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 2h68_1_B DATA FIRST_RESID 29 DATA SEQUENCE TPVKPNYALK FTLAGHTKAV SSVKFSPNGE WLASSSADKL IKIWGAYDGK DATA SEQUENCE FEKTISGHKL GISDVAWSSD SNLLVSASDD KTLKIWDVSS GKCLKTLKGH DATA SEQUENCE SNYVFCCNFN PQSNLIVSGS FDESVRIWDV KTGKCLKTLP AHSDPVSAVH DATA SEQUENCE FNRDGSLIVS SSYDGLCRIW DTASGQCLKT LIDDDNPPVS FVKFSPNGKY DATA SEQUENCE ILAATLDNTL KLWDYSKGKC LKTYTGHKNE KYCIFANFSV TGGKWIVSGS DATA SEQUENCE EDNLVYIWNL QTKEIVQKLQ GHTDVVISTA CHPTENIIAS AALENDKTIK DATA SEQUENCE LWKSDC 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.722 174.700 0.037 0.000 1.109 29 T CA 0.000 62.114 62.100 0.023 0.000 1.349 29 T CB 0.000 68.876 68.868 0.012 0.000 0.612 30 P HA 0.614 nan 4.420 nan 0.000 0.274 30 P C -0.199 177.150 177.300 0.082 0.000 1.246 30 P CA -0.594 62.552 63.100 0.076 0.000 0.795 30 P CB 0.352 32.111 31.700 0.097 0.000 1.006 31 V N 1.173 121.160 119.914 0.121 0.000 2.655 31 V HA 0.119 4.240 4.120 0.002 0.000 0.300 31 V C 0.592 176.801 176.094 0.193 0.000 1.044 31 V CA 0.355 62.745 62.300 0.149 0.000 1.095 31 V CB -0.254 31.677 31.823 0.179 0.000 0.952 31 V HN 0.508 nan 8.190 nan 0.000 0.485 32 K N 5.400 125.871 120.400 0.119 0.000 2.469 32 K HA 0.567 4.888 4.320 0.002 0.000 0.254 32 K C -2.699 173.841 176.600 -0.100 0.000 0.939 32 K CA -1.660 54.603 56.287 -0.039 0.000 0.812 32 K CB 2.377 34.816 32.500 -0.102 0.000 1.301 32 K HN 0.414 nan 8.250 nan 0.000 0.433 33 P HA 0.117 nan 4.420 nan 0.000 0.277 33 P C -0.902 176.260 177.300 -0.230 0.000 1.271 33 P CA -0.397 62.486 63.100 -0.361 0.000 0.795 33 P CB 0.427 31.720 31.700 -0.679 0.000 1.101 34 N N -0.802 117.764 118.700 -0.224 0.000 2.610 34 N HA 0.056 4.797 4.740 0.002 0.000 0.307 34 N C -0.987 174.441 175.510 -0.136 0.000 1.813 34 N CA -0.570 52.393 53.050 -0.145 0.000 0.901 34 N CB -0.973 37.454 38.487 -0.100 0.000 1.354 34 N HN 0.191 nan 8.380 nan 0.000 0.491 35 Y N 1.542 121.796 120.300 -0.076 0.000 2.802 35 Y HA 0.219 4.770 4.550 0.002 0.000 0.333 35 Y C 1.044 177.001 175.900 0.095 0.000 1.244 35 Y CA 0.412 58.518 58.100 0.010 0.000 1.558 35 Y CB 0.377 38.792 38.460 -0.076 0.000 1.233 35 Y HN 0.424 nan 8.280 nan 0.000 0.547 36 A N 4.262 127.258 122.820 0.293 0.000 2.386 36 A HA 0.598 4.919 4.320 0.002 0.000 0.311 36 A C -1.365 176.377 177.584 0.263 0.000 1.068 36 A CA -0.953 51.238 52.037 0.257 0.000 0.743 36 A CB 1.073 20.118 19.000 0.076 0.000 1.258 36 A HN 0.672 nan 8.150 nan 0.000 0.429 37 L N 1.669 122.965 121.223 0.122 0.000 2.462 37 L HA 0.283 4.624 4.340 0.002 0.000 0.272 37 L C 0.781 177.450 176.870 -0.335 0.000 1.166 37 L CA 0.726 55.341 54.840 -0.376 0.000 0.880 37 L CB 0.258 41.940 42.059 -0.628 0.000 1.142 37 L HN 0.737 nan 8.230 nan 0.000 0.473 38 K N 4.547 124.703 120.400 -0.407 0.000 2.344 38 K HA 0.300 4.621 4.320 0.002 0.000 0.200 38 K C -0.501 175.477 176.600 -1.036 0.000 1.132 38 K CA 0.736 56.650 56.287 -0.622 0.000 0.935 38 K CB 0.362 32.587 32.500 -0.458 0.000 1.089 38 K HN 0.435 nan 8.250 nan 0.000 0.496 39 F N 0.261 120.079 119.950 -0.219 0.000 2.608 39 F HA 0.318 4.847 4.527 0.002 0.000 0.309 39 F C -0.362 175.269 175.800 -0.281 0.000 1.103 39 F CA -0.817 57.070 58.000 -0.189 0.000 0.954 39 F CB 2.137 41.071 39.000 -0.111 0.000 1.267 39 F HN -0.386 nan 8.300 nan 0.000 0.444 40 T N 3.811 118.331 114.554 -0.057 0.000 2.792 40 T HA 0.621 4.972 4.350 0.002 0.000 0.280 40 T C -1.019 173.615 174.700 -0.111 0.000 0.990 40 T CA -0.457 61.556 62.100 -0.145 0.000 0.960 40 T CB 0.957 69.726 68.868 -0.165 0.000 0.939 40 T HN 0.180 nan 8.240 nan 0.000 0.439 41 L N 3.490 124.573 121.223 -0.234 0.000 2.295 41 L HA 0.687 5.028 4.340 0.002 0.000 0.281 41 L C 0.323 177.008 176.870 -0.309 0.000 1.018 41 L CA -0.503 54.089 54.840 -0.413 0.000 0.841 41 L CB 0.604 42.045 42.059 -1.030 0.000 1.218 41 L HN 0.785 nan 8.230 nan 0.000 0.424 42 A N 1.527 124.309 122.820 -0.063 0.000 2.325 42 A HA 0.895 5.216 4.320 0.002 0.000 0.333 42 A C 0.788 178.481 177.584 0.181 0.000 1.155 42 A CA 0.439 52.500 52.037 0.040 0.000 0.814 42 A CB 1.360 20.375 19.000 0.024 0.000 1.206 42 A HN 0.840 nan 8.150 nan 0.000 0.482 43 G N -0.114 108.775 108.800 0.147 0.000 3.914 43 G HA2 0.036 3.997 3.960 0.002 0.000 0.187 43 G HA3 0.036 3.997 3.960 0.002 0.000 0.187 43 G C 0.120 175.005 174.900 -0.025 0.000 0.927 43 G CA -0.360 44.763 45.100 0.037 0.000 0.893 43 G HN 0.738 nan 8.290 nan 0.000 0.354 44 H N 1.660 120.816 119.070 0.145 0.000 2.790 44 H HA 0.335 4.892 4.556 0.002 0.000 0.358 44 H C 1.495 176.844 175.328 0.035 0.000 1.103 44 H CA 1.380 57.478 56.048 0.083 0.000 1.426 44 H CB 1.658 31.481 29.762 0.102 0.000 1.424 44 H HN 0.326 nan 8.280 nan 0.000 0.599 45 T N -0.303 114.345 114.554 0.156 0.000 3.054 45 T HA 0.258 4.609 4.350 0.002 0.000 0.255 45 T C 0.587 175.320 174.700 0.056 0.000 1.035 45 T CA -0.108 62.037 62.100 0.075 0.000 0.941 45 T CB 0.823 69.715 68.868 0.040 0.000 1.026 45 T HN 0.357 nan 8.240 nan 0.000 0.533 46 K N 0.228 120.664 120.400 0.060 0.000 2.283 46 K HA 0.755 5.077 4.320 0.002 0.000 0.257 46 K C -0.646 175.948 176.600 -0.010 0.000 1.066 46 K CA -1.136 55.160 56.287 0.015 0.000 0.891 46 K CB 1.674 34.173 32.500 -0.002 0.000 1.438 46 K HN 0.109 nan 8.250 nan 0.000 0.464 47 A N 1.122 123.917 122.820 -0.043 0.000 2.587 47 A HA 0.124 4.445 4.320 0.002 0.000 0.235 47 A C 0.176 177.685 177.584 -0.125 0.000 1.044 47 A CA -0.022 51.968 52.037 -0.079 0.000 0.754 47 A CB -0.259 18.683 19.000 -0.096 0.000 0.968 47 A HN 0.337 nan 8.150 nan 0.000 0.509 48 V N 2.981 122.812 119.914 -0.138 0.000 2.775 48 V HA 0.268 4.389 4.120 0.002 0.000 0.299 48 V C 1.406 177.411 176.094 -0.149 0.000 1.062 48 V CA 0.783 62.965 62.300 -0.198 0.000 1.063 48 V CB 1.349 33.089 31.823 -0.139 0.000 0.994 48 V HN 1.220 nan 8.190 nan 0.000 0.483 49 S N 0.882 116.503 115.700 -0.131 0.000 2.613 49 S HA 0.258 4.729 4.470 0.002 0.000 0.235 49 S C 0.586 175.202 174.600 0.026 0.000 1.073 49 S CA 0.274 58.451 58.200 -0.039 0.000 0.899 49 S CB 0.588 63.777 63.200 -0.020 0.000 0.818 49 S HN 0.706 nan 8.310 nan 0.000 0.484 50 S N 0.459 116.108 115.700 -0.086 0.000 2.535 50 S HA 0.630 5.101 4.470 0.002 0.000 0.272 50 S C -1.487 172.979 174.600 -0.223 0.000 1.149 50 S CA -0.341 57.702 58.200 -0.262 0.000 0.888 50 S CB 1.637 64.686 63.200 -0.252 0.000 1.110 50 S HN 0.990 nan 8.310 nan 0.000 0.463 51 V N 1.640 121.375 119.914 -0.297 0.000 2.735 51 V HA 0.887 5.008 4.120 0.002 0.000 0.310 51 V C -1.379 174.606 176.094 -0.181 0.000 1.061 51 V CA -0.798 61.395 62.300 -0.178 0.000 0.913 51 V CB 1.974 33.691 31.823 -0.176 0.000 1.005 51 V HN 0.752 nan 8.190 nan 0.000 0.428 52 K N 3.211 123.590 120.400 -0.036 0.000 2.535 52 K HA 0.543 4.865 4.320 0.002 0.000 0.251 52 K C -1.571 175.162 176.600 0.221 0.000 0.942 52 K CA -0.241 56.127 56.287 0.134 0.000 0.798 52 K CB 2.404 35.114 32.500 0.350 0.000 1.267 52 K HN 0.687 nan 8.250 nan 0.000 0.434 53 F N 1.538 121.594 119.950 0.176 0.000 2.399 53 F HA 0.105 4.633 4.527 0.002 0.000 0.342 53 F C 1.531 177.087 175.800 -0.406 0.000 1.106 53 F CA 0.073 58.060 58.000 -0.022 0.000 1.196 53 F CB 0.858 39.789 39.000 -0.114 0.000 1.163 53 F HN 0.427 nan 8.300 nan 0.000 0.547 54 S N 2.976 118.249 115.700 -0.711 0.000 2.568 54 S HA 0.108 4.580 4.470 0.002 0.000 0.282 54 S C -1.979 172.280 174.600 -0.568 0.000 1.338 54 S CA -1.000 56.340 58.200 -1.433 0.000 1.045 54 S CB 0.903 63.219 63.200 -1.474 0.000 0.873 54 S HN 0.407 nan 8.310 nan 0.000 0.516 55 P HA -0.140 nan 4.420 nan 0.000 0.217 55 P C 1.052 178.245 177.300 -0.177 0.000 1.148 55 P CA 1.337 64.334 63.100 -0.172 0.000 0.828 55 P CB -0.187 31.476 31.700 -0.062 0.000 0.783 56 N N -1.158 117.425 118.700 -0.195 0.000 2.461 56 N HA 0.023 4.764 4.740 0.002 0.000 0.188 56 N C 1.296 176.707 175.510 -0.166 0.000 1.134 56 N CA 1.048 54.017 53.050 -0.136 0.000 0.878 56 N CB -1.179 37.263 38.487 -0.074 0.000 0.972 56 N HN 0.167 nan 8.380 nan 0.000 0.456 57 G N -0.052 108.576 108.800 -0.286 0.000 2.184 57 G HA2 -0.333 3.629 3.960 0.002 0.000 0.264 57 G HA3 -0.333 3.629 3.960 0.002 0.000 0.264 57 G C 0.761 175.525 174.900 -0.226 0.000 0.975 57 G CA 0.503 45.394 45.100 -0.348 0.000 0.642 57 G HN 0.493 nan 8.290 nan 0.000 0.536 58 E N -1.417 118.556 120.200 -0.378 0.000 2.230 58 E HA 0.122 4.473 4.350 0.002 0.000 0.192 58 E C 0.575 176.618 176.600 -0.929 0.000 0.987 58 E CA 0.624 56.581 56.400 -0.740 0.000 0.841 58 E CB 0.223 29.252 29.700 -1.118 0.000 0.783 58 E HN 0.715 nan 8.360 nan 0.000 0.481 59 W N 0.301 121.561 121.300 -0.068 0.000 2.950 59 W HA 0.490 5.151 4.660 0.002 0.000 0.340 59 W C -0.884 175.720 176.519 0.141 0.000 1.139 59 W CA -1.016 56.357 57.345 0.047 0.000 1.188 59 W CB 0.970 30.490 29.460 0.101 0.000 1.426 59 W HN -0.192 nan 8.180 nan 0.000 0.531 60 L N 2.515 124.034 121.223 0.493 0.000 2.322 60 L HA 0.881 5.222 4.340 0.002 0.000 0.281 60 L C -0.383 176.821 176.870 0.558 0.000 1.014 60 L CA -0.562 54.468 54.840 0.316 0.000 0.815 60 L CB 1.238 43.290 42.059 -0.011 0.000 1.247 60 L HN 0.528 nan 8.230 nan 0.000 0.421 61 A N 2.989 126.129 122.820 0.534 0.000 2.337 61 A HA 0.846 5.167 4.320 0.002 0.000 0.329 61 A C -0.694 177.029 177.584 0.232 0.000 1.146 61 A CA -0.188 52.041 52.037 0.320 0.000 0.800 61 A CB 1.104 20.105 19.000 0.002 0.000 1.220 61 A HN 0.782 nan 8.150 nan 0.000 0.472 62 S N 0.908 116.777 115.700 0.281 0.000 2.542 62 S HA 0.821 5.292 4.470 0.002 0.000 0.293 62 S C -0.254 174.436 174.600 0.150 0.000 1.089 62 S CA -0.118 58.233 58.200 0.253 0.000 0.961 62 S CB 1.514 65.026 63.200 0.519 0.000 1.062 62 S HN 1.558 nan 8.310 nan 0.000 0.483 63 S N 0.900 116.590 115.700 -0.016 0.000 2.648 63 S HA 0.898 5.369 4.470 0.002 0.000 0.305 63 S C -0.418 174.024 174.600 -0.262 0.000 1.094 63 S CA -0.721 57.429 58.200 -0.084 0.000 0.983 63 S CB 1.586 64.760 63.200 -0.044 0.000 1.101 63 S HN 1.207 nan 8.310 nan 0.000 0.514 64 S N -0.633 114.919 115.700 -0.247 0.000 2.570 64 S HA 0.625 5.097 4.470 0.002 0.000 0.270 64 S C 0.660 175.184 174.600 -0.126 0.000 1.149 64 S CA -0.181 57.841 58.200 -0.297 0.000 0.837 64 S CB 1.036 63.886 63.200 -0.584 0.000 1.124 64 S HN 1.479 nan 8.310 nan 0.000 0.465 65 A N 1.673 124.431 122.820 -0.104 0.000 2.186 65 A HA -0.055 4.266 4.320 0.002 0.000 0.219 65 A C 1.334 178.901 177.584 -0.028 0.000 1.159 65 A CA 1.993 53.993 52.037 -0.062 0.000 0.680 65 A CB -0.852 18.111 19.000 -0.061 0.000 0.787 65 A HN 0.907 nan 8.150 nan 0.000 0.467 66 D N -1.122 119.273 120.400 -0.009 0.000 2.352 66 D HA -0.044 4.597 4.640 0.002 0.000 0.232 66 D C 0.574 176.905 176.300 0.050 0.000 1.055 66 D CA 0.550 54.572 54.000 0.038 0.000 0.891 66 D CB -0.489 40.365 40.800 0.090 0.000 0.897 66 D HN 0.531 nan 8.370 nan 0.000 0.529 67 K N -1.498 118.925 120.400 0.039 0.000 3.512 67 K HA -0.149 4.172 4.320 0.002 0.000 0.309 67 K C -0.319 176.332 176.600 0.085 0.000 1.350 67 K CA 0.583 56.912 56.287 0.070 0.000 0.960 67 K CB -1.939 30.612 32.500 0.084 0.000 1.290 67 K HN 0.295 nan 8.250 nan 0.000 0.454 68 L N 1.112 122.381 121.223 0.076 0.000 2.342 68 L HA 0.610 4.951 4.340 0.002 0.000 0.271 68 L C 0.229 177.142 176.870 0.071 0.000 1.008 68 L CA -1.237 53.638 54.840 0.059 0.000 0.818 68 L CB 1.588 43.703 42.059 0.093 0.000 1.296 68 L HN -0.018 nan 8.230 nan 0.000 0.427 69 I N 1.800 122.323 120.570 -0.078 0.000 2.392 69 I HA 0.361 4.532 4.170 0.002 0.000 0.295 69 I C -0.281 175.773 176.117 -0.105 0.000 0.985 69 I CA -0.466 60.773 61.300 -0.102 0.000 1.221 69 I CB 1.595 39.380 38.000 -0.359 0.000 1.366 69 I HN 0.483 nan 8.210 nan 0.000 0.467 70 K N 6.025 126.416 120.400 -0.014 0.000 2.318 70 K HA 0.650 4.971 4.320 0.002 0.000 0.249 70 K C -1.280 175.113 176.600 -0.345 0.000 0.942 70 K CA -0.826 55.304 56.287 -0.262 0.000 0.808 70 K CB 2.501 34.751 32.500 -0.416 0.000 1.189 70 K HN 0.317 nan 8.250 nan 0.000 0.428 71 I N 1.854 122.063 120.570 -0.602 0.000 2.474 71 I HA 0.431 4.602 4.170 0.002 0.000 0.294 71 I C -1.007 174.792 176.117 -0.530 0.000 1.005 71 I CA -0.834 60.240 61.300 -0.376 0.000 1.113 71 I CB 0.897 38.666 38.000 -0.384 0.000 1.289 71 I HN 0.602 nan 8.210 nan 0.000 0.436 72 W N 2.732 124.096 121.300 0.107 0.000 2.950 72 W HA 0.664 5.325 4.660 0.002 0.000 0.340 72 W C 0.445 177.149 176.519 0.308 0.000 1.139 72 W CA -1.050 56.379 57.345 0.141 0.000 1.188 72 W CB 1.163 30.689 29.460 0.109 0.000 1.426 72 W HN 0.662 nan 8.180 nan 0.000 0.531 73 G N 0.572 109.654 108.800 0.469 0.000 2.365 73 G HA2 0.384 4.346 3.960 0.002 0.000 0.249 73 G HA3 0.384 4.346 3.960 0.002 0.000 0.249 73 G C 0.727 175.680 174.900 0.090 0.000 1.288 73 G CA 0.149 45.400 45.100 0.252 0.000 0.887 73 G HN 0.811 nan 8.290 nan 0.000 0.524 74 A N 2.406 125.169 122.820 -0.094 0.000 2.014 74 A HA 0.053 4.374 4.320 0.002 0.000 0.218 74 A C 1.722 179.134 177.584 -0.287 0.000 1.163 74 A CA 1.113 53.076 52.037 -0.123 0.000 0.652 74 A CB -0.209 18.627 19.000 -0.273 0.000 0.808 74 A HN 0.729 nan 8.150 nan 0.000 0.449 75 Y N -0.054 120.235 120.300 -0.018 0.000 2.479 75 Y HA 0.070 4.621 4.550 0.002 0.000 0.283 75 Y C 1.618 177.431 175.900 -0.146 0.000 1.109 75 Y CA 0.664 58.733 58.100 -0.051 0.000 1.239 75 Y CB 0.135 38.548 38.460 -0.078 0.000 1.108 75 Y HN 0.535 nan 8.280 nan 0.000 0.548 76 D N -2.272 118.005 120.400 -0.205 0.000 2.469 76 D HA 0.184 4.826 4.640 0.002 0.000 0.213 76 D C 1.779 177.445 176.300 -1.056 0.000 1.135 76 D CA 0.553 54.134 54.000 -0.698 0.000 0.834 76 D CB -0.031 40.609 40.800 -0.267 0.000 1.009 76 D HN 0.211 nan 8.370 nan 0.000 0.507 77 G N 0.840 109.329 108.800 -0.518 0.000 2.180 77 G HA2 -0.366 3.595 3.960 0.002 0.000 0.263 77 G HA3 -0.366 3.595 3.960 0.002 0.000 0.263 77 G C 0.125 175.051 174.900 0.043 0.000 0.989 77 G CA 0.434 45.389 45.100 -0.241 0.000 0.692 77 G HN 0.446 nan 8.290 nan 0.000 0.526 78 K N -0.257 120.170 120.400 0.046 0.000 2.368 78 K HA 0.338 4.659 4.320 0.002 0.000 0.282 78 K C 0.434 177.234 176.600 0.334 0.000 1.035 78 K CA -0.749 55.648 56.287 0.182 0.000 0.973 78 K CB 0.629 33.189 32.500 0.101 0.000 0.957 78 K HN 0.184 nan 8.250 nan 0.000 0.474 79 F N 2.681 122.767 119.950 0.227 0.000 2.607 79 F HA -0.100 4.428 4.527 0.002 0.000 0.374 79 F C 1.227 176.970 175.800 -0.095 0.000 1.104 79 F CA 0.518 58.496 58.000 -0.037 0.000 1.296 79 F CB 0.730 39.625 39.000 -0.176 0.000 1.085 79 F HN 0.648 nan 8.300 nan 0.000 0.584 80 E N 3.992 123.534 120.200 -1.096 0.000 2.280 80 E HA 0.194 4.545 4.350 0.002 0.000 0.197 80 E C -0.768 175.115 176.600 -1.194 0.000 0.913 80 E CA 0.612 56.517 56.400 -0.826 0.000 0.995 80 E CB 0.207 29.622 29.700 -0.474 0.000 0.991 80 E HN 0.636 nan 8.360 nan 0.000 0.484 81 K N -1.440 118.091 120.400 -1.447 0.000 2.597 81 K HA 0.455 4.776 4.320 0.002 0.000 0.282 81 K C -1.395 174.834 176.600 -0.619 0.000 0.975 81 K CA -0.817 54.911 56.287 -0.931 0.000 0.867 81 K CB 1.513 33.706 32.500 -0.511 0.000 1.465 81 K HN -0.103 nan 8.250 nan 0.000 0.417 82 T N 1.915 116.370 114.554 -0.164 0.000 2.829 82 T HA 0.502 4.853 4.350 0.002 0.000 0.282 82 T C -0.320 174.252 174.700 -0.213 0.000 0.990 82 T CA -0.620 61.414 62.100 -0.110 0.000 1.028 82 T CB 0.440 69.309 68.868 0.002 0.000 0.951 82 T HN 0.398 nan 8.240 nan 0.000 0.460 83 I N 3.343 123.729 120.570 -0.307 0.000 2.382 83 I HA 0.414 4.585 4.170 0.002 0.000 0.286 83 I C 0.213 176.043 176.117 -0.479 0.000 1.002 83 I CA -0.529 60.490 61.300 -0.468 0.000 1.135 83 I CB 1.500 39.053 38.000 -0.745 0.000 1.288 83 I HN 0.670 nan 8.210 nan 0.000 0.448 84 S N 3.197 118.715 115.700 -0.303 0.000 2.599 84 S HA 0.935 5.406 4.470 0.002 0.000 0.294 84 S C 0.173 174.840 174.600 0.111 0.000 1.094 84 S CA 0.038 58.175 58.200 -0.105 0.000 0.931 84 S CB 2.460 65.640 63.200 -0.033 0.000 1.093 84 S HN 0.959 nan 8.310 nan 0.000 0.488 85 G N 0.087 109.000 108.800 0.187 0.000 3.465 85 G HA2 -0.001 3.960 3.960 0.002 0.000 0.219 85 G HA3 -0.001 3.960 3.960 0.002 0.000 0.219 85 G C -0.148 174.838 174.900 0.143 0.000 0.984 85 G CA -0.571 44.660 45.100 0.217 0.000 0.864 85 G HN 0.772 nan 8.290 nan 0.000 0.485 86 H N 1.371 120.591 119.070 0.249 0.000 2.871 86 H HA 0.249 4.806 4.556 0.002 0.000 0.355 86 H C 1.038 176.424 175.328 0.097 0.000 1.092 86 H CA 0.764 56.908 56.048 0.160 0.000 1.420 86 H CB 1.209 31.070 29.762 0.165 0.000 1.400 86 H HN 0.294 nan 8.280 nan 0.000 0.604 87 K N 2.119 122.655 120.400 0.226 0.000 2.379 87 K HA 0.218 4.539 4.320 0.002 0.000 0.194 87 K C 0.290 176.953 176.600 0.105 0.000 1.031 87 K CA 0.449 56.814 56.287 0.130 0.000 1.037 87 K CB 0.784 33.344 32.500 0.100 0.000 0.824 87 K HN 0.301 nan 8.250 nan 0.000 0.516 88 L N -1.217 120.073 121.223 0.111 0.000 2.389 88 L HA 0.394 4.735 4.340 0.002 0.000 0.249 88 L C 0.341 177.225 176.870 0.023 0.000 1.083 88 L CA -1.379 53.494 54.840 0.055 0.000 0.876 88 L CB 1.272 43.360 42.059 0.048 0.000 1.489 88 L HN -0.044 nan 8.230 nan 0.000 0.412 89 G N 0.291 109.079 108.800 -0.020 0.000 2.630 89 G HA2 0.384 4.346 3.960 0.002 0.000 0.236 89 G HA3 0.384 4.346 3.960 0.002 0.000 0.236 89 G C -0.623 174.233 174.900 -0.075 0.000 1.248 89 G CA -0.192 44.882 45.100 -0.043 0.000 0.844 89 G HN 0.352 nan 8.290 nan 0.000 0.588 90 I N 0.289 120.817 120.570 -0.070 0.000 2.404 90 I HA 0.173 4.344 4.170 0.002 0.000 0.293 90 I C 0.911 177.011 176.117 -0.029 0.000 0.992 90 I CA -0.420 60.830 61.300 -0.084 0.000 1.149 90 I CB 2.207 40.172 38.000 -0.060 0.000 1.315 90 I HN 0.467 nan 8.210 nan 0.000 0.446 91 S N 2.273 117.988 115.700 0.026 0.000 2.470 91 S HA 0.078 4.549 4.470 0.002 0.000 0.222 91 S C 0.016 174.703 174.600 0.145 0.000 1.024 91 S CA 0.452 58.702 58.200 0.084 0.000 0.931 91 S CB 0.004 63.302 63.200 0.163 0.000 0.791 91 S HN 0.731 nan 8.310 nan 0.000 0.513 92 D N -0.780 119.702 120.400 0.136 0.000 2.654 92 D HA 0.515 5.156 4.640 0.002 0.000 0.231 92 D C -1.710 174.658 176.300 0.114 0.000 1.239 92 D CA -0.298 53.813 54.000 0.184 0.000 0.790 92 D CB 2.126 43.105 40.800 0.299 0.000 1.480 92 D HN -0.054 nan 8.370 nan 0.000 0.442 93 V N 0.630 120.595 119.914 0.085 0.000 3.049 93 V HA 0.981 5.102 4.120 0.002 0.000 0.309 93 V C -1.537 174.608 176.094 0.085 0.000 1.148 93 V CA -0.086 62.246 62.300 0.052 0.000 0.990 93 V CB 1.698 33.495 31.823 -0.043 0.000 1.039 93 V HN 0.884 nan 8.190 nan 0.000 0.430 94 A N 4.158 127.042 122.820 0.107 0.000 2.572 94 A HA 0.849 5.171 4.320 0.002 0.000 0.295 94 A C -2.020 175.742 177.584 0.297 0.000 1.072 94 A CA -0.606 51.585 52.037 0.256 0.000 0.691 94 A CB 1.305 20.523 19.000 0.364 0.000 1.291 94 A HN 0.862 nan 8.150 nan 0.000 0.404 95 W N 1.258 122.768 121.300 0.350 0.000 2.512 95 W HA 0.554 5.214 4.660 0.001 0.000 0.335 95 W C 0.975 177.551 176.519 0.096 0.000 1.088 95 W CA 0.188 57.673 57.345 0.233 0.000 1.236 95 W CB 1.751 31.304 29.460 0.155 0.000 1.307 95 W HN 0.857 nan 8.180 nan 0.000 0.567 96 S N 0.183 115.807 115.700 -0.127 0.000 2.600 96 S HA 0.123 4.594 4.470 0.002 0.000 0.265 96 S C 0.904 175.459 174.600 -0.075 0.000 1.325 96 S CA -0.384 57.479 58.200 -0.562 0.000 1.002 96 S CB 1.281 63.957 63.200 -0.874 0.000 0.921 96 S HN 0.446 nan 8.310 nan 0.000 0.554 97 S N 1.162 116.813 115.700 -0.082 0.000 2.419 97 S HA -0.113 4.359 4.470 0.002 0.000 0.233 97 S C 1.364 175.961 174.600 -0.004 0.000 1.016 97 S CA 1.366 59.564 58.200 -0.004 0.000 0.974 97 S CB -0.577 62.619 63.200 -0.008 0.000 0.786 97 S HN 0.957 nan 8.310 nan 0.000 0.492 98 D N 0.191 120.579 120.400 -0.019 0.000 2.340 98 D HA 0.143 4.784 4.640 0.002 0.000 0.220 98 D C 0.405 176.737 176.300 0.053 0.000 1.039 98 D CA 0.394 54.399 54.000 0.008 0.000 0.866 98 D CB -0.366 40.434 40.800 -0.002 0.000 0.913 98 D HN 0.099 nan 8.370 nan 0.000 0.523 99 S N -0.770 114.990 115.700 0.100 0.000 3.261 99 S HA -0.195 4.276 4.470 0.002 0.000 0.287 99 S C 0.842 175.649 174.600 0.345 0.000 1.281 99 S CA 0.824 59.163 58.200 0.232 0.000 1.053 99 S CB -1.635 61.599 63.200 0.057 0.000 1.251 99 S HN 0.439 nan 8.310 nan 0.000 0.659 100 N N 0.206 119.018 118.700 0.187 0.000 2.356 100 N HA 0.314 5.055 4.740 0.002 0.000 0.178 100 N C 0.278 175.852 175.510 0.107 0.000 1.075 100 N CA 0.567 53.699 53.050 0.136 0.000 0.889 100 N CB 0.218 38.745 38.487 0.067 0.000 0.999 100 N HN 0.505 nan 8.380 nan 0.000 0.464 101 L N 0.597 121.864 121.223 0.072 0.000 2.341 101 L HA 0.552 4.893 4.340 0.002 0.000 0.267 101 L C -0.658 176.263 176.870 0.084 0.000 1.009 101 L CA -0.742 54.135 54.840 0.061 0.000 0.819 101 L CB 2.383 44.441 42.059 -0.001 0.000 1.323 101 L HN -0.253 nan 8.230 nan 0.000 0.425 102 L N 1.701 123.021 121.223 0.162 0.000 2.341 102 L HA 0.706 5.047 4.340 0.002 0.000 0.267 102 L C -0.754 176.385 176.870 0.448 0.000 1.009 102 L CA -0.874 54.066 54.840 0.167 0.000 0.819 102 L CB 2.541 44.505 42.059 -0.158 0.000 1.323 102 L HN 0.275 nan 8.230 nan 0.000 0.425 103 V N 1.318 121.460 119.914 0.379 0.000 2.680 103 V HA 0.775 4.896 4.120 0.002 0.000 0.309 103 V C -0.475 175.742 176.094 0.205 0.000 1.052 103 V CA -0.135 62.270 62.300 0.175 0.000 0.908 103 V CB 2.263 33.946 31.823 -0.234 0.000 1.001 103 V HN 0.890 nan 8.190 nan 0.000 0.431 104 S N 5.049 120.922 115.700 0.289 0.000 2.542 104 S HA 0.937 5.409 4.470 0.002 0.000 0.293 104 S C -0.538 174.178 174.600 0.193 0.000 1.089 104 S CA -0.302 58.073 58.200 0.293 0.000 0.961 104 S CB 1.925 65.439 63.200 0.523 0.000 1.062 104 S HN 1.698 nan 8.310 nan 0.000 0.483 105 A N 1.223 124.095 122.820 0.087 0.000 2.318 105 A HA 0.836 5.157 4.320 0.002 0.000 0.317 105 A C -0.178 177.366 177.584 -0.067 0.000 1.159 105 A CA -0.681 51.380 52.037 0.039 0.000 0.799 105 A CB 1.331 20.400 19.000 0.115 0.000 1.194 105 A HN 1.021 nan 8.150 nan 0.000 0.479 106 S N 0.787 116.402 115.700 -0.142 0.000 2.568 106 S HA 0.442 4.913 4.470 0.002 0.000 0.293 106 S C -0.059 174.538 174.600 -0.005 0.000 1.089 106 S CA -0.544 57.520 58.200 -0.226 0.000 0.945 106 S CB 1.266 64.046 63.200 -0.700 0.000 1.077 106 S HN 0.580 nan 8.310 nan 0.000 0.485 107 D N 1.709 122.119 120.400 0.017 0.000 2.309 107 D HA -0.076 4.566 4.640 0.002 0.000 0.212 107 D C 1.132 177.565 176.300 0.223 0.000 0.968 107 D CA 1.045 55.130 54.000 0.140 0.000 0.882 107 D CB -0.179 40.549 40.800 -0.119 0.000 0.918 107 D HN 0.773 nan 8.370 nan 0.000 0.503 108 D N 0.386 120.857 120.400 0.118 0.000 2.378 108 D HA -0.123 4.518 4.640 0.002 0.000 0.227 108 D C 0.392 176.765 176.300 0.122 0.000 1.012 108 D CA 0.219 54.297 54.000 0.131 0.000 0.905 108 D CB -0.178 40.714 40.800 0.154 0.000 0.895 108 D HN 0.103 nan 8.370 nan 0.000 0.532 109 K N -1.757 118.718 120.400 0.124 0.000 3.509 109 K HA -0.150 4.171 4.320 0.002 0.000 0.302 109 K C 0.066 176.750 176.600 0.140 0.000 1.355 109 K CA 1.253 57.608 56.287 0.114 0.000 0.953 109 K CB -2.604 29.947 32.500 0.084 0.000 1.321 109 K HN 0.560 nan 8.250 nan 0.000 0.461 110 T N -1.275 113.354 114.554 0.126 0.000 2.942 110 T HA 0.750 5.101 4.350 0.002 0.000 0.289 110 T C -0.181 174.579 174.700 0.099 0.000 1.044 110 T CA -1.127 61.032 62.100 0.099 0.000 1.023 110 T CB 1.942 70.862 68.868 0.087 0.000 1.123 110 T HN 0.073 nan 8.240 nan 0.000 0.512 111 L N 0.867 122.059 121.223 -0.052 0.000 2.330 111 L HA 0.669 5.010 4.340 0.002 0.000 0.271 111 L C 0.194 176.990 176.870 -0.123 0.000 1.013 111 L CA -0.736 54.071 54.840 -0.056 0.000 0.816 111 L CB 1.644 43.537 42.059 -0.277 0.000 1.287 111 L HN 0.668 nan 8.230 nan 0.000 0.435 112 K N 2.223 122.579 120.400 -0.073 0.000 2.324 112 K HA 0.652 4.973 4.320 0.002 0.000 0.253 112 K C -1.250 175.039 176.600 -0.518 0.000 0.932 112 K CA -0.517 55.481 56.287 -0.482 0.000 0.799 112 K CB 2.278 34.220 32.500 -0.930 0.000 1.154 112 K HN 0.411 nan 8.250 nan 0.000 0.425 113 I N 2.348 122.580 120.570 -0.563 0.000 2.331 113 I HA 0.327 4.499 4.170 0.002 0.000 0.292 113 I C -0.911 174.931 176.117 -0.457 0.000 0.998 113 I CA -0.634 60.479 61.300 -0.312 0.000 1.267 113 I CB 0.699 38.624 38.000 -0.125 0.000 1.386 113 I HN 0.404 nan 8.210 nan 0.000 0.476 114 W N 4.385 125.682 121.300 -0.005 0.000 2.666 114 W HA 0.312 4.975 4.660 0.005 0.000 0.334 114 W C -0.073 176.425 176.519 -0.035 0.000 1.051 114 W CA -0.638 56.679 57.345 -0.047 0.000 1.224 114 W CB 0.855 30.262 29.460 -0.088 0.000 1.405 114 W HN 0.334 nan 8.180 nan 0.000 0.513 115 D N 1.891 122.403 120.400 0.186 0.000 2.336 115 D HA 0.059 4.700 4.640 0.002 0.000 0.249 115 D C 0.951 177.292 176.300 0.068 0.000 1.213 115 D CA 0.154 54.214 54.000 0.100 0.000 0.870 115 D CB 1.834 42.669 40.800 0.058 0.000 1.076 115 D HN 0.238 nan 8.370 nan 0.000 0.483 116 V N 3.787 123.720 119.914 0.031 0.000 2.332 116 V HA -0.233 3.889 4.120 0.002 0.000 0.248 116 V C 2.512 178.548 176.094 -0.096 0.000 1.055 116 V CA 1.945 64.213 62.300 -0.053 0.000 1.038 116 V CB -0.504 31.329 31.823 0.017 0.000 0.651 116 V HN 0.598 nan 8.190 nan 0.000 0.450 117 S N 0.220 115.892 115.700 -0.046 0.000 2.355 117 S HA -0.165 4.306 4.470 0.002 0.000 0.222 117 S C 2.177 176.737 174.600 -0.067 0.000 1.031 117 S CA 2.051 60.215 58.200 -0.061 0.000 0.993 117 S CB -0.235 62.956 63.200 -0.015 0.000 0.859 117 S HN 0.808 nan 8.310 nan 0.000 0.453 118 S N -0.840 114.839 115.700 -0.034 0.000 2.486 118 S HA 0.371 4.842 4.470 0.002 0.000 0.220 118 S C 1.630 176.214 174.600 -0.027 0.000 1.011 118 S CA 0.937 59.122 58.200 -0.026 0.000 0.921 118 S CB -0.127 63.073 63.200 -0.001 0.000 0.785 118 S HN 1.246 nan 8.310 nan 0.000 0.517 119 G N 1.288 110.076 108.800 -0.020 0.000 2.162 119 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 119 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 119 G C -0.078 174.916 174.900 0.156 0.000 0.976 119 G CA 0.353 45.447 45.100 -0.010 0.000 0.655 119 G HN 0.604 nan 8.290 nan 0.000 0.533 120 K N -0.210 120.283 120.400 0.154 0.000 2.218 120 K HA 0.458 4.779 4.320 0.002 0.000 0.276 120 K C 0.643 177.358 176.600 0.192 0.000 1.022 120 K CA -0.308 56.076 56.287 0.162 0.000 0.946 120 K CB 1.439 33.972 32.500 0.055 0.000 1.000 120 K HN 0.257 nan 8.250 nan 0.000 0.468 121 C N 5.276 124.588 119.300 0.020 0.000 2.555 121 C HA 0.157 4.618 4.460 0.002 0.000 0.385 121 C C 1.704 176.522 174.990 -0.287 0.000 1.296 121 C CA -0.496 58.244 59.018 -0.464 0.000 1.757 121 C CB -1.585 25.720 27.740 -0.726 0.000 2.445 121 C HN 0.834 nan 8.230 nan 0.000 0.571 122 L N 4.133 125.196 121.223 -0.267 0.000 2.095 122 L HA 0.169 4.510 4.340 0.002 0.000 0.204 122 L C 1.237 177.998 176.870 -0.182 0.000 1.080 122 L CA 1.167 55.911 54.840 -0.160 0.000 0.759 122 L CB -0.396 41.608 42.059 -0.091 0.000 0.914 122 L HN 0.629 nan 8.230 nan 0.000 0.439 123 K N -0.540 119.702 120.400 -0.263 0.000 2.527 123 K HA 0.399 4.720 4.320 0.002 0.000 0.260 123 K C -1.240 175.164 176.600 -0.327 0.000 0.937 123 K CA -0.407 55.741 56.287 -0.232 0.000 0.826 123 K CB 2.599 35.003 32.500 -0.161 0.000 1.359 123 K HN -0.266 nan 8.250 nan 0.000 0.434 124 T N 2.460 116.856 114.554 -0.264 0.000 2.786 124 T HA 0.411 4.762 4.350 0.002 0.000 0.283 124 T C -0.165 174.388 174.700 -0.246 0.000 0.992 124 T CA -0.637 61.298 62.100 -0.275 0.000 0.954 124 T CB 0.526 69.263 68.868 -0.218 0.000 0.934 124 T HN 0.250 nan 8.240 nan 0.000 0.440 125 L N 4.353 125.352 121.223 -0.372 0.000 2.255 125 L HA 0.471 4.812 4.340 0.002 0.000 0.289 125 L C 0.337 176.970 176.870 -0.396 0.000 1.046 125 L CA -0.535 53.942 54.840 -0.605 0.000 0.816 125 L CB 0.415 41.654 42.059 -1.366 0.000 1.197 125 L HN 0.391 nan 8.230 nan 0.000 0.427 126 K N 2.008 122.384 120.400 -0.040 0.000 2.207 126 K HA 0.747 5.068 4.320 0.002 0.000 0.255 126 K C 0.523 177.318 176.600 0.324 0.000 0.941 126 K CA -0.337 56.022 56.287 0.120 0.000 0.825 126 K CB 2.369 34.909 32.500 0.067 0.000 1.119 126 K HN 0.705 nan 8.250 nan 0.000 0.430 127 G N 0.882 109.842 108.800 0.267 0.000 3.758 127 G HA2 -0.112 3.849 3.960 0.002 0.000 0.206 127 G HA3 -0.112 3.849 3.960 0.002 0.000 0.206 127 G C -0.281 174.659 174.900 0.066 0.000 0.946 127 G CA -0.512 44.674 45.100 0.143 0.000 0.885 127 G HN 0.548 nan 8.290 nan 0.000 0.392 128 H N 1.728 120.919 119.070 0.202 0.000 2.871 128 H HA 0.330 4.888 4.556 0.003 0.000 0.355 128 H C 1.572 176.928 175.328 0.047 0.000 1.092 128 H CA 1.244 57.357 56.048 0.108 0.000 1.420 128 H CB 1.631 31.469 29.762 0.126 0.000 1.400 128 H HN 0.362 nan 8.280 nan 0.000 0.604 129 S N 1.498 117.291 115.700 0.155 0.000 2.540 129 S HA 0.082 4.553 4.470 0.002 0.000 0.218 129 S C 0.696 175.287 174.600 -0.015 0.000 0.977 129 S CA -0.360 57.873 58.200 0.054 0.000 0.918 129 S CB 0.482 63.702 63.200 0.033 0.000 0.806 129 S HN 0.570 nan 8.310 nan 0.000 0.496 130 N N -0.369 118.311 118.700 -0.034 0.000 3.364 130 N HA 0.320 5.061 4.740 0.002 0.000 0.294 130 N C -1.801 173.580 175.510 -0.215 0.000 1.562 130 N CA -0.751 52.156 53.050 -0.238 0.000 0.862 130 N CB 0.368 38.694 38.487 -0.268 0.000 1.691 130 N HN 0.031 nan 8.380 nan 0.000 0.572 131 Y N 0.274 120.446 120.300 -0.214 0.000 2.904 131 Y HA 0.037 4.588 4.550 0.002 0.000 0.336 131 Y C 0.683 176.371 175.900 -0.353 0.000 1.263 131 Y CA -0.125 57.832 58.100 -0.237 0.000 1.547 131 Y CB -0.170 38.140 38.460 -0.249 0.000 1.272 131 Y HN -0.015 nan 8.280 nan 0.000 0.596 132 V N 5.167 125.075 119.914 -0.010 0.000 2.407 132 V HA 0.101 4.222 4.120 0.002 0.000 0.278 132 V C 0.298 176.500 176.094 0.180 0.000 1.037 132 V CA -0.405 61.848 62.300 -0.078 0.000 0.900 132 V CB 0.667 32.484 31.823 -0.011 0.000 0.983 132 V HN 0.656 nan 8.190 nan 0.000 0.459 133 F N 2.598 122.584 119.950 0.061 0.000 2.622 133 F HA 0.268 4.796 4.527 0.002 0.000 0.288 133 F C 0.964 176.832 175.800 0.114 0.000 1.120 133 F CA -0.694 57.368 58.000 0.103 0.000 1.423 133 F CB 0.154 39.237 39.000 0.138 0.000 1.127 133 F HN 0.654 nan 8.300 nan 0.000 0.588 134 C N -0.876 118.603 119.300 0.298 0.000 3.170 134 C HA 0.795 5.256 4.460 0.002 0.000 0.319 134 C C -0.500 174.618 174.990 0.214 0.000 1.260 134 C CA -1.688 57.485 59.018 0.257 0.000 1.374 134 C CB 1.090 28.963 27.740 0.223 0.000 1.739 134 C HN 0.446 nan 8.230 nan 0.000 0.479 135 C N 1.012 120.450 119.300 0.231 0.000 3.285 135 C HA 0.935 5.396 4.460 0.002 0.000 0.325 135 C C -1.224 173.909 174.990 0.239 0.000 1.304 135 C CA -0.435 58.699 59.018 0.192 0.000 1.319 135 C CB 0.707 28.518 27.740 0.117 0.000 1.640 135 C HN 1.209 nan 8.230 nan 0.000 0.477 136 N N -0.757 118.082 118.700 0.232 0.000 2.636 136 N HA 0.629 5.370 4.740 0.002 0.000 0.261 136 N C -1.618 174.089 175.510 0.329 0.000 1.195 136 N CA -0.443 52.819 53.050 0.353 0.000 0.902 136 N CB 1.320 40.100 38.487 0.488 0.000 1.627 136 N HN 0.674 nan 8.380 nan 0.000 0.491 137 F N 1.278 121.429 119.950 0.336 0.000 2.382 137 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 137 F C 1.132 176.982 175.800 0.083 0.000 1.121 137 F CA -0.469 57.659 58.000 0.214 0.000 1.183 137 F CB 0.553 39.638 39.000 0.142 0.000 1.207 137 F HN 0.482 nan 8.300 nan 0.000 0.555 138 N N 2.324 120.869 118.700 -0.258 0.000 2.399 138 N HA 0.142 4.883 4.740 0.002 0.000 0.250 138 N C -2.384 173.012 175.510 -0.190 0.000 1.272 138 N CA -1.797 50.771 53.050 -0.802 0.000 0.928 138 N CB -0.017 37.620 38.487 -1.417 0.000 1.158 138 N HN 0.145 nan 8.380 nan 0.000 0.463 139 P HA -0.139 nan 4.420 nan 0.000 0.216 139 P C 0.931 178.201 177.300 -0.049 0.000 1.153 139 P CA 1.828 64.902 63.100 -0.044 0.000 0.858 139 P CB 0.137 31.813 31.700 -0.041 0.000 0.789 140 Q N -1.157 118.594 119.800 -0.081 0.000 2.291 140 Q HA -0.027 4.315 4.340 0.002 0.000 0.206 140 Q C 1.026 177.009 176.000 -0.028 0.000 0.976 140 Q CA 1.139 56.911 55.803 -0.052 0.000 0.875 140 Q CB -0.738 27.966 28.738 -0.057 0.000 0.927 140 Q HN 0.029 nan 8.270 nan 0.000 0.450 141 S N 0.191 115.885 115.700 -0.010 0.000 3.476 141 S HA -0.169 4.302 4.470 0.002 0.000 0.309 141 S C 0.733 175.423 174.600 0.149 0.000 1.222 141 S CA 0.833 59.075 58.200 0.070 0.000 0.922 141 S CB -1.669 61.453 63.200 -0.130 0.000 1.023 141 S HN 0.790 nan 8.310 nan 0.000 0.591 142 N N 0.629 119.384 118.700 0.091 0.000 2.299 142 N HA 0.160 4.901 4.740 0.002 0.000 0.187 142 N C 0.203 175.784 175.510 0.118 0.000 1.099 142 N CA 0.133 53.241 53.050 0.097 0.000 0.867 142 N CB 0.157 38.671 38.487 0.044 0.000 0.974 142 N HN 0.545 nan 8.380 nan 0.000 0.477 143 L N 0.569 121.857 121.223 0.108 0.000 2.354 143 L HA 0.595 4.936 4.340 0.002 0.000 0.264 143 L C -0.697 176.269 176.870 0.160 0.000 1.008 143 L CA -0.955 53.963 54.840 0.130 0.000 0.819 143 L CB 2.524 44.642 42.059 0.098 0.000 1.339 143 L HN -0.165 nan 8.230 nan 0.000 0.420 144 I N 1.389 122.085 120.570 0.210 0.000 2.569 144 I HA 0.476 4.647 4.170 0.002 0.000 0.296 144 I C -0.771 175.606 176.117 0.434 0.000 1.028 144 I CA -0.814 60.589 61.300 0.172 0.000 1.082 144 I CB 2.577 40.511 38.000 -0.109 0.000 1.264 144 I HN 0.204 nan 8.210 nan 0.000 0.429 145 V N 5.607 125.781 119.914 0.433 0.000 2.581 145 V HA 0.761 4.882 4.120 0.002 0.000 0.303 145 V C -0.328 175.921 176.094 0.257 0.000 1.041 145 V CA 0.005 62.464 62.300 0.265 0.000 0.907 145 V CB 2.012 33.779 31.823 -0.093 0.000 0.994 145 V HN 0.878 nan 8.190 nan 0.000 0.442 146 S N 4.093 119.973 115.700 0.301 0.000 2.595 146 S HA 0.940 5.411 4.470 0.002 0.000 0.281 146 S C -0.407 174.334 174.600 0.234 0.000 1.117 146 S CA -0.218 58.177 58.200 0.325 0.000 0.873 146 S CB 1.860 65.404 63.200 0.572 0.000 1.108 146 S HN 1.409 nan 8.310 nan 0.000 0.477 147 G N -0.162 108.718 108.800 0.134 0.000 2.571 147 G HA2 0.679 4.640 3.960 0.002 0.000 0.304 147 G HA3 0.679 4.640 3.960 0.002 0.000 0.304 147 G C -1.195 173.643 174.900 -0.103 0.000 1.314 147 G CA -0.679 44.449 45.100 0.046 0.000 0.975 147 G HN 0.995 nan 8.290 nan 0.000 0.485 148 S N 0.515 116.090 115.700 -0.209 0.000 2.595 148 S HA 0.448 4.919 4.470 0.002 0.000 0.281 148 S C 0.578 174.988 174.600 -0.316 0.000 1.117 148 S CA -0.618 57.334 58.200 -0.412 0.000 0.873 148 S CB 1.264 64.039 63.200 -0.709 0.000 1.108 148 S HN 0.696 nan 8.310 nan 0.000 0.477 149 F N 2.603 122.097 119.950 -0.760 0.000 2.236 149 F HA -0.146 4.382 4.527 0.001 0.000 0.302 149 F C 1.864 177.530 175.800 -0.224 0.000 1.073 149 F CA 2.506 60.205 58.000 -0.502 0.000 1.336 149 F CB 0.017 38.670 39.000 -0.578 0.000 1.040 149 F HN 0.812 nan 8.300 nan 0.000 0.507 150 D N -0.215 120.174 120.400 -0.017 0.000 2.378 150 D HA -0.184 4.458 4.640 0.002 0.000 0.227 150 D C 0.632 176.919 176.300 -0.021 0.000 1.012 150 D CA 1.120 55.130 54.000 0.017 0.000 0.905 150 D CB -0.706 40.138 40.800 0.074 0.000 0.895 150 D HN 0.664 nan 8.370 nan 0.000 0.532 151 E N -1.726 118.442 120.200 -0.054 0.000 4.047 151 E HA -0.183 4.168 4.350 0.002 0.000 0.340 151 E C -0.359 176.267 176.600 0.043 0.000 0.720 151 E CA 0.828 57.224 56.400 -0.008 0.000 1.320 151 E CB -2.102 27.585 29.700 -0.022 0.000 1.685 151 E HN 0.514 nan 8.360 nan 0.000 0.416 152 S N -0.194 115.534 115.700 0.047 0.000 2.651 152 S HA 0.687 5.158 4.470 0.002 0.000 0.291 152 S C 0.027 174.665 174.600 0.063 0.000 1.141 152 S CA -0.739 57.483 58.200 0.037 0.000 1.027 152 S CB 2.575 65.799 63.200 0.041 0.000 1.043 152 S HN 0.079 nan 8.310 nan 0.000 0.530 153 V N 2.343 122.210 119.914 -0.079 0.000 2.459 153 V HA 0.548 4.669 4.120 0.002 0.000 0.295 153 V C 0.019 176.004 176.094 -0.181 0.000 1.029 153 V CA -0.691 61.538 62.300 -0.117 0.000 0.874 153 V CB 1.383 32.988 31.823 -0.364 0.000 0.985 153 V HN 0.894 nan 8.190 nan 0.000 0.438 154 R N 4.380 124.822 120.500 -0.097 0.000 2.637 154 R HA 0.716 5.058 4.340 0.002 0.000 0.291 154 R C -1.241 174.845 176.300 -0.357 0.000 0.963 154 R CA -0.729 55.136 56.100 -0.391 0.000 0.901 154 R CB 2.434 32.296 30.300 -0.730 0.000 1.160 154 R HN 0.574 nan 8.270 nan 0.000 0.457 155 I N 1.971 122.264 120.570 -0.462 0.000 2.406 155 I HA 0.369 4.540 4.170 0.002 0.000 0.290 155 I C -1.011 174.933 176.117 -0.287 0.000 0.999 155 I CA -0.565 60.617 61.300 -0.197 0.000 1.124 155 I CB 1.192 39.146 38.000 -0.076 0.000 1.289 155 I HN 0.383 nan 8.210 nan 0.000 0.441 156 W N 3.832 125.141 121.300 0.015 0.000 2.761 156 W HA 0.364 5.023 4.660 -0.001 0.000 0.340 156 W C -0.402 176.124 176.519 0.012 0.000 1.072 156 W CA -0.613 56.727 57.345 -0.007 0.000 1.215 156 W CB 1.026 30.471 29.460 -0.025 0.000 1.420 156 W HN 0.338 nan 8.180 nan 0.000 0.519 157 D N 1.017 121.566 120.400 0.248 0.000 2.325 157 D HA 0.184 4.825 4.640 0.002 0.000 0.251 157 D C 0.749 177.140 176.300 0.152 0.000 1.196 157 D CA -0.013 54.082 54.000 0.158 0.000 0.866 157 D CB 1.582 42.444 40.800 0.103 0.000 1.101 157 D HN 0.177 nan 8.370 nan 0.000 0.476 158 V N 4.909 124.907 119.914 0.141 0.000 2.343 158 V HA -0.213 3.908 4.120 0.002 0.000 0.247 158 V C 2.403 178.553 176.094 0.093 0.000 1.051 158 V CA 1.610 63.991 62.300 0.136 0.000 1.036 158 V CB -0.528 31.427 31.823 0.220 0.000 0.654 158 V HN 0.691 nan 8.190 nan 0.000 0.451 159 K N 0.237 120.686 120.400 0.081 0.000 2.032 159 K HA -0.215 4.106 4.320 0.002 0.000 0.209 159 K C 2.110 178.734 176.600 0.041 0.000 1.048 159 K CA 2.195 58.514 56.287 0.054 0.000 0.927 159 K CB -0.195 32.333 32.500 0.046 0.000 0.712 159 K HN 0.683 nan 8.250 nan 0.000 0.441 160 T N -4.404 110.179 114.554 0.049 0.000 3.015 160 T HA 0.209 4.560 4.350 0.002 0.000 0.250 160 T C 1.316 176.044 174.700 0.046 0.000 1.057 160 T CA 0.627 62.751 62.100 0.041 0.000 1.066 160 T CB 0.542 69.435 68.868 0.043 0.000 0.959 160 T HN 0.387 nan 8.240 nan 0.000 0.488 161 G N 2.600 111.441 108.800 0.068 0.000 2.162 161 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 161 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 161 G C 0.003 175.023 174.900 0.199 0.000 0.976 161 G CA 0.477 45.623 45.100 0.077 0.000 0.655 161 G HN 1.019 nan 8.290 nan 0.000 0.533 162 K N -0.390 120.119 120.400 0.181 0.000 2.185 162 K HA 0.558 4.879 4.320 0.002 0.000 0.271 162 K C 0.376 177.097 176.600 0.202 0.000 1.013 162 K CA -0.404 55.991 56.287 0.179 0.000 0.943 162 K CB 1.404 33.948 32.500 0.074 0.000 0.998 162 K HN 0.325 nan 8.250 nan 0.000 0.468 163 C N 5.458 124.781 119.300 0.039 0.000 2.624 163 C HA 0.187 4.648 4.460 0.002 0.000 0.397 163 C C 1.606 176.432 174.990 -0.273 0.000 1.331 163 C CA -0.611 58.156 59.018 -0.419 0.000 1.716 163 C CB -1.669 25.575 27.740 -0.827 0.000 2.452 163 C HN 0.952 nan 8.230 nan 0.000 0.586 164 L N 3.927 125.002 121.223 -0.246 0.000 2.162 164 L HA 0.197 4.539 4.340 0.002 0.000 0.205 164 L C 1.061 177.820 176.870 -0.185 0.000 1.086 164 L CA 1.059 55.809 54.840 -0.151 0.000 0.778 164 L CB -0.374 41.639 42.059 -0.076 0.000 0.928 164 L HN 0.620 nan 8.230 nan 0.000 0.446 165 K N -0.610 119.628 120.400 -0.269 0.000 2.523 165 K HA 0.407 4.729 4.320 0.002 0.000 0.257 165 K C -1.202 175.190 176.600 -0.345 0.000 0.932 165 K CA -0.400 55.738 56.287 -0.248 0.000 0.812 165 K CB 2.541 34.930 32.500 -0.185 0.000 1.326 165 K HN -0.283 nan 8.250 nan 0.000 0.433 166 T N 2.963 117.343 114.554 -0.291 0.000 2.791 166 T HA 0.395 4.746 4.350 0.002 0.000 0.288 166 T C -0.378 174.173 174.700 -0.248 0.000 0.999 166 T CA -0.672 61.250 62.100 -0.298 0.000 0.952 166 T CB 0.315 69.027 68.868 -0.259 0.000 0.938 166 T HN 0.246 nan 8.240 nan 0.000 0.444 167 L N 5.699 126.736 121.223 -0.311 0.000 2.275 167 L HA 0.386 4.727 4.340 0.002 0.000 0.288 167 L C -1.749 174.963 176.870 -0.263 0.000 1.046 167 L CA -2.320 52.298 54.840 -0.370 0.000 0.805 167 L CB 1.069 42.656 42.059 -0.786 0.000 1.193 167 L HN 0.350 nan 8.230 nan 0.000 0.426 168 P HA 0.073 nan 4.420 nan 0.000 0.230 168 P C 0.490 177.776 177.300 -0.024 0.000 1.791 168 P CA -0.067 62.996 63.100 -0.061 0.000 1.020 168 P CB 0.689 32.377 31.700 -0.022 0.000 1.977 169 A N 1.219 123.981 122.820 -0.097 0.000 1.929 169 A HA -0.029 4.292 4.320 0.002 0.000 0.216 169 A C 0.938 178.337 177.584 -0.308 0.000 1.176 169 A CA 1.156 53.135 52.037 -0.098 0.000 0.628 169 A CB -0.411 18.454 19.000 -0.225 0.000 0.816 169 A HN 0.425 nan 8.150 nan 0.000 0.444 170 H N -2.590 116.527 119.070 0.078 0.000 2.966 170 H HA 0.356 4.913 4.556 0.002 0.000 0.330 170 H C -0.267 175.065 175.328 0.006 0.000 1.292 170 H CA 0.139 56.212 56.048 0.043 0.000 1.127 170 H CB 1.250 31.027 29.762 0.024 0.000 1.863 170 H HN 0.220 nan 8.280 nan 0.000 0.543 171 S N -0.151 115.632 115.700 0.139 0.000 2.663 171 S HA 0.287 4.758 4.470 0.002 0.000 0.243 171 S C -0.162 174.446 174.600 0.014 0.000 1.009 171 S CA -0.361 57.869 58.200 0.050 0.000 0.988 171 S CB 0.420 63.640 63.200 0.034 0.000 0.896 171 S HN 0.457 nan 8.310 nan 0.000 0.502 172 D N 0.787 121.197 120.400 0.018 0.000 2.665 172 D HA 0.395 5.036 4.640 0.002 0.000 0.287 172 D C -3.259 173.015 176.300 -0.044 0.000 1.266 172 D CA -1.516 52.458 54.000 -0.043 0.000 0.830 172 D CB 1.600 42.411 40.800 0.018 0.000 1.356 172 D HN -0.119 nan 8.370 nan 0.000 0.437 173 P HA -0.012 nan 4.420 nan 0.000 0.264 173 P C -0.334 177.040 177.300 0.124 0.000 1.179 173 P CA -0.016 63.108 63.100 0.040 0.000 0.763 173 P CB 0.488 32.349 31.700 0.268 0.000 0.806 174 V N 3.059 123.023 119.914 0.083 0.000 2.408 174 V HA 0.057 4.179 4.120 0.002 0.000 0.267 174 V C 1.470 177.631 176.094 0.111 0.000 1.047 174 V CA 0.564 62.858 62.300 -0.011 0.000 0.937 174 V CB 0.556 32.398 31.823 0.031 0.000 0.999 174 V HN 0.685 nan 8.190 nan 0.000 0.472 175 S N 3.250 118.874 115.700 -0.127 0.000 2.486 175 S HA 0.488 4.959 4.470 0.002 0.000 0.220 175 S C 0.646 175.205 174.600 -0.069 0.000 1.011 175 S CA 0.377 58.507 58.200 -0.116 0.000 0.921 175 S CB 0.374 63.245 63.200 -0.547 0.000 0.785 175 S HN 1.171 nan 8.310 nan 0.000 0.517 176 A N 0.696 123.448 122.820 -0.114 0.000 2.604 176 A HA 0.701 5.022 4.320 0.002 0.000 0.295 176 A C -1.102 176.439 177.584 -0.073 0.000 1.067 176 A CA -0.467 51.507 52.037 -0.106 0.000 0.683 176 A CB 1.503 20.291 19.000 -0.354 0.000 1.281 176 A HN 1.113 nan 8.150 nan 0.000 0.407 177 V N -0.586 119.333 119.914 0.008 0.000 2.851 177 V HA 0.908 5.029 4.120 0.002 0.000 0.307 177 V C -1.035 175.142 176.094 0.138 0.000 1.129 177 V CA -0.528 61.786 62.300 0.024 0.000 0.932 177 V CB 1.406 33.236 31.823 0.013 0.000 1.024 177 V HN 1.606 nan 8.190 nan 0.000 0.426 178 H N 2.910 121.965 119.070 -0.026 0.000 3.029 178 H HA 0.728 5.286 4.556 0.003 0.000 0.358 178 H C -1.962 173.482 175.328 0.194 0.000 1.129 178 H CA -0.799 55.331 56.048 0.136 0.000 1.230 178 H CB 1.820 31.674 29.762 0.153 0.000 1.827 178 H HN 0.676 nan 8.280 nan 0.000 0.530 179 F N 3.091 123.005 119.950 -0.060 0.000 2.377 179 F HA 0.230 4.758 4.527 0.002 0.000 0.328 179 F C 1.101 176.710 175.800 -0.318 0.000 1.094 179 F CA -0.402 57.561 58.000 -0.062 0.000 1.093 179 F CB 0.750 39.729 39.000 -0.035 0.000 1.214 179 F HN 0.667 nan 8.300 nan 0.000 0.518 180 N N 1.615 120.145 118.700 -0.282 0.000 2.379 180 N HA 0.126 4.867 4.740 0.002 0.000 0.260 180 N C 0.896 176.264 175.510 -0.238 0.000 1.254 180 N CA -0.523 52.128 53.050 -0.666 0.000 0.958 180 N CB 0.259 38.017 38.487 -1.215 0.000 1.208 180 N HN 0.661 nan 8.380 nan 0.000 0.532 181 R N -0.825 119.563 120.500 -0.188 0.000 2.127 181 R HA -0.170 4.171 4.340 0.002 0.000 0.238 181 R C 0.353 176.615 176.300 -0.063 0.000 1.134 181 R CA 2.120 58.177 56.100 -0.072 0.000 0.975 181 R CB -0.240 30.032 30.300 -0.046 0.000 0.865 181 R HN 0.820 nan 8.270 nan 0.000 0.447 182 D N -2.283 118.067 120.400 -0.083 0.000 2.349 182 D HA 0.101 4.742 4.640 0.002 0.000 0.214 182 D C 1.048 177.320 176.300 -0.047 0.000 1.063 182 D CA 0.713 54.679 54.000 -0.055 0.000 0.847 182 D CB 0.500 41.273 40.800 -0.046 0.000 0.933 182 D HN 0.318 nan 8.370 nan 0.000 0.513 183 G N 0.273 109.049 108.800 -0.040 0.000 2.176 183 G HA2 -0.365 3.597 3.960 0.002 0.000 0.253 183 G HA3 -0.365 3.597 3.960 0.002 0.000 0.253 183 G C 1.220 176.191 174.900 0.119 0.000 0.979 183 G CA 0.820 45.919 45.100 -0.003 0.000 0.641 183 G HN 0.704 nan 8.290 nan 0.000 0.530 184 S N -0.717 115.019 115.700 0.060 0.000 2.496 184 S HA 0.537 5.009 4.470 0.002 0.000 0.224 184 S C 0.885 175.553 174.600 0.114 0.000 0.996 184 S CA 0.719 58.966 58.200 0.077 0.000 0.927 184 S CB 0.196 63.414 63.200 0.030 0.000 0.774 184 S HN 0.654 nan 8.310 nan 0.000 0.524 185 L N 0.747 122.027 121.223 0.096 0.000 2.354 185 L HA 0.663 5.004 4.340 0.002 0.000 0.264 185 L C -0.887 176.091 176.870 0.181 0.000 1.008 185 L CA -1.003 53.909 54.840 0.120 0.000 0.819 185 L CB 2.047 44.135 42.059 0.048 0.000 1.339 185 L HN 0.091 nan 8.230 nan 0.000 0.420 186 I N 1.705 122.393 120.570 0.195 0.000 2.509 186 I HA 0.459 4.630 4.170 0.002 0.000 0.293 186 I C -0.692 175.584 176.117 0.265 0.000 1.020 186 I CA -0.850 60.509 61.300 0.099 0.000 1.088 186 I CB 2.487 40.392 38.000 -0.159 0.000 1.267 186 I HN 0.209 nan 8.210 nan 0.000 0.430 187 V N 5.788 125.774 119.914 0.120 0.000 2.483 187 V HA 0.706 4.827 4.120 0.002 0.000 0.295 187 V C -0.176 175.912 176.094 -0.011 0.000 1.035 187 V CA -0.008 62.221 62.300 -0.119 0.000 0.896 187 V CB 1.940 33.347 31.823 -0.694 0.000 0.986 187 V HN 0.882 nan 8.190 nan 0.000 0.447 188 S N 4.423 120.191 115.700 0.114 0.000 2.599 188 S HA 0.901 5.372 4.470 0.002 0.000 0.294 188 S C -0.545 174.070 174.600 0.024 0.000 1.094 188 S CA -0.265 58.012 58.200 0.128 0.000 0.931 188 S CB 1.972 65.397 63.200 0.375 0.000 1.093 188 S HN 1.358 nan 8.310 nan 0.000 0.488 189 S N 0.366 115.961 115.700 -0.174 0.000 2.599 189 S HA 0.882 5.353 4.470 0.002 0.000 0.287 189 S C -0.637 173.603 174.600 -0.599 0.000 1.105 189 S CA -0.714 57.279 58.200 -0.345 0.000 0.899 189 S CB 1.545 64.544 63.200 -0.335 0.000 1.100 189 S HN 1.245 nan 8.310 nan 0.000 0.482 190 S N -0.441 114.860 115.700 -0.664 0.000 2.579 190 S HA 0.527 4.998 4.470 0.002 0.000 0.272 190 S C -0.625 173.685 174.600 -0.483 0.000 1.141 190 S CA -0.641 57.162 58.200 -0.663 0.000 0.843 190 S CB 0.579 63.252 63.200 -0.878 0.000 1.122 190 S HN 0.648 nan 8.310 nan 0.000 0.468 191 Y N 1.549 121.771 120.300 -0.130 0.000 2.569 191 Y HA -0.045 4.506 4.550 0.002 0.000 0.293 191 Y C 2.083 177.943 175.900 -0.068 0.000 1.144 191 Y CA 1.232 59.285 58.100 -0.079 0.000 1.321 191 Y CB -0.363 38.066 38.460 -0.052 0.000 0.982 191 Y HN 0.771 nan 8.280 nan 0.000 0.558 192 D N -1.127 119.279 120.400 0.011 0.000 2.378 192 D HA -0.014 4.627 4.640 0.002 0.000 0.222 192 D C 1.915 178.219 176.300 0.006 0.000 0.980 192 D CA 1.055 55.069 54.000 0.024 0.000 0.907 192 D CB -0.398 40.437 40.800 0.057 0.000 0.899 192 D HN 0.323 nan 8.370 nan 0.000 0.527 193 G N -0.486 108.294 108.800 -0.034 0.000 2.175 193 G HA2 -0.215 3.747 3.960 0.002 0.000 0.244 193 G HA3 -0.215 3.747 3.960 0.002 0.000 0.244 193 G C -0.018 174.845 174.900 -0.062 0.000 0.982 193 G CA 0.208 45.285 45.100 -0.039 0.000 0.641 193 G HN 0.400 nan 8.290 nan 0.000 0.527 194 L N 0.039 121.230 121.223 -0.054 0.000 2.331 194 L HA 0.679 5.020 4.340 0.002 0.000 0.275 194 L C 0.254 177.084 176.870 -0.066 0.000 1.022 194 L CA -1.061 53.758 54.840 -0.034 0.000 0.812 194 L CB 1.964 44.083 42.059 0.100 0.000 1.257 194 L HN 0.175 nan 8.230 nan 0.000 0.435 195 C N 1.994 121.212 119.300 -0.136 0.000 2.379 195 C HA 0.606 5.067 4.460 0.002 0.000 0.323 195 C C 0.105 175.002 174.990 -0.154 0.000 1.262 195 C CA -0.657 58.269 59.018 -0.153 0.000 1.581 195 C CB 1.449 29.012 27.740 -0.296 0.000 2.221 195 C HN 0.761 nan 8.230 nan 0.000 0.497 196 R N 2.760 123.201 120.500 -0.098 0.000 2.686 196 R HA 0.688 5.029 4.340 0.002 0.000 0.286 196 R C -1.178 174.874 176.300 -0.414 0.000 0.969 196 R CA -0.657 55.242 56.100 -0.336 0.000 0.898 196 R CB 1.619 31.635 30.300 -0.473 0.000 1.183 196 R HN 0.532 nan 8.270 nan 0.000 0.456 197 I N 2.180 122.418 120.570 -0.553 0.000 2.378 197 I HA 0.338 4.509 4.170 0.002 0.000 0.291 197 I C -0.776 175.061 176.117 -0.466 0.000 0.992 197 I CA -0.684 60.395 61.300 -0.367 0.000 1.154 197 I CB 1.200 39.029 38.000 -0.286 0.000 1.315 197 I HN 0.509 nan 8.210 nan 0.000 0.448 198 W N 3.523 124.792 121.300 -0.051 0.000 2.666 198 W HA 0.349 5.010 4.660 0.002 0.000 0.334 198 W C -0.067 176.449 176.519 -0.004 0.000 1.051 198 W CA -0.620 56.701 57.345 -0.040 0.000 1.224 198 W CB 0.909 30.330 29.460 -0.065 0.000 1.405 198 W HN 0.404 nan 8.180 nan 0.000 0.513 199 D N 0.802 121.339 120.400 0.228 0.000 2.317 199 D HA 0.157 4.798 4.640 0.002 0.000 0.252 199 D C 1.078 177.482 176.300 0.173 0.000 1.174 199 D CA 0.415 54.511 54.000 0.160 0.000 0.866 199 D CB 1.382 42.248 40.800 0.109 0.000 1.127 199 D HN 0.321 nan 8.370 nan 0.000 0.467 200 T N 2.895 117.552 114.554 0.171 0.000 2.652 200 T HA -0.183 4.168 4.350 0.002 0.000 0.267 200 T C 1.848 176.625 174.700 0.128 0.000 1.039 200 T CA 1.580 63.792 62.100 0.188 0.000 1.153 200 T CB -0.310 68.734 68.868 0.294 0.000 0.863 200 T HN 0.582 nan 8.240 nan 0.000 0.428 201 A N 1.576 124.457 122.820 0.102 0.000 1.902 201 A HA -0.083 4.238 4.320 0.002 0.000 0.217 201 A C 2.515 180.130 177.584 0.052 0.000 1.181 201 A CA 2.158 54.236 52.037 0.068 0.000 0.623 201 A CB -0.610 18.422 19.000 0.054 0.000 0.818 201 A HN 0.609 nan 8.150 nan 0.000 0.443 202 S N -2.844 112.893 115.700 0.061 0.000 2.503 202 S HA 0.394 4.865 4.470 0.002 0.000 0.215 202 S C 1.491 176.126 174.600 0.058 0.000 1.003 202 S CA 1.143 59.373 58.200 0.051 0.000 0.910 202 S CB -0.029 63.203 63.200 0.052 0.000 0.790 202 S HN 1.920 nan 8.310 nan 0.000 0.514 203 G N 1.188 110.039 108.800 0.085 0.000 2.155 203 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 203 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 203 G C -0.125 174.921 174.900 0.244 0.000 0.983 203 G CA 0.236 45.393 45.100 0.095 0.000 0.676 203 G HN 0.541 nan 8.290 nan 0.000 0.528 204 Q N -0.444 119.486 119.800 0.216 0.000 2.293 204 Q HA 0.411 4.752 4.340 0.002 0.000 0.251 204 Q C 0.632 176.740 176.000 0.178 0.000 0.930 204 Q CA -0.507 55.412 55.803 0.193 0.000 0.893 204 Q CB 1.537 30.323 28.738 0.081 0.000 1.215 204 Q HN 0.449 nan 8.270 nan 0.000 0.425 205 C N 4.770 124.045 119.300 -0.041 0.000 2.555 205 C HA 0.236 4.698 4.460 0.002 0.000 0.385 205 C C 1.685 176.481 174.990 -0.323 0.000 1.296 205 C CA -0.329 58.351 59.018 -0.564 0.000 1.757 205 C CB -1.377 25.829 27.740 -0.891 0.000 2.445 205 C HN 0.850 nan 8.230 nan 0.000 0.571 206 L N 3.232 124.281 121.223 -0.290 0.000 2.354 206 L HA 0.228 4.570 4.340 0.002 0.000 0.212 206 L C 0.677 177.456 176.870 -0.152 0.000 1.091 206 L CA 0.750 55.501 54.840 -0.148 0.000 0.828 206 L CB -0.356 41.668 42.059 -0.058 0.000 0.973 206 L HN 0.543 nan 8.230 nan 0.000 0.461 207 K N -0.254 120.000 120.400 -0.243 0.000 2.561 207 K HA 0.337 4.658 4.320 0.002 0.000 0.254 207 K C -1.264 175.168 176.600 -0.280 0.000 0.942 207 K CA -0.175 56.003 56.287 -0.183 0.000 0.818 207 K CB 1.883 34.350 32.500 -0.054 0.000 1.306 207 K HN -0.276 nan 8.250 nan 0.000 0.435 208 T N 4.419 118.837 114.554 -0.227 0.000 2.770 208 T HA 0.491 4.842 4.350 0.002 0.000 0.283 208 T C -0.539 174.038 174.700 -0.205 0.000 0.988 208 T CA -0.609 61.351 62.100 -0.234 0.000 0.957 208 T CB 0.388 69.134 68.868 -0.205 0.000 0.930 208 T HN 0.359 nan 8.240 nan 0.000 0.443 209 L N 5.176 126.238 121.223 -0.268 0.000 2.289 209 L HA 0.671 5.012 4.340 0.002 0.000 0.285 209 L C 0.085 176.758 176.870 -0.329 0.000 1.049 209 L CA -0.891 53.719 54.840 -0.384 0.000 0.804 209 L CB 0.880 42.541 42.059 -0.663 0.000 1.195 209 L HN 0.625 nan 8.230 nan 0.000 0.428 210 I N -0.800 119.615 120.570 -0.258 0.000 2.785 210 I HA 0.630 4.801 4.170 0.002 0.000 0.302 210 I C -1.306 174.777 176.117 -0.057 0.000 1.069 210 I CA -0.627 60.592 61.300 -0.134 0.000 1.045 210 I CB 2.561 40.519 38.000 -0.070 0.000 1.236 210 I HN 0.501 nan 8.210 nan 0.000 0.429 211 D N 2.944 123.341 120.400 -0.004 0.000 2.738 211 D HA 0.204 4.845 4.640 0.002 0.000 0.237 211 D C -0.323 176.002 176.300 0.042 0.000 1.123 211 D CA -0.314 53.727 54.000 0.069 0.000 0.856 211 D CB 2.562 43.422 40.800 0.100 0.000 1.552 211 D HN 0.638 nan 8.370 nan 0.000 0.480 212 D N 1.353 121.782 120.400 0.049 0.000 2.178 212 D HA -0.113 4.529 4.640 0.002 0.000 0.201 212 D C 0.750 177.064 176.300 0.023 0.000 0.980 212 D CA 1.066 55.084 54.000 0.031 0.000 0.842 212 D CB 0.274 41.092 40.800 0.030 0.000 0.948 212 D HN 0.409 nan 8.370 nan 0.000 0.472 213 D N -0.442 119.974 120.400 0.027 0.000 2.349 213 D HA -0.030 4.611 4.640 0.002 0.000 0.215 213 D C 0.178 176.488 176.300 0.018 0.000 1.016 213 D CA 0.088 54.099 54.000 0.020 0.000 0.870 213 D CB -0.167 40.645 40.800 0.020 0.000 0.917 213 D HN 0.007 nan 8.370 nan 0.000 0.524 214 N N 0.349 119.061 118.700 0.019 0.000 2.740 214 N HA -0.113 4.628 4.740 0.002 0.000 0.248 214 N C -2.480 173.039 175.510 0.014 0.000 1.062 214 N CA 0.192 53.249 53.050 0.012 0.000 0.704 214 N CB -0.506 37.985 38.487 0.008 0.000 0.968 214 N HN 0.167 nan 8.380 nan 0.000 0.547 215 P HA 0.235 nan 4.420 nan 0.000 0.271 215 P C -2.562 174.751 177.300 0.021 0.000 1.216 215 P CA -0.925 62.190 63.100 0.024 0.000 0.776 215 P CB 0.202 31.919 31.700 0.028 0.000 0.881 216 P HA -0.036 nan 4.420 nan 0.000 0.262 216 P C -0.418 176.876 177.300 -0.010 0.000 1.182 216 P CA 0.458 63.599 63.100 0.069 0.000 0.761 216 P CB 0.147 31.988 31.700 0.234 0.000 0.795 217 V N 3.357 123.186 119.914 -0.141 0.000 2.364 217 V HA 0.104 4.225 4.120 0.002 0.000 0.272 217 V C 1.319 177.195 176.094 -0.362 0.000 1.036 217 V CA 0.344 62.531 62.300 -0.189 0.000 0.880 217 V CB 0.714 32.414 31.823 -0.206 0.000 0.991 217 V HN 0.654 nan 8.190 nan 0.000 0.460 218 S N 3.624 119.204 115.700 -0.200 0.000 2.517 218 S HA 0.318 4.790 4.470 0.002 0.000 0.214 218 S C -0.127 174.428 174.600 -0.075 0.000 0.991 218 S CA -0.058 58.024 58.200 -0.197 0.000 0.906 218 S CB 0.146 63.391 63.200 0.074 0.000 0.789 218 S HN 0.615 nan 8.310 nan 0.000 0.513 219 F N -0.072 119.744 119.950 -0.224 0.000 2.688 219 F HA 0.657 5.186 4.527 0.002 0.000 0.308 219 F C -1.740 173.974 175.800 -0.142 0.000 1.117 219 F CA -0.895 56.976 58.000 -0.214 0.000 0.976 219 F CB 1.635 40.505 39.000 -0.217 0.000 1.291 219 F HN -0.059 nan 8.300 nan 0.000 0.439 220 V N 4.967 124.138 119.914 -1.237 0.000 3.120 220 V HA 0.808 4.929 4.120 0.002 0.000 0.303 220 V C -2.013 173.483 176.094 -0.997 0.000 1.238 220 V CA -0.483 61.309 62.300 -0.846 0.000 1.008 220 V CB 2.466 34.021 31.823 -0.446 0.000 1.064 220 V HN 1.012 nan 8.190 nan 0.000 0.434 221 K N 3.522 123.652 120.400 -0.451 0.000 2.568 221 K HA 0.571 4.892 4.320 0.002 0.000 0.273 221 K C -1.694 174.980 176.600 0.123 0.000 0.951 221 K CA -0.771 55.397 56.287 -0.198 0.000 0.854 221 K CB 1.481 33.856 32.500 -0.207 0.000 1.424 221 K HN 0.334 nan 8.250 nan 0.000 0.427 222 F N 1.842 122.084 119.950 0.487 0.000 2.450 222 F HA 0.151 4.679 4.527 0.002 0.000 0.339 222 F C 1.277 177.210 175.800 0.221 0.000 1.146 222 F CA 0.339 58.550 58.000 0.351 0.000 1.267 222 F CB 1.101 40.268 39.000 0.278 0.000 1.178 222 F HN 0.687 nan 8.300 nan 0.000 0.585 223 S N 2.053 117.877 115.700 0.207 0.000 2.589 223 S HA 0.170 4.641 4.470 0.002 0.000 0.265 223 S C -1.905 172.574 174.600 -0.201 0.000 1.342 223 S CA -1.007 56.838 58.200 -0.592 0.000 1.005 223 S CB 0.819 63.833 63.200 -0.310 0.000 0.909 223 S HN 0.395 nan 8.310 nan 0.000 0.555 224 P HA -0.159 nan 4.420 nan 0.000 0.216 224 P C 1.070 178.361 177.300 -0.016 0.000 1.150 224 P CA 1.519 64.585 63.100 -0.056 0.000 0.843 224 P CB -0.226 31.449 31.700 -0.042 0.000 0.787 225 N N -1.252 117.435 118.700 -0.022 0.000 2.461 225 N HA 0.025 4.766 4.740 0.002 0.000 0.188 225 N C 1.275 176.765 175.510 -0.034 0.000 1.134 225 N CA 1.055 54.094 53.050 -0.017 0.000 0.878 225 N CB -1.208 37.275 38.487 -0.006 0.000 0.972 225 N HN 0.181 nan 8.380 nan 0.000 0.456 226 G N 0.346 109.149 108.800 0.006 0.000 2.168 226 G HA2 -0.364 3.597 3.960 0.002 0.000 0.263 226 G HA3 -0.364 3.597 3.960 0.002 0.000 0.263 226 G C 0.879 175.867 174.900 0.146 0.000 0.977 226 G CA 0.720 45.827 45.100 0.013 0.000 0.659 226 G HN 0.505 nan 8.290 nan 0.000 0.533 227 K N -1.337 119.036 120.400 -0.044 0.000 2.314 227 K HA 0.229 4.550 4.320 0.002 0.000 0.198 227 K C 0.246 176.608 176.600 -0.397 0.000 1.045 227 K CA 0.627 56.702 56.287 -0.353 0.000 0.988 227 K CB 0.300 32.355 32.500 -0.742 0.000 0.783 227 K HN 0.495 nan 8.250 nan 0.000 0.484 228 Y N 0.286 120.815 120.300 0.382 0.000 2.598 228 Y HA 0.427 4.979 4.550 0.003 0.000 0.340 228 Y C -0.012 176.216 175.900 0.546 0.000 1.038 228 Y CA -1.931 56.427 58.100 0.430 0.000 1.100 228 Y CB 1.032 39.686 38.460 0.324 0.000 1.281 228 Y HN -0.144 nan 8.280 nan 0.000 0.488 229 I N 0.293 121.253 120.570 0.650 0.000 2.646 229 I HA 0.702 4.873 4.170 0.002 0.000 0.299 229 I C -1.590 174.798 176.117 0.451 0.000 1.036 229 I CA -1.170 60.350 61.300 0.367 0.000 1.074 229 I CB 2.012 40.013 38.000 0.002 0.000 1.258 229 I HN 0.419 nan 8.210 nan 0.000 0.430 230 L N 5.362 126.820 121.223 0.392 0.000 2.287 230 L HA 0.882 5.223 4.340 0.002 0.000 0.287 230 L C -0.370 176.602 176.870 0.170 0.000 1.022 230 L CA -0.206 54.810 54.840 0.294 0.000 0.814 230 L CB 1.028 43.188 42.059 0.170 0.000 1.217 230 L HN 0.904 nan 8.230 nan 0.000 0.420 231 A N 4.473 127.411 122.820 0.197 0.000 2.355 231 A HA 0.921 5.242 4.320 0.002 0.000 0.317 231 A C -0.723 176.948 177.584 0.144 0.000 1.094 231 A CA -0.208 51.896 52.037 0.111 0.000 0.764 231 A CB 1.309 20.349 19.000 0.067 0.000 1.230 231 A HN 0.982 nan 8.150 nan 0.000 0.448 232 A N 1.836 124.738 122.820 0.137 0.000 2.305 232 A HA 0.810 5.131 4.320 0.002 0.000 0.322 232 A C 0.338 177.972 177.584 0.083 0.000 1.187 232 A CA 0.046 52.167 52.037 0.140 0.000 0.825 232 A CB 0.377 19.490 19.000 0.188 0.000 1.164 232 A HN 1.432 nan 8.150 nan 0.000 0.498 233 T N -0.103 114.501 114.554 0.082 0.000 2.924 233 T HA 0.539 4.890 4.350 0.002 0.000 0.291 233 T C 0.315 175.043 174.700 0.047 0.000 1.045 233 T CA -0.704 61.427 62.100 0.051 0.000 1.015 233 T CB 1.029 69.928 68.868 0.053 0.000 1.103 233 T HN 0.367 nan 8.240 nan 0.000 0.496 234 L N 1.489 122.739 121.223 0.045 0.000 2.713 234 L HA 0.165 4.506 4.340 0.002 0.000 0.245 234 L C 0.568 177.437 176.870 -0.003 0.000 1.169 234 L CA 0.132 54.989 54.840 0.030 0.000 0.962 234 L CB -0.731 41.359 42.059 0.051 0.000 1.161 234 L HN 0.755 nan 8.230 nan 0.000 0.427 235 D N -1.735 118.661 120.400 -0.007 0.000 2.755 235 D HA 0.003 4.644 4.640 0.002 0.000 0.257 235 D C 0.130 176.393 176.300 -0.060 0.000 1.291 235 D CA -0.597 53.388 54.000 -0.025 0.000 0.836 235 D CB -0.292 40.505 40.800 -0.006 0.000 1.059 235 D HN 0.070 nan 8.370 nan 0.000 0.486 236 N N -0.161 118.471 118.700 -0.114 0.000 2.754 236 N HA -0.135 4.606 4.740 0.002 0.000 0.248 236 N C -0.901 174.483 175.510 -0.210 0.000 1.093 236 N CA 1.061 53.938 53.050 -0.288 0.000 0.699 236 N CB -1.830 36.498 38.487 -0.264 0.000 1.016 236 N HN 0.362 nan 8.380 nan 0.000 0.552 237 T N 0.661 115.205 114.554 -0.015 0.000 2.921 237 T HA 0.597 4.948 4.350 0.002 0.000 0.297 237 T C 0.227 175.004 174.700 0.129 0.000 1.013 237 T CA -0.572 61.579 62.100 0.086 0.000 0.990 237 T CB 2.333 71.217 68.868 0.026 0.000 1.023 237 T HN 0.074 nan 8.240 nan 0.000 0.447 238 L N 2.899 124.171 121.223 0.082 0.000 2.317 238 L HA 0.627 4.968 4.340 0.002 0.000 0.281 238 L C 0.019 176.922 176.870 0.056 0.000 1.024 238 L CA -0.743 54.119 54.840 0.036 0.000 0.810 238 L CB 1.381 43.351 42.059 -0.149 0.000 1.240 238 L HN 0.397 nan 8.230 nan 0.000 0.427 239 K N 3.239 123.709 120.400 0.117 0.000 2.422 239 K HA 0.536 4.857 4.320 0.002 0.000 0.251 239 K C -1.521 175.164 176.600 0.142 0.000 0.933 239 K CA -0.926 55.387 56.287 0.043 0.000 0.798 239 K CB 2.956 35.483 32.500 0.045 0.000 1.238 239 K HN 0.229 nan 8.250 nan 0.000 0.428 240 L N 2.794 124.024 121.223 0.012 0.000 2.272 240 L HA 0.466 4.807 4.340 0.002 0.000 0.289 240 L C -1.758 175.108 176.870 -0.007 0.000 1.032 240 L CA -0.076 54.843 54.840 0.133 0.000 0.810 240 L CB 0.391 42.534 42.059 0.141 0.000 1.205 240 L HN 0.515 nan 8.230 nan 0.000 0.422 241 W N 3.672 125.084 121.300 0.187 0.000 2.573 241 W HA 0.333 4.995 4.660 0.003 0.000 0.326 241 W C -0.201 176.514 176.519 0.327 0.000 1.049 241 W CA -0.507 56.956 57.345 0.195 0.000 1.220 241 W CB 1.286 30.849 29.460 0.171 0.000 1.373 241 W HN 0.439 nan 8.180 nan 0.000 0.507 242 D N 3.005 123.693 120.400 0.480 0.000 2.402 242 D HA -0.039 4.602 4.640 0.002 0.000 0.235 242 D C 0.801 177.252 176.300 0.251 0.000 1.226 242 D CA -0.223 53.987 54.000 0.350 0.000 0.918 242 D CB 0.395 41.345 40.800 0.250 0.000 1.043 242 D HN 0.481 nan 8.370 nan 0.000 0.506 243 Y N 1.913 122.378 120.300 0.275 0.000 2.293 243 Y HA -0.072 4.479 4.550 0.002 0.000 0.291 243 Y C 1.993 177.955 175.900 0.102 0.000 1.137 243 Y CA 0.493 58.690 58.100 0.163 0.000 1.202 243 Y CB -0.601 37.908 38.460 0.082 0.000 0.990 243 Y HN 0.165 nan 8.280 nan 0.000 0.537 244 S N 0.681 116.209 115.700 -0.286 0.000 2.368 244 S HA -0.123 4.348 4.470 0.002 0.000 0.224 244 S C 1.675 176.267 174.600 -0.014 0.000 1.029 244 S CA 1.561 59.689 58.200 -0.121 0.000 0.988 244 S CB -0.208 62.849 63.200 -0.238 0.000 0.838 244 S HN 0.517 nan 8.310 nan 0.000 0.462 245 K N 0.385 120.786 120.400 0.002 0.000 2.400 245 K HA 0.168 4.489 4.320 0.002 0.000 0.194 245 K C 1.072 177.737 176.600 0.107 0.000 1.033 245 K CA 0.471 56.787 56.287 0.048 0.000 1.021 245 K CB 0.004 32.533 32.500 0.047 0.000 0.808 245 K HN 0.407 nan 8.250 nan 0.000 0.505 246 G N 3.092 111.995 108.800 0.171 0.000 2.295 246 G HA2 -0.312 3.650 3.960 0.002 0.000 0.287 246 G HA3 -0.312 3.650 3.960 0.002 0.000 0.287 246 G C -0.318 174.822 174.900 0.401 0.000 1.055 246 G CA 0.575 45.834 45.100 0.265 0.000 0.922 246 G HN 0.326 nan 8.290 nan 0.000 0.503 247 K N -0.360 120.261 120.400 0.368 0.000 2.376 247 K HA 0.547 4.868 4.320 0.002 0.000 0.257 247 K C 0.222 176.770 176.600 -0.087 0.000 0.939 247 K CA -0.850 55.525 56.287 0.147 0.000 0.809 247 K CB 1.232 33.772 32.500 0.067 0.000 1.121 247 K HN 0.328 nan 8.250 nan 0.000 0.425 248 C N 6.895 125.820 119.300 -0.624 0.000 2.464 248 C HA 0.307 4.768 4.460 0.002 0.000 0.370 248 C C 1.322 176.009 174.990 -0.505 0.000 1.267 248 C CA -0.554 57.822 59.018 -1.071 0.000 1.781 248 C CB -1.381 25.509 27.740 -1.417 0.000 2.431 248 C HN 1.025 nan 8.230 nan 0.000 0.556 249 L N 4.292 125.287 121.223 -0.379 0.000 2.253 249 L HA 0.256 4.597 4.340 0.002 0.000 0.205 249 L C 0.979 177.684 176.870 -0.274 0.000 1.078 249 L CA 0.893 55.585 54.840 -0.245 0.000 0.805 249 L CB -0.390 41.561 42.059 -0.181 0.000 0.963 249 L HN 0.575 nan 8.230 nan 0.000 0.459 250 K N 0.378 120.574 120.400 -0.340 0.000 2.508 250 K HA 0.493 4.814 4.320 0.002 0.000 0.260 250 K C -0.717 175.522 176.600 -0.602 0.000 0.949 250 K CA -0.318 55.692 56.287 -0.462 0.000 0.834 250 K CB 2.396 34.616 32.500 -0.467 0.000 1.365 250 K HN -0.065 nan 8.250 nan 0.000 0.437 251 T N -1.448 112.662 114.554 -0.740 0.000 2.893 251 T HA 0.711 5.062 4.350 0.002 0.000 0.291 251 T C -1.109 173.020 174.700 -0.952 0.000 1.028 251 T CA -0.663 61.046 62.100 -0.652 0.000 0.995 251 T CB 0.710 69.376 68.868 -0.338 0.000 1.051 251 T HN 0.384 nan 8.240 nan 0.000 0.470 252 Y N 1.256 121.315 120.300 -0.401 0.000 2.338 252 Y HA 0.631 5.182 4.550 0.002 0.000 0.333 252 Y C 0.819 176.471 175.900 -0.413 0.000 0.968 252 Y CA -0.742 56.921 58.100 -0.729 0.000 1.123 252 Y CB 2.309 39.831 38.460 -1.563 0.000 1.165 252 Y HN 1.117 nan 8.280 nan 0.000 0.452 253 T N -1.738 112.873 114.554 0.094 0.000 2.831 253 T HA 0.770 5.121 4.350 0.002 0.000 0.287 253 T C 0.626 175.660 174.700 0.556 0.000 1.070 253 T CA -0.390 61.901 62.100 0.318 0.000 1.010 253 T CB 1.758 70.705 68.868 0.132 0.000 1.264 253 T HN 1.130 nan 8.240 nan 0.000 0.532 254 G N 0.439 109.450 108.800 0.353 0.000 2.253 254 G HA2 -0.101 3.860 3.960 0.002 0.000 0.209 254 G HA3 -0.101 3.860 3.960 0.002 0.000 0.209 254 G C 0.199 175.138 174.900 0.067 0.000 0.997 254 G CA 0.240 45.496 45.100 0.261 0.000 0.640 254 G HN 1.399 nan 8.290 nan 0.000 0.496 255 H N 0.557 119.431 119.070 -0.327 0.000 2.497 255 H HA 0.771 5.328 4.556 0.002 0.000 0.348 255 H C -0.345 174.843 175.328 -0.234 0.000 1.335 255 H CA -0.199 55.396 56.048 -0.755 0.000 1.395 255 H CB 0.985 30.165 29.762 -0.970 0.000 1.658 255 H HN 0.251 nan 8.280 nan 0.000 0.613 256 K N 0.715 120.952 120.400 -0.272 0.000 2.358 256 K HA 0.220 4.541 4.320 0.002 0.000 0.260 256 K C -1.173 175.334 176.600 -0.156 0.000 0.956 256 K CA -0.617 55.549 56.287 -0.202 0.000 0.834 256 K CB 0.546 33.018 32.500 -0.046 0.000 1.102 256 K HN 0.655 nan 8.250 nan 0.000 0.431 257 N N 3.575 122.158 118.700 -0.194 0.000 2.701 257 N HA 0.117 4.859 4.740 0.002 0.000 0.258 257 N C -1.049 174.432 175.510 -0.047 0.000 1.262 257 N CA -0.189 52.828 53.050 -0.056 0.000 0.780 257 N CB 1.085 39.572 38.487 0.001 0.000 1.380 257 N HN 0.708 nan 8.380 nan 0.000 0.548 258 E N 1.077 121.260 120.200 -0.028 0.000 2.572 258 E HA 0.165 4.516 4.350 0.002 0.000 0.220 258 E C 0.642 177.195 176.600 -0.079 0.000 0.945 258 E CA 0.093 56.466 56.400 -0.045 0.000 1.070 258 E CB 1.256 30.926 29.700 -0.050 0.000 1.090 258 E HN 0.460 nan 8.360 nan 0.000 0.506 259 K N -0.359 119.967 120.400 -0.123 0.000 2.485 259 K HA 0.140 4.461 4.320 0.002 0.000 0.200 259 K C -0.369 175.998 176.600 -0.389 0.000 1.344 259 K CA 0.067 56.145 56.287 -0.348 0.000 0.948 259 K CB 0.633 32.763 32.500 -0.617 0.000 1.454 259 K HN -0.129 nan 8.250 nan 0.000 0.502 260 Y N 0.618 120.915 120.300 -0.005 0.000 2.419 260 Y HA 0.268 4.819 4.550 0.002 0.000 0.328 260 Y C -0.016 175.898 175.900 0.024 0.000 1.162 260 Y CA -1.339 56.753 58.100 -0.013 0.000 1.174 260 Y CB 1.197 39.639 38.460 -0.030 0.000 1.228 260 Y HN 0.067 nan 8.280 nan 0.000 0.473 261 C N 5.598 125.008 119.300 0.182 0.000 2.610 261 C HA 0.431 4.892 4.460 0.002 0.000 0.382 261 C C -0.070 174.886 174.990 -0.057 0.000 1.287 261 C CA -0.598 58.444 59.018 0.040 0.000 1.640 261 C CB -2.693 25.013 27.740 -0.057 0.000 2.335 261 C HN 0.575 nan 8.230 nan 0.000 0.577 262 I N 6.833 127.357 120.570 -0.077 0.000 2.378 262 I HA 0.358 4.529 4.170 0.002 0.000 0.291 262 I C -0.172 175.711 176.117 -0.390 0.000 0.992 262 I CA -0.361 60.875 61.300 -0.106 0.000 1.154 262 I CB 1.137 39.146 38.000 0.015 0.000 1.315 262 I HN 0.486 nan 8.210 nan 0.000 0.448 263 F N 4.531 124.194 119.950 -0.478 0.000 2.429 263 F HA 0.500 5.028 4.527 0.001 0.000 0.348 263 F C 0.790 176.169 175.800 -0.702 0.000 1.109 263 F CA 0.061 57.465 58.000 -0.993 0.000 1.232 263 F CB 0.992 39.671 39.000 -0.534 0.000 1.157 263 F HN 0.454 nan 8.300 nan 0.000 0.564 264 A N 3.528 125.934 122.820 -0.689 0.000 2.430 264 A HA 0.790 5.111 4.320 0.002 0.000 0.300 264 A C -0.951 176.656 177.584 0.038 0.000 1.124 264 A CA -0.790 51.149 52.037 -0.164 0.000 0.766 264 A CB 1.477 20.434 19.000 -0.072 0.000 1.328 264 A HN 0.754 nan 8.150 nan 0.000 0.424 265 N N -0.562 118.155 118.700 0.029 0.000 2.396 265 N HA 0.433 5.175 4.740 0.002 0.000 0.275 265 N C -1.898 173.626 175.510 0.023 0.000 1.218 265 N CA -0.244 52.889 53.050 0.138 0.000 0.812 265 N CB 1.525 40.117 38.487 0.175 0.000 1.592 265 N HN 0.476 nan 8.380 nan 0.000 0.480 266 F N 0.787 120.835 119.950 0.164 0.000 2.411 266 F HA 0.248 4.777 4.527 0.002 0.000 0.355 266 F C 1.246 177.141 175.800 0.159 0.000 1.117 266 F CA -0.359 57.730 58.000 0.150 0.000 1.139 266 F CB 1.280 40.377 39.000 0.162 0.000 1.120 266 F HN 0.180 nan 8.300 nan 0.000 0.493 267 S N 2.882 118.767 115.700 0.308 0.000 2.457 267 S HA 0.491 4.962 4.470 0.002 0.000 0.289 267 S C 0.378 175.110 174.600 0.220 0.000 1.163 267 S CA -0.579 57.791 58.200 0.284 0.000 1.078 267 S CB 0.920 64.331 63.200 0.352 0.000 0.987 267 S HN 0.608 nan 8.310 nan 0.000 0.482 268 V N 2.399 122.418 119.914 0.175 0.000 3.411 268 V HA 0.202 4.323 4.120 0.002 0.000 0.287 268 V C 1.556 177.685 176.094 0.058 0.000 1.543 268 V CA 0.564 62.921 62.300 0.096 0.000 1.028 268 V CB -0.516 31.372 31.823 0.109 0.000 0.840 268 V HN 0.823 nan 8.190 nan 0.000 0.435 269 T N -1.705 112.907 114.554 0.097 0.000 2.951 269 T HA 0.319 4.670 4.350 0.002 0.000 0.268 269 T C 1.233 175.961 174.700 0.047 0.000 1.073 269 T CA 1.507 63.657 62.100 0.082 0.000 1.134 269 T CB -0.020 68.922 68.868 0.123 0.000 0.884 269 T HN 0.858 nan 8.240 nan 0.000 0.479 270 G N 0.619 109.436 108.800 0.028 0.000 3.364 270 G HA2 0.580 4.541 3.960 0.002 0.000 0.191 270 G HA3 0.580 4.541 3.960 0.002 0.000 0.191 270 G C 0.371 175.096 174.900 -0.292 0.000 1.352 270 G CA -0.274 44.801 45.100 -0.041 0.000 0.758 270 G HN 0.538 nan 8.290 nan 0.000 0.730 271 G N -0.060 108.294 108.800 -0.743 0.000 2.664 271 G HA2 0.424 4.385 3.960 0.002 0.000 0.242 271 G HA3 0.424 4.385 3.960 0.002 0.000 0.242 271 G C -0.400 173.684 174.900 -1.360 0.000 1.225 271 G CA -0.274 43.931 45.100 -1.492 0.000 0.849 271 G HN 0.222 nan 8.290 nan 0.000 0.581 272 K N 1.026 120.823 120.400 -1.005 0.000 2.266 272 K HA 0.193 4.514 4.320 0.002 0.000 0.274 272 K C -0.740 175.655 176.600 -0.341 0.000 1.090 272 K CA -0.130 55.889 56.287 -0.446 0.000 0.925 272 K CB 0.834 33.229 32.500 -0.174 0.000 1.225 272 K HN 0.445 nan 8.250 nan 0.000 0.458 273 W N 2.853 124.226 121.300 0.122 0.000 2.820 273 W HA 0.457 5.118 4.660 0.002 0.000 0.350 273 W C 0.007 176.530 176.519 0.007 0.000 1.116 273 W CA -1.037 56.358 57.345 0.084 0.000 1.146 273 W CB 0.955 30.471 29.460 0.094 0.000 1.433 273 W HN 0.125 nan 8.180 nan 0.000 0.561 274 I N 2.370 123.039 120.570 0.165 0.000 2.377 274 I HA 0.392 4.563 4.170 0.002 0.000 0.293 274 I C -0.277 175.928 176.117 0.147 0.000 0.987 274 I CA -1.044 60.206 61.300 -0.084 0.000 1.185 274 I CB 1.103 38.745 38.000 -0.597 0.000 1.341 274 I HN -0.102 nan 8.210 nan 0.000 0.455 275 V N 4.846 124.800 119.914 0.067 0.000 2.588 275 V HA 0.637 4.758 4.120 0.002 0.000 0.304 275 V C -0.107 176.025 176.094 0.062 0.000 1.042 275 V CA -0.399 61.931 62.300 0.051 0.000 0.877 275 V CB 2.055 33.871 31.823 -0.013 0.000 0.996 275 V HN 0.877 nan 8.190 nan 0.000 0.425 276 S N 2.374 118.128 115.700 0.089 0.000 2.607 276 S HA 0.827 5.298 4.470 0.002 0.000 0.273 276 S C 0.038 174.662 174.600 0.040 0.000 1.148 276 S CA 0.131 58.369 58.200 0.065 0.000 0.833 276 S CB 1.905 65.177 63.200 0.120 0.000 1.130 276 S HN 1.119 nan 8.310 nan 0.000 0.470 277 G N 0.754 109.574 108.800 0.033 0.000 2.535 277 G HA2 0.628 4.589 3.960 0.002 0.000 0.282 277 G HA3 0.628 4.589 3.960 0.002 0.000 0.282 277 G C -0.480 174.494 174.900 0.123 0.000 1.350 277 G CA -0.175 44.956 45.100 0.051 0.000 1.039 277 G HN 1.046 nan 8.290 nan 0.000 0.509 278 S N -2.354 113.419 115.700 0.122 0.000 2.565 278 S HA 0.239 4.710 4.470 0.002 0.000 0.274 278 S C -0.060 174.604 174.600 0.106 0.000 1.144 278 S CA -0.504 57.788 58.200 0.155 0.000 0.849 278 S CB 1.522 64.857 63.200 0.225 0.000 1.103 278 S HN 0.566 nan 8.310 nan 0.000 0.455 279 E N 0.910 121.169 120.200 0.099 0.000 2.494 279 E HA 0.011 4.362 4.350 0.002 0.000 0.193 279 E C 0.037 176.686 176.600 0.082 0.000 1.074 279 E CA 0.437 56.893 56.400 0.093 0.000 0.867 279 E CB 0.041 29.815 29.700 0.123 0.000 0.924 279 E HN 0.596 nan 8.360 nan 0.000 0.502 280 D N -0.594 119.868 120.400 0.103 0.000 2.388 280 D HA -0.004 4.637 4.640 0.002 0.000 0.221 280 D C -0.131 176.231 176.300 0.104 0.000 1.133 280 D CA -0.355 53.708 54.000 0.105 0.000 0.831 280 D CB 0.011 40.889 40.800 0.130 0.000 0.962 280 D HN -0.139 nan 8.370 nan 0.000 0.502 281 N N -0.659 118.097 118.700 0.094 0.000 2.925 281 N HA -0.144 4.598 4.740 0.002 0.000 0.244 281 N C -0.798 174.777 175.510 0.107 0.000 1.000 281 N CA 0.520 53.623 53.050 0.089 0.000 0.895 281 N CB -1.721 36.819 38.487 0.088 0.000 1.119 281 N HN 0.412 nan 8.380 nan 0.000 0.569 282 L N -0.138 121.150 121.223 0.108 0.000 2.333 282 L HA 0.679 5.020 4.340 0.002 0.000 0.269 282 L C 0.434 177.316 176.870 0.019 0.000 1.010 282 L CA -1.212 53.636 54.840 0.012 0.000 0.818 282 L CB 1.935 43.919 42.059 -0.125 0.000 1.306 282 L HN -0.252 nan 8.230 nan 0.000 0.430 283 V N 1.431 121.243 119.914 -0.171 0.000 2.432 283 V HA 0.253 4.375 4.120 0.002 0.000 0.275 283 V C -0.751 175.124 176.094 -0.366 0.000 1.043 283 V CA -0.349 61.818 62.300 -0.222 0.000 0.925 283 V CB 0.804 32.374 31.823 -0.422 0.000 0.985 283 V HN 0.359 nan 8.190 nan 0.000 0.466 284 Y N 5.184 125.229 120.300 -0.424 0.000 2.342 284 Y HA 0.675 5.226 4.550 0.002 0.000 0.334 284 Y C 0.372 175.820 175.900 -0.753 0.000 1.067 284 Y CA -0.868 56.801 58.100 -0.718 0.000 1.128 284 Y CB 1.726 39.543 38.460 -1.071 0.000 1.200 284 Y HN 0.606 nan 8.280 nan 0.000 0.464 285 I N 0.591 120.752 120.570 -0.681 0.000 2.499 285 I HA 0.518 4.690 4.170 0.002 0.000 0.288 285 I C -1.577 174.291 176.117 -0.414 0.000 1.048 285 I CA -0.803 60.232 61.300 -0.441 0.000 1.062 285 I CB 1.694 39.433 38.000 -0.435 0.000 1.238 285 I HN 0.476 nan 8.210 nan 0.000 0.426 286 W N 3.716 124.971 121.300 -0.074 0.000 2.706 286 W HA 0.352 5.013 4.660 0.002 0.000 0.346 286 W C -0.022 176.615 176.519 0.196 0.000 1.071 286 W CA -0.663 56.703 57.345 0.035 0.000 1.206 286 W CB 1.763 31.255 29.460 0.053 0.000 1.413 286 W HN 0.575 nan 8.180 nan 0.000 0.542 287 N N 2.746 121.765 118.700 0.531 0.000 2.452 287 N HA -0.021 4.721 4.740 0.002 0.000 0.266 287 N C 0.710 176.487 175.510 0.445 0.000 1.175 287 N CA 0.141 53.539 53.050 0.579 0.000 0.945 287 N CB 1.169 39.910 38.487 0.424 0.000 1.063 287 N HN 0.543 nan 8.380 nan 0.000 0.472 288 L N 3.892 125.312 121.223 0.329 0.000 2.046 288 L HA -0.203 4.139 4.340 0.002 0.000 0.208 288 L C 2.063 179.110 176.870 0.295 0.000 1.077 288 L CA 1.372 56.370 54.840 0.264 0.000 0.747 288 L CB -0.049 42.108 42.059 0.163 0.000 0.896 288 L HN 0.588 nan 8.230 nan 0.000 0.432 289 Q N -0.675 119.238 119.800 0.190 0.000 2.049 289 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 289 Q C 2.266 178.329 176.000 0.105 0.000 0.971 289 Q CA 2.222 58.095 55.803 0.117 0.000 0.833 289 Q CB -0.677 28.107 28.738 0.077 0.000 0.896 289 Q HN 0.693 nan 8.270 nan 0.000 0.434 290 T N -2.587 112.055 114.554 0.147 0.000 3.054 290 T HA 0.093 4.444 4.350 0.002 0.000 0.259 290 T C 0.609 175.383 174.700 0.124 0.000 1.092 290 T CA 0.589 62.759 62.100 0.117 0.000 1.121 290 T CB 0.184 69.129 68.868 0.129 0.000 0.912 290 T HN 0.346 nan 8.240 nan 0.000 0.489 291 K N 0.486 121.021 120.400 0.225 0.000 3.512 291 K HA -0.145 4.176 4.320 0.002 0.000 0.309 291 K C -0.547 176.285 176.600 0.387 0.000 1.350 291 K CA 0.986 57.422 56.287 0.248 0.000 0.960 291 K CB -1.877 30.552 32.500 -0.118 0.000 1.290 291 K HN 0.634 nan 8.250 nan 0.000 0.454 292 E N 1.124 121.526 120.200 0.335 0.000 2.331 292 E HA 0.275 4.626 4.350 0.002 0.000 0.272 292 E C 0.169 176.963 176.600 0.322 0.000 1.036 292 E CA -0.487 56.089 56.400 0.292 0.000 0.864 292 E CB 0.856 30.660 29.700 0.174 0.000 1.035 292 E HN 0.127 nan 8.360 nan 0.000 0.408 293 I N 2.929 123.610 120.570 0.185 0.000 2.598 293 I HA -0.101 4.070 4.170 0.002 0.000 0.284 293 I C 1.279 177.323 176.117 -0.123 0.000 1.140 293 I CA 0.068 61.288 61.300 -0.134 0.000 1.420 293 I CB 0.527 38.396 38.000 -0.218 0.000 1.387 293 I HN 0.477 nan 8.210 nan 0.000 0.553 294 V N 1.879 121.661 119.914 -0.219 0.000 3.523 294 V HA 0.280 4.402 4.120 0.002 0.000 0.255 294 V C 0.403 176.308 176.094 -0.316 0.000 1.226 294 V CA 0.247 62.407 62.300 -0.234 0.000 1.092 294 V CB -0.057 31.597 31.823 -0.281 0.000 0.817 294 V HN 0.858 nan 8.190 nan 0.000 0.458 295 Q N 0.182 119.740 119.800 -0.403 0.000 2.426 295 Q HA 0.495 4.836 4.340 0.002 0.000 0.278 295 Q C -1.850 173.837 176.000 -0.520 0.000 1.007 295 Q CA -0.608 54.956 55.803 -0.399 0.000 0.850 295 Q CB 2.674 31.194 28.738 -0.363 0.000 1.427 295 Q HN 0.473 nan 8.270 nan 0.000 0.391 296 K N 3.064 123.162 120.400 -0.504 0.000 2.376 296 K HA 0.512 4.833 4.320 0.002 0.000 0.257 296 K C -1.024 175.277 176.600 -0.498 0.000 0.939 296 K CA -0.548 55.357 56.287 -0.636 0.000 0.809 296 K CB 1.504 33.581 32.500 -0.705 0.000 1.121 296 K HN 0.453 nan 8.250 nan 0.000 0.425 297 L N 3.161 124.038 121.223 -0.577 0.000 2.265 297 L HA 0.337 4.678 4.340 0.002 0.000 0.289 297 L C 0.017 176.653 176.870 -0.391 0.000 1.033 297 L CA -0.594 53.851 54.840 -0.658 0.000 0.814 297 L CB 1.035 42.287 42.059 -1.346 0.000 1.203 297 L HN 0.542 nan 8.230 nan 0.000 0.423 298 Q N 2.111 121.818 119.800 -0.154 0.000 2.256 298 Q HA 0.570 4.911 4.340 0.002 0.000 0.257 298 Q C 0.308 176.417 176.000 0.183 0.000 0.936 298 Q CA 0.272 56.077 55.803 0.004 0.000 0.903 298 Q CB 1.851 30.574 28.738 -0.024 0.000 1.263 298 Q HN 0.875 nan 8.270 nan 0.000 0.440 299 G N 2.828 111.723 108.800 0.159 0.000 3.847 299 G HA2 -0.076 3.886 3.960 0.002 0.000 0.189 299 G HA3 -0.076 3.886 3.960 0.002 0.000 0.189 299 G C -0.155 174.753 174.900 0.014 0.000 0.907 299 G CA -0.470 44.683 45.100 0.088 0.000 0.893 299 G HN 0.658 nan 8.290 nan 0.000 0.379 300 H N 1.434 120.586 119.070 0.136 0.000 2.771 300 H HA 0.346 4.904 4.556 0.002 0.000 0.364 300 H C 1.111 176.465 175.328 0.042 0.000 1.133 300 H CA 1.476 57.571 56.048 0.077 0.000 1.423 300 H CB 1.447 31.259 29.762 0.083 0.000 1.425 300 H HN 0.290 nan 8.280 nan 0.000 0.606 301 T N -1.469 113.188 114.554 0.172 0.000 3.182 301 T HA 0.182 4.533 4.350 0.002 0.000 0.277 301 T C 0.081 174.819 174.700 0.064 0.000 1.013 301 T CA -0.471 61.683 62.100 0.089 0.000 0.900 301 T CB 0.359 69.261 68.868 0.057 0.000 1.098 301 T HN 0.447 nan 8.240 nan 0.000 0.543 302 D N -0.081 120.356 120.400 0.061 0.000 2.692 302 D HA 0.313 4.955 4.640 0.002 0.000 0.303 302 D C -0.730 175.551 176.300 -0.031 0.000 1.278 302 D CA -0.641 53.362 54.000 0.005 0.000 0.852 302 D CB 2.035 42.820 40.800 -0.025 0.000 1.375 302 D HN -0.052 nan 8.370 nan 0.000 0.453 303 V N 1.045 120.914 119.914 -0.075 0.000 2.681 303 V HA 0.016 4.137 4.120 0.002 0.000 0.306 303 V C 0.379 176.374 176.094 -0.166 0.000 1.077 303 V CA 0.083 62.318 62.300 -0.107 0.000 1.224 303 V CB 0.686 32.382 31.823 -0.213 0.000 0.879 303 V HN 0.290 nan 8.190 nan 0.000 0.494 304 V N 7.403 127.242 119.914 -0.124 0.000 2.356 304 V HA 0.129 4.250 4.120 0.002 0.000 0.258 304 V C 0.898 176.921 176.094 -0.119 0.000 1.065 304 V CA 0.086 62.276 62.300 -0.183 0.000 0.935 304 V CB 0.717 32.474 31.823 -0.110 0.000 1.061 304 V HN 0.818 nan 8.190 nan 0.000 0.484 305 I N 4.067 124.546 120.570 -0.151 0.000 2.852 305 I HA 0.129 4.300 4.170 0.002 0.000 0.264 305 I C 1.021 177.165 176.117 0.044 0.000 1.179 305 I CA 1.060 62.307 61.300 -0.089 0.000 1.480 305 I CB 0.497 38.409 38.000 -0.147 0.000 1.111 305 I HN 0.603 nan 8.210 nan 0.000 0.441 306 S N -1.120 114.581 115.700 0.001 0.000 2.536 306 S HA 0.699 5.170 4.470 0.002 0.000 0.271 306 S C -0.518 174.061 174.600 -0.036 0.000 1.134 306 S CA -0.161 58.059 58.200 0.033 0.000 0.897 306 S CB 0.995 64.131 63.200 -0.106 0.000 1.094 306 S HN 0.300 nan 8.310 nan 0.000 0.473 307 T N 0.699 115.238 114.554 -0.025 0.000 2.903 307 T HA 0.927 5.278 4.350 0.002 0.000 0.299 307 T C -0.603 174.103 174.700 0.010 0.000 1.093 307 T CA -0.682 61.417 62.100 -0.001 0.000 1.002 307 T CB 1.504 70.373 68.868 0.001 0.000 1.127 307 T HN 1.230 nan 8.240 nan 0.000 0.488 308 A N 0.412 123.286 122.820 0.090 0.000 2.539 308 A HA 0.735 5.056 4.320 0.002 0.000 0.296 308 A C -0.798 177.033 177.584 0.412 0.000 1.073 308 A CA -0.878 51.281 52.037 0.202 0.000 0.700 308 A CB 1.250 20.314 19.000 0.108 0.000 1.296 308 A HN 1.091 nan 8.150 nan 0.000 0.405 309 C N 1.850 121.394 119.300 0.406 0.000 2.351 309 C HA 0.547 5.008 4.460 0.002 0.000 0.326 309 C C 0.350 175.451 174.990 0.185 0.000 1.272 309 C CA -0.540 58.668 59.018 0.316 0.000 1.650 309 C CB 0.444 28.327 27.740 0.237 0.000 2.257 309 C HN 0.925 nan 8.230 nan 0.000 0.505 310 H N 5.289 124.168 119.070 -0.319 0.000 2.897 310 H HA 0.062 4.620 4.556 0.003 0.000 0.347 310 H C -1.331 173.857 175.328 -0.234 0.000 1.068 310 H CA -0.343 55.254 56.048 -0.750 0.000 1.426 310 H CB 1.457 30.676 29.762 -0.906 0.000 1.410 310 H HN 0.475 nan 8.280 nan 0.000 0.597 311 P HA -0.087 nan 4.420 nan 0.000 0.223 311 P C 0.936 178.227 177.300 -0.014 0.000 1.151 311 P CA 1.496 64.487 63.100 -0.182 0.000 0.787 311 P CB 0.392 31.954 31.700 -0.230 0.000 0.788 312 T N -5.922 108.719 114.554 0.146 0.000 2.980 312 T HA 0.173 4.524 4.350 0.002 0.000 0.252 312 T C 0.645 175.465 174.700 0.199 0.000 0.962 312 T CA -0.182 62.027 62.100 0.181 0.000 0.932 312 T CB 0.194 69.153 68.868 0.151 0.000 1.188 312 T HN -0.102 nan 8.240 nan 0.000 0.500 313 E N 2.351 122.722 120.200 0.284 0.000 2.222 313 E HA 0.385 4.736 4.350 0.002 0.000 0.267 313 E C -0.767 175.878 176.600 0.074 0.000 0.963 313 E CA -0.750 55.672 56.400 0.037 0.000 0.837 313 E CB 0.878 30.465 29.700 -0.187 0.000 1.183 313 E HN 0.196 nan 8.360 nan 0.000 0.403 314 N N 2.016 120.765 118.700 0.081 0.000 2.819 314 N HA 0.189 4.930 4.740 0.002 0.000 0.284 314 N C -0.463 175.207 175.510 0.265 0.000 1.196 314 N CA 0.360 53.518 53.050 0.180 0.000 1.114 314 N CB -0.229 38.297 38.487 0.065 0.000 1.437 314 N HN 0.303 nan 8.380 nan 0.000 0.518 315 I N 1.538 122.280 120.570 0.286 0.000 2.533 315 I HA 0.428 4.599 4.170 0.002 0.000 0.290 315 I C -0.213 176.117 176.117 0.356 0.000 1.056 315 I CA -0.686 60.801 61.300 0.312 0.000 1.057 315 I CB 2.084 40.096 38.000 0.020 0.000 1.240 315 I HN -0.032 nan 8.210 nan 0.000 0.423 316 I N 4.689 125.514 120.570 0.426 0.000 2.474 316 I HA 0.613 4.784 4.170 0.002 0.000 0.294 316 I C 0.057 176.494 176.117 0.534 0.000 1.005 316 I CA -0.535 60.971 61.300 0.344 0.000 1.113 316 I CB 2.037 39.984 38.000 -0.087 0.000 1.289 316 I HN 0.613 nan 8.210 nan 0.000 0.436 317 A N 4.641 127.753 122.820 0.487 0.000 2.305 317 A HA 0.788 5.110 4.320 0.002 0.000 0.322 317 A C -0.266 177.444 177.584 0.209 0.000 1.187 317 A CA -0.389 51.802 52.037 0.256 0.000 0.825 317 A CB 0.885 19.806 19.000 -0.133 0.000 1.164 317 A HN 0.709 nan 8.150 nan 0.000 0.498 318 S N 0.652 116.527 115.700 0.292 0.000 2.568 318 S HA 0.921 5.393 4.470 0.002 0.000 0.293 318 S C -0.430 174.257 174.600 0.145 0.000 1.089 318 S CA -0.116 58.231 58.200 0.245 0.000 0.945 318 S CB 1.885 65.360 63.200 0.459 0.000 1.077 318 S HN 2.086 nan 8.310 nan 0.000 0.485 319 A N 0.540 123.311 122.820 -0.082 0.000 2.539 319 A HA 0.994 5.315 4.320 0.002 0.000 0.296 319 A C -0.526 176.853 177.584 -0.341 0.000 1.073 319 A CA -0.571 51.367 52.037 -0.164 0.000 0.700 319 A CB 1.301 20.240 19.000 -0.102 0.000 1.296 319 A HN 1.849 nan 8.150 nan 0.000 0.405 320 A N 0.587 123.228 122.820 -0.298 0.000 2.485 320 A HA 0.819 5.140 4.320 0.002 0.000 0.292 320 A C -0.331 177.155 177.584 -0.164 0.000 1.147 320 A CA -0.638 51.227 52.037 -0.288 0.000 0.750 320 A CB 0.562 19.374 19.000 -0.314 0.000 1.331 320 A HN 0.889 nan 8.150 nan 0.000 0.419 321 L N 0.218 121.338 121.223 -0.172 0.000 2.540 321 L HA 0.197 4.539 4.340 0.002 0.000 0.215 321 L C 2.113 178.935 176.870 -0.080 0.000 1.204 321 L CA -0.260 54.487 54.840 -0.154 0.000 0.841 321 L CB 0.195 42.116 42.059 -0.230 0.000 1.420 321 L HN 1.027 nan 8.230 nan 0.000 0.519 322 E N 0.050 120.212 120.200 -0.063 0.000 2.347 322 E HA -0.218 4.133 4.350 0.002 0.000 0.196 322 E C 1.103 177.699 176.600 -0.008 0.000 1.008 322 E CA 1.168 57.552 56.400 -0.027 0.000 0.852 322 E CB -0.495 29.192 29.700 -0.021 0.000 0.783 322 E HN 0.619 nan 8.360 nan 0.000 0.505 323 N N 0.892 119.588 118.700 -0.008 0.000 2.512 323 N HA -0.115 4.626 4.740 0.002 0.000 0.183 323 N C 1.182 176.703 175.510 0.018 0.000 1.073 323 N CA 1.258 54.312 53.050 0.007 0.000 0.911 323 N CB 0.204 38.697 38.487 0.010 0.000 0.964 323 N HN 0.271 nan 8.380 nan 0.000 0.447 324 D N -0.464 119.948 120.400 0.021 0.000 3.208 324 D HA 0.058 4.700 4.640 0.002 0.000 0.281 324 D C 0.056 176.385 176.300 0.049 0.000 1.328 324 D CA 0.690 54.721 54.000 0.051 0.000 1.102 324 D CB 0.274 41.127 40.800 0.087 0.000 1.267 324 D HN 0.046 nan 8.370 nan 0.000 0.405 325 K N 0.256 120.677 120.400 0.034 0.000 3.407 325 K HA -0.146 4.176 4.320 0.002 0.000 0.312 325 K C 0.093 176.740 176.600 0.079 0.000 1.302 325 K CA 1.108 57.423 56.287 0.048 0.000 0.931 325 K CB -2.458 30.079 32.500 0.061 0.000 1.257 325 K HN 0.485 nan 8.250 nan 0.000 0.454 326 T N -1.377 113.226 114.554 0.082 0.000 2.952 326 T HA 0.754 5.106 4.350 0.002 0.000 0.286 326 T C 0.174 174.926 174.700 0.087 0.000 1.024 326 T CA -1.040 61.097 62.100 0.061 0.000 1.029 326 T CB 1.839 70.720 68.868 0.022 0.000 1.094 326 T HN 0.170 nan 8.240 nan 0.000 0.515 327 I N 1.023 121.565 120.570 -0.047 0.000 2.441 327 I HA 0.476 4.648 4.170 0.002 0.000 0.295 327 I C 0.109 176.167 176.117 -0.098 0.000 0.994 327 I CA -0.898 60.361 61.300 -0.067 0.000 1.144 327 I CB 1.893 39.709 38.000 -0.306 0.000 1.314 327 I HN 0.549 nan 8.210 nan 0.000 0.445 328 K N 6.254 126.652 120.400 -0.004 0.000 2.259 328 K HA 0.692 5.013 4.320 0.002 0.000 0.252 328 K C -1.351 175.116 176.600 -0.221 0.000 0.936 328 K CA -0.686 55.444 56.287 -0.263 0.000 0.810 328 K CB 2.392 34.550 32.500 -0.570 0.000 1.143 328 K HN 0.420 nan 8.250 nan 0.000 0.427 329 L N 2.653 123.704 121.223 -0.287 0.000 2.313 329 L HA 0.515 4.856 4.340 0.002 0.000 0.283 329 L C -1.275 175.506 176.870 -0.148 0.000 1.013 329 L CA -0.755 54.072 54.840 -0.021 0.000 0.816 329 L CB 0.731 42.906 42.059 0.193 0.000 1.236 329 L HN 0.513 nan 8.230 nan 0.000 0.419 330 W N 3.430 124.835 121.300 0.176 0.000 2.736 330 W HA 0.609 5.270 4.660 0.002 0.000 0.335 330 W C -0.221 176.494 176.519 0.326 0.000 1.059 330 W CA -0.681 56.781 57.345 0.195 0.000 1.226 330 W CB 1.483 31.049 29.460 0.175 0.000 1.416 330 W HN 0.156 nan 8.180 nan 0.000 0.505 331 K N 1.881 122.537 120.400 0.427 0.000 2.378 331 K HA 0.655 4.976 4.320 0.002 0.000 0.252 331 K C -1.106 175.447 176.600 -0.078 0.000 0.931 331 K CA -0.402 56.008 56.287 0.206 0.000 0.794 331 K CB 2.339 34.904 32.500 0.109 0.000 1.181 331 K HN 0.491 nan 8.250 nan 0.000 0.425 332 S N 1.993 117.442 115.700 -0.419 0.000 2.566 332 S HA 0.326 4.797 4.470 0.002 0.000 0.298 332 S C 0.087 174.527 174.600 -0.268 0.000 1.083 332 S CA -0.572 57.274 58.200 -0.590 0.000 0.978 332 S CB 1.171 63.524 63.200 -1.412 0.000 1.073 332 S HN 0.570 nan 8.310 nan 0.000 0.491 333 D N 1.036 121.334 120.400 -0.170 0.000 2.317 333 D HA 0.098 4.740 4.640 0.002 0.000 0.211 333 D C 0.951 177.232 176.300 -0.032 0.000 0.966 333 D CA 0.827 54.780 54.000 -0.077 0.000 0.876 333 D CB -0.202 40.568 40.800 -0.050 0.000 0.927 333 D HN 0.634 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.294 119.300 -0.010 0.000 2.653 334 C HA 0.000 4.461 4.460 0.002 0.000 0.325 334 C CA 0.000 59.092 59.018 0.123 0.000 1.963 334 C CB 0.000 27.834 27.740 0.156 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568