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 1ni4_1_A DATA FIRST_RESID 0 DATA SEQUENCE SFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRXX QTVRRXELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSXHXYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NXAALWKLPC IFICENNRYG DATA SEQUENCE XGTSVERAAA STDYYKRGDF IPGLRVDGXD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILXELQTYR YHGHSXSDPG VSYRTREEIQ EVRSKSDPIX LLKDRXVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.448 174.600 -0.253 0.000 1.055 0 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 0 S CB 0.000 62.891 63.200 -0.516 0.000 0.593 1 F N 3.120 123.067 119.950 -0.006 0.000 2.399 1 F HA 0.723 5.249 4.527 -0.002 0.000 0.342 1 F C 0.972 176.770 175.800 -0.004 0.000 1.106 1 F CA -0.754 57.244 58.000 -0.005 0.000 1.196 1 F CB 0.243 39.240 39.000 -0.006 0.000 1.163 1 F HN 0.415 nan 8.300 nan 0.000 0.547 2 A N 2.964 125.909 122.820 0.208 0.000 2.462 2 A HA 0.168 4.486 4.320 -0.002 0.000 0.243 2 A C 1.053 178.698 177.584 0.101 0.000 1.076 2 A CA -0.450 51.651 52.037 0.108 0.000 0.773 2 A CB 0.121 19.165 19.000 0.073 0.000 1.010 2 A HN 0.817 nan 8.150 nan 0.000 0.493 3 N N 0.628 119.367 118.700 0.065 0.000 2.422 3 N HA 0.016 4.755 4.740 -0.002 0.000 0.181 3 N C -0.396 175.138 175.510 0.040 0.000 1.080 3 N CA 0.991 54.072 53.050 0.051 0.000 0.893 3 N CB 0.247 38.757 38.487 0.038 0.000 0.973 3 N HN 0.892 nan 8.380 nan 0.000 0.456 4 D N -1.132 119.292 120.400 0.040 0.000 2.683 4 D HA 0.456 5.094 4.640 -0.002 0.000 0.246 4 D C -1.615 174.694 176.300 0.014 0.000 1.238 4 D CA -0.699 53.328 54.000 0.044 0.000 0.759 4 D CB 1.479 42.300 40.800 0.035 0.000 1.349 4 D HN -0.078 nan 8.370 nan 0.000 0.426 5 A N 0.515 123.341 122.820 0.009 0.000 2.549 5 A HA 0.689 5.008 4.320 -0.002 0.000 0.297 5 A C -0.798 176.596 177.584 -0.317 0.000 1.061 5 A CA -0.664 51.255 52.037 -0.196 0.000 0.690 5 A CB 1.924 20.742 19.000 -0.302 0.000 1.287 5 A HN 0.439 nan 8.150 nan 0.000 0.402 6 T N 1.541 115.825 114.554 -0.450 0.000 2.875 6 T HA 0.693 5.042 4.350 -0.002 0.000 0.284 6 T C -0.948 173.403 174.700 -0.581 0.000 0.995 6 T CA 0.370 62.287 62.100 -0.306 0.000 1.060 6 T CB 0.075 68.853 68.868 -0.151 0.000 0.967 6 T HN 0.346 nan 8.240 nan 0.000 0.476 7 F N 0.488 120.451 119.950 0.022 0.000 2.603 7 F HA 0.452 4.978 4.527 -0.002 0.000 0.317 7 F C 0.523 176.331 175.800 0.013 0.000 1.066 7 F CA -1.205 56.806 58.000 0.018 0.000 0.941 7 F CB 1.675 40.688 39.000 0.022 0.000 1.291 7 F HN 0.416 nan 8.300 nan 0.000 0.472 8 E N 2.565 122.888 120.200 0.206 0.000 2.216 8 E HA 0.588 4.936 4.350 -0.002 0.000 0.279 8 E C -0.974 175.684 176.600 0.097 0.000 0.997 8 E CA -0.647 55.819 56.400 0.110 0.000 0.817 8 E CB 2.084 31.825 29.700 0.069 0.000 1.096 8 E HN 0.498 nan 8.360 nan 0.000 0.393 9 I N -0.942 119.663 120.570 0.058 0.000 2.608 9 I HA 0.480 4.649 4.170 -0.002 0.000 0.295 9 I C -0.274 175.843 176.117 0.001 0.000 1.049 9 I CA -1.448 59.868 61.300 0.026 0.000 1.063 9 I CB 1.561 39.572 38.000 0.018 0.000 1.248 9 I HN 0.028 nan 8.210 nan 0.000 0.424 10 K N 3.736 124.128 120.400 -0.014 0.000 2.527 10 K HA 0.002 4.321 4.320 -0.002 0.000 0.278 10 K C -0.203 176.369 176.600 -0.046 0.000 0.981 10 K CA 0.235 56.505 56.287 -0.028 0.000 1.009 10 K CB 0.502 32.979 32.500 -0.037 0.000 0.895 10 K HN 0.672 nan 8.250 nan 0.000 0.493 11 K N 2.100 122.471 120.400 -0.048 0.000 2.350 11 K HA 0.044 4.363 4.320 -0.002 0.000 0.279 11 K C -0.569 175.975 176.600 -0.093 0.000 1.027 11 K CA -0.407 55.841 56.287 -0.065 0.000 0.969 11 K CB 0.438 32.909 32.500 -0.049 0.000 0.954 11 K HN 0.503 nan 8.250 nan 0.000 0.474 12 C N 3.597 122.821 119.300 -0.127 0.000 2.539 12 C HA 0.200 4.659 4.460 -0.002 0.000 0.392 12 C C -0.094 174.802 174.990 -0.157 0.000 1.269 12 C CA -0.809 58.110 59.018 -0.165 0.000 2.250 12 C CB 0.104 27.721 27.740 -0.206 0.000 2.584 12 C HN 0.766 nan 8.230 nan 0.000 0.589 13 D N 2.057 122.329 120.400 -0.215 0.000 2.304 13 D HA 0.439 5.077 4.640 -0.002 0.000 0.250 13 D C -0.282 175.964 176.300 -0.089 0.000 1.107 13 D CA 0.331 54.230 54.000 -0.168 0.000 0.885 13 D CB 0.841 41.461 40.800 -0.300 0.000 1.192 13 D HN 0.374 nan 8.370 nan 0.000 0.436 14 L N 1.694 122.970 121.223 0.089 0.000 2.333 14 L HA 0.422 4.760 4.340 -0.002 0.000 0.269 14 L C -0.328 176.732 176.870 0.317 0.000 1.010 14 L CA -0.932 54.009 54.840 0.169 0.000 0.818 14 L CB 1.759 43.852 42.059 0.057 0.000 1.306 14 L HN 0.369 nan 8.230 nan 0.000 0.430 15 H N 2.233 121.398 119.070 0.160 0.000 2.906 15 H HA 0.405 4.959 4.556 -0.002 0.000 0.324 15 H C -0.516 174.824 175.328 0.021 0.000 0.973 15 H CA -0.783 55.290 56.048 0.042 0.000 1.321 15 H CB 0.726 30.432 29.762 -0.092 0.000 1.535 15 H HN 0.524 nan 8.280 nan 0.000 0.518 16 R N 3.231 123.522 120.500 -0.347 0.000 3.641 16 R HA -0.145 4.194 4.340 -0.002 0.000 0.286 16 R C -1.094 175.175 176.300 -0.051 0.000 1.153 16 R CA 0.825 56.773 56.100 -0.253 0.000 0.775 16 R CB -1.850 28.221 30.300 -0.382 0.000 1.215 16 R HN 0.463 nan 8.270 nan 0.000 0.474 17 L N -0.290 120.939 121.223 0.011 0.000 2.409 17 L HA 0.227 4.566 4.340 -0.002 0.000 0.272 17 L C 1.346 178.262 176.870 0.077 0.000 0.980 17 L CA -0.719 54.174 54.840 0.088 0.000 0.826 17 L CB 1.926 44.057 42.059 0.121 0.000 1.268 17 L HN 0.060 nan 8.230 nan 0.000 0.407 18 E N 1.319 121.576 120.200 0.096 0.000 2.031 18 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 18 E C 0.191 176.835 176.600 0.072 0.000 0.994 18 E CA 1.164 57.609 56.400 0.074 0.000 0.800 18 E CB 0.342 30.089 29.700 0.079 0.000 0.752 18 E HN 0.498 nan 8.360 nan 0.000 0.447 19 E N -0.631 119.635 120.200 0.110 0.000 2.317 19 E HA 0.453 4.802 4.350 -0.002 0.000 0.270 19 E C -0.846 175.793 176.600 0.065 0.000 0.885 19 E CA -0.609 55.840 56.400 0.082 0.000 0.760 19 E CB 1.872 31.634 29.700 0.104 0.000 1.227 19 E HN 0.126 nan 8.360 nan 0.000 0.434 20 G N 1.867 110.597 108.800 -0.116 0.000 2.938 20 G HA2 0.539 4.498 3.960 -0.002 0.000 0.258 20 G HA3 0.539 4.498 3.960 -0.002 0.000 0.258 20 G C -2.419 172.142 174.900 -0.566 0.000 1.356 20 G CA -1.115 43.675 45.100 -0.517 0.000 1.052 20 G HN 0.452 nan 8.290 nan 0.000 0.550 21 P HA 0.201 nan 4.420 nan 0.000 0.271 21 P C -2.394 174.835 177.300 -0.117 0.000 1.233 21 P CA -0.648 62.256 63.100 -0.325 0.000 0.789 21 P CB 0.063 31.593 31.700 -0.282 0.000 0.951 22 P HA -0.000 nan 4.420 nan 0.000 0.272 22 P C 0.702 177.997 177.300 -0.007 0.000 1.230 22 P CA -0.071 63.034 63.100 0.008 0.000 0.788 22 P CB 0.468 32.195 31.700 0.044 0.000 0.949 23 V N -2.042 117.871 119.914 -0.001 0.000 3.514 23 V HA 0.238 4.357 4.120 -0.002 0.000 0.301 23 V C 0.606 176.714 176.094 0.024 0.000 1.346 23 V CA 0.323 62.623 62.300 0.000 0.000 1.156 23 V CB -0.636 31.184 31.823 -0.005 0.000 1.029 23 V HN 0.686 nan 8.190 nan 0.000 0.428 24 T N -0.154 114.421 114.554 0.036 0.000 2.952 24 T HA 0.585 4.933 4.350 -0.002 0.000 0.305 24 T C -0.740 174.002 174.700 0.070 0.000 1.064 24 T CA 0.186 62.318 62.100 0.054 0.000 1.008 24 T CB 2.110 71.001 68.868 0.037 0.000 1.078 24 T HN 0.460 nan 8.240 nan 0.000 0.459 25 T N 2.563 117.181 114.554 0.106 0.000 2.883 25 T HA 0.694 5.043 4.350 -0.002 0.000 0.301 25 T C -1.404 173.392 174.700 0.161 0.000 1.158 25 T CA -0.410 61.763 62.100 0.122 0.000 1.007 25 T CB 1.491 70.433 68.868 0.122 0.000 1.186 25 T HN 0.521 nan 8.240 nan 0.000 0.499 26 V N 4.223 124.221 119.914 0.140 0.000 2.435 26 V HA 0.583 4.702 4.120 -0.002 0.000 0.290 26 V C -0.290 175.918 176.094 0.191 0.000 1.030 26 V CA -0.817 61.569 62.300 0.144 0.000 0.881 26 V CB 1.532 33.404 31.823 0.082 0.000 0.983 26 V HN 0.727 nan 8.190 nan 0.000 0.445 27 L N 5.036 126.415 121.223 0.260 0.000 2.333 27 L HA 0.608 4.946 4.340 -0.002 0.000 0.280 27 L C 0.445 177.414 176.870 0.165 0.000 1.004 27 L CA -0.239 54.746 54.840 0.243 0.000 0.820 27 L CB 2.279 44.535 42.059 0.328 0.000 1.247 27 L HN 0.902 nan 8.230 nan 0.000 0.416 28 T N 0.418 115.021 114.554 0.082 0.000 2.874 28 T HA 0.245 4.594 4.350 -0.002 0.000 0.281 28 T C 1.051 175.755 174.700 0.006 0.000 0.994 28 T CA -0.557 61.566 62.100 0.038 0.000 1.015 28 T CB 1.586 70.457 68.868 0.006 0.000 1.028 28 T HN 0.763 nan 8.240 nan 0.000 0.523 29 R N 0.338 120.836 120.500 -0.003 0.000 2.081 29 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 29 R C 2.256 178.504 176.300 -0.086 0.000 1.131 29 R CA 1.802 57.878 56.100 -0.040 0.000 0.960 29 R CB -0.362 29.918 30.300 -0.033 0.000 0.856 29 R HN 0.939 nan 8.270 nan 0.000 0.436 30 E N 0.077 120.230 120.200 -0.079 0.000 2.085 30 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 30 E C 1.123 177.609 176.600 -0.190 0.000 0.994 30 E CA 1.774 58.111 56.400 -0.105 0.000 0.801 30 E CB 0.022 29.678 29.700 -0.073 0.000 0.743 30 E HN 0.372 nan 8.360 nan 0.000 0.453 31 D N -0.522 119.727 120.400 -0.251 0.000 2.123 31 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 31 D C 1.828 177.686 176.300 -0.737 0.000 0.976 31 D CA 1.194 54.851 54.000 -0.572 0.000 0.831 31 D CB -0.642 39.866 40.800 -0.488 0.000 0.974 31 D HN 0.352 nan 8.370 nan 0.000 0.469 32 G N 0.957 109.569 108.800 -0.313 0.000 2.446 32 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 32 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 32 G C 1.569 176.422 174.900 -0.078 0.000 1.168 32 G CA 0.405 45.432 45.100 -0.123 0.000 0.771 32 G HN 0.168 nan 8.290 nan 0.000 0.551 33 L N 0.737 121.896 121.223 -0.107 0.000 2.046 33 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 33 L C 2.679 179.549 176.870 -0.001 0.000 1.077 33 L CA 1.913 56.728 54.840 -0.041 0.000 0.747 33 L CB -0.679 41.333 42.059 -0.078 0.000 0.896 33 L HN 0.289 nan 8.230 nan 0.000 0.432 34 K N -1.574 118.759 120.400 -0.112 0.000 2.001 34 K HA -0.209 4.109 4.320 -0.002 0.000 0.208 34 K C 2.261 178.897 176.600 0.061 0.000 1.048 34 K CA 1.416 57.660 56.287 -0.072 0.000 0.932 34 K CB -0.211 32.183 32.500 -0.177 0.000 0.715 34 K HN 0.128 nan 8.250 nan 0.000 0.437 35 Y N -0.360 119.965 120.300 0.042 0.000 2.181 35 Y HA -0.231 4.318 4.550 -0.002 0.000 0.288 35 Y C 2.330 178.256 175.900 0.045 0.000 1.146 35 Y CA 0.977 59.096 58.100 0.030 0.000 1.164 35 Y CB -1.283 37.188 38.460 0.018 0.000 0.982 35 Y HN 0.216 nan 8.280 nan 0.000 0.515 36 Y N 1.093 121.464 120.300 0.118 0.000 2.114 36 Y HA -0.153 4.396 4.550 -0.002 0.000 0.284 36 Y C 2.057 177.981 175.900 0.041 0.000 1.143 36 Y CA 1.317 59.448 58.100 0.052 0.000 1.135 36 Y CB -0.353 38.112 38.460 0.008 0.000 0.980 36 Y HN -0.028 nan 8.280 nan 0.000 0.499 41 T N 1.152 115.558 114.554 -0.246 0.000 2.777 41 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 41 T C 1.885 176.352 174.700 -0.388 0.000 1.040 41 T CA 1.816 63.704 62.100 -0.352 0.000 1.141 41 T CB -0.125 68.413 68.868 -0.550 0.000 0.868 41 T HN 0.037 nan 8.240 nan 0.000 0.444 42 V N 1.698 121.416 119.914 -0.325 0.000 2.343 42 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 42 V C 2.655 178.658 176.094 -0.153 0.000 1.051 42 V CA 1.721 63.879 62.300 -0.236 0.000 1.036 42 V CB -0.584 31.149 31.823 -0.150 0.000 0.654 42 V HN 0.258 nan 8.190 nan 0.000 0.451 43 R N 0.622 121.045 120.500 -0.128 0.000 2.083 43 R HA -0.104 4.235 4.340 -0.002 0.000 0.237 43 R C 1.524 177.787 176.300 -0.061 0.000 1.137 43 R CA 1.287 57.346 56.100 -0.067 0.000 0.951 43 R CB -0.341 29.926 30.300 -0.056 0.000 0.851 43 R HN 0.327 nan 8.270 nan 0.000 0.434 47 L N 1.546 122.764 121.223 -0.009 0.000 2.141 47 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 47 L C 2.458 179.341 176.870 0.021 0.000 1.094 47 L CA 1.386 56.243 54.840 0.029 0.000 0.763 47 L CB -0.283 41.801 42.059 0.041 0.000 0.908 47 L HN 0.005 nan 8.230 nan 0.000 0.437 48 K N 0.908 121.307 120.400 -0.001 0.000 2.057 48 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 48 K C 2.047 178.656 176.600 0.014 0.000 1.050 48 K CA 1.555 57.843 56.287 0.002 0.000 0.935 48 K CB -0.372 32.117 32.500 -0.018 0.000 0.715 48 K HN 0.154 nan 8.250 nan 0.000 0.439 49 A N 0.769 123.592 122.820 0.006 0.000 1.908 49 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 49 A C 2.046 179.676 177.584 0.077 0.000 1.181 49 A CA 2.257 54.313 52.037 0.031 0.000 0.627 49 A CB -1.112 17.904 19.000 0.026 0.000 0.818 49 A HN 0.631 nan 8.150 nan 0.000 0.445 50 D N -1.067 119.361 120.400 0.046 0.000 2.104 50 D HA -0.252 4.387 4.640 -0.002 0.000 0.194 50 D C 2.128 178.501 176.300 0.122 0.000 0.994 50 D CA 1.761 55.807 54.000 0.077 0.000 0.830 50 D CB -0.201 40.649 40.800 0.083 0.000 0.959 50 D HN 0.627 nan 8.370 nan 0.000 0.452 51 Q N -0.292 119.558 119.800 0.084 0.000 2.050 51 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 51 Q C 2.342 178.380 176.000 0.063 0.000 0.980 51 Q CA 1.202 57.046 55.803 0.067 0.000 0.840 51 Q CB -0.164 28.599 28.738 0.041 0.000 0.898 51 Q HN 0.404 nan 8.270 nan 0.000 0.424 52 L N -0.333 120.925 121.223 0.058 0.000 2.131 52 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 52 L C 2.364 179.253 176.870 0.032 0.000 1.092 52 L CA 1.115 55.974 54.840 0.033 0.000 0.759 52 L CB -0.511 41.562 42.059 0.024 0.000 0.903 52 L HN 0.335 nan 8.230 nan 0.000 0.435 53 Y N 1.063 121.360 120.300 -0.006 0.000 2.163 53 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 53 Y C 2.558 178.453 175.900 -0.008 0.000 1.136 53 Y CA 1.562 59.657 58.100 -0.007 0.000 1.147 53 Y CB 0.002 38.459 38.460 -0.004 0.000 0.987 53 Y HN -0.017 nan 8.280 nan 0.000 0.509 54 K N -0.212 120.287 120.400 0.164 0.000 2.147 54 K HA -0.211 4.107 4.320 -0.002 0.000 0.205 54 K C 1.764 178.357 176.600 -0.011 0.000 1.049 54 K CA 1.671 58.013 56.287 0.093 0.000 0.936 54 K CB -0.190 32.367 32.500 0.095 0.000 0.722 54 K HN 0.509 nan 8.250 nan 0.000 0.446 55 Q N 0.321 120.104 119.800 -0.028 0.000 2.444 55 Q HA 0.012 4.350 4.340 -0.002 0.000 0.206 55 Q C -0.273 175.669 176.000 -0.098 0.000 0.948 55 Q CA 0.144 55.917 55.803 -0.049 0.000 0.946 55 Q CB 0.446 29.166 28.738 -0.030 0.000 1.027 55 Q HN 0.048 nan 8.270 nan 0.000 0.513 56 K N -0.733 119.560 120.400 -0.179 0.000 3.341 56 K HA -0.198 4.121 4.320 -0.002 0.000 0.305 56 K C 0.583 177.065 176.600 -0.197 0.000 1.270 56 K CA 0.550 56.687 56.287 -0.250 0.000 0.897 56 K CB -1.731 30.665 32.500 -0.174 0.000 1.264 56 K HN 0.276 nan 8.250 nan 0.000 0.468 57 I N 0.201 120.681 120.570 -0.150 0.000 2.353 57 I HA -0.022 4.147 4.170 -0.002 0.000 0.248 57 I C 1.421 177.475 176.117 -0.105 0.000 1.119 57 I CA 0.831 62.071 61.300 -0.100 0.000 1.417 57 I CB -0.234 37.729 38.000 -0.060 0.000 1.078 57 I HN 0.115 nan 8.210 nan 0.000 0.421 58 I N 1.462 121.950 120.570 -0.136 0.000 2.392 58 I HA 0.262 4.431 4.170 -0.002 0.000 0.295 58 I C 0.426 176.395 176.117 -0.247 0.000 0.985 58 I CA -0.406 60.848 61.300 -0.077 0.000 1.221 58 I CB 1.359 39.421 38.000 0.103 0.000 1.366 58 I HN 0.026 nan 8.210 nan 0.000 0.467 59 R N 2.689 123.134 120.500 -0.092 0.000 2.943 59 R HA 0.672 5.010 4.340 -0.002 0.000 0.246 59 R C 0.577 176.920 176.300 0.072 0.000 1.201 59 R CA -0.286 55.745 56.100 -0.114 0.000 1.056 59 R CB 1.108 31.355 30.300 -0.089 0.000 1.243 59 R HN 0.824 nan 8.270 nan 0.000 0.498 60 G N 0.951 109.751 108.800 0.000 0.000 2.651 60 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.315 60 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.315 60 G C -0.368 174.471 174.900 -0.102 0.000 1.258 60 G CA 0.400 45.428 45.100 -0.119 0.000 1.002 60 G HN 0.369 nan 8.290 nan 0.000 0.551 61 F N 0.160 120.156 119.950 0.076 0.000 2.382 61 F HA 0.590 5.116 4.527 -0.002 0.000 0.331 61 F C 0.994 176.750 175.800 -0.075 0.000 1.121 61 F CA 0.062 58.012 58.000 -0.082 0.000 1.183 61 F CB 1.615 40.602 39.000 -0.021 0.000 1.207 61 F HN 0.669 nan 8.300 nan 0.000 0.555 62 C N 2.941 122.157 119.300 -0.140 0.000 3.199 62 C HA 0.340 4.799 4.460 -0.002 0.000 0.376 62 C C -1.475 173.323 174.990 -0.320 0.000 1.023 62 C CA -0.586 58.382 59.018 -0.082 0.000 1.304 62 C CB -1.498 26.193 27.740 -0.081 0.000 1.676 62 C HN 0.840 nan 8.230 nan 0.000 0.553 63 H N 4.104 123.097 119.070 -0.130 0.000 2.552 63 H HA 0.620 5.175 4.556 -0.002 0.000 0.311 63 H C 0.031 175.195 175.328 -0.274 0.000 1.071 63 H CA -0.043 55.879 56.048 -0.210 0.000 1.307 63 H CB 0.826 30.495 29.762 -0.155 0.000 1.416 63 H HN 0.577 nan 8.280 nan 0.000 0.464 64 L N 2.602 123.745 121.223 -0.133 0.000 2.343 64 L HA 0.241 4.580 4.340 -0.002 0.000 0.275 64 L C 0.571 177.378 176.870 -0.105 0.000 1.056 64 L CA -0.784 53.955 54.840 -0.168 0.000 0.804 64 L CB 1.253 43.104 42.059 -0.347 0.000 1.203 64 L HN 0.863 nan 8.230 nan 0.000 0.440 65 C N -2.380 116.864 119.300 -0.092 0.000 2.881 65 C HA 0.249 4.708 4.460 -0.002 0.000 0.290 65 C C 0.425 175.377 174.990 -0.063 0.000 1.362 65 C CA -1.011 57.965 59.018 -0.070 0.000 1.757 65 C CB -1.937 25.756 27.740 -0.078 0.000 2.265 65 C HN 0.854 nan 8.230 nan 0.000 0.600 66 D N 0.801 121.190 120.400 -0.019 0.000 2.450 66 D HA 0.407 5.046 4.640 -0.002 0.000 0.247 66 D C 1.336 177.570 176.300 -0.110 0.000 1.162 66 D CA 1.044 55.069 54.000 0.042 0.000 0.879 66 D CB 0.261 41.188 40.800 0.211 0.000 1.163 66 D HN 0.755 nan 8.370 nan 0.000 0.472 67 G N 2.333 110.982 108.800 -0.251 0.000 2.259 67 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 67 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 67 G C 0.748 175.463 174.900 -0.307 0.000 1.001 67 G CA -0.022 44.661 45.100 -0.695 0.000 0.627 67 G HN 0.537 nan 8.290 nan 0.000 0.501 68 Q N -0.017 119.670 119.800 -0.189 0.000 2.188 68 Q HA 0.323 4.662 4.340 -0.002 0.000 0.212 68 Q C 1.559 177.482 176.000 -0.128 0.000 0.846 68 Q CA 0.120 55.848 55.803 -0.126 0.000 0.989 68 Q CB 0.408 29.090 28.738 -0.093 0.000 1.114 68 Q HN 0.568 nan 8.270 nan 0.000 0.488 69 E N 1.162 121.286 120.200 -0.127 0.000 2.160 69 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 69 E C 1.820 178.334 176.600 -0.143 0.000 0.991 69 E CA 1.277 57.593 56.400 -0.141 0.000 0.810 69 E CB -0.085 29.550 29.700 -0.108 0.000 0.742 69 E HN 0.395 nan 8.360 nan 0.000 0.466 70 A N 0.004 122.756 122.820 -0.113 0.000 2.070 70 A HA -0.179 4.139 4.320 -0.002 0.000 0.220 70 A C 2.161 179.673 177.584 -0.120 0.000 1.159 70 A CA 1.081 53.051 52.037 -0.113 0.000 0.656 70 A CB -0.690 18.259 19.000 -0.086 0.000 0.800 70 A HN 0.385 nan 8.150 nan 0.000 0.453 71 C N -1.008 118.225 119.300 -0.112 0.000 2.518 71 C HA -0.116 4.343 4.460 -0.002 0.000 0.279 71 C C 3.058 177.985 174.990 -0.104 0.000 1.279 71 C CA 0.668 59.646 59.018 -0.066 0.000 1.703 71 C CB -1.387 26.349 27.740 -0.006 0.000 2.072 71 C HN 0.877 nan 8.230 nan 0.000 0.487 72 C N 0.057 119.145 119.300 -0.354 0.000 2.446 72 C HA 0.014 4.473 4.460 -0.002 0.000 0.277 72 C C 2.522 177.314 174.990 -0.330 0.000 1.275 72 C CA 0.776 59.364 59.018 -0.717 0.000 1.727 72 C CB -1.657 25.237 27.740 -1.410 0.000 2.010 72 C HN 0.401 nan 8.230 nan 0.000 0.486 73 V N 2.190 121.954 119.914 -0.250 0.000 2.453 73 V HA 0.040 4.159 4.120 -0.002 0.000 0.247 73 V C 3.003 178.968 176.094 -0.215 0.000 1.048 73 V CA 2.284 64.476 62.300 -0.180 0.000 1.049 73 V CB -1.546 30.194 31.823 -0.138 0.000 0.672 73 V HN 0.704 nan 8.190 nan 0.000 0.457 74 G N -0.334 108.341 108.800 -0.208 0.000 2.422 74 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 74 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 74 G C 1.474 176.304 174.900 -0.117 0.000 1.140 74 G CA 0.594 45.566 45.100 -0.212 0.000 0.775 74 G HN 0.370 nan 8.290 nan 0.000 0.545 75 L N 0.514 121.712 121.223 -0.042 0.000 2.056 75 L HA 0.080 4.419 4.340 -0.002 0.000 0.207 75 L C 2.618 179.507 176.870 0.033 0.000 1.078 75 L CA 1.636 56.500 54.840 0.039 0.000 0.749 75 L CB -0.732 41.426 42.059 0.165 0.000 0.901 75 L HN 0.233 nan 8.230 nan 0.000 0.433 76 E N -0.178 120.027 120.200 0.009 0.000 2.110 76 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 76 E C 2.176 178.779 176.600 0.006 0.000 0.988 76 E CA 1.340 57.745 56.400 0.008 0.000 0.804 76 E CB -0.190 29.494 29.700 -0.027 0.000 0.745 76 E HN 0.370 nan 8.360 nan 0.000 0.458 77 A N -0.263 122.533 122.820 -0.039 0.000 2.019 77 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 77 A C 2.242 179.840 177.584 0.023 0.000 1.164 77 A CA 1.514 53.545 52.037 -0.009 0.000 0.644 77 A CB -0.762 18.073 19.000 -0.275 0.000 0.805 77 A HN 0.360 nan 8.150 nan 0.000 0.449 78 G N -0.734 108.070 108.800 0.007 0.000 2.939 78 G HA2 0.398 4.357 3.960 -0.002 0.000 0.210 78 G HA3 0.398 4.357 3.960 -0.002 0.000 0.210 78 G C 0.620 175.548 174.900 0.047 0.000 1.160 78 G CA 0.586 45.707 45.100 0.034 0.000 0.770 78 G HN 0.676 nan 8.290 nan 0.000 0.543 79 I N -3.164 117.432 120.570 0.044 0.000 3.264 79 I HA 0.579 4.747 4.170 -0.002 0.000 0.309 79 I C -0.937 175.201 176.117 0.034 0.000 1.099 79 I CA -1.515 59.812 61.300 0.044 0.000 0.989 79 I CB 1.745 39.774 38.000 0.049 0.000 1.250 79 I HN -0.207 nan 8.210 nan 0.000 0.478 80 N N 1.623 120.338 118.700 0.026 0.000 2.489 80 N HA 0.395 5.134 4.740 -0.002 0.000 0.284 80 N C -2.010 173.495 175.510 -0.008 0.000 1.158 80 N CA -1.488 51.569 53.050 0.012 0.000 0.965 80 N CB 1.056 39.550 38.487 0.011 0.000 1.195 80 N HN 0.506 nan 8.380 nan 0.000 0.506 81 P HA -0.124 nan 4.420 nan 0.000 0.226 81 P C 0.866 178.123 177.300 -0.071 0.000 1.153 81 P CA 1.276 64.353 63.100 -0.039 0.000 0.777 81 P CB -0.053 31.626 31.700 -0.036 0.000 0.794 82 T N -4.768 109.748 114.554 -0.064 0.000 3.113 82 T HA 0.039 4.388 4.350 -0.002 0.000 0.256 82 T C 0.691 175.277 174.700 -0.191 0.000 1.131 82 T CA -0.053 61.987 62.100 -0.099 0.000 1.074 82 T CB -0.442 68.409 68.868 -0.028 0.000 0.944 82 T HN -0.038 nan 8.240 nan 0.000 0.516 83 D N 1.463 121.789 120.400 -0.122 0.000 2.377 83 D HA 0.240 4.879 4.640 -0.002 0.000 0.245 83 D C 0.155 176.323 176.300 -0.219 0.000 1.196 83 D CA -0.065 53.892 54.000 -0.071 0.000 0.962 83 D CB 0.544 41.363 40.800 0.032 0.000 1.127 83 D HN 0.420 nan 8.370 nan 0.000 0.471 84 H N -0.123 119.022 119.070 0.124 0.000 2.621 84 H HA 0.617 5.172 4.556 -0.002 0.000 0.360 84 H C -0.563 174.871 175.328 0.176 0.000 1.163 84 H CA -0.717 55.456 56.048 0.210 0.000 1.194 84 H CB 2.521 32.427 29.762 0.241 0.000 1.649 84 H HN 0.172 nan 8.280 nan 0.000 0.532 85 L N 2.648 124.088 121.223 0.362 0.000 2.434 85 L HA 0.589 4.928 4.340 -0.002 0.000 0.260 85 L C -1.641 175.353 176.870 0.206 0.000 0.983 85 L CA -0.698 54.283 54.840 0.236 0.000 0.820 85 L CB 2.687 44.887 42.059 0.234 0.000 1.361 85 L HN 0.639 nan 8.230 nan 0.000 0.410 86 I N 2.409 122.986 120.570 0.010 0.000 2.752 86 I HA 0.604 4.772 4.170 -0.002 0.000 0.295 86 I C -1.154 174.842 176.117 -0.202 0.000 1.219 86 I CA 0.182 61.398 61.300 -0.140 0.000 1.030 86 I CB 2.511 40.454 38.000 -0.095 0.000 1.259 86 I HN 0.740 nan 8.210 nan 0.000 0.423 87 T N 3.577 117.970 114.554 -0.267 0.000 2.618 87 T HA 0.793 5.141 4.350 -0.002 0.000 0.293 87 T C -0.172 174.375 174.700 -0.254 0.000 1.093 87 T CA 0.368 62.305 62.100 -0.272 0.000 1.061 87 T CB 1.325 69.948 68.868 -0.408 0.000 1.498 87 T HN 0.767 nan 8.240 nan 0.000 0.494 88 A N -0.082 122.545 122.820 -0.321 0.000 3.293 88 A HA 0.517 4.836 4.320 -0.002 0.000 0.163 88 A C 1.023 178.347 177.584 -0.434 0.000 2.052 88 A CA 0.694 52.468 52.037 -0.438 0.000 1.062 88 A CB -0.912 17.644 19.000 -0.741 0.000 1.908 88 A HN 1.029 nan 8.150 nan 0.000 0.790 89 Y N -1.871 118.288 120.300 -0.234 0.000 2.510 89 Y HA 0.386 4.935 4.550 -0.002 0.000 0.273 89 Y C 1.382 177.125 175.900 -0.261 0.000 1.119 89 Y CA 0.339 58.265 58.100 -0.290 0.000 1.286 89 Y CB -0.228 37.940 38.460 -0.486 0.000 1.061 89 Y HN 0.310 nan 8.280 nan 0.000 0.542 90 R N 1.650 121.932 120.500 -0.363 0.000 4.496 90 R HA 0.512 4.850 4.340 -0.002 0.000 0.211 90 R C -0.075 176.193 176.300 -0.054 0.000 1.738 90 R CA 0.252 56.263 56.100 -0.150 0.000 1.528 90 R CB -0.496 29.716 30.300 -0.146 0.000 1.414 90 R HN 0.408 nan 8.270 nan 0.000 0.812 91 A N 0.866 123.694 122.820 0.014 0.000 2.637 91 A HA 0.161 4.480 4.320 -0.002 0.000 0.293 91 A C 0.441 178.180 177.584 0.258 0.000 1.216 91 A CA -0.391 51.796 52.037 0.250 0.000 0.956 91 A CB -0.137 19.079 19.000 0.360 0.000 1.174 91 A HN 0.737 nan 8.150 nan 0.000 0.525 92 H N -0.533 118.594 119.070 0.096 0.000 2.353 92 H HA -0.119 4.436 4.556 -0.002 0.000 0.300 92 H C 2.389 177.710 175.328 -0.012 0.000 1.090 92 H CA 0.891 56.963 56.048 0.040 0.000 1.327 92 H CB 0.298 30.067 29.762 0.013 0.000 1.383 92 H HN 0.556 nan 8.280 nan 0.000 0.508 93 G N 0.501 109.329 108.800 0.046 0.000 2.421 93 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 93 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 93 G C 1.197 175.957 174.900 -0.234 0.000 1.171 93 G CA 0.682 45.703 45.100 -0.131 0.000 0.775 93 G HN 0.239 nan 8.290 nan 0.000 0.543 94 F N 1.472 121.352 119.950 -0.117 0.000 2.171 94 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 94 F C 3.086 178.520 175.800 -0.612 0.000 1.090 94 F CA 1.592 59.397 58.000 -0.324 0.000 1.293 94 F CB -0.775 38.042 39.000 -0.305 0.000 1.013 94 F HN 0.030 nan 8.300 nan 0.000 0.486 95 T N 0.032 114.366 114.554 -0.366 0.000 2.788 95 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 95 T C 1.734 176.340 174.700 -0.156 0.000 1.044 95 T CA 1.367 63.247 62.100 -0.367 0.000 1.139 95 T CB -0.604 68.235 68.868 -0.050 0.000 0.867 95 T HN 0.231 nan 8.240 nan 0.000 0.454 96 F N 2.495 122.335 119.950 -0.183 0.000 2.128 96 F HA -0.084 4.441 4.527 -0.002 0.000 0.295 96 F C 2.642 178.357 175.800 -0.141 0.000 1.100 96 F CA 1.653 59.572 58.000 -0.135 0.000 1.260 96 F CB -0.903 38.028 39.000 -0.115 0.000 1.009 96 F HN 0.195 nan 8.300 nan 0.000 0.476 97 T N -1.642 112.751 114.554 -0.268 0.000 2.962 97 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 97 T C 1.891 176.422 174.700 -0.282 0.000 1.088 97 T CA 0.803 62.713 62.100 -0.317 0.000 1.127 97 T CB -0.448 68.305 68.868 -0.191 0.000 0.883 97 T HN 0.212 nan 8.240 nan 0.000 0.493 98 R N 0.838 121.177 120.500 -0.269 0.000 2.310 98 R HA 0.296 4.635 4.340 -0.002 0.000 0.202 98 R C 1.792 177.982 176.300 -0.183 0.000 0.933 98 R CA 0.701 56.682 56.100 -0.198 0.000 1.054 98 R CB 0.174 30.337 30.300 -0.229 0.000 0.985 98 R HN 0.672 nan 8.270 nan 0.000 0.489 99 G N 0.210 108.855 108.800 -0.259 0.000 2.260 99 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.179 99 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.179 99 G C -0.280 174.530 174.900 -0.149 0.000 1.002 99 G CA -0.660 44.316 45.100 -0.207 0.000 0.677 99 G HN 0.088 nan 8.290 nan 0.000 0.486 100 L N 2.791 123.948 121.223 -0.110 0.000 2.371 100 L HA 0.637 4.976 4.340 -0.002 0.000 0.272 100 L C 1.422 178.329 176.870 0.062 0.000 1.124 100 L CA 0.263 55.098 54.840 -0.009 0.000 0.816 100 L CB 1.432 43.512 42.059 0.035 0.000 1.129 100 L HN 0.492 nan 8.230 nan 0.000 0.448 101 S N 1.859 117.603 115.700 0.073 0.000 2.593 101 S HA 0.193 4.662 4.470 -0.002 0.000 0.269 101 S C 1.246 175.937 174.600 0.152 0.000 1.334 101 S CA -0.759 57.517 58.200 0.126 0.000 1.015 101 S CB 0.934 64.157 63.200 0.038 0.000 0.912 101 S HN 0.338 nan 8.310 nan 0.000 0.541 102 V N 2.361 122.356 119.914 0.135 0.000 2.490 102 V HA -0.165 3.954 4.120 -0.002 0.000 0.250 102 V C 2.847 178.960 176.094 0.032 0.000 1.061 102 V CA 1.891 64.207 62.300 0.027 0.000 1.064 102 V CB -1.070 30.710 31.823 -0.071 0.000 0.670 102 V HN 0.805 nan 8.190 nan 0.000 0.461 103 R N 0.080 120.597 120.500 0.029 0.000 2.073 103 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 103 R C 2.315 178.703 176.300 0.146 0.000 1.134 103 R CA 1.816 57.954 56.100 0.062 0.000 0.952 103 R CB -0.366 29.838 30.300 -0.160 0.000 0.850 103 R HN 0.621 nan 8.270 nan 0.000 0.433 104 E N 0.584 120.841 120.200 0.095 0.000 2.077 104 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 104 E C 2.095 178.758 176.600 0.106 0.000 0.989 104 E CA 1.126 57.598 56.400 0.120 0.000 0.800 104 E CB -0.146 29.606 29.700 0.086 0.000 0.746 104 E HN 0.344 nan 8.360 nan 0.000 0.452 105 I N 1.019 121.634 120.570 0.075 0.000 2.163 105 I HA -0.278 3.891 4.170 -0.002 0.000 0.240 105 I C 2.430 178.547 176.117 0.000 0.000 1.081 105 I CA 1.068 62.388 61.300 0.033 0.000 1.353 105 I CB -0.257 37.746 38.000 0.006 0.000 1.054 105 I HN 0.099 nan 8.210 nan 0.000 0.407 106 L N 0.580 121.810 121.223 0.011 0.000 2.083 106 L HA -0.180 4.158 4.340 -0.002 0.000 0.209 106 L C 2.798 179.688 176.870 0.035 0.000 1.083 106 L CA 1.192 56.035 54.840 0.004 0.000 0.752 106 L CB -0.667 41.406 42.059 0.022 0.000 0.899 106 L HN 0.257 nan 8.230 nan 0.000 0.433 107 A N -0.386 122.488 122.820 0.090 0.000 2.015 107 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 107 A C 2.166 179.778 177.584 0.046 0.000 1.163 107 A CA 1.722 53.800 52.037 0.068 0.000 0.646 107 A CB -0.291 18.806 19.000 0.162 0.000 0.806 107 A HN 0.360 nan 8.150 nan 0.000 0.448 108 E N -0.456 119.780 120.200 0.061 0.000 2.122 108 E HA -0.028 4.320 4.350 -0.002 0.000 0.190 108 E C 1.628 178.262 176.600 0.056 0.000 0.977 108 E CA 0.581 57.022 56.400 0.069 0.000 0.820 108 E CB -0.272 29.484 29.700 0.093 0.000 0.770 108 E HN 0.351 nan 8.360 nan 0.000 0.462 109 L N 0.598 121.838 121.223 0.028 0.000 2.083 109 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 109 L C 2.361 179.248 176.870 0.029 0.000 1.083 109 L CA 2.195 57.052 54.840 0.028 0.000 0.752 109 L CB -1.215 40.829 42.059 -0.025 0.000 0.899 109 L HN 0.347 nan 8.230 nan 0.000 0.433 110 T N -3.545 111.014 114.554 0.007 0.000 3.129 110 T HA 0.269 4.617 4.350 -0.002 0.000 0.251 110 T C 1.282 175.972 174.700 -0.017 0.000 1.117 110 T CA 0.272 62.363 62.100 -0.014 0.000 1.034 110 T CB -0.444 68.403 68.868 -0.035 0.000 0.968 110 T HN 0.412 nan 8.240 nan 0.000 0.526 111 G N 2.371 111.174 108.800 0.005 0.000 2.338 111 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.296 111 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.296 111 G C -0.078 174.812 174.900 -0.015 0.000 1.040 111 G CA -0.370 44.734 45.100 0.007 0.000 1.004 111 G HN 0.583 nan 8.290 nan 0.000 0.509 112 R N -0.562 119.923 120.500 -0.025 0.000 2.782 112 R HA 0.482 4.821 4.340 -0.002 0.000 0.258 112 R C 1.686 177.972 176.300 -0.023 0.000 1.055 112 R CA -0.599 55.469 56.100 -0.052 0.000 1.065 112 R CB 0.433 30.662 30.300 -0.119 0.000 1.172 112 R HN 0.457 nan 8.270 nan 0.000 0.510 113 K N -0.382 120.000 120.400 -0.031 0.000 2.211 113 K HA -0.062 4.256 4.320 -0.002 0.000 0.204 113 K C 1.421 178.048 176.600 0.044 0.000 1.047 113 K CA 1.855 58.144 56.287 0.004 0.000 0.935 113 K CB -0.259 32.239 32.500 -0.003 0.000 0.728 113 K HN 0.639 nan 8.250 nan 0.000 0.452 114 G N 1.211 110.040 108.800 0.048 0.000 2.920 114 G HA2 0.100 4.059 3.960 -0.002 0.000 0.208 114 G HA3 0.100 4.059 3.960 -0.002 0.000 0.208 114 G C 0.534 175.539 174.900 0.174 0.000 1.159 114 G CA -0.024 45.175 45.100 0.165 0.000 0.784 114 G HN 0.438 nan 8.290 nan 0.000 0.535 115 G N -0.604 108.261 108.800 0.109 0.000 2.594 115 G HA2 0.204 4.163 3.960 -0.002 0.000 0.243 115 G HA3 0.204 4.163 3.960 -0.002 0.000 0.243 115 G C 1.445 176.411 174.900 0.110 0.000 1.229 115 G CA 0.198 45.364 45.100 0.110 0.000 0.843 115 G HN 0.549 nan 8.290 nan 0.000 0.578 116 C N -0.511 118.857 119.300 0.113 0.000 2.422 116 C HA 0.277 4.736 4.460 -0.002 0.000 0.286 116 C C 2.310 177.366 174.990 0.110 0.000 1.412 116 C CA 0.713 59.798 59.018 0.111 0.000 1.786 116 C CB -1.168 26.648 27.740 0.127 0.000 1.835 116 C HN 0.793 nan 8.230 nan 0.000 0.533 117 A N -0.608 122.281 122.820 0.115 0.000 2.508 117 A HA 0.446 4.765 4.320 -0.002 0.000 0.250 117 A C 0.870 178.503 177.584 0.083 0.000 1.208 117 A CA -0.057 52.042 52.037 0.103 0.000 0.960 117 A CB -0.308 18.785 19.000 0.154 0.000 1.099 117 A HN 0.566 nan 8.150 nan 0.000 0.542 118 K N -1.201 119.247 120.400 0.080 0.000 3.125 118 K HA -0.185 4.133 4.320 -0.002 0.000 0.268 118 K C 0.808 177.439 176.600 0.052 0.000 1.078 118 K CA 0.577 56.903 56.287 0.066 0.000 0.775 118 K CB -2.155 30.388 32.500 0.071 0.000 1.253 118 K HN 1.676 nan 8.250 nan 0.000 0.486 119 G N -0.236 108.600 108.800 0.059 0.000 2.155 119 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.257 119 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.257 119 G C 0.847 175.781 174.900 0.056 0.000 0.983 119 G CA 0.771 45.900 45.100 0.049 0.000 0.676 119 G HN 0.269 nan 8.290 nan 0.000 0.528 120 K N -0.315 120.129 120.400 0.075 0.000 2.211 120 K HA 0.149 4.468 4.320 -0.002 0.000 0.201 120 K C 2.436 179.103 176.600 0.111 0.000 1.052 120 K CA 1.311 57.642 56.287 0.072 0.000 0.973 120 K CB -0.124 32.419 32.500 0.071 0.000 0.766 120 K HN 0.445 nan 8.250 nan 0.000 0.466 121 G N -0.030 108.872 108.800 0.169 0.000 2.743 121 G HA2 0.299 4.257 3.960 -0.002 0.000 0.206 121 G HA3 0.299 4.257 3.960 -0.002 0.000 0.206 121 G C 0.656 175.753 174.900 0.329 0.000 1.115 121 G CA 0.534 45.804 45.100 0.285 0.000 0.782 121 G HN 0.464 nan 8.290 nan 0.000 0.524 122 G N -0.066 108.867 108.800 0.222 0.000 2.642 122 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.231 122 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.231 122 G C 0.469 175.486 174.900 0.194 0.000 1.338 122 G CA 0.248 45.464 45.100 0.193 0.000 0.883 122 G HN 1.159 nan 8.290 nan 0.000 0.570 128 A N 0.857 123.886 122.820 0.349 0.000 2.529 128 A HA 0.772 5.091 4.320 -0.002 0.000 0.296 128 A C -1.494 176.142 177.584 0.087 0.000 1.205 128 A CA -1.130 51.027 52.037 0.199 0.000 0.671 128 A CB 1.344 20.444 19.000 0.166 0.000 1.301 128 A HN 0.533 nan 8.150 nan 0.000 0.450 129 K N 1.222 121.641 120.400 0.032 0.000 2.419 129 K HA 0.173 4.492 4.320 -0.002 0.000 0.282 129 K C 0.219 176.792 176.600 -0.045 0.000 1.056 129 K CA 1.429 57.705 56.287 -0.019 0.000 1.035 129 K CB -1.140 31.347 32.500 -0.022 0.000 0.921 129 K HN 0.657 nan 8.250 nan 0.000 0.472 130 N N 1.985 120.603 118.700 -0.137 0.000 2.714 130 N HA -0.281 4.458 4.740 -0.002 0.000 0.250 130 N C -1.273 174.165 175.510 -0.121 0.000 1.117 130 N CA 0.559 53.520 53.050 -0.149 0.000 0.719 130 N CB -0.977 37.421 38.487 -0.149 0.000 1.081 130 N HN 0.363 nan 8.380 nan 0.000 0.557 131 F N 0.764 120.446 119.950 -0.446 0.000 2.496 131 F HA 0.376 4.902 4.527 -0.002 0.000 0.341 131 F C -0.732 174.850 175.800 -0.362 0.000 1.134 131 F CA -1.074 56.782 58.000 -0.241 0.000 0.968 131 F CB 0.678 39.621 39.000 -0.095 0.000 1.205 131 F HN -0.033 nan 8.300 nan 0.000 0.436 132 Y N 4.668 124.633 120.300 -0.558 0.000 2.811 132 Y HA 0.554 5.103 4.550 -0.002 0.000 0.330 132 Y C 1.027 176.453 175.900 -0.790 0.000 1.081 132 Y CA -0.354 57.508 58.100 -0.396 0.000 1.408 132 Y CB -0.069 38.312 38.460 -0.132 0.000 1.235 132 Y HN 0.871 nan 8.280 nan 0.000 0.529 133 G N -0.726 107.247 108.800 -1.378 0.000 2.661 133 G HA2 0.311 4.269 3.960 -0.002 0.000 0.685 133 G HA3 0.311 4.269 3.960 -0.002 0.000 0.685 133 G C 0.091 174.550 174.900 -0.735 0.000 1.298 133 G CA -0.360 44.111 45.100 -1.048 0.000 0.855 133 G HN 1.116 nan 8.290 nan 0.000 0.560 134 G N -0.509 108.113 108.800 -0.296 0.000 2.452 134 G HA2 0.000 3.959 3.960 -0.002 0.000 0.275 134 G HA3 0.000 3.959 3.960 -0.002 0.000 0.275 134 G C -0.276 174.513 174.900 -0.184 0.000 1.131 134 G CA 0.565 45.535 45.100 -0.217 0.000 1.031 134 G HN 1.392 nan 8.290 nan 0.000 0.511 135 N N -0.380 118.247 118.700 -0.122 0.000 2.296 135 N HA 0.542 5.281 4.740 -0.002 0.000 0.294 135 N C 1.131 176.656 175.510 0.026 0.000 1.033 135 N CA -0.083 52.964 53.050 -0.005 0.000 0.839 135 N CB 1.893 40.359 38.487 -0.035 0.000 1.395 135 N HN 0.323 nan 8.380 nan 0.000 0.479 136 G N 0.990 109.856 108.800 0.110 0.000 2.683 136 G HA2 0.034 3.993 3.960 -0.002 0.000 0.213 136 G HA3 0.034 3.993 3.960 -0.002 0.000 0.213 136 G C 0.576 175.526 174.900 0.082 0.000 1.142 136 G CA 0.315 45.468 45.100 0.087 0.000 0.793 136 G HN 0.469 nan 8.290 nan 0.000 0.534 137 I N 2.419 123.036 120.570 0.079 0.000 2.301 137 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 137 I C 0.401 176.543 176.117 0.041 0.000 1.046 137 I CA -1.333 59.998 61.300 0.052 0.000 1.282 137 I CB 0.757 38.783 38.000 0.044 0.000 1.409 137 I HN -0.288 nan 8.210 nan 0.000 0.484 138 V N 7.204 127.150 119.914 0.054 0.000 2.625 138 V HA 0.110 4.229 4.120 -0.002 0.000 0.305 138 V C 1.545 177.635 176.094 -0.005 0.000 1.055 138 V CA 1.729 64.055 62.300 0.043 0.000 1.209 138 V CB 0.032 31.889 31.823 0.058 0.000 0.877 138 V HN 1.153 nan 8.190 nan 0.000 0.489 139 G N 4.328 113.108 108.800 -0.034 0.000 2.267 139 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.257 139 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.257 139 G C 1.082 175.934 174.900 -0.080 0.000 0.998 139 G CA 0.620 45.671 45.100 -0.083 0.000 0.620 139 G HN 1.429 nan 8.290 nan 0.000 0.529 140 A N 0.615 123.408 122.820 -0.044 0.000 2.019 140 A HA -0.007 4.312 4.320 -0.002 0.000 0.219 140 A C 2.267 179.827 177.584 -0.040 0.000 1.164 140 A CA 2.408 54.425 52.037 -0.033 0.000 0.644 140 A CB -0.344 18.653 19.000 -0.005 0.000 0.805 140 A HN 1.038 nan 8.150 nan 0.000 0.449 141 Q N 0.071 119.841 119.800 -0.049 0.000 2.369 141 Q HA -0.036 4.303 4.340 -0.002 0.000 0.206 141 Q C 1.651 177.623 176.000 -0.047 0.000 0.963 141 Q CA 1.630 57.400 55.803 -0.056 0.000 0.894 141 Q CB -0.826 27.864 28.738 -0.080 0.000 0.965 141 Q HN 0.385 nan 8.270 nan 0.000 0.475 142 V N 1.939 121.823 119.914 -0.050 0.000 2.307 142 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 142 V C -0.531 175.573 176.094 0.017 0.000 1.045 142 V CA 1.731 64.023 62.300 -0.013 0.000 1.024 142 V CB -1.530 30.205 31.823 -0.146 0.000 0.651 142 V HN 0.275 nan 8.190 nan 0.000 0.449 143 P HA -0.071 nan 4.420 nan 0.000 0.219 143 P C 1.877 179.172 177.300 -0.008 0.000 1.150 143 P CA 1.198 64.297 63.100 -0.000 0.000 0.814 143 P CB -0.027 31.661 31.700 -0.019 0.000 0.787 144 L N -1.314 119.886 121.223 -0.038 0.000 2.046 144 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 144 L C 2.599 179.394 176.870 -0.125 0.000 1.077 144 L CA 1.817 56.611 54.840 -0.075 0.000 0.747 144 L CB -1.611 40.403 42.059 -0.076 0.000 0.896 144 L HN 0.074 nan 8.230 nan 0.000 0.432 145 G N -0.389 108.347 108.800 -0.108 0.000 2.432 145 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.219 145 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.219 145 G C 1.755 176.571 174.900 -0.139 0.000 1.135 145 G CA 0.755 45.767 45.100 -0.147 0.000 0.767 145 G HN 0.459 nan 8.290 nan 0.000 0.550 146 A N 0.715 123.501 122.820 -0.057 0.000 1.969 146 A HA 0.238 4.557 4.320 -0.002 0.000 0.218 146 A C 2.624 180.213 177.584 0.008 0.000 1.169 146 A CA 1.843 53.883 52.037 0.004 0.000 0.635 146 A CB -0.721 18.360 19.000 0.134 0.000 0.810 146 A HN 0.454 nan 8.150 nan 0.000 0.445 147 G N -0.096 108.686 108.800 -0.031 0.000 2.421 147 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.217 147 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.217 147 G C 1.469 176.288 174.900 -0.134 0.000 1.143 147 G CA 1.000 46.069 45.100 -0.051 0.000 0.784 147 G HN 0.467 nan 8.290 nan 0.000 0.541 148 I N 1.199 121.637 120.570 -0.220 0.000 2.353 148 I HA -0.072 4.097 4.170 -0.002 0.000 0.248 148 I C 3.194 179.156 176.117 -0.259 0.000 1.119 148 I CA 0.806 61.903 61.300 -0.340 0.000 1.417 148 I CB -0.052 37.632 38.000 -0.526 0.000 1.078 148 I HN 0.223 nan 8.210 nan 0.000 0.421 149 A N 0.710 123.431 122.820 -0.164 0.000 1.930 149 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 149 A C 2.239 179.803 177.584 -0.032 0.000 1.175 149 A CA 1.303 53.285 52.037 -0.092 0.000 0.627 149 A CB -0.706 18.254 19.000 -0.068 0.000 0.815 149 A HN 0.381 nan 8.150 nan 0.000 0.443 150 L N -0.096 121.123 121.223 -0.006 0.000 2.042 150 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 150 L C 2.585 179.461 176.870 0.011 0.000 1.076 150 L CA 2.288 57.150 54.840 0.036 0.000 0.749 150 L CB -0.714 41.372 42.059 0.044 0.000 0.893 150 L HN 0.319 nan 8.230 nan 0.000 0.432 151 A N -1.482 121.295 122.820 -0.072 0.000 1.972 151 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 151 A C 2.372 179.943 177.584 -0.022 0.000 1.169 151 A CA 1.634 53.616 52.037 -0.091 0.000 0.635 151 A CB -1.430 17.465 19.000 -0.175 0.000 0.810 151 A HN 0.646 nan 8.150 nan 0.000 0.446 152 C N -0.745 118.522 119.300 -0.055 0.000 2.432 152 C HA -0.070 4.389 4.460 -0.002 0.000 0.277 152 C C 2.697 177.712 174.990 0.043 0.000 1.249 152 C CA 1.388 60.400 59.018 -0.011 0.000 1.725 152 C CB -0.898 26.831 27.740 -0.018 0.000 2.028 152 C HN 0.730 nan 8.230 nan 0.000 0.477 153 K N -0.515 119.914 120.400 0.050 0.000 2.057 153 K HA -0.192 4.126 4.320 -0.002 0.000 0.206 153 K C 2.096 178.739 176.600 0.071 0.000 1.050 153 K CA 1.504 57.823 56.287 0.054 0.000 0.935 153 K CB -0.458 32.075 32.500 0.055 0.000 0.715 153 K HN 0.554 nan 8.250 nan 0.000 0.439 154 Y N 1.839 122.111 120.300 -0.048 0.000 2.165 154 Y HA -0.193 4.356 4.550 -0.002 0.000 0.286 154 Y C 1.439 177.316 175.900 -0.039 0.000 1.155 154 Y CA 1.832 59.898 58.100 -0.056 0.000 1.164 154 Y CB -0.017 38.401 38.460 -0.071 0.000 0.978 154 Y HN 0.205 nan 8.280 nan 0.000 0.513 155 N N -0.124 118.709 118.700 0.222 0.000 2.336 155 N HA 0.089 4.828 4.740 -0.002 0.000 0.189 155 N C 0.901 176.450 175.510 0.065 0.000 1.113 155 N CA 0.905 54.040 53.050 0.142 0.000 0.858 155 N CB -0.115 38.444 38.487 0.121 0.000 0.970 155 N HN 0.399 nan 8.380 nan 0.000 0.471 156 G N 1.672 110.498 108.800 0.044 0.000 2.395 156 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.300 156 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.300 156 G C 0.796 175.715 174.900 0.033 0.000 0.998 156 G CA 0.516 45.630 45.100 0.022 0.000 1.046 156 G HN 0.372 nan 8.290 nan 0.000 0.513 157 K N -0.476 119.954 120.400 0.049 0.000 2.361 157 K HA 0.172 4.490 4.320 -0.002 0.000 0.194 157 K C 1.193 177.825 176.600 0.054 0.000 1.032 157 K CA 0.330 56.651 56.287 0.057 0.000 1.048 157 K CB 0.378 32.928 32.500 0.083 0.000 0.842 157 K HN 0.421 nan 8.250 nan 0.000 0.526 158 D N 1.516 121.945 120.400 0.047 0.000 2.981 158 D HA -0.151 4.488 4.640 -0.002 0.000 0.223 158 D C -1.025 175.309 176.300 0.057 0.000 1.151 158 D CA 0.894 54.919 54.000 0.041 0.000 0.827 158 D CB -0.904 39.913 40.800 0.028 0.000 1.101 158 D HN 0.355 nan 8.370 nan 0.000 0.426 159 E N -0.699 119.553 120.200 0.086 0.000 2.232 159 E HA 0.621 4.970 4.350 -0.002 0.000 0.265 159 E C 0.404 177.078 176.600 0.123 0.000 1.001 159 E CA -0.776 55.698 56.400 0.123 0.000 0.870 159 E CB 2.034 31.859 29.700 0.209 0.000 1.175 159 E HN 0.167 nan 8.360 nan 0.000 0.407 160 V N -2.107 117.888 119.914 0.136 0.000 3.113 160 V HA 0.657 4.776 4.120 -0.002 0.000 0.316 160 V C -0.819 175.358 176.094 0.138 0.000 1.125 160 V CA -0.944 61.417 62.300 0.101 0.000 1.026 160 V CB 1.759 33.622 31.823 0.067 0.000 1.080 160 V HN 0.875 nan 8.190 nan 0.000 0.444 161 C N 3.406 122.740 119.300 0.056 0.000 2.369 161 C HA 0.797 5.256 4.460 -0.002 0.000 0.322 161 C C -0.744 174.235 174.990 -0.018 0.000 1.258 161 C CA -0.411 58.637 59.018 0.049 0.000 1.487 161 C CB 0.060 27.773 27.740 -0.046 0.000 2.165 161 C HN 0.884 nan 8.230 nan 0.000 0.483 162 L N 5.643 126.877 121.223 0.018 0.000 2.257 162 L HA 0.460 4.799 4.340 -0.002 0.000 0.290 162 L C 0.635 177.473 176.870 -0.053 0.000 1.044 162 L CA 0.696 55.523 54.840 -0.020 0.000 0.810 162 L CB 1.497 43.566 42.059 0.017 0.000 1.193 162 L HN 0.723 nan 8.230 nan 0.000 0.425 163 T N 4.813 119.317 114.554 -0.082 0.000 2.821 163 T HA 0.612 4.961 4.350 -0.002 0.000 0.307 163 T C -0.183 174.547 174.700 0.048 0.000 1.034 163 T CA -0.452 61.625 62.100 -0.039 0.000 0.953 163 T CB 0.537 69.372 68.868 -0.055 0.000 0.968 163 T HN 0.067 nan 8.240 nan 0.000 0.462 164 L N 4.341 125.539 121.223 -0.042 0.000 2.343 164 L HA 0.704 5.042 4.340 -0.002 0.000 0.275 164 L C -0.441 176.434 176.870 0.008 0.000 1.056 164 L CA -0.733 54.048 54.840 -0.097 0.000 0.804 164 L CB 0.556 42.457 42.059 -0.263 0.000 1.203 164 L HN 0.698 nan 8.230 nan 0.000 0.440 165 Y N -0.603 119.626 120.300 -0.119 0.000 2.592 165 Y HA 0.823 5.371 4.550 -0.002 0.000 0.334 165 Y C -0.038 175.772 175.900 -0.151 0.000 1.136 165 Y CA -1.443 56.573 58.100 -0.140 0.000 1.042 165 Y CB 0.743 39.142 38.460 -0.102 0.000 1.325 165 Y HN 0.630 nan 8.280 nan 0.000 0.457 166 G N 0.411 109.181 108.800 -0.051 0.000 2.557 166 G HA2 0.324 4.283 3.960 -0.002 0.000 0.292 166 G HA3 0.324 4.283 3.960 -0.002 0.000 0.292 166 G C -0.253 174.562 174.900 -0.142 0.000 1.237 166 G CA -0.231 44.784 45.100 -0.142 0.000 0.978 166 G HN 0.923 nan 8.290 nan 0.000 0.498 167 D N -1.125 119.098 120.400 -0.295 0.000 2.144 167 D HA -0.045 4.594 4.640 -0.002 0.000 0.199 167 D C 2.152 178.363 176.300 -0.148 0.000 0.984 167 D CA 1.302 54.996 54.000 -0.510 0.000 0.834 167 D CB -0.334 40.110 40.800 -0.594 0.000 0.955 167 D HN 0.471 nan 8.370 nan 0.000 0.465 168 G N 0.548 109.315 108.800 -0.055 0.000 2.418 168 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 168 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 168 G C 1.727 176.654 174.900 0.045 0.000 1.158 168 G CA 0.815 45.923 45.100 0.013 0.000 0.771 168 G HN 0.464 nan 8.290 nan 0.000 0.545 169 A N 0.859 123.710 122.820 0.052 0.000 2.119 169 A HA 0.444 4.763 4.320 -0.002 0.000 0.217 169 A C 2.577 180.192 177.584 0.050 0.000 1.153 169 A CA 1.587 53.656 52.037 0.053 0.000 0.692 169 A CB -0.411 18.625 19.000 0.060 0.000 0.799 169 A HN 0.722 nan 8.150 nan 0.000 0.458 170 A N 0.092 123.001 122.820 0.148 0.000 2.225 170 A HA -0.085 4.234 4.320 -0.002 0.000 0.215 170 A C 1.355 179.069 177.584 0.216 0.000 1.164 170 A CA 1.148 53.298 52.037 0.190 0.000 0.710 170 A CB -0.363 18.877 19.000 0.400 0.000 0.780 170 A HN 0.521 nan 8.150 nan 0.000 0.473 171 N N 0.121 118.929 118.700 0.180 0.000 2.235 171 N HA 0.041 4.780 4.740 -0.002 0.000 0.209 171 N C -0.263 175.321 175.510 0.123 0.000 1.122 171 N CA 0.085 53.249 53.050 0.191 0.000 0.845 171 N CB 0.321 38.880 38.487 0.120 0.000 1.004 171 N HN 0.460 nan 8.380 nan 0.000 0.499 172 Q N -0.049 119.798 119.800 0.079 0.000 2.286 172 Q HA 0.207 4.546 4.340 -0.002 0.000 0.257 172 Q C 1.225 177.270 176.000 0.074 0.000 0.941 172 Q CA -0.165 55.653 55.803 0.024 0.000 0.912 172 Q CB 1.486 30.198 28.738 -0.044 0.000 1.192 172 Q HN 0.240 nan 8.270 nan 0.000 0.410 173 G N 2.658 111.482 108.800 0.039 0.000 2.442 173 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 173 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 173 G C 1.147 176.071 174.900 0.039 0.000 1.141 173 G CA 0.938 46.069 45.100 0.052 0.000 0.763 173 G HN 0.749 nan 8.290 nan 0.000 0.554 174 Q N -0.279 119.500 119.800 -0.036 0.000 2.291 174 Q HA -0.047 4.292 4.340 -0.002 0.000 0.206 174 Q C 2.251 178.128 176.000 -0.205 0.000 0.976 174 Q CA 0.983 56.734 55.803 -0.086 0.000 0.875 174 Q CB -0.356 28.335 28.738 -0.078 0.000 0.927 174 Q HN 0.396 nan 8.270 nan 0.000 0.450 175 I N 0.607 120.984 120.570 -0.323 0.000 2.252 175 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 175 I C 1.702 177.175 176.117 -1.075 0.000 1.102 175 I CA 1.225 62.069 61.300 -0.760 0.000 1.385 175 I CB -0.462 36.952 38.000 -0.977 0.000 1.064 175 I HN 0.115 nan 8.210 nan 0.000 0.414 176 F N 0.680 120.272 119.950 -0.596 0.000 2.259 176 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 176 F C 2.403 178.078 175.800 -0.207 0.000 1.088 176 F CA 1.047 58.812 58.000 -0.391 0.000 1.358 176 F CB -0.679 38.231 39.000 -0.149 0.000 1.040 176 F HN 0.132 nan 8.300 nan 0.000 0.505 177 E N 0.188 120.369 120.200 -0.031 0.000 2.150 177 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 177 E C 2.404 178.959 176.600 -0.075 0.000 0.985 177 E CA 0.942 57.326 56.400 -0.027 0.000 0.814 177 E CB -0.318 29.363 29.700 -0.032 0.000 0.752 177 E HN 0.387 nan 8.360 nan 0.000 0.466 178 A N 0.878 123.597 122.820 -0.169 0.000 1.898 178 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 178 A C 1.785 179.350 177.584 -0.033 0.000 1.181 178 A CA 1.044 53.019 52.037 -0.103 0.000 0.620 178 A CB -0.629 18.297 19.000 -0.124 0.000 0.819 178 A HN 0.191 nan 8.150 nan 0.000 0.442 179 Y N 0.326 120.457 120.300 -0.281 0.000 2.128 179 Y HA -0.128 4.421 4.550 -0.002 0.000 0.284 179 Y C 1.580 177.551 175.900 0.118 0.000 1.154 179 Y CA 0.458 58.391 58.100 -0.278 0.000 1.149 179 Y CB -1.364 36.851 38.460 -0.408 0.000 0.976 179 Y HN 0.469 nan 8.280 nan 0.000 0.505 183 A N -0.141 122.774 122.820 0.158 0.000 1.929 183 A HA 0.238 4.557 4.320 -0.002 0.000 0.216 183 A C 1.935 179.517 177.584 -0.004 0.000 1.176 183 A CA 1.777 53.895 52.037 0.136 0.000 0.628 183 A CB -0.505 18.622 19.000 0.211 0.000 0.816 183 A HN 0.965 nan 8.150 nan 0.000 0.444 184 L N -1.451 119.672 121.223 -0.166 0.000 2.046 184 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 184 L C 1.573 178.428 176.870 -0.025 0.000 1.077 184 L CA 1.561 56.260 54.840 -0.236 0.000 0.747 184 L CB -0.427 41.313 42.059 -0.531 0.000 0.896 184 L HN 0.639 nan 8.230 nan 0.000 0.432 185 W N -0.132 121.196 121.300 0.046 0.000 3.239 185 W HA 0.266 4.925 4.660 -0.002 0.000 0.348 185 W C 0.488 177.035 176.519 0.048 0.000 1.183 185 W CA -0.629 56.741 57.345 0.041 0.000 1.819 185 W CB -0.817 28.670 29.460 0.045 0.000 1.091 185 W HN 0.091 nan 8.180 nan 0.000 0.629 186 K N 0.823 121.360 120.400 0.228 0.000 3.257 186 K HA -0.210 4.109 4.320 -0.002 0.000 0.270 186 K C -0.035 176.667 176.600 0.171 0.000 0.984 186 K CA 0.306 56.696 56.287 0.171 0.000 0.739 186 K CB -1.918 30.654 32.500 0.119 0.000 1.351 186 K HN 0.153 nan 8.250 nan 0.000 0.463 187 L N 1.481 122.824 121.223 0.200 0.000 2.397 187 L HA 0.185 4.524 4.340 -0.002 0.000 0.271 187 L C -1.129 175.805 176.870 0.105 0.000 1.148 187 L CA -1.889 53.046 54.840 0.158 0.000 0.825 187 L CB 0.225 42.392 42.059 0.180 0.000 1.117 187 L HN 0.012 nan 8.230 nan 0.000 0.456 188 P HA 0.022 nan 4.420 nan 0.000 0.226 188 P C -0.503 176.796 177.300 -0.003 0.000 1.783 188 P CA -0.093 63.036 63.100 0.048 0.000 0.980 188 P CB -0.094 31.631 31.700 0.042 0.000 1.967 189 C N 3.344 122.615 119.300 -0.048 0.000 2.303 189 C HA 0.508 4.966 4.460 -0.002 0.000 0.326 189 C C 0.211 175.035 174.990 -0.276 0.000 1.285 189 C CA -0.811 58.060 59.018 -0.245 0.000 1.675 189 C CB -0.400 27.060 27.740 -0.467 0.000 2.289 189 C HN 0.338 nan 8.230 nan 0.000 0.512 190 I N 6.675 127.102 120.570 -0.239 0.000 2.330 190 I HA 0.288 4.457 4.170 -0.002 0.000 0.286 190 I C -0.686 175.345 176.117 -0.143 0.000 1.025 190 I CA -0.104 61.131 61.300 -0.108 0.000 1.197 190 I CB 0.439 38.431 38.000 -0.013 0.000 1.358 190 I HN 0.504 nan 8.210 nan 0.000 0.467 191 F N 7.094 127.118 119.950 0.123 0.000 2.445 191 F HA 0.384 4.910 4.527 -0.002 0.000 0.359 191 F C 0.437 176.297 175.800 0.101 0.000 1.101 191 F CA -0.140 57.985 58.000 0.209 0.000 1.177 191 F CB 0.489 39.695 39.000 0.344 0.000 1.110 191 F HN 0.229 nan 8.300 nan 0.000 0.522 192 I N 3.945 124.595 120.570 0.134 0.000 2.410 192 I HA 0.215 4.384 4.170 -0.002 0.000 0.286 192 I C -0.854 174.931 176.117 -0.552 0.000 1.009 192 I CA -0.605 60.622 61.300 -0.122 0.000 1.111 192 I CB 1.622 39.568 38.000 -0.090 0.000 1.262 192 I HN 0.525 nan 8.210 nan 0.000 0.443 193 C N 6.891 125.839 119.300 -0.586 0.000 2.239 193 C HA 0.313 4.772 4.460 -0.002 0.000 0.325 193 C C 0.428 175.159 174.990 -0.432 0.000 1.231 193 C CA -0.403 58.115 59.018 -0.832 0.000 1.652 193 C CB -0.500 26.894 27.740 -0.575 0.000 2.284 193 C HN 0.721 nan 8.230 nan 0.000 0.499 194 E N 4.171 124.141 120.200 -0.383 0.000 2.070 194 E HA 0.068 4.417 4.350 -0.002 0.000 0.282 194 E C -0.288 176.166 176.600 -0.242 0.000 1.104 194 E CA 0.089 56.354 56.400 -0.225 0.000 0.876 194 E CB 0.429 30.036 29.700 -0.155 0.000 1.055 194 E HN 0.617 nan 8.360 nan 0.000 0.401 195 N N 3.385 121.960 118.700 -0.209 0.000 2.589 195 N HA 0.023 4.762 4.740 -0.002 0.000 0.232 195 N C -0.430 175.008 175.510 -0.121 0.000 1.015 195 N CA -0.532 52.387 53.050 -0.219 0.000 0.931 195 N CB 0.277 38.656 38.487 -0.181 0.000 1.150 195 N HN 0.301 nan 8.380 nan 0.000 0.512 196 N N 2.742 121.371 118.700 -0.120 0.000 2.279 196 N HA 0.147 4.886 4.740 -0.002 0.000 0.226 196 N C -0.066 175.361 175.510 -0.140 0.000 1.126 196 N CA -0.314 52.683 53.050 -0.089 0.000 0.846 196 N CB 0.084 38.520 38.487 -0.085 0.000 1.050 196 N HN 0.552 nan 8.380 nan 0.000 0.502 197 R N -2.485 117.896 120.500 -0.199 0.000 3.884 197 R HA -0.224 4.115 4.340 -0.002 0.000 0.464 197 R C -1.090 174.763 176.300 -0.745 0.000 0.963 197 R CA 1.406 57.245 56.100 -0.434 0.000 1.408 197 R CB -2.073 27.896 30.300 -0.552 0.000 2.054 197 R HN 0.374 nan 8.270 nan 0.000 0.522 198 Y N -0.738 119.519 120.300 -0.071 0.000 2.433 198 Y HA 0.612 5.161 4.550 -0.002 0.000 0.337 198 Y C 0.839 176.669 175.900 -0.117 0.000 1.026 198 Y CA -0.363 57.671 58.100 -0.109 0.000 1.037 198 Y CB 2.154 40.523 38.460 -0.152 0.000 1.245 198 Y HN 0.093 nan 8.280 nan 0.000 0.443 202 T N 2.396 116.813 114.554 -0.229 0.000 2.749 202 T HA 0.562 4.911 4.350 -0.002 0.000 0.287 202 T C 0.663 175.388 174.700 0.042 0.000 0.970 202 T CA 0.175 62.241 62.100 -0.056 0.000 0.980 202 T CB 1.623 70.467 68.868 -0.039 0.000 0.924 202 T HN 0.554 nan 8.240 nan 0.000 0.456 203 S N 2.123 117.894 115.700 0.119 0.000 2.600 203 S HA 0.143 4.612 4.470 -0.002 0.000 0.265 203 S C 1.987 176.581 174.600 -0.010 0.000 1.325 203 S CA -0.392 57.832 58.200 0.041 0.000 1.002 203 S CB 0.544 63.792 63.200 0.080 0.000 0.921 203 S HN 0.654 nan 8.310 nan 0.000 0.554 204 V N -0.339 119.541 119.914 -0.056 0.000 2.332 204 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 204 V C 2.456 178.579 176.094 0.049 0.000 1.055 204 V CA 1.856 64.190 62.300 0.057 0.000 1.038 204 V CB -1.456 30.447 31.823 0.133 0.000 0.651 204 V HN 0.948 nan 8.190 nan 0.000 0.450 205 E N 1.351 121.561 120.200 0.016 0.000 2.204 205 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 205 E C 2.126 178.735 176.600 0.015 0.000 0.990 205 E CA 1.466 57.871 56.400 0.010 0.000 0.821 205 E CB -0.539 29.167 29.700 0.010 0.000 0.750 205 E HN 0.666 nan 8.360 nan 0.000 0.477 206 R N 0.018 120.533 120.500 0.026 0.000 2.280 206 R HA 0.259 4.598 4.340 -0.002 0.000 0.195 206 R C 1.792 178.105 176.300 0.022 0.000 0.935 206 R CA 0.708 56.823 56.100 0.025 0.000 1.033 206 R CB 0.299 30.619 30.300 0.034 0.000 0.964 206 R HN 0.233 nan 8.270 nan 0.000 0.489 207 A N 0.533 123.372 122.820 0.032 0.000 2.108 207 A HA 0.417 4.736 4.320 -0.002 0.000 0.206 207 A C 0.703 178.315 177.584 0.046 0.000 1.212 207 A CA 0.249 52.309 52.037 0.038 0.000 0.843 207 A CB 0.589 19.619 19.000 0.049 0.000 0.902 207 A HN 0.172 nan 8.150 nan 0.000 0.477 208 A N -0.604 122.244 122.820 0.046 0.000 2.318 208 A HA 0.670 4.989 4.320 -0.002 0.000 0.317 208 A C 1.003 178.566 177.584 -0.035 0.000 1.159 208 A CA 0.140 52.188 52.037 0.018 0.000 0.799 208 A CB 0.966 19.981 19.000 0.026 0.000 1.194 208 A HN 0.975 nan 8.150 nan 0.000 0.479 209 A N 1.735 124.530 122.820 -0.043 0.000 1.978 209 A HA 0.157 4.475 4.320 -0.002 0.000 0.220 209 A C 1.368 178.902 177.584 -0.082 0.000 1.170 209 A CA 1.975 53.980 52.037 -0.054 0.000 0.636 209 A CB -0.191 18.777 19.000 -0.054 0.000 0.810 209 A HN 1.429 nan 8.150 nan 0.000 0.448 210 S N -1.096 114.531 115.700 -0.122 0.000 2.605 210 S HA 0.396 4.864 4.470 -0.002 0.000 0.308 210 S C 0.575 174.982 174.600 -0.323 0.000 1.113 210 S CA 0.156 58.249 58.200 -0.178 0.000 1.049 210 S CB 1.269 64.366 63.200 -0.171 0.000 1.001 210 S HN 0.529 nan 8.310 nan 0.000 0.480 211 T N 0.313 114.678 114.554 -0.315 0.000 3.188 211 T HA 0.238 4.587 4.350 -0.002 0.000 0.250 211 T C -0.266 174.126 174.700 -0.513 0.000 1.077 211 T CA -0.201 61.601 62.100 -0.497 0.000 0.967 211 T CB -0.304 68.452 68.868 -0.186 0.000 1.006 211 T HN 0.488 nan 8.240 nan 0.000 0.552 212 D N 1.858 122.035 120.400 -0.372 0.000 2.563 212 D HA 0.199 4.838 4.640 -0.002 0.000 0.222 212 D C 0.223 176.380 176.300 -0.239 0.000 1.145 212 D CA -0.354 53.538 54.000 -0.181 0.000 1.001 212 D CB 0.101 40.762 40.800 -0.231 0.000 1.049 212 D HN 0.350 nan 8.370 nan 0.000 0.515 213 Y N 0.252 120.591 120.300 0.066 0.000 2.256 213 Y HA -0.295 4.254 4.550 -0.002 0.000 0.288 213 Y C 2.177 178.089 175.900 0.020 0.000 1.155 213 Y CA 0.984 59.113 58.100 0.048 0.000 1.203 213 Y CB -0.779 37.722 38.460 0.068 0.000 0.980 213 Y HN 0.452 nan 8.280 nan 0.000 0.530 214 Y N -0.323 119.988 120.300 0.018 0.000 2.639 214 Y HA 0.070 4.618 4.550 -0.002 0.000 0.297 214 Y C 1.062 176.846 175.900 -0.193 0.000 1.151 214 Y CA 0.098 58.165 58.100 -0.055 0.000 1.335 214 Y CB -0.808 37.631 38.460 -0.035 0.000 0.994 214 Y HN -0.011 nan 8.280 nan 0.000 0.548 215 K N -0.072 119.881 120.400 -0.746 0.000 2.374 215 K HA 0.205 4.523 4.320 -0.002 0.000 0.202 215 K C 1.380 177.599 176.600 -0.634 0.000 1.040 215 K CA -0.250 55.421 56.287 -1.026 0.000 1.085 215 K CB 0.375 32.099 32.500 -1.293 0.000 0.873 215 K HN 0.080 nan 8.250 nan 0.000 0.539 216 R N 0.562 120.831 120.500 -0.386 0.000 2.193 216 R HA -0.042 4.297 4.340 -0.002 0.000 0.229 216 R C 1.990 178.047 176.300 -0.405 0.000 1.110 216 R CA 1.118 57.087 56.100 -0.217 0.000 0.988 216 R CB -0.761 29.538 30.300 -0.001 0.000 0.871 216 R HN 0.274 nan 8.270 nan 0.000 0.458 217 G N 0.744 109.095 108.800 -0.748 0.000 2.559 217 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 217 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 217 G C 0.580 174.904 174.900 -0.961 0.000 1.126 217 G CA 0.623 45.005 45.100 -1.196 0.000 0.778 217 G HN 0.323 nan 8.290 nan 0.000 0.543 218 D N 0.300 120.372 120.400 -0.545 0.000 4.541 218 D HA -0.324 4.315 4.640 -0.002 0.000 0.209 218 D C 1.722 177.920 176.300 -0.170 0.000 0.584 218 D CA 2.354 56.169 54.000 -0.309 0.000 1.297 218 D CB -1.559 39.042 40.800 -0.332 0.000 0.807 218 D HN 0.533 nan 8.370 nan 0.000 0.433 219 F N 1.225 121.185 119.950 0.017 0.000 2.451 219 F HA 0.322 4.848 4.527 -0.002 0.000 0.299 219 F C 1.455 177.252 175.800 -0.005 0.000 1.101 219 F CA 0.053 58.056 58.000 0.004 0.000 1.436 219 F CB -0.489 38.511 39.000 -0.000 0.000 1.074 219 F HN 0.015 nan 8.300 nan 0.000 0.553 220 I N 4.095 124.576 120.570 -0.148 0.000 2.365 220 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 220 I C -1.962 174.149 176.117 -0.010 0.000 1.004 220 I CA -2.285 59.002 61.300 -0.021 0.000 1.311 220 I CB 1.062 38.962 38.000 -0.166 0.000 1.401 220 I HN -0.203 nan 8.210 nan 0.000 0.491 221 P HA 0.197 nan 4.420 nan 0.000 0.272 221 P C -0.335 176.993 177.300 0.047 0.000 1.223 221 P CA 0.007 63.115 63.100 0.013 0.000 0.784 221 P CB 1.147 32.828 31.700 -0.032 0.000 0.923 222 G N 0.937 109.825 108.800 0.147 0.000 2.695 222 G HA2 0.705 4.663 3.960 -0.002 0.000 0.290 222 G HA3 0.705 4.663 3.960 -0.002 0.000 0.290 222 G C -1.440 173.624 174.900 0.273 0.000 1.410 222 G CA -0.958 44.253 45.100 0.184 0.000 0.844 222 G HN 0.663 nan 8.290 nan 0.000 0.478 223 L N -2.038 119.309 121.223 0.208 0.000 2.505 223 L HA 0.846 5.185 4.340 -0.002 0.000 0.259 223 L C -0.870 175.889 176.870 -0.184 0.000 0.952 223 L CA -1.204 53.644 54.840 0.015 0.000 0.840 223 L CB 2.495 44.509 42.059 -0.075 0.000 1.358 223 L HN 0.596 nan 8.230 nan 0.000 0.409 224 R N 1.974 122.158 120.500 -0.527 0.000 2.294 224 R HA 0.817 5.156 4.340 -0.002 0.000 0.319 224 R C -1.375 174.756 176.300 -0.280 0.000 0.984 224 R CA -0.422 55.373 56.100 -0.508 0.000 0.861 224 R CB 1.829 31.615 30.300 -0.858 0.000 1.104 224 R HN 0.670 nan 8.270 nan 0.000 0.451 225 V N 2.476 122.284 119.914 -0.176 0.000 2.960 225 V HA 0.198 4.316 4.120 -0.002 0.000 0.315 225 V C -0.527 175.511 176.094 -0.094 0.000 1.087 225 V CA -0.933 61.293 62.300 -0.124 0.000 0.982 225 V CB 1.937 33.705 31.823 -0.091 0.000 1.039 225 V HN 0.735 nan 8.190 nan 0.000 0.437 226 D N 2.258 122.612 120.400 -0.078 0.000 2.374 226 D HA 0.324 4.963 4.640 -0.002 0.000 0.240 226 D C 0.494 176.763 176.300 -0.052 0.000 1.229 226 D CA 0.287 54.253 54.000 -0.058 0.000 0.895 226 D CB 0.938 41.708 40.800 -0.050 0.000 1.046 226 D HN 0.715 nan 8.370 nan 0.000 0.498 230 I N 4.106 124.617 120.570 -0.098 0.000 2.248 230 I HA -0.227 3.941 4.170 -0.002 0.000 0.248 230 I C 1.683 177.707 176.117 -0.155 0.000 1.107 230 I CA 1.701 62.915 61.300 -0.144 0.000 1.373 230 I CB 0.076 37.978 38.000 -0.164 0.000 1.055 230 I HN 0.588 nan 8.210 nan 0.000 0.418 231 L N -0.940 120.212 121.223 -0.118 0.000 2.109 231 L HA -0.217 4.121 4.340 -0.002 0.000 0.207 231 L C 2.650 179.490 176.870 -0.051 0.000 1.086 231 L CA 1.133 55.926 54.840 -0.079 0.000 0.760 231 L CB -0.924 41.096 42.059 -0.066 0.000 0.910 231 L HN 0.357 nan 8.230 nan 0.000 0.437 232 C N -0.729 118.539 119.300 -0.053 0.000 2.432 232 C HA -0.115 4.344 4.460 -0.002 0.000 0.277 232 C C 2.861 177.822 174.990 -0.048 0.000 1.249 232 C CA 0.429 59.420 59.018 -0.045 0.000 1.725 232 C CB -0.441 27.268 27.740 -0.051 0.000 2.028 232 C HN 0.326 nan 8.230 nan 0.000 0.477 233 V N 0.940 120.817 119.914 -0.062 0.000 2.295 233 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 233 V C 2.651 178.719 176.094 -0.044 0.000 1.049 233 V CA 2.212 64.479 62.300 -0.055 0.000 1.024 233 V CB -0.782 30.999 31.823 -0.070 0.000 0.648 233 V HN 0.512 nan 8.190 nan 0.000 0.447 234 R N -0.230 120.227 120.500 -0.072 0.000 2.091 234 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 234 R C 2.337 178.642 176.300 0.008 0.000 1.136 234 R CA 1.672 57.739 56.100 -0.055 0.000 0.959 234 R CB -0.141 30.099 30.300 -0.101 0.000 0.856 234 R HN 0.483 nan 8.270 nan 0.000 0.437 235 E N 0.208 120.416 120.200 0.014 0.000 2.072 235 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 235 E C 1.871 178.515 176.600 0.074 0.000 0.985 235 E CA 1.290 57.718 56.400 0.047 0.000 0.801 235 E CB -0.273 29.443 29.700 0.028 0.000 0.750 235 E HN 0.454 nan 8.360 nan 0.000 0.452 236 A N 0.694 123.534 122.820 0.033 0.000 1.933 236 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 236 A C 2.429 180.097 177.584 0.140 0.000 1.175 236 A CA 2.013 54.079 52.037 0.049 0.000 0.628 236 A CB -0.798 18.193 19.000 -0.015 0.000 0.814 236 A HN 0.239 nan 8.150 nan 0.000 0.444 237 T N -0.320 114.288 114.554 0.090 0.000 2.777 237 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 237 T C 2.045 176.813 174.700 0.114 0.000 1.040 237 T CA 1.458 63.612 62.100 0.091 0.000 1.141 237 T CB -0.227 68.672 68.868 0.050 0.000 0.868 237 T HN 0.509 nan 8.240 nan 0.000 0.444 238 R N -0.042 120.528 120.500 0.116 0.000 2.096 238 R HA -0.020 4.319 4.340 -0.002 0.000 0.235 238 R C 2.212 178.602 176.300 0.151 0.000 1.127 238 R CA 1.274 57.443 56.100 0.115 0.000 0.968 238 R CB -0.460 29.904 30.300 0.107 0.000 0.861 238 R HN 0.407 nan 8.270 nan 0.000 0.440 239 F N 1.228 121.208 119.950 0.049 0.000 2.113 239 F HA -0.075 4.451 4.527 -0.002 0.000 0.297 239 F C 2.250 178.107 175.800 0.094 0.000 1.103 239 F CA 1.354 59.394 58.000 0.066 0.000 1.248 239 F CB -0.330 38.697 39.000 0.046 0.000 0.999 239 F HN -0.055 nan 8.300 nan 0.000 0.475 240 A N 0.546 123.511 122.820 0.242 0.000 1.933 240 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 240 A C 2.378 180.004 177.584 0.069 0.000 1.175 240 A CA 1.644 53.750 52.037 0.114 0.000 0.628 240 A CB -1.534 17.557 19.000 0.151 0.000 0.814 240 A HN 0.536 nan 8.150 nan 0.000 0.444 241 A N -0.095 122.766 122.820 0.068 0.000 1.873 241 A HA 0.195 4.514 4.320 -0.002 0.000 0.215 241 A C 2.499 180.101 177.584 0.031 0.000 1.186 241 A CA 1.960 54.031 52.037 0.056 0.000 0.616 241 A CB -1.002 18.032 19.000 0.056 0.000 0.823 241 A HN 1.033 nan 8.150 nan 0.000 0.442 242 A N -1.602 121.215 122.820 -0.004 0.000 1.933 242 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 242 A C 2.111 179.653 177.584 -0.070 0.000 1.175 242 A CA 1.632 53.645 52.037 -0.040 0.000 0.628 242 A CB -0.793 18.171 19.000 -0.059 0.000 0.814 242 A HN 0.723 nan 8.150 nan 0.000 0.444 243 Y N 0.072 120.219 120.300 -0.255 0.000 2.128 243 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 243 Y C 2.569 178.404 175.900 -0.108 0.000 1.154 243 Y CA 1.841 59.793 58.100 -0.247 0.000 1.149 243 Y CB -0.699 37.557 38.460 -0.340 0.000 0.976 243 Y HN 0.369 nan 8.280 nan 0.000 0.505 244 C N 0.519 119.913 119.300 0.156 0.000 2.440 244 C HA -0.096 4.363 4.460 -0.002 0.000 0.278 244 C C 2.618 177.613 174.990 0.008 0.000 1.295 244 C CA 1.050 60.129 59.018 0.101 0.000 1.738 244 C CB -1.158 26.652 27.740 0.117 0.000 1.987 244 C HN 0.510 nan 8.230 nan 0.000 0.492 245 R N 1.415 121.913 120.500 -0.003 0.000 2.189 245 R HA -0.082 4.257 4.340 -0.002 0.000 0.223 245 R C 2.095 178.369 176.300 -0.043 0.000 1.092 245 R CA 1.562 57.655 56.100 -0.011 0.000 0.989 245 R CB -0.328 29.971 30.300 -0.002 0.000 0.876 245 R HN 0.684 nan 8.270 nan 0.000 0.457 246 S N -0.790 114.855 115.700 -0.092 0.000 2.603 246 S HA 0.098 4.566 4.470 -0.002 0.000 0.220 246 S C 1.353 175.880 174.600 -0.121 0.000 0.967 246 S CA 0.381 58.512 58.200 -0.115 0.000 0.920 246 S CB 0.568 63.669 63.200 -0.165 0.000 0.773 246 S HN 0.474 nan 8.310 nan 0.000 0.529 247 G N 1.517 110.254 108.800 -0.104 0.000 2.157 247 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 247 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 247 G C 0.642 175.478 174.900 -0.107 0.000 0.979 247 G CA 0.380 45.434 45.100 -0.076 0.000 0.650 247 G HN 0.549 nan 8.290 nan 0.000 0.529 248 K N 0.319 120.576 120.400 -0.239 0.000 2.504 248 K HA 0.389 4.707 4.320 -0.002 0.000 0.195 248 K C 1.683 178.248 176.600 -0.058 0.000 1.036 248 K CA 0.763 56.872 56.287 -0.297 0.000 0.984 248 K CB 0.009 31.989 32.500 -0.867 0.000 0.788 248 K HN 1.504 nan 8.250 nan 0.000 0.488 249 G N 1.522 110.347 108.800 0.041 0.000 2.500 249 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.209 249 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.209 249 G C -2.937 172.139 174.900 0.293 0.000 1.283 249 G CA -0.888 44.316 45.100 0.173 0.000 0.960 249 G HN -0.056 nan 8.290 nan 0.000 0.528 250 P HA 0.606 nan 4.420 nan 0.000 0.274 250 P C -0.368 177.096 177.300 0.272 0.000 1.246 250 P CA -0.044 63.233 63.100 0.295 0.000 0.795 250 P CB 1.627 33.579 31.700 0.419 0.000 1.006 251 I N 0.095 120.784 120.570 0.198 0.000 2.841 251 I HA 0.317 4.486 4.170 -0.002 0.000 0.298 251 I C -1.386 174.824 176.117 0.154 0.000 1.304 251 I CA -1.118 60.210 61.300 0.046 0.000 1.019 251 I CB 1.911 39.768 38.000 -0.237 0.000 1.282 251 I HN 0.100 nan 8.210 nan 0.000 0.432 255 L N 4.047 125.220 121.223 -0.083 0.000 2.262 255 L HA 0.327 4.666 4.340 -0.002 0.000 0.288 255 L C 0.026 176.856 176.870 -0.066 0.000 1.035 255 L CA 0.045 54.842 54.840 -0.073 0.000 0.820 255 L CB 1.332 43.352 42.059 -0.066 0.000 1.204 255 L HN 0.486 nan 8.230 nan 0.000 0.424 256 Q N 2.462 122.232 119.800 -0.050 0.000 2.361 256 Q HA 0.366 4.705 4.340 -0.002 0.000 0.250 256 Q C 0.124 176.119 176.000 -0.009 0.000 1.023 256 Q CA -0.037 55.751 55.803 -0.025 0.000 0.915 256 Q CB 1.428 30.156 28.738 -0.017 0.000 1.238 256 Q HN 0.689 nan 8.270 nan 0.000 0.451 257 T N 1.446 116.002 114.554 0.003 0.000 2.573 257 T HA 0.606 4.954 4.350 -0.002 0.000 0.259 257 T C -2.043 172.731 174.700 0.125 0.000 0.886 257 T CA -0.397 61.719 62.100 0.028 0.000 1.110 257 T CB 1.005 69.860 68.868 -0.021 0.000 1.421 257 T HN 0.507 nan 8.240 nan 0.000 0.523 258 Y N 0.537 120.789 120.300 -0.080 0.000 2.521 258 Y HA 0.499 5.048 4.550 -0.002 0.000 0.326 258 Y C -1.284 174.532 175.900 -0.140 0.000 1.176 258 Y CA -0.937 57.134 58.100 -0.049 0.000 1.079 258 Y CB 1.155 39.606 38.460 -0.015 0.000 1.341 258 Y HN 0.810 nan 8.280 nan 0.000 0.456 259 R N 3.652 123.999 120.500 -0.255 0.000 2.338 259 R HA 0.407 4.746 4.340 -0.002 0.000 0.317 259 R C -0.890 175.449 176.300 0.066 0.000 0.968 259 R CA -0.597 55.434 56.100 -0.115 0.000 0.849 259 R CB 0.932 31.205 30.300 -0.046 0.000 1.128 259 R HN 0.638 nan 8.270 nan 0.000 0.448 260 Y N 0.846 121.287 120.300 0.234 0.000 2.263 260 Y HA 0.017 4.566 4.550 -0.002 0.000 0.292 260 Y C 0.622 176.581 175.900 0.097 0.000 1.130 260 Y CA 0.566 58.798 58.100 0.219 0.000 1.179 260 Y CB -0.555 38.013 38.460 0.180 0.000 0.998 260 Y HN 0.643 nan 8.280 nan 0.000 0.532 261 H N -1.196 117.989 119.070 0.193 0.000 2.505 261 H HA 0.458 5.012 4.556 -0.002 0.000 0.358 261 H C 0.964 176.335 175.328 0.071 0.000 1.304 261 H CA -0.117 55.990 56.048 0.098 0.000 1.393 261 H CB 0.248 30.043 29.762 0.055 0.000 1.591 261 H HN 0.179 nan 8.280 nan 0.000 0.595 262 G N -1.153 107.753 108.800 0.177 0.000 2.570 262 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.276 262 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.276 262 G C 0.718 175.734 174.900 0.195 0.000 1.346 262 G CA 0.123 45.326 45.100 0.171 0.000 1.034 262 G HN 0.865 nan 8.290 nan 0.000 0.512 263 H N -0.739 118.413 119.070 0.136 0.000 2.319 263 H HA -0.025 4.529 4.556 -0.002 0.000 0.297 263 H C 1.489 176.888 175.328 0.118 0.000 1.097 263 H CA 1.946 58.069 56.048 0.125 0.000 1.285 263 H CB 0.004 29.820 29.762 0.090 0.000 1.368 263 H HN 0.543 nan 8.280 nan 0.000 0.495 267 D N 3.293 123.714 120.400 0.036 0.000 2.440 267 D HA 0.522 5.161 4.640 -0.002 0.000 0.239 267 D C -1.297 175.036 176.300 0.056 0.000 1.084 267 D CA -1.985 52.064 54.000 0.081 0.000 0.843 267 D CB 1.949 42.847 40.800 0.165 0.000 1.097 267 D HN 0.021 nan 8.370 nan 0.000 0.531 268 P HA 0.048 nan 4.420 nan 0.000 0.228 268 P C 0.830 178.087 177.300 -0.072 0.000 1.151 268 P CA 0.742 63.828 63.100 -0.023 0.000 0.770 268 P CB 0.041 31.720 31.700 -0.034 0.000 0.786 269 G N 0.518 109.273 108.800 -0.075 0.000 2.323 269 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.292 269 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.292 269 G C 0.546 175.095 174.900 -0.586 0.000 1.040 269 G CA 0.330 45.266 45.100 -0.274 0.000 0.942 269 G HN 0.534 nan 8.290 nan 0.000 0.506 270 V N -3.328 116.289 119.914 -0.496 0.000 3.382 270 V HA 0.452 4.571 4.120 -0.002 0.000 0.296 270 V C 1.860 177.744 176.094 -0.350 0.000 1.529 270 V CA 1.378 63.437 62.300 -0.403 0.000 1.048 270 V CB 0.228 31.929 31.823 -0.203 0.000 0.878 270 V HN 0.980 nan 8.190 nan 0.000 0.442 271 S N 0.741 116.227 115.700 -0.357 0.000 2.496 271 S HA 0.022 4.491 4.470 -0.002 0.000 0.224 271 S C 1.464 176.031 174.600 -0.056 0.000 0.996 271 S CA 1.019 59.142 58.200 -0.127 0.000 0.927 271 S CB -0.596 62.608 63.200 0.008 0.000 0.774 271 S HN 0.990 nan 8.310 nan 0.000 0.524 272 Y N 1.303 121.567 120.300 -0.060 0.000 2.588 272 Y HA 0.561 5.109 4.550 -0.002 0.000 0.247 272 Y C 0.146 176.008 175.900 -0.063 0.000 1.157 272 Y CA -1.317 56.753 58.100 -0.050 0.000 1.215 272 Y CB 0.003 38.422 38.460 -0.068 0.000 1.245 272 Y HN 0.354 nan 8.280 nan 0.000 0.534 273 R N -0.631 119.704 120.500 -0.275 0.000 2.690 273 R HA 0.530 4.869 4.340 -0.002 0.000 0.269 273 R C -1.160 175.061 176.300 -0.131 0.000 1.037 273 R CA -0.388 55.640 56.100 -0.120 0.000 0.877 273 R CB 0.871 31.065 30.300 -0.177 0.000 1.255 273 R HN 0.116 nan 8.270 nan 0.000 0.467 274 T N -1.028 113.512 114.554 -0.023 0.000 2.918 274 T HA 0.333 4.682 4.350 -0.002 0.000 0.283 274 T C 0.875 175.563 174.700 -0.020 0.000 1.001 274 T CA -0.942 61.142 62.100 -0.027 0.000 1.041 274 T CB 1.679 70.550 68.868 0.004 0.000 1.028 274 T HN 0.697 nan 8.240 nan 0.000 0.511 275 R N 0.501 120.980 120.500 -0.036 0.000 2.115 275 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 275 R C 2.401 178.691 176.300 -0.017 0.000 1.111 275 R CA 1.686 57.766 56.100 -0.033 0.000 0.976 275 R CB -0.312 29.961 30.300 -0.045 0.000 0.870 275 R HN 0.916 nan 8.270 nan 0.000 0.445 276 E N 1.165 121.359 120.200 -0.011 0.000 2.106 276 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 276 E C 1.739 178.338 176.600 -0.001 0.000 0.984 276 E CA 1.533 57.928 56.400 -0.010 0.000 0.806 276 E CB -0.240 29.457 29.700 -0.005 0.000 0.750 276 E HN 0.443 nan 8.360 nan 0.000 0.458 277 E N 0.864 121.080 120.200 0.027 0.000 2.051 277 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 277 E C 2.128 178.733 176.600 0.009 0.000 0.991 277 E CA 1.592 58.019 56.400 0.045 0.000 0.799 277 E CB -0.195 29.585 29.700 0.133 0.000 0.748 277 E HN 0.441 nan 8.360 nan 0.000 0.449 278 I N 1.016 121.631 120.570 0.076 0.000 2.163 278 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 278 I C 2.624 178.725 176.117 -0.027 0.000 1.085 278 I CA 1.124 62.488 61.300 0.107 0.000 1.347 278 I CB -0.395 37.700 38.000 0.158 0.000 1.044 278 I HN 0.219 nan 8.210 nan 0.000 0.408 279 Q N 0.335 120.103 119.800 -0.053 0.000 2.224 279 Q HA -0.223 4.116 4.340 -0.002 0.000 0.203 279 Q C 1.970 177.921 176.000 -0.081 0.000 0.970 279 Q CA 1.269 57.017 55.803 -0.091 0.000 0.865 279 Q CB -0.317 28.376 28.738 -0.074 0.000 0.922 279 Q HN 0.586 nan 8.270 nan 0.000 0.445 280 E N 0.054 120.212 120.200 -0.069 0.000 2.072 280 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 280 E C 1.954 178.504 176.600 -0.083 0.000 0.985 280 E CA 0.989 57.351 56.400 -0.064 0.000 0.801 280 E CB 0.306 29.975 29.700 -0.051 0.000 0.750 280 E HN 0.097 nan 8.360 nan 0.000 0.452 281 V N 1.233 121.060 119.914 -0.145 0.000 2.358 281 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 281 V C 2.585 178.671 176.094 -0.013 0.000 1.047 281 V CA 2.027 64.228 62.300 -0.164 0.000 1.035 281 V CB -0.621 30.910 31.823 -0.487 0.000 0.658 281 V HN 0.276 nan 8.190 nan 0.000 0.452 282 R N 0.851 121.354 120.500 0.005 0.000 2.070 282 R HA -0.186 4.152 4.340 -0.002 0.000 0.233 282 R C 2.610 178.899 176.300 -0.019 0.000 1.137 282 R CA 2.135 58.226 56.100 -0.016 0.000 0.945 282 R CB -0.376 29.740 30.300 -0.306 0.000 0.845 282 R HN 0.669 nan 8.270 nan 0.000 0.430 283 S N -0.003 115.669 115.700 -0.045 0.000 2.406 283 S HA -0.120 4.348 4.470 -0.002 0.000 0.228 283 S C 1.920 176.512 174.600 -0.013 0.000 1.020 283 S CA 1.184 59.366 58.200 -0.030 0.000 0.965 283 S CB -0.074 63.104 63.200 -0.037 0.000 0.798 283 S HN 0.386 nan 8.310 nan 0.000 0.488 284 K N 1.407 121.799 120.400 -0.015 0.000 2.211 284 K HA 0.083 4.401 4.320 -0.002 0.000 0.201 284 K C 0.617 177.217 176.600 0.000 0.000 1.052 284 K CA 1.156 57.437 56.287 -0.010 0.000 0.973 284 K CB 0.183 32.671 32.500 -0.021 0.000 0.766 284 K HN 0.509 nan 8.250 nan 0.000 0.466 285 S N 0.044 115.750 115.700 0.011 0.000 2.949 285 S HA 0.074 4.543 4.470 -0.002 0.000 0.246 285 S C -0.894 173.741 174.600 0.057 0.000 0.899 285 S CA -0.824 57.389 58.200 0.021 0.000 1.091 285 S CB -0.112 63.089 63.200 0.002 0.000 1.199 285 S HN 0.276 nan 8.310 nan 0.000 0.507 286 D N 3.719 124.175 120.400 0.093 0.000 2.434 286 D HA 0.182 4.820 4.640 -0.002 0.000 0.252 286 D C -0.410 175.940 176.300 0.084 0.000 1.185 286 D CA -1.385 52.708 54.000 0.155 0.000 0.886 286 D CB 1.074 41.968 40.800 0.156 0.000 1.148 286 D HN 0.118 nan 8.370 nan 0.000 0.483 287 P HA -0.180 nan 4.420 nan 0.000 0.216 287 P C 0.751 178.070 177.300 0.032 0.000 1.150 287 P CA 0.981 64.092 63.100 0.018 0.000 0.843 287 P CB 0.176 31.867 31.700 -0.016 0.000 0.787 291 L N 1.739 122.964 121.223 0.003 0.000 2.046 291 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 291 L C 2.386 179.249 176.870 -0.012 0.000 1.077 291 L CA 2.351 57.182 54.840 -0.014 0.000 0.747 291 L CB -0.533 41.569 42.059 0.073 0.000 0.896 291 L HN 0.262 nan 8.230 nan 0.000 0.432 292 K N -0.668 119.756 120.400 0.040 0.000 2.032 292 K HA -0.229 4.089 4.320 -0.002 0.000 0.209 292 K C 1.693 178.268 176.600 -0.043 0.000 1.048 292 K CA 2.066 58.328 56.287 -0.040 0.000 0.927 292 K CB -0.248 32.265 32.500 0.022 0.000 0.712 292 K HN 0.352 nan 8.250 nan 0.000 0.441 293 D N 0.322 120.718 120.400 -0.008 0.000 2.144 293 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 293 D C 0.884 177.198 176.300 0.023 0.000 0.984 293 D CA 0.822 54.826 54.000 0.007 0.000 0.834 293 D CB -0.063 40.747 40.800 0.017 0.000 0.955 293 D HN 0.183 nan 8.370 nan 0.000 0.465 297 N N 1.737 120.483 118.700 0.075 0.000 2.120 297 N HA -0.142 4.596 4.740 -0.002 0.000 0.188 297 N C 1.628 177.192 175.510 0.090 0.000 1.024 297 N CA 1.684 54.784 53.050 0.082 0.000 0.852 297 N CB -0.012 38.532 38.487 0.096 0.000 1.003 297 N HN 0.631 nan 8.380 nan 0.000 0.424 298 S N 0.209 115.989 115.700 0.133 0.000 2.603 298 S HA 0.053 4.522 4.470 -0.002 0.000 0.220 298 S C 0.675 175.332 174.600 0.094 0.000 0.967 298 S CA 0.050 58.308 58.200 0.096 0.000 0.920 298 S CB -0.020 63.265 63.200 0.141 0.000 0.773 298 S HN 0.339 nan 8.310 nan 0.000 0.529 299 N N -0.010 118.757 118.700 0.111 0.000 2.741 299 N HA -0.156 4.582 4.740 -0.002 0.000 0.250 299 N C 0.321 175.946 175.510 0.191 0.000 1.115 299 N CA 0.871 54.018 53.050 0.162 0.000 0.724 299 N CB -2.063 36.510 38.487 0.143 0.000 1.090 299 N HN 0.586 nan 8.380 nan 0.000 0.558 300 L N -1.908 119.377 121.223 0.103 0.000 2.291 300 L HA 0.243 4.582 4.340 -0.002 0.000 0.214 300 L C 1.048 177.819 176.870 -0.165 0.000 1.120 300 L CA 1.152 56.015 54.840 0.038 0.000 0.799 300 L CB -0.199 41.901 42.059 0.069 0.000 0.925 300 L HN 0.444 nan 8.230 nan 0.000 0.446 301 A N -1.421 121.275 122.820 -0.207 0.000 2.612 301 A HA 0.553 4.872 4.320 -0.002 0.000 0.293 301 A C -0.566 176.879 177.584 -0.232 0.000 1.075 301 A CA -0.398 51.345 52.037 -0.489 0.000 0.680 301 A CB 1.140 19.912 19.000 -0.380 0.000 1.279 301 A HN 0.006 nan 8.150 nan 0.000 0.411 302 S N -0.018 115.546 115.700 -0.226 0.000 2.654 302 S HA 0.470 4.939 4.470 -0.002 0.000 0.283 302 S C 0.945 175.515 174.600 -0.050 0.000 1.180 302 S CA 0.095 58.319 58.200 0.040 0.000 1.021 302 S CB 1.418 64.755 63.200 0.229 0.000 1.018 302 S HN 1.912 nan 8.310 nan 0.000 0.532 303 V N 1.224 121.129 119.914 -0.014 0.000 2.594 303 V HA -0.128 3.990 4.120 -0.002 0.000 0.253 303 V C 2.015 178.090 176.094 -0.032 0.000 1.069 303 V CA 2.266 64.543 62.300 -0.039 0.000 1.082 303 V CB -1.061 30.756 31.823 -0.010 0.000 0.680 303 V HN 0.931 nan 8.190 nan 0.000 0.469 304 E N 0.259 120.458 120.200 -0.001 0.000 2.072 304 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 304 E C 2.187 178.781 176.600 -0.009 0.000 0.982 304 E CA 1.595 58.000 56.400 0.008 0.000 0.803 304 E CB -0.264 29.458 29.700 0.036 0.000 0.755 304 E HN 0.725 nan 8.360 nan 0.000 0.453 305 E N 0.320 120.499 120.200 -0.035 0.000 2.077 305 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 305 E C 2.079 178.627 176.600 -0.086 0.000 0.989 305 E CA 0.813 57.172 56.400 -0.068 0.000 0.800 305 E CB -0.157 29.451 29.700 -0.155 0.000 0.746 305 E HN 0.235 nan 8.360 nan 0.000 0.452 306 L N 0.827 121.956 121.223 -0.157 0.000 2.141 306 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 306 L C 2.518 179.392 176.870 0.006 0.000 1.094 306 L CA 0.919 55.625 54.840 -0.223 0.000 0.763 306 L CB -0.328 41.422 42.059 -0.516 0.000 0.908 306 L HN 0.028 nan 8.230 nan 0.000 0.437 307 K N 0.882 121.282 120.400 0.001 0.000 2.057 307 K HA -0.174 4.144 4.320 -0.002 0.000 0.206 307 K C 1.866 178.496 176.600 0.050 0.000 1.050 307 K CA 1.456 57.768 56.287 0.042 0.000 0.935 307 K CB -0.049 32.465 32.500 0.022 0.000 0.715 307 K HN 0.274 nan 8.250 nan 0.000 0.439 308 E N -0.059 120.161 120.200 0.032 0.000 2.110 308 E HA -0.139 4.209 4.350 -0.002 0.000 0.193 308 E C 1.997 178.626 176.600 0.048 0.000 0.988 308 E CA 1.338 57.758 56.400 0.032 0.000 0.804 308 E CB -0.139 29.574 29.700 0.020 0.000 0.745 308 E HN 0.338 nan 8.360 nan 0.000 0.458 309 I N 1.575 122.191 120.570 0.075 0.000 2.226 309 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 309 I C 1.799 177.976 176.117 0.099 0.000 1.100 309 I CA 0.920 62.285 61.300 0.107 0.000 1.374 309 I CB -0.231 37.892 38.000 0.206 0.000 1.057 309 I HN 0.028 nan 8.210 nan 0.000 0.413 310 D N 0.639 121.116 120.400 0.128 0.000 2.123 310 D HA -0.147 4.491 4.640 -0.002 0.000 0.196 310 D C 2.363 178.682 176.300 0.032 0.000 0.992 310 D CA 1.220 55.263 54.000 0.073 0.000 0.833 310 D CB -0.329 40.526 40.800 0.091 0.000 0.954 310 D HN 0.165 nan 8.370 nan 0.000 0.455 311 V N 1.349 121.284 119.914 0.035 0.000 2.343 311 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 311 V C 2.304 178.405 176.094 0.012 0.000 1.051 311 V CA 1.618 63.930 62.300 0.020 0.000 1.036 311 V CB -0.458 31.378 31.823 0.021 0.000 0.654 311 V HN 0.206 nan 8.190 nan 0.000 0.451 312 E N -0.122 120.088 120.200 0.017 0.000 2.072 312 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 312 E C 2.270 178.868 176.600 -0.003 0.000 0.985 312 E CA 1.402 57.808 56.400 0.010 0.000 0.801 312 E CB -0.196 29.515 29.700 0.017 0.000 0.750 312 E HN 0.465 nan 8.360 nan 0.000 0.452 313 V N 1.230 121.138 119.914 -0.010 0.000 2.307 313 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 313 V C 2.366 178.432 176.094 -0.046 0.000 1.045 313 V CA 1.770 64.045 62.300 -0.041 0.000 1.024 313 V CB -0.432 31.350 31.823 -0.069 0.000 0.651 313 V HN 0.105 nan 8.190 nan 0.000 0.449 314 R N 0.791 121.273 120.500 -0.031 0.000 2.091 314 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 314 R C 2.192 178.480 176.300 -0.020 0.000 1.136 314 R CA 1.764 57.848 56.100 -0.026 0.000 0.959 314 R CB -0.476 29.816 30.300 -0.013 0.000 0.856 314 R HN 0.471 nan 8.270 nan 0.000 0.437 315 K N -0.096 120.296 120.400 -0.013 0.000 2.097 315 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 315 K C 1.940 178.533 176.600 -0.012 0.000 1.050 315 K CA 1.341 57.624 56.287 -0.008 0.000 0.938 315 K CB 0.006 32.505 32.500 -0.002 0.000 0.718 315 K HN 0.179 nan 8.250 nan 0.000 0.442 316 E N 0.723 120.911 120.200 -0.020 0.000 2.077 316 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 316 E C 2.018 178.598 176.600 -0.033 0.000 0.989 316 E CA 0.925 57.310 56.400 -0.025 0.000 0.800 316 E CB -0.049 29.633 29.700 -0.031 0.000 0.746 316 E HN 0.240 nan 8.360 nan 0.000 0.452 317 I N 1.144 121.686 120.570 -0.047 0.000 2.179 317 I HA -0.216 3.952 4.170 -0.002 0.000 0.242 317 I C 2.438 178.543 176.117 -0.020 0.000 1.088 317 I CA 1.149 62.419 61.300 -0.051 0.000 1.357 317 I CB -1.118 36.843 38.000 -0.064 0.000 1.051 317 I HN 0.075 nan 8.210 nan 0.000 0.409 318 E N 1.454 121.647 120.200 -0.012 0.000 2.058 318 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 318 E C 1.754 178.364 176.600 0.017 0.000 0.997 318 E CA 1.537 57.938 56.400 0.002 0.000 0.801 318 E CB -0.173 29.528 29.700 0.002 0.000 0.746 318 E HN 0.361 nan 8.360 nan 0.000 0.450 319 D N -0.429 119.980 120.400 0.015 0.000 2.178 319 D HA -0.108 4.530 4.640 -0.002 0.000 0.201 319 D C 1.655 177.989 176.300 0.058 0.000 0.980 319 D CA 1.324 55.342 54.000 0.030 0.000 0.842 319 D CB -0.293 40.514 40.800 0.012 0.000 0.948 319 D HN 0.300 nan 8.370 nan 0.000 0.472 320 A N 0.952 123.796 122.820 0.041 0.000 1.929 320 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 320 A C 2.299 179.957 177.584 0.124 0.000 1.176 320 A CA 1.713 53.796 52.037 0.076 0.000 0.628 320 A CB -0.472 18.543 19.000 0.025 0.000 0.816 320 A HN 0.220 nan 8.150 nan 0.000 0.444 321 A N -0.596 122.263 122.820 0.065 0.000 1.930 321 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 321 A C 2.132 179.749 177.584 0.055 0.000 1.175 321 A CA 1.986 54.053 52.037 0.049 0.000 0.627 321 A CB -0.456 18.555 19.000 0.020 0.000 0.815 321 A HN 0.558 nan 8.150 nan 0.000 0.443 322 Q N -0.759 119.083 119.800 0.069 0.000 2.084 322 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 322 Q C 1.678 177.731 176.000 0.088 0.000 0.978 322 Q CA 2.248 58.089 55.803 0.063 0.000 0.844 322 Q CB -0.660 28.118 28.738 0.065 0.000 0.898 322 Q HN 0.612 nan 8.270 nan 0.000 0.426 323 F N 0.156 120.102 119.950 -0.007 0.000 2.186 323 F HA 0.071 4.597 4.527 -0.002 0.000 0.299 323 F C 1.833 177.630 175.800 -0.004 0.000 1.090 323 F CA 1.400 59.398 58.000 -0.004 0.000 1.307 323 F CB -0.477 38.522 39.000 -0.001 0.000 1.019 323 F HN 0.159 nan 8.300 nan 0.000 0.489 324 A N -0.572 122.232 122.820 -0.025 0.000 2.067 324 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 324 A C 2.038 179.535 177.584 -0.145 0.000 1.156 324 A CA 1.649 53.612 52.037 -0.123 0.000 0.683 324 A CB -1.288 17.726 19.000 0.023 0.000 0.808 324 A HN 0.497 nan 8.150 nan 0.000 0.455 325 T N -4.315 110.177 114.554 -0.103 0.000 3.037 325 T HA 0.464 4.813 4.350 -0.002 0.000 0.251 325 T C 1.565 176.201 174.700 -0.106 0.000 1.079 325 T CA 0.858 62.906 62.100 -0.086 0.000 1.067 325 T CB 0.275 69.115 68.868 -0.047 0.000 0.948 325 T HN 0.374 nan 8.240 nan 0.000 0.496 326 A N 1.147 123.884 122.820 -0.139 0.000 2.115 326 A HA 0.309 4.628 4.320 -0.002 0.000 0.211 326 A C 0.849 178.319 177.584 -0.191 0.000 1.169 326 A CA -0.059 51.902 52.037 -0.127 0.000 0.787 326 A CB -0.341 18.613 19.000 -0.078 0.000 0.858 326 A HN 0.466 nan 8.150 nan 0.000 0.474 327 D N 1.472 121.663 120.400 -0.348 0.000 2.455 327 D HA 0.230 4.869 4.640 -0.002 0.000 0.241 327 D C -2.119 174.050 176.300 -0.218 0.000 1.138 327 D CA -1.270 52.490 54.000 -0.400 0.000 0.877 327 D CB 0.874 41.234 40.800 -0.734 0.000 1.187 327 D HN 0.192 nan 8.370 nan 0.000 0.451 328 P HA 0.081 nan 4.420 nan 0.000 0.274 328 P C -0.408 176.842 177.300 -0.084 0.000 1.237 328 P CA -0.309 62.735 63.100 -0.094 0.000 0.793 328 P CB 0.731 32.393 31.700 -0.064 0.000 0.977 329 E N 1.383 121.545 120.200 -0.065 0.000 2.392 329 E HA 0.172 4.521 4.350 -0.002 0.000 0.256 329 E C -1.768 174.803 176.600 -0.048 0.000 1.145 329 E CA -1.585 54.782 56.400 -0.054 0.000 0.929 329 E CB -0.115 29.557 29.700 -0.047 0.000 0.998 329 E HN 0.430 nan 8.360 nan 0.000 0.442 330 P HA 0.090 nan 4.420 nan 0.000 0.271 330 P C -2.479 174.781 177.300 -0.067 0.000 1.216 330 P CA -1.115 61.954 63.100 -0.051 0.000 0.776 330 P CB -0.035 31.636 31.700 -0.049 0.000 0.881 331 P HA 0.013 nan 4.420 nan 0.000 0.268 331 P C 0.944 178.186 177.300 -0.097 0.000 1.205 331 P CA -0.357 62.699 63.100 -0.074 0.000 0.771 331 P CB 0.763 32.419 31.700 -0.074 0.000 0.858 332 L N 3.400 124.591 121.223 -0.053 0.000 2.187 332 L HA -0.191 4.148 4.340 -0.002 0.000 0.213 332 L C 2.241 179.098 176.870 -0.020 0.000 1.100 332 L CA 1.891 56.711 54.840 -0.032 0.000 0.765 332 L CB -1.228 40.864 42.059 0.055 0.000 0.904 332 L HN 0.543 nan 8.230 nan 0.000 0.437 333 E N -0.902 119.282 120.200 -0.027 0.000 2.401 333 E HA -0.217 4.131 4.350 -0.002 0.000 0.199 333 E C 0.864 177.321 176.600 -0.240 0.000 1.023 333 E CA 1.312 57.700 56.400 -0.020 0.000 0.859 333 E CB -0.341 29.342 29.700 -0.028 0.000 0.780 333 E HN 0.698 nan 8.360 nan 0.000 0.523 334 E N 0.660 120.588 120.200 -0.452 0.000 2.499 334 E HA 0.126 4.475 4.350 -0.002 0.000 0.199 334 E C 1.536 177.811 176.600 -0.541 0.000 1.016 334 E CA -0.258 55.557 56.400 -0.974 0.000 0.933 334 E CB 0.290 29.378 29.700 -1.020 0.000 1.050 334 E HN 0.270 nan 8.360 nan 0.000 0.462 335 L N 0.505 121.490 121.223 -0.397 0.000 2.042 335 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 335 L C 1.937 178.626 176.870 -0.302 0.000 1.076 335 L CA 1.725 56.312 54.840 -0.420 0.000 0.749 335 L CB -0.104 41.467 42.059 -0.813 0.000 0.893 335 L HN 0.221 nan 8.230 nan 0.000 0.432 336 G N -1.879 106.796 108.800 -0.208 0.000 2.985 336 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.209 336 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.209 336 G C -0.006 174.896 174.900 0.003 0.000 1.165 336 G CA -0.411 44.635 45.100 -0.090 0.000 0.776 336 G HN 0.197 nan 8.290 nan 0.000 0.541 337 Y N 1.111 121.257 120.300 -0.257 0.000 2.497 337 Y HA 0.157 4.705 4.550 -0.002 0.000 0.334 337 Y C 1.215 176.911 175.900 -0.340 0.000 1.199 337 Y CA -0.601 57.245 58.100 -0.423 0.000 1.425 337 Y CB 0.194 38.312 38.460 -0.570 0.000 1.291 337 Y HN 0.419 nan 8.280 nan 0.000 0.562 338 H N 1.848 120.949 119.070 0.052 0.000 2.819 338 H HA -0.195 4.360 4.556 -0.002 0.000 0.315 338 H C 0.810 176.138 175.328 -0.000 0.000 1.242 338 H CA 0.864 56.929 56.048 0.028 0.000 1.157 338 H CB -1.720 28.064 29.762 0.038 0.000 1.451 338 H HN 0.727 nan 8.280 nan 0.000 0.430 339 I N -1.233 119.362 120.570 0.041 0.000 2.494 339 I HA -0.079 4.090 4.170 -0.002 0.000 0.250 339 I C 0.460 176.492 176.117 -0.142 0.000 1.112 339 I CA 1.065 62.304 61.300 -0.102 0.000 1.438 339 I CB 0.162 38.051 38.000 -0.184 0.000 1.111 339 I HN 0.008 nan 8.210 nan 0.000 0.431 340 Y N -0.366 120.045 120.300 0.186 0.000 2.485 340 Y HA 0.416 4.965 4.550 -0.002 0.000 0.345 340 Y C 0.282 176.245 175.900 0.106 0.000 0.998 340 Y CA -1.424 56.750 58.100 0.122 0.000 1.059 340 Y CB 1.645 40.163 38.460 0.098 0.000 1.234 340 Y HN -0.259 nan 8.280 nan 0.000 0.461 341 S N 0.782 116.628 115.700 0.244 0.000 2.585 341 S HA 0.440 4.908 4.470 -0.002 0.000 0.277 341 S C 0.046 174.707 174.600 0.102 0.000 1.241 341 S CA -0.064 58.221 58.200 0.143 0.000 1.041 341 S CB 0.181 63.434 63.200 0.088 0.000 0.987 341 S HN 0.822 nan 8.310 nan 0.000 0.512 342 S N 1.870 117.615 115.700 0.076 0.000 3.549 342 S HA -0.154 4.315 4.470 -0.002 0.000 0.366 342 S C -0.792 173.829 174.600 0.035 0.000 1.012 342 S CA 1.176 59.403 58.200 0.044 0.000 1.141 342 S CB -1.702 61.512 63.200 0.022 0.000 0.910 342 S HN 0.809 nan 8.310 nan 0.000 0.471 343 D N 1.085 121.526 120.400 0.069 0.000 2.575 343 D HA 0.584 5.223 4.640 -0.002 0.000 0.236 343 D C -1.988 174.369 176.300 0.094 0.000 1.075 343 D CA -1.284 52.749 54.000 0.056 0.000 0.860 343 D CB 1.062 41.902 40.800 0.067 0.000 1.475 343 D HN 0.056 nan 8.370 nan 0.000 0.474 344 P HA 0.210 nan 4.420 nan 0.000 0.272 344 P C -2.522 174.890 177.300 0.185 0.000 1.240 344 P CA -1.018 62.133 63.100 0.085 0.000 0.791 344 P CB -0.415 31.316 31.700 0.052 0.000 0.978 345 P HA 0.133 nan 4.420 nan 0.000 0.269 345 P C -0.805 176.645 177.300 0.250 0.000 1.209 345 P CA 0.439 63.607 63.100 0.113 0.000 0.776 345 P CB 0.163 31.861 31.700 -0.004 0.000 0.876 346 F N -1.729 118.232 119.950 0.018 0.000 2.711 346 F HA 0.600 5.126 4.527 -0.002 0.000 0.313 346 F C -0.743 175.087 175.800 0.050 0.000 1.141 346 F CA -1.452 56.570 58.000 0.037 0.000 0.941 346 F CB 0.989 40.023 39.000 0.057 0.000 1.349 346 F HN 0.170 nan 8.300 nan 0.000 0.464 347 E N 0.912 121.187 120.200 0.126 0.000 2.242 347 E HA 0.649 4.997 4.350 -0.002 0.000 0.275 347 E C -1.414 175.247 176.600 0.101 0.000 1.002 347 E CA -1.124 55.293 56.400 0.028 0.000 0.841 347 E CB 2.643 32.374 29.700 0.052 0.000 1.109 347 E HN 0.471 nan 8.360 nan 0.000 0.394 348 V N 2.669 122.614 119.914 0.051 0.000 2.656 348 V HA 0.276 4.395 4.120 -0.002 0.000 0.307 348 V C -0.079 176.096 176.094 0.135 0.000 1.051 348 V CA -0.755 61.615 62.300 0.117 0.000 0.893 348 V CB 1.935 33.804 31.823 0.077 0.000 0.999 348 V HN 0.589 nan 8.190 nan 0.000 0.426 349 R N 2.350 122.915 120.500 0.109 0.000 2.543 349 R HA 0.500 4.839 4.340 -0.002 0.000 0.277 349 R C 0.545 176.938 176.300 0.155 0.000 1.074 349 R CA 0.557 56.703 56.100 0.078 0.000 1.076 349 R CB 0.893 31.211 30.300 0.030 0.000 0.993 349 R HN 0.908 nan 8.270 nan 0.000 0.459 350 G N 1.026 109.910 108.800 0.141 0.000 2.782 350 G HA2 0.357 4.316 3.960 -0.002 0.000 0.201 350 G HA3 0.357 4.316 3.960 -0.002 0.000 0.201 350 G C 0.516 175.500 174.900 0.139 0.000 1.374 350 G CA 0.063 45.312 45.100 0.250 0.000 1.039 350 G HN 0.719 nan 8.290 nan 0.000 0.576 351 A N -0.518 122.389 122.820 0.146 0.000 2.024 351 A HA 0.059 4.378 4.320 -0.002 0.000 0.220 351 A C 1.140 178.774 177.584 0.083 0.000 1.164 351 A CA 2.182 54.281 52.037 0.103 0.000 0.643 351 A CB -0.842 18.222 19.000 0.105 0.000 0.806 351 A HN 0.889 nan 8.150 nan 0.000 0.451 352 N N -3.037 115.712 118.700 0.082 0.000 2.774 352 N HA 0.281 5.020 4.740 -0.002 0.000 0.264 352 N C 0.171 175.637 175.510 -0.073 0.000 1.415 352 N CA -0.184 52.903 53.050 0.063 0.000 0.815 352 N CB 0.212 38.849 38.487 0.250 0.000 1.514 352 N HN 0.183 nan 8.380 nan 0.000 0.523 353 Q N -1.029 118.564 119.800 -0.345 0.000 2.364 353 Q HA -0.044 4.295 4.340 -0.002 0.000 0.207 353 Q C -0.190 175.466 176.000 -0.573 0.000 0.970 353 Q CA 0.956 56.427 55.803 -0.554 0.000 0.888 353 Q CB -0.128 28.112 28.738 -0.830 0.000 0.951 353 Q HN 0.694 nan 8.270 nan 0.000 0.469 354 W N 1.045 122.327 121.300 -0.031 0.000 3.139 354 W HA 0.354 5.014 4.660 -0.001 0.000 0.260 354 W C 0.234 176.699 176.519 -0.091 0.000 1.312 354 W CA -0.337 56.978 57.345 -0.050 0.000 1.606 354 W CB 0.348 29.785 29.460 -0.040 0.000 1.118 354 W HN 0.033 nan 8.180 nan 0.000 0.675 355 I N 1.803 122.383 120.570 0.017 0.000 2.312 355 I HA 0.193 4.362 4.170 -0.002 0.000 0.290 355 I C -0.108 175.862 176.117 -0.245 0.000 1.008 355 I CA -0.174 61.041 61.300 -0.141 0.000 1.226 355 I CB 0.838 38.772 38.000 -0.109 0.000 1.371 355 I HN -0.413 nan 8.210 nan 0.000 0.468 356 K N 6.227 126.417 120.400 -0.349 0.000 2.345 356 K HA 0.615 4.934 4.320 -0.002 0.000 0.255 356 K C -1.394 174.958 176.600 -0.414 0.000 0.934 356 K CA -0.586 55.541 56.287 -0.266 0.000 0.801 356 K CB 2.335 34.761 32.500 -0.124 0.000 1.137 356 K HN 0.224 nan 8.250 nan 0.000 0.424 357 F N 1.659 121.594 119.950 -0.025 0.000 2.495 357 F HA 0.387 4.913 4.527 -0.002 0.000 0.327 357 F C 0.432 176.193 175.800 -0.066 0.000 1.103 357 F CA -0.869 57.109 58.000 -0.038 0.000 0.949 357 F CB 1.558 40.531 39.000 -0.044 0.000 1.142 357 F HN 0.132 nan 8.300 nan 0.000 0.457 358 K N 1.102 121.601 120.400 0.164 0.000 2.270 358 K HA 0.427 4.746 4.320 -0.002 0.000 0.276 358 K C -0.318 176.278 176.600 -0.006 0.000 1.023 358 K CA -0.299 56.017 56.287 0.047 0.000 0.955 358 K CB 1.285 33.850 32.500 0.108 0.000 0.975 358 K HN 0.522 nan 8.250 nan 0.000 0.471 359 S N 2.319 117.815 115.700 -0.340 0.000 2.659 359 S HA 0.407 4.876 4.470 -0.002 0.000 0.312 359 S C -0.879 173.394 174.600 -0.544 0.000 1.114 359 S CA -0.829 57.055 58.200 -0.528 0.000 1.063 359 S CB 0.592 63.145 63.200 -1.078 0.000 0.996 359 S HN 0.399 nan 8.310 nan 0.000 0.478 360 V N 2.651 122.170 119.914 -0.658 0.000 2.919 360 V HA 0.797 4.915 4.120 -0.002 0.000 0.316 360 V C 0.404 176.270 176.094 -0.379 0.000 1.077 360 V CA -0.686 61.297 62.300 -0.529 0.000 0.977 360 V CB 1.420 32.792 31.823 -0.752 0.000 1.039 360 V HN 0.714 nan 8.190 nan 0.000 0.441 361 S N 0.000 115.629 115.700 -0.119 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 361 S CA 0.000 58.235 58.200 0.059 0.000 1.107 361 S CB 0.000 63.256 63.200 0.094 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517