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 9aat_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.011 174.600 -0.982 0.000 1.055 3 S CA 0.000 57.687 58.200 -0.855 0.000 1.107 3 S CB 0.000 63.001 63.200 -0.331 0.000 0.593 4 S N -0.342 115.029 115.700 -0.547 0.000 3.561 4 S HA -0.208 4.268 4.470 0.009 0.000 0.318 4 S C 0.491 174.883 174.600 -0.346 0.000 1.181 4 S CA 1.651 59.651 58.200 -0.333 0.000 0.916 4 S CB -2.529 60.519 63.200 -0.253 0.000 0.966 4 S HN 0.673 nan 8.310 nan 0.000 0.550 5 W N -0.036 121.006 121.300 -0.429 0.000 2.388 5 W HA 0.234 4.899 4.660 0.009 0.000 0.294 5 W C 1.841 177.967 176.519 -0.655 0.000 1.212 5 W CA 0.671 57.525 57.345 -0.818 0.000 1.271 5 W CB -0.360 28.169 29.460 -1.553 0.000 1.126 5 W HN 0.675 nan 8.180 nan 0.000 0.535 6 W N -0.063 121.431 121.300 0.322 0.000 3.132 6 W HA 0.154 4.817 4.660 0.006 0.000 0.364 6 W C 2.274 178.827 176.519 0.057 0.000 1.129 6 W CA 0.355 57.789 57.345 0.148 0.000 1.815 6 W CB -0.882 28.625 29.460 0.077 0.000 1.099 6 W HN -0.225 nan 8.180 nan 0.000 0.605 7 S N 1.022 116.881 115.700 0.264 0.000 2.392 7 S HA -0.359 4.117 4.470 0.009 0.000 0.232 7 S C 1.678 176.380 174.600 0.169 0.000 1.041 7 S CA 1.962 60.267 58.200 0.175 0.000 1.026 7 S CB -1.012 62.255 63.200 0.112 0.000 0.845 7 S HN 0.581 nan 8.310 nan 0.000 0.465 8 H N 0.278 119.416 119.070 0.113 0.000 2.539 8 H HA 0.370 4.931 4.556 0.009 0.000 0.267 8 H C 0.109 175.507 175.328 0.116 0.000 0.982 8 H CA -0.062 56.045 56.048 0.098 0.000 1.146 8 H CB -0.878 28.935 29.762 0.086 0.000 1.382 8 H HN 0.306 nan 8.280 nan 0.000 0.577 9 V N 3.269 122.953 119.914 -0.384 0.000 2.427 9 V HA 0.051 4.176 4.120 0.009 0.000 0.268 9 V C 0.382 176.428 176.094 -0.080 0.000 1.046 9 V CA -0.156 61.991 62.300 -0.255 0.000 0.970 9 V CB 1.134 32.849 31.823 -0.180 0.000 1.001 9 V HN 0.271 nan 8.190 nan 0.000 0.476 10 E N 3.099 123.272 120.200 -0.046 0.000 2.250 10 E HA 0.375 4.730 4.350 0.009 0.000 0.269 10 E C -0.092 176.496 176.600 -0.021 0.000 1.018 10 E CA -1.153 55.238 56.400 -0.015 0.000 0.873 10 E CB 1.440 31.143 29.700 0.005 0.000 1.134 10 E HN 0.576 nan 8.360 nan 0.000 0.403 11 M N 1.444 121.037 119.600 -0.013 0.000 2.269 11 M HA 0.152 4.637 4.480 0.009 0.000 0.350 11 M C 0.321 176.612 176.300 -0.015 0.000 1.429 11 M CA 0.306 55.597 55.300 -0.015 0.000 1.063 11 M CB 0.276 32.871 32.600 -0.008 0.000 1.841 11 M HN 0.426 nan 8.290 nan 0.000 0.455 12 G N 5.621 114.408 108.800 -0.022 0.000 2.507 12 G HA2 0.550 4.515 3.960 0.009 0.000 0.271 12 G HA3 0.550 4.515 3.960 0.009 0.000 0.271 12 G C -2.552 172.338 174.900 -0.017 0.000 1.189 12 G CA -1.195 43.892 45.100 -0.022 0.000 0.859 12 G HN 0.619 nan 8.290 nan 0.000 0.542 13 P HA 0.203 nan 4.420 nan 0.000 0.268 13 P C -1.988 175.303 177.300 -0.015 0.000 1.205 13 P CA -0.728 62.364 63.100 -0.013 0.000 0.771 13 P CB 0.145 31.837 31.700 -0.014 0.000 0.858 14 P HA 0.144 nan 4.420 nan 0.000 0.275 14 P C -0.732 176.564 177.300 -0.008 0.000 1.228 14 P CA -0.074 63.021 63.100 -0.007 0.000 0.786 14 P CB 0.617 32.316 31.700 -0.001 0.000 0.927 15 D N 2.660 123.056 120.400 -0.008 0.000 2.277 15 D HA 0.166 4.811 4.640 0.009 0.000 0.249 15 D C -1.720 174.583 176.300 0.004 0.000 1.134 15 D CA -2.308 51.687 54.000 -0.008 0.000 0.863 15 D CB 0.955 41.749 40.800 -0.010 0.000 1.143 15 D HN 0.040 nan 8.370 nan 0.000 0.458 16 P HA -0.076 nan 4.420 nan 0.000 0.213 16 P C 1.577 178.894 177.300 0.028 0.000 1.170 16 P CA 0.616 63.727 63.100 0.019 0.000 0.893 16 P CB 0.162 31.873 31.700 0.018 0.000 0.784 17 I N -0.907 119.680 120.570 0.028 0.000 2.181 17 I HA -0.260 3.916 4.170 0.009 0.000 0.247 17 I C 2.291 178.429 176.117 0.035 0.000 1.081 17 I CA 1.449 62.773 61.300 0.040 0.000 1.340 17 I CB -1.212 36.814 38.000 0.044 0.000 1.036 17 I HN -0.071 nan 8.210 nan 0.000 0.417 18 L N 0.740 121.978 121.223 0.025 0.000 2.046 18 L HA -0.058 4.287 4.340 0.009 0.000 0.208 18 L C 2.360 179.239 176.870 0.016 0.000 1.077 18 L CA 2.311 57.162 54.840 0.019 0.000 0.747 18 L CB -1.493 40.572 42.059 0.011 0.000 0.896 18 L HN 0.217 nan 8.230 nan 0.000 0.432 19 G N -0.506 108.305 108.800 0.019 0.000 2.422 19 G HA2 -0.232 3.734 3.960 0.009 0.000 0.218 19 G HA3 -0.232 3.734 3.960 0.009 0.000 0.218 19 G C 1.637 176.548 174.900 0.019 0.000 1.146 19 G CA 1.455 46.566 45.100 0.018 0.000 0.769 19 G HN 0.542 nan 8.290 nan 0.000 0.547 20 V N -1.046 118.891 119.914 0.037 0.000 2.453 20 V HA -0.091 4.035 4.120 0.009 0.000 0.247 20 V C 2.557 178.638 176.094 -0.022 0.000 1.048 20 V CA 2.725 65.055 62.300 0.050 0.000 1.049 20 V CB -1.137 30.759 31.823 0.122 0.000 0.672 20 V HN 0.240 nan 8.190 nan 0.000 0.457 21 T N 0.759 115.319 114.554 0.010 0.000 2.674 21 T HA -0.205 4.151 4.350 0.009 0.000 0.265 21 T C 1.804 176.545 174.700 0.069 0.000 1.039 21 T CA 2.355 64.480 62.100 0.042 0.000 1.150 21 T CB -0.315 68.572 68.868 0.032 0.000 0.864 21 T HN 0.796 nan 8.240 nan 0.000 0.427 22 E N 1.247 121.451 120.200 0.007 0.000 2.077 22 E HA -0.079 4.276 4.350 0.009 0.000 0.193 22 E C 2.166 178.713 176.600 -0.087 0.000 0.989 22 E CA 1.321 57.707 56.400 -0.022 0.000 0.800 22 E CB -0.393 29.296 29.700 -0.018 0.000 0.746 22 E HN 0.442 nan 8.360 nan 0.000 0.452 23 A N -0.179 122.557 122.820 -0.141 0.000 2.014 23 A HA -0.066 4.259 4.320 0.009 0.000 0.218 23 A C 2.020 179.289 177.584 -0.525 0.000 1.163 23 A CA 1.079 52.976 52.037 -0.233 0.000 0.652 23 A CB -0.805 18.093 19.000 -0.170 0.000 0.808 23 A HN 0.526 nan 8.150 nan 0.000 0.449 24 F N 0.836 120.315 119.950 -0.784 0.000 2.113 24 F HA -0.075 4.457 4.527 0.009 0.000 0.297 24 F C 1.943 177.571 175.800 -0.287 0.000 1.103 24 F CA 2.041 59.550 58.000 -0.818 0.000 1.248 24 F CB -0.265 38.442 39.000 -0.489 0.000 0.999 24 F HN 0.081 nan 8.300 nan 0.000 0.475 25 K N 0.116 120.281 120.400 -0.391 0.000 2.097 25 K HA -0.180 4.145 4.320 0.009 0.000 0.206 25 K C 1.787 178.209 176.600 -0.298 0.000 1.049 25 K CA 1.360 57.434 56.287 -0.356 0.000 0.933 25 K CB -0.275 32.159 32.500 -0.110 0.000 0.717 25 K HN -0.002 nan 8.250 nan 0.000 0.442 26 R N 1.360 121.726 120.500 -0.223 0.000 2.391 26 R HA 0.024 4.370 4.340 0.009 0.000 0.225 26 R C -0.881 175.344 176.300 -0.125 0.000 1.079 26 R CA 0.314 56.329 56.100 -0.141 0.000 1.147 26 R CB -0.537 29.708 30.300 -0.092 0.000 1.103 26 R HN 0.075 nan 8.270 nan 0.000 0.499 27 D N -2.032 118.255 120.400 -0.188 0.000 2.350 27 D HA 0.135 4.781 4.640 0.009 0.000 0.245 27 D C 0.198 176.433 176.300 -0.108 0.000 1.036 27 D CA -0.177 53.770 54.000 -0.088 0.000 0.848 27 D CB 2.054 42.874 40.800 0.033 0.000 1.307 27 D HN 0.183 nan 8.370 nan 0.000 0.469 28 T N 0.318 114.845 114.554 -0.046 0.000 3.040 28 T HA 0.061 4.416 4.350 0.009 0.000 0.252 28 T C 1.016 175.697 174.700 -0.031 0.000 1.064 28 T CA -0.273 61.800 62.100 -0.045 0.000 1.110 28 T CB -0.146 68.704 68.868 -0.030 0.000 0.921 28 T HN 0.397 nan 8.240 nan 0.000 0.480 29 N N 1.585 120.283 118.700 -0.004 0.000 2.359 29 N HA 0.025 4.770 4.740 0.009 0.000 0.261 29 N C 1.042 176.546 175.510 -0.010 0.000 1.267 29 N CA 0.005 53.057 53.050 0.004 0.000 0.864 29 N CB 0.491 39.006 38.487 0.045 0.000 1.063 29 N HN 0.032 nan 8.380 nan 0.000 0.474 30 S N 2.354 118.036 115.700 -0.030 0.000 2.562 30 S HA 0.072 4.548 4.470 0.009 0.000 0.221 30 S C 1.050 175.625 174.600 -0.041 0.000 0.975 30 S CA 0.592 58.772 58.200 -0.033 0.000 0.918 30 S CB 0.074 63.251 63.200 -0.039 0.000 0.772 30 S HN 0.551 nan 8.310 nan 0.000 0.531 31 K N 1.385 121.739 120.400 -0.076 0.000 2.404 31 K HA 0.068 4.394 4.320 0.009 0.000 0.194 31 K C 0.342 176.948 176.600 0.011 0.000 1.023 31 K CA -0.006 56.163 56.287 -0.196 0.000 1.094 31 K CB 0.243 32.469 32.500 -0.457 0.000 0.841 31 K HN 0.451 nan 8.250 nan 0.000 0.523 32 K N 2.010 122.500 120.400 0.150 0.000 2.414 32 K HA 0.077 4.403 4.320 0.009 0.000 0.272 32 K C 0.005 176.892 176.600 0.479 0.000 0.993 32 K CA 0.039 56.538 56.287 0.353 0.000 0.964 32 K CB 0.450 33.172 32.500 0.370 0.000 0.925 32 K HN -0.041 nan 8.250 nan 0.000 0.487 33 M N 0.863 120.767 119.600 0.506 0.000 2.457 33 M HA 0.350 4.836 4.480 0.009 0.000 0.300 33 M C -1.501 174.871 176.300 0.121 0.000 1.141 33 M CA -0.849 54.627 55.300 0.293 0.000 0.901 33 M CB 2.128 34.843 32.600 0.192 0.000 1.687 33 M HN 0.543 nan 8.290 nan 0.000 0.449 34 N N 3.864 122.346 118.700 -0.362 0.000 2.609 34 N HA 0.407 5.153 4.740 0.009 0.000 0.234 34 N C -0.848 174.524 175.510 -0.231 0.000 1.001 34 N CA -0.501 52.176 53.050 -0.622 0.000 0.926 34 N CB 0.667 38.300 38.487 -1.422 0.000 1.130 34 N HN 0.947 nan 8.380 nan 0.000 0.510 35 L N 1.856 123.041 121.223 -0.064 0.000 2.728 35 L HA 0.356 4.701 4.340 0.009 0.000 0.235 35 L C 1.495 178.392 176.870 0.045 0.000 1.197 35 L CA -0.080 54.757 54.840 -0.005 0.000 0.992 35 L CB 0.404 42.475 42.059 0.020 0.000 1.263 35 L HN 0.542 nan 8.230 nan 0.000 0.484 36 G N -0.554 108.256 108.800 0.016 0.000 3.159 36 G HA2 0.042 4.008 3.960 0.009 0.000 0.232 36 G HA3 0.042 4.008 3.960 0.009 0.000 0.232 36 G C 0.416 175.363 174.900 0.077 0.000 1.116 36 G CA -0.024 45.117 45.100 0.068 0.000 0.767 36 G HN 0.068 nan 8.290 nan 0.000 0.547 37 V N 1.988 121.916 119.914 0.022 0.000 2.493 37 V HA 0.435 4.561 4.120 0.009 0.000 0.292 37 V C 1.424 177.588 176.094 0.116 0.000 1.016 37 V CA 0.814 63.124 62.300 0.017 0.000 1.097 37 V CB 1.041 32.825 31.823 -0.065 0.000 0.947 37 V HN 0.138 nan 8.190 nan 0.000 0.479 38 G N 5.115 114.003 108.800 0.146 0.000 3.314 38 G HA2 0.558 4.524 3.960 0.009 0.000 0.238 38 G HA3 0.558 4.524 3.960 0.009 0.000 0.238 38 G C 0.235 175.233 174.900 0.164 0.000 1.184 38 G CA 0.529 45.795 45.100 0.278 0.000 0.806 38 G HN 1.190 nan 8.290 nan 0.000 0.536 39 A N -0.678 122.152 122.820 0.016 0.000 2.527 39 A HA 0.650 4.975 4.320 0.009 0.000 0.293 39 A C -1.344 176.273 177.584 0.054 0.000 1.117 39 A CA -0.889 51.091 52.037 -0.095 0.000 0.723 39 A CB 1.195 19.853 19.000 -0.569 0.000 1.313 39 A HN 0.190 nan 8.150 nan 0.000 0.411 40 Y N 1.363 121.739 120.300 0.126 0.000 2.397 40 Y HA 0.519 5.075 4.550 0.009 0.000 0.335 40 Y C 0.237 176.221 175.900 0.141 0.000 1.213 40 Y CA 0.545 58.784 58.100 0.232 0.000 1.391 40 Y CB 0.541 39.280 38.460 0.466 0.000 1.293 40 Y HN 0.579 nan 8.280 nan 0.000 0.557 41 R N 4.202 124.252 120.500 -0.751 0.000 2.673 41 R HA 0.203 4.549 4.340 0.009 0.000 0.281 41 R C -0.842 174.976 176.300 -0.802 0.000 0.991 41 R CA -0.898 54.896 56.100 -0.509 0.000 0.896 41 R CB 1.302 31.437 30.300 -0.276 0.000 1.201 41 R HN 0.898 nan 8.270 nan 0.000 0.457 42 D N -0.216 119.960 120.400 -0.373 0.000 2.398 42 D HA -0.021 4.624 4.640 0.009 0.000 0.264 42 D C 0.428 176.615 176.300 -0.187 0.000 1.263 42 D CA -0.300 53.548 54.000 -0.253 0.000 1.037 42 D CB 0.474 41.193 40.800 -0.134 0.000 1.101 42 D HN 0.425 nan 8.370 nan 0.000 0.551 43 D N -1.876 118.453 120.400 -0.118 0.000 2.309 43 D HA -0.097 4.549 4.640 0.009 0.000 0.212 43 D C 0.730 176.994 176.300 -0.059 0.000 0.968 43 D CA 0.787 54.739 54.000 -0.080 0.000 0.882 43 D CB 0.039 40.805 40.800 -0.057 0.000 0.918 43 D HN 0.238 nan 8.370 nan 0.000 0.503 44 N N -0.822 117.846 118.700 -0.053 0.000 2.280 44 N HA 0.120 4.865 4.740 0.009 0.000 0.192 44 N C 1.072 176.568 175.510 -0.024 0.000 1.109 44 N CA 0.788 53.822 53.050 -0.028 0.000 0.855 44 N CB 1.200 39.679 38.487 -0.013 0.000 0.974 44 N HN 0.190 nan 8.380 nan 0.000 0.482 45 G N 1.154 109.923 108.800 -0.052 0.000 2.137 45 G HA2 -0.276 3.690 3.960 0.009 0.000 0.237 45 G HA3 -0.276 3.690 3.960 0.009 0.000 0.237 45 G C -0.175 174.706 174.900 -0.031 0.000 1.002 45 G CA 0.005 45.076 45.100 -0.048 0.000 0.702 45 G HN 0.305 nan 8.290 nan 0.000 0.515 46 K N 0.433 120.818 120.400 -0.025 0.000 2.156 46 K HA 0.542 4.868 4.320 0.009 0.000 0.254 46 K C -2.573 174.055 176.600 0.046 0.000 0.950 46 K CA -2.298 53.999 56.287 0.016 0.000 0.849 46 K CB 1.813 34.337 32.500 0.040 0.000 1.100 46 K HN -0.060 nan 8.250 nan 0.000 0.434 47 P HA -0.122 nan 4.420 nan 0.000 0.267 47 P C -1.424 176.034 177.300 0.264 0.000 1.200 47 P CA 0.221 63.395 63.100 0.125 0.000 0.772 47 P CB 0.236 31.985 31.700 0.083 0.000 0.855 48 Y N 3.604 124.025 120.300 0.202 0.000 2.338 48 Y HA 0.403 4.959 4.550 0.010 0.000 0.328 48 Y C -1.165 174.869 175.900 0.225 0.000 0.965 48 Y CA -1.319 56.923 58.100 0.236 0.000 1.208 48 Y CB 0.745 39.438 38.460 0.389 0.000 1.132 48 Y HN 0.016 nan 8.280 nan 0.000 0.469 49 V N 7.579 127.487 119.914 -0.011 0.000 2.432 49 V HA 0.212 4.338 4.120 0.009 0.000 0.275 49 V C 0.072 175.916 176.094 -0.417 0.000 1.043 49 V CA -0.793 61.418 62.300 -0.148 0.000 0.925 49 V CB 0.777 32.590 31.823 -0.016 0.000 0.985 49 V HN 0.587 nan 8.190 nan 0.000 0.466 50 L N 4.390 125.321 121.223 -0.487 0.000 2.483 50 L HA 0.158 4.503 4.340 0.009 0.000 0.275 50 L C 1.461 178.257 176.870 -0.122 0.000 1.220 50 L CA 0.790 55.382 54.840 -0.413 0.000 0.833 50 L CB -0.228 41.709 42.059 -0.204 0.000 1.102 50 L HN 0.585 nan 8.230 nan 0.000 0.490 51 N N 0.200 118.898 118.700 -0.004 0.000 2.188 51 N HA -0.153 4.592 4.740 0.009 0.000 0.184 51 N C 1.743 177.272 175.510 0.031 0.000 1.018 51 N CA 1.531 54.608 53.050 0.045 0.000 0.858 51 N CB -0.138 38.404 38.487 0.091 0.000 0.989 51 N HN 0.886 nan 8.380 nan 0.000 0.426 52 C N -1.025 118.303 119.300 0.046 0.000 2.422 52 C HA 0.078 4.544 4.460 0.009 0.000 0.279 52 C C 2.414 177.398 174.990 -0.010 0.000 1.305 52 C CA -0.184 58.858 59.018 0.041 0.000 1.757 52 C CB -1.161 26.637 27.740 0.096 0.000 1.962 52 C HN 0.123 nan 8.230 nan 0.000 0.499 53 V N 1.538 121.432 119.914 -0.033 0.000 2.358 53 V HA -0.129 3.996 4.120 0.009 0.000 0.246 53 V C 3.094 179.161 176.094 -0.044 0.000 1.047 53 V CA 1.891 64.153 62.300 -0.063 0.000 1.035 53 V CB -0.657 31.115 31.823 -0.085 0.000 0.658 53 V HN 0.451 nan 8.190 nan 0.000 0.452 54 R N 0.460 120.944 120.500 -0.027 0.000 2.096 54 R HA -0.092 4.253 4.340 0.009 0.000 0.235 54 R C 2.208 178.503 176.300 -0.009 0.000 1.127 54 R CA 1.142 57.234 56.100 -0.013 0.000 0.968 54 R CB -0.508 29.794 30.300 0.004 0.000 0.861 54 R HN 0.541 nan 8.270 nan 0.000 0.440 55 K N 0.274 120.671 120.400 -0.005 0.000 2.057 55 K HA 0.010 4.335 4.320 0.009 0.000 0.206 55 K C 2.161 178.753 176.600 -0.015 0.000 1.050 55 K CA 1.221 57.506 56.287 -0.002 0.000 0.935 55 K CB -0.145 32.360 32.500 0.008 0.000 0.715 55 K HN 0.084 nan 8.250 nan 0.000 0.439 56 A N 2.073 124.876 122.820 -0.028 0.000 1.883 56 A HA -0.226 4.100 4.320 0.009 0.000 0.217 56 A C 1.951 179.510 177.584 -0.041 0.000 1.186 56 A CA 1.598 53.610 52.037 -0.042 0.000 0.624 56 A CB -0.457 18.502 19.000 -0.068 0.000 0.822 56 A HN 0.310 nan 8.150 nan 0.000 0.444 57 E N -0.404 119.772 120.200 -0.040 0.000 2.110 57 E HA -0.135 4.221 4.350 0.009 0.000 0.193 57 E C 2.234 178.819 176.600 -0.025 0.000 0.988 57 E CA 0.922 57.300 56.400 -0.036 0.000 0.804 57 E CB -0.268 29.413 29.700 -0.031 0.000 0.745 57 E HN 0.642 nan 8.360 nan 0.000 0.458 58 A N 0.735 123.544 122.820 -0.018 0.000 1.968 58 A HA -0.120 4.205 4.320 0.009 0.000 0.217 58 A C 2.086 179.662 177.584 -0.013 0.000 1.169 58 A CA 1.022 53.052 52.037 -0.012 0.000 0.638 58 A CB -0.283 18.714 19.000 -0.006 0.000 0.812 58 A HN 0.120 nan 8.150 nan 0.000 0.446 59 M N -0.901 118.689 119.600 -0.016 0.000 2.156 59 M HA 0.024 4.510 4.480 0.009 0.000 0.264 59 M C 1.996 178.284 176.300 -0.020 0.000 1.067 59 M CA 1.271 56.562 55.300 -0.016 0.000 1.131 59 M CB -0.381 32.209 32.600 -0.017 0.000 1.368 59 M HN 0.349 nan 8.290 nan 0.000 0.416 60 I N 0.222 120.776 120.570 -0.027 0.000 2.202 60 I HA -0.228 3.948 4.170 0.009 0.000 0.242 60 I C 2.739 178.840 176.117 -0.025 0.000 1.091 60 I CA 1.168 62.450 61.300 -0.030 0.000 1.368 60 I CB -0.515 37.460 38.000 -0.040 0.000 1.058 60 I HN 0.237 nan 8.210 nan 0.000 0.410 61 A N 0.775 123.581 122.820 -0.023 0.000 1.908 61 A HA -0.218 4.107 4.320 0.009 0.000 0.218 61 A C 2.511 180.086 177.584 -0.016 0.000 1.181 61 A CA 2.003 54.028 52.037 -0.019 0.000 0.627 61 A CB -0.934 18.057 19.000 -0.016 0.000 0.818 61 A HN 0.440 nan 8.150 nan 0.000 0.445 62 A N -0.656 122.156 122.820 -0.013 0.000 2.019 62 A HA -0.123 4.203 4.320 0.009 0.000 0.219 62 A C 2.029 179.607 177.584 -0.011 0.000 1.164 62 A CA 1.699 53.730 52.037 -0.011 0.000 0.644 62 A CB -0.338 18.657 19.000 -0.008 0.000 0.805 62 A HN 0.549 nan 8.150 nan 0.000 0.449 63 K N -0.685 119.707 120.400 -0.013 0.000 2.418 63 K HA 0.023 4.348 4.320 0.009 0.000 0.195 63 K C -0.171 176.421 176.600 -0.014 0.000 1.035 63 K CA 0.083 56.362 56.287 -0.013 0.000 1.003 63 K CB 0.087 32.578 32.500 -0.015 0.000 0.793 63 K HN 0.222 nan 8.250 nan 0.000 0.494 67 D N 0.918 121.300 120.400 -0.031 0.000 2.411 67 D HA 0.350 4.995 4.640 0.009 0.000 0.251 67 D C -0.437 175.835 176.300 -0.047 0.000 1.201 67 D CA -0.294 53.683 54.000 -0.039 0.000 0.996 67 D CB 0.815 41.592 40.800 -0.037 0.000 1.101 67 D HN 0.575 nan 8.370 nan 0.000 0.504 68 K N -0.396 119.967 120.400 -0.063 0.000 2.934 68 K HA 0.150 4.476 4.320 0.009 0.000 0.210 68 K C -0.454 176.076 176.600 -0.116 0.000 1.122 68 K CA -0.561 55.681 56.287 -0.075 0.000 1.033 68 K CB 0.686 33.141 32.500 -0.076 0.000 0.779 68 K HN 0.346 nan 8.250 nan 0.000 0.459 69 E N 0.627 120.766 120.200 -0.101 0.000 2.390 69 E HA 0.057 4.412 4.350 0.009 0.000 0.261 69 E C -0.073 176.489 176.600 -0.064 0.000 1.076 69 E CA -0.120 56.198 56.400 -0.136 0.000 0.905 69 E CB 0.385 30.044 29.700 -0.068 0.000 0.984 69 E HN 0.034 nan 8.360 nan 0.000 0.427 70 Y N 0.664 120.964 120.300 0.000 0.000 2.788 70 Y HA -0.078 4.476 4.550 0.006 0.000 0.341 70 Y C 1.072 176.976 175.900 0.006 0.000 1.258 70 Y CA 0.434 58.538 58.100 0.006 0.000 1.503 70 Y CB 0.052 38.518 38.460 0.010 0.000 1.325 70 Y HN 0.250 nan 8.280 nan 0.000 0.614 71 L N 4.742 126.085 121.223 0.201 0.000 2.416 71 L HA 0.384 4.730 4.340 0.009 0.000 0.262 71 L C -1.980 174.949 176.870 0.097 0.000 1.093 71 L CA -2.043 52.862 54.840 0.109 0.000 0.801 71 L CB 0.943 43.048 42.059 0.078 0.000 1.191 71 L HN 0.418 nan 8.230 nan 0.000 0.459 72 P HA 0.084 nan 4.420 nan 0.000 0.270 72 P C 0.887 178.210 177.300 0.039 0.000 1.223 72 P CA -0.074 63.052 63.100 0.044 0.000 0.785 72 P CB 0.627 32.352 31.700 0.041 0.000 0.923 73 I N 1.162 121.737 120.570 0.008 0.000 2.143 73 I HA -0.358 3.818 4.170 0.009 0.000 0.245 73 I C 2.032 178.171 176.117 0.037 0.000 1.068 73 I CA 2.298 63.593 61.300 -0.008 0.000 1.326 73 I CB -0.734 37.241 38.000 -0.041 0.000 1.028 73 I HN 0.381 nan 8.210 nan 0.000 0.412 74 A N 0.190 123.038 122.820 0.047 0.000 2.209 74 A HA 0.354 4.679 4.320 0.009 0.000 0.212 74 A C 1.258 178.913 177.584 0.119 0.000 1.158 74 A CA 0.925 53.010 52.037 0.079 0.000 0.742 74 A CB -0.826 18.207 19.000 0.055 0.000 0.790 74 A HN 0.658 nan 8.150 nan 0.000 0.472 75 G N -1.665 107.200 108.800 0.108 0.000 2.610 75 G HA2 0.073 4.038 3.960 0.009 0.000 0.304 75 G HA3 0.073 4.038 3.960 0.009 0.000 0.304 75 G C -0.507 174.458 174.900 0.109 0.000 1.309 75 G CA -0.362 44.807 45.100 0.115 0.000 0.906 75 G HN 1.050 nan 8.290 nan 0.000 0.521 76 L N 1.410 122.697 121.223 0.106 0.000 2.500 76 L HA 0.588 4.933 4.340 0.009 0.000 0.272 76 L C 2.037 179.001 176.870 0.158 0.000 1.149 76 L CA 1.490 56.392 54.840 0.102 0.000 0.897 76 L CB 0.483 42.575 42.059 0.055 0.000 1.178 76 L HN 1.714 nan 8.230 nan 0.000 0.473 77 A N 3.481 126.364 122.820 0.105 0.000 1.940 77 A HA -0.179 4.146 4.320 0.009 0.000 0.219 77 A C 1.757 179.399 177.584 0.096 0.000 1.176 77 A CA 1.816 53.909 52.037 0.093 0.000 0.631 77 A CB -0.489 18.546 19.000 0.059 0.000 0.814 77 A HN 0.843 nan 8.150 nan 0.000 0.446 78 D N -1.394 119.061 120.400 0.091 0.000 2.178 78 D HA -0.109 4.537 4.640 0.009 0.000 0.201 78 D C 1.538 177.887 176.300 0.082 0.000 0.980 78 D CA 1.131 55.175 54.000 0.074 0.000 0.842 78 D CB -0.340 40.493 40.800 0.056 0.000 0.948 78 D HN 0.535 nan 8.370 nan 0.000 0.472 79 F N 1.548 121.480 119.950 -0.031 0.000 2.098 79 F HA -0.186 4.347 4.527 0.010 0.000 0.294 79 F C 2.522 178.312 175.800 -0.016 0.000 1.107 79 F CA 2.106 60.066 58.000 -0.066 0.000 1.234 79 F CB -0.717 38.224 39.000 -0.099 0.000 1.002 79 F HN -0.029 nan 8.300 nan 0.000 0.472 80 T N -0.951 113.572 114.554 -0.053 0.000 2.746 80 T HA -0.231 4.124 4.350 0.009 0.000 0.267 80 T C 2.285 176.948 174.700 -0.060 0.000 1.039 80 T CA 1.496 63.538 62.100 -0.097 0.000 1.142 80 T CB -0.720 68.211 68.868 0.105 0.000 0.866 80 T HN 0.361 nan 8.240 nan 0.000 0.444 81 R N 1.234 121.757 120.500 0.037 0.000 2.066 81 R HA 0.079 4.425 4.340 0.009 0.000 0.232 81 R C 2.825 179.147 176.300 0.035 0.000 1.131 81 R CA 1.368 57.557 56.100 0.149 0.000 0.955 81 R CB -0.823 29.579 30.300 0.169 0.000 0.851 81 R HN 0.516 nan 8.270 nan 0.000 0.432 82 A N -0.097 122.680 122.820 -0.072 0.000 1.933 82 A HA -0.158 4.168 4.320 0.009 0.000 0.218 82 A C 2.203 179.656 177.584 -0.218 0.000 1.175 82 A CA 1.891 53.846 52.037 -0.137 0.000 0.628 82 A CB -0.657 18.262 19.000 -0.135 0.000 0.814 82 A HN 0.429 nan 8.150 nan 0.000 0.444 83 S N -0.667 114.840 115.700 -0.321 0.000 2.356 83 S HA -0.039 4.437 4.470 0.009 0.000 0.223 83 S C 2.243 176.704 174.600 -0.231 0.000 1.032 83 S CA 1.482 59.506 58.200 -0.292 0.000 1.005 83 S CB -0.449 62.403 63.200 -0.579 0.000 0.867 83 S HN 0.798 nan 8.310 nan 0.000 0.449 84 A N 1.137 123.816 122.820 -0.236 0.000 1.902 84 A HA -0.152 4.174 4.320 0.009 0.000 0.217 84 A C 2.055 179.348 177.584 -0.485 0.000 1.181 84 A CA 1.885 53.724 52.037 -0.331 0.000 0.623 84 A CB -0.867 17.896 19.000 -0.396 0.000 0.818 84 A HN 0.738 nan 8.150 nan 0.000 0.443 85 E N -0.469 119.359 120.200 -0.621 0.000 2.077 85 E HA -0.222 4.134 4.350 0.009 0.000 0.193 85 E C 1.943 178.232 176.600 -0.518 0.000 0.989 85 E CA 1.492 57.309 56.400 -0.971 0.000 0.800 85 E CB -0.234 28.902 29.700 -0.940 0.000 0.746 85 E HN 0.438 nan 8.360 nan 0.000 0.452 86 L N 1.064 122.106 121.223 -0.302 0.000 2.012 86 L HA -0.152 4.194 4.340 0.009 0.000 0.210 86 L C 2.307 179.076 176.870 -0.169 0.000 1.073 86 L CA 2.453 57.203 54.840 -0.148 0.000 0.748 86 L CB -0.877 41.163 42.059 -0.032 0.000 0.891 86 L HN 0.192 nan 8.230 nan 0.000 0.431 87 A N -0.560 122.133 122.820 -0.212 0.000 1.841 87 A HA -0.117 4.209 4.320 0.009 0.000 0.214 87 A C 2.223 179.661 177.584 -0.245 0.000 1.195 87 A CA 1.991 53.898 52.037 -0.215 0.000 0.611 87 A CB -0.932 17.939 19.000 -0.216 0.000 0.835 87 A HN 0.493 nan 8.150 nan 0.000 0.443 88 L N -1.337 119.710 121.223 -0.293 0.000 2.179 88 L HA 0.238 4.583 4.340 0.009 0.000 0.208 88 L C 1.215 177.941 176.870 -0.240 0.000 1.096 88 L CA 0.508 55.189 54.840 -0.265 0.000 0.779 88 L CB -0.914 40.987 42.059 -0.263 0.000 0.922 88 L HN 0.668 nan 8.230 nan 0.000 0.443 89 G N 0.364 108.985 108.800 -0.298 0.000 2.907 89 G HA2 -0.158 3.808 3.960 0.009 0.000 0.686 89 G HA3 -0.158 3.808 3.960 0.009 0.000 0.686 89 G C 0.297 175.027 174.900 -0.283 0.000 1.115 89 G CA -0.262 44.694 45.100 -0.239 0.000 0.760 89 G HN 0.280 nan 8.290 nan 0.000 0.620 90 E N 1.138 121.178 120.200 -0.266 0.000 2.108 90 E HA -0.238 4.118 4.350 0.009 0.000 0.203 90 E C 1.584 178.206 176.600 0.036 0.000 1.022 90 E CA 1.647 57.941 56.400 -0.177 0.000 0.823 90 E CB -0.087 29.557 29.700 -0.093 0.000 0.744 90 E HN 0.595 nan 8.360 nan 0.000 0.456 91 N N 0.875 119.583 118.700 0.013 0.000 2.268 91 N HA 0.008 4.754 4.740 0.009 0.000 0.204 91 N C 0.116 175.652 175.510 0.043 0.000 1.124 91 N CA 0.047 53.125 53.050 0.047 0.000 0.838 91 N CB 0.682 39.182 38.487 0.022 0.000 0.994 91 N HN -0.084 nan 8.380 nan 0.000 0.489 92 S N 1.193 116.918 115.700 0.043 0.000 2.562 92 S HA -0.034 4.442 4.470 0.009 0.000 0.281 92 S C 1.375 176.019 174.600 0.074 0.000 1.333 92 S CA -0.381 57.834 58.200 0.024 0.000 1.052 92 S CB 1.371 64.571 63.200 -0.000 0.000 0.884 92 S HN 0.246 nan 8.310 nan 0.000 0.506 93 E N 4.001 124.219 120.200 0.031 0.000 2.152 93 E HA -0.091 4.264 4.350 0.009 0.000 0.192 93 E C 1.884 178.508 176.600 0.041 0.000 0.983 93 E CA 1.282 57.698 56.400 0.027 0.000 0.818 93 E CB -0.471 29.230 29.700 0.001 0.000 0.758 93 E HN 0.753 nan 8.360 nan 0.000 0.467 94 A N 0.529 123.377 122.820 0.046 0.000 1.933 94 A HA -0.133 4.193 4.320 0.009 0.000 0.218 94 A C 2.025 179.702 177.584 0.154 0.000 1.175 94 A CA 1.219 53.300 52.037 0.073 0.000 0.628 94 A CB -0.796 18.223 19.000 0.032 0.000 0.814 94 A HN 0.407 nan 8.150 nan 0.000 0.444 95 F N 0.897 120.819 119.950 -0.046 0.000 2.053 95 F HA -0.059 4.474 4.527 0.009 0.000 0.292 95 F C 2.157 177.999 175.800 0.070 0.000 1.125 95 F CA 1.850 59.801 58.000 -0.081 0.000 1.193 95 F CB -0.148 38.735 39.000 -0.194 0.000 0.996 95 F HN 0.011 nan 8.300 nan 0.000 0.470 96 K N 0.508 120.880 120.400 -0.046 0.000 2.113 96 K HA -0.162 4.164 4.320 0.009 0.000 0.208 96 K C 2.134 178.668 176.600 -0.110 0.000 1.047 96 K CA 1.627 57.844 56.287 -0.117 0.000 0.928 96 K CB -1.373 31.129 32.500 0.003 0.000 0.716 96 K HN 0.480 nan 8.250 nan 0.000 0.446 97 S N -0.359 115.312 115.700 -0.048 0.000 2.522 97 S HA 0.094 4.569 4.470 0.009 0.000 0.227 97 S C 1.402 175.963 174.600 -0.065 0.000 0.986 97 S CA 0.593 58.767 58.200 -0.044 0.000 0.929 97 S CB -0.176 63.013 63.200 -0.018 0.000 0.769 97 S HN 0.441 nan 8.310 nan 0.000 0.529 98 G N 2.934 111.701 108.800 -0.056 0.000 2.198 98 G HA2 -0.329 3.636 3.960 0.009 0.000 0.260 98 G HA3 -0.329 3.636 3.960 0.009 0.000 0.260 98 G C 0.400 175.192 174.900 -0.180 0.000 1.025 98 G CA 0.249 45.261 45.100 -0.146 0.000 0.769 98 G HN 0.833 nan 8.290 nan 0.000 0.507 99 R N -0.705 119.781 120.500 -0.023 0.000 3.081 99 R HA 0.465 4.810 4.340 0.009 0.000 0.280 99 R C 0.216 176.529 176.300 0.022 0.000 1.372 99 R CA -0.040 56.041 56.100 -0.031 0.000 1.242 99 R CB -0.277 30.021 30.300 -0.002 0.000 1.316 99 R HN 0.889 nan 8.270 nan 0.000 0.585 100 Y N -2.886 117.372 120.300 -0.070 0.000 2.581 100 Y HA 0.683 5.238 4.550 0.009 0.000 0.345 100 Y C -1.616 174.231 175.900 -0.088 0.000 1.036 100 Y CA -1.662 56.392 58.100 -0.076 0.000 1.042 100 Y CB 1.590 40.022 38.460 -0.047 0.000 1.289 100 Y HN -0.166 nan 8.280 nan 0.000 0.471 101 V N 1.967 121.812 119.914 -0.115 0.000 2.623 101 V HA 0.731 4.856 4.120 0.009 0.000 0.304 101 V C -1.460 174.628 176.094 -0.010 0.000 1.054 101 V CA -0.098 62.097 62.300 -0.175 0.000 0.882 101 V CB 1.864 33.577 31.823 -0.184 0.000 1.002 101 V HN 1.037 nan 8.190 nan 0.000 0.424 102 T N 6.460 121.054 114.554 0.067 0.000 2.841 102 T HA 0.626 4.981 4.350 0.009 0.000 0.285 102 T C -0.607 174.143 174.700 0.084 0.000 0.991 102 T CA -0.342 61.806 62.100 0.080 0.000 0.966 102 T CB 1.407 70.365 68.868 0.150 0.000 0.962 102 T HN 1.197 nan 8.240 nan 0.000 0.438 103 V N 1.933 121.917 119.914 0.115 0.000 2.604 103 V HA 0.625 4.751 4.120 0.009 0.000 0.305 103 V C -0.109 176.131 176.094 0.244 0.000 1.043 103 V CA -1.160 61.238 62.300 0.164 0.000 0.888 103 V CB 1.714 33.628 31.823 0.153 0.000 0.995 103 V HN 0.915 nan 8.190 nan 0.000 0.429 104 Q N 2.425 122.392 119.800 0.278 0.000 2.337 104 Q HA 0.549 4.895 4.340 0.009 0.000 0.270 104 Q C 0.177 176.344 176.000 0.278 0.000 1.002 104 Q CA 0.624 56.639 55.803 0.354 0.000 0.888 104 Q CB 0.992 29.894 28.738 0.274 0.000 1.222 104 Q HN 1.218 nan 8.270 nan 0.000 0.400 105 G N 2.801 111.754 108.800 0.256 0.000 2.714 105 G HA2 0.507 4.473 3.960 0.009 0.000 0.292 105 G HA3 0.507 4.473 3.960 0.009 0.000 0.292 105 G C -0.881 174.051 174.900 0.054 0.000 1.308 105 G CA -0.960 44.253 45.100 0.189 0.000 0.964 105 G HN 0.732 nan 8.290 nan 0.000 0.484 106 I N 2.111 122.648 120.570 -0.054 0.000 2.243 106 I HA 0.224 4.400 4.170 0.009 0.000 0.297 106 I C 0.962 177.060 176.117 -0.031 0.000 1.161 106 I CA 0.391 61.617 61.300 -0.124 0.000 1.298 106 I CB -0.296 37.546 38.000 -0.263 0.000 1.475 106 I HN 0.598 nan 8.210 nan 0.000 0.561 107 S N 3.604 119.309 115.700 0.008 0.000 3.443 107 S HA -0.210 4.266 4.470 0.009 0.000 0.635 107 S C 1.528 176.161 174.600 0.054 0.000 2.555 107 S CA 0.729 58.950 58.200 0.034 0.000 2.778 107 S CB -0.958 62.242 63.200 -0.001 0.000 0.331 107 S HN 0.871 nan 8.310 nan 0.000 1.765 108 G N -0.143 108.664 108.800 0.012 0.000 2.418 108 G HA2 -0.106 3.859 3.960 0.009 0.000 0.217 108 G HA3 -0.106 3.859 3.960 0.009 0.000 0.217 108 G C 1.403 176.344 174.900 0.068 0.000 1.158 108 G CA 1.768 46.873 45.100 0.007 0.000 0.771 108 G HN 0.851 nan 8.290 nan 0.000 0.545 109 T N 1.052 115.658 114.554 0.086 0.000 2.708 109 T HA -0.050 4.306 4.350 0.009 0.000 0.266 109 T C 2.507 177.247 174.700 0.066 0.000 1.037 109 T CA 1.467 63.650 62.100 0.139 0.000 1.146 109 T CB -0.670 68.304 68.868 0.177 0.000 0.865 109 T HN 0.345 nan 8.240 nan 0.000 0.435 110 G N 1.003 109.827 108.800 0.040 0.000 2.432 110 G HA2 -0.180 3.786 3.960 0.009 0.000 0.219 110 G HA3 -0.180 3.786 3.960 0.009 0.000 0.219 110 G C 1.867 176.805 174.900 0.063 0.000 1.135 110 G CA 1.056 46.171 45.100 0.024 0.000 0.767 110 G HN 0.501 nan 8.290 nan 0.000 0.550 111 S N 0.448 116.209 115.700 0.102 0.000 2.355 111 S HA 0.000 4.476 4.470 0.009 0.000 0.222 111 S C 2.281 176.941 174.600 0.099 0.000 1.031 111 S CA 0.741 59.041 58.200 0.166 0.000 0.993 111 S CB -0.252 63.106 63.200 0.264 0.000 0.859 111 S HN 0.302 nan 8.310 nan 0.000 0.453 112 L N 0.866 122.159 121.223 0.116 0.000 2.046 112 L HA -0.113 4.232 4.340 0.009 0.000 0.208 112 L C 2.721 179.530 176.870 -0.102 0.000 1.077 112 L CA 1.203 56.091 54.840 0.079 0.000 0.747 112 L CB -0.337 41.741 42.059 0.031 0.000 0.896 112 L HN 0.181 nan 8.230 nan 0.000 0.432 113 R N -0.002 120.431 120.500 -0.111 0.000 2.066 113 R HA -0.115 4.230 4.340 0.009 0.000 0.232 113 R C 2.091 178.329 176.300 -0.103 0.000 1.131 113 R CA 1.640 57.662 56.100 -0.129 0.000 0.955 113 R CB -0.924 29.331 30.300 -0.076 0.000 0.851 113 R HN 0.079 nan 8.270 nan 0.000 0.432 114 V N 0.253 120.109 119.914 -0.097 0.000 2.332 114 V HA -0.186 3.940 4.120 0.009 0.000 0.248 114 V C 2.220 178.122 176.094 -0.320 0.000 1.055 114 V CA 2.195 64.423 62.300 -0.119 0.000 1.038 114 V CB -1.063 30.718 31.823 -0.070 0.000 0.651 114 V HN 0.670 nan 8.190 nan 0.000 0.450 115 G N -0.736 107.635 108.800 -0.714 0.000 2.421 115 G HA2 -0.197 3.769 3.960 0.009 0.000 0.216 115 G HA3 -0.197 3.769 3.960 0.009 0.000 0.216 115 G C 1.775 176.634 174.900 -0.068 0.000 1.171 115 G CA 1.000 45.474 45.100 -1.043 0.000 0.775 115 G HN 0.614 nan 8.290 nan 0.000 0.543 116 A N 1.226 124.085 122.820 0.064 0.000 1.902 116 A HA -0.080 4.246 4.320 0.009 0.000 0.217 116 A C 2.268 179.939 177.584 0.146 0.000 1.181 116 A CA 2.007 54.153 52.037 0.181 0.000 0.623 116 A CB -0.470 18.448 19.000 -0.137 0.000 0.818 116 A HN 0.355 nan 8.150 nan 0.000 0.443 117 N N -1.092 117.650 118.700 0.071 0.000 2.188 117 N HA -0.098 4.647 4.740 0.009 0.000 0.184 117 N C 1.319 176.915 175.510 0.143 0.000 1.018 117 N CA 1.354 54.451 53.050 0.078 0.000 0.858 117 N CB -0.544 37.974 38.487 0.053 0.000 0.989 117 N HN 0.539 nan 8.380 nan 0.000 0.426 118 F N 1.270 121.260 119.950 0.066 0.000 2.134 118 F HA -0.008 4.524 4.527 0.009 0.000 0.299 118 F C 1.785 177.754 175.800 0.282 0.000 1.097 118 F CA 1.107 59.234 58.000 0.211 0.000 1.264 118 F CB -0.188 38.924 39.000 0.186 0.000 1.001 118 F HN -0.047 nan 8.300 nan 0.000 0.479 119 L N -0.023 121.337 121.223 0.229 0.000 2.093 119 L HA -0.184 4.162 4.340 0.009 0.000 0.208 119 L C 2.625 179.577 176.870 0.137 0.000 1.085 119 L CA 1.221 56.180 54.840 0.199 0.000 0.755 119 L CB -0.984 41.215 42.059 0.234 0.000 0.904 119 L HN 0.245 nan 8.230 nan 0.000 0.435 120 Q N 1.106 120.963 119.800 0.096 0.000 2.084 120 Q HA -0.251 4.094 4.340 0.009 0.000 0.202 120 Q C 2.270 178.215 176.000 -0.092 0.000 0.978 120 Q CA 1.774 57.599 55.803 0.037 0.000 0.844 120 Q CB -0.027 28.733 28.738 0.037 0.000 0.898 120 Q HN 0.440 nan 8.270 nan 0.000 0.426 121 R N -1.384 118.989 120.500 -0.212 0.000 2.062 121 R HA -0.057 4.289 4.340 0.009 0.000 0.226 121 R C 1.628 177.452 176.300 -0.794 0.000 1.125 121 R CA 1.422 57.195 56.100 -0.545 0.000 0.966 121 R CB -0.018 29.855 30.300 -0.713 0.000 0.861 121 R HN 0.216 nan 8.270 nan 0.000 0.433 122 F N -1.612 118.161 119.950 -0.295 0.000 2.717 122 F HA 0.212 4.744 4.527 0.009 0.000 0.297 122 F C 0.321 176.021 175.800 -0.167 0.000 1.113 122 F CA -0.514 57.302 58.000 -0.307 0.000 1.319 122 F CB 0.274 38.928 39.000 -0.576 0.000 1.097 122 F HN -0.117 nan 8.300 nan 0.000 0.595 123 F N 3.788 123.695 119.950 -0.071 0.000 2.605 123 F HA 0.182 4.714 4.527 0.009 0.000 0.352 123 F C 1.695 177.413 175.800 -0.136 0.000 1.236 123 F CA -1.019 56.997 58.000 0.025 0.000 1.267 123 F CB -0.265 38.828 39.000 0.155 0.000 1.632 123 F HN -0.009 nan 8.300 nan 0.000 0.639 124 K N 1.078 121.070 120.400 -0.678 0.000 2.283 124 K HA -0.174 4.152 4.320 0.009 0.000 0.202 124 K C 1.268 177.429 176.600 -0.732 0.000 1.048 124 K CA 1.456 57.332 56.287 -0.685 0.000 0.948 124 K CB -0.545 31.542 32.500 -0.688 0.000 0.742 124 K HN 0.418 nan 8.250 nan 0.000 0.458 125 F N 1.335 120.968 119.950 -0.529 0.000 2.269 125 F HA -0.007 4.526 4.527 0.009 0.000 0.301 125 F C 1.440 177.167 175.800 -0.122 0.000 1.082 125 F CA 0.357 58.122 58.000 -0.393 0.000 1.360 125 F CB -0.235 38.438 39.000 -0.546 0.000 1.041 125 F HN 0.128 nan 8.300 nan 0.000 0.512 134 Y N 4.909 125.170 120.300 -0.065 0.000 2.367 134 Y HA 0.690 5.246 4.550 0.009 0.000 0.342 134 Y C 0.316 176.268 175.900 0.086 0.000 0.979 134 Y CA -0.329 57.812 58.100 0.069 0.000 1.161 134 Y CB 1.346 39.921 38.460 0.191 0.000 1.155 134 Y HN 0.470 nan 8.280 nan 0.000 0.503 135 L N 6.521 127.771 121.223 0.044 0.000 2.334 135 L HA 0.561 4.907 4.340 0.009 0.000 0.272 135 L C -2.217 174.396 176.870 -0.428 0.000 1.020 135 L CA -2.364 52.423 54.840 -0.088 0.000 0.812 135 L CB 1.814 43.821 42.059 -0.086 0.000 1.264 135 L HN 0.367 nan 8.230 nan 0.000 0.439 136 P HA 0.115 nan 4.420 nan 0.000 0.274 136 P C -1.509 175.569 177.300 -0.370 0.000 1.237 136 P CA -0.431 62.094 63.100 -0.957 0.000 0.793 136 P CB 0.619 31.873 31.700 -0.744 0.000 0.977 137 K N 2.627 122.894 120.400 -0.223 0.000 2.389 137 K HA 0.409 4.735 4.320 0.009 0.000 0.261 137 K C -2.186 174.459 176.600 0.074 0.000 1.014 137 K CA -1.646 54.621 56.287 -0.033 0.000 0.920 137 K CB 1.439 33.947 32.500 0.012 0.000 1.149 137 K HN 0.413 nan 8.250 nan 0.000 0.444 138 P HA 0.292 nan 4.420 nan 0.000 0.289 138 P C -0.614 176.713 177.300 0.046 0.000 1.300 138 P CA -0.642 62.473 63.100 0.025 0.000 0.828 138 P CB 1.641 33.344 31.700 0.005 0.000 1.235 139 S N -1.815 113.917 115.700 0.052 0.000 2.697 139 S HA 0.479 4.955 4.470 0.009 0.000 0.289 139 S C -1.614 173.081 174.600 0.158 0.000 1.149 139 S CA -0.631 57.653 58.200 0.141 0.000 0.850 139 S CB 0.225 63.628 63.200 0.339 0.000 1.151 139 S HN 0.451 nan 8.310 nan 0.000 0.491 140 W N 2.729 124.034 121.300 0.008 0.000 2.295 140 W HA 0.343 5.008 4.660 0.009 0.000 0.335 140 W C 1.295 177.729 176.519 -0.143 0.000 1.351 140 W CA 0.231 57.467 57.345 -0.183 0.000 1.273 140 W CB -0.215 29.012 29.460 -0.388 0.000 1.214 140 W HN 0.821 nan 8.180 nan 0.000 0.563 141 G N 3.885 112.481 108.800 -0.340 0.000 2.505 141 G HA2 -0.438 3.528 3.960 0.009 0.000 0.220 141 G HA3 -0.438 3.528 3.960 0.009 0.000 0.220 141 G C 1.424 175.976 174.900 -0.580 0.000 1.145 141 G CA 1.380 46.253 45.100 -0.378 0.000 0.761 141 G HN 0.601 nan 8.290 nan 0.000 0.571 142 N N 0.171 118.143 118.700 -1.213 0.000 2.289 142 N HA -0.064 4.681 4.740 0.009 0.000 0.184 142 N C 1.814 176.928 175.510 -0.659 0.000 1.016 142 N CA 0.937 53.294 53.050 -1.156 0.000 0.872 142 N CB -0.441 37.012 38.487 -1.724 0.000 0.973 142 N HN 0.649 nan 8.380 nan 0.000 0.433 143 H N -1.403 117.406 119.070 -0.436 0.000 2.390 143 H HA -0.118 4.443 4.556 0.009 0.000 0.298 143 H C 1.639 177.006 175.328 0.065 0.000 1.106 143 H CA 1.800 57.836 56.048 -0.021 0.000 1.297 143 H CB 0.025 29.893 29.762 0.176 0.000 1.375 143 H HN 0.214 nan 8.280 nan 0.000 0.509 144 T N 1.010 115.614 114.554 0.083 0.000 2.614 144 T HA -0.109 4.246 4.350 0.009 0.000 0.263 144 T C -0.668 174.055 174.700 0.039 0.000 1.055 144 T CA 1.649 63.791 62.100 0.069 0.000 1.162 144 T CB -0.999 67.873 68.868 0.006 0.000 0.863 144 T HN 0.376 nan 8.240 nan 0.000 0.414 145 P HA 0.050 nan 4.420 nan 0.000 0.218 145 P C 1.519 178.774 177.300 -0.076 0.000 1.149 145 P CA 0.869 63.929 63.100 -0.065 0.000 0.817 145 P CB -0.292 31.342 31.700 -0.111 0.000 0.785 146 I N -1.559 118.933 120.570 -0.130 0.000 2.099 146 I HA -0.280 3.895 4.170 0.009 0.000 0.239 146 I C 2.264 178.233 176.117 -0.245 0.000 1.066 146 I CA 1.805 62.959 61.300 -0.243 0.000 1.324 146 I CB -0.744 37.018 38.000 -0.397 0.000 1.037 146 I HN -0.151 nan 8.210 nan 0.000 0.401 147 F N 0.319 120.265 119.950 -0.007 0.000 2.206 147 F HA -0.102 4.431 4.527 0.010 0.000 0.298 147 F C 2.713 178.512 175.800 -0.002 0.000 1.090 147 F CA 1.162 59.164 58.000 0.004 0.000 1.323 147 F CB -0.586 38.412 39.000 -0.003 0.000 1.028 147 F HN -0.078 nan 8.300 nan 0.000 0.492 148 R N 0.608 121.198 120.500 0.150 0.000 2.073 148 R HA -0.164 4.181 4.340 0.009 0.000 0.234 148 R C 1.649 177.974 176.300 0.041 0.000 1.134 148 R CA 2.033 58.178 56.100 0.076 0.000 0.952 148 R CB -0.427 29.898 30.300 0.042 0.000 0.850 148 R HN 0.125 nan 8.270 nan 0.000 0.433 149 D N 0.123 120.530 120.400 0.012 0.000 2.178 149 D HA -0.091 4.555 4.640 0.009 0.000 0.201 149 D C 1.498 177.798 176.300 0.001 0.000 0.980 149 D CA 1.314 55.310 54.000 -0.006 0.000 0.842 149 D CB -0.069 40.712 40.800 -0.031 0.000 0.948 149 D HN 0.385 nan 8.370 nan 0.000 0.472 150 A N -0.476 122.351 122.820 0.011 0.000 2.119 150 A HA 0.335 4.661 4.320 0.009 0.000 0.217 150 A C 1.795 179.407 177.584 0.046 0.000 1.153 150 A CA 1.395 53.447 52.037 0.025 0.000 0.692 150 A CB -0.121 18.897 19.000 0.029 0.000 0.799 150 A HN 0.283 nan 8.150 nan 0.000 0.458 151 G N -1.983 106.849 108.800 0.054 0.000 2.138 151 G HA2 -0.145 3.821 3.960 0.009 0.000 0.193 151 G HA3 -0.145 3.821 3.960 0.009 0.000 0.193 151 G C 0.019 174.958 174.900 0.066 0.000 0.998 151 G CA 0.164 45.291 45.100 0.046 0.000 0.668 151 G HN 0.396 nan 8.290 nan 0.000 0.516 155 L N 1.898 123.065 121.223 -0.094 0.000 2.357 155 L HA 0.574 4.919 4.340 0.009 0.000 0.273 155 L C 0.406 177.132 176.870 -0.240 0.000 1.080 155 L CA 0.065 54.812 54.840 -0.155 0.000 0.803 155 L CB 1.070 43.084 42.059 -0.075 0.000 1.174 155 L HN 0.592 nan 8.230 nan 0.000 0.443 156 Q N 1.312 120.882 119.800 -0.383 0.000 2.687 156 Q HA 0.875 5.221 4.340 0.009 0.000 0.305 156 Q C -1.318 174.531 176.000 -0.251 0.000 1.006 156 Q CA -0.885 54.621 55.803 -0.496 0.000 0.763 156 Q CB 2.668 30.614 28.738 -1.321 0.000 1.506 156 Q HN 0.665 nan 8.270 nan 0.000 0.459 157 A N 0.380 123.191 122.820 -0.016 0.000 2.587 157 A HA 0.795 5.121 4.320 0.009 0.000 0.293 157 A C -1.953 175.813 177.584 0.304 0.000 1.087 157 A CA -0.649 51.442 52.037 0.090 0.000 0.692 157 A CB 1.359 20.359 19.000 -0.001 0.000 1.291 157 A HN 0.651 nan 8.150 nan 0.000 0.407 158 Y N -0.772 119.647 120.300 0.199 0.000 2.499 158 Y HA 0.811 5.366 4.550 0.009 0.000 0.347 158 Y C 0.026 176.007 175.900 0.135 0.000 0.987 158 Y CA -1.201 56.991 58.100 0.155 0.000 1.044 158 Y CB 1.107 39.638 38.460 0.117 0.000 1.245 158 Y HN 0.697 nan 8.280 nan 0.000 0.461 159 R N 1.715 122.346 120.500 0.218 0.000 2.623 159 R HA 0.109 4.455 4.340 0.009 0.000 0.271 159 R C -0.871 175.564 176.300 0.223 0.000 1.043 159 R CA 0.510 56.693 56.100 0.139 0.000 1.083 159 R CB 0.304 30.654 30.300 0.085 0.000 0.974 159 R HN 0.957 nan 8.270 nan 0.000 0.436 160 Y N 1.870 122.163 120.300 -0.011 0.000 3.260 160 Y HA 0.103 4.659 4.550 0.010 0.000 0.202 160 Y C -0.823 175.064 175.900 -0.021 0.000 0.962 160 Y CA -0.254 57.831 58.100 -0.024 0.000 1.582 160 Y CB 0.268 38.639 38.460 -0.148 0.000 1.478 160 Y HN 0.551 nan 8.280 nan 0.000 0.384 161 Y N 2.929 123.202 120.300 -0.045 0.000 2.313 161 Y HA 0.400 4.956 4.550 0.010 0.000 0.332 161 Y C -0.802 175.062 175.900 -0.060 0.000 1.071 161 Y CA -0.886 57.150 58.100 -0.108 0.000 1.169 161 Y CB 0.754 39.181 38.460 -0.055 0.000 1.192 161 Y HN 0.120 nan 8.280 nan 0.000 0.487 162 D N 8.179 128.179 120.400 -0.667 0.000 2.427 162 D HA 0.291 4.936 4.640 0.009 0.000 0.226 162 D C -2.176 173.639 176.300 -0.808 0.000 1.076 162 D CA -2.531 51.153 54.000 -0.527 0.000 0.849 162 D CB 1.964 42.561 40.800 -0.337 0.000 1.052 162 D HN 0.353 nan 8.370 nan 0.000 0.515 163 P HA -0.096 nan 4.420 nan 0.000 0.223 163 P C 1.168 178.342 177.300 -0.211 0.000 1.151 163 P CA 1.020 63.964 63.100 -0.260 0.000 0.787 163 P CB 0.157 31.864 31.700 0.011 0.000 0.788 164 K N -0.083 120.194 120.400 -0.206 0.000 2.057 164 K HA -0.063 4.263 4.320 0.009 0.000 0.206 164 K C 1.494 177.980 176.600 -0.190 0.000 1.050 164 K CA 2.083 58.275 56.287 -0.159 0.000 0.935 164 K CB -1.247 31.180 32.500 -0.122 0.000 0.715 164 K HN 0.146 nan 8.250 nan 0.000 0.439 165 T N -2.770 111.643 114.554 -0.234 0.000 3.044 165 T HA 0.180 4.536 4.350 0.009 0.000 0.260 165 T C 0.608 175.149 174.700 -0.264 0.000 1.019 165 T CA 0.006 61.976 62.100 -0.216 0.000 0.921 165 T CB -0.691 68.080 68.868 -0.162 0.000 1.053 165 T HN 0.380 nan 8.240 nan 0.000 0.533 166 C N 2.789 121.871 119.300 -0.363 0.000 4.165 166 C HA -0.094 4.372 4.460 0.009 0.000 0.299 166 C C 1.119 176.059 174.990 -0.083 0.000 1.445 166 C CA 0.577 59.439 59.018 -0.260 0.000 2.029 166 C CB -3.228 24.341 27.740 -0.285 0.000 1.288 166 C HN 1.037 nan 8.230 nan 0.000 0.752 167 S N -1.623 113.916 115.700 -0.268 0.000 2.851 167 S HA 0.826 5.301 4.470 0.009 0.000 0.313 167 S C -0.719 173.740 174.600 -0.235 0.000 1.163 167 S CA -1.031 57.091 58.200 -0.130 0.000 0.850 167 S CB 1.096 64.243 63.200 -0.088 0.000 1.245 167 S HN 0.683 nan 8.310 nan 0.000 0.558 168 L N 2.141 123.239 121.223 -0.208 0.000 2.360 168 L HA 0.430 4.776 4.340 0.009 0.000 0.276 168 L C -0.262 176.485 176.870 -0.206 0.000 1.121 168 L CA 0.306 54.964 54.840 -0.304 0.000 0.845 168 L CB 0.263 42.139 42.059 -0.305 0.000 1.143 168 L HN 0.805 nan 8.230 nan 0.000 0.452 169 D N 3.922 124.188 120.400 -0.222 0.000 2.619 169 D HA -0.059 4.586 4.640 0.009 0.000 0.224 169 D C 1.050 177.314 176.300 -0.060 0.000 1.133 169 D CA -0.007 53.921 54.000 -0.119 0.000 1.017 169 D CB -0.305 40.431 40.800 -0.108 0.000 1.077 169 D HN 0.528 nan 8.370 nan 0.000 0.503 170 F N 1.648 121.499 119.950 -0.165 0.000 2.126 170 F HA -0.228 4.304 4.527 0.009 0.000 0.299 170 F C 1.962 177.718 175.800 -0.073 0.000 1.096 170 F CA 1.504 59.427 58.000 -0.129 0.000 1.255 170 F CB -0.236 38.691 39.000 -0.122 0.000 0.997 170 F HN 0.175 nan 8.300 nan 0.000 0.479 171 T N -0.392 114.094 114.554 -0.113 0.000 2.737 171 T HA -0.082 4.274 4.350 0.009 0.000 0.265 171 T C 2.168 176.765 174.700 -0.172 0.000 1.038 171 T CA 1.389 63.387 62.100 -0.170 0.000 1.144 171 T CB -1.135 67.706 68.868 -0.046 0.000 0.866 171 T HN 0.442 nan 8.240 nan 0.000 0.434 172 G N 1.112 109.849 108.800 -0.105 0.000 2.418 172 G HA2 -0.041 3.925 3.960 0.009 0.000 0.217 172 G HA3 -0.041 3.925 3.960 0.009 0.000 0.217 172 G C 1.828 176.698 174.900 -0.051 0.000 1.158 172 G CA 0.950 46.016 45.100 -0.058 0.000 0.771 172 G HN 0.566 nan 8.290 nan 0.000 0.545 173 A N 0.892 123.669 122.820 -0.073 0.000 1.851 173 A HA -0.048 4.277 4.320 0.009 0.000 0.216 173 A C 2.457 179.944 177.584 -0.161 0.000 1.195 173 A CA 2.229 54.255 52.037 -0.019 0.000 0.622 173 A CB -0.432 18.566 19.000 -0.002 0.000 0.831 173 A HN 0.278 nan 8.150 nan 0.000 0.444 174 M N -0.546 118.839 119.600 -0.358 0.000 2.149 174 M HA -0.166 4.320 4.480 0.009 0.000 0.261 174 M C 1.962 178.139 176.300 -0.205 0.000 1.064 174 M CA 1.591 56.674 55.300 -0.363 0.000 1.102 174 M CB -1.463 30.792 32.600 -0.574 0.000 1.369 174 M HN 0.549 nan 8.290 nan 0.000 0.408 175 E N 0.055 120.159 120.200 -0.161 0.000 2.072 175 E HA -0.182 4.173 4.350 0.009 0.000 0.191 175 E C 1.592 178.151 176.600 -0.068 0.000 0.985 175 E CA 1.001 57.344 56.400 -0.096 0.000 0.801 175 E CB 0.079 29.738 29.700 -0.068 0.000 0.750 175 E HN 0.431 nan 8.360 nan 0.000 0.452 176 D N 0.492 120.863 120.400 -0.048 0.000 2.097 176 D HA -0.102 4.544 4.640 0.009 0.000 0.197 176 D C 1.930 178.177 176.300 -0.089 0.000 0.984 176 D CA 0.818 54.811 54.000 -0.011 0.000 0.826 176 D CB -0.112 40.744 40.800 0.094 0.000 0.973 176 D HN 0.163 nan 8.370 nan 0.000 0.460 177 I N 0.515 120.999 120.570 -0.144 0.000 2.394 177 I HA -0.200 3.976 4.170 0.009 0.000 0.251 177 I C 2.127 178.144 176.117 -0.167 0.000 1.136 177 I CA 0.685 61.854 61.300 -0.219 0.000 1.425 177 I CB -0.089 37.761 38.000 -0.251 0.000 1.079 177 I HN -0.130 nan 8.210 nan 0.000 0.425 178 S N 0.357 115.982 115.700 -0.125 0.000 2.447 178 S HA -0.122 4.354 4.470 0.009 0.000 0.233 178 S C 1.731 176.283 174.600 -0.080 0.000 1.006 178 S CA 1.196 59.340 58.200 -0.092 0.000 0.957 178 S CB -0.104 63.049 63.200 -0.079 0.000 0.773 178 S HN 0.384 nan 8.310 nan 0.000 0.507 179 K N 0.320 120.669 120.400 -0.085 0.000 2.358 179 K HA 0.309 4.635 4.320 0.009 0.000 0.197 179 K C -0.170 176.376 176.600 -0.091 0.000 1.025 179 K CA -0.067 56.182 56.287 -0.063 0.000 1.104 179 K CB 0.360 32.840 32.500 -0.034 0.000 0.855 179 K HN 0.295 nan 8.250 nan 0.000 0.531 180 I N 3.216 123.680 120.570 -0.176 0.000 2.496 180 I HA 0.068 4.243 4.170 0.009 0.000 0.285 180 I C -2.184 173.853 176.117 -0.134 0.000 1.080 180 I CA -2.273 58.850 61.300 -0.295 0.000 1.404 180 I CB 0.608 38.287 38.000 -0.534 0.000 1.403 180 I HN -0.195 nan 8.210 nan 0.000 0.539 181 P HA -0.005 nan 4.420 nan 0.000 0.265 181 P C -0.609 176.707 177.300 0.026 0.000 1.193 181 P CA -0.021 63.092 63.100 0.022 0.000 0.765 181 P CB 0.326 32.080 31.700 0.089 0.000 0.823 182 E N 2.802 123.018 120.200 0.027 0.000 2.442 182 E HA -0.100 4.256 4.350 0.009 0.000 0.262 182 E C 0.265 176.911 176.600 0.076 0.000 1.004 182 E CA 0.353 56.772 56.400 0.030 0.000 0.928 182 E CB -0.003 29.706 29.700 0.015 0.000 0.937 182 E HN 0.353 nan 8.360 nan 0.000 0.446 183 K N 0.120 120.571 120.400 0.085 0.000 3.230 183 K HA -0.154 4.172 4.320 0.009 0.000 0.285 183 K C -0.411 176.400 176.600 0.350 0.000 1.196 183 K CA 0.201 56.587 56.287 0.164 0.000 0.838 183 K CB -1.304 31.220 32.500 0.040 0.000 1.262 183 K HN 0.317 nan 8.250 nan 0.000 0.492 184 S N 0.036 115.894 115.700 0.263 0.000 2.693 184 S HA 0.583 5.059 4.470 0.009 0.000 0.276 184 S C 0.421 175.170 174.600 0.249 0.000 1.192 184 S CA -0.716 57.671 58.200 0.312 0.000 0.994 184 S CB 0.973 64.323 63.200 0.250 0.000 1.012 184 S HN 0.229 nan 8.310 nan 0.000 0.550 185 I N 1.817 122.509 120.570 0.204 0.000 2.359 185 I HA 0.474 4.650 4.170 0.009 0.000 0.294 185 I C -0.405 175.784 176.117 0.121 0.000 0.987 185 I CA -0.140 61.191 61.300 0.051 0.000 1.225 185 I CB 1.091 39.042 38.000 -0.083 0.000 1.366 185 I HN 0.423 nan 8.210 nan 0.000 0.466 186 I N 7.154 127.772 120.570 0.079 0.000 2.418 186 I HA 0.393 4.569 4.170 0.009 0.000 0.287 186 I C -1.190 174.953 176.117 0.043 0.000 1.008 186 I CA -0.864 60.488 61.300 0.087 0.000 1.104 186 I CB 1.640 39.635 38.000 -0.007 0.000 1.264 186 I HN 0.507 nan 8.210 nan 0.000 0.438 187 L N 8.323 129.568 121.223 0.037 0.000 2.292 187 L HA 0.539 4.885 4.340 0.009 0.000 0.284 187 L C -1.452 175.426 176.870 0.013 0.000 1.065 187 L CA -0.139 54.660 54.840 -0.068 0.000 0.806 187 L CB 0.895 42.794 42.059 -0.267 0.000 1.175 187 L HN 0.567 nan 8.230 nan 0.000 0.431 188 L N 4.922 126.065 121.223 -0.133 0.000 2.386 188 L HA 0.465 4.811 4.340 0.009 0.000 0.271 188 L C -0.550 176.371 176.870 0.085 0.000 0.993 188 L CA -0.697 54.117 54.840 -0.044 0.000 0.819 188 L CB 1.715 43.459 42.059 -0.526 0.000 1.294 188 L HN 0.555 nan 8.230 nan 0.000 0.414 189 H N 2.170 121.355 119.070 0.191 0.000 2.742 189 H HA 0.160 4.722 4.556 0.010 0.000 0.302 189 H C 0.633 176.258 175.328 0.494 0.000 1.069 189 H CA -0.114 56.114 56.048 0.301 0.000 1.446 189 H CB 1.912 31.855 29.762 0.300 0.000 1.462 189 H HN 0.888 nan 8.280 nan 0.000 0.499 190 A N 3.883 127.042 122.820 0.564 0.000 1.933 190 A HA -0.093 4.233 4.320 0.009 0.000 0.218 190 A C 1.086 178.967 177.584 0.495 0.000 1.175 190 A CA 1.446 53.783 52.037 0.501 0.000 0.628 190 A CB -0.324 18.836 19.000 0.267 0.000 0.814 190 A HN 0.845 nan 8.150 nan 0.000 0.444 191 C N -6.528 113.069 119.300 0.494 0.000 3.253 191 C HA 0.684 5.149 4.460 0.009 0.000 0.342 191 C C 0.416 175.662 174.990 0.426 0.000 1.306 191 C CA -0.798 58.493 59.018 0.455 0.000 1.207 191 C CB 0.781 28.726 27.740 0.342 0.000 1.479 191 C HN 2.221 nan 8.230 nan 0.000 0.469 192 A N 1.279 124.295 122.820 0.326 0.000 2.251 192 A HA -0.097 4.228 4.320 0.009 0.000 0.283 192 A C 0.298 178.028 177.584 0.242 0.000 1.415 192 A CA 1.297 53.451 52.037 0.196 0.000 0.742 192 A CB -2.078 16.938 19.000 0.028 0.000 1.151 192 A HN 2.187 nan 8.150 nan 0.000 0.354 193 H N 0.987 120.170 119.070 0.188 0.000 3.094 193 H HA 0.158 4.720 4.556 0.010 0.000 0.320 193 H C 0.214 175.571 175.328 0.047 0.000 1.000 193 H CA 1.433 57.517 56.048 0.061 0.000 1.413 193 H CB 0.445 30.172 29.762 -0.058 0.000 1.405 193 H HN 0.703 nan 8.280 nan 0.000 0.586 194 N N 6.518 125.002 118.700 -0.360 0.000 2.417 194 N HA 0.169 4.914 4.740 0.009 0.000 0.274 194 N C -2.262 172.951 175.510 -0.494 0.000 0.987 194 N CA -2.304 50.619 53.050 -0.212 0.000 0.912 194 N CB 1.795 40.282 38.487 0.001 0.000 1.177 194 N HN 0.395 nan 8.380 nan 0.000 0.490 195 P HA 0.109 nan 4.420 nan 0.000 0.267 195 P C 0.754 177.929 177.300 -0.208 0.000 1.289 195 P CA 0.288 63.243 63.100 -0.241 0.000 0.866 195 P CB 0.322 31.944 31.700 -0.130 0.000 1.309 196 T N -4.213 110.164 114.554 -0.295 0.000 2.978 196 T HA 0.192 4.547 4.350 0.009 0.000 0.262 196 T C 1.731 176.465 174.700 0.056 0.000 1.063 196 T CA 1.435 63.290 62.100 -0.408 0.000 1.140 196 T CB -1.067 67.338 68.868 -0.772 0.000 0.886 196 T HN 0.172 nan 8.240 nan 0.000 0.470 197 G N 0.492 109.400 108.800 0.179 0.000 2.199 197 G HA2 -0.223 3.743 3.960 0.009 0.000 0.254 197 G HA3 -0.223 3.743 3.960 0.009 0.000 0.254 197 G C 0.113 175.128 174.900 0.193 0.000 0.982 197 G CA 0.039 45.255 45.100 0.192 0.000 0.632 197 G HN 0.773 nan 8.290 nan 0.000 0.529 198 V N 1.829 121.855 119.914 0.186 0.000 2.455 198 V HA 0.524 4.650 4.120 0.009 0.000 0.273 198 V C -0.156 176.037 176.094 0.165 0.000 1.045 198 V CA -0.140 62.245 62.300 0.141 0.000 0.976 198 V CB 1.438 33.328 31.823 0.112 0.000 0.993 198 V HN 0.281 nan 8.190 nan 0.000 0.475 199 D N 5.367 125.846 120.400 0.131 0.000 2.433 199 D HA 0.567 5.213 4.640 0.009 0.000 0.236 199 D C -2.561 173.725 176.300 -0.024 0.000 1.026 199 D CA -1.417 52.680 54.000 0.161 0.000 0.884 199 D CB 2.098 43.048 40.800 0.250 0.000 1.384 199 D HN 0.280 nan 8.370 nan 0.000 0.477 200 P HA 0.301 nan 4.420 nan 0.000 0.274 200 P C -0.253 176.934 177.300 -0.188 0.000 1.231 200 P CA -0.435 62.442 63.100 -0.372 0.000 0.790 200 P CB 0.893 32.051 31.700 -0.903 0.000 0.951 201 R N 0.998 121.401 120.500 -0.162 0.000 2.528 201 R HA 0.113 4.459 4.340 0.009 0.000 0.271 201 R C 1.652 177.979 176.300 0.044 0.000 1.056 201 R CA -0.429 55.638 56.100 -0.054 0.000 1.117 201 R CB 0.346 30.572 30.300 -0.123 0.000 1.085 201 R HN 0.587 nan 8.270 nan 0.000 0.530 202 Q N 1.726 121.551 119.800 0.041 0.000 2.156 202 Q HA -0.268 4.077 4.340 0.009 0.000 0.211 202 Q C 1.058 177.090 176.000 0.053 0.000 0.995 202 Q CA 2.267 58.039 55.803 -0.051 0.000 0.877 202 Q CB 0.136 28.509 28.738 -0.608 0.000 0.920 202 Q HN 0.594 nan 8.270 nan 0.000 0.416 203 E N 0.671 120.852 120.200 -0.033 0.000 2.107 203 E HA -0.202 4.154 4.350 0.009 0.000 0.191 203 E C 1.906 178.497 176.600 -0.016 0.000 0.982 203 E CA 1.397 57.781 56.400 -0.026 0.000 0.809 203 E CB -0.435 29.213 29.700 -0.086 0.000 0.756 203 E HN 0.665 nan 8.360 nan 0.000 0.459 204 Q N -0.247 119.475 119.800 -0.130 0.000 2.172 204 Q HA -0.038 4.307 4.340 0.009 0.000 0.200 204 Q C 1.962 178.089 176.000 0.211 0.000 0.964 204 Q CA 0.990 56.647 55.803 -0.243 0.000 0.855 204 Q CB -0.273 28.062 28.738 -0.672 0.000 0.918 204 Q HN 0.341 nan 8.270 nan 0.000 0.444 205 W N 1.521 122.952 121.300 0.217 0.000 2.388 205 W HA -0.121 4.545 4.660 0.009 0.000 0.294 205 W C 2.103 178.813 176.519 0.318 0.000 1.212 205 W CA 0.591 58.164 57.345 0.380 0.000 1.271 205 W CB 0.225 29.982 29.460 0.496 0.000 1.126 205 W HN 0.041 nan 8.180 nan 0.000 0.535 206 K N 0.244 120.899 120.400 0.426 0.000 2.057 206 K HA -0.189 4.137 4.320 0.009 0.000 0.207 206 K C 1.652 178.411 176.600 0.265 0.000 1.049 206 K CA 1.581 58.016 56.287 0.247 0.000 0.931 206 K CB -0.265 32.341 32.500 0.177 0.000 0.714 206 K HN 0.249 nan 8.250 nan 0.000 0.440 207 E N 0.690 121.057 120.200 0.278 0.000 2.107 207 E HA -0.128 4.227 4.350 0.009 0.000 0.191 207 E C 2.054 178.790 176.600 0.227 0.000 0.982 207 E CA 0.734 57.290 56.400 0.259 0.000 0.809 207 E CB -0.003 29.919 29.700 0.371 0.000 0.756 207 E HN 0.220 nan 8.360 nan 0.000 0.459 208 L N 0.651 122.067 121.223 0.321 0.000 2.093 208 L HA -0.154 4.192 4.340 0.009 0.000 0.208 208 L C 2.588 179.542 176.870 0.140 0.000 1.085 208 L CA 0.868 55.873 54.840 0.276 0.000 0.755 208 L CB -0.434 41.897 42.059 0.453 0.000 0.904 208 L HN 0.127 nan 8.230 nan 0.000 0.435 209 A N 0.216 123.044 122.820 0.013 0.000 1.892 209 A HA -0.284 4.041 4.320 0.009 0.000 0.218 209 A C 2.561 179.987 177.584 -0.264 0.000 1.188 209 A CA 2.340 54.044 52.037 -0.556 0.000 0.631 209 A CB -0.861 17.910 19.000 -0.381 0.000 0.822 209 A HN 0.531 nan 8.150 nan 0.000 0.447 210 S N -0.529 115.127 115.700 -0.073 0.000 2.368 210 S HA -0.124 4.351 4.470 0.009 0.000 0.225 210 S C 1.782 176.360 174.600 -0.037 0.000 1.030 210 S CA 1.623 59.802 58.200 -0.036 0.000 0.999 210 S CB -0.898 62.312 63.200 0.018 0.000 0.844 210 S HN 0.287 nan 8.310 nan 0.000 0.459 211 V N 1.514 121.414 119.914 -0.024 0.000 2.379 211 V HA -0.069 4.057 4.120 0.009 0.000 0.245 211 V C 2.710 178.780 176.094 -0.040 0.000 1.044 211 V CA 1.436 63.716 62.300 -0.034 0.000 1.036 211 V CB -0.727 31.069 31.823 -0.045 0.000 0.664 211 V HN 0.457 nan 8.190 nan 0.000 0.453 212 V N 0.009 119.903 119.914 -0.034 0.000 2.343 212 V HA -0.304 3.821 4.120 0.009 0.000 0.247 212 V C 2.437 178.519 176.094 -0.020 0.000 1.051 212 V CA 2.410 64.708 62.300 -0.004 0.000 1.036 212 V CB -0.612 31.270 31.823 0.098 0.000 0.654 212 V HN 0.548 nan 8.190 nan 0.000 0.451 213 K N 0.059 120.420 120.400 -0.064 0.000 2.002 213 K HA -0.227 4.098 4.320 0.009 0.000 0.209 213 K C 2.346 178.925 176.600 -0.035 0.000 1.048 213 K CA 1.754 58.007 56.287 -0.056 0.000 0.930 213 K CB -0.182 32.268 32.500 -0.083 0.000 0.714 213 K HN 0.290 nan 8.250 nan 0.000 0.438 214 K N 0.033 120.412 120.400 -0.036 0.000 2.063 214 K HA -0.104 4.222 4.320 0.009 0.000 0.208 214 K C 1.965 178.549 176.600 -0.026 0.000 1.048 214 K CA 1.238 57.508 56.287 -0.028 0.000 0.928 214 K CB 0.116 32.600 32.500 -0.027 0.000 0.713 214 K HN 0.078 nan 8.250 nan 0.000 0.442 215 R N 0.491 120.974 120.500 -0.028 0.000 2.307 215 R HA -0.028 4.318 4.340 0.009 0.000 0.199 215 R C 0.355 176.647 176.300 -0.013 0.000 1.000 215 R CA 0.267 56.350 56.100 -0.027 0.000 1.023 215 R CB -0.916 29.357 30.300 -0.045 0.000 0.908 215 R HN 0.300 nan 8.270 nan 0.000 0.473 216 N N 0.737 119.431 118.700 -0.009 0.000 2.714 216 N HA -0.170 4.576 4.740 0.009 0.000 0.253 216 N C -1.099 174.429 175.510 0.030 0.000 1.024 216 N CA 0.327 53.376 53.050 -0.001 0.000 0.726 216 N CB -1.212 37.261 38.487 -0.022 0.000 0.908 216 N HN 0.204 nan 8.380 nan 0.000 0.542 217 L N -0.132 121.118 121.223 0.046 0.000 2.399 217 L HA 0.516 4.862 4.340 0.009 0.000 0.265 217 L C 0.744 177.680 176.870 0.111 0.000 1.089 217 L CA -1.225 53.662 54.840 0.078 0.000 0.802 217 L CB 0.854 42.935 42.059 0.036 0.000 1.180 217 L HN 0.218 nan 8.230 nan 0.000 0.454 218 L N 2.017 123.310 121.223 0.118 0.000 2.257 218 L HA 0.547 4.892 4.340 0.009 0.000 0.290 218 L C 0.059 176.973 176.870 0.074 0.000 1.044 218 L CA 0.022 54.910 54.840 0.080 0.000 0.810 218 L CB 0.984 43.002 42.059 -0.067 0.000 1.193 218 L HN 0.642 nan 8.230 nan 0.000 0.425 219 A N 4.874 127.776 122.820 0.137 0.000 2.309 219 A HA 0.319 4.644 4.320 0.009 0.000 0.290 219 A C -1.217 176.459 177.584 0.153 0.000 1.206 219 A CA -0.268 51.843 52.037 0.123 0.000 0.850 219 A CB -0.035 19.117 19.000 0.252 0.000 1.118 219 A HN 0.650 nan 8.150 nan 0.000 0.523 220 Y N 3.542 123.816 120.300 -0.044 0.000 2.417 220 Y HA 0.531 5.086 4.550 0.009 0.000 0.336 220 Y C -1.224 174.650 175.900 -0.043 0.000 0.961 220 Y CA -1.798 56.331 58.100 0.048 0.000 1.215 220 Y CB 0.184 38.696 38.460 0.086 0.000 1.120 220 Y HN 0.553 nan 8.280 nan 0.000 0.499 221 F N 4.106 124.268 119.950 0.354 0.000 2.404 221 F HA 0.221 4.754 4.527 0.009 0.000 0.345 221 F C 0.375 176.282 175.800 0.178 0.000 1.110 221 F CA -0.256 57.837 58.000 0.154 0.000 1.130 221 F CB 0.847 39.846 39.000 -0.002 0.000 1.129 221 F HN 0.376 nan 8.300 nan 0.000 0.500 222 D N 5.092 125.615 120.400 0.205 0.000 2.441 222 D HA 0.195 4.840 4.640 0.009 0.000 0.231 222 D C -0.927 175.439 176.300 0.110 0.000 1.073 222 D CA -0.354 53.698 54.000 0.087 0.000 0.850 222 D CB 0.912 41.658 40.800 -0.090 0.000 1.062 222 D HN 0.531 nan 8.370 nan 0.000 0.524 223 M N 4.004 123.651 119.600 0.079 0.000 2.480 223 M HA 0.475 4.960 4.480 0.009 0.000 0.320 223 M C -0.183 176.044 176.300 -0.123 0.000 1.141 223 M CA -0.494 54.822 55.300 0.027 0.000 1.102 223 M CB 0.902 33.508 32.600 0.010 0.000 1.249 223 M HN 0.378 nan 8.290 nan 0.000 0.446 224 A N 2.864 125.543 122.820 -0.236 0.000 2.267 224 A HA 0.167 4.492 4.320 0.009 0.000 0.213 224 A C 0.049 177.111 177.584 -0.870 0.000 1.192 224 A CA 0.405 52.072 52.037 -0.616 0.000 0.851 224 A CB -0.006 18.455 19.000 -0.897 0.000 0.881 224 A HN 0.835 nan 8.150 nan 0.000 0.494 225 Y N -0.128 120.165 120.300 -0.012 0.000 2.698 225 Y HA 0.292 4.848 4.550 0.010 0.000 0.261 225 Y C 0.567 176.535 175.900 0.114 0.000 1.104 225 Y CA -0.854 57.285 58.100 0.065 0.000 1.145 225 Y CB -0.121 38.451 38.460 0.186 0.000 1.191 225 Y HN 0.372 nan 8.280 nan 0.000 0.564 226 Q N 0.919 120.781 119.800 0.102 0.000 2.255 226 Q HA 0.323 4.668 4.340 0.009 0.000 0.280 226 Q C 1.272 177.345 176.000 0.122 0.000 1.068 226 Q CA 1.463 57.320 55.803 0.089 0.000 0.911 226 Q CB 0.380 29.121 28.738 0.005 0.000 1.157 226 Q HN 0.805 nan 8.270 nan 0.000 0.380 227 G N 4.069 112.919 108.800 0.083 0.000 2.363 227 G HA2 -0.383 3.582 3.960 0.009 0.000 0.238 227 G HA3 -0.383 3.582 3.960 0.009 0.000 0.238 227 G C 0.321 175.245 174.900 0.039 0.000 1.062 227 G CA 0.343 45.435 45.100 -0.013 0.000 0.629 227 G HN 0.724 nan 8.290 nan 0.000 0.514 228 F N 2.531 122.487 119.950 0.010 0.000 2.325 228 F HA 0.422 4.954 4.527 0.010 0.000 0.299 228 F C 2.588 178.411 175.800 0.037 0.000 1.090 228 F CA 2.011 60.032 58.000 0.034 0.000 1.392 228 F CB -0.178 38.898 39.000 0.126 0.000 1.053 228 F HN 0.406 nan 8.300 nan 0.000 0.521 229 A N -0.261 122.661 122.820 0.170 0.000 1.832 229 A HA -0.136 4.190 4.320 0.009 0.000 0.214 229 A C 2.243 179.799 177.584 -0.047 0.000 1.204 229 A CA 1.961 54.038 52.037 0.067 0.000 0.606 229 A CB -1.225 17.879 19.000 0.172 0.000 0.849 229 A HN 0.418 nan 8.150 nan 0.000 0.445 230 S N -3.094 112.593 115.700 -0.022 0.000 2.512 230 S HA 0.430 4.906 4.470 0.009 0.000 0.216 230 S C 1.339 175.892 174.600 -0.080 0.000 1.006 230 S CA 1.120 59.294 58.200 -0.044 0.000 0.915 230 S CB 0.436 63.632 63.200 -0.006 0.000 0.824 230 S HN 2.023 nan 8.310 nan 0.000 0.497 231 G N 1.030 109.768 108.800 -0.103 0.000 2.175 231 G HA2 -0.196 3.770 3.960 0.009 0.000 0.244 231 G HA3 -0.196 3.770 3.960 0.009 0.000 0.244 231 G C -0.334 174.490 174.900 -0.128 0.000 0.982 231 G CA 0.200 45.219 45.100 -0.134 0.000 0.641 231 G HN 0.634 nan 8.290 nan 0.000 0.527 232 D N 0.495 120.842 120.400 -0.089 0.000 2.462 232 D HA 0.430 5.076 4.640 0.009 0.000 0.245 232 D C 1.990 178.255 176.300 -0.058 0.000 1.122 232 D CA -0.251 53.701 54.000 -0.079 0.000 0.864 232 D CB 0.624 41.395 40.800 -0.049 0.000 1.098 232 D HN 0.439 nan 8.370 nan 0.000 0.541 233 I N 1.678 122.191 120.570 -0.094 0.000 2.335 233 I HA -0.204 3.972 4.170 0.009 0.000 0.251 233 I C 1.175 177.279 176.117 -0.022 0.000 1.129 233 I CA 0.935 62.199 61.300 -0.061 0.000 1.402 233 I CB -0.107 37.842 38.000 -0.085 0.000 1.069 233 I HN 0.112 nan 8.210 nan 0.000 0.424 234 N N 1.298 119.989 118.700 -0.015 0.000 2.250 234 N HA -0.128 4.617 4.740 0.009 0.000 0.181 234 N C 2.024 177.577 175.510 0.071 0.000 1.017 234 N CA 1.167 54.226 53.050 0.015 0.000 0.866 234 N CB -0.367 38.130 38.487 0.015 0.000 0.985 234 N HN 0.499 nan 8.380 nan 0.000 0.429 235 R N 1.161 121.697 120.500 0.060 0.000 2.090 235 R HA -0.070 4.276 4.340 0.009 0.000 0.228 235 R C 0.715 177.085 176.300 0.118 0.000 1.110 235 R CA 1.266 57.418 56.100 0.086 0.000 0.973 235 R CB 0.087 30.402 30.300 0.025 0.000 0.869 235 R HN 0.026 nan 8.270 nan 0.000 0.440 236 D N 0.139 120.588 120.400 0.080 0.000 2.219 236 D HA -0.087 4.558 4.640 0.009 0.000 0.205 236 D C 1.041 177.384 176.300 0.071 0.000 0.970 236 D CA 1.290 55.350 54.000 0.099 0.000 0.851 236 D CB 0.117 40.972 40.800 0.092 0.000 0.943 236 D HN 0.356 nan 8.370 nan 0.000 0.488 237 A N -0.874 121.962 122.820 0.027 0.000 2.387 237 A HA 0.114 4.440 4.320 0.009 0.000 0.234 237 A C 1.606 179.127 177.584 -0.105 0.000 1.253 237 A CA -0.454 51.538 52.037 -0.075 0.000 0.894 237 A CB -0.751 18.186 19.000 -0.105 0.000 0.963 237 A HN 0.235 nan 8.150 nan 0.000 0.508 238 W N 0.976 122.185 121.300 -0.152 0.000 2.317 238 W HA -0.293 4.373 4.660 0.009 0.000 0.318 238 W C 2.232 178.619 176.519 -0.220 0.000 1.227 238 W CA 2.857 60.118 57.345 -0.140 0.000 1.269 238 W CB -0.104 29.310 29.460 -0.078 0.000 1.155 238 W HN 0.373 nan 8.180 nan 0.000 0.484 239 A N 0.009 122.668 122.820 -0.269 0.000 1.877 239 A HA -0.214 4.112 4.320 0.009 0.000 0.216 239 A C 1.943 179.073 177.584 -0.756 0.000 1.186 239 A CA 1.883 53.483 52.037 -0.728 0.000 0.620 239 A CB -1.321 16.654 19.000 -1.710 0.000 0.822 239 A HN 0.476 nan 8.150 nan 0.000 0.443 240 L N -0.073 120.592 121.223 -0.931 0.000 1.989 240 L HA -0.171 4.175 4.340 0.009 0.000 0.211 240 L C 2.413 178.903 176.870 -0.634 0.000 1.071 240 L CA 2.266 56.380 54.840 -1.210 0.000 0.749 240 L CB -0.606 40.876 42.059 -0.962 0.000 0.890 240 L HN 0.352 nan 8.230 nan 0.000 0.431 241 R N -1.638 118.563 120.500 -0.497 0.000 2.120 241 R HA -0.216 4.130 4.340 0.009 0.000 0.234 241 R C 2.304 178.379 176.300 -0.375 0.000 1.123 241 R CA 1.474 57.346 56.100 -0.380 0.000 0.975 241 R CB -0.680 29.413 30.300 -0.345 0.000 0.866 241 R HN 0.606 nan 8.270 nan 0.000 0.446 242 H N -0.158 118.555 119.070 -0.595 0.000 2.333 242 H HA -0.079 4.482 4.556 0.009 0.000 0.302 242 H C 1.555 176.780 175.328 -0.171 0.000 1.075 242 H CA 1.628 57.345 56.048 -0.551 0.000 1.348 242 H CB -0.068 29.107 29.762 -0.978 0.000 1.393 242 H HN 0.016 nan 8.280 nan 0.000 0.509 243 F N 0.434 120.217 119.950 -0.279 0.000 2.095 243 F HA -0.162 4.371 4.527 0.010 0.000 0.298 243 F C 2.474 178.169 175.800 -0.175 0.000 1.104 243 F CA 1.415 59.336 58.000 -0.132 0.000 1.232 243 F CB -0.675 38.359 39.000 0.056 0.000 0.987 243 F HN 0.210 nan 8.300 nan 0.000 0.475 244 I N -0.230 120.335 120.570 -0.007 0.000 2.226 244 I HA -0.283 3.892 4.170 0.009 0.000 0.245 244 I C 2.432 178.483 176.117 -0.109 0.000 1.100 244 I CA 1.694 62.959 61.300 -0.058 0.000 1.374 244 I CB -0.498 37.442 38.000 -0.099 0.000 1.057 244 I HN 0.187 nan 8.210 nan 0.000 0.413 245 E N 0.557 120.648 120.200 -0.181 0.000 2.338 245 E HA -0.208 4.148 4.350 0.009 0.000 0.197 245 E C 1.686 178.156 176.600 -0.216 0.000 1.007 245 E CA 0.724 57.008 56.400 -0.194 0.000 0.849 245 E CB 0.208 29.764 29.700 -0.239 0.000 0.774 245 E HN 0.454 nan 8.360 nan 0.000 0.506 246 Q N -0.603 119.034 119.800 -0.272 0.000 2.360 246 Q HA 0.097 4.442 4.340 0.009 0.000 0.202 246 Q C 0.989 176.903 176.000 -0.144 0.000 0.915 246 Q CA 0.775 56.424 55.803 -0.256 0.000 0.943 246 Q CB 1.215 29.732 28.738 -0.369 0.000 1.064 246 Q HN 0.457 nan 8.270 nan 0.000 0.511 247 G N 1.402 110.141 108.800 -0.102 0.000 2.132 247 G HA2 -0.245 3.720 3.960 0.009 0.000 0.234 247 G HA3 -0.245 3.720 3.960 0.009 0.000 0.234 247 G C 0.083 174.970 174.900 -0.023 0.000 0.989 247 G CA -0.155 44.913 45.100 -0.054 0.000 0.676 247 G HN 0.328 nan 8.290 nan 0.000 0.522 248 I N 1.498 122.067 120.570 -0.002 0.000 2.304 248 I HA 0.255 4.431 4.170 0.009 0.000 0.291 248 I C -0.587 175.588 176.117 0.097 0.000 1.018 248 I CA -0.706 60.636 61.300 0.070 0.000 1.260 248 I CB 1.018 39.096 38.000 0.130 0.000 1.390 248 I HN -0.099 nan 8.210 nan 0.000 0.475 249 D N 7.078 127.528 120.400 0.082 0.000 2.365 249 D HA 0.217 4.863 4.640 0.009 0.000 0.237 249 D C 0.174 176.536 176.300 0.103 0.000 1.190 249 D CA 0.027 54.070 54.000 0.072 0.000 0.867 249 D CB 1.164 42.000 40.800 0.060 0.000 1.050 249 D HN 0.274 nan 8.370 nan 0.000 0.491 250 V N 0.535 120.513 119.914 0.107 0.000 3.336 250 V HA 0.730 4.855 4.120 0.009 0.000 0.314 250 V C 0.304 176.417 176.094 0.031 0.000 1.088 250 V CA -0.765 61.621 62.300 0.144 0.000 1.033 250 V CB 1.587 33.561 31.823 0.252 0.000 1.181 250 V HN 0.235 nan 8.190 nan 0.000 0.449 251 V N 0.133 120.050 119.914 0.004 0.000 2.914 251 V HA 0.931 5.057 4.120 0.009 0.000 0.314 251 V C -0.798 175.241 176.094 -0.092 0.000 1.084 251 V CA -0.631 61.544 62.300 -0.207 0.000 0.963 251 V CB 1.373 33.026 31.823 -0.283 0.000 1.025 251 V HN 1.532 nan 8.190 nan 0.000 0.432 252 L N 2.440 123.538 121.223 -0.209 0.000 2.506 252 L HA 0.886 5.231 4.340 0.009 0.000 0.257 252 L C -0.707 176.286 176.870 0.205 0.000 0.964 252 L CA 0.005 54.914 54.840 0.115 0.000 0.836 252 L CB 2.191 44.241 42.059 -0.015 0.000 1.384 252 L HN 1.087 nan 8.230 nan 0.000 0.410 253 S N 2.447 118.381 115.700 0.390 0.000 2.473 253 S HA 0.726 5.202 4.470 0.009 0.000 0.307 253 S C -1.059 173.622 174.600 0.135 0.000 1.094 253 S CA -0.424 57.990 58.200 0.356 0.000 1.070 253 S CB 1.222 64.674 63.200 0.420 0.000 1.019 253 S HN 0.781 nan 8.310 nan 0.000 0.480 254 Q N 1.741 121.581 119.800 0.067 0.000 2.387 254 Q HA 0.645 4.991 4.340 0.009 0.000 0.273 254 Q C -1.258 174.677 176.000 -0.108 0.000 1.089 254 Q CA -0.763 54.986 55.803 -0.090 0.000 0.824 254 Q CB 2.264 30.902 28.738 -0.167 0.000 1.367 254 Q HN 0.628 nan 8.270 nan 0.000 0.443 255 S N 0.493 116.028 115.700 -0.274 0.000 2.548 255 S HA 0.508 4.983 4.470 0.009 0.000 0.286 255 S C -1.288 173.079 174.600 -0.389 0.000 1.098 255 S CA -0.309 57.752 58.200 -0.231 0.000 0.930 255 S CB 0.655 63.682 63.200 -0.289 0.000 1.070 255 S HN 0.646 nan 8.310 nan 0.000 0.480 256 Y N 2.326 122.550 120.300 -0.127 0.000 2.612 256 Y HA 0.396 4.952 4.550 0.009 0.000 0.250 256 Y C 1.834 177.575 175.900 -0.264 0.000 1.175 256 Y CA 0.151 58.165 58.100 -0.144 0.000 1.205 256 Y CB -0.021 38.384 38.460 -0.091 0.000 1.201 256 Y HN 0.791 nan 8.280 nan 0.000 0.532 257 A N 0.732 123.410 122.820 -0.237 0.000 1.841 257 A HA -0.236 4.089 4.320 0.009 0.000 0.216 257 A C 2.028 179.062 177.584 -0.916 0.000 1.199 257 A CA 2.176 53.916 52.037 -0.495 0.000 0.621 257 A CB -0.226 18.572 19.000 -0.337 0.000 0.835 257 A HN 0.257 nan 8.150 nan 0.000 0.445 258 K N 0.201 120.196 120.400 -0.674 0.000 2.067 258 K HA -0.069 4.256 4.320 0.009 0.000 0.203 258 K C 1.851 178.228 176.600 -0.371 0.000 1.048 258 K CA 1.308 57.201 56.287 -0.656 0.000 0.954 258 K CB -0.316 31.676 32.500 -0.847 0.000 0.737 258 K HN 0.711 nan 8.250 nan 0.000 0.444 259 N N 0.198 118.802 118.700 -0.160 0.000 2.381 259 N HA -0.147 4.599 4.740 0.009 0.000 0.182 259 N C 1.150 176.893 175.510 0.388 0.000 1.025 259 N CA 1.459 54.638 53.050 0.215 0.000 0.888 259 N CB -0.023 38.636 38.487 0.286 0.000 0.965 259 N HN 0.225 nan 8.380 nan 0.000 0.438 260 M N -1.742 117.941 119.600 0.139 0.000 2.300 260 M HA 0.296 4.782 4.480 0.009 0.000 0.313 260 M C 0.627 176.890 176.300 -0.061 0.000 0.988 260 M CA 0.286 55.629 55.300 0.071 0.000 1.012 260 M CB 0.985 33.524 32.600 -0.102 0.000 1.586 260 M HN 0.219 nan 8.290 nan 0.000 0.562 261 G N 1.821 110.516 108.800 -0.175 0.000 2.249 261 G HA2 -0.247 3.719 3.960 0.009 0.000 0.273 261 G HA3 -0.247 3.719 3.960 0.009 0.000 0.273 261 G C 0.366 175.138 174.900 -0.214 0.000 1.036 261 G CA 0.002 44.964 45.100 -0.231 0.000 0.824 261 G HN 0.494 nan 8.290 nan 0.000 0.504 262 L N -0.662 120.388 121.223 -0.290 0.000 2.627 262 L HA 0.164 4.509 4.340 0.009 0.000 0.232 262 L C 2.367 179.179 176.870 -0.097 0.000 1.150 262 L CA -0.463 54.288 54.840 -0.148 0.000 0.917 262 L CB -0.548 41.432 42.059 -0.131 0.000 1.104 262 L HN 0.363 nan 8.230 nan 0.000 0.445 263 Y N 1.094 121.389 120.300 -0.008 0.000 1.807 263 Y HA -0.428 4.127 4.550 0.009 0.000 0.160 263 Y C 2.452 178.345 175.900 -0.011 0.000 1.054 263 Y CA 2.041 60.138 58.100 -0.005 0.000 0.792 263 Y CB -1.529 36.940 38.460 0.015 0.000 0.659 263 Y HN 0.268 nan 8.280 nan 0.000 0.624 264 G N -1.069 107.831 108.800 0.166 0.000 2.679 264 G HA2 -0.092 3.873 3.960 0.009 0.000 0.212 264 G HA3 -0.092 3.873 3.960 0.009 0.000 0.212 264 G C 1.275 176.185 174.900 0.017 0.000 1.137 264 G CA 0.721 45.866 45.100 0.075 0.000 0.787 264 G HN 0.424 nan 8.290 nan 0.000 0.534 265 E N 0.604 120.801 120.200 -0.006 0.000 2.371 265 E HA -0.010 4.345 4.350 0.009 0.000 0.194 265 E C 0.411 176.963 176.600 -0.079 0.000 1.012 265 E CA -0.015 56.353 56.400 -0.053 0.000 0.860 265 E CB 0.111 29.765 29.700 -0.077 0.000 0.811 265 E HN 0.232 nan 8.360 nan 0.000 0.502 266 R N -0.259 120.204 120.500 -0.061 0.000 3.084 266 R HA -0.153 4.193 4.340 0.009 0.000 0.258 266 R C -0.440 175.805 176.300 -0.091 0.000 0.914 266 R CA 0.792 56.853 56.100 -0.064 0.000 0.646 266 R CB -2.983 27.276 30.300 -0.067 0.000 1.330 266 R HN 0.137 nan 8.270 nan 0.000 0.465 267 A N 0.523 123.300 122.820 -0.072 0.000 2.288 267 A HA 0.852 5.178 4.320 0.009 0.000 0.320 267 A C 0.707 178.424 177.584 0.221 0.000 1.217 267 A CA 0.364 52.348 52.037 -0.088 0.000 0.840 267 A CB 1.805 20.668 19.000 -0.228 0.000 1.179 267 A HN 0.851 nan 8.150 nan 0.000 0.504 268 G N -0.404 108.589 108.800 0.322 0.000 2.600 268 G HA2 0.831 4.796 3.960 0.009 0.000 0.293 268 G HA3 0.831 4.796 3.960 0.009 0.000 0.293 268 G C -1.081 174.108 174.900 0.482 0.000 1.408 268 G CA 0.162 45.511 45.100 0.414 0.000 0.782 268 G HN 1.916 nan 8.290 nan 0.000 0.482 269 A N -0.947 122.081 122.820 0.347 0.000 2.594 269 A HA 0.771 5.097 4.320 0.009 0.000 0.295 269 A C -2.133 175.614 177.584 0.271 0.000 1.071 269 A CA -0.571 51.645 52.037 0.298 0.000 0.685 269 A CB 1.765 20.868 19.000 0.171 0.000 1.285 269 A HN 1.784 nan 8.150 nan 0.000 0.405 270 F N 1.224 121.238 119.950 0.106 0.000 2.482 270 F HA 0.761 5.294 4.527 0.010 0.000 0.331 270 F C -0.241 175.574 175.800 0.026 0.000 1.115 270 F CA -0.104 57.939 58.000 0.072 0.000 0.955 270 F CB 2.194 41.234 39.000 0.067 0.000 1.136 270 F HN 0.495 nan 8.300 nan 0.000 0.452 271 T N 5.486 119.560 114.554 -0.801 0.000 2.876 271 T HA 0.649 5.004 4.350 0.009 0.000 0.289 271 T C -1.258 172.959 174.700 -0.805 0.000 1.014 271 T CA -0.598 61.152 62.100 -0.584 0.000 0.986 271 T CB 1.803 70.522 68.868 -0.248 0.000 1.021 271 T HN 0.367 nan 8.240 nan 0.000 0.458 272 V N 4.108 123.726 119.914 -0.493 0.000 2.487 272 V HA 0.484 4.610 4.120 0.009 0.000 0.298 272 V C -0.477 175.542 176.094 -0.125 0.000 1.028 272 V CA -0.994 61.101 62.300 -0.341 0.000 0.860 272 V CB 1.700 33.336 31.823 -0.311 0.000 0.991 272 V HN 0.733 nan 8.190 nan 0.000 0.427 273 I N 3.642 124.174 120.570 -0.064 0.000 2.315 273 I HA 0.399 4.574 4.170 0.009 0.000 0.291 273 I C 0.245 176.373 176.117 0.018 0.000 1.006 273 I CA 0.182 61.485 61.300 0.005 0.000 1.265 273 I CB 1.026 39.031 38.000 0.009 0.000 1.387 273 I HN 0.634 nan 8.210 nan 0.000 0.475 274 C N 5.322 124.632 119.300 0.017 0.000 2.564 274 C HA 0.403 4.869 4.460 0.009 0.000 0.381 274 C C 2.146 177.146 174.990 0.016 0.000 1.297 274 C CA -0.653 58.375 59.018 0.017 0.000 1.846 274 C CB 1.877 29.611 27.740 -0.009 0.000 2.198 274 C HN 0.899 nan 8.230 nan 0.000 0.507 275 R N 0.791 121.300 120.500 0.016 0.000 2.073 275 R HA -0.014 4.332 4.340 0.009 0.000 0.229 275 R C -0.089 176.209 176.300 -0.003 0.000 1.120 275 R CA 2.250 58.356 56.100 0.010 0.000 0.967 275 R CB 0.016 30.325 30.300 0.014 0.000 0.862 275 R HN 0.962 nan 8.270 nan 0.000 0.436 276 D N -3.473 116.918 120.400 -0.014 0.000 2.759 276 D HA 0.280 4.925 4.640 0.009 0.000 0.321 276 D C 0.029 176.297 176.300 -0.054 0.000 1.267 276 D CA -0.170 53.813 54.000 -0.029 0.000 0.933 276 D CB 0.460 41.246 40.800 -0.024 0.000 1.431 276 D HN -0.064 nan 8.370 nan 0.000 0.504 277 A N -0.462 122.317 122.820 -0.069 0.000 1.933 277 A HA -0.177 4.149 4.320 0.009 0.000 0.218 277 A C 1.824 179.354 177.584 -0.090 0.000 1.175 277 A CA 1.700 53.676 52.037 -0.103 0.000 0.628 277 A CB -0.872 18.067 19.000 -0.101 0.000 0.814 277 A HN 0.610 nan 8.150 nan 0.000 0.444 278 E N 0.118 120.280 120.200 -0.062 0.000 2.077 278 E HA -0.234 4.122 4.350 0.009 0.000 0.193 278 E C 1.975 178.547 176.600 -0.046 0.000 0.989 278 E CA 1.628 57.998 56.400 -0.050 0.000 0.800 278 E CB -0.212 29.468 29.700 -0.035 0.000 0.746 278 E HN 0.802 nan 8.360 nan 0.000 0.452 279 E N -0.113 120.064 120.200 -0.039 0.000 2.106 279 E HA -0.124 4.232 4.350 0.009 0.000 0.192 279 E C 1.944 178.517 176.600 -0.045 0.000 0.984 279 E CA 1.026 57.410 56.400 -0.027 0.000 0.806 279 E CB -0.135 29.561 29.700 -0.007 0.000 0.750 279 E HN 0.237 nan 8.360 nan 0.000 0.458 280 A N 0.877 123.653 122.820 -0.074 0.000 1.940 280 A HA -0.199 4.127 4.320 0.009 0.000 0.219 280 A C 2.101 179.615 177.584 -0.116 0.000 1.176 280 A CA 1.782 53.750 52.037 -0.115 0.000 0.631 280 A CB -0.354 18.536 19.000 -0.183 0.000 0.814 280 A HN 0.085 nan 8.150 nan 0.000 0.446 281 K N -0.346 119.995 120.400 -0.100 0.000 2.155 281 K HA 0.027 4.353 4.320 0.009 0.000 0.203 281 K C 2.198 178.760 176.600 -0.064 0.000 1.052 281 K CA 1.049 57.285 56.287 -0.085 0.000 0.948 281 K CB -0.150 32.307 32.500 -0.072 0.000 0.728 281 K HN 0.489 nan 8.250 nan 0.000 0.448 282 R N -0.493 119.974 120.500 -0.056 0.000 2.073 282 R HA -0.036 4.309 4.340 0.009 0.000 0.229 282 R C 2.099 178.360 176.300 -0.064 0.000 1.120 282 R CA 1.282 57.352 56.100 -0.050 0.000 0.967 282 R CB -0.428 29.848 30.300 -0.040 0.000 0.862 282 R HN -0.013 nan 8.270 nan 0.000 0.436 283 V N 1.374 121.251 119.914 -0.061 0.000 2.343 283 V HA -0.252 3.874 4.120 0.009 0.000 0.247 283 V C 2.340 178.379 176.094 -0.092 0.000 1.051 283 V CA 1.914 64.179 62.300 -0.059 0.000 1.036 283 V CB -0.483 31.312 31.823 -0.046 0.000 0.654 283 V HN 0.401 nan 8.190 nan 0.000 0.451 284 E N 0.689 120.834 120.200 -0.092 0.000 2.051 284 E HA -0.252 4.104 4.350 0.009 0.000 0.192 284 E C 2.399 178.975 176.600 -0.039 0.000 0.991 284 E CA 1.746 58.100 56.400 -0.077 0.000 0.799 284 E CB -0.174 29.479 29.700 -0.078 0.000 0.748 284 E HN 0.721 nan 8.360 nan 0.000 0.449 285 S N 0.167 115.846 115.700 -0.034 0.000 2.370 285 S HA -0.219 4.256 4.470 0.009 0.000 0.226 285 S C 1.972 176.581 174.600 0.016 0.000 1.033 285 S CA 1.125 59.318 58.200 -0.012 0.000 1.011 285 S CB -0.266 62.925 63.200 -0.015 0.000 0.852 285 S HN 0.241 nan 8.310 nan 0.000 0.457 286 Q N 1.007 120.816 119.800 0.015 0.000 2.123 286 Q HA 0.202 4.548 4.340 0.009 0.000 0.199 286 Q C 2.377 178.490 176.000 0.188 0.000 0.966 286 Q CA 0.931 56.786 55.803 0.087 0.000 0.845 286 Q CB -0.611 28.055 28.738 -0.121 0.000 0.907 286 Q HN 0.586 nan 8.270 nan 0.000 0.439 287 L N 0.378 121.669 121.223 0.114 0.000 2.083 287 L HA -0.196 4.150 4.340 0.009 0.000 0.209 287 L C 2.318 179.227 176.870 0.066 0.000 1.083 287 L CA 1.206 56.105 54.840 0.098 0.000 0.752 287 L CB -0.201 41.845 42.059 -0.022 0.000 0.899 287 L HN 0.139 nan 8.230 nan 0.000 0.433 288 K N 0.057 120.477 120.400 0.033 0.000 2.097 288 K HA -0.117 4.209 4.320 0.009 0.000 0.205 288 K C 1.978 178.577 176.600 -0.002 0.000 1.050 288 K CA 1.212 57.500 56.287 0.001 0.000 0.938 288 K CB -0.094 32.404 32.500 -0.004 0.000 0.718 288 K HN 0.198 nan 8.250 nan 0.000 0.442 289 I N 0.575 121.168 120.570 0.038 0.000 2.394 289 I HA -0.239 3.937 4.170 0.009 0.000 0.251 289 I C 2.041 178.182 176.117 0.041 0.000 1.136 289 I CA 0.599 61.925 61.300 0.044 0.000 1.425 289 I CB 0.013 38.064 38.000 0.085 0.000 1.079 289 I HN 0.134 nan 8.210 nan 0.000 0.425 290 L N 0.356 121.624 121.223 0.075 0.000 2.131 290 L HA -0.026 4.319 4.340 0.009 0.000 0.206 290 L C 2.141 178.991 176.870 -0.034 0.000 1.087 290 L CA 1.718 56.597 54.840 0.066 0.000 0.767 290 L CB -0.160 42.005 42.059 0.176 0.000 0.917 290 L HN 0.084 nan 8.230 nan 0.000 0.441 291 I N -1.184 119.328 120.570 -0.098 0.000 2.500 291 I HA -0.150 4.026 4.170 0.009 0.000 0.252 291 I C 2.608 178.487 176.117 -0.396 0.000 1.142 291 I CA 0.489 61.607 61.300 -0.303 0.000 1.451 291 I CB -0.297 37.524 38.000 -0.299 0.000 1.093 291 I HN 0.222 nan 8.210 nan 0.000 0.430 292 R N 1.271 121.635 120.500 -0.227 0.000 2.112 292 R HA -0.186 4.160 4.340 0.009 0.000 0.242 292 R C -0.733 175.464 176.300 -0.171 0.000 1.137 292 R CA 2.071 58.056 56.100 -0.191 0.000 0.944 292 R CB -1.314 28.917 30.300 -0.116 0.000 0.857 292 R HN 0.266 nan 8.270 nan 0.000 0.435 293 P HA 0.007 nan 4.420 nan 0.000 0.245 293 P C 0.695 177.951 177.300 -0.073 0.000 1.212 293 P CA 0.973 64.025 63.100 -0.079 0.000 0.774 293 P CB 0.076 31.747 31.700 -0.049 0.000 0.999 294 M N -1.331 118.189 119.600 -0.133 0.000 2.384 294 M HA 0.072 4.557 4.480 0.009 0.000 0.258 294 M C 1.005 177.329 176.300 0.041 0.000 1.130 294 M CA 1.501 56.765 55.300 -0.060 0.000 1.187 294 M CB 0.135 32.673 32.600 -0.105 0.000 1.307 294 M HN -0.013 nan 8.290 nan 0.000 0.468 295 Y N -4.184 116.107 120.300 -0.015 0.000 2.926 295 Y HA 0.511 5.066 4.550 0.008 0.000 0.279 295 Y C 0.938 176.816 175.900 -0.037 0.000 1.035 295 Y CA 0.115 58.203 58.100 -0.019 0.000 1.268 295 Y CB -0.118 38.336 38.460 -0.010 0.000 1.392 295 Y HN 0.231 nan 8.280 nan 0.000 0.585 296 S N 1.316 116.891 115.700 -0.210 0.000 1.480 296 S HA -0.319 4.157 4.470 0.009 0.000 0.244 296 S C -0.076 174.439 174.600 -0.141 0.000 0.702 296 S CA 2.130 60.227 58.200 -0.172 0.000 1.288 296 S CB -1.819 61.296 63.200 -0.141 0.000 1.411 296 S HN 1.107 nan 8.310 nan 0.000 0.505 297 N N 1.504 120.229 118.700 0.042 0.000 2.484 297 N HA 0.725 5.470 4.740 0.009 0.000 0.269 297 N C -3.264 172.431 175.510 0.307 0.000 1.237 297 N CA -1.209 51.911 53.050 0.117 0.000 0.838 297 N CB 1.676 40.168 38.487 0.009 0.000 1.593 297 N HN 0.340 nan 8.380 nan 0.000 0.485 298 P HA 0.401 nan 4.420 nan 0.000 0.278 298 P C -2.667 174.650 177.300 0.029 0.000 1.258 298 P CA -1.321 61.858 63.100 0.132 0.000 0.811 298 P CB 0.137 31.910 31.700 0.122 0.000 1.063 299 P HA 0.086 nan 4.420 nan 0.000 0.271 299 P C 1.129 178.369 177.300 -0.100 0.000 1.226 299 P CA 0.031 63.092 63.100 -0.065 0.000 0.765 299 P CB 0.416 32.059 31.700 -0.095 0.000 0.835 300 M N 2.200 121.754 119.600 -0.077 0.000 2.288 300 M HA -0.128 4.357 4.480 0.009 0.000 0.266 300 M C 1.330 177.544 176.300 -0.143 0.000 1.072 300 M CA 1.507 56.744 55.300 -0.104 0.000 1.132 300 M CB -0.854 31.712 32.600 -0.057 0.000 1.386 300 M HN 0.071 nan 8.290 nan 0.000 0.432 301 N N 1.332 119.958 118.700 -0.125 0.000 2.007 301 N HA -0.102 4.644 4.740 0.009 0.000 0.197 301 N C 1.962 177.368 175.510 -0.172 0.000 1.050 301 N CA 2.747 55.722 53.050 -0.125 0.000 0.856 301 N CB -0.741 37.692 38.487 -0.090 0.000 1.050 301 N HN 0.508 nan 8.380 nan 0.000 0.423 302 G N -0.445 108.235 108.800 -0.200 0.000 2.440 302 G HA2 -0.209 3.757 3.960 0.009 0.000 0.218 302 G HA3 -0.209 3.757 3.960 0.009 0.000 0.218 302 G C 1.541 176.206 174.900 -0.391 0.000 1.154 302 G CA 1.193 46.143 45.100 -0.251 0.000 0.767 302 G HN 0.523 nan 8.290 nan 0.000 0.552 303 A N 0.580 123.082 122.820 -0.529 0.000 1.933 303 A HA 0.024 4.350 4.320 0.009 0.000 0.218 303 A C 2.438 179.782 177.584 -0.400 0.000 1.175 303 A CA 1.572 53.109 52.037 -0.834 0.000 0.628 303 A CB -0.362 18.101 19.000 -0.895 0.000 0.814 303 A HN 0.357 nan 8.150 nan 0.000 0.444 304 R N -0.627 119.720 120.500 -0.254 0.000 2.081 304 R HA -0.043 4.303 4.340 0.009 0.000 0.235 304 R C 2.006 178.222 176.300 -0.139 0.000 1.131 304 R CA 1.570 57.583 56.100 -0.145 0.000 0.960 304 R CB -0.472 29.761 30.300 -0.112 0.000 0.856 304 R HN 0.581 nan 8.270 nan 0.000 0.436 305 I N 0.484 120.951 120.570 -0.170 0.000 2.113 305 I HA -0.284 3.891 4.170 0.009 0.000 0.238 305 I C 2.648 178.646 176.117 -0.198 0.000 1.070 305 I CA 1.426 62.628 61.300 -0.163 0.000 1.332 305 I CB -0.488 37.416 38.000 -0.159 0.000 1.044 305 I HN 0.185 nan 8.210 nan 0.000 0.402 306 A N -0.140 122.523 122.820 -0.261 0.000 1.908 306 A HA -0.285 4.040 4.320 0.009 0.000 0.218 306 A C 2.500 179.961 177.584 -0.206 0.000 1.181 306 A CA 2.458 54.299 52.037 -0.326 0.000 0.627 306 A CB -0.970 17.749 19.000 -0.467 0.000 0.818 306 A HN 0.446 nan 8.150 nan 0.000 0.445 307 S N -0.708 114.954 115.700 -0.064 0.000 2.368 307 S HA -0.103 4.372 4.470 0.009 0.000 0.225 307 S C 1.971 176.535 174.600 -0.060 0.000 1.030 307 S CA 1.372 59.565 58.200 -0.011 0.000 0.999 307 S CB -0.484 62.752 63.200 0.060 0.000 0.844 307 S HN 0.490 nan 8.310 nan 0.000 0.459 308 L N 0.725 121.902 121.223 -0.076 0.000 1.970 308 L HA -0.116 4.230 4.340 0.009 0.000 0.212 308 L C 2.461 179.287 176.870 -0.073 0.000 1.071 308 L CA 1.789 56.591 54.840 -0.064 0.000 0.751 308 L CB -0.553 41.468 42.059 -0.064 0.000 0.889 308 L HN 0.392 nan 8.230 nan 0.000 0.432 309 I N -0.352 120.146 120.570 -0.120 0.000 2.163 309 I HA -0.366 3.810 4.170 0.009 0.000 0.243 309 I C 2.414 178.467 176.117 -0.107 0.000 1.085 309 I CA 1.500 62.721 61.300 -0.132 0.000 1.347 309 I CB -0.286 37.556 38.000 -0.263 0.000 1.044 309 I HN 0.239 nan 8.210 nan 0.000 0.408 310 L N 0.204 121.333 121.223 -0.158 0.000 2.093 310 L HA -0.166 4.180 4.340 0.009 0.000 0.208 310 L C 1.962 178.812 176.870 -0.034 0.000 1.085 310 L CA 1.178 55.957 54.840 -0.101 0.000 0.755 310 L CB -0.592 41.378 42.059 -0.148 0.000 0.904 310 L HN 0.325 nan 8.230 nan 0.000 0.435 311 N N -1.132 117.547 118.700 -0.036 0.000 2.422 311 N HA 0.005 4.750 4.740 0.009 0.000 0.181 311 N C 0.100 175.610 175.510 0.000 0.000 1.080 311 N CA 0.445 53.489 53.050 -0.011 0.000 0.893 311 N CB 0.321 38.803 38.487 -0.009 0.000 0.973 311 N HN 0.205 nan 8.380 nan 0.000 0.456 312 T N 2.058 116.611 114.554 -0.001 0.000 2.801 312 T HA 0.236 4.592 4.350 0.009 0.000 0.306 312 T C -1.762 172.953 174.700 0.025 0.000 1.020 312 T CA -1.484 60.621 62.100 0.009 0.000 0.948 312 T CB 2.299 71.168 68.868 0.002 0.000 0.962 312 T HN -0.087 nan 8.240 nan 0.000 0.465 313 P HA -0.214 nan 4.420 nan 0.000 0.217 313 P C 1.582 178.909 177.300 0.044 0.000 1.162 313 P CA 1.041 64.163 63.100 0.036 0.000 0.901 313 P CB 0.339 32.055 31.700 0.027 0.000 0.793 314 E N -0.645 119.577 120.200 0.037 0.000 2.077 314 E HA -0.143 4.212 4.350 0.009 0.000 0.193 314 E C 1.925 178.558 176.600 0.055 0.000 0.989 314 E CA 1.199 57.623 56.400 0.040 0.000 0.800 314 E CB -1.041 28.677 29.700 0.030 0.000 0.746 314 E HN 0.142 nan 8.360 nan 0.000 0.452 315 L N -0.274 120.981 121.223 0.053 0.000 2.095 315 L HA -0.005 4.340 4.340 0.009 0.000 0.204 315 L C 2.778 179.726 176.870 0.130 0.000 1.080 315 L CA 1.100 55.980 54.840 0.068 0.000 0.759 315 L CB -0.390 41.686 42.059 0.028 0.000 0.914 315 L HN 0.123 nan 8.230 nan 0.000 0.439 316 R N 0.869 121.445 120.500 0.127 0.000 2.091 316 R HA -0.243 4.103 4.340 0.009 0.000 0.238 316 R C 2.295 178.739 176.300 0.240 0.000 1.136 316 R CA 1.838 58.072 56.100 0.224 0.000 0.959 316 R CB -0.044 30.353 30.300 0.162 0.000 0.856 316 R HN 0.180 nan 8.270 nan 0.000 0.437 317 K N 0.565 121.046 120.400 0.136 0.000 2.026 317 K HA -0.210 4.116 4.320 0.009 0.000 0.208 317 K C 2.011 178.665 176.600 0.090 0.000 1.048 317 K CA 1.919 58.259 56.287 0.088 0.000 0.929 317 K CB -0.095 32.439 32.500 0.055 0.000 0.713 317 K HN 0.232 nan 8.250 nan 0.000 0.439 318 E N -0.527 119.740 120.200 0.111 0.000 2.110 318 E HA -0.235 4.120 4.350 0.009 0.000 0.193 318 E C 1.723 178.418 176.600 0.158 0.000 0.988 318 E CA 1.322 57.788 56.400 0.111 0.000 0.804 318 E CB -0.240 29.522 29.700 0.103 0.000 0.745 318 E HN 0.487 nan 8.360 nan 0.000 0.458 319 W N 1.403 122.713 121.300 0.016 0.000 2.335 319 W HA -0.207 4.459 4.660 0.010 0.000 0.311 319 W C 1.713 178.246 176.519 0.025 0.000 1.213 319 W CA 1.697 59.053 57.345 0.019 0.000 1.274 319 W CB -0.616 28.854 29.460 0.016 0.000 1.148 319 W HN 0.086 nan 8.180 nan 0.000 0.498 320 L N -0.162 120.918 121.223 -0.239 0.000 2.131 320 L HA -0.243 4.103 4.340 0.009 0.000 0.210 320 L C 2.260 178.982 176.870 -0.247 0.000 1.092 320 L CA 1.201 55.794 54.840 -0.411 0.000 0.759 320 L CB -1.231 40.684 42.059 -0.240 0.000 0.903 320 L HN -0.116 nan 8.230 nan 0.000 0.435 321 V N -0.187 119.660 119.914 -0.112 0.000 2.323 321 V HA -0.226 3.899 4.120 0.009 0.000 0.244 321 V C 2.359 178.426 176.094 -0.044 0.000 1.041 321 V CA 1.713 63.979 62.300 -0.058 0.000 1.025 321 V CB -0.384 31.436 31.823 -0.006 0.000 0.656 321 V HN 0.452 nan 8.190 nan 0.000 0.451 322 E N -0.296 119.905 120.200 0.001 0.000 2.072 322 E HA -0.189 4.166 4.350 0.009 0.000 0.191 322 E C 2.280 178.888 176.600 0.014 0.000 0.985 322 E CA 1.375 57.824 56.400 0.083 0.000 0.801 322 E CB -0.323 29.493 29.700 0.194 0.000 0.750 322 E HN 0.411 nan 8.360 nan 0.000 0.452 323 V N 1.718 121.547 119.914 -0.142 0.000 2.343 323 V HA -0.280 3.846 4.120 0.009 0.000 0.247 323 V C 2.354 178.339 176.094 -0.183 0.000 1.051 323 V CA 1.953 64.145 62.300 -0.180 0.000 1.036 323 V CB -0.228 31.352 31.823 -0.407 0.000 0.654 323 V HN 0.162 nan 8.190 nan 0.000 0.451 324 K N -0.490 119.796 120.400 -0.190 0.000 2.057 324 K HA -0.137 4.189 4.320 0.009 0.000 0.207 324 K C 2.065 178.587 176.600 -0.129 0.000 1.049 324 K CA 1.591 57.784 56.287 -0.157 0.000 0.931 324 K CB -0.700 31.721 32.500 -0.132 0.000 0.714 324 K HN 0.594 nan 8.250 nan 0.000 0.440 325 G N 1.141 109.885 108.800 -0.093 0.000 2.440 325 G HA2 -0.265 3.700 3.960 0.009 0.000 0.218 325 G HA3 -0.265 3.700 3.960 0.009 0.000 0.218 325 G C 1.464 176.308 174.900 -0.094 0.000 1.154 325 G CA 0.903 45.964 45.100 -0.066 0.000 0.767 325 G HN 0.210 nan 8.290 nan 0.000 0.552 326 M N 0.674 120.177 119.600 -0.161 0.000 2.077 326 M HA 0.006 4.491 4.480 0.009 0.000 0.261 326 M C 3.142 179.233 176.300 -0.349 0.000 1.070 326 M CA 1.436 56.531 55.300 -0.342 0.000 1.125 326 M CB -0.404 31.865 32.600 -0.552 0.000 1.339 326 M HN 0.310 nan 8.290 nan 0.000 0.409 327 A N 0.661 123.242 122.820 -0.397 0.000 1.892 327 A HA -0.221 4.104 4.320 0.009 0.000 0.218 327 A C 1.697 179.149 177.584 -0.219 0.000 1.188 327 A CA 2.266 54.068 52.037 -0.393 0.000 0.631 327 A CB -0.900 17.924 19.000 -0.293 0.000 0.822 327 A HN 0.426 nan 8.150 nan 0.000 0.447 328 D N -0.987 119.323 120.400 -0.151 0.000 2.144 328 D HA -0.145 4.500 4.640 0.009 0.000 0.199 328 D C 2.061 178.322 176.300 -0.064 0.000 0.984 328 D CA 1.250 55.194 54.000 -0.093 0.000 0.834 328 D CB -0.341 40.415 40.800 -0.074 0.000 0.955 328 D HN 0.507 nan 8.370 nan 0.000 0.465 329 R N 0.214 120.691 120.500 -0.039 0.000 2.115 329 R HA -0.082 4.263 4.340 0.009 0.000 0.230 329 R C 2.037 178.332 176.300 -0.009 0.000 1.111 329 R CA 0.619 56.720 56.100 0.001 0.000 0.976 329 R CB 0.012 30.358 30.300 0.077 0.000 0.870 329 R HN 0.102 nan 8.270 nan 0.000 0.445 330 I N 0.876 121.431 120.570 -0.025 0.000 2.163 330 I HA -0.260 3.915 4.170 0.009 0.000 0.240 330 I C 2.364 178.448 176.117 -0.056 0.000 1.081 330 I CA 1.355 62.628 61.300 -0.046 0.000 1.353 330 I CB -0.909 37.023 38.000 -0.114 0.000 1.054 330 I HN 0.223 nan 8.210 nan 0.000 0.407 331 I N 0.303 120.831 120.570 -0.071 0.000 2.286 331 I HA -0.307 3.868 4.170 0.009 0.000 0.248 331 I C 2.803 178.895 176.117 -0.043 0.000 1.115 331 I CA 1.342 62.609 61.300 -0.055 0.000 1.392 331 I CB -0.214 37.749 38.000 -0.062 0.000 1.065 331 I HN 0.219 nan 8.210 nan 0.000 0.418 332 S N 0.543 116.217 115.700 -0.042 0.000 2.368 332 S HA -0.169 4.307 4.470 0.009 0.000 0.224 332 S C 2.130 176.708 174.600 -0.037 0.000 1.029 332 S CA 1.174 59.352 58.200 -0.037 0.000 0.988 332 S CB 0.009 63.188 63.200 -0.034 0.000 0.838 332 S HN 0.232 nan 8.310 nan 0.000 0.462 333 M N 0.966 120.543 119.600 -0.038 0.000 2.175 333 M HA 0.030 4.515 4.480 0.009 0.000 0.264 333 M C 2.230 178.502 176.300 -0.047 0.000 1.063 333 M CA 1.233 56.508 55.300 -0.042 0.000 1.119 333 M CB -1.284 31.291 32.600 -0.041 0.000 1.377 333 M HN 0.343 nan 8.290 nan 0.000 0.415 334 R N -0.437 120.038 120.500 -0.042 0.000 2.070 334 R HA -0.098 4.248 4.340 0.009 0.000 0.233 334 R C 2.310 178.583 176.300 -0.045 0.000 1.137 334 R CA 1.983 58.059 56.100 -0.040 0.000 0.945 334 R CB -0.618 29.667 30.300 -0.024 0.000 0.845 334 R HN 0.327 nan 8.270 nan 0.000 0.430 335 T N 1.236 115.768 114.554 -0.037 0.000 2.652 335 T HA -0.212 4.144 4.350 0.009 0.000 0.267 335 T C 1.820 176.494 174.700 -0.043 0.000 1.039 335 T CA 1.552 63.632 62.100 -0.034 0.000 1.153 335 T CB -0.211 68.640 68.868 -0.029 0.000 0.863 335 T HN 0.371 nan 8.240 nan 0.000 0.428 336 Q N 0.195 119.967 119.800 -0.046 0.000 2.170 336 Q HA -0.039 4.306 4.340 0.009 0.000 0.203 336 Q C 2.348 178.305 176.000 -0.072 0.000 0.976 336 Q CA 0.923 56.695 55.803 -0.051 0.000 0.858 336 Q CB -0.348 28.364 28.738 -0.043 0.000 0.907 336 Q HN 0.351 nan 8.270 nan 0.000 0.433 337 L N 0.064 121.233 121.223 -0.090 0.000 2.027 337 L HA -0.135 4.211 4.340 0.009 0.000 0.206 337 L C 2.090 178.856 176.870 -0.175 0.000 1.074 337 L CA 1.470 56.225 54.840 -0.141 0.000 0.745 337 L CB -0.524 41.442 42.059 -0.155 0.000 0.898 337 L HN -0.038 nan 8.230 nan 0.000 0.433 338 V N -0.508 119.329 119.914 -0.129 0.000 2.343 338 V HA -0.284 3.842 4.120 0.009 0.000 0.247 338 V C 2.853 178.906 176.094 -0.069 0.000 1.051 338 V CA 1.877 64.121 62.300 -0.094 0.000 1.036 338 V CB -0.926 30.887 31.823 -0.017 0.000 0.654 338 V HN 0.731 nan 8.190 nan 0.000 0.451 339 S N 0.579 116.244 115.700 -0.057 0.000 2.356 339 S HA -0.242 4.234 4.470 0.009 0.000 0.223 339 S C 1.903 176.466 174.600 -0.062 0.000 1.032 339 S CA 1.918 60.091 58.200 -0.044 0.000 1.005 339 S CB -0.520 62.658 63.200 -0.037 0.000 0.867 339 S HN 0.659 nan 8.310 nan 0.000 0.449 340 N N 1.278 119.928 118.700 -0.083 0.000 2.188 340 N HA 0.021 4.766 4.740 0.009 0.000 0.184 340 N C 1.795 177.230 175.510 -0.125 0.000 1.018 340 N CA 1.136 54.133 53.050 -0.090 0.000 0.858 340 N CB -0.523 37.914 38.487 -0.083 0.000 0.989 340 N HN 0.418 nan 8.380 nan 0.000 0.426 341 L N 1.125 122.241 121.223 -0.178 0.000 2.141 341 L HA -0.094 4.251 4.340 0.009 0.000 0.209 341 L C 2.308 179.091 176.870 -0.146 0.000 1.094 341 L CA 1.048 55.748 54.840 -0.234 0.000 0.763 341 L CB -0.086 41.693 42.059 -0.466 0.000 0.908 341 L HN 0.079 nan 8.230 nan 0.000 0.437 342 K N -0.001 120.354 120.400 -0.075 0.000 2.001 342 K HA -0.218 4.108 4.320 0.009 0.000 0.208 342 K C 2.133 178.689 176.600 -0.075 0.000 1.048 342 K CA 1.241 57.508 56.287 -0.033 0.000 0.932 342 K CB -0.117 32.382 32.500 -0.002 0.000 0.715 342 K HN 0.093 nan 8.250 nan 0.000 0.437 343 K N 1.145 121.501 120.400 -0.073 0.000 2.281 343 K HA -0.175 4.151 4.320 0.009 0.000 0.203 343 K C 1.224 177.770 176.600 -0.090 0.000 1.046 343 K CA 1.308 57.556 56.287 -0.065 0.000 0.938 343 K CB 0.177 32.647 32.500 -0.050 0.000 0.737 343 K HN 0.079 nan 8.250 nan 0.000 0.458 344 E N -0.410 119.696 120.200 -0.157 0.000 2.435 344 E HA -0.024 4.332 4.350 0.009 0.000 0.195 344 E C 0.945 177.309 176.600 -0.393 0.000 1.029 344 E CA 0.869 57.131 56.400 -0.231 0.000 0.865 344 E CB 0.406 29.928 29.700 -0.297 0.000 0.833 344 E HN 0.628 nan 8.360 nan 0.000 0.510 345 G N 1.828 110.443 108.800 -0.309 0.000 2.141 345 G HA2 -0.258 3.708 3.960 0.009 0.000 0.231 345 G HA3 -0.258 3.708 3.960 0.009 0.000 0.231 345 G C 0.375 175.134 174.900 -0.234 0.000 0.984 345 G CA 0.523 45.499 45.100 -0.206 0.000 0.660 345 G HN 0.271 nan 8.290 nan 0.000 0.525 346 S N 0.329 115.803 115.700 -0.377 0.000 2.533 346 S HA 0.510 4.985 4.470 0.009 0.000 0.282 346 S C 1.664 176.306 174.600 0.071 0.000 1.304 346 S CA 0.947 59.142 58.200 -0.008 0.000 1.063 346 S CB 0.977 64.306 63.200 0.216 0.000 0.881 346 S HN 1.536 nan 8.310 nan 0.000 0.493 347 S N 4.076 119.778 115.700 0.003 0.000 2.556 347 S HA 0.184 4.659 4.470 0.009 0.000 0.216 347 S C 0.530 175.036 174.600 -0.157 0.000 0.970 347 S CA -0.425 57.722 58.200 -0.089 0.000 0.912 347 S CB -0.254 62.873 63.200 -0.122 0.000 0.790 347 S HN 0.826 nan 8.310 nan 0.000 0.504 348 H N 2.372 121.460 119.070 0.030 0.000 2.603 348 H HA 0.329 4.891 4.556 0.009 0.000 0.370 348 H C -0.120 175.035 175.328 -0.289 0.000 1.225 348 H CA -0.095 55.828 56.048 -0.209 0.000 1.410 348 H CB 0.326 29.787 29.762 -0.501 0.000 1.495 348 H HN 0.263 nan 8.280 nan 0.000 0.602 349 N N 0.992 119.568 118.700 -0.207 0.000 2.414 349 N HA -0.017 4.728 4.740 0.009 0.000 0.256 349 N C -0.593 174.779 175.510 -0.230 0.000 1.029 349 N CA -0.222 52.751 53.050 -0.129 0.000 0.948 349 N CB 0.151 38.606 38.487 -0.054 0.000 1.102 349 N HN 0.504 nan 8.380 nan 0.000 0.496 350 W N 1.798 123.162 121.300 0.107 0.000 2.966 350 W HA 0.168 4.833 4.660 0.009 0.000 0.406 350 W C 1.696 178.126 176.519 -0.149 0.000 1.027 350 W CA -0.427 56.891 57.345 -0.046 0.000 1.930 350 W CB 0.391 29.809 29.460 -0.069 0.000 1.144 350 W HN 0.642 nan 8.180 nan 0.000 0.626 351 Q N 0.160 120.053 119.800 0.156 0.000 2.291 351 Q HA -0.263 4.083 4.340 0.009 0.000 0.206 351 Q C 1.542 177.601 176.000 0.099 0.000 0.976 351 Q CA 2.284 58.149 55.803 0.102 0.000 0.875 351 Q CB -0.646 28.143 28.738 0.085 0.000 0.927 351 Q HN 0.616 nan 8.270 nan 0.000 0.450 352 H N -0.368 118.773 119.070 0.120 0.000 2.421 352 H HA -0.033 4.528 4.556 0.009 0.000 0.298 352 H C 1.778 177.198 175.328 0.154 0.000 1.087 352 H CA 1.333 57.456 56.048 0.124 0.000 1.330 352 H CB -0.349 29.495 29.762 0.136 0.000 1.388 352 H HN 0.241 nan 8.280 nan 0.000 0.526 353 I N 1.437 121.892 120.570 -0.193 0.000 2.264 353 I HA -0.234 3.942 4.170 0.009 0.000 0.248 353 I C 2.029 178.149 176.117 0.006 0.000 1.111 353 I CA 1.879 63.135 61.300 -0.074 0.000 1.382 353 I CB -0.377 37.556 38.000 -0.111 0.000 1.060 353 I HN 0.612 nan 8.210 nan 0.000 0.418 354 T N -3.612 110.949 114.554 0.012 0.000 3.051 354 T HA 0.021 4.376 4.350 0.009 0.000 0.255 354 T C 1.355 176.076 174.700 0.035 0.000 1.085 354 T CA 0.287 62.398 62.100 0.018 0.000 1.109 354 T CB -0.117 68.757 68.868 0.010 0.000 0.921 354 T HN 0.132 nan 8.240 nan 0.000 0.488 355 D N 1.579 122.015 120.400 0.060 0.000 2.277 355 D HA 0.070 4.715 4.640 0.009 0.000 0.208 355 D C 0.959 177.306 176.300 0.080 0.000 0.962 355 D CA 0.514 54.552 54.000 0.064 0.000 0.865 355 D CB -0.069 40.777 40.800 0.077 0.000 0.939 355 D HN 0.555 nan 8.370 nan 0.000 0.510 356 Q N -0.003 119.859 119.800 0.102 0.000 2.354 356 Q HA 0.460 4.806 4.340 0.009 0.000 0.244 356 Q C -0.224 175.827 176.000 0.084 0.000 0.969 356 Q CA 0.111 55.986 55.803 0.120 0.000 0.885 356 Q CB 1.717 30.555 28.738 0.166 0.000 1.241 356 Q HN 0.075 nan 8.270 nan 0.000 0.461 357 I N 0.686 121.312 120.570 0.093 0.000 2.545 357 I HA 0.593 4.768 4.170 0.009 0.000 0.292 357 I C 0.279 176.425 176.117 0.048 0.000 1.040 357 I CA -0.100 61.240 61.300 0.066 0.000 1.068 357 I CB 2.026 40.085 38.000 0.098 0.000 1.251 357 I HN 0.829 nan 8.210 nan 0.000 0.424 358 G N 4.904 113.699 108.800 -0.008 0.000 2.582 358 G HA2 -0.227 3.738 3.960 0.009 0.000 0.222 358 G HA3 -0.227 3.738 3.960 0.009 0.000 0.222 358 G C 0.278 175.132 174.900 -0.076 0.000 1.311 358 G CA 0.043 45.111 45.100 -0.054 0.000 0.915 358 G HN 0.837 nan 8.290 nan 0.000 0.528 359 M N -1.050 118.470 119.600 -0.134 0.000 2.419 359 M HA 0.452 4.937 4.480 0.009 0.000 0.264 359 M C 0.160 176.189 176.300 -0.452 0.000 1.082 359 M CA 1.057 56.187 55.300 -0.284 0.000 1.119 359 M CB 0.053 32.526 32.600 -0.213 0.000 1.398 359 M HN 0.301 nan 8.290 nan 0.000 0.453 360 F N 0.788 120.763 119.950 0.042 0.000 2.450 360 F HA 0.516 5.048 4.527 0.009 0.000 0.332 360 F C -0.188 175.679 175.800 0.111 0.000 1.093 360 F CA -1.378 56.669 58.000 0.078 0.000 1.003 360 F CB 1.486 40.525 39.000 0.066 0.000 1.151 360 F HN 0.048 nan 8.300 nan 0.000 0.474 361 C N 4.629 124.148 119.300 0.365 0.000 2.481 361 C HA 0.623 5.088 4.460 0.009 0.000 0.324 361 C C -1.104 174.144 174.990 0.429 0.000 1.170 361 C CA -0.957 58.253 59.018 0.320 0.000 1.361 361 C CB -0.386 27.478 27.740 0.206 0.000 1.977 361 C HN 0.633 nan 8.230 nan 0.000 0.459 362 F N 5.179 125.224 119.950 0.158 0.000 2.404 362 F HA 0.293 4.825 4.527 0.009 0.000 0.359 362 F C 1.909 177.878 175.800 0.282 0.000 1.134 362 F CA 0.107 58.182 58.000 0.125 0.000 1.160 362 F CB 1.514 40.469 39.000 -0.075 0.000 1.186 362 F HN 0.820 nan 8.300 nan 0.000 0.526 363 T N -0.364 114.356 114.554 0.278 0.000 2.985 363 T HA 0.185 4.541 4.350 0.009 0.000 0.266 363 T C 1.760 176.728 174.700 0.447 0.000 1.076 363 T CA 0.825 63.172 62.100 0.412 0.000 1.135 363 T CB -0.217 68.802 68.868 0.253 0.000 0.890 363 T HN 0.938 nan 8.240 nan 0.000 0.480 364 G N 1.128 110.034 108.800 0.177 0.000 2.195 364 G HA2 -0.205 3.761 3.960 0.009 0.000 0.246 364 G HA3 -0.205 3.761 3.960 0.009 0.000 0.246 364 G C 0.047 174.955 174.900 0.014 0.000 0.984 364 G CA 0.044 45.178 45.100 0.057 0.000 0.633 364 G HN 0.636 nan 8.290 nan 0.000 0.525 365 L N 0.647 121.908 121.223 0.064 0.000 2.499 365 L HA 0.268 4.613 4.340 0.009 0.000 0.281 365 L C 1.116 177.972 176.870 -0.024 0.000 1.234 365 L CA 0.429 55.290 54.840 0.036 0.000 0.839 365 L CB 0.339 42.431 42.059 0.055 0.000 1.104 365 L HN 0.162 nan 8.230 nan 0.000 0.500 366 K N 2.863 123.250 120.400 -0.022 0.000 2.106 366 K HA 0.259 4.584 4.320 0.009 0.000 0.246 366 K C -1.670 174.917 176.600 -0.021 0.000 0.987 366 K CA -1.579 54.692 56.287 -0.027 0.000 0.904 366 K CB 0.906 33.393 32.500 -0.022 0.000 1.071 366 K HN 0.212 nan 8.250 nan 0.000 0.453 367 P HA -0.278 nan 4.420 nan 0.000 0.215 367 P C 0.797 178.096 177.300 -0.002 0.000 1.163 367 P CA 1.498 64.592 63.100 -0.011 0.000 0.894 367 P CB 0.128 31.825 31.700 -0.006 0.000 0.791 368 E N 0.407 120.607 120.200 0.000 0.000 2.209 368 E HA -0.232 4.124 4.350 0.009 0.000 0.196 368 E C 1.756 178.360 176.600 0.008 0.000 0.993 368 E CA 1.261 57.664 56.400 0.006 0.000 0.819 368 E CB -1.068 28.635 29.700 0.005 0.000 0.745 368 E HN 0.486 nan 8.360 nan 0.000 0.477 369 Q N 0.870 120.671 119.800 0.003 0.000 2.096 369 Q HA -0.007 4.339 4.340 0.009 0.000 0.197 369 Q C 2.599 178.599 176.000 0.000 0.000 0.964 369 Q CA 1.214 57.019 55.803 0.004 0.000 0.838 369 Q CB -0.290 28.449 28.738 0.001 0.000 0.906 369 Q HN 0.130 nan 8.270 nan 0.000 0.444 370 V N 2.034 121.945 119.914 -0.005 0.000 2.287 370 V HA -0.279 3.847 4.120 0.009 0.000 0.248 370 V C 2.106 178.201 176.094 0.002 0.000 1.053 370 V CA 2.099 64.394 62.300 -0.008 0.000 1.027 370 V CB -0.570 31.248 31.823 -0.008 0.000 0.646 370 V HN 0.355 nan 8.190 nan 0.000 0.447 371 E N -0.426 119.781 120.200 0.011 0.000 2.058 371 E HA -0.232 4.123 4.350 0.009 0.000 0.194 371 E C 2.539 179.152 176.600 0.021 0.000 0.997 371 E CA 1.289 57.700 56.400 0.019 0.000 0.801 371 E CB -0.178 29.534 29.700 0.021 0.000 0.746 371 E HN 0.483 nan 8.360 nan 0.000 0.450 372 R N 0.349 120.867 120.500 0.029 0.000 2.081 372 R HA -0.118 4.227 4.340 0.009 0.000 0.235 372 R C 2.534 178.900 176.300 0.109 0.000 1.131 372 R CA 0.851 56.985 56.100 0.057 0.000 0.960 372 R CB -0.359 29.979 30.300 0.064 0.000 0.856 372 R HN 0.231 nan 8.270 nan 0.000 0.436 373 L N 0.072 121.341 121.223 0.076 0.000 2.012 373 L HA -0.219 4.127 4.340 0.009 0.000 0.210 373 L C 2.288 179.179 176.870 0.035 0.000 1.073 373 L CA 1.688 56.574 54.840 0.076 0.000 0.748 373 L CB -0.566 41.471 42.059 -0.037 0.000 0.891 373 L HN 0.311 nan 8.230 nan 0.000 0.431 374 T N -1.246 113.275 114.554 -0.055 0.000 2.701 374 T HA -0.157 4.198 4.350 0.009 0.000 0.263 374 T C 1.900 176.522 174.700 -0.130 0.000 1.040 374 T CA 0.970 62.949 62.100 -0.202 0.000 1.147 374 T CB -0.061 68.731 68.868 -0.126 0.000 0.865 374 T HN 0.050 nan 8.240 nan 0.000 0.426 375 K N 1.469 121.849 120.400 -0.033 0.000 2.026 375 K HA -0.035 4.291 4.320 0.009 0.000 0.208 375 K C 2.265 178.829 176.600 -0.060 0.000 1.048 375 K CA 1.375 57.649 56.287 -0.021 0.000 0.929 375 K CB -0.200 32.297 32.500 -0.005 0.000 0.713 375 K HN 0.545 nan 8.250 nan 0.000 0.439 376 E N -1.743 118.400 120.200 -0.095 0.000 2.415 376 E HA 0.064 4.420 4.350 0.009 0.000 0.197 376 E C 0.802 177.069 176.600 -0.555 0.000 1.007 376 E CA 0.394 56.600 56.400 -0.324 0.000 0.890 376 E CB 0.208 29.612 29.700 -0.492 0.000 0.891 376 E HN 0.237 nan 8.360 nan 0.000 0.496 377 F N -0.028 119.909 119.950 -0.022 0.000 2.767 377 F HA 0.254 4.787 4.527 0.009 0.000 0.323 377 F C 0.586 176.455 175.800 0.115 0.000 1.091 377 F CA -0.254 57.775 58.000 0.049 0.000 1.192 377 F CB 0.931 39.855 39.000 -0.127 0.000 1.056 377 F HN -0.296 nan 8.300 nan 0.000 0.571 378 S N 1.224 116.972 115.700 0.080 0.000 3.748 378 S HA -0.188 4.287 4.470 0.009 0.000 0.329 378 S C -0.082 174.472 174.600 -0.078 0.000 1.104 378 S CA 0.160 58.338 58.200 -0.037 0.000 0.954 378 S CB -1.930 61.370 63.200 0.166 0.000 0.910 378 S HN 0.294 nan 8.310 nan 0.000 0.494 379 I N 1.895 122.358 120.570 -0.179 0.000 2.328 379 I HA 0.362 4.538 4.170 0.009 0.000 0.287 379 I C -0.327 175.623 176.117 -0.277 0.000 1.012 379 I CA -0.495 60.749 61.300 -0.094 0.000 1.195 379 I CB 0.736 38.718 38.000 -0.031 0.000 1.350 379 I HN 0.135 nan 8.210 nan 0.000 0.464 380 Y N 7.677 128.052 120.300 0.124 0.000 2.326 380 Y HA 0.649 5.205 4.550 0.010 0.000 0.337 380 Y C 0.392 176.309 175.900 0.028 0.000 1.023 380 Y CA -0.645 57.508 58.100 0.089 0.000 1.143 380 Y CB 1.173 39.714 38.460 0.135 0.000 1.183 380 Y HN 0.491 nan 8.280 nan 0.000 0.485 381 M N -0.120 119.575 119.600 0.159 0.000 2.773 381 M HA 0.612 5.097 4.480 0.009 0.000 0.270 381 M C -0.885 175.465 176.300 0.084 0.000 1.238 381 M CA -1.133 54.224 55.300 0.096 0.000 0.832 381 M CB 1.915 34.544 32.600 0.048 0.000 1.672 381 M HN 0.425 nan 8.290 nan 0.000 0.480 382 T N -1.636 112.953 114.554 0.058 0.000 2.899 382 T HA 0.350 4.706 4.350 0.009 0.000 0.295 382 T C 0.518 175.218 174.700 0.000 0.000 1.033 382 T CA -0.571 61.551 62.100 0.036 0.000 1.084 382 T CB 1.290 70.177 68.868 0.032 0.000 0.979 382 T HN 0.845 nan 8.240 nan 0.000 0.532 383 K N 0.437 120.836 120.400 -0.000 0.000 2.519 383 K HA -0.074 4.251 4.320 0.009 0.000 0.196 383 K C 1.391 177.954 176.600 -0.062 0.000 1.041 383 K CA 0.942 57.218 56.287 -0.018 0.000 0.954 383 K CB -0.046 32.454 32.500 -0.000 0.000 0.774 383 K HN 0.750 nan 8.250 nan 0.000 0.480 384 D N -1.428 118.912 120.400 -0.101 0.000 2.340 384 D HA 0.017 4.663 4.640 0.009 0.000 0.220 384 D C 1.042 177.086 176.300 -0.426 0.000 1.039 384 D CA 0.715 54.586 54.000 -0.215 0.000 0.866 384 D CB 0.065 40.773 40.800 -0.155 0.000 0.913 384 D HN 0.159 nan 8.370 nan 0.000 0.523 385 G N 0.858 109.497 108.800 -0.269 0.000 2.159 385 G HA2 -0.341 3.624 3.960 0.009 0.000 0.256 385 G HA3 -0.341 3.624 3.960 0.009 0.000 0.256 385 G C 0.237 174.987 174.900 -0.250 0.000 0.977 385 G CA 0.085 45.043 45.100 -0.237 0.000 0.652 385 G HN 0.588 nan 8.290 nan 0.000 0.531 386 R N 0.695 121.035 120.500 -0.265 0.000 2.298 386 R HA 0.602 4.948 4.340 0.009 0.000 0.310 386 R C 0.664 177.028 176.300 0.106 0.000 1.068 386 R CA -0.220 55.874 56.100 -0.010 0.000 0.957 386 R CB 0.145 30.528 30.300 0.139 0.000 1.003 386 R HN 0.692 nan 8.270 nan 0.000 0.454 387 I N -0.090 120.589 120.570 0.182 0.000 2.785 387 I HA 0.411 4.587 4.170 0.009 0.000 0.302 387 I C -0.686 175.578 176.117 0.244 0.000 1.069 387 I CA -0.815 60.581 61.300 0.160 0.000 1.045 387 I CB 2.343 40.391 38.000 0.080 0.000 1.236 387 I HN 0.433 nan 8.210 nan 0.000 0.429 388 S N 3.495 119.310 115.700 0.191 0.000 2.422 388 S HA 0.342 4.818 4.470 0.009 0.000 0.298 388 S C 0.781 175.385 174.600 0.006 0.000 1.118 388 S CA -0.677 57.590 58.200 0.112 0.000 1.083 388 S CB 1.207 64.482 63.200 0.126 0.000 0.971 388 S HN 0.554 nan 8.310 nan 0.000 0.478 389 V N 5.560 125.455 119.914 -0.031 0.000 2.867 389 V HA -0.113 4.012 4.120 0.009 0.000 0.260 389 V C 2.668 178.731 176.094 -0.052 0.000 1.099 389 V CA 1.935 64.215 62.300 -0.033 0.000 1.122 389 V CB -1.396 30.410 31.823 -0.028 0.000 0.708 389 V HN 0.947 nan 8.190 nan 0.000 0.490 390 A N 0.850 123.630 122.820 -0.067 0.000 2.019 390 A HA -0.053 4.272 4.320 0.009 0.000 0.219 390 A C 2.296 179.801 177.584 -0.132 0.000 1.164 390 A CA 1.626 53.600 52.037 -0.104 0.000 0.644 390 A CB -0.783 18.173 19.000 -0.073 0.000 0.805 390 A HN 0.548 nan 8.150 nan 0.000 0.449 391 G N -0.991 107.756 108.800 -0.088 0.000 2.744 391 G HA2 0.304 4.269 3.960 0.009 0.000 0.211 391 G HA3 0.304 4.269 3.960 0.009 0.000 0.211 391 G C 0.381 175.244 174.900 -0.061 0.000 1.143 391 G CA 0.627 45.676 45.100 -0.085 0.000 0.788 391 G HN 0.280 nan 8.290 nan 0.000 0.534 392 V N 0.569 120.449 119.914 -0.057 0.000 2.481 392 V HA 0.748 4.874 4.120 0.009 0.000 0.286 392 V C 0.278 176.342 176.094 -0.050 0.000 1.042 392 V CA -0.552 61.724 62.300 -0.040 0.000 0.928 392 V CB 1.105 32.904 31.823 -0.040 0.000 0.986 392 V HN 0.356 nan 8.190 nan 0.000 0.462 393 A N 2.847 125.648 122.820 -0.031 0.000 2.479 393 A HA 0.660 4.985 4.320 0.009 0.000 0.296 393 A C 0.966 178.537 177.584 -0.021 0.000 1.121 393 A CA -0.197 51.819 52.037 -0.035 0.000 0.743 393 A CB 1.548 20.529 19.000 -0.033 0.000 1.323 393 A HN 0.660 nan 8.150 nan 0.000 0.415 394 S N 0.330 116.015 115.700 -0.025 0.000 2.387 394 S HA -0.178 4.297 4.470 0.009 0.000 0.230 394 S C 1.890 176.484 174.600 -0.010 0.000 1.035 394 S CA 2.256 60.444 58.200 -0.019 0.000 1.014 394 S CB -0.289 62.898 63.200 -0.022 0.000 0.836 394 S HN 0.986 nan 8.310 nan 0.000 0.466 395 S N 1.972 117.668 115.700 -0.007 0.000 2.527 395 S HA 0.001 4.477 4.470 0.009 0.000 0.222 395 S C 1.176 175.786 174.600 0.017 0.000 0.985 395 S CA 0.794 58.994 58.200 -0.000 0.000 0.921 395 S CB -0.268 62.928 63.200 -0.007 0.000 0.772 395 S HN 0.769 nan 8.310 nan 0.000 0.529 396 N N -0.000 118.719 118.700 0.032 0.000 2.168 396 N HA 0.128 4.874 4.740 0.009 0.000 0.216 396 N C 1.070 176.635 175.510 0.092 0.000 1.259 396 N CA 0.203 53.305 53.050 0.085 0.000 0.902 396 N CB -0.400 38.143 38.487 0.094 0.000 1.079 396 N HN 0.166 nan 8.380 nan 0.000 0.507 397 V N 0.808 120.741 119.914 0.032 0.000 2.469 397 V HA -0.078 4.048 4.120 0.009 0.000 0.251 397 V C 1.972 178.064 176.094 -0.003 0.000 1.064 397 V CA 2.448 64.746 62.300 -0.004 0.000 1.066 397 V CB -1.019 30.787 31.823 -0.029 0.000 0.667 397 V HN 0.467 nan 8.190 nan 0.000 0.461 398 G N -1.683 107.135 108.800 0.030 0.000 2.404 398 G HA2 -0.331 3.634 3.960 0.009 0.000 0.215 398 G HA3 -0.331 3.634 3.960 0.009 0.000 0.215 398 G C 1.504 176.456 174.900 0.087 0.000 1.174 398 G CA 1.082 46.203 45.100 0.035 0.000 0.780 398 G HN 0.617 nan 8.290 nan 0.000 0.537 399 Y N 0.915 121.217 120.300 0.003 0.000 2.145 399 Y HA -0.085 4.470 4.550 0.009 0.000 0.286 399 Y C 2.470 178.380 175.900 0.016 0.000 1.145 399 Y CA 1.500 59.629 58.100 0.048 0.000 1.148 399 Y CB -0.450 38.044 38.460 0.057 0.000 0.981 399 Y HN 0.134 nan 8.280 nan 0.000 0.507 400 L N 0.757 121.940 121.223 -0.067 0.000 2.012 400 L HA -0.121 4.225 4.340 0.009 0.000 0.210 400 L C 2.445 179.147 176.870 -0.280 0.000 1.073 400 L CA 2.327 57.039 54.840 -0.214 0.000 0.748 400 L CB -1.488 40.508 42.059 -0.106 0.000 0.891 400 L HN 0.262 nan 8.230 nan 0.000 0.431 401 A N -1.399 121.302 122.820 -0.198 0.000 1.902 401 A HA -0.303 4.022 4.320 0.009 0.000 0.217 401 A C 2.284 179.753 177.584 -0.192 0.000 1.181 401 A CA 1.793 53.692 52.037 -0.230 0.000 0.623 401 A CB -1.100 17.796 19.000 -0.173 0.000 0.818 401 A HN 0.762 nan 8.150 nan 0.000 0.443 402 H N 0.223 119.159 119.070 -0.223 0.000 2.290 402 H HA -0.040 4.522 4.556 0.009 0.000 0.298 402 H C 2.175 177.293 175.328 -0.349 0.000 1.087 402 H CA 2.367 58.306 56.048 -0.183 0.000 1.291 402 H CB -0.461 29.234 29.762 -0.113 0.000 1.369 402 H HN 0.364 nan 8.280 nan 0.000 0.492 403 A N 0.964 123.294 122.820 -0.817 0.000 1.883 403 A HA -0.147 4.179 4.320 0.009 0.000 0.217 403 A C 2.703 179.762 177.584 -0.874 0.000 1.186 403 A CA 1.871 53.069 52.037 -1.399 0.000 0.624 403 A CB -1.006 17.089 19.000 -1.509 0.000 0.822 403 A HN 0.558 nan 8.150 nan 0.000 0.444 404 I N -1.266 118.980 120.570 -0.540 0.000 2.264 404 I HA -0.290 3.885 4.170 0.009 0.000 0.248 404 I C 2.539 178.556 176.117 -0.168 0.000 1.111 404 I CA 1.896 62.996 61.300 -0.334 0.000 1.382 404 I CB -0.496 37.269 38.000 -0.392 0.000 1.060 404 I HN 0.575 nan 8.210 nan 0.000 0.418 405 H N 1.046 119.951 119.070 -0.275 0.000 2.326 405 H HA -0.053 4.508 4.556 0.009 0.000 0.301 405 H C 1.420 176.682 175.328 -0.111 0.000 1.081 405 H CA 1.079 57.058 56.048 -0.115 0.000 1.334 405 H CB -0.034 29.663 29.762 -0.108 0.000 1.385 405 H HN 0.145 nan 8.280 nan 0.000 0.504 409 T N -0.800 113.761 114.554 0.012 0.000 3.037 409 T HA 0.171 4.526 4.350 0.009 0.000 0.251 409 T C 0.905 175.716 174.700 0.185 0.000 1.079 409 T CA 0.522 62.699 62.100 0.128 0.000 1.067 409 T CB 0.028 69.056 68.868 0.267 0.000 0.948 409 T HN 0.658 nan 8.240 nan 0.000 0.496 410 K N 0.000 120.407 120.400 0.012 0.000 2.780 410 K HA 0.000 4.326 4.320 0.009 0.000 0.191 410 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 410 K CB 0.000 32.339 32.500 -0.269 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543