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 2zgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGREVIPH SRPYMASLQR NGSHLcGGVL VHPKWVLTAA HcLAQRMAQL DATA SEQUENCE RLVLGLHTLD SPGLTFHIKA AIQHPRYKPV PALENNLALL QLDGKVKPSR DATA SEQUENCE TIRPLALPSK RQVVAAGTRc SMAGWGLTHQ GGRLSRVLRE LDLQVLDTRM DATA SEQUENCE cNNSRFWNGS LSPSMVcLAA DSKDQAPcKG DSGGPLVcGK GRVLAGVLSF DATA SEQUENCE SSRVcTDIFK PPVATAVAPY VSWIRKVTGR S 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.070 176.117 -0.079 0.000 1.063 1 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 2 I N 5.036 125.561 120.570 -0.075 0.000 2.365 2 I HA 0.417 4.592 4.170 0.009 0.000 0.291 2 I C 1.355 177.410 176.117 -0.102 0.000 1.004 2 I CA 0.030 61.257 61.300 -0.123 0.000 1.311 2 I CB 1.289 39.237 38.000 -0.086 0.000 1.401 2 I HN 0.940 nan 8.210 nan 0.000 0.491 3 G N 4.216 112.940 108.800 -0.128 0.000 2.225 3 G HA2 -0.181 3.784 3.960 0.009 0.000 0.267 3 G HA3 -0.181 3.784 3.960 0.009 0.000 0.267 3 G C 0.351 175.213 174.900 -0.064 0.000 1.024 3 G CA 0.188 45.240 45.100 -0.080 0.000 0.784 3 G HN 1.032 nan 8.290 nan 0.000 0.507 4 G N -1.368 107.387 108.800 -0.075 0.000 2.552 4 G HA2 0.723 4.688 3.960 0.009 0.000 0.318 4 G HA3 0.723 4.688 3.960 0.009 0.000 0.318 4 G C -0.218 174.646 174.900 -0.061 0.000 1.240 4 G CA -0.904 44.157 45.100 -0.066 0.000 1.002 4 G HN 0.303 nan 8.290 nan 0.000 0.493 5 R N 0.053 120.519 120.500 -0.058 0.000 2.637 5 R HA 0.305 4.651 4.340 0.009 0.000 0.291 5 R C -0.265 176.003 176.300 -0.054 0.000 0.963 5 R CA -0.801 55.271 56.100 -0.047 0.000 0.901 5 R CB 1.839 32.119 30.300 -0.034 0.000 1.160 5 R HN 0.770 nan 8.270 nan 0.000 0.457 6 E N 1.874 122.053 120.200 -0.034 0.000 2.465 6 E HA 0.029 4.385 4.350 0.009 0.000 0.260 6 E C -0.001 176.601 176.600 0.003 0.000 0.980 6 E CA -0.181 56.215 56.400 -0.006 0.000 0.927 6 E CB 0.735 30.459 29.700 0.041 0.000 0.934 6 E HN 0.352 nan 8.360 nan 0.000 0.459 7 V N 2.868 122.789 119.914 0.011 0.000 2.775 7 V HA 0.198 4.323 4.120 0.009 0.000 0.299 7 V C 0.654 176.706 176.094 -0.069 0.000 1.062 7 V CA -0.632 61.647 62.300 -0.036 0.000 1.063 7 V CB 0.638 32.411 31.823 -0.083 0.000 0.994 7 V HN 0.561 nan 8.190 nan 0.000 0.483 8 I N 4.690 125.200 120.570 -0.100 0.000 2.828 8 I HA 0.071 4.246 4.170 0.009 0.000 0.292 8 I C -1.888 174.069 176.117 -0.267 0.000 1.206 8 I CA -0.769 60.442 61.300 -0.148 0.000 1.420 8 I CB 0.113 38.063 38.000 -0.084 0.000 1.368 8 I HN 0.527 nan 8.210 nan 0.000 0.556 9 P HA -0.107 nan 4.420 nan 0.000 0.260 9 P C -0.135 176.981 177.300 -0.307 0.000 1.172 9 P CA 0.735 63.379 63.100 -0.760 0.000 0.760 9 P CB 0.117 31.451 31.700 -0.610 0.000 0.773 10 H N 0.185 119.182 119.070 -0.121 0.000 3.080 10 H HA -0.136 4.423 4.556 0.005 0.000 0.254 10 H C 0.937 176.217 175.328 -0.080 0.000 1.179 10 H CA 1.177 57.190 56.048 -0.058 0.000 1.144 10 H CB -2.085 27.657 29.762 -0.034 0.000 1.261 10 H HN 0.548 nan 8.280 nan 0.000 0.333 11 S N -0.106 115.567 115.700 -0.045 0.000 2.603 11 S HA 0.135 4.610 4.470 0.009 0.000 0.220 11 S C 1.033 175.574 174.600 -0.098 0.000 0.967 11 S CA 0.050 58.222 58.200 -0.046 0.000 0.920 11 S CB 0.322 63.491 63.200 -0.052 0.000 0.773 11 S HN 0.389 nan 8.310 nan 0.000 0.529 12 R N 1.586 121.957 120.500 -0.216 0.000 2.681 12 R HA 0.301 4.646 4.340 0.009 0.000 0.277 12 R C -2.374 173.550 176.300 -0.627 0.000 1.563 12 R CA -1.477 54.278 56.100 -0.574 0.000 1.673 12 R CB 1.058 31.003 30.300 -0.593 0.000 1.258 12 R HN 0.231 nan 8.270 nan 0.000 0.650 13 P HA -0.157 nan 4.420 nan 0.000 0.234 13 P C 0.317 177.597 177.300 -0.033 0.000 1.167 13 P CA 0.902 63.957 63.100 -0.076 0.000 0.763 13 P CB 0.084 31.802 31.700 0.031 0.000 0.835 14 Y N -3.289 117.062 120.300 0.084 0.000 2.490 14 Y HA 0.310 4.859 4.550 -0.000 0.000 0.281 14 Y C 1.074 177.037 175.900 0.106 0.000 1.174 14 Y CA -0.849 57.299 58.100 0.080 0.000 1.295 14 Y CB -1.067 37.427 38.460 0.057 0.000 1.062 14 Y HN -0.244 nan 8.280 nan 0.000 0.522 15 M N 2.165 121.743 119.600 -0.037 0.000 2.217 15 M HA 0.408 4.893 4.480 0.009 0.000 0.352 15 M C 0.012 176.480 176.300 0.279 0.000 1.376 15 M CA -0.531 54.853 55.300 0.141 0.000 1.107 15 M CB 0.421 33.043 32.600 0.037 0.000 1.723 15 M HN 0.392 nan 8.290 nan 0.000 0.461 16 A N 3.007 126.012 122.820 0.308 0.000 2.340 16 A HA 0.651 4.976 4.320 0.009 0.000 0.331 16 A C -0.272 177.496 177.584 0.307 0.000 1.140 16 A CA -0.615 51.575 52.037 0.255 0.000 0.801 16 A CB 1.269 20.366 19.000 0.162 0.000 1.234 16 A HN 0.701 nan 8.150 nan 0.000 0.469 17 S N 1.326 117.090 115.700 0.106 0.000 2.433 17 S HA 0.515 4.990 4.470 0.009 0.000 0.310 17 S C -0.756 173.824 174.600 -0.033 0.000 1.097 17 S CA -0.504 57.710 58.200 0.023 0.000 1.103 17 S CB 0.277 63.284 63.200 -0.321 0.000 0.992 17 S HN 0.934 nan 8.310 nan 0.000 0.469 18 L N 5.769 126.940 121.223 -0.088 0.000 2.290 18 L HA 0.526 4.871 4.340 0.009 0.000 0.284 18 L C -0.523 176.225 176.870 -0.203 0.000 1.078 18 L CA 0.572 55.341 54.840 -0.119 0.000 0.815 18 L CB 0.940 42.937 42.059 -0.103 0.000 1.162 18 L HN 0.717 nan 8.230 nan 0.000 0.435 19 Q N 5.280 124.996 119.800 -0.141 0.000 2.347 19 Q HA 0.443 4.788 4.340 0.009 0.000 0.271 19 Q C -1.115 174.822 176.000 -0.103 0.000 1.064 19 Q CA -0.776 54.946 55.803 -0.135 0.000 0.800 19 Q CB 2.691 31.362 28.738 -0.112 0.000 1.304 19 Q HN 0.557 nan 8.270 nan 0.000 0.438 20 R N 2.052 122.500 120.500 -0.088 0.000 2.265 20 R HA 0.228 4.573 4.340 0.009 0.000 0.328 20 R C -0.698 175.569 176.300 -0.054 0.000 0.969 20 R CA 0.038 56.099 56.100 -0.065 0.000 0.832 20 R CB 0.175 30.446 30.300 -0.049 0.000 1.139 20 R HN 0.840 nan 8.270 nan 0.000 0.457 21 N N 3.182 121.848 118.700 -0.056 0.000 2.727 21 N HA -0.236 4.510 4.740 0.009 0.000 0.249 21 N C 0.526 176.008 175.510 -0.046 0.000 1.048 21 N CA 0.751 53.773 53.050 -0.047 0.000 0.714 21 N CB -0.674 37.794 38.487 -0.031 0.000 0.959 21 N HN 1.077 nan 8.380 nan 0.000 0.544 22 G N -1.966 106.798 108.800 -0.059 0.000 2.184 22 G HA2 -0.349 3.616 3.960 0.009 0.000 0.264 22 G HA3 -0.349 3.616 3.960 0.009 0.000 0.264 22 G C -0.008 174.862 174.900 -0.051 0.000 0.975 22 G CA 0.508 45.573 45.100 -0.057 0.000 0.642 22 G HN 0.520 nan 8.290 nan 0.000 0.536 23 S N 0.024 115.698 115.700 -0.043 0.000 2.429 23 S HA 0.499 4.974 4.470 0.009 0.000 0.302 23 S C -0.112 174.474 174.600 -0.023 0.000 1.115 23 S CA -0.518 57.669 58.200 -0.022 0.000 1.095 23 S CB 1.388 64.584 63.200 -0.007 0.000 0.987 23 S HN 0.599 nan 8.310 nan 0.000 0.474 24 H N 2.483 121.498 119.070 -0.091 0.000 3.140 24 H HA 0.079 4.640 4.556 0.008 0.000 0.316 24 H C 0.501 175.817 175.328 -0.022 0.000 0.986 24 H CA 0.604 56.598 56.048 -0.090 0.000 1.397 24 H CB 0.246 29.933 29.762 -0.125 0.000 1.377 24 H HN 0.640 nan 8.280 nan 0.000 0.585 25 L N 3.588 124.413 121.223 -0.664 0.000 2.588 25 L HA 0.306 4.651 4.340 0.009 0.000 0.194 25 L C -0.292 176.357 176.870 -0.370 0.000 1.070 25 L CA 0.304 54.937 54.840 -0.345 0.000 0.852 25 L CB 0.587 42.525 42.059 -0.201 0.000 1.199 25 L HN 0.633 nan 8.230 nan 0.000 0.486 26 c N -0.647 117.641 118.600 -0.520 0.000 3.173 26 c HA 0.693 5.268 4.570 0.009 0.000 0.310 26 c C 0.506 174.596 174.090 0.001 0.000 1.306 26 c CA -0.890 55.353 56.329 -0.144 0.000 1.426 26 c CB 1.096 43.560 42.510 -0.076 0.000 1.800 26 c HN 0.528 nan 8.230 nan 0.000 0.470 27 G N 0.088 109.039 108.800 0.250 0.000 2.580 27 G HA2 0.663 4.628 3.960 0.009 0.000 0.278 27 G HA3 0.663 4.628 3.960 0.009 0.000 0.278 27 G C -0.155 174.852 174.900 0.177 0.000 1.212 27 G CA 0.336 45.631 45.100 0.325 0.000 0.939 27 G HN 1.331 nan 8.290 nan 0.000 0.513 28 G N -2.509 106.411 108.800 0.201 0.000 2.660 28 G HA2 0.589 4.554 3.960 0.009 0.000 0.290 28 G HA3 0.589 4.554 3.960 0.009 0.000 0.290 28 G C -1.850 173.163 174.900 0.188 0.000 1.432 28 G CA -0.227 44.961 45.100 0.147 0.000 0.807 28 G HN 1.334 nan 8.290 nan 0.000 0.485 29 V N 0.775 120.786 119.914 0.162 0.000 2.588 29 V HA 0.688 4.813 4.120 0.009 0.000 0.304 29 V C -0.793 175.397 176.094 0.160 0.000 1.042 29 V CA -0.954 61.467 62.300 0.202 0.000 0.877 29 V CB 1.408 33.324 31.823 0.155 0.000 0.996 29 V HN 0.873 nan 8.190 nan 0.000 0.425 30 L N 7.305 128.638 121.223 0.184 0.000 2.433 30 L HA 0.363 4.709 4.340 0.009 0.000 0.275 30 L C 0.788 177.736 176.870 0.129 0.000 1.128 30 L CA 1.005 55.931 54.840 0.143 0.000 0.875 30 L CB 1.442 43.576 42.059 0.125 0.000 1.171 30 L HN 0.721 nan 8.230 nan 0.000 0.463 31 V N 1.212 121.203 119.914 0.129 0.000 3.432 31 V HA 0.439 4.564 4.120 0.009 0.000 0.298 31 V C 0.009 176.199 176.094 0.160 0.000 1.464 31 V CA 0.096 62.455 62.300 0.099 0.000 1.046 31 V CB -0.972 30.887 31.823 0.059 0.000 0.887 31 V HN 0.958 nan 8.190 nan 0.000 0.441 32 H N -1.185 117.932 119.070 0.077 0.000 3.068 32 H HA 0.453 5.015 4.556 0.010 0.000 0.342 32 H C -2.888 172.491 175.328 0.085 0.000 1.284 32 H CA -0.888 55.215 56.048 0.091 0.000 1.181 32 H CB 2.205 32.049 29.762 0.137 0.000 1.898 32 H HN -0.215 nan 8.280 nan 0.000 0.540 33 P HA -0.153 nan 4.420 nan 0.000 0.219 33 P C 0.105 177.416 177.300 0.019 0.000 1.144 33 P CA 1.666 64.675 63.100 -0.153 0.000 0.806 33 P CB 0.192 31.736 31.700 -0.259 0.000 0.771 34 K N -4.032 116.618 120.400 0.417 0.000 2.402 34 K HA 0.125 4.450 4.320 0.009 0.000 0.204 34 K C -0.445 175.975 176.600 -0.300 0.000 1.056 34 K CA -0.093 56.210 56.287 0.027 0.000 1.069 34 K CB 0.444 32.937 32.500 -0.011 0.000 0.888 34 K HN 0.131 nan 8.250 nan 0.000 0.546 35 W N 0.537 121.852 121.300 0.026 0.000 2.957 35 W HA 0.380 5.043 4.660 0.007 0.000 0.336 35 W C -0.842 175.654 176.519 -0.039 0.000 1.087 35 W CA -0.696 56.614 57.345 -0.058 0.000 1.235 35 W CB 1.354 30.739 29.460 -0.123 0.000 1.399 35 W HN -0.400 nan 8.180 nan 0.000 0.480 36 V N 4.490 124.506 119.914 0.171 0.000 2.483 36 V HA 0.435 4.560 4.120 0.009 0.000 0.295 36 V C -0.642 175.536 176.094 0.140 0.000 1.035 36 V CA -1.027 61.348 62.300 0.126 0.000 0.896 36 V CB 1.482 33.345 31.823 0.066 0.000 0.986 36 V HN 0.389 nan 8.190 nan 0.000 0.447 37 L N 4.838 126.126 121.223 0.110 0.000 2.289 37 L HA 0.808 5.153 4.340 0.009 0.000 0.285 37 L C 0.019 176.928 176.870 0.066 0.000 1.049 37 L CA 1.078 55.968 54.840 0.084 0.000 0.804 37 L CB 1.681 43.778 42.059 0.063 0.000 1.195 37 L HN 0.851 nan 8.230 nan 0.000 0.428 38 T N 3.001 117.579 114.554 0.040 0.000 2.647 38 T HA 0.800 5.155 4.350 0.009 0.000 0.295 38 T C -1.237 173.428 174.700 -0.058 0.000 1.126 38 T CA -0.096 62.004 62.100 -0.000 0.000 1.040 38 T CB 1.104 69.963 68.868 -0.015 0.000 1.472 38 T HN 0.865 nan 8.240 nan 0.000 0.500 39 A N 0.655 123.393 122.820 -0.136 0.000 2.331 39 A HA 0.692 5.017 4.320 0.009 0.000 0.283 39 A C 1.506 178.880 177.584 -0.350 0.000 1.142 39 A CA 0.283 52.174 52.037 -0.243 0.000 0.812 39 A CB 0.154 18.944 19.000 -0.350 0.000 1.074 39 A HN 1.185 nan 8.150 nan 0.000 0.497 40 A N 1.605 124.200 122.820 -0.375 0.000 1.940 40 A HA -0.182 4.143 4.320 0.009 0.000 0.219 40 A C 1.796 179.087 177.584 -0.488 0.000 1.176 40 A CA 1.843 53.542 52.037 -0.564 0.000 0.631 40 A CB -1.046 17.287 19.000 -1.112 0.000 0.814 40 A HN 1.086 nan 8.150 nan 0.000 0.446 41 H N -1.922 117.019 119.070 -0.216 0.000 2.521 41 H HA -0.071 4.490 4.556 0.009 0.000 0.286 41 H C 1.680 177.008 175.328 -0.000 0.000 1.034 41 H CA 1.288 57.336 56.048 0.001 0.000 1.278 41 H CB -0.845 28.985 29.762 0.113 0.000 1.386 41 H HN 0.420 nan 8.280 nan 0.000 0.567 42 c N 1.107 119.479 118.600 -0.380 0.000 2.466 42 c HA 0.086 4.661 4.570 0.009 0.000 0.283 42 c C 2.306 176.348 174.090 -0.080 0.000 1.472 42 c CA 0.287 56.503 56.329 -0.189 0.000 1.765 42 c CB -1.160 41.190 42.510 -0.268 0.000 1.724 42 c HN 0.539 nan 8.230 nan 0.000 0.560 43 L N 0.066 121.248 121.223 -0.069 0.000 2.808 43 L HA 0.245 4.590 4.340 0.009 0.000 0.246 43 L C 1.538 178.411 176.870 0.005 0.000 1.153 43 L CA -0.066 54.751 54.840 -0.038 0.000 0.956 43 L CB -0.124 41.904 42.059 -0.051 0.000 1.270 43 L HN 0.119 nan 8.230 nan 0.000 0.528 44 A N 0.918 123.760 122.820 0.037 0.000 3.046 44 A HA 0.251 4.576 4.320 0.009 0.000 0.259 44 A C 0.189 177.798 177.584 0.041 0.000 1.843 44 A CA 0.313 52.387 52.037 0.062 0.000 1.451 44 A CB -0.467 18.593 19.000 0.099 0.000 1.025 44 A HN 0.332 nan 8.150 nan 0.000 0.625 45 Q N -0.526 119.289 119.800 0.024 0.000 2.565 45 Q HA 0.335 4.680 4.340 0.009 0.000 0.294 45 Q C -0.952 175.053 176.000 0.008 0.000 1.005 45 Q CA -1.165 54.645 55.803 0.012 0.000 0.771 45 Q CB 1.021 29.758 28.738 -0.002 0.000 1.486 45 Q HN 0.382 nan 8.270 nan 0.000 0.422 46 R N 1.463 121.964 120.500 0.003 0.000 2.357 46 R HA 0.134 4.479 4.340 0.009 0.000 0.330 46 R C 1.266 177.561 176.300 -0.009 0.000 1.102 46 R CA 0.241 56.341 56.100 -0.000 0.000 0.974 46 R CB -0.362 29.937 30.300 -0.002 0.000 1.002 46 R HN 0.697 nan 8.270 nan 0.000 0.463 47 M N 2.387 121.983 119.600 -0.005 0.000 2.144 47 M HA -0.252 4.233 4.480 0.009 0.000 0.260 47 M C 1.493 177.781 176.300 -0.019 0.000 1.067 47 M CA 2.270 57.563 55.300 -0.011 0.000 1.095 47 M CB -0.339 32.261 32.600 -0.001 0.000 1.365 47 M HN 0.729 nan 8.290 nan 0.000 0.406 48 A N -0.382 122.432 122.820 -0.010 0.000 2.032 48 A HA -0.238 4.087 4.320 0.009 0.000 0.221 48 A C 1.766 179.328 177.584 -0.036 0.000 1.165 48 A CA 1.763 53.794 52.037 -0.010 0.000 0.645 48 A CB -0.601 18.400 19.000 0.002 0.000 0.807 48 A HN 0.718 nan 8.150 nan 0.000 0.453 49 Q N -1.510 118.265 119.800 -0.042 0.000 2.319 49 Q HA 0.292 4.638 4.340 0.009 0.000 0.202 49 Q C -0.841 175.111 176.000 -0.080 0.000 0.896 49 Q CA -0.421 55.348 55.803 -0.057 0.000 0.942 49 Q CB 0.325 29.041 28.738 -0.037 0.000 1.083 49 Q HN 0.409 nan 8.270 nan 0.000 0.510 50 L N 1.122 122.294 121.223 -0.085 0.000 2.334 50 L HA 0.350 4.696 4.340 0.009 0.000 0.277 50 L C -0.184 176.606 176.870 -0.133 0.000 1.075 50 L CA 0.172 54.956 54.840 -0.092 0.000 0.804 50 L CB 0.919 42.939 42.059 -0.066 0.000 1.174 50 L HN -0.023 nan 8.230 nan 0.000 0.438 51 R N 3.325 123.753 120.500 -0.120 0.000 2.774 51 R HA 0.612 4.957 4.340 0.009 0.000 0.272 51 R C -1.474 174.797 176.300 -0.048 0.000 1.000 51 R CA -0.839 55.193 56.100 -0.113 0.000 0.906 51 R CB 1.642 31.855 30.300 -0.146 0.000 1.227 51 R HN 0.448 nan 8.270 nan 0.000 0.468 52 L N 1.178 122.415 121.223 0.024 0.000 2.322 52 L HA 0.561 4.906 4.340 0.009 0.000 0.281 52 L C -0.581 176.371 176.870 0.135 0.000 1.014 52 L CA -0.922 53.960 54.840 0.069 0.000 0.815 52 L CB 2.059 44.172 42.059 0.090 0.000 1.247 52 L HN 0.181 nan 8.230 nan 0.000 0.421 53 V N 5.021 124.983 119.914 0.079 0.000 2.407 53 V HA 0.468 4.593 4.120 0.009 0.000 0.291 53 V C -0.067 176.093 176.094 0.109 0.000 1.018 53 V CA -0.497 61.846 62.300 0.072 0.000 0.842 53 V CB 1.646 33.444 31.823 -0.042 0.000 0.996 53 V HN 0.517 nan 8.190 nan 0.000 0.426 54 L N 3.318 124.658 121.223 0.194 0.000 2.334 54 L HA 0.822 5.167 4.340 0.009 0.000 0.272 54 L C 1.225 178.211 176.870 0.192 0.000 1.020 54 L CA -0.347 54.620 54.840 0.211 0.000 0.812 54 L CB 1.580 43.798 42.059 0.265 0.000 1.264 54 L HN 0.852 nan 8.230 nan 0.000 0.439 55 G N 1.643 110.571 108.800 0.214 0.000 2.136 55 G HA2 -0.225 3.740 3.960 0.009 0.000 0.242 55 G HA3 -0.225 3.740 3.960 0.009 0.000 0.242 55 G C -0.132 174.956 174.900 0.314 0.000 0.989 55 G CA -0.260 44.986 45.100 0.244 0.000 0.682 55 G HN 0.360 nan 8.290 nan 0.000 0.522 56 L N -0.726 120.669 121.223 0.287 0.000 2.439 56 L HA 0.505 4.850 4.340 0.009 0.000 0.261 56 L C 1.530 178.616 176.870 0.360 0.000 1.153 56 L CA -0.577 54.435 54.840 0.288 0.000 0.808 56 L CB 1.148 43.293 42.059 0.144 0.000 1.126 56 L HN 0.335 nan 8.230 nan 0.000 0.460 57 H N 0.025 119.177 119.070 0.136 0.000 2.067 57 H HA 0.142 4.705 4.556 0.011 0.000 0.220 57 H C -0.120 175.376 175.328 0.281 0.000 0.883 57 H CA -0.049 56.049 56.048 0.083 0.000 1.042 57 H CB 1.133 30.755 29.762 -0.233 0.000 1.305 57 H HN 0.560 nan 8.280 nan 0.000 0.430 58 T N 3.342 117.934 114.554 0.064 0.000 2.780 58 T HA 0.093 4.448 4.350 0.009 0.000 0.294 58 T C 1.293 175.991 174.700 -0.003 0.000 0.949 58 T CA -0.377 61.730 62.100 0.012 0.000 1.074 58 T CB 1.803 70.690 68.868 0.031 0.000 0.910 58 T HN 0.095 nan 8.240 nan 0.000 0.501 59 L N 2.196 123.368 121.223 -0.085 0.000 2.127 59 L HA -0.036 4.309 4.340 0.009 0.000 0.211 59 L C 1.321 178.107 176.870 -0.140 0.000 1.089 59 L CA 1.681 56.360 54.840 -0.268 0.000 0.757 59 L CB -0.536 41.343 42.059 -0.300 0.000 0.899 59 L HN 0.583 nan 8.230 nan 0.000 0.434 60 D N -0.294 120.066 120.400 -0.067 0.000 2.977 60 D HA 0.137 4.782 4.640 0.009 0.000 0.241 60 D C 0.158 176.446 176.300 -0.019 0.000 1.206 60 D CA 0.193 54.170 54.000 -0.038 0.000 0.902 60 D CB -0.227 40.563 40.800 -0.017 0.000 1.131 60 D HN 0.325 nan 8.370 nan 0.000 0.447 61 S N -2.078 113.606 115.700 -0.027 0.000 2.579 61 S HA 0.553 5.028 4.470 0.009 0.000 0.272 61 S C -2.058 172.534 174.600 -0.013 0.000 1.141 61 S CA -1.149 57.051 58.200 -0.001 0.000 0.843 61 S CB 1.947 65.169 63.200 0.038 0.000 1.122 61 S HN -0.247 nan 8.310 nan 0.000 0.468 62 P HA 0.128 nan 4.420 nan 0.000 0.213 62 P C 1.137 178.429 177.300 -0.015 0.000 1.170 62 P CA 2.026 65.116 63.100 -0.016 0.000 0.902 62 P CB -0.873 30.820 31.700 -0.011 0.000 0.789 63 G N -0.565 108.245 108.800 0.017 0.000 2.791 63 G HA2 -0.238 3.727 3.960 0.009 0.000 0.256 63 G HA3 -0.238 3.727 3.960 0.009 0.000 0.256 63 G C -0.751 174.152 174.900 0.005 0.000 1.380 63 G CA -0.240 44.884 45.100 0.039 0.000 0.904 63 G HN 0.516 nan 8.290 nan 0.000 0.563 64 L N 0.762 122.001 121.223 0.026 0.000 2.257 64 L HA 0.659 5.004 4.340 0.009 0.000 0.290 64 L C 0.702 177.497 176.870 -0.125 0.000 1.044 64 L CA -0.076 54.733 54.840 -0.052 0.000 0.810 64 L CB 1.170 43.246 42.059 0.030 0.000 1.193 64 L HN 0.720 nan 8.230 nan 0.000 0.425 65 T N 5.124 119.509 114.554 -0.282 0.000 2.829 65 T HA 0.571 4.926 4.350 0.009 0.000 0.282 65 T C -0.683 173.726 174.700 -0.486 0.000 0.990 65 T CA -0.019 61.947 62.100 -0.223 0.000 1.028 65 T CB 0.601 69.401 68.868 -0.112 0.000 0.951 65 T HN 0.241 nan 8.240 nan 0.000 0.460 66 F N 1.005 120.976 119.950 0.035 0.000 2.520 66 F HA 0.446 4.978 4.527 0.008 0.000 0.322 66 F C 0.652 176.497 175.800 0.074 0.000 1.103 66 F CA -1.098 56.942 58.000 0.067 0.000 0.926 66 F CB 1.342 40.350 39.000 0.015 0.000 1.154 66 F HN 0.531 nan 8.300 nan 0.000 0.453 67 H N 1.909 121.041 119.070 0.105 0.000 2.603 67 H HA 0.512 5.073 4.556 0.008 0.000 0.370 67 H C -0.326 175.027 175.328 0.042 0.000 1.225 67 H CA -0.171 55.905 56.048 0.045 0.000 1.410 67 H CB 0.693 30.461 29.762 0.011 0.000 1.495 67 H HN 0.396 nan 8.280 nan 0.000 0.602 68 I N 1.428 122.052 120.570 0.089 0.000 2.378 68 I HA 0.176 4.351 4.170 0.009 0.000 0.291 68 I C 0.944 177.055 176.117 -0.009 0.000 0.992 68 I CA -0.438 60.864 61.300 0.003 0.000 1.154 68 I CB 1.690 39.675 38.000 -0.024 0.000 1.315 68 I HN 0.530 nan 8.210 nan 0.000 0.448 69 K N 4.371 124.728 120.400 -0.073 0.000 2.242 69 K HA 0.405 4.730 4.320 0.009 0.000 0.200 69 K C 0.363 176.923 176.600 -0.066 0.000 1.050 69 K CA 0.388 56.632 56.287 -0.070 0.000 0.981 69 K CB 0.519 32.947 32.500 -0.120 0.000 0.795 69 K HN 0.694 nan 8.250 nan 0.000 0.477 70 A N 0.577 123.337 122.820 -0.100 0.000 2.604 70 A HA 0.690 5.015 4.320 0.009 0.000 0.295 70 A C -1.824 175.758 177.584 -0.004 0.000 1.067 70 A CA -0.668 51.348 52.037 -0.035 0.000 0.683 70 A CB 1.778 20.774 19.000 -0.008 0.000 1.281 70 A HN 0.073 nan 8.150 nan 0.000 0.407 71 A N 1.973 124.825 122.820 0.054 0.000 2.363 71 A HA 0.647 4.972 4.320 0.009 0.000 0.296 71 A C -0.899 176.761 177.584 0.127 0.000 1.237 71 A CA -0.283 51.802 52.037 0.080 0.000 0.773 71 A CB 0.283 19.307 19.000 0.040 0.000 1.153 71 A HN 0.680 nan 8.150 nan 0.000 0.473 72 I N 3.048 123.735 120.570 0.196 0.000 2.388 72 I HA 0.189 4.364 4.170 0.009 0.000 0.281 72 I C 0.230 176.528 176.117 0.303 0.000 1.046 72 I CA -0.008 61.431 61.300 0.232 0.000 1.187 72 I CB 0.644 38.776 38.000 0.220 0.000 1.351 72 I HN 0.713 nan 8.210 nan 0.000 0.472 73 Q N 3.979 123.899 119.800 0.201 0.000 2.337 73 Q HA 0.068 4.413 4.340 0.009 0.000 0.270 73 Q C 0.513 176.603 176.000 0.150 0.000 1.002 73 Q CA -0.154 55.725 55.803 0.128 0.000 0.888 73 Q CB 1.035 29.787 28.738 0.024 0.000 1.222 73 Q HN 0.413 nan 8.270 nan 0.000 0.400 74 H N 4.892 123.866 119.070 -0.159 0.000 3.173 74 H HA -0.062 4.499 4.556 0.008 0.000 0.311 74 H C -1.536 173.644 175.328 -0.246 0.000 0.972 74 H CA -0.676 54.979 56.048 -0.655 0.000 1.384 74 H CB 0.869 30.165 29.762 -0.777 0.000 1.349 74 H HN 0.488 nan 8.280 nan 0.000 0.582 75 P HA -0.149 nan 4.420 nan 0.000 0.220 75 P C 0.378 177.617 177.300 -0.102 0.000 1.144 75 P CA 1.491 64.414 63.100 -0.294 0.000 0.800 75 P CB 0.145 31.637 31.700 -0.346 0.000 0.772 76 R N -2.008 118.528 120.500 0.060 0.000 2.652 76 R HA 0.145 4.490 4.340 0.009 0.000 0.372 76 R C 0.056 176.475 176.300 0.197 0.000 1.104 76 R CA -0.759 55.438 56.100 0.162 0.000 1.072 76 R CB -0.298 30.100 30.300 0.163 0.000 1.367 76 R HN 0.095 nan 8.270 nan 0.000 0.577 77 Y N 2.502 122.851 120.300 0.081 0.000 2.717 77 Y HA -0.062 4.494 4.550 0.009 0.000 0.330 77 Y C -0.430 175.476 175.900 0.011 0.000 1.217 77 Y CA 0.021 58.136 58.100 0.024 0.000 1.506 77 Y CB 0.454 38.925 38.460 0.017 0.000 1.268 77 Y HN -0.226 nan 8.280 nan 0.000 0.561 78 K N 8.770 128.870 120.400 -0.500 0.000 2.413 78 K HA 0.401 4.726 4.320 0.009 0.000 0.257 78 K C -2.702 173.415 176.600 -0.805 0.000 0.946 78 K CA -2.238 53.723 56.287 -0.543 0.000 0.823 78 K CB 1.669 34.024 32.500 -0.241 0.000 1.109 78 K HN 0.429 nan 8.250 nan 0.000 0.427 79 P HA 0.037 nan 4.420 nan 0.000 0.272 79 P C 0.145 177.300 177.300 -0.242 0.000 1.254 79 P CA -0.617 62.187 63.100 -0.494 0.000 0.795 79 P CB 0.509 32.056 31.700 -0.254 0.000 1.022 80 V N 3.056 122.893 119.914 -0.129 0.000 2.843 80 V HA -0.083 4.042 4.120 0.009 0.000 0.305 80 V C -0.646 175.380 176.094 -0.113 0.000 1.120 80 V CA 0.131 62.354 62.300 -0.129 0.000 1.254 80 V CB -0.124 31.643 31.823 -0.093 0.000 0.901 80 V HN 0.733 nan 8.190 nan 0.000 0.503 81 P HA -0.009 nan 4.420 nan 0.000 0.225 81 P C 1.210 178.409 177.300 -0.167 0.000 1.156 81 P CA 1.195 64.221 63.100 -0.123 0.000 0.787 81 P CB 0.243 31.895 31.700 -0.080 0.000 0.802 82 A N 1.130 123.855 122.820 -0.158 0.000 1.858 82 A HA -0.069 4.257 4.320 0.009 0.000 0.216 82 A C 1.388 178.846 177.584 -0.210 0.000 1.190 82 A CA 0.834 52.773 52.037 -0.164 0.000 0.617 82 A CB -1.318 17.600 19.000 -0.137 0.000 0.827 82 A HN 0.190 nan 8.150 nan 0.000 0.443 83 L N -0.416 120.687 121.223 -0.200 0.000 3.795 83 L HA -0.199 4.146 4.340 0.009 0.000 0.489 83 L C -0.385 176.462 176.870 -0.038 0.000 1.259 83 L CA 0.094 54.860 54.840 -0.124 0.000 0.765 83 L CB -1.196 40.710 42.059 -0.255 0.000 1.519 83 L HN 0.612 nan 8.230 nan 0.000 0.842 84 E N 0.712 120.890 120.200 -0.037 0.000 2.204 84 E HA 0.312 4.667 4.350 0.009 0.000 0.276 84 E C 0.501 177.145 176.600 0.074 0.000 0.974 84 E CA -0.586 55.818 56.400 0.007 0.000 0.815 84 E CB 0.798 30.477 29.700 -0.034 0.000 1.119 84 E HN 0.437 nan 8.360 nan 0.000 0.393 85 N N 2.009 120.724 118.700 0.026 0.000 2.714 85 N HA -0.242 4.503 4.740 0.009 0.000 0.253 85 N C -0.741 174.728 175.510 -0.068 0.000 1.024 85 N CA 0.112 53.084 53.050 -0.131 0.000 0.726 85 N CB -0.889 37.454 38.487 -0.240 0.000 0.908 85 N HN 0.327 nan 8.380 nan 0.000 0.542 86 N N 1.282 119.970 118.700 -0.020 0.000 3.245 86 N HA 0.307 5.052 4.740 0.009 0.000 0.296 86 N C -1.219 174.198 175.510 -0.156 0.000 1.254 86 N CA 0.138 53.206 53.050 0.030 0.000 1.190 86 N CB 0.151 38.768 38.487 0.216 0.000 1.460 86 N HN 0.366 nan 8.380 nan 0.000 0.538 87 L N 0.415 121.496 121.223 -0.238 0.000 2.434 87 L HA 0.838 5.183 4.340 0.009 0.000 0.260 87 L C -0.874 175.968 176.870 -0.046 0.000 0.983 87 L CA -1.109 53.635 54.840 -0.160 0.000 0.820 87 L CB 2.088 44.019 42.059 -0.213 0.000 1.361 87 L HN 0.213 nan 8.230 nan 0.000 0.410 88 A N 2.846 125.701 122.820 0.060 0.000 2.486 88 A HA 0.836 5.161 4.320 0.009 0.000 0.300 88 A C -1.559 176.137 177.584 0.185 0.000 1.048 88 A CA -0.421 51.704 52.037 0.146 0.000 0.696 88 A CB 1.700 20.695 19.000 -0.009 0.000 1.278 88 A HN 0.602 nan 8.150 nan 0.000 0.405 89 L N 2.161 123.514 121.223 0.217 0.000 2.307 89 L HA 0.552 4.897 4.340 0.009 0.000 0.284 89 L C -0.892 176.169 176.870 0.318 0.000 1.023 89 L CA -0.396 54.556 54.840 0.186 0.000 0.810 89 L CB 1.478 43.477 42.059 -0.102 0.000 1.231 89 L HN 0.605 nan 8.230 nan 0.000 0.423 90 L N 3.810 125.196 121.223 0.272 0.000 2.313 90 L HA 0.461 4.806 4.340 0.009 0.000 0.283 90 L C -0.279 176.510 176.870 -0.134 0.000 1.013 90 L CA -0.455 54.435 54.840 0.083 0.000 0.816 90 L CB 1.720 43.790 42.059 0.018 0.000 1.236 90 L HN 0.599 nan 8.230 nan 0.000 0.419 91 Q N 3.700 123.195 119.800 -0.509 0.000 2.322 91 Q HA 0.450 4.795 4.340 0.009 0.000 0.256 91 Q C -0.852 174.817 176.000 -0.552 0.000 0.960 91 Q CA -0.620 54.525 55.803 -1.097 0.000 0.934 91 Q CB 1.125 29.007 28.738 -1.427 0.000 1.200 91 Q HN 0.561 nan 8.270 nan 0.000 0.435 92 L N 3.049 123.969 121.223 -0.505 0.000 2.467 92 L HA 0.071 4.416 4.340 0.009 0.000 0.270 92 L C 0.759 177.526 176.870 -0.172 0.000 1.205 92 L CA -0.251 54.414 54.840 -0.292 0.000 0.828 92 L CB 0.309 42.070 42.059 -0.498 0.000 1.101 92 L HN 0.738 nan 8.230 nan 0.000 0.479 93 D N 1.258 121.682 120.400 0.039 0.000 3.134 93 D HA 0.368 5.013 4.640 0.009 0.000 0.248 93 D C 0.146 176.526 176.300 0.133 0.000 1.273 93 D CA -0.088 53.944 54.000 0.053 0.000 0.904 93 D CB 0.368 41.205 40.800 0.061 0.000 1.089 93 D HN 0.645 nan 8.370 nan 0.000 0.478 94 G N -0.479 108.382 108.800 0.101 0.000 2.317 94 G HA2 0.328 4.293 3.960 0.009 0.000 0.293 94 G HA3 0.328 4.293 3.960 0.009 0.000 0.293 94 G C -1.914 173.017 174.900 0.051 0.000 1.287 94 G CA -1.045 44.160 45.100 0.175 0.000 0.850 94 G HN 0.272 nan 8.290 nan 0.000 0.515 95 K N 0.052 120.509 120.400 0.094 0.000 2.507 95 K HA 0.598 4.923 4.320 0.009 0.000 0.251 95 K C -0.795 175.829 176.600 0.041 0.000 0.943 95 K CA -0.644 55.648 56.287 0.009 0.000 0.794 95 K CB 2.370 34.885 32.500 0.025 0.000 1.188 95 K HN 0.408 nan 8.250 nan 0.000 0.428 96 V N 4.264 124.153 119.914 -0.041 0.000 2.521 96 V HA 0.076 4.201 4.120 0.009 0.000 0.286 96 V C 0.212 176.323 176.094 0.027 0.000 1.034 96 V CA -0.091 62.221 62.300 0.020 0.000 1.045 96 V CB 0.809 32.611 31.823 -0.036 0.000 0.974 96 V HN 0.670 nan 8.190 nan 0.000 0.480 97 K N 7.446 127.881 120.400 0.058 0.000 2.267 97 K HA 0.382 4.707 4.320 0.009 0.000 0.282 97 K C -2.508 174.112 176.600 0.034 0.000 1.078 97 K CA -1.535 54.773 56.287 0.035 0.000 0.903 97 K CB 0.857 33.380 32.500 0.038 0.000 1.111 97 K HN 0.398 nan 8.250 nan 0.000 0.475 98 P HA -0.007 nan 4.420 nan 0.000 0.267 98 P C -0.881 176.433 177.300 0.023 0.000 1.209 98 P CA -0.087 63.027 63.100 0.024 0.000 0.763 98 P CB 1.247 32.956 31.700 0.014 0.000 0.816 99 S N 3.115 118.831 115.700 0.027 0.000 2.993 99 S HA 0.488 4.963 4.470 0.009 0.000 0.281 99 S C 0.932 175.539 174.600 0.012 0.000 1.033 99 S CA -0.664 57.545 58.200 0.014 0.000 0.950 99 S CB 1.002 64.207 63.200 0.008 0.000 1.349 99 S HN 0.087 nan 8.310 nan 0.000 0.652 100 R N 0.825 121.321 120.500 -0.006 0.000 2.246 100 R HA 0.213 4.558 4.340 0.009 0.000 0.199 100 R C 1.919 178.214 176.300 -0.008 0.000 0.984 100 R CA 1.341 57.435 56.100 -0.010 0.000 1.015 100 R CB -0.579 29.703 30.300 -0.029 0.000 0.930 100 R HN 0.868 nan 8.270 nan 0.000 0.475 101 T N -3.072 111.470 114.554 -0.020 0.000 3.010 101 T HA 0.384 4.739 4.350 0.009 0.000 0.257 101 T C 0.478 175.228 174.700 0.083 0.000 1.020 101 T CA -0.119 61.989 62.100 0.012 0.000 0.938 101 T CB 0.311 69.097 68.868 -0.138 0.000 1.049 101 T HN -0.042 nan 8.240 nan 0.000 0.522 102 I N 1.405 122.015 120.570 0.067 0.000 2.529 102 I HA 0.562 4.737 4.170 0.009 0.000 0.284 102 I C -0.781 175.382 176.117 0.077 0.000 1.088 102 I CA -0.947 60.407 61.300 0.089 0.000 1.062 102 I CB 2.022 40.088 38.000 0.109 0.000 1.218 102 I HN 0.113 nan 8.210 nan 0.000 0.442 103 R N 6.934 127.490 120.500 0.093 0.000 2.629 103 R HA 0.577 4.922 4.340 0.009 0.000 0.266 103 R C -3.182 173.194 176.300 0.126 0.000 1.051 103 R CA -1.375 54.778 56.100 0.088 0.000 0.895 103 R CB 3.052 33.400 30.300 0.080 0.000 1.246 103 R HN 0.135 nan 8.270 nan 0.000 0.459 104 P HA 0.107 nan 4.420 nan 0.000 0.274 104 P C -1.101 176.258 177.300 0.097 0.000 1.231 104 P CA -0.569 62.590 63.100 0.099 0.000 0.790 104 P CB 0.538 32.265 31.700 0.045 0.000 0.951 105 L N 2.473 123.735 121.223 0.064 0.000 2.276 105 L HA 0.560 4.906 4.340 0.009 0.000 0.286 105 L C 0.015 176.852 176.870 -0.055 0.000 1.061 105 L CA -0.736 54.064 54.840 -0.066 0.000 0.807 105 L CB 0.183 42.026 42.059 -0.359 0.000 1.177 105 L HN 0.432 nan 8.230 nan 0.000 0.429 106 A N 5.738 128.530 122.820 -0.047 0.000 2.531 106 A HA 0.292 4.617 4.320 0.009 0.000 0.236 106 A C 0.042 177.601 177.584 -0.043 0.000 1.062 106 A CA -0.169 51.849 52.037 -0.032 0.000 0.760 106 A CB -0.316 18.669 19.000 -0.025 0.000 0.995 106 A HN 0.792 nan 8.150 nan 0.000 0.501 107 L N 3.377 124.587 121.223 -0.023 0.000 2.452 107 L HA 0.297 4.642 4.340 0.009 0.000 0.267 107 L C -1.486 175.374 176.870 -0.015 0.000 1.188 107 L CA -1.515 53.315 54.840 -0.016 0.000 0.821 107 L CB 0.182 42.238 42.059 -0.005 0.000 1.102 107 L HN 0.596 nan 8.230 nan 0.000 0.470 108 P HA 0.076 nan 4.420 nan 0.000 0.276 108 P C -0.468 176.831 177.300 -0.002 0.000 1.252 108 P CA -0.503 62.592 63.100 -0.008 0.000 0.802 108 P CB 1.161 32.858 31.700 -0.004 0.000 1.035 109 S N 0.706 116.404 115.700 -0.004 0.000 2.549 109 S HA -0.074 4.401 4.470 0.009 0.000 0.278 109 S C 1.339 175.939 174.600 0.000 0.000 1.344 109 S CA 0.185 58.383 58.200 -0.003 0.000 1.025 109 S CB 0.039 63.236 63.200 -0.005 0.000 0.851 109 S HN 0.549 nan 8.310 nan 0.000 0.530 110 K N 2.258 122.658 120.400 -0.000 0.000 2.504 110 K HA 0.030 4.355 4.320 0.009 0.000 0.195 110 K C 1.380 177.974 176.600 -0.011 0.000 1.036 110 K CA 0.726 57.011 56.287 -0.002 0.000 0.984 110 K CB -0.111 32.388 32.500 -0.002 0.000 0.788 110 K HN 0.574 nan 8.250 nan 0.000 0.488 111 R N 1.261 121.755 120.500 -0.010 0.000 2.359 111 R HA 0.081 4.427 4.340 0.009 0.000 0.231 111 R C 0.158 176.451 176.300 -0.011 0.000 0.913 111 R CA -0.205 55.888 56.100 -0.012 0.000 1.075 111 R CB 0.365 30.659 30.300 -0.011 0.000 1.087 111 R HN 0.296 nan 8.270 nan 0.000 0.515 112 Q N 1.436 121.231 119.800 -0.009 0.000 2.274 112 Q HA 0.077 4.422 4.340 0.009 0.000 0.280 112 Q C -0.988 175.006 176.000 -0.009 0.000 1.047 112 Q CA 0.304 56.102 55.803 -0.007 0.000 0.907 112 Q CB 0.914 29.649 28.738 -0.004 0.000 1.171 112 Q HN -0.052 nan 8.270 nan 0.000 0.381 113 V N 5.307 125.215 119.914 -0.009 0.000 2.417 113 V HA 0.189 4.314 4.120 0.009 0.000 0.291 113 V C -0.349 175.740 176.094 -0.008 0.000 1.024 113 V CA -0.627 61.667 62.300 -0.010 0.000 0.861 113 V CB 1.952 33.769 31.823 -0.011 0.000 0.985 113 V HN 0.657 nan 8.190 nan 0.000 0.436 114 V N 6.003 125.913 119.914 -0.007 0.000 2.222 114 V HA 0.393 4.518 4.120 0.009 0.000 0.253 114 V C 0.921 177.010 176.094 -0.009 0.000 1.210 114 V CA -0.467 61.829 62.300 -0.007 0.000 1.079 114 V CB 0.250 32.071 31.823 -0.005 0.000 1.265 114 V HN 0.922 nan 8.190 nan 0.000 0.494 115 A N 3.704 126.519 122.820 -0.009 0.000 2.520 115 A HA 0.596 4.921 4.320 0.009 0.000 0.235 115 A C 1.048 178.625 177.584 -0.011 0.000 1.065 115 A CA 0.369 52.400 52.037 -0.010 0.000 0.764 115 A CB 0.213 19.207 19.000 -0.010 0.000 1.002 115 A HN 1.258 nan 8.150 nan 0.000 0.502 116 A N 0.872 123.685 122.820 -0.013 0.000 2.531 116 A HA 0.473 4.798 4.320 0.009 0.000 0.236 116 A C 1.677 179.252 177.584 -0.014 0.000 1.062 116 A CA 0.921 52.950 52.037 -0.015 0.000 0.760 116 A CB -0.663 18.326 19.000 -0.018 0.000 0.995 116 A HN 2.783 nan 8.150 nan 0.000 0.501 117 G N 1.448 110.240 108.800 -0.014 0.000 2.217 117 G HA2 -0.211 3.754 3.960 0.009 0.000 0.246 117 G HA3 -0.211 3.754 3.960 0.009 0.000 0.246 117 G C 0.492 175.386 174.900 -0.011 0.000 0.990 117 G CA 0.408 45.500 45.100 -0.013 0.000 0.627 117 G HN 1.274 nan 8.290 nan 0.000 0.522 118 T N 3.470 118.018 114.554 -0.010 0.000 2.867 118 T HA 0.403 4.758 4.350 0.009 0.000 0.297 118 T C 0.655 175.350 174.700 -0.009 0.000 0.989 118 T CA 0.046 62.141 62.100 -0.009 0.000 1.159 118 T CB 0.631 69.493 68.868 -0.009 0.000 0.928 118 T HN 0.281 nan 8.240 nan 0.000 0.538 119 R N 2.470 122.966 120.500 -0.008 0.000 2.265 119 R HA 0.477 4.822 4.340 0.009 0.000 0.314 119 R C -0.418 175.878 176.300 -0.006 0.000 1.053 119 R CA -0.289 55.806 56.100 -0.007 0.000 0.931 119 R CB 0.228 30.524 30.300 -0.006 0.000 1.024 119 R HN 0.635 nan 8.270 nan 0.000 0.457 120 c N 0.376 118.973 118.600 -0.006 0.000 3.161 120 c HA 0.759 5.334 4.570 0.009 0.000 0.330 120 c C 0.146 174.235 174.090 -0.002 0.000 1.396 120 c CA -0.665 55.661 56.329 -0.004 0.000 1.536 120 c CB 2.133 44.639 42.510 -0.006 0.000 1.978 120 c HN 0.950 nan 8.230 nan 0.000 0.454 121 S N 0.004 115.706 115.700 0.003 0.000 2.607 121 S HA 0.922 5.397 4.470 0.009 0.000 0.273 121 S C -1.097 173.510 174.600 0.011 0.000 1.148 121 S CA -0.647 57.555 58.200 0.004 0.000 0.833 121 S CB 1.535 64.738 63.200 0.006 0.000 1.130 121 S HN 0.943 nan 8.310 nan 0.000 0.470 122 M N 0.282 119.884 119.600 0.003 0.000 2.631 122 M HA 0.999 5.484 4.480 0.009 0.000 0.288 122 M C -0.926 175.362 176.300 -0.021 0.000 1.260 122 M CA -0.836 54.470 55.300 0.010 0.000 0.842 122 M CB 1.647 34.252 32.600 0.010 0.000 1.743 122 M HN 1.058 nan 8.290 nan 0.000 0.461 123 A N 0.149 122.950 122.820 -0.032 0.000 2.401 123 A HA 1.069 5.394 4.320 0.009 0.000 0.310 123 A C -0.361 177.129 177.584 -0.156 0.000 1.075 123 A CA -0.142 51.817 52.037 -0.130 0.000 0.746 123 A CB 1.483 20.373 19.000 -0.183 0.000 1.277 123 A HN 1.612 nan 8.150 nan 0.000 0.425 124 G N -0.734 107.903 108.800 -0.272 0.000 2.506 124 G HA2 0.448 4.413 3.960 0.009 0.000 0.292 124 G HA3 0.448 4.413 3.960 0.009 0.000 0.292 124 G C -0.827 173.867 174.900 -0.344 0.000 1.425 124 G CA -0.435 44.522 45.100 -0.239 0.000 0.788 124 G HN 0.685 nan 8.290 nan 0.000 0.490 125 W N 0.979 122.155 121.300 -0.207 0.000 3.123 125 W HA 0.345 5.011 4.660 0.010 0.000 0.383 125 W C 1.140 177.499 176.519 -0.266 0.000 1.102 125 W CA -0.171 56.976 57.345 -0.330 0.000 1.865 125 W CB 0.876 29.960 29.460 -0.627 0.000 1.111 125 W HN 0.795 nan 8.180 nan 0.000 0.621 126 G N 1.055 109.883 108.800 0.048 0.000 2.716 126 G HA2 0.202 4.167 3.960 0.009 0.000 0.251 126 G HA3 0.202 4.167 3.960 0.009 0.000 0.251 126 G C -0.249 174.683 174.900 0.053 0.000 1.224 126 G CA -0.544 44.611 45.100 0.090 0.000 0.891 126 G HN -0.147 nan 8.290 nan 0.000 0.561 127 L N -0.176 121.090 121.223 0.072 0.000 2.573 127 L HA 0.049 4.394 4.340 0.009 0.000 0.290 127 L C 2.168 179.044 176.870 0.010 0.000 1.247 127 L CA 1.384 56.260 54.840 0.059 0.000 0.876 127 L CB 0.824 42.928 42.059 0.075 0.000 1.123 127 L HN 0.745 nan 8.230 nan 0.000 0.505 128 T N -1.729 112.820 114.554 -0.009 0.000 3.069 128 T HA 0.286 4.641 4.350 0.009 0.000 0.252 128 T C 0.250 174.715 174.700 -0.392 0.000 1.053 128 T CA -0.001 62.001 62.100 -0.165 0.000 0.964 128 T CB -0.224 68.543 68.868 -0.168 0.000 1.005 128 T HN 0.621 nan 8.240 nan 0.000 0.532 129 H N -0.314 118.769 119.070 0.022 0.000 3.037 129 H HA 0.554 5.116 4.556 0.009 0.000 0.355 129 H C -1.104 174.240 175.328 0.026 0.000 1.263 129 H CA -1.116 54.944 56.048 0.021 0.000 1.129 129 H CB 1.206 30.977 29.762 0.016 0.000 1.861 129 H HN -0.029 nan 8.280 nan 0.000 0.546 130 Q N 0.868 120.766 119.800 0.164 0.000 2.247 130 Q HA 0.273 4.618 4.340 0.009 0.000 0.288 130 Q C 0.983 177.038 176.000 0.092 0.000 1.079 130 Q CA 1.492 57.356 55.803 0.101 0.000 0.932 130 Q CB -0.110 28.674 28.738 0.078 0.000 1.133 130 Q HN 0.952 nan 8.270 nan 0.000 0.377 131 G N 2.726 111.572 108.800 0.077 0.000 2.179 131 G HA2 -0.247 3.718 3.960 0.009 0.000 0.257 131 G HA3 -0.247 3.718 3.960 0.009 0.000 0.257 131 G C 0.376 175.313 174.900 0.062 0.000 1.010 131 G CA 0.336 45.473 45.100 0.061 0.000 0.736 131 G HN 0.969 nan 8.290 nan 0.000 0.513 132 G N -0.999 107.854 108.800 0.088 0.000 3.075 132 G HA2 0.714 4.679 3.960 0.009 0.000 0.156 132 G HA3 0.714 4.679 3.960 0.009 0.000 0.156 132 G C 0.156 175.106 174.900 0.083 0.000 1.403 132 G CA -0.530 44.625 45.100 0.092 0.000 1.033 132 G HN 0.512 nan 8.290 nan 0.000 0.589 133 R N -1.411 119.147 120.500 0.095 0.000 2.854 133 R HA 0.501 4.846 4.340 0.009 0.000 0.271 133 R C -0.537 175.809 176.300 0.076 0.000 0.994 133 R CA -0.790 55.356 56.100 0.076 0.000 0.945 133 R CB 1.931 32.269 30.300 0.063 0.000 1.194 133 R HN 0.281 nan 8.270 nan 0.000 0.476 134 L N 0.960 122.225 121.223 0.069 0.000 2.529 134 L HA -0.009 4.336 4.340 0.009 0.000 0.287 134 L C 0.797 177.697 176.870 0.050 0.000 1.241 134 L CA 0.464 55.342 54.840 0.063 0.000 0.857 134 L CB 0.538 42.633 42.059 0.060 0.000 1.113 134 L HN 0.561 nan 8.230 nan 0.000 0.504 135 S N 1.823 117.549 115.700 0.044 0.000 2.562 135 S HA 0.080 4.555 4.470 0.009 0.000 0.281 135 S C 1.294 175.934 174.600 0.068 0.000 1.333 135 S CA -0.803 57.418 58.200 0.036 0.000 1.052 135 S CB 0.614 63.812 63.200 -0.003 0.000 0.884 135 S HN 0.630 nan 8.310 nan 0.000 0.506 136 R N 2.751 123.275 120.500 0.040 0.000 2.193 136 R HA 0.063 4.408 4.340 0.009 0.000 0.213 136 R C 0.743 177.068 176.300 0.041 0.000 1.055 136 R CA 0.752 56.872 56.100 0.032 0.000 0.995 136 R CB -1.791 28.515 30.300 0.010 0.000 0.893 136 R HN 0.508 nan 8.270 nan 0.000 0.459 137 V N -1.509 118.403 119.914 -0.003 0.000 2.823 137 V HA 0.434 4.559 4.120 0.009 0.000 0.312 137 V C -0.117 175.789 176.094 -0.313 0.000 1.072 137 V CA -1.911 60.264 62.300 -0.208 0.000 0.937 137 V CB 1.889 33.518 31.823 -0.322 0.000 1.013 137 V HN -0.031 nan 8.190 nan 0.000 0.430 138 L N 3.579 124.431 121.223 -0.618 0.000 2.540 138 L HA 0.373 4.719 4.340 0.009 0.000 0.276 138 L C 0.401 176.961 176.870 -0.516 0.000 1.212 138 L CA 1.109 55.338 54.840 -1.019 0.000 0.893 138 L CB -0.265 41.265 42.059 -0.882 0.000 1.138 138 L HN 0.858 nan 8.230 nan 0.000 0.491 139 R N 3.543 123.755 120.500 -0.480 0.000 2.919 139 R HA 0.681 5.026 4.340 0.009 0.000 0.260 139 R C -1.095 175.074 176.300 -0.218 0.000 1.067 139 R CA -0.890 55.056 56.100 -0.257 0.000 1.003 139 R CB 1.781 31.969 30.300 -0.186 0.000 1.192 139 R HN 0.765 nan 8.270 nan 0.000 0.488 140 E N 0.939 121.058 120.200 -0.135 0.000 2.383 140 E HA 0.558 4.913 4.350 0.009 0.000 0.275 140 E C -1.647 174.913 176.600 -0.067 0.000 0.918 140 E CA -1.014 55.328 56.400 -0.097 0.000 0.764 140 E CB 2.151 31.804 29.700 -0.078 0.000 1.252 140 E HN 0.243 nan 8.360 nan 0.000 0.449 141 L N 1.297 122.491 121.223 -0.048 0.000 2.431 141 L HA 0.500 4.846 4.340 0.009 0.000 0.266 141 L C -1.705 175.151 176.870 -0.023 0.000 0.978 141 L CA -0.440 54.380 54.840 -0.035 0.000 0.822 141 L CB 2.045 44.084 42.059 -0.033 0.000 1.310 141 L HN 0.532 nan 8.230 nan 0.000 0.409 142 D N 4.638 125.027 120.400 -0.018 0.000 2.350 142 D HA 0.576 5.221 4.640 0.009 0.000 0.249 142 D C -0.658 175.636 176.300 -0.011 0.000 1.119 142 D CA 0.557 54.549 54.000 -0.012 0.000 0.886 142 D CB 1.296 42.090 40.800 -0.011 0.000 1.195 142 D HN 0.489 nan 8.370 nan 0.000 0.437 143 L N 1.341 122.559 121.223 -0.008 0.000 2.409 143 L HA 0.371 4.716 4.340 0.009 0.000 0.262 143 L C -0.253 176.613 176.870 -0.007 0.000 0.992 143 L CA -0.894 53.941 54.840 -0.007 0.000 0.817 143 L CB 2.325 44.380 42.059 -0.006 0.000 1.350 143 L HN 0.292 nan 8.230 nan 0.000 0.411 144 Q N 1.698 121.493 119.800 -0.007 0.000 2.345 144 Q HA 0.619 4.964 4.340 0.009 0.000 0.268 144 Q C -1.481 174.513 176.000 -0.009 0.000 1.054 144 Q CA -0.819 54.979 55.803 -0.009 0.000 0.835 144 Q CB 2.430 31.162 28.738 -0.010 0.000 1.339 144 Q HN 0.419 nan 8.270 nan 0.000 0.447 145 V N 4.433 124.341 119.914 -0.011 0.000 2.508 145 V HA 0.144 4.269 4.120 0.009 0.000 0.281 145 V C 0.474 176.559 176.094 -0.016 0.000 1.041 145 V CA -0.167 62.125 62.300 -0.012 0.000 1.016 145 V CB 0.122 31.937 31.823 -0.013 0.000 0.984 145 V HN 0.705 nan 8.190 nan 0.000 0.478 146 L N 3.006 124.219 121.223 -0.017 0.000 2.454 146 L HA 0.439 4.784 4.340 0.009 0.000 0.256 146 L C 0.351 177.203 176.870 -0.030 0.000 1.136 146 L CA -0.619 54.203 54.840 -0.029 0.000 0.804 146 L CB 0.766 42.803 42.059 -0.037 0.000 1.181 146 L HN 0.608 nan 8.230 nan 0.000 0.469 147 D N -0.482 119.891 120.400 -0.044 0.000 2.348 147 D HA 0.047 4.692 4.640 0.009 0.000 0.253 147 D C 0.860 177.142 176.300 -0.030 0.000 1.161 147 D CA 0.007 53.986 54.000 -0.035 0.000 0.876 147 D CB 1.442 42.217 40.800 -0.042 0.000 1.160 147 D HN 0.456 nan 8.370 nan 0.000 0.459 148 T N 3.360 117.908 114.554 -0.009 0.000 2.684 148 T HA -0.185 4.170 4.350 0.009 0.000 0.267 148 T C 1.811 176.522 174.700 0.018 0.000 1.036 148 T CA 1.149 63.256 62.100 0.012 0.000 1.148 148 T CB -0.139 68.737 68.868 0.014 0.000 0.863 148 T HN 0.440 nan 8.240 nan 0.000 0.436 149 R N 0.208 120.711 120.500 0.005 0.000 2.083 149 R HA -0.101 4.245 4.340 0.009 0.000 0.237 149 R C 2.359 178.655 176.300 -0.006 0.000 1.137 149 R CA 1.499 57.604 56.100 0.009 0.000 0.951 149 R CB -0.199 30.102 30.300 0.003 0.000 0.851 149 R HN 0.263 nan 8.270 nan 0.000 0.434 150 M N -0.311 119.259 119.600 -0.050 0.000 2.117 150 M HA -0.164 4.321 4.480 0.009 0.000 0.262 150 M C 2.455 178.635 176.300 -0.201 0.000 1.065 150 M CA 1.123 56.347 55.300 -0.126 0.000 1.114 150 M CB -1.172 31.329 32.600 -0.165 0.000 1.361 150 M HN 0.289 nan 8.290 nan 0.000 0.408 151 c N 1.008 119.536 118.600 -0.119 0.000 2.422 151 c HA -0.095 4.480 4.570 0.009 0.000 0.286 151 c C 2.201 176.423 174.090 0.219 0.000 1.412 151 c CA 0.778 57.106 56.329 -0.001 0.000 1.786 151 c CB -1.324 41.258 42.510 0.120 0.000 1.835 151 c HN 0.542 nan 8.230 nan 0.000 0.533 152 N N 0.905 119.699 118.700 0.157 0.000 2.280 152 N HA 0.027 4.773 4.740 0.009 0.000 0.192 152 N C 0.335 175.954 175.510 0.181 0.000 1.109 152 N CA 0.051 53.225 53.050 0.206 0.000 0.855 152 N CB -0.412 38.155 38.487 0.134 0.000 0.974 152 N HN 0.624 nan 8.380 nan 0.000 0.482 153 N N 0.921 119.715 118.700 0.157 0.000 2.329 153 N HA -0.096 4.649 4.740 0.009 0.000 0.237 153 N C 1.229 176.865 175.510 0.211 0.000 1.258 153 N CA 0.579 53.727 53.050 0.164 0.000 0.866 153 N CB 0.877 39.456 38.487 0.154 0.000 1.102 153 N HN 0.094 nan 8.380 nan 0.000 0.440 154 S N 3.597 119.384 115.700 0.146 0.000 2.383 154 S HA -0.117 4.358 4.470 0.009 0.000 0.229 154 S C 1.547 176.196 174.600 0.083 0.000 1.030 154 S CA 0.708 58.970 58.200 0.103 0.000 1.002 154 S CB -0.067 63.168 63.200 0.058 0.000 0.829 154 S HN 0.618 nan 8.310 nan 0.000 0.467 155 R N -0.223 120.344 120.500 0.112 0.000 2.275 155 R HA 0.319 4.664 4.340 0.009 0.000 0.199 155 R C 0.674 176.924 176.300 -0.083 0.000 0.989 155 R CA 0.266 56.352 56.100 -0.024 0.000 1.016 155 R CB -0.430 29.845 30.300 -0.042 0.000 0.918 155 R HN 0.474 nan 8.270 nan 0.000 0.473 156 F N -1.488 118.476 119.950 0.023 0.000 2.557 156 F HA 0.097 4.629 4.527 0.008 0.000 0.203 156 F C 1.540 177.239 175.800 -0.168 0.000 1.189 156 F CA -0.029 57.935 58.000 -0.060 0.000 0.935 156 F CB -0.629 38.388 39.000 0.027 0.000 1.191 156 F HN -0.149 nan 8.300 nan 0.000 0.665 157 W N 0.562 122.070 121.300 0.347 0.000 3.388 157 W HA 0.190 4.855 4.660 0.008 0.000 0.324 157 W C 0.083 176.695 176.519 0.156 0.000 1.250 157 W CA 0.079 57.559 57.345 0.226 0.000 1.809 157 W CB -0.334 29.270 29.460 0.240 0.000 1.083 157 W HN 0.266 nan 8.180 nan 0.000 0.685 158 N N 0.267 119.155 118.700 0.314 0.000 2.758 158 N HA -0.191 4.554 4.740 0.009 0.000 0.248 158 N C 0.851 176.466 175.510 0.176 0.000 1.076 158 N CA 1.360 54.532 53.050 0.203 0.000 0.696 158 N CB -1.160 37.436 38.487 0.182 0.000 0.979 158 N HN 0.324 nan 8.380 nan 0.000 0.550 159 G N -1.664 107.241 108.800 0.176 0.000 2.168 159 G HA2 -0.360 3.605 3.960 0.009 0.000 0.263 159 G HA3 -0.360 3.605 3.960 0.009 0.000 0.263 159 G C 0.882 175.854 174.900 0.120 0.000 0.977 159 G CA 1.249 46.423 45.100 0.124 0.000 0.659 159 G HN 1.265 nan 8.290 nan 0.000 0.533 160 S N -0.798 115.004 115.700 0.170 0.000 2.548 160 S HA 0.489 4.964 4.470 0.009 0.000 0.215 160 S C 0.966 175.614 174.600 0.081 0.000 0.976 160 S CA -0.030 58.241 58.200 0.118 0.000 0.908 160 S CB 0.082 63.367 63.200 0.141 0.000 0.781 160 S HN 0.538 nan 8.310 nan 0.000 0.519 161 L N 3.271 124.558 121.223 0.106 0.000 2.276 161 L HA 0.462 4.807 4.340 0.009 0.000 0.286 161 L C 0.743 177.642 176.870 0.049 0.000 1.061 161 L CA -0.656 54.224 54.840 0.068 0.000 0.807 161 L CB 1.379 43.476 42.059 0.063 0.000 1.177 161 L HN 0.292 nan 8.230 nan 0.000 0.429 162 S N 2.743 118.466 115.700 0.037 0.000 2.655 162 S HA 0.382 4.857 4.470 0.009 0.000 0.265 162 S C -1.851 172.760 174.600 0.018 0.000 1.240 162 S CA -1.112 57.102 58.200 0.024 0.000 0.986 162 S CB 0.968 64.180 63.200 0.020 0.000 0.985 162 S HN 0.446 nan 8.310 nan 0.000 0.562 163 P HA 0.135 nan 4.420 nan 0.000 0.230 163 P C 0.598 177.895 177.300 -0.005 0.000 1.158 163 P CA 0.605 63.703 63.100 -0.003 0.000 0.769 163 P CB -0.041 31.650 31.700 -0.014 0.000 0.807 164 S N -1.368 114.337 115.700 0.007 0.000 2.605 164 S HA 0.237 4.712 4.470 0.009 0.000 0.217 164 S C 0.683 175.323 174.600 0.068 0.000 0.958 164 S CA 0.195 58.416 58.200 0.035 0.000 0.919 164 S CB -0.488 62.746 63.200 0.057 0.000 0.780 164 S HN 0.152 nan 8.310 nan 0.000 0.507 165 M N 1.599 121.218 119.600 0.031 0.000 2.364 165 M HA 0.412 4.897 4.480 0.009 0.000 0.334 165 M C -1.164 175.122 176.300 -0.023 0.000 1.107 165 M CA -0.443 54.858 55.300 0.003 0.000 0.988 165 M CB 2.098 34.699 32.600 0.001 0.000 1.673 165 M HN -0.191 nan 8.290 nan 0.000 0.441 166 V N 2.179 122.062 119.914 -0.052 0.000 2.384 166 V HA 0.303 4.428 4.120 0.009 0.000 0.287 166 V C -0.669 175.384 176.094 -0.068 0.000 1.020 166 V CA -0.835 61.439 62.300 -0.043 0.000 0.850 166 V CB 1.575 33.380 31.823 -0.030 0.000 0.987 166 V HN 1.001 nan 8.190 nan 0.000 0.436 167 c N 7.380 125.959 118.600 -0.035 0.000 2.350 167 c HA 0.806 5.381 4.570 0.009 0.000 0.348 167 c C -0.323 173.768 174.090 0.002 0.000 1.260 167 c CA -0.434 55.889 56.329 -0.010 0.000 1.966 167 c CB -0.497 42.038 42.510 0.041 0.000 2.380 167 c HN 0.857 nan 8.230 nan 0.000 0.535 168 L N 5.316 126.549 121.223 0.018 0.000 2.381 168 L HA 0.821 5.166 4.340 0.009 0.000 0.268 168 L C -0.069 176.820 176.870 0.031 0.000 0.997 168 L CA -0.324 54.523 54.840 0.011 0.000 0.818 168 L CB 1.802 43.857 42.059 -0.007 0.000 1.310 168 L HN 0.795 nan 8.230 nan 0.000 0.416 169 A N 1.578 124.407 122.820 0.016 0.000 2.422 169 A HA 0.889 5.214 4.320 0.009 0.000 0.302 169 A C -0.444 177.142 177.584 0.004 0.000 1.041 169 A CA -0.367 51.679 52.037 0.016 0.000 0.708 169 A CB 1.597 20.604 19.000 0.012 0.000 1.257 169 A HN 0.775 nan 8.150 nan 0.000 0.414 170 A N 0.774 123.595 122.820 0.002 0.000 2.310 170 A HA 0.449 4.774 4.320 0.009 0.000 0.260 170 A C 0.617 178.196 177.584 -0.008 0.000 1.112 170 A CA 0.070 52.104 52.037 -0.006 0.000 0.804 170 A CB 0.058 19.053 19.000 -0.008 0.000 1.081 170 A HN 0.783 nan 8.150 nan 0.000 0.499 171 D N -0.595 119.799 120.400 -0.011 0.000 2.269 171 D HA -0.005 4.641 4.640 0.009 0.000 0.208 171 D C 0.864 177.156 176.300 -0.012 0.000 0.963 171 D CA 1.698 55.692 54.000 -0.011 0.000 0.864 171 D CB 0.035 40.829 40.800 -0.011 0.000 0.936 171 D HN 0.550 nan 8.370 nan 0.000 0.505 172 S N -0.934 114.758 115.700 -0.014 0.000 2.632 172 S HA 0.408 4.883 4.470 0.009 0.000 0.289 172 S C 0.481 175.070 174.600 -0.018 0.000 1.115 172 S CA -0.779 57.411 58.200 -0.015 0.000 0.889 172 S CB 2.388 65.580 63.200 -0.013 0.000 1.116 172 S HN -0.342 nan 8.310 nan 0.000 0.486 173 K N 0.666 121.053 120.400 -0.022 0.000 2.217 173 K HA 0.168 4.493 4.320 0.009 0.000 0.202 173 K C 0.148 176.735 176.600 -0.021 0.000 1.051 173 K CA 1.100 57.369 56.287 -0.030 0.000 0.952 173 K CB -0.199 32.279 32.500 -0.036 0.000 0.736 173 K HN 0.571 nan 8.250 nan 0.000 0.453 174 D N 0.893 121.285 120.400 -0.014 0.000 2.491 174 D HA 0.061 4.706 4.640 0.009 0.000 0.228 174 D C -0.538 175.753 176.300 -0.015 0.000 1.183 174 D CA 0.124 54.120 54.000 -0.008 0.000 0.827 174 D CB 0.276 41.076 40.800 0.000 0.000 0.989 174 D HN 0.204 nan 8.370 nan 0.000 0.494 175 Q N 0.498 120.289 119.800 -0.016 0.000 2.310 175 Q HA 0.720 5.066 4.340 0.009 0.000 0.270 175 Q C -1.010 174.983 176.000 -0.012 0.000 1.025 175 Q CA -0.668 55.123 55.803 -0.021 0.000 0.772 175 Q CB 2.943 31.669 28.738 -0.021 0.000 1.253 175 Q HN 0.105 nan 8.270 nan 0.000 0.450 176 A N 3.176 125.989 122.820 -0.012 0.000 2.605 176 A HA 0.767 5.092 4.320 0.009 0.000 0.294 176 A C -2.848 174.738 177.584 0.004 0.000 1.062 176 A CA -1.323 50.717 52.037 0.005 0.000 0.682 176 A CB 1.331 20.344 19.000 0.021 0.000 1.278 176 A HN 0.414 nan 8.150 nan 0.000 0.410 177 P HA 0.473 nan 4.420 nan 0.000 0.271 177 P C -0.157 177.170 177.300 0.045 0.000 1.233 177 P CA -0.070 63.045 63.100 0.025 0.000 0.789 177 P CB 0.844 32.564 31.700 0.034 0.000 0.951 178 c N 0.122 118.757 118.600 0.059 0.000 3.292 178 c HA 0.371 4.946 4.570 0.009 0.000 0.369 178 c C -0.301 173.849 174.090 0.100 0.000 1.664 178 c CA -0.720 55.653 56.329 0.074 0.000 1.204 178 c CB 1.129 43.672 42.510 0.054 0.000 1.978 178 c HN 0.656 nan 8.230 nan 0.000 0.435 179 K N 0.500 120.964 120.400 0.107 0.000 2.491 179 K HA 0.382 4.708 4.320 0.009 0.000 0.279 179 K C 0.966 177.666 176.600 0.165 0.000 1.026 179 K CA 1.772 58.136 56.287 0.129 0.000 1.070 179 K CB -0.150 32.417 32.500 0.110 0.000 0.887 179 K HN 1.375 nan 8.250 nan 0.000 0.481 180 G N 3.673 112.601 108.800 0.214 0.000 2.278 180 G HA2 -0.186 3.779 3.960 0.009 0.000 0.210 180 G HA3 -0.186 3.779 3.960 0.009 0.000 0.210 180 G C 0.461 175.590 174.900 0.382 0.000 1.000 180 G CA 0.157 45.461 45.100 0.341 0.000 0.635 180 G HN 0.724 nan 8.290 nan 0.000 0.495 181 D N 1.114 121.654 120.400 0.233 0.000 2.333 181 D HA 0.164 4.809 4.640 0.009 0.000 0.208 181 D C 1.887 178.289 176.300 0.171 0.000 0.984 181 D CA 1.010 55.122 54.000 0.187 0.000 0.873 181 D CB 0.290 41.153 40.800 0.106 0.000 0.935 181 D HN 0.676 nan 8.370 nan 0.000 0.521 182 S N -0.844 114.969 115.700 0.188 0.000 2.579 182 S HA 0.351 4.826 4.470 0.009 0.000 0.275 182 S C 1.462 176.131 174.600 0.114 0.000 1.345 182 S CA 0.455 58.760 58.200 0.174 0.000 1.031 182 S CB 1.609 64.991 63.200 0.304 0.000 0.892 182 S HN 0.342 nan 8.310 nan 0.000 0.529 183 G N 1.658 110.497 108.800 0.065 0.000 2.253 183 G HA2 -0.131 3.834 3.960 0.009 0.000 0.251 183 G HA3 -0.131 3.834 3.960 0.009 0.000 0.251 183 G C 0.583 175.531 174.900 0.080 0.000 0.998 183 G CA 0.105 45.225 45.100 0.033 0.000 0.621 183 G HN 1.502 nan 8.290 nan 0.000 0.524 184 G N 1.043 109.907 108.800 0.108 0.000 2.569 184 G HA2 0.579 4.544 3.960 0.009 0.000 0.249 184 G HA3 0.579 4.544 3.960 0.009 0.000 0.249 184 G C -2.023 172.933 174.900 0.093 0.000 1.216 184 G CA -0.260 44.914 45.100 0.124 0.000 0.845 184 G HN 0.337 nan 8.290 nan 0.000 0.568 185 P HA 0.236 nan 4.420 nan 0.000 0.285 185 P C -0.733 176.596 177.300 0.048 0.000 1.259 185 P CA -0.654 62.490 63.100 0.072 0.000 0.794 185 P CB 1.782 33.532 31.700 0.084 0.000 0.940 186 L N 5.640 126.872 121.223 0.015 0.000 2.255 186 L HA 0.359 4.704 4.340 0.009 0.000 0.289 186 L C -0.334 176.527 176.870 -0.014 0.000 1.046 186 L CA -0.590 54.252 54.840 0.004 0.000 0.816 186 L CB 0.671 42.728 42.059 -0.004 0.000 1.197 186 L HN 0.230 nan 8.230 nan 0.000 0.427 187 V N 3.050 122.958 119.914 -0.011 0.000 2.513 187 V HA 0.739 4.864 4.120 0.009 0.000 0.299 187 V C -0.429 175.656 176.094 -0.014 0.000 1.035 187 V CA -0.525 61.756 62.300 -0.032 0.000 0.889 187 V CB 1.234 33.023 31.823 -0.056 0.000 0.988 187 V HN 0.871 nan 8.190 nan 0.000 0.440 188 c N 3.889 122.477 118.600 -0.020 0.000 2.634 188 c HA 1.028 5.603 4.570 0.009 0.000 0.313 188 c C 0.859 174.942 174.090 -0.011 0.000 1.198 188 c CA 0.288 56.609 56.329 -0.012 0.000 1.605 188 c CB 0.587 43.089 42.510 -0.013 0.000 2.196 188 c HN 2.056 nan 8.230 nan 0.000 0.486 189 G N 2.008 110.804 108.800 -0.007 0.000 2.782 189 G HA2 -0.189 3.776 3.960 0.009 0.000 0.228 189 G HA3 -0.189 3.776 3.960 0.009 0.000 0.228 189 G C 0.551 175.449 174.900 -0.003 0.000 1.372 189 G CA 0.297 45.393 45.100 -0.006 0.000 0.862 189 G HN 1.023 nan 8.290 nan 0.000 0.547 190 K N -0.259 120.140 120.400 -0.002 0.000 2.063 190 K HA -0.057 4.268 4.320 0.009 0.000 0.208 190 K C 2.422 179.023 176.600 0.002 0.000 1.048 190 K CA 2.405 58.692 56.287 0.000 0.000 0.928 190 K CB -0.744 31.756 32.500 -0.000 0.000 0.713 190 K HN 0.997 nan 8.250 nan 0.000 0.442 191 G N 0.513 109.312 108.800 -0.002 0.000 2.920 191 G HA2 -0.080 3.885 3.960 0.009 0.000 0.208 191 G HA3 -0.080 3.885 3.960 0.009 0.000 0.208 191 G C -0.403 174.495 174.900 -0.004 0.000 1.159 191 G CA -0.373 44.726 45.100 -0.002 0.000 0.784 191 G HN 0.261 nan 8.290 nan 0.000 0.535 192 R N -0.648 119.850 120.500 -0.003 0.000 3.092 192 R HA -0.144 4.201 4.340 0.009 0.000 0.245 192 R C -0.368 175.907 176.300 -0.042 0.000 0.881 192 R CA 0.281 56.377 56.100 -0.007 0.000 0.614 192 R CB -2.534 27.781 30.300 0.025 0.000 1.128 192 R HN 0.240 nan 8.270 nan 0.000 0.483 193 V N 2.033 121.920 119.914 -0.045 0.000 2.546 193 V HA 0.149 4.274 4.120 0.009 0.000 0.284 193 V C 1.047 177.093 176.094 -0.081 0.000 1.050 193 V CA -0.851 61.413 62.300 -0.061 0.000 0.981 193 V CB 1.546 33.348 31.823 -0.036 0.000 0.990 193 V HN 0.351 nan 8.190 nan 0.000 0.474 194 L N 4.978 126.136 121.223 -0.109 0.000 2.513 194 L HA 0.370 4.715 4.340 0.009 0.000 0.272 194 L C 0.791 177.632 176.870 -0.049 0.000 1.187 194 L CA 1.318 56.094 54.840 -0.107 0.000 0.895 194 L CB 0.559 42.549 42.059 -0.116 0.000 1.147 194 L HN 0.793 nan 8.230 nan 0.000 0.483 195 A N 3.456 126.256 122.820 -0.034 0.000 2.263 195 A HA 0.702 5.027 4.320 0.009 0.000 0.200 195 A C 0.596 178.184 177.584 0.007 0.000 1.428 195 A CA 0.484 52.515 52.037 -0.009 0.000 1.050 195 A CB 0.049 19.042 19.000 -0.012 0.000 1.226 195 A HN 0.879 nan 8.150 nan 0.000 0.501 196 G N -1.170 107.630 108.800 0.000 0.000 2.692 196 G HA2 0.522 4.487 3.960 0.009 0.000 0.291 196 G HA3 0.522 4.487 3.960 0.009 0.000 0.291 196 G C -1.838 173.065 174.900 0.006 0.000 1.423 196 G CA -0.350 44.755 45.100 0.008 0.000 0.843 196 G HN 0.441 nan 8.290 nan 0.000 0.486 197 V N 1.063 120.979 119.914 0.003 0.000 2.483 197 V HA 0.393 4.518 4.120 0.009 0.000 0.297 197 V C 0.059 176.154 176.094 0.002 0.000 1.027 197 V CA -0.608 61.697 62.300 0.007 0.000 0.855 197 V CB 1.301 33.122 31.823 -0.003 0.000 0.995 197 V HN 0.676 nan 8.190 nan 0.000 0.424 198 L N 3.305 124.539 121.223 0.017 0.000 2.485 198 L HA 0.195 4.540 4.340 0.009 0.000 0.275 198 L C 1.263 178.166 176.870 0.055 0.000 1.207 198 L CA 1.143 55.991 54.840 0.013 0.000 0.855 198 L CB 1.040 43.118 42.059 0.032 0.000 1.114 198 L HN 0.813 nan 8.230 nan 0.000 0.485 199 S N 1.882 117.599 115.700 0.028 0.000 3.334 199 S HA 0.440 4.915 4.470 0.009 0.000 0.224 199 S C -0.303 174.444 174.600 0.245 0.000 0.959 199 S CA -0.184 58.118 58.200 0.171 0.000 0.815 199 S CB 0.311 63.590 63.200 0.133 0.000 0.861 199 S HN 0.455 nan 8.310 nan 0.000 0.596 200 F N 0.734 120.694 119.950 0.018 0.000 2.745 200 F HA 0.866 5.399 4.527 0.010 0.000 0.316 200 F C -0.346 175.485 175.800 0.051 0.000 1.155 200 F CA -0.264 57.728 58.000 -0.013 0.000 0.937 200 F CB 1.167 40.108 39.000 -0.099 0.000 1.361 200 F HN 0.268 nan 8.300 nan 0.000 0.472 201 S N -0.122 115.822 115.700 0.407 0.000 3.888 201 S HA 0.657 5.132 4.470 0.009 0.000 0.307 201 S C -0.952 174.055 174.600 0.678 0.000 1.122 201 S CA -0.289 58.224 58.200 0.523 0.000 1.197 201 S CB 0.826 64.202 63.200 0.293 0.000 1.533 201 S HN 0.908 nan 8.310 nan 0.000 0.696 202 S N -0.737 115.243 115.700 0.466 0.000 2.738 202 S HA 0.498 4.974 4.470 0.009 0.000 0.284 202 S C 1.103 175.814 174.600 0.185 0.000 1.146 202 S CA -0.651 57.728 58.200 0.299 0.000 0.997 202 S CB 1.201 64.477 63.200 0.127 0.000 1.081 202 S HN 0.662 nan 8.310 nan 0.000 0.553 203 R N 0.260 120.834 120.500 0.123 0.000 2.096 203 R HA 0.022 4.367 4.340 0.009 0.000 0.235 203 R C -0.080 176.265 176.300 0.075 0.000 1.127 203 R CA 1.007 57.159 56.100 0.087 0.000 0.968 203 R CB -0.266 30.070 30.300 0.061 0.000 0.861 203 R HN 0.448 nan 8.270 nan 0.000 0.440 204 V N 0.933 120.886 119.914 0.065 0.000 2.385 204 V HA 0.005 4.130 4.120 0.009 0.000 0.269 204 V C 1.183 177.316 176.094 0.065 0.000 1.043 204 V CA -0.489 61.844 62.300 0.055 0.000 0.906 204 V CB 1.221 33.066 31.823 0.036 0.000 0.995 204 V HN 0.415 nan 8.190 nan 0.000 0.467 205 c N 2.712 121.352 118.600 0.066 0.000 2.450 205 c HA -0.077 4.498 4.570 0.009 0.000 0.279 205 c C 2.537 176.661 174.090 0.055 0.000 1.335 205 c CA 1.202 57.575 56.329 0.073 0.000 1.749 205 c CB -0.949 41.599 42.510 0.065 0.000 1.963 205 c HN 0.987 nan 8.230 nan 0.000 0.501 206 T N -1.833 112.742 114.554 0.036 0.000 3.107 206 T HA -0.004 4.351 4.350 0.009 0.000 0.249 206 T C 0.210 174.908 174.700 -0.004 0.000 1.096 206 T CA 0.111 62.220 62.100 0.015 0.000 1.012 206 T CB -0.478 68.397 68.868 0.010 0.000 0.977 206 T HN 0.415 nan 8.240 nan 0.000 0.527 207 D N 2.679 123.081 120.400 0.004 0.000 2.479 207 D HA -0.065 4.580 4.640 0.009 0.000 0.257 207 D C 1.414 177.663 176.300 -0.085 0.000 1.230 207 D CA -0.420 53.567 54.000 -0.021 0.000 0.912 207 D CB 0.166 40.959 40.800 -0.012 0.000 1.130 207 D HN 0.586 nan 8.370 nan 0.000 0.515 208 I N 0.633 121.094 120.570 -0.182 0.000 2.830 208 I HA -0.077 4.098 4.170 0.009 0.000 0.263 208 I C 0.802 176.587 176.117 -0.552 0.000 1.230 208 I CA 0.540 61.641 61.300 -0.332 0.000 1.480 208 I CB -0.326 37.404 38.000 -0.449 0.000 1.095 208 I HN 0.076 nan 8.210 nan 0.000 0.455 209 F N 2.031 121.728 119.950 -0.422 0.000 2.765 209 F HA 0.290 4.823 4.527 0.010 0.000 0.302 209 F C 0.645 175.996 175.800 -0.748 0.000 1.111 209 F CA 0.254 57.715 58.000 -0.898 0.000 1.359 209 F CB 0.137 38.694 39.000 -0.738 0.000 1.097 209 F HN -0.048 nan 8.300 nan 0.000 0.577 210 K N 0.927 121.115 120.400 -0.353 0.000 2.992 210 K HA 0.296 4.621 4.320 0.009 0.000 0.178 210 K C -2.972 173.651 176.600 0.037 0.000 1.122 210 K CA -1.593 54.365 56.287 -0.548 0.000 0.926 210 K CB 0.882 33.029 32.500 -0.587 0.000 1.121 210 K HN -0.109 nan 8.250 nan 0.000 0.610 211 P HA 0.189 nan 4.420 nan 0.000 0.272 211 P C -2.474 175.062 177.300 0.393 0.000 1.223 211 P CA -1.354 61.933 63.100 0.311 0.000 0.784 211 P CB -0.225 31.650 31.700 0.292 0.000 0.923 212 P HA 0.002 nan 4.420 nan 0.000 0.267 212 P C -0.521 176.721 177.300 -0.095 0.000 1.200 212 P CA 0.309 63.438 63.100 0.049 0.000 0.772 212 P CB 0.350 32.065 31.700 0.024 0.000 0.855 213 V N -0.226 119.461 119.914 -0.378 0.000 2.789 213 V HA 0.881 5.006 4.120 0.009 0.000 0.311 213 V C -1.013 174.829 176.094 -0.421 0.000 1.073 213 V CA -1.057 60.939 62.300 -0.506 0.000 0.921 213 V CB 1.769 33.087 31.823 -0.841 0.000 1.009 213 V HN 0.728 nan 8.190 nan 0.000 0.426 214 A N 3.209 125.892 122.820 -0.229 0.000 2.354 214 A HA 0.869 5.194 4.320 0.009 0.000 0.321 214 A C 0.166 177.700 177.584 -0.084 0.000 1.125 214 A CA -0.657 51.306 52.037 -0.124 0.000 0.799 214 A CB 1.561 20.524 19.000 -0.061 0.000 1.293 214 A HN 1.056 nan 8.150 nan 0.000 0.452 215 T N 2.096 116.628 114.554 -0.037 0.000 2.794 215 T HA 0.484 4.840 4.350 0.009 0.000 0.296 215 T C 0.613 175.339 174.700 0.042 0.000 0.949 215 T CA 0.450 62.552 62.100 0.003 0.000 1.101 215 T CB 0.796 69.622 68.868 -0.071 0.000 0.905 215 T HN 1.077 nan 8.240 nan 0.000 0.516 216 A N 3.424 126.301 122.820 0.096 0.000 2.546 216 A HA 0.234 4.559 4.320 0.009 0.000 0.243 216 A C 1.474 179.186 177.584 0.213 0.000 1.063 216 A CA -0.420 51.684 52.037 0.112 0.000 0.757 216 A CB 0.025 19.073 19.000 0.079 0.000 0.991 216 A HN 0.779 nan 8.150 nan 0.000 0.503 217 V N 3.103 123.107 119.914 0.149 0.000 2.488 217 V HA -0.171 3.954 4.120 0.009 0.000 0.246 217 V C 2.873 179.085 176.094 0.197 0.000 1.046 217 V CA 2.139 64.555 62.300 0.194 0.000 1.053 217 V CB -1.242 30.638 31.823 0.095 0.000 0.679 217 V HN 1.033 nan 8.190 nan 0.000 0.458 218 A N 1.126 124.003 122.820 0.096 0.000 1.903 218 A HA -0.179 4.147 4.320 0.009 0.000 0.219 218 A C 0.463 178.048 177.584 0.002 0.000 1.191 218 A CA 2.387 54.449 52.037 0.042 0.000 0.638 218 A CB -2.024 16.982 19.000 0.010 0.000 0.823 218 A HN 0.556 nan 8.150 nan 0.000 0.451 219 P HA -0.084 nan 4.420 nan 0.000 0.228 219 P C 0.258 177.330 177.300 -0.380 0.000 1.151 219 P CA 0.967 63.897 63.100 -0.283 0.000 0.770 219 P CB -0.158 31.249 31.700 -0.489 0.000 0.786 220 Y N -2.418 117.920 120.300 0.064 0.000 2.458 220 Y HA 0.080 4.634 4.550 0.007 0.000 0.256 220 Y C 2.166 178.187 175.900 0.202 0.000 1.159 220 Y CA -0.119 58.078 58.100 0.162 0.000 1.261 220 Y CB -0.692 37.883 38.460 0.191 0.000 1.119 220 Y HN -0.291 nan 8.280 nan 0.000 0.524 221 V N 0.080 120.113 119.914 0.198 0.000 2.380 221 V HA -0.342 3.783 4.120 0.009 0.000 0.251 221 V C 2.429 178.581 176.094 0.097 0.000 1.063 221 V CA 2.473 64.847 62.300 0.124 0.000 1.055 221 V CB -0.787 31.073 31.823 0.060 0.000 0.657 221 V HN 0.607 nan 8.190 nan 0.000 0.455 222 S N -1.343 114.422 115.700 0.108 0.000 2.406 222 S HA -0.244 4.231 4.470 0.009 0.000 0.228 222 S C 1.686 176.352 174.600 0.110 0.000 1.020 222 S CA 1.223 59.469 58.200 0.078 0.000 0.965 222 S CB -0.669 62.567 63.200 0.059 0.000 0.798 222 S HN 0.752 nan 8.310 nan 0.000 0.488 223 W N 2.271 123.581 121.300 0.016 0.000 2.379 223 W HA 0.143 4.808 4.660 0.008 0.000 0.307 223 W C 1.682 178.167 176.519 -0.057 0.000 1.200 223 W CA 1.065 58.414 57.345 0.007 0.000 1.297 223 W CB -0.417 29.108 29.460 0.109 0.000 1.140 223 W HN 0.257 nan 8.180 nan 0.000 0.507 224 I N 0.898 121.399 120.570 -0.115 0.000 2.208 224 I HA -0.353 3.823 4.170 0.009 0.000 0.245 224 I C 2.656 178.499 176.117 -0.456 0.000 1.097 224 I CA 1.611 62.642 61.300 -0.448 0.000 1.363 224 I CB -0.679 37.221 38.000 -0.165 0.000 1.051 224 I HN 0.006 nan 8.210 nan 0.000 0.413 225 R N 0.835 121.188 120.500 -0.244 0.000 2.066 225 R HA -0.146 4.200 4.340 0.009 0.000 0.232 225 R C 2.362 178.502 176.300 -0.267 0.000 1.131 225 R CA 1.309 57.280 56.100 -0.215 0.000 0.955 225 R CB -0.276 29.964 30.300 -0.101 0.000 0.851 225 R HN 0.312 nan 8.270 nan 0.000 0.432 226 K N 0.189 120.448 120.400 -0.235 0.000 2.020 226 K HA -0.154 4.171 4.320 0.009 0.000 0.212 226 K C 2.096 178.478 176.600 -0.364 0.000 1.050 226 K CA 1.723 57.875 56.287 -0.226 0.000 0.929 226 K CB -0.224 32.194 32.500 -0.136 0.000 0.714 226 K HN -0.015 nan 8.250 nan 0.000 0.443 227 V N 1.089 120.638 119.914 -0.610 0.000 2.295 227 V HA -0.240 3.885 4.120 0.009 0.000 0.246 227 V C 2.377 177.868 176.094 -1.005 0.000 1.049 227 V CA 2.305 64.125 62.300 -0.800 0.000 1.024 227 V CB -0.880 30.238 31.823 -1.175 0.000 0.648 227 V HN 0.586 nan 8.190 nan 0.000 0.447 228 T N -1.774 112.079 114.554 -1.169 0.000 3.160 228 T HA 0.205 4.560 4.350 0.009 0.000 0.257 228 T C 1.333 175.669 174.700 -0.608 0.000 1.147 228 T CA 0.672 61.950 62.100 -1.370 0.000 1.064 228 T CB -0.115 68.001 68.868 -1.254 0.000 0.949 228 T HN 1.163 nan 8.240 nan 0.000 0.526 229 G N 2.094 110.664 108.800 -0.382 0.000 2.353 229 G HA2 -0.216 3.749 3.960 0.009 0.000 0.294 229 G HA3 -0.216 3.749 3.960 0.009 0.000 0.294 229 G C -0.084 174.762 174.900 -0.091 0.000 1.077 229 G CA 0.024 45.022 45.100 -0.170 0.000 1.098 229 G HN 0.801 nan 8.290 nan 0.000 0.511 230 R N -1.026 119.411 120.500 -0.105 0.000 3.150 230 R HA 0.907 5.252 4.340 0.009 0.000 0.236 230 R C -0.140 176.128 176.300 -0.053 0.000 1.469 230 R CA -0.372 55.703 56.100 -0.042 0.000 1.045 230 R CB 1.235 31.528 30.300 -0.011 0.000 1.481 230 R HN 0.401 nan 8.270 nan 0.000 0.506 231 S N 0.000 115.682 115.700 -0.031 0.000 2.498 231 S HA 0.000 4.475 4.470 0.009 0.000 0.327 231 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 231 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517