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 1ldg_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGSDVVIVT AGFTKSXKEW NRLDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.593 177.584 0.015 0.000 1.274 18 A CA 0.000 52.045 52.037 0.014 0.000 0.836 18 A CB 0.000 19.009 19.000 0.015 0.000 0.831 19 P HA 0.113 nan 4.420 nan 0.000 0.249 19 P C 0.174 177.482 177.300 0.013 0.000 1.241 19 P CA 0.444 63.551 63.100 0.012 0.000 0.781 19 P CB 0.034 31.738 31.700 0.006 0.000 1.088 20 K N 0.990 121.400 120.400 0.016 0.000 2.382 20 K HA 0.399 4.718 4.320 -0.002 0.000 0.275 20 K C 0.153 176.769 176.600 0.026 0.000 1.009 20 K CA -0.492 55.806 56.287 0.018 0.000 0.970 20 K CB 0.356 32.868 32.500 0.019 0.000 0.934 20 K HN -0.006 nan 8.250 nan 0.000 0.479 21 A N 3.813 126.652 122.820 0.031 0.000 2.462 21 A HA 0.074 4.393 4.320 -0.002 0.000 0.243 21 A C -0.368 177.246 177.584 0.049 0.000 1.076 21 A CA 0.054 52.120 52.037 0.049 0.000 0.773 21 A CB 0.189 19.227 19.000 0.063 0.000 1.010 21 A HN 0.760 nan 8.150 nan 0.000 0.493 22 K N 2.638 123.072 120.400 0.055 0.000 2.263 22 K HA 0.553 4.873 4.320 -0.002 0.000 0.272 22 K C -1.401 175.233 176.600 0.056 0.000 1.033 22 K CA -0.253 56.062 56.287 0.047 0.000 0.884 22 K CB 0.421 32.945 32.500 0.040 0.000 1.107 22 K HN 0.629 nan 8.250 nan 0.000 0.460 23 I N 4.922 125.522 120.570 0.049 0.000 2.355 23 I HA 0.197 4.367 4.170 -0.002 0.000 0.288 23 I C -0.662 175.477 176.117 0.036 0.000 0.999 23 I CA -1.098 60.233 61.300 0.052 0.000 1.163 23 I CB 1.836 39.869 38.000 0.055 0.000 1.316 23 I HN 0.224 nan 8.210 nan 0.000 0.454 24 V N 7.548 127.480 119.914 0.030 0.000 2.350 24 V HA 0.311 4.430 4.120 -0.002 0.000 0.276 24 V C 0.208 176.317 176.094 0.026 0.000 1.028 24 V CA -0.523 61.789 62.300 0.020 0.000 0.860 24 V CB 1.326 33.146 31.823 -0.006 0.000 0.990 24 V HN 0.487 nan 8.190 nan 0.000 0.453 25 L N 5.870 127.115 121.223 0.038 0.000 2.302 25 L HA 0.361 4.700 4.340 -0.002 0.000 0.285 25 L C -0.130 176.790 176.870 0.083 0.000 1.090 25 L CA -0.472 54.392 54.840 0.040 0.000 0.866 25 L CB 1.040 43.111 42.059 0.020 0.000 1.244 25 L HN 0.379 nan 8.230 nan 0.000 0.435 26 V N 3.420 123.388 119.914 0.090 0.000 2.352 26 V HA 0.533 4.652 4.120 -0.002 0.000 0.253 26 V C 0.823 176.999 176.094 0.137 0.000 1.083 26 V CA -0.052 62.361 62.300 0.187 0.000 0.993 26 V CB -0.042 31.851 31.823 0.117 0.000 1.111 26 V HN 0.992 nan 8.190 nan 0.000 0.490 27 G N 3.464 112.323 108.800 0.098 0.000 3.313 27 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.659 27 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.659 27 G C -0.259 174.607 174.900 -0.057 0.000 1.286 27 G CA -0.427 44.663 45.100 -0.017 0.000 1.077 27 G HN 0.517 nan 8.290 nan 0.000 0.551 28 S N 1.253 116.881 115.700 -0.120 0.000 2.581 28 S HA 0.551 5.020 4.470 -0.002 0.000 0.245 28 S C 1.339 175.859 174.600 -0.134 0.000 1.115 28 S CA 0.248 58.374 58.200 -0.123 0.000 1.093 28 S CB 0.683 63.786 63.200 -0.162 0.000 0.853 28 S HN 1.294 nan 8.310 nan 0.000 0.479 29 G N 1.539 110.262 108.800 -0.129 0.000 2.666 29 G HA2 0.276 4.235 3.960 -0.002 0.000 0.207 29 G HA3 0.276 4.235 3.960 -0.002 0.000 0.207 29 G C 1.135 175.931 174.900 -0.174 0.000 1.481 29 G CA -0.270 44.738 45.100 -0.153 0.000 1.071 29 G HN 0.185 nan 8.290 nan 0.000 0.572 30 M N -0.368 119.086 119.600 -0.244 0.000 2.065 30 M HA -0.001 4.478 4.480 -0.002 0.000 0.259 30 M C 2.629 178.817 176.300 -0.186 0.000 1.069 30 M CA 1.259 56.316 55.300 -0.404 0.000 1.110 30 M CB -1.383 30.738 32.600 -0.798 0.000 1.328 30 M HN 0.390 nan 8.290 nan 0.000 0.405 31 I N -0.257 120.280 120.570 -0.055 0.000 2.226 31 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 31 I C 2.594 178.713 176.117 0.004 0.000 1.100 31 I CA 1.320 62.643 61.300 0.038 0.000 1.374 31 I CB -1.053 36.977 38.000 0.048 0.000 1.057 31 I HN 0.350 nan 8.210 nan 0.000 0.413 32 G N 0.728 109.509 108.800 -0.031 0.000 2.440 32 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.218 32 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.218 32 G C 1.084 175.963 174.900 -0.035 0.000 1.154 32 G CA 0.716 45.796 45.100 -0.032 0.000 0.767 32 G HN 0.494 nan 8.290 nan 0.000 0.552 36 M N 0.923 120.537 119.600 0.023 0.000 2.086 36 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 36 M C 2.362 178.669 176.300 0.012 0.000 1.067 36 M CA 2.528 57.839 55.300 0.019 0.000 1.116 36 M CB -0.385 32.226 32.600 0.018 0.000 1.348 36 M HN 0.513 nan 8.290 nan 0.000 0.407 37 A N -0.008 122.812 122.820 0.001 0.000 1.908 37 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 37 A C 2.173 179.755 177.584 -0.005 0.000 1.181 37 A CA 2.341 54.374 52.037 -0.006 0.000 0.627 37 A CB -1.213 17.773 19.000 -0.023 0.000 0.818 37 A HN 0.475 nan 8.150 nan 0.000 0.445 38 T N 0.567 115.119 114.554 -0.003 0.000 2.684 38 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 38 T C 1.803 176.507 174.700 0.006 0.000 1.036 38 T CA 1.589 63.689 62.100 -0.001 0.000 1.148 38 T CB -0.404 68.467 68.868 0.005 0.000 0.863 38 T HN 0.379 nan 8.240 nan 0.000 0.436 39 L N 0.036 121.266 121.223 0.012 0.000 2.093 39 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 39 L C 2.441 179.321 176.870 0.018 0.000 1.085 39 L CA 0.966 55.815 54.840 0.015 0.000 0.755 39 L CB -0.575 41.493 42.059 0.016 0.000 0.904 39 L HN 0.262 nan 8.230 nan 0.000 0.435 40 I N -0.769 119.812 120.570 0.018 0.000 2.226 40 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 40 I C 2.409 178.538 176.117 0.020 0.000 1.100 40 I CA 1.058 62.371 61.300 0.022 0.000 1.374 40 I CB -0.212 37.801 38.000 0.022 0.000 1.057 40 I HN 0.005 nan 8.210 nan 0.000 0.413 41 V N 0.093 120.015 119.914 0.013 0.000 2.358 41 V HA -0.248 3.872 4.120 -0.002 0.000 0.246 41 V C 2.478 178.584 176.094 0.020 0.000 1.047 41 V CA 1.501 63.809 62.300 0.013 0.000 1.035 41 V CB -0.691 31.133 31.823 0.001 0.000 0.658 41 V HN 0.429 nan 8.190 nan 0.000 0.452 42 Q N 0.473 120.284 119.800 0.019 0.000 2.096 42 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 42 Q C 2.070 178.093 176.000 0.039 0.000 0.982 42 Q CA 1.589 57.408 55.803 0.027 0.000 0.850 42 Q CB -0.283 28.468 28.738 0.022 0.000 0.901 42 Q HN 0.621 nan 8.270 nan 0.000 0.422 43 K N 0.310 120.729 120.400 0.032 0.000 2.404 43 K HA 0.026 4.345 4.320 -0.002 0.000 0.194 43 K C 0.212 176.832 176.600 0.032 0.000 1.023 43 K CA -0.026 56.281 56.287 0.032 0.000 1.094 43 K CB 0.172 32.687 32.500 0.026 0.000 0.841 43 K HN 0.081 nan 8.250 nan 0.000 0.523 44 N N 1.070 119.790 118.700 0.034 0.000 2.727 44 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 44 N C 0.226 175.752 175.510 0.027 0.000 1.048 44 N CA 0.106 53.176 53.050 0.032 0.000 0.714 44 N CB -0.900 37.610 38.487 0.039 0.000 0.959 44 N HN 0.070 nan 8.380 nan 0.000 0.544 45 L N -1.149 120.090 121.223 0.027 0.000 2.217 45 L HA 0.314 4.653 4.340 -0.002 0.000 0.211 45 L C 1.714 178.603 176.870 0.031 0.000 1.107 45 L CA 1.898 56.756 54.840 0.029 0.000 0.783 45 L CB -0.760 41.320 42.059 0.035 0.000 0.919 45 L HN 0.604 nan 8.230 nan 0.000 0.442 46 G N -2.535 106.283 108.800 0.030 0.000 2.337 46 G HA2 0.108 4.067 3.960 -0.002 0.000 0.298 46 G HA3 0.108 4.067 3.960 -0.002 0.000 0.298 46 G C -1.493 173.423 174.900 0.028 0.000 1.335 46 G CA -0.797 44.321 45.100 0.031 0.000 0.875 46 G HN -0.146 nan 8.290 nan 0.000 0.579 50 V N 5.242 125.164 119.914 0.013 0.000 2.378 50 V HA 0.505 4.624 4.120 -0.002 0.000 0.288 50 V C -0.283 175.819 176.094 0.013 0.000 1.016 50 V CA -0.452 61.856 62.300 0.013 0.000 0.840 50 V CB 1.756 33.595 31.823 0.027 0.000 0.994 50 V HN 0.687 nan 8.190 nan 0.000 0.431 51 L N 6.014 127.223 121.223 -0.023 0.000 2.288 51 L HA 0.439 4.778 4.340 -0.002 0.000 0.283 51 L C -0.451 176.375 176.870 -0.072 0.000 1.072 51 L CA -0.116 54.694 54.840 -0.049 0.000 0.862 51 L CB 0.358 42.360 42.059 -0.095 0.000 1.245 51 L HN 0.590 nan 8.230 nan 0.000 0.432 52 F N 3.928 123.784 119.950 -0.157 0.000 2.385 52 F HA 0.530 5.056 4.527 -0.001 0.000 0.336 52 F C -0.047 175.627 175.800 -0.211 0.000 1.100 52 F CA -0.001 57.877 58.000 -0.203 0.000 1.116 52 F CB 0.855 39.737 39.000 -0.196 0.000 1.166 52 F HN 0.382 nan 8.300 nan 0.000 0.511 53 D N 4.193 123.814 120.400 -1.299 0.000 2.653 53 D HA 0.159 4.798 4.640 -0.002 0.000 0.258 53 D C 0.083 175.762 176.300 -1.034 0.000 1.252 53 D CA -0.386 53.049 54.000 -0.941 0.000 0.777 53 D CB 2.086 42.600 40.800 -0.476 0.000 1.339 53 D HN 0.527 nan 8.370 nan 0.000 0.422 54 I N 1.082 121.276 120.570 -0.625 0.000 2.716 54 I HA -0.003 4.166 4.170 -0.002 0.000 0.259 54 I C 0.660 176.605 176.117 -0.286 0.000 1.172 54 I CA 0.733 61.788 61.300 -0.407 0.000 1.478 54 I CB 0.289 38.160 38.000 -0.214 0.000 1.104 54 I HN 0.207 nan 8.210 nan 0.000 0.439 55 V N 3.474 123.223 119.914 -0.275 0.000 2.508 55 V HA 0.060 4.179 4.120 -0.002 0.000 0.281 55 V C 0.476 176.460 176.094 -0.185 0.000 1.041 55 V CA -0.713 61.471 62.300 -0.193 0.000 1.016 55 V CB 0.238 31.957 31.823 -0.173 0.000 0.984 55 V HN 0.074 nan 8.190 nan 0.000 0.478 56 K N 4.669 124.996 120.400 -0.120 0.000 2.382 56 K HA 0.177 4.496 4.320 -0.002 0.000 0.275 56 K C 0.986 177.561 176.600 -0.041 0.000 1.009 56 K CA 0.087 56.329 56.287 -0.075 0.000 0.970 56 K CB 0.129 32.602 32.500 -0.044 0.000 0.934 56 K HN 0.759 nan 8.250 nan 0.000 0.479 57 N N 0.192 118.915 118.700 0.039 0.000 2.626 57 N HA -0.299 4.441 4.740 -0.002 0.000 0.225 57 N C 1.186 176.713 175.510 0.029 0.000 0.854 57 N CA 1.900 55.017 53.050 0.111 0.000 1.911 57 N CB -0.960 37.555 38.487 0.046 0.000 0.892 57 N HN 0.655 nan 8.380 nan 0.000 0.558 58 M N 1.168 120.735 119.600 -0.055 0.000 2.089 58 M HA -0.115 4.364 4.480 -0.002 0.000 0.257 58 M C -1.122 175.107 176.300 -0.119 0.000 1.071 58 M CA 2.491 57.740 55.300 -0.084 0.000 1.096 58 M CB -1.708 30.826 32.600 -0.110 0.000 1.330 58 M HN 0.081 nan 8.290 nan 0.000 0.403 59 P HA -0.134 nan 4.420 nan 0.000 0.218 59 P C 1.262 178.417 177.300 -0.242 0.000 1.149 59 P CA 1.358 64.300 63.100 -0.264 0.000 0.817 59 P CB -0.482 30.978 31.700 -0.400 0.000 0.785 60 H N -0.966 118.052 119.070 -0.086 0.000 2.357 60 H HA 0.010 4.565 4.556 -0.001 0.000 0.301 60 H C 2.241 177.530 175.328 -0.065 0.000 1.082 60 H CA 1.858 57.865 56.048 -0.068 0.000 1.342 60 H CB -1.059 28.669 29.762 -0.058 0.000 1.389 60 H HN 0.144 nan 8.280 nan 0.000 0.511 61 G N 1.263 110.093 108.800 0.051 0.000 2.433 61 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 61 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 61 G C 1.781 176.662 174.900 -0.031 0.000 1.186 61 G CA 0.557 45.661 45.100 0.007 0.000 0.779 61 G HN 0.322 nan 8.290 nan 0.000 0.543 62 K N 0.628 120.994 120.400 -0.056 0.000 2.057 62 K HA 0.020 4.339 4.320 -0.002 0.000 0.207 62 K C 2.953 179.504 176.600 -0.083 0.000 1.049 62 K CA 0.989 57.233 56.287 -0.071 0.000 0.931 62 K CB -0.243 32.206 32.500 -0.085 0.000 0.714 62 K HN 0.271 nan 8.250 nan 0.000 0.440 63 A N 1.578 124.349 122.820 -0.081 0.000 1.877 63 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 63 A C 2.118 179.627 177.584 -0.124 0.000 1.186 63 A CA 1.194 53.181 52.037 -0.083 0.000 0.620 63 A CB -0.569 18.397 19.000 -0.057 0.000 0.822 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 L N 0.407 121.561 121.223 -0.115 0.000 1.989 64 L HA -0.190 4.149 4.340 -0.002 0.000 0.211 64 L C 2.064 178.638 176.870 -0.493 0.000 1.071 64 L CA 2.804 57.519 54.840 -0.210 0.000 0.749 64 L CB -0.811 41.209 42.059 -0.064 0.000 0.890 64 L HN 0.498 nan 8.230 nan 0.000 0.431 65 D N -1.440 118.806 120.400 -0.258 0.000 2.106 65 D HA -0.204 4.435 4.640 -0.002 0.000 0.191 65 D C 1.908 178.068 176.300 -0.232 0.000 0.997 65 D CA 2.023 55.910 54.000 -0.187 0.000 0.834 65 D CB -0.139 40.629 40.800 -0.054 0.000 0.956 65 D HN 0.414 nan 8.370 nan 0.000 0.448 66 T N -0.691 113.757 114.554 -0.176 0.000 2.867 66 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 66 T C 2.051 176.666 174.700 -0.142 0.000 1.057 66 T CA 1.693 63.721 62.100 -0.120 0.000 1.136 66 T CB -0.496 68.324 68.868 -0.079 0.000 0.874 66 T HN 0.312 nan 8.240 nan 0.000 0.466 67 S N 1.745 117.308 115.700 -0.228 0.000 2.400 67 S HA -0.235 4.234 4.470 -0.002 0.000 0.232 67 S C 1.685 176.229 174.600 -0.093 0.000 1.025 67 S CA 1.358 59.460 58.200 -0.164 0.000 0.993 67 S CB -0.889 62.213 63.200 -0.163 0.000 0.808 67 S HN 0.738 nan 8.310 nan 0.000 0.478 68 H N 1.761 120.823 119.070 -0.013 0.000 2.456 68 H HA -0.022 4.533 4.556 -0.001 0.000 0.296 68 H C 2.620 177.928 175.328 -0.032 0.000 1.079 68 H CA 1.335 57.370 56.048 -0.021 0.000 1.322 68 H CB -0.439 29.311 29.762 -0.020 0.000 1.388 68 H HN 0.736 nan 8.280 nan 0.000 0.538 69 T N -1.191 113.394 114.554 0.050 0.000 3.025 69 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 69 T C 1.755 176.444 174.700 -0.019 0.000 1.126 69 T CA 0.820 62.923 62.100 0.005 0.000 1.105 69 T CB -0.141 68.721 68.868 -0.010 0.000 0.884 69 T HN 0.363 nan 8.240 nan 0.000 0.522 70 N N 1.161 119.860 118.700 -0.003 0.000 2.192 70 N HA -0.091 4.648 4.740 -0.002 0.000 0.188 70 N C 1.830 177.322 175.510 -0.031 0.000 1.013 70 N CA 1.337 54.384 53.050 -0.005 0.000 0.863 70 N CB -0.323 38.172 38.487 0.013 0.000 0.990 70 N HN 0.365 nan 8.380 nan 0.000 0.430 71 V N 1.411 121.303 119.914 -0.035 0.000 2.270 71 V HA -0.173 3.947 4.120 -0.002 0.000 0.245 71 V C 1.679 177.650 176.094 -0.204 0.000 1.043 71 V CA 1.272 63.527 62.300 -0.075 0.000 1.014 71 V CB -0.387 31.410 31.823 -0.044 0.000 0.645 71 V HN 0.200 nan 8.190 nan 0.000 0.447 72 M N 0.072 119.556 119.600 -0.193 0.000 2.834 72 M HA -0.009 4.470 4.480 -0.002 0.000 0.208 72 M C -0.343 175.671 176.300 -0.477 0.000 1.062 72 M CA 1.215 56.339 55.300 -0.294 0.000 1.049 72 M CB -1.038 31.470 32.600 -0.153 0.000 1.768 72 M HN 0.526 nan 8.290 nan 0.000 0.506 73 Y N -3.692 116.615 120.300 0.013 0.000 3.321 73 Y HA 0.287 4.836 4.550 -0.002 0.000 0.234 73 Y C 0.330 176.236 175.900 0.010 0.000 0.930 73 Y CA -0.796 57.310 58.100 0.011 0.000 1.217 73 Y CB -0.532 37.933 38.460 0.008 0.000 1.278 73 Y HN -0.075 nan 8.280 nan 0.000 0.689 74 S N 0.800 116.567 115.700 0.111 0.000 2.767 74 S HA 0.512 4.981 4.470 -0.002 0.000 0.300 74 S C -0.299 174.333 174.600 0.053 0.000 1.123 74 S CA -0.718 57.528 58.200 0.077 0.000 0.992 74 S CB 1.340 64.572 63.200 0.053 0.000 1.138 74 S HN 0.323 nan 8.310 nan 0.000 0.550 75 N N 0.712 119.437 118.700 0.041 0.000 2.697 75 N HA 0.304 5.043 4.740 -0.002 0.000 0.253 75 N C -1.938 173.587 175.510 0.025 0.000 1.604 75 N CA -0.172 52.897 53.050 0.032 0.000 0.772 75 N CB 0.095 38.602 38.487 0.033 0.000 1.267 75 N HN 0.453 nan 8.380 nan 0.000 0.510 76 C N 1.694 121.006 119.300 0.021 0.000 2.319 76 C HA 0.472 4.931 4.460 -0.002 0.000 0.323 76 C C 0.391 175.387 174.990 0.011 0.000 1.277 76 C CA -1.025 58.003 59.018 0.017 0.000 1.517 76 C CB 0.535 28.284 27.740 0.016 0.000 2.206 76 C HN 0.344 nan 8.230 nan 0.000 0.486 77 K N 1.802 122.209 120.400 0.012 0.000 2.326 77 K HA 0.501 4.820 4.320 -0.002 0.000 0.275 77 K C -0.776 175.824 176.600 0.001 0.000 1.018 77 K CA -0.096 56.196 56.287 0.008 0.000 0.962 77 K CB 0.688 33.196 32.500 0.014 0.000 0.953 77 K HN 0.458 nan 8.250 nan 0.000 0.475 78 V N 2.208 122.116 119.914 -0.009 0.000 2.447 78 V HA 0.189 4.308 4.120 -0.002 0.000 0.292 78 V C -0.829 175.255 176.094 -0.016 0.000 1.021 78 V CA -0.776 61.512 62.300 -0.020 0.000 0.850 78 V CB 1.504 33.301 31.823 -0.042 0.000 1.005 78 V HN 0.759 nan 8.190 nan 0.000 0.426 79 S N 2.459 118.156 115.700 -0.006 0.000 2.568 79 S HA 0.856 5.325 4.470 -0.002 0.000 0.302 79 S C 0.347 174.930 174.600 -0.029 0.000 1.082 79 S CA -0.523 57.684 58.200 0.012 0.000 1.009 79 S CB 2.119 65.339 63.200 0.032 0.000 1.069 79 S HN 0.985 nan 8.310 nan 0.000 0.500 80 G N 0.332 109.100 108.800 -0.054 0.000 2.462 80 G HA2 0.662 4.621 3.960 -0.002 0.000 0.319 80 G HA3 0.662 4.621 3.960 -0.002 0.000 0.319 80 G C -0.520 174.166 174.900 -0.357 0.000 1.171 80 G CA -0.445 44.460 45.100 -0.325 0.000 0.920 80 G HN 0.702 nan 8.290 nan 0.000 0.499 84 T N 0.191 114.865 114.554 0.200 0.000 2.791 84 T HA 0.216 4.566 4.350 -0.002 0.000 0.288 84 T C 0.376 175.130 174.700 0.090 0.000 0.999 84 T CA -0.344 61.857 62.100 0.168 0.000 0.952 84 T CB 0.895 69.819 68.868 0.093 0.000 0.938 84 T HN 0.065 nan 8.240 nan 0.000 0.444 85 Y N 1.942 122.187 120.300 -0.091 0.000 2.193 85 Y HA -0.167 4.382 4.550 -0.001 0.000 0.285 85 Y C 1.955 177.628 175.900 -0.378 0.000 1.166 85 Y CA 1.451 59.204 58.100 -0.579 0.000 1.181 85 Y CB -0.359 37.514 38.460 -0.979 0.000 0.976 85 Y HN 0.640 nan 8.280 nan 0.000 0.520 86 D N -0.481 119.905 120.400 -0.023 0.000 2.354 86 D HA -0.151 4.488 4.640 -0.002 0.000 0.216 86 D C 1.213 177.502 176.300 -0.018 0.000 0.970 86 D CA 1.201 55.200 54.000 -0.002 0.000 0.905 86 D CB -0.266 40.551 40.800 0.029 0.000 0.903 86 D HN 0.319 nan 8.370 nan 0.000 0.508 87 D N -0.209 120.167 120.400 -0.040 0.000 2.378 87 D HA -0.029 4.610 4.640 -0.002 0.000 0.227 87 D C 1.747 178.018 176.300 -0.048 0.000 1.012 87 D CA 0.180 54.165 54.000 -0.025 0.000 0.905 87 D CB 0.049 40.855 40.800 0.009 0.000 0.895 87 D HN 0.321 nan 8.370 nan 0.000 0.532 88 L N 0.435 121.608 121.223 -0.083 0.000 2.376 88 L HA 0.032 4.371 4.340 -0.002 0.000 0.219 88 L C 1.130 177.990 176.870 -0.018 0.000 1.133 88 L CA -0.089 54.712 54.840 -0.065 0.000 0.816 88 L CB -0.169 41.845 42.059 -0.075 0.000 0.933 88 L HN -0.099 nan 8.230 nan 0.000 0.449 89 A N 0.085 122.901 122.820 -0.006 0.000 2.548 89 A HA 0.350 4.669 4.320 -0.002 0.000 0.247 89 A C 1.414 179.007 177.584 0.014 0.000 1.067 89 A CA 0.646 52.689 52.037 0.009 0.000 0.757 89 A CB -0.362 18.646 19.000 0.013 0.000 0.996 89 A HN 0.572 nan 8.150 nan 0.000 0.504 90 G N 1.512 110.325 108.800 0.021 0.000 2.159 90 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.256 90 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.256 90 G C 0.582 175.502 174.900 0.034 0.000 0.977 90 G CA 0.565 45.682 45.100 0.028 0.000 0.652 90 G HN 1.532 nan 8.290 nan 0.000 0.531 91 S N 0.062 115.781 115.700 0.031 0.000 2.549 91 S HA 0.413 4.882 4.470 -0.002 0.000 0.279 91 S C 1.221 175.859 174.600 0.063 0.000 1.321 91 S CA 0.315 58.538 58.200 0.038 0.000 1.054 91 S CB 0.568 63.781 63.200 0.021 0.000 0.899 91 S HN 0.275 nan 8.310 nan 0.000 0.497 92 D N 2.492 122.944 120.400 0.087 0.000 2.277 92 D HA 0.125 4.764 4.640 -0.002 0.000 0.209 92 D C -0.141 176.257 176.300 0.164 0.000 0.970 92 D CA 0.821 54.903 54.000 0.138 0.000 0.874 92 D CB 0.480 41.371 40.800 0.152 0.000 0.982 92 D HN 0.308 nan 8.370 nan 0.000 0.504 93 V N 1.459 121.448 119.914 0.125 0.000 2.686 93 V HA 0.318 4.437 4.120 -0.002 0.000 0.306 93 V C -0.406 175.721 176.094 0.054 0.000 1.065 93 V CA -0.776 61.589 62.300 0.108 0.000 0.894 93 V CB 2.915 34.830 31.823 0.153 0.000 1.004 93 V HN -0.252 nan 8.190 nan 0.000 0.424 94 V N 5.901 125.823 119.914 0.012 0.000 2.444 94 V HA 0.543 4.662 4.120 -0.002 0.000 0.294 94 V C -0.423 175.659 176.094 -0.021 0.000 1.022 94 V CA -0.360 61.935 62.300 -0.007 0.000 0.850 94 V CB 1.803 33.611 31.823 -0.026 0.000 0.992 94 V HN 0.702 nan 8.190 nan 0.000 0.426 95 I N 5.218 125.788 120.570 0.000 0.000 2.355 95 I HA 0.409 4.578 4.170 -0.002 0.000 0.288 95 I C -0.470 175.650 176.117 0.004 0.000 0.999 95 I CA -0.766 60.533 61.300 -0.002 0.000 1.163 95 I CB 1.914 39.924 38.000 0.016 0.000 1.316 95 I HN 0.269 nan 8.210 nan 0.000 0.454 96 V N 5.448 125.358 119.914 -0.007 0.000 2.334 96 V HA 0.185 4.304 4.120 -0.002 0.000 0.267 96 V C 0.999 177.099 176.094 0.010 0.000 1.040 96 V CA -0.151 62.155 62.300 0.010 0.000 0.866 96 V CB 0.886 32.711 31.823 0.003 0.000 1.019 96 V HN 0.926 nan 8.190 nan 0.000 0.468 97 T N 0.947 115.512 114.554 0.018 0.000 3.040 97 T HA 0.349 4.698 4.350 -0.002 0.000 0.266 97 T C 0.821 175.526 174.700 0.007 0.000 1.005 97 T CA 0.426 62.533 62.100 0.012 0.000 0.906 97 T CB 0.407 69.277 68.868 0.002 0.000 1.082 97 T HN 0.730 nan 8.240 nan 0.000 0.531 98 A N 0.871 123.704 122.820 0.021 0.000 2.566 98 A HA 0.591 4.911 4.320 -0.002 0.000 0.245 98 A C 1.132 178.721 177.584 0.008 0.000 1.056 98 A CA 0.654 52.698 52.037 0.012 0.000 0.757 98 A CB -0.935 18.110 19.000 0.076 0.000 0.979 98 A HN 1.479 nan 8.150 nan 0.000 0.508 99 G N 0.917 109.681 108.800 -0.059 0.000 2.320 99 G HA2 0.358 4.317 3.960 -0.002 0.000 0.274 99 G HA3 0.358 4.317 3.960 -0.002 0.000 0.274 99 G C -0.899 173.898 174.900 -0.172 0.000 1.324 99 G CA -0.807 44.281 45.100 -0.021 0.000 0.957 99 G HN 0.724 nan 8.290 nan 0.000 0.481 100 F N 0.494 120.462 119.950 0.030 0.000 2.470 100 F HA 0.579 5.105 4.527 -0.002 0.000 0.329 100 F C 1.833 177.681 175.800 0.079 0.000 1.072 100 F CA 0.296 58.321 58.000 0.041 0.000 0.989 100 F CB 2.328 41.349 39.000 0.036 0.000 1.193 100 F HN 0.604 nan 8.300 nan 0.000 0.481 101 T N -2.525 112.194 114.554 0.274 0.000 3.051 101 T HA 0.175 4.525 4.350 -0.002 0.000 0.255 101 T C 0.427 175.391 174.700 0.441 0.000 1.085 101 T CA 0.302 62.573 62.100 0.285 0.000 1.109 101 T CB 0.055 69.021 68.868 0.164 0.000 0.921 101 T HN 0.535 nan 8.240 nan 0.000 0.488 102 K N 1.446 122.067 120.400 0.369 0.000 2.128 102 K HA 0.416 4.735 4.320 -0.002 0.000 0.254 102 K C -0.010 176.692 176.600 0.171 0.000 0.872 102 K CA -0.057 56.431 56.287 0.335 0.000 0.733 102 K CB 0.314 33.052 32.500 0.396 0.000 1.521 102 K HN 0.165 nan 8.250 nan 0.000 0.406 106 E N 0.472 120.734 120.200 0.105 0.000 2.370 106 E HA 0.060 4.409 4.350 -0.002 0.000 0.194 106 E C -0.563 176.094 176.600 0.096 0.000 1.057 106 E CA -0.656 55.791 56.400 0.078 0.000 1.011 106 E CB -0.130 29.592 29.700 0.036 0.000 1.132 106 E HN 0.221 nan 8.360 nan 0.000 0.450 107 W N 2.863 124.161 121.300 -0.003 0.000 2.308 107 W HA 0.149 4.808 4.660 -0.001 0.000 0.324 107 W C -0.347 176.167 176.519 -0.009 0.000 1.387 107 W CA 0.324 57.667 57.345 -0.003 0.000 1.250 107 W CB 0.548 30.010 29.460 0.003 0.000 1.257 107 W HN -0.003 nan 8.180 nan 0.000 0.554 108 N N 5.050 123.202 118.700 -0.913 0.000 2.455 108 N HA 0.174 4.913 4.740 -0.002 0.000 0.285 108 N C 0.632 175.576 175.510 -0.944 0.000 1.080 108 N CA -0.539 51.987 53.050 -0.872 0.000 0.932 108 N CB 1.234 39.488 38.487 -0.388 0.000 1.610 108 N HN 0.647 nan 8.380 nan 0.000 0.493 109 R N 1.925 121.855 120.500 -0.950 0.000 2.170 109 R HA -0.041 4.299 4.340 -0.002 0.000 0.242 109 R C 1.540 177.665 176.300 -0.292 0.000 1.145 109 R CA 1.266 57.052 56.100 -0.523 0.000 0.984 109 R CB -0.033 30.075 30.300 -0.320 0.000 0.869 109 R HN 0.551 nan 8.270 nan 0.000 0.455 110 L N 0.582 121.640 121.223 -0.275 0.000 2.083 110 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 110 L C 1.428 178.203 176.870 -0.158 0.000 1.083 110 L CA 1.049 55.783 54.840 -0.177 0.000 0.752 110 L CB -0.506 41.460 42.059 -0.155 0.000 0.899 110 L HN 0.120 nan 8.230 nan 0.000 0.433 111 D N 0.411 120.694 120.400 -0.195 0.000 2.378 111 D HA -0.061 4.578 4.640 -0.002 0.000 0.222 111 D C 2.061 178.283 176.300 -0.130 0.000 0.980 111 D CA 0.874 54.781 54.000 -0.155 0.000 0.907 111 D CB 0.164 40.866 40.800 -0.162 0.000 0.899 111 D HN 0.398 nan 8.370 nan 0.000 0.527 112 L N 0.171 121.324 121.223 -0.116 0.000 2.591 112 L HA 0.023 4.362 4.340 -0.002 0.000 0.228 112 L C 2.081 178.927 176.870 -0.041 0.000 1.133 112 L CA -0.158 54.649 54.840 -0.054 0.000 0.880 112 L CB 0.024 42.086 42.059 0.004 0.000 1.033 112 L HN 0.005 nan 8.230 nan 0.000 0.450 113 L N 1.946 123.132 121.223 -0.061 0.000 1.994 113 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 113 L C -0.362 176.481 176.870 -0.046 0.000 1.071 113 L CA 2.149 56.961 54.840 -0.047 0.000 0.745 113 L CB -1.186 40.840 42.059 -0.054 0.000 0.892 113 L HN 0.094 nan 8.230 nan 0.000 0.431 114 P HA -0.104 nan 4.420 nan 0.000 0.229 114 P C 1.556 178.807 177.300 -0.080 0.000 1.160 114 P CA 0.980 64.039 63.100 -0.068 0.000 0.777 114 P CB 0.172 31.824 31.700 -0.080 0.000 0.814 115 L N 0.205 121.365 121.223 -0.105 0.000 2.168 115 L HA 0.086 4.425 4.340 -0.002 0.000 0.203 115 L C 1.990 178.895 176.870 0.058 0.000 1.078 115 L CA 1.598 56.353 54.840 -0.142 0.000 0.780 115 L CB -1.748 40.088 42.059 -0.371 0.000 0.939 115 L HN -0.032 nan 8.230 nan 0.000 0.451 116 N N -0.032 118.714 118.700 0.077 0.000 2.325 116 N HA -0.058 4.681 4.740 -0.002 0.000 0.182 116 N C 1.374 176.912 175.510 0.047 0.000 1.088 116 N CA 0.502 53.617 53.050 0.107 0.000 0.879 116 N CB -0.241 38.313 38.487 0.111 0.000 0.983 116 N HN 0.451 nan 8.380 nan 0.000 0.471 117 N N 1.640 120.348 118.700 0.013 0.000 2.043 117 N HA -0.174 4.565 4.740 -0.002 0.000 0.193 117 N C 1.478 176.967 175.510 -0.035 0.000 1.037 117 N CA 1.186 54.227 53.050 -0.014 0.000 0.851 117 N CB -0.409 38.065 38.487 -0.022 0.000 1.027 117 N HN -0.044 nan 8.380 nan 0.000 0.422 118 K N 0.624 121.011 120.400 -0.022 0.000 2.147 118 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 118 K C 1.935 178.521 176.600 -0.024 0.000 1.049 118 K CA 0.685 56.950 56.287 -0.038 0.000 0.936 118 K CB -0.322 32.173 32.500 -0.009 0.000 0.722 118 K HN 0.356 nan 8.250 nan 0.000 0.446 119 I N 0.765 121.352 120.570 0.027 0.000 2.179 119 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 119 I C 2.368 178.501 176.117 0.026 0.000 1.088 119 I CA 0.947 62.284 61.300 0.061 0.000 1.357 119 I CB -0.253 37.807 38.000 0.100 0.000 1.051 119 I HN 0.103 nan 8.210 nan 0.000 0.409 120 M N 0.206 119.801 119.600 -0.008 0.000 2.117 120 M HA -0.172 4.307 4.480 -0.002 0.000 0.262 120 M C 2.448 178.687 176.300 -0.102 0.000 1.065 120 M CA 1.894 57.174 55.300 -0.033 0.000 1.114 120 M CB -0.962 31.618 32.600 -0.034 0.000 1.361 120 M HN 0.232 nan 8.290 nan 0.000 0.408 121 I N -0.183 120.258 120.570 -0.215 0.000 2.179 121 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 121 I C 2.520 178.473 176.117 -0.272 0.000 1.088 121 I CA 1.431 62.464 61.300 -0.445 0.000 1.357 121 I CB -0.482 37.170 38.000 -0.581 0.000 1.051 121 I HN 0.388 nan 8.210 nan 0.000 0.409 122 E N 1.503 121.596 120.200 -0.178 0.000 2.058 122 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 122 E C 2.292 178.784 176.600 -0.180 0.000 0.997 122 E CA 1.478 57.772 56.400 -0.176 0.000 0.801 122 E CB -0.043 29.626 29.700 -0.052 0.000 0.746 122 E HN 0.443 nan 8.360 nan 0.000 0.450 123 I N 0.499 121.045 120.570 -0.040 0.000 2.315 123 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 123 I C 2.507 178.603 176.117 -0.034 0.000 1.117 123 I CA 1.030 62.347 61.300 0.030 0.000 1.404 123 I CB -0.501 37.559 38.000 0.100 0.000 1.071 123 I HN 0.257 nan 8.210 nan 0.000 0.419 124 G N 0.644 109.409 108.800 -0.057 0.000 2.440 124 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 124 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 124 G C 1.739 176.593 174.900 -0.077 0.000 1.154 124 G CA 0.864 45.946 45.100 -0.032 0.000 0.767 124 G HN 0.493 nan 8.290 nan 0.000 0.552 125 G N -0.028 108.669 108.800 -0.172 0.000 2.440 125 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 125 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 125 G C 1.538 176.263 174.900 -0.292 0.000 1.154 125 G CA 1.215 46.165 45.100 -0.250 0.000 0.767 125 G HN 0.604 nan 8.290 nan 0.000 0.552 126 H N -0.136 118.818 119.070 -0.194 0.000 2.389 126 H HA 0.124 4.679 4.556 -0.001 0.000 0.299 126 H C 2.569 177.832 175.328 -0.107 0.000 1.081 126 H CA 0.949 56.883 56.048 -0.191 0.000 1.345 126 H CB 0.048 29.614 29.762 -0.327 0.000 1.393 126 H HN 0.309 nan 8.280 nan 0.000 0.520 127 I N 0.646 121.224 120.570 0.013 0.000 2.179 127 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 127 I C 2.481 178.593 176.117 -0.008 0.000 1.088 127 I CA 1.272 62.573 61.300 0.001 0.000 1.357 127 I CB -0.184 37.811 38.000 -0.009 0.000 1.051 127 I HN 0.193 nan 8.210 nan 0.000 0.409 128 K N 1.412 121.796 120.400 -0.027 0.000 2.063 128 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 128 K C 2.095 178.683 176.600 -0.020 0.000 1.048 128 K CA 1.644 57.915 56.287 -0.027 0.000 0.928 128 K CB 0.050 32.524 32.500 -0.043 0.000 0.713 128 K HN 0.200 nan 8.250 nan 0.000 0.442 129 K N -0.286 120.099 120.400 -0.025 0.000 2.076 129 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 129 K C 1.845 178.451 176.600 0.009 0.000 1.051 129 K CA 1.187 57.467 56.287 -0.010 0.000 0.949 129 K CB 0.067 32.558 32.500 -0.015 0.000 0.726 129 K HN 0.218 nan 8.250 nan 0.000 0.443 130 N N -0.128 118.583 118.700 0.019 0.000 2.368 130 N HA -0.003 4.736 4.740 -0.002 0.000 0.178 130 N C 0.559 176.078 175.510 0.016 0.000 1.021 130 N CA 0.776 53.839 53.050 0.021 0.000 0.875 130 N CB 0.458 38.960 38.487 0.024 0.000 1.020 130 N HN 0.238 nan 8.380 nan 0.000 0.433 131 C N -0.898 118.411 119.300 0.014 0.000 2.783 131 C HA 0.428 4.887 4.460 -0.002 0.000 0.312 131 C C 0.748 175.750 174.990 0.020 0.000 1.182 131 C CA -1.356 57.674 59.018 0.019 0.000 1.432 131 C CB 0.313 28.064 27.740 0.018 0.000 1.933 131 C HN 0.399 nan 8.230 nan 0.000 0.473 132 N N 0.535 119.264 118.700 0.047 0.000 2.139 132 N HA -0.241 4.499 4.740 -0.002 0.000 0.233 132 N C 0.654 176.221 175.510 0.095 0.000 1.321 132 N CA 1.162 54.255 53.050 0.071 0.000 0.801 132 N CB -0.320 38.210 38.487 0.071 0.000 1.254 132 N HN 1.098 nan 8.380 nan 0.000 0.625 133 A N 0.092 122.954 122.820 0.071 0.000 2.332 133 A HA 0.440 4.759 4.320 -0.002 0.000 0.258 133 A C -0.129 177.492 177.584 0.061 0.000 1.087 133 A CA -0.371 51.713 52.037 0.079 0.000 0.802 133 A CB 0.298 19.322 19.000 0.041 0.000 1.042 133 A HN 0.231 nan 8.150 nan 0.000 0.489 134 F N 2.585 122.446 119.950 -0.148 0.000 2.411 134 F HA 0.506 5.032 4.527 -0.002 0.000 0.350 134 F C -0.372 175.298 175.800 -0.217 0.000 1.114 134 F CA -1.027 56.774 58.000 -0.331 0.000 1.135 134 F CB 0.596 38.999 39.000 -0.996 0.000 1.120 134 F HN 0.294 nan 8.300 nan 0.000 0.495 135 I N 7.849 128.000 120.570 -0.698 0.000 2.377 135 I HA 0.358 4.528 4.170 -0.002 0.000 0.293 135 I C -0.307 175.494 176.117 -0.526 0.000 0.987 135 I CA -0.779 60.256 61.300 -0.442 0.000 1.185 135 I CB 1.415 39.261 38.000 -0.255 0.000 1.341 135 I HN 0.506 nan 8.210 nan 0.000 0.455 136 I N 6.026 126.435 120.570 -0.269 0.000 2.411 136 I HA 0.341 4.510 4.170 -0.002 0.000 0.284 136 I C -0.381 175.675 176.117 -0.102 0.000 1.012 136 I CA -0.748 60.451 61.300 -0.168 0.000 1.119 136 I CB 2.066 40.035 38.000 -0.053 0.000 1.261 136 I HN 0.163 nan 8.210 nan 0.000 0.448 137 V N 7.287 127.141 119.914 -0.101 0.000 2.439 137 V HA 0.255 4.375 4.120 -0.002 0.000 0.282 137 V C 0.639 176.701 176.094 -0.053 0.000 1.039 137 V CA -0.233 62.023 62.300 -0.074 0.000 0.913 137 V CB 1.854 33.618 31.823 -0.099 0.000 0.983 137 V HN 0.613 nan 8.190 nan 0.000 0.460 138 V N 1.876 121.771 119.914 -0.032 0.000 3.219 138 V HA 0.036 4.155 4.120 -0.002 0.000 0.240 138 V C 1.047 177.145 176.094 0.005 0.000 1.222 138 V CA 0.383 62.670 62.300 -0.023 0.000 1.181 138 V CB 0.357 32.174 31.823 -0.011 0.000 0.941 138 V HN 0.920 nan 8.190 nan 0.000 0.471 139 T N 3.144 117.708 114.554 0.016 0.000 2.819 139 T HA -0.025 4.324 4.350 -0.002 0.000 0.282 139 T C 0.201 174.931 174.700 0.050 0.000 1.013 139 T CA 0.588 62.713 62.100 0.042 0.000 1.159 139 T CB -0.175 68.715 68.868 0.037 0.000 1.007 139 T HN 0.245 nan 8.240 nan 0.000 0.514 140 N N 4.081 122.832 118.700 0.085 0.000 2.515 140 N HA 0.261 5.000 4.740 -0.002 0.000 0.279 140 N C -2.407 173.127 175.510 0.040 0.000 1.164 140 N CA -1.872 51.227 53.050 0.082 0.000 0.982 140 N CB 0.982 39.544 38.487 0.125 0.000 1.170 140 N HN 0.350 nan 8.380 nan 0.000 0.474 141 P HA 0.002 nan 4.420 nan 0.000 0.274 141 P C 1.121 178.431 177.300 0.017 0.000 1.291 141 P CA -0.077 63.026 63.100 0.006 0.000 0.815 141 P CB 0.850 32.528 31.700 -0.037 0.000 0.897 142 V N 4.236 124.184 119.914 0.057 0.000 2.317 142 V HA -0.276 3.843 4.120 -0.002 0.000 0.251 142 V C 1.714 177.799 176.094 -0.014 0.000 1.065 142 V CA 2.301 64.615 62.300 0.023 0.000 1.049 142 V CB -0.685 31.155 31.823 0.028 0.000 0.651 142 V HN 0.476 nan 8.190 nan 0.000 0.450 143 D N -0.760 119.644 120.400 0.007 0.000 2.219 143 D HA -0.106 4.533 4.640 -0.002 0.000 0.205 143 D C 2.075 178.351 176.300 -0.040 0.000 0.970 143 D CA 1.583 55.584 54.000 0.001 0.000 0.851 143 D CB 0.080 40.890 40.800 0.016 0.000 0.943 143 D HN 0.500 nan 8.370 nan 0.000 0.488 144 V N 1.311 121.200 119.914 -0.042 0.000 2.379 144 V HA -0.174 3.945 4.120 -0.002 0.000 0.243 144 V C 2.512 178.555 176.094 -0.084 0.000 1.035 144 V CA 0.910 63.180 62.300 -0.049 0.000 1.035 144 V CB -0.270 31.534 31.823 -0.032 0.000 0.673 144 V HN 0.123 nan 8.190 nan 0.000 0.457 145 M N -0.155 119.402 119.600 -0.073 0.000 2.108 145 M HA -0.134 4.345 4.480 -0.002 0.000 0.261 145 M C 2.388 178.601 176.300 -0.144 0.000 1.066 145 M CA 1.564 56.818 55.300 -0.077 0.000 1.107 145 M CB -1.343 31.233 32.600 -0.040 0.000 1.356 145 M HN 0.338 nan 8.290 nan 0.000 0.406 146 V N 0.174 119.954 119.914 -0.225 0.000 2.407 146 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 146 V C 2.354 178.059 176.094 -0.649 0.000 1.055 146 V CA 2.286 64.354 62.300 -0.387 0.000 1.049 146 V CB -0.416 31.166 31.823 -0.402 0.000 0.662 146 V HN 0.600 nan 8.190 nan 0.000 0.455 147 Q N -1.118 118.248 119.800 -0.723 0.000 2.123 147 Q HA -0.174 4.165 4.340 -0.002 0.000 0.199 147 Q C 2.158 178.053 176.000 -0.174 0.000 0.966 147 Q CA 1.833 57.269 55.803 -0.611 0.000 0.845 147 Q CB -0.139 28.436 28.738 -0.270 0.000 0.907 147 Q HN 0.604 nan 8.270 nan 0.000 0.439 148 L N 0.499 121.657 121.223 -0.108 0.000 2.046 148 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 148 L C 2.055 178.975 176.870 0.083 0.000 1.077 148 L CA 1.485 56.343 54.840 0.030 0.000 0.747 148 L CB -0.673 41.401 42.059 0.025 0.000 0.896 148 L HN 0.365 nan 8.230 nan 0.000 0.432 149 L N -1.121 120.094 121.223 -0.014 0.000 2.109 149 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 149 L C 2.622 179.502 176.870 0.016 0.000 1.086 149 L CA 1.868 56.709 54.840 0.003 0.000 0.760 149 L CB -0.882 41.150 42.059 -0.046 0.000 0.910 149 L HN 0.532 nan 8.230 nan 0.000 0.437 150 H N -0.773 118.215 119.070 -0.136 0.000 2.319 150 H HA -0.209 4.346 4.556 -0.002 0.000 0.299 150 H C 1.974 177.276 175.328 -0.043 0.000 1.092 150 H CA 2.160 58.162 56.048 -0.076 0.000 1.302 150 H CB 0.223 29.952 29.762 -0.055 0.000 1.373 150 H HN 0.516 nan 8.280 nan 0.000 0.497 151 Q N -0.520 119.151 119.800 -0.215 0.000 2.084 151 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 151 Q C 2.201 177.987 176.000 -0.356 0.000 0.978 151 Q CA 1.216 56.807 55.803 -0.352 0.000 0.844 151 Q CB -0.048 28.509 28.738 -0.303 0.000 0.898 151 Q HN 0.690 nan 8.270 nan 0.000 0.426 152 H N -0.513 118.487 119.070 -0.117 0.000 2.502 152 H HA 0.031 4.587 4.556 -0.001 0.000 0.283 152 H C 2.312 177.578 175.328 -0.102 0.000 1.015 152 H CA 1.454 57.440 56.048 -0.103 0.000 1.298 152 H CB 0.331 30.038 29.762 -0.092 0.000 1.411 152 H HN 0.293 nan 8.280 nan 0.000 0.556 153 S N -0.817 114.880 115.700 -0.005 0.000 2.478 153 S HA 0.110 4.579 4.470 -0.002 0.000 0.222 153 S C 1.921 176.495 174.600 -0.044 0.000 1.008 153 S CA 0.685 58.873 58.200 -0.021 0.000 0.928 153 S CB 0.260 63.456 63.200 -0.007 0.000 0.781 153 S HN 0.506 nan 8.310 nan 0.000 0.518 154 G N 1.209 109.953 108.800 -0.093 0.000 2.162 154 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 154 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 154 G C 0.278 175.156 174.900 -0.036 0.000 0.976 154 G CA 0.395 45.438 45.100 -0.096 0.000 0.655 154 G HN 1.623 nan 8.290 nan 0.000 0.533 155 V N -1.794 118.130 119.914 0.018 0.000 2.924 155 V HA 0.669 4.788 4.120 -0.002 0.000 0.305 155 V C -1.149 175.047 176.094 0.169 0.000 1.073 155 V CA -1.848 60.501 62.300 0.082 0.000 1.098 155 V CB 0.703 32.569 31.823 0.072 0.000 1.000 155 V HN 0.095 nan 8.190 nan 0.000 0.484 156 P HA 0.178 nan 4.420 nan 0.000 0.269 156 P C 0.579 177.985 177.300 0.177 0.000 1.215 156 P CA -0.354 62.842 63.100 0.159 0.000 0.780 156 P CB 0.369 32.134 31.700 0.109 0.000 0.898 157 K N 2.386 122.877 120.400 0.151 0.000 2.211 157 K HA -0.185 4.134 4.320 -0.002 0.000 0.204 157 K C 0.916 177.498 176.600 -0.029 0.000 1.047 157 K CA 1.636 57.902 56.287 -0.035 0.000 0.935 157 K CB -0.587 31.870 32.500 -0.072 0.000 0.728 157 K HN 0.389 nan 8.250 nan 0.000 0.452 158 N N 0.708 119.437 118.700 0.049 0.000 2.398 158 N HA -0.048 4.691 4.740 -0.002 0.000 0.188 158 N C 0.324 175.949 175.510 0.193 0.000 1.122 158 N CA 0.260 53.371 53.050 0.101 0.000 0.866 158 N CB 0.362 38.914 38.487 0.109 0.000 0.970 158 N HN 0.123 nan 8.380 nan 0.000 0.462 159 K N 0.571 121.037 120.400 0.111 0.000 2.438 159 K HA 0.342 4.662 4.320 -0.002 0.000 0.205 159 K C -0.298 176.083 176.600 -0.366 0.000 1.033 159 K CA -0.200 56.123 56.287 0.059 0.000 1.089 159 K CB 1.123 33.689 32.500 0.110 0.000 0.857 159 K HN 0.278 nan 8.250 nan 0.000 0.522 160 I N 1.085 121.482 120.570 -0.288 0.000 2.644 160 I HA 0.411 4.580 4.170 -0.002 0.000 0.291 160 I C -1.552 174.474 176.117 -0.151 0.000 1.180 160 I CA -1.088 60.014 61.300 -0.329 0.000 1.040 160 I CB 1.520 39.455 38.000 -0.108 0.000 1.255 160 I HN -0.003 nan 8.210 nan 0.000 0.422 161 I N 3.575 124.025 120.570 -0.200 0.000 3.095 161 I HA 0.909 5.078 4.170 -0.002 0.000 0.310 161 I C -0.695 175.405 176.117 -0.030 0.000 1.196 161 I CA -0.864 60.432 61.300 -0.008 0.000 0.985 161 I CB 2.149 40.166 38.000 0.029 0.000 1.250 161 I HN 0.563 nan 8.210 nan 0.000 0.446 162 G N 2.497 111.316 108.800 0.031 0.000 2.448 162 G HA2 0.591 4.550 3.960 -0.002 0.000 0.324 162 G HA3 0.591 4.550 3.960 -0.002 0.000 0.324 162 G C -1.372 173.517 174.900 -0.018 0.000 1.203 162 G CA -0.803 44.288 45.100 -0.015 0.000 0.954 162 G HN 0.663 nan 8.290 nan 0.000 0.480 163 L N 2.047 123.235 121.223 -0.058 0.000 2.416 163 L HA 0.677 5.016 4.340 -0.002 0.000 0.272 163 L C 0.868 177.625 176.870 -0.188 0.000 1.161 163 L CA 1.586 56.368 54.840 -0.096 0.000 0.845 163 L CB 1.114 43.107 42.059 -0.110 0.000 1.119 163 L HN 0.807 nan 8.230 nan 0.000 0.464 164 G N 2.420 111.114 108.800 -0.177 0.000 3.791 164 G HA2 0.086 4.045 3.960 -0.002 0.000 0.117 164 G HA3 0.086 4.045 3.960 -0.002 0.000 0.117 164 G C 0.806 175.668 174.900 -0.063 0.000 1.177 164 G CA 0.239 45.214 45.100 -0.207 0.000 1.242 164 G HN 0.910 nan 8.290 nan 0.000 0.502 165 G N 0.881 109.675 108.800 -0.009 0.000 2.442 165 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.219 165 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.219 165 G C 1.752 176.639 174.900 -0.021 0.000 1.141 165 G CA 2.126 47.226 45.100 0.000 0.000 0.763 165 G HN 0.627 nan 8.290 nan 0.000 0.554 166 V N 0.525 120.422 119.914 -0.028 0.000 2.407 166 V HA -0.137 3.983 4.120 -0.002 0.000 0.248 166 V C 2.641 178.710 176.094 -0.041 0.000 1.055 166 V CA 1.697 63.977 62.300 -0.034 0.000 1.049 166 V CB -0.384 31.426 31.823 -0.021 0.000 0.662 166 V HN 0.378 nan 8.190 nan 0.000 0.455 167 L N 0.212 121.408 121.223 -0.044 0.000 2.023 167 L HA -0.084 4.256 4.340 -0.002 0.000 0.205 167 L C 2.161 179.026 176.870 -0.009 0.000 1.073 167 L CA 2.013 56.830 54.840 -0.037 0.000 0.745 167 L CB -0.926 41.102 42.059 -0.051 0.000 0.900 167 L HN 0.264 nan 8.230 nan 0.000 0.435 168 D N -0.591 119.828 120.400 0.032 0.000 2.104 168 D HA -0.197 4.442 4.640 -0.002 0.000 0.194 168 D C 2.127 178.416 176.300 -0.018 0.000 0.994 168 D CA 2.171 56.198 54.000 0.046 0.000 0.830 168 D CB -0.419 40.433 40.800 0.086 0.000 0.959 168 D HN 0.584 nan 8.370 nan 0.000 0.452 169 T N -0.812 113.718 114.554 -0.039 0.000 2.915 169 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 169 T C 2.099 176.755 174.700 -0.073 0.000 1.071 169 T CA 1.697 63.756 62.100 -0.067 0.000 1.132 169 T CB -0.368 68.443 68.868 -0.095 0.000 0.878 169 T HN 0.132 nan 8.240 nan 0.000 0.479 170 S N 2.126 117.783 115.700 -0.072 0.000 2.383 170 S HA -0.156 4.314 4.470 -0.002 0.000 0.229 170 S C 2.229 176.753 174.600 -0.127 0.000 1.030 170 S CA 0.760 58.911 58.200 -0.081 0.000 1.002 170 S CB -0.520 62.629 63.200 -0.084 0.000 0.829 170 S HN 0.618 nan 8.310 nan 0.000 0.467 171 R N 0.350 120.747 120.500 -0.171 0.000 2.066 171 R HA 0.120 4.460 4.340 -0.002 0.000 0.232 171 R C 2.443 178.475 176.300 -0.446 0.000 1.131 171 R CA 1.279 57.157 56.100 -0.370 0.000 0.955 171 R CB -0.703 29.478 30.300 -0.198 0.000 0.851 171 R HN 0.393 nan 8.270 nan 0.000 0.432 172 L N 1.723 122.864 121.223 -0.136 0.000 2.017 172 L HA -0.147 4.193 4.340 -0.002 0.000 0.208 172 L C 1.675 178.543 176.870 -0.003 0.000 1.073 172 L CA 1.861 56.703 54.840 0.003 0.000 0.745 172 L CB -0.316 41.735 42.059 -0.012 0.000 0.894 172 L HN -0.030 nan 8.230 nan 0.000 0.432 173 K N -1.720 118.656 120.400 -0.040 0.000 2.063 173 K HA -0.244 4.075 4.320 -0.002 0.000 0.208 173 K C 2.144 178.727 176.600 -0.028 0.000 1.048 173 K CA 1.965 58.237 56.287 -0.025 0.000 0.928 173 K CB -0.549 31.934 32.500 -0.028 0.000 0.713 173 K HN 0.317 nan 8.250 nan 0.000 0.442 174 Y N 0.559 120.749 120.300 -0.183 0.000 2.114 174 Y HA -0.302 4.247 4.550 -0.002 0.000 0.284 174 Y C 2.012 177.873 175.900 -0.064 0.000 1.143 174 Y CA 1.526 59.520 58.100 -0.176 0.000 1.135 174 Y CB -0.415 37.873 38.460 -0.287 0.000 0.980 174 Y HN 0.034 nan 8.280 nan 0.000 0.499 175 Y N -0.117 120.174 120.300 -0.015 0.000 2.151 175 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 175 Y C 2.531 178.366 175.900 -0.108 0.000 1.166 175 Y CA 1.426 59.489 58.100 -0.063 0.000 1.163 175 Y CB -1.225 37.266 38.460 0.051 0.000 0.974 175 Y HN 0.163 nan 8.280 nan 0.000 0.511 176 I N -0.384 120.229 120.570 0.073 0.000 2.252 176 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 176 I C 2.509 178.574 176.117 -0.087 0.000 1.102 176 I CA 1.595 62.898 61.300 0.006 0.000 1.385 176 I CB -0.603 37.404 38.000 0.012 0.000 1.064 176 I HN 0.240 nan 8.210 nan 0.000 0.414 177 S N 0.371 115.983 115.700 -0.147 0.000 2.399 177 S HA -0.207 4.262 4.470 -0.002 0.000 0.231 177 S C 1.936 176.419 174.600 -0.196 0.000 1.022 177 S CA 0.871 58.965 58.200 -0.176 0.000 0.983 177 S CB -0.275 62.816 63.200 -0.182 0.000 0.803 177 S HN 0.396 nan 8.310 nan 0.000 0.480 178 Q N 1.098 120.738 119.800 -0.266 0.000 2.187 178 Q HA 0.165 4.504 4.340 -0.002 0.000 0.199 178 Q C 2.074 178.018 176.000 -0.093 0.000 0.957 178 Q CA 1.266 56.944 55.803 -0.208 0.000 0.857 178 Q CB -0.443 28.134 28.738 -0.267 0.000 0.929 178 Q HN 0.587 nan 8.270 nan 0.000 0.453 179 K N 0.970 121.331 120.400 -0.066 0.000 2.062 179 K HA 0.020 4.339 4.320 -0.002 0.000 0.205 179 K C 1.768 178.357 176.600 -0.018 0.000 1.051 179 K CA 0.912 57.182 56.287 -0.028 0.000 0.941 179 K CB -0.202 32.291 32.500 -0.011 0.000 0.719 179 K HN 0.153 nan 8.250 nan 0.000 0.440 180 L N 0.641 121.842 121.223 -0.036 0.000 2.558 180 L HA 0.090 4.429 4.340 -0.002 0.000 0.225 180 L C -0.253 176.615 176.870 -0.002 0.000 1.128 180 L CA -0.019 54.813 54.840 -0.013 0.000 0.868 180 L CB -0.379 41.629 42.059 -0.085 0.000 1.006 180 L HN 0.262 nan 8.230 nan 0.000 0.454 181 N N 0.786 119.469 118.700 -0.028 0.000 2.727 181 N HA -0.131 4.608 4.740 -0.002 0.000 0.251 181 N C -0.533 174.971 175.510 -0.010 0.000 1.040 181 N CA 0.996 54.035 53.050 -0.018 0.000 0.712 181 N CB -1.428 37.062 38.487 0.005 0.000 0.912 181 N HN 0.310 nan 8.380 nan 0.000 0.545 182 V N -4.115 115.778 119.914 -0.034 0.000 3.141 182 V HA 0.563 4.682 4.120 -0.002 0.000 0.312 182 V C 0.943 177.020 176.094 -0.027 0.000 1.157 182 V CA -1.275 61.012 62.300 -0.022 0.000 1.041 182 V CB 2.128 33.930 31.823 -0.036 0.000 1.071 182 V HN 0.291 nan 8.190 nan 0.000 0.441 183 C N 3.524 122.820 119.300 -0.007 0.000 2.590 183 C HA 0.300 4.759 4.460 -0.002 0.000 0.411 183 C C -0.403 174.587 174.990 -0.001 0.000 1.420 183 C CA -0.061 58.960 59.018 0.006 0.000 1.643 183 C CB 0.300 28.048 27.740 0.014 0.000 2.528 183 C HN 0.908 nan 8.230 nan 0.000 0.606 184 P HA -0.160 nan 4.420 nan 0.000 0.216 184 P C 1.640 178.956 177.300 0.025 0.000 1.154 184 P CA 1.420 64.548 63.100 0.046 0.000 0.865 184 P CB -0.014 31.801 31.700 0.190 0.000 0.789 185 R N -0.230 120.284 120.500 0.024 0.000 2.237 185 R HA -0.095 4.244 4.340 -0.002 0.000 0.219 185 R C 1.379 177.678 176.300 -0.001 0.000 1.080 185 R CA 1.297 57.402 56.100 0.009 0.000 0.995 185 R CB -1.181 29.125 30.300 0.011 0.000 0.875 185 R HN 0.085 nan 8.270 nan 0.000 0.462 186 D N -0.751 119.646 120.400 -0.006 0.000 2.348 186 D HA -0.023 4.616 4.640 -0.002 0.000 0.216 186 D C -0.275 176.006 176.300 -0.031 0.000 0.970 186 D CA 0.529 54.522 54.000 -0.012 0.000 0.889 186 D CB 0.256 41.050 40.800 -0.010 0.000 0.912 186 D HN -0.011 nan 8.370 nan 0.000 0.524 187 V N 1.370 121.259 119.914 -0.042 0.000 2.432 187 V HA 0.184 4.303 4.120 -0.002 0.000 0.275 187 V C 0.201 176.276 176.094 -0.032 0.000 1.043 187 V CA -0.671 61.597 62.300 -0.054 0.000 0.925 187 V CB 1.269 33.053 31.823 -0.065 0.000 0.985 187 V HN -0.050 nan 8.190 nan 0.000 0.466 188 N N 2.466 121.156 118.700 -0.015 0.000 2.361 188 N HA 0.816 5.555 4.740 -0.002 0.000 0.302 188 N C -0.709 174.788 175.510 -0.023 0.000 1.074 188 N CA -0.263 52.767 53.050 -0.032 0.000 0.850 188 N CB 1.712 40.204 38.487 0.008 0.000 1.228 188 N HN 0.879 nan 8.380 nan 0.000 0.491 189 A N 1.740 124.471 122.820 -0.149 0.000 2.609 189 A HA 0.555 4.875 4.320 -0.002 0.000 0.291 189 A C -1.972 175.403 177.584 -0.348 0.000 1.096 189 A CA -0.578 51.416 52.037 -0.072 0.000 0.684 189 A CB 1.102 20.096 19.000 -0.009 0.000 1.282 189 A HN 0.829 nan 8.150 nan 0.000 0.412 190 H N -0.449 118.638 119.070 0.029 0.000 2.689 190 H HA 0.683 5.239 4.556 -0.001 0.000 0.346 190 H C -1.088 174.214 175.328 -0.044 0.000 1.037 190 H CA -0.262 55.774 56.048 -0.020 0.000 1.234 190 H CB 1.462 31.176 29.762 -0.079 0.000 1.572 190 H HN 0.515 nan 8.280 nan 0.000 0.524 191 I N 3.999 124.587 120.570 0.029 0.000 2.447 191 I HA 0.416 4.585 4.170 -0.002 0.000 0.287 191 I C -0.289 175.828 176.117 -0.000 0.000 1.023 191 I CA -0.983 60.308 61.300 -0.016 0.000 1.083 191 I CB 1.363 39.333 38.000 -0.049 0.000 1.245 191 I HN 0.407 nan 8.210 nan 0.000 0.434 192 V N 2.300 122.204 119.914 -0.016 0.000 3.145 192 V HA 1.011 5.131 4.120 -0.002 0.000 0.311 192 V C 0.602 176.576 176.094 -0.200 0.000 1.238 192 V CA 0.334 62.615 62.300 -0.031 0.000 1.066 192 V CB 1.052 32.910 31.823 0.059 0.000 1.144 192 V HN 0.946 nan 8.190 nan 0.000 0.465 193 G N 0.038 108.578 108.800 -0.433 0.000 5.219 193 G HA2 0.222 4.181 3.960 -0.002 0.000 0.267 193 G HA3 0.222 4.181 3.960 -0.002 0.000 0.267 193 G C 0.384 174.968 174.900 -0.527 0.000 1.495 193 G CA 0.564 45.053 45.100 -1.019 0.000 0.988 193 G HN 2.612 nan 8.290 nan 0.000 0.707 194 A N -1.063 121.576 122.820 -0.302 0.000 2.606 194 A HA 0.673 4.992 4.320 -0.002 0.000 0.293 194 A C -0.957 176.597 177.584 -0.050 0.000 1.082 194 A CA 0.580 52.526 52.037 -0.153 0.000 0.685 194 A CB 1.243 20.139 19.000 -0.172 0.000 1.284 194 A HN 1.852 nan 8.150 nan 0.000 0.408 195 H N 0.197 119.220 119.070 -0.078 0.000 2.820 195 H HA 0.590 5.145 4.556 -0.002 0.000 0.278 195 H C 0.394 175.699 175.328 -0.037 0.000 1.142 195 H CA 1.109 57.133 56.048 -0.042 0.000 1.346 195 H CB 0.243 29.996 29.762 -0.014 0.000 1.438 195 H HN 1.396 nan 8.280 nan 0.000 0.473 196 G N 3.228 111.825 108.800 -0.338 0.000 2.323 196 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.291 196 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.291 196 G C -0.107 174.683 174.900 -0.183 0.000 1.278 196 G CA -0.731 44.197 45.100 -0.287 0.000 0.860 196 G HN 0.426 nan 8.290 nan 0.000 0.504 197 N N -0.152 118.465 118.700 -0.138 0.000 2.430 197 N HA -0.054 4.685 4.740 -0.002 0.000 0.186 197 N C 1.415 176.881 175.510 -0.074 0.000 1.032 197 N CA 0.770 53.769 53.050 -0.086 0.000 0.893 197 N CB 0.105 38.549 38.487 -0.071 0.000 0.957 197 N HN 0.264 nan 8.380 nan 0.000 0.442 198 K N 0.862 121.206 120.400 -0.094 0.000 2.410 198 K HA 0.150 4.469 4.320 -0.002 0.000 0.200 198 K C 0.537 177.073 176.600 -0.107 0.000 1.023 198 K CA -0.203 56.031 56.287 -0.089 0.000 1.149 198 K CB -0.287 32.152 32.500 -0.101 0.000 0.859 198 K HN 0.436 nan 8.250 nan 0.000 0.514 199 M N -0.317 119.219 119.600 -0.106 0.000 2.248 199 M HA 0.040 4.519 4.480 -0.002 0.000 0.343 199 M C -0.044 176.201 176.300 -0.092 0.000 1.243 199 M CA 0.364 55.600 55.300 -0.106 0.000 1.025 199 M CB 0.165 32.715 32.600 -0.083 0.000 1.759 199 M HN -0.347 nan 8.290 nan 0.000 0.452 200 V N 5.467 125.323 119.914 -0.097 0.000 2.334 200 V HA 0.242 4.361 4.120 -0.002 0.000 0.267 200 V C -0.128 175.931 176.094 -0.058 0.000 1.040 200 V CA -0.584 61.683 62.300 -0.054 0.000 0.866 200 V CB 0.408 32.217 31.823 -0.023 0.000 1.019 200 V HN 0.682 nan 8.190 nan 0.000 0.468 201 L N 6.492 127.647 121.223 -0.113 0.000 2.283 201 L HA 0.343 4.682 4.340 -0.002 0.000 0.287 201 L C 0.182 177.007 176.870 -0.075 0.000 1.073 201 L CA 0.365 55.049 54.840 -0.260 0.000 0.822 201 L CB 0.746 42.353 42.059 -0.753 0.000 1.186 201 L HN 0.488 nan 8.230 nan 0.000 0.436 202 L N 4.770 126.022 121.223 0.050 0.000 2.375 202 L HA 0.177 4.516 4.340 -0.002 0.000 0.276 202 L C 1.676 178.740 176.870 0.323 0.000 1.162 202 L CA -0.210 54.770 54.840 0.234 0.000 0.991 202 L CB 0.024 42.267 42.059 0.306 0.000 1.315 202 L HN 0.695 nan 8.230 nan 0.000 0.431 203 K N 2.311 122.947 120.400 0.393 0.000 2.074 203 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 203 K C 2.078 178.826 176.600 0.247 0.000 1.048 203 K CA 1.635 58.182 56.287 0.433 0.000 0.926 203 K CB 0.076 32.789 32.500 0.356 0.000 0.713 203 K HN 0.459 nan 8.250 nan 0.000 0.444 204 R N -0.606 119.997 120.500 0.171 0.000 2.152 204 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 204 R C 0.707 176.950 176.300 -0.095 0.000 1.117 204 R CA 1.449 57.546 56.100 -0.005 0.000 0.981 204 R CB -0.058 30.173 30.300 -0.115 0.000 0.870 204 R HN 0.279 nan 8.270 nan 0.000 0.451 205 Y N 0.039 120.408 120.300 0.115 0.000 2.718 205 Y HA 0.298 4.847 4.550 -0.002 0.000 0.322 205 Y C -0.228 175.805 175.900 0.221 0.000 1.122 205 Y CA -0.325 57.847 58.100 0.120 0.000 1.348 205 Y CB 0.316 38.792 38.460 0.025 0.000 1.174 205 Y HN -0.058 nan 8.280 nan 0.000 0.523 206 I N 0.986 121.716 120.570 0.266 0.000 2.359 206 I HA 0.349 4.518 4.170 -0.002 0.000 0.294 206 I C 0.122 176.322 176.117 0.137 0.000 0.987 206 I CA -0.535 60.890 61.300 0.209 0.000 1.225 206 I CB 1.589 39.704 38.000 0.192 0.000 1.366 206 I HN 0.072 nan 8.210 nan 0.000 0.466 207 T N 1.795 116.411 114.554 0.102 0.000 2.906 207 T HA 0.619 4.968 4.350 -0.002 0.000 0.295 207 T C 0.017 174.702 174.700 -0.026 0.000 1.075 207 T CA -0.610 61.528 62.100 0.063 0.000 1.005 207 T CB 2.402 71.328 68.868 0.097 0.000 1.136 207 T HN 0.222 nan 8.240 nan 0.000 0.498 208 V N -0.100 119.767 119.914 -0.077 0.000 3.368 208 V HA 0.246 4.365 4.120 -0.002 0.000 0.255 208 V C -1.588 174.487 176.094 -0.032 0.000 1.466 208 V CA -0.376 61.805 62.300 -0.198 0.000 1.095 208 V CB -0.639 30.760 31.823 -0.707 0.000 0.899 208 V HN 0.672 nan 8.190 nan 0.000 0.440 209 P HA -0.009 nan 4.420 nan 0.000 0.323 209 P C 0.813 178.241 177.300 0.214 0.000 1.374 209 P CA 0.396 63.578 63.100 0.137 0.000 0.798 209 P CB 0.077 31.830 31.700 0.088 0.000 1.763 210 Q N -0.998 118.888 119.800 0.143 0.000 1.953 210 Q HA -0.372 3.967 4.340 -0.002 0.000 0.150 210 Q C 1.499 177.563 176.000 0.106 0.000 1.568 210 Q CA 2.695 58.558 55.803 0.100 0.000 1.370 210 Q CB -1.837 26.934 28.738 0.056 0.000 1.438 210 Q HN 0.599 nan 8.270 nan 0.000 0.795 211 E N -1.488 118.793 120.200 0.134 0.000 2.110 211 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 211 E C 1.529 178.102 176.600 -0.045 0.000 0.988 211 E CA 1.319 57.732 56.400 0.022 0.000 0.804 211 E CB -0.250 29.430 29.700 -0.035 0.000 0.745 211 E HN 0.513 nan 8.360 nan 0.000 0.458 212 F N 0.645 120.600 119.950 0.008 0.000 2.325 212 F HA -0.024 4.502 4.527 -0.002 0.000 0.299 212 F C 2.130 177.930 175.800 0.000 0.000 1.090 212 F CA 0.611 58.614 58.000 0.006 0.000 1.392 212 F CB -0.170 38.837 39.000 0.011 0.000 1.053 212 F HN -0.039 nan 8.300 nan 0.000 0.521 213 I N -0.176 120.499 120.570 0.174 0.000 2.286 213 I HA -0.263 3.907 4.170 -0.002 0.000 0.245 213 I C 1.947 178.088 176.117 0.041 0.000 1.104 213 I CA 0.893 62.244 61.300 0.086 0.000 1.397 213 I CB -0.473 37.561 38.000 0.058 0.000 1.072 213 I HN 0.073 nan 8.210 nan 0.000 0.417 214 N N 1.193 119.908 118.700 0.024 0.000 2.166 214 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 214 N C 1.283 176.782 175.510 -0.019 0.000 1.019 214 N CA 1.142 54.190 53.050 -0.004 0.000 0.856 214 N CB -0.520 37.958 38.487 -0.016 0.000 0.993 214 N HN 0.329 nan 8.380 nan 0.000 0.426 215 N N 1.304 119.982 118.700 -0.036 0.000 2.449 215 N HA 0.006 4.745 4.740 -0.002 0.000 0.191 215 N C -0.158 175.342 175.510 -0.017 0.000 1.161 215 N CA 0.235 53.255 53.050 -0.051 0.000 0.863 215 N CB 0.276 38.691 38.487 -0.120 0.000 0.980 215 N HN 0.167 nan 8.380 nan 0.000 0.458 219 I N 0.737 121.362 120.570 0.091 0.000 2.743 219 I HA 0.413 4.582 4.170 -0.002 0.000 0.292 219 I C -0.614 175.524 176.117 0.035 0.000 1.343 219 I CA -0.171 61.163 61.300 0.055 0.000 1.038 219 I CB 2.236 40.269 38.000 0.055 0.000 1.311 219 I HN 0.110 nan 8.210 nan 0.000 0.426 220 S N 3.994 119.698 115.700 0.007 0.000 2.722 220 S HA 0.405 4.874 4.470 -0.002 0.000 0.292 220 S C 0.417 174.994 174.600 -0.037 0.000 1.135 220 S CA -0.617 57.578 58.200 -0.009 0.000 1.003 220 S CB 1.705 64.897 63.200 -0.013 0.000 1.067 220 S HN 0.671 nan 8.310 nan 0.000 0.546 221 D N 1.010 121.382 120.400 -0.047 0.000 2.144 221 D HA -0.039 4.601 4.640 -0.002 0.000 0.200 221 D C 2.134 178.372 176.300 -0.103 0.000 0.978 221 D CA 1.576 55.526 54.000 -0.085 0.000 0.833 221 D CB -0.536 40.226 40.800 -0.064 0.000 0.961 221 D HN 0.692 nan 8.370 nan 0.000 0.470 222 A N 1.216 123.996 122.820 -0.066 0.000 1.898 222 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 222 A C 1.360 178.905 177.584 -0.064 0.000 1.181 222 A CA 0.857 52.859 52.037 -0.059 0.000 0.620 222 A CB -0.271 18.707 19.000 -0.036 0.000 0.819 222 A HN 0.177 nan 8.150 nan 0.000 0.442 226 E N 0.317 120.334 120.200 -0.304 0.000 2.110 226 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 226 E C 1.816 178.401 176.600 -0.026 0.000 0.988 226 E CA 1.453 57.724 56.400 -0.214 0.000 0.804 226 E CB 0.131 29.755 29.700 -0.127 0.000 0.745 226 E HN 0.577 nan 8.360 nan 0.000 0.458 227 A N 0.769 123.574 122.820 -0.025 0.000 1.930 227 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 227 A C 2.094 179.703 177.584 0.042 0.000 1.175 227 A CA 0.898 52.938 52.037 0.005 0.000 0.627 227 A CB -0.444 18.543 19.000 -0.022 0.000 0.815 227 A HN 0.263 nan 8.150 nan 0.000 0.443 228 I N -1.452 119.162 120.570 0.073 0.000 2.286 228 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 228 I C 2.186 178.512 176.117 0.348 0.000 1.115 228 I CA 1.022 62.421 61.300 0.164 0.000 1.392 228 I CB -0.329 37.801 38.000 0.217 0.000 1.065 228 I HN 0.243 nan 8.210 nan 0.000 0.418 229 F N 1.376 121.365 119.950 0.064 0.000 2.102 229 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 229 F C 2.375 178.213 175.800 0.063 0.000 1.105 229 F CA 1.296 59.340 58.000 0.074 0.000 1.239 229 F CB -1.079 37.955 39.000 0.058 0.000 0.991 229 F HN 0.133 nan 8.300 nan 0.000 0.474 230 D N -0.487 120.056 120.400 0.239 0.000 2.144 230 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 230 D C 2.415 178.771 176.300 0.093 0.000 0.984 230 D CA 0.935 55.013 54.000 0.129 0.000 0.834 230 D CB -0.412 40.439 40.800 0.085 0.000 0.955 230 D HN 0.193 nan 8.370 nan 0.000 0.465 231 R N 0.241 120.784 120.500 0.071 0.000 2.081 231 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 231 R C 2.009 178.397 176.300 0.146 0.000 1.131 231 R CA 1.503 57.611 56.100 0.013 0.000 0.960 231 R CB -0.157 30.014 30.300 -0.215 0.000 0.856 231 R HN 0.070 nan 8.270 nan 0.000 0.436 232 T N 0.390 115.089 114.554 0.243 0.000 2.652 232 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 232 T C 1.830 176.613 174.700 0.138 0.000 1.039 232 T CA 1.611 63.870 62.100 0.265 0.000 1.153 232 T CB -0.213 68.760 68.868 0.175 0.000 0.863 232 T HN 0.041 nan 8.240 nan 0.000 0.428 233 V N 2.058 122.024 119.914 0.087 0.000 2.343 233 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 233 V C 1.711 177.846 176.094 0.070 0.000 1.051 233 V CA 1.752 64.081 62.300 0.049 0.000 1.036 233 V CB -0.720 31.124 31.823 0.034 0.000 0.654 233 V HN 0.536 nan 8.190 nan 0.000 0.451 234 N N -1.004 117.747 118.700 0.086 0.000 2.322 234 N HA -0.014 4.725 4.740 -0.002 0.000 0.194 234 N C 1.472 177.040 175.510 0.095 0.000 1.126 234 N CA 0.405 53.509 53.050 0.091 0.000 0.845 234 N CB 0.191 38.721 38.487 0.071 0.000 0.976 234 N HN 0.333 nan 8.380 nan 0.000 0.475 235 T N 0.488 115.111 114.554 0.116 0.000 2.665 235 T HA -0.230 4.119 4.350 -0.002 0.000 0.268 235 T C 2.138 176.869 174.700 0.051 0.000 1.035 235 T CA 1.547 63.718 62.100 0.118 0.000 1.151 235 T CB -0.299 68.677 68.868 0.180 0.000 0.862 235 T HN 0.391 nan 8.240 nan 0.000 0.438 236 A N 1.111 123.961 122.820 0.049 0.000 1.883 236 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 236 A C 2.262 179.712 177.584 -0.224 0.000 1.186 236 A CA 1.566 53.557 52.037 -0.076 0.000 0.624 236 A CB -0.900 18.124 19.000 0.041 0.000 0.822 236 A HN 0.420 nan 8.150 nan 0.000 0.444 237 L N 0.047 121.261 121.223 -0.014 0.000 2.046 237 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 237 L C 2.321 179.170 176.870 -0.036 0.000 1.077 237 L CA 2.682 57.537 54.840 0.025 0.000 0.747 237 L CB -0.595 41.594 42.059 0.217 0.000 0.896 237 L HN 0.626 nan 8.230 nan 0.000 0.432 238 E N -0.360 119.837 120.200 -0.005 0.000 2.051 238 E HA -0.247 4.103 4.350 -0.002 0.000 0.192 238 E C 2.207 178.788 176.600 -0.032 0.000 0.991 238 E CA 1.904 58.302 56.400 -0.004 0.000 0.799 238 E CB -0.224 29.486 29.700 0.016 0.000 0.748 238 E HN 0.647 nan 8.360 nan 0.000 0.449 239 I N 0.346 120.881 120.570 -0.058 0.000 2.353 239 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 239 I C 2.351 178.398 176.117 -0.118 0.000 1.119 239 I CA 0.373 61.634 61.300 -0.065 0.000 1.417 239 I CB -0.022 37.934 38.000 -0.073 0.000 1.078 239 I HN 0.048 nan 8.210 nan 0.000 0.421 240 V N 1.218 120.987 119.914 -0.242 0.000 2.490 240 V HA -0.243 3.876 4.120 -0.002 0.000 0.250 240 V C 1.971 177.962 176.094 -0.172 0.000 1.061 240 V CA 1.752 63.853 62.300 -0.332 0.000 1.064 240 V CB -0.685 30.743 31.823 -0.659 0.000 0.670 240 V HN 0.489 nan 8.190 nan 0.000 0.461 241 N N -0.627 118.015 118.700 -0.096 0.000 2.424 241 N HA 0.111 4.850 4.740 -0.002 0.000 0.178 241 N C 1.624 177.129 175.510 -0.008 0.000 1.060 241 N CA 0.672 53.702 53.050 -0.033 0.000 0.901 241 N CB 0.429 38.913 38.487 -0.005 0.000 0.979 241 N HN 0.406 nan 8.380 nan 0.000 0.451 242 L N -1.051 120.171 121.223 -0.001 0.000 2.253 242 L HA 0.016 4.356 4.340 -0.002 0.000 0.205 242 L C 1.873 178.798 176.870 0.092 0.000 1.078 242 L CA 0.884 55.743 54.840 0.032 0.000 0.805 242 L CB 0.052 42.128 42.059 0.028 0.000 0.963 242 L HN 0.184 nan 8.230 nan 0.000 0.459 243 H N -1.388 117.654 119.070 -0.047 0.000 3.170 243 H HA 0.600 5.155 4.556 -0.001 0.000 0.130 243 H C -0.520 174.792 175.328 -0.027 0.000 1.146 243 H CA 0.415 56.446 56.048 -0.029 0.000 1.068 243 H CB 0.665 30.408 29.762 -0.030 0.000 0.980 243 H HN 0.059 nan 8.280 nan 0.000 0.259 244 A N -0.376 122.161 122.820 -0.471 0.000 2.540 244 A HA 0.495 4.814 4.320 -0.002 0.000 0.291 244 A C -1.016 176.380 177.584 -0.313 0.000 1.083 244 A CA -0.046 51.715 52.037 -0.458 0.000 0.650 244 A CB 0.395 19.017 19.000 -0.631 0.000 1.292 244 A HN 0.390 nan 8.150 nan 0.000 0.435 245 S N 1.374 116.917 115.700 -0.262 0.000 2.546 245 S HA 0.370 4.839 4.470 -0.002 0.000 0.290 245 S C -2.198 172.370 174.600 -0.053 0.000 1.262 245 S CA -0.566 57.488 58.200 -0.242 0.000 1.083 245 S CB -0.446 62.678 63.200 -0.126 0.000 0.859 245 S HN 0.376 nan 8.310 nan 0.000 0.495 246 P HA 0.010 nan 4.420 nan 0.000 0.264 246 P C -0.334 176.994 177.300 0.046 0.000 1.179 246 P CA 0.425 63.473 63.100 -0.088 0.000 0.763 246 P CB 0.054 31.703 31.700 -0.084 0.000 0.806 247 Y N -0.508 119.778 120.300 -0.023 0.000 2.524 247 Y HA 0.187 4.737 4.550 -0.002 0.000 0.276 247 Y C 1.381 177.271 175.900 -0.016 0.000 1.155 247 Y CA -0.217 57.872 58.100 -0.019 0.000 1.165 247 Y CB -0.812 37.636 38.460 -0.020 0.000 1.306 247 Y HN -0.031 nan 8.280 nan 0.000 0.522 248 V N 1.774 121.564 119.914 -0.205 0.000 2.270 248 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 248 V C 2.784 178.837 176.094 -0.069 0.000 1.043 248 V CA 2.477 64.718 62.300 -0.098 0.000 1.014 248 V CB -1.214 30.498 31.823 -0.186 0.000 0.645 248 V HN 0.553 nan 8.190 nan 0.000 0.447 249 A N 0.407 123.163 122.820 -0.106 0.000 1.902 249 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 249 A C 0.571 178.128 177.584 -0.046 0.000 1.181 249 A CA 1.878 53.864 52.037 -0.086 0.000 0.623 249 A CB -1.851 17.084 19.000 -0.108 0.000 0.818 249 A HN 0.522 nan 8.150 nan 0.000 0.443 250 P HA -0.161 nan 4.420 nan 0.000 0.215 250 P C 1.812 179.113 177.300 0.001 0.000 1.153 250 P CA 2.056 65.151 63.100 -0.008 0.000 0.853 250 P CB -0.109 31.604 31.700 0.021 0.000 0.788 251 A N -0.080 122.754 122.820 0.022 0.000 1.877 251 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 251 A C 2.326 179.917 177.584 0.011 0.000 1.186 251 A CA 2.262 54.315 52.037 0.027 0.000 0.620 251 A CB -1.652 17.379 19.000 0.051 0.000 0.822 251 A HN 0.194 nan 8.150 nan 0.000 0.443 252 A N -0.254 122.564 122.820 -0.003 0.000 1.933 252 A HA 0.166 4.485 4.320 -0.002 0.000 0.218 252 A C 2.498 180.077 177.584 -0.009 0.000 1.175 252 A CA 2.101 54.132 52.037 -0.010 0.000 0.628 252 A CB -0.982 18.000 19.000 -0.029 0.000 0.814 252 A HN 1.043 nan 8.150 nan 0.000 0.444 253 A N 0.092 122.902 122.820 -0.017 0.000 1.877 253 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 253 A C 2.106 179.691 177.584 0.002 0.000 1.186 253 A CA 1.555 53.583 52.037 -0.016 0.000 0.620 253 A CB -0.667 18.314 19.000 -0.031 0.000 0.822 253 A HN 0.483 nan 8.150 nan 0.000 0.443 254 I N 0.085 120.657 120.570 0.004 0.000 2.163 254 I HA -0.259 3.910 4.170 -0.002 0.000 0.243 254 I C 2.074 178.215 176.117 0.040 0.000 1.085 254 I CA 1.034 62.347 61.300 0.021 0.000 1.347 254 I CB -0.301 37.710 38.000 0.017 0.000 1.044 254 I HN 0.242 nan 8.210 nan 0.000 0.408 255 I N 0.523 121.112 120.570 0.032 0.000 2.394 255 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 255 I C 2.504 178.645 176.117 0.039 0.000 1.136 255 I CA 1.437 62.760 61.300 0.039 0.000 1.425 255 I CB -1.326 36.692 38.000 0.029 0.000 1.079 255 I HN 0.411 nan 8.210 nan 0.000 0.425 256 E N 0.775 120.992 120.200 0.029 0.000 2.106 256 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 256 E C 2.314 178.941 176.600 0.043 0.000 0.984 256 E CA 1.113 57.529 56.400 0.027 0.000 0.806 256 E CB 0.054 29.762 29.700 0.013 0.000 0.750 256 E HN 0.385 nan 8.360 nan 0.000 0.458 257 M N 0.282 119.917 119.600 0.058 0.000 2.099 257 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 257 M C 2.463 178.838 176.300 0.125 0.000 1.067 257 M CA 1.611 56.967 55.300 0.093 0.000 1.124 257 M CB -0.142 32.524 32.600 0.110 0.000 1.353 257 M HN 0.185 nan 8.290 nan 0.000 0.410 258 A N -0.012 122.885 122.820 0.129 0.000 1.933 258 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 258 A C 2.038 179.701 177.584 0.131 0.000 1.175 258 A CA 2.055 54.187 52.037 0.157 0.000 0.628 258 A CB -0.845 18.234 19.000 0.131 0.000 0.814 258 A HN 0.592 nan 8.150 nan 0.000 0.444 259 E N -0.504 119.744 120.200 0.079 0.000 2.072 259 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 259 E C 2.176 178.789 176.600 0.021 0.000 0.985 259 E CA 1.194 57.621 56.400 0.045 0.000 0.801 259 E CB -0.181 29.537 29.700 0.030 0.000 0.750 259 E HN 0.537 nan 8.360 nan 0.000 0.452 260 S N -0.755 114.962 115.700 0.028 0.000 2.370 260 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 260 S C 1.799 176.378 174.600 -0.035 0.000 1.033 260 S CA 1.393 59.594 58.200 0.002 0.000 1.011 260 S CB -0.491 62.721 63.200 0.020 0.000 0.852 260 S HN 0.544 nan 8.310 nan 0.000 0.457 261 Y N 1.876 122.076 120.300 -0.166 0.000 2.089 261 Y HA -0.057 4.491 4.550 -0.002 0.000 0.282 261 Y C 1.964 177.745 175.900 -0.200 0.000 1.139 261 Y CA 1.867 59.782 58.100 -0.309 0.000 1.123 261 Y CB -0.665 37.433 38.460 -0.604 0.000 0.980 261 Y HN 0.232 nan 8.280 nan 0.000 0.493 262 L N 0.230 121.358 121.223 -0.160 0.000 2.042 262 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 262 L C 2.028 178.785 176.870 -0.188 0.000 1.076 262 L CA 1.879 56.608 54.840 -0.184 0.000 0.749 262 L CB -0.473 41.589 42.059 0.005 0.000 0.893 262 L HN 0.170 nan 8.230 nan 0.000 0.432 263 K N -0.671 119.653 120.400 -0.127 0.000 2.417 263 K HA -0.007 4.313 4.320 -0.002 0.000 0.196 263 K C -0.034 176.498 176.600 -0.114 0.000 1.023 263 K CA 0.065 56.292 56.287 -0.099 0.000 1.122 263 K CB 0.136 32.605 32.500 -0.053 0.000 0.850 263 K HN 0.049 nan 8.250 nan 0.000 0.521 264 D N 1.014 121.313 120.400 -0.168 0.000 2.689 264 D HA -0.190 4.449 4.640 -0.002 0.000 0.237 264 D C 0.306 176.555 176.300 -0.085 0.000 1.148 264 D CA 0.319 54.230 54.000 -0.148 0.000 0.656 264 D CB -1.147 39.569 40.800 -0.140 0.000 1.050 264 D HN 0.232 nan 8.370 nan 0.000 0.426 265 L N 0.401 121.585 121.223 -0.067 0.000 2.240 265 L HA 0.014 4.353 4.340 -0.002 0.000 0.211 265 L C 1.603 178.458 176.870 -0.025 0.000 1.106 265 L CA 1.025 55.843 54.840 -0.037 0.000 0.793 265 L CB -0.239 41.806 42.059 -0.023 0.000 0.927 265 L HN 0.242 nan 8.230 nan 0.000 0.446 266 K N 0.246 120.629 120.400 -0.028 0.000 3.117 266 K HA -0.173 4.146 4.320 -0.002 0.000 0.269 266 K C -0.236 176.367 176.600 0.005 0.000 1.098 266 K CA 0.523 56.803 56.287 -0.012 0.000 0.785 266 K CB -1.550 30.942 32.500 -0.013 0.000 1.242 266 K HN 0.320 nan 8.250 nan 0.000 0.491 267 K N 0.843 121.248 120.400 0.008 0.000 2.295 267 K HA 0.202 4.521 4.320 -0.002 0.000 0.270 267 K C 0.389 177.006 176.600 0.029 0.000 1.011 267 K CA -0.294 56.003 56.287 0.018 0.000 0.953 267 K CB 1.029 33.539 32.500 0.017 0.000 0.956 267 K HN -0.078 nan 8.250 nan 0.000 0.477 268 V N 5.460 125.394 119.914 0.034 0.000 2.389 268 V HA 0.230 4.349 4.120 -0.002 0.000 0.264 268 V C -0.113 176.006 176.094 0.041 0.000 1.049 268 V CA -0.299 62.029 62.300 0.047 0.000 0.932 268 V CB -0.075 31.785 31.823 0.062 0.000 1.011 268 V HN 0.515 nan 8.190 nan 0.000 0.475 269 L N 5.912 127.163 121.223 0.046 0.000 2.431 269 L HA 0.595 4.934 4.340 -0.002 0.000 0.266 269 L C -0.515 176.384 176.870 0.048 0.000 0.978 269 L CA -0.611 54.251 54.840 0.036 0.000 0.822 269 L CB 2.592 44.676 42.059 0.041 0.000 1.310 269 L HN 0.428 nan 8.230 nan 0.000 0.409 270 I N 2.236 122.826 120.570 0.033 0.000 2.379 270 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 270 I C -0.415 175.727 176.117 0.042 0.000 1.063 270 I CA 0.035 61.363 61.300 0.048 0.000 1.351 270 I CB 0.439 38.462 38.000 0.037 0.000 1.410 270 I HN 0.551 nan 8.210 nan 0.000 0.505 271 C N 3.287 122.623 119.300 0.060 0.000 3.080 271 C HA 0.415 4.874 4.460 -0.002 0.000 0.307 271 C C 0.360 175.395 174.990 0.076 0.000 1.311 271 C CA -0.848 58.205 59.018 0.058 0.000 1.533 271 C CB 1.892 29.676 27.740 0.074 0.000 1.970 271 C HN 0.707 nan 8.230 nan 0.000 0.467 272 S N 0.860 116.613 115.700 0.089 0.000 2.499 272 S HA 0.568 5.037 4.470 -0.002 0.000 0.275 272 S C -0.271 174.464 174.600 0.225 0.000 1.257 272 S CA 0.309 58.599 58.200 0.151 0.000 1.050 272 S CB 0.152 63.446 63.200 0.156 0.000 0.937 272 S HN 0.862 nan 8.310 nan 0.000 0.490 273 T N 4.166 118.781 114.554 0.101 0.000 2.883 273 T HA 0.440 4.789 4.350 -0.002 0.000 0.301 273 T C -1.065 173.166 174.700 -0.782 0.000 1.158 273 T CA -0.739 61.245 62.100 -0.193 0.000 1.007 273 T CB 0.909 69.719 68.868 -0.096 0.000 1.186 273 T HN 0.585 nan 8.240 nan 0.000 0.499 274 L N 4.270 124.616 121.223 -1.462 0.000 2.534 274 L HA 0.421 4.760 4.340 -0.002 0.000 0.271 274 L C -0.756 175.835 176.870 -0.463 0.000 1.178 274 L CA 0.417 54.480 54.840 -1.295 0.000 0.907 274 L CB -0.278 41.179 42.059 -1.003 0.000 1.164 274 L HN 0.535 nan 8.230 nan 0.000 0.482 275 L N 6.159 127.238 121.223 -0.240 0.000 2.292 275 L HA 0.345 4.684 4.340 -0.002 0.000 0.284 275 L C 0.365 177.222 176.870 -0.021 0.000 1.065 275 L CA -0.154 54.664 54.840 -0.037 0.000 0.806 275 L CB 0.717 42.852 42.059 0.126 0.000 1.175 275 L HN 0.661 nan 8.230 nan 0.000 0.431 276 E N 2.449 122.636 120.200 -0.022 0.000 3.646 276 E HA 0.310 4.660 4.350 -0.002 0.000 0.211 276 E C 0.720 177.311 176.600 -0.015 0.000 1.034 276 E CA 0.107 56.498 56.400 -0.015 0.000 1.341 276 E CB 1.039 30.720 29.700 -0.032 0.000 1.202 276 E HN 0.997 nan 8.360 nan 0.000 0.447 277 G N 0.869 109.671 108.800 0.003 0.000 2.380 277 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.197 277 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.197 277 G C 0.231 175.095 174.900 -0.059 0.000 1.001 277 G CA -0.757 44.328 45.100 -0.025 0.000 0.668 277 G HN 0.250 nan 8.290 nan 0.000 0.483 278 Q N -0.269 119.480 119.800 -0.086 0.000 2.330 278 Q HA 0.510 4.849 4.340 -0.002 0.000 0.279 278 Q C 0.603 176.503 176.000 -0.167 0.000 1.024 278 Q CA 0.373 56.013 55.803 -0.272 0.000 0.900 278 Q CB -0.064 28.470 28.738 -0.341 0.000 1.221 278 Q HN 0.653 nan 8.270 nan 0.000 0.396 279 Y N 0.017 120.212 120.300 -0.175 0.000 4.753 279 Y HA -0.293 4.256 4.550 -0.001 0.000 0.232 279 Y C 1.219 177.077 175.900 -0.069 0.000 1.029 279 Y CA 1.113 59.067 58.100 -0.243 0.000 1.996 279 Y CB -1.996 36.025 38.460 -0.732 0.000 1.602 279 Y HN 0.987 nan 8.280 nan 0.000 0.621 280 G N -1.142 107.654 108.800 -0.007 0.000 2.136 280 G HA2 -0.292 3.668 3.960 -0.002 0.000 0.242 280 G HA3 -0.292 3.668 3.960 -0.002 0.000 0.242 280 G C -0.195 174.567 174.900 -0.229 0.000 0.989 280 G CA 0.223 45.260 45.100 -0.106 0.000 0.682 280 G HN 0.701 nan 8.290 nan 0.000 0.522 281 H N -0.117 119.009 119.070 0.093 0.000 2.524 281 H HA 0.726 5.281 4.556 -0.001 0.000 0.353 281 H C -0.433 174.944 175.328 0.082 0.000 1.136 281 H CA 0.112 56.233 56.048 0.122 0.000 1.193 281 H CB 2.177 32.074 29.762 0.226 0.000 1.558 281 H HN 0.191 nan 8.280 nan 0.000 0.515 282 S N 1.613 117.421 115.700 0.180 0.000 2.627 282 S HA 0.246 4.715 4.470 -0.002 0.000 0.283 282 S C -0.984 173.688 174.600 0.120 0.000 1.127 282 S CA -0.867 57.398 58.200 0.109 0.000 0.863 282 S CB 2.065 65.300 63.200 0.057 0.000 1.121 282 S HN 0.763 nan 8.310 nan 0.000 0.479 286 F N 3.850 123.814 119.950 0.023 0.000 2.399 286 F HA 0.861 5.388 4.527 -0.001 0.000 0.334 286 F C 0.819 176.613 175.800 -0.011 0.000 1.097 286 F CA -0.104 57.900 58.000 0.008 0.000 1.076 286 F CB 1.923 40.914 39.000 -0.015 0.000 1.162 286 F HN 0.461 nan 8.300 nan 0.000 0.495 287 G N 0.550 109.433 108.800 0.138 0.000 2.704 287 G HA2 0.503 4.462 3.960 -0.002 0.000 0.293 287 G HA3 0.503 4.462 3.960 -0.002 0.000 0.293 287 G C -1.018 173.924 174.900 0.070 0.000 1.421 287 G CA -0.770 44.354 45.100 0.039 0.000 0.870 287 G HN 0.862 nan 8.290 nan 0.000 0.492 288 G N -0.600 108.198 108.800 -0.005 0.000 2.364 288 G HA2 0.541 4.500 3.960 -0.002 0.000 0.267 288 G HA3 0.541 4.500 3.960 -0.002 0.000 0.267 288 G C -0.160 174.805 174.900 0.107 0.000 1.233 288 G CA 0.584 45.707 45.100 0.039 0.000 0.885 288 G HN 0.916 nan 8.290 nan 0.000 0.490 289 T N 3.071 117.703 114.554 0.130 0.000 2.886 289 T HA 0.539 4.888 4.350 -0.002 0.000 0.330 289 T C -3.002 171.776 174.700 0.131 0.000 1.488 289 T CA -0.964 61.241 62.100 0.174 0.000 1.054 289 T CB 2.268 71.319 68.868 0.306 0.000 1.348 289 T HN 0.299 nan 8.240 nan 0.000 0.489 290 P HA 0.347 nan 4.420 nan 0.000 0.268 290 P C -0.541 176.810 177.300 0.086 0.000 1.204 290 P CA -0.110 63.057 63.100 0.110 0.000 0.768 290 P CB 0.621 32.401 31.700 0.132 0.000 0.842 291 V N 1.060 121.020 119.914 0.076 0.000 3.141 291 V HA 0.614 4.733 4.120 -0.002 0.000 0.312 291 V C -0.654 175.477 176.094 0.063 0.000 1.157 291 V CA -1.112 61.228 62.300 0.067 0.000 1.041 291 V CB 2.176 34.044 31.823 0.075 0.000 1.071 291 V HN 0.183 nan 8.190 nan 0.000 0.441 292 V N 2.915 122.862 119.914 0.056 0.000 2.357 292 V HA 0.473 4.592 4.120 -0.002 0.000 0.284 292 V C -0.222 175.904 176.094 0.053 0.000 1.018 292 V CA -0.330 61.998 62.300 0.046 0.000 0.841 292 V CB 1.146 32.989 31.823 0.032 0.000 0.991 292 V HN 0.732 nan 8.190 nan 0.000 0.437 293 L N 5.270 126.523 121.223 0.050 0.000 2.272 293 L HA 0.845 5.184 4.340 -0.002 0.000 0.289 293 L C 0.725 177.592 176.870 -0.005 0.000 1.032 293 L CA 0.089 54.956 54.840 0.046 0.000 0.810 293 L CB 1.312 43.412 42.059 0.069 0.000 1.205 293 L HN 0.785 nan 8.230 nan 0.000 0.422 294 G N 0.826 109.606 108.800 -0.033 0.000 3.021 294 G HA2 0.507 4.466 3.960 -0.002 0.000 0.290 294 G HA3 0.507 4.466 3.960 -0.002 0.000 0.290 294 G C 0.491 175.256 174.900 -0.226 0.000 1.291 294 G CA 0.169 45.205 45.100 -0.106 0.000 0.834 294 G HN 0.528 nan 8.290 nan 0.000 0.564 295 A N -0.268 122.388 122.820 -0.273 0.000 1.986 295 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 295 A C 1.665 179.116 177.584 -0.223 0.000 1.171 295 A CA 1.757 53.562 52.037 -0.388 0.000 0.640 295 A CB -0.384 18.470 19.000 -0.242 0.000 0.811 295 A HN 0.433 nan 8.150 nan 0.000 0.451 296 N N -0.249 118.414 118.700 -0.062 0.000 2.313 296 N HA 0.272 5.011 4.740 -0.002 0.000 0.207 296 N C 1.074 176.677 175.510 0.156 0.000 1.141 296 N CA 0.969 54.051 53.050 0.053 0.000 0.830 296 N CB 0.266 38.775 38.487 0.036 0.000 1.008 296 N HN 0.646 nan 8.380 nan 0.000 0.481 297 G N 0.302 109.224 108.800 0.204 0.000 2.509 297 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.256 297 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.256 297 G C -0.396 174.626 174.900 0.202 0.000 1.152 297 G CA -0.239 45.006 45.100 0.241 0.000 0.951 297 G HN 0.079 nan 8.290 nan 0.000 0.559 298 V N 2.990 123.069 119.914 0.275 0.000 2.364 298 V HA 0.309 4.428 4.120 -0.002 0.000 0.252 298 V C 0.939 177.094 176.094 0.103 0.000 1.075 298 V CA 0.611 63.015 62.300 0.172 0.000 1.033 298 V CB 0.130 32.038 31.823 0.142 0.000 1.116 298 V HN 0.563 nan 8.190 nan 0.000 0.488 302 V N 3.341 123.257 119.914 0.003 0.000 2.334 302 V HA 0.479 4.598 4.120 -0.002 0.000 0.281 302 V C -0.289 175.798 176.094 -0.012 0.000 1.016 302 V CA -0.432 61.870 62.300 0.003 0.000 0.832 302 V CB 1.165 32.977 31.823 -0.017 0.000 0.999 302 V HN 0.590 nan 8.190 nan 0.000 0.439 303 I N 4.192 124.766 120.570 0.007 0.000 2.325 303 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 303 I C 0.450 176.546 176.117 -0.035 0.000 1.019 303 I CA -0.062 61.231 61.300 -0.012 0.000 1.302 303 I CB 1.129 39.136 38.000 0.012 0.000 1.401 303 I HN 0.646 nan 8.210 nan 0.000 0.485 304 E N 7.522 127.642 120.200 -0.134 0.000 2.109 304 E HA 0.361 4.710 4.350 -0.002 0.000 0.278 304 E C -0.950 175.530 176.600 -0.201 0.000 0.954 304 E CA -0.713 55.495 56.400 -0.321 0.000 0.779 304 E CB 0.952 30.345 29.700 -0.513 0.000 1.093 304 E HN 0.520 nan 8.360 nan 0.000 0.401 305 L N 4.256 125.443 121.223 -0.060 0.000 2.416 305 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 305 L C 0.619 177.501 176.870 0.019 0.000 1.161 305 L CA 0.114 54.928 54.840 -0.044 0.000 0.845 305 L CB 0.543 42.488 42.059 -0.190 0.000 1.119 305 L HN 0.555 nan 8.230 nan 0.000 0.464 306 Q N 3.925 123.769 119.800 0.073 0.000 3.004 306 Q HA 0.252 4.591 4.340 -0.002 0.000 0.256 306 Q C -0.607 175.486 176.000 0.156 0.000 1.387 306 Q CA -0.103 55.743 55.803 0.071 0.000 0.962 306 Q CB 0.039 28.810 28.738 0.056 0.000 1.676 306 Q HN 0.468 nan 8.270 nan 0.000 0.568 307 L N 1.813 123.134 121.223 0.163 0.000 2.461 307 L HA 0.059 4.399 4.340 -0.002 0.000 0.272 307 L C 0.783 177.731 176.870 0.129 0.000 1.197 307 L CA -0.465 54.491 54.840 0.193 0.000 0.836 307 L CB 0.051 42.218 42.059 0.180 0.000 1.105 307 L HN 0.547 nan 8.230 nan 0.000 0.477 308 N N -0.187 118.588 118.700 0.125 0.000 2.364 308 N HA 0.072 4.811 4.740 -0.002 0.000 0.264 308 N C 0.779 176.339 175.510 0.083 0.000 1.263 308 N CA -0.163 52.937 53.050 0.083 0.000 0.959 308 N CB 0.379 38.906 38.487 0.067 0.000 1.204 308 N HN 0.577 nan 8.380 nan 0.000 0.550 309 S N -0.981 114.758 115.700 0.065 0.000 2.382 309 S HA -0.197 4.272 4.470 -0.002 0.000 0.228 309 S C 1.241 175.887 174.600 0.077 0.000 1.027 309 S CA 1.124 59.363 58.200 0.066 0.000 0.991 309 S CB -0.612 62.618 63.200 0.049 0.000 0.823 309 S HN 0.622 nan 8.310 nan 0.000 0.469 310 E N 1.735 121.981 120.200 0.076 0.000 2.051 310 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 310 E C 2.172 178.833 176.600 0.101 0.000 0.991 310 E CA 1.570 58.019 56.400 0.081 0.000 0.799 310 E CB -0.347 29.396 29.700 0.073 0.000 0.748 310 E HN 0.747 nan 8.360 nan 0.000 0.449 311 E N 0.440 120.710 120.200 0.117 0.000 2.072 311 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 311 E C 1.957 178.650 176.600 0.155 0.000 0.985 311 E CA 1.046 57.531 56.400 0.142 0.000 0.801 311 E CB -0.068 29.735 29.700 0.170 0.000 0.750 311 E HN 0.092 nan 8.360 nan 0.000 0.452 312 K N 0.929 121.415 120.400 0.143 0.000 2.097 312 K HA -0.117 4.203 4.320 -0.002 0.000 0.206 312 K C 2.081 178.797 176.600 0.192 0.000 1.049 312 K CA 1.121 57.505 56.287 0.162 0.000 0.933 312 K CB -0.071 32.503 32.500 0.125 0.000 0.717 312 K HN 0.098 nan 8.250 nan 0.000 0.442 313 A N 1.476 124.381 122.820 0.141 0.000 1.933 313 A HA -0.134 4.186 4.320 -0.002 0.000 0.218 313 A C 1.861 179.518 177.584 0.121 0.000 1.175 313 A CA 1.344 53.455 52.037 0.123 0.000 0.628 313 A CB -0.294 18.760 19.000 0.089 0.000 0.814 313 A HN 0.172 nan 8.150 nan 0.000 0.444 314 K N -1.115 119.355 120.400 0.118 0.000 2.097 314 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 314 K C 1.676 178.317 176.600 0.068 0.000 1.050 314 K CA 1.078 57.414 56.287 0.082 0.000 0.938 314 K CB -0.711 31.836 32.500 0.078 0.000 0.718 314 K HN 0.539 nan 8.250 nan 0.000 0.442 315 F N 2.965 122.896 119.950 -0.032 0.000 2.134 315 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 315 F C 1.599 177.356 175.800 -0.072 0.000 1.097 315 F CA 1.616 59.555 58.000 -0.101 0.000 1.264 315 F CB -0.063 38.842 39.000 -0.158 0.000 1.001 315 F HN 0.036 nan 8.300 nan 0.000 0.479 316 D N 0.285 120.855 120.400 0.283 0.000 2.149 316 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 316 D C 2.136 178.473 176.300 0.062 0.000 0.990 316 D CA 1.548 55.698 54.000 0.248 0.000 0.839 316 D CB -0.445 40.520 40.800 0.276 0.000 0.948 316 D HN 0.493 nan 8.370 nan 0.000 0.460 317 E N 0.455 120.670 120.200 0.024 0.000 2.106 317 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 317 E C 2.094 178.641 176.600 -0.087 0.000 0.984 317 E CA 0.881 57.271 56.400 -0.017 0.000 0.806 317 E CB -0.005 29.692 29.700 -0.006 0.000 0.750 317 E HN 0.202 nan 8.360 nan 0.000 0.458 318 A N 1.600 124.318 122.820 -0.171 0.000 1.855 318 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 318 A C 2.147 179.569 177.584 -0.269 0.000 1.191 318 A CA 1.013 52.900 52.037 -0.251 0.000 0.613 318 A CB -0.436 18.328 19.000 -0.393 0.000 0.829 318 A HN 0.110 nan 8.150 nan 0.000 0.442 319 I N 0.185 120.537 120.570 -0.363 0.000 2.264 319 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 319 I C 2.926 178.964 176.117 -0.132 0.000 1.111 319 I CA 1.434 62.547 61.300 -0.311 0.000 1.382 319 I CB -1.597 36.088 38.000 -0.526 0.000 1.060 319 I HN 0.379 nan 8.210 nan 0.000 0.418 320 A N 0.419 123.195 122.820 -0.073 0.000 1.908 320 A HA -0.212 4.108 4.320 -0.002 0.000 0.218 320 A C 2.242 179.806 177.584 -0.033 0.000 1.181 320 A CA 1.540 53.569 52.037 -0.014 0.000 0.627 320 A CB -0.434 18.569 19.000 0.005 0.000 0.818 320 A HN 0.341 nan 8.150 nan 0.000 0.445 321 E N -0.469 119.693 120.200 -0.062 0.000 2.077 321 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 321 E C 2.225 178.790 176.600 -0.058 0.000 0.989 321 E CA 1.711 58.073 56.400 -0.063 0.000 0.800 321 E CB -0.766 28.885 29.700 -0.082 0.000 0.746 321 E HN 0.616 nan 8.360 nan 0.000 0.452 322 T N 1.140 115.653 114.554 -0.068 0.000 2.708 322 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 322 T C 1.966 176.654 174.700 -0.020 0.000 1.037 322 T CA 1.843 63.915 62.100 -0.047 0.000 1.146 322 T CB -0.122 68.715 68.868 -0.051 0.000 0.865 322 T HN 0.064 nan 8.240 nan 0.000 0.435 323 K N 1.104 121.498 120.400 -0.011 0.000 2.057 323 K HA -0.047 4.272 4.320 -0.002 0.000 0.207 323 K C 2.426 179.029 176.600 0.005 0.000 1.049 323 K CA 1.154 57.450 56.287 0.014 0.000 0.931 323 K CB -0.106 32.414 32.500 0.033 0.000 0.714 323 K HN 0.151 nan 8.250 nan 0.000 0.440 324 R N -0.036 120.460 120.500 -0.007 0.000 2.073 324 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 324 R C 2.137 178.426 176.300 -0.017 0.000 1.134 324 R CA 2.038 58.131 56.100 -0.012 0.000 0.952 324 R CB -0.170 30.118 30.300 -0.020 0.000 0.850 324 R HN 0.271 nan 8.270 nan 0.000 0.433 325 M N 0.156 119.741 119.600 -0.026 0.000 2.319 325 M HA -0.095 4.384 4.480 -0.002 0.000 0.265 325 M C 2.281 178.570 176.300 -0.019 0.000 1.068 325 M CA 1.234 56.517 55.300 -0.029 0.000 1.118 325 M CB -0.077 32.498 32.600 -0.041 0.000 1.395 325 M HN 0.086 nan 8.290 nan 0.000 0.435 326 K N 1.076 121.470 120.400 -0.009 0.000 2.147 326 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 326 K C 1.531 178.134 176.600 0.005 0.000 1.049 326 K CA 1.304 57.592 56.287 0.002 0.000 0.936 326 K CB -0.012 32.497 32.500 0.016 0.000 0.722 326 K HN 0.286 nan 8.250 nan 0.000 0.446 327 A N 1.125 123.947 122.820 0.002 0.000 2.258 327 A HA 0.083 4.402 4.320 -0.002 0.000 0.206 327 A C 0.751 178.332 177.584 -0.004 0.000 1.222 327 A CA 0.282 52.321 52.037 0.002 0.000 0.822 327 A CB -0.652 18.350 19.000 0.003 0.000 0.804 327 A HN 0.522 nan 8.150 nan 0.000 0.483 328 L N -3.071 118.147 121.223 -0.009 0.000 3.858 328 L HA -0.326 4.013 4.340 -0.002 0.000 0.425 328 L C 0.820 177.677 176.870 -0.021 0.000 1.177 328 L CA 0.234 55.065 54.840 -0.016 0.000 0.943 328 L CB -2.488 39.564 42.059 -0.012 0.000 1.861 328 L HN 0.599 nan 8.230 nan 0.000 0.985 329 A N 0.000 122.807 122.820 -0.022 0.000 2.254 329 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 329 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 329 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486