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 3ilr_1_A DATA FIRST_RESID 7 DATA SEQUENCE KNTQTLMPLT ERVNVQADSA RINQIIDGCW VAVGTNKPHA IQRDFTNLFD DATA SEQUENCE GKPSYRFELK TEDNTLEGYA KGETKGRAEF SYCYATSDDF RGLPADVYQK DATA SEQUENCE AQITKTVYHH GKGACPQGSS RDYEFSVYIP SSLDSNVSTI FAQWHGMPDR DATA SEQUENCE TLVQTPQGEV KKLTVDEFVE LEKTTFFKKN VGHEKVARLD KQGNPVKDKN DATA SEQUENCE GKPVYKAGKP NGWLVEQGGY PPLAFGFSGG LFYIKANSDR KWLTDKDDRC DATA SEQUENCE NANPGKTPVM KPLTSEYKAS TIAYKLPFAD FPKDCWITFR VHIDWTVYGK DATA SEQUENCE EAETIVKPGM LDVRMDYXXX XXXVSKHIVD NEKILIGRND EDGYYFKFGI DATA SEQUENCE YRVGDSTVPV CYNLAGYSER 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.606 176.600 0.009 0.000 0.988 7 K CA 0.000 56.293 56.287 0.010 0.000 0.838 7 K CB 0.000 32.504 32.500 0.007 0.000 1.064 8 N N 2.065 120.772 118.700 0.011 0.000 2.399 8 N HA 0.018 4.761 4.740 0.004 0.000 0.259 8 N C -0.156 175.363 175.510 0.016 0.000 1.160 8 N CA 0.907 53.964 53.050 0.011 0.000 0.946 8 N CB 1.400 39.894 38.487 0.012 0.000 1.156 8 N HN 0.323 nan 8.380 nan 0.000 0.489 9 T N 0.234 114.795 114.554 0.012 0.000 3.174 9 T HA 0.124 4.476 4.350 0.004 0.000 0.269 9 T C 1.043 175.750 174.700 0.011 0.000 1.017 9 T CA -0.130 61.981 62.100 0.019 0.000 0.899 9 T CB 0.181 69.059 68.868 0.016 0.000 1.077 9 T HN 0.465 nan 8.240 nan 0.000 0.552 10 Q N 1.342 121.141 119.800 -0.001 0.000 2.402 10 Q HA 0.015 4.357 4.340 0.004 0.000 0.206 10 Q C 2.043 178.034 176.000 -0.015 0.000 0.919 10 Q CA 1.223 57.003 55.803 -0.038 0.000 0.923 10 Q CB 0.179 28.888 28.738 -0.048 0.000 1.048 10 Q HN 0.757 nan 8.270 nan 0.000 0.515 11 T N -2.391 112.199 114.554 0.059 0.000 3.051 11 T HA 0.241 4.593 4.350 0.004 0.000 0.255 11 T C 0.566 175.406 174.700 0.233 0.000 1.085 11 T CA 0.043 62.226 62.100 0.138 0.000 1.109 11 T CB 0.314 69.238 68.868 0.094 0.000 0.921 11 T HN -0.016 nan 8.240 nan 0.000 0.488 12 L N 0.975 122.306 121.223 0.181 0.000 2.431 12 L HA 0.618 4.961 4.340 0.004 0.000 0.266 12 L C -0.872 176.105 176.870 0.178 0.000 0.978 12 L CA -0.953 53.996 54.840 0.182 0.000 0.822 12 L CB 2.728 44.846 42.059 0.098 0.000 1.310 12 L HN 0.148 nan 8.230 nan 0.000 0.409 13 M N 4.694 124.418 119.600 0.207 0.000 2.053 13 M HA 0.477 4.959 4.480 0.004 0.000 0.297 13 M C -2.655 173.717 176.300 0.120 0.000 0.921 13 M CA -1.533 53.877 55.300 0.183 0.000 0.918 13 M CB 2.067 34.847 32.600 0.300 0.000 1.499 13 M HN 0.139 nan 8.290 nan 0.000 0.422 14 P HA 0.072 nan 4.420 nan 0.000 0.265 14 P C -1.317 176.015 177.300 0.053 0.000 1.193 14 P CA 0.316 63.443 63.100 0.044 0.000 0.765 14 P CB 0.343 32.061 31.700 0.029 0.000 0.823 15 L N 3.130 124.377 121.223 0.040 0.000 2.337 15 L HA 0.301 4.643 4.340 0.004 0.000 0.269 15 L C 1.201 178.090 176.870 0.030 0.000 1.018 15 L CA -0.210 54.664 54.840 0.058 0.000 0.876 15 L CB 0.861 42.985 42.059 0.109 0.000 1.236 15 L HN 0.377 nan 8.230 nan 0.000 0.436 16 T N -3.440 111.123 114.554 0.015 0.000 3.069 16 T HA 0.182 4.534 4.350 0.004 0.000 0.252 16 T C 0.612 175.311 174.700 -0.002 0.000 1.053 16 T CA -0.376 61.723 62.100 -0.002 0.000 0.964 16 T CB 0.177 69.038 68.868 -0.011 0.000 1.005 16 T HN 0.239 nan 8.240 nan 0.000 0.532 17 E N 2.404 122.603 120.200 -0.002 0.000 2.392 17 E HA 0.323 4.675 4.350 0.004 0.000 0.264 17 E C -0.067 176.523 176.600 -0.017 0.000 1.024 17 E CA 0.044 56.434 56.400 -0.016 0.000 0.903 17 E CB 0.642 30.324 29.700 -0.031 0.000 0.963 17 E HN 0.300 nan 8.360 nan 0.000 0.432 18 R N 1.199 121.686 120.500 -0.022 0.000 2.628 18 R HA 0.487 4.830 4.340 0.004 0.000 0.288 18 R C -0.882 175.396 176.300 -0.036 0.000 0.980 18 R CA -0.943 55.145 56.100 -0.019 0.000 0.891 18 R CB 1.728 32.023 30.300 -0.008 0.000 1.188 18 R HN 0.188 nan 8.270 nan 0.000 0.450 19 V N 2.747 122.633 119.914 -0.047 0.000 2.495 19 V HA 0.258 4.381 4.120 0.004 0.000 0.298 19 V C 0.269 176.329 176.094 -0.057 0.000 1.031 19 V CA -1.006 61.260 62.300 -0.056 0.000 0.871 19 V CB 1.924 33.696 31.823 -0.085 0.000 0.988 19 V HN 0.556 nan 8.190 nan 0.000 0.432 20 N N 3.885 122.548 118.700 -0.061 0.000 2.508 20 N HA 0.046 4.788 4.740 0.004 0.000 0.253 20 N C 1.006 176.437 175.510 -0.130 0.000 1.145 20 N CA -0.027 52.967 53.050 -0.093 0.000 0.973 20 N CB 1.415 39.853 38.487 -0.081 0.000 1.305 20 N HN 0.622 nan 8.380 nan 0.000 0.506 21 V N 1.865 121.668 119.914 -0.186 0.000 2.759 21 V HA -0.182 3.941 4.120 0.004 0.000 0.256 21 V C 1.524 177.364 176.094 -0.423 0.000 1.080 21 V CA 1.312 63.478 62.300 -0.222 0.000 1.101 21 V CB -0.546 31.149 31.823 -0.213 0.000 0.698 21 V HN 0.388 nan 8.190 nan 0.000 0.477 22 Q N 1.456 120.915 119.800 -0.569 0.000 2.187 22 Q HA 0.310 4.652 4.340 0.004 0.000 0.199 22 Q C 2.147 178.030 176.000 -0.196 0.000 0.957 22 Q CA 1.853 57.326 55.803 -0.550 0.000 0.857 22 Q CB -0.404 28.040 28.738 -0.489 0.000 0.929 22 Q HN 0.755 nan 8.270 nan 0.000 0.453 23 A N -0.645 122.079 122.820 -0.159 0.000 2.324 23 A HA 0.159 4.481 4.320 0.004 0.000 0.220 23 A C -0.218 177.310 177.584 -0.093 0.000 1.209 23 A CA -0.051 51.912 52.037 -0.123 0.000 0.918 23 A CB 0.664 19.591 19.000 -0.123 0.000 0.959 23 A HN 0.056 nan 8.150 nan 0.000 0.507 24 D N 0.025 120.416 120.400 -0.016 0.000 2.819 24 D HA 0.373 5.015 4.640 0.004 0.000 0.232 24 D C -0.531 175.865 176.300 0.159 0.000 1.160 24 D CA -0.074 53.974 54.000 0.080 0.000 0.858 24 D CB 1.981 42.800 40.800 0.030 0.000 1.610 24 D HN 0.185 nan 8.370 nan 0.000 0.481 25 S N -0.182 115.660 115.700 0.237 0.000 2.576 25 S HA 0.547 5.020 4.470 0.004 0.000 0.276 25 S C 0.286 174.922 174.600 0.059 0.000 1.339 25 S CA -0.866 57.413 58.200 0.130 0.000 1.039 25 S CB 1.211 64.374 63.200 -0.061 0.000 0.902 25 S HN 0.509 nan 8.310 nan 0.000 0.516 26 A N 2.815 125.674 122.820 0.066 0.000 2.454 26 A HA 0.511 4.834 4.320 0.004 0.000 0.260 26 A C 0.405 177.971 177.584 -0.030 0.000 1.106 26 A CA -0.572 51.448 52.037 -0.028 0.000 0.780 26 A CB -0.072 18.841 19.000 -0.144 0.000 1.044 26 A HN 0.780 nan 8.150 nan 0.000 0.498 27 R N 1.711 122.181 120.500 -0.049 0.000 2.582 27 R HA 0.376 4.718 4.340 0.004 0.000 0.271 27 R C 1.119 177.389 176.300 -0.049 0.000 1.078 27 R CA -0.385 55.690 56.100 -0.042 0.000 1.127 27 R CB 0.108 30.386 30.300 -0.037 0.000 1.038 27 R HN 0.731 nan 8.270 nan 0.000 0.500 28 I N 1.097 121.649 120.570 -0.031 0.000 2.264 28 I HA -0.346 3.827 4.170 0.004 0.000 0.248 28 I C 1.047 177.144 176.117 -0.034 0.000 1.111 28 I CA 1.344 62.629 61.300 -0.026 0.000 1.382 28 I CB -0.144 37.849 38.000 -0.011 0.000 1.060 28 I HN 0.523 nan 8.210 nan 0.000 0.418 29 N N 0.500 119.183 118.700 -0.030 0.000 2.571 29 N HA -0.103 4.639 4.740 0.004 0.000 0.189 29 N C 1.404 176.891 175.510 -0.039 0.000 1.154 29 N CA 0.688 53.724 53.050 -0.024 0.000 0.907 29 N CB 0.017 38.496 38.487 -0.013 0.000 0.977 29 N HN 0.561 nan 8.380 nan 0.000 0.449 30 Q N -0.323 119.435 119.800 -0.069 0.000 2.384 30 Q HA 0.233 4.576 4.340 0.004 0.000 0.207 30 Q C 0.140 176.045 176.000 -0.158 0.000 0.904 30 Q CA 0.108 55.852 55.803 -0.099 0.000 0.933 30 Q CB 0.945 29.616 28.738 -0.111 0.000 1.077 30 Q HN 0.315 nan 8.270 nan 0.000 0.522 31 I N 1.445 121.916 120.570 -0.165 0.000 2.474 31 I HA 0.143 4.315 4.170 0.004 0.000 0.287 31 I C -0.213 175.833 176.117 -0.119 0.000 1.048 31 I CA -0.288 60.880 61.300 -0.221 0.000 1.383 31 I CB 0.937 38.826 38.000 -0.185 0.000 1.412 31 I HN -0.015 nan 8.210 nan 0.000 0.531 32 I N 5.697 126.186 120.570 -0.135 0.000 2.362 32 I HA 0.209 4.381 4.170 0.004 0.000 0.289 32 I C -0.236 175.947 176.117 0.110 0.000 0.994 32 I CA -0.272 61.004 61.300 -0.039 0.000 1.158 32 I CB 1.100 38.959 38.000 -0.235 0.000 1.315 32 I HN 0.617 nan 8.210 nan 0.000 0.451 33 D N 5.088 125.589 120.400 0.168 0.000 2.911 33 D HA -0.207 4.436 4.640 0.004 0.000 0.227 33 D C 1.198 177.574 176.300 0.127 0.000 1.164 33 D CA 1.613 55.741 54.000 0.212 0.000 0.782 33 D CB -1.115 39.921 40.800 0.393 0.000 1.094 33 D HN 1.131 nan 8.370 nan 0.000 0.425 34 G N -0.933 107.907 108.800 0.066 0.000 2.189 34 G HA2 -0.419 3.543 3.960 0.004 0.000 0.267 34 G HA3 -0.419 3.543 3.960 0.004 0.000 0.267 34 G C 1.101 176.001 174.900 0.001 0.000 0.975 34 G CA 1.037 46.158 45.100 0.034 0.000 0.644 34 G HN 1.246 nan 8.290 nan 0.000 0.537 35 C N -4.357 114.915 119.300 -0.048 0.000 4.095 35 C HA 0.658 5.120 4.460 0.004 0.000 0.327 35 C C 0.454 175.273 174.990 -0.286 0.000 1.811 35 C CA -0.828 58.050 59.018 -0.233 0.000 1.785 35 C CB -0.758 26.755 27.740 -0.379 0.000 3.120 35 C HN 0.511 nan 8.230 nan 0.000 0.621 36 W N 1.310 122.548 121.300 -0.103 0.000 2.864 36 W HA 0.708 5.371 4.660 0.005 0.000 0.343 36 W C -0.300 175.861 176.519 -0.596 0.000 1.109 36 W CA -0.825 56.339 57.345 -0.303 0.000 1.192 36 W CB 1.826 30.836 29.460 -0.750 0.000 1.426 36 W HN 0.169 nan 8.180 nan 0.000 0.529 37 V N -0.281 119.477 119.914 -0.260 0.000 3.001 37 V HA 0.961 5.083 4.120 0.004 0.000 0.314 37 V C -0.451 175.561 176.094 -0.136 0.000 1.099 37 V CA -1.397 60.692 62.300 -0.353 0.000 0.989 37 V CB 1.082 32.633 31.823 -0.454 0.000 1.040 37 V HN 0.725 nan 8.190 nan 0.000 0.434 38 A N 2.145 124.924 122.820 -0.068 0.000 2.312 38 A HA 0.948 5.271 4.320 0.004 0.000 0.328 38 A C -0.178 177.459 177.584 0.088 0.000 1.158 38 A CA -0.117 52.010 52.037 0.150 0.000 0.821 38 A CB 1.413 20.540 19.000 0.212 0.000 1.170 38 A HN 2.302 nan 8.150 nan 0.000 0.490 39 V N -0.654 119.333 119.914 0.120 0.000 2.962 39 V HA 1.010 5.132 4.120 0.004 0.000 0.313 39 V C 0.300 176.426 176.094 0.055 0.000 1.099 39 V CA 0.183 62.514 62.300 0.052 0.000 0.971 39 V CB 0.884 32.720 31.823 0.023 0.000 1.028 39 V HN 2.768 nan 8.190 nan 0.000 0.430 40 G N 1.300 110.115 108.800 0.026 0.000 2.447 40 G HA2 0.111 4.073 3.960 0.004 0.000 0.220 40 G HA3 0.111 4.073 3.960 0.004 0.000 0.220 40 G C -0.068 174.849 174.900 0.029 0.000 1.261 40 G CA -0.026 45.095 45.100 0.035 0.000 1.000 40 G HN 1.841 nan 8.290 nan 0.000 0.515 41 T N 0.453 115.026 114.554 0.031 0.000 2.932 41 T HA 0.371 4.723 4.350 0.004 0.000 0.312 41 T C 1.535 176.223 174.700 -0.020 0.000 1.071 41 T CA 0.954 63.057 62.100 0.006 0.000 1.128 41 T CB 0.157 69.028 68.868 0.005 0.000 0.984 41 T HN 1.349 nan 8.240 nan 0.000 0.549 42 N N 2.717 121.396 118.700 -0.035 0.000 2.238 42 N HA 0.090 4.833 4.740 0.004 0.000 0.222 42 N C -0.150 175.307 175.510 -0.089 0.000 1.133 42 N CA -0.355 52.667 53.050 -0.047 0.000 0.854 42 N CB -0.108 38.364 38.487 -0.025 0.000 1.041 42 N HN 0.535 nan 8.380 nan 0.000 0.510 43 K N 1.124 121.434 120.400 -0.150 0.000 2.527 43 K HA 0.026 4.349 4.320 0.004 0.000 0.278 43 K C -1.455 174.963 176.600 -0.303 0.000 0.981 43 K CA -0.991 55.143 56.287 -0.255 0.000 1.009 43 K CB 0.640 32.882 32.500 -0.431 0.000 0.895 43 K HN -0.013 nan 8.250 nan 0.000 0.493 44 P HA -0.161 nan 4.420 nan 0.000 0.218 44 P C 0.397 177.643 177.300 -0.090 0.000 1.149 44 P CA 1.383 64.429 63.100 -0.091 0.000 0.817 44 P CB 0.020 31.720 31.700 0.001 0.000 0.785 45 H N -2.343 116.723 119.070 -0.006 0.000 2.551 45 H HA 0.389 4.946 4.556 0.001 0.000 0.266 45 H C 1.655 176.961 175.328 -0.036 0.000 0.977 45 H CA 0.587 56.624 56.048 -0.018 0.000 1.163 45 H CB -0.894 28.861 29.762 -0.013 0.000 1.381 45 H HN -0.014 nan 8.280 nan 0.000 0.581 46 A N 1.448 124.103 122.820 -0.276 0.000 1.898 46 A HA 0.140 4.462 4.320 0.004 0.000 0.216 46 A C 0.881 178.396 177.584 -0.115 0.000 1.181 46 A CA 0.972 52.932 52.037 -0.130 0.000 0.620 46 A CB -0.058 18.856 19.000 -0.144 0.000 0.819 46 A HN 0.404 nan 8.150 nan 0.000 0.442 47 I N -0.801 119.659 120.570 -0.183 0.000 2.534 47 I HA 0.351 4.524 4.170 0.004 0.000 0.288 47 I C -1.266 174.723 176.117 -0.213 0.000 1.077 47 I CA -0.427 60.644 61.300 -0.383 0.000 1.051 47 I CB 2.064 39.815 38.000 -0.414 0.000 1.234 47 I HN 0.232 nan 8.210 nan 0.000 0.425 48 Q N 4.493 124.159 119.800 -0.222 0.000 2.345 48 Q HA 0.482 4.824 4.340 0.004 0.000 0.275 48 Q C -0.939 175.061 176.000 -0.001 0.000 1.063 48 Q CA -1.001 54.773 55.803 -0.050 0.000 0.819 48 Q CB 3.579 32.312 28.738 -0.008 0.000 1.356 48 Q HN 0.494 nan 8.270 nan 0.000 0.418 49 R N 1.536 122.090 120.500 0.091 0.000 2.389 49 R HA 0.090 4.433 4.340 0.004 0.000 0.295 49 R C -0.932 175.325 176.300 -0.072 0.000 1.075 49 R CA 0.036 56.152 56.100 0.026 0.000 1.005 49 R CB 0.584 30.913 30.300 0.048 0.000 0.987 49 R HN 0.513 nan 8.270 nan 0.000 0.452 50 D N 4.571 124.854 120.400 -0.195 0.000 2.414 50 D HA 0.094 4.736 4.640 0.004 0.000 0.232 50 D C -0.285 175.893 176.300 -0.203 0.000 1.070 50 D CA -0.445 53.499 54.000 -0.094 0.000 0.839 50 D CB 0.593 41.363 40.800 -0.051 0.000 1.079 50 D HN 0.490 nan 8.370 nan 0.000 0.521 51 F N 1.645 121.609 119.950 0.022 0.000 2.797 51 F HA 0.076 4.605 4.527 0.004 0.000 0.302 51 F C 2.134 177.948 175.800 0.022 0.000 1.130 51 F CA 0.223 58.237 58.000 0.024 0.000 1.387 51 F CB 0.582 39.597 39.000 0.025 0.000 1.107 51 F HN 0.293 nan 8.300 nan 0.000 0.577 52 T N -1.673 112.962 114.554 0.134 0.000 3.045 52 T HA -0.020 4.332 4.350 0.004 0.000 0.239 52 T C 0.892 175.626 174.700 0.057 0.000 1.008 52 T CA 0.339 62.493 62.100 0.090 0.000 1.143 52 T CB -0.112 68.796 68.868 0.066 0.000 0.894 52 T HN -0.101 nan 8.240 nan 0.000 0.451 53 N N 2.534 121.251 118.700 0.027 0.000 2.719 53 N HA 0.233 4.976 4.740 0.004 0.000 0.243 53 N C -0.871 174.723 175.510 0.140 0.000 1.104 53 N CA -0.120 52.953 53.050 0.038 0.000 0.981 53 N CB -0.516 37.895 38.487 -0.125 0.000 1.290 53 N HN 0.338 nan 8.380 nan 0.000 0.513 54 L N 1.997 123.293 121.223 0.121 0.000 2.395 54 L HA 0.396 4.738 4.340 0.004 0.000 0.269 54 L C -0.050 176.848 176.870 0.045 0.000 1.133 54 L CA -0.660 54.215 54.840 0.057 0.000 0.812 54 L CB 0.564 42.633 42.059 0.018 0.000 1.125 54 L HN 0.313 nan 8.230 nan 0.000 0.452 55 F N 0.977 120.765 119.950 -0.270 0.000 2.477 55 F HA 0.373 4.903 4.527 0.004 0.000 0.335 55 F C 0.574 176.194 175.800 -0.300 0.000 1.130 55 F CA 0.049 57.730 58.000 -0.532 0.000 0.948 55 F CB 1.184 39.586 39.000 -0.997 0.000 1.154 55 F HN 0.783 nan 8.300 nan 0.000 0.439 56 D N 2.681 122.522 120.400 -0.932 0.000 2.708 56 D HA -0.022 4.620 4.640 0.004 0.000 0.236 56 D C 1.365 177.516 176.300 -0.249 0.000 1.146 56 D CA 1.220 54.873 54.000 -0.578 0.000 0.662 56 D CB -2.162 38.334 40.800 -0.508 0.000 1.059 56 D HN 2.295 nan 8.370 nan 0.000 0.428 57 G N -1.566 107.119 108.800 -0.192 0.000 2.166 57 G HA2 -0.239 3.723 3.960 0.004 0.000 0.260 57 G HA3 -0.239 3.723 3.960 0.004 0.000 0.260 57 G C 0.362 175.238 174.900 -0.040 0.000 0.986 57 G CA 1.330 46.380 45.100 -0.083 0.000 0.683 57 G HN 1.191 nan 8.290 nan 0.000 0.527 58 K N 0.119 120.489 120.400 -0.050 0.000 2.340 58 K HA 0.528 4.850 4.320 0.004 0.000 0.244 58 K C -2.707 173.836 176.600 -0.095 0.000 0.973 58 K CA -2.459 53.808 56.287 -0.032 0.000 0.828 58 K CB 2.125 34.627 32.500 0.002 0.000 1.226 58 K HN -0.136 nan 8.250 nan 0.000 0.437 59 P HA -0.081 nan 4.420 nan 0.000 0.264 59 P C -0.593 176.479 177.300 -0.379 0.000 1.183 59 P CA 0.177 63.037 63.100 -0.401 0.000 0.763 59 P CB 0.608 31.837 31.700 -0.786 0.000 0.807 60 S N 2.391 117.911 115.700 -0.299 0.000 2.719 60 S HA 0.567 5.040 4.470 0.004 0.000 0.285 60 S C -0.918 173.431 174.600 -0.419 0.000 1.137 60 S CA -0.443 57.568 58.200 -0.315 0.000 1.012 60 S CB 0.417 63.691 63.200 0.123 0.000 1.134 60 S HN 0.255 nan 8.310 nan 0.000 0.544 61 Y N 0.001 120.345 120.300 0.073 0.000 2.341 61 Y HA 0.566 5.118 4.550 0.003 0.000 0.338 61 Y C 0.451 176.266 175.900 -0.143 0.000 0.965 61 Y CA -0.859 57.168 58.100 -0.123 0.000 1.108 61 Y CB 1.200 39.524 38.460 -0.226 0.000 1.180 61 Y HN 0.651 nan 8.280 nan 0.000 0.458 62 R N 3.761 124.192 120.500 -0.114 0.000 2.255 62 R HA 0.545 4.888 4.340 0.004 0.000 0.326 62 R C -1.795 174.337 176.300 -0.281 0.000 0.986 62 R CA -0.415 55.639 56.100 -0.077 0.000 0.847 62 R CB 0.442 30.714 30.300 -0.046 0.000 1.111 62 R HN 0.585 nan 8.270 nan 0.000 0.452 63 F N 2.267 122.164 119.950 -0.088 0.000 2.443 63 F HA 0.353 4.883 4.527 0.005 0.000 0.335 63 F C 0.180 175.878 175.800 -0.171 0.000 1.104 63 F CA -0.468 57.444 58.000 -0.147 0.000 1.013 63 F CB 1.913 40.799 39.000 -0.189 0.000 1.136 63 F HN 0.469 nan 8.300 nan 0.000 0.470 64 E N 4.378 124.614 120.200 0.060 0.000 2.287 64 E HA 0.457 4.809 4.350 0.004 0.000 0.274 64 E C -2.017 174.653 176.600 0.117 0.000 0.896 64 E CA -0.538 55.890 56.400 0.046 0.000 0.788 64 E CB 1.446 31.193 29.700 0.079 0.000 1.244 64 E HN 0.638 nan 8.360 nan 0.000 0.408 65 L N 4.731 125.987 121.223 0.055 0.000 2.319 65 L HA 0.484 4.827 4.340 0.004 0.000 0.281 65 L C 0.135 177.037 176.870 0.053 0.000 1.005 65 L CA -0.834 54.062 54.840 0.093 0.000 0.828 65 L CB 1.487 43.586 42.059 0.067 0.000 1.227 65 L HN 0.453 nan 8.230 nan 0.000 0.415 66 K N 0.944 121.385 120.400 0.068 0.000 2.132 66 K HA 0.211 4.534 4.320 0.004 0.000 0.240 66 K C 1.084 177.694 176.600 0.017 0.000 1.036 66 K CA -0.456 55.827 56.287 -0.006 0.000 0.888 66 K CB 0.727 33.182 32.500 -0.075 0.000 1.071 66 K HN 0.465 nan 8.250 nan 0.000 0.502 67 T N 1.620 116.173 114.554 -0.002 0.000 2.699 67 T HA -0.166 4.186 4.350 0.004 0.000 0.268 67 T C 1.399 176.111 174.700 0.021 0.000 1.036 67 T CA 1.781 63.884 62.100 0.006 0.000 1.147 67 T CB -0.169 68.697 68.868 -0.004 0.000 0.862 67 T HN 0.693 nan 8.240 nan 0.000 0.446 68 E N 1.102 121.318 120.200 0.027 0.000 2.502 68 E HA -0.060 4.293 4.350 0.004 0.000 0.194 68 E C 0.336 176.968 176.600 0.053 0.000 1.062 68 E CA 0.488 56.910 56.400 0.035 0.000 0.867 68 E CB -0.105 29.615 29.700 0.033 0.000 0.888 68 E HN 0.351 nan 8.360 nan 0.000 0.510 69 D N 1.259 121.700 120.400 0.067 0.000 2.328 69 D HA 0.039 4.681 4.640 0.004 0.000 0.226 69 D C -0.380 175.961 176.300 0.069 0.000 1.066 69 D CA -0.002 54.048 54.000 0.083 0.000 0.861 69 D CB -0.216 40.660 40.800 0.125 0.000 0.912 69 D HN 0.045 nan 8.370 nan 0.000 0.521 70 N N 0.335 119.070 118.700 0.059 0.000 2.431 70 N HA 0.012 4.754 4.740 0.004 0.000 0.265 70 N C 1.128 176.673 175.510 0.057 0.000 1.184 70 N CA 0.332 53.418 53.050 0.061 0.000 0.943 70 N CB 0.989 39.507 38.487 0.052 0.000 1.080 70 N HN 0.038 nan 8.380 nan 0.000 0.477 71 T N -1.023 113.570 114.554 0.064 0.000 3.040 71 T HA 0.313 4.666 4.350 0.004 0.000 0.266 71 T C 0.466 175.201 174.700 0.059 0.000 1.005 71 T CA -0.083 62.050 62.100 0.054 0.000 0.906 71 T CB -0.041 68.854 68.868 0.046 0.000 1.082 71 T HN 0.172 nan 8.240 nan 0.000 0.531 72 L N 1.108 122.377 121.223 0.076 0.000 2.333 72 L HA 0.596 4.938 4.340 0.004 0.000 0.269 72 L C -0.109 176.809 176.870 0.080 0.000 1.010 72 L CA -1.219 53.671 54.840 0.084 0.000 0.818 72 L CB 1.977 44.108 42.059 0.121 0.000 1.306 72 L HN 0.063 nan 8.230 nan 0.000 0.430 73 E N 0.725 120.970 120.200 0.074 0.000 2.338 73 E HA 0.285 4.638 4.350 0.004 0.000 0.272 73 E C 0.053 176.707 176.600 0.089 0.000 1.029 73 E CA -0.245 56.194 56.400 0.066 0.000 0.872 73 E CB 1.387 31.117 29.700 0.050 0.000 1.015 73 E HN 0.757 nan 8.360 nan 0.000 0.417 74 G N 1.137 109.988 108.800 0.084 0.000 2.543 74 G HA2 -0.055 3.908 3.960 0.004 0.000 0.290 74 G HA3 -0.055 3.908 3.960 0.004 0.000 0.290 74 G C 0.158 175.139 174.900 0.135 0.000 1.310 74 G CA -0.210 44.961 45.100 0.118 0.000 1.025 74 G HN 0.671 nan 8.290 nan 0.000 0.502 75 Y N 0.351 120.687 120.300 0.060 0.000 2.200 75 Y HA 0.253 4.805 4.550 0.004 0.000 0.290 75 Y C 1.769 177.699 175.900 0.051 0.000 1.137 75 Y CA 1.143 59.280 58.100 0.061 0.000 1.163 75 Y CB -0.265 38.236 38.460 0.069 0.000 0.988 75 Y HN 0.497 nan 8.280 nan 0.000 0.518 76 A N 0.561 123.411 122.820 0.049 0.000 2.293 76 A HA 0.399 4.722 4.320 0.004 0.000 0.302 76 A C -0.132 177.434 177.584 -0.031 0.000 1.119 76 A CA -0.670 51.349 52.037 -0.029 0.000 0.823 76 A CB 0.418 19.468 19.000 0.082 0.000 1.097 76 A HN 0.077 nan 8.150 nan 0.000 0.491 77 K N 0.316 120.688 120.400 -0.047 0.000 2.447 77 K HA 0.402 4.725 4.320 0.004 0.000 0.281 77 K C 1.350 177.950 176.600 -0.001 0.000 1.031 77 K CA 1.090 57.362 56.287 -0.025 0.000 1.019 77 K CB 0.270 32.755 32.500 -0.026 0.000 0.918 77 K HN 2.297 nan 8.250 nan 0.000 0.476 78 G N 2.119 110.923 108.800 0.006 0.000 2.175 78 G HA2 -0.229 3.734 3.960 0.004 0.000 0.244 78 G HA3 -0.229 3.734 3.960 0.004 0.000 0.244 78 G C -0.087 174.827 174.900 0.023 0.000 0.982 78 G CA 0.258 45.366 45.100 0.014 0.000 0.641 78 G HN 0.624 nan 8.290 nan 0.000 0.527 79 E N 0.911 121.130 120.200 0.031 0.000 2.204 79 E HA 0.603 4.956 4.350 0.004 0.000 0.276 79 E C 0.342 176.970 176.600 0.047 0.000 0.974 79 E CA 0.109 56.535 56.400 0.043 0.000 0.815 79 E CB 1.489 31.228 29.700 0.065 0.000 1.119 79 E HN 0.405 nan 8.360 nan 0.000 0.393 80 T N -0.386 114.195 114.554 0.045 0.000 2.901 80 T HA 0.659 5.011 4.350 0.004 0.000 0.293 80 T C -0.682 174.048 174.700 0.051 0.000 1.084 80 T CA -1.091 61.039 62.100 0.051 0.000 1.008 80 T CB 1.923 70.817 68.868 0.044 0.000 1.170 80 T HN 0.526 nan 8.240 nan 0.000 0.509 81 K N -0.369 120.072 120.400 0.068 0.000 2.495 81 K HA 0.815 5.137 4.320 0.004 0.000 0.268 81 K C -0.708 175.952 176.600 0.101 0.000 1.008 81 K CA -1.338 54.987 56.287 0.063 0.000 0.882 81 K CB 1.859 34.390 32.500 0.052 0.000 1.443 81 K HN 0.940 nan 8.250 nan 0.000 0.447 82 G N 0.460 109.329 108.800 0.116 0.000 2.571 82 G HA2 0.612 4.575 3.960 0.004 0.000 0.304 82 G HA3 0.612 4.575 3.960 0.004 0.000 0.304 82 G C -1.643 173.396 174.900 0.231 0.000 1.314 82 G CA -0.876 44.309 45.100 0.143 0.000 0.975 82 G HN 0.541 nan 8.290 nan 0.000 0.485 83 R N 0.358 120.968 120.500 0.185 0.000 2.522 83 R HA 0.631 4.973 4.340 0.004 0.000 0.283 83 R C -1.555 174.818 176.300 0.121 0.000 1.074 83 R CA -0.647 55.563 56.100 0.183 0.000 0.925 83 R CB 1.860 32.234 30.300 0.122 0.000 1.205 83 R HN 0.864 nan 8.270 nan 0.000 0.436 84 A N 4.298 127.198 122.820 0.133 0.000 2.569 84 A HA 0.458 4.781 4.320 0.004 0.000 0.282 84 A C -1.236 176.468 177.584 0.200 0.000 1.165 84 A CA -0.604 51.534 52.037 0.169 0.000 0.747 84 A CB 1.120 20.238 19.000 0.196 0.000 1.215 84 A HN 0.795 nan 8.150 nan 0.000 0.431 85 E N 1.008 121.311 120.200 0.172 0.000 2.416 85 E HA 0.619 4.971 4.350 0.004 0.000 0.273 85 E C -1.506 175.275 176.600 0.302 0.000 0.935 85 E CA -0.781 55.675 56.400 0.093 0.000 0.784 85 E CB 1.912 31.598 29.700 -0.025 0.000 1.301 85 E HN 0.457 nan 8.360 nan 0.000 0.454 86 F N 1.013 120.968 119.950 0.007 0.000 2.421 86 F HA 0.360 4.889 4.527 0.003 0.000 0.337 86 F C 0.557 176.355 175.800 -0.003 0.000 1.105 86 F CA -1.058 56.877 58.000 -0.109 0.000 1.049 86 F CB 1.814 40.401 39.000 -0.687 0.000 1.139 86 F HN 0.174 nan 8.300 nan 0.000 0.479 87 S N 2.911 118.851 115.700 0.400 0.000 2.451 87 S HA 0.252 4.725 4.470 0.004 0.000 0.301 87 S C 0.301 175.308 174.600 0.677 0.000 1.116 87 S CA -0.311 58.175 58.200 0.478 0.000 1.093 87 S CB 0.437 63.865 63.200 0.379 0.000 1.017 87 S HN 0.529 nan 8.310 nan 0.000 0.482 88 Y N 3.416 123.991 120.300 0.458 0.000 2.546 88 Y HA 0.280 4.833 4.550 0.004 0.000 0.287 88 Y C 0.797 176.738 175.900 0.068 0.000 1.158 88 Y CA -0.145 58.023 58.100 0.112 0.000 1.307 88 Y CB 0.099 38.493 38.460 -0.109 0.000 1.036 88 Y HN 0.699 nan 8.280 nan 0.000 0.532 89 C N 2.217 121.638 119.300 0.201 0.000 2.345 89 C HA 0.649 5.112 4.460 0.004 0.000 0.323 89 C C -1.323 173.681 174.990 0.023 0.000 1.276 89 C CA -0.507 58.456 59.018 -0.091 0.000 1.543 89 C CB -1.207 26.421 27.740 -0.187 0.000 2.211 89 C HN 0.405 nan 8.230 nan 0.000 0.493 90 Y N 2.911 123.179 120.300 -0.053 0.000 2.702 90 Y HA 0.735 5.289 4.550 0.006 0.000 0.336 90 Y C -0.614 175.294 175.900 0.013 0.000 1.203 90 Y CA -0.708 57.396 58.100 0.007 0.000 1.072 90 Y CB 0.357 38.804 38.460 -0.022 0.000 1.327 90 Y HN 0.830 nan 8.280 nan 0.000 0.456 91 A N 1.036 124.002 122.820 0.243 0.000 2.311 91 A HA 0.896 5.218 4.320 0.004 0.000 0.334 91 A C -0.103 177.644 177.584 0.271 0.000 1.139 91 A CA -0.105 52.048 52.037 0.193 0.000 0.830 91 A CB 1.035 20.221 19.000 0.310 0.000 1.234 91 A HN 1.255 nan 8.150 nan 0.000 0.483 92 T N -2.270 112.393 114.554 0.181 0.000 2.905 92 T HA 0.486 4.839 4.350 0.004 0.000 0.283 92 T C 1.266 176.039 174.700 0.120 0.000 1.031 92 T CA 0.224 62.407 62.100 0.138 0.000 1.002 92 T CB 0.938 69.867 68.868 0.103 0.000 1.200 92 T HN 1.295 nan 8.240 nan 0.000 0.560 93 S N -0.347 115.367 115.700 0.023 0.000 2.399 93 S HA -0.183 4.290 4.470 0.004 0.000 0.231 93 S C 1.531 176.163 174.600 0.052 0.000 1.022 93 S CA 1.686 59.879 58.200 -0.011 0.000 0.983 93 S CB -1.008 62.137 63.200 -0.092 0.000 0.803 93 S HN 0.834 nan 8.310 nan 0.000 0.480 94 D N 1.850 122.264 120.400 0.023 0.000 2.182 94 D HA -0.126 4.516 4.640 0.004 0.000 0.201 94 D C 1.253 177.535 176.300 -0.029 0.000 0.986 94 D CA 1.366 55.366 54.000 -0.001 0.000 0.847 94 D CB -0.356 40.437 40.800 -0.012 0.000 0.942 94 D HN 0.370 nan 8.370 nan 0.000 0.467 95 D N -1.085 119.279 120.400 -0.061 0.000 2.350 95 D HA -0.101 4.541 4.640 0.004 0.000 0.216 95 D C 0.620 176.632 176.300 -0.479 0.000 0.968 95 D CA 0.547 54.395 54.000 -0.252 0.000 0.894 95 D CB 0.004 40.615 40.800 -0.314 0.000 0.909 95 D HN 0.394 nan 8.370 nan 0.000 0.520 96 F N -0.052 119.860 119.950 -0.063 0.000 2.688 96 F HA 0.214 4.744 4.527 0.004 0.000 0.310 96 F C 1.532 177.301 175.800 -0.052 0.000 1.098 96 F CA -0.411 57.549 58.000 -0.067 0.000 1.228 96 F CB -0.065 38.855 39.000 -0.132 0.000 1.042 96 F HN -0.277 nan 8.300 nan 0.000 0.557 97 R N 0.819 121.354 120.500 0.059 0.000 2.538 97 R HA 0.415 4.757 4.340 0.004 0.000 0.282 97 R C 1.500 177.819 176.300 0.031 0.000 1.009 97 R CA 0.411 56.532 56.100 0.034 0.000 1.063 97 R CB -1.305 28.998 30.300 0.005 0.000 0.945 97 R HN 0.845 nan 8.270 nan 0.000 0.414 98 G N 0.682 109.500 108.800 0.031 0.000 2.189 98 G HA2 -0.246 3.717 3.960 0.004 0.000 0.267 98 G HA3 -0.246 3.717 3.960 0.004 0.000 0.267 98 G C 0.443 175.367 174.900 0.040 0.000 0.975 98 G CA 0.629 45.745 45.100 0.027 0.000 0.644 98 G HN 0.710 nan 8.290 nan 0.000 0.537 99 L N 0.894 122.156 121.223 0.065 0.000 2.439 99 L HA 0.414 4.756 4.340 0.004 0.000 0.261 99 L C -1.390 175.524 176.870 0.073 0.000 1.153 99 L CA -1.999 52.890 54.840 0.080 0.000 0.808 99 L CB 0.140 42.279 42.059 0.134 0.000 1.126 99 L HN -0.092 nan 8.230 nan 0.000 0.460 100 P HA 0.006 nan 4.420 nan 0.000 0.266 100 P C 0.172 177.505 177.300 0.056 0.000 1.195 100 P CA -0.030 63.099 63.100 0.049 0.000 0.768 100 P CB 0.770 32.496 31.700 0.044 0.000 0.838 101 A N 3.459 126.302 122.820 0.038 0.000 1.986 101 A HA -0.238 4.084 4.320 0.004 0.000 0.220 101 A C 1.778 179.379 177.584 0.029 0.000 1.171 101 A CA 2.086 54.144 52.037 0.035 0.000 0.640 101 A CB -1.070 17.942 19.000 0.021 0.000 0.811 101 A HN 0.704 nan 8.150 nan 0.000 0.451 102 D N -0.069 120.344 120.400 0.020 0.000 2.310 102 D HA -0.076 4.566 4.640 0.004 0.000 0.212 102 D C 1.655 177.958 176.300 0.005 0.000 0.965 102 D CA 1.288 55.289 54.000 0.002 0.000 0.879 102 D CB -0.694 40.108 40.800 0.004 0.000 0.921 102 D HN 0.259 nan 8.370 nan 0.000 0.510 103 V N 0.330 120.274 119.914 0.050 0.000 2.261 103 V HA -0.264 3.859 4.120 0.004 0.000 0.246 103 V C 2.383 178.489 176.094 0.020 0.000 1.047 103 V CA 1.705 64.058 62.300 0.088 0.000 1.015 103 V CB -1.038 30.895 31.823 0.183 0.000 0.642 103 V HN 0.158 nan 8.190 nan 0.000 0.446 104 Y N 1.033 121.187 120.300 -0.242 0.000 2.128 104 Y HA -0.251 4.301 4.550 0.004 0.000 0.284 104 Y C 2.709 178.391 175.900 -0.363 0.000 1.154 104 Y CA 1.793 59.499 58.100 -0.656 0.000 1.149 104 Y CB -0.395 37.518 38.460 -0.912 0.000 0.976 104 Y HN 0.232 nan 8.280 nan 0.000 0.505 105 Q N 0.652 120.260 119.800 -0.320 0.000 2.096 105 Q HA -0.196 4.146 4.340 0.004 0.000 0.204 105 Q C 2.131 177.960 176.000 -0.285 0.000 0.982 105 Q CA 1.971 57.566 55.803 -0.346 0.000 0.850 105 Q CB -0.355 28.290 28.738 -0.154 0.000 0.901 105 Q HN 0.559 nan 8.270 nan 0.000 0.422 106 K N 0.167 120.463 120.400 -0.173 0.000 2.155 106 K HA 0.038 4.361 4.320 0.004 0.000 0.203 106 K C 2.030 178.555 176.600 -0.126 0.000 1.052 106 K CA 0.806 57.030 56.287 -0.106 0.000 0.948 106 K CB -0.040 32.438 32.500 -0.037 0.000 0.728 106 K HN 0.106 nan 8.250 nan 0.000 0.448 107 A N 1.644 124.367 122.820 -0.161 0.000 1.972 107 A HA -0.204 4.119 4.320 0.004 0.000 0.219 107 A C 1.993 179.463 177.584 -0.189 0.000 1.169 107 A CA 1.195 53.170 52.037 -0.103 0.000 0.635 107 A CB -0.313 18.667 19.000 -0.033 0.000 0.810 107 A HN 0.295 nan 8.150 nan 0.000 0.446 108 Q N -0.617 118.961 119.800 -0.370 0.000 2.079 108 Q HA -0.086 4.257 4.340 0.004 0.000 0.200 108 Q C 1.960 177.848 176.000 -0.187 0.000 0.974 108 Q CA 1.478 57.085 55.803 -0.327 0.000 0.840 108 Q CB -0.278 28.191 28.738 -0.448 0.000 0.898 108 Q HN 0.747 nan 8.270 nan 0.000 0.430 109 I N 0.661 121.142 120.570 -0.149 0.000 2.353 109 I HA -0.187 3.985 4.170 0.004 0.000 0.248 109 I C 2.333 178.434 176.117 -0.028 0.000 1.119 109 I CA 1.418 62.690 61.300 -0.045 0.000 1.417 109 I CB -0.238 37.766 38.000 0.005 0.000 1.078 109 I HN 0.269 nan 8.210 nan 0.000 0.421 110 T N -2.341 112.124 114.554 -0.148 0.000 3.148 110 T HA 0.043 4.395 4.350 0.004 0.000 0.253 110 T C 0.798 175.298 174.700 -0.333 0.000 1.134 110 T CA -0.175 61.671 62.100 -0.424 0.000 1.051 110 T CB -0.284 68.330 68.868 -0.424 0.000 0.959 110 T HN 0.269 nan 8.240 nan 0.000 0.525 111 K N 1.339 121.634 120.400 -0.176 0.000 3.148 111 K HA -0.142 4.181 4.320 0.004 0.000 0.267 111 K C 0.256 176.869 176.600 0.021 0.000 0.996 111 K CA 0.932 57.153 56.287 -0.110 0.000 0.737 111 K CB -2.460 29.955 32.500 -0.141 0.000 1.308 111 K HN 0.754 nan 8.250 nan 0.000 0.470 112 T N -4.138 110.479 114.554 0.105 0.000 3.296 112 T HA 0.252 4.605 4.350 0.004 0.000 0.285 112 T C 1.318 176.363 174.700 0.576 0.000 1.014 112 T CA -0.124 62.209 62.100 0.387 0.000 0.920 112 T CB 0.617 69.510 68.868 0.042 0.000 1.143 112 T HN 0.005 nan 8.240 nan 0.000 0.522 113 V N 1.715 121.867 119.914 0.398 0.000 2.261 113 V HA -0.178 3.945 4.120 0.004 0.000 0.246 113 V C 2.356 178.805 176.094 0.593 0.000 1.047 113 V CA 2.189 64.777 62.300 0.480 0.000 1.015 113 V CB -0.988 31.003 31.823 0.280 0.000 0.642 113 V HN 0.874 nan 8.190 nan 0.000 0.446 114 Y N -0.511 119.873 120.300 0.141 0.000 2.483 114 Y HA -0.214 4.339 4.550 0.005 0.000 0.291 114 Y C 2.317 178.153 175.900 -0.105 0.000 1.143 114 Y CA 1.214 59.297 58.100 -0.028 0.000 1.289 114 Y CB -0.964 37.370 38.460 -0.210 0.000 0.983 114 Y HN 0.353 nan 8.280 nan 0.000 0.556 115 H N -0.355 118.749 119.070 0.058 0.000 2.518 115 H HA -0.066 4.492 4.556 0.004 0.000 0.289 115 H C 0.859 176.035 175.328 -0.253 0.000 1.051 115 H CA 1.725 57.641 56.048 -0.220 0.000 1.280 115 H CB -0.144 29.493 29.762 -0.209 0.000 1.380 115 H HN 0.577 nan 8.280 nan 0.000 0.566 116 H N -1.142 117.932 119.070 0.007 0.000 2.539 116 H HA 0.247 4.805 4.556 0.004 0.000 0.269 116 H C 1.278 176.470 175.328 -0.226 0.000 0.980 116 H CA 0.381 56.323 56.048 -0.178 0.000 1.152 116 H CB 0.605 30.105 29.762 -0.438 0.000 1.407 116 H HN 0.303 nan 8.280 nan 0.000 0.564 117 G N -0.110 108.642 108.800 -0.080 0.000 2.820 117 G HA2 0.418 4.381 3.960 0.004 0.000 0.291 117 G HA3 0.418 4.381 3.960 0.004 0.000 0.291 117 G C -0.574 174.185 174.900 -0.236 0.000 1.323 117 G CA -1.058 43.944 45.100 -0.163 0.000 1.055 117 G HN 0.225 nan 8.290 nan 0.000 0.520 118 K N -2.070 118.135 120.400 -0.324 0.000 2.120 118 K HA 0.598 4.920 4.320 0.004 0.000 0.245 118 K C 0.833 177.242 176.600 -0.319 0.000 1.024 118 K CA 0.381 56.483 56.287 -0.309 0.000 0.906 118 K CB 1.020 33.303 32.500 -0.362 0.000 1.051 118 K HN 1.677 nan 8.250 nan 0.000 0.491 119 G N -1.488 107.215 108.800 -0.162 0.000 2.159 119 G HA2 -0.055 3.907 3.960 0.004 0.000 0.227 119 G HA3 -0.055 3.907 3.960 0.004 0.000 0.227 119 G C -0.029 174.971 174.900 0.167 0.000 0.986 119 G CA -0.113 44.999 45.100 0.020 0.000 0.651 119 G HN 0.964 nan 8.290 nan 0.000 0.523 120 A N -0.743 122.110 122.820 0.054 0.000 2.337 120 A HA 0.861 5.183 4.320 0.004 0.000 0.331 120 A C 0.604 178.258 177.584 0.118 0.000 1.137 120 A CA 0.035 52.121 52.037 0.081 0.000 0.807 120 A CB 1.216 20.151 19.000 -0.108 0.000 1.250 120 A HN 1.932 nan 8.150 nan 0.000 0.468 121 C N 0.577 119.983 119.300 0.176 0.000 2.411 121 C HA 0.913 5.376 4.460 0.004 0.000 0.330 121 C C -2.679 172.337 174.990 0.044 0.000 1.224 121 C CA -2.229 56.890 59.018 0.167 0.000 1.770 121 C CB 1.403 29.350 27.740 0.345 0.000 2.297 121 C HN 0.642 nan 8.230 nan 0.000 0.507 122 P HA 0.195 nan 4.420 nan 0.000 0.276 122 P C -0.642 176.654 177.300 -0.007 0.000 1.261 122 P CA 0.004 63.086 63.100 -0.029 0.000 0.800 122 P CB 0.407 32.112 31.700 0.008 0.000 1.066 123 Q N 0.194 119.967 119.800 -0.044 0.000 2.304 123 Q HA 0.116 4.459 4.340 0.004 0.000 0.301 123 Q C 1.497 177.610 176.000 0.188 0.000 1.063 123 Q CA 1.801 57.644 55.803 0.067 0.000 0.947 123 Q CB -0.439 28.343 28.738 0.073 0.000 1.201 123 Q HN 0.918 nan 8.270 nan 0.000 0.389 124 G N 2.011 111.002 108.800 0.318 0.000 2.189 124 G HA2 -0.330 3.633 3.960 0.004 0.000 0.267 124 G HA3 -0.330 3.633 3.960 0.004 0.000 0.267 124 G C 0.393 175.463 174.900 0.284 0.000 0.975 124 G CA 0.725 45.995 45.100 0.283 0.000 0.644 124 G HN 0.791 nan 8.290 nan 0.000 0.537 125 S N -0.795 115.116 115.700 0.352 0.000 2.634 125 S HA 0.742 5.215 4.470 0.004 0.000 0.261 125 S C 0.279 175.087 174.600 0.348 0.000 1.271 125 S CA 0.454 58.841 58.200 0.311 0.000 0.985 125 S CB 1.824 65.194 63.200 0.283 0.000 0.968 125 S HN 0.796 nan 8.310 nan 0.000 0.568 126 S N 0.206 116.028 115.700 0.202 0.000 2.503 126 S HA 0.728 5.201 4.470 0.004 0.000 0.301 126 S C -0.436 174.175 174.600 0.017 0.000 1.087 126 S CA -0.797 57.441 58.200 0.063 0.000 1.042 126 S CB 1.312 64.579 63.200 0.111 0.000 1.043 126 S HN 0.733 nan 8.310 nan 0.000 0.489 127 R N 0.887 121.280 120.500 -0.178 0.000 2.707 127 R HA 0.413 4.755 4.340 0.004 0.000 0.272 127 R C -2.026 174.038 176.300 -0.393 0.000 1.011 127 R CA -0.573 55.389 56.100 -0.230 0.000 0.893 127 R CB 1.402 31.590 30.300 -0.186 0.000 1.233 127 R HN 0.540 nan 8.270 nan 0.000 0.464 128 D N 1.601 121.788 120.400 -0.355 0.000 2.256 128 D HA 0.324 4.966 4.640 0.004 0.000 0.246 128 D C -1.132 174.940 176.300 -0.381 0.000 1.042 128 D CA 0.023 53.914 54.000 -0.181 0.000 0.841 128 D CB 1.625 42.421 40.800 -0.007 0.000 1.223 128 D HN 0.308 nan 8.370 nan 0.000 0.470 129 Y N 0.118 120.452 120.300 0.058 0.000 2.545 129 Y HA 0.406 4.959 4.550 0.004 0.000 0.348 129 Y C 0.192 176.113 175.900 0.034 0.000 1.002 129 Y CA -0.895 57.207 58.100 0.004 0.000 1.039 129 Y CB 2.478 41.106 38.460 0.279 0.000 1.271 129 Y HN 0.208 nan 8.280 nan 0.000 0.467 130 E N 2.750 122.982 120.200 0.052 0.000 2.321 130 E HA 0.609 4.961 4.350 0.004 0.000 0.278 130 E C -1.960 174.779 176.600 0.233 0.000 0.902 130 E CA -0.684 55.796 56.400 0.133 0.000 0.758 130 E CB 1.961 31.686 29.700 0.041 0.000 1.213 130 E HN 0.501 nan 8.360 nan 0.000 0.426 131 F N 0.009 120.108 119.950 0.247 0.000 2.713 131 F HA 0.736 5.265 4.527 0.004 0.000 0.311 131 F C -1.522 174.483 175.800 0.342 0.000 1.141 131 F CA -0.763 57.459 58.000 0.369 0.000 0.939 131 F CB 1.531 40.919 39.000 0.648 0.000 1.325 131 F HN 0.190 nan 8.300 nan 0.000 0.453 132 S N 1.078 116.948 115.700 0.282 0.000 2.542 132 S HA 0.808 5.281 4.470 0.004 0.000 0.293 132 S C -1.504 173.373 174.600 0.461 0.000 1.089 132 S CA -0.794 57.486 58.200 0.133 0.000 0.961 132 S CB 2.010 65.054 63.200 -0.260 0.000 1.062 132 S HN 0.836 nan 8.310 nan 0.000 0.483 133 V N 2.629 122.799 119.914 0.428 0.000 2.876 133 V HA 0.678 4.801 4.120 0.004 0.000 0.312 133 V C -2.159 173.922 176.094 -0.023 0.000 1.085 133 V CA -0.661 61.778 62.300 0.232 0.000 0.945 133 V CB 2.123 33.943 31.823 -0.004 0.000 1.017 133 V HN 0.918 nan 8.190 nan 0.000 0.428 134 Y N 6.351 126.352 120.300 -0.497 0.000 2.349 134 Y HA 0.617 5.170 4.550 0.004 0.000 0.324 134 Y C -0.705 174.967 175.900 -0.380 0.000 1.005 134 Y CA -0.932 56.718 58.100 -0.750 0.000 1.240 134 Y CB 1.283 38.800 38.460 -1.572 0.000 1.117 134 Y HN 0.487 nan 8.280 nan 0.000 0.463 135 I N 8.978 129.308 120.570 -0.399 0.000 2.307 135 I HA 0.312 4.484 4.170 0.004 0.000 0.289 135 I C -2.401 173.565 176.117 -0.252 0.000 1.021 135 I CA -2.754 58.414 61.300 -0.221 0.000 1.224 135 I CB 0.908 38.763 38.000 -0.242 0.000 1.376 135 I HN 0.492 nan 8.210 nan 0.000 0.470 136 P HA 0.099 nan 4.420 nan 0.000 0.272 136 P C 0.924 178.193 177.300 -0.051 0.000 1.223 136 P CA -0.107 62.983 63.100 -0.017 0.000 0.784 136 P CB 0.563 32.311 31.700 0.081 0.000 0.923 137 S N 0.141 115.812 115.700 -0.049 0.000 2.469 137 S HA -0.145 4.327 4.470 0.004 0.000 0.238 137 S C 1.497 176.107 174.600 0.017 0.000 0.998 137 S CA 1.332 59.516 58.200 -0.027 0.000 0.957 137 S CB -1.221 61.964 63.200 -0.025 0.000 0.764 137 S HN 0.534 nan 8.310 nan 0.000 0.514 138 S N 0.532 116.243 115.700 0.018 0.000 2.593 138 S HA 0.261 4.733 4.470 0.004 0.000 0.217 138 S C 0.396 175.008 174.600 0.020 0.000 0.966 138 S CA -0.549 57.662 58.200 0.018 0.000 0.914 138 S CB -0.642 62.564 63.200 0.010 0.000 0.776 138 S HN 0.410 nan 8.310 nan 0.000 0.523 139 L N 3.622 124.871 121.223 0.044 0.000 2.462 139 L HA 0.257 4.599 4.340 0.004 0.000 0.272 139 L C 0.154 177.029 176.870 0.009 0.000 1.166 139 L CA 0.192 55.060 54.840 0.047 0.000 0.880 139 L CB 0.179 42.289 42.059 0.085 0.000 1.142 139 L HN 0.152 nan 8.230 nan 0.000 0.473 140 D N 2.232 122.574 120.400 -0.096 0.000 2.455 140 D HA -0.052 4.590 4.640 0.004 0.000 0.241 140 D C 0.979 176.952 176.300 -0.545 0.000 1.138 140 D CA 0.685 54.558 54.000 -0.212 0.000 0.877 140 D CB 1.317 42.027 40.800 -0.151 0.000 1.187 140 D HN 0.762 nan 8.370 nan 0.000 0.451 141 S N 2.555 117.818 115.700 -0.729 0.000 2.515 141 S HA -0.120 4.353 4.470 0.004 0.000 0.231 141 S C 0.963 175.091 174.600 -0.788 0.000 0.987 141 S CA 0.548 57.905 58.200 -1.405 0.000 0.936 141 S CB -0.217 62.486 63.200 -0.828 0.000 0.766 141 S HN 0.529 nan 8.310 nan 0.000 0.528 142 N N 1.539 119.990 118.700 -0.414 0.000 2.251 142 N HA 0.227 4.970 4.740 0.004 0.000 0.217 142 N C 0.051 175.485 175.510 -0.126 0.000 1.124 142 N CA -0.068 52.858 53.050 -0.207 0.000 0.843 142 N CB 0.932 39.340 38.487 -0.133 0.000 1.024 142 N HN 0.461 nan 8.380 nan 0.000 0.501 143 V N -1.543 118.283 119.914 -0.148 0.000 3.139 143 V HA 0.207 4.329 4.120 0.004 0.000 0.307 143 V C 0.638 176.791 176.094 0.097 0.000 1.095 143 V CA -0.378 61.917 62.300 -0.009 0.000 1.160 143 V CB 1.519 33.362 31.823 0.033 0.000 1.003 143 V HN 0.011 nan 8.190 nan 0.000 0.489 144 S N 1.820 117.594 115.700 0.123 0.000 2.395 144 S HA 0.551 5.023 4.470 0.004 0.000 0.207 144 S C -0.478 174.225 174.600 0.172 0.000 1.454 144 S CA 0.050 58.340 58.200 0.150 0.000 1.211 144 S CB 0.217 63.458 63.200 0.068 0.000 1.093 144 S HN 1.360 nan 8.310 nan 0.000 0.472 145 T N 4.613 119.340 114.554 0.289 0.000 2.956 145 T HA 0.560 4.913 4.350 0.004 0.000 0.312 145 T C -1.166 173.716 174.700 0.303 0.000 1.151 145 T CA -0.484 61.793 62.100 0.295 0.000 1.024 145 T CB 0.764 69.872 68.868 0.401 0.000 1.140 145 T HN 0.524 nan 8.240 nan 0.000 0.473 146 I N 6.104 126.804 120.570 0.217 0.000 2.331 146 I HA 0.327 4.499 4.170 0.004 0.000 0.292 146 I C 0.561 176.761 176.117 0.139 0.000 0.998 146 I CA -0.632 60.726 61.300 0.098 0.000 1.267 146 I CB 1.231 39.316 38.000 0.143 0.000 1.386 146 I HN 0.763 nan 8.210 nan 0.000 0.476 147 F N 4.483 124.439 119.950 0.009 0.000 2.720 147 F HA 0.711 5.240 4.527 0.004 0.000 0.301 147 F C 0.491 176.151 175.800 -0.233 0.000 1.103 147 F CA -0.564 57.382 58.000 -0.090 0.000 1.291 147 F CB 0.072 38.870 39.000 -0.335 0.000 1.086 147 F HN 0.271 nan 8.300 nan 0.000 0.592 148 A N 1.414 123.944 122.820 -0.482 0.000 2.488 148 A HA 0.720 5.043 4.320 0.004 0.000 0.298 148 A C -1.244 175.962 177.584 -0.631 0.000 1.044 148 A CA -0.589 51.015 52.037 -0.723 0.000 0.693 148 A CB 1.315 19.737 19.000 -0.962 0.000 1.272 148 A HN 0.471 nan 8.150 nan 0.000 0.402 149 Q N 1.284 120.557 119.800 -0.878 0.000 2.418 149 Q HA 0.606 4.949 4.340 0.004 0.000 0.282 149 Q C -1.846 173.773 176.000 -0.634 0.000 1.044 149 Q CA -0.806 54.737 55.803 -0.433 0.000 0.813 149 Q CB 1.804 30.414 28.738 -0.212 0.000 1.428 149 Q HN 0.753 nan 8.270 nan 0.000 0.402 150 W N 1.659 122.799 121.300 -0.267 0.000 2.411 150 W HA 0.397 5.060 4.660 0.005 0.000 0.317 150 W C -0.663 175.754 176.519 -0.170 0.000 1.030 150 W CA -0.565 56.705 57.345 -0.125 0.000 1.239 150 W CB 1.660 31.184 29.460 0.107 0.000 1.304 150 W HN 0.759 nan 8.180 nan 0.000 0.437 151 H N 0.042 119.017 119.070 -0.158 0.000 2.573 151 H HA 0.460 5.018 4.556 0.004 0.000 0.351 151 H C 0.731 176.088 175.328 0.048 0.000 1.163 151 H CA -0.180 55.771 56.048 -0.161 0.000 1.205 151 H CB 1.769 31.252 29.762 -0.466 0.000 1.605 151 H HN 0.515 nan 8.280 nan 0.000 0.525 152 G N 1.008 110.018 108.800 0.350 0.000 2.599 152 G HA2 0.334 4.296 3.960 0.004 0.000 0.264 152 G HA3 0.334 4.296 3.960 0.004 0.000 0.264 152 G C -0.321 174.725 174.900 0.243 0.000 1.200 152 G CA -0.571 44.682 45.100 0.254 0.000 0.896 152 G HN 0.633 nan 8.290 nan 0.000 0.536 153 M N 1.995 121.625 119.600 0.050 0.000 3.053 153 M HA 0.207 4.690 4.480 0.004 0.000 0.293 153 M C -2.566 173.797 176.300 0.105 0.000 1.470 153 M CA -1.318 53.998 55.300 0.026 0.000 0.582 153 M CB 1.917 34.306 32.600 -0.352 0.000 1.435 153 M HN 0.278 nan 8.290 nan 0.000 0.451 154 P HA 0.038 nan 4.420 nan 0.000 0.269 154 P C -0.917 176.388 177.300 0.008 0.000 1.215 154 P CA 0.186 63.275 63.100 -0.017 0.000 0.780 154 P CB 0.869 32.534 31.700 -0.059 0.000 0.898 155 D N 1.959 122.274 120.400 -0.142 0.000 2.349 155 D HA 0.078 4.720 4.640 0.004 0.000 0.232 155 D C 1.369 177.504 176.300 -0.274 0.000 1.071 155 D CA -0.649 53.199 54.000 -0.253 0.000 0.832 155 D CB 0.823 41.409 40.800 -0.356 0.000 1.086 155 D HN 0.295 nan 8.370 nan 0.000 0.504 156 R N 1.816 122.122 120.500 -0.322 0.000 2.285 156 R HA -0.100 4.243 4.340 0.004 0.000 0.213 156 R C 1.129 177.202 176.300 -0.379 0.000 1.068 156 R CA 1.314 57.202 56.100 -0.354 0.000 1.004 156 R CB -0.863 29.176 30.300 -0.434 0.000 0.873 156 R HN 0.379 nan 8.270 nan 0.000 0.467 157 T N -0.907 113.379 114.554 -0.446 0.000 3.098 157 T HA -0.035 4.317 4.350 0.004 0.000 0.266 157 T C 0.759 175.416 174.700 -0.072 0.000 1.145 157 T CA 0.090 62.044 62.100 -0.243 0.000 1.092 157 T CB -0.127 68.604 68.868 -0.229 0.000 0.908 157 T HN 0.175 nan 8.240 nan 0.000 0.526 158 L N 3.485 124.627 121.223 -0.135 0.000 2.278 158 L HA 0.577 4.919 4.340 0.004 0.000 0.287 158 L C -0.203 176.642 176.870 -0.041 0.000 1.072 158 L CA -0.691 54.083 54.840 -0.111 0.000 0.819 158 L CB 0.906 42.793 42.059 -0.288 0.000 1.176 158 L HN 0.280 nan 8.230 nan 0.000 0.435 159 V N 2.344 122.301 119.914 0.071 0.000 3.155 159 V HA 0.663 4.785 4.120 0.004 0.000 0.313 159 V C -0.858 175.324 176.094 0.147 0.000 1.162 159 V CA -0.892 61.509 62.300 0.169 0.000 1.048 159 V CB 1.749 33.792 31.823 0.367 0.000 1.092 159 V HN 0.838 nan 8.190 nan 0.000 0.447 160 Q N 1.269 121.163 119.800 0.156 0.000 2.331 160 Q HA 0.577 4.919 4.340 0.004 0.000 0.267 160 Q C -0.113 175.860 176.000 -0.046 0.000 1.006 160 Q CA -0.378 55.455 55.803 0.050 0.000 0.818 160 Q CB 1.893 30.637 28.738 0.011 0.000 1.276 160 Q HN 1.167 nan 8.270 nan 0.000 0.450 161 T N 0.795 115.202 114.554 -0.245 0.000 2.828 161 T HA 0.275 4.627 4.350 0.004 0.000 0.290 161 T C -1.887 172.416 174.700 -0.661 0.000 1.019 161 T CA -1.313 60.309 62.100 -0.796 0.000 1.031 161 T CB 0.634 69.156 68.868 -0.576 0.000 1.001 161 T HN 0.461 nan 8.240 nan 0.000 0.531 162 P HA -0.043 nan 4.420 nan 0.000 0.219 162 P C 1.086 178.215 177.300 -0.284 0.000 1.146 162 P CA 0.920 63.729 63.100 -0.485 0.000 0.808 162 P CB -0.010 31.413 31.700 -0.462 0.000 0.779 163 Q N -1.679 117.958 119.800 -0.272 0.000 2.365 163 Q HA 0.302 4.644 4.340 0.004 0.000 0.203 163 Q C 1.378 177.306 176.000 -0.119 0.000 0.929 163 Q CA 0.783 56.492 55.803 -0.158 0.000 0.948 163 Q CB -0.659 28.002 28.738 -0.128 0.000 1.043 163 Q HN 0.200 nan 8.270 nan 0.000 0.505 164 G N 0.189 108.907 108.800 -0.137 0.000 2.175 164 G HA2 -0.314 3.648 3.960 0.004 0.000 0.244 164 G HA3 -0.314 3.648 3.960 0.004 0.000 0.244 164 G C -0.091 174.777 174.900 -0.053 0.000 0.982 164 G CA 0.066 45.117 45.100 -0.081 0.000 0.641 164 G HN 0.366 nan 8.290 nan 0.000 0.527 165 E N 0.673 120.833 120.200 -0.066 0.000 2.259 165 E HA 0.437 4.790 4.350 0.004 0.000 0.281 165 E C 0.140 176.748 176.600 0.013 0.000 1.037 165 E CA -0.504 55.885 56.400 -0.018 0.000 0.854 165 E CB 0.894 30.585 29.700 -0.016 0.000 1.051 165 E HN 0.105 nan 8.360 nan 0.000 0.409 166 V N 6.341 126.289 119.914 0.056 0.000 2.432 166 V HA 0.244 4.366 4.120 0.004 0.000 0.271 166 V C 0.086 176.264 176.094 0.139 0.000 1.046 166 V CA 0.038 62.396 62.300 0.097 0.000 0.945 166 V CB 0.591 32.496 31.823 0.136 0.000 0.992 166 V HN 0.671 nan 8.190 nan 0.000 0.471 167 K N 3.243 123.729 120.400 0.143 0.000 2.555 167 K HA 0.720 5.042 4.320 0.004 0.000 0.279 167 K C -1.267 175.423 176.600 0.150 0.000 0.986 167 K CA -1.313 55.069 56.287 0.158 0.000 0.880 167 K CB 2.019 34.602 32.500 0.139 0.000 1.474 167 K HN 0.222 nan 8.250 nan 0.000 0.433 168 K N 2.434 122.921 120.400 0.144 0.000 2.262 168 K HA 0.307 4.629 4.320 0.004 0.000 0.282 168 K C -0.837 175.824 176.600 0.101 0.000 1.066 168 K CA -0.480 55.870 56.287 0.105 0.000 0.901 168 K CB 0.299 32.865 32.500 0.109 0.000 1.089 168 K HN 0.641 nan 8.250 nan 0.000 0.476 169 L N 3.699 124.986 121.223 0.107 0.000 2.417 169 L HA 0.269 4.612 4.340 0.004 0.000 0.268 169 L C 0.901 177.814 176.870 0.071 0.000 1.158 169 L CA -0.659 54.247 54.840 0.110 0.000 0.819 169 L CB 0.941 43.092 42.059 0.153 0.000 1.112 169 L HN 0.810 nan 8.230 nan 0.000 0.458 170 T N -1.317 113.275 114.554 0.064 0.000 2.766 170 T HA 0.134 4.487 4.350 0.004 0.000 0.295 170 T C 1.279 176.012 174.700 0.055 0.000 1.024 170 T CA -0.873 61.253 62.100 0.044 0.000 1.018 170 T CB 1.215 70.106 68.868 0.038 0.000 1.002 170 T HN 0.272 nan 8.240 nan 0.000 0.532 171 V N 1.198 121.131 119.914 0.032 0.000 2.343 171 V HA -0.147 3.976 4.120 0.004 0.000 0.247 171 V C 2.503 178.639 176.094 0.070 0.000 1.051 171 V CA 2.127 64.449 62.300 0.038 0.000 1.036 171 V CB -0.847 30.984 31.823 0.013 0.000 0.654 171 V HN 0.863 nan 8.190 nan 0.000 0.451 172 D N -0.247 120.179 120.400 0.044 0.000 2.144 172 D HA -0.147 4.495 4.640 0.004 0.000 0.199 172 D C 2.243 178.558 176.300 0.025 0.000 0.984 172 D CA 1.181 55.200 54.000 0.031 0.000 0.834 172 D CB -0.155 40.656 40.800 0.018 0.000 0.955 172 D HN 0.556 nan 8.370 nan 0.000 0.465 173 E N -0.450 119.770 120.200 0.033 0.000 2.077 173 E HA -0.151 4.202 4.350 0.004 0.000 0.193 173 E C 1.868 178.450 176.600 -0.029 0.000 0.989 173 E CA 0.450 56.852 56.400 0.003 0.000 0.800 173 E CB -0.177 29.539 29.700 0.026 0.000 0.746 173 E HN 0.251 nan 8.360 nan 0.000 0.452 174 F N 0.841 120.736 119.950 -0.092 0.000 2.146 174 F HA -0.189 4.340 4.527 0.004 0.000 0.298 174 F C 2.084 177.823 175.800 -0.102 0.000 1.096 174 F CA 0.871 58.800 58.000 -0.118 0.000 1.275 174 F CB -0.015 38.915 39.000 -0.117 0.000 1.008 174 F HN -0.195 nan 8.300 nan 0.000 0.480 175 V N 0.424 120.410 119.914 0.120 0.000 2.392 175 V HA -0.272 3.850 4.120 0.004 0.000 0.249 175 V C 2.344 178.378 176.094 -0.100 0.000 1.059 175 V CA 2.040 64.359 62.300 0.031 0.000 1.051 175 V CB -0.589 31.255 31.823 0.035 0.000 0.658 175 V HN 0.299 nan 8.190 nan 0.000 0.455 176 E N -0.320 119.809 120.200 -0.118 0.000 2.106 176 E HA -0.173 4.179 4.350 0.004 0.000 0.192 176 E C 2.067 178.519 176.600 -0.247 0.000 0.984 176 E CA 0.946 57.256 56.400 -0.149 0.000 0.806 176 E CB -0.406 29.227 29.700 -0.110 0.000 0.750 176 E HN 0.494 nan 8.360 nan 0.000 0.458 177 L N 1.610 122.605 121.223 -0.380 0.000 2.093 177 L HA -0.097 4.245 4.340 0.004 0.000 0.208 177 L C 2.103 178.681 176.870 -0.488 0.000 1.085 177 L CA 1.695 56.210 54.840 -0.541 0.000 0.755 177 L CB -0.263 41.312 42.059 -0.808 0.000 0.904 177 L HN -0.018 nan 8.230 nan 0.000 0.435 178 E N 0.047 119.978 120.200 -0.448 0.000 2.347 178 E HA -0.205 4.147 4.350 0.004 0.000 0.196 178 E C 1.864 178.309 176.600 -0.259 0.000 1.008 178 E CA 0.684 56.919 56.400 -0.275 0.000 0.852 178 E CB 0.104 29.732 29.700 -0.121 0.000 0.783 178 E HN 0.582 nan 8.360 nan 0.000 0.505 179 K N -0.417 119.839 120.400 -0.240 0.000 2.288 179 K HA -0.059 4.264 4.320 0.004 0.000 0.201 179 K C 1.914 178.372 176.600 -0.237 0.000 1.048 179 K CA 1.565 57.722 56.287 -0.217 0.000 0.956 179 K CB 0.108 32.516 32.500 -0.154 0.000 0.746 179 K HN 0.146 nan 8.250 nan 0.000 0.461 180 T N -3.196 111.207 114.554 -0.253 0.000 3.010 180 T HA 0.101 4.453 4.350 0.004 0.000 0.257 180 T C 0.535 175.091 174.700 -0.241 0.000 1.020 180 T CA -0.334 61.641 62.100 -0.209 0.000 0.938 180 T CB 0.504 69.272 68.868 -0.166 0.000 1.049 180 T HN -0.209 nan 8.240 nan 0.000 0.522 181 T N 2.048 116.378 114.554 -0.372 0.000 2.824 181 T HA 0.567 4.919 4.350 0.004 0.000 0.282 181 T C -1.751 172.581 174.700 -0.612 0.000 0.993 181 T CA -0.559 61.230 62.100 -0.519 0.000 0.967 181 T CB 1.485 69.850 68.868 -0.837 0.000 0.960 181 T HN 0.298 nan 8.240 nan 0.000 0.441 182 F N 3.956 123.592 119.950 -0.523 0.000 2.385 182 F HA 0.626 5.155 4.527 0.003 0.000 0.360 182 F C -1.197 174.392 175.800 -0.352 0.000 1.122 182 F CA -1.202 56.585 58.000 -0.355 0.000 1.090 182 F CB 0.352 39.256 39.000 -0.160 0.000 1.150 182 F HN 0.442 nan 8.300 nan 0.000 0.472 183 F N 5.127 124.997 119.950 -0.132 0.000 2.410 183 F HA 0.399 4.928 4.527 0.004 0.000 0.349 183 F C 0.060 175.890 175.800 0.050 0.000 1.117 183 F CA -0.675 57.349 58.000 0.040 0.000 1.104 183 F CB 1.233 40.223 39.000 -0.016 0.000 1.122 183 F HN 0.260 nan 8.300 nan 0.000 0.483 184 K N 4.994 125.633 120.400 0.398 0.000 2.414 184 K HA 0.314 4.636 4.320 0.004 0.000 0.251 184 K C 0.015 176.759 176.600 0.240 0.000 1.037 184 K CA -0.497 55.956 56.287 0.278 0.000 0.980 184 K CB 1.141 33.768 32.500 0.212 0.000 1.280 184 K HN 0.642 nan 8.250 nan 0.000 0.451 185 K N 0.442 120.942 120.400 0.167 0.000 1.795 185 K HA -0.317 4.006 4.320 0.004 0.000 0.138 185 K C 0.860 177.544 176.600 0.141 0.000 1.027 185 K CA 2.049 58.410 56.287 0.123 0.000 0.303 185 K CB -0.911 31.656 32.500 0.111 0.000 0.699 185 K HN 0.765 nan 8.250 nan 0.000 0.789 186 N N 1.378 120.160 118.700 0.136 0.000 2.336 186 N HA 0.040 4.783 4.740 0.004 0.000 0.189 186 N C -0.133 175.510 175.510 0.220 0.000 1.113 186 N CA 0.424 53.550 53.050 0.126 0.000 0.858 186 N CB 0.405 38.937 38.487 0.074 0.000 0.970 186 N HN 0.134 nan 8.380 nan 0.000 0.471 187 V N 0.978 121.061 119.914 0.282 0.000 2.394 187 V HA 0.579 4.701 4.120 0.004 0.000 0.282 187 V C 0.853 177.163 176.094 0.359 0.000 1.031 187 V CA -1.059 61.400 62.300 0.265 0.000 0.881 187 V CB 1.095 33.040 31.823 0.202 0.000 0.982 187 V HN 0.244 nan 8.190 nan 0.000 0.451 188 G N 2.808 111.772 108.800 0.274 0.000 2.415 188 G HA2 0.524 4.486 3.960 0.004 0.000 0.269 188 G HA3 0.524 4.486 3.960 0.004 0.000 0.269 188 G C -0.841 174.002 174.900 -0.094 0.000 1.209 188 G CA -0.084 45.077 45.100 0.102 0.000 0.835 188 G HN 0.777 nan 8.290 nan 0.000 0.534 189 H N -0.200 118.843 119.070 -0.045 0.000 2.747 189 H HA 0.297 4.856 4.556 0.005 0.000 0.371 189 H C -0.211 175.087 175.328 -0.050 0.000 1.161 189 H CA -0.720 55.325 56.048 -0.005 0.000 1.167 189 H CB 1.519 31.297 29.762 0.027 0.000 1.732 189 H HN 0.528 nan 8.280 nan 0.000 0.544 190 E N 1.608 121.856 120.200 0.080 0.000 2.465 190 E HA -0.050 4.303 4.350 0.004 0.000 0.260 190 E C -0.191 176.422 176.600 0.021 0.000 0.980 190 E CA 0.320 56.734 56.400 0.024 0.000 0.927 190 E CB 0.840 30.552 29.700 0.020 0.000 0.934 190 E HN 0.247 nan 8.360 nan 0.000 0.459 191 K N 3.156 123.550 120.400 -0.011 0.000 2.285 191 K HA 0.204 4.526 4.320 0.004 0.000 0.286 191 K C -1.167 175.460 176.600 0.046 0.000 1.072 191 K CA -0.338 55.959 56.287 0.017 0.000 0.913 191 K CB 0.642 33.089 32.500 -0.088 0.000 1.067 191 K HN 0.214 nan 8.250 nan 0.000 0.479 192 V N 3.489 123.446 119.914 0.071 0.000 2.495 192 V HA 0.395 4.518 4.120 0.004 0.000 0.298 192 V C -0.112 176.087 176.094 0.175 0.000 1.031 192 V CA -1.100 61.248 62.300 0.080 0.000 0.871 192 V CB 1.399 33.218 31.823 -0.007 0.000 0.988 192 V HN 0.922 nan 8.190 nan 0.000 0.432 193 A N 5.693 128.613 122.820 0.167 0.000 2.409 193 A HA 0.511 4.834 4.320 0.004 0.000 0.262 193 A C 0.480 178.026 177.584 -0.062 0.000 1.113 193 A CA -0.329 51.718 52.037 0.016 0.000 0.790 193 A CB 0.114 19.109 19.000 -0.009 0.000 1.046 193 A HN 0.832 nan 8.150 nan 0.000 0.496 194 R N 0.902 121.326 120.500 -0.127 0.000 2.594 194 R HA 0.336 4.678 4.340 0.004 0.000 0.272 194 R C -1.267 174.975 176.300 -0.098 0.000 1.074 194 R CA -0.355 55.685 56.100 -0.099 0.000 1.105 194 R CB 0.372 30.611 30.300 -0.102 0.000 1.008 194 R HN 0.453 nan 8.270 nan 0.000 0.472 195 L N 3.703 124.885 121.223 -0.068 0.000 2.372 195 L HA 0.155 4.497 4.340 0.004 0.000 0.273 195 L C -0.204 176.638 176.870 -0.047 0.000 0.989 195 L CA -0.770 54.036 54.840 -0.056 0.000 0.841 195 L CB 1.051 43.085 42.059 -0.041 0.000 1.225 195 L HN 0.651 nan 8.230 nan 0.000 0.414 196 D N 1.959 122.331 120.400 -0.048 0.000 2.232 196 D HA -0.107 4.536 4.640 0.004 0.000 0.242 196 D C 0.991 177.272 176.300 -0.031 0.000 1.330 196 D CA -0.080 53.897 54.000 -0.039 0.000 0.954 196 D CB 0.797 41.574 40.800 -0.037 0.000 1.202 196 D HN 0.233 nan 8.370 nan 0.000 0.530 197 K N -1.403 118.982 120.400 -0.026 0.000 2.442 197 K HA -0.076 4.246 4.320 0.004 0.000 0.198 197 K C 1.423 178.011 176.600 -0.020 0.000 1.042 197 K CA 1.125 57.399 56.287 -0.022 0.000 0.958 197 K CB -0.058 32.430 32.500 -0.019 0.000 0.766 197 K HN 0.290 nan 8.250 nan 0.000 0.474 198 Q N -1.134 118.654 119.800 -0.021 0.000 2.360 198 Q HA 0.219 4.562 4.340 0.004 0.000 0.202 198 Q C 1.055 177.043 176.000 -0.019 0.000 0.915 198 Q CA 0.752 56.544 55.803 -0.018 0.000 0.943 198 Q CB 0.902 29.630 28.738 -0.018 0.000 1.064 198 Q HN 0.480 nan 8.270 nan 0.000 0.511 199 G N 1.062 109.849 108.800 -0.022 0.000 2.317 199 G HA2 -0.271 3.691 3.960 0.004 0.000 0.227 199 G HA3 -0.271 3.691 3.960 0.004 0.000 0.227 199 G C 0.215 175.100 174.900 -0.025 0.000 1.042 199 G CA 0.010 45.097 45.100 -0.022 0.000 0.623 199 G HN 0.464 nan 8.290 nan 0.000 0.509 200 N N 3.027 121.711 118.700 -0.026 0.000 2.395 200 N HA 0.429 5.171 4.740 0.004 0.000 0.246 200 N C -2.643 172.840 175.510 -0.045 0.000 1.246 200 N CA -0.727 52.305 53.050 -0.030 0.000 0.879 200 N CB 0.556 39.027 38.487 -0.027 0.000 1.098 200 N HN 0.164 nan 8.380 nan 0.000 0.444 201 P HA -0.083 nan 4.420 nan 0.000 0.262 201 P C -0.243 176.995 177.300 -0.103 0.000 1.182 201 P CA -0.076 62.967 63.100 -0.094 0.000 0.761 201 P CB 0.373 32.011 31.700 -0.103 0.000 0.795 202 V N 2.481 122.324 119.914 -0.119 0.000 2.924 202 V HA 0.323 4.445 4.120 0.004 0.000 0.305 202 V C -0.102 175.919 176.094 -0.122 0.000 1.073 202 V CA 0.098 62.337 62.300 -0.101 0.000 1.098 202 V CB 0.392 32.163 31.823 -0.088 0.000 1.000 202 V HN 0.373 nan 8.190 nan 0.000 0.484 203 K N 2.906 123.255 120.400 -0.085 0.000 2.375 203 K HA 0.463 4.786 4.320 0.004 0.000 0.249 203 K C -0.859 175.710 176.600 -0.052 0.000 0.942 203 K CA -0.676 55.566 56.287 -0.075 0.000 0.806 203 K CB 1.604 34.071 32.500 -0.055 0.000 1.227 203 K HN 0.973 nan 8.250 nan 0.000 0.430 204 D N 0.943 121.318 120.400 -0.041 0.000 2.380 204 D HA -0.059 4.584 4.640 0.004 0.000 0.254 204 D C 0.723 177.011 176.300 -0.020 0.000 1.288 204 D CA -0.175 53.809 54.000 -0.026 0.000 1.008 204 D CB 0.485 41.276 40.800 -0.015 0.000 1.099 204 D HN 0.561 nan 8.370 nan 0.000 0.537 205 K N -0.732 119.660 120.400 -0.014 0.000 2.360 205 K HA -0.139 4.184 4.320 0.004 0.000 0.201 205 K C 0.682 177.276 176.600 -0.011 0.000 1.046 205 K CA 1.283 57.563 56.287 -0.012 0.000 0.945 205 K CB -0.589 31.905 32.500 -0.009 0.000 0.750 205 K HN 0.362 nan 8.250 nan 0.000 0.464 206 N N 0.115 118.809 118.700 -0.009 0.000 2.280 206 N HA 0.095 4.838 4.740 0.004 0.000 0.192 206 N C 0.247 175.751 175.510 -0.009 0.000 1.109 206 N CA 0.185 53.230 53.050 -0.007 0.000 0.855 206 N CB 1.015 39.500 38.487 -0.004 0.000 0.974 206 N HN 0.454 nan 8.380 nan 0.000 0.482 207 G N 1.694 110.486 108.800 -0.013 0.000 2.141 207 G HA2 -0.324 3.638 3.960 0.004 0.000 0.242 207 G HA3 -0.324 3.638 3.960 0.004 0.000 0.242 207 G C 0.046 174.937 174.900 -0.016 0.000 0.982 207 G CA -0.126 44.965 45.100 -0.016 0.000 0.662 207 G HN 0.365 nan 8.290 nan 0.000 0.527 208 K N 1.220 121.611 120.400 -0.014 0.000 2.297 208 K HA 0.477 4.800 4.320 0.004 0.000 0.286 208 K C -2.275 174.303 176.600 -0.036 0.000 1.053 208 K CA -1.901 54.382 56.287 -0.007 0.000 0.940 208 K CB 0.912 33.416 32.500 0.008 0.000 1.019 208 K HN 0.015 nan 8.250 nan 0.000 0.475 209 P HA -0.056 nan 4.420 nan 0.000 0.266 209 P C -1.135 175.998 177.300 -0.278 0.000 1.195 209 P CA -0.271 62.718 63.100 -0.184 0.000 0.768 209 P CB 0.751 32.353 31.700 -0.163 0.000 0.838 210 V N 4.654 124.331 119.914 -0.396 0.000 2.459 210 V HA 0.405 4.527 4.120 0.004 0.000 0.295 210 V C -0.438 175.364 176.094 -0.486 0.000 1.029 210 V CA -0.308 61.822 62.300 -0.284 0.000 0.874 210 V CB 0.684 32.426 31.823 -0.135 0.000 0.985 210 V HN 0.426 nan 8.190 nan 0.000 0.438 211 Y N 2.937 123.273 120.300 0.060 0.000 2.602 211 Y HA 0.750 5.303 4.550 0.004 0.000 0.342 211 Y C 0.177 176.063 175.900 -0.023 0.000 1.029 211 Y CA -1.076 57.055 58.100 0.052 0.000 1.080 211 Y CB 2.061 40.613 38.460 0.153 0.000 1.284 211 Y HN 0.656 nan 8.280 nan 0.000 0.485 212 K N 0.233 120.606 120.400 -0.047 0.000 2.466 212 K HA 0.949 5.272 4.320 0.004 0.000 0.260 212 K C -1.559 174.584 176.600 -0.763 0.000 1.011 212 K CA -1.273 54.732 56.287 -0.470 0.000 0.871 212 K CB 2.019 34.355 32.500 -0.275 0.000 1.404 212 K HN 0.653 nan 8.250 nan 0.000 0.450 213 A N 1.055 123.204 122.820 -1.118 0.000 2.409 213 A HA 0.522 4.845 4.320 0.004 0.000 0.262 213 A C 0.446 177.842 177.584 -0.313 0.000 1.113 213 A CA 0.202 51.775 52.037 -0.773 0.000 0.790 213 A CB 0.220 18.702 19.000 -0.865 0.000 1.046 213 A HN 0.834 nan 8.150 nan 0.000 0.496 214 G N 1.561 110.294 108.800 -0.112 0.000 2.666 214 G HA2 0.439 4.401 3.960 0.004 0.000 0.207 214 G HA3 0.439 4.401 3.960 0.004 0.000 0.207 214 G C 0.223 175.183 174.900 0.100 0.000 1.481 214 G CA -0.372 44.718 45.100 -0.018 0.000 1.071 214 G HN 0.984 nan 8.290 nan 0.000 0.572 215 K N 0.218 120.667 120.400 0.083 0.000 2.168 215 K HA 0.354 4.677 4.320 0.004 0.000 0.258 215 K C -2.726 173.907 176.600 0.055 0.000 1.010 215 K CA -1.230 55.115 56.287 0.097 0.000 0.929 215 K CB 0.809 33.329 32.500 0.033 0.000 0.998 215 K HN 0.017 nan 8.250 nan 0.000 0.479 216 P HA -0.075 nan 4.420 nan 0.000 0.264 216 P C -0.630 176.590 177.300 -0.133 0.000 1.183 216 P CA 0.082 62.976 63.100 -0.343 0.000 0.763 216 P CB 0.305 31.843 31.700 -0.271 0.000 0.807 217 N N 2.085 120.732 118.700 -0.088 0.000 2.203 217 N HA 0.119 4.862 4.740 0.004 0.000 0.207 217 N C 1.146 176.669 175.510 0.022 0.000 1.130 217 N CA 0.304 53.367 53.050 0.022 0.000 0.861 217 N CB -0.089 38.462 38.487 0.107 0.000 1.005 217 N HN 0.567 nan 8.380 nan 0.000 0.507 218 G N -0.769 108.009 108.800 -0.036 0.000 2.258 218 G HA2 -0.253 3.710 3.960 0.004 0.000 0.233 218 G HA3 -0.253 3.710 3.960 0.004 0.000 0.233 218 G C -0.476 174.345 174.900 -0.132 0.000 1.006 218 G CA -0.194 44.836 45.100 -0.117 0.000 0.620 218 G HN 0.299 nan 8.290 nan 0.000 0.511 219 W N 0.961 122.256 121.300 -0.008 0.000 2.261 219 W HA 0.717 5.380 4.660 0.004 0.000 0.323 219 W C 0.670 177.240 176.519 0.085 0.000 1.243 219 W CA -0.461 56.913 57.345 0.050 0.000 1.210 219 W CB 0.623 30.136 29.460 0.089 0.000 1.149 219 W HN 0.109 nan 8.180 nan 0.000 0.562 220 L N 3.732 125.153 121.223 0.330 0.000 2.370 220 L HA 0.760 5.102 4.340 0.004 0.000 0.266 220 L C -0.231 176.780 176.870 0.235 0.000 1.002 220 L CA -1.517 53.464 54.840 0.235 0.000 0.818 220 L CB 1.572 43.698 42.059 0.113 0.000 1.325 220 L HN 0.247 nan 8.230 nan 0.000 0.418 221 V N -1.469 118.533 119.914 0.146 0.000 2.962 221 V HA 0.508 4.630 4.120 0.004 0.000 0.313 221 V C -0.577 175.499 176.094 -0.030 0.000 1.099 221 V CA -0.831 61.497 62.300 0.046 0.000 0.971 221 V CB 1.953 33.738 31.823 -0.063 0.000 1.028 221 V HN 0.828 nan 8.190 nan 0.000 0.430 222 E N 2.499 122.645 120.200 -0.090 0.000 2.070 222 E HA 0.334 4.687 4.350 0.004 0.000 0.282 222 E C -0.618 175.917 176.600 -0.108 0.000 1.104 222 E CA -0.156 56.173 56.400 -0.119 0.000 0.876 222 E CB 0.494 30.079 29.700 -0.191 0.000 1.055 222 E HN 0.707 nan 8.360 nan 0.000 0.401 223 Q N 3.490 123.250 119.800 -0.068 0.000 2.345 223 Q HA 0.453 4.796 4.340 0.004 0.000 0.275 223 Q C -0.126 175.862 176.000 -0.019 0.000 1.063 223 Q CA 0.222 55.997 55.803 -0.047 0.000 0.819 223 Q CB 1.837 30.548 28.738 -0.044 0.000 1.356 223 Q HN 0.740 nan 8.270 nan 0.000 0.418 224 G N 1.554 110.354 108.800 0.001 0.000 2.598 224 G HA2 0.221 4.184 3.960 0.004 0.000 0.244 224 G HA3 0.221 4.184 3.960 0.004 0.000 0.244 224 G C 0.151 175.064 174.900 0.023 0.000 1.302 224 G CA 0.061 45.173 45.100 0.020 0.000 0.903 224 G HN 1.839 nan 8.290 nan 0.000 0.575 225 G N -3.255 105.538 108.800 -0.012 0.000 2.539 225 G HA2 0.451 4.413 3.960 0.004 0.000 0.686 225 G HA3 0.451 4.413 3.960 0.004 0.000 0.686 225 G C -0.450 174.474 174.900 0.040 0.000 1.258 225 G CA 0.183 45.242 45.100 -0.068 0.000 0.846 225 G HN 1.746 nan 8.290 nan 0.000 0.647 226 Y N 0.929 121.301 120.300 0.119 0.000 2.457 226 Y HA 0.415 4.967 4.550 0.004 0.000 0.341 226 Y C -1.039 174.883 175.900 0.037 0.000 1.240 226 Y CA -1.094 57.067 58.100 0.102 0.000 1.437 226 Y CB 0.236 38.731 38.460 0.059 0.000 1.328 226 Y HN 0.416 nan 8.280 nan 0.000 0.588 227 P HA 0.113 nan 4.420 nan 0.000 0.276 227 P C -2.396 174.905 177.300 0.001 0.000 1.230 227 P CA -1.692 61.211 63.100 -0.328 0.000 0.776 227 P CB 1.260 32.572 31.700 -0.645 0.000 0.888 228 P HA -0.049 nan 4.420 nan 0.000 0.219 228 P C 0.170 177.533 177.300 0.106 0.000 1.146 228 P CA 1.388 64.584 63.100 0.159 0.000 0.808 228 P CB 0.177 32.026 31.700 0.248 0.000 0.779 229 L N -1.660 119.638 121.223 0.126 0.000 2.455 229 L HA 0.731 5.074 4.340 0.004 0.000 0.264 229 L C -1.612 175.403 176.870 0.242 0.000 0.968 229 L CA -1.064 53.832 54.840 0.092 0.000 0.827 229 L CB 1.804 43.762 42.059 -0.168 0.000 1.317 229 L HN -0.241 nan 8.230 nan 0.000 0.407 230 A N 4.218 127.154 122.820 0.193 0.000 2.455 230 A HA 0.783 5.106 4.320 0.004 0.000 0.300 230 A C -1.729 175.918 177.584 0.104 0.000 1.040 230 A CA -0.340 51.791 52.037 0.155 0.000 0.697 230 A CB 0.921 19.970 19.000 0.081 0.000 1.265 230 A HN 0.549 nan 8.150 nan 0.000 0.407 231 F N 1.379 121.079 119.950 -0.418 0.000 2.444 231 F HA 0.675 5.205 4.527 0.004 0.000 0.342 231 F C 0.929 176.042 175.800 -1.145 0.000 1.121 231 F CA -0.022 57.508 58.000 -0.784 0.000 0.997 231 F CB 2.664 41.165 39.000 -0.832 0.000 1.130 231 F HN 0.906 nan 8.300 nan 0.000 0.454 232 G N 2.244 110.365 108.800 -1.131 0.000 2.606 232 G HA2 0.622 4.585 3.960 0.004 0.000 0.300 232 G HA3 0.622 4.585 3.960 0.004 0.000 0.300 232 G C -2.240 172.277 174.900 -0.639 0.000 1.360 232 G CA -0.636 44.002 45.100 -0.770 0.000 0.783 232 G HN 0.297 nan 8.290 nan 0.000 0.484 233 F N 0.172 120.271 119.950 0.248 0.000 2.520 233 F HA 0.819 5.348 4.527 0.004 0.000 0.322 233 F C 0.443 176.493 175.800 0.417 0.000 1.103 233 F CA -0.806 57.428 58.000 0.390 0.000 0.926 233 F CB 2.728 41.951 39.000 0.371 0.000 1.154 233 F HN 0.481 nan 8.300 nan 0.000 0.453 234 S N 0.931 116.950 115.700 0.533 0.000 2.562 234 S HA 0.511 4.984 4.470 0.004 0.000 0.274 234 S C 0.049 174.732 174.600 0.139 0.000 1.160 234 S CA -0.062 58.282 58.200 0.239 0.000 0.933 234 S CB 1.214 64.439 63.200 0.041 0.000 1.100 234 S HN 1.533 nan 8.310 nan 0.000 0.468 235 G N 2.447 111.286 108.800 0.066 0.000 2.225 235 G HA2 0.045 4.008 3.960 0.004 0.000 0.267 235 G HA3 0.045 4.008 3.960 0.004 0.000 0.267 235 G C 1.368 176.296 174.900 0.047 0.000 1.024 235 G CA 1.013 46.127 45.100 0.023 0.000 0.784 235 G HN 2.311 nan 8.290 nan 0.000 0.507 236 G N -2.141 106.702 108.800 0.071 0.000 2.132 236 G HA2 -0.134 3.829 3.960 0.004 0.000 0.234 236 G HA3 -0.134 3.829 3.960 0.004 0.000 0.234 236 G C 0.168 175.230 174.900 0.269 0.000 0.989 236 G CA 0.550 45.706 45.100 0.092 0.000 0.676 236 G HN 1.433 nan 8.290 nan 0.000 0.522 237 L N -0.411 121.006 121.223 0.323 0.000 2.381 237 L HA 0.714 5.057 4.340 0.004 0.000 0.268 237 L C 0.151 177.367 176.870 0.577 0.000 0.997 237 L CA -1.465 53.600 54.840 0.375 0.000 0.818 237 L CB 1.657 43.832 42.059 0.194 0.000 1.310 237 L HN 0.077 nan 8.230 nan 0.000 0.416 238 F N 3.786 123.980 119.950 0.406 0.000 2.443 238 F HA 0.463 4.992 4.527 0.004 0.000 0.353 238 F C -0.548 175.304 175.800 0.086 0.000 1.101 238 F CA -0.617 57.465 58.000 0.136 0.000 1.226 238 F CB 0.295 39.437 39.000 0.237 0.000 1.140 238 F HN 0.303 nan 8.300 nan 0.000 0.557 239 Y N 4.353 124.170 120.300 -0.805 0.000 2.588 239 Y HA 0.777 5.329 4.550 0.004 0.000 0.343 239 Y C -1.771 173.563 175.900 -0.945 0.000 1.065 239 Y CA -1.997 55.630 58.100 -0.788 0.000 1.038 239 Y CB 1.043 39.277 38.460 -0.377 0.000 1.297 239 Y HN 0.452 nan 8.280 nan 0.000 0.467 240 I N 2.855 123.030 120.570 -0.658 0.000 2.436 240 I HA 0.420 4.592 4.170 0.004 0.000 0.289 240 I C -0.903 175.116 176.117 -0.163 0.000 1.010 240 I CA -0.897 60.038 61.300 -0.609 0.000 1.098 240 I CB 2.073 39.619 38.000 -0.757 0.000 1.266 240 I HN 0.640 nan 8.210 nan 0.000 0.434 241 K N 5.523 125.900 120.400 -0.039 0.000 2.376 241 K HA 0.812 5.135 4.320 0.004 0.000 0.257 241 K C -1.309 175.278 176.600 -0.020 0.000 0.939 241 K CA -0.452 55.847 56.287 0.021 0.000 0.809 241 K CB 2.021 34.590 32.500 0.115 0.000 1.121 241 K HN 0.725 nan 8.250 nan 0.000 0.425 242 A N 4.058 126.851 122.820 -0.046 0.000 2.330 242 A HA 0.559 4.881 4.320 0.004 0.000 0.327 242 A C -1.049 176.529 177.584 -0.009 0.000 1.155 242 A CA -0.854 51.158 52.037 -0.040 0.000 0.803 242 A CB 0.794 19.749 19.000 -0.075 0.000 1.208 242 A HN 0.816 nan 8.150 nan 0.000 0.477 243 N N 0.398 119.121 118.700 0.038 0.000 2.240 243 N HA 0.602 5.344 4.740 0.004 0.000 0.302 243 N C -1.260 174.341 175.510 0.152 0.000 1.106 243 N CA -0.292 52.805 53.050 0.078 0.000 0.778 243 N CB 2.116 40.663 38.487 0.099 0.000 1.431 243 N HN 0.568 nan 8.380 nan 0.000 0.479 244 S N 0.408 116.215 115.700 0.178 0.000 2.536 244 S HA 0.405 4.878 4.470 0.004 0.000 0.287 244 S C -1.917 172.820 174.600 0.229 0.000 1.101 244 S CA -0.631 57.728 58.200 0.265 0.000 0.950 244 S CB 1.227 64.595 63.200 0.280 0.000 1.056 244 S HN 0.482 nan 8.310 nan 0.000 0.481 245 D N 2.013 122.515 120.400 0.171 0.000 2.575 245 D HA 0.297 4.940 4.640 0.004 0.000 0.250 245 D C 0.641 176.896 176.300 -0.074 0.000 1.279 245 D CA -0.531 53.521 54.000 0.087 0.000 0.925 245 D CB 1.185 42.014 40.800 0.048 0.000 1.261 245 D HN 0.716 nan 8.370 nan 0.000 0.567 246 R N 2.670 123.246 120.500 0.126 0.000 2.334 246 R HA 0.221 4.563 4.340 0.004 0.000 0.216 246 R C 0.491 176.898 176.300 0.179 0.000 0.905 246 R CA -0.294 55.897 56.100 0.151 0.000 1.064 246 R CB 0.424 30.973 30.300 0.415 0.000 1.046 246 R HN 0.009 nan 8.270 nan 0.000 0.508 247 K N 1.155 121.626 120.400 0.119 0.000 2.326 247 K HA -0.096 4.227 4.320 0.004 0.000 0.275 247 K C 0.237 176.867 176.600 0.051 0.000 1.018 247 K CA -0.415 55.847 56.287 -0.042 0.000 0.962 247 K CB 0.447 32.694 32.500 -0.422 0.000 0.953 247 K HN 0.297 nan 8.250 nan 0.000 0.475 248 W N 5.085 126.318 121.300 -0.111 0.000 2.379 248 W HA -0.116 4.547 4.660 0.005 0.000 0.307 248 W C -0.007 176.459 176.519 -0.088 0.000 1.200 248 W CA 0.365 57.664 57.345 -0.077 0.000 1.297 248 W CB 0.240 29.677 29.460 -0.038 0.000 1.140 248 W HN 0.382 nan 8.180 nan 0.000 0.507 249 L N 2.754 123.895 121.223 -0.137 0.000 2.262 249 L HA 0.322 4.664 4.340 0.004 0.000 0.288 249 L C 0.105 176.874 176.870 -0.168 0.000 1.035 249 L CA 0.117 54.821 54.840 -0.227 0.000 0.820 249 L CB 1.187 43.156 42.059 -0.151 0.000 1.204 249 L HN -0.282 nan 8.230 nan 0.000 0.424 250 T N 3.332 117.788 114.554 -0.164 0.000 2.934 250 T HA -0.024 4.328 4.350 0.004 0.000 0.306 250 T C -0.232 174.410 174.700 -0.097 0.000 1.042 250 T CA 0.370 62.398 62.100 -0.120 0.000 1.145 250 T CB -0.002 68.807 68.868 -0.098 0.000 0.982 250 T HN 0.570 nan 8.240 nan 0.000 0.544 251 D N 2.377 122.725 120.400 -0.085 0.000 2.396 251 D HA 0.171 4.813 4.640 0.004 0.000 0.225 251 D C 0.808 177.097 176.300 -0.020 0.000 1.121 251 D CA -0.414 53.559 54.000 -0.046 0.000 0.853 251 D CB 0.718 41.493 40.800 -0.041 0.000 1.043 251 D HN 0.388 nan 8.370 nan 0.000 0.500 252 K N 2.109 122.502 120.400 -0.011 0.000 2.486 252 K HA -0.032 4.291 4.320 0.004 0.000 0.194 252 K C 0.456 177.077 176.600 0.035 0.000 1.033 252 K CA 0.319 56.599 56.287 -0.012 0.000 1.004 252 K CB 0.564 33.072 32.500 0.014 0.000 0.798 252 K HN 0.367 nan 8.250 nan 0.000 0.495 253 D N 1.178 121.612 120.400 0.056 0.000 2.317 253 D HA -0.096 4.547 4.640 0.004 0.000 0.211 253 D C 0.213 176.556 176.300 0.071 0.000 0.966 253 D CA 0.911 54.961 54.000 0.084 0.000 0.876 253 D CB 0.008 40.855 40.800 0.079 0.000 0.927 253 D HN 0.097 nan 8.370 nan 0.000 0.519 254 D N 0.876 121.313 120.400 0.062 0.000 2.494 254 D HA 0.044 4.687 4.640 0.004 0.000 0.217 254 D C -0.184 176.177 176.300 0.101 0.000 1.153 254 D CA -0.314 53.738 54.000 0.086 0.000 0.954 254 D CB -0.060 40.807 40.800 0.110 0.000 1.034 254 D HN -0.123 nan 8.370 nan 0.000 0.518 255 R N 3.028 123.583 120.500 0.091 0.000 4.390 255 R HA 0.149 4.492 4.340 0.004 0.000 0.229 255 R C -0.077 176.320 176.300 0.162 0.000 1.674 255 R CA -0.497 55.692 56.100 0.148 0.000 1.526 255 R CB -0.209 30.094 30.300 0.005 0.000 1.418 255 R HN 0.345 nan 8.270 nan 0.000 0.790 256 C N 2.609 122.022 119.300 0.188 0.000 2.595 256 C HA 0.206 4.669 4.460 0.004 0.000 0.374 256 C C -0.125 174.839 174.990 -0.043 0.000 1.250 256 C CA -0.266 58.803 59.018 0.084 0.000 1.595 256 C CB -1.372 26.432 27.740 0.105 0.000 2.257 256 C HN 0.593 nan 8.230 nan 0.000 0.568 257 N N 3.966 122.576 118.700 -0.150 0.000 2.549 257 N HA 0.512 5.254 4.740 0.004 0.000 0.290 257 N C -0.591 174.782 175.510 -0.228 0.000 1.122 257 N CA -0.064 52.776 53.050 -0.351 0.000 0.885 257 N CB 1.719 39.930 38.487 -0.461 0.000 1.455 257 N HN 0.818 nan 8.380 nan 0.000 0.521 258 A N 3.075 125.764 122.820 -0.218 0.000 2.425 258 A HA 0.305 4.627 4.320 0.004 0.000 0.249 258 A C 0.195 177.648 177.584 -0.218 0.000 1.084 258 A CA -0.387 51.544 52.037 -0.177 0.000 0.781 258 A CB 0.007 18.916 19.000 -0.152 0.000 1.019 258 A HN 0.807 nan 8.150 nan 0.000 0.490 259 N N 2.155 120.741 118.700 -0.191 0.000 2.425 259 N HA 0.402 5.145 4.740 0.004 0.000 0.268 259 N C -2.067 173.302 175.510 -0.235 0.000 0.991 259 N CA -2.032 50.887 53.050 -0.218 0.000 0.931 259 N CB 1.575 39.971 38.487 -0.151 0.000 1.130 259 N HN 0.215 nan 8.380 nan 0.000 0.493 260 P HA -0.032 nan 4.420 nan 0.000 0.219 260 P C 0.964 178.160 177.300 -0.174 0.000 1.146 260 P CA 0.854 63.771 63.100 -0.306 0.000 0.808 260 P CB 0.175 31.575 31.700 -0.501 0.000 0.779 261 G N -0.852 107.859 108.800 -0.148 0.000 2.712 261 G HA2 -0.096 3.866 3.960 0.004 0.000 0.212 261 G HA3 -0.096 3.866 3.960 0.004 0.000 0.212 261 G C 1.373 176.228 174.900 -0.076 0.000 1.142 261 G CA 0.335 45.381 45.100 -0.089 0.000 0.789 261 G HN 0.273 nan 8.290 nan 0.000 0.535 262 K N -0.646 119.700 120.400 -0.089 0.000 2.474 262 K HA 0.100 4.422 4.320 0.004 0.000 0.202 262 K C -0.052 176.506 176.600 -0.070 0.000 1.248 262 K CA 0.213 56.458 56.287 -0.070 0.000 0.946 262 K CB 0.970 33.430 32.500 -0.067 0.000 1.102 262 K HN 0.061 nan 8.250 nan 0.000 0.541 263 T N 4.150 118.651 114.554 -0.088 0.000 2.744 263 T HA 0.284 4.636 4.350 0.004 0.000 0.291 263 T C -2.663 171.992 174.700 -0.075 0.000 0.957 263 T CA -1.626 60.426 62.100 -0.080 0.000 1.002 263 T CB 1.590 70.400 68.868 -0.098 0.000 0.919 263 T HN -0.125 nan 8.240 nan 0.000 0.468 264 P HA 0.093 nan 4.420 nan 0.000 0.269 264 P C 0.098 177.364 177.300 -0.057 0.000 1.209 264 P CA -0.563 62.505 63.100 -0.053 0.000 0.776 264 P CB 0.432 32.108 31.700 -0.040 0.000 0.876 265 V N 5.909 125.788 119.914 -0.058 0.000 2.617 265 V HA -0.077 4.046 4.120 0.004 0.000 0.304 265 V C 0.967 177.037 176.094 -0.041 0.000 1.040 265 V CA 0.641 62.907 62.300 -0.056 0.000 1.149 265 V CB -0.832 30.955 31.823 -0.059 0.000 0.914 265 V HN 0.568 nan 8.190 nan 0.000 0.487 266 M N 3.920 123.496 119.600 -0.040 0.000 2.751 266 M HA -0.153 4.330 4.480 0.004 0.000 0.199 266 M C -0.034 176.247 176.300 -0.032 0.000 0.550 266 M CA 1.129 56.409 55.300 -0.034 0.000 0.640 266 M CB -1.660 30.924 32.600 -0.026 0.000 2.351 266 M HN 0.681 nan 8.290 nan 0.000 0.613 267 K N 0.358 120.736 120.400 -0.036 0.000 2.464 267 K HA 0.555 4.877 4.320 0.004 0.000 0.252 267 K C -2.362 174.218 176.600 -0.033 0.000 1.000 267 K CA -1.435 54.834 56.287 -0.031 0.000 0.951 267 K CB 1.503 33.984 32.500 -0.031 0.000 1.183 267 K HN 0.009 nan 8.250 nan 0.000 0.445 268 P HA 0.045 nan 4.420 nan 0.000 0.268 268 P C -0.477 176.809 177.300 -0.024 0.000 1.204 268 P CA -0.588 62.497 63.100 -0.025 0.000 0.768 268 P CB 0.453 32.146 31.700 -0.012 0.000 0.842 269 L N 4.433 125.638 121.223 -0.030 0.000 2.290 269 L HA 0.491 4.833 4.340 0.004 0.000 0.284 269 L C 0.067 176.932 176.870 -0.007 0.000 1.078 269 L CA 0.533 55.357 54.840 -0.026 0.000 0.815 269 L CB 0.333 42.366 42.059 -0.044 0.000 1.162 269 L HN 0.494 nan 8.230 nan 0.000 0.435 270 T N 1.108 115.663 114.554 0.003 0.000 2.907 270 T HA 0.824 5.177 4.350 0.004 0.000 0.292 270 T C -0.047 174.669 174.700 0.026 0.000 1.043 270 T CA -0.157 61.955 62.100 0.020 0.000 1.003 270 T CB 1.540 70.417 68.868 0.015 0.000 1.084 270 T HN 0.747 nan 8.240 nan 0.000 0.483 271 S N 0.617 116.344 115.700 0.045 0.000 2.721 271 S HA 0.436 4.908 4.470 0.004 0.000 0.296 271 S C 1.118 175.723 174.600 0.007 0.000 1.093 271 S CA -0.515 57.713 58.200 0.047 0.000 0.959 271 S CB 0.906 64.163 63.200 0.094 0.000 1.301 271 S HN 0.906 nan 8.310 nan 0.000 0.550 272 E N -0.631 119.555 120.200 -0.023 0.000 2.150 272 E HA -0.090 4.263 4.350 0.004 0.000 0.193 272 E C 0.728 177.096 176.600 -0.387 0.000 0.985 272 E CA 1.179 57.442 56.400 -0.227 0.000 0.814 272 E CB -0.105 29.400 29.700 -0.325 0.000 0.752 272 E HN 0.742 nan 8.360 nan 0.000 0.466 273 Y N -0.661 119.680 120.300 0.069 0.000 2.452 273 Y HA 0.331 4.884 4.550 0.004 0.000 0.262 273 Y C 0.388 176.346 175.900 0.097 0.000 1.089 273 Y CA -0.342 57.808 58.100 0.084 0.000 1.262 273 Y CB 0.880 39.386 38.460 0.076 0.000 1.236 273 Y HN -0.258 nan 8.280 nan 0.000 0.512 274 K N 0.664 121.197 120.400 0.221 0.000 2.221 274 K HA 0.827 5.149 4.320 0.004 0.000 0.243 274 K C -0.943 175.732 176.600 0.126 0.000 0.968 274 K CA -0.903 55.494 56.287 0.182 0.000 0.846 274 K CB 1.986 34.597 32.500 0.186 0.000 1.141 274 K HN -0.041 nan 8.250 nan 0.000 0.434 275 A N 0.627 123.517 122.820 0.117 0.000 2.455 275 A HA 0.543 4.866 4.320 0.004 0.000 0.300 275 A C -1.316 176.294 177.584 0.043 0.000 1.040 275 A CA -0.594 51.485 52.037 0.069 0.000 0.697 275 A CB 1.886 20.927 19.000 0.069 0.000 1.265 275 A HN 0.425 nan 8.150 nan 0.000 0.407 276 S N 0.877 116.575 115.700 -0.004 0.000 2.647 276 S HA 0.758 5.231 4.470 0.004 0.000 0.300 276 S C -0.808 173.758 174.600 -0.057 0.000 1.129 276 S CA -0.205 57.965 58.200 -0.050 0.000 1.029 276 S CB 0.978 64.108 63.200 -0.117 0.000 1.007 276 S HN 0.813 nan 8.310 nan 0.000 0.484 277 T N 5.569 120.090 114.554 -0.055 0.000 2.841 277 T HA 0.444 4.796 4.350 0.004 0.000 0.285 277 T C -0.492 174.168 174.700 -0.067 0.000 0.991 277 T CA -0.575 61.492 62.100 -0.056 0.000 0.966 277 T CB 0.770 69.612 68.868 -0.043 0.000 0.962 277 T HN 0.534 nan 8.240 nan 0.000 0.438 278 I N 3.214 123.739 120.570 -0.075 0.000 2.308 278 I HA 0.257 4.429 4.170 0.004 0.000 0.293 278 I C 1.361 177.438 176.117 -0.065 0.000 1.078 278 I CA -0.321 60.933 61.300 -0.076 0.000 1.292 278 I CB 0.286 38.225 38.000 -0.102 0.000 1.423 278 I HN 0.827 nan 8.210 nan 0.000 0.493 279 A N 6.553 129.332 122.820 -0.068 0.000 2.123 279 A HA -0.019 4.303 4.320 0.004 0.000 0.214 279 A C 0.444 178.046 177.584 0.030 0.000 1.152 279 A CA 0.845 52.854 52.037 -0.046 0.000 0.728 279 A CB 0.111 19.063 19.000 -0.081 0.000 0.814 279 A HN 0.662 nan 8.150 nan 0.000 0.464 280 Y N -1.148 119.044 120.300 -0.181 0.000 2.521 280 Y HA 0.502 5.054 4.550 0.004 0.000 0.328 280 Y C -1.516 174.266 175.900 -0.197 0.000 1.151 280 Y CA -1.279 56.718 58.100 -0.171 0.000 1.054 280 Y CB 0.969 39.310 38.460 -0.198 0.000 1.338 280 Y HN 0.023 nan 8.280 nan 0.000 0.453 281 K N 4.972 124.874 120.400 -0.831 0.000 2.426 281 K HA 0.764 5.086 4.320 0.004 0.000 0.251 281 K C -2.168 173.966 176.600 -0.776 0.000 0.941 281 K CA -1.148 54.764 56.287 -0.625 0.000 0.808 281 K CB 3.017 35.349 32.500 -0.280 0.000 1.265 281 K HN 0.515 nan 8.250 nan 0.000 0.432 282 L N 2.778 123.857 121.223 -0.240 0.000 2.505 282 L HA 0.447 4.790 4.340 0.004 0.000 0.266 282 L C -2.889 174.115 176.870 0.223 0.000 0.954 282 L CA -1.726 53.143 54.840 0.049 0.000 0.852 282 L CB 1.978 44.259 42.059 0.370 0.000 1.282 282 L HN 0.361 nan 8.230 nan 0.000 0.403 283 P HA 0.069 nan 4.420 nan 0.000 0.266 283 P C 0.434 177.921 177.300 0.311 0.000 1.195 283 P CA 0.152 63.382 63.100 0.217 0.000 0.768 283 P CB 0.300 32.088 31.700 0.147 0.000 0.838 284 F N 3.971 124.042 119.950 0.202 0.000 2.120 284 F HA -0.301 4.228 4.527 0.004 0.000 0.300 284 F C 2.102 177.993 175.800 0.152 0.000 1.095 284 F CA 2.309 60.426 58.000 0.195 0.000 1.249 284 F CB -0.522 38.529 39.000 0.085 0.000 0.995 284 F HN 0.361 nan 8.300 nan 0.000 0.480 285 A N -0.882 122.100 122.820 0.269 0.000 2.121 285 A HA -0.154 4.169 4.320 0.004 0.000 0.218 285 A C 1.712 179.330 177.584 0.057 0.000 1.154 285 A CA 1.733 53.855 52.037 0.141 0.000 0.679 285 A CB -0.679 18.405 19.000 0.141 0.000 0.795 285 A HN 0.471 nan 8.150 nan 0.000 0.458 286 D N -1.873 118.581 120.400 0.091 0.000 2.339 286 D HA 0.110 4.752 4.640 0.004 0.000 0.217 286 D C -0.334 175.978 176.300 0.021 0.000 1.050 286 D CA -0.011 54.027 54.000 0.064 0.000 0.856 286 D CB 0.037 40.899 40.800 0.103 0.000 0.922 286 D HN 0.451 nan 8.370 nan 0.000 0.518 287 F N 2.356 122.219 119.950 -0.146 0.000 2.424 287 F HA 0.259 4.789 4.527 0.005 0.000 0.356 287 F C -2.167 173.413 175.800 -0.366 0.000 1.110 287 F CA -2.252 55.602 58.000 -0.243 0.000 1.161 287 F CB 1.062 39.926 39.000 -0.227 0.000 1.115 287 F HN -0.269 nan 8.300 nan 0.000 0.507 288 P HA 0.081 nan 4.420 nan 0.000 0.268 288 P C -1.274 175.836 177.300 -0.316 0.000 1.205 288 P CA -0.116 62.697 63.100 -0.479 0.000 0.771 288 P CB 0.614 31.833 31.700 -0.801 0.000 0.858 289 K N 1.709 121.946 120.400 -0.272 0.000 2.221 289 K HA 0.289 4.611 4.320 0.004 0.000 0.243 289 K C -0.031 176.333 176.600 -0.392 0.000 0.968 289 K CA -0.612 55.497 56.287 -0.298 0.000 0.846 289 K CB 0.515 32.893 32.500 -0.203 0.000 1.141 289 K HN 0.398 nan 8.250 nan 0.000 0.434 290 D N -0.272 119.763 120.400 -0.609 0.000 2.772 290 D HA -0.168 4.474 4.640 0.004 0.000 0.233 290 D C -0.241 175.621 176.300 -0.729 0.000 1.143 290 D CA 0.971 54.546 54.000 -0.708 0.000 0.700 290 D CB -1.502 39.178 40.800 -0.200 0.000 1.076 290 D HN 0.698 nan 8.370 nan 0.000 0.430 291 C N -3.718 114.979 119.300 -1.005 0.000 3.285 291 C HA 0.690 5.152 4.460 0.004 0.000 0.325 291 C C -0.556 174.194 174.990 -0.400 0.000 1.304 291 C CA -1.615 57.138 59.018 -0.442 0.000 1.319 291 C CB 0.765 28.410 27.740 -0.160 0.000 1.640 291 C HN 0.208 nan 8.230 nan 0.000 0.477 292 W N 1.692 123.071 121.300 0.132 0.000 2.311 292 W HA 0.658 5.321 4.660 0.004 0.000 0.310 292 W C -0.059 176.481 176.519 0.035 0.000 1.274 292 W CA -0.361 57.096 57.345 0.186 0.000 1.215 292 W CB 0.820 30.513 29.460 0.387 0.000 1.227 292 W HN 0.510 nan 8.180 nan 0.000 0.523 293 I N 3.497 124.161 120.570 0.156 0.000 2.404 293 I HA 0.280 4.452 4.170 0.004 0.000 0.293 293 I C 0.012 176.042 176.117 -0.145 0.000 0.992 293 I CA -0.608 60.624 61.300 -0.113 0.000 1.149 293 I CB 1.614 39.346 38.000 -0.447 0.000 1.315 293 I HN 0.176 nan 8.210 nan 0.000 0.446 294 T N 6.108 120.549 114.554 -0.189 0.000 2.758 294 T HA 0.503 4.856 4.350 0.004 0.000 0.285 294 T C -0.557 173.918 174.700 -0.376 0.000 0.981 294 T CA -0.267 61.728 62.100 -0.175 0.000 0.965 294 T CB 0.334 69.212 68.868 0.017 0.000 0.927 294 T HN 0.076 nan 8.240 nan 0.000 0.448 295 F N 2.527 122.338 119.950 -0.230 0.000 2.420 295 F HA 0.508 5.037 4.527 0.004 0.000 0.342 295 F C 1.039 176.813 175.800 -0.043 0.000 1.113 295 F CA -0.972 56.949 58.000 -0.132 0.000 1.059 295 F CB 1.213 40.078 39.000 -0.225 0.000 1.128 295 F HN 0.204 nan 8.300 nan 0.000 0.475 296 R N 2.471 123.121 120.500 0.250 0.000 2.343 296 R HA 0.701 5.044 4.340 0.004 0.000 0.320 296 R C -1.550 174.916 176.300 0.278 0.000 0.956 296 R CA -0.766 55.461 56.100 0.211 0.000 0.836 296 R CB 1.979 32.344 30.300 0.108 0.000 1.151 296 R HN 0.395 nan 8.270 nan 0.000 0.450 297 V N 2.917 123.021 119.914 0.316 0.000 2.487 297 V HA 0.235 4.357 4.120 0.004 0.000 0.298 297 V C -0.819 175.426 176.094 0.251 0.000 1.028 297 V CA -0.906 61.567 62.300 0.289 0.000 0.860 297 V CB 1.568 33.573 31.823 0.303 0.000 0.991 297 V HN 0.720 nan 8.190 nan 0.000 0.427 298 H N 4.814 123.924 119.070 0.067 0.000 2.481 298 H HA 0.728 5.286 4.556 0.004 0.000 0.333 298 H C -1.000 174.260 175.328 -0.113 0.000 1.066 298 H CA -0.543 55.510 56.048 0.007 0.000 1.209 298 H CB 1.309 31.063 29.762 -0.013 0.000 1.445 298 H HN 0.603 nan 8.280 nan 0.000 0.488 299 I N 4.612 124.750 120.570 -0.720 0.000 2.418 299 I HA 0.184 4.357 4.170 0.004 0.000 0.287 299 I C -0.749 174.881 176.117 -0.812 0.000 1.008 299 I CA -0.886 59.940 61.300 -0.790 0.000 1.104 299 I CB 1.707 39.007 38.000 -1.166 0.000 1.264 299 I HN 0.575 nan 8.210 nan 0.000 0.438 300 D N 6.351 126.470 120.400 -0.467 0.000 2.396 300 D HA 0.169 4.812 4.640 0.004 0.000 0.225 300 D C -0.635 175.525 176.300 -0.232 0.000 1.121 300 D CA -0.139 53.732 54.000 -0.214 0.000 0.853 300 D CB 0.734 41.529 40.800 -0.009 0.000 1.043 300 D HN 0.245 nan 8.370 nan 0.000 0.500 301 W N 1.562 122.846 121.300 -0.028 0.000 2.210 301 W HA 0.055 4.717 4.660 0.004 0.000 0.330 301 W C 1.234 177.742 176.519 -0.018 0.000 1.334 301 W CA -0.291 57.039 57.345 -0.024 0.000 1.227 301 W CB 0.337 29.852 29.460 0.092 0.000 1.178 301 W HN 0.086 nan 8.180 nan 0.000 0.560 302 T N 2.679 117.342 114.554 0.181 0.000 2.934 302 T HA 0.099 4.451 4.350 0.004 0.000 0.306 302 T C -0.017 174.584 174.700 -0.165 0.000 1.042 302 T CA -0.338 61.702 62.100 -0.100 0.000 1.145 302 T CB 0.252 68.931 68.868 -0.315 0.000 0.982 302 T HN 0.121 nan 8.240 nan 0.000 0.544 303 V N 4.563 124.360 119.914 -0.196 0.000 2.407 303 V HA 0.375 4.497 4.120 0.004 0.000 0.278 303 V C -0.650 175.321 176.094 -0.206 0.000 1.037 303 V CA -0.678 61.572 62.300 -0.082 0.000 0.900 303 V CB 0.296 32.127 31.823 0.014 0.000 0.983 303 V HN 0.732 nan 8.190 nan 0.000 0.459 304 Y N 1.578 121.965 120.300 0.144 0.000 2.528 304 Y HA 0.583 5.136 4.550 0.004 0.000 0.335 304 Y C 1.291 177.245 175.900 0.090 0.000 1.093 304 Y CA -0.679 57.501 58.100 0.134 0.000 1.134 304 Y CB 1.584 40.153 38.460 0.182 0.000 1.253 304 Y HN 0.615 nan 8.280 nan 0.000 0.478 305 G N 1.307 110.241 108.800 0.223 0.000 3.379 305 G HA2 0.192 4.154 3.960 0.004 0.000 0.253 305 G HA3 0.192 4.154 3.960 0.004 0.000 0.253 305 G C 0.273 175.160 174.900 -0.022 0.000 1.262 305 G CA -0.104 45.046 45.100 0.083 0.000 0.959 305 G HN 0.697 nan 8.290 nan 0.000 0.524 306 K N -0.969 119.428 120.400 -0.005 0.000 1.779 306 K HA -0.309 4.014 4.320 0.004 0.000 0.128 306 K C 1.336 177.521 176.600 -0.691 0.000 1.288 306 K CA 1.870 57.903 56.287 -0.423 0.000 0.398 306 K CB -0.808 31.358 32.500 -0.558 0.000 0.609 306 K HN 0.235 nan 8.250 nan 0.000 0.874 307 E N 0.688 120.250 120.200 -1.063 0.000 2.265 307 E HA -0.089 4.264 4.350 0.004 0.000 0.196 307 E C 1.737 178.161 176.600 -0.293 0.000 0.996 307 E CA 1.330 57.226 56.400 -0.840 0.000 0.832 307 E CB -0.086 29.212 29.700 -0.670 0.000 0.756 307 E HN 0.504 nan 8.360 nan 0.000 0.491 308 A N 0.505 123.209 122.820 -0.193 0.000 2.066 308 A HA -0.132 4.190 4.320 0.004 0.000 0.218 308 A C 0.649 178.254 177.584 0.034 0.000 1.157 308 A CA 0.956 52.960 52.037 -0.054 0.000 0.670 308 A CB -0.205 18.771 19.000 -0.039 0.000 0.804 308 A HN 0.270 nan 8.150 nan 0.000 0.453 309 E N -0.742 119.499 120.200 0.068 0.000 2.971 309 E HA -0.178 4.175 4.350 0.004 0.000 0.278 309 E C 0.163 176.887 176.600 0.206 0.000 1.009 309 E CA 0.586 57.099 56.400 0.188 0.000 0.862 309 E CB -2.518 27.327 29.700 0.242 0.000 1.436 309 E HN 0.836 nan 8.360 nan 0.000 0.434 310 T N -1.684 112.962 114.554 0.155 0.000 2.874 310 T HA 0.532 4.884 4.350 0.004 0.000 0.281 310 T C 0.548 175.349 174.700 0.168 0.000 0.994 310 T CA -0.847 61.332 62.100 0.132 0.000 1.015 310 T CB 1.376 70.289 68.868 0.075 0.000 1.028 310 T HN 0.073 nan 8.240 nan 0.000 0.523 311 I N 3.063 123.696 120.570 0.104 0.000 2.291 311 I HA 0.151 4.324 4.170 0.004 0.000 0.290 311 I C 1.228 177.346 176.117 0.002 0.000 1.050 311 I CA -0.507 60.811 61.300 0.031 0.000 1.245 311 I CB 0.608 38.618 38.000 0.015 0.000 1.405 311 I HN 0.588 nan 8.210 nan 0.000 0.478 312 V N 5.720 125.626 119.914 -0.013 0.000 2.407 312 V HA -0.034 4.089 4.120 0.004 0.000 0.245 312 V C 0.956 177.038 176.094 -0.018 0.000 1.041 312 V CA 1.274 63.573 62.300 -0.002 0.000 1.040 312 V CB -0.271 31.561 31.823 0.014 0.000 0.671 312 V HN 0.735 nan 8.190 nan 0.000 0.455 313 K N -0.062 120.309 120.400 -0.049 0.000 2.550 313 K HA 0.393 4.715 4.320 0.004 0.000 0.252 313 K C -3.107 173.450 176.600 -0.073 0.000 0.943 313 K CA -1.754 54.509 56.287 -0.040 0.000 0.806 313 K CB 2.716 35.208 32.500 -0.015 0.000 1.289 313 K HN -0.082 nan 8.250 nan 0.000 0.435 314 P HA 0.155 nan 4.420 nan 0.000 0.272 314 P C -0.367 176.900 177.300 -0.054 0.000 1.240 314 P CA -0.313 62.752 63.100 -0.059 0.000 0.791 314 P CB 0.799 32.478 31.700 -0.035 0.000 0.978 315 G N 0.410 109.175 108.800 -0.058 0.000 2.568 315 G HA2 0.658 4.621 3.960 0.004 0.000 0.293 315 G HA3 0.658 4.621 3.960 0.004 0.000 0.293 315 G C -1.086 173.771 174.900 -0.070 0.000 1.347 315 G CA -0.377 44.685 45.100 -0.063 0.000 1.039 315 G HN 0.486 nan 8.290 nan 0.000 0.523 316 M N 0.113 119.652 119.600 -0.103 0.000 2.371 316 M HA 0.544 5.026 4.480 0.004 0.000 0.287 316 M C -2.310 173.915 176.300 -0.124 0.000 1.149 316 M CA -0.760 54.496 55.300 -0.074 0.000 0.929 316 M CB 1.919 34.516 32.600 -0.004 0.000 1.683 316 M HN 0.476 nan 8.290 nan 0.000 0.470 317 L N 4.350 125.512 121.223 -0.102 0.000 2.385 317 L HA 0.677 5.020 4.340 0.004 0.000 0.273 317 L C -1.719 175.132 176.870 -0.032 0.000 0.990 317 L CA 0.155 54.920 54.840 -0.125 0.000 0.821 317 L CB 1.876 43.831 42.059 -0.174 0.000 1.279 317 L HN 0.771 nan 8.230 nan 0.000 0.412 318 D N 3.054 123.473 120.400 0.031 0.000 2.787 318 D HA 0.716 5.358 4.640 0.004 0.000 0.246 318 D C -1.718 174.667 176.300 0.143 0.000 1.150 318 D CA -0.166 53.899 54.000 0.108 0.000 0.864 318 D CB 2.089 42.983 40.800 0.156 0.000 1.481 318 D HN 0.336 nan 8.370 nan 0.000 0.509 319 V N 3.821 123.840 119.914 0.176 0.000 2.686 319 V HA 0.574 4.696 4.120 0.004 0.000 0.306 319 V C -0.253 175.989 176.094 0.247 0.000 1.065 319 V CA -0.844 61.592 62.300 0.226 0.000 0.894 319 V CB 1.990 33.939 31.823 0.210 0.000 1.004 319 V HN 0.502 nan 8.190 nan 0.000 0.424 320 R N 3.540 124.174 120.500 0.223 0.000 2.711 320 R HA 0.758 5.101 4.340 0.004 0.000 0.284 320 R C -0.845 175.555 176.300 0.166 0.000 0.968 320 R CA -0.763 55.415 56.100 0.130 0.000 0.924 320 R CB 2.501 32.792 30.300 -0.015 0.000 1.162 320 R HN 0.731 nan 8.270 nan 0.000 0.465 321 M N 2.554 122.187 119.600 0.055 0.000 2.106 321 M HA 0.320 4.802 4.480 0.004 0.000 0.288 321 M C -1.848 174.393 176.300 -0.099 0.000 0.941 321 M CA -0.586 54.652 55.300 -0.103 0.000 0.934 321 M CB 1.485 34.085 32.600 0.001 0.000 1.551 321 M HN 0.453 nan 8.290 nan 0.000 0.437 322 D N 5.557 125.869 120.400 -0.146 0.000 2.362 322 D HA 0.671 5.313 4.640 0.004 0.000 0.247 322 D C -1.295 174.999 176.300 -0.010 0.000 1.050 322 D CA 0.373 54.295 54.000 -0.129 0.000 0.839 322 D CB 1.370 42.111 40.800 -0.098 0.000 1.283 322 D HN 0.634 nan 8.370 nan 0.000 0.477 331 S N 2.810 118.366 115.700 -0.240 0.000 2.605 331 S HA 0.743 5.215 4.470 0.004 0.000 0.308 331 S C -0.894 173.635 174.600 -0.118 0.000 1.113 331 S CA -0.743 57.350 58.200 -0.178 0.000 1.049 331 S CB 1.202 64.323 63.200 -0.132 0.000 1.001 331 S HN 0.837 nan 8.310 nan 0.000 0.480 332 K N 3.413 123.769 120.400 -0.072 0.000 2.235 332 K HA 0.252 4.575 4.320 0.004 0.000 0.266 332 K C -0.844 175.794 176.600 0.062 0.000 0.980 332 K CA -0.740 55.553 56.287 0.010 0.000 0.849 332 K CB 1.050 33.582 32.500 0.054 0.000 1.098 332 K HN 0.685 nan 8.250 nan 0.000 0.445 333 H N 4.637 123.686 119.070 -0.035 0.000 2.820 333 H HA 0.138 4.696 4.556 0.004 0.000 0.248 333 H C 1.110 176.396 175.328 -0.070 0.000 1.714 333 H CA -0.624 55.402 56.048 -0.037 0.000 1.334 333 H CB -0.514 29.233 29.762 -0.025 0.000 1.693 333 H HN 0.638 nan 8.280 nan 0.000 0.548 334 I N 0.243 120.807 120.570 -0.011 0.000 2.546 334 I HA 0.033 4.205 4.170 0.004 0.000 0.255 334 I C -0.246 175.698 176.117 -0.290 0.000 1.163 334 I CA 0.376 61.464 61.300 -0.354 0.000 1.457 334 I CB 0.272 37.702 38.000 -0.950 0.000 1.092 334 I HN 0.024 nan 8.210 nan 0.000 0.434 335 V N 2.753 122.585 119.914 -0.138 0.000 2.409 335 V HA 0.276 4.398 4.120 0.004 0.000 0.290 335 V C -1.119 174.875 176.094 -0.167 0.000 1.017 335 V CA -0.508 61.723 62.300 -0.115 0.000 0.841 335 V CB 1.336 33.112 31.823 -0.079 0.000 1.003 335 V HN 0.148 nan 8.190 nan 0.000 0.426 336 D N 5.374 125.587 120.400 -0.311 0.000 2.479 336 D HA 0.170 4.812 4.640 0.004 0.000 0.218 336 D C 0.625 176.805 176.300 -0.199 0.000 1.131 336 D CA -0.101 53.578 54.000 -0.535 0.000 0.916 336 D CB -0.084 40.351 40.800 -0.608 0.000 1.022 336 D HN 0.551 nan 8.370 nan 0.000 0.515 337 N N 2.992 121.652 118.700 -0.066 0.000 2.686 337 N HA -0.192 4.550 4.740 0.004 0.000 0.261 337 N C -0.782 174.701 175.510 -0.045 0.000 1.001 337 N CA 0.636 53.673 53.050 -0.022 0.000 0.764 337 N CB -0.221 38.262 38.487 -0.007 0.000 0.898 337 N HN 0.618 nan 8.380 nan 0.000 0.544 338 E N 0.959 121.127 120.200 -0.053 0.000 2.194 338 E HA 0.100 4.453 4.350 0.004 0.000 0.284 338 E C 0.646 177.216 176.600 -0.050 0.000 1.035 338 E CA -0.352 56.015 56.400 -0.054 0.000 0.836 338 E CB 1.454 31.118 29.700 -0.060 0.000 1.070 338 E HN 0.183 nan 8.360 nan 0.000 0.401 339 K N 3.668 124.044 120.400 -0.041 0.000 2.447 339 K HA 0.185 4.508 4.320 0.004 0.000 0.281 339 K C -0.378 176.198 176.600 -0.041 0.000 1.031 339 K CA 0.263 56.527 56.287 -0.038 0.000 1.019 339 K CB 0.296 32.779 32.500 -0.029 0.000 0.918 339 K HN 0.524 nan 8.250 nan 0.000 0.476 340 I N 4.150 124.692 120.570 -0.047 0.000 2.908 340 I HA 0.192 4.364 4.170 0.004 0.000 0.300 340 I C -1.486 174.611 176.117 -0.033 0.000 1.385 340 I CA -0.896 60.377 61.300 -0.044 0.000 1.004 340 I CB 1.576 39.536 38.000 -0.067 0.000 1.309 340 I HN 0.519 nan 8.210 nan 0.000 0.449 341 L N 7.061 128.281 121.223 -0.004 0.000 2.290 341 L HA 0.561 4.903 4.340 0.004 0.000 0.284 341 L C -0.588 176.320 176.870 0.064 0.000 1.078 341 L CA -0.260 54.602 54.840 0.037 0.000 0.815 341 L CB 1.231 43.338 42.059 0.079 0.000 1.162 341 L HN 0.423 nan 8.230 nan 0.000 0.435 342 I N 3.358 123.991 120.570 0.104 0.000 2.599 342 I HA 0.678 4.850 4.170 0.004 0.000 0.285 342 I C -0.241 176.080 176.117 0.341 0.000 1.168 342 I CA 0.173 61.548 61.300 0.125 0.000 1.060 342 I CB 1.375 39.324 38.000 -0.085 0.000 1.249 342 I HN 0.732 nan 8.210 nan 0.000 0.442 343 G N 6.520 115.568 108.800 0.413 0.000 2.325 343 G HA2 0.193 4.155 3.960 0.004 0.000 0.285 343 G HA3 0.193 4.155 3.960 0.004 0.000 0.285 343 G C -1.797 173.379 174.900 0.460 0.000 1.303 343 G CA -1.076 44.326 45.100 0.503 0.000 0.970 343 G HN 0.635 nan 8.290 nan 0.000 0.490 344 R N -0.368 120.383 120.500 0.418 0.000 2.651 344 R HA 0.417 4.760 4.340 0.004 0.000 0.278 344 R C -0.893 175.196 176.300 -0.350 0.000 1.010 344 R CA -1.055 55.024 56.100 -0.034 0.000 0.896 344 R CB 1.765 32.111 30.300 0.077 0.000 1.211 344 R HN 0.434 nan 8.270 nan 0.000 0.456 345 N N 2.155 120.448 118.700 -0.678 0.000 2.671 345 N HA 0.032 4.774 4.740 0.004 0.000 0.274 345 N C -1.288 174.193 175.510 -0.047 0.000 1.188 345 N CA 0.556 53.396 53.050 -0.350 0.000 1.065 345 N CB 0.070 38.427 38.487 -0.217 0.000 1.415 345 N HN 0.423 nan 8.380 nan 0.000 0.511 346 D N 0.314 120.700 120.400 -0.023 0.000 2.493 346 D HA 0.114 4.757 4.640 0.004 0.000 0.239 346 D C 0.890 177.210 176.300 0.034 0.000 1.049 346 D CA -0.481 53.443 54.000 -0.127 0.000 1.008 346 D CB 1.311 42.000 40.800 -0.185 0.000 1.398 346 D HN 0.216 nan 8.370 nan 0.000 0.513 347 E N -0.128 120.061 120.200 -0.018 0.000 2.106 347 E HA -0.059 4.293 4.350 0.004 0.000 0.192 347 E C -0.207 176.366 176.600 -0.045 0.000 0.984 347 E CA 1.198 57.630 56.400 0.053 0.000 0.806 347 E CB 0.275 29.994 29.700 0.032 0.000 0.750 347 E HN 0.355 nan 8.360 nan 0.000 0.458 348 D N -1.345 118.984 120.400 -0.117 0.000 2.437 348 D HA 0.325 4.968 4.640 0.004 0.000 0.259 348 D C 0.383 176.473 176.300 -0.351 0.000 1.118 348 D CA 0.090 53.996 54.000 -0.157 0.000 1.017 348 D CB 1.408 42.187 40.800 -0.035 0.000 1.120 348 D HN 0.222 nan 8.370 nan 0.000 0.541 349 G N -0.937 107.604 108.800 -0.432 0.000 3.075 349 G HA2 0.471 4.434 3.960 0.004 0.000 0.156 349 G HA3 0.471 4.434 3.960 0.004 0.000 0.156 349 G C -1.251 173.100 174.900 -0.915 0.000 1.403 349 G CA -0.094 44.514 45.100 -0.820 0.000 1.033 349 G HN 0.420 nan 8.290 nan 0.000 0.589 350 Y N -1.340 118.848 120.300 -0.187 0.000 2.524 350 Y HA 0.575 5.128 4.550 0.004 0.000 0.347 350 Y C -0.755 175.251 175.900 0.177 0.000 1.005 350 Y CA -1.084 56.953 58.100 -0.105 0.000 1.025 350 Y CB 2.017 40.171 38.460 -0.510 0.000 1.275 350 Y HN 0.726 nan 8.280 nan 0.000 0.460 351 Y N -0.248 120.196 120.300 0.241 0.000 2.581 351 Y HA 0.760 5.312 4.550 0.004 0.000 0.345 351 Y C -1.758 174.274 175.900 0.220 0.000 1.036 351 Y CA -2.117 56.129 58.100 0.243 0.000 1.042 351 Y CB 1.598 40.133 38.460 0.126 0.000 1.289 351 Y HN 0.550 nan 8.280 nan 0.000 0.471 352 F N 2.849 122.813 119.950 0.024 0.000 2.399 352 F HA 0.655 5.185 4.527 0.004 0.000 0.334 352 F C -0.869 174.766 175.800 -0.276 0.000 1.097 352 F CA -0.556 57.186 58.000 -0.431 0.000 1.076 352 F CB 1.080 39.768 39.000 -0.520 0.000 1.162 352 F HN 0.561 nan 8.300 nan 0.000 0.495 353 K N 6.102 125.769 120.400 -1.222 0.000 2.426 353 K HA 0.490 4.813 4.320 0.004 0.000 0.251 353 K C -1.577 174.232 176.600 -1.317 0.000 0.941 353 K CA -0.807 54.969 56.287 -0.852 0.000 0.808 353 K CB 2.537 34.799 32.500 -0.397 0.000 1.265 353 K HN 0.496 nan 8.250 nan 0.000 0.432 354 F N -1.202 118.244 119.950 -0.839 0.000 2.629 354 F HA 0.874 5.403 4.527 0.004 0.000 0.316 354 F C 0.088 175.443 175.800 -0.742 0.000 1.081 354 F CA -1.238 56.309 58.000 -0.755 0.000 0.954 354 F CB 1.079 39.726 39.000 -0.587 0.000 1.337 354 F HN 0.743 nan 8.300 nan 0.000 0.474 355 G N 0.803 109.262 108.800 -0.567 0.000 2.233 355 G HA2 0.196 4.158 3.960 0.004 0.000 0.162 355 G HA3 0.196 4.158 3.960 0.004 0.000 0.162 355 G C -2.025 172.678 174.900 -0.329 0.000 1.327 355 G CA -0.445 43.931 45.100 -1.207 0.000 1.187 355 G HN 0.829 nan 8.290 nan 0.000 0.479 356 I N 0.790 121.259 120.570 -0.168 0.000 2.410 356 I HA 0.464 4.637 4.170 0.004 0.000 0.286 356 I C -1.367 174.867 176.117 0.195 0.000 1.009 356 I CA -0.694 60.664 61.300 0.096 0.000 1.111 356 I CB 1.990 40.012 38.000 0.036 0.000 1.262 356 I HN 0.489 nan 8.210 nan 0.000 0.443 357 Y N 7.114 127.460 120.300 0.076 0.000 2.447 357 Y HA 0.430 4.982 4.550 0.003 0.000 0.325 357 Y C -0.360 175.607 175.900 0.112 0.000 0.976 357 Y CA -1.432 56.715 58.100 0.078 0.000 1.280 357 Y CB 0.901 39.403 38.460 0.069 0.000 1.104 357 Y HN 0.513 nan 8.280 nan 0.000 0.486 358 R N 6.017 126.548 120.500 0.052 0.000 2.196 358 R HA 0.622 4.965 4.340 0.004 0.000 0.340 358 R C -1.080 175.132 176.300 -0.147 0.000 1.043 358 R CA -0.338 55.756 56.100 -0.011 0.000 0.883 358 R CB 0.186 30.515 30.300 0.049 0.000 1.078 358 R HN 0.506 nan 8.270 nan 0.000 0.462 359 V N 1.009 120.823 119.914 -0.168 0.000 3.145 359 V HA 0.818 4.941 4.120 0.004 0.000 0.311 359 V C 0.727 176.779 176.094 -0.071 0.000 1.238 359 V CA -0.260 61.917 62.300 -0.205 0.000 1.066 359 V CB 1.378 33.003 31.823 -0.329 0.000 1.144 359 V HN 0.831 nan 8.190 nan 0.000 0.465 360 G N 0.465 109.236 108.800 -0.047 0.000 2.160 360 G HA2 -0.236 3.727 3.960 0.004 0.000 0.251 360 G HA3 -0.236 3.727 3.960 0.004 0.000 0.251 360 G C 0.264 175.165 174.900 0.001 0.000 1.008 360 G CA 1.183 46.275 45.100 -0.015 0.000 0.724 360 G HN 2.162 nan 8.290 nan 0.000 0.514 361 D N -1.018 119.386 120.400 0.007 0.000 2.689 361 D HA -0.144 4.498 4.640 0.004 0.000 0.237 361 D C 0.296 176.603 176.300 0.011 0.000 1.148 361 D CA 1.800 55.810 54.000 0.018 0.000 0.656 361 D CB -1.106 39.711 40.800 0.028 0.000 1.050 361 D HN 1.061 nan 8.370 nan 0.000 0.426 362 S N -0.754 114.950 115.700 0.007 0.000 2.509 362 S HA 0.667 5.140 4.470 0.004 0.000 0.297 362 S C 0.966 175.573 174.600 0.012 0.000 1.118 362 S CA 0.223 58.427 58.200 0.008 0.000 1.074 362 S CB 1.431 64.638 63.200 0.011 0.000 1.038 362 S HN 0.385 nan 8.310 nan 0.000 0.498 363 T N 0.794 115.353 114.554 0.009 0.000 3.200 363 T HA 0.296 4.648 4.350 0.004 0.000 0.284 363 T C -0.012 174.689 174.700 0.002 0.000 1.009 363 T CA -0.275 61.831 62.100 0.011 0.000 0.907 363 T CB -0.310 68.564 68.868 0.011 0.000 1.120 363 T HN 0.337 nan 8.240 nan 0.000 0.534 364 V N 3.743 123.656 119.914 -0.003 0.000 2.585 364 V HA 0.236 4.359 4.120 0.004 0.000 0.296 364 V C -2.025 174.063 176.094 -0.011 0.000 1.035 364 V CA -1.484 60.807 62.300 -0.015 0.000 1.084 364 V CB 0.400 32.206 31.823 -0.028 0.000 0.953 364 V HN 0.310 nan 8.190 nan 0.000 0.483 365 P HA 0.164 nan 4.420 nan 0.000 0.267 365 P C -0.824 176.458 177.300 -0.029 0.000 1.200 365 P CA 0.144 63.230 63.100 -0.023 0.000 0.772 365 P CB 0.515 32.194 31.700 -0.034 0.000 0.855 366 V N 2.540 122.427 119.914 -0.044 0.000 2.686 366 V HA 0.528 4.651 4.120 0.004 0.000 0.306 366 V C -0.548 175.433 176.094 -0.187 0.000 1.065 366 V CA -0.345 61.898 62.300 -0.095 0.000 0.894 366 V CB 2.168 33.939 31.823 -0.087 0.000 1.004 366 V HN 0.741 nan 8.190 nan 0.000 0.424 367 C N 6.497 125.655 119.300 -0.236 0.000 2.871 367 C HA 0.899 5.361 4.460 0.004 0.000 0.378 367 C C -1.642 173.249 174.990 -0.165 0.000 1.052 367 C CA -0.466 58.415 59.018 -0.228 0.000 1.250 367 C CB 0.583 28.277 27.740 -0.075 0.000 1.689 367 C HN 1.016 nan 8.230 nan 0.000 0.506 368 Y N 2.861 123.208 120.300 0.079 0.000 2.750 368 Y HA 0.693 5.246 4.550 0.006 0.000 0.335 368 Y C -1.054 174.897 175.900 0.085 0.000 1.252 368 Y CA -1.384 56.743 58.100 0.046 0.000 1.064 368 Y CB 0.291 38.740 38.460 -0.019 0.000 1.321 368 Y HN 0.531 nan 8.280 nan 0.000 0.451 369 N N 0.085 118.964 118.700 0.298 0.000 2.335 369 N HA 0.814 5.556 4.740 0.004 0.000 0.304 369 N C -1.663 173.993 175.510 0.245 0.000 1.135 369 N CA -0.592 52.600 53.050 0.237 0.000 0.817 369 N CB 2.058 40.577 38.487 0.054 0.000 1.294 369 N HN 0.692 nan 8.380 nan 0.000 0.497 370 L N 0.591 121.990 121.223 0.294 0.000 2.393 370 L HA 0.983 5.325 4.340 0.004 0.000 0.260 370 L C -0.600 176.385 176.870 0.192 0.000 1.002 370 L CA -0.656 54.231 54.840 0.078 0.000 0.818 370 L CB 2.037 43.590 42.059 -0.843 0.000 1.369 370 L HN 0.688 nan 8.230 nan 0.000 0.412 371 A N 0.253 123.156 122.820 0.137 0.000 2.540 371 A HA 0.673 4.996 4.320 0.004 0.000 0.291 371 A C 0.074 177.708 177.584 0.084 0.000 1.083 371 A CA -0.017 52.058 52.037 0.063 0.000 0.650 371 A CB 0.856 19.536 19.000 -0.533 0.000 1.292 371 A HN 1.368 nan 8.150 nan 0.000 0.435 372 G N -1.493 107.422 108.800 0.191 0.000 2.198 372 G HA2 -0.124 3.839 3.960 0.004 0.000 0.257 372 G HA3 -0.124 3.839 3.960 0.004 0.000 0.257 372 G C -0.130 175.006 174.900 0.394 0.000 1.042 372 G CA 0.741 45.962 45.100 0.200 0.000 0.791 372 G HN 2.020 nan 8.290 nan 0.000 0.502 373 Y N 1.769 122.348 120.300 0.464 0.000 2.319 373 Y HA 0.552 5.104 4.550 0.005 0.000 0.328 373 Y C 0.608 176.572 175.900 0.105 0.000 1.133 373 Y CA -0.089 58.206 58.100 0.325 0.000 1.265 373 Y CB 1.221 39.917 38.460 0.393 0.000 1.218 373 Y HN 0.781 nan 8.280 nan 0.000 0.508 374 S N 4.226 119.456 115.700 -0.784 0.000 2.570 374 S HA 0.732 5.204 4.470 0.004 0.000 0.270 374 S C -1.554 172.479 174.600 -0.945 0.000 1.149 374 S CA -1.036 56.742 58.200 -0.704 0.000 0.837 374 S CB 2.220 65.278 63.200 -0.237 0.000 1.124 374 S HN 0.772 nan 8.310 nan 0.000 0.465 375 E N -0.924 118.921 120.200 -0.591 0.000 2.390 375 E HA 0.844 5.196 4.350 0.004 0.000 0.277 375 E C -0.487 175.961 176.600 -0.253 0.000 0.939 375 E CA -1.341 54.786 56.400 -0.455 0.000 0.769 375 E CB 1.525 30.991 29.700 -0.389 0.000 1.251 375 E HN 1.045 nan 8.360 nan 0.000 0.450 376 R N 0.000 120.351 120.500 -0.248 0.000 2.786 376 R HA 0.000 4.343 4.340 0.004 0.000 0.208 376 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 376 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535