 -0.062 0.000 0.775 283 L CB -1.660 40.227 42.059 -0.288 0.000 0.913 283 L HN 0.466 nan 8.230 nan 0.000 0.440 284 T N -3.348 111.329 114.554 0.204 0.000 2.946 284 T HA -0.210 4.137 4.350 -0.004 0.000 0.271 284 T C 1.974 176.772 174.700 0.162 0.000 1.104 284 T CA 1.479 63.702 62.100 0.206 0.000 1.114 284 T CB -0.809 68.157 68.868 0.163 0.000 0.867 284 T HN 0.396 nan 8.240 nan 0.000 0.513 285 I N 0.384 121.048 120.570 0.156 0.000 2.194 285 I HA -0.201 3.966 4.170 -0.004 0.000 0.246 285 I C 2.936 179.088 176.117 0.058 0.000 1.093 285 I CA 1.273 62.636 61.300 0.107 0.000 1.355 285 I CB -0.451 37.614 38.000 0.108 0.000 1.046 285 I HN 0.468 nan 8.210 nan 0.000 0.413 286 C N -0.440 118.892 119.300 0.053 0.000 2.538 286 C HA -0.022 4.436 4.460 -0.004 0.000 0.281 286 C C 0.988 175.911 174.990 -0.111 0.000 1.320 286 C CA -0.056 58.870 59.018 -0.155 0.000 1.714 286 C CB -0.480 27.080 27.740 -0.300 0.000 2.095 286 C HN 0.350 nan 8.230 nan 0.000 0.497 287 Y N 0.917 121.365 120.300 0.248 0.000 2.712 287 Y HA 0.339 4.885 4.550 -0.007 0.000 0.328 287 Y C -1.858 174.164 175.900 0.202 0.000 0.995 287 Y CA -1.881 56.369 58.100 0.251 0.000 1.283 287 Y CB 0.651 39.302 38.460 0.319 0.000 1.092 287 Y HN 0.229 nan 8.280 nan 0.000 0.519 288 P HA -0.132 nan 4.420 nan 0.000 0.225 288 P C 1.418 178.821 177.300 0.172 0.000 1.148 288 P CA 1.671 64.887 63.100 0.192 0.000 0.779 288 P CB 0.359 32.147 31.700 0.147 0.000 0.780 289 E N -1.302 119.023 120.200 0.208 0.000 2.481 289 E HA -0.094 4.254 4.350 -0.004 0.000 0.195 289 E C 0.357 177.028 176.600 0.117 0.000 1.047 289 E CA -0.267 56.225 56.400 0.154 0.000 0.867 289 E CB -1.267 28.536 29.700 0.172 0.000 0.858 289 E HN 0.280 nan 8.360 nan 0.000 0.513 290 Y N 1.883 122.162 120.300 -0.036 0.000 2.544 290 Y HA 0.274 4.827 4.550 0.005 0.000 0.330 290 Y C 1.458 177.246 175.900 -0.187 0.000 1.136 290 Y CA 0.855 58.777 58.100 -0.297 0.000 1.417 290 Y CB 1.189 39.413 38.460 -0.394 0.000 1.229 290 Y HN 0.014 nan 8.280 nan 0.000 0.532 291 T N 1.793 115.940 114.554 -0.678 0.000 3.132 291 T HA 0.404 4.751 4.350 -0.004 0.000 0.274 291 T C 0.778 175.031 174.700 -0.746 0.000 1.011 291 T CA 0.043 61.817 62.100 -0.544 0.000 0.899 291 T CB -0.304 68.402 68.868 -0.269 0.000 1.089 291 T HN 0.730 nan 8.240 nan 0.000 0.543 292 G N 1.132 109.024 108.800 -1.513 0.000 2.535 292 G HA2 0.510 4.467 3.960 -0.004 0.000 0.282 292 G HA3 0.510 4.467 3.960 -0.004 0.000 0.282 292 G C -0.395 174.164 174.900 -0.569 0.000 1.350 292 G CA -0.660 43.869 45.100 -0.951 0.000 1.039 292 G HN 0.353 nan 8.290 nan 0.000 0.509 293 S N -0.273 115.353 115.700 -0.123 0.000 2.601 293 S HA 0.180 4.647 4.470 -0.004 0.000 0.271 293 S C 0.393 175.090 174.600 0.162 0.000 1.305 293 S CA -0.570 57.636 58.200 0.011 0.000 1.022 293 S CB 0.859 64.070 63.200 0.018 0.000 0.940 293 S HN 0.474 nan 8.310 nan 0.000 0.525 294 N N 3.174 121.935 118.700 0.102 0.000 3.254 294 N HA 0.101 4.839 4.740 -0.004 0.000 0.308 294 N C -0.110 175.412 175.510 0.020 0.000 1.281 294 N CA 0.008 53.100 53.050 0.069 0.000 1.212 294 N CB -0.135 38.377 38.487 0.042 0.000 1.478 294 N HN 0.706 nan 8.380 nan 0.000 0.548 295 T N -3.716 110.864 114.554 0.043 0.000 2.924 295 T HA 0.205 4.553 4.350 -0.004 0.000 0.291 295 T C 1.094 175.833 174.700 0.065 0.000 1.045 295 T CA -0.813 61.315 62.100 0.045 0.000 1.015 295 T CB 1.547 70.452 68.868 0.060 0.000 1.103 295 T HN 0.198 nan 8.240 nan 0.000 0.496 296 Y N 1.524 121.818 120.300 -0.010 0.000 2.081 296 Y HA -0.172 4.376 4.550 -0.002 0.000 0.280 296 Y C 2.372 178.332 175.900 0.100 0.000 1.163 296 Y CA 2.098 60.239 58.100 0.069 0.000 1.135 296 Y CB -0.186 38.294 38.460 0.033 0.000 0.970 296 Y HN 0.705 nan 8.280 nan 0.000 0.498 297 E N 0.499 120.767 120.200 0.113 0.000 2.051 297 E HA -0.203 4.145 4.350 -0.004 0.000 0.192 297 E C 2.091 178.652 176.600 -0.064 0.000 0.991 297 E CA 1.784 58.180 56.400 -0.008 0.000 0.799 297 E CB -0.303 29.452 29.700 0.092 0.000 0.748 297 E HN 0.715 nan 8.360 nan 0.000 0.449 298 E N 0.558 120.775 120.200 0.029 0.000 2.046 298 E HA -0.050 4.298 4.350 -0.004 0.000 0.190 298 E C 2.061 178.736 176.600 0.126 0.000 0.982 298 E CA 0.822 57.282 56.400 0.099 0.000 0.800 298 E CB -0.058 29.727 29.700 0.141 0.000 0.756 298 E HN 0.171 nan 8.360 nan 0.000 0.449 299 A N 1.580 124.453 122.820 0.088 0.000 1.898 299 A HA -0.050 4.268 4.320 -0.004 0.000 0.216 299 A C 2.386 179.971 177.584 0.000 0.000 1.181 299 A CA 1.520 53.565 52.037 0.014 0.000 0.620 299 A CB -0.558 18.489 19.000 0.079 0.000 0.819 299 A HN 0.273 nan 8.150 nan 0.000 0.442 300 A N 0.049 122.800 122.820 -0.115 0.000 1.877 300 A HA 0.125 4.442 4.320 -0.004 0.000 0.216 300 A C 2.517 180.065 177.584 -0.060 0.000 1.186 300 A CA 2.199 54.023 52.037 -0.355 0.000 0.620 300 A CB -1.071 17.343 19.000 -0.976 0.000 0.822 300 A HN 1.060 nan 8.150 nan 0.000 0.443 301 A N -1.664 121.130 122.820 -0.044 0.000 1.902 301 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 301 A C 2.161 179.799 177.584 0.090 0.000 1.181 301 A CA 1.738 53.821 52.037 0.076 0.000 0.623 301 A CB -0.838 18.198 19.000 0.061 0.000 0.818 301 A HN 0.691 nan 8.150 nan 0.000 0.443 302 Y N 0.449 120.720 120.300 -0.048 0.000 2.181 302 Y HA -0.184 4.365 4.550 -0.003 0.000 0.288 302 Y C 2.052 177.854 175.900 -0.163 0.000 1.146 302 Y CA 1.760 59.795 58.100 -0.109 0.000 1.164 302 Y CB -0.258 38.075 38.460 -0.211 0.000 0.982 302 Y HN 0.282 nan 8.280 nan 0.000 0.515 303 I N 0.075 120.619 120.570 -0.042 0.000 2.208 303 I HA -0.375 3.793 4.170 -0.004 0.000 0.245 303 I C 2.608 178.752 176.117 0.046 0.000 1.097 303 I CA 1.881 63.196 61.300 0.026 0.000 1.363 303 I CB -0.560 37.483 38.000 0.072 0.000 1.051 303 I HN 0.333 nan 8.210 nan 0.000 0.413 304 Q N 0.332 120.133 119.800 0.000 0.000 2.061 304 Q HA -0.299 4.039 4.340 -0.004 0.000 0.204 304 Q C 2.556 178.527 176.000 -0.048 0.000 0.984 304 Q CA 2.379 58.156 55.803 -0.042 0.000 0.846 304 Q CB -0.319 28.422 28.738 0.005 0.000 0.902 304 Q HN 0.637 nan 8.270 nan 0.000 0.421 305 C N 0.837 120.071 119.300 -0.109 0.000 2.413 305 C HA -0.138 4.319 4.460 -0.004 0.000 0.276 305 C C 2.700 177.558 174.990 -0.220 0.000 1.248 305 C CA 1.229 60.146 59.018 -0.169 0.000 1.742 305 C CB -0.775 26.826 27.740 -0.231 0.000 2.017 305 C HN 0.610 nan 8.230 nan 0.000 0.481 306 Q N -0.350 119.245 119.800 -0.342 0.000 2.124 306 Q HA -0.098 4.239 4.340 -0.004 0.000 0.202 306 Q C 1.899 177.772 176.000 -0.213 0.000 0.977 306 Q CA 1.695 57.283 55.803 -0.358 0.000 0.850 306 Q CB -0.742 27.670 28.738 -0.543 0.000 0.901 306 Q HN 0.772 nan 8.270 nan 0.000 0.429 307 F N 1.188 121.050 119.950 -0.146 0.000 2.163 307 F HA -0.057 4.467 4.527 -0.004 0.000 0.297 307 F C 2.230 178.015 175.800 -0.026 0.000 1.094 307 F CA 0.955 58.883 58.000 -0.121 0.000 1.290 307 F CB -0.027 38.767 39.000 -0.343 0.000 1.017 307 F HN 0.127 nan 8.300 nan 0.000 0.483 308 E N -0.124 120.131 120.200 0.092 0.000 2.204 308 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 308 E C 1.422 178.049 176.600 0.045 0.000 0.989 308 E CA 1.036 57.482 56.400 0.078 0.000 0.824 308 E CB -0.157 29.544 29.700 0.001 0.000 0.756 308 E HN 0.315 nan 8.360 nan 0.000 0.477 309 D N 0.643 121.035 120.400 -0.013 0.000 2.263 309 D HA -0.110 4.528 4.640 -0.004 0.000 0.208 309 D C 1.707 177.995 176.300 -0.020 0.000 0.971 309 D CA 0.649 54.626 54.000 -0.038 0.000 0.867 309 D CB -0.009 40.739 40.800 -0.087 0.000 0.929 309 D HN 0.197 nan 8.370 nan 0.000 0.492 310 L N 0.191 121.423 121.223 0.016 0.000 2.465 310 L HA -0.061 4.276 4.340 -0.004 0.000 0.224 310 L C 0.958 177.818 176.870 -0.017 0.000 1.145 310 L CA -0.014 54.832 54.840 0.009 0.000 0.834 310 L CB -0.452 41.642 42.059 0.058 0.000 0.944 310 L HN -0.086 nan 8.230 nan 0.000 0.451 311 N N 1.455 120.158 118.700 0.006 0.000 2.427 311 N HA -0.040 4.698 4.740 -0.004 0.000 0.269 311 N C 0.669 176.154 175.510 -0.041 0.000 1.235 311 N CA 0.424 53.452 53.050 -0.037 0.000 0.934 311 N CB 0.541 39.021 38.487 -0.010 0.000 1.121 311 N HN 0.137 nan 8.380 nan 0.000 0.480 312 R N 1.570 122.037 120.500 -0.054 0.000 2.334 312 R HA 0.143 4.480 4.340 -0.004 0.000 0.220 312 R C -0.022 176.255 176.300 -0.039 0.000 0.917 312 R CA 0.041 56.116 56.100 -0.043 0.000 1.073 312 R CB 0.445 30.719 30.300 -0.044 0.000 1.056 312 R HN 0.191 nan 8.270 nan 0.000 0.506 313 R N 0.326 120.801 120.500 -0.041 0.000 2.795 313 R HA 0.228 4.565 4.340 -0.004 0.000 0.320 313 R C 0.356 176.636 176.300 -0.033 0.000 1.223 313 R CA -0.485 55.594 56.100 -0.035 0.000 1.305 313 R CB -0.071 30.208 30.300 -0.035 0.000 1.318 313 R HN 0.212 nan 8.270 nan 0.000 0.636 314 K N 0.462 120.843 120.400 -0.032 0.000 2.211 314 K HA -0.167 4.151 4.320 -0.004 0.000 0.204 314 K C 2.145 178.728 176.600 -0.028 0.000 1.047 314 K CA 2.038 58.306 56.287 -0.032 0.000 0.935 314 K CB -0.045 32.438 32.500 -0.029 0.000 0.728 314 K HN 0.669 nan 8.250 nan 0.000 0.452 315 D N -0.038 120.348 120.400 -0.023 0.000 2.312 315 D HA -0.060 4.577 4.640 -0.004 0.000 0.211 315 D C 1.704 177.995 176.300 -0.016 0.000 0.964 315 D CA 1.360 55.349 54.000 -0.018 0.000 0.877 315 D CB -0.244 40.546 40.800 -0.015 0.000 0.924 315 D HN 0.158 nan 8.370 nan 0.000 0.515 316 T N -1.962 112.581 114.554 -0.019 0.000 2.964 316 T HA 0.247 4.595 4.350 -0.004 0.000 0.249 316 T C 0.683 175.376 174.700 -0.012 0.000 1.000 316 T CA 0.251 62.343 62.100 -0.013 0.000 0.992 316 T CB 0.559 69.418 68.868 -0.016 0.000 1.087 316 T HN 0.311 nan 8.240 nan 0.000 0.489 317 K N 1.706 122.091 120.400 -0.025 0.000 2.513 317 K HA 0.313 4.631 4.320 -0.004 0.000 0.251 317 K C -1.320 175.233 176.600 -0.079 0.000 0.939 317 K CA -0.538 55.731 56.287 -0.031 0.000 0.793 317 K CB 1.586 34.071 32.500 -0.025 0.000 1.241 317 K HN -0.107 nan 8.250 nan 0.000 0.431 318 E N 3.294 123.412 120.200 -0.136 0.000 2.313 318 E HA 0.243 4.591 4.350 -0.004 0.000 0.272 318 E C -0.168 176.175 176.600 -0.428 0.000 1.038 318 E CA -0.626 55.570 56.400 -0.340 0.000 0.863 318 E CB 1.114 30.462 29.700 -0.587 0.000 1.060 318 E HN 0.393 nan 8.360 nan 0.000 0.402 319 I N 2.539 122.874 120.570 -0.392 0.000 2.378 319 I HA 0.164 4.332 4.170 -0.004 0.000 0.291 319 I C -0.463 175.412 176.117 -0.403 0.000 0.992 319 I CA -1.035 60.112 61.300 -0.256 0.000 1.154 319 I CB 0.190 38.200 38.000 0.016 0.000 1.315 319 I HN 0.346 nan 8.210 nan 0.000 0.448 320 Y N 4.235 124.580 120.300 0.074 0.000 2.594 320 Y HA 0.357 4.905 4.550 -0.003 0.000 0.342 320 Y C 0.829 176.774 175.900 0.075 0.000 1.010 320 Y CA -0.505 57.637 58.100 0.071 0.000 1.270 320 Y CB 0.482 39.023 38.460 0.135 0.000 1.125 320 Y HN 0.401 nan 8.280 nan 0.000 0.513 321 T N 3.879 118.426 114.554 -0.012 0.000 2.837 321 T HA 0.374 4.722 4.350 -0.004 0.000 0.285 321 T C -0.540 173.955 174.700 -0.342 0.000 0.984 321 T CA -0.631 61.396 62.100 -0.120 0.000 1.049 321 T CB 0.447 69.174 68.868 -0.236 0.000 0.947 321 T HN 0.509 nan 8.240 nan 0.000 0.472 322 H N 1.361 120.398 119.070 -0.056 0.000 2.771 322 H HA 0.307 4.861 4.556 -0.004 0.000 0.361 322 H C -1.004 174.167 175.328 -0.262 0.000 1.108 322 H CA -0.639 55.367 56.048 -0.070 0.000 1.201 322 H CB 1.359 31.111 29.762 -0.016 0.000 1.681 322 H HN 0.480 nan 8.280 nan 0.000 0.534 323 F N 1.989 121.985 119.950 0.076 0.000 2.420 323 F HA 0.249 4.772 4.527 -0.005 0.000 0.352 323 F C 1.101 176.892 175.800 -0.014 0.000 1.108 323 F CA -0.165 57.855 58.000 0.033 0.000 1.162 323 F CB 1.301 40.353 39.000 0.087 0.000 1.118 323 F HN 0.371 nan 8.300 nan 0.000 0.510 324 T N -0.139 114.462 114.554 0.078 0.000 2.906 324 T HA 0.469 4.816 4.350 -0.004 0.000 0.295 324 T C -1.255 173.449 174.700 0.007 0.000 1.061 324 T CA -0.956 61.105 62.100 -0.064 0.000 1.000 324 T CB 1.485 70.147 68.868 -0.342 0.000 1.103 324 T HN 0.718 nan 8.240 nan 0.000 0.486 325 C N 2.805 122.089 119.300 -0.026 0.000 2.294 325 C HA 0.781 5.239 4.460 -0.004 0.000 0.319 325 C C 1.770 176.729 174.990 -0.052 0.000 1.164 325 C CA -0.036 58.970 59.018 -0.020 0.000 1.497 325 C CB -1.170 26.557 27.740 -0.022 0.000 2.061 325 C HN 1.130 nan 8.230 nan 0.000 0.438 326 A N 3.537 126.332 122.820 -0.041 0.000 2.070 326 A HA -0.087 4.231 4.320 -0.004 0.000 0.220 326 A C 2.062 179.600 177.584 -0.076 0.000 1.159 326 A CA 2.282 54.293 52.037 -0.044 0.000 0.656 326 A CB -0.560 18.436 19.000 -0.008 0.000 0.800 326 A HN 1.118 nan 8.150 nan 0.000 0.453 327 T N -2.838 111.660 114.554 -0.093 0.000 3.129 327 T HA 0.064 4.411 4.350 -0.004 0.000 0.251 327 T C 0.315 174.944 174.700 -0.120 0.000 1.117 327 T CA 0.503 62.524 62.100 -0.131 0.000 1.034 327 T CB -0.111 68.650 68.868 -0.178 0.000 0.968 327 T HN 0.292 nan 8.240 nan 0.000 0.526 328 D N 1.315 121.659 120.400 -0.094 0.000 2.443 328 D HA 0.268 4.906 4.640 -0.004 0.000 0.221 328 D C 0.957 177.207 176.300 -0.083 0.000 1.097 328 D CA -0.239 53.712 54.000 -0.083 0.000 0.865 328 D CB 1.491 42.250 40.800 -0.069 0.000 1.034 328 D HN -0.015 nan 8.370 nan 0.000 0.511 329 T N 1.841 116.341 114.554 -0.090 0.000 2.635 329 T HA -0.215 4.132 4.350 -0.004 0.000 0.267 329 T C 1.857 176.510 174.700 -0.078 0.000 1.040 329 T CA 1.571 63.611 62.100 -0.099 0.000 1.156 329 T CB -0.009 68.796 68.868 -0.105 0.000 0.863 329 T HN 0.301 nan 8.240 nan 0.000 0.430 330 K N 1.507 121.873 120.400 -0.057 0.000 2.074 330 K HA -0.149 4.168 4.320 -0.004 0.000 0.209 330 K C 2.220 178.823 176.600 0.005 0.000 1.048 330 K CA 1.854 58.124 56.287 -0.027 0.000 0.926 330 K CB -0.994 31.485 32.500 -0.035 0.000 0.713 330 K HN 0.616 nan 8.250 nan 0.000 0.444 331 N N -0.442 118.244 118.700 -0.023 0.000 2.084 331 N HA -0.131 4.606 4.740 -0.004 0.000 0.190 331 N C 1.757 177.287 175.510 0.034 0.000 1.030 331 N CA 1.868 54.915 53.050 -0.006 0.000 0.849 331 N CB -0.110 38.349 38.487 -0.046 0.000 1.012 331 N HN 0.239 nan 8.380 nan 0.000 0.423 332 V N 1.420 121.318 119.914 -0.026 0.000 2.427 332 V HA -0.197 3.920 4.120 -0.004 0.000 0.248 332 V C 2.601 178.711 176.094 0.028 0.000 1.051 332 V CA 1.621 63.899 62.300 -0.036 0.000 1.048 332 V CB -0.667 31.111 31.823 -0.075 0.000 0.666 332 V HN 0.431 nan 8.190 nan 0.000 0.456 333 Q N -0.422 119.379 119.800 0.002 0.000 2.050 333 Q HA -0.258 4.080 4.340 -0.004 0.000 0.202 333 Q C 2.184 178.259 176.000 0.125 0.000 0.980 333 Q CA 2.320 58.127 55.803 0.006 0.000 0.840 333 Q CB -0.270 28.435 28.738 -0.056 0.000 0.898 333 Q HN 0.633 nan 8.270 nan 0.000 0.424 334 F N 0.147 120.102 119.950 0.007 0.000 2.102 334 F HA -0.212 4.313 4.527 -0.004 0.000 0.298 334 F C 1.909 177.721 175.800 0.021 0.000 1.105 334 F CA 1.474 59.492 58.000 0.031 0.000 1.239 334 F CB -0.280 38.729 39.000 0.015 0.000 0.991 334 F HN -0.076 nan 8.300 nan 0.000 0.474 335 V N -0.041 119.968 119.914 0.159 0.000 2.343 335 V HA -0.294 3.823 4.120 -0.004 0.000 0.247 335 V C 2.172 178.192 176.094 -0.123 0.000 1.051 335 V CA 2.116 64.354 62.300 -0.102 0.000 1.036 335 V CB -0.886 30.808 31.823 -0.216 0.000 0.654 335 V HN 0.461 nan 8.190 nan 0.000 0.451 336 F N 1.032 120.948 119.950 -0.057 0.000 2.234 336 F HA -0.164 4.360 4.527 -0.004 0.000 0.299 336 F C 2.339 178.193 175.800 0.089 0.000 1.087 336 F CA 1.913 59.938 58.000 0.043 0.000 1.340 336 F CB -0.304 38.720 39.000 0.040 0.000 1.031 336 F HN 0.266 nan 8.300 nan 0.000 0.500 337 D N 0.273 120.766 120.400 0.156 0.000 2.104 337 D HA -0.232 4.405 4.640 -0.004 0.000 0.194 337 D C 2.207 178.469 176.300 -0.063 0.000 0.994 337 D CA 1.456 55.563 54.000 0.179 0.000 0.830 337 D CB -0.096 40.780 40.800 0.125 0.000 0.959 337 D HN 0.366 nan 8.370 nan 0.000 0.452 338 A N 0.565 123.254 122.820 -0.217 0.000 1.902 338 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 338 A C 2.658 180.141 177.584 -0.169 0.000 1.181 338 A CA 1.449 53.359 52.037 -0.211 0.000 0.623 338 A CB -0.811 18.044 19.000 -0.241 0.000 0.818 338 A HN 0.244 nan 8.150 nan 0.000 0.443 339 V N -0.260 119.512 119.914 -0.237 0.000 2.343 339 V HA -0.233 3.884 4.120 -0.004 0.000 0.247 339 V C 2.750 178.680 176.094 -0.273 0.000 1.051 339 V CA 2.492 64.647 62.300 -0.242 0.000 1.036 339 V CB -1.204 30.447 31.823 -0.286 0.000 0.654 339 V HN 0.615 nan 8.190 nan 0.000 0.451 340 T N -0.537 113.826 114.554 -0.318 0.000 2.746 340 T HA -0.191 4.156 4.350 -0.004 0.000 0.267 340 T C 1.653 176.275 174.700 -0.131 0.000 1.039 340 T CA 1.634 63.635 62.100 -0.165 0.000 1.142 340 T CB -0.382 68.469 68.868 -0.029 0.000 0.866 340 T HN 0.463 nan 8.240 nan 0.000 0.444 341 D N 0.769 121.087 120.400 -0.137 0.000 2.123 341 D HA -0.066 4.572 4.640 -0.004 0.000 0.196 341 D C 2.250 178.467 176.300 -0.139 0.000 0.992 341 D CA 0.640 54.566 54.000 -0.123 0.000 0.833 341 D CB -0.581 40.158 40.800 -0.102 0.000 0.954 341 D HN 0.180 nan 8.370 nan 0.000 0.455 342 V N 1.082 120.883 119.914 -0.187 0.000 2.332 342 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 342 V C 2.497 178.444 176.094 -0.245 0.000 1.055 342 V CA 1.167 63.294 62.300 -0.289 0.000 1.038 342 V CB -0.333 31.170 31.823 -0.535 0.000 0.651 342 V HN 0.201 nan 8.190 nan 0.000 0.450 343 I N -0.542 119.912 120.570 -0.192 0.000 2.179 343 I HA -0.253 3.915 4.170 -0.004 0.000 0.242 343 I C 2.284 178.335 176.117 -0.110 0.000 1.088 343 I CA 1.747 62.968 61.300 -0.131 0.000 1.357 343 I CB -0.345 37.602 38.000 -0.088 0.000 1.051 343 I HN 0.228 nan 8.210 nan 0.000 0.409 344 I N 0.714 121.218 120.570 -0.110 0.000 2.127 344 I HA -0.352 3.815 4.170 -0.004 0.000 0.241 344 I C 2.624 178.693 176.117 -0.080 0.000 1.075 344 I CA 1.631 62.873 61.300 -0.097 0.000 1.334 344 I CB -0.401 37.539 38.000 -0.100 0.000 1.040 344 I HN 0.168 nan 8.210 nan 0.000 0.405 345 K N 0.631 120.982 120.400 -0.082 0.000 2.097 345 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 345 K C 1.649 178.221 176.600 -0.046 0.000 1.049 345 K CA 1.444 57.695 56.287 -0.060 0.000 0.933 345 K CB 0.014 32.477 32.500 -0.062 0.000 0.717 345 K HN 0.247 nan 8.250 nan 0.000 0.442 346 N N 0.609 119.273 118.700 -0.059 0.000 2.463 346 N HA -0.046 4.691 4.740 -0.004 0.000 0.181 346 N C 0.257 175.752 175.510 -0.025 0.000 1.078 346 N CA 0.592 53.625 53.050 -0.030 0.000 0.902 346 N CB 0.207 38.676 38.487 -0.029 0.000 0.970 346 N HN 0.130 nan 8.380 nan 0.000 0.451 347 N N 0.152 118.828 118.700 -0.041 0.000 2.273 347 N HA 0.202 4.940 4.740 -0.004 0.000 0.231 347 N C 0.077 175.566 175.510 -0.035 0.000 1.134 347 N CA -0.086 52.941 53.050 -0.037 0.000 0.856 347 N CB 0.512 38.967 38.487 -0.054 0.000 1.068 347 N HN 0.175 nan 8.380 nan 0.000 0.510 348 L N 0.000 121.205 121.223 -0.030 0.000 2.949 348 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 348 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 348 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502