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 2vdj_1_A DATA FIRST_RESID 17 DATA SEQUENCE EENIFVMTKE RAETQDIRAL KIAILNLMPT KQETEAQLLR LIGNTPLQLD DATA SEQUENCE VHLLHMESXX XXXXXXXXXX SFYKTFRDIE NEKFDGLIIT GAPVETLSFE DATA SEQUENCE EVDYWEELKR IMEYSKTNVT STLHICWGAQ AGLYHHYGVQ KYPLKEKMFG DATA SEQUENCE VFEHEVREQH VKLLQGFDEL FFAVHSRHTE VRESDIREVK ELTLLANSEE DATA SEQUENCE AGVHLVIGQE GRQVFALGHS EYSCDTLKQE YERDRDKGLN IDVPKNYFKH DATA SEQUENCE DNPNEKPLVR WRSHGNLLFS NWLNYYVYQE 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.618 176.600 0.029 0.000 1.382 17 E CA 0.000 56.422 56.400 0.037 0.000 0.976 17 E CB 0.000 29.735 29.700 0.058 0.000 0.812 18 E N 1.969 122.183 120.200 0.024 0.000 2.106 18 E HA -0.134 4.218 4.350 0.002 0.000 0.192 18 E C 0.514 177.112 176.600 -0.002 0.000 0.984 18 E CA 1.798 58.204 56.400 0.009 0.000 0.806 18 E CB -0.538 nan 29.700 nan 0.000 0.750 18 E HN 0.468 nan 8.360 nan 0.000 0.458 19 N N -0.588 118.114 118.700 0.003 0.000 2.518 19 N HA 0.464 5.206 4.740 0.002 0.000 0.254 19 N C -1.098 174.412 175.510 0.000 0.000 0.979 19 N CA -0.485 52.538 53.050 -0.044 0.000 0.930 19 N CB 1.332 39.754 38.487 -0.108 0.000 1.152 19 N HN 0.206 nan 8.380 nan 0.000 0.505 20 I N 2.367 122.936 120.570 -0.001 0.000 2.304 20 I HA 0.280 4.452 4.170 0.002 0.000 0.291 20 I C -0.230 175.923 176.117 0.060 0.000 1.018 20 I CA -0.765 60.585 61.300 0.083 0.000 1.260 20 I CB 0.284 38.320 38.000 0.060 0.000 1.390 20 I HN 0.385 nan 8.210 nan 0.000 0.475 21 F N 6.098 126.050 119.950 0.003 0.000 2.506 21 F HA 0.238 4.766 4.527 0.002 0.000 0.351 21 F C 0.651 176.453 175.800 0.003 0.000 1.136 21 F CA -0.194 57.807 58.000 0.003 0.000 1.298 21 F CB 0.669 39.671 39.000 0.003 0.000 1.145 21 F HN 0.185 nan 8.300 nan 0.000 0.593 22 V N 1.405 121.409 119.914 0.149 0.000 2.732 22 V HA 0.608 4.730 4.120 0.002 0.000 0.310 22 V C -0.316 175.847 176.094 0.115 0.000 1.053 22 V CA -1.206 61.154 62.300 0.099 0.000 0.957 22 V CB 1.833 33.682 31.823 0.043 0.000 1.018 22 V HN 0.684 nan 8.190 nan 0.000 0.452 23 M N 2.808 122.456 119.600 0.079 0.000 2.157 23 M HA 0.449 4.931 4.480 0.002 0.000 0.354 23 M C -0.311 176.019 176.300 0.049 0.000 1.170 23 M CA 0.034 55.373 55.300 0.066 0.000 1.060 23 M CB 1.642 34.272 32.600 0.049 0.000 1.615 23 M HN 0.811 nan 8.290 nan 0.000 0.460 24 T N 3.415 117.998 114.554 0.049 0.000 2.772 24 T HA 0.238 4.589 4.350 0.002 0.000 0.288 24 T C -0.216 174.503 174.700 0.031 0.000 0.994 24 T CA -0.770 61.352 62.100 0.037 0.000 0.951 24 T CB 0.905 69.795 68.868 0.036 0.000 0.933 24 T HN 0.428 nan 8.240 nan 0.000 0.447 25 K N 4.193 124.609 120.400 0.026 0.000 2.292 25 K HA 0.115 4.436 4.320 0.002 0.000 0.290 25 K C 0.109 176.722 176.600 0.021 0.000 1.083 25 K CA -0.152 56.150 56.287 0.024 0.000 0.918 25 K CB 0.429 32.942 32.500 0.023 0.000 1.089 25 K HN 0.660 nan 8.250 nan 0.000 0.473 26 E N 2.624 122.837 120.200 0.021 0.000 2.437 26 E HA -0.078 4.273 4.350 0.002 0.000 0.263 26 E C 0.065 176.674 176.600 0.014 0.000 1.030 26 E CA 0.213 56.624 56.400 0.018 0.000 0.934 26 E CB 0.668 30.380 29.700 0.019 0.000 0.943 26 E HN 0.361 nan 8.360 nan 0.000 0.444 27 R N 1.214 121.720 120.500 0.010 0.000 2.484 27 R HA 0.045 4.386 4.340 0.002 0.000 0.293 27 R C -0.650 175.652 176.300 0.004 0.000 1.023 27 R CA -0.083 56.020 56.100 0.006 0.000 1.037 27 R CB 0.313 30.614 30.300 0.002 0.000 0.951 27 R HN 0.539 nan 8.270 nan 0.000 0.418 28 A N 5.498 128.319 122.820 0.001 0.000 2.544 28 A HA 0.076 4.398 4.320 0.002 0.000 0.301 28 A C -0.383 177.193 177.584 -0.015 0.000 1.368 28 A CA -0.144 51.891 52.037 -0.003 0.000 1.045 28 A CB -0.084 18.914 19.000 -0.004 0.000 1.129 28 A HN 0.813 nan 8.150 nan 0.000 0.540 29 E N 2.196 122.389 120.200 -0.012 0.000 1.996 29 E HA 0.179 4.530 4.350 0.002 0.000 0.280 29 E C 0.538 177.117 176.600 -0.035 0.000 1.092 29 E CA 0.145 56.534 56.400 -0.019 0.000 0.862 29 E CB 0.425 30.120 29.700 -0.009 0.000 1.066 29 E HN 0.734 nan 8.360 nan 0.000 0.396 30 T N -0.774 113.747 114.554 -0.054 0.000 3.084 30 T HA -0.063 4.289 4.350 0.002 0.000 0.270 30 T C 1.389 176.039 174.700 -0.084 0.000 1.008 30 T CA -0.468 61.576 62.100 -0.093 0.000 0.900 30 T CB 0.249 69.037 68.868 -0.133 0.000 1.084 30 T HN 0.291 nan 8.240 nan 0.000 0.538 31 Q N 1.572 121.340 119.800 -0.053 0.000 2.230 31 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 31 Q C 0.377 176.354 176.000 -0.038 0.000 0.963 31 Q CA 1.601 57.379 55.803 -0.043 0.000 0.866 31 Q CB -0.522 28.198 28.738 -0.029 0.000 0.931 31 Q HN 0.390 nan 8.270 nan 0.000 0.452 32 D N 0.605 120.986 120.400 -0.033 0.000 2.339 32 D HA 0.282 4.924 4.640 0.002 0.000 0.217 32 D C -0.064 176.223 176.300 -0.022 0.000 1.050 32 D CA -0.052 53.935 54.000 -0.022 0.000 0.856 32 D CB 0.277 41.071 40.800 -0.011 0.000 0.922 32 D HN 0.254 nan 8.370 nan 0.000 0.518 33 I N 1.378 121.919 120.570 -0.048 0.000 2.496 33 I HA 0.051 4.222 4.170 0.002 0.000 0.285 33 I C 1.035 177.123 176.117 -0.050 0.000 1.080 33 I CA -0.554 60.711 61.300 -0.059 0.000 1.404 33 I CB 0.690 38.576 38.000 -0.189 0.000 1.403 33 I HN -0.134 nan 8.210 nan 0.000 0.539 34 R N 5.434 125.929 120.500 -0.008 0.000 2.640 34 R HA 0.195 4.536 4.340 0.002 0.000 0.270 34 R C -0.131 176.159 176.300 -0.018 0.000 1.024 34 R CA -0.394 55.704 56.100 -0.003 0.000 1.085 34 R CB 0.536 30.847 30.300 0.019 0.000 0.963 34 R HN 0.757 nan 8.270 nan 0.000 0.426 35 A N 5.600 128.412 122.820 -0.014 0.000 2.520 35 A HA 0.183 4.504 4.320 0.002 0.000 0.245 35 A C 0.091 177.682 177.584 0.011 0.000 1.072 35 A CA -0.255 51.777 52.037 -0.008 0.000 0.761 35 A CB 0.102 19.104 19.000 0.003 0.000 1.004 35 A HN 0.706 nan 8.150 nan 0.000 0.499 36 L N 2.552 123.783 121.223 0.014 0.000 2.349 36 L HA 0.257 4.598 4.340 0.002 0.000 0.275 36 L C 0.593 177.515 176.870 0.086 0.000 1.115 36 L CA -0.104 54.759 54.840 0.038 0.000 0.820 36 L CB 0.704 42.773 42.059 0.017 0.000 1.135 36 L HN 0.635 nan 8.230 nan 0.000 0.445 37 K N 4.419 124.879 120.400 0.101 0.000 2.262 37 K HA 0.481 4.802 4.320 0.002 0.000 0.282 37 K C -0.834 175.997 176.600 0.386 0.000 1.066 37 K CA -0.375 56.031 56.287 0.200 0.000 0.901 37 K CB 0.928 33.392 32.500 -0.060 0.000 1.089 37 K HN 0.371 nan 8.250 nan 0.000 0.476 38 I N 2.312 123.146 120.570 0.440 0.000 2.474 38 I HA 0.425 4.596 4.170 0.002 0.000 0.294 38 I C -0.014 176.302 176.117 0.330 0.000 1.005 38 I CA -0.879 60.638 61.300 0.362 0.000 1.113 38 I CB 1.518 39.677 38.000 0.264 0.000 1.289 38 I HN 0.545 nan 8.210 nan 0.000 0.436 39 A N 7.176 130.014 122.820 0.030 0.000 2.350 39 A HA 0.855 5.177 4.320 0.002 0.000 0.324 39 A C -0.615 176.967 177.584 -0.003 0.000 1.118 39 A CA -0.536 51.409 52.037 -0.153 0.000 0.783 39 A CB 1.156 19.687 19.000 -0.782 0.000 1.236 39 A HN 0.656 nan 8.150 nan 0.000 0.457 40 I N 2.451 123.045 120.570 0.040 0.000 2.355 40 I HA 0.226 4.397 4.170 0.002 0.000 0.288 40 I C -0.824 175.345 176.117 0.086 0.000 0.999 40 I CA -0.613 60.735 61.300 0.081 0.000 1.163 40 I CB 1.677 39.742 38.000 0.108 0.000 1.316 40 I HN 0.533 nan 8.210 nan 0.000 0.454 41 L N 7.728 129.001 121.223 0.083 0.000 2.282 41 L HA 0.366 4.707 4.340 0.002 0.000 0.287 41 L C -0.104 176.856 176.870 0.150 0.000 1.075 41 L CA 0.126 55.031 54.840 0.108 0.000 0.839 41 L CB 0.107 42.200 42.059 0.057 0.000 1.219 41 L HN 0.454 nan 8.230 nan 0.000 0.434 42 N N 4.928 123.755 118.700 0.211 0.000 2.437 42 N HA 0.218 4.960 4.740 0.002 0.000 0.243 42 N C 0.236 175.824 175.510 0.130 0.000 1.041 42 N CA -0.038 53.134 53.050 0.203 0.000 0.940 42 N CB 0.763 39.422 38.487 0.287 0.000 1.133 42 N HN 0.725 nan 8.380 nan 0.000 0.506 43 L N 1.855 123.156 121.223 0.130 0.000 2.693 43 L HA 0.302 4.643 4.340 0.002 0.000 0.235 43 L C 0.719 177.655 176.870 0.110 0.000 1.127 43 L CA -0.070 54.824 54.840 0.091 0.000 0.914 43 L CB 0.014 42.170 42.059 0.161 0.000 1.193 43 L HN 0.352 nan 8.230 nan 0.000 0.502 44 M N 0.608 120.285 119.600 0.129 0.000 2.240 44 M HA 0.137 4.619 4.480 0.002 0.000 0.333 44 M C -0.826 175.515 176.300 0.068 0.000 1.110 44 M CA -0.842 54.529 55.300 0.120 0.000 1.173 44 M CB 0.451 33.138 32.600 0.145 0.000 1.458 44 M HN -0.248 nan 8.290 nan 0.000 0.458 45 P HA -0.076 nan 4.420 nan 0.000 0.215 45 P C 0.667 177.978 177.300 0.018 0.000 1.157 45 P CA 1.476 64.592 63.100 0.026 0.000 0.859 45 P CB -0.244 31.467 31.700 0.017 0.000 0.786 46 T N -2.157 112.411 114.554 0.023 0.000 4.104 46 T HA 0.242 4.593 4.350 0.002 0.000 0.285 46 T C 1.139 175.856 174.700 0.029 0.000 1.346 46 T CA 0.166 62.274 62.100 0.014 0.000 1.158 46 T CB 0.012 68.878 68.868 -0.003 0.000 1.290 46 T HN 0.306 nan 8.240 nan 0.000 0.975 47 K N 1.358 121.770 120.400 0.020 0.000 2.032 47 K HA -0.272 4.049 4.320 0.002 0.000 0.209 47 K C 2.298 178.929 176.600 0.051 0.000 1.048 47 K CA 1.721 58.024 56.287 0.027 0.000 0.927 47 K CB -0.106 32.372 32.500 -0.037 0.000 0.712 47 K HN 0.538 nan 8.250 nan 0.000 0.441 48 Q N 1.197 121.015 119.800 0.030 0.000 2.020 48 Q HA -0.214 4.128 4.340 0.002 0.000 0.202 48 Q C 1.880 177.899 176.000 0.031 0.000 0.982 48 Q CA 2.261 58.082 55.803 0.030 0.000 0.838 48 Q CB -0.221 28.523 28.738 0.011 0.000 0.899 48 Q HN 0.430 nan 8.270 nan 0.000 0.423 49 E N -1.259 118.954 120.200 0.022 0.000 2.077 49 E HA -0.178 4.173 4.350 0.002 0.000 0.193 49 E C 1.728 178.350 176.600 0.037 0.000 0.989 49 E CA 1.712 58.121 56.400 0.016 0.000 0.800 49 E CB -0.060 29.635 29.700 -0.008 0.000 0.746 49 E HN 0.489 nan 8.360 nan 0.000 0.452 50 T N 0.640 115.231 114.554 0.061 0.000 2.708 50 T HA -0.196 4.156 4.350 0.002 0.000 0.266 50 T C 1.704 176.466 174.700 0.103 0.000 1.037 50 T CA 1.446 63.608 62.100 0.104 0.000 1.146 50 T CB -0.262 68.687 68.868 0.135 0.000 0.865 50 T HN 0.309 nan 8.240 nan 0.000 0.435 51 E N 0.924 121.184 120.200 0.100 0.000 2.058 51 E HA -0.177 4.175 4.350 0.002 0.000 0.194 51 E C 2.431 179.059 176.600 0.047 0.000 0.997 51 E CA 1.178 57.633 56.400 0.091 0.000 0.801 51 E CB -0.225 29.541 29.700 0.110 0.000 0.746 51 E HN 0.461 nan 8.360 nan 0.000 0.450 52 A N 0.850 123.689 122.820 0.032 0.000 1.883 52 A HA -0.268 4.053 4.320 0.002 0.000 0.217 52 A C 2.105 179.693 177.584 0.007 0.000 1.186 52 A CA 1.835 53.878 52.037 0.010 0.000 0.624 52 A CB -0.677 18.327 19.000 0.005 0.000 0.822 52 A HN 0.359 nan 8.150 nan 0.000 0.444 53 Q N -0.479 119.333 119.800 0.021 0.000 2.077 53 Q HA -0.156 4.186 4.340 0.002 0.000 0.206 53 Q C 2.118 178.088 176.000 -0.051 0.000 0.989 53 Q CA 1.752 57.563 55.803 0.012 0.000 0.853 53 Q CB -0.363 28.416 28.738 0.069 0.000 0.907 53 Q HN 0.692 nan 8.270 nan 0.000 0.418 54 L N 0.081 121.291 121.223 -0.022 0.000 2.093 54 L HA -0.177 4.165 4.340 0.002 0.000 0.208 54 L C 2.292 179.143 176.870 -0.033 0.000 1.085 54 L CA 0.739 55.546 54.840 -0.056 0.000 0.755 54 L CB -0.362 41.741 42.059 0.074 0.000 0.904 54 L HN 0.275 nan 8.230 nan 0.000 0.435 55 L N -0.350 120.875 121.223 0.002 0.000 2.046 55 L HA -0.225 4.117 4.340 0.002 0.000 0.208 55 L C 2.847 179.714 176.870 -0.005 0.000 1.077 55 L CA 1.277 56.124 54.840 0.013 0.000 0.747 55 L CB -0.494 41.568 42.059 0.005 0.000 0.896 55 L HN 0.282 nan 8.230 nan 0.000 0.432 56 R N 0.611 121.094 120.500 -0.029 0.000 2.081 56 R HA -0.169 4.172 4.340 0.002 0.000 0.235 56 R C 2.278 178.547 176.300 -0.053 0.000 1.131 56 R CA 1.396 57.476 56.100 -0.034 0.000 0.960 56 R CB -0.210 30.069 30.300 -0.035 0.000 0.856 56 R HN 0.282 nan 8.270 nan 0.000 0.436 57 L N 0.372 121.515 121.223 -0.134 0.000 2.156 57 L HA -0.117 4.224 4.340 0.002 0.000 0.208 57 L C 2.125 178.983 176.870 -0.020 0.000 1.095 57 L CA 0.451 55.166 54.840 -0.210 0.000 0.770 57 L CB -0.209 41.405 42.059 -0.742 0.000 0.914 57 L HN 0.237 nan 8.230 nan 0.000 0.439 58 I N 0.187 120.783 120.570 0.043 0.000 2.614 58 I HA -0.111 4.061 4.170 0.002 0.000 0.258 58 I C 2.513 178.697 176.117 0.112 0.000 1.189 58 I CA 1.147 62.554 61.300 0.179 0.000 1.462 58 I CB -1.782 36.339 38.000 0.200 0.000 1.092 58 I HN 0.198 nan 8.210 nan 0.000 0.442 59 G N 1.360 110.195 108.800 0.058 0.000 2.470 59 G HA2 -0.208 3.754 3.960 0.002 0.000 0.220 59 G HA3 -0.208 3.754 3.960 0.002 0.000 0.220 59 G C 0.968 175.892 174.900 0.039 0.000 1.121 59 G CA 0.099 45.222 45.100 0.037 0.000 0.766 59 G HN 0.369 nan 8.290 nan 0.000 0.553 60 N N 1.132 119.869 118.700 0.061 0.000 3.167 60 N HA 0.104 4.846 4.740 0.002 0.000 0.318 60 N C -0.315 175.228 175.510 0.056 0.000 1.268 60 N CA 0.566 53.654 53.050 0.063 0.000 1.197 60 N CB 0.071 38.615 38.487 0.096 0.000 1.464 60 N HN 0.178 nan 8.380 nan 0.000 0.555 61 T N -0.629 113.939 114.554 0.023 0.000 3.047 61 T HA 0.260 4.612 4.350 0.002 0.000 0.340 61 T C -2.102 172.578 174.700 -0.033 0.000 1.421 61 T CA -1.051 61.040 62.100 -0.014 0.000 1.090 61 T CB 1.612 70.467 68.868 -0.022 0.000 1.292 61 T HN -0.032 nan 8.240 nan 0.000 0.480 62 P HA 0.194 nan 4.420 nan 0.000 0.229 62 P C 0.520 177.771 177.300 -0.081 0.000 1.160 62 P CA 0.167 63.230 63.100 -0.062 0.000 0.777 62 P CB 0.134 31.793 31.700 -0.068 0.000 0.814 63 L N 0.313 121.468 121.223 -0.112 0.000 2.452 63 L HA 0.164 4.506 4.340 0.002 0.000 0.267 63 L C 1.035 177.859 176.870 -0.076 0.000 1.188 63 L CA -0.373 54.387 54.840 -0.134 0.000 0.821 63 L CB -0.067 41.869 42.059 -0.205 0.000 1.102 63 L HN -0.001 nan 8.230 nan 0.000 0.470 64 Q N 2.219 121.979 119.800 -0.066 0.000 2.293 64 Q HA 0.491 4.832 4.340 0.002 0.000 0.251 64 Q C -1.426 174.566 176.000 -0.013 0.000 0.930 64 Q CA -0.379 55.406 55.803 -0.031 0.000 0.893 64 Q CB 0.985 29.707 28.738 -0.025 0.000 1.215 64 Q HN 0.478 nan 8.270 nan 0.000 0.425 65 L N 3.402 124.632 121.223 0.013 0.000 2.362 65 L HA 0.449 4.790 4.340 0.002 0.000 0.275 65 L C -1.115 175.792 176.870 0.061 0.000 0.998 65 L CA -1.006 53.861 54.840 0.045 0.000 0.820 65 L CB 2.022 44.117 42.059 0.061 0.000 1.270 65 L HN 0.608 nan 8.230 nan 0.000 0.415 66 D N 3.146 123.605 120.400 0.098 0.000 2.373 66 D HA 0.311 4.953 4.640 0.002 0.000 0.227 66 D C -0.504 175.914 176.300 0.197 0.000 1.091 66 D CA -0.106 53.957 54.000 0.104 0.000 0.840 66 D CB 2.385 43.262 40.800 0.128 0.000 1.060 66 D HN 0.016 nan 8.370 nan 0.000 0.502 67 V N 4.219 124.196 119.914 0.104 0.000 2.350 67 V HA 0.168 4.290 4.120 0.002 0.000 0.276 67 V C 0.210 176.350 176.094 0.076 0.000 1.028 67 V CA -0.654 61.741 62.300 0.158 0.000 0.860 67 V CB 0.890 32.776 31.823 0.106 0.000 0.990 67 V HN 0.458 nan 8.190 nan 0.000 0.453 68 H N 5.503 124.659 119.070 0.143 0.000 2.488 68 H HA 0.473 5.030 4.556 0.002 0.000 0.322 68 H C -0.615 174.708 175.328 -0.008 0.000 1.078 68 H CA -0.561 55.551 56.048 0.106 0.000 1.260 68 H CB 1.954 31.866 29.762 0.249 0.000 1.425 68 H HN 0.435 nan 8.280 nan 0.000 0.471 69 L N 5.147 126.354 121.223 -0.027 0.000 2.292 69 L HA 0.354 4.696 4.340 0.002 0.000 0.284 69 L C -0.189 176.619 176.870 -0.103 0.000 1.065 69 L CA -0.363 54.330 54.840 -0.245 0.000 0.806 69 L CB 0.852 42.399 42.059 -0.853 0.000 1.175 69 L HN 0.319 nan 8.230 nan 0.000 0.431 70 L N 3.170 124.448 121.223 0.093 0.000 2.323 70 L HA 0.682 5.024 4.340 0.002 0.000 0.265 70 L C -0.683 176.476 176.870 0.482 0.000 1.012 70 L CA -0.958 54.045 54.840 0.273 0.000 0.820 70 L CB 1.998 44.145 42.059 0.147 0.000 1.334 70 L HN 0.615 nan 8.230 nan 0.000 0.427 71 H N -0.237 118.971 119.070 0.229 0.000 2.990 71 H HA 0.519 5.077 4.556 0.002 0.000 0.336 71 H C -1.235 174.095 175.328 0.002 0.000 1.306 71 H CA -1.476 54.620 56.048 0.081 0.000 1.118 71 H CB 0.837 30.591 29.762 -0.013 0.000 1.856 71 H HN 0.273 nan 8.280 nan 0.000 0.538 72 M N 0.808 120.292 119.600 -0.193 0.000 2.238 72 M HA 0.119 4.600 4.480 0.002 0.000 0.347 72 M C 0.832 176.951 176.300 -0.301 0.000 1.173 72 M CA 0.228 55.378 55.300 -0.250 0.000 1.147 72 M CB -0.177 32.206 32.600 -0.362 0.000 1.547 72 M HN 0.863 nan 8.290 nan 0.000 0.455 73 E N 1.421 121.528 120.200 -0.155 0.000 2.528 73 E HA 0.060 4.411 4.350 0.002 0.000 0.237 73 E C -0.466 176.092 176.600 -0.069 0.000 1.408 73 E CA -0.272 56.057 56.400 -0.118 0.000 1.571 73 E CB 0.152 29.836 29.700 -0.026 0.000 1.395 73 E HN 0.699 nan 8.360 nan 0.000 0.438 88 F N 1.039 121.012 119.950 0.039 0.000 2.698 88 F HA 0.438 4.967 4.527 0.003 0.000 0.295 88 F C 0.546 176.261 175.800 -0.143 0.000 1.124 88 F CA 0.109 58.071 58.000 -0.065 0.000 1.426 88 F CB 0.194 39.117 39.000 -0.129 0.000 1.120 88 F HN 0.436 nan 8.300 nan 0.000 0.583 89 Y N 1.386 121.711 120.300 0.042 0.000 2.336 89 Y HA 0.298 4.849 4.550 0.002 0.000 0.335 89 Y C 0.569 176.469 175.900 0.000 0.000 1.046 89 Y CA -0.378 57.648 58.100 -0.123 0.000 1.198 89 Y CB 0.500 38.583 38.460 -0.629 0.000 1.182 89 Y HN -0.219 nan 8.280 nan 0.000 0.502 90 K N 1.037 121.560 120.400 0.204 0.000 2.245 90 K HA 0.582 4.904 4.320 0.002 0.000 0.234 90 K C -0.108 176.685 176.600 0.322 0.000 1.021 90 K CA -0.868 55.557 56.287 0.229 0.000 0.898 90 K CB 1.417 34.014 32.500 0.161 0.000 1.163 90 K HN 0.672 nan 8.250 nan 0.000 0.459 91 T N -2.660 112.019 114.554 0.209 0.000 2.927 91 T HA 0.235 4.587 4.350 0.002 0.000 0.286 91 T C 0.795 175.564 174.700 0.115 0.000 1.040 91 T CA -0.723 61.475 62.100 0.163 0.000 1.010 91 T CB 0.499 69.423 68.868 0.093 0.000 1.177 91 T HN 0.488 nan 8.240 nan 0.000 0.546 92 F N 1.341 121.262 119.950 -0.049 0.000 2.161 92 F HA 0.046 4.575 4.527 0.003 0.000 0.300 92 F C 2.324 178.056 175.800 -0.113 0.000 1.089 92 F CA 1.171 59.092 58.000 -0.131 0.000 1.282 92 F CB -0.380 38.524 39.000 -0.160 0.000 1.010 92 F HN 0.422 nan 8.300 nan 0.000 0.485 93 R N 1.070 121.429 120.500 -0.235 0.000 2.200 93 R HA -0.126 4.215 4.340 0.002 0.000 0.234 93 R C 1.710 177.874 176.300 -0.227 0.000 1.127 93 R CA 1.433 57.361 56.100 -0.287 0.000 0.989 93 R CB -0.988 29.256 30.300 -0.094 0.000 0.869 93 R HN 0.370 nan 8.270 nan 0.000 0.459 94 D N -0.671 119.648 120.400 -0.136 0.000 2.277 94 D HA -0.040 4.601 4.640 0.002 0.000 0.208 94 D C 1.437 177.695 176.300 -0.070 0.000 0.962 94 D CA 1.065 55.028 54.000 -0.062 0.000 0.865 94 D CB 0.199 41.011 40.800 0.019 0.000 0.939 94 D HN 0.445 nan 8.370 nan 0.000 0.510 95 I N -1.961 118.522 120.570 -0.146 0.000 4.154 95 I HA 0.180 4.351 4.170 0.002 0.000 0.334 95 I C 1.689 177.707 176.117 -0.165 0.000 1.371 95 I CA -0.277 61.000 61.300 -0.039 0.000 1.110 95 I CB 0.007 38.106 38.000 0.166 0.000 1.085 95 I HN -0.249 nan 8.210 nan 0.000 0.398 96 E N 1.334 121.223 120.200 -0.519 0.000 2.267 96 E HA -0.178 4.174 4.350 0.002 0.000 0.197 96 E C 0.626 177.218 176.600 -0.013 0.000 0.998 96 E CA 1.217 57.263 56.400 -0.590 0.000 0.830 96 E CB -0.477 28.651 29.700 -0.955 0.000 0.751 96 E HN 0.529 nan 8.360 nan 0.000 0.491 97 N N 0.736 119.427 118.700 -0.015 0.000 2.235 97 N HA 0.144 4.886 4.740 0.002 0.000 0.209 97 N C -0.629 174.915 175.510 0.056 0.000 1.122 97 N CA 0.159 53.232 53.050 0.039 0.000 0.845 97 N CB 0.656 39.138 38.487 -0.010 0.000 1.004 97 N HN 0.323 nan 8.380 nan 0.000 0.499 98 E N 0.251 120.520 120.200 0.116 0.000 2.281 98 E HA 0.413 4.764 4.350 0.002 0.000 0.262 98 E C -0.368 176.298 176.600 0.111 0.000 0.933 98 E CA -0.652 55.770 56.400 0.037 0.000 0.809 98 E CB 2.051 31.706 29.700 -0.075 0.000 1.242 98 E HN -0.133 nan 8.360 nan 0.000 0.418 99 K N 0.958 121.312 120.400 -0.077 0.000 2.208 99 K HA 0.530 4.851 4.320 0.002 0.000 0.247 99 K C -1.152 175.314 176.600 -0.222 0.000 0.953 99 K CA -0.599 55.657 56.287 -0.052 0.000 0.837 99 K CB 1.208 33.665 32.500 -0.072 0.000 1.131 99 K HN 0.265 nan 8.250 nan 0.000 0.431 100 F N 0.191 120.144 119.950 0.004 0.000 2.593 100 F HA 0.207 4.735 4.527 0.003 0.000 0.320 100 F C 1.189 176.988 175.800 -0.002 0.000 1.060 100 F CA -0.601 57.407 58.000 0.013 0.000 0.940 100 F CB 1.709 40.748 39.000 0.066 0.000 1.268 100 F HN 0.542 nan 8.300 nan 0.000 0.475 101 D N 0.800 121.309 120.400 0.182 0.000 2.162 101 D HA 0.125 4.767 4.640 0.002 0.000 0.205 101 D C 0.708 177.043 176.300 0.058 0.000 0.964 101 D CA 0.872 54.917 54.000 0.075 0.000 0.847 101 D CB 0.296 41.115 40.800 0.032 0.000 0.988 101 D HN 0.575 nan 8.370 nan 0.000 0.480 102 G N 0.242 109.121 108.800 0.130 0.000 2.612 102 G HA2 0.526 4.488 3.960 0.002 0.000 0.298 102 G HA3 0.526 4.488 3.960 0.002 0.000 0.298 102 G C -1.875 173.179 174.900 0.258 0.000 1.336 102 G CA -0.413 44.770 45.100 0.139 0.000 0.953 102 G HN 0.062 nan 8.290 nan 0.000 0.482 103 L N 1.010 122.426 121.223 0.323 0.000 2.431 103 L HA 0.756 5.097 4.340 0.002 0.000 0.266 103 L C -1.222 175.731 176.870 0.137 0.000 0.978 103 L CA -0.762 54.172 54.840 0.157 0.000 0.822 103 L CB 1.922 44.004 42.059 0.039 0.000 1.310 103 L HN 0.473 nan 8.230 nan 0.000 0.409 104 I N 5.847 126.459 120.570 0.070 0.000 2.362 104 I HA 0.428 4.599 4.170 0.002 0.000 0.289 104 I C -0.638 175.461 176.117 -0.031 0.000 0.994 104 I CA -0.411 60.860 61.300 -0.048 0.000 1.158 104 I CB 1.587 39.611 38.000 0.041 0.000 1.315 104 I HN 0.484 nan 8.210 nan 0.000 0.451 105 I N 5.911 126.424 120.570 -0.095 0.000 2.330 105 I HA 0.207 4.378 4.170 0.002 0.000 0.289 105 I C 0.929 177.117 176.117 0.118 0.000 1.001 105 I CA -0.395 60.919 61.300 0.022 0.000 1.193 105 I CB 1.504 39.511 38.000 0.011 0.000 1.345 105 I HN 0.620 nan 8.210 nan 0.000 0.461 106 T N 2.781 117.445 114.554 0.183 0.000 2.689 106 T HA 0.403 4.754 4.350 0.002 0.000 0.308 106 T C 0.747 175.648 174.700 0.336 0.000 1.021 106 T CA -0.450 61.796 62.100 0.243 0.000 0.973 106 T CB 1.044 70.056 68.868 0.241 0.000 1.113 106 T HN 0.594 nan 8.240 nan 0.000 0.522 107 G N -0.685 108.341 108.800 0.377 0.000 2.616 107 G HA2 0.577 4.538 3.960 0.002 0.000 0.268 107 G HA3 0.577 4.538 3.960 0.002 0.000 0.268 107 G C -0.543 174.600 174.900 0.405 0.000 1.213 107 G CA -0.496 44.880 45.100 0.461 0.000 0.926 107 G HN 1.255 nan 8.290 nan 0.000 0.523 108 A N -0.057 122.977 122.820 0.356 0.000 2.594 108 A HA 0.757 5.079 4.320 0.002 0.000 0.295 108 A C -2.552 175.004 177.584 -0.047 0.000 1.071 108 A CA -1.067 51.035 52.037 0.110 0.000 0.685 108 A CB 1.934 20.918 19.000 -0.027 0.000 1.285 108 A HN 0.474 nan 8.150 nan 0.000 0.405 109 P HA 0.164 nan 4.420 nan 0.000 0.243 109 P C 0.392 177.567 177.300 -0.208 0.000 1.668 109 P CA 0.466 63.513 63.100 -0.089 0.000 0.898 109 P CB -0.360 31.312 31.700 -0.045 0.000 1.637 110 V N -3.250 116.415 119.914 -0.415 0.000 3.253 110 V HA 0.148 4.270 4.120 0.002 0.000 0.320 110 V C 1.815 177.618 176.094 -0.486 0.000 1.442 110 V CA 0.009 61.999 62.300 -0.517 0.000 1.097 110 V CB -0.489 30.894 31.823 -0.734 0.000 1.008 110 V HN 0.106 nan 8.190 nan 0.000 0.463 111 E N 2.002 122.015 120.200 -0.312 0.000 2.265 111 E HA -0.239 4.112 4.350 0.002 0.000 0.196 111 E C 1.844 178.371 176.600 -0.121 0.000 0.996 111 E CA 1.910 58.268 56.400 -0.070 0.000 0.832 111 E CB -0.617 29.160 29.700 0.128 0.000 0.756 111 E HN 0.740 nan 8.360 nan 0.000 0.491 112 T N -0.627 113.833 114.554 -0.157 0.000 3.023 112 T HA 0.069 4.420 4.350 0.002 0.000 0.266 112 T C 1.019 175.594 174.700 -0.208 0.000 1.093 112 T CA 0.008 62.012 62.100 -0.160 0.000 1.129 112 T CB -0.348 68.430 68.868 -0.151 0.000 0.899 112 T HN 0.041 nan 8.240 nan 0.000 0.491 113 L N 2.380 123.455 121.223 -0.247 0.000 2.417 113 L HA 0.318 4.660 4.340 0.002 0.000 0.268 113 L C 0.578 177.223 176.870 -0.375 0.000 1.158 113 L CA -0.764 53.914 54.840 -0.270 0.000 0.819 113 L CB 0.644 42.544 42.059 -0.264 0.000 1.112 113 L HN 0.097 nan 8.230 nan 0.000 0.458 114 S N 1.218 116.705 115.700 -0.355 0.000 2.558 114 S HA 0.025 4.497 4.470 0.002 0.000 0.288 114 S C 1.045 175.331 174.600 -0.522 0.000 1.318 114 S CA -0.420 57.508 58.200 -0.453 0.000 1.056 114 S CB 0.279 63.299 63.200 -0.299 0.000 0.853 114 S HN 0.354 nan 8.310 nan 0.000 0.505 115 F N 1.621 121.207 119.950 -0.607 0.000 2.120 115 F HA -0.159 4.369 4.527 0.002 0.000 0.300 115 F C 2.197 177.300 175.800 -1.162 0.000 1.095 115 F CA 1.506 58.921 58.000 -0.975 0.000 1.249 115 F CB -0.558 37.483 39.000 -1.598 0.000 0.995 115 F HN 0.535 nan 8.300 nan 0.000 0.480 116 E N -0.266 119.519 120.200 -0.691 0.000 2.347 116 E HA -0.113 4.239 4.350 0.002 0.000 0.196 116 E C 1.929 178.431 176.600 -0.164 0.000 1.008 116 E CA 0.649 56.794 56.400 -0.426 0.000 0.852 116 E CB -0.267 29.357 29.700 -0.126 0.000 0.783 116 E HN 0.355 nan 8.360 nan 0.000 0.505 117 E N 0.133 120.213 120.200 -0.201 0.000 2.299 117 E HA -0.009 4.342 4.350 0.002 0.000 0.193 117 E C 0.318 176.837 176.600 -0.134 0.000 0.998 117 E CA 0.150 56.468 56.400 -0.138 0.000 0.851 117 E CB 0.135 29.739 29.700 -0.160 0.000 0.795 117 E HN 0.082 nan 8.360 nan 0.000 0.492 118 V N 3.804 123.618 119.914 -0.165 0.000 2.617 118 V HA -0.110 4.011 4.120 0.002 0.000 0.304 118 V C 1.336 177.325 176.094 -0.176 0.000 1.040 118 V CA 0.359 62.520 62.300 -0.232 0.000 1.149 118 V CB 0.489 32.174 31.823 -0.229 0.000 0.914 118 V HN 0.051 nan 8.190 nan 0.000 0.487 119 D N 3.214 123.463 120.400 -0.252 0.000 2.149 119 D HA -0.165 4.476 4.640 0.002 0.000 0.198 119 D C 1.356 177.675 176.300 0.032 0.000 0.990 119 D CA 1.925 55.875 54.000 -0.083 0.000 0.839 119 D CB -0.043 40.735 40.800 -0.037 0.000 0.948 119 D HN 0.934 nan 8.370 nan 0.000 0.460 120 Y N -2.528 117.859 120.300 0.145 0.000 2.625 120 Y HA 0.238 4.789 4.550 0.002 0.000 0.285 120 Y C 1.713 177.734 175.900 0.202 0.000 1.168 120 Y CA -1.226 56.955 58.100 0.135 0.000 1.250 120 Y CB -1.195 37.319 38.460 0.090 0.000 1.130 120 Y HN 0.030 nan 8.280 nan 0.000 0.526 121 W N 2.264 123.614 121.300 0.084 0.000 2.338 121 W HA -0.181 4.481 4.660 0.003 0.000 0.304 121 W C 1.036 177.612 176.519 0.096 0.000 1.212 121 W CA 2.111 59.539 57.345 0.138 0.000 1.264 121 W CB 0.239 29.765 29.460 0.111 0.000 1.142 121 W HN 0.230 nan 8.180 nan 0.000 0.512 122 E N 0.358 120.586 120.200 0.046 0.000 2.077 122 E HA -0.245 4.107 4.350 0.002 0.000 0.193 122 E C 1.865 178.363 176.600 -0.170 0.000 0.989 122 E CA 1.490 57.831 56.400 -0.098 0.000 0.800 122 E CB -0.661 29.056 29.700 0.028 0.000 0.746 122 E HN 0.536 nan 8.360 nan 0.000 0.452 123 E N 0.355 120.514 120.200 -0.068 0.000 2.072 123 E HA -0.166 4.185 4.350 0.002 0.000 0.191 123 E C 2.176 178.625 176.600 -0.252 0.000 0.985 123 E CA 0.479 56.813 56.400 -0.110 0.000 0.801 123 E CB -0.001 29.699 29.700 0.000 0.000 0.750 123 E HN 0.047 nan 8.360 nan 0.000 0.452 124 L N 1.539 122.653 121.223 -0.181 0.000 2.046 124 L HA -0.163 4.179 4.340 0.002 0.000 0.208 124 L C 2.116 178.658 176.870 -0.547 0.000 1.077 124 L CA 1.798 56.484 54.840 -0.257 0.000 0.747 124 L CB -0.260 41.797 42.059 -0.003 0.000 0.896 124 L HN -0.037 nan 8.230 nan 0.000 0.432 125 K N -0.928 118.998 120.400 -0.790 0.000 2.074 125 K HA -0.201 4.120 4.320 0.002 0.000 0.209 125 K C 2.227 178.458 176.600 -0.615 0.000 1.048 125 K CA 1.744 57.459 56.287 -0.954 0.000 0.926 125 K CB -0.141 31.828 32.500 -0.886 0.000 0.713 125 K HN 0.312 nan 8.250 nan 0.000 0.444 126 R N 0.364 120.576 120.500 -0.480 0.000 2.083 126 R HA -0.125 4.216 4.340 0.002 0.000 0.237 126 R C 2.329 178.244 176.300 -0.641 0.000 1.137 126 R CA 1.600 57.432 56.100 -0.447 0.000 0.951 126 R CB -0.435 29.608 30.300 -0.428 0.000 0.851 126 R HN 0.213 nan 8.270 nan 0.000 0.434 127 I N 0.557 120.631 120.570 -0.826 0.000 2.226 127 I HA -0.307 3.864 4.170 0.002 0.000 0.245 127 I C 2.474 178.499 176.117 -0.152 0.000 1.100 127 I CA 1.447 62.363 61.300 -0.641 0.000 1.374 127 I CB -0.182 37.532 38.000 -0.477 0.000 1.057 127 I HN 0.186 nan 8.210 nan 0.000 0.413 128 M N -0.320 119.155 119.600 -0.209 0.000 2.175 128 M HA -0.166 4.316 4.480 0.002 0.000 0.264 128 M C 2.227 178.612 176.300 0.142 0.000 1.063 128 M CA 1.439 56.722 55.300 -0.028 0.000 1.119 128 M CB -0.408 32.026 32.600 -0.276 0.000 1.377 128 M HN 0.139 nan 8.290 nan 0.000 0.415 129 E N 0.030 120.245 120.200 0.025 0.000 2.051 129 E HA -0.216 4.136 4.350 0.002 0.000 0.192 129 E C 1.807 178.513 176.600 0.176 0.000 0.991 129 E CA 1.478 57.964 56.400 0.143 0.000 0.799 129 E CB -0.650 29.099 29.700 0.081 0.000 0.748 129 E HN 0.599 nan 8.360 nan 0.000 0.449 130 Y N 2.173 122.501 120.300 0.046 0.000 2.151 130 Y HA -0.300 4.252 4.550 0.002 0.000 0.284 130 Y C 2.600 178.580 175.900 0.132 0.000 1.166 130 Y CA 2.456 60.639 58.100 0.138 0.000 1.163 130 Y CB -0.493 38.125 38.460 0.263 0.000 0.974 130 Y HN 0.085 nan 8.280 nan 0.000 0.511 131 S N -0.200 115.610 115.700 0.183 0.000 2.400 131 S HA -0.259 4.213 4.470 0.002 0.000 0.232 131 S C 1.964 176.562 174.600 -0.002 0.000 1.025 131 S CA 1.482 59.727 58.200 0.074 0.000 0.993 131 S CB -0.581 62.726 63.200 0.179 0.000 0.808 131 S HN 0.600 nan 8.310 nan 0.000 0.478 132 K N 0.722 121.146 120.400 0.039 0.000 2.074 132 K HA -0.113 4.208 4.320 0.002 0.000 0.209 132 K C 2.453 179.031 176.600 -0.036 0.000 1.048 132 K CA 1.991 58.278 56.287 -0.000 0.000 0.926 132 K CB -0.398 32.127 32.500 0.041 0.000 0.713 132 K HN 0.823 nan 8.250 nan 0.000 0.444 133 T N -3.163 111.350 114.554 -0.070 0.000 3.000 133 T HA 0.095 4.447 4.350 0.002 0.000 0.248 133 T C 1.187 175.799 174.700 -0.146 0.000 1.034 133 T CA 0.246 62.297 62.100 -0.082 0.000 1.060 133 T CB 0.061 68.899 68.868 -0.049 0.000 0.983 133 T HN 0.009 nan 8.240 nan 0.000 0.482 134 N N 0.565 119.083 118.700 -0.303 0.000 2.205 134 N HA 0.327 5.069 4.740 0.002 0.000 0.201 134 N C -0.846 174.533 175.510 -0.219 0.000 1.128 134 N CA 0.010 52.830 53.050 -0.383 0.000 0.867 134 N CB 1.178 39.156 38.487 -0.849 0.000 0.996 134 N HN 0.252 nan 8.380 nan 0.000 0.503 135 V N 0.406 120.242 119.914 -0.130 0.000 2.483 135 V HA 0.200 4.321 4.120 0.002 0.000 0.297 135 V C 0.928 177.037 176.094 0.025 0.000 1.027 135 V CA -0.499 61.813 62.300 0.021 0.000 0.855 135 V CB 1.674 33.545 31.823 0.080 0.000 0.995 135 V HN 0.097 nan 8.190 nan 0.000 0.424 136 T N 1.928 116.504 114.554 0.036 0.000 2.652 136 T HA -0.107 4.245 4.350 0.002 0.000 0.267 136 T C 0.813 175.548 174.700 0.059 0.000 1.039 136 T CA 1.903 64.017 62.100 0.023 0.000 1.153 136 T CB 0.025 68.890 68.868 -0.004 0.000 0.863 136 T HN 0.579 nan 8.240 nan 0.000 0.428 137 S N 0.310 116.066 115.700 0.094 0.000 2.619 137 S HA 0.475 4.947 4.470 0.002 0.000 0.280 137 S C -1.103 173.696 174.600 0.332 0.000 1.150 137 S CA -0.739 57.581 58.200 0.201 0.000 0.978 137 S CB 1.542 64.872 63.200 0.217 0.000 1.041 137 S HN 0.198 nan 8.310 nan 0.000 0.485 138 T N 4.780 119.462 114.554 0.213 0.000 2.770 138 T HA 0.469 4.821 4.350 0.002 0.000 0.283 138 T C -0.699 173.885 174.700 -0.195 0.000 0.988 138 T CA -0.370 61.752 62.100 0.038 0.000 0.957 138 T CB 0.954 69.748 68.868 -0.123 0.000 0.930 138 T HN 0.517 nan 8.240 nan 0.000 0.443 139 L N 4.827 125.800 121.223 -0.417 0.000 2.275 139 L HA 0.533 4.875 4.340 0.002 0.000 0.288 139 L C -1.002 175.541 176.870 -0.545 0.000 1.046 139 L CA -0.210 54.188 54.840 -0.737 0.000 0.805 139 L CB 0.281 41.417 42.059 -1.538 0.000 1.193 139 L HN 0.632 nan 8.230 nan 0.000 0.426 140 H N 5.128 124.011 119.070 -0.312 0.000 2.489 140 H HA 0.630 5.187 4.556 0.002 0.000 0.343 140 H C -0.785 174.520 175.328 -0.038 0.000 1.086 140 H CA -0.473 55.524 56.048 -0.085 0.000 1.198 140 H CB 1.443 31.242 29.762 0.062 0.000 1.490 140 H HN 0.552 nan 8.280 nan 0.000 0.504 141 I N 2.159 122.812 120.570 0.139 0.000 2.433 141 I HA 0.160 4.331 4.170 0.002 0.000 0.292 141 I C 0.642 176.825 176.117 0.110 0.000 1.001 141 I CA -0.554 60.797 61.300 0.086 0.000 1.119 141 I CB 1.460 39.528 38.000 0.112 0.000 1.289 141 I HN 0.857 nan 8.210 nan 0.000 0.438 142 C N 5.237 124.525 119.300 -0.020 0.000 2.650 142 C HA -0.352 4.110 4.460 0.002 0.000 0.148 142 C C 2.125 177.246 174.990 0.218 0.000 1.104 142 C CA 1.640 60.662 59.018 0.006 0.000 1.084 142 C CB -1.513 26.136 27.740 -0.153 0.000 3.217 142 C HN 1.060 nan 8.230 nan 0.000 1.005 143 W N 1.978 123.381 121.300 0.171 0.000 2.363 143 W HA 0.092 4.753 4.660 0.001 0.000 0.296 143 W C 2.143 178.847 176.519 0.308 0.000 1.212 143 W CA 2.737 60.224 57.345 0.237 0.000 1.260 143 W CB -0.985 28.612 29.460 0.228 0.000 1.131 143 W HN 0.801 nan 8.180 nan 0.000 0.530 144 G N 0.328 109.355 108.800 0.379 0.000 2.442 144 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 144 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 144 G C 1.586 176.604 174.900 0.195 0.000 1.141 144 G CA 1.539 46.786 45.100 0.245 0.000 0.763 144 G HN 0.474 nan 8.290 nan 0.000 0.554 145 A N 0.254 123.212 122.820 0.230 0.000 1.898 145 A HA -0.017 4.304 4.320 0.002 0.000 0.216 145 A C 2.336 179.945 177.584 0.042 0.000 1.181 145 A CA 1.789 53.996 52.037 0.284 0.000 0.620 145 A CB -0.374 18.791 19.000 0.275 0.000 0.819 145 A HN 0.450 nan 8.150 nan 0.000 0.442 146 Q N -0.481 119.305 119.800 -0.023 0.000 2.084 146 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 146 Q C 2.428 178.288 176.000 -0.233 0.000 0.978 146 Q CA 1.441 57.213 55.803 -0.052 0.000 0.844 146 Q CB -0.407 28.374 28.738 0.071 0.000 0.898 146 Q HN 0.678 nan 8.270 nan 0.000 0.426 147 A N 0.966 123.520 122.820 -0.444 0.000 1.902 147 A HA -0.115 4.206 4.320 0.002 0.000 0.217 147 A C 2.300 179.754 177.584 -0.218 0.000 1.181 147 A CA 1.670 53.387 52.037 -0.534 0.000 0.623 147 A CB -1.210 17.419 19.000 -0.619 0.000 0.818 147 A HN 0.482 nan 8.150 nan 0.000 0.443 148 G N -0.283 108.480 108.800 -0.060 0.000 2.418 148 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 148 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 148 G C 1.565 176.490 174.900 0.041 0.000 1.158 148 G CA 1.007 46.168 45.100 0.101 0.000 0.771 148 G HN 0.419 nan 8.290 nan 0.000 0.545 149 L N -1.053 120.022 121.223 -0.246 0.000 2.083 149 L HA -0.070 4.271 4.340 0.002 0.000 0.209 149 L C 2.568 179.371 176.870 -0.112 0.000 1.083 149 L CA 1.217 55.858 54.840 -0.332 0.000 0.752 149 L CB -0.395 41.381 42.059 -0.471 0.000 0.899 149 L HN 0.309 nan 8.230 nan 0.000 0.433 150 Y N -0.246 119.863 120.300 -0.317 0.000 2.184 150 Y HA -0.294 4.258 4.550 0.002 0.000 0.290 150 Y C 2.839 178.604 175.900 -0.225 0.000 1.129 150 Y CA 2.028 59.922 58.100 -0.342 0.000 1.144 150 Y CB -0.341 37.614 38.460 -0.842 0.000 0.995 150 Y HN 0.203 nan 8.280 nan 0.000 0.513 151 H N -1.019 117.836 119.070 -0.360 0.000 2.299 151 H HA -0.133 4.425 4.556 0.002 0.000 0.302 151 H C 2.195 177.221 175.328 -0.503 0.000 1.078 151 H CA 2.578 58.356 56.048 -0.450 0.000 1.323 151 H CB -0.426 29.049 29.762 -0.478 0.000 1.381 151 H HN 0.360 nan 8.280 nan 0.000 0.498 152 H N -1.482 117.311 119.070 -0.463 0.000 2.363 152 H HA -0.069 4.488 4.556 0.002 0.000 0.301 152 H C 0.894 175.671 175.328 -0.917 0.000 1.074 152 H CA 1.571 57.149 56.048 -0.784 0.000 1.354 152 H CB 0.067 29.296 29.762 -0.888 0.000 1.397 152 H HN 0.509 nan 8.280 nan 0.000 0.516 153 Y N -1.102 119.135 120.300 -0.105 0.000 2.527 153 Y HA 0.322 4.874 4.550 0.003 0.000 0.247 153 Y C 1.716 177.526 175.900 -0.149 0.000 1.138 153 Y CA 0.171 58.203 58.100 -0.114 0.000 1.228 153 Y CB 0.761 39.161 38.460 -0.100 0.000 1.252 153 Y HN 0.256 nan 8.280 nan 0.000 0.531 154 G N 0.685 109.391 108.800 -0.157 0.000 2.166 154 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 154 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 154 G C -0.026 174.879 174.900 0.009 0.000 0.986 154 G CA 0.347 45.342 45.100 -0.175 0.000 0.683 154 G HN 0.136 nan 8.290 nan 0.000 0.527 155 V N 1.236 121.179 119.914 0.048 0.000 2.479 155 V HA 0.241 4.363 4.120 0.002 0.000 0.281 155 V C 0.980 177.189 176.094 0.193 0.000 1.031 155 V CA 0.252 62.607 62.300 0.091 0.000 1.038 155 V CB 1.162 32.989 31.823 0.007 0.000 0.981 155 V HN 0.526 nan 8.190 nan 0.000 0.478 156 Q N 3.886 123.788 119.800 0.170 0.000 2.312 156 Q HA 0.430 4.772 4.340 0.002 0.000 0.236 156 Q C -0.028 175.904 176.000 -0.114 0.000 0.965 156 Q CA -0.537 55.282 55.803 0.026 0.000 0.894 156 Q CB 1.231 29.867 28.738 -0.171 0.000 1.225 156 Q HN 0.810 nan 8.270 nan 0.000 0.478 157 K N 0.187 120.422 120.400 -0.275 0.000 2.208 157 K HA 0.564 4.886 4.320 0.002 0.000 0.247 157 K C -1.445 174.816 176.600 -0.566 0.000 0.953 157 K CA -0.686 55.459 56.287 -0.237 0.000 0.837 157 K CB 1.245 33.702 32.500 -0.072 0.000 1.131 157 K HN 0.420 nan 8.250 nan 0.000 0.431 158 Y N 0.239 120.529 120.300 -0.017 0.000 2.524 158 Y HA 0.372 4.924 4.550 0.004 0.000 0.347 158 Y C -2.431 173.456 175.900 -0.022 0.000 1.005 158 Y CA -2.442 55.642 58.100 -0.027 0.000 1.025 158 Y CB 2.195 40.645 38.460 -0.017 0.000 1.275 158 Y HN 0.586 nan 8.280 nan 0.000 0.460 159 P HA 0.189 nan 4.420 nan 0.000 0.271 159 P C -0.895 176.453 177.300 0.080 0.000 1.218 159 P CA 0.016 63.158 63.100 0.071 0.000 0.780 159 P CB 1.258 32.980 31.700 0.036 0.000 0.901 160 L N 2.521 123.789 121.223 0.075 0.000 2.344 160 L HA 0.337 4.679 4.340 0.002 0.000 0.272 160 L C 1.831 178.738 176.870 0.061 0.000 1.035 160 L CA -0.765 54.107 54.840 0.054 0.000 0.807 160 L CB 1.159 43.240 42.059 0.036 0.000 1.237 160 L HN 0.317 nan 8.230 nan 0.000 0.442 161 K N 0.747 121.170 120.400 0.039 0.000 2.211 161 K HA -0.093 4.228 4.320 0.002 0.000 0.203 161 K C 0.014 176.651 176.600 0.062 0.000 1.050 161 K CA 1.053 57.364 56.287 0.040 0.000 0.945 161 K CB 0.161 32.674 32.500 0.022 0.000 0.732 161 K HN 0.663 nan 8.250 nan 0.000 0.451 162 E N -0.204 120.034 120.200 0.063 0.000 2.413 162 E HA 0.238 4.589 4.350 0.002 0.000 0.277 162 E C -1.400 175.209 176.600 0.015 0.000 0.958 162 E CA -1.061 55.385 56.400 0.076 0.000 0.779 162 E CB 1.235 30.973 29.700 0.064 0.000 1.278 162 E HN -0.224 nan 8.360 nan 0.000 0.456 163 K N 1.422 121.766 120.400 -0.093 0.000 2.451 163 K HA 0.063 4.385 4.320 0.002 0.000 0.280 163 K C -0.363 176.202 176.600 -0.057 0.000 1.020 163 K CA -0.282 55.784 56.287 -0.369 0.000 1.008 163 K CB 0.446 32.524 32.500 -0.704 0.000 0.917 163 K HN 0.546 nan 8.250 nan 0.000 0.478 164 M N 6.417 125.991 119.600 -0.043 0.000 2.220 164 M HA 0.201 4.683 4.480 0.002 0.000 0.343 164 M C -1.682 174.794 176.300 0.292 0.000 1.470 164 M CA 0.177 55.505 55.300 0.046 0.000 1.161 164 M CB -0.305 32.239 32.600 -0.093 0.000 1.737 164 M HN 0.471 nan 8.290 nan 0.000 0.464 165 F N 5.206 125.293 119.950 0.229 0.000 2.915 165 F HA 0.661 5.188 4.527 0.000 0.000 0.350 165 F C -0.295 175.581 175.800 0.126 0.000 1.248 165 F CA 0.272 58.367 58.000 0.158 0.000 1.084 165 F CB 0.922 39.950 39.000 0.047 0.000 1.391 165 F HN 0.756 nan 8.300 nan 0.000 0.548 166 G N 2.485 111.130 108.800 -0.259 0.000 2.339 166 G HA2 0.381 4.342 3.960 0.002 0.000 0.275 166 G HA3 0.381 4.342 3.960 0.002 0.000 0.275 166 G C -2.450 172.011 174.900 -0.732 0.000 1.323 166 G CA -0.372 44.304 45.100 -0.707 0.000 0.927 166 G HN 0.590 nan 8.290 nan 0.000 0.486 167 V N 0.594 120.001 119.914 -0.845 0.000 2.417 167 V HA 0.792 4.913 4.120 0.002 0.000 0.291 167 V C -0.833 174.960 176.094 -0.502 0.000 1.024 167 V CA -0.394 61.638 62.300 -0.447 0.000 0.861 167 V CB 0.922 32.668 31.823 -0.129 0.000 0.985 167 V HN 0.583 nan 8.190 nan 0.000 0.436 168 F N 1.331 121.425 119.950 0.241 0.000 2.577 168 F HA 0.494 5.019 4.527 -0.004 0.000 0.318 168 F C 0.297 176.066 175.800 -0.051 0.000 1.065 168 F CA -0.868 57.187 58.000 0.093 0.000 0.929 168 F CB 1.750 40.687 39.000 -0.104 0.000 1.237 168 F HN 0.448 nan 8.300 nan 0.000 0.468 169 E N 1.108 121.188 120.200 -0.199 0.000 2.316 169 E HA 0.267 4.619 4.350 0.002 0.000 0.275 169 E C -1.342 174.897 176.600 -0.602 0.000 1.029 169 E CA -0.261 55.720 56.400 -0.700 0.000 0.871 169 E CB 0.488 29.792 29.700 -0.659 0.000 1.022 169 E HN 0.563 nan 8.360 nan 0.000 0.418 170 H N 1.854 120.514 119.070 -0.685 0.000 2.679 170 H HA 0.342 4.902 4.556 0.006 0.000 0.367 170 H C -0.879 174.144 175.328 -0.508 0.000 1.162 170 H CA -0.788 54.891 56.048 -0.615 0.000 1.181 170 H CB 1.572 30.783 29.762 -0.918 0.000 1.693 170 H HN 0.464 nan 8.280 nan 0.000 0.538 171 E N 1.150 121.288 120.200 -0.104 0.000 2.199 171 E HA 0.407 4.759 4.350 0.002 0.000 0.269 171 E C -0.890 175.827 176.600 0.196 0.000 0.899 171 E CA -0.900 55.522 56.400 0.037 0.000 0.772 171 E CB 1.624 31.325 29.700 0.002 0.000 1.155 171 E HN 0.305 nan 8.360 nan 0.000 0.408 172 V N 5.196 125.289 119.914 0.298 0.000 2.529 172 V HA 0.017 4.139 4.120 0.002 0.000 0.292 172 V C 1.195 177.368 176.094 0.130 0.000 1.028 172 V CA 0.308 62.772 62.300 0.273 0.000 1.074 172 V CB 0.816 32.788 31.823 0.249 0.000 0.958 172 V HN 0.700 nan 8.190 nan 0.000 0.481 173 R N 2.180 122.738 120.500 0.098 0.000 2.335 173 R HA 0.276 4.617 4.340 0.002 0.000 0.210 173 R C 0.129 176.440 176.300 0.019 0.000 0.892 173 R CA 0.123 56.253 56.100 0.050 0.000 1.048 173 R CB 0.528 30.857 30.300 0.048 0.000 1.067 173 R HN 0.625 nan 8.270 nan 0.000 0.524 174 E N 1.206 121.408 120.200 0.003 0.000 2.272 174 E HA 0.258 4.609 4.350 0.002 0.000 0.269 174 E C -0.530 176.028 176.600 -0.070 0.000 0.877 174 E CA -0.635 55.752 56.400 -0.023 0.000 0.755 174 E CB 2.236 31.925 29.700 -0.019 0.000 1.192 174 E HN -0.128 nan 8.360 nan 0.000 0.422 175 Q N 0.597 120.330 119.800 -0.112 0.000 2.230 175 Q HA 0.272 4.613 4.340 0.002 0.000 0.248 175 Q C -0.257 175.591 176.000 -0.253 0.000 0.915 175 Q CA -0.191 55.421 55.803 -0.319 0.000 0.900 175 Q CB 0.572 28.999 28.738 -0.519 0.000 1.229 175 Q HN 0.660 nan 8.270 nan 0.000 0.439 176 H N -2.367 116.683 119.070 -0.033 0.000 2.992 176 H HA -0.128 4.430 4.556 0.003 0.000 0.266 176 H C -0.603 174.686 175.328 -0.064 0.000 1.200 176 H CA 0.234 56.252 56.048 -0.050 0.000 1.135 176 H CB -1.832 27.907 29.762 -0.039 0.000 1.282 176 H HN 0.167 nan 8.280 nan 0.000 0.351 177 V N 1.044 120.950 119.914 -0.014 0.000 2.407 177 V HA 0.046 4.167 4.120 0.002 0.000 0.278 177 V C 1.565 177.629 176.094 -0.050 0.000 1.037 177 V CA -0.237 62.056 62.300 -0.013 0.000 0.900 177 V CB 1.722 33.535 31.823 -0.017 0.000 0.983 177 V HN 0.315 nan 8.190 nan 0.000 0.459 178 K N 2.751 123.134 120.400 -0.028 0.000 2.211 178 K HA -0.154 4.167 4.320 0.002 0.000 0.204 178 K C 1.786 178.442 176.600 0.095 0.000 1.047 178 K CA 1.000 57.205 56.287 -0.136 0.000 0.935 178 K CB -0.079 32.204 32.500 -0.362 0.000 0.728 178 K HN 0.521 nan 8.250 nan 0.000 0.452 179 L N 0.807 122.183 121.223 0.256 0.000 2.191 179 L HA -0.108 4.233 4.340 0.002 0.000 0.212 179 L C 1.313 178.007 176.870 -0.293 0.000 1.103 179 L CA 1.548 56.446 54.840 0.097 0.000 0.769 179 L CB 0.064 42.028 42.059 -0.158 0.000 0.908 179 L HN 0.114 nan 8.230 nan 0.000 0.438 180 L N -0.988 119.950 121.223 -0.476 0.000 2.769 180 L HA 0.207 4.548 4.340 0.002 0.000 0.240 180 L C 0.619 177.214 176.870 -0.459 0.000 1.163 180 L CA -0.271 53.923 54.840 -1.075 0.000 0.962 180 L CB -0.289 41.306 42.059 -0.774 0.000 1.258 180 L HN 0.230 nan 8.230 nan 0.000 0.513 181 Q N 1.206 120.921 119.800 -0.142 0.000 2.274 181 Q HA 0.202 4.544 4.340 0.002 0.000 0.280 181 Q C 1.248 177.350 176.000 0.171 0.000 1.047 181 Q CA 1.109 56.918 55.803 0.009 0.000 0.907 181 Q CB 0.557 29.280 28.738 -0.025 0.000 1.171 181 Q HN 0.419 nan 8.270 nan 0.000 0.381 182 G N 3.348 112.236 108.800 0.146 0.000 2.179 182 G HA2 -0.285 3.677 3.960 0.002 0.000 0.260 182 G HA3 -0.285 3.677 3.960 0.002 0.000 0.260 182 G C -0.319 174.678 174.900 0.163 0.000 0.977 182 G CA -0.086 45.099 45.100 0.142 0.000 0.641 182 G HN 0.568 nan 8.290 nan 0.000 0.533 183 F N 2.543 122.439 119.950 -0.089 0.000 2.518 183 F HA 0.355 4.883 4.527 0.001 0.000 0.359 183 F C 1.084 176.983 175.800 0.165 0.000 1.118 183 F CA -0.897 57.070 58.000 -0.054 0.000 1.287 183 F CB 0.432 39.392 39.000 -0.067 0.000 1.132 183 F HN 0.018 nan 8.300 nan 0.000 0.587 184 D N 2.441 123.171 120.400 0.550 0.000 2.357 184 D HA 0.015 4.656 4.640 0.002 0.000 0.242 184 D C 1.143 177.682 176.300 0.398 0.000 1.153 184 D CA -0.001 54.231 54.000 0.386 0.000 0.918 184 D CB 0.590 41.590 40.800 0.332 0.000 1.181 184 D HN 0.611 nan 8.370 nan 0.000 0.435 185 E N -0.161 120.200 120.200 0.268 0.000 2.150 185 E HA -0.053 4.298 4.350 0.002 0.000 0.193 185 E C 0.095 176.845 176.600 0.249 0.000 0.985 185 E CA 0.704 57.245 56.400 0.235 0.000 0.814 185 E CB 0.181 29.963 29.700 0.137 0.000 0.752 185 E HN 0.298 nan 8.360 nan 0.000 0.466 186 L N 0.989 122.330 121.223 0.197 0.000 2.356 186 L HA 0.426 4.767 4.340 0.002 0.000 0.277 186 L C -0.702 176.220 176.870 0.088 0.000 0.996 186 L CA -1.027 53.855 54.840 0.070 0.000 0.822 186 L CB 1.071 43.112 42.059 -0.029 0.000 1.256 186 L HN -0.035 nan 8.230 nan 0.000 0.413 187 F N 0.618 120.464 119.950 -0.175 0.000 2.662 187 F HA 0.727 5.258 4.527 0.007 0.000 0.312 187 F C -1.523 174.132 175.800 -0.242 0.000 1.113 187 F CA -1.351 56.468 58.000 -0.302 0.000 0.951 187 F CB 1.148 39.719 39.000 -0.714 0.000 1.344 187 F HN 0.042 nan 8.300 nan 0.000 0.462 188 F N 1.497 121.503 119.950 0.093 0.000 2.425 188 F HA 0.851 5.377 4.527 -0.001 0.000 0.331 188 F C 0.235 176.186 175.800 0.251 0.000 1.085 188 F CA -0.591 57.504 58.000 0.157 0.000 1.028 188 F CB 2.031 41.133 39.000 0.171 0.000 1.177 188 F HN 0.903 nan 8.300 nan 0.000 0.487 189 A N 1.426 124.439 122.820 0.321 0.000 2.547 189 A HA 0.618 4.939 4.320 0.002 0.000 0.297 189 A C -1.180 176.398 177.584 -0.009 0.000 1.056 189 A CA -0.801 51.277 52.037 0.069 0.000 0.688 189 A CB 1.234 20.013 19.000 -0.368 0.000 1.282 189 A HN 0.877 nan 8.150 nan 0.000 0.400 190 V N 1.695 121.404 119.914 -0.342 0.000 2.775 190 V HA 0.561 4.682 4.120 0.002 0.000 0.299 190 V C -0.366 175.582 176.094 -0.243 0.000 1.062 190 V CA 0.212 62.288 62.300 -0.374 0.000 1.063 190 V CB 0.578 31.949 31.823 -0.753 0.000 0.994 190 V HN 0.845 nan 8.190 nan 0.000 0.483 191 H N 3.221 122.326 119.070 0.058 0.000 2.690 191 H HA 0.621 5.180 4.556 0.005 0.000 0.368 191 H C -0.891 174.559 175.328 0.204 0.000 1.150 191 H CA -0.435 55.681 56.048 0.114 0.000 1.174 191 H CB 2.065 31.905 29.762 0.130 0.000 1.684 191 H HN 0.784 nan 8.280 nan 0.000 0.538 192 S N 2.859 118.770 115.700 0.352 0.000 2.511 192 S HA 0.340 4.811 4.470 0.002 0.000 0.233 192 S C -1.276 173.490 174.600 0.278 0.000 1.104 192 S CA -0.835 57.597 58.200 0.387 0.000 1.129 192 S CB 0.116 63.570 63.200 0.423 0.000 1.159 192 S HN 0.816 nan 8.310 nan 0.000 0.451 193 R N 2.889 123.472 120.500 0.138 0.000 2.644 193 R HA 0.360 4.701 4.340 0.002 0.000 0.257 193 R C -0.987 175.279 176.300 -0.056 0.000 1.082 193 R CA -0.948 55.211 56.100 0.100 0.000 0.927 193 R CB 0.269 30.671 30.300 0.171 0.000 1.258 193 R HN 0.434 nan 8.270 nan 0.000 0.459 194 H N 0.900 120.005 119.070 0.058 0.000 2.529 194 H HA 0.134 4.692 4.556 0.003 0.000 0.277 194 H C 0.029 175.374 175.328 0.028 0.000 1.004 194 H CA 0.940 57.003 56.048 0.025 0.000 1.167 194 H CB 1.004 30.762 29.762 -0.008 0.000 1.445 194 H HN 0.738 nan 8.280 nan 0.000 0.554 195 T N -1.204 113.431 114.554 0.134 0.000 2.838 195 T HA 0.544 4.895 4.350 0.002 0.000 0.292 195 T C -0.415 174.343 174.700 0.096 0.000 1.113 195 T CA -1.069 61.092 62.100 0.102 0.000 1.008 195 T CB 3.427 72.344 68.868 0.082 0.000 1.259 195 T HN 0.381 nan 8.240 nan 0.000 0.520 196 E N -0.623 119.639 120.200 0.103 0.000 2.433 196 E HA 0.651 5.003 4.350 0.002 0.000 0.278 196 E C -1.080 175.601 176.600 0.136 0.000 0.976 196 E CA -1.366 55.094 56.400 0.100 0.000 0.793 196 E CB 2.072 31.808 29.700 0.059 0.000 1.311 196 E HN 0.738 nan 8.360 nan 0.000 0.460 197 V N -0.863 119.119 119.914 0.113 0.000 2.732 197 V HA 0.689 4.811 4.120 0.002 0.000 0.310 197 V C -0.366 175.783 176.094 0.092 0.000 1.053 197 V CA -1.068 61.307 62.300 0.125 0.000 0.957 197 V CB 1.286 33.148 31.823 0.064 0.000 1.018 197 V HN 0.676 nan 8.190 nan 0.000 0.452 198 R N 1.181 121.740 120.500 0.098 0.000 2.532 198 R HA 0.372 4.713 4.340 0.002 0.000 0.295 198 R C 1.053 177.356 176.300 0.005 0.000 0.968 198 R CA -0.384 55.731 56.100 0.025 0.000 0.916 198 R CB 1.837 32.126 30.300 -0.019 0.000 1.124 198 R HN 0.975 nan 8.270 nan 0.000 0.463 199 E N 1.373 121.563 120.200 -0.017 0.000 2.097 199 E HA -0.251 4.100 4.350 0.002 0.000 0.196 199 E C 1.366 177.953 176.600 -0.022 0.000 1.000 199 E CA 2.165 58.553 56.400 -0.020 0.000 0.804 199 E CB 0.166 29.849 29.700 -0.027 0.000 0.740 199 E HN 0.688 nan 8.360 nan 0.000 0.454 200 S N 0.640 116.324 115.700 -0.026 0.000 2.383 200 S HA -0.205 4.267 4.470 0.002 0.000 0.229 200 S C 1.569 176.161 174.600 -0.013 0.000 1.030 200 S CA 1.538 59.724 58.200 -0.025 0.000 1.002 200 S CB -0.336 62.844 63.200 -0.034 0.000 0.829 200 S HN 0.258 nan 8.310 nan 0.000 0.467 201 D N 1.476 121.877 120.400 0.002 0.000 2.178 201 D HA 0.064 4.705 4.640 0.002 0.000 0.202 201 D C 1.817 178.114 176.300 -0.005 0.000 0.974 201 D CA 0.824 54.838 54.000 0.023 0.000 0.841 201 D CB -0.366 40.483 40.800 0.081 0.000 0.953 201 D HN 0.429 nan 8.370 nan 0.000 0.478 202 I N 0.877 121.431 120.570 -0.026 0.000 2.252 202 I HA -0.169 4.002 4.170 0.002 0.000 0.245 202 I C 2.457 178.536 176.117 -0.064 0.000 1.102 202 I CA 0.821 62.082 61.300 -0.066 0.000 1.385 202 I CB -0.028 37.929 38.000 -0.071 0.000 1.064 202 I HN -0.141 nan 8.210 nan 0.000 0.414 203 R N 0.842 121.317 120.500 -0.042 0.000 2.105 203 R HA -0.214 4.128 4.340 0.002 0.000 0.239 203 R C 1.981 178.260 176.300 -0.035 0.000 1.135 203 R CA 1.752 57.830 56.100 -0.037 0.000 0.967 203 R CB -0.664 29.620 30.300 -0.027 0.000 0.861 203 R HN 0.634 nan 8.270 nan 0.000 0.442 204 E N 0.409 120.592 120.200 -0.028 0.000 2.418 204 E HA -0.018 4.334 4.350 0.002 0.000 0.197 204 E C 0.006 176.591 176.600 -0.024 0.000 1.026 204 E CA 0.322 56.710 56.400 -0.020 0.000 0.862 204 E CB 0.136 29.831 29.700 -0.008 0.000 0.799 204 E HN -0.067 nan 8.360 nan 0.000 0.518 205 V N 2.736 122.623 119.914 -0.045 0.000 2.385 205 V HA 0.032 4.154 4.120 0.002 0.000 0.269 205 V C 1.280 177.326 176.094 -0.081 0.000 1.043 205 V CA -0.294 61.970 62.300 -0.060 0.000 0.906 205 V CB 1.200 32.960 31.823 -0.105 0.000 0.995 205 V HN 0.187 nan 8.190 nan 0.000 0.467 206 K N 3.455 123.827 120.400 -0.047 0.000 2.103 206 K HA -0.182 4.140 4.320 0.002 0.000 0.207 206 K C 1.345 177.907 176.600 -0.063 0.000 1.048 206 K CA 1.810 58.073 56.287 -0.040 0.000 0.930 206 K CB 0.262 32.755 32.500 -0.013 0.000 0.716 206 K HN 0.720 nan 8.250 nan 0.000 0.444 207 E N 0.306 120.452 120.200 -0.090 0.000 2.502 207 E HA 0.089 4.440 4.350 0.002 0.000 0.194 207 E C -0.280 176.173 176.600 -0.245 0.000 1.062 207 E CA 0.219 56.553 56.400 -0.111 0.000 0.867 207 E CB 0.175 29.880 29.700 0.008 0.000 0.888 207 E HN 0.234 nan 8.360 nan 0.000 0.510 208 L N 0.132 121.184 121.223 -0.285 0.000 2.331 208 L HA 0.478 4.819 4.340 0.002 0.000 0.275 208 L C -0.256 176.539 176.870 -0.126 0.000 1.022 208 L CA -0.595 54.088 54.840 -0.262 0.000 0.812 208 L CB 2.065 43.914 42.059 -0.349 0.000 1.257 208 L HN -0.176 nan 8.230 nan 0.000 0.435 209 T N 2.968 117.476 114.554 -0.076 0.000 2.879 209 T HA 0.343 4.694 4.350 0.002 0.000 0.290 209 T C -0.644 174.041 174.700 -0.025 0.000 0.993 209 T CA -0.453 61.622 62.100 -0.042 0.000 0.975 209 T CB 1.775 70.628 68.868 -0.024 0.000 0.981 209 T HN 0.254 nan 8.240 nan 0.000 0.439 210 L N 4.577 125.788 121.223 -0.019 0.000 2.361 210 L HA 0.370 4.712 4.340 0.002 0.000 0.278 210 L C 0.462 177.341 176.870 0.014 0.000 1.113 210 L CA 0.245 55.086 54.840 0.002 0.000 0.849 210 L CB -0.031 42.031 42.059 0.004 0.000 1.155 210 L HN 0.752 nan 8.230 nan 0.000 0.452 211 L N 4.917 126.154 121.223 0.024 0.000 2.425 211 L HA 0.474 4.815 4.340 0.002 0.000 0.215 211 L C 0.525 177.455 176.870 0.100 0.000 1.065 211 L CA 0.416 55.270 54.840 0.023 0.000 0.842 211 L CB -0.028 42.012 42.059 -0.033 0.000 1.033 211 L HN 0.775 nan 8.230 nan 0.000 0.474 212 A N 0.969 123.881 122.820 0.154 0.000 2.465 212 A HA 0.578 4.900 4.320 0.002 0.000 0.292 212 A C -1.393 176.352 177.584 0.267 0.000 1.041 212 A CA -0.664 51.539 52.037 0.276 0.000 0.718 212 A CB 1.015 20.324 19.000 0.516 0.000 1.266 212 A HN 0.227 nan 8.150 nan 0.000 0.403 213 N N 0.565 119.378 118.700 0.188 0.000 2.469 213 N HA 0.775 5.516 4.740 0.002 0.000 0.286 213 N C -0.908 174.577 175.510 -0.042 0.000 1.275 213 N CA -0.560 52.560 53.050 0.117 0.000 0.790 213 N CB 1.945 40.449 38.487 0.030 0.000 1.446 213 N HN 0.478 nan 8.380 nan 0.000 0.501 214 S N -1.199 114.363 115.700 -0.229 0.000 2.502 214 S HA 0.222 4.693 4.470 0.002 0.000 0.304 214 S C 0.599 175.009 174.600 -0.317 0.000 1.097 214 S CA -0.635 57.278 58.200 -0.478 0.000 1.045 214 S CB 1.068 63.718 63.200 -0.917 0.000 1.019 214 S HN 0.660 nan 8.310 nan 0.000 0.481 215 E N 2.598 122.647 120.200 -0.252 0.000 2.085 215 E HA -0.213 4.139 4.350 0.002 0.000 0.194 215 E C 1.449 177.926 176.600 -0.205 0.000 0.994 215 E CA 1.711 58.002 56.400 -0.180 0.000 0.801 215 E CB 0.037 29.658 29.700 -0.131 0.000 0.743 215 E HN 0.851 nan 8.360 nan 0.000 0.453 216 E N -0.871 119.174 120.200 -0.258 0.000 2.075 216 E HA -0.021 4.331 4.350 0.002 0.000 0.190 216 E C 1.757 178.052 176.600 -0.510 0.000 0.969 216 E CA 0.721 56.940 56.400 -0.301 0.000 0.815 216 E CB -0.029 29.555 29.700 -0.192 0.000 0.776 216 E HN 0.244 nan 8.360 nan 0.000 0.457 217 A N 0.324 122.700 122.820 -0.741 0.000 2.072 217 A HA 0.352 4.673 4.320 0.002 0.000 0.216 217 A C 1.332 178.553 177.584 -0.604 0.000 1.156 217 A CA 1.224 52.691 52.037 -0.951 0.000 0.701 217 A CB -0.361 17.776 19.000 -1.437 0.000 0.816 217 A HN 0.504 nan 8.150 nan 0.000 0.458 218 G N -1.480 107.076 108.800 -0.407 0.000 2.503 218 G HA2 -0.153 3.808 3.960 0.002 0.000 0.235 218 G HA3 -0.153 3.808 3.960 0.002 0.000 0.235 218 G C -0.087 174.753 174.900 -0.100 0.000 1.179 218 G CA -0.277 44.692 45.100 -0.218 0.000 0.944 218 G HN 0.874 nan 8.290 nan 0.000 0.580 219 V N 1.934 121.846 119.914 -0.002 0.000 2.555 219 V HA 0.507 4.629 4.120 0.002 0.000 0.286 219 V C 1.073 177.351 176.094 0.308 0.000 1.044 219 V CA 1.284 63.653 62.300 0.115 0.000 1.026 219 V CB 1.251 33.119 31.823 0.075 0.000 0.981 219 V HN 0.989 nan 8.190 nan 0.000 0.480 220 H N 4.555 123.769 119.070 0.240 0.000 2.269 220 H HA 0.443 5.001 4.556 0.003 0.000 0.216 220 H C 0.124 175.552 175.328 0.166 0.000 0.985 220 H CA 0.484 56.700 56.048 0.279 0.000 1.274 220 H CB 0.163 30.138 29.762 0.356 0.000 1.283 220 H HN 0.451 nan 8.280 nan 0.000 0.491 221 L N 2.176 123.371 121.223 -0.047 0.000 2.289 221 L HA 0.546 4.887 4.340 0.002 0.000 0.285 221 L C -0.912 175.958 176.870 -0.000 0.000 1.049 221 L CA -0.812 53.946 54.840 -0.138 0.000 0.804 221 L CB 2.011 43.976 42.059 -0.156 0.000 1.195 221 L HN 0.024 nan 8.230 nan 0.000 0.428 222 V N 4.376 124.310 119.914 0.034 0.000 2.841 222 V HA 0.474 4.595 4.120 0.002 0.000 0.310 222 V C -0.548 175.620 176.094 0.123 0.000 1.090 222 V CA -0.511 61.839 62.300 0.084 0.000 0.930 222 V CB 2.797 34.676 31.823 0.093 0.000 1.014 222 V HN 0.583 nan 8.190 nan 0.000 0.425 223 I N 2.153 122.755 120.570 0.054 0.000 2.441 223 I HA 0.849 5.020 4.170 0.002 0.000 0.295 223 I C 0.394 176.542 176.117 0.051 0.000 0.994 223 I CA -0.141 61.162 61.300 0.005 0.000 1.144 223 I CB 1.725 39.689 38.000 -0.060 0.000 1.314 223 I HN 0.788 nan 8.210 nan 0.000 0.445 224 G N 4.514 113.352 108.800 0.064 0.000 2.470 224 G HA2 0.383 4.344 3.960 0.002 0.000 0.320 224 G HA3 0.383 4.344 3.960 0.002 0.000 0.320 224 G C -0.827 174.114 174.900 0.067 0.000 1.245 224 G CA -0.222 44.923 45.100 0.075 0.000 0.935 224 G HN 0.717 nan 8.290 nan 0.000 0.476 225 Q N 1.442 121.274 119.800 0.055 0.000 2.453 225 Q HA -0.167 4.174 4.340 0.002 0.000 0.330 225 Q C 0.064 176.103 176.000 0.065 0.000 1.417 225 Q CA 0.616 56.462 55.803 0.072 0.000 0.902 225 Q CB -0.535 28.266 28.738 0.105 0.000 1.154 225 Q HN 0.857 nan 8.270 nan 0.000 0.395 226 E N -3.054 117.182 120.200 0.061 0.000 2.883 226 E HA -0.318 4.033 4.350 0.002 0.000 0.271 226 E C 0.876 177.588 176.600 0.187 0.000 1.049 226 E CA 1.723 58.181 56.400 0.098 0.000 0.817 226 E CB -1.789 27.953 29.700 0.069 0.000 1.407 226 E HN 1.089 nan 8.360 nan 0.000 0.434 227 G N -0.287 108.595 108.800 0.136 0.000 2.211 227 G HA2 -0.346 3.616 3.960 0.002 0.000 0.201 227 G HA3 -0.346 3.616 3.960 0.002 0.000 0.201 227 G C 0.842 175.818 174.900 0.126 0.000 0.997 227 G CA 0.693 45.887 45.100 0.156 0.000 0.652 227 G HN 0.273 nan 8.290 nan 0.000 0.500 228 R N 0.404 120.957 120.500 0.090 0.000 2.117 228 R HA 0.036 4.377 4.340 0.002 0.000 0.243 228 R C 0.850 177.163 176.300 0.020 0.000 1.143 228 R CA 2.110 58.244 56.100 0.057 0.000 0.968 228 R CB -0.155 30.165 30.300 0.033 0.000 0.863 228 R HN 0.508 nan 8.270 nan 0.000 0.444 229 Q N -1.151 118.620 119.800 -0.048 0.000 2.353 229 Q HA 0.500 4.842 4.340 0.002 0.000 0.268 229 Q C -1.632 174.118 176.000 -0.416 0.000 1.045 229 Q CA -0.730 54.932 55.803 -0.234 0.000 0.811 229 Q CB 3.024 31.510 28.738 -0.420 0.000 1.305 229 Q HN -0.074 nan 8.270 nan 0.000 0.447 230 V N 3.091 122.720 119.914 -0.475 0.000 2.448 230 V HA 0.552 4.673 4.120 0.002 0.000 0.295 230 V C -1.191 174.564 176.094 -0.566 0.000 1.025 230 V CA -0.666 61.340 62.300 -0.490 0.000 0.859 230 V CB 0.773 32.328 31.823 -0.447 0.000 0.988 230 V HN 0.612 nan 8.190 nan 0.000 0.431 231 F N 2.953 122.846 119.950 -0.095 0.000 2.426 231 F HA 0.770 5.298 4.527 0.002 0.000 0.348 231 F C 0.420 176.141 175.800 -0.132 0.000 1.124 231 F CA -0.684 57.267 58.000 -0.082 0.000 1.008 231 F CB 1.888 40.832 39.000 -0.093 0.000 1.139 231 F HN 0.511 nan 8.300 nan 0.000 0.452 232 A N 4.478 127.318 122.820 0.032 0.000 2.360 232 A HA 0.537 4.859 4.320 0.002 0.000 0.309 232 A C 0.362 177.987 177.584 0.069 0.000 1.311 232 A CA -0.417 51.590 52.037 -0.049 0.000 0.805 232 A CB 0.437 19.360 19.000 -0.129 0.000 1.144 232 A HN 0.784 nan 8.150 nan 0.000 0.486 233 L N 2.044 123.373 121.223 0.175 0.000 2.313 233 L HA 0.069 4.410 4.340 0.002 0.000 0.214 233 L C 1.608 178.463 176.870 -0.025 0.000 1.119 233 L CA 1.567 56.489 54.840 0.137 0.000 0.809 233 L CB -1.313 40.875 42.059 0.216 0.000 0.933 233 L HN 0.752 nan 8.230 nan 0.000 0.449 234 G N -1.592 107.145 108.800 -0.105 0.000 2.543 234 G HA2 0.166 4.128 3.960 0.002 0.000 0.290 234 G HA3 0.166 4.128 3.960 0.002 0.000 0.290 234 G C -0.432 174.152 174.900 -0.527 0.000 1.310 234 G CA -0.313 44.265 45.100 -0.870 0.000 1.025 234 G HN 0.264 nan 8.290 nan 0.000 0.502 235 H N 0.409 119.170 119.070 -0.514 0.000 2.360 235 H HA 0.234 4.791 4.556 0.002 0.000 0.233 235 H C 1.040 176.179 175.328 -0.315 0.000 1.473 235 H CA -0.226 55.505 56.048 -0.527 0.000 1.352 235 H CB 0.722 29.673 29.762 -1.351 0.000 1.493 235 H HN 0.378 nan 8.280 nan 0.000 0.533 236 S N 0.703 116.468 115.700 0.108 0.000 2.447 236 S HA -0.151 4.321 4.470 0.002 0.000 0.233 236 S C 1.926 176.783 174.600 0.429 0.000 1.006 236 S CA 0.683 59.069 58.200 0.310 0.000 0.957 236 S CB 0.253 63.716 63.200 0.439 0.000 0.773 236 S HN 0.639 nan 8.310 nan 0.000 0.507 237 E N 0.520 120.946 120.200 0.378 0.000 2.481 237 E HA -0.064 4.288 4.350 0.002 0.000 0.195 237 E C -0.495 176.363 176.600 0.430 0.000 1.047 237 E CA -0.004 56.575 56.400 0.299 0.000 0.867 237 E CB -0.436 29.396 29.700 0.220 0.000 0.858 237 E HN 0.413 nan 8.360 nan 0.000 0.513 238 Y N 2.938 123.398 120.300 0.266 0.000 2.712 238 Y HA 0.003 4.554 4.550 0.002 0.000 0.333 238 Y C 1.363 177.557 175.900 0.490 0.000 1.225 238 Y CA -0.717 57.525 58.100 0.237 0.000 1.499 238 Y CB 0.436 38.897 38.460 0.002 0.000 1.288 238 Y HN 0.021 nan 8.280 nan 0.000 0.575 239 S N 1.121 117.067 115.700 0.409 0.000 2.713 239 S HA 0.129 4.601 4.470 0.002 0.000 0.277 239 S C 1.466 176.334 174.600 0.448 0.000 1.168 239 S CA -0.497 57.905 58.200 0.336 0.000 0.994 239 S CB 0.780 64.064 63.200 0.139 0.000 1.054 239 S HN 0.940 nan 8.310 nan 0.000 0.555 240 C N 0.678 120.123 119.300 0.241 0.000 2.336 240 C HA -0.199 4.262 4.460 0.002 0.000 0.272 240 C C 1.722 176.924 174.990 0.354 0.000 1.160 240 C CA 2.012 61.165 59.018 0.225 0.000 1.783 240 C CB -1.693 26.070 27.740 0.039 0.000 2.050 240 C HN 0.893 nan 8.230 nan 0.000 0.443 241 D N -0.809 119.726 120.400 0.225 0.000 2.349 241 D HA 0.103 4.744 4.640 0.002 0.000 0.214 241 D C 2.020 178.411 176.300 0.153 0.000 1.063 241 D CA 0.489 54.620 54.000 0.217 0.000 0.847 241 D CB -0.057 40.827 40.800 0.139 0.000 0.933 241 D HN 0.574 nan 8.370 nan 0.000 0.513 242 T N 0.659 115.243 114.554 0.049 0.000 2.684 242 T HA -0.101 4.251 4.350 0.002 0.000 0.267 242 T C 2.167 176.755 174.700 -0.186 0.000 1.036 242 T CA 0.731 62.699 62.100 -0.220 0.000 1.148 242 T CB -0.101 68.340 68.868 -0.712 0.000 0.863 242 T HN 0.188 nan 8.240 nan 0.000 0.436 243 L N 0.770 121.864 121.223 -0.216 0.000 2.093 243 L HA -0.071 4.271 4.340 0.002 0.000 0.208 243 L C 2.752 179.562 176.870 -0.100 0.000 1.085 243 L CA 1.254 55.875 54.840 -0.364 0.000 0.755 243 L CB -0.517 40.817 42.059 -1.209 0.000 0.904 243 L HN 0.246 nan 8.230 nan 0.000 0.435 244 K N 0.428 120.893 120.400 0.108 0.000 2.032 244 K HA -0.264 4.058 4.320 0.002 0.000 0.209 244 K C 2.075 178.901 176.600 0.377 0.000 1.048 244 K CA 1.850 58.413 56.287 0.460 0.000 0.927 244 K CB -0.058 32.764 32.500 0.537 0.000 0.712 244 K HN 0.362 nan 8.250 nan 0.000 0.441 245 Q N 0.235 120.165 119.800 0.216 0.000 2.119 245 Q HA -0.147 4.195 4.340 0.002 0.000 0.201 245 Q C 2.011 178.095 176.000 0.139 0.000 0.972 245 Q CA 1.691 57.580 55.803 0.144 0.000 0.847 245 Q CB 0.037 28.812 28.738 0.061 0.000 0.903 245 Q HN 0.444 nan 8.270 nan 0.000 0.433 246 E N -0.121 120.176 120.200 0.162 0.000 2.077 246 E HA -0.222 4.129 4.350 0.002 0.000 0.193 246 E C 1.721 178.471 176.600 0.249 0.000 0.989 246 E CA 1.088 57.594 56.400 0.177 0.000 0.800 246 E CB -0.167 29.674 29.700 0.236 0.000 0.746 246 E HN 0.356 nan 8.360 nan 0.000 0.452 247 Y N 2.054 122.566 120.300 0.354 0.000 2.145 247 Y HA -0.217 4.335 4.550 0.004 0.000 0.286 247 Y C 1.839 177.860 175.900 0.200 0.000 1.145 247 Y CA 1.824 60.146 58.100 0.369 0.000 1.148 247 Y CB -0.048 38.707 38.460 0.492 0.000 0.981 247 Y HN -0.026 nan 8.280 nan 0.000 0.507 248 E N -0.139 120.084 120.200 0.038 0.000 2.106 248 E HA -0.200 4.151 4.350 0.002 0.000 0.192 248 E C 2.360 178.906 176.600 -0.090 0.000 0.984 248 E CA 0.846 57.187 56.400 -0.098 0.000 0.806 248 E CB -0.238 29.500 29.700 0.063 0.000 0.750 248 E HN 0.412 nan 8.360 nan 0.000 0.458 249 R N 1.173 121.658 120.500 -0.024 0.000 2.083 249 R HA -0.193 4.148 4.340 0.002 0.000 0.237 249 R C 1.330 177.592 176.300 -0.063 0.000 1.137 249 R CA 2.027 58.109 56.100 -0.030 0.000 0.951 249 R CB -0.076 30.221 30.300 -0.005 0.000 0.851 249 R HN 0.066 nan 8.270 nan 0.000 0.434 250 D N -0.089 120.264 120.400 -0.079 0.000 2.097 250 D HA -0.161 4.480 4.640 0.002 0.000 0.197 250 D C 1.961 178.188 176.300 -0.122 0.000 0.984 250 D CA 1.033 54.977 54.000 -0.092 0.000 0.826 250 D CB -0.340 40.404 40.800 -0.094 0.000 0.973 250 D HN 0.256 nan 8.370 nan 0.000 0.460 251 R N 0.833 121.205 120.500 -0.215 0.000 2.096 251 R HA -0.173 4.169 4.340 0.002 0.000 0.240 251 R C 1.125 177.345 176.300 -0.134 0.000 1.139 251 R CA 1.726 57.687 56.100 -0.232 0.000 0.952 251 R CB -0.097 29.936 30.300 -0.446 0.000 0.854 251 R HN 0.055 nan 8.270 nan 0.000 0.436 252 D N 0.353 120.684 120.400 -0.115 0.000 2.178 252 D HA -0.103 4.538 4.640 0.002 0.000 0.202 252 D C 1.518 177.785 176.300 -0.055 0.000 0.974 252 D CA 1.094 55.051 54.000 -0.071 0.000 0.841 252 D CB -0.043 40.724 40.800 -0.055 0.000 0.953 252 D HN 0.321 nan 8.370 nan 0.000 0.478 253 K N -0.412 119.953 120.400 -0.059 0.000 2.439 253 K HA 0.048 4.369 4.320 0.002 0.000 0.197 253 K C 1.187 177.760 176.600 -0.046 0.000 1.041 253 K CA 0.674 56.931 56.287 -0.049 0.000 0.970 253 K CB 0.299 32.768 32.500 -0.052 0.000 0.773 253 K HN 0.186 nan 8.250 nan 0.000 0.479 254 G N 1.173 109.944 108.800 -0.049 0.000 2.157 254 G HA2 -0.244 3.717 3.960 0.002 0.000 0.239 254 G HA3 -0.244 3.717 3.960 0.002 0.000 0.239 254 G C 0.071 174.949 174.900 -0.037 0.000 0.982 254 G CA -0.300 44.776 45.100 -0.039 0.000 0.650 254 G HN 0.135 nan 8.290 nan 0.000 0.527 255 L N 0.188 121.384 121.223 -0.045 0.000 2.467 255 L HA 0.288 4.629 4.340 0.002 0.000 0.270 255 L C 0.811 177.671 176.870 -0.017 0.000 1.205 255 L CA -0.437 54.381 54.840 -0.037 0.000 0.828 255 L CB 0.495 42.526 42.059 -0.047 0.000 1.101 255 L HN 0.164 nan 8.230 nan 0.000 0.479 256 N N 2.298 121.001 118.700 0.005 0.000 2.521 256 N HA 0.360 5.101 4.740 0.002 0.000 0.236 256 N C -1.112 174.437 175.510 0.066 0.000 1.067 256 N CA -0.210 52.860 53.050 0.035 0.000 0.939 256 N CB 0.321 38.829 38.487 0.035 0.000 1.201 256 N HN 0.298 nan 8.380 nan 0.000 0.511 257 I N 2.122 122.748 120.570 0.094 0.000 2.466 257 I HA 0.354 4.526 4.170 0.002 0.000 0.289 257 I C -0.855 175.455 176.117 0.321 0.000 1.026 257 I CA -0.778 60.617 61.300 0.158 0.000 1.078 257 I CB 1.250 39.303 38.000 0.089 0.000 1.249 257 I HN 0.360 nan 8.210 nan 0.000 0.429 258 D N 5.404 125.993 120.400 0.316 0.000 2.344 258 D HA 0.202 4.843 4.640 0.002 0.000 0.244 258 D C -0.126 176.416 176.300 0.404 0.000 1.134 258 D CA -0.109 54.084 54.000 0.323 0.000 0.930 258 D CB 1.600 42.532 40.800 0.221 0.000 1.175 258 D HN 0.243 nan 8.370 nan 0.000 0.437 259 V N 3.147 123.156 119.914 0.157 0.000 2.814 259 V HA -0.017 4.105 4.120 0.002 0.000 0.307 259 V C -1.836 174.232 176.094 -0.043 0.000 1.089 259 V CA -0.666 61.549 62.300 -0.140 0.000 1.212 259 V CB 0.220 31.989 31.823 -0.090 0.000 0.912 259 V HN 0.494 nan 8.190 nan 0.000 0.497 260 P HA 0.127 nan 4.420 nan 0.000 0.265 260 P C -0.623 176.462 177.300 -0.358 0.000 1.193 260 P CA -0.060 62.604 63.100 -0.726 0.000 0.765 260 P CB 0.358 31.267 31.700 -1.318 0.000 0.823 261 K N 2.750 122.953 120.400 -0.329 0.000 2.270 261 K HA 0.148 4.469 4.320 0.002 0.000 0.276 261 K C 0.461 176.857 176.600 -0.341 0.000 1.023 261 K CA -0.287 55.850 56.287 -0.248 0.000 0.955 261 K CB -0.020 32.385 32.500 -0.158 0.000 0.975 261 K HN 0.427 nan 8.250 nan 0.000 0.471 262 N N 1.815 120.401 118.700 -0.190 0.000 2.725 262 N HA -0.265 4.476 4.740 0.002 0.000 0.251 262 N C -0.688 174.743 175.510 -0.132 0.000 1.031 262 N CA 1.060 54.013 53.050 -0.161 0.000 0.720 262 N CB -1.150 37.235 38.487 -0.169 0.000 0.930 262 N HN 0.698 nan 8.380 nan 0.000 0.543 263 Y N -0.719 119.398 120.300 -0.305 0.000 2.965 263 Y HA 0.350 4.900 4.550 0.000 0.000 0.242 263 Y C -0.234 175.424 175.900 -0.403 0.000 1.078 263 Y CA 0.060 57.915 58.100 -0.408 0.000 1.288 263 Y CB 0.394 38.475 38.460 -0.630 0.000 1.459 263 Y HN -0.043 nan 8.280 nan 0.000 0.438 264 F N 2.867 122.743 119.950 -0.123 0.000 2.408 264 F HA 0.551 5.078 4.527 0.000 0.000 0.344 264 F C 0.677 176.394 175.800 -0.139 0.000 1.112 264 F CA -0.704 57.196 58.000 -0.166 0.000 1.096 264 F CB 0.502 39.450 39.000 -0.087 0.000 1.129 264 F HN -0.039 nan 8.300 nan 0.000 0.486 265 K N 1.335 121.761 120.400 0.044 0.000 2.447 265 K HA 0.130 4.452 4.320 0.002 0.000 0.281 265 K C 0.193 176.778 176.600 -0.025 0.000 1.031 265 K CA 0.104 56.318 56.287 -0.121 0.000 1.019 265 K CB -1.524 30.899 32.500 -0.127 0.000 0.918 265 K HN 0.972 nan 8.250 nan 0.000 0.476 266 H N 0.005 119.087 119.070 0.019 0.000 2.958 266 H HA -0.152 4.405 4.556 0.002 0.000 0.274 266 H C 0.077 175.418 175.328 0.021 0.000 1.184 266 H CA 0.921 56.977 56.048 0.013 0.000 1.143 266 H CB -2.018 27.745 29.762 0.000 0.000 1.297 266 H HN 1.049 nan 8.280 nan 0.000 0.356 267 D N -1.021 119.448 120.400 0.116 0.000 2.751 267 D HA -0.181 4.460 4.640 0.002 0.000 0.233 267 D C -0.266 176.061 176.300 0.045 0.000 1.149 267 D CA 1.313 55.383 54.000 0.118 0.000 0.682 267 D CB -1.109 39.737 40.800 0.076 0.000 1.068 267 D HN 0.683 nan 8.370 nan 0.000 0.429 268 N N 0.527 119.240 118.700 0.023 0.000 2.485 268 N HA 0.218 4.960 4.740 0.002 0.000 0.243 268 N C -1.670 173.522 175.510 -0.530 0.000 0.987 268 N CA -2.068 50.898 53.050 -0.140 0.000 0.940 268 N CB 1.297 39.766 38.487 -0.031 0.000 1.122 268 N HN -0.132 nan 8.380 nan 0.000 0.509 269 P HA -0.040 nan 4.420 nan 0.000 0.231 269 P C 0.115 176.957 177.300 -0.764 0.000 1.158 269 P CA 0.769 62.958 63.100 -1.518 0.000 0.763 269 P CB 0.489 31.805 31.700 -0.641 0.000 0.805 270 N N -0.606 117.870 118.700 -0.374 0.000 2.424 270 N HA -0.004 4.738 4.740 0.002 0.000 0.178 270 N C 0.751 176.218 175.510 -0.072 0.000 1.060 270 N CA 0.524 53.484 53.050 -0.150 0.000 0.901 270 N CB -0.081 38.353 38.487 -0.087 0.000 0.979 270 N HN 0.255 nan 8.380 nan 0.000 0.451 271 E N 1.135 121.296 120.200 -0.066 0.000 2.374 271 E HA 0.073 4.425 4.350 0.002 0.000 0.260 271 E C 0.251 176.923 176.600 0.120 0.000 1.101 271 E CA -0.212 56.215 56.400 0.045 0.000 0.907 271 E CB 0.910 30.662 29.700 0.087 0.000 1.014 271 E HN -0.098 nan 8.360 nan 0.000 0.427 272 K N 2.211 122.648 120.400 0.061 0.000 2.448 272 K HA 0.146 4.467 4.320 0.002 0.000 0.278 272 K C -2.247 174.322 176.600 -0.052 0.000 1.009 272 K CA -1.554 54.747 56.287 0.023 0.000 0.995 272 K CB -0.418 32.072 32.500 -0.016 0.000 0.917 272 K HN 0.211 nan 8.250 nan 0.000 0.481 273 P HA 0.051 nan 4.420 nan 0.000 0.265 273 P C -0.398 176.671 177.300 -0.385 0.000 1.193 273 P CA 0.025 62.755 63.100 -0.618 0.000 0.765 273 P CB 0.399 31.647 31.700 -0.753 0.000 0.823 274 L N 3.144 124.130 121.223 -0.396 0.000 2.290 274 L HA 0.245 4.586 4.340 0.002 0.000 0.284 274 L C -0.018 176.760 176.870 -0.153 0.000 1.078 274 L CA -0.603 54.097 54.840 -0.234 0.000 0.815 274 L CB 0.837 42.771 42.059 -0.208 0.000 1.162 274 L HN 0.098 nan 8.230 nan 0.000 0.435 275 V N 5.024 124.805 119.914 -0.222 0.000 2.277 275 V HA 0.277 4.399 4.120 0.002 0.000 0.269 275 V C 0.938 176.845 176.094 -0.312 0.000 1.036 275 V CA -0.317 61.731 62.300 -0.419 0.000 0.821 275 V CB 0.728 32.152 31.823 -0.666 0.000 1.052 275 V HN 0.729 nan 8.190 nan 0.000 0.462 276 R N 2.895 123.344 120.500 -0.085 0.000 2.334 276 R HA 0.079 4.421 4.340 0.002 0.000 0.212 276 R C 1.301 177.695 176.300 0.156 0.000 0.897 276 R CA 0.458 56.510 56.100 -0.080 0.000 1.056 276 R CB 0.371 30.431 30.300 -0.400 0.000 1.046 276 R HN 0.928 nan 8.270 nan 0.000 0.513 277 W N 0.423 121.769 121.300 0.077 0.000 2.998 277 W HA 0.163 4.825 4.660 0.002 0.000 0.336 277 W C 1.406 178.018 176.519 0.154 0.000 1.112 277 W CA -0.585 56.859 57.345 0.165 0.000 1.682 277 W CB 0.020 29.584 29.460 0.173 0.000 1.065 277 W HN -0.198 nan 8.180 nan 0.000 0.570 278 R N 1.424 121.696 120.500 -0.381 0.000 2.092 278 R HA -0.138 4.204 4.340 0.002 0.000 0.231 278 R C 2.004 178.293 176.300 -0.019 0.000 1.119 278 R CA 2.184 58.124 56.100 -0.267 0.000 0.970 278 R CB -1.235 28.840 30.300 -0.376 0.000 0.864 278 R HN 0.215 nan 8.270 nan 0.000 0.440 279 S N 0.337 116.056 115.700 0.032 0.000 2.382 279 S HA -0.174 4.297 4.470 0.002 0.000 0.228 279 S C 1.460 176.063 174.600 0.005 0.000 1.027 279 S CA 1.249 59.481 58.200 0.052 0.000 0.991 279 S CB -0.433 62.831 63.200 0.108 0.000 0.823 279 S HN 0.541 nan 8.310 nan 0.000 0.469 280 H N 1.003 120.019 119.070 -0.091 0.000 2.544 280 H HA 0.368 4.927 4.556 0.004 0.000 0.269 280 H C 2.294 177.578 175.328 -0.073 0.000 0.970 280 H CA 0.359 56.219 56.048 -0.314 0.000 1.219 280 H CB -0.699 28.758 29.762 -0.509 0.000 1.421 280 H HN 0.505 nan 8.280 nan 0.000 0.555 281 G N 0.839 109.785 108.800 0.243 0.000 2.421 281 G HA2 -0.288 3.674 3.960 0.002 0.000 0.216 281 G HA3 -0.288 3.674 3.960 0.002 0.000 0.216 281 G C 1.620 176.702 174.900 0.303 0.000 1.171 281 G CA 0.766 46.068 45.100 0.337 0.000 0.775 281 G HN 0.330 nan 8.290 nan 0.000 0.543 282 N N 0.634 119.426 118.700 0.153 0.000 2.084 282 N HA -0.051 4.691 4.740 0.002 0.000 0.190 282 N C 2.315 177.921 175.510 0.159 0.000 1.030 282 N CA 0.781 53.908 53.050 0.129 0.000 0.849 282 N CB -0.523 37.991 38.487 0.046 0.000 1.012 282 N HN 0.282 nan 8.380 nan 0.000 0.423 283 L N 0.433 121.681 121.223 0.042 0.000 2.042 283 L HA -0.164 4.178 4.340 0.002 0.000 0.210 283 L C 2.346 179.395 176.870 0.298 0.000 1.076 283 L CA 0.652 55.535 54.840 0.073 0.000 0.749 283 L CB -0.457 41.449 42.059 -0.256 0.000 0.893 283 L HN 0.142 nan 8.230 nan 0.000 0.432 284 L N -0.524 120.882 121.223 0.304 0.000 1.971 284 L HA -0.249 4.093 4.340 0.002 0.000 0.215 284 L C 2.297 179.318 176.870 0.251 0.000 1.072 284 L CA 2.046 57.090 54.840 0.340 0.000 0.758 284 L CB -0.698 41.511 42.059 0.250 0.000 0.889 284 L HN 0.004 nan 8.230 nan 0.000 0.433 285 F N -0.750 119.334 119.950 0.223 0.000 2.186 285 F HA -0.148 4.380 4.527 0.002 0.000 0.299 285 F C 2.948 178.929 175.800 0.301 0.000 1.090 285 F CA 1.597 59.764 58.000 0.280 0.000 1.307 285 F CB -0.971 38.156 39.000 0.211 0.000 1.019 285 F HN 0.234 nan 8.300 nan 0.000 0.489 286 S N 0.190 116.116 115.700 0.377 0.000 2.356 286 S HA -0.183 4.289 4.470 0.002 0.000 0.223 286 S C 2.086 176.808 174.600 0.204 0.000 1.032 286 S CA 1.689 60.031 58.200 0.236 0.000 1.005 286 S CB -0.349 62.951 63.200 0.167 0.000 0.867 286 S HN 0.313 nan 8.310 nan 0.000 0.449 287 N N 0.259 119.143 118.700 0.307 0.000 2.142 287 N HA -0.092 4.650 4.740 0.002 0.000 0.186 287 N C 1.193 176.991 175.510 0.480 0.000 1.023 287 N CA 1.307 54.614 53.050 0.429 0.000 0.852 287 N CB -0.802 37.976 38.487 0.485 0.000 0.998 287 N HN 0.649 nan 8.380 nan 0.000 0.424 288 W N 2.073 123.500 121.300 0.211 0.000 2.317 288 W HA -0.075 4.587 4.660 0.003 0.000 0.318 288 W C 1.932 178.568 176.519 0.195 0.000 1.227 288 W CA 1.210 58.651 57.345 0.159 0.000 1.269 288 W CB -0.627 28.783 29.460 -0.082 0.000 1.155 288 W HN -0.012 nan 8.180 nan 0.000 0.484 289 L N 0.564 121.802 121.223 0.026 0.000 2.027 289 L HA -0.246 4.095 4.340 0.002 0.000 0.206 289 L C 2.312 179.087 176.870 -0.158 0.000 1.074 289 L CA 1.574 56.294 54.840 -0.200 0.000 0.745 289 L CB -1.005 41.047 42.059 -0.011 0.000 0.898 289 L HN 0.013 nan 8.230 nan 0.000 0.433 290 N N -1.186 117.414 118.700 -0.167 0.000 2.300 290 N HA -0.117 4.624 4.740 0.002 0.000 0.179 290 N C 1.343 176.611 175.510 -0.403 0.000 1.016 290 N CA 1.207 54.037 53.050 -0.366 0.000 0.876 290 N CB 0.068 38.159 38.487 -0.659 0.000 0.979 290 N HN 0.356 nan 8.380 nan 0.000 0.432 291 Y N -2.041 118.278 120.300 0.032 0.000 2.430 291 Y HA 0.245 4.796 4.550 0.002 0.000 0.248 291 Y C 0.861 176.486 175.900 -0.458 0.000 1.108 291 Y CA -0.196 57.795 58.100 -0.181 0.000 1.264 291 Y CB 0.184 38.509 38.460 -0.224 0.000 1.172 291 Y HN -0.023 nan 8.280 nan 0.000 0.520 292 Y N -2.863 117.425 120.300 -0.020 0.000 2.736 292 Y HA 0.093 4.645 4.550 0.003 0.000 0.272 292 Y C 2.072 177.830 175.900 -0.236 0.000 1.118 292 Y CA 0.190 58.230 58.100 -0.101 0.000 1.248 292 Y CB -0.356 38.081 38.460 -0.038 0.000 1.437 292 Y HN -0.282 nan 8.280 nan 0.000 0.481 293 V N -0.126 119.603 119.914 -0.307 0.000 2.261 293 V HA -0.276 3.845 4.120 0.002 0.000 0.246 293 V C 0.540 176.568 176.094 -0.110 0.000 1.047 293 V CA 1.511 63.605 62.300 -0.345 0.000 1.015 293 V CB -0.613 30.832 31.823 -0.630 0.000 0.642 293 V HN 0.326 nan 8.190 nan 0.000 0.446 294 Y N 2.446 122.625 120.300 -0.202 0.000 2.377 294 Y HA 0.397 4.949 4.550 0.002 0.000 0.330 294 Y C 0.026 175.858 175.900 -0.112 0.000 1.108 294 Y CA -0.761 57.254 58.100 -0.141 0.000 1.308 294 Y CB 0.297 38.669 38.460 -0.146 0.000 1.216 294 Y HN 0.268 nan 8.280 nan 0.000 0.518 295 Q N 5.529 124.938 119.800 -0.653 0.000 2.285 295 Q HA 0.264 4.605 4.340 0.002 0.000 0.269 295 Q C -0.704 174.843 176.000 -0.756 0.000 1.030 295 Q CA -0.746 54.687 55.803 -0.616 0.000 0.788 295 Q CB 2.415 30.981 28.738 -0.286 0.000 1.266 295 Q HN 0.811 nan 8.270 nan 0.000 0.438 296 E N 0.000 119.804 120.200 -0.660 0.000 2.725 296 E HA 0.000 4.351 4.350 0.002 0.000 0.291 296 E CA 0.000 56.159 56.400 -0.402 0.000 0.976 296 E CB 0.000 29.565 29.700 -0.226 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440