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 2ec9_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.002 38.000 0.004 0.000 1.214 17 V N 3.887 123.826 119.914 0.043 0.000 2.398 17 V HA 0.688 4.816 4.120 0.015 0.000 0.286 17 V C 1.076 177.185 176.094 0.025 0.000 1.026 17 V CA 0.432 62.750 62.300 0.030 0.000 0.868 17 V CB 1.238 33.081 31.823 0.034 0.000 0.982 17 V HN 1.158 nan 8.190 nan 0.000 0.443 18 G N 3.607 112.410 108.800 0.004 0.000 2.153 18 G HA2 -0.157 3.812 3.960 0.015 0.000 0.252 18 G HA3 -0.157 3.812 3.960 0.015 0.000 0.252 18 G C 0.496 175.389 174.900 -0.012 0.000 0.994 18 G CA 0.253 45.344 45.100 -0.015 0.000 0.698 18 G HN 1.283 nan 8.290 nan 0.000 0.521 19 G N -0.976 107.824 108.800 0.000 0.000 2.606 19 G HA2 0.704 4.673 3.960 0.015 0.000 0.262 19 G HA3 0.704 4.673 3.960 0.015 0.000 0.262 19 G C -0.030 174.861 174.900 -0.015 0.000 1.394 19 G CA -0.389 44.711 45.100 0.001 0.000 1.044 19 G HN 0.450 nan 8.290 nan 0.000 0.553 20 K N -1.428 118.959 120.400 -0.022 0.000 2.433 20 K HA 0.525 4.854 4.320 0.015 0.000 0.252 20 K C -1.062 175.515 176.600 -0.039 0.000 1.015 20 K CA -0.851 55.421 56.287 -0.026 0.000 0.860 20 K CB 2.502 34.989 32.500 -0.021 0.000 1.359 20 K HN 0.196 nan 8.250 nan 0.000 0.452 21 V N 1.248 121.145 119.914 -0.029 0.000 2.637 21 V HA -0.024 4.105 4.120 0.015 0.000 0.296 21 V C 0.155 176.238 176.094 -0.018 0.000 1.046 21 V CA -0.531 61.753 62.300 -0.028 0.000 1.066 21 V CB 1.005 32.836 31.823 0.013 0.000 0.968 21 V HN 0.796 nan 8.190 nan 0.000 0.483 22 c N 8.648 127.227 118.600 -0.035 0.000 2.464 22 c HA 0.384 4.963 4.570 0.015 0.000 0.370 22 c C -1.985 172.123 174.090 0.030 0.000 1.267 22 c CA -1.796 54.504 56.329 -0.049 0.000 1.781 22 c CB -0.127 42.306 42.510 -0.128 0.000 2.431 22 c HN 0.765 nan 8.230 nan 0.000 0.556 23 P HA 0.003 nan 4.420 nan 0.000 0.264 23 P C -0.613 176.585 177.300 -0.171 0.000 1.183 23 P CA 0.375 63.429 63.100 -0.077 0.000 0.763 23 P CB 0.381 32.031 31.700 -0.085 0.000 0.807 24 K N 2.874 123.052 120.400 -0.370 0.000 2.473 24 K HA 0.079 4.407 4.320 0.015 0.000 0.277 24 K C 1.261 177.764 176.600 -0.160 0.000 1.052 24 K CA 1.271 57.294 56.287 -0.440 0.000 1.114 24 K CB -0.839 31.352 32.500 -0.514 0.000 0.869 24 K HN 0.786 nan 8.250 nan 0.000 0.481 25 G N 3.479 112.222 108.800 -0.096 0.000 2.195 25 G HA2 -0.264 3.704 3.960 0.015 0.000 0.246 25 G HA3 -0.264 3.704 3.960 0.015 0.000 0.246 25 G C 0.519 175.220 174.900 -0.332 0.000 0.984 25 G CA 0.379 45.340 45.100 -0.232 0.000 0.633 25 G HN 0.765 nan 8.290 nan 0.000 0.525 26 E N -0.959 119.061 120.200 -0.301 0.000 2.479 26 E HA 0.244 4.602 4.350 0.015 0.000 0.193 26 E C 0.487 176.751 176.600 -0.559 0.000 1.049 26 E CA 0.493 56.670 56.400 -0.372 0.000 0.870 26 E CB 0.216 29.765 29.700 -0.251 0.000 0.944 26 E HN 0.430 nan 8.360 nan 0.000 0.492 27 c N 1.582 119.837 118.600 -0.575 0.000 3.114 27 c HA 0.188 4.767 4.570 0.015 0.000 0.215 27 c C -1.322 172.296 174.090 -0.786 0.000 1.759 27 c CA -1.019 54.861 56.329 -0.749 0.000 1.455 27 c CB 0.178 42.446 42.510 -0.403 0.000 2.528 27 c HN 0.303 nan 8.230 nan 0.000 0.511 28 P HA -0.134 nan 4.420 nan 0.000 0.220 28 P C 0.735 177.861 177.300 -0.289 0.000 1.144 28 P CA 1.617 64.394 63.100 -0.538 0.000 0.800 28 P CB -0.009 31.382 31.700 -0.515 0.000 0.772 29 W N -0.677 120.614 121.300 -0.016 0.000 3.278 29 W HA 0.435 5.106 4.660 0.018 0.000 0.308 29 W C 0.683 177.240 176.519 0.062 0.000 1.253 29 W CA -0.729 56.633 57.345 0.029 0.000 1.759 29 W CB -1.474 27.997 29.460 0.018 0.000 1.093 29 W HN -0.131 nan 8.180 nan 0.000 0.648 30 Q N 2.220 122.094 119.800 0.123 0.000 2.332 30 Q HA 0.347 4.695 4.340 0.015 0.000 0.263 30 Q C -0.700 175.457 176.000 0.263 0.000 0.979 30 Q CA 0.142 56.056 55.803 0.185 0.000 0.885 30 Q CB 1.058 29.812 28.738 0.027 0.000 1.218 30 Q HN 0.107 nan 8.270 nan 0.000 0.405 31 V N 4.942 125.035 119.914 0.298 0.000 2.769 31 V HA 0.520 4.649 4.120 0.015 0.000 0.312 31 V C -1.011 175.273 176.094 0.316 0.000 1.061 31 V CA -1.046 61.417 62.300 0.272 0.000 0.931 31 V CB 1.713 33.662 31.823 0.211 0.000 1.010 31 V HN 0.792 nan 8.190 nan 0.000 0.433 32 L N 5.002 126.333 121.223 0.180 0.000 2.333 32 L HA 0.666 5.015 4.340 0.015 0.000 0.280 32 L C -0.993 175.882 176.870 0.009 0.000 1.004 32 L CA 0.061 54.921 54.840 0.034 0.000 0.820 32 L CB 1.280 43.125 42.059 -0.356 0.000 1.247 32 L HN 0.555 nan 8.230 nan 0.000 0.416 33 L N 6.074 127.308 121.223 0.017 0.000 2.309 33 L HA 0.593 4.941 4.340 0.015 0.000 0.282 33 L C -0.800 176.049 176.870 -0.036 0.000 1.036 33 L CA -0.587 54.261 54.840 0.014 0.000 0.806 33 L CB 1.580 43.661 42.059 0.036 0.000 1.220 33 L HN 0.573 nan 8.230 nan 0.000 0.429 34 L N 3.391 124.598 121.223 -0.027 0.000 2.370 34 L HA 0.787 5.136 4.340 0.015 0.000 0.266 34 L C -0.523 176.327 176.870 -0.035 0.000 1.002 34 L CA -0.805 54.006 54.840 -0.048 0.000 0.818 34 L CB 2.214 44.242 42.059 -0.052 0.000 1.325 34 L HN 0.285 nan 8.230 nan 0.000 0.418 38 G N 0.201 108.978 108.800 -0.039 0.000 2.234 38 G HA2 -0.270 3.699 3.960 0.015 0.000 0.260 38 G HA3 -0.270 3.699 3.960 0.015 0.000 0.260 38 G C 0.183 175.054 174.900 -0.049 0.000 0.987 38 G CA 0.364 45.441 45.100 -0.039 0.000 0.625 38 G HN 0.652 nan 8.290 nan 0.000 0.532 39 A N 0.010 122.798 122.820 -0.054 0.000 2.303 39 A HA 0.747 5.076 4.320 0.015 0.000 0.317 39 A C 0.496 178.036 177.584 -0.073 0.000 1.149 39 A CA 0.506 52.506 52.037 -0.061 0.000 0.822 39 A CB 0.692 19.660 19.000 -0.054 0.000 1.131 39 A HN 0.743 nan 8.150 nan 0.000 0.493 40 Q N 0.901 120.652 119.800 -0.082 0.000 2.247 40 Q HA 0.111 4.459 4.340 0.015 0.000 0.288 40 Q C 0.116 176.072 176.000 -0.072 0.000 1.079 40 Q CA 0.100 55.849 55.803 -0.089 0.000 0.932 40 Q CB 0.336 29.021 28.738 -0.088 0.000 1.133 40 Q HN 0.754 nan 8.270 nan 0.000 0.377 41 L N 4.477 125.651 121.223 -0.082 0.000 2.453 41 L HA 0.360 4.708 4.340 0.015 0.000 0.190 41 L C -0.333 176.473 176.870 -0.107 0.000 1.093 41 L CA 0.998 55.772 54.840 -0.110 0.000 0.834 41 L CB 0.865 42.828 42.059 -0.159 0.000 1.090 41 L HN 0.791 nan 8.230 nan 0.000 0.489 42 c N -2.069 116.479 118.600 -0.087 0.000 3.272 42 c HA 0.722 5.301 4.570 0.015 0.000 0.363 42 c C 0.315 174.432 174.090 0.045 0.000 1.514 42 c CA -0.626 55.672 56.329 -0.051 0.000 1.185 42 c CB 0.920 43.325 42.510 -0.174 0.000 1.716 42 c HN 0.556 nan 8.230 nan 0.000 0.440 43 G N -0.491 108.363 108.800 0.090 0.000 2.521 43 G HA2 0.769 4.738 3.960 0.015 0.000 0.323 43 G HA3 0.769 4.738 3.960 0.015 0.000 0.323 43 G C -0.380 174.609 174.900 0.147 0.000 1.211 43 G CA 0.272 45.480 45.100 0.181 0.000 0.979 43 G HN 1.424 nan 8.290 nan 0.000 0.490 44 G N -2.023 106.892 108.800 0.193 0.000 2.600 44 G HA2 0.574 4.542 3.960 0.015 0.000 0.293 44 G HA3 0.574 4.542 3.960 0.015 0.000 0.293 44 G C -1.423 173.608 174.900 0.218 0.000 1.408 44 G CA -0.381 44.833 45.100 0.189 0.000 0.782 44 G HN 0.709 nan 8.290 nan 0.000 0.482 45 T N 0.601 115.286 114.554 0.217 0.000 2.881 45 T HA 0.446 4.805 4.350 0.015 0.000 0.291 45 T C -0.786 174.053 174.700 0.231 0.000 0.990 45 T CA -0.342 61.901 62.100 0.238 0.000 0.976 45 T CB 1.665 70.657 68.868 0.205 0.000 0.970 45 T HN 0.559 nan 8.240 nan 0.000 0.438 46 L N 5.383 126.761 121.223 0.257 0.000 2.360 46 L HA 0.486 4.835 4.340 0.015 0.000 0.276 46 L C 0.870 177.872 176.870 0.220 0.000 1.121 46 L CA 0.097 55.078 54.840 0.235 0.000 0.845 46 L CB 0.151 42.350 42.059 0.232 0.000 1.143 46 L HN 0.793 nan 8.230 nan 0.000 0.452 47 I N 0.702 121.398 120.570 0.210 0.000 4.139 47 I HA 0.462 4.640 4.170 0.015 0.000 0.335 47 I C -0.277 175.944 176.117 0.173 0.000 1.327 47 I CA -0.263 61.141 61.300 0.174 0.000 1.112 47 I CB -0.078 38.019 38.000 0.162 0.000 1.058 47 I HN 0.704 nan 8.210 nan 0.000 0.396 48 N N -0.717 118.104 118.700 0.202 0.000 3.339 48 N HA 0.070 4.819 4.740 0.015 0.000 0.275 48 N C 0.529 176.142 175.510 0.173 0.000 1.514 48 N CA 0.014 53.176 53.050 0.187 0.000 0.879 48 N CB 0.263 38.879 38.487 0.214 0.000 1.557 48 N HN -0.053 nan 8.380 nan 0.000 0.524 49 T N -2.313 112.323 114.554 0.136 0.000 2.929 49 T HA -0.076 4.283 4.350 0.015 0.000 0.271 49 T C 1.389 176.113 174.700 0.040 0.000 1.085 49 T CA 1.583 63.734 62.100 0.086 0.000 1.125 49 T CB -0.764 68.139 68.868 0.060 0.000 0.874 49 T HN 0.646 nan 8.240 nan 0.000 0.494 50 I N -5.382 115.205 120.570 0.028 0.000 4.403 50 I HA 0.536 4.715 4.170 0.015 0.000 0.331 50 I C -0.341 175.573 176.117 -0.338 0.000 1.327 50 I CA -1.167 60.017 61.300 -0.193 0.000 1.175 50 I CB 0.237 38.028 38.000 -0.348 0.000 1.165 50 I HN 0.027 nan 8.210 nan 0.000 0.413 51 W N 1.662 122.995 121.300 0.055 0.000 2.573 51 W HA 0.692 5.361 4.660 0.016 0.000 0.326 51 W C -0.759 175.811 176.519 0.085 0.000 1.049 51 W CA -0.833 56.548 57.345 0.060 0.000 1.220 51 W CB 1.795 31.284 29.460 0.049 0.000 1.373 51 W HN -0.361 nan 8.180 nan 0.000 0.507 52 V N 3.811 123.922 119.914 0.328 0.000 2.540 52 V HA 0.457 4.585 4.120 0.015 0.000 0.302 52 V C -0.521 175.731 176.094 0.263 0.000 1.035 52 V CA -1.121 61.331 62.300 0.255 0.000 0.873 52 V CB 1.707 33.648 31.823 0.197 0.000 0.992 52 V HN 0.292 nan 8.190 nan 0.000 0.428 53 V N 3.889 123.942 119.914 0.231 0.000 2.427 53 V HA 0.718 4.847 4.120 0.015 0.000 0.286 53 V C 0.260 176.467 176.094 0.189 0.000 1.034 53 V CA 0.244 62.669 62.300 0.207 0.000 0.893 53 V CB 1.603 33.538 31.823 0.186 0.000 0.982 53 V HN 0.979 nan 8.190 nan 0.000 0.452 54 S N 3.091 118.899 115.700 0.180 0.000 3.144 54 S HA 0.905 5.384 4.470 0.015 0.000 0.325 54 S C -0.749 173.902 174.600 0.084 0.000 1.161 54 S CA 0.088 58.380 58.200 0.154 0.000 0.920 54 S CB 1.740 65.076 63.200 0.227 0.000 1.340 54 S HN 1.088 nan 8.310 nan 0.000 0.681 55 A N 0.400 123.221 122.820 0.001 0.000 2.330 55 A HA 0.793 5.121 4.320 0.015 0.000 0.327 55 A C 0.971 178.474 177.584 -0.135 0.000 1.155 55 A CA 0.038 51.995 52.037 -0.133 0.000 0.803 55 A CB 0.847 19.669 19.000 -0.297 0.000 1.208 55 A HN 1.298 nan 8.150 nan 0.000 0.477 56 A N 1.305 124.000 122.820 -0.208 0.000 1.908 56 A HA -0.197 4.132 4.320 0.015 0.000 0.218 56 A C 1.803 179.249 177.584 -0.229 0.000 1.181 56 A CA 1.967 53.824 52.037 -0.299 0.000 0.627 56 A CB -1.161 17.279 19.000 -0.934 0.000 0.818 56 A HN 1.141 nan 8.150 nan 0.000 0.445 57 H N -1.801 117.147 119.070 -0.203 0.000 2.518 57 H HA -0.101 4.464 4.556 0.014 0.000 0.289 57 H C 1.771 177.088 175.328 -0.018 0.000 1.051 57 H CA 1.304 57.373 56.048 0.034 0.000 1.280 57 H CB -0.708 29.110 29.762 0.092 0.000 1.380 57 H HN 0.426 nan 8.280 nan 0.000 0.566 58 c N 0.759 119.085 118.600 -0.456 0.000 2.432 58 c HA 0.052 4.631 4.570 0.015 0.000 0.282 58 c C 0.678 174.375 174.090 -0.655 0.000 1.388 58 c CA 0.131 56.103 56.329 -0.594 0.000 1.777 58 c CB -1.377 40.594 42.510 -0.898 0.000 1.882 58 c HN 0.319 nan 8.230 nan 0.000 0.520 59 F N 0.563 120.513 119.950 0.000 0.000 2.470 59 F HA 0.324 4.860 4.527 0.014 0.000 0.329 59 F C 0.589 176.450 175.800 0.101 0.000 1.072 59 F CA -1.106 56.907 58.000 0.022 0.000 0.989 59 F CB 0.097 39.203 39.000 0.176 0.000 1.193 59 F HN -0.099 nan 8.300 nan 0.000 0.481 60 N N 1.815 120.387 118.700 -0.215 0.000 3.054 60 N HA -0.249 4.500 4.740 0.015 0.000 0.305 60 N C 0.299 175.742 175.510 -0.113 0.000 1.084 60 N CA 0.555 53.550 53.050 -0.091 0.000 0.842 60 N CB -0.468 37.982 38.487 -0.062 0.000 0.953 60 N HN 0.718 nan 8.380 nan 0.000 0.625 61 W N 0.363 121.682 121.300 0.032 0.000 2.538 61 W HA -0.078 4.592 4.660 0.016 0.000 0.254 61 W C 1.915 178.440 176.519 0.009 0.000 1.249 61 W CA 0.141 57.504 57.345 0.029 0.000 1.253 61 W CB -0.002 29.466 29.460 0.014 0.000 1.130 61 W HN 0.331 nan 8.180 nan 0.000 0.618 62 R N -0.123 120.478 120.500 0.168 0.000 2.334 62 R HA 0.061 4.410 4.340 0.015 0.000 0.216 62 R C 0.545 176.869 176.300 0.039 0.000 0.905 62 R CA 0.221 56.374 56.100 0.088 0.000 1.064 62 R CB -0.125 30.210 30.300 0.057 0.000 1.046 62 R HN 0.025 nan 8.270 nan 0.000 0.508 63 N N 0.490 119.205 118.700 0.026 0.000 2.321 63 N HA 0.065 4.814 4.740 0.015 0.000 0.242 63 N C -0.980 174.532 175.510 0.002 0.000 1.141 63 N CA -0.028 53.022 53.050 -0.000 0.000 0.864 63 N CB 0.673 39.147 38.487 -0.021 0.000 1.100 63 N HN -0.019 nan 8.380 nan 0.000 0.510 64 L N 1.931 123.176 121.223 0.036 0.000 2.260 64 L HA 0.419 4.768 4.340 0.015 0.000 0.289 64 L C -0.386 176.517 176.870 0.055 0.000 1.057 64 L CA -0.304 54.573 54.840 0.063 0.000 0.811 64 L CB 0.562 42.704 42.059 0.138 0.000 1.184 64 L HN -0.015 nan 8.230 nan 0.000 0.429 65 I N 3.437 124.030 120.570 0.038 0.000 2.509 65 I HA 0.573 4.752 4.170 0.015 0.000 0.293 65 I C 0.124 176.264 176.117 0.037 0.000 1.020 65 I CA -0.826 60.491 61.300 0.029 0.000 1.088 65 I CB 1.727 39.729 38.000 0.003 0.000 1.267 65 I HN 0.587 nan 8.210 nan 0.000 0.430 66 A N 6.479 129.326 122.820 0.045 0.000 2.303 66 A HA 0.743 5.072 4.320 0.015 0.000 0.320 66 A C -0.718 176.890 177.584 0.039 0.000 1.192 66 A CA -0.490 51.581 52.037 0.056 0.000 0.821 66 A CB 1.021 20.068 19.000 0.077 0.000 1.188 66 A HN 0.408 nan 8.150 nan 0.000 0.492 67 V N 4.288 124.219 119.914 0.029 0.000 2.384 67 V HA 0.403 4.532 4.120 0.015 0.000 0.287 67 V C -0.052 176.078 176.094 0.061 0.000 1.020 67 V CA -0.300 62.012 62.300 0.020 0.000 0.850 67 V CB 1.053 32.854 31.823 -0.037 0.000 0.987 67 V HN 0.813 nan 8.190 nan 0.000 0.436 68 L N 3.301 124.569 121.223 0.074 0.000 2.334 68 L HA 0.728 5.077 4.340 0.015 0.000 0.272 68 L C 1.244 178.175 176.870 0.102 0.000 1.020 68 L CA -0.015 54.888 54.840 0.105 0.000 0.812 68 L CB 1.760 43.877 42.059 0.097 0.000 1.264 68 L HN 0.895 nan 8.230 nan 0.000 0.439 69 G N 1.402 110.278 108.800 0.126 0.000 2.153 69 G HA2 -0.275 3.694 3.960 0.015 0.000 0.252 69 G HA3 -0.275 3.694 3.960 0.015 0.000 0.252 69 G C 0.040 175.027 174.900 0.145 0.000 0.994 69 G CA 0.443 45.618 45.100 0.126 0.000 0.698 69 G HN 0.631 nan 8.290 nan 0.000 0.521 70 E N -0.795 119.521 120.200 0.194 0.000 2.349 70 E HA 0.634 4.993 4.350 0.015 0.000 0.265 70 E C 0.842 177.707 176.600 0.443 0.000 1.064 70 E CA -0.071 56.452 56.400 0.206 0.000 0.886 70 E CB 0.707 30.417 29.700 0.016 0.000 1.036 70 E HN 0.492 nan 8.360 nan 0.000 0.413 71 H N 1.051 120.288 119.070 0.278 0.000 1.719 71 H HA 0.238 4.800 4.556 0.009 0.000 0.154 71 H C -0.980 174.554 175.328 0.344 0.000 1.014 71 H CA 0.212 56.452 56.048 0.321 0.000 1.028 71 H CB 0.321 30.163 29.762 0.134 0.000 0.866 71 H HN 0.461 nan 8.280 nan 0.000 0.314 72 D N 1.230 121.674 120.400 0.073 0.000 2.414 72 D HA 0.154 4.802 4.640 0.015 0.000 0.232 72 D C 0.951 177.195 176.300 -0.093 0.000 1.070 72 D CA -0.302 53.680 54.000 -0.031 0.000 0.839 72 D CB 1.014 41.837 40.800 0.037 0.000 1.079 72 D HN 0.458 nan 8.370 nan 0.000 0.521 73 L N 2.509 123.646 121.223 -0.143 0.000 2.362 73 L HA -0.099 4.250 4.340 0.015 0.000 0.219 73 L C 2.103 178.831 176.870 -0.236 0.000 1.134 73 L CA 0.886 55.572 54.840 -0.255 0.000 0.807 73 L CB -0.485 41.398 42.059 -0.294 0.000 0.927 73 L HN 0.372 nan 8.230 nan 0.000 0.447 74 S N -0.539 115.064 115.700 -0.162 0.000 2.561 74 S HA -0.012 4.467 4.470 0.015 0.000 0.225 74 S C 0.499 174.993 174.600 -0.177 0.000 0.977 74 S CA -0.238 57.878 58.200 -0.140 0.000 0.926 74 S CB -0.264 62.891 63.200 -0.076 0.000 0.769 74 S HN 0.665 nan 8.310 nan 0.000 0.533 75 E N -0.327 119.723 120.200 -0.250 0.000 2.392 75 E HA 0.404 4.763 4.350 0.015 0.000 0.279 75 E C -1.636 174.752 176.600 -0.352 0.000 0.964 75 E CA -1.061 55.193 56.400 -0.245 0.000 0.777 75 E CB 0.722 30.370 29.700 -0.087 0.000 1.249 75 E HN 0.260 nan 8.360 nan 0.000 0.449 76 H N 1.263 120.321 119.070 -0.019 0.000 2.469 76 H HA 0.409 4.959 4.556 -0.009 0.000 0.342 76 H C -1.065 174.249 175.328 -0.023 0.000 1.115 76 H CA -0.477 55.557 56.048 -0.023 0.000 1.204 76 H CB 1.891 31.636 29.762 -0.029 0.000 1.492 76 H HN 0.713 nan 8.280 nan 0.000 0.499 77 D N -0.411 120.042 120.400 0.089 0.000 2.531 77 D HA 0.214 4.863 4.640 0.015 0.000 0.244 77 D C 1.230 177.530 176.300 0.001 0.000 1.090 77 D CA -0.925 53.087 54.000 0.021 0.000 0.989 77 D CB 0.401 41.187 40.800 -0.025 0.000 1.433 77 D HN 0.484 nan 8.370 nan 0.000 0.492 78 G N -0.858 107.925 108.800 -0.028 0.000 2.708 78 G HA2 -0.118 3.851 3.960 0.015 0.000 0.210 78 G HA3 -0.118 3.851 3.960 0.015 0.000 0.210 78 G C 0.316 175.184 174.900 -0.052 0.000 1.141 78 G CA 0.260 45.340 45.100 -0.033 0.000 0.788 78 G HN 0.485 nan 8.290 nan 0.000 0.531 79 D N 0.131 120.477 120.400 -0.089 0.000 2.354 79 D HA 0.049 4.698 4.640 0.015 0.000 0.209 79 D C 0.600 176.887 176.300 -0.022 0.000 1.015 79 D CA 0.214 54.148 54.000 -0.110 0.000 0.867 79 D CB 0.426 41.031 40.800 -0.324 0.000 0.933 79 D HN 0.349 nan 8.370 nan 0.000 0.520 80 E N 1.115 121.318 120.200 0.004 0.000 2.338 80 E HA 0.233 4.592 4.350 0.015 0.000 0.272 80 E C -0.094 176.520 176.600 0.023 0.000 1.029 80 E CA 0.250 56.671 56.400 0.035 0.000 0.872 80 E CB 0.935 30.677 29.700 0.070 0.000 1.015 80 E HN 0.013 nan 8.360 nan 0.000 0.417 81 Q N 1.365 121.183 119.800 0.030 0.000 2.323 81 Q HA 0.476 4.824 4.340 0.015 0.000 0.271 81 Q C -1.173 174.840 176.000 0.021 0.000 1.048 81 Q CA -0.649 55.167 55.803 0.022 0.000 0.792 81 Q CB 2.334 31.090 28.738 0.030 0.000 1.280 81 Q HN 0.396 nan 8.270 nan 0.000 0.441 82 S N 1.896 117.601 115.700 0.009 0.000 2.503 82 S HA 0.664 5.143 4.470 0.015 0.000 0.301 82 S C -0.756 173.853 174.600 0.015 0.000 1.087 82 S CA -0.850 57.355 58.200 0.009 0.000 1.042 82 S CB 1.060 64.256 63.200 -0.008 0.000 1.043 82 S HN 0.338 nan 8.310 nan 0.000 0.489 83 R N 1.770 122.284 120.500 0.023 0.000 2.604 83 R HA 0.405 4.753 4.340 0.015 0.000 0.281 83 R C -0.916 175.407 176.300 0.037 0.000 1.020 83 R CA -0.857 55.261 56.100 0.031 0.000 0.899 83 R CB 1.234 31.548 30.300 0.023 0.000 1.205 83 R HN 0.545 nan 8.270 nan 0.000 0.450 84 R N 0.982 121.512 120.500 0.051 0.000 2.543 84 R HA 0.221 4.569 4.340 0.015 0.000 0.277 84 R C -0.039 176.287 176.300 0.044 0.000 1.074 84 R CA -0.498 55.624 56.100 0.037 0.000 1.076 84 R CB 0.422 30.727 30.300 0.008 0.000 0.993 84 R HN 0.234 nan 8.270 nan 0.000 0.459 85 V N 2.943 122.882 119.914 0.042 0.000 2.389 85 V HA 0.118 4.246 4.120 0.015 0.000 0.264 85 V C 1.295 177.404 176.094 0.024 0.000 1.049 85 V CA 0.118 62.442 62.300 0.041 0.000 0.932 85 V CB 0.893 32.766 31.823 0.084 0.000 1.011 85 V HN 0.919 nan 8.190 nan 0.000 0.475 86 A N 4.348 127.164 122.820 -0.006 0.000 2.072 86 A HA 0.128 4.456 4.320 0.015 0.000 0.216 86 A C 0.865 178.430 177.584 -0.032 0.000 1.156 86 A CA 0.613 52.639 52.037 -0.018 0.000 0.701 86 A CB 0.128 19.132 19.000 0.005 0.000 0.816 86 A HN 0.750 nan 8.150 nan 0.000 0.458 87 Q N -1.003 118.768 119.800 -0.047 0.000 2.352 87 Q HA 0.520 4.869 4.340 0.015 0.000 0.270 87 Q C -2.301 173.673 176.000 -0.044 0.000 1.006 87 Q CA -0.432 55.343 55.803 -0.047 0.000 0.880 87 Q CB 2.296 31.014 28.738 -0.033 0.000 1.392 87 Q HN 0.028 nan 8.270 nan 0.000 0.401 88 V N 5.465 125.320 119.914 -0.099 0.000 2.350 88 V HA 0.476 4.605 4.120 0.015 0.000 0.285 88 V C -0.478 175.535 176.094 -0.134 0.000 1.014 88 V CA -0.406 61.783 62.300 -0.184 0.000 0.831 88 V CB 1.325 32.940 31.823 -0.347 0.000 1.000 88 V HN 0.655 nan 8.190 nan 0.000 0.433 89 I N 6.989 127.546 120.570 -0.023 0.000 2.339 89 I HA 0.586 4.765 4.170 0.015 0.000 0.290 89 I C -0.208 176.018 176.117 0.181 0.000 0.994 89 I CA -0.455 60.873 61.300 0.047 0.000 1.191 89 I CB 1.324 39.334 38.000 0.017 0.000 1.343 89 I HN 0.569 nan 8.210 nan 0.000 0.458 90 I N 4.074 124.766 120.570 0.204 0.000 2.785 90 I HA 0.669 4.848 4.170 0.015 0.000 0.302 90 I C -2.853 173.435 176.117 0.286 0.000 1.069 90 I CA -2.866 58.562 61.300 0.214 0.000 1.045 90 I CB 2.068 40.101 38.000 0.056 0.000 1.236 90 I HN 0.176 nan 8.210 nan 0.000 0.429 91 P HA 0.099 nan 4.420 nan 0.000 0.268 91 P C 0.638 177.969 177.300 0.052 0.000 1.204 91 P CA -0.177 62.885 63.100 -0.063 0.000 0.768 91 P CB 0.966 32.286 31.700 -0.633 0.000 0.842 92 S N 0.978 116.742 115.700 0.107 0.000 2.469 92 S HA -0.159 4.320 4.470 0.015 0.000 0.238 92 S C 1.515 176.130 174.600 0.025 0.000 0.998 92 S CA 1.688 59.937 58.200 0.082 0.000 0.957 92 S CB -1.515 61.738 63.200 0.089 0.000 0.764 92 S HN 0.574 nan 8.310 nan 0.000 0.514 93 T N -2.018 112.496 114.554 -0.066 0.000 3.023 93 T HA 0.033 4.392 4.350 0.015 0.000 0.266 93 T C 0.580 175.267 174.700 -0.022 0.000 1.093 93 T CA 0.012 62.043 62.100 -0.116 0.000 1.129 93 T CB -0.833 67.808 68.868 -0.379 0.000 0.899 93 T HN 0.480 nan 8.240 nan 0.000 0.491 94 Y N 2.569 122.808 120.300 -0.101 0.000 2.620 94 Y HA 0.389 4.948 4.550 0.015 0.000 0.330 94 Y C -0.612 175.300 175.900 0.020 0.000 1.186 94 Y CA -1.180 56.919 58.100 -0.003 0.000 1.467 94 Y CB 0.431 38.883 38.460 -0.014 0.000 1.262 94 Y HN -0.060 nan 8.280 nan 0.000 0.550 95 V N 9.781 129.204 119.914 -0.819 0.000 2.334 95 V HA 0.301 4.430 4.120 0.015 0.000 0.281 95 V C -2.148 173.373 176.094 -0.956 0.000 1.016 95 V CA -2.220 59.689 62.300 -0.652 0.000 0.832 95 V CB 1.233 32.872 31.823 -0.307 0.000 0.999 95 V HN 0.755 nan 8.190 nan 0.000 0.439 96 P HA 0.168 nan 4.420 nan 0.000 0.265 96 P C 1.051 178.252 177.300 -0.165 0.000 1.187 96 P CA 1.518 64.465 63.100 -0.256 0.000 0.766 96 P CB 0.595 32.304 31.700 0.014 0.000 0.820 97 G N 0.937 109.709 108.800 -0.047 0.000 2.199 97 G HA2 -0.218 3.750 3.960 0.015 0.000 0.254 97 G HA3 -0.218 3.750 3.960 0.015 0.000 0.254 97 G C 0.407 175.236 174.900 -0.119 0.000 0.982 97 G CA 0.513 45.573 45.100 -0.066 0.000 0.632 97 G HN 0.837 nan 8.290 nan 0.000 0.529 98 T N -3.430 111.027 114.554 -0.162 0.000 2.844 98 T HA 0.700 5.059 4.350 0.015 0.000 0.274 98 T C 1.336 175.960 174.700 -0.127 0.000 0.991 98 T CA 1.051 63.040 62.100 -0.184 0.000 0.983 98 T CB 1.568 70.314 68.868 -0.202 0.000 1.310 98 T HN 0.838 nan 8.240 nan 0.000 0.596 99 T N -2.894 111.532 114.554 -0.213 0.000 2.971 99 T HA 0.264 4.623 4.350 0.015 0.000 0.252 99 T C 0.676 175.376 174.700 0.000 0.000 1.022 99 T CA -0.306 61.663 62.100 -0.218 0.000 0.980 99 T CB -0.651 67.706 68.868 -0.852 0.000 1.044 99 T HN 0.638 nan 8.240 nan 0.000 0.501 100 N N 1.299 119.996 118.700 -0.005 0.000 2.453 100 N HA -0.023 4.726 4.740 0.015 0.000 0.253 100 N C -0.512 175.050 175.510 0.087 0.000 1.252 100 N CA -0.295 52.745 53.050 -0.017 0.000 0.917 100 N CB 0.059 38.484 38.487 -0.102 0.000 1.117 100 N HN 0.318 nan 8.380 nan 0.000 0.442 101 H N 0.276 119.368 119.070 0.036 0.000 2.692 101 H HA -0.177 4.387 4.556 0.014 0.000 0.316 101 H C -0.832 174.393 175.328 -0.171 0.000 1.176 101 H CA 0.471 56.431 56.048 -0.147 0.000 1.142 101 H CB -1.303 28.309 29.762 -0.250 0.000 1.475 101 H HN 0.600 nan 8.280 nan 0.000 0.423 102 D N 1.106 121.491 120.400 -0.026 0.000 2.608 102 D HA 0.387 5.036 4.640 0.015 0.000 0.224 102 D C 0.340 176.516 176.300 -0.206 0.000 1.123 102 D CA -0.067 53.879 54.000 -0.090 0.000 1.030 102 D CB -0.407 40.468 40.800 0.126 0.000 1.093 102 D HN 0.536 nan 8.370 nan 0.000 0.497 103 I N 0.346 120.702 120.570 -0.357 0.000 2.894 103 I HA 0.703 4.882 4.170 0.015 0.000 0.302 103 I C -1.870 174.137 176.117 -0.183 0.000 1.188 103 I CA -0.796 60.316 61.300 -0.313 0.000 1.014 103 I CB 1.932 39.568 38.000 -0.607 0.000 1.242 103 I HN 0.174 nan 8.210 nan 0.000 0.430 104 A N 6.245 129.069 122.820 0.006 0.000 2.488 104 A HA 0.698 5.027 4.320 0.015 0.000 0.298 104 A C -2.165 175.532 177.584 0.188 0.000 1.044 104 A CA -0.446 51.661 52.037 0.116 0.000 0.693 104 A CB 1.698 20.787 19.000 0.148 0.000 1.272 104 A HN 0.624 nan 8.150 nan 0.000 0.402 105 L N 2.662 124.015 121.223 0.216 0.000 2.287 105 L HA 0.767 5.116 4.340 0.015 0.000 0.287 105 L C -1.550 175.480 176.870 0.266 0.000 1.022 105 L CA -0.449 54.532 54.840 0.235 0.000 0.814 105 L CB 0.986 43.109 42.059 0.107 0.000 1.217 105 L HN 0.558 nan 8.230 nan 0.000 0.420 106 L N 5.237 126.644 121.223 0.308 0.000 2.329 106 L HA 0.581 4.930 4.340 0.015 0.000 0.279 106 L C -0.045 176.885 176.870 0.100 0.000 1.014 106 L CA -0.236 54.717 54.840 0.189 0.000 0.814 106 L CB 1.560 43.703 42.059 0.139 0.000 1.257 106 L HN 0.580 nan 8.230 nan 0.000 0.424 107 R N 3.667 124.051 120.500 -0.194 0.000 2.255 107 R HA 0.578 4.926 4.340 0.015 0.000 0.326 107 R C -1.187 174.889 176.300 -0.374 0.000 0.986 107 R CA -0.587 55.072 56.100 -0.735 0.000 0.847 107 R CB 0.640 30.418 30.300 -0.870 0.000 1.111 107 R HN 0.618 nan 8.270 nan 0.000 0.452 108 L N 4.441 125.450 121.223 -0.356 0.000 2.349 108 L HA 0.114 4.463 4.340 0.015 0.000 0.275 108 L C 1.871 178.663 176.870 -0.130 0.000 1.115 108 L CA -0.353 54.394 54.840 -0.156 0.000 0.820 108 L CB 1.156 43.150 42.059 -0.110 0.000 1.135 108 L HN 0.772 nan 8.230 nan 0.000 0.445 109 H N 2.104 121.099 119.070 -0.126 0.000 2.422 109 H HA -0.035 4.529 4.556 0.014 0.000 0.298 109 H C -0.148 175.126 175.328 -0.091 0.000 1.098 109 H CA 0.978 56.965 56.048 -0.102 0.000 1.315 109 H CB 0.682 30.407 29.762 -0.061 0.000 1.382 109 H HN 0.532 nan 8.280 nan 0.000 0.523 110 Q N 0.560 120.261 119.800 -0.165 0.000 2.345 110 Q HA 0.328 4.677 4.340 0.015 0.000 0.275 110 Q C -2.610 173.325 176.000 -0.108 0.000 1.063 110 Q CA -2.131 53.556 55.803 -0.194 0.000 0.819 110 Q CB 2.692 31.338 28.738 -0.153 0.000 1.356 110 Q HN 0.263 nan 8.270 nan 0.000 0.418 111 P HA 0.095 nan 4.420 nan 0.000 0.272 111 P C -0.044 177.243 177.300 -0.021 0.000 1.230 111 P CA -0.248 62.820 63.100 -0.053 0.000 0.788 111 P CB 0.731 32.408 31.700 -0.037 0.000 0.949 112 V N -0.328 119.589 119.914 0.005 0.000 2.997 112 V HA 0.430 4.559 4.120 0.015 0.000 0.311 112 V C 0.051 176.162 176.094 0.028 0.000 1.066 112 V CA -0.774 61.539 62.300 0.022 0.000 1.039 112 V CB 1.165 33.014 31.823 0.044 0.000 1.081 112 V HN 0.241 nan 8.190 nan 0.000 0.467 113 V N 3.449 123.382 119.914 0.031 0.000 2.383 113 V HA 0.338 4.466 4.120 0.015 0.000 0.275 113 V C 0.284 176.406 176.094 0.046 0.000 1.036 113 V CA -0.488 61.832 62.300 0.033 0.000 0.889 113 V CB 1.051 32.890 31.823 0.026 0.000 0.985 113 V HN 0.734 nan 8.190 nan 0.000 0.459 114 L N 6.019 127.272 121.223 0.050 0.000 2.410 114 L HA 0.433 4.781 4.340 0.015 0.000 0.273 114 L C 0.759 177.660 176.870 0.051 0.000 1.152 114 L CA 0.375 55.250 54.840 0.059 0.000 0.855 114 L CB 0.750 42.846 42.059 0.063 0.000 1.129 114 L HN 0.922 nan 8.230 nan 0.000 0.463 115 T N -2.462 112.125 114.554 0.055 0.000 2.654 115 T HA 0.248 4.607 4.350 0.015 0.000 0.289 115 T C 0.361 175.078 174.700 0.029 0.000 1.062 115 T CA -0.711 61.422 62.100 0.054 0.000 1.041 115 T CB 1.308 70.226 68.868 0.084 0.000 1.417 115 T HN 0.360 nan 8.240 nan 0.000 0.510 116 D N -0.400 120.012 120.400 0.021 0.000 2.310 116 D HA 0.070 4.719 4.640 0.015 0.000 0.212 116 D C 1.099 177.221 176.300 -0.296 0.000 0.965 116 D CA 1.202 55.133 54.000 -0.115 0.000 0.879 116 D CB -0.147 40.577 40.800 -0.127 0.000 0.921 116 D HN 0.643 nan 8.370 nan 0.000 0.510 117 H N -1.835 117.209 119.070 -0.044 0.000 2.755 117 H HA 0.339 4.907 4.556 0.021 0.000 0.273 117 H C -0.473 174.824 175.328 -0.052 0.000 1.055 117 H CA -0.030 55.980 56.048 -0.064 0.000 1.191 117 H CB 1.068 30.804 29.762 -0.043 0.000 1.536 117 H HN -0.176 nan 8.280 nan 0.000 0.529 118 V N 1.729 121.678 119.914 0.059 0.000 2.398 118 V HA 0.373 4.502 4.120 0.015 0.000 0.282 118 V C -0.862 175.270 176.094 0.064 0.000 1.014 118 V CA -0.702 61.635 62.300 0.062 0.000 0.838 118 V CB 1.805 33.677 31.823 0.083 0.000 1.018 118 V HN -0.092 nan 8.190 nan 0.000 0.432 119 V N 6.792 126.754 119.914 0.080 0.000 2.760 119 V HA 0.565 4.694 4.120 0.015 0.000 0.309 119 V C -2.420 173.860 176.094 0.311 0.000 1.077 119 V CA -1.756 60.641 62.300 0.162 0.000 0.910 119 V CB 3.218 35.127 31.823 0.143 0.000 1.008 119 V HN 0.627 nan 8.190 nan 0.000 0.424 120 P HA 0.300 nan 4.420 nan 0.000 0.277 120 P C -0.955 176.499 177.300 0.256 0.000 1.240 120 P CA -0.383 62.880 63.100 0.272 0.000 0.798 120 P CB 1.645 33.454 31.700 0.182 0.000 0.979 121 L N 3.076 124.351 121.223 0.087 0.000 2.334 121 L HA 0.311 4.660 4.340 0.015 0.000 0.277 121 L C -0.483 176.303 176.870 -0.140 0.000 1.075 121 L CA -0.440 54.189 54.840 -0.351 0.000 0.804 121 L CB 0.578 42.249 42.059 -0.647 0.000 1.174 121 L HN 0.415 nan 8.230 nan 0.000 0.438 122 C N 5.101 124.286 119.300 -0.191 0.000 2.629 122 C HA 0.307 4.776 4.460 0.015 0.000 0.410 122 C C 0.286 175.356 174.990 0.133 0.000 1.339 122 C CA -0.761 58.233 59.018 -0.041 0.000 1.810 122 C CB -0.504 27.120 27.740 -0.193 0.000 2.549 122 C HN 0.668 nan 8.230 nan 0.000 0.589 123 L N 8.382 129.704 121.223 0.164 0.000 2.281 123 L HA 0.476 4.825 4.340 0.015 0.000 0.285 123 L C -1.570 175.458 176.870 0.264 0.000 1.074 123 L CA -0.949 54.009 54.840 0.196 0.000 0.817 123 L CB 0.415 42.561 42.059 0.145 0.000 1.168 123 L HN 0.527 nan 8.230 nan 0.000 0.434 124 P HA 0.242 nan 4.420 nan 0.000 0.280 124 P C -0.963 176.454 177.300 0.195 0.000 1.272 124 P CA -0.627 62.651 63.100 0.297 0.000 0.819 124 P CB 0.926 32.771 31.700 0.241 0.000 1.122 125 E N 0.013 120.323 120.200 0.182 0.000 2.374 125 E HA 0.068 4.427 4.350 0.015 0.000 0.260 125 E C 1.311 177.980 176.600 0.115 0.000 1.101 125 E CA -0.333 56.142 56.400 0.124 0.000 0.907 125 E CB 0.923 30.677 29.700 0.090 0.000 1.014 125 E HN 0.407 nan 8.360 nan 0.000 0.427 126 R N 0.877 121.427 120.500 0.083 0.000 2.070 126 R HA -0.179 4.169 4.340 0.015 0.000 0.233 126 R C 2.326 178.636 176.300 0.017 0.000 1.137 126 R CA 2.522 58.654 56.100 0.054 0.000 0.945 126 R CB -0.571 29.761 30.300 0.053 0.000 0.845 126 R HN 0.770 nan 8.270 nan 0.000 0.430 127 T N -0.803 113.767 114.554 0.026 0.000 2.684 127 T HA -0.209 4.149 4.350 0.015 0.000 0.267 127 T C 0.940 175.639 174.700 -0.002 0.000 1.036 127 T CA 0.713 62.815 62.100 0.004 0.000 1.148 127 T CB -0.724 68.153 68.868 0.015 0.000 0.863 127 T HN 0.230 nan 8.240 nan 0.000 0.436 128 F N 3.389 123.263 119.950 -0.127 0.000 2.629 128 F HA 0.410 4.946 4.527 0.014 0.000 0.369 128 F C -0.002 175.644 175.800 -0.255 0.000 1.125 128 F CA -0.486 57.392 58.000 -0.203 0.000 1.330 128 F CB 0.017 38.882 39.000 -0.225 0.000 1.071 128 F HN 0.246 nan 8.300 nan 0.000 0.595 135 F N 1.468 121.415 119.950 -0.005 0.000 2.379 135 F HA 0.647 5.182 4.527 0.015 0.000 0.332 135 F C 0.075 175.882 175.800 0.012 0.000 1.096 135 F CA 0.076 58.086 58.000 0.016 0.000 1.105 135 F CB 2.078 41.112 39.000 0.057 0.000 1.189 135 F HN -0.008 nan 8.300 nan 0.000 0.515 136 S N 1.786 117.589 115.700 0.171 0.000 2.588 136 S HA 0.676 5.155 4.470 0.015 0.000 0.275 136 S C -1.171 173.426 174.600 -0.006 0.000 1.130 136 S CA -0.803 57.388 58.200 -0.015 0.000 0.855 136 S CB 1.655 64.566 63.200 -0.482 0.000 1.116 136 S HN 0.376 nan 8.310 nan 0.000 0.472 137 L N 2.293 123.546 121.223 0.050 0.000 2.317 137 L HA 0.763 5.111 4.340 0.015 0.000 0.281 137 L C -0.507 176.371 176.870 0.013 0.000 1.024 137 L CA -0.940 53.942 54.840 0.070 0.000 0.810 137 L CB 1.500 43.628 42.059 0.114 0.000 1.240 137 L HN 0.499 nan 8.230 nan 0.000 0.427 138 V N -0.042 119.914 119.914 0.071 0.000 2.680 138 V HA 0.942 5.071 4.120 0.015 0.000 0.309 138 V C -0.225 175.927 176.094 0.096 0.000 1.052 138 V CA -0.376 62.011 62.300 0.145 0.000 0.908 138 V CB 1.652 33.640 31.823 0.275 0.000 1.001 138 V HN 0.875 nan 8.190 nan 0.000 0.431 139 S N 1.526 117.272 115.700 0.076 0.000 2.671 139 S HA 1.068 5.547 4.470 0.015 0.000 0.277 139 S C -0.128 174.431 174.600 -0.069 0.000 1.165 139 S CA -0.256 57.923 58.200 -0.036 0.000 0.822 139 S CB 1.515 64.649 63.200 -0.110 0.000 1.150 139 S HN 2.543 nan 8.310 nan 0.000 0.479 140 G N -0.842 107.820 108.800 -0.230 0.000 2.337 140 G HA2 0.338 4.306 3.960 0.015 0.000 0.298 140 G HA3 0.338 4.306 3.960 0.015 0.000 0.298 140 G C -1.518 173.200 174.900 -0.303 0.000 1.335 140 G CA -0.799 44.170 45.100 -0.218 0.000 0.875 140 G HN 0.656 nan 8.290 nan 0.000 0.579 141 W N 1.456 122.757 121.300 0.001 0.000 3.151 141 W HA 0.406 5.076 4.660 0.016 0.000 0.424 141 W C 1.118 177.631 176.519 -0.011 0.000 1.012 141 W CA -0.112 57.222 57.345 -0.019 0.000 2.018 141 W CB 0.716 30.156 29.460 -0.032 0.000 1.087 141 W HN 0.840 nan 8.180 nan 0.000 0.740 142 G N 1.075 109.964 108.800 0.149 0.000 2.583 142 G HA2 0.078 4.046 3.960 0.015 0.000 0.275 142 G HA3 0.078 4.046 3.960 0.015 0.000 0.275 142 G C 0.043 174.986 174.900 0.073 0.000 1.342 142 G CA -0.460 44.703 45.100 0.104 0.000 1.030 142 G HN 0.078 nan 8.290 nan 0.000 0.520 143 Q N -0.818 119.014 119.800 0.054 0.000 2.330 143 Q HA 0.140 4.489 4.340 0.015 0.000 0.279 143 Q C 1.227 177.245 176.000 0.031 0.000 1.024 143 Q CA -0.171 55.655 55.803 0.038 0.000 0.900 143 Q CB 1.203 29.958 28.738 0.029 0.000 1.221 143 Q HN 0.389 nan 8.270 nan 0.000 0.396 144 L N 2.061 123.298 121.223 0.024 0.000 2.418 144 L HA 0.092 4.440 4.340 0.015 0.000 0.218 144 L C 0.291 177.170 176.870 0.014 0.000 1.125 144 L CA 0.659 55.509 54.840 0.016 0.000 0.835 144 L CB 0.133 42.199 42.059 0.011 0.000 0.953 144 L HN 0.446 nan 8.230 nan 0.000 0.454 145 L N -1.512 119.719 121.223 0.015 0.000 2.466 145 L HA 0.207 4.556 4.340 0.015 0.000 0.258 145 L C 0.522 177.400 176.870 0.013 0.000 0.973 145 L CA -0.636 54.211 54.840 0.012 0.000 0.826 145 L CB 2.100 44.163 42.059 0.008 0.000 1.372 145 L HN -0.216 nan 8.230 nan 0.000 0.409 146 D N 1.513 121.920 120.400 0.012 0.000 2.347 146 D HA -0.211 4.438 4.640 0.015 0.000 0.189 146 D C 0.698 177.002 176.300 0.007 0.000 1.020 146 D CA 1.994 56.000 54.000 0.009 0.000 0.875 146 D CB 0.365 41.168 40.800 0.006 0.000 0.928 146 D HN 0.618 nan 8.370 nan 0.000 0.454 150 A N -0.554 122.272 122.820 0.011 0.000 2.272 150 A HA 0.798 5.127 4.320 0.015 0.000 0.275 150 A C 1.040 178.638 177.584 0.022 0.000 1.096 150 A CA 0.734 52.779 52.037 0.013 0.000 0.822 150 A CB 0.059 19.065 19.000 0.009 0.000 1.088 150 A HN 1.955 nan 8.150 nan 0.000 0.495 151 T N -1.297 113.274 114.554 0.029 0.000 2.874 151 T HA 0.628 4.987 4.350 0.015 0.000 0.281 151 T C 0.209 174.945 174.700 0.061 0.000 0.994 151 T CA -0.061 62.070 62.100 0.051 0.000 1.015 151 T CB 1.051 69.954 68.868 0.060 0.000 1.028 151 T HN 1.420 nan 8.240 nan 0.000 0.523 152 A N 1.195 124.073 122.820 0.097 0.000 2.327 152 A HA 0.593 4.922 4.320 0.015 0.000 0.283 152 A C 1.154 178.843 177.584 0.175 0.000 1.127 152 A CA -0.880 51.218 52.037 0.101 0.000 0.810 152 A CB -0.018 19.019 19.000 0.061 0.000 1.066 152 A HN 0.945 nan 8.150 nan 0.000 0.492 153 L N 0.557 121.843 121.223 0.107 0.000 2.249 153 L HA 0.095 4.444 4.340 0.015 0.000 0.207 153 L C 0.704 177.661 176.870 0.144 0.000 1.090 153 L CA 0.874 55.766 54.840 0.086 0.000 0.802 153 L CB -0.039 42.028 42.059 0.014 0.000 0.947 153 L HN 0.700 nan 8.230 nan 0.000 0.453 154 E N 0.887 121.130 120.200 0.072 0.000 2.183 154 E HA 0.252 4.610 4.350 0.015 0.000 0.271 154 E C -1.008 175.465 176.600 -0.211 0.000 0.919 154 E CA -1.073 55.266 56.400 -0.102 0.000 0.781 154 E CB 2.654 32.227 29.700 -0.212 0.000 1.140 154 E HN -0.134 nan 8.360 nan 0.000 0.402 155 L N 3.705 124.660 121.223 -0.448 0.000 2.640 155 L HA -0.060 4.289 4.340 0.015 0.000 0.280 155 L C -0.704 175.884 176.870 -0.470 0.000 1.229 155 L CA 1.065 55.363 54.840 -0.904 0.000 0.919 155 L CB -0.010 41.570 42.059 -0.799 0.000 1.168 155 L HN 0.504 nan 8.230 nan 0.000 0.496 156 M N 5.977 125.318 119.600 -0.432 0.000 2.404 156 M HA 0.486 4.974 4.480 0.015 0.000 0.338 156 M C -0.484 175.705 176.300 -0.185 0.000 1.150 156 M CA -0.503 54.666 55.300 -0.219 0.000 1.016 156 M CB 1.384 33.901 32.600 -0.138 0.000 1.672 156 M HN 0.456 nan 8.290 nan 0.000 0.448 157 V N 4.207 124.055 119.914 -0.109 0.000 2.962 157 V HA 0.864 4.992 4.120 0.015 0.000 0.313 157 V C -1.966 174.123 176.094 -0.010 0.000 1.099 157 V CA -0.769 61.490 62.300 -0.068 0.000 0.971 157 V CB 2.855 34.624 31.823 -0.090 0.000 1.028 157 V HN 0.841 nan 8.190 nan 0.000 0.430 158 L N 4.288 125.533 121.223 0.038 0.000 2.472 158 L HA 0.570 4.919 4.340 0.015 0.000 0.260 158 L C -0.862 176.092 176.870 0.139 0.000 0.963 158 L CA -0.150 54.743 54.840 0.088 0.000 0.829 158 L CB 2.296 44.426 42.059 0.119 0.000 1.348 158 L HN 0.781 nan 8.230 nan 0.000 0.408 159 N N 2.495 121.300 118.700 0.175 0.000 2.426 159 N HA 0.677 5.426 4.740 0.015 0.000 0.275 159 N C -1.283 174.505 175.510 0.463 0.000 1.019 159 N CA -0.499 52.703 53.050 0.253 0.000 0.941 159 N CB 1.230 39.786 38.487 0.116 0.000 1.123 159 N HN 0.515 nan 8.380 nan 0.000 0.486 160 V N 1.744 121.915 119.914 0.428 0.000 2.789 160 V HA 0.706 4.834 4.120 0.015 0.000 0.311 160 V C -2.716 173.413 176.094 0.058 0.000 1.073 160 V CA -2.239 60.243 62.300 0.303 0.000 0.921 160 V CB 1.952 33.893 31.823 0.197 0.000 1.009 160 V HN 0.521 nan 8.190 nan 0.000 0.426 161 P HA 0.449 nan 4.420 nan 0.000 0.290 161 P C -0.965 176.123 177.300 -0.353 0.000 1.276 161 P CA -0.484 62.215 63.100 -0.669 0.000 0.808 161 P CB 1.972 33.116 31.700 -0.927 0.000 0.966 162 R N 2.864 123.182 120.500 -0.303 0.000 2.500 162 R HA 0.562 4.911 4.340 0.015 0.000 0.275 162 R C -1.024 175.107 176.300 -0.282 0.000 1.051 162 R CA -0.165 55.793 56.100 -0.237 0.000 1.088 162 R CB 0.165 30.291 30.300 -0.290 0.000 1.063 162 R HN 0.304 nan 8.270 nan 0.000 0.511 163 L N 3.462 124.529 121.223 -0.259 0.000 2.401 163 L HA 0.456 4.805 4.340 0.015 0.000 0.266 163 L C -0.259 176.483 176.870 -0.214 0.000 0.991 163 L CA -0.490 54.177 54.840 -0.289 0.000 0.818 163 L CB 2.052 43.839 42.059 -0.453 0.000 1.321 163 L HN 0.719 nan 8.230 nan 0.000 0.413 164 M N 0.934 120.420 119.600 -0.190 0.000 2.243 164 M HA 0.103 4.592 4.480 0.015 0.000 0.341 164 M C 1.281 177.509 176.300 -0.121 0.000 1.130 164 M CA 0.030 55.245 55.300 -0.143 0.000 1.162 164 M CB 1.131 33.655 32.600 -0.127 0.000 1.497 164 M HN 0.783 nan 8.290 nan 0.000 0.456 165 T N 0.671 115.179 114.554 -0.077 0.000 2.685 165 T HA -0.270 4.089 4.350 0.015 0.000 0.268 165 T C 1.559 176.226 174.700 -0.055 0.000 1.034 165 T CA 1.886 63.956 62.100 -0.051 0.000 1.149 165 T CB -0.223 68.634 68.868 -0.020 0.000 0.860 165 T HN 0.715 nan 8.240 nan 0.000 0.449 166 Q N 0.564 120.330 119.800 -0.056 0.000 2.077 166 Q HA -0.209 4.139 4.340 0.015 0.000 0.206 166 Q C 1.918 177.885 176.000 -0.055 0.000 0.989 166 Q CA 1.916 57.692 55.803 -0.045 0.000 0.853 166 Q CB -0.141 28.570 28.738 -0.046 0.000 0.907 166 Q HN 0.499 nan 8.270 nan 0.000 0.418 167 D N -0.106 120.241 120.400 -0.088 0.000 2.117 167 D HA -0.163 4.486 4.640 0.015 0.000 0.197 167 D C 2.024 178.247 176.300 -0.128 0.000 0.987 167 D CA 1.110 55.047 54.000 -0.105 0.000 0.829 167 D CB -0.444 40.271 40.800 -0.142 0.000 0.961 167 D HN 0.369 nan 8.370 nan 0.000 0.460 168 c N 1.105 119.595 118.600 -0.183 0.000 2.413 168 c HA -0.075 4.504 4.570 0.015 0.000 0.276 168 c C 1.336 175.421 174.090 -0.009 0.000 1.236 168 c CA -0.051 56.156 56.329 -0.204 0.000 1.735 168 c CB -1.050 41.351 42.510 -0.182 0.000 2.031 168 c HN 0.153 nan 8.230 nan 0.000 0.474 169 L N 2.423 123.646 121.223 0.001 0.000 2.490 169 L HA 0.232 4.581 4.340 0.015 0.000 0.274 169 L C -1.030 175.862 176.870 0.036 0.000 1.201 169 L CA -1.065 53.798 54.840 0.038 0.000 0.869 169 L CB -0.646 41.429 42.059 0.028 0.000 1.123 169 L HN 0.352 nan 8.230 nan 0.000 0.484 176 I N 1.947 122.639 120.570 0.203 0.000 2.281 176 I HA 0.144 4.323 4.170 0.015 0.000 0.293 176 I C 1.569 177.762 176.117 0.127 0.000 1.085 176 I CA -0.180 61.254 61.300 0.223 0.000 1.257 176 I CB -0.587 37.506 38.000 0.156 0.000 1.430 176 I HN 0.566 nan 8.210 nan 0.000 0.489 177 T N 2.764 117.395 114.554 0.128 0.000 2.729 177 T HA 0.169 4.527 4.350 0.015 0.000 0.298 177 T C 1.287 175.977 174.700 -0.017 0.000 1.013 177 T CA -0.477 61.660 62.100 0.062 0.000 0.957 177 T CB 0.997 69.934 68.868 0.114 0.000 1.130 177 T HN 0.620 nan 8.240 nan 0.000 0.526 178 E N -0.219 119.874 120.200 -0.179 0.000 2.427 178 E HA -0.111 4.247 4.350 0.015 0.000 0.196 178 E C 0.545 176.897 176.600 -0.413 0.000 1.028 178 E CA 0.842 57.047 56.400 -0.324 0.000 0.864 178 E CB -0.438 28.980 29.700 -0.469 0.000 0.813 178 E HN 0.828 nan 8.360 nan 0.000 0.514 179 Y N 0.761 121.062 120.300 0.001 0.000 2.532 179 Y HA 0.380 4.939 4.550 0.014 0.000 0.283 179 Y C 0.863 176.821 175.900 0.097 0.000 1.181 179 Y CA 0.072 58.188 58.100 0.026 0.000 1.256 179 Y CB 0.037 38.451 38.460 -0.076 0.000 1.112 179 Y HN -0.065 nan 8.280 nan 0.000 0.521 180 M N -0.406 119.286 119.600 0.152 0.000 2.664 180 M HA 0.560 5.049 4.480 0.015 0.000 0.279 180 M C -1.569 174.812 176.300 0.135 0.000 1.275 180 M CA -1.028 54.332 55.300 0.100 0.000 0.829 180 M CB 3.211 35.889 32.600 0.131 0.000 1.727 180 M HN -0.042 nan 8.290 nan 0.000 0.459 181 F N -1.363 118.588 119.950 0.002 0.000 2.688 181 F HA 0.751 5.287 4.527 0.014 0.000 0.308 181 F C -1.761 174.011 175.800 -0.048 0.000 1.117 181 F CA -1.517 56.447 58.000 -0.060 0.000 0.976 181 F CB 0.371 39.306 39.000 -0.108 0.000 1.291 181 F HN 0.597 nan 8.300 nan 0.000 0.439 182 c N 2.171 120.879 118.600 0.180 0.000 2.351 182 c HA 0.980 5.559 4.570 0.015 0.000 0.359 182 c C 0.203 174.387 174.090 0.156 0.000 1.193 182 c CA 0.065 56.445 56.329 0.084 0.000 2.270 182 c CB 0.725 43.179 42.510 -0.094 0.000 2.369 182 c HN 1.220 nan 8.230 nan 0.000 0.553 183 A N 1.363 124.292 122.820 0.180 0.000 2.541 183 A HA 0.607 4.936 4.320 0.015 0.000 0.285 183 A C -1.426 176.304 177.584 0.244 0.000 1.058 183 A CA -0.445 51.655 52.037 0.105 0.000 0.886 183 A CB 0.082 19.091 19.000 0.016 0.000 1.411 183 A HN 0.725 nan 8.150 nan 0.000 0.403 184 Y N 1.169 121.611 120.300 0.236 0.000 2.320 184 Y HA 0.448 5.006 4.550 0.014 0.000 0.324 184 Y C 1.582 177.290 175.900 -0.320 0.000 1.190 184 Y CA 0.182 58.329 58.100 0.078 0.000 1.215 184 Y CB 1.680 40.188 38.460 0.080 0.000 1.221 184 Y HN 0.726 nan 8.280 nan 0.000 0.486 185 S N -1.408 114.083 115.700 -0.348 0.000 2.572 185 S HA -0.007 4.472 4.470 0.015 0.000 0.228 185 S C 0.322 174.817 174.600 -0.174 0.000 0.963 185 S CA -0.032 57.855 58.200 -0.522 0.000 0.939 185 S CB -0.388 62.382 63.200 -0.717 0.000 0.804 185 S HN 0.745 nan 8.310 nan 0.000 0.480 186 D N 1.230 121.609 120.400 -0.036 0.000 2.342 186 D HA 0.246 4.894 4.640 0.015 0.000 0.221 186 D C 1.046 177.340 176.300 -0.010 0.000 1.101 186 D CA 0.139 54.134 54.000 -0.008 0.000 0.837 186 D CB -0.667 40.149 40.800 0.028 0.000 0.938 186 D HN 0.467 nan 8.370 nan 0.000 0.508 187 G N 1.311 110.103 108.800 -0.013 0.000 2.385 187 G HA2 -0.313 3.655 3.960 0.015 0.000 0.294 187 G HA3 -0.313 3.655 3.960 0.015 0.000 0.294 187 G C -0.209 174.687 174.900 -0.007 0.000 1.070 187 G CA -0.159 44.939 45.100 -0.003 0.000 1.172 187 G HN 0.426 nan 8.290 nan 0.000 0.516 188 K N 0.539 120.922 120.400 -0.029 0.000 2.436 188 K HA 0.449 4.778 4.320 0.015 0.000 0.275 188 K C 0.209 176.934 176.600 0.208 0.000 0.999 188 K CA 0.401 56.715 56.287 0.046 0.000 0.980 188 K CB 0.654 33.114 32.500 -0.068 0.000 0.919 188 K HN 0.483 nan 8.250 nan 0.000 0.484 189 D N -0.274 120.235 120.400 0.182 0.000 2.807 189 D HA 0.061 4.710 4.640 0.015 0.000 0.279 189 D C -1.118 175.280 176.300 0.162 0.000 1.247 189 D CA -0.369 53.755 54.000 0.206 0.000 0.749 189 D CB 0.758 41.645 40.800 0.146 0.000 1.264 189 D HN 0.415 nan 8.370 nan 0.000 0.421 190 S N -0.249 115.557 115.700 0.175 0.000 2.686 190 S HA 0.783 5.262 4.470 0.015 0.000 0.270 190 S C 0.145 174.784 174.600 0.064 0.000 1.194 190 S CA -0.482 57.795 58.200 0.130 0.000 0.990 190 S CB 1.466 64.758 63.200 0.155 0.000 1.029 190 S HN 0.802 nan 8.310 nan 0.000 0.560 191 c N -0.572 118.056 118.600 0.048 0.000 3.293 191 c HA 0.508 5.087 4.570 0.015 0.000 0.362 191 c C -1.185 172.928 174.090 0.039 0.000 1.539 191 c CA -0.870 55.479 56.329 0.033 0.000 1.201 191 c CB 0.710 43.241 42.510 0.036 0.000 1.770 191 c HN 1.011 nan 8.230 nan 0.000 0.440 192 K N 1.050 121.471 120.400 0.035 0.000 2.524 192 K HA 0.368 4.697 4.320 0.015 0.000 0.279 192 K C 1.061 177.694 176.600 0.055 0.000 0.993 192 K CA 1.526 57.839 56.287 0.043 0.000 1.030 192 K CB 0.059 32.576 32.500 0.028 0.000 0.891 192 K HN 1.325 nan 8.250 nan 0.000 0.488 193 G N 2.830 111.671 108.800 0.069 0.000 2.258 193 G HA2 -0.226 3.743 3.960 0.015 0.000 0.233 193 G HA3 -0.226 3.743 3.960 0.015 0.000 0.233 193 G C 0.499 175.458 174.900 0.098 0.000 1.006 193 G CA 0.172 45.317 45.100 0.075 0.000 0.620 193 G HN 0.699 nan 8.290 nan 0.000 0.511 194 D N 1.062 121.517 120.400 0.090 0.000 2.346 194 D HA 0.191 4.840 4.640 0.015 0.000 0.206 194 D C 1.370 177.725 176.300 0.091 0.000 1.001 194 D CA 0.734 54.791 54.000 0.095 0.000 0.871 194 D CB 0.073 40.920 40.800 0.080 0.000 0.943 194 D HN 0.370 nan 8.370 nan 0.000 0.518 195 S N -0.293 115.459 115.700 0.088 0.000 2.599 195 S HA 0.211 4.690 4.470 0.015 0.000 0.303 195 S C 1.599 176.204 174.600 0.008 0.000 1.267 195 S CA 0.961 59.209 58.200 0.080 0.000 1.055 195 S CB 0.683 63.994 63.200 0.184 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.066 110.863 108.800 -0.005 0.000 2.253 196 G HA2 -0.201 3.768 3.960 0.015 0.000 0.251 196 G HA3 -0.201 3.768 3.960 0.015 0.000 0.251 196 G C 0.438 175.397 174.900 0.099 0.000 0.998 196 G CA 0.058 45.163 45.100 0.009 0.000 0.621 196 G HN 1.164 nan 8.290 nan 0.000 0.524 197 G N 0.953 109.827 108.800 0.123 0.000 2.634 197 G HA2 0.589 4.558 3.960 0.015 0.000 0.255 197 G HA3 0.589 4.558 3.960 0.015 0.000 0.255 197 G C -1.774 173.249 174.900 0.205 0.000 1.205 197 G CA -0.190 45.009 45.100 0.165 0.000 0.884 197 G HN 0.377 nan 8.290 nan 0.000 0.549 198 P HA 0.131 nan 4.420 nan 0.000 0.281 198 P C -1.033 176.441 177.300 0.290 0.000 1.249 198 P CA -0.183 63.067 63.100 0.250 0.000 0.810 198 P CB 1.327 33.167 31.700 0.234 0.000 1.008 199 H N 1.716 120.914 119.070 0.214 0.000 2.866 199 H HA 0.538 5.103 4.556 0.015 0.000 0.287 199 H C -1.495 173.949 175.328 0.193 0.000 1.106 199 H CA -0.593 55.568 56.048 0.189 0.000 1.396 199 H CB 0.642 30.509 29.762 0.175 0.000 1.469 199 H HN 0.434 nan 8.280 nan 0.000 0.500 200 A N 4.300 127.172 122.820 0.087 0.000 2.292 200 A HA 0.494 4.823 4.320 0.015 0.000 0.319 200 A C -0.186 177.598 177.584 0.334 0.000 1.206 200 A CA -0.602 51.559 52.037 0.207 0.000 0.835 200 A CB 0.772 19.870 19.000 0.163 0.000 1.164 200 A HN 0.639 nan 8.150 nan 0.000 0.505 201 T N 2.308 117.069 114.554 0.345 0.000 2.771 201 T HA 0.354 4.713 4.350 0.015 0.000 0.281 201 T C -0.549 174.273 174.700 0.203 0.000 0.982 201 T CA 0.019 62.272 62.100 0.255 0.000 0.978 201 T CB 0.301 69.256 68.868 0.144 0.000 0.930 201 T HN 0.654 nan 8.240 nan 0.000 0.447 202 H N 2.507 121.369 119.070 -0.346 0.000 2.620 202 H HA 0.439 5.005 4.556 0.016 0.000 0.313 202 H C -1.470 173.728 175.328 -0.216 0.000 1.075 202 H CA -0.725 54.794 56.048 -0.881 0.000 1.397 202 H CB 0.128 28.996 29.762 -1.492 0.000 1.446 202 H HN 0.631 nan 8.280 nan 0.000 0.493 203 Y N 4.898 125.065 120.300 -0.223 0.000 2.330 203 Y HA 0.220 4.779 4.550 0.014 0.000 0.324 203 Y C -0.347 175.502 175.900 -0.084 0.000 1.093 203 Y CA -0.990 57.046 58.100 -0.107 0.000 1.103 203 Y CB 0.718 39.238 38.460 0.100 0.000 1.183 203 Y HN 0.805 nan 8.280 nan 0.000 0.433 204 R N 4.351 124.399 120.500 -0.755 0.000 3.225 204 R HA -0.228 4.121 4.340 0.015 0.000 0.245 204 R C 0.924 177.070 176.300 -0.256 0.000 0.928 204 R CA 1.308 57.088 56.100 -0.533 0.000 0.632 204 R CB -1.896 28.052 30.300 -0.586 0.000 1.038 204 R HN 1.578 nan 8.270 nan 0.000 0.461 205 G N -1.423 107.193 108.800 -0.307 0.000 2.179 205 G HA2 -0.316 3.653 3.960 0.015 0.000 0.260 205 G HA3 -0.316 3.653 3.960 0.015 0.000 0.260 205 G C 0.126 175.067 174.900 0.070 0.000 0.977 205 G CA 0.613 45.668 45.100 -0.074 0.000 0.641 205 G HN 0.510 nan 8.290 nan 0.000 0.533 206 T N -0.715 113.866 114.554 0.044 0.000 2.916 206 T HA 0.548 4.907 4.350 0.015 0.000 0.305 206 T C -0.993 173.668 174.700 -0.065 0.000 1.119 206 T CA -0.552 61.566 62.100 0.029 0.000 1.008 206 T CB 1.603 70.426 68.868 -0.075 0.000 1.129 206 T HN 0.327 nan 8.240 nan 0.000 0.480 207 W N 1.625 122.811 121.300 -0.190 0.000 2.496 207 W HA 0.693 5.364 4.660 0.018 0.000 0.327 207 W C -0.851 175.319 176.519 -0.582 0.000 1.086 207 W CA -0.426 56.782 57.345 -0.228 0.000 1.222 207 W CB 0.771 30.015 29.460 -0.359 0.000 1.304 207 W HN 0.568 nan 8.180 nan 0.000 0.547 208 Y N 1.873 122.269 120.300 0.159 0.000 2.545 208 Y HA 0.453 5.012 4.550 0.015 0.000 0.348 208 Y C -0.504 175.429 175.900 0.055 0.000 1.002 208 Y CA -1.538 56.612 58.100 0.083 0.000 1.039 208 Y CB 1.181 39.731 38.460 0.151 0.000 1.271 208 Y HN 0.121 nan 8.280 nan 0.000 0.467 209 L N 2.252 123.596 121.223 0.202 0.000 2.315 209 L HA 0.376 4.725 4.340 0.015 0.000 0.283 209 L C 0.722 177.733 176.870 0.236 0.000 1.089 209 L CA 0.633 55.578 54.840 0.175 0.000 0.833 209 L CB 0.341 42.484 42.059 0.140 0.000 1.170 209 L HN 0.913 nan 8.230 nan 0.000 0.442 210 T N 0.601 115.331 114.554 0.293 0.000 2.955 210 T HA 0.532 4.891 4.350 0.015 0.000 0.251 210 T C 0.598 175.528 174.700 0.383 0.000 1.002 210 T CA 0.263 62.528 62.100 0.276 0.000 0.970 210 T CB 0.260 69.254 68.868 0.210 0.000 1.091 210 T HN 0.703 nan 8.240 nan 0.000 0.495 211 G N 0.510 109.573 108.800 0.440 0.000 2.690 211 G HA2 0.698 4.667 3.960 0.015 0.000 0.291 211 G HA3 0.698 4.667 3.960 0.015 0.000 0.291 211 G C -1.868 173.232 174.900 0.332 0.000 1.403 211 G CA -1.012 44.302 45.100 0.357 0.000 0.864 211 G HN 0.355 nan 8.290 nan 0.000 0.480 212 I N 0.721 121.434 120.570 0.240 0.000 2.466 212 I HA 0.253 4.432 4.170 0.015 0.000 0.289 212 I C 0.018 176.225 176.117 0.150 0.000 1.026 212 I CA -1.080 60.340 61.300 0.199 0.000 1.078 212 I CB 2.340 40.402 38.000 0.104 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.100 125.108 119.914 0.156 0.000 2.509 213 V HA -0.055 4.073 4.120 0.015 0.000 0.297 213 V C 0.903 176.957 176.094 -0.066 0.000 1.014 213 V CA 0.864 63.130 62.300 -0.057 0.000 1.127 213 V CB 0.755 32.607 31.823 0.049 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.172 120.753 115.700 -0.198 0.000 3.066 214 S HA 0.337 4.815 4.470 0.015 0.000 0.235 214 S C 0.060 174.782 174.600 0.203 0.000 0.995 214 S CA 0.113 58.368 58.200 0.092 0.000 0.835 214 S CB 0.493 63.763 63.200 0.117 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.221 120.965 121.300 -0.190 0.000 2.871 215 W HA 0.613 5.281 4.660 0.014 0.000 0.416 215 W C -0.527 175.898 176.519 -0.157 0.000 1.108 215 W CA -0.418 56.827 57.345 -0.168 0.000 1.179 215 W CB 0.285 29.654 29.460 -0.152 0.000 1.479 215 W HN 0.663 nan 8.180 nan 0.000 0.598 216 G N 0.318 109.223 108.800 0.174 0.000 2.340 216 G HA2 0.270 4.239 3.960 0.015 0.000 0.300 216 G HA3 0.270 4.239 3.960 0.015 0.000 0.300 216 G C -1.263 173.692 174.900 0.091 0.000 1.488 216 G CA -0.984 44.086 45.100 -0.050 0.000 0.878 216 G HN 0.436 nan 8.290 nan 0.000 0.618 220 c N 1.845 120.444 118.600 -0.002 0.000 3.206 220 c HA 0.764 5.342 4.570 0.015 0.000 0.206 220 c C 0.014 174.117 174.090 0.022 0.000 1.836 220 c CA -0.012 56.324 56.329 0.013 0.000 1.382 220 c CB -1.263 41.258 42.510 0.018 0.000 2.405 220 c HN 1.207 nan 8.230 nan 0.000 0.516 221 T N -2.944 111.629 114.554 0.031 0.000 3.802 221 T HA 0.328 4.686 4.350 0.015 0.000 0.397 221 T C -0.720 174.016 174.700 0.061 0.000 1.404 221 T CA -0.470 61.662 62.100 0.054 0.000 1.151 221 T CB -0.041 68.867 68.868 0.066 0.000 1.329 221 T HN -0.048 nan 8.240 nan 0.000 0.474 222 V N 3.025 122.957 119.914 0.030 0.000 2.681 222 V HA 0.377 4.505 4.120 0.015 0.000 0.306 222 V C 1.965 178.031 176.094 -0.047 0.000 1.077 222 V CA 1.820 64.109 62.300 -0.019 0.000 1.224 222 V CB 0.105 31.923 31.823 -0.009 0.000 0.879 222 V HN 2.058 nan 8.190 nan 0.000 0.494 223 G N 3.234 111.928 108.800 -0.177 0.000 2.157 223 G HA2 -0.188 3.781 3.960 0.015 0.000 0.248 223 G HA3 -0.188 3.781 3.960 0.015 0.000 0.248 223 G C 0.009 174.535 174.900 -0.624 0.000 0.979 223 G CA 0.158 45.064 45.100 -0.322 0.000 0.650 223 G HN 0.831 nan 8.290 nan 0.000 0.529 224 H N -1.560 117.357 119.070 -0.255 0.000 2.928 224 H HA 0.694 5.259 4.556 0.015 0.000 0.371 224 H C -0.981 174.085 175.328 -0.435 0.000 1.186 224 H CA -0.654 55.268 56.048 -0.209 0.000 1.134 224 H CB 1.644 31.365 29.762 -0.068 0.000 1.824 224 H HN 0.058 nan 8.280 nan 0.000 0.554 225 F N -0.565 119.449 119.950 0.107 0.000 2.561 225 F HA 0.450 4.985 4.527 0.014 0.000 0.321 225 F C 1.113 176.894 175.800 -0.031 0.000 1.065 225 F CA -0.717 57.309 58.000 0.043 0.000 0.934 225 F CB 1.580 40.584 39.000 0.006 0.000 1.215 225 F HN 0.573 nan 8.300 nan 0.000 0.471 226 G N 0.700 109.624 108.800 0.206 0.000 2.527 226 G HA2 0.468 4.436 3.960 0.015 0.000 0.248 226 G HA3 0.468 4.436 3.960 0.015 0.000 0.248 226 G C -1.187 173.608 174.900 -0.174 0.000 1.231 226 G CA -0.334 44.759 45.100 -0.012 0.000 0.838 226 G HN 0.456 nan 8.290 nan 0.000 0.570 227 V N 1.817 121.312 119.914 -0.699 0.000 2.495 227 V HA 0.462 4.591 4.120 0.015 0.000 0.298 227 V C -1.031 174.483 176.094 -0.966 0.000 1.031 227 V CA -0.692 61.104 62.300 -0.839 0.000 0.871 227 V CB 1.128 31.972 31.823 -1.632 0.000 0.988 227 V HN 0.619 nan 8.190 nan 0.000 0.432 228 Y N 0.698 120.568 120.300 -0.717 0.000 2.485 228 Y HA 0.517 5.075 4.550 0.014 0.000 0.345 228 Y C 0.793 176.305 175.900 -0.646 0.000 0.998 228 Y CA -1.032 56.626 58.100 -0.737 0.000 1.059 228 Y CB 1.684 39.453 38.460 -1.152 0.000 1.234 228 Y HN 0.538 nan 8.280 nan 0.000 0.461 229 T N 2.615 117.071 114.554 -0.163 0.000 2.834 229 T HA 0.127 4.485 4.350 0.015 0.000 0.298 229 T C 0.363 175.117 174.700 0.089 0.000 0.966 229 T CA -0.468 61.638 62.100 0.009 0.000 1.141 229 T CB 0.048 68.938 68.868 0.038 0.000 0.905 229 T HN 0.420 nan 8.240 nan 0.000 0.535 230 R N 3.701 124.352 120.500 0.252 0.000 2.609 230 R HA 0.171 4.520 4.340 0.015 0.000 0.271 230 R C 1.127 177.679 176.300 0.420 0.000 1.403 230 R CA -0.232 56.116 56.100 0.412 0.000 1.138 230 R CB -0.558 29.944 30.300 0.337 0.000 1.142 230 R HN 0.545 nan 8.270 nan 0.000 0.559 231 V N 1.986 122.131 119.914 0.385 0.000 2.453 231 V HA -0.338 3.791 4.120 0.015 0.000 0.252 231 V C 2.233 178.532 176.094 0.342 0.000 1.068 231 V CA 2.250 64.779 62.300 0.382 0.000 1.070 231 V CB -0.540 31.455 31.823 0.288 0.000 0.664 231 V HN 0.862 nan 8.190 nan 0.000 0.461 232 S N -0.113 115.721 115.700 0.223 0.000 2.420 232 S HA -0.281 4.198 4.470 0.015 0.000 0.237 232 S C 1.748 176.424 174.600 0.127 0.000 1.023 232 S CA 1.277 59.557 58.200 0.134 0.000 0.991 232 S CB -0.432 62.791 63.200 0.037 0.000 0.792 232 S HN 0.637 nan 8.310 nan 0.000 0.488 233 Q N -0.105 119.761 119.800 0.110 0.000 2.472 233 Q HA 0.114 4.462 4.340 0.015 0.000 0.208 233 Q C 0.302 176.241 176.000 -0.102 0.000 0.958 233 Q CA 0.788 56.575 55.803 -0.026 0.000 0.932 233 Q CB -0.313 28.360 28.738 -0.109 0.000 1.007 233 Q HN 0.880 nan 8.270 nan 0.000 0.508 234 Y N -1.089 119.394 120.300 0.305 0.000 2.612 234 Y HA 0.157 4.716 4.550 0.015 0.000 0.250 234 Y C 1.657 177.780 175.900 0.372 0.000 1.175 234 Y CA -0.490 57.836 58.100 0.377 0.000 1.205 234 Y CB 0.428 39.028 38.460 0.232 0.000 1.201 234 Y HN -0.061 nan 8.280 nan 0.000 0.532 235 I N 0.680 121.464 120.570 0.357 0.000 2.127 235 I HA -0.286 3.892 4.170 0.015 0.000 0.241 235 I C 1.882 178.134 176.117 0.226 0.000 1.075 235 I CA 1.765 63.218 61.300 0.255 0.000 1.334 235 I CB -0.989 37.116 38.000 0.174 0.000 1.040 235 I HN 0.375 nan 8.210 nan 0.000 0.405 236 E N -0.455 119.874 120.200 0.216 0.000 2.058 236 E HA -0.282 4.076 4.350 0.015 0.000 0.194 236 E C 2.088 178.814 176.600 0.209 0.000 0.997 236 E CA 1.623 58.120 56.400 0.162 0.000 0.801 236 E CB -0.415 29.359 29.700 0.124 0.000 0.746 236 E HN 0.568 nan 8.360 nan 0.000 0.450 237 W N 1.632 123.023 121.300 0.151 0.000 2.338 237 W HA -0.172 4.496 4.660 0.014 0.000 0.304 237 W C 1.760 178.338 176.519 0.099 0.000 1.212 237 W CA 1.438 58.894 57.345 0.186 0.000 1.264 237 W CB -0.198 29.534 29.460 0.452 0.000 1.142 237 W HN -0.037 nan 8.180 nan 0.000 0.512 238 L N 0.049 121.421 121.223 0.248 0.000 2.056 238 L HA -0.241 4.107 4.340 0.015 0.000 0.207 238 L C 2.694 179.425 176.870 -0.230 0.000 1.078 238 L CA 1.581 56.392 54.840 -0.049 0.000 0.749 238 L CB -1.099 41.039 42.059 0.131 0.000 0.901 238 L HN 0.061 nan 8.230 nan 0.000 0.433 239 Q N 0.015 119.752 119.800 -0.105 0.000 2.050 239 Q HA -0.268 4.081 4.340 0.015 0.000 0.202 239 Q C 2.242 178.125 176.000 -0.196 0.000 0.980 239 Q CA 1.620 57.338 55.803 -0.142 0.000 0.840 239 Q CB -0.199 28.511 28.738 -0.047 0.000 0.898 239 Q HN 0.363 nan 8.270 nan 0.000 0.424 240 K N 1.078 121.378 120.400 -0.165 0.000 2.032 240 K HA -0.172 4.157 4.320 0.015 0.000 0.209 240 K C 2.046 178.488 176.600 -0.262 0.000 1.048 240 K CA 1.152 57.335 56.287 -0.172 0.000 0.927 240 K CB -0.135 32.283 32.500 -0.136 0.000 0.712 240 K HN 0.162 nan 8.250 nan 0.000 0.441 241 L N 0.492 121.467 121.223 -0.413 0.000 2.131 241 L HA -0.141 4.207 4.340 0.015 0.000 0.210 241 L C 2.519 179.067 176.870 -0.537 0.000 1.092 241 L CA 0.990 55.542 54.840 -0.480 0.000 0.759 241 L CB -0.186 41.443 42.059 -0.717 0.000 0.903 241 L HN 0.306 nan 8.230 nan 0.000 0.435 242 M N -1.103 118.056 119.600 -0.736 0.000 2.557 242 M HA -0.128 4.361 4.480 0.015 0.000 0.259 242 M C 1.708 177.824 176.300 -0.306 0.000 1.086 242 M CA 1.312 55.974 55.300 -1.065 0.000 1.096 242 M CB -0.105 31.788 32.600 -1.179 0.000 1.424 242 M HN 0.143 nan 8.290 nan 0.000 0.488 243 R N -0.843 119.538 120.500 -0.198 0.000 2.362 243 R HA 0.196 4.545 4.340 0.015 0.000 0.227 243 R C 0.269 176.559 176.300 -0.018 0.000 0.905 243 R CA -0.200 55.865 56.100 -0.057 0.000 1.067 243 R CB 0.424 30.684 30.300 -0.067 0.000 1.078 243 R HN 0.113 nan 8.270 nan 0.000 0.516 244 S N 0.897 116.577 115.700 -0.033 0.000 2.603 244 S HA 0.072 4.550 4.470 0.015 0.000 0.268 244 S C 0.038 174.677 174.600 0.065 0.000 1.317 244 S CA -0.439 57.759 58.200 -0.003 0.000 1.012 244 S CB 1.315 64.490 63.200 -0.041 0.000 0.926 244 S HN 0.071 nan 8.310 nan 0.000 0.539 245 E N 1.543 121.767 120.200 0.041 0.000 2.313 245 E HA 0.359 4.718 4.350 0.015 0.000 0.272 245 E C -2.474 174.155 176.600 0.049 0.000 1.038 245 E CA -1.878 54.550 56.400 0.046 0.000 0.863 245 E CB 0.348 30.062 29.700 0.023 0.000 1.060 245 E HN 0.186 nan 8.360 nan 0.000 0.402 246 P HA 0.120 nan 4.420 nan 0.000 0.269 246 P C -0.897 176.410 177.300 0.012 0.000 1.215 246 P CA -0.011 63.107 63.100 0.030 0.000 0.780 246 P CB 0.587 32.298 31.700 0.019 0.000 0.898 247 R N 2.279 122.779 120.500 -0.001 0.000 2.919 247 R HA 0.395 4.743 4.340 0.015 0.000 0.260 247 R C -1.596 174.690 176.300 -0.023 0.000 1.067 247 R CA -2.074 54.017 56.100 -0.014 0.000 1.003 247 R CB -1.123 29.162 30.300 -0.024 0.000 1.192 247 R HN 0.259 nan 8.270 nan 0.000 0.488 248 P HA -0.102 nan 4.420 nan 0.000 0.213 248 P C 0.423 177.697 177.300 -0.043 0.000 1.170 248 P CA 1.222 64.305 63.100 -0.029 0.000 0.902 248 P CB -0.080 31.604 31.700 -0.027 0.000 0.789 249 G N -1.170 107.591 108.800 -0.065 0.000 2.507 249 G HA2 0.290 4.259 3.960 0.015 0.000 0.271 249 G HA3 0.290 4.259 3.960 0.015 0.000 0.271 249 G C 1.079 175.903 174.900 -0.127 0.000 1.189 249 G CA -0.554 44.485 45.100 -0.102 0.000 0.859 249 G HN -0.051 nan 8.290 nan 0.000 0.542 250 V N 1.145 120.962 119.914 -0.161 0.000 2.229 250 V HA -0.056 4.073 4.120 0.015 0.000 0.243 250 V C 1.474 177.397 176.094 -0.284 0.000 1.042 250 V CA 0.879 63.088 62.300 -0.153 0.000 1.000 250 V CB -0.812 30.995 31.823 -0.026 0.000 0.637 250 V HN 0.514 nan 8.190 nan 0.000 0.446 251 L N 1.345 122.209 121.223 -0.598 0.000 2.455 251 L HA 0.383 4.732 4.340 0.015 0.000 0.272 251 L C -0.610 176.055 176.870 -0.343 0.000 1.174 251 L CA 0.305 54.752 54.840 -0.655 0.000 0.869 251 L CB 0.721 42.065 42.059 -1.193 0.000 1.130 251 L HN 0.266 nan 8.230 nan 0.000 0.474 252 L N 5.753 126.849 121.223 -0.210 0.000 2.441 252 L HA 0.511 4.860 4.340 0.015 0.000 0.270 252 L C -0.823 176.032 176.870 -0.025 0.000 0.973 252 L CA -0.325 54.455 54.840 -0.100 0.000 0.842 252 L CB 1.349 43.371 42.059 -0.061 0.000 1.239 252 L HN 0.598 nan 8.230 nan 0.000 0.406 253 R N 4.478 124.978 120.500 0.001 0.000 2.235 253 R HA 0.682 5.031 4.340 0.015 0.000 0.338 253 R C -0.440 175.926 176.300 0.110 0.000 1.087 253 R CA -0.318 55.825 56.100 0.073 0.000 0.948 253 R CB 1.038 31.373 30.300 0.058 0.000 1.099 253 R HN 0.787 nan 8.270 nan 0.000 0.483 254 A N 5.369 128.310 122.820 0.203 0.000 2.310 254 A HA 0.503 4.831 4.320 0.015 0.000 0.299 254 A C -2.247 175.556 177.584 0.365 0.000 1.147 254 A CA -1.843 50.338 52.037 0.240 0.000 0.818 254 A CB 0.586 19.698 19.000 0.188 0.000 1.096 254 A HN 0.357 nan 8.150 nan 0.000 0.495 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.994 176.559 177.300 0.422 0.000 1.209 255 P CA 0.481 63.732 63.100 0.252 0.000 0.776 255 P CB 0.213 31.996 31.700 0.139 0.000 0.876 256 F N 3.191 123.195 119.950 0.090 0.000 2.574 256 F HA 0.518 5.054 4.527 0.015 0.000 0.313 256 F C -2.394 173.373 175.800 -0.054 0.000 1.130 256 F CA -2.395 55.600 58.000 -0.010 0.000 0.936 256 F CB 0.787 39.563 39.000 -0.374 0.000 1.219 256 F HN 0.277 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.459 63.100 -1.069 0.000 0.800 257 P CB 0.000 31.295 31.700 -0.675 0.000 0.726