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 1x8c_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALLEICCYSX ECALTAQQNG ADRVELCAAP KEGGLTPSLG VLKSVRQRVT DATA SEQUENCE IPVHPIIRPR GGDFCYSDGE FAAILEDVRT VRELGFPGLV TGVLDVDGNV DATA SEQUENCE DXPRXEKIXA AAGPLAVTFH RAFDXCANPL YTLNNLAELG IARVLTSGQK DATA SEQUENCE SDALQGLSKI XELIAHRDAP IIXAGAGVRA ENLHHFLDAG VLEVHSSAGA DATA SEQUENCE WQASPXRYRN XXXXXXXXXX XXEYSRYIVD GAAVAEXKGI IERHQAKLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 L N 2.262 123.478 121.223 -0.012 0.000 2.290 3 L HA 0.662 5.002 4.340 0.001 0.000 0.284 3 L C -0.948 175.904 176.870 -0.031 0.000 1.078 3 L CA -0.526 54.302 54.840 -0.019 0.000 0.815 3 L CB 0.960 43.009 42.059 -0.018 0.000 1.162 3 L HN 0.828 nan 8.230 nan 0.000 0.435 4 L N 5.908 127.109 121.223 -0.037 0.000 2.262 4 L HA 0.420 4.760 4.340 0.001 0.000 0.288 4 L C -0.216 176.613 176.870 -0.069 0.000 1.035 4 L CA 0.076 54.886 54.840 -0.051 0.000 0.820 4 L CB 1.018 43.050 42.059 -0.045 0.000 1.204 4 L HN 0.740 nan 8.230 nan 0.000 0.424 5 E N 5.400 125.553 120.200 -0.079 0.000 2.166 5 E HA 0.425 4.775 4.350 0.001 0.000 0.275 5 E C -1.301 175.184 176.600 -0.191 0.000 0.941 5 E CA -0.757 55.583 56.400 -0.100 0.000 0.784 5 E CB 1.112 30.794 29.700 -0.029 0.000 1.115 5 E HN 0.525 nan 8.360 nan 0.000 0.399 6 I N 4.097 124.552 120.570 -0.191 0.000 2.378 6 I HA 0.158 4.329 4.170 0.001 0.000 0.291 6 I C 0.075 176.041 176.117 -0.251 0.000 0.992 6 I CA -0.901 60.253 61.300 -0.243 0.000 1.154 6 I CB 0.995 38.902 38.000 -0.154 0.000 1.315 6 I HN 0.645 nan 8.210 nan 0.000 0.448 7 C N 7.159 126.255 119.300 -0.341 0.000 2.482 7 C HA 0.493 4.953 4.460 0.001 0.000 0.378 7 C C 0.403 175.264 174.990 -0.215 0.000 1.284 7 C CA -0.111 58.767 59.018 -0.233 0.000 1.826 7 C CB -1.255 26.398 27.740 -0.143 0.000 2.473 7 C HN 0.841 nan 8.230 nan 0.000 0.562 8 C N 5.635 124.778 119.300 -0.262 0.000 2.455 8 C HA 0.453 4.914 4.460 0.001 0.000 0.320 8 C C 0.023 174.823 174.990 -0.317 0.000 1.226 8 C CA -0.539 58.364 59.018 -0.192 0.000 1.569 8 C CB 0.867 28.549 27.740 -0.097 0.000 2.200 8 C HN 0.926 nan 8.230 nan 0.000 0.491 9 Y N 1.500 121.811 120.300 0.019 0.000 2.555 9 Y HA 0.292 4.842 4.550 0.001 0.000 0.259 9 Y C 1.379 177.293 175.900 0.024 0.000 1.179 9 Y CA 0.095 58.216 58.100 0.035 0.000 1.230 9 Y CB 0.130 38.632 38.460 0.069 0.000 1.146 9 Y HN 0.826 nan 8.280 nan 0.000 0.526 13 C N 1.718 121.016 119.300 -0.002 0.000 2.440 13 C HA 0.031 4.491 4.460 0.001 0.000 0.278 13 C C 2.776 177.749 174.990 -0.028 0.000 1.295 13 C CA 1.473 60.478 59.018 -0.021 0.000 1.738 13 C CB -0.806 26.925 27.740 -0.015 0.000 1.987 13 C HN 0.586 nan 8.230 nan 0.000 0.492 14 A N -0.063 122.747 122.820 -0.017 0.000 1.930 14 A HA -0.110 4.211 4.320 0.001 0.000 0.217 14 A C 2.014 179.588 177.584 -0.017 0.000 1.175 14 A CA 1.385 53.410 52.037 -0.020 0.000 0.627 14 A CB -0.527 18.473 19.000 -0.001 0.000 0.815 14 A HN 0.477 nan 8.150 nan 0.000 0.443 15 L N -0.401 120.816 121.223 -0.010 0.000 2.056 15 L HA -0.071 4.269 4.340 0.001 0.000 0.207 15 L C 2.500 179.359 176.870 -0.018 0.000 1.078 15 L CA 2.614 57.448 54.840 -0.010 0.000 0.749 15 L CB -1.011 41.045 42.059 -0.005 0.000 0.901 15 L HN 0.355 nan 8.230 nan 0.000 0.433 16 T N -0.289 114.252 114.554 -0.022 0.000 2.746 16 T HA -0.161 4.189 4.350 0.001 0.000 0.267 16 T C 1.882 176.562 174.700 -0.035 0.000 1.039 16 T CA 1.294 63.377 62.100 -0.028 0.000 1.142 16 T CB -0.426 68.421 68.868 -0.035 0.000 0.866 16 T HN 0.497 nan 8.240 nan 0.000 0.444 17 A N 1.097 123.893 122.820 -0.041 0.000 1.898 17 A HA -0.149 4.172 4.320 0.001 0.000 0.216 17 A C 2.277 179.837 177.584 -0.040 0.000 1.181 17 A CA 1.795 53.803 52.037 -0.049 0.000 0.620 17 A CB -0.724 18.239 19.000 -0.062 0.000 0.819 17 A HN 0.558 nan 8.150 nan 0.000 0.442 18 Q N -0.387 119.394 119.800 -0.032 0.000 2.030 18 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 18 Q C 2.089 178.075 176.000 -0.022 0.000 0.986 18 Q CA 1.969 57.756 55.803 -0.026 0.000 0.843 18 Q CB -0.221 28.505 28.738 -0.020 0.000 0.904 18 Q HN 0.792 nan 8.270 nan 0.000 0.420 19 Q N -0.330 119.458 119.800 -0.020 0.000 2.437 19 Q HA -0.048 4.293 4.340 0.001 0.000 0.210 19 Q C 0.718 176.707 176.000 -0.018 0.000 0.972 19 Q CA 0.581 56.374 55.803 -0.017 0.000 0.903 19 Q CB 0.145 28.874 28.738 -0.015 0.000 0.967 19 Q HN 0.377 nan 8.270 nan 0.000 0.486 20 N N -0.909 117.778 118.700 -0.022 0.000 2.238 20 N HA 0.097 4.837 4.740 0.001 0.000 0.222 20 N C 0.434 175.931 175.510 -0.022 0.000 1.133 20 N CA 0.733 53.770 53.050 -0.022 0.000 0.854 20 N CB 1.641 40.112 38.487 -0.027 0.000 1.041 20 N HN 0.360 nan 8.380 nan 0.000 0.510 21 G N 0.330 109.117 108.800 -0.021 0.000 2.179 21 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 21 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 21 G C 0.287 175.171 174.900 -0.027 0.000 0.990 21 G CA -0.029 45.059 45.100 -0.020 0.000 0.646 21 G HN 0.514 nan 8.290 nan 0.000 0.517 22 A N 0.394 123.192 122.820 -0.036 0.000 2.511 22 A HA 0.508 4.828 4.320 0.001 0.000 0.242 22 A C 1.165 178.722 177.584 -0.044 0.000 1.069 22 A CA 0.972 52.981 52.037 -0.047 0.000 0.763 22 A CB 0.280 19.244 19.000 -0.060 0.000 1.001 22 A HN 0.226 nan 8.150 nan 0.000 0.498 23 D N 0.329 120.700 120.400 -0.049 0.000 2.271 23 D HA 0.075 4.715 4.640 0.001 0.000 0.206 23 D C 0.871 177.133 176.300 -0.064 0.000 0.967 23 D CA 0.996 54.969 54.000 -0.046 0.000 0.867 23 D CB 0.323 41.099 40.800 -0.040 0.000 0.960 23 D HN 0.624 nan 8.370 nan 0.000 0.509 24 R N -0.311 120.137 120.500 -0.086 0.000 2.692 24 R HA 0.460 4.800 4.340 0.001 0.000 0.269 24 R C -2.086 174.141 176.300 -0.122 0.000 1.030 24 R CA -0.538 55.486 56.100 -0.127 0.000 0.882 24 R CB 1.919 32.102 30.300 -0.196 0.000 1.250 24 R HN -0.247 nan 8.270 nan 0.000 0.465 25 V N 1.641 121.480 119.914 -0.125 0.000 2.656 25 V HA 0.369 4.490 4.120 0.001 0.000 0.307 25 V C -0.822 175.224 176.094 -0.080 0.000 1.051 25 V CA -0.699 61.545 62.300 -0.093 0.000 0.893 25 V CB 1.824 33.615 31.823 -0.053 0.000 0.999 25 V HN 0.757 nan 8.190 nan 0.000 0.426 26 E N 3.565 123.727 120.200 -0.063 0.000 2.113 26 E HA 0.451 4.801 4.350 0.001 0.000 0.273 26 E C -1.478 175.069 176.600 -0.088 0.000 0.924 26 E CA -0.752 55.636 56.400 -0.020 0.000 0.764 26 E CB 1.618 31.357 29.700 0.065 0.000 1.104 26 E HN 0.530 nan 8.360 nan 0.000 0.406 27 L N 5.884 127.055 121.223 -0.087 0.000 2.265 27 L HA 0.382 4.723 4.340 0.001 0.000 0.288 27 L C -1.327 175.448 176.870 -0.158 0.000 1.058 27 L CA -0.003 54.762 54.840 -0.125 0.000 0.809 27 L CB 0.516 42.523 42.059 -0.086 0.000 1.179 27 L HN 0.697 nan 8.230 nan 0.000 0.429 28 C N 3.046 122.205 119.300 -0.235 0.000 3.213 28 C HA 0.991 5.452 4.460 0.001 0.000 0.319 28 C C 0.021 174.994 174.990 -0.027 0.000 1.386 28 C CA -0.657 58.253 59.018 -0.180 0.000 1.494 28 C CB 1.359 28.913 27.740 -0.309 0.000 1.905 28 C HN 0.998 nan 8.230 nan 0.000 0.456 29 A N -0.042 122.857 122.820 0.131 0.000 2.479 29 A HA 0.905 5.225 4.320 0.001 0.000 0.296 29 A C -0.124 177.630 177.584 0.284 0.000 1.121 29 A CA 0.234 52.407 52.037 0.227 0.000 0.743 29 A CB 0.693 19.758 19.000 0.107 0.000 1.323 29 A HN 2.779 nan 8.150 nan 0.000 0.415 30 A N 0.953 123.890 122.820 0.195 0.000 2.429 30 A HA -0.049 4.271 4.320 0.001 0.000 0.290 30 A C -1.103 176.480 177.584 -0.002 0.000 1.439 30 A CA 0.498 52.579 52.037 0.074 0.000 0.731 30 A CB -1.633 17.404 19.000 0.062 0.000 1.138 30 A HN 0.695 nan 8.150 nan 0.000 0.384 31 P HA -0.205 nan 4.420 nan 0.000 0.218 31 P C 1.218 178.348 177.300 -0.283 0.000 1.148 31 P CA 1.533 64.235 63.100 -0.663 0.000 0.822 31 P CB -0.009 30.985 31.700 -1.178 0.000 0.784 32 K N -0.227 120.070 120.400 -0.173 0.000 2.362 32 K HA -0.069 4.252 4.320 0.001 0.000 0.200 32 K C 1.577 178.140 176.600 -0.061 0.000 1.046 32 K CA 0.760 56.989 56.287 -0.098 0.000 0.952 32 K CB -0.028 32.433 32.500 -0.065 0.000 0.753 32 K HN 0.281 nan 8.250 nan 0.000 0.466 33 E N -0.451 119.726 120.200 -0.038 0.000 2.472 33 E HA 0.033 4.383 4.350 0.001 0.000 0.196 33 E C 0.989 177.590 176.600 0.002 0.000 1.033 33 E CA 0.359 56.750 56.400 -0.015 0.000 0.886 33 E CB 0.882 30.585 29.700 0.004 0.000 0.944 33 E HN 0.464 nan 8.360 nan 0.000 0.492 34 G N 0.959 109.770 108.800 0.019 0.000 2.157 34 G HA2 -0.193 3.768 3.960 0.001 0.000 0.239 34 G HA3 -0.193 3.768 3.960 0.001 0.000 0.239 34 G C 0.550 175.524 174.900 0.124 0.000 0.982 34 G CA 0.255 45.388 45.100 0.055 0.000 0.650 34 G HN 0.697 nan 8.290 nan 0.000 0.527 35 G N -1.063 107.843 108.800 0.176 0.000 3.444 35 G HA2 0.312 4.272 3.960 0.001 0.000 0.685 35 G HA3 0.312 4.272 3.960 0.001 0.000 0.685 35 G C -0.532 174.432 174.900 0.105 0.000 1.145 35 G CA -0.136 45.083 45.100 0.198 0.000 0.973 35 G HN 1.184 nan 8.290 nan 0.000 0.525 36 L N 1.139 122.422 121.223 0.099 0.000 2.283 36 L HA 0.671 5.012 4.340 0.001 0.000 0.259 36 L C 1.044 177.932 176.870 0.029 0.000 1.027 36 L CA -1.267 53.607 54.840 0.057 0.000 0.828 36 L CB 1.991 44.079 42.059 0.049 0.000 1.380 36 L HN 0.570 nan 8.230 nan 0.000 0.425 37 T N 1.595 116.150 114.554 0.001 0.000 2.908 37 T HA 0.131 4.482 4.350 0.001 0.000 0.301 37 T C -2.312 172.377 174.700 -0.019 0.000 1.019 37 T CA -0.462 61.621 62.100 -0.029 0.000 1.152 37 T CB 0.226 69.064 68.868 -0.049 0.000 0.966 37 T HN 0.261 nan 8.240 nan 0.000 0.540 38 P HA 0.231 nan 4.420 nan 0.000 0.276 38 P C -0.087 177.208 177.300 -0.007 0.000 1.244 38 P CA -0.649 62.444 63.100 -0.012 0.000 0.801 38 P CB 0.497 32.179 31.700 -0.030 0.000 1.006 39 S N 1.472 117.179 115.700 0.013 0.000 2.589 39 S HA 0.041 4.512 4.470 0.001 0.000 0.265 39 S C 1.140 175.754 174.600 0.023 0.000 1.342 39 S CA -0.404 57.806 58.200 0.015 0.000 1.005 39 S CB -0.042 63.172 63.200 0.024 0.000 0.909 39 S HN 0.354 nan 8.310 nan 0.000 0.555 40 L N 2.305 123.542 121.223 0.024 0.000 2.083 40 L HA 0.128 4.469 4.340 0.001 0.000 0.209 40 L C 2.364 179.264 176.870 0.050 0.000 1.083 40 L CA 2.384 57.247 54.840 0.038 0.000 0.752 40 L CB -1.504 40.573 42.059 0.029 0.000 0.899 40 L HN 0.989 nan 8.230 nan 0.000 0.433 41 G N -1.281 107.543 108.800 0.040 0.000 2.418 41 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 41 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 41 G C 1.519 176.450 174.900 0.053 0.000 1.158 41 G CA 1.063 46.188 45.100 0.041 0.000 0.771 41 G HN 0.332 nan 8.290 nan 0.000 0.545 42 V N 0.856 120.803 119.914 0.055 0.000 2.358 42 V HA -0.074 4.047 4.120 0.001 0.000 0.246 42 V C 2.910 179.064 176.094 0.101 0.000 1.047 42 V CA 1.259 63.597 62.300 0.064 0.000 1.035 42 V CB -0.397 31.458 31.823 0.052 0.000 0.658 42 V HN 0.334 nan 8.190 nan 0.000 0.452 43 L N -0.371 120.923 121.223 0.118 0.000 1.989 43 L HA -0.235 4.106 4.340 0.001 0.000 0.211 43 L C 2.634 179.671 176.870 0.278 0.000 1.071 43 L CA 1.918 56.908 54.840 0.251 0.000 0.749 43 L CB -0.703 41.483 42.059 0.212 0.000 0.890 43 L HN 0.272 nan 8.230 nan 0.000 0.431 44 K N -0.542 119.947 120.400 0.148 0.000 2.057 44 K HA -0.184 4.137 4.320 0.001 0.000 0.207 44 K C 2.399 179.028 176.600 0.049 0.000 1.049 44 K CA 1.612 57.944 56.287 0.075 0.000 0.931 44 K CB -0.283 32.245 32.500 0.047 0.000 0.714 44 K HN 0.170 nan 8.250 nan 0.000 0.440 45 S N 0.761 116.498 115.700 0.061 0.000 2.370 45 S HA -0.133 4.337 4.470 0.001 0.000 0.226 45 S C 2.023 176.650 174.600 0.045 0.000 1.033 45 S CA 1.309 59.535 58.200 0.044 0.000 1.011 45 S CB -0.186 63.042 63.200 0.047 0.000 0.852 45 S HN 0.094 nan 8.310 nan 0.000 0.457 46 V N 2.415 122.382 119.914 0.088 0.000 2.427 46 V HA -0.044 4.076 4.120 0.001 0.000 0.248 46 V C 2.837 178.944 176.094 0.022 0.000 1.051 46 V CA 1.508 63.865 62.300 0.095 0.000 1.048 46 V CB -0.675 31.270 31.823 0.203 0.000 0.666 46 V HN 0.375 nan 8.190 nan 0.000 0.456 47 R N 0.109 120.575 120.500 -0.056 0.000 2.115 47 R HA -0.116 4.225 4.340 0.001 0.000 0.230 47 R C 2.178 178.403 176.300 -0.125 0.000 1.111 47 R CA 1.252 57.214 56.100 -0.230 0.000 0.976 47 R CB -0.433 29.651 30.300 -0.360 0.000 0.870 47 R HN 0.635 nan 8.270 nan 0.000 0.445 48 Q N -0.553 119.209 119.800 -0.064 0.000 2.269 48 Q HA 0.049 4.390 4.340 0.001 0.000 0.201 48 Q C 1.589 177.572 176.000 -0.029 0.000 0.946 48 Q CA 0.707 56.484 55.803 -0.043 0.000 0.877 48 Q CB 0.318 29.041 28.738 -0.024 0.000 0.963 48 Q HN 0.061 nan 8.270 nan 0.000 0.472 49 R N -0.597 119.892 120.500 -0.018 0.000 2.316 49 R HA 0.223 4.564 4.340 0.001 0.000 0.201 49 R C -0.056 176.239 176.300 -0.009 0.000 0.888 49 R CA 0.242 56.336 56.100 -0.009 0.000 1.041 49 R CB 0.827 31.129 30.300 0.003 0.000 1.115 49 R HN -0.030 nan 8.270 nan 0.000 0.559 50 V N 1.628 121.537 119.914 -0.009 0.000 2.398 50 V HA 0.200 4.321 4.120 0.001 0.000 0.286 50 V C 0.897 176.981 176.094 -0.017 0.000 1.026 50 V CA -0.123 62.175 62.300 -0.004 0.000 0.868 50 V CB 1.865 33.700 31.823 0.020 0.000 0.982 50 V HN 0.153 nan 8.190 nan 0.000 0.443 51 T N 4.352 118.897 114.554 -0.016 0.000 3.010 51 T HA 0.213 4.564 4.350 0.001 0.000 0.252 51 T C 0.888 175.580 174.700 -0.013 0.000 1.047 51 T CA 0.513 62.601 62.100 -0.020 0.000 1.140 51 T CB -0.027 68.830 68.868 -0.018 0.000 0.885 51 T HN 0.680 nan 8.240 nan 0.000 0.464 52 I N 0.422 120.986 120.570 -0.010 0.000 3.060 52 I HA 0.312 4.482 4.170 0.001 0.000 0.285 52 I C -2.754 173.363 176.117 -0.000 0.000 1.190 52 I CA -2.362 58.931 61.300 -0.011 0.000 1.363 52 I CB -0.309 37.678 38.000 -0.022 0.000 1.396 52 I HN -0.173 nan 8.210 nan 0.000 0.607 53 P HA 0.104 nan 4.420 nan 0.000 0.263 53 P C -0.939 176.365 177.300 0.006 0.000 1.195 53 P CA 0.098 63.209 63.100 0.017 0.000 0.762 53 P CB 0.640 32.325 31.700 -0.025 0.000 0.799 54 V N 5.283 125.296 119.914 0.166 0.000 2.487 54 V HA 0.268 4.388 4.120 0.001 0.000 0.298 54 V C -0.428 175.931 176.094 0.441 0.000 1.028 54 V CA -0.495 61.943 62.300 0.229 0.000 0.860 54 V CB 1.436 33.464 31.823 0.342 0.000 0.991 54 V HN 0.501 nan 8.190 nan 0.000 0.427 55 H N 4.608 123.704 119.070 0.043 0.000 2.718 55 H HA 0.458 5.014 4.556 0.001 0.000 0.295 55 H C -2.717 172.523 175.328 -0.146 0.000 1.051 55 H CA -2.714 53.312 56.048 -0.036 0.000 1.260 55 H CB 1.446 31.201 29.762 -0.013 0.000 1.403 55 H HN 0.385 nan 8.280 nan 0.000 0.488 56 P HA 0.108 nan 4.420 nan 0.000 0.275 56 P C 0.352 177.558 177.300 -0.158 0.000 1.227 56 P CA -0.334 62.589 63.100 -0.295 0.000 0.781 56 P CB 1.253 32.587 31.700 -0.610 0.000 0.906 57 I N 3.396 123.906 120.570 -0.101 0.000 2.519 57 I HA 0.224 4.395 4.170 0.001 0.000 0.287 57 I C -0.482 175.606 176.117 -0.050 0.000 1.047 57 I CA -0.375 60.906 61.300 -0.032 0.000 1.381 57 I CB 0.420 38.428 38.000 0.014 0.000 1.417 57 I HN 0.111 nan 8.210 nan 0.000 0.540 58 I N 8.184 128.738 120.570 -0.027 0.000 2.405 58 I HA 0.425 4.595 4.170 0.001 0.000 0.280 58 I C -0.247 175.862 176.117 -0.013 0.000 1.027 58 I CA -0.271 60.995 61.300 -0.056 0.000 1.161 58 I CB 0.589 38.535 38.000 -0.090 0.000 1.300 58 I HN 0.613 nan 8.210 nan 0.000 0.463 59 R N 8.662 129.154 120.500 -0.014 0.000 2.605 59 R HA 0.342 4.682 4.340 0.001 0.000 0.291 59 R C -2.247 174.037 176.300 -0.026 0.000 1.226 59 R CA -0.820 55.292 56.100 0.020 0.000 0.981 59 R CB 2.647 33.039 30.300 0.153 0.000 1.215 59 R HN 0.140 nan 8.270 nan 0.000 0.428 60 P HA -0.113 nan 4.420 nan 0.000 0.223 60 P C -0.664 176.648 177.300 0.019 0.000 1.151 60 P CA 0.886 63.953 63.100 -0.055 0.000 0.787 60 P CB 0.369 32.003 31.700 -0.109 0.000 0.788 61 R N -2.573 117.973 120.500 0.076 0.000 2.733 61 R HA 0.650 4.990 4.340 0.001 0.000 0.272 61 R C 0.014 176.339 176.300 0.041 0.000 1.029 61 R CA -0.861 55.276 56.100 0.062 0.000 0.888 61 R CB 0.113 30.453 30.300 0.067 0.000 1.251 61 R HN -0.174 nan 8.270 nan 0.000 0.464 62 G N -0.509 108.281 108.800 -0.017 0.000 2.508 62 G HA2 0.516 4.477 3.960 0.001 0.000 0.278 62 G HA3 0.516 4.477 3.960 0.001 0.000 0.278 62 G C 0.407 175.204 174.900 -0.171 0.000 1.389 62 G CA -0.197 44.855 45.100 -0.081 0.000 1.050 62 G HN 1.143 nan 8.290 nan 0.000 0.522 63 G N -0.343 108.320 108.800 -0.228 0.000 2.512 63 G HA2 0.006 3.966 3.960 0.001 0.000 0.240 63 G HA3 0.006 3.966 3.960 0.001 0.000 0.240 63 G C 0.077 174.641 174.900 -0.560 0.000 1.246 63 G CA 0.756 45.686 45.100 -0.284 0.000 0.919 63 G HN 1.427 nan 8.290 nan 0.000 0.577 64 D N -0.508 119.598 120.400 -0.491 0.000 2.369 64 D HA 0.469 5.110 4.640 0.001 0.000 0.241 64 D C 0.604 176.313 176.300 -0.985 0.000 1.271 64 D CA -0.118 53.511 54.000 -0.619 0.000 0.942 64 D CB 0.069 40.693 40.800 -0.293 0.000 1.129 64 D HN 0.388 nan 8.370 nan 0.000 0.476 65 F N -1.314 118.439 119.950 -0.328 0.000 2.772 65 F HA 0.247 4.774 4.527 0.001 0.000 0.302 65 F C -0.111 175.263 175.800 -0.710 0.000 1.136 65 F CA -0.998 56.646 58.000 -0.594 0.000 1.322 65 F CB 0.246 39.163 39.000 -0.138 0.000 0.967 65 F HN 0.187 nan 8.300 nan 0.000 0.513 66 C N 1.203 120.201 119.300 -0.504 0.000 2.203 66 C HA 0.370 4.830 4.460 0.001 0.000 0.413 66 C C 0.293 175.106 174.990 -0.295 0.000 1.054 66 C CA -1.199 57.651 59.018 -0.280 0.000 1.496 66 C CB -2.299 25.353 27.740 -0.146 0.000 1.573 66 C HN 0.342 nan 8.230 nan 0.000 0.498 67 Y N 1.513 121.842 120.300 0.049 0.000 2.379 67 Y HA 0.314 4.864 4.550 0.001 0.000 0.337 67 Y C 1.462 177.389 175.900 0.044 0.000 1.238 67 Y CA 0.049 58.185 58.100 0.061 0.000 1.405 67 Y CB 0.664 39.206 38.460 0.138 0.000 1.310 67 Y HN 0.599 nan 8.280 nan 0.000 0.569 68 S N -0.022 115.814 115.700 0.227 0.000 2.655 68 S HA 0.076 4.546 4.470 0.001 0.000 0.265 68 S C 0.518 175.229 174.600 0.186 0.000 1.240 68 S CA -0.626 57.659 58.200 0.142 0.000 0.986 68 S CB 0.811 64.075 63.200 0.107 0.000 0.985 68 S HN 0.679 nan 8.310 nan 0.000 0.562 69 D N 1.002 121.487 120.400 0.141 0.000 2.178 69 D HA -0.002 4.639 4.640 0.001 0.000 0.202 69 D C 2.026 178.432 176.300 0.176 0.000 0.974 69 D CA 1.475 55.583 54.000 0.181 0.000 0.841 69 D CB -0.933 39.940 40.800 0.121 0.000 0.953 69 D HN 0.756 nan 8.370 nan 0.000 0.478 70 G N 1.089 109.961 108.800 0.120 0.000 2.402 70 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 70 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 70 G C 1.543 176.490 174.900 0.078 0.000 1.162 70 G CA 0.376 45.525 45.100 0.082 0.000 0.777 70 G HN 0.276 nan 8.290 nan 0.000 0.539 71 E N -0.499 119.769 120.200 0.114 0.000 2.106 71 E HA -0.059 4.291 4.350 0.001 0.000 0.192 71 E C 2.065 178.705 176.600 0.067 0.000 0.984 71 E CA 0.530 56.978 56.400 0.081 0.000 0.806 71 E CB -0.196 29.596 29.700 0.154 0.000 0.750 71 E HN 0.402 nan 8.360 nan 0.000 0.458 72 F N 1.540 121.496 119.950 0.010 0.000 2.186 72 F HA -0.089 4.438 4.527 0.001 0.000 0.299 72 F C 2.170 177.958 175.800 -0.020 0.000 1.090 72 F CA 1.099 59.097 58.000 -0.004 0.000 1.307 72 F CB -0.378 38.658 39.000 0.060 0.000 1.019 72 F HN -0.063 nan 8.300 nan 0.000 0.489 73 A N 0.176 122.963 122.820 -0.054 0.000 1.933 73 A HA -0.058 4.263 4.320 0.001 0.000 0.218 73 A C 2.438 179.918 177.584 -0.174 0.000 1.175 73 A CA 1.805 53.760 52.037 -0.136 0.000 0.628 73 A CB -1.471 17.513 19.000 -0.027 0.000 0.814 73 A HN 0.439 nan 8.150 nan 0.000 0.444 74 A N -0.132 122.613 122.820 -0.124 0.000 1.898 74 A HA -0.034 4.287 4.320 0.001 0.000 0.216 74 A C 2.110 179.590 177.584 -0.174 0.000 1.181 74 A CA 1.392 53.357 52.037 -0.119 0.000 0.620 74 A CB -0.576 18.375 19.000 -0.081 0.000 0.819 74 A HN 0.481 nan 8.150 nan 0.000 0.442 75 I N -0.163 120.267 120.570 -0.234 0.000 2.208 75 I HA -0.289 3.882 4.170 0.001 0.000 0.245 75 I C 2.375 178.315 176.117 -0.296 0.000 1.097 75 I CA 1.233 62.374 61.300 -0.265 0.000 1.363 75 I CB -0.318 37.516 38.000 -0.277 0.000 1.051 75 I HN 0.310 nan 8.210 nan 0.000 0.413 76 L N 0.121 121.082 121.223 -0.437 0.000 2.046 76 L HA -0.221 4.120 4.340 0.001 0.000 0.208 76 L C 2.597 179.346 176.870 -0.203 0.000 1.077 76 L CA 1.324 55.949 54.840 -0.359 0.000 0.747 76 L CB -0.590 41.203 42.059 -0.444 0.000 0.896 76 L HN 0.237 nan 8.230 nan 0.000 0.432 77 E N 0.478 120.573 120.200 -0.174 0.000 2.110 77 E HA -0.222 4.128 4.350 0.001 0.000 0.193 77 E C 1.729 178.274 176.600 -0.091 0.000 0.988 77 E CA 1.384 57.719 56.400 -0.109 0.000 0.804 77 E CB -0.057 29.590 29.700 -0.088 0.000 0.745 77 E HN 0.341 nan 8.360 nan 0.000 0.458 78 D N -0.541 119.794 120.400 -0.108 0.000 2.144 78 D HA -0.101 4.540 4.640 0.001 0.000 0.200 78 D C 1.944 178.192 176.300 -0.086 0.000 0.978 78 D CA 0.982 54.928 54.000 -0.090 0.000 0.833 78 D CB 0.037 40.775 40.800 -0.104 0.000 0.961 78 D HN 0.135 nan 8.370 nan 0.000 0.470 79 V N 1.261 121.114 119.914 -0.102 0.000 2.307 79 V HA -0.216 3.904 4.120 0.001 0.000 0.245 79 V C 2.513 178.575 176.094 -0.054 0.000 1.045 79 V CA 1.474 63.724 62.300 -0.085 0.000 1.024 79 V CB -0.332 31.435 31.823 -0.093 0.000 0.651 79 V HN 0.121 nan 8.190 nan 0.000 0.449 80 R N -0.323 120.143 120.500 -0.056 0.000 2.091 80 R HA -0.149 4.191 4.340 0.001 0.000 0.238 80 R C 2.390 178.684 176.300 -0.010 0.000 1.136 80 R CA 1.948 58.029 56.100 -0.033 0.000 0.959 80 R CB -0.740 29.536 30.300 -0.040 0.000 0.856 80 R HN 0.503 nan 8.270 nan 0.000 0.437 81 T N 0.681 115.227 114.554 -0.012 0.000 2.708 81 T HA -0.090 4.260 4.350 0.001 0.000 0.266 81 T C 1.986 176.725 174.700 0.065 0.000 1.037 81 T CA 1.255 63.365 62.100 0.016 0.000 1.146 81 T CB -0.146 68.724 68.868 0.003 0.000 0.865 81 T HN -0.002 nan 8.240 nan 0.000 0.435 82 V N 1.478 121.422 119.914 0.049 0.000 2.407 82 V HA -0.144 3.976 4.120 0.001 0.000 0.248 82 V C 2.623 178.843 176.094 0.209 0.000 1.055 82 V CA 1.608 63.985 62.300 0.129 0.000 1.049 82 V CB -0.599 31.182 31.823 -0.069 0.000 0.662 82 V HN 0.370 nan 8.190 nan 0.000 0.455 83 R N 0.078 120.631 120.500 0.088 0.000 2.066 83 R HA -0.206 4.134 4.340 0.001 0.000 0.232 83 R C 2.310 178.647 176.300 0.062 0.000 1.131 83 R CA 1.902 58.042 56.100 0.067 0.000 0.955 83 R CB -0.202 30.111 30.300 0.021 0.000 0.851 83 R HN 0.404 nan 8.270 nan 0.000 0.432 84 E N 0.737 120.966 120.200 0.048 0.000 2.153 84 E HA -0.111 4.240 4.350 0.001 0.000 0.194 84 E C 1.844 178.460 176.600 0.027 0.000 0.988 84 E CA 0.945 57.363 56.400 0.029 0.000 0.811 84 E CB -0.135 29.576 29.700 0.019 0.000 0.746 84 E HN 0.390 nan 8.360 nan 0.000 0.466 85 L N -1.478 119.786 121.223 0.068 0.000 2.465 85 L HA 0.059 4.399 4.340 0.001 0.000 0.224 85 L C 1.437 178.236 176.870 -0.118 0.000 1.145 85 L CA 0.649 55.499 54.840 0.016 0.000 0.834 85 L CB -0.167 41.978 42.059 0.144 0.000 0.944 85 L HN 0.401 nan 8.230 nan 0.000 0.451 86 G N -0.930 107.839 108.800 -0.052 0.000 2.159 86 G HA2 -0.271 3.690 3.960 0.001 0.000 0.227 86 G HA3 -0.271 3.690 3.960 0.001 0.000 0.227 86 G C 0.146 174.968 174.900 -0.129 0.000 0.986 86 G CA -0.594 44.443 45.100 -0.105 0.000 0.651 86 G HN 0.136 nan 8.290 nan 0.000 0.523 87 F N 1.097 121.046 119.950 -0.001 0.000 2.506 87 F HA 0.345 4.873 4.527 0.001 0.000 0.351 87 F C 0.119 175.921 175.800 0.004 0.000 1.136 87 F CA -0.910 57.099 58.000 0.014 0.000 1.298 87 F CB 0.779 39.786 39.000 0.012 0.000 1.145 87 F HN -0.072 nan 8.300 nan 0.000 0.593 88 P HA 0.155 nan 4.420 nan 0.000 0.245 88 P C 0.203 177.507 177.300 0.008 0.000 1.206 88 P CA 0.697 63.872 63.100 0.125 0.000 0.781 88 P CB 0.624 32.426 31.700 0.170 0.000 0.994 89 G N -0.231 108.487 108.800 -0.136 0.000 2.550 89 G HA2 0.546 4.506 3.960 0.001 0.000 0.293 89 G HA3 0.546 4.506 3.960 0.001 0.000 0.293 89 G C -2.102 172.491 174.900 -0.511 0.000 1.402 89 G CA -0.608 44.106 45.100 -0.643 0.000 0.784 89 G HN 0.213 nan 8.290 nan 0.000 0.482 90 L N -2.774 118.177 121.223 -0.454 0.000 2.600 90 L HA 0.939 5.280 4.340 0.001 0.000 0.257 90 L C -1.121 175.664 176.870 -0.142 0.000 1.048 90 L CA -1.259 53.448 54.840 -0.221 0.000 0.869 90 L CB 1.648 43.606 42.059 -0.167 0.000 1.482 90 L HN 0.558 nan 8.230 nan 0.000 0.408 91 V N 0.118 119.985 119.914 -0.077 0.000 2.487 91 V HA 0.916 5.036 4.120 0.001 0.000 0.298 91 V C -0.083 175.956 176.094 -0.091 0.000 1.028 91 V CA 0.177 62.446 62.300 -0.052 0.000 0.860 91 V CB 1.279 33.122 31.823 0.033 0.000 0.991 91 V HN 1.109 nan 8.190 nan 0.000 0.427 92 T N 2.163 116.536 114.554 -0.302 0.000 2.661 92 T HA 0.820 5.171 4.350 0.001 0.000 0.305 92 T C -0.935 173.042 174.700 -1.205 0.000 1.441 92 T CA 0.098 61.918 62.100 -0.468 0.000 0.999 92 T CB 1.958 70.721 68.868 -0.176 0.000 1.650 92 T HN 1.440 nan 8.240 nan 0.000 0.489 93 G N 0.441 108.717 108.800 -0.874 0.000 2.503 93 G HA2 0.530 4.491 3.960 0.001 0.000 0.305 93 G HA3 0.530 4.491 3.960 0.001 0.000 0.305 93 G C -2.140 172.690 174.900 -0.117 0.000 1.575 93 G CA -0.243 44.223 45.100 -1.056 0.000 0.890 93 G HN 0.854 nan 8.290 nan 0.000 0.612 94 V N 2.502 122.478 119.914 0.104 0.000 2.623 94 V HA 0.696 4.817 4.120 0.001 0.000 0.304 94 V C -0.118 176.121 176.094 0.242 0.000 1.054 94 V CA -0.657 61.810 62.300 0.279 0.000 0.882 94 V CB 1.610 33.609 31.823 0.292 0.000 1.002 94 V HN 0.740 nan 8.190 nan 0.000 0.424 95 L N 3.254 124.588 121.223 0.185 0.000 2.323 95 L HA 0.692 5.032 4.340 0.001 0.000 0.265 95 L C -0.478 176.429 176.870 0.062 0.000 1.012 95 L CA -0.891 54.034 54.840 0.143 0.000 0.820 95 L CB 2.325 44.482 42.059 0.163 0.000 1.334 95 L HN 0.777 nan 8.230 nan 0.000 0.427 96 D N 0.038 120.463 120.400 0.043 0.000 2.451 96 D HA 0.149 4.790 4.640 0.001 0.000 0.259 96 D C 1.023 177.326 176.300 0.005 0.000 1.201 96 D CA -0.566 53.440 54.000 0.010 0.000 1.028 96 D CB 0.808 41.612 40.800 0.007 0.000 1.095 96 D HN 0.310 nan 8.370 nan 0.000 0.539 97 V N -2.764 117.144 119.914 -0.010 0.000 2.867 97 V HA -0.116 4.004 4.120 0.001 0.000 0.260 97 V C 0.603 176.692 176.094 -0.008 0.000 1.099 97 V CA 1.582 63.874 62.300 -0.014 0.000 1.122 97 V CB -0.694 31.117 31.823 -0.020 0.000 0.708 97 V HN 0.405 nan 8.190 nan 0.000 0.490 98 D N 0.705 121.103 120.400 -0.003 0.000 2.349 98 D HA 0.293 4.933 4.640 0.001 0.000 0.214 98 D C 1.762 178.061 176.300 -0.001 0.000 1.063 98 D CA 0.970 54.966 54.000 -0.007 0.000 0.847 98 D CB 0.699 41.492 40.800 -0.012 0.000 0.933 98 D HN 0.734 nan 8.370 nan 0.000 0.513 99 G N 1.255 110.064 108.800 0.015 0.000 2.141 99 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 99 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 99 G C 0.101 175.018 174.900 0.028 0.000 0.982 99 G CA -0.460 44.653 45.100 0.023 0.000 0.662 99 G HN 0.211 nan 8.290 nan 0.000 0.527 100 N N 0.031 118.755 118.700 0.040 0.000 2.487 100 N HA 0.458 5.198 4.740 0.001 0.000 0.292 100 N C 0.537 176.091 175.510 0.073 0.000 1.108 100 N CA -0.398 52.691 53.050 0.065 0.000 0.956 100 N CB 1.995 40.527 38.487 0.076 0.000 1.176 100 N HN 0.045 nan 8.380 nan 0.000 0.484 101 V N 1.545 121.496 119.914 0.061 0.000 2.599 101 V HA -0.072 4.048 4.120 0.001 0.000 0.300 101 V C 1.029 177.157 176.094 0.057 0.000 1.034 101 V CA 0.236 62.573 62.300 0.063 0.000 1.115 101 V CB 0.374 32.147 31.823 -0.084 0.000 0.934 101 V HN 0.621 nan 8.190 nan 0.000 0.485 108 K N 1.125 121.611 120.400 0.144 0.000 2.097 108 K HA 0.090 4.411 4.320 0.001 0.000 0.205 108 K C 1.313 177.976 176.600 0.105 0.000 1.050 108 K CA 0.729 57.106 56.287 0.151 0.000 0.938 108 K CB 0.217 32.883 32.500 0.278 0.000 0.718 108 K HN 0.069 nan 8.250 nan 0.000 0.442 112 A N 0.464 123.278 122.820 -0.009 0.000 2.014 112 A HA 0.424 4.744 4.320 0.001 0.000 0.218 112 A C 2.173 179.742 177.584 -0.025 0.000 1.163 112 A CA 2.090 54.111 52.037 -0.026 0.000 0.652 112 A CB -0.694 18.275 19.000 -0.052 0.000 0.808 112 A HN 1.544 nan 8.150 nan 0.000 0.449 113 A N -1.155 121.652 122.820 -0.022 0.000 2.066 113 A HA 0.381 4.702 4.320 0.001 0.000 0.218 113 A C 2.026 179.599 177.584 -0.018 0.000 1.157 113 A CA 1.551 53.573 52.037 -0.025 0.000 0.670 113 A CB -1.146 17.835 19.000 -0.031 0.000 0.804 113 A HN 1.856 nan 8.150 nan 0.000 0.453 114 G N 0.234 109.027 108.800 -0.012 0.000 2.622 114 G HA2 -0.344 3.616 3.960 0.001 0.000 0.307 114 G HA3 -0.344 3.616 3.960 0.001 0.000 0.307 114 G C -0.537 174.357 174.900 -0.010 0.000 1.226 114 G CA 0.509 45.604 45.100 -0.009 0.000 0.997 114 G HN 0.561 nan 8.290 nan 0.000 0.551 115 P HA 0.290 nan 4.420 nan 0.000 0.245 115 P C 0.665 177.956 177.300 -0.014 0.000 1.212 115 P CA 0.051 63.146 63.100 -0.008 0.000 0.774 115 P CB 0.065 31.764 31.700 -0.003 0.000 0.999 116 L N 1.191 122.400 121.223 -0.023 0.000 2.485 116 L HA 0.163 4.504 4.340 0.001 0.000 0.275 116 L C 0.968 177.795 176.870 -0.071 0.000 1.207 116 L CA -0.123 54.689 54.840 -0.047 0.000 0.855 116 L CB -0.087 41.937 42.059 -0.058 0.000 1.114 116 L HN -0.020 nan 8.230 nan 0.000 0.485 117 A N 4.519 127.274 122.820 -0.108 0.000 2.376 117 A HA 0.493 4.814 4.320 0.001 0.000 0.298 117 A C -0.339 177.140 177.584 -0.176 0.000 1.271 117 A CA -0.465 51.513 52.037 -0.098 0.000 0.926 117 A CB -0.228 18.752 19.000 -0.033 0.000 1.141 117 A HN 0.421 nan 8.150 nan 0.000 0.539 118 V N 3.449 123.306 119.914 -0.095 0.000 2.432 118 V HA 0.316 4.436 4.120 0.001 0.000 0.275 118 V C 0.578 176.652 176.094 -0.033 0.000 1.043 118 V CA -0.122 62.127 62.300 -0.084 0.000 0.925 118 V CB 1.418 33.217 31.823 -0.041 0.000 0.985 118 V HN 0.859 nan 8.190 nan 0.000 0.466 119 T N 5.851 120.386 114.554 -0.032 0.000 2.767 119 T HA 0.419 4.770 4.350 0.001 0.000 0.284 119 T C -0.545 174.147 174.700 -0.015 0.000 0.973 119 T CA -0.087 62.020 62.100 0.013 0.000 0.996 119 T CB 0.563 69.461 68.868 0.050 0.000 0.927 119 T HN 0.421 nan 8.240 nan 0.000 0.456 120 F N 5.925 125.795 119.950 -0.133 0.000 2.421 120 F HA 0.331 4.859 4.527 0.001 0.000 0.358 120 F C 1.044 176.758 175.800 -0.143 0.000 1.115 120 F CA -0.696 57.189 58.000 -0.192 0.000 1.160 120 F CB 0.284 39.207 39.000 -0.127 0.000 1.123 120 F HN 0.721 nan 8.300 nan 0.000 0.508 121 H N 3.774 122.616 119.070 -0.380 0.000 2.136 121 H HA 0.365 4.921 4.556 0.001 0.000 0.311 121 H C 0.906 176.093 175.328 -0.235 0.000 1.737 121 H CA -0.564 55.320 56.048 -0.273 0.000 1.439 121 H CB -0.001 29.604 29.762 -0.262 0.000 1.733 121 H HN 0.564 nan 8.280 nan 0.000 0.637 122 R N -0.362 120.149 120.500 0.017 0.000 2.395 122 R HA 0.015 4.355 4.340 0.001 0.000 0.203 122 R C 1.730 177.973 176.300 -0.095 0.000 1.076 122 R CA 0.586 56.682 56.100 -0.006 0.000 1.059 122 R CB -0.485 29.791 30.300 -0.039 0.000 0.860 122 R HN 0.677 nan 8.270 nan 0.000 0.476 123 A N 0.800 123.421 122.820 -0.332 0.000 2.019 123 A HA -0.194 4.126 4.320 0.001 0.000 0.219 123 A C 1.805 179.381 177.584 -0.014 0.000 1.164 123 A CA 0.804 52.416 52.037 -0.708 0.000 0.644 123 A CB -0.502 17.811 19.000 -1.143 0.000 0.805 123 A HN 0.435 nan 8.150 nan 0.000 0.449 124 F N 1.218 121.245 119.950 0.129 0.000 2.161 124 F HA -0.134 4.394 4.527 0.001 0.000 0.300 124 F C 0.798 176.653 175.800 0.092 0.000 1.089 124 F CA 1.109 59.251 58.000 0.235 0.000 1.282 124 F CB -0.085 39.063 39.000 0.246 0.000 1.010 124 F HN 0.174 nan 8.300 nan 0.000 0.485 128 A N 2.171 124.930 122.820 -0.101 0.000 2.295 128 A HA 0.844 5.165 4.320 0.001 0.000 0.318 128 A C 0.162 177.695 177.584 -0.085 0.000 1.134 128 A CA 0.004 51.985 52.037 -0.093 0.000 0.827 128 A CB 0.088 19.050 19.000 -0.064 0.000 1.136 128 A HN 1.963 nan 8.150 nan 0.000 0.493 129 N N 0.134 118.785 118.700 -0.081 0.000 2.621 129 N HA -0.123 4.618 4.740 0.001 0.000 0.269 129 N C -2.413 173.084 175.510 -0.022 0.000 1.154 129 N CA 0.778 53.807 53.050 -0.035 0.000 0.696 129 N CB -1.313 37.160 38.487 -0.022 0.000 0.878 129 N HN 0.378 nan 8.380 nan 0.000 0.550 130 P HA -0.162 nan 4.420 nan 0.000 0.214 130 P C 1.911 179.242 177.300 0.053 0.000 1.163 130 P CA 1.063 64.123 63.100 -0.065 0.000 0.889 130 P CB 0.265 31.961 31.700 -0.006 0.000 0.790 131 L N -2.764 118.426 121.223 -0.055 0.000 2.027 131 L HA -0.186 4.155 4.340 0.001 0.000 0.206 131 L C 2.656 179.461 176.870 -0.108 0.000 1.074 131 L CA 1.571 56.248 54.840 -0.270 0.000 0.745 131 L CB -1.215 40.642 42.059 -0.336 0.000 0.898 131 L HN -0.030 nan 8.230 nan 0.000 0.433 132 Y N 1.104 121.345 120.300 -0.098 0.000 2.165 132 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 132 Y C 2.615 178.488 175.900 -0.044 0.000 1.155 132 Y CA 2.172 60.243 58.100 -0.048 0.000 1.164 132 Y CB -0.507 37.926 38.460 -0.045 0.000 0.978 132 Y HN 0.043 nan 8.280 nan 0.000 0.513 133 T N 1.353 115.908 114.554 0.002 0.000 2.737 133 T HA -0.169 4.182 4.350 0.001 0.000 0.265 133 T C 2.044 176.694 174.700 -0.084 0.000 1.038 133 T CA 1.648 63.699 62.100 -0.080 0.000 1.144 133 T CB -0.539 68.335 68.868 0.009 0.000 0.866 133 T HN 0.322 nan 8.240 nan 0.000 0.434 134 L N 1.211 122.447 121.223 0.021 0.000 2.012 134 L HA -0.176 4.164 4.340 0.001 0.000 0.210 134 L C 2.603 179.429 176.870 -0.073 0.000 1.073 134 L CA 1.163 55.979 54.840 -0.040 0.000 0.748 134 L CB -0.630 41.404 42.059 -0.043 0.000 0.891 134 L HN 0.246 nan 8.230 nan 0.000 0.431 135 N N 0.150 118.813 118.700 -0.061 0.000 2.104 135 N HA -0.193 4.547 4.740 0.001 0.000 0.190 135 N C 1.564 176.988 175.510 -0.144 0.000 1.024 135 N CA 1.292 54.313 53.050 -0.048 0.000 0.853 135 N CB -0.552 37.919 38.487 -0.027 0.000 1.008 135 N HN 0.356 nan 8.380 nan 0.000 0.424 136 N N 0.839 119.383 118.700 -0.261 0.000 2.270 136 N HA -0.002 4.739 4.740 0.001 0.000 0.181 136 N C 1.847 177.232 175.510 -0.209 0.000 1.016 136 N CA 0.341 53.229 53.050 -0.270 0.000 0.870 136 N CB -0.119 38.131 38.487 -0.395 0.000 0.979 136 N HN 0.295 nan 8.380 nan 0.000 0.431 137 L N 0.603 121.691 121.223 -0.224 0.000 2.093 137 L HA -0.056 4.285 4.340 0.001 0.000 0.208 137 L C 2.447 179.237 176.870 -0.133 0.000 1.085 137 L CA 0.873 55.578 54.840 -0.224 0.000 0.755 137 L CB -0.505 41.382 42.059 -0.287 0.000 0.904 137 L HN 0.083 nan 8.230 nan 0.000 0.435 138 A N -0.032 122.725 122.820 -0.106 0.000 1.933 138 A HA -0.260 4.061 4.320 0.001 0.000 0.218 138 A C 2.273 179.820 177.584 -0.061 0.000 1.175 138 A CA 1.841 53.837 52.037 -0.067 0.000 0.628 138 A CB -0.495 18.479 19.000 -0.044 0.000 0.814 138 A HN 0.481 nan 8.150 nan 0.000 0.444 139 E N -0.202 119.953 120.200 -0.075 0.000 2.110 139 E HA -0.146 4.204 4.350 0.001 0.000 0.193 139 E C 1.801 178.369 176.600 -0.053 0.000 0.988 139 E CA 0.975 57.337 56.400 -0.063 0.000 0.804 139 E CB -0.182 29.471 29.700 -0.078 0.000 0.745 139 E HN 0.638 nan 8.360 nan 0.000 0.458 140 L N -0.737 120.447 121.223 -0.065 0.000 2.291 140 L HA 0.035 4.376 4.340 0.001 0.000 0.214 140 L C 1.585 178.437 176.870 -0.029 0.000 1.120 140 L CA 0.793 55.607 54.840 -0.043 0.000 0.799 140 L CB 0.047 42.076 42.059 -0.050 0.000 0.925 140 L HN 0.481 nan 8.230 nan 0.000 0.446 141 G N -0.255 108.523 108.800 -0.036 0.000 2.134 141 G HA2 -0.199 3.761 3.960 0.001 0.000 0.209 141 G HA3 -0.199 3.761 3.960 0.001 0.000 0.209 141 G C 0.229 175.114 174.900 -0.024 0.000 0.993 141 G CA -0.637 44.447 45.100 -0.026 0.000 0.669 141 G HN 0.069 nan 8.290 nan 0.000 0.519 142 I N 1.250 121.800 120.570 -0.033 0.000 2.683 142 I HA 0.227 4.398 4.170 0.001 0.000 0.286 142 I C 1.889 177.992 176.117 -0.023 0.000 1.175 142 I CA 1.068 62.356 61.300 -0.021 0.000 1.429 142 I CB 0.772 38.751 38.000 -0.035 0.000 1.371 142 I HN 0.287 nan 8.210 nan 0.000 0.569 143 A N 8.345 131.158 122.820 -0.011 0.000 1.898 143 A HA -0.007 4.314 4.320 0.001 0.000 0.214 143 A C 0.930 178.511 177.584 -0.006 0.000 1.183 143 A CA 0.892 52.926 52.037 -0.005 0.000 0.622 143 A CB 0.199 19.204 19.000 0.009 0.000 0.824 143 A HN 0.828 nan 8.150 nan 0.000 0.444 144 R N -2.818 117.679 120.500 -0.004 0.000 2.716 144 R HA 0.659 5.000 4.340 0.001 0.000 0.271 144 R C -2.045 174.238 176.300 -0.030 0.000 1.028 144 R CA -0.802 55.285 56.100 -0.020 0.000 0.883 144 R CB 1.429 31.732 30.300 0.004 0.000 1.250 144 R HN -0.081 nan 8.270 nan 0.000 0.465 145 V N 1.975 121.837 119.914 -0.087 0.000 2.588 145 V HA 0.366 4.487 4.120 0.001 0.000 0.304 145 V C -0.280 175.741 176.094 -0.122 0.000 1.042 145 V CA -0.899 61.328 62.300 -0.121 0.000 0.877 145 V CB 1.836 33.442 31.823 -0.362 0.000 0.996 145 V HN 0.593 nan 8.190 nan 0.000 0.425 146 L N 4.388 125.570 121.223 -0.068 0.000 2.260 146 L HA 0.681 5.021 4.340 0.001 0.000 0.289 146 L C -0.038 176.801 176.870 -0.052 0.000 1.057 146 L CA 0.504 55.287 54.840 -0.095 0.000 0.811 146 L CB 1.319 43.292 42.059 -0.143 0.000 1.184 146 L HN 0.890 nan 8.230 nan 0.000 0.429 147 T N 0.953 115.476 114.554 -0.051 0.000 2.894 147 T HA 0.288 4.638 4.350 0.001 0.000 0.309 147 T C 0.215 174.944 174.700 0.049 0.000 1.208 147 T CA -0.181 61.950 62.100 0.051 0.000 1.016 147 T CB 1.658 70.570 68.868 0.074 0.000 1.192 147 T HN 0.580 nan 8.240 nan 0.000 0.491 148 S N 1.236 116.996 115.700 0.099 0.000 2.601 148 S HA 0.465 4.936 4.470 0.001 0.000 0.244 148 S C 1.542 176.214 174.600 0.120 0.000 1.001 148 S CA 0.343 58.596 58.200 0.089 0.000 0.984 148 S CB -0.112 63.133 63.200 0.075 0.000 0.842 148 S HN 2.002 nan 8.310 nan 0.000 0.474 149 G N 1.805 110.697 108.800 0.153 0.000 2.179 149 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 149 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 149 G C 0.313 175.289 174.900 0.127 0.000 1.010 149 G CA 0.173 45.366 45.100 0.155 0.000 0.736 149 G HN 0.719 nan 8.290 nan 0.000 0.513 150 Q N -2.552 117.324 119.800 0.126 0.000 2.502 150 Q HA -0.177 4.164 4.340 0.001 0.000 0.273 150 Q C 0.535 176.563 176.000 0.046 0.000 1.127 150 Q CA 1.712 57.551 55.803 0.062 0.000 0.952 150 Q CB -0.901 27.841 28.738 0.006 0.000 1.333 150 Q HN 0.641 nan 8.270 nan 0.000 0.494 151 K N -0.888 119.548 120.400 0.059 0.000 2.331 151 K HA 0.462 4.783 4.320 0.001 0.000 0.238 151 K C 1.135 177.764 176.600 0.048 0.000 1.058 151 K CA -0.521 55.794 56.287 0.047 0.000 0.871 151 K CB 0.834 33.363 32.500 0.049 0.000 1.292 151 K HN -0.110 nan 8.250 nan 0.000 0.470 152 S N 0.392 116.117 115.700 0.041 0.000 2.400 152 S HA -0.175 4.296 4.470 0.001 0.000 0.232 152 S C 0.256 174.887 174.600 0.051 0.000 1.025 152 S CA 1.577 59.801 58.200 0.040 0.000 0.993 152 S CB -0.319 62.901 63.200 0.033 0.000 0.808 152 S HN 0.717 nan 8.310 nan 0.000 0.478 153 D N -2.069 118.367 120.400 0.060 0.000 2.661 153 D HA 0.673 5.314 4.640 0.001 0.000 0.228 153 D C 0.332 176.694 176.300 0.104 0.000 1.210 153 D CA -0.295 53.751 54.000 0.077 0.000 0.826 153 D CB 1.045 41.893 40.800 0.079 0.000 1.542 153 D HN -0.097 nan 8.370 nan 0.000 0.447 154 A N 0.717 123.614 122.820 0.128 0.000 1.948 154 A HA -0.153 4.168 4.320 0.001 0.000 0.220 154 A C 1.879 179.665 177.584 0.336 0.000 1.177 154 A CA 1.427 53.584 52.037 0.200 0.000 0.636 154 A CB -0.720 18.326 19.000 0.077 0.000 0.815 154 A HN 0.596 nan 8.150 nan 0.000 0.449 155 L N -0.190 121.224 121.223 0.317 0.000 2.083 155 L HA -0.183 4.157 4.340 0.001 0.000 0.209 155 L C 2.412 179.271 176.870 -0.019 0.000 1.083 155 L CA 2.223 57.104 54.840 0.068 0.000 0.752 155 L CB -0.791 41.238 42.059 -0.050 0.000 0.899 155 L HN 0.513 nan 8.230 nan 0.000 0.433 156 Q N -0.961 118.854 119.800 0.025 0.000 2.119 156 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 156 Q C 1.572 177.588 176.000 0.026 0.000 0.972 156 Q CA 1.180 56.988 55.803 0.008 0.000 0.847 156 Q CB -0.348 28.403 28.738 0.021 0.000 0.903 156 Q HN 0.642 nan 8.270 nan 0.000 0.433 157 G N 0.149 108.989 108.800 0.065 0.000 3.383 157 G HA2 0.045 4.005 3.960 0.001 0.000 0.251 157 G HA3 0.045 4.005 3.960 0.001 0.000 0.251 157 G C 0.979 175.933 174.900 0.091 0.000 1.203 157 G CA -0.207 44.939 45.100 0.076 0.000 0.852 157 G HN 0.144 nan 8.290 nan 0.000 0.531 158 L N 1.770 123.032 121.223 0.065 0.000 2.042 158 L HA -0.112 4.229 4.340 0.001 0.000 0.210 158 L C 3.012 179.909 176.870 0.046 0.000 1.076 158 L CA 2.637 57.508 54.840 0.053 0.000 0.749 158 L CB -0.492 41.523 42.059 -0.073 0.000 0.893 158 L HN 0.308 nan 8.230 nan 0.000 0.432 159 S N -1.210 114.507 115.700 0.028 0.000 2.383 159 S HA -0.229 4.242 4.470 0.001 0.000 0.227 159 S C 2.095 176.725 174.600 0.050 0.000 1.026 159 S CA 1.150 59.369 58.200 0.032 0.000 0.981 159 S CB -0.500 62.713 63.200 0.022 0.000 0.818 159 S HN 0.403 nan 8.310 nan 0.000 0.472 160 K N 1.735 122.171 120.400 0.060 0.000 2.025 160 K HA 0.170 4.491 4.320 0.001 0.000 0.207 160 K C 0.946 177.599 176.600 0.090 0.000 1.049 160 K CA 0.598 56.930 56.287 0.074 0.000 0.933 160 K CB -0.988 31.561 32.500 0.082 0.000 0.714 160 K HN 0.557 nan 8.250 nan 0.000 0.438 164 L N 1.625 122.899 121.223 0.084 0.000 2.046 164 L HA -0.093 4.248 4.340 0.001 0.000 0.208 164 L C 2.492 179.409 176.870 0.079 0.000 1.077 164 L CA 1.335 56.218 54.840 0.072 0.000 0.747 164 L CB -0.431 41.645 42.059 0.029 0.000 0.896 164 L HN 0.207 nan 8.230 nan 0.000 0.432 165 I N 0.265 120.871 120.570 0.059 0.000 2.179 165 I HA -0.268 3.902 4.170 0.001 0.000 0.242 165 I C 2.611 178.764 176.117 0.058 0.000 1.088 165 I CA 1.326 62.654 61.300 0.048 0.000 1.357 165 I CB -0.433 37.593 38.000 0.044 0.000 1.051 165 I HN 0.196 nan 8.210 nan 0.000 0.409 166 A N -0.841 122.021 122.820 0.071 0.000 2.206 166 A HA -0.184 4.136 4.320 0.001 0.000 0.211 166 A C 2.174 179.801 177.584 0.072 0.000 1.158 166 A CA 0.901 52.974 52.037 0.060 0.000 0.761 166 A CB -0.857 18.177 19.000 0.056 0.000 0.801 166 A HN 0.520 nan 8.150 nan 0.000 0.473 167 H N -0.653 118.426 119.070 0.015 0.000 2.399 167 H HA 0.228 4.785 4.556 0.001 0.000 0.300 167 H C 0.614 175.945 175.328 0.005 0.000 1.048 167 H CA 1.054 57.111 56.048 0.016 0.000 1.370 167 H CB 0.162 29.939 29.762 0.026 0.000 1.428 167 H HN 0.392 nan 8.280 nan 0.000 0.534 168 R N 0.077 120.625 120.500 0.079 0.000 2.739 168 R HA 0.063 4.403 4.340 0.001 0.000 0.271 168 R C -0.017 176.294 176.300 0.018 0.000 1.010 168 R CA -0.454 55.656 56.100 0.016 0.000 0.897 168 R CB 1.575 31.945 30.300 0.117 0.000 1.236 168 R HN 0.104 nan 8.270 nan 0.000 0.466 169 D N 0.675 121.071 120.400 -0.005 0.000 2.271 169 D HA 0.106 4.747 4.640 0.001 0.000 0.206 169 D C -0.610 175.686 176.300 -0.007 0.000 0.967 169 D CA 0.761 54.759 54.000 -0.004 0.000 0.867 169 D CB 0.580 41.374 40.800 -0.010 0.000 0.960 169 D HN 0.474 nan 8.370 nan 0.000 0.509 170 A N 0.792 123.607 122.820 -0.009 0.000 2.386 170 A HA 0.649 4.970 4.320 0.001 0.000 0.311 170 A C -2.697 174.873 177.584 -0.024 0.000 1.068 170 A CA -1.326 50.700 52.037 -0.019 0.000 0.743 170 A CB 1.811 20.799 19.000 -0.019 0.000 1.258 170 A HN -0.094 nan 8.150 nan 0.000 0.429 171 P HA 0.333 nan 4.420 nan 0.000 0.274 171 P C -0.393 176.874 177.300 -0.055 0.000 1.246 171 P CA -0.294 62.772 63.100 -0.057 0.000 0.795 171 P CB 0.429 32.077 31.700 -0.087 0.000 1.006 172 I N 1.522 122.068 120.570 -0.041 0.000 2.692 172 I HA 0.027 4.197 4.170 0.001 0.000 0.284 172 I C 0.867 176.948 176.117 -0.060 0.000 1.159 172 I CA 0.112 61.391 61.300 -0.034 0.000 1.423 172 I CB 0.067 38.058 38.000 -0.015 0.000 1.380 172 I HN 0.122 nan 8.210 nan 0.000 0.580 176 G N -0.067 108.645 108.800 -0.146 0.000 2.718 176 G HA2 0.962 4.922 3.960 0.001 0.000 0.295 176 G HA3 0.962 4.922 3.960 0.001 0.000 0.295 176 G C -0.207 174.677 174.900 -0.026 0.000 1.421 176 G CA 0.382 45.443 45.100 -0.066 0.000 0.902 176 G HN 2.657 nan 8.290 nan 0.000 0.501 177 A N -0.699 122.146 122.820 0.042 0.000 2.432 177 A HA 0.487 4.808 4.320 0.001 0.000 0.684 177 A C 1.364 178.984 177.584 0.059 0.000 0.151 177 A CA 1.023 53.095 52.037 0.058 0.000 0.058 177 A CB -1.201 17.827 19.000 0.046 0.000 3.959 177 A HN 2.988 nan 8.150 nan 0.000 0.546 178 G N -0.215 108.630 108.800 0.075 0.000 2.162 178 G HA2 0.046 4.007 3.960 0.001 0.000 0.260 178 G HA3 0.046 4.007 3.960 0.001 0.000 0.260 178 G C 0.566 175.521 174.900 0.091 0.000 0.976 178 G CA 0.537 45.689 45.100 0.087 0.000 0.655 178 G HN 2.096 nan 8.290 nan 0.000 0.533 179 V N 2.344 122.275 119.914 0.027 0.000 2.470 179 V HA 0.571 4.692 4.120 0.001 0.000 0.276 179 V C 0.894 177.010 176.094 0.036 0.000 1.040 179 V CA 0.785 63.076 62.300 -0.015 0.000 1.008 179 V CB 0.482 32.163 31.823 -0.238 0.000 0.990 179 V HN 0.799 nan 8.190 nan 0.000 0.477 180 R N 4.244 124.804 120.500 0.101 0.000 2.831 180 R HA 0.802 5.143 4.340 0.001 0.000 0.266 180 R C 0.896 177.262 176.300 0.111 0.000 1.051 180 R CA -0.283 55.867 56.100 0.084 0.000 0.943 180 R CB 1.388 31.740 30.300 0.087 0.000 1.228 180 R HN 0.392 nan 8.270 nan 0.000 0.467 181 A N 0.788 123.661 122.820 0.087 0.000 1.917 181 A HA -0.228 4.093 4.320 0.001 0.000 0.219 181 A C 1.591 179.260 177.584 0.142 0.000 1.182 181 A CA 2.078 54.174 52.037 0.099 0.000 0.633 181 A CB -0.787 18.255 19.000 0.070 0.000 0.819 181 A HN 0.821 nan 8.150 nan 0.000 0.448 182 E N 0.335 120.620 120.200 0.141 0.000 2.204 182 E HA -0.161 4.190 4.350 0.001 0.000 0.195 182 E C 1.163 177.908 176.600 0.242 0.000 0.990 182 E CA 1.498 58.002 56.400 0.173 0.000 0.821 182 E CB -0.242 29.542 29.700 0.141 0.000 0.750 182 E HN 0.974 nan 8.360 nan 0.000 0.477 183 N N -0.927 117.901 118.700 0.214 0.000 2.170 183 N HA 0.064 4.805 4.740 0.001 0.000 0.222 183 N C 1.109 176.701 175.510 0.137 0.000 1.218 183 N CA -0.139 53.024 53.050 0.188 0.000 0.889 183 N CB -0.299 38.324 38.487 0.226 0.000 1.083 183 N HN 0.050 nan 8.380 nan 0.000 0.520 184 L N 1.242 122.593 121.223 0.213 0.000 2.042 184 L HA -0.252 4.089 4.340 0.001 0.000 0.210 184 L C 2.554 179.505 176.870 0.135 0.000 1.076 184 L CA 1.956 56.954 54.840 0.264 0.000 0.749 184 L CB -0.543 41.618 42.059 0.170 0.000 0.893 184 L HN 0.490 nan 8.230 nan 0.000 0.432 185 H N -1.938 117.159 119.070 0.046 0.000 2.426 185 H HA -0.236 4.320 4.556 0.001 0.000 0.298 185 H C 1.886 177.146 175.328 -0.114 0.000 1.107 185 H CA 1.593 57.616 56.048 -0.042 0.000 1.298 185 H CB -0.878 28.835 29.762 -0.081 0.000 1.377 185 H HN 0.526 nan 8.280 nan 0.000 0.519 186 H N 0.663 119.329 119.070 -0.674 0.000 2.319 186 H HA -0.110 4.447 4.556 0.001 0.000 0.299 186 H C 2.209 177.254 175.328 -0.472 0.000 1.092 186 H CA 1.716 57.406 56.048 -0.598 0.000 1.302 186 H CB -0.493 28.735 29.762 -0.888 0.000 1.373 186 H HN 0.392 nan 8.280 nan 0.000 0.497 187 F N 0.633 120.588 119.950 0.008 0.000 2.163 187 F HA -0.099 4.428 4.527 0.001 0.000 0.297 187 F C 2.726 178.491 175.800 -0.058 0.000 1.094 187 F CA 0.429 58.421 58.000 -0.014 0.000 1.290 187 F CB -0.574 38.413 39.000 -0.021 0.000 1.017 187 F HN -0.030 nan 8.300 nan 0.000 0.483 188 L N -0.185 121.045 121.223 0.012 0.000 2.017 188 L HA -0.205 4.136 4.340 0.001 0.000 0.208 188 L C 1.983 178.783 176.870 -0.117 0.000 1.073 188 L CA 1.205 55.892 54.840 -0.254 0.000 0.745 188 L CB -0.723 40.862 42.059 -0.789 0.000 0.894 188 L HN 0.076 nan 8.230 nan 0.000 0.432 189 D N 0.443 120.875 120.400 0.054 0.000 2.218 189 D HA -0.125 4.516 4.640 0.001 0.000 0.204 189 D C 2.031 178.391 176.300 0.100 0.000 0.976 189 D CA 1.388 55.498 54.000 0.184 0.000 0.853 189 D CB 0.092 40.986 40.800 0.156 0.000 0.939 189 D HN 0.332 nan 8.370 nan 0.000 0.481 190 A N -0.287 122.569 122.820 0.059 0.000 2.238 190 A HA 0.389 4.709 4.320 0.001 0.000 0.208 190 A C 1.737 179.361 177.584 0.066 0.000 1.177 190 A CA 1.018 53.089 52.037 0.056 0.000 0.804 190 A CB -0.086 18.939 19.000 0.043 0.000 0.823 190 A HN 0.234 nan 8.150 nan 0.000 0.482 191 G N -1.301 107.540 108.800 0.068 0.000 2.132 191 G HA2 -0.185 3.775 3.960 0.001 0.000 0.234 191 G HA3 -0.185 3.775 3.960 0.001 0.000 0.234 191 G C 0.129 175.062 174.900 0.055 0.000 0.989 191 G CA 0.035 45.172 45.100 0.062 0.000 0.676 191 G HN 0.746 nan 8.290 nan 0.000 0.522 192 V N 1.477 121.433 119.914 0.070 0.000 2.529 192 V HA 0.215 4.335 4.120 0.001 0.000 0.292 192 V C 1.951 178.064 176.094 0.033 0.000 1.028 192 V CA 0.515 62.856 62.300 0.069 0.000 1.074 192 V CB 1.247 33.147 31.823 0.128 0.000 0.958 192 V HN 0.323 nan 8.190 nan 0.000 0.481 193 L N 3.433 124.668 121.223 0.019 0.000 2.307 193 L HA 0.233 4.574 4.340 0.001 0.000 0.211 193 L C 0.735 177.604 176.870 -0.003 0.000 1.099 193 L CA 0.872 55.717 54.840 0.009 0.000 0.816 193 L CB -0.009 42.055 42.059 0.010 0.000 0.952 193 L HN 0.673 nan 8.230 nan 0.000 0.455 194 E N 0.349 120.543 120.200 -0.010 0.000 2.292 194 E HA 0.485 4.836 4.350 0.001 0.000 0.272 194 E C -1.294 175.281 176.600 -0.042 0.000 0.881 194 E CA -0.488 55.900 56.400 -0.021 0.000 0.754 194 E CB 3.084 32.775 29.700 -0.015 0.000 1.201 194 E HN -0.100 nan 8.360 nan 0.000 0.425 195 V N -0.691 119.191 119.914 -0.053 0.000 2.735 195 V HA 0.536 4.657 4.120 0.001 0.000 0.310 195 V C -0.604 175.466 176.094 -0.039 0.000 1.061 195 V CA -0.770 61.471 62.300 -0.099 0.000 0.913 195 V CB 1.990 33.728 31.823 -0.142 0.000 1.005 195 V HN 0.775 nan 8.190 nan 0.000 0.428 196 H N 2.656 121.633 119.070 -0.155 0.000 2.489 196 H HA 0.766 5.323 4.556 0.001 0.000 0.343 196 H C -1.207 174.059 175.328 -0.103 0.000 1.086 196 H CA 0.136 56.118 56.048 -0.109 0.000 1.198 196 H CB 2.057 31.766 29.762 -0.088 0.000 1.490 196 H HN 0.981 nan 8.280 nan 0.000 0.504 197 S N 2.305 117.749 115.700 -0.427 0.000 2.546 197 S HA 0.234 4.704 4.470 0.001 0.000 0.274 197 S C 0.735 175.151 174.600 -0.307 0.000 1.121 197 S CA -0.066 57.983 58.200 -0.253 0.000 0.887 197 S CB 1.317 64.438 63.200 -0.132 0.000 1.094 197 S HN 0.745 nan 8.310 nan 0.000 0.474 198 S N 2.815 118.447 115.700 -0.112 0.000 2.478 198 S HA 0.312 4.783 4.470 0.001 0.000 0.222 198 S C 1.348 175.913 174.600 -0.058 0.000 1.008 198 S CA 0.664 58.854 58.200 -0.018 0.000 0.928 198 S CB -0.565 62.757 63.200 0.204 0.000 0.781 198 S HN 2.201 nan 8.310 nan 0.000 0.518 199 A N 0.922 123.704 122.820 -0.063 0.000 2.748 199 A HA 0.000 4.321 4.320 0.001 0.000 0.297 199 A C 0.823 178.313 177.584 -0.156 0.000 1.508 199 A CA 0.747 52.733 52.037 -0.085 0.000 0.799 199 A CB -2.301 16.642 19.000 -0.095 0.000 1.011 199 A HN 1.242 nan 8.150 nan 0.000 0.500 200 G N -1.801 106.898 108.800 -0.170 0.000 2.503 200 G HA2 0.749 4.710 3.960 0.001 0.000 0.257 200 G HA3 0.749 4.710 3.960 0.001 0.000 0.257 200 G C 0.015 174.642 174.900 -0.456 0.000 1.214 200 G CA 0.308 45.098 45.100 -0.518 0.000 0.839 200 G HN 2.146 nan 8.290 nan 0.000 0.559 201 A N 0.322 122.699 122.820 -0.738 0.000 2.610 201 A HA 0.699 5.019 4.320 0.001 0.000 0.291 201 A C -2.013 175.230 177.584 -0.568 0.000 1.086 201 A CA -0.843 50.942 52.037 -0.421 0.000 0.677 201 A CB 0.911 19.788 19.000 -0.206 0.000 1.278 201 A HN 0.701 nan 8.150 nan 0.000 0.414 202 W N 1.056 122.343 121.300 -0.022 0.000 2.429 202 W HA 0.570 5.231 4.660 0.001 0.000 0.314 202 W C 0.195 176.718 176.519 0.007 0.000 1.062 202 W CA -0.152 57.207 57.345 0.022 0.000 1.211 202 W CB 1.650 31.151 29.460 0.067 0.000 1.305 202 W HN 0.755 nan 8.180 nan 0.000 0.476 203 Q N 2.261 122.191 119.800 0.217 0.000 2.307 203 Q HA 0.796 5.137 4.340 0.001 0.000 0.262 203 Q C -0.124 175.976 176.000 0.167 0.000 0.961 203 Q CA -0.969 54.918 55.803 0.139 0.000 0.882 203 Q CB 1.744 30.522 28.738 0.066 0.000 1.264 203 Q HN 0.489 nan 8.270 nan 0.000 0.446 204 A N 2.585 125.483 122.820 0.131 0.000 2.507 204 A HA 0.240 4.560 4.320 0.001 0.000 0.235 204 A C 0.294 177.938 177.584 0.101 0.000 1.070 204 A CA -0.090 52.015 52.037 0.112 0.000 0.768 204 A CB 0.488 19.533 19.000 0.075 0.000 1.011 204 A HN 0.816 nan 8.150 nan 0.000 0.502 205 S N 2.257 118.019 115.700 0.104 0.000 2.549 205 S HA 0.432 4.903 4.470 0.001 0.000 0.279 205 S C -1.291 173.335 174.600 0.044 0.000 1.321 205 S CA -1.006 57.247 58.200 0.088 0.000 1.054 205 S CB -0.071 63.191 63.200 0.102 0.000 0.899 205 S HN 0.696 nan 8.310 nan 0.000 0.497 209 Y N 2.106 122.365 120.300 -0.067 0.000 2.429 209 Y HA 0.658 5.208 4.550 0.001 0.000 0.342 209 Y C -0.826 175.012 175.900 -0.103 0.000 1.004 209 Y CA -0.723 57.337 58.100 -0.067 0.000 1.075 209 Y CB 1.164 39.594 38.460 -0.049 0.000 1.214 209 Y HN -0.153 nan 8.280 nan 0.000 0.455 210 R N 3.265 123.181 120.500 -0.975 0.000 2.799 210 R HA 0.361 4.702 4.340 0.001 0.000 0.270 210 R C -0.888 174.945 176.300 -0.779 0.000 1.010 210 R CA -0.877 54.781 56.100 -0.736 0.000 0.916 210 R CB 1.603 31.642 30.300 -0.434 0.000 1.228 210 R HN 1.025 nan 8.270 nan 0.000 0.469 225 Y N 0.934 121.221 120.300 -0.021 0.000 2.467 225 Y HA 0.553 5.103 4.550 0.001 0.000 0.250 225 Y C 0.334 176.271 175.900 0.060 0.000 1.155 225 Y CA -0.129 57.982 58.100 0.017 0.000 1.249 225 Y CB 1.150 39.612 38.460 0.004 0.000 1.146 225 Y HN -0.022 nan 8.280 nan 0.000 0.524 226 S N 1.052 116.853 115.700 0.169 0.000 2.585 226 S HA 0.319 4.789 4.470 0.001 0.000 0.273 226 S C 0.105 174.931 174.600 0.377 0.000 1.339 226 S CA -0.514 57.837 58.200 0.251 0.000 1.028 226 S CB 0.468 63.796 63.200 0.213 0.000 0.906 226 S HN 0.191 nan 8.310 nan 0.000 0.528 227 R N 1.136 121.849 120.500 0.355 0.000 2.407 227 R HA 0.340 4.681 4.340 0.001 0.000 0.303 227 R C -1.033 175.386 176.300 0.198 0.000 0.981 227 R CA -0.485 55.773 56.100 0.264 0.000 0.905 227 R CB 0.487 30.870 30.300 0.139 0.000 1.099 227 R HN 0.643 nan 8.270 nan 0.000 0.459 228 Y N 4.754 124.964 120.300 -0.151 0.000 2.383 228 Y HA 0.404 4.954 4.550 0.001 0.000 0.344 228 Y C -0.040 175.677 175.900 -0.306 0.000 0.986 228 Y CA -0.430 57.305 58.100 -0.608 0.000 1.175 228 Y CB 0.366 38.317 38.460 -0.848 0.000 1.152 228 Y HN 0.585 nan 8.280 nan 0.000 0.511 229 I N 3.485 123.670 120.570 -0.642 0.000 3.294 229 I HA 0.669 4.839 4.170 0.001 0.000 0.311 229 I C -1.434 174.392 176.117 -0.483 0.000 1.111 229 I CA -1.437 59.631 61.300 -0.387 0.000 0.976 229 I CB 1.736 39.619 38.000 -0.194 0.000 1.260 229 I HN 0.306 nan 8.210 nan 0.000 0.474 230 V N 2.048 121.806 119.914 -0.260 0.000 2.465 230 V HA 0.258 4.378 4.120 0.001 0.000 0.279 230 V C -0.557 175.434 176.094 -0.172 0.000 1.045 230 V CA 0.002 62.172 62.300 -0.218 0.000 0.938 230 V CB 1.115 32.861 31.823 -0.129 0.000 0.986 230 V HN 0.812 nan 8.190 nan 0.000 0.467 231 D N 4.967 125.268 120.400 -0.165 0.000 2.365 231 D HA 0.285 4.925 4.640 0.001 0.000 0.237 231 D C 1.145 177.400 176.300 -0.076 0.000 1.190 231 D CA 0.637 54.571 54.000 -0.109 0.000 0.867 231 D CB 1.533 42.276 40.800 -0.096 0.000 1.050 231 D HN 0.687 nan 8.370 nan 0.000 0.491 232 G N 3.359 112.124 108.800 -0.060 0.000 2.440 232 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 232 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 232 G C 1.401 176.281 174.900 -0.034 0.000 1.154 232 G CA 1.007 46.080 45.100 -0.045 0.000 0.767 232 G HN 0.605 nan 8.290 nan 0.000 0.552 233 A N 1.075 123.878 122.820 -0.028 0.000 1.933 233 A HA 0.286 4.606 4.320 0.001 0.000 0.218 233 A C 2.814 180.388 177.584 -0.017 0.000 1.175 233 A CA 2.180 54.206 52.037 -0.018 0.000 0.628 233 A CB -0.721 18.272 19.000 -0.012 0.000 0.814 233 A HN 0.793 nan 8.150 nan 0.000 0.444 234 A N -0.495 122.310 122.820 -0.025 0.000 1.902 234 A HA 0.000 4.321 4.320 0.001 0.000 0.217 234 A C 2.227 179.797 177.584 -0.024 0.000 1.181 234 A CA 1.775 53.799 52.037 -0.021 0.000 0.623 234 A CB -0.927 18.054 19.000 -0.033 0.000 0.818 234 A HN 0.379 nan 8.150 nan 0.000 0.443 235 V N -0.089 119.803 119.914 -0.037 0.000 2.295 235 V HA -0.269 3.851 4.120 0.001 0.000 0.246 235 V C 3.074 179.153 176.094 -0.024 0.000 1.049 235 V CA 2.041 64.317 62.300 -0.039 0.000 1.024 235 V CB -1.312 30.482 31.823 -0.049 0.000 0.648 235 V HN 0.619 nan 8.190 nan 0.000 0.447 236 A N -0.471 122.338 122.820 -0.019 0.000 1.902 236 A HA -0.205 4.115 4.320 0.001 0.000 0.217 236 A C 1.597 179.181 177.584 -0.001 0.000 1.181 236 A CA 1.447 53.478 52.037 -0.010 0.000 0.623 236 A CB -0.402 18.593 19.000 -0.009 0.000 0.818 236 A HN 0.680 nan 8.150 nan 0.000 0.443 240 G N 1.832 110.643 108.800 0.019 0.000 2.421 240 G HA2 -0.103 3.857 3.960 0.001 0.000 0.216 240 G HA3 -0.103 3.857 3.960 0.001 0.000 0.216 240 G C 1.516 176.440 174.900 0.040 0.000 1.171 240 G CA 1.243 46.358 45.100 0.024 0.000 0.775 240 G HN 0.240 nan 8.290 nan 0.000 0.543 241 I N 0.561 121.160 120.570 0.048 0.000 2.264 241 I HA -0.164 4.007 4.170 0.001 0.000 0.248 241 I C 2.647 178.819 176.117 0.092 0.000 1.111 241 I CA 0.821 62.164 61.300 0.073 0.000 1.382 241 I CB -0.174 37.875 38.000 0.081 0.000 1.060 241 I HN 0.166 nan 8.210 nan 0.000 0.418 242 I N 0.489 121.096 120.570 0.062 0.000 2.252 242 I HA -0.263 3.907 4.170 0.001 0.000 0.245 242 I C 2.447 178.612 176.117 0.081 0.000 1.102 242 I CA 1.486 62.820 61.300 0.056 0.000 1.385 242 I CB -0.348 37.665 38.000 0.022 0.000 1.064 242 I HN 0.252 nan 8.210 nan 0.000 0.414 243 E N 0.572 120.807 120.200 0.059 0.000 2.072 243 E HA -0.193 4.158 4.350 0.001 0.000 0.191 243 E C 2.351 178.989 176.600 0.063 0.000 0.985 243 E CA 0.922 57.353 56.400 0.053 0.000 0.801 243 E CB -0.089 29.631 29.700 0.032 0.000 0.750 243 E HN 0.433 nan 8.360 nan 0.000 0.452 244 R N 0.083 120.623 120.500 0.065 0.000 2.081 244 R HA -0.126 4.214 4.340 0.001 0.000 0.235 244 R C 2.545 178.886 176.300 0.068 0.000 1.131 244 R CA 1.159 57.290 56.100 0.053 0.000 0.960 244 R CB -0.433 29.892 30.300 0.042 0.000 0.856 244 R HN 0.315 nan 8.270 nan 0.000 0.436 245 H N 0.937 120.018 119.070 0.019 0.000 2.321 245 H HA -0.114 4.443 4.556 0.001 0.000 0.300 245 H C 1.987 177.327 175.328 0.020 0.000 1.087 245 H CA 1.499 57.561 56.048 0.023 0.000 1.319 245 H CB 0.220 30.006 29.762 0.040 0.000 1.379 245 H HN 0.144 nan 8.280 nan 0.000 0.501 246 Q N 0.578 120.512 119.800 0.223 0.000 2.226 246 Q HA -0.062 4.278 4.340 0.001 0.000 0.204 246 Q C 2.154 178.185 176.000 0.050 0.000 0.975 246 Q CA 1.190 57.081 55.803 0.147 0.000 0.866 246 Q CB -0.141 28.663 28.738 0.110 0.000 0.915 246 Q HN 0.577 nan 8.270 nan 0.000 0.440 247 A N 0.481 123.319 122.820 0.030 0.000 1.874 247 A HA -0.107 4.214 4.320 0.001 0.000 0.214 247 A C 2.047 179.614 177.584 -0.027 0.000 1.189 247 A CA 1.302 53.341 52.037 0.003 0.000 0.615 247 A CB -0.250 18.755 19.000 0.007 0.000 0.830 247 A HN 0.193 nan 8.150 nan 0.000 0.443 248 K N -0.392 119.973 120.400 -0.059 0.000 2.211 248 K HA -0.045 4.275 4.320 0.001 0.000 0.204 248 K C 1.084 177.620 176.600 -0.106 0.000 1.047 248 K CA 0.671 56.901 56.287 -0.094 0.000 0.935 248 K CB -0.484 31.929 32.500 -0.145 0.000 0.728 248 K HN 0.317 nan 8.250 nan 0.000 0.452 249 L N 1.605 122.759 121.223 -0.115 0.000 2.786 249 L HA -0.028 4.312 4.340 0.001 0.000 0.250 249 L C -0.293 176.555 176.870 -0.035 0.000 1.151 249 L CA 0.827 55.620 54.840 -0.079 0.000 0.910 249 L CB -1.595 40.441 42.059 -0.038 0.000 1.082 249 L HN 0.265 nan 8.230 nan 0.000 0.433 250 E N 0.000 120.180 120.200 -0.034 0.000 2.725 250 E HA 0.000 4.351 4.350 0.001 0.000 0.291 250 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 250 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440