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 3deh_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TXXXXXXXXX DATA SEQUENCE XXKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.267 176.300 -0.054 0.000 2.045 34 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 34 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 35 N N -0.734 117.938 118.700 -0.047 0.000 2.322 35 N HA 0.182 4.933 4.740 0.019 0.000 0.181 35 N C -0.391 175.066 175.510 -0.089 0.000 1.088 35 N CA -0.109 52.907 53.050 -0.058 0.000 0.885 35 N CB 0.753 39.231 38.487 -0.015 0.000 1.013 35 N HN 0.084 nan 8.380 nan 0.000 0.472 36 S N -0.166 115.494 115.700 -0.066 0.000 2.500 36 S HA 0.350 4.831 4.470 0.019 0.000 0.301 36 S C -1.044 173.526 174.600 -0.051 0.000 1.092 36 S CA -0.704 57.486 58.200 -0.017 0.000 1.030 36 S CB 0.315 63.569 63.200 0.089 0.000 1.031 36 S HN 0.061 nan 8.310 nan 0.000 0.483 37 Y N 2.971 123.283 120.300 0.020 0.000 2.597 37 Y HA 0.116 4.675 4.550 0.016 0.000 0.336 37 Y C 1.048 176.966 175.900 0.030 0.000 1.216 37 Y CA 0.431 58.540 58.100 0.014 0.000 1.463 37 Y CB 0.450 38.896 38.460 -0.024 0.000 1.303 37 Y HN 0.522 nan 8.280 nan 0.000 0.576 38 K N 4.062 124.609 120.400 0.246 0.000 2.315 38 K HA 0.107 4.438 4.320 0.019 0.000 0.291 38 K C -0.322 176.399 176.600 0.202 0.000 1.074 38 K CA -0.239 56.141 56.287 0.155 0.000 0.936 38 K CB 0.116 32.682 32.500 0.111 0.000 1.049 38 K HN 0.633 nan 8.250 nan 0.000 0.471 39 M N 3.771 123.448 119.600 0.127 0.000 2.655 39 M HA 0.071 4.562 4.480 0.019 0.000 0.311 39 M C -0.374 175.990 176.300 0.107 0.000 1.229 39 M CA 0.042 55.418 55.300 0.126 0.000 0.972 39 M CB -0.235 32.409 32.600 0.074 0.000 1.366 39 M HN 0.582 nan 8.290 nan 0.000 0.500 40 D N -1.605 118.829 120.400 0.057 0.000 2.501 40 D HA 0.089 4.740 4.640 0.019 0.000 0.226 40 D C -0.002 176.275 176.300 -0.038 0.000 1.198 40 D CA -0.329 53.673 54.000 0.004 0.000 0.830 40 D CB -0.194 40.586 40.800 -0.035 0.000 1.014 40 D HN 0.060 nan 8.370 nan 0.000 0.496 41 Y N 0.743 121.043 120.300 -0.000 0.000 2.394 41 Y HA 0.150 4.703 4.550 0.004 0.000 0.351 41 Y C -0.743 175.151 175.900 -0.011 0.000 1.272 41 Y CA -1.499 56.599 58.100 -0.004 0.000 1.508 41 Y CB -0.040 38.417 38.460 -0.006 0.000 1.369 41 Y HN -0.111 nan 8.280 nan 0.000 0.639 42 P HA -0.145 nan 4.420 nan 0.000 0.217 42 P C -0.755 176.580 177.300 0.058 0.000 1.148 42 P CA 1.682 64.832 63.100 0.083 0.000 0.828 42 P CB 0.300 32.045 31.700 0.076 0.000 0.783 43 E N -2.568 117.669 120.200 0.061 0.000 2.340 43 E HA 0.241 4.602 4.350 0.019 0.000 0.273 43 E C 0.640 177.198 176.600 -0.069 0.000 0.891 43 E CA -0.806 55.588 56.400 -0.010 0.000 0.757 43 E CB 1.271 30.960 29.700 -0.018 0.000 1.231 43 E HN -0.241 nan 8.360 nan 0.000 0.439 44 M N 0.667 120.147 119.600 -0.200 0.000 2.080 44 M HA 0.019 4.510 4.480 0.019 0.000 0.260 44 M C 0.957 176.966 176.300 -0.485 0.000 1.068 44 M CA 1.841 56.870 55.300 -0.452 0.000 1.109 44 M CB -1.103 30.963 32.600 -0.892 0.000 1.342 44 M HN 0.845 nan 8.290 nan 0.000 0.405 45 G N -0.654 107.936 108.800 -0.351 0.000 2.354 45 G HA2 0.152 4.123 3.960 0.019 0.000 0.582 45 G HA3 0.152 4.123 3.960 0.019 0.000 0.582 45 G C -1.400 173.552 174.900 0.088 0.000 1.316 45 G CA -0.951 44.101 45.100 -0.081 0.000 0.995 45 G HN 0.256 nan 8.290 nan 0.000 0.573 46 L N -0.926 120.419 121.223 0.204 0.000 2.452 46 L HA 0.670 5.022 4.340 0.019 0.000 0.267 46 L C 1.096 178.005 176.870 0.066 0.000 1.188 46 L CA -0.774 54.182 54.840 0.193 0.000 0.821 46 L CB 0.970 43.190 42.059 0.268 0.000 1.102 46 L HN 1.052 nan 8.230 nan 0.000 0.470 47 C N 3.606 122.859 119.300 -0.079 0.000 2.978 47 C HA 0.621 5.092 4.460 0.019 0.000 0.274 47 C C -0.191 174.598 174.990 -0.335 0.000 1.087 47 C CA -0.608 58.160 59.018 -0.417 0.000 1.453 47 C CB -1.373 26.054 27.740 -0.522 0.000 1.838 47 C HN 0.650 nan 8.230 nan 0.000 0.470 48 I N 5.447 125.817 120.570 -0.333 0.000 2.471 48 I HA 0.322 4.503 4.170 0.019 0.000 0.286 48 I C 0.375 176.353 176.117 -0.231 0.000 1.079 48 I CA 0.591 61.787 61.300 -0.173 0.000 1.398 48 I CB 0.745 38.736 38.000 -0.014 0.000 1.403 48 I HN 0.491 nan 8.210 nan 0.000 0.530 49 I N 7.848 128.330 120.570 -0.147 0.000 2.405 49 I HA 0.305 4.486 4.170 0.019 0.000 0.280 49 I C -0.599 175.486 176.117 -0.053 0.000 1.027 49 I CA -0.555 60.670 61.300 -0.125 0.000 1.161 49 I CB 0.858 38.788 38.000 -0.117 0.000 1.300 49 I HN 0.332 nan 8.210 nan 0.000 0.463 50 I N 6.509 127.065 120.570 -0.024 0.000 2.337 50 I HA 0.151 4.333 4.170 0.019 0.000 0.291 50 I C 0.459 176.583 176.117 0.011 0.000 1.046 50 I CA 0.291 61.596 61.300 0.009 0.000 1.324 50 I CB 0.383 38.410 38.000 0.046 0.000 1.409 50 I HN 0.549 nan 8.210 nan 0.000 0.494 51 N N 5.929 124.628 118.700 -0.001 0.000 2.573 51 N HA 0.275 5.026 4.740 0.019 0.000 0.262 51 N C -1.247 174.245 175.510 -0.030 0.000 1.029 51 N CA -0.608 52.440 53.050 -0.003 0.000 0.882 51 N CB 0.623 39.106 38.487 -0.006 0.000 1.204 51 N HN 0.442 nan 8.380 nan 0.000 0.519 52 N N 2.985 121.666 118.700 -0.030 0.000 2.437 52 N HA 0.106 4.858 4.740 0.019 0.000 0.259 52 N C 0.554 175.963 175.510 -0.169 0.000 0.983 52 N CA -0.244 52.706 53.050 -0.166 0.000 0.937 52 N CB 2.166 40.528 38.487 -0.209 0.000 1.122 52 N HN 0.660 nan 8.380 nan 0.000 0.499 53 K N 1.833 122.107 120.400 -0.210 0.000 2.262 53 K HA 0.198 4.529 4.320 0.019 0.000 0.200 53 K C -0.352 176.204 176.600 -0.073 0.000 1.058 53 K CA 0.479 56.727 56.287 -0.065 0.000 0.974 53 K CB 0.409 32.892 32.500 -0.029 0.000 0.910 53 K HN 0.374 nan 8.250 nan 0.000 0.484 54 N N 0.600 119.137 118.700 -0.272 0.000 2.372 54 N HA 0.236 4.987 4.740 0.019 0.000 0.291 54 N C -1.374 173.915 175.510 -0.369 0.000 1.024 54 N CA -0.321 52.657 53.050 -0.121 0.000 0.873 54 N CB 1.376 39.846 38.487 -0.029 0.000 1.206 54 N HN -0.060 nan 8.380 nan 0.000 0.486 55 F N 0.161 120.172 119.950 0.102 0.000 2.508 55 F HA 0.331 4.869 4.527 0.019 0.000 0.325 55 F C 1.162 177.068 175.800 0.177 0.000 1.090 55 F CA -0.768 57.288 58.000 0.095 0.000 0.945 55 F CB 0.990 40.032 39.000 0.071 0.000 1.156 55 F HN 0.277 nan 8.300 nan 0.000 0.463 56 H N 1.134 120.318 119.070 0.189 0.000 2.871 56 H HA 0.010 4.577 4.556 0.019 0.000 0.355 56 H C 0.940 176.332 175.328 0.106 0.000 1.092 56 H CA -0.284 55.833 56.048 0.114 0.000 1.420 56 H CB 1.069 30.887 29.762 0.093 0.000 1.400 56 H HN 0.581 nan 8.280 nan 0.000 0.604 57 K N 1.136 121.647 120.400 0.184 0.000 2.113 57 K HA -0.169 4.162 4.320 0.019 0.000 0.208 57 K C 1.920 178.577 176.600 0.095 0.000 1.047 57 K CA 1.666 58.017 56.287 0.108 0.000 0.928 57 K CB -0.064 32.473 32.500 0.062 0.000 0.716 57 K HN 0.584 nan 8.250 nan 0.000 0.446 58 S N -0.807 114.963 115.700 0.116 0.000 2.500 58 S HA -0.116 4.365 4.470 0.019 0.000 0.239 58 S C 1.545 176.195 174.600 0.083 0.000 0.989 58 S CA 1.479 59.735 58.200 0.093 0.000 0.951 58 S CB -0.475 62.791 63.200 0.109 0.000 0.759 58 S HN 0.370 nan 8.310 nan 0.000 0.523 59 T N 0.273 114.884 114.554 0.096 0.000 3.009 59 T HA 0.390 4.751 4.350 0.019 0.000 0.258 59 T C 1.720 176.399 174.700 -0.035 0.000 1.063 59 T CA 0.517 62.645 62.100 0.046 0.000 1.139 59 T CB -0.629 68.283 68.868 0.074 0.000 0.890 59 T HN 0.708 nan 8.240 nan 0.000 0.471 60 G N 1.869 110.657 108.800 -0.020 0.000 2.153 60 G HA2 -0.264 3.708 3.960 0.019 0.000 0.252 60 G HA3 -0.264 3.708 3.960 0.019 0.000 0.252 60 G C 0.057 174.875 174.900 -0.137 0.000 0.994 60 G CA 0.151 45.214 45.100 -0.062 0.000 0.698 60 G HN 0.480 nan 8.290 nan 0.000 0.521 61 M N 1.766 121.267 119.600 -0.165 0.000 2.277 61 M HA 0.401 4.892 4.480 0.019 0.000 0.350 61 M C 1.107 177.329 176.300 -0.129 0.000 1.180 61 M CA -0.132 54.970 55.300 -0.330 0.000 1.103 61 M CB 1.185 33.426 32.600 -0.599 0.000 1.577 61 M HN 0.332 nan 8.290 nan 0.000 0.459 62 T N -0.360 114.110 114.554 -0.140 0.000 2.849 62 T HA 0.355 4.717 4.350 0.019 0.000 0.284 62 T C 0.420 175.247 174.700 0.211 0.000 1.004 62 T CA -1.066 61.053 62.100 0.033 0.000 1.021 62 T CB 0.819 69.687 68.868 -0.000 0.000 1.013 62 T HN 0.721 nan 8.240 nan 0.000 0.527 63 S N 0.842 116.673 115.700 0.218 0.000 2.580 63 S HA 0.296 4.777 4.470 0.019 0.000 0.274 63 S C 0.100 174.821 174.600 0.201 0.000 1.329 63 S CA -1.071 57.298 58.200 0.282 0.000 1.036 63 S CB 0.297 63.610 63.200 0.188 0.000 0.919 63 S HN 0.689 nan 8.310 nan 0.000 0.515 64 R N 2.318 122.937 120.500 0.198 0.000 3.657 64 R HA 0.200 4.551 4.340 0.019 0.000 0.220 64 R C -0.207 176.135 176.300 0.070 0.000 1.548 64 R CA -0.146 56.001 56.100 0.078 0.000 1.465 64 R CB -0.166 30.139 30.300 0.008 0.000 1.330 64 R HN 0.654 nan 8.270 nan 0.000 0.707 65 S N 0.678 116.423 115.700 0.075 0.000 2.593 65 S HA 0.063 4.544 4.470 0.019 0.000 0.300 65 S C 1.467 176.105 174.600 0.064 0.000 1.267 65 S CA 0.673 58.914 58.200 0.068 0.000 1.065 65 S CB 0.802 64.044 63.200 0.070 0.000 0.807 65 S HN 0.894 nan 8.310 nan 0.000 0.499 66 G N 2.170 111.004 108.800 0.058 0.000 2.155 66 G HA2 -0.343 3.629 3.960 0.019 0.000 0.257 66 G HA3 -0.343 3.629 3.960 0.019 0.000 0.257 66 G C 0.846 175.778 174.900 0.053 0.000 0.983 66 G CA 0.715 45.850 45.100 0.058 0.000 0.676 66 G HN 0.820 nan 8.290 nan 0.000 0.528 67 T N -0.355 114.225 114.554 0.044 0.000 2.881 67 T HA -0.059 4.303 4.350 0.019 0.000 0.270 67 T C 2.025 176.744 174.700 0.032 0.000 1.068 67 T CA 2.026 64.148 62.100 0.037 0.000 1.131 67 T CB -0.303 68.582 68.868 0.028 0.000 0.871 67 T HN 0.365 nan 8.240 nan 0.000 0.479 68 D N 0.758 121.175 120.400 0.029 0.000 2.182 68 D HA -0.076 4.575 4.640 0.019 0.000 0.201 68 D C 2.219 178.535 176.300 0.026 0.000 0.986 68 D CA 0.840 54.853 54.000 0.022 0.000 0.847 68 D CB -0.453 40.358 40.800 0.020 0.000 0.942 68 D HN 0.340 nan 8.370 nan 0.000 0.467 69 V N 1.541 121.476 119.914 0.035 0.000 2.282 69 V HA -0.273 3.858 4.120 0.019 0.000 0.249 69 V C 1.988 178.103 176.094 0.036 0.000 1.057 69 V CA 1.945 64.268 62.300 0.039 0.000 1.032 69 V CB -0.471 31.384 31.823 0.053 0.000 0.645 69 V HN 0.063 nan 8.190 nan 0.000 0.447 70 D N 0.206 120.630 120.400 0.040 0.000 2.097 70 D HA -0.128 4.523 4.640 0.019 0.000 0.195 70 D C 2.247 178.562 176.300 0.025 0.000 0.989 70 D CA 1.749 55.770 54.000 0.036 0.000 0.827 70 D CB -0.524 40.301 40.800 0.043 0.000 0.966 70 D HN 0.424 nan 8.370 nan 0.000 0.456 71 A N 0.978 123.810 122.820 0.020 0.000 1.883 71 A HA -0.137 4.194 4.320 0.019 0.000 0.217 71 A C 2.315 179.906 177.584 0.010 0.000 1.186 71 A CA 2.730 54.773 52.037 0.009 0.000 0.624 71 A CB -0.956 18.047 19.000 0.004 0.000 0.822 71 A HN 0.253 nan 8.150 nan 0.000 0.444 72 A N -0.083 122.745 122.820 0.013 0.000 1.877 72 A HA -0.231 4.101 4.320 0.019 0.000 0.216 72 A C 2.042 179.633 177.584 0.013 0.000 1.186 72 A CA 2.118 54.163 52.037 0.012 0.000 0.620 72 A CB -0.753 18.255 19.000 0.013 0.000 0.822 72 A HN 0.558 nan 8.150 nan 0.000 0.443 73 N N 0.136 118.844 118.700 0.014 0.000 2.104 73 N HA -0.119 4.632 4.740 0.019 0.000 0.190 73 N C 1.557 177.073 175.510 0.010 0.000 1.024 73 N CA 1.682 54.736 53.050 0.006 0.000 0.853 73 N CB -0.480 38.012 38.487 0.009 0.000 1.008 73 N HN 0.482 nan 8.380 nan 0.000 0.424 74 L N 0.181 121.426 121.223 0.036 0.000 2.093 74 L HA -0.053 4.298 4.340 0.019 0.000 0.208 74 L C 2.663 179.610 176.870 0.129 0.000 1.085 74 L CA 0.833 55.737 54.840 0.106 0.000 0.755 74 L CB -0.341 41.766 42.059 0.080 0.000 0.904 74 L HN 0.189 nan 8.230 nan 0.000 0.435 75 R N 0.285 120.817 120.500 0.054 0.000 2.070 75 R HA -0.225 4.126 4.340 0.019 0.000 0.233 75 R C 2.260 178.587 176.300 0.045 0.000 1.137 75 R CA 1.966 58.092 56.100 0.043 0.000 0.945 75 R CB -0.164 30.146 30.300 0.017 0.000 0.845 75 R HN 0.365 nan 8.270 nan 0.000 0.430 76 E N -0.800 119.410 120.200 0.016 0.000 2.072 76 E HA -0.128 4.233 4.350 0.019 0.000 0.191 76 E C 1.537 178.115 176.600 -0.037 0.000 0.985 76 E CA 1.651 58.048 56.400 -0.005 0.000 0.801 76 E CB 0.107 29.798 29.700 -0.015 0.000 0.750 76 E HN 0.366 nan 8.360 nan 0.000 0.452 77 T N 0.324 114.835 114.554 -0.072 0.000 2.652 77 T HA -0.156 4.205 4.350 0.019 0.000 0.267 77 T C 1.428 175.946 174.700 -0.302 0.000 1.039 77 T CA 1.431 63.403 62.100 -0.212 0.000 1.153 77 T CB -0.408 68.284 68.868 -0.293 0.000 0.863 77 T HN 0.164 nan 8.240 nan 0.000 0.428 78 F N 0.895 120.742 119.950 -0.171 0.000 2.367 78 F HA 0.184 4.722 4.527 0.018 0.000 0.298 78 F C 2.578 178.347 175.800 -0.052 0.000 1.094 78 F CA 0.376 58.250 58.000 -0.210 0.000 1.409 78 F CB -0.238 38.557 39.000 -0.341 0.000 1.064 78 F HN -0.053 nan 8.300 nan 0.000 0.528 79 R N 0.454 121.017 120.500 0.104 0.000 2.073 79 R HA -0.155 4.196 4.340 0.019 0.000 0.234 79 R C 1.929 178.255 176.300 0.044 0.000 1.134 79 R CA 1.528 57.674 56.100 0.078 0.000 0.952 79 R CB -0.295 30.030 30.300 0.042 0.000 0.850 79 R HN 0.202 nan 8.270 nan 0.000 0.433 80 N N 0.661 119.355 118.700 -0.010 0.000 2.364 80 N HA -0.137 4.614 4.740 0.019 0.000 0.183 80 N C 1.420 176.913 175.510 -0.029 0.000 1.022 80 N CA 0.881 53.913 53.050 -0.031 0.000 0.883 80 N CB -0.022 38.426 38.487 -0.064 0.000 0.965 80 N HN 0.293 nan 8.380 nan 0.000 0.438 81 L N 0.289 121.490 121.223 -0.037 0.000 2.599 81 L HA 0.067 4.419 4.340 0.019 0.000 0.230 81 L C 0.186 177.134 176.870 0.130 0.000 1.141 81 L CA 0.241 55.084 54.840 0.006 0.000 0.877 81 L CB -0.136 41.831 42.059 -0.153 0.000 1.009 81 L HN 0.052 nan 8.230 nan 0.000 0.447 82 K N -2.149 118.314 120.400 0.105 0.000 3.379 82 K HA -0.206 4.125 4.320 0.019 0.000 0.300 82 K C -0.555 176.058 176.600 0.021 0.000 1.302 82 K CA 0.476 56.792 56.287 0.050 0.000 0.877 82 K CB -1.904 30.601 32.500 0.008 0.000 1.343 82 K HN 0.114 nan 8.250 nan 0.000 0.488 83 Y N 1.537 121.851 120.300 0.024 0.000 2.301 83 Y HA 0.132 4.695 4.550 0.021 0.000 0.328 83 Y C 1.081 176.987 175.900 0.011 0.000 1.242 83 Y CA -0.475 57.638 58.100 0.022 0.000 1.323 83 Y CB 0.695 39.173 38.460 0.030 0.000 1.266 83 Y HN 0.022 nan 8.280 nan 0.000 0.527 84 E N 2.552 122.831 120.200 0.132 0.000 2.003 84 E HA 0.248 4.609 4.350 0.019 0.000 0.279 84 E C -1.349 175.301 176.600 0.083 0.000 1.132 84 E CA -0.320 56.130 56.400 0.085 0.000 0.888 84 E CB 0.344 30.079 29.700 0.057 0.000 1.056 84 E HN 0.402 nan 8.360 nan 0.000 0.399 85 V N 6.127 126.078 119.914 0.062 0.000 2.488 85 V HA 0.254 4.385 4.120 0.019 0.000 0.277 85 V C 0.392 176.489 176.094 0.005 0.000 1.046 85 V CA -0.136 62.175 62.300 0.020 0.000 0.986 85 V CB 0.886 32.722 31.823 0.023 0.000 0.989 85 V HN 0.587 nan 8.190 nan 0.000 0.475 86 R N 3.855 124.346 120.500 -0.015 0.000 2.439 86 R HA 0.461 4.812 4.340 0.019 0.000 0.310 86 R C -1.081 175.205 176.300 -0.023 0.000 0.955 86 R CA -0.695 55.401 56.100 -0.006 0.000 0.853 86 R CB 1.535 31.844 30.300 0.015 0.000 1.171 86 R HN 0.653 nan 8.270 nan 0.000 0.449 87 N N 2.242 120.933 118.700 -0.015 0.000 2.421 87 N HA 0.271 5.022 4.740 0.019 0.000 0.285 87 N C -0.985 174.519 175.510 -0.009 0.000 1.027 87 N CA -0.532 52.506 53.050 -0.019 0.000 0.918 87 N CB 1.316 39.795 38.487 -0.014 0.000 1.152 87 N HN 0.168 nan 8.380 nan 0.000 0.485 88 K N 1.812 122.206 120.400 -0.010 0.000 2.316 88 K HA 0.485 4.816 4.320 0.019 0.000 0.251 88 K C -1.009 175.584 176.600 -0.010 0.000 0.934 88 K CA -0.795 55.489 56.287 -0.003 0.000 0.802 88 K CB 1.952 34.456 32.500 0.007 0.000 1.171 88 K HN 0.512 nan 8.250 nan 0.000 0.426 89 N N 1.923 120.614 118.700 -0.014 0.000 2.258 89 N HA 0.142 4.893 4.740 0.019 0.000 0.299 89 N C -1.124 174.361 175.510 -0.042 0.000 1.047 89 N CA -0.409 52.624 53.050 -0.028 0.000 0.814 89 N CB 1.515 39.987 38.487 -0.024 0.000 1.413 89 N HN 0.510 nan 8.380 nan 0.000 0.478 90 D N 0.992 121.342 120.400 -0.083 0.000 2.735 90 D HA -0.169 4.482 4.640 0.019 0.000 0.235 90 D C -0.251 176.004 176.300 -0.074 0.000 1.175 90 D CA 0.866 54.791 54.000 -0.125 0.000 0.683 90 D CB -0.817 39.923 40.800 -0.100 0.000 1.008 90 D HN 0.420 nan 8.370 nan 0.000 0.416 91 L N 0.220 121.409 121.223 -0.057 0.000 2.375 91 L HA 0.297 4.649 4.340 0.019 0.000 0.271 91 L C 1.821 178.672 176.870 -0.032 0.000 1.107 91 L CA -0.545 54.283 54.840 -0.019 0.000 0.806 91 L CB 0.971 43.035 42.059 0.009 0.000 1.146 91 L HN 0.096 nan 8.230 nan 0.000 0.447 92 T N -1.086 113.463 114.554 -0.008 0.000 2.732 92 T HA 0.152 4.513 4.350 0.019 0.000 0.287 92 T C 1.180 175.894 174.700 0.024 0.000 0.993 92 T CA -0.501 61.590 62.100 -0.016 0.000 0.966 92 T CB 0.633 69.516 68.868 0.025 0.000 1.047 92 T HN 0.743 nan 8.240 nan 0.000 0.527 93 R N 0.505 121.026 120.500 0.035 0.000 2.120 93 R HA -0.080 4.271 4.340 0.019 0.000 0.234 93 R C 1.764 178.098 176.300 0.057 0.000 1.123 93 R CA 1.647 57.777 56.100 0.050 0.000 0.975 93 R CB -0.657 29.668 30.300 0.042 0.000 0.866 93 R HN 0.692 nan 8.270 nan 0.000 0.446 94 E N 1.079 121.310 120.200 0.052 0.000 2.112 94 E HA -0.087 4.274 4.350 0.019 0.000 0.190 94 E C 1.765 178.395 176.600 0.048 0.000 0.979 94 E CA 1.254 57.686 56.400 0.054 0.000 0.814 94 E CB 0.015 29.744 29.700 0.049 0.000 0.762 94 E HN 0.517 nan 8.360 nan 0.000 0.460 95 E N 0.400 120.626 120.200 0.043 0.000 2.106 95 E HA -0.127 4.234 4.350 0.019 0.000 0.192 95 E C 1.991 178.616 176.600 0.042 0.000 0.984 95 E CA 0.731 57.152 56.400 0.035 0.000 0.806 95 E CB -0.072 29.647 29.700 0.030 0.000 0.750 95 E HN 0.257 nan 8.360 nan 0.000 0.458 96 I N 0.541 121.147 120.570 0.060 0.000 2.142 96 I HA -0.269 3.912 4.170 0.019 0.000 0.240 96 I C 2.334 178.517 176.117 0.109 0.000 1.078 96 I CA 0.878 62.232 61.300 0.089 0.000 1.343 96 I CB -0.274 37.787 38.000 0.103 0.000 1.046 96 I HN 0.001 nan 8.210 nan 0.000 0.405 97 V N 0.494 120.482 119.914 0.122 0.000 2.287 97 V HA -0.288 3.843 4.120 0.019 0.000 0.248 97 V C 2.497 178.602 176.094 0.018 0.000 1.053 97 V CA 1.974 64.381 62.300 0.179 0.000 1.027 97 V CB -0.659 31.287 31.823 0.204 0.000 0.646 97 V HN 0.373 nan 8.190 nan 0.000 0.447 98 E N 0.036 120.234 120.200 -0.003 0.000 2.077 98 E HA -0.201 4.160 4.350 0.019 0.000 0.193 98 E C 1.928 178.462 176.600 -0.109 0.000 0.989 98 E CA 1.200 57.558 56.400 -0.070 0.000 0.800 98 E CB -0.500 29.187 29.700 -0.023 0.000 0.746 98 E HN 0.472 nan 8.360 nan 0.000 0.452 99 L N -0.304 120.895 121.223 -0.041 0.000 2.046 99 L HA -0.138 4.213 4.340 0.019 0.000 0.208 99 L C 2.010 178.860 176.870 -0.033 0.000 1.077 99 L CA 1.627 56.457 54.840 -0.017 0.000 0.747 99 L CB -0.361 41.721 42.059 0.037 0.000 0.896 99 L HN 0.152 nan 8.230 nan 0.000 0.432 100 M N -0.740 118.847 119.600 -0.023 0.000 2.117 100 M HA -0.180 4.311 4.480 0.019 0.000 0.262 100 M C 2.451 178.437 176.300 -0.523 0.000 1.065 100 M CA 1.483 56.787 55.300 0.005 0.000 1.114 100 M CB -1.316 31.453 32.600 0.282 0.000 1.361 100 M HN 0.341 nan 8.290 nan 0.000 0.408 101 R N 0.555 120.485 120.500 -0.951 0.000 2.091 101 R HA -0.178 4.173 4.340 0.019 0.000 0.238 101 R C 1.522 177.494 176.300 -0.546 0.000 1.136 101 R CA 1.812 57.181 56.100 -1.219 0.000 0.959 101 R CB -0.046 29.688 30.300 -0.943 0.000 0.856 101 R HN 0.333 nan 8.270 nan 0.000 0.437 102 D N -0.205 120.004 120.400 -0.320 0.000 2.117 102 D HA -0.114 4.537 4.640 0.019 0.000 0.198 102 D C 2.010 178.229 176.300 -0.134 0.000 0.982 102 D CA 1.043 54.936 54.000 -0.178 0.000 0.828 102 D CB -0.301 40.435 40.800 -0.107 0.000 0.967 102 D HN 0.089 nan 8.370 nan 0.000 0.464 103 V N 1.818 121.684 119.914 -0.080 0.000 2.332 103 V HA -0.248 3.883 4.120 0.019 0.000 0.248 103 V C 2.566 178.685 176.094 0.041 0.000 1.055 103 V CA 2.111 64.441 62.300 0.050 0.000 1.038 103 V CB -0.849 31.111 31.823 0.230 0.000 0.651 103 V HN 0.273 nan 8.190 nan 0.000 0.450 104 S N -0.517 115.042 115.700 -0.236 0.000 2.507 104 S HA -0.109 4.372 4.470 0.019 0.000 0.235 104 S C 1.689 176.200 174.600 -0.147 0.000 0.988 104 S CA 0.919 58.914 58.200 -0.341 0.000 0.944 104 S CB -0.328 62.397 63.200 -0.791 0.000 0.762 104 S HN 0.664 nan 8.310 nan 0.000 0.526 105 K N 0.804 121.114 120.400 -0.150 0.000 2.361 105 K HA 0.202 4.533 4.320 0.019 0.000 0.194 105 K C 0.400 176.924 176.600 -0.126 0.000 1.032 105 K CA 0.063 56.280 56.287 -0.117 0.000 1.048 105 K CB 0.234 32.664 32.500 -0.117 0.000 0.842 105 K HN 0.577 nan 8.250 nan 0.000 0.526 106 E N 1.474 121.566 120.200 -0.180 0.000 2.428 106 E HA -0.063 4.298 4.350 0.019 0.000 0.257 106 E C -0.595 175.792 176.600 -0.355 0.000 1.197 106 E CA 0.109 56.340 56.400 -0.282 0.000 0.974 106 E CB 0.389 29.857 29.700 -0.388 0.000 0.976 106 E HN -0.012 nan 8.360 nan 0.000 0.463 107 D N 0.006 120.220 120.400 -0.311 0.000 2.396 107 D HA 0.048 4.699 4.640 0.019 0.000 0.225 107 D C -0.152 175.973 176.300 -0.292 0.000 1.121 107 D CA -0.185 53.681 54.000 -0.224 0.000 0.853 107 D CB 0.383 41.113 40.800 -0.116 0.000 1.043 107 D HN 0.361 nan 8.370 nan 0.000 0.500 108 H N 2.640 121.675 119.070 -0.057 0.000 2.519 108 H HA 0.118 4.684 4.556 0.017 0.000 0.289 108 H C 1.374 176.629 175.328 -0.121 0.000 1.040 108 H CA -0.069 55.932 56.048 -0.079 0.000 1.165 108 H CB 0.507 30.217 29.762 -0.088 0.000 1.462 108 H HN 0.340 nan 8.280 nan 0.000 0.555 109 S N 0.828 116.519 115.700 -0.015 0.000 2.383 109 S HA -0.128 4.353 4.470 0.019 0.000 0.229 109 S C 1.689 176.260 174.600 -0.048 0.000 1.030 109 S CA 1.302 59.484 58.200 -0.031 0.000 1.002 109 S CB 0.070 63.275 63.200 0.007 0.000 0.829 109 S HN 0.519 nan 8.310 nan 0.000 0.467 110 K N 0.423 120.816 120.400 -0.012 0.000 2.410 110 K HA 0.213 4.544 4.320 0.019 0.000 0.200 110 K C 0.021 176.624 176.600 0.006 0.000 1.023 110 K CA 0.018 56.343 56.287 0.063 0.000 1.149 110 K CB 0.448 32.989 32.500 0.068 0.000 0.859 110 K HN 0.118 nan 8.250 nan 0.000 0.514 111 R N 0.002 120.421 120.500 -0.136 0.000 2.532 111 R HA 0.237 4.588 4.340 0.019 0.000 0.295 111 R C 0.598 176.666 176.300 -0.388 0.000 0.968 111 R CA -0.261 55.751 56.100 -0.145 0.000 0.916 111 R CB 1.551 31.838 30.300 -0.021 0.000 1.124 111 R HN -0.079 nan 8.270 nan 0.000 0.463 112 S N 0.183 115.756 115.700 -0.213 0.000 2.395 112 S HA -0.045 4.436 4.470 0.019 0.000 0.225 112 S C 0.587 175.085 174.600 -0.171 0.000 1.027 112 S CA 0.942 59.055 58.200 -0.145 0.000 0.965 112 S CB 0.133 63.393 63.200 0.099 0.000 0.812 112 S HN 0.776 nan 8.310 nan 0.000 0.482 113 S N -0.277 115.340 115.700 -0.139 0.000 2.720 113 S HA 0.760 5.242 4.470 0.019 0.000 0.287 113 S C -1.387 173.199 174.600 -0.022 0.000 1.168 113 S CA -0.902 57.233 58.200 -0.108 0.000 0.832 113 S CB 1.614 64.793 63.200 -0.034 0.000 1.166 113 S HN 0.164 nan 8.310 nan 0.000 0.493 114 F N 0.564 120.352 119.950 -0.269 0.000 2.556 114 F HA 0.777 5.316 4.527 0.020 0.000 0.314 114 F C -1.716 173.830 175.800 -0.423 0.000 1.106 114 F CA -0.807 56.981 58.000 -0.354 0.000 0.911 114 F CB 1.878 40.538 39.000 -0.567 0.000 1.190 114 F HN 0.555 nan 8.300 nan 0.000 0.448 115 V N 5.349 124.446 119.914 -1.362 0.000 2.531 115 V HA 0.428 4.559 4.120 0.019 0.000 0.301 115 V C -1.006 174.060 176.094 -1.714 0.000 1.034 115 V CA -0.863 60.599 62.300 -1.396 0.000 0.865 115 V CB 1.512 32.647 31.823 -1.147 0.000 0.995 115 V HN 1.019 nan 8.190 nan 0.000 0.424 116 C N 6.014 124.396 119.300 -1.529 0.000 2.408 116 C HA 0.872 5.343 4.460 0.019 0.000 0.321 116 C C -0.536 174.122 174.990 -0.554 0.000 1.245 116 C CA -0.153 58.286 59.018 -0.964 0.000 1.523 116 C CB 0.887 28.133 27.740 -0.824 0.000 2.178 116 C HN 0.719 nan 8.230 nan 0.000 0.488 117 V N 7.526 127.226 119.914 -0.357 0.000 2.443 117 V HA 0.445 4.576 4.120 0.019 0.000 0.293 117 V C -0.370 175.688 176.094 -0.061 0.000 1.021 117 V CA -0.309 61.870 62.300 -0.201 0.000 0.848 117 V CB 1.444 33.113 31.823 -0.257 0.000 0.998 117 V HN 0.778 nan 8.190 nan 0.000 0.424 118 L N 6.264 127.503 121.223 0.027 0.000 2.296 118 L HA 0.640 4.991 4.340 0.019 0.000 0.286 118 L C -0.755 176.164 176.870 0.081 0.000 1.023 118 L CA -0.494 54.390 54.840 0.074 0.000 0.812 118 L CB 1.475 43.608 42.059 0.123 0.000 1.223 118 L HN 0.452 nan 8.230 nan 0.000 0.421 119 L N 3.263 124.529 121.223 0.072 0.000 2.401 119 L HA 0.592 4.944 4.340 0.019 0.000 0.263 119 L C -0.255 176.664 176.870 0.082 0.000 1.004 119 L CA 0.038 54.919 54.840 0.068 0.000 0.881 119 L CB 1.439 43.525 42.059 0.045 0.000 1.219 119 L HN 0.660 nan 8.230 nan 0.000 0.441 120 S N -0.185 115.571 115.700 0.094 0.000 2.703 120 S HA 0.494 4.975 4.470 0.019 0.000 0.273 120 S C -1.022 173.612 174.600 0.056 0.000 1.178 120 S CA -0.672 57.614 58.200 0.144 0.000 0.838 120 S CB 1.233 64.603 63.200 0.285 0.000 1.178 120 S HN 0.564 nan 8.310 nan 0.000 0.494 121 H N 0.087 119.239 119.070 0.137 0.000 2.671 121 H HA 0.576 5.144 4.556 0.019 0.000 0.372 121 H C 0.651 176.153 175.328 0.290 0.000 1.227 121 H CA 0.837 56.883 56.048 -0.004 0.000 1.426 121 H CB 0.719 30.227 29.762 -0.423 0.000 1.480 121 H HN 0.862 nan 8.280 nan 0.000 0.611 122 G N 0.001 109.041 108.800 0.399 0.000 2.600 122 G HA2 0.465 4.436 3.960 0.019 0.000 0.293 122 G HA3 0.465 4.436 3.960 0.019 0.000 0.293 122 G C -1.322 173.753 174.900 0.291 0.000 1.408 122 G CA -0.712 44.625 45.100 0.395 0.000 0.782 122 G HN 0.528 nan 8.290 nan 0.000 0.482 123 E N -0.788 119.521 120.200 0.181 0.000 2.456 123 E HA 0.395 4.757 4.350 0.019 0.000 0.276 123 E C -1.183 175.427 176.600 0.016 0.000 0.981 123 E CA -1.056 55.400 56.400 0.092 0.000 0.814 123 E CB 2.169 31.930 29.700 0.102 0.000 1.382 123 E HN 0.416 nan 8.360 nan 0.000 0.459 124 E N 0.323 120.509 120.200 -0.022 0.000 2.729 124 E HA 0.046 4.407 4.350 0.019 0.000 0.246 124 E C 0.742 177.306 176.600 -0.061 0.000 0.984 124 E CA 1.751 58.113 56.400 -0.063 0.000 0.951 124 E CB -0.258 29.396 29.700 -0.077 0.000 0.914 124 E HN 0.728 nan 8.360 nan 0.000 0.509 125 G N 3.461 112.224 108.800 -0.062 0.000 2.175 125 G HA2 -0.298 3.673 3.960 0.019 0.000 0.265 125 G HA3 -0.298 3.673 3.960 0.019 0.000 0.265 125 G C 0.208 175.085 174.900 -0.038 0.000 0.979 125 G CA 0.665 45.736 45.100 -0.049 0.000 0.663 125 G HN 0.866 nan 8.290 nan 0.000 0.533 126 I N -1.127 119.421 120.570 -0.037 0.000 2.769 126 I HA 0.859 5.040 4.170 0.019 0.000 0.298 126 I C -0.265 175.808 176.117 -0.073 0.000 1.128 126 I CA -2.055 59.188 61.300 -0.094 0.000 1.031 126 I CB 1.880 39.760 38.000 -0.199 0.000 1.235 126 I HN 0.473 nan 8.210 nan 0.000 0.423 127 I N 1.414 121.926 120.570 -0.097 0.000 2.910 127 I HA 0.654 4.835 4.170 0.019 0.000 0.310 127 I C -1.512 174.511 176.117 -0.155 0.000 1.043 127 I CA -0.687 60.609 61.300 -0.006 0.000 1.053 127 I CB 1.907 39.967 38.000 0.101 0.000 1.242 127 I HN 0.530 nan 8.210 nan 0.000 0.452 128 F N 2.255 122.292 119.950 0.144 0.000 2.405 128 F HA 0.641 5.179 4.527 0.019 0.000 0.355 128 F C 1.162 177.109 175.800 0.246 0.000 1.121 128 F CA -0.230 57.885 58.000 0.192 0.000 1.112 128 F CB 1.605 40.725 39.000 0.200 0.000 1.126 128 F HN 0.698 nan 8.300 nan 0.000 0.481 129 G N 0.817 109.782 108.800 0.276 0.000 2.606 129 G HA2 0.253 4.224 3.960 0.019 0.000 0.252 129 G HA3 0.253 4.224 3.960 0.019 0.000 0.252 129 G C 0.997 176.051 174.900 0.257 0.000 1.206 129 G CA -0.030 45.183 45.100 0.189 0.000 0.861 129 G HN 0.747 nan 8.290 nan 0.000 0.561 130 T N -1.468 113.066 114.554 -0.033 0.000 2.897 130 T HA -0.193 4.168 4.350 0.019 0.000 0.271 130 T C 1.471 176.036 174.700 -0.225 0.000 1.084 130 T CA 1.553 63.511 62.100 -0.237 0.000 1.123 130 T CB -0.150 68.419 68.868 -0.498 0.000 0.865 130 T HN 0.622 nan 8.240 nan 0.000 0.496 131 N N 1.302 119.866 118.700 -0.227 0.000 2.187 131 N HA 0.382 5.134 4.740 0.019 0.000 0.212 131 N C 0.628 176.200 175.510 0.103 0.000 1.152 131 N CA 0.271 53.242 53.050 -0.131 0.000 0.872 131 N CB 0.766 39.191 38.487 -0.104 0.000 1.025 131 N HN 0.682 nan 8.380 nan 0.000 0.514 132 G N 0.584 109.517 108.800 0.222 0.000 2.361 132 G HA2 0.107 4.079 3.960 0.019 0.000 0.305 132 G HA3 0.107 4.079 3.960 0.019 0.000 0.305 132 G C -3.500 171.496 174.900 0.159 0.000 1.367 132 G CA -0.967 44.302 45.100 0.282 0.000 0.951 132 G HN 0.008 nan 8.290 nan 0.000 0.615 133 P HA 0.473 nan 4.420 nan 0.000 0.272 133 P C -0.410 176.734 177.300 -0.260 0.000 1.223 133 P CA -0.114 62.648 63.100 -0.563 0.000 0.784 133 P CB 1.490 32.878 31.700 -0.519 0.000 0.923 134 V N 1.873 121.625 119.914 -0.270 0.000 2.709 134 V HA 0.221 4.352 4.120 0.019 0.000 0.308 134 V C -0.165 175.859 176.094 -0.117 0.000 1.062 134 V CA -0.713 61.516 62.300 -0.117 0.000 0.901 134 V CB 1.880 33.687 31.823 -0.028 0.000 1.003 134 V HN 0.383 nan 8.190 nan 0.000 0.425 135 D N 2.603 122.954 120.400 -0.080 0.000 2.417 135 D HA 0.233 4.884 4.640 0.019 0.000 0.250 135 D C 1.141 177.416 176.300 -0.041 0.000 1.166 135 D CA 0.153 54.110 54.000 -0.072 0.000 0.881 135 D CB 1.492 42.249 40.800 -0.073 0.000 1.164 135 D HN 0.409 nan 8.370 nan 0.000 0.467 136 L N 2.499 123.703 121.223 -0.032 0.000 2.083 136 L HA -0.216 4.135 4.340 0.019 0.000 0.209 136 L C 2.150 178.995 176.870 -0.042 0.000 1.083 136 L CA 1.100 55.938 54.840 -0.004 0.000 0.752 136 L CB -0.148 41.925 42.059 0.023 0.000 0.899 136 L HN 0.305 nan 8.230 nan 0.000 0.433 137 K N 0.611 120.965 120.400 -0.078 0.000 2.209 137 K HA -0.233 4.098 4.320 0.019 0.000 0.204 137 K C 1.976 178.501 176.600 -0.125 0.000 1.048 137 K CA 1.361 57.578 56.287 -0.116 0.000 0.940 137 K CB -0.015 32.410 32.500 -0.125 0.000 0.729 137 K HN 0.021 nan 8.250 nan 0.000 0.451 138 K N 0.625 120.962 120.400 -0.106 0.000 2.031 138 K HA -0.036 4.295 4.320 0.019 0.000 0.205 138 K C 1.970 178.489 176.600 -0.136 0.000 1.049 138 K CA 1.485 57.674 56.287 -0.163 0.000 0.939 138 K CB -0.290 32.153 32.500 -0.096 0.000 0.717 138 K HN 0.322 nan 8.250 nan 0.000 0.438 139 I N 0.199 120.824 120.570 0.091 0.000 2.394 139 I HA -0.197 3.985 4.170 0.019 0.000 0.251 139 I C 1.688 178.075 176.117 0.450 0.000 1.136 139 I CA 2.006 63.525 61.300 0.364 0.000 1.425 139 I CB -0.378 37.843 38.000 0.367 0.000 1.079 139 I HN 0.352 nan 8.210 nan 0.000 0.425 140 T N -1.805 112.836 114.554 0.145 0.000 3.009 140 T HA 0.023 4.384 4.350 0.019 0.000 0.258 140 T C 1.740 176.589 174.700 0.250 0.000 1.063 140 T CA 0.708 62.898 62.100 0.150 0.000 1.139 140 T CB -0.580 68.101 68.868 -0.312 0.000 0.890 140 T HN 0.301 nan 8.240 nan 0.000 0.471 141 N N 1.323 120.012 118.700 -0.019 0.000 2.184 141 N HA -0.066 4.686 4.740 0.019 0.000 0.190 141 N C 1.316 176.797 175.510 -0.047 0.000 1.011 141 N CA 1.009 54.002 53.050 -0.093 0.000 0.867 141 N CB -0.714 37.628 38.487 -0.242 0.000 0.993 141 N HN 0.383 nan 8.380 nan 0.000 0.433 142 F N -0.032 119.915 119.950 -0.005 0.000 2.154 142 F HA -0.148 4.389 4.527 0.017 0.000 0.301 142 F C 1.522 177.095 175.800 -0.379 0.000 1.087 142 F CA 0.984 58.822 58.000 -0.269 0.000 1.274 142 F CB -0.693 37.996 39.000 -0.518 0.000 1.009 142 F HN 0.017 nan 8.300 nan 0.000 0.485 143 F N -0.860 119.292 119.950 0.338 0.000 2.693 143 F HA 0.222 4.759 4.527 0.016 0.000 0.303 143 F C 1.041 177.051 175.800 0.349 0.000 1.097 143 F CA -0.561 57.585 58.000 0.243 0.000 1.330 143 F CB -0.549 38.572 39.000 0.201 0.000 1.067 143 F HN -0.393 nan 8.300 nan 0.000 0.565 144 R N 0.513 121.308 120.500 0.492 0.000 2.638 144 R HA 0.001 4.352 4.340 0.019 0.000 0.268 144 R C 1.791 178.260 176.300 0.282 0.000 1.006 144 R CA 0.506 56.867 56.100 0.435 0.000 1.088 144 R CB 0.186 30.604 30.300 0.197 0.000 0.950 144 R HN 0.392 nan 8.270 nan 0.000 0.419 145 G N 2.070 111.034 108.800 0.274 0.000 2.581 145 G HA2 -0.317 3.654 3.960 0.019 0.000 0.223 145 G HA3 -0.317 3.654 3.960 0.019 0.000 0.223 145 G C 0.760 175.725 174.900 0.108 0.000 1.094 145 G CA 1.348 46.543 45.100 0.158 0.000 0.736 145 G HN 0.829 nan 8.290 nan 0.000 0.588 146 D N -0.923 119.539 120.400 0.103 0.000 2.379 146 D HA 0.058 4.710 4.640 0.019 0.000 0.208 146 D C 2.106 178.439 176.300 0.054 0.000 1.065 146 D CA -0.064 53.977 54.000 0.067 0.000 0.848 146 D CB -0.185 40.648 40.800 0.056 0.000 0.949 146 D HN 0.336 nan 8.370 nan 0.000 0.509 147 R N -0.672 119.867 120.500 0.065 0.000 2.307 147 R HA 0.227 4.578 4.340 0.019 0.000 0.200 147 R C 0.163 176.481 176.300 0.030 0.000 0.893 147 R CA 0.099 56.226 56.100 0.045 0.000 1.042 147 R CB 0.820 31.148 30.300 0.046 0.000 1.059 147 R HN 0.104 nan 8.270 nan 0.000 0.530 148 C N 1.267 120.594 119.300 0.045 0.000 3.188 148 C HA 0.397 4.869 4.460 0.019 0.000 0.230 148 C C 1.347 176.367 174.990 0.050 0.000 1.239 148 C CA -0.849 58.190 59.018 0.035 0.000 1.494 148 C CB -0.187 27.570 27.740 0.029 0.000 1.798 148 C HN 0.384 nan 8.230 nan 0.000 0.458 149 R N 1.511 122.035 120.500 0.040 0.000 2.120 149 R HA -0.096 4.255 4.340 0.019 0.000 0.234 149 R C 2.389 178.709 176.300 0.034 0.000 1.123 149 R CA 2.119 58.241 56.100 0.037 0.000 0.975 149 R CB 0.187 30.504 30.300 0.030 0.000 0.866 149 R HN 0.832 nan 8.270 nan 0.000 0.446 150 S N -0.752 114.973 115.700 0.042 0.000 2.555 150 S HA -0.018 4.463 4.470 0.019 0.000 0.230 150 S C 1.417 176.028 174.600 0.018 0.000 0.978 150 S CA 0.596 58.819 58.200 0.039 0.000 0.934 150 S CB 0.065 63.295 63.200 0.051 0.000 0.766 150 S HN 0.304 nan 8.310 nan 0.000 0.533 151 L N 1.169 122.393 121.223 0.001 0.000 2.766 151 L HA 0.225 4.576 4.340 0.019 0.000 0.242 151 L C 0.006 176.841 176.870 -0.057 0.000 1.136 151 L CA -0.189 54.604 54.840 -0.078 0.000 0.933 151 L CB 0.130 42.099 42.059 -0.150 0.000 1.241 151 L HN 0.172 nan 8.230 nan 0.000 0.522 152 T N 0.754 115.305 114.554 -0.005 0.000 2.831 152 T HA 0.245 4.606 4.350 0.019 0.000 0.291 152 T C 1.196 175.915 174.700 0.031 0.000 0.981 152 T CA 1.061 63.176 62.100 0.024 0.000 1.174 152 T CB 0.686 69.581 68.868 0.045 0.000 0.929 152 T HN 0.577 nan 8.240 nan 0.000 0.532 153 G N 3.119 111.949 108.800 0.051 0.000 2.175 153 G HA2 -0.215 3.756 3.960 0.019 0.000 0.244 153 G HA3 -0.215 3.756 3.960 0.019 0.000 0.244 153 G C -0.040 174.932 174.900 0.121 0.000 0.982 153 G CA -0.153 45.014 45.100 0.110 0.000 0.641 153 G HN 0.665 nan 8.290 nan 0.000 0.527 154 K N 0.839 121.217 120.400 -0.037 0.000 2.207 154 K HA 0.551 4.882 4.320 0.019 0.000 0.255 154 K C -2.825 173.549 176.600 -0.376 0.000 0.941 154 K CA -2.332 53.843 56.287 -0.187 0.000 0.825 154 K CB 2.210 34.592 32.500 -0.197 0.000 1.119 154 K HN -0.082 nan 8.250 nan 0.000 0.430 155 P HA 0.019 nan 4.420 nan 0.000 0.263 155 P C -1.140 175.919 177.300 -0.401 0.000 1.195 155 P CA -0.091 62.619 63.100 -0.650 0.000 0.762 155 P CB 0.391 31.636 31.700 -0.759 0.000 0.799 156 K N 3.418 123.581 120.400 -0.395 0.000 2.389 156 K HA 0.398 4.729 4.320 0.019 0.000 0.261 156 K C -0.647 175.774 176.600 -0.299 0.000 1.014 156 K CA -0.090 55.965 56.287 -0.387 0.000 0.920 156 K CB 0.410 32.494 32.500 -0.694 0.000 1.149 156 K HN 0.389 nan 8.250 nan 0.000 0.444 157 L N 4.693 125.646 121.223 -0.450 0.000 2.272 157 L HA 0.501 4.852 4.340 0.019 0.000 0.289 157 L C -0.786 175.721 176.870 -0.606 0.000 1.032 157 L CA -0.688 53.941 54.840 -0.352 0.000 0.810 157 L CB 0.514 42.417 42.059 -0.259 0.000 1.205 157 L HN 0.437 nan 8.230 nan 0.000 0.422 158 F N 4.007 123.787 119.950 -0.283 0.000 2.427 158 F HA 0.498 5.036 4.527 0.018 0.000 0.348 158 F C 0.138 175.848 175.800 -0.150 0.000 1.125 158 F CA -0.353 57.496 58.000 -0.252 0.000 0.989 158 F CB 1.599 40.442 39.000 -0.262 0.000 1.165 158 F HN 0.253 nan 8.300 nan 0.000 0.442 159 I N 5.309 125.886 120.570 0.010 0.000 2.339 159 I HA 0.399 4.581 4.170 0.019 0.000 0.290 159 I C -0.585 175.605 176.117 0.123 0.000 0.994 159 I CA -0.355 61.010 61.300 0.110 0.000 1.191 159 I CB 1.273 39.334 38.000 0.102 0.000 1.343 159 I HN 0.419 nan 8.210 nan 0.000 0.458 160 I N 6.221 126.866 120.570 0.125 0.000 2.437 160 I HA 0.212 4.393 4.170 0.019 0.000 0.279 160 I C -0.507 175.690 176.117 0.134 0.000 1.028 160 I CA -0.666 60.696 61.300 0.103 0.000 1.142 160 I CB 1.530 39.547 38.000 0.028 0.000 1.266 160 I HN 0.491 nan 8.210 nan 0.000 0.461 161 Q N 6.710 126.608 119.800 0.164 0.000 2.421 161 Q HA 0.802 5.153 4.340 0.019 0.000 0.242 161 Q C -0.981 175.057 176.000 0.063 0.000 1.024 161 Q CA -0.188 55.700 55.803 0.141 0.000 0.891 161 Q CB 1.216 30.074 28.738 0.200 0.000 1.222 161 Q HN 0.798 nan 8.270 nan 0.000 0.483 165 G N -0.243 108.548 108.800 -0.016 0.000 2.369 165 G HA2 -0.041 3.931 3.960 0.019 0.000 0.293 165 G HA3 -0.041 3.931 3.960 0.019 0.000 0.293 165 G C 0.076 174.969 174.900 -0.012 0.000 1.301 165 G CA -0.071 45.004 45.100 -0.041 0.000 0.913 165 G HN -0.025 nan 8.290 nan 0.000 0.540 166 T N -2.136 112.388 114.554 -0.050 0.000 3.085 166 T HA 0.396 4.757 4.350 0.019 0.000 0.264 166 T C 0.420 175.083 174.700 -0.061 0.000 1.019 166 T CA 0.299 62.379 62.100 -0.033 0.000 0.910 166 T CB 0.407 69.238 68.868 -0.062 0.000 1.059 166 T HN 0.456 nan 8.240 nan 0.000 0.542 167 E N 1.394 121.504 120.200 -0.150 0.000 2.373 167 E HA 0.356 4.717 4.350 0.019 0.000 0.267 167 E C -0.664 175.952 176.600 0.028 0.000 1.032 167 E CA -0.114 56.150 56.400 -0.227 0.000 0.889 167 E CB 0.949 30.253 29.700 -0.660 0.000 0.984 167 E HN 0.465 nan 8.360 nan 0.000 0.425 168 L N 2.558 123.873 121.223 0.154 0.000 2.334 168 L HA 0.282 4.633 4.340 0.019 0.000 0.276 168 L C 0.172 177.305 176.870 0.438 0.000 1.014 168 L CA -0.768 54.292 54.840 0.368 0.000 0.815 168 L CB 1.544 43.779 42.059 0.292 0.000 1.268 168 L HN 0.387 nan 8.230 nan 0.000 0.428 169 D N 1.201 121.883 120.400 0.471 0.000 2.280 169 D HA 0.129 4.780 4.640 0.019 0.000 0.243 169 D C 0.491 176.918 176.300 0.211 0.000 1.129 169 D CA -0.365 53.821 54.000 0.311 0.000 0.848 169 D CB 1.808 42.677 40.800 0.116 0.000 1.107 169 D HN 0.578 nan 8.370 nan 0.000 0.471 170 C N 3.179 122.572 119.300 0.155 0.000 2.446 170 C HA 0.266 4.737 4.460 0.019 0.000 0.279 170 C C 1.429 176.458 174.990 0.064 0.000 1.366 170 C CA 0.758 59.834 59.018 0.097 0.000 1.763 170 C CB -1.370 26.415 27.740 0.074 0.000 1.929 170 C HN 0.900 nan 8.230 nan 0.000 0.509 171 G N 0.197 109.035 108.800 0.063 0.000 2.829 171 G HA2 -0.017 3.954 3.960 0.019 0.000 0.628 171 G HA3 -0.017 3.954 3.960 0.019 0.000 0.628 171 G C -1.115 173.800 174.900 0.025 0.000 1.412 171 G CA -0.057 45.065 45.100 0.037 0.000 0.864 171 G HN 0.522 nan 8.290 nan 0.000 0.544 172 I N -0.279 120.300 120.570 0.015 0.000 2.802 172 I HA 0.592 4.773 4.170 0.019 0.000 0.298 172 I C 0.316 176.435 176.117 0.004 0.000 1.176 172 I CA -0.984 60.323 61.300 0.011 0.000 1.025 172 I CB 1.730 39.737 38.000 0.012 0.000 1.243 172 I HN 1.067 nan 8.210 nan 0.000 0.424 173 E N 5.539 125.741 120.200 0.003 0.000 2.459 173 E HA 0.129 4.491 4.350 0.019 0.000 0.264 173 E C -0.293 176.306 176.600 -0.002 0.000 1.055 173 E CA 0.701 57.101 56.400 -0.000 0.000 0.957 173 E CB 0.191 29.892 29.700 0.002 0.000 0.952 173 E HN 0.836 nan 8.360 nan 0.000 0.448 187 I N -0.504 120.099 120.570 0.055 0.000 3.042 187 I HA 0.718 4.899 4.170 0.019 0.000 0.310 187 I C -2.519 173.643 176.117 0.075 0.000 1.117 187 I CA -2.518 58.822 61.300 0.067 0.000 1.003 187 I CB 1.723 39.771 38.000 0.079 0.000 1.228 187 I HN 0.320 nan 8.210 nan 0.000 0.443 188 P HA 0.176 nan 4.420 nan 0.000 0.276 188 P C 0.862 178.235 177.300 0.121 0.000 1.230 188 P CA -0.632 62.521 63.100 0.089 0.000 0.776 188 P CB 1.348 33.102 31.700 0.089 0.000 0.888 189 V N -1.122 118.859 119.914 0.112 0.000 2.759 189 V HA -0.106 4.025 4.120 0.019 0.000 0.256 189 V C 0.967 177.196 176.094 0.225 0.000 1.080 189 V CA 1.650 64.039 62.300 0.148 0.000 1.101 189 V CB -0.719 31.166 31.823 0.104 0.000 0.698 189 V HN 0.378 nan 8.190 nan 0.000 0.477 190 D N 0.882 121.384 120.400 0.170 0.000 2.328 190 D HA 0.393 5.045 4.640 0.019 0.000 0.221 190 D C 0.919 177.422 176.300 0.339 0.000 1.072 190 D CA 0.755 54.850 54.000 0.158 0.000 0.850 190 D CB 0.768 41.572 40.800 0.007 0.000 0.922 190 D HN 0.679 nan 8.370 nan 0.000 0.516 191 A N 0.437 123.459 122.820 0.336 0.000 2.286 191 A HA 0.313 4.644 4.320 0.019 0.000 0.286 191 A C 0.552 178.332 177.584 0.327 0.000 1.097 191 A CA -0.214 52.007 52.037 0.306 0.000 0.821 191 A CB 0.584 19.704 19.000 0.199 0.000 1.076 191 A HN 0.205 nan 8.150 nan 0.000 0.490 192 D N -1.554 119.003 120.400 0.262 0.000 2.981 192 D HA -0.152 4.499 4.640 0.019 0.000 0.223 192 D C -0.763 175.522 176.300 -0.026 0.000 1.151 192 D CA 1.285 55.371 54.000 0.144 0.000 0.827 192 D CB -1.621 39.222 40.800 0.071 0.000 1.101 192 D HN 0.395 nan 8.370 nan 0.000 0.426 193 F N 0.183 120.202 119.950 0.116 0.000 2.425 193 F HA 0.616 5.155 4.527 0.021 0.000 0.331 193 F C 0.622 176.457 175.800 0.058 0.000 1.085 193 F CA -0.783 57.254 58.000 0.062 0.000 1.028 193 F CB 1.565 40.633 39.000 0.114 0.000 1.177 193 F HN -0.103 nan 8.300 nan 0.000 0.487 194 L N 3.748 125.036 121.223 0.108 0.000 2.438 194 L HA 0.521 4.873 4.340 0.019 0.000 0.270 194 L C -1.913 174.951 176.870 -0.011 0.000 0.972 194 L CA -0.536 54.390 54.840 0.143 0.000 0.831 194 L CB 1.109 43.282 42.059 0.189 0.000 1.273 194 L HN 0.470 nan 8.230 nan 0.000 0.405 195 Y N 3.948 124.343 120.300 0.158 0.000 2.328 195 Y HA 0.660 5.222 4.550 0.020 0.000 0.337 195 Y C 0.380 176.240 175.900 -0.066 0.000 0.966 195 Y CA -0.857 57.229 58.100 -0.024 0.000 1.136 195 Y CB 1.880 40.209 38.460 -0.218 0.000 1.170 195 Y HN 0.608 nan 8.280 nan 0.000 0.470 196 A N 4.631 127.487 122.820 0.060 0.000 2.540 196 A HA 0.548 4.879 4.320 0.019 0.000 0.340 196 A C -1.234 176.337 177.584 -0.021 0.000 1.424 196 A CA -0.525 51.587 52.037 0.126 0.000 0.940 196 A CB -0.644 18.538 19.000 0.303 0.000 1.149 196 A HN 0.713 nan 8.150 nan 0.000 0.505 197 Y N 0.966 121.234 120.300 -0.054 0.000 2.316 197 Y HA 0.240 4.802 4.550 0.019 0.000 0.324 197 Y C 1.911 177.345 175.900 -0.778 0.000 1.267 197 Y CA 0.575 58.529 58.100 -0.243 0.000 1.311 197 Y CB 1.302 39.680 38.460 -0.137 0.000 1.267 197 Y HN 0.735 nan 8.280 nan 0.000 0.516 198 S N -1.149 114.148 115.700 -0.672 0.000 2.436 198 S HA 0.032 4.513 4.470 0.019 0.000 0.228 198 S C 0.446 174.798 174.600 -0.414 0.000 1.014 198 S CA 0.830 58.423 58.200 -1.012 0.000 0.950 198 S CB -0.497 62.439 63.200 -0.441 0.000 0.784 198 S HN 0.737 nan 8.310 nan 0.000 0.504 199 T N -0.746 113.684 114.554 -0.207 0.000 2.812 199 T HA 0.810 5.171 4.350 0.019 0.000 0.294 199 T C -0.492 174.156 174.700 -0.088 0.000 1.159 199 T CA -0.592 61.446 62.100 -0.103 0.000 1.008 199 T CB 1.315 70.163 68.868 -0.033 0.000 1.289 199 T HN 0.358 nan 8.240 nan 0.000 0.514 200 A N 1.671 124.448 122.820 -0.072 0.000 2.351 200 A HA 0.678 5.009 4.320 0.019 0.000 0.257 200 A C -2.448 175.173 177.584 0.062 0.000 1.087 200 A CA -1.650 50.359 52.037 -0.047 0.000 0.798 200 A CB -0.809 18.128 19.000 -0.106 0.000 1.033 200 A HN 0.654 nan 8.150 nan 0.000 0.488 201 P HA 0.081 nan 4.420 nan 0.000 0.263 201 P C 1.014 178.350 177.300 0.059 0.000 1.168 201 P CA 2.032 65.098 63.100 -0.056 0.000 0.759 201 P CB 0.324 31.968 31.700 -0.093 0.000 0.782 202 G N 1.220 109.998 108.800 -0.038 0.000 2.199 202 G HA2 -0.259 3.713 3.960 0.019 0.000 0.254 202 G HA3 -0.259 3.713 3.960 0.019 0.000 0.254 202 G C -0.296 174.462 174.900 -0.237 0.000 0.982 202 G CA -0.196 44.821 45.100 -0.139 0.000 0.632 202 G HN 0.470 nan 8.290 nan 0.000 0.529 203 Y N -0.665 119.614 120.300 -0.036 0.000 2.419 203 Y HA 0.639 5.200 4.550 0.018 0.000 0.328 203 Y C 0.635 176.528 175.900 -0.011 0.000 1.162 203 Y CA -1.260 56.842 58.100 0.002 0.000 1.174 203 Y CB 0.779 39.250 38.460 0.018 0.000 1.228 203 Y HN 0.224 nan 8.280 nan 0.000 0.473 204 Y N 1.078 121.397 120.300 0.032 0.000 2.385 204 Y HA 0.283 4.845 4.550 0.019 0.000 0.346 204 Y C 0.122 175.934 175.900 -0.145 0.000 1.270 204 Y CA 0.004 58.021 58.100 -0.139 0.000 1.472 204 Y CB 0.789 39.070 38.460 -0.298 0.000 1.354 204 Y HN 0.468 nan 8.280 nan 0.000 0.611 205 S N 4.497 119.425 115.700 -1.286 0.000 2.605 205 S HA 0.386 4.867 4.470 0.019 0.000 0.308 205 S C -1.691 172.243 174.600 -1.110 0.000 1.113 205 S CA -0.627 57.081 58.200 -0.820 0.000 1.049 205 S CB 0.005 62.925 63.200 -0.466 0.000 1.001 205 S HN 0.616 nan 8.310 nan 0.000 0.480 206 W N 3.994 124.813 121.300 -0.801 0.000 2.315 206 W HA 0.608 5.279 4.660 0.018 0.000 0.316 206 W C 0.861 176.895 176.519 -0.808 0.000 1.211 206 W CA -0.612 56.190 57.345 -0.906 0.000 1.201 206 W CB 0.833 29.203 29.460 -1.817 0.000 1.184 206 W HN 0.485 nan 8.180 nan 0.000 0.544 207 R N 1.893 122.280 120.500 -0.187 0.000 2.892 207 R HA 0.352 4.703 4.340 0.019 0.000 0.265 207 R C -0.708 175.683 176.300 0.153 0.000 1.025 207 R CA -1.138 54.943 56.100 -0.031 0.000 0.982 207 R CB 1.661 31.963 30.300 0.005 0.000 1.185 207 R HN 0.343 nan 8.270 nan 0.000 0.484 208 N N -0.068 118.777 118.700 0.241 0.000 2.442 208 N HA 0.102 4.853 4.740 0.019 0.000 0.274 208 N C -0.177 175.446 175.510 0.187 0.000 1.002 208 N CA -0.073 53.143 53.050 0.277 0.000 0.910 208 N CB 1.857 40.564 38.487 0.367 0.000 1.244 208 N HN 0.450 nan 8.380 nan 0.000 0.492 209 S N 3.002 118.795 115.700 0.156 0.000 2.387 209 S HA -0.171 4.311 4.470 0.019 0.000 0.230 209 S C 1.549 176.213 174.600 0.106 0.000 1.035 209 S CA 1.378 59.647 58.200 0.116 0.000 1.014 209 S CB 0.128 63.392 63.200 0.106 0.000 0.836 209 S HN 0.679 nan 8.310 nan 0.000 0.466 210 K N 0.393 120.863 120.400 0.116 0.000 2.078 210 K HA -0.026 4.305 4.320 0.019 0.000 0.203 210 K C 0.960 177.621 176.600 0.101 0.000 1.043 210 K CA 1.293 57.638 56.287 0.097 0.000 0.960 210 K CB 0.032 32.586 32.500 0.091 0.000 0.761 210 K HN 0.150 nan 8.250 nan 0.000 0.448 211 D N -0.151 120.328 120.400 0.131 0.000 2.333 211 D HA 0.126 4.777 4.640 0.019 0.000 0.208 211 D C 0.733 177.121 176.300 0.146 0.000 0.984 211 D CA 0.928 55.009 54.000 0.136 0.000 0.873 211 D CB 0.753 41.652 40.800 0.166 0.000 0.935 211 D HN 0.464 nan 8.370 nan 0.000 0.521 212 G N 0.651 109.543 108.800 0.154 0.000 2.497 212 G HA2 -0.044 3.927 3.960 0.019 0.000 0.686 212 G HA3 -0.044 3.927 3.960 0.019 0.000 0.686 212 G C -0.164 174.846 174.900 0.184 0.000 1.288 212 G CA -0.381 44.803 45.100 0.140 0.000 0.899 212 G HN 0.322 nan 8.290 nan 0.000 0.608 213 S N -0.190 115.593 115.700 0.137 0.000 2.568 213 S HA 0.268 4.750 4.470 0.019 0.000 0.282 213 S C 1.319 176.035 174.600 0.193 0.000 1.338 213 S CA 0.844 59.127 58.200 0.138 0.000 1.045 213 S CB 0.578 63.839 63.200 0.101 0.000 0.873 213 S HN 0.919 nan 8.310 nan 0.000 0.516 214 W N 1.897 123.103 121.300 -0.157 0.000 2.318 214 W HA -0.106 4.565 4.660 0.018 0.000 0.313 214 W C 2.095 178.396 176.519 -0.364 0.000 1.221 214 W CA 0.591 57.559 57.345 -0.629 0.000 1.266 214 W CB -1.570 27.462 29.460 -0.713 0.000 1.150 214 W HN 0.900 nan 8.180 nan 0.000 0.496 215 F N 0.245 120.199 119.950 0.007 0.000 2.084 215 F HA -0.117 4.421 4.527 0.018 0.000 0.296 215 F C 2.245 178.070 175.800 0.042 0.000 1.111 215 F CA 1.670 59.683 58.000 0.021 0.000 1.224 215 F CB -0.977 38.048 39.000 0.041 0.000 0.991 215 F HN -0.258 nan 8.300 nan 0.000 0.471 216 I N 0.242 120.751 120.570 -0.101 0.000 2.315 216 I HA -0.296 3.885 4.170 0.019 0.000 0.248 216 I C 2.583 178.628 176.117 -0.120 0.000 1.117 216 I CA 1.455 62.630 61.300 -0.208 0.000 1.404 216 I CB -0.601 37.381 38.000 -0.030 0.000 1.071 216 I HN 0.315 nan 8.210 nan 0.000 0.419 217 Q N 0.513 120.306 119.800 -0.012 0.000 2.045 217 Q HA -0.238 4.113 4.340 0.019 0.000 0.206 217 Q C 2.278 178.298 176.000 0.033 0.000 0.991 217 Q CA 2.493 58.326 55.803 0.049 0.000 0.851 217 Q CB 0.032 28.861 28.738 0.152 0.000 0.911 217 Q HN 0.449 nan 8.270 nan 0.000 0.418 218 S N 0.599 116.313 115.700 0.022 0.000 2.387 218 S HA -0.121 4.360 4.470 0.019 0.000 0.226 218 S C 1.740 176.310 174.600 -0.050 0.000 1.026 218 S CA 0.924 59.153 58.200 0.049 0.000 0.972 218 S CB -0.286 62.986 63.200 0.120 0.000 0.814 218 S HN 0.381 nan 8.310 nan 0.000 0.477 219 L N 1.759 122.847 121.223 -0.226 0.000 1.994 219 L HA -0.068 4.284 4.340 0.019 0.000 0.208 219 L C 2.290 179.083 176.870 -0.128 0.000 1.071 219 L CA 1.679 56.376 54.840 -0.238 0.000 0.745 219 L CB -1.151 40.613 42.059 -0.492 0.000 0.892 219 L HN 0.298 nan 8.230 nan 0.000 0.431 220 C N -0.003 119.217 119.300 -0.134 0.000 2.398 220 C HA -0.201 4.271 4.460 0.019 0.000 0.276 220 C C 3.030 177.969 174.990 -0.085 0.000 1.222 220 C CA 0.893 59.839 59.018 -0.120 0.000 1.746 220 C CB -1.726 25.963 27.740 -0.084 0.000 2.039 220 C HN 0.756 nan 8.230 nan 0.000 0.470 221 A N -0.687 122.110 122.820 -0.039 0.000 1.908 221 A HA -0.238 4.093 4.320 0.019 0.000 0.218 221 A C 2.031 179.612 177.584 -0.005 0.000 1.181 221 A CA 2.263 54.289 52.037 -0.019 0.000 0.627 221 A CB -0.535 18.476 19.000 0.018 0.000 0.818 221 A HN 0.521 nan 8.150 nan 0.000 0.445 222 M N -0.810 118.817 119.600 0.045 0.000 2.236 222 M HA 0.136 4.627 4.480 0.019 0.000 0.266 222 M C 1.894 178.283 176.300 0.149 0.000 1.070 222 M CA 1.047 56.442 55.300 0.160 0.000 1.137 222 M CB -0.438 32.276 32.600 0.190 0.000 1.378 222 M HN 0.380 nan 8.290 nan 0.000 0.426 223 L N -0.801 120.441 121.223 0.031 0.000 2.093 223 L HA -0.235 4.116 4.340 0.019 0.000 0.208 223 L C 2.413 179.238 176.870 -0.074 0.000 1.085 223 L CA 1.261 56.081 54.840 -0.034 0.000 0.755 223 L CB -0.594 41.316 42.059 -0.249 0.000 0.904 223 L HN 0.282 nan 8.230 nan 0.000 0.435 224 K N 0.032 120.369 120.400 -0.104 0.000 2.032 224 K HA -0.287 4.045 4.320 0.019 0.000 0.209 224 K C 2.184 178.709 176.600 -0.125 0.000 1.048 224 K CA 1.907 58.126 56.287 -0.114 0.000 0.927 224 K CB 0.012 32.448 32.500 -0.106 0.000 0.712 224 K HN 0.133 nan 8.250 nan 0.000 0.441 225 Q N -1.229 118.465 119.800 -0.178 0.000 2.245 225 Q HA -0.099 4.252 4.340 0.019 0.000 0.201 225 Q C 0.428 176.123 176.000 -0.508 0.000 0.955 225 Q CA 1.367 56.918 55.803 -0.420 0.000 0.870 225 Q CB 0.281 28.634 28.738 -0.641 0.000 0.945 225 Q HN 0.419 nan 8.270 nan 0.000 0.461 226 Y N -2.609 117.718 120.300 0.044 0.000 2.540 226 Y HA 0.470 5.031 4.550 0.018 0.000 0.257 226 Y C 1.489 177.481 175.900 0.154 0.000 1.090 226 Y CA -0.069 58.086 58.100 0.091 0.000 1.242 226 Y CB -0.024 38.501 38.460 0.109 0.000 1.325 226 Y HN 0.142 nan 8.280 nan 0.000 0.544 227 A N 0.730 123.709 122.820 0.266 0.000 2.024 227 A HA -0.215 4.116 4.320 0.019 0.000 0.220 227 A C 1.699 179.526 177.584 0.406 0.000 1.164 227 A CA 2.223 54.461 52.037 0.335 0.000 0.643 227 A CB -0.534 18.545 19.000 0.132 0.000 0.806 227 A HN 0.483 nan 8.150 nan 0.000 0.451 228 D N -1.641 118.895 120.400 0.225 0.000 2.340 228 D HA 0.045 4.696 4.640 0.019 0.000 0.220 228 D C 1.246 177.474 176.300 -0.119 0.000 1.039 228 D CA 0.710 54.739 54.000 0.048 0.000 0.866 228 D CB 0.098 40.860 40.800 -0.064 0.000 0.913 228 D HN 0.492 nan 8.370 nan 0.000 0.523 229 K N -0.666 119.854 120.400 0.200 0.000 2.509 229 K HA 0.294 4.625 4.320 0.019 0.000 0.205 229 K C 0.585 177.426 176.600 0.401 0.000 1.336 229 K CA -0.073 56.339 56.287 0.209 0.000 0.912 229 K CB 0.830 33.472 32.500 0.237 0.000 1.568 229 K HN -0.010 nan 8.250 nan 0.000 0.475 230 L N 1.675 123.135 121.223 0.395 0.000 2.416 230 L HA 0.295 4.646 4.340 0.019 0.000 0.262 230 L C 0.460 177.470 176.870 0.235 0.000 1.093 230 L CA -0.762 54.271 54.840 0.321 0.000 0.801 230 L CB 0.781 42.955 42.059 0.192 0.000 1.191 230 L HN 0.178 nan 8.230 nan 0.000 0.459 231 E N 0.338 120.504 120.200 -0.057 0.000 2.373 231 E HA -0.038 4.324 4.350 0.019 0.000 0.263 231 E C 0.480 176.979 176.600 -0.167 0.000 1.073 231 E CA -0.211 55.867 56.400 -0.536 0.000 0.894 231 E CB 0.818 29.999 29.700 -0.866 0.000 1.008 231 E HN 0.444 nan 8.360 nan 0.000 0.420 232 F N 3.537 123.273 119.950 -0.357 0.000 2.087 232 F HA -0.293 4.246 4.527 0.020 0.000 0.299 232 F C 1.999 177.770 175.800 -0.047 0.000 1.100 232 F CA 1.626 59.544 58.000 -0.138 0.000 1.226 232 F CB -0.164 38.723 39.000 -0.188 0.000 0.983 232 F HN 0.480 nan 8.300 nan 0.000 0.479 233 M N -0.846 118.682 119.600 -0.120 0.000 2.159 233 M HA -0.220 4.271 4.480 0.019 0.000 0.263 233 M C 2.241 178.561 176.300 0.034 0.000 1.063 233 M CA 1.657 56.889 55.300 -0.113 0.000 1.110 233 M CB -1.910 30.653 32.600 -0.062 0.000 1.374 233 M HN 0.369 nan 8.290 nan 0.000 0.411 234 H N -0.354 118.670 119.070 -0.076 0.000 2.395 234 H HA -0.019 4.549 4.556 0.020 0.000 0.299 234 H C 2.087 177.360 175.328 -0.093 0.000 1.070 234 H CA 0.514 56.516 56.048 -0.076 0.000 1.356 234 H CB 0.318 30.043 29.762 -0.061 0.000 1.401 234 H HN 0.187 nan 8.280 nan 0.000 0.524 235 I N 1.135 121.751 120.570 0.076 0.000 2.127 235 I HA -0.260 3.922 4.170 0.019 0.000 0.241 235 I C 2.364 178.481 176.117 0.001 0.000 1.075 235 I CA 1.334 62.677 61.300 0.072 0.000 1.334 235 I CB -1.142 37.004 38.000 0.243 0.000 1.040 235 I HN 0.301 nan 8.210 nan 0.000 0.405 236 L N 0.122 121.275 121.223 -0.117 0.000 2.131 236 L HA -0.194 4.157 4.340 0.019 0.000 0.210 236 L C 2.529 179.392 176.870 -0.011 0.000 1.092 236 L CA 1.292 56.060 54.840 -0.120 0.000 0.759 236 L CB -0.914 40.970 42.059 -0.291 0.000 0.903 236 L HN 0.276 nan 8.230 nan 0.000 0.435 237 T N -0.928 113.620 114.554 -0.009 0.000 2.777 237 T HA -0.096 4.265 4.350 0.019 0.000 0.266 237 T C 2.028 176.730 174.700 0.002 0.000 1.040 237 T CA 0.807 62.909 62.100 0.004 0.000 1.141 237 T CB -0.070 68.795 68.868 -0.005 0.000 0.868 237 T HN 0.233 nan 8.240 nan 0.000 0.444 238 R N 0.901 121.391 120.500 -0.018 0.000 2.096 238 R HA -0.015 4.336 4.340 0.019 0.000 0.235 238 R C 2.445 178.781 176.300 0.060 0.000 1.127 238 R CA 0.765 56.861 56.100 -0.006 0.000 0.968 238 R CB -1.286 28.984 30.300 -0.049 0.000 0.861 238 R HN 0.334 nan 8.270 nan 0.000 0.440 239 V N 2.191 122.150 119.914 0.075 0.000 2.295 239 V HA -0.244 3.887 4.120 0.019 0.000 0.246 239 V C 1.959 178.144 176.094 0.152 0.000 1.049 239 V CA 1.805 64.175 62.300 0.117 0.000 1.024 239 V CB -0.591 31.300 31.823 0.113 0.000 0.648 239 V HN 0.251 nan 8.190 nan 0.000 0.447 240 N N 0.199 118.975 118.700 0.127 0.000 2.061 240 N HA -0.212 4.539 4.740 0.019 0.000 0.193 240 N C 1.971 177.540 175.510 0.098 0.000 1.030 240 N CA 1.782 54.901 53.050 0.114 0.000 0.856 240 N CB -0.472 38.058 38.487 0.071 0.000 1.023 240 N HN 0.439 nan 8.380 nan 0.000 0.424 241 R N 1.127 121.669 120.500 0.071 0.000 2.073 241 R HA -0.090 4.261 4.340 0.019 0.000 0.234 241 R C 2.124 178.471 176.300 0.079 0.000 1.134 241 R CA 1.544 57.676 56.100 0.054 0.000 0.952 241 R CB -0.070 30.245 30.300 0.026 0.000 0.850 241 R HN 0.179 nan 8.270 nan 0.000 0.433 242 K N -0.057 120.409 120.400 0.110 0.000 2.001 242 K HA -0.096 4.235 4.320 0.019 0.000 0.208 242 K C 1.874 178.627 176.600 0.255 0.000 1.048 242 K CA 1.671 58.045 56.287 0.144 0.000 0.932 242 K CB 0.008 32.607 32.500 0.164 0.000 0.715 242 K HN 0.070 nan 8.250 nan 0.000 0.437 243 V N 1.438 121.520 119.914 0.280 0.000 2.332 243 V HA -0.240 3.891 4.120 0.019 0.000 0.248 243 V C 2.474 178.718 176.094 0.249 0.000 1.055 243 V CA 2.017 64.503 62.300 0.309 0.000 1.038 243 V CB -0.868 31.082 31.823 0.213 0.000 0.651 243 V HN 0.509 nan 8.190 nan 0.000 0.450 244 A N 0.572 123.486 122.820 0.156 0.000 2.015 244 A HA -0.153 4.178 4.320 0.019 0.000 0.219 244 A C 2.380 179.995 177.584 0.051 0.000 1.163 244 A CA 2.287 54.382 52.037 0.097 0.000 0.646 244 A CB -0.572 18.467 19.000 0.064 0.000 0.806 244 A HN 0.660 nan 8.150 nan 0.000 0.448 245 T N -3.970 110.604 114.554 0.034 0.000 3.018 245 T HA 0.168 4.529 4.350 0.019 0.000 0.246 245 T C 1.433 176.071 174.700 -0.103 0.000 1.026 245 T CA 0.754 62.837 62.100 -0.028 0.000 1.081 245 T CB -0.033 68.819 68.868 -0.027 0.000 0.970 245 T HN 0.464 nan 8.240 nan 0.000 0.475 246 E N 0.019 120.128 120.200 -0.152 0.000 2.385 246 E HA 0.252 4.613 4.350 0.019 0.000 0.194 246 E C -0.730 175.460 176.600 -0.683 0.000 1.013 246 E CA 0.197 56.350 56.400 -0.412 0.000 0.866 246 E CB 0.165 29.539 29.700 -0.543 0.000 0.832 246 E HN 0.499 nan 8.360 nan 0.000 0.500 247 F N 0.783 120.458 119.950 -0.458 0.000 2.469 247 F HA 0.397 4.935 4.527 0.019 0.000 0.332 247 F C 0.108 175.456 175.800 -0.753 0.000 1.103 247 F CA -0.760 56.709 58.000 -0.885 0.000 0.979 247 F CB 1.722 39.709 39.000 -1.689 0.000 1.137 247 F HN -0.269 nan 8.300 nan 0.000 0.463 248 E N 1.595 121.515 120.200 -0.467 0.000 2.311 248 E HA 0.292 4.653 4.350 0.019 0.000 0.281 248 E C -1.178 175.365 176.600 -0.096 0.000 0.905 248 E CA -0.553 55.719 56.400 -0.213 0.000 0.778 248 E CB 1.823 31.427 29.700 -0.159 0.000 1.240 248 E HN 0.671 nan 8.360 nan 0.000 0.410 249 S N 3.297 118.966 115.700 -0.052 0.000 2.585 249 S HA 0.369 4.850 4.470 0.019 0.000 0.273 249 S C -0.328 174.256 174.600 -0.025 0.000 1.339 249 S CA -0.543 57.564 58.200 -0.154 0.000 1.028 249 S CB 0.559 63.172 63.200 -0.978 0.000 0.906 249 S HN 0.421 nan 8.310 nan 0.000 0.528 250 F N 1.326 121.264 119.950 -0.021 0.000 2.495 250 F HA 0.676 5.214 4.527 0.018 0.000 0.327 250 F C -0.153 175.729 175.800 0.136 0.000 1.103 250 F CA -0.192 57.879 58.000 0.117 0.000 0.949 250 F CB 2.007 41.025 39.000 0.031 0.000 1.142 250 F HN 0.797 nan 8.300 nan 0.000 0.457 251 S N 4.657 120.010 115.700 -0.580 0.000 2.533 251 S HA 0.368 4.850 4.470 0.019 0.000 0.271 251 S C 0.134 174.270 174.600 -0.773 0.000 1.143 251 S CA -0.599 57.332 58.200 -0.448 0.000 0.891 251 S CB 0.634 63.906 63.200 0.120 0.000 1.105 251 S HN 0.635 nan 8.310 nan 0.000 0.468 252 F N 1.438 121.233 119.950 -0.258 0.000 2.293 252 F HA 0.093 4.631 4.527 0.019 0.000 0.300 252 F C 1.514 177.248 175.800 -0.111 0.000 1.086 252 F CA 0.601 58.490 58.000 -0.185 0.000 1.375 252 F CB 0.214 39.204 39.000 -0.016 0.000 1.045 252 F HN 0.477 nan 8.300 nan 0.000 0.516 253 D N 0.210 120.708 120.400 0.162 0.000 2.249 253 D HA 0.262 4.913 4.640 0.019 0.000 0.246 253 D C 1.027 177.359 176.300 0.053 0.000 1.114 253 D CA 0.233 54.312 54.000 0.132 0.000 0.854 253 D CB 1.821 42.775 40.800 0.255 0.000 1.132 253 D HN 0.097 nan 8.370 nan 0.000 0.461 254 A N 3.288 126.100 122.820 -0.013 0.000 1.940 254 A HA -0.186 4.145 4.320 0.019 0.000 0.219 254 A C 2.055 179.604 177.584 -0.060 0.000 1.176 254 A CA 1.886 53.916 52.037 -0.012 0.000 0.631 254 A CB -0.627 18.360 19.000 -0.023 0.000 0.814 254 A HN 0.701 nan 8.150 nan 0.000 0.446 255 T N -0.602 113.811 114.554 -0.235 0.000 2.721 255 T HA -0.180 4.182 4.350 0.019 0.000 0.268 255 T C 0.952 175.356 174.700 -0.493 0.000 1.038 255 T CA 1.886 63.681 62.100 -0.507 0.000 1.145 255 T CB -0.446 67.840 68.868 -0.971 0.000 0.858 255 T HN 0.566 nan 8.240 nan 0.000 0.459 256 F N -0.980 119.041 119.950 0.117 0.000 2.661 256 F HA 0.347 4.885 4.527 0.019 0.000 0.306 256 F C 0.679 176.595 175.800 0.193 0.000 1.094 256 F CA -0.910 57.217 58.000 0.211 0.000 1.254 256 F CB 0.007 39.146 39.000 0.231 0.000 1.040 256 F HN 0.102 nan 8.300 nan 0.000 0.562 257 H N 0.861 119.986 119.070 0.091 0.000 2.502 257 H HA 0.592 5.159 4.556 0.019 0.000 0.327 257 H C 0.638 175.957 175.328 -0.015 0.000 1.099 257 H CA -0.388 55.636 56.048 -0.040 0.000 1.323 257 H CB 1.293 30.960 29.762 -0.159 0.000 1.450 257 H HN 0.203 nan 8.280 nan 0.000 0.502 258 A N 3.201 125.571 122.820 -0.749 0.000 2.930 258 A HA -0.173 4.158 4.320 0.019 0.000 0.273 258 A C -0.123 177.357 177.584 -0.173 0.000 1.435 258 A CA 0.657 52.385 52.037 -0.515 0.000 0.780 258 A CB -2.058 16.639 19.000 -0.505 0.000 1.034 258 A HN 0.516 nan 8.150 nan 0.000 0.562 259 K N 0.212 120.549 120.400 -0.106 0.000 2.087 259 K HA 0.708 5.039 4.320 0.019 0.000 0.255 259 K C 0.387 177.039 176.600 0.087 0.000 0.988 259 K CA -0.240 56.082 56.287 0.060 0.000 0.915 259 K CB 0.831 33.494 32.500 0.271 0.000 1.043 259 K HN 0.422 nan 8.250 nan 0.000 0.457 260 K N 1.092 121.615 120.400 0.206 0.000 2.395 260 K HA 0.414 4.745 4.320 0.019 0.000 0.245 260 K C -0.793 176.022 176.600 0.358 0.000 1.017 260 K CA -0.777 55.658 56.287 0.247 0.000 0.852 260 K CB 2.194 34.766 32.500 0.119 0.000 1.311 260 K HN 0.546 nan 8.250 nan 0.000 0.452 261 Q N 0.908 120.926 119.800 0.365 0.000 2.340 261 Q HA 0.457 4.808 4.340 0.019 0.000 0.276 261 Q C -1.719 174.383 176.000 0.171 0.000 1.048 261 Q CA -0.666 55.318 55.803 0.301 0.000 0.832 261 Q CB 2.006 31.044 28.738 0.500 0.000 1.373 261 Q HN 0.428 nan 8.270 nan 0.000 0.409 262 I N 4.680 125.278 120.570 0.047 0.000 2.478 262 I HA 0.497 4.678 4.170 0.019 0.000 0.287 262 I C -2.582 173.527 176.117 -0.013 0.000 1.042 262 I CA -2.354 58.958 61.300 0.020 0.000 1.067 262 I CB 1.801 39.779 38.000 -0.037 0.000 1.233 262 I HN 0.570 nan 8.210 nan 0.000 0.431 263 P HA 0.158 nan 4.420 nan 0.000 0.274 263 P C -1.034 176.245 177.300 -0.035 0.000 1.260 263 P CA -0.335 62.719 63.100 -0.075 0.000 0.793 263 P CB 0.707 32.409 31.700 0.004 0.000 1.048 264 C N 2.251 121.537 119.300 -0.023 0.000 2.478 264 C HA 0.450 4.921 4.460 0.019 0.000 0.334 264 C C -0.874 174.201 174.990 0.141 0.000 1.106 264 C CA -0.720 58.329 59.018 0.051 0.000 1.363 264 C CB -1.065 26.687 27.740 0.020 0.000 1.941 264 C HN 0.307 nan 8.230 nan 0.000 0.436 265 I N 7.088 127.723 120.570 0.109 0.000 2.322 265 I HA 0.264 4.445 4.170 0.019 0.000 0.292 265 I C 0.164 176.374 176.117 0.156 0.000 1.060 265 I CA 0.069 61.441 61.300 0.120 0.000 1.309 265 I CB 0.943 38.977 38.000 0.057 0.000 1.415 265 I HN 0.372 nan 8.210 nan 0.000 0.492 266 V N 5.707 125.764 119.914 0.238 0.000 2.313 266 V HA 0.275 4.406 4.120 0.019 0.000 0.278 266 V C 0.385 176.655 176.094 0.293 0.000 1.017 266 V CA -0.371 62.081 62.300 0.254 0.000 0.823 266 V CB 1.313 33.317 31.823 0.302 0.000 1.010 266 V HN 0.819 nan 8.190 nan 0.000 0.443 267 S N 6.367 122.194 115.700 0.212 0.000 2.498 267 S HA 0.601 5.082 4.470 0.019 0.000 0.317 267 S C 0.316 175.041 174.600 0.208 0.000 1.090 267 S CA -0.743 57.584 58.200 0.211 0.000 1.089 267 S CB 0.881 64.169 63.200 0.146 0.000 0.997 267 S HN 0.634 nan 8.310 nan 0.000 0.470 268 M N 5.355 125.110 119.600 0.260 0.000 2.589 268 M HA 0.288 4.780 4.480 0.019 0.000 0.344 268 M C -0.434 176.007 176.300 0.236 0.000 1.168 268 M CA -0.082 55.361 55.300 0.239 0.000 0.956 268 M CB -0.599 32.177 32.600 0.294 0.000 1.370 268 M HN 0.413 nan 8.290 nan 0.000 0.518 269 L N 1.400 122.759 121.223 0.226 0.000 2.472 269 L HA 0.170 4.521 4.340 0.019 0.000 0.260 269 L C 1.467 178.451 176.870 0.190 0.000 1.209 269 L CA 0.235 55.238 54.840 0.272 0.000 0.817 269 L CB 0.516 42.761 42.059 0.310 0.000 1.106 269 L HN 0.366 nan 8.230 nan 0.000 0.479 270 T N -3.062 111.588 114.554 0.159 0.000 3.091 270 T HA 0.330 4.691 4.350 0.019 0.000 0.277 270 T C 0.167 174.755 174.700 -0.186 0.000 0.996 270 T CA -0.379 61.723 62.100 0.004 0.000 0.897 270 T CB 0.233 69.116 68.868 0.026 0.000 1.109 270 T HN 0.519 nan 8.240 nan 0.000 0.534 271 K N 0.824 121.014 120.400 -0.350 0.000 2.555 271 K HA 0.424 4.755 4.320 0.019 0.000 0.279 271 K C -1.149 175.288 176.600 -0.272 0.000 0.986 271 K CA -0.890 55.089 56.287 -0.514 0.000 0.880 271 K CB 2.213 34.047 32.500 -1.111 0.000 1.474 271 K HN 0.164 nan 8.250 nan 0.000 0.433 272 E N 1.092 121.183 120.200 -0.182 0.000 2.383 272 E HA 0.168 4.529 4.350 0.019 0.000 0.264 272 E C -0.843 175.692 176.600 -0.109 0.000 1.050 272 E CA -0.534 55.775 56.400 -0.153 0.000 0.896 272 E CB 0.656 30.293 29.700 -0.105 0.000 0.982 272 E HN 0.121 nan 8.360 nan 0.000 0.424 273 L N 3.381 124.432 121.223 -0.286 0.000 2.343 273 L HA 0.333 4.684 4.340 0.019 0.000 0.278 273 L C -1.907 174.548 176.870 -0.691 0.000 0.996 273 L CA -0.648 54.015 54.840 -0.295 0.000 0.831 273 L CB 0.454 42.368 42.059 -0.242 0.000 1.232 273 L HN 0.390 nan 8.230 nan 0.000 0.413 274 Y N 5.080 125.145 120.300 -0.393 0.000 2.328 274 Y HA 0.357 4.918 4.550 0.017 0.000 0.336 274 Y C 0.337 175.938 175.900 -0.498 0.000 0.960 274 Y CA -0.424 57.358 58.100 -0.530 0.000 1.134 274 Y CB 1.389 39.388 38.460 -0.768 0.000 1.166 274 Y HN 0.520 nan 8.280 nan 0.000 0.464 275 F N 1.458 121.390 119.950 -0.030 0.000 2.771 275 F HA -0.037 4.501 4.527 0.018 0.000 0.299 275 F C 0.438 176.306 175.800 0.114 0.000 1.177 275 F CA -0.260 57.767 58.000 0.045 0.000 1.450 275 F CB -0.810 38.236 39.000 0.076 0.000 1.114 275 F HN 0.476 nan 8.300 nan 0.000 0.587 276 Y N -3.606 116.830 120.300 0.227 0.000 2.732 276 Y HA 0.564 5.126 4.550 0.020 0.000 0.327 276 Y C 0.795 176.795 175.900 0.168 0.000 1.162 276 Y CA -2.267 55.922 58.100 0.148 0.000 1.238 276 Y CB -0.315 38.175 38.460 0.050 0.000 1.443 276 Y HN -0.011 nan 8.280 nan 0.000 0.584 277 H N 0.000 119.251 119.070 0.302 0.000 2.539 277 H HA 0.000 4.567 4.556 0.018 0.000 0.296 277 H CA 0.000 56.137 56.048 0.148 0.000 1.023 277 H CB 0.000 29.838 29.762 0.127 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496