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 3h0o_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKDFSGAELY TLEEVQYGKF EARMKMAAAS GTVSSMFLYQ NGSEIADGRP DATA SEQUENCE WVEVDIEVLG KNPGSFQSNI ITGKAGAQKT SEKHHAVSPA ADQAFHTYGL DATA SEQUENCE EWTPNYVRWT VDGQEVRKTE GGQVSNLTGT QGLRFNLWSS ESAAWVGQFD DATA SEQUENCE ESKLPLFQFI NWVKVYKYTP GQGEGGSDFT LDWTDNFDTF DGSRWGKGDF DATA SEQUENCE TFDGNRVDLT DKNIYSRDGM LILALTRKGQ ESFNGQVPRD 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.037 52.037 0.001 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 K N 0.026 120.426 120.400 0.001 0.000 2.098 5 K HA 0.403 4.725 4.320 0.003 0.000 0.244 5 K C -0.582 176.001 176.600 -0.029 0.000 1.014 5 K CA -0.434 55.862 56.287 0.015 0.000 0.917 5 K CB 0.514 33.040 32.500 0.043 0.000 1.072 5 K HN 0.572 nan 8.250 nan 0.000 0.477 6 D N 0.355 120.721 120.400 -0.057 0.000 2.339 6 D HA 0.079 4.721 4.640 0.003 0.000 0.217 6 D C -0.325 175.526 176.300 -0.748 0.000 1.050 6 D CA 0.813 54.596 54.000 -0.361 0.000 0.856 6 D CB 0.191 40.740 40.800 -0.419 0.000 0.922 6 D HN 0.194 nan 8.370 nan 0.000 0.518 7 F N -0.135 119.842 119.950 0.045 0.000 2.603 7 F HA 0.333 4.862 4.527 0.003 0.000 0.317 7 F C 0.102 175.918 175.800 0.026 0.000 1.066 7 F CA -0.930 57.105 58.000 0.060 0.000 0.941 7 F CB 1.907 40.967 39.000 0.100 0.000 1.291 7 F HN -0.474 nan 8.300 nan 0.000 0.472 8 S N 0.427 116.252 115.700 0.208 0.000 2.552 8 S HA 0.742 5.214 4.470 0.003 0.000 0.314 8 S C 0.062 174.728 174.600 0.109 0.000 1.099 8 S CA -0.738 57.529 58.200 0.110 0.000 1.070 8 S CB 1.476 64.719 63.200 0.072 0.000 0.998 8 S HN 0.934 nan 8.310 nan 0.000 0.474 9 G N 1.437 110.279 108.800 0.071 0.000 3.119 9 G HA2 0.896 4.858 3.960 0.003 0.000 0.206 9 G HA3 0.896 4.858 3.960 0.003 0.000 0.206 9 G C -1.153 173.762 174.900 0.025 0.000 1.313 9 G CA -0.671 44.471 45.100 0.069 0.000 1.010 9 G HN 0.982 nan 8.290 nan 0.000 0.578 10 A N -0.996 121.850 122.820 0.042 0.000 2.594 10 A HA 0.767 5.089 4.320 0.003 0.000 0.295 10 A C -1.321 176.302 177.584 0.064 0.000 1.071 10 A CA -0.435 51.602 52.037 0.001 0.000 0.685 10 A CB 1.930 20.917 19.000 -0.022 0.000 1.285 10 A HN 0.727 nan 8.150 nan 0.000 0.405 11 E N 1.030 121.257 120.200 0.045 0.000 2.281 11 E HA 0.502 4.854 4.350 0.003 0.000 0.266 11 E C -1.985 174.761 176.600 0.243 0.000 0.893 11 E CA -0.560 55.949 56.400 0.182 0.000 0.798 11 E CB 1.440 31.263 29.700 0.205 0.000 1.245 11 E HN 0.685 nan 8.360 nan 0.000 0.410 12 L N 5.957 127.346 121.223 0.278 0.000 2.289 12 L HA 0.541 4.883 4.340 0.003 0.000 0.285 12 L C -1.561 175.615 176.870 0.510 0.000 1.049 12 L CA -0.320 54.698 54.840 0.297 0.000 0.804 12 L CB 0.542 42.675 42.059 0.123 0.000 1.195 12 L HN 0.514 nan 8.230 nan 0.000 0.428 13 Y N 0.766 121.379 120.300 0.521 0.000 2.534 13 Y HA 0.679 5.231 4.550 0.003 0.000 0.345 13 Y C -0.267 175.948 175.900 0.526 0.000 1.031 13 Y CA -1.075 57.301 58.100 0.460 0.000 1.022 13 Y CB 0.346 38.957 38.460 0.251 0.000 1.292 13 Y HN 0.703 nan 8.280 nan 0.000 0.459 14 T N 1.026 115.814 114.554 0.390 0.000 2.901 14 T HA 0.231 4.583 4.350 0.003 0.000 0.301 14 T C 0.936 175.719 174.700 0.138 0.000 1.012 14 T CA -0.552 61.530 62.100 -0.031 0.000 1.135 14 T CB 0.782 69.594 68.868 -0.094 0.000 0.936 14 T HN 0.861 nan 8.240 nan 0.000 0.539 15 L N 0.294 121.503 121.223 -0.023 0.000 2.141 15 L HA 0.045 4.387 4.340 0.003 0.000 0.209 15 L C 1.484 178.400 176.870 0.077 0.000 1.094 15 L CA 1.065 55.961 54.840 0.093 0.000 0.763 15 L CB -0.296 41.758 42.059 -0.009 0.000 0.908 15 L HN 0.692 nan 8.230 nan 0.000 0.437 16 E N 0.724 120.929 120.200 0.008 0.000 2.242 16 E HA 0.314 4.666 4.350 0.003 0.000 0.275 16 E C -0.570 176.079 176.600 0.082 0.000 1.002 16 E CA -0.151 56.269 56.400 0.034 0.000 0.841 16 E CB 1.536 31.241 29.700 0.007 0.000 1.109 16 E HN 0.210 nan 8.360 nan 0.000 0.394 17 E N 0.602 120.850 120.200 0.081 0.000 2.221 17 E HA 0.501 4.853 4.350 0.003 0.000 0.268 17 E C -0.470 176.205 176.600 0.124 0.000 0.933 17 E CA -0.932 55.527 56.400 0.099 0.000 0.809 17 E CB 2.271 32.003 29.700 0.054 0.000 1.190 17 E HN 0.306 nan 8.360 nan 0.000 0.406 18 V N -1.153 118.874 119.914 0.187 0.000 3.102 18 V HA 0.442 4.564 4.120 0.003 0.000 0.312 18 V C -0.900 175.278 176.094 0.139 0.000 1.135 18 V CA -1.038 61.368 62.300 0.176 0.000 1.022 18 V CB 1.879 33.858 31.823 0.261 0.000 1.056 18 V HN 0.706 nan 8.190 nan 0.000 0.436 19 Q N 1.838 121.591 119.800 -0.079 0.000 2.372 19 Q HA 0.557 4.899 4.340 0.003 0.000 0.259 19 Q C -1.514 174.037 176.000 -0.748 0.000 0.993 19 Q CA -0.405 55.074 55.803 -0.540 0.000 0.854 19 Q CB 0.532 28.951 28.738 -0.533 0.000 1.231 19 Q HN 0.896 nan 8.270 nan 0.000 0.462 20 Y N 0.500 120.100 120.300 -1.166 0.000 2.506 20 Y HA -0.226 4.326 4.550 0.003 0.000 0.020 20 Y C 0.425 176.267 175.900 -0.097 0.000 1.702 20 Y CA 0.265 57.785 58.100 -0.966 0.000 1.419 20 Y CB -1.098 36.827 38.460 -0.892 0.000 2.065 20 Y HN 0.953 nan 8.280 nan 0.000 0.254 21 G N 0.703 109.650 108.800 0.245 0.000 2.359 21 G HA2 0.389 4.351 3.960 0.003 0.000 0.293 21 G HA3 0.389 4.351 3.960 0.003 0.000 0.293 21 G C -2.186 172.478 174.900 -0.393 0.000 1.300 21 G CA -0.587 44.537 45.100 0.040 0.000 0.888 21 G HN 0.696 nan 8.290 nan 0.000 0.541 22 K N -0.549 119.279 120.400 -0.954 0.000 2.324 22 K HA 0.787 5.109 4.320 0.003 0.000 0.253 22 K C -1.678 174.379 176.600 -0.904 0.000 0.932 22 K CA -0.853 54.821 56.287 -1.021 0.000 0.799 22 K CB 1.281 32.856 32.500 -1.540 0.000 1.154 22 K HN 0.335 nan 8.250 nan 0.000 0.425 23 F N 2.023 121.947 119.950 -0.043 0.000 2.562 23 F HA 0.375 4.904 4.527 0.003 0.000 0.319 23 F C -0.419 175.475 175.800 0.156 0.000 1.154 23 F CA -0.670 57.385 58.000 0.093 0.000 0.931 23 F CB 2.188 41.230 39.000 0.070 0.000 1.198 23 F HN 0.430 nan 8.300 nan 0.000 0.444 24 E N 1.799 122.238 120.200 0.400 0.000 2.238 24 E HA 0.855 5.208 4.350 0.003 0.000 0.267 24 E C -1.215 175.647 176.600 0.436 0.000 0.887 24 E CA -1.263 55.384 56.400 0.412 0.000 0.769 24 E CB 2.630 32.638 29.700 0.514 0.000 1.187 24 E HN 0.642 nan 8.360 nan 0.000 0.416 25 A N 2.419 125.420 122.820 0.301 0.000 2.427 25 A HA 0.587 4.909 4.320 0.003 0.000 0.298 25 A C -1.024 176.490 177.584 -0.117 0.000 1.036 25 A CA -0.750 51.386 52.037 0.166 0.000 0.701 25 A CB 1.343 20.597 19.000 0.423 0.000 1.250 25 A HN 0.471 nan 8.150 nan 0.000 0.412 26 R N 2.599 122.734 120.500 -0.609 0.000 2.204 26 R HA 0.710 5.052 4.340 0.003 0.000 0.341 26 R C -0.798 175.470 176.300 -0.052 0.000 1.035 26 R CA 0.316 56.050 56.100 -0.610 0.000 0.887 26 R CB -0.151 29.171 30.300 -1.629 0.000 1.114 26 R HN 0.746 nan 8.270 nan 0.000 0.473 27 M N 3.112 122.844 119.600 0.220 0.000 2.531 27 M HA 0.374 4.857 4.480 0.003 0.000 0.286 27 M C -0.969 175.325 176.300 -0.009 0.000 1.232 27 M CA -0.953 54.464 55.300 0.196 0.000 0.877 27 M CB 2.844 35.521 32.600 0.129 0.000 1.726 27 M HN 0.337 nan 8.290 nan 0.000 0.463 28 K N 2.569 122.721 120.400 -0.413 0.000 2.394 28 K HA 0.550 4.872 4.320 0.003 0.000 0.260 28 K C -1.113 175.414 176.600 -0.121 0.000 0.967 28 K CA -0.589 55.396 56.287 -0.502 0.000 0.855 28 K CB 1.136 32.989 32.500 -1.077 0.000 1.101 28 K HN 0.609 nan 8.250 nan 0.000 0.433 29 M N 2.206 121.787 119.600 -0.032 0.000 2.227 29 M HA 0.370 4.852 4.480 0.003 0.000 0.316 29 M C 0.220 176.503 176.300 -0.027 0.000 1.144 29 M CA -0.552 54.727 55.300 -0.035 0.000 1.121 29 M CB 0.921 33.501 32.600 -0.033 0.000 1.440 29 M HN 0.701 nan 8.290 nan 0.000 0.473 30 A N 1.155 123.939 122.820 -0.061 0.000 2.306 30 A HA 0.862 5.184 4.320 0.003 0.000 0.314 30 A C -0.644 176.896 177.584 -0.073 0.000 1.164 30 A CA -0.414 51.581 52.037 -0.069 0.000 0.822 30 A CB 0.705 19.635 19.000 -0.116 0.000 1.130 30 A HN 0.949 nan 8.150 nan 0.000 0.496 31 A N 0.565 123.348 122.820 -0.061 0.000 2.513 31 A HA 0.826 5.148 4.320 0.003 0.000 0.296 31 A C -0.552 176.996 177.584 -0.060 0.000 1.052 31 A CA 0.263 52.258 52.037 -0.071 0.000 0.714 31 A CB 0.841 19.809 19.000 -0.053 0.000 1.279 31 A HN 2.601 nan 8.150 nan 0.000 0.397 32 A N 0.717 123.496 122.820 -0.068 0.000 2.612 32 A HA 0.834 5.156 4.320 0.003 0.000 0.293 32 A C 0.023 177.578 177.584 -0.048 0.000 1.075 32 A CA 0.124 52.129 52.037 -0.053 0.000 0.680 32 A CB 0.832 19.801 19.000 -0.051 0.000 1.279 32 A HN 2.035 nan 8.150 nan 0.000 0.411 33 S N -0.358 115.316 115.700 -0.044 0.000 2.563 33 S HA 0.403 4.875 4.470 0.003 0.000 0.294 33 S C 1.468 176.094 174.600 0.042 0.000 1.279 33 S CA 1.961 60.139 58.200 -0.036 0.000 1.069 33 S CB -0.120 63.059 63.200 -0.036 0.000 0.828 33 S HN 2.625 nan 8.310 nan 0.000 0.497 34 G N 2.959 111.740 108.800 -0.031 0.000 2.194 34 G HA2 -0.234 3.728 3.960 0.003 0.000 0.236 34 G HA3 -0.234 3.728 3.960 0.003 0.000 0.236 34 G C 0.240 174.973 174.900 -0.279 0.000 0.987 34 G CA 0.398 45.464 45.100 -0.056 0.000 0.635 34 G HN 1.380 nan 8.290 nan 0.000 0.520 35 T N -1.673 112.728 114.554 -0.255 0.000 2.927 35 T HA 0.752 5.105 4.350 0.003 0.000 0.281 35 T C -0.312 174.058 174.700 -0.549 0.000 0.998 35 T CA -0.332 61.539 62.100 -0.382 0.000 1.019 35 T CB 2.820 71.562 68.868 -0.210 0.000 1.061 35 T HN 0.914 nan 8.240 nan 0.000 0.518 36 V N 1.482 120.978 119.914 -0.696 0.000 2.577 36 V HA 0.696 4.818 4.120 0.003 0.000 0.303 36 V C -0.317 175.525 176.094 -0.420 0.000 1.042 36 V CA -0.802 61.042 62.300 -0.759 0.000 0.872 36 V CB 1.781 32.764 31.823 -1.400 0.000 0.998 36 V HN 1.099 nan 8.190 nan 0.000 0.423 37 S N 3.267 118.837 115.700 -0.217 0.000 2.647 37 S HA 0.815 5.287 4.470 0.003 0.000 0.300 37 S C -0.439 174.159 174.600 -0.004 0.000 1.129 37 S CA -0.088 58.072 58.200 -0.068 0.000 1.029 37 S CB 1.329 64.471 63.200 -0.097 0.000 1.007 37 S HN 1.167 nan 8.310 nan 0.000 0.484 38 S N 4.369 120.149 115.700 0.133 0.000 2.697 38 S HA 0.835 5.307 4.470 0.003 0.000 0.289 38 S C -0.850 173.906 174.600 0.260 0.000 1.149 38 S CA -0.875 57.438 58.200 0.189 0.000 0.850 38 S CB 1.781 65.177 63.200 0.327 0.000 1.151 38 S HN 0.859 nan 8.310 nan 0.000 0.491 39 M N 1.956 121.670 119.600 0.191 0.000 2.324 39 M HA 0.711 5.193 4.480 0.003 0.000 0.288 39 M C -2.268 174.095 176.300 0.104 0.000 1.097 39 M CA -0.731 54.559 55.300 -0.016 0.000 0.928 39 M CB 1.404 34.019 32.600 0.026 0.000 1.648 39 M HN 0.962 nan 8.290 nan 0.000 0.460 40 F N 2.787 122.563 119.950 -0.290 0.000 2.678 40 F HA 0.720 5.249 4.527 0.003 0.000 0.308 40 F C -2.487 173.180 175.800 -0.222 0.000 1.118 40 F CA -1.304 56.599 58.000 -0.162 0.000 0.959 40 F CB 0.940 39.923 39.000 -0.028 0.000 1.305 40 F HN 0.325 nan 8.300 nan 0.000 0.443 41 L N 3.172 124.330 121.223 -0.108 0.000 2.325 41 L HA 0.540 4.882 4.340 0.003 0.000 0.279 41 L C -1.025 175.869 176.870 0.039 0.000 1.054 41 L CA -0.761 53.923 54.840 -0.260 0.000 0.804 41 L CB 0.970 42.752 42.059 -0.460 0.000 1.200 41 L HN 0.729 nan 8.230 nan 0.000 0.436 42 Y N 1.617 121.808 120.300 -0.182 0.000 2.441 42 Y HA 0.329 4.881 4.550 0.004 0.000 0.334 42 Y C -0.452 175.356 175.900 -0.154 0.000 1.061 42 Y CA -0.909 57.147 58.100 -0.074 0.000 1.032 42 Y CB 1.638 40.135 38.460 0.063 0.000 1.266 42 Y HN 0.681 nan 8.280 nan 0.000 0.441 43 Q N 5.741 125.136 119.800 -0.674 0.000 2.361 43 Q HA 0.211 4.553 4.340 0.003 0.000 0.250 43 Q C -0.420 175.063 176.000 -0.862 0.000 1.023 43 Q CA -0.177 55.286 55.803 -0.567 0.000 0.915 43 Q CB 0.305 28.768 28.738 -0.458 0.000 1.238 43 Q HN 0.790 nan 8.270 nan 0.000 0.451 44 N N 2.589 121.012 118.700 -0.461 0.000 2.412 44 N HA 0.024 4.766 4.740 0.003 0.000 0.254 44 N C 0.547 175.834 175.510 -0.371 0.000 1.232 44 N CA 1.107 53.964 53.050 -0.322 0.000 0.880 44 N CB 0.261 38.680 38.487 -0.112 0.000 1.076 44 N HN 0.954 nan 8.380 nan 0.000 0.458 45 G N 1.228 109.818 108.800 -0.351 0.000 2.194 45 G HA2 -0.276 3.686 3.960 0.003 0.000 0.236 45 G HA3 -0.276 3.686 3.960 0.003 0.000 0.236 45 G C 0.961 175.578 174.900 -0.471 0.000 0.987 45 G CA 0.313 45.214 45.100 -0.332 0.000 0.635 45 G HN 0.574 nan 8.290 nan 0.000 0.520 46 S N 1.055 116.288 115.700 -0.779 0.000 2.420 46 S HA -0.126 4.346 4.470 0.003 0.000 0.237 46 S C 2.123 176.052 174.600 -1.120 0.000 1.023 46 S CA 1.803 59.374 58.200 -1.049 0.000 0.991 46 S CB -0.196 61.916 63.200 -1.812 0.000 0.792 46 S HN 0.871 nan 8.310 nan 0.000 0.488 47 E N 1.303 120.953 120.200 -0.917 0.000 2.478 47 E HA -0.043 4.309 4.350 0.003 0.000 0.198 47 E C 0.279 176.742 176.600 -0.228 0.000 1.046 47 E CA 0.239 56.288 56.400 -0.585 0.000 0.870 47 E CB -0.393 29.103 29.700 -0.339 0.000 0.818 47 E HN 0.475 nan 8.360 nan 0.000 0.527 48 I N 1.947 122.376 120.570 -0.235 0.000 2.396 48 I HA 0.092 4.265 4.170 0.003 0.000 0.289 48 I C 0.626 176.702 176.117 -0.069 0.000 1.056 48 I CA -0.227 60.998 61.300 -0.126 0.000 1.365 48 I CB 1.281 39.201 38.000 -0.134 0.000 1.407 48 I HN -0.003 nan 8.210 nan 0.000 0.509 49 A N 5.048 127.855 122.820 -0.022 0.000 3.117 49 A HA 0.100 4.422 4.320 0.003 0.000 0.255 49 A C 0.731 178.312 177.584 -0.005 0.000 1.583 49 A CA -0.334 51.708 52.037 0.008 0.000 1.234 49 A CB -0.792 18.224 19.000 0.026 0.000 1.076 49 A HN 0.801 nan 8.150 nan 0.000 0.653 50 D N -1.691 118.696 120.400 -0.021 0.000 2.363 50 D HA 0.272 4.914 4.640 0.003 0.000 0.214 50 D C 1.056 177.346 176.300 -0.016 0.000 1.093 50 D CA 0.635 54.623 54.000 -0.021 0.000 0.837 50 D CB -0.044 40.736 40.800 -0.033 0.000 0.948 50 D HN 0.688 nan 8.370 nan 0.000 0.507 51 G N 1.177 109.972 108.800 -0.009 0.000 2.218 51 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 51 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 51 G C 0.401 175.296 174.900 -0.007 0.000 0.994 51 G CA -0.065 45.034 45.100 -0.003 0.000 0.637 51 G HN 0.700 nan 8.290 nan 0.000 0.505 52 R N 1.387 121.871 120.500 -0.026 0.000 2.738 52 R HA 0.538 4.880 4.340 0.003 0.000 0.268 52 R C -2.100 174.186 176.300 -0.023 0.000 1.062 52 R CA -0.611 55.464 56.100 -0.040 0.000 1.158 52 R CB 0.163 30.415 30.300 -0.080 0.000 1.046 52 R HN 0.222 nan 8.270 nan 0.000 0.493 53 P HA -0.006 nan 4.420 nan 0.000 0.274 53 P C -1.088 176.216 177.300 0.006 0.000 1.237 53 P CA -0.411 62.700 63.100 0.017 0.000 0.793 53 P CB 0.539 32.245 31.700 0.011 0.000 0.977 54 W N 2.532 123.772 121.300 -0.101 0.000 2.433 54 W HA 0.442 5.104 4.660 0.003 0.000 0.315 54 W C -1.796 174.637 176.519 -0.143 0.000 1.087 54 W CA -0.414 56.850 57.345 -0.134 0.000 1.205 54 W CB 1.467 30.868 29.460 -0.098 0.000 1.288 54 W HN 0.003 nan 8.180 nan 0.000 0.504 55 V N 5.656 125.569 119.914 -0.003 0.000 2.488 55 V HA 0.307 4.429 4.120 0.003 0.000 0.293 55 V C -0.697 175.358 176.094 -0.066 0.000 1.027 55 V CA -0.679 61.596 62.300 -0.041 0.000 0.862 55 V CB 1.653 33.373 31.823 -0.173 0.000 1.008 55 V HN 0.556 nan 8.190 nan 0.000 0.428 56 E N 3.669 123.920 120.200 0.084 0.000 2.375 56 E HA 0.727 5.079 4.350 0.003 0.000 0.280 56 E C -2.288 174.353 176.600 0.068 0.000 0.972 56 E CA -0.491 56.003 56.400 0.158 0.000 0.782 56 E CB 2.762 32.779 29.700 0.529 0.000 1.229 56 E HN 0.364 nan 8.360 nan 0.000 0.439 57 V N 3.438 123.378 119.914 0.043 0.000 2.577 57 V HA 0.458 4.580 4.120 0.003 0.000 0.303 57 V C -1.029 175.179 176.094 0.190 0.000 1.042 57 V CA -0.809 61.520 62.300 0.049 0.000 0.872 57 V CB 1.948 33.649 31.823 -0.203 0.000 0.998 57 V HN 0.651 nan 8.190 nan 0.000 0.423 58 D N 4.172 124.774 120.400 0.338 0.000 2.457 58 D HA 0.637 5.279 4.640 0.003 0.000 0.240 58 D C -0.812 175.794 176.300 0.511 0.000 1.041 58 D CA -0.286 53.933 54.000 0.365 0.000 0.861 58 D CB 3.223 44.182 40.800 0.264 0.000 1.394 58 D HN 0.314 nan 8.370 nan 0.000 0.473 59 I N 1.315 122.098 120.570 0.354 0.000 2.439 59 I HA 0.190 4.362 4.170 0.003 0.000 0.285 59 I C -0.568 175.647 176.117 0.162 0.000 1.021 59 I CA -0.399 61.056 61.300 0.258 0.000 1.091 59 I CB 1.549 39.512 38.000 -0.062 0.000 1.242 59 I HN 0.087 nan 8.210 nan 0.000 0.439 60 E N 5.618 125.957 120.200 0.231 0.000 2.244 60 E HA 0.355 4.707 4.350 0.003 0.000 0.260 60 E C -1.161 175.476 176.600 0.062 0.000 0.884 60 E CA -0.651 55.813 56.400 0.106 0.000 0.777 60 E CB 2.971 32.739 29.700 0.113 0.000 1.197 60 E HN 0.206 nan 8.360 nan 0.000 0.416 61 V N 4.487 124.385 119.914 -0.027 0.000 2.427 61 V HA 0.089 4.211 4.120 0.003 0.000 0.268 61 V C -0.278 175.698 176.094 -0.198 0.000 1.046 61 V CA -0.431 61.846 62.300 -0.039 0.000 0.970 61 V CB 0.274 32.074 31.823 -0.039 0.000 1.001 61 V HN 0.504 nan 8.190 nan 0.000 0.476 62 L N 4.932 126.005 121.223 -0.249 0.000 2.290 62 L HA 0.416 4.758 4.340 0.003 0.000 0.284 62 L C 1.604 178.303 176.870 -0.285 0.000 1.078 62 L CA 0.483 55.062 54.840 -0.436 0.000 0.815 62 L CB 0.703 42.444 42.059 -0.529 0.000 1.162 62 L HN 0.677 nan 8.230 nan 0.000 0.435 63 G N 3.509 112.134 108.800 -0.293 0.000 2.475 63 G HA2 -0.278 3.685 3.960 0.003 0.000 0.220 63 G HA3 -0.278 3.685 3.960 0.003 0.000 0.220 63 G C 1.304 176.124 174.900 -0.132 0.000 1.125 63 G CA 0.989 45.978 45.100 -0.185 0.000 0.755 63 G HN 0.800 nan 8.290 nan 0.000 0.565 64 K N -0.319 119.993 120.400 -0.147 0.000 2.365 64 K HA 0.040 4.362 4.320 0.003 0.000 0.199 64 K C 0.304 176.850 176.600 -0.090 0.000 1.045 64 K CA 0.911 57.136 56.287 -0.104 0.000 0.962 64 K CB -0.028 32.409 32.500 -0.104 0.000 0.759 64 K HN 0.304 nan 8.250 nan 0.000 0.469 65 N N 1.878 120.518 118.700 -0.100 0.000 2.791 65 N HA 0.137 4.879 4.740 0.003 0.000 0.265 65 N C -2.337 173.147 175.510 -0.042 0.000 1.580 65 N CA -1.448 51.559 53.050 -0.072 0.000 0.809 65 N CB 1.666 40.100 38.487 -0.089 0.000 1.178 65 N HN 0.047 nan 8.380 nan 0.000 0.499 66 P HA -0.082 nan 4.420 nan 0.000 0.225 66 P C 1.069 178.398 177.300 0.047 0.000 1.148 66 P CA 0.908 64.012 63.100 0.007 0.000 0.779 66 P CB 0.268 31.971 31.700 0.004 0.000 0.780 67 G N -1.087 107.733 108.800 0.034 0.000 3.262 67 G HA2 0.177 4.139 3.960 0.003 0.000 0.228 67 G HA3 0.177 4.139 3.960 0.003 0.000 0.228 67 G C 0.211 175.144 174.900 0.056 0.000 1.197 67 G CA 0.100 45.231 45.100 0.051 0.000 0.819 67 G HN 0.405 nan 8.290 nan 0.000 0.531 68 S N -0.860 114.883 115.700 0.072 0.000 2.588 68 S HA 0.757 5.229 4.470 0.003 0.000 0.269 68 S C -1.680 173.021 174.600 0.168 0.000 1.157 68 S CA -0.868 57.374 58.200 0.070 0.000 0.824 68 S CB 1.132 64.328 63.200 -0.006 0.000 1.126 68 S HN 0.646 nan 8.310 nan 0.000 0.464 69 F N 0.977 120.979 119.950 0.087 0.000 2.599 69 F HA 0.700 5.229 4.527 0.003 0.000 0.311 69 F C -0.788 175.046 175.800 0.056 0.000 1.076 69 F CA -0.825 57.218 58.000 0.071 0.000 0.937 69 F CB 1.526 40.588 39.000 0.103 0.000 1.282 69 F HN 0.606 nan 8.300 nan 0.000 0.460 70 Q N 2.586 122.465 119.800 0.132 0.000 2.257 70 Q HA 0.558 4.900 4.340 0.003 0.000 0.255 70 Q C -0.904 175.183 176.000 0.145 0.000 0.920 70 Q CA -0.678 55.044 55.803 -0.135 0.000 0.927 70 Q CB 1.554 30.244 28.738 -0.081 0.000 1.229 70 Q HN 0.951 nan 8.270 nan 0.000 0.433 71 S N 3.270 118.925 115.700 -0.074 0.000 2.608 71 S HA 0.634 5.107 4.470 0.003 0.000 0.291 71 S C -0.602 173.984 174.600 -0.022 0.000 1.146 71 S CA -0.696 57.501 58.200 -0.006 0.000 1.043 71 S CB 1.581 64.376 63.200 -0.676 0.000 1.037 71 S HN 0.835 nan 8.310 nan 0.000 0.520 72 N N 0.026 118.858 118.700 0.220 0.000 2.745 72 N HA 0.461 5.203 4.740 0.003 0.000 0.256 72 N C -2.025 173.695 175.510 0.350 0.000 1.268 72 N CA -0.684 52.475 53.050 0.183 0.000 0.887 72 N CB 1.420 39.980 38.487 0.122 0.000 1.575 72 N HN 0.677 nan 8.380 nan 0.000 0.496 73 I N 2.716 123.421 120.570 0.225 0.000 2.466 73 I HA 0.439 4.611 4.170 0.003 0.000 0.289 73 I C -0.712 175.440 176.117 0.058 0.000 1.026 73 I CA -0.637 60.773 61.300 0.183 0.000 1.078 73 I CB 1.939 40.057 38.000 0.196 0.000 1.249 73 I HN 0.359 nan 8.210 nan 0.000 0.429 74 I N 5.896 126.482 120.570 0.026 0.000 2.355 74 I HA 0.375 4.547 4.170 0.003 0.000 0.288 74 I C 0.370 176.480 176.117 -0.012 0.000 0.999 74 I CA -0.162 61.075 61.300 -0.106 0.000 1.163 74 I CB 1.555 39.361 38.000 -0.323 0.000 1.316 74 I HN 0.656 nan 8.210 nan 0.000 0.454 75 T N 1.610 116.142 114.554 -0.037 0.000 2.598 75 T HA 0.904 5.256 4.350 0.003 0.000 0.254 75 T C 0.544 175.250 174.700 0.011 0.000 0.889 75 T CA -0.134 61.991 62.100 0.040 0.000 1.091 75 T CB 1.455 70.347 68.868 0.040 0.000 1.437 75 T HN 0.919 nan 8.240 nan 0.000 0.542 76 G N 0.964 109.786 108.800 0.037 0.000 2.498 76 G HA2 0.030 3.992 3.960 0.003 0.000 0.251 76 G HA3 0.030 3.992 3.960 0.003 0.000 0.251 76 G C -0.580 174.372 174.900 0.088 0.000 1.170 76 G CA 0.391 45.506 45.100 0.025 0.000 0.944 76 G HN 1.385 nan 8.290 nan 0.000 0.567 77 K N -1.080 119.372 120.400 0.088 0.000 2.548 77 K HA 0.783 5.105 4.320 0.003 0.000 0.282 77 K C -0.118 176.604 176.600 0.203 0.000 1.006 77 K CA -0.331 56.059 56.287 0.171 0.000 0.892 77 K CB 1.432 33.987 32.500 0.091 0.000 1.499 77 K HN 2.009 nan 8.250 nan 0.000 0.433 78 A N 0.339 123.364 122.820 0.341 0.000 2.546 78 A HA 0.417 4.739 4.320 0.003 0.000 0.243 78 A C 1.309 178.961 177.584 0.114 0.000 1.063 78 A CA 1.204 53.445 52.037 0.340 0.000 0.757 78 A CB -1.259 17.933 19.000 0.321 0.000 0.991 78 A HN 1.566 nan 8.150 nan 0.000 0.503 79 G N 0.889 109.712 108.800 0.039 0.000 2.199 79 G HA2 0.159 4.121 3.960 0.003 0.000 0.254 79 G HA3 0.159 4.121 3.960 0.003 0.000 0.254 79 G C 0.493 175.373 174.900 -0.034 0.000 0.982 79 G CA 0.701 45.799 45.100 -0.004 0.000 0.632 79 G HN 2.472 nan 8.290 nan 0.000 0.529 80 A N 0.159 122.953 122.820 -0.043 0.000 3.474 80 A HA 0.645 4.967 4.320 0.003 0.000 0.251 80 A C 0.083 177.615 177.584 -0.086 0.000 1.062 80 A CA 0.027 52.031 52.037 -0.056 0.000 0.945 80 A CB 0.294 19.279 19.000 -0.025 0.000 1.296 80 A HN 0.419 nan 8.150 nan 0.000 0.592 81 Q N 0.719 120.418 119.800 -0.169 0.000 2.354 81 Q HA 0.368 4.710 4.340 0.003 0.000 0.244 81 Q C -0.529 175.365 176.000 -0.176 0.000 0.969 81 Q CA 0.286 55.941 55.803 -0.248 0.000 0.885 81 Q CB 1.231 29.698 28.738 -0.452 0.000 1.241 81 Q HN 0.482 nan 8.270 nan 0.000 0.461 82 K N 1.363 121.673 120.400 -0.151 0.000 2.274 82 K HA 0.390 4.712 4.320 0.003 0.000 0.262 82 K C -0.578 175.953 176.600 -0.115 0.000 0.961 82 K CA -0.349 55.878 56.287 -0.099 0.000 0.833 82 K CB 1.684 34.154 32.500 -0.049 0.000 1.102 82 K HN 0.684 nan 8.250 nan 0.000 0.436 83 T N -2.077 112.415 114.554 -0.102 0.000 2.864 83 T HA 0.565 4.917 4.350 0.003 0.000 0.289 83 T C -0.293 174.377 174.700 -0.050 0.000 1.082 83 T CA -0.847 61.197 62.100 -0.093 0.000 1.009 83 T CB 1.560 70.344 68.868 -0.139 0.000 1.234 83 T HN 0.402 nan 8.240 nan 0.000 0.526 84 S N -0.804 114.874 115.700 -0.036 0.000 2.630 84 S HA 0.327 4.799 4.470 0.003 0.000 0.173 84 S C -0.986 173.577 174.600 -0.061 0.000 1.048 84 S CA -0.830 57.353 58.200 -0.029 0.000 1.172 84 S CB -0.419 62.787 63.200 0.010 0.000 1.638 84 S HN 0.736 nan 8.310 nan 0.000 0.429 85 E N 2.256 122.410 120.200 -0.076 0.000 2.415 85 E HA 0.378 4.730 4.350 0.003 0.000 0.263 85 E C 0.009 176.479 176.600 -0.217 0.000 0.995 85 E CA 0.593 56.914 56.400 -0.132 0.000 0.915 85 E CB 0.471 30.128 29.700 -0.071 0.000 0.951 85 E HN 0.513 nan 8.360 nan 0.000 0.449 86 K N 1.873 122.034 120.400 -0.398 0.000 2.466 86 K HA 0.488 4.810 4.320 0.003 0.000 0.260 86 K C -0.827 175.190 176.600 -0.972 0.000 1.011 86 K CA -0.955 55.039 56.287 -0.488 0.000 0.871 86 K CB 1.866 34.150 32.500 -0.360 0.000 1.404 86 K HN 0.498 nan 8.250 nan 0.000 0.450 87 H N 0.748 119.353 119.070 -0.775 0.000 2.768 87 H HA 0.395 4.953 4.556 0.003 0.000 0.371 87 H C -0.855 173.740 175.328 -1.222 0.000 1.151 87 H CA -0.708 54.843 56.048 -0.828 0.000 1.165 87 H CB 1.920 31.437 29.762 -0.407 0.000 1.722 87 H HN 0.499 nan 8.280 nan 0.000 0.543 88 H N 0.384 119.192 119.070 -0.436 0.000 2.877 88 H HA 0.361 4.919 4.556 0.003 0.000 0.347 88 H C -0.383 174.794 175.328 -0.252 0.000 1.042 88 H CA -0.671 55.126 56.048 -0.419 0.000 1.276 88 H CB 1.997 31.317 29.762 -0.736 0.000 1.681 88 H HN 0.756 nan 8.280 nan 0.000 0.521 89 A N 2.627 125.430 122.820 -0.029 0.000 2.407 89 A HA 0.455 4.777 4.320 0.003 0.000 0.248 89 A C 0.033 177.654 177.584 0.062 0.000 1.082 89 A CA -0.244 51.800 52.037 0.012 0.000 0.785 89 A CB 0.360 19.364 19.000 0.007 0.000 1.020 89 A HN 0.372 nan 8.150 nan 0.000 0.489 90 V N 1.553 121.507 119.914 0.068 0.000 2.638 90 V HA 0.644 4.766 4.120 0.003 0.000 0.306 90 V C -0.089 176.031 176.094 0.043 0.000 1.052 90 V CA -0.323 61.989 62.300 0.019 0.000 0.885 90 V CB 1.909 33.766 31.823 0.056 0.000 0.999 90 V HN 0.978 nan 8.190 nan 0.000 0.424 91 S N 5.452 121.187 115.700 0.059 0.000 2.614 91 S HA 0.726 5.198 4.470 0.003 0.000 0.288 91 S C -2.684 172.086 174.600 0.282 0.000 1.137 91 S CA -0.981 57.309 58.200 0.149 0.000 0.992 91 S CB 1.928 65.186 63.200 0.097 0.000 1.026 91 S HN 0.587 nan 8.310 nan 0.000 0.486 92 P HA 0.304 nan 4.420 nan 0.000 0.271 92 P C -0.640 176.821 177.300 0.268 0.000 1.244 92 P CA -0.370 62.848 63.100 0.197 0.000 0.793 92 P CB 0.267 32.040 31.700 0.121 0.000 0.984 93 A N 1.012 123.929 122.820 0.162 0.000 2.547 93 A HA 0.269 4.591 4.320 0.003 0.000 0.233 93 A C 1.659 179.362 177.584 0.198 0.000 1.067 93 A CA 0.500 52.623 52.037 0.144 0.000 0.763 93 A CB -0.650 18.401 19.000 0.085 0.000 1.007 93 A HN 0.604 nan 8.150 nan 0.000 0.506 94 A N 1.117 124.054 122.820 0.195 0.000 2.024 94 A HA -0.142 4.180 4.320 0.003 0.000 0.220 94 A C 1.410 179.084 177.584 0.150 0.000 1.164 94 A CA 1.969 54.155 52.037 0.249 0.000 0.643 94 A CB -0.453 18.678 19.000 0.219 0.000 0.806 94 A HN 0.913 nan 8.150 nan 0.000 0.451 95 D N -1.875 118.576 120.400 0.085 0.000 2.349 95 D HA 0.002 4.644 4.640 0.003 0.000 0.214 95 D C 1.114 177.434 176.300 0.033 0.000 1.063 95 D CA 0.233 54.259 54.000 0.043 0.000 0.847 95 D CB -0.115 40.703 40.800 0.030 0.000 0.933 95 D HN 0.368 nan 8.370 nan 0.000 0.513 96 Q N 0.071 119.898 119.800 0.045 0.000 2.246 96 Q HA 0.481 4.823 4.340 0.003 0.000 0.222 96 Q C 0.252 176.254 176.000 0.003 0.000 0.851 96 Q CA 0.110 55.931 55.803 0.030 0.000 0.945 96 Q CB 1.834 30.601 28.738 0.048 0.000 1.122 96 Q HN 0.390 nan 8.270 nan 0.000 0.508 97 A N -0.066 122.737 122.820 -0.029 0.000 2.612 97 A HA 0.648 4.970 4.320 0.003 0.000 0.293 97 A C -1.490 175.985 177.584 -0.182 0.000 1.075 97 A CA -0.716 51.270 52.037 -0.084 0.000 0.680 97 A CB 0.471 19.395 19.000 -0.127 0.000 1.279 97 A HN 0.044 nan 8.150 nan 0.000 0.411 98 F N 1.742 121.601 119.950 -0.152 0.000 2.429 98 F HA 0.506 5.034 4.527 0.000 0.000 0.348 98 F C 1.057 176.660 175.800 -0.328 0.000 1.109 98 F CA 1.072 58.999 58.000 -0.122 0.000 1.232 98 F CB 0.857 39.802 39.000 -0.092 0.000 1.157 98 F HN 0.463 nan 8.300 nan 0.000 0.564 99 H N 0.111 119.235 119.070 0.090 0.000 2.928 99 H HA 0.307 4.866 4.556 0.005 0.000 0.371 99 H C -0.959 174.222 175.328 -0.245 0.000 1.186 99 H CA -0.806 55.146 56.048 -0.160 0.000 1.134 99 H CB 2.147 31.623 29.762 -0.476 0.000 1.824 99 H HN 0.342 nan 8.280 nan 0.000 0.554 100 T N 2.898 117.381 114.554 -0.117 0.000 2.753 100 T HA 0.272 4.624 4.350 0.003 0.000 0.297 100 T C -0.381 174.223 174.700 -0.161 0.000 0.981 100 T CA -0.419 61.624 62.100 -0.096 0.000 0.956 100 T CB -0.477 68.428 68.868 0.061 0.000 0.936 100 T HN 0.209 nan 8.240 nan 0.000 0.463 101 Y N 1.531 121.870 120.300 0.065 0.000 2.320 101 Y HA 0.567 5.119 4.550 0.003 0.000 0.334 101 Y C 0.983 176.944 175.900 0.103 0.000 1.055 101 Y CA -0.605 57.527 58.100 0.053 0.000 1.143 101 Y CB 1.412 39.873 38.460 0.002 0.000 1.193 101 Y HN 0.743 nan 8.280 nan 0.000 0.477 102 G N 3.839 112.773 108.800 0.223 0.000 2.495 102 G HA2 0.708 4.670 3.960 0.003 0.000 0.318 102 G HA3 0.708 4.670 3.960 0.003 0.000 0.318 102 G C -1.664 173.310 174.900 0.124 0.000 1.257 102 G CA -0.781 44.422 45.100 0.171 0.000 0.962 102 G HN 0.544 nan 8.290 nan 0.000 0.483 103 L N 1.296 122.580 121.223 0.100 0.000 2.385 103 L HA 0.518 4.860 4.340 0.003 0.000 0.273 103 L C -0.388 176.522 176.870 0.065 0.000 0.990 103 L CA -0.681 54.152 54.840 -0.012 0.000 0.821 103 L CB 2.537 44.570 42.059 -0.043 0.000 1.279 103 L HN 0.503 nan 8.230 nan 0.000 0.412 104 E N 2.273 122.470 120.200 -0.005 0.000 2.222 104 E HA 0.371 4.724 4.350 0.003 0.000 0.267 104 E C -1.791 174.902 176.600 0.155 0.000 0.884 104 E CA -0.665 55.742 56.400 0.011 0.000 0.764 104 E CB 2.719 32.477 29.700 0.097 0.000 1.169 104 E HN 0.381 nan 8.360 nan 0.000 0.413 105 W N 3.925 125.217 121.300 -0.013 0.000 2.756 105 W HA 0.391 5.053 4.660 0.003 0.000 0.333 105 W C -1.232 175.198 176.519 -0.148 0.000 1.025 105 W CA -0.592 56.720 57.345 -0.054 0.000 1.246 105 W CB 0.972 30.488 29.460 0.094 0.000 1.358 105 W HN 0.543 nan 8.180 nan 0.000 0.444 106 T N 2.505 116.740 114.554 -0.530 0.000 2.831 106 T HA 0.569 4.921 4.350 0.003 0.000 0.287 106 T C -2.485 171.562 174.700 -1.089 0.000 1.070 106 T CA -1.791 59.557 62.100 -1.253 0.000 1.010 106 T CB 2.384 70.527 68.868 -1.209 0.000 1.264 106 T HN 0.070 nan 8.240 nan 0.000 0.532 107 P HA 0.079 nan 4.420 nan 0.000 0.220 107 P C 0.854 178.006 177.300 -0.245 0.000 1.148 107 P CA 0.817 63.538 63.100 -0.631 0.000 0.803 107 P CB 0.038 31.429 31.700 -0.515 0.000 0.782 108 N N -2.160 116.383 118.700 -0.262 0.000 2.415 108 N HA 0.069 4.811 4.740 0.003 0.000 0.174 108 N C 0.257 175.840 175.510 0.123 0.000 1.048 108 N CA 0.475 53.512 53.050 -0.023 0.000 0.895 108 N CB 0.159 38.692 38.487 0.077 0.000 1.036 108 N HN 0.292 nan 8.380 nan 0.000 0.449 109 Y N -3.160 117.165 120.300 0.041 0.000 2.689 109 Y HA 0.685 5.237 4.550 0.003 0.000 0.333 109 Y C -1.467 174.524 175.900 0.152 0.000 1.208 109 Y CA -1.400 56.765 58.100 0.108 0.000 1.055 109 Y CB 0.761 39.282 38.460 0.103 0.000 1.304 109 Y HN -0.327 nan 8.280 nan 0.000 0.455 110 V N 2.605 122.753 119.914 0.390 0.000 2.588 110 V HA 0.677 4.800 4.120 0.003 0.000 0.304 110 V C -0.698 175.579 176.094 0.305 0.000 1.042 110 V CA -0.783 61.626 62.300 0.183 0.000 0.877 110 V CB 1.753 33.535 31.823 -0.068 0.000 0.996 110 V HN 0.853 nan 8.190 nan 0.000 0.425 111 R N 3.497 124.111 120.500 0.191 0.000 2.686 111 R HA 0.510 4.853 4.340 0.003 0.000 0.283 111 R C -1.946 174.435 176.300 0.135 0.000 0.978 111 R CA -0.600 55.684 56.100 0.306 0.000 0.897 111 R CB 1.893 32.393 30.300 0.333 0.000 1.192 111 R HN 0.706 nan 8.270 nan 0.000 0.457 112 W N 2.914 124.295 121.300 0.135 0.000 2.587 112 W HA 0.316 4.978 4.660 0.003 0.000 0.324 112 W C -0.479 176.100 176.519 0.100 0.000 1.040 112 W CA -0.712 56.711 57.345 0.131 0.000 1.222 112 W CB 2.384 31.924 29.460 0.134 0.000 1.381 112 W HN 0.596 nan 8.180 nan 0.000 0.483 113 T N -0.678 114.058 114.554 0.304 0.000 2.906 113 T HA 0.716 5.068 4.350 0.003 0.000 0.295 113 T C -1.207 173.589 174.700 0.160 0.000 1.061 113 T CA -0.724 61.495 62.100 0.198 0.000 1.000 113 T CB 2.226 71.170 68.868 0.127 0.000 1.103 113 T HN 0.065 nan 8.240 nan 0.000 0.486 114 V N 2.379 122.352 119.914 0.099 0.000 2.525 114 V HA 0.387 4.509 4.120 0.003 0.000 0.299 114 V C -0.568 175.530 176.094 0.006 0.000 1.034 114 V CA -0.740 61.545 62.300 -0.026 0.000 0.863 114 V CB 1.262 33.063 31.823 -0.037 0.000 0.999 114 V HN 1.128 nan 8.190 nan 0.000 0.423 115 D N 4.124 124.525 120.400 0.002 0.000 2.751 115 D HA -0.205 4.437 4.640 0.003 0.000 0.233 115 D C 1.342 177.691 176.300 0.081 0.000 1.149 115 D CA 1.787 55.830 54.000 0.072 0.000 0.682 115 D CB -1.072 39.795 40.800 0.111 0.000 1.068 115 D HN 1.485 nan 8.370 nan 0.000 0.429 116 G N -1.154 107.695 108.800 0.080 0.000 2.179 116 G HA2 -0.330 3.632 3.960 0.003 0.000 0.260 116 G HA3 -0.330 3.632 3.960 0.003 0.000 0.260 116 G C 0.095 175.038 174.900 0.071 0.000 0.977 116 G CA 0.303 45.450 45.100 0.078 0.000 0.641 116 G HN 0.380 nan 8.290 nan 0.000 0.533 117 Q N 0.632 120.476 119.800 0.073 0.000 2.271 117 Q HA 0.454 4.796 4.340 0.003 0.000 0.258 117 Q C 0.123 176.173 176.000 0.084 0.000 0.936 117 Q CA -0.549 55.296 55.803 0.070 0.000 0.909 117 Q CB 1.711 30.487 28.738 0.064 0.000 1.253 117 Q HN 0.657 nan 8.270 nan 0.000 0.440 118 E N 1.456 121.704 120.200 0.079 0.000 2.376 118 E HA 0.072 4.425 4.350 0.003 0.000 0.266 118 E C 0.498 177.147 176.600 0.081 0.000 1.009 118 E CA -0.041 56.416 56.400 0.095 0.000 0.902 118 E CB 0.659 30.404 29.700 0.075 0.000 0.972 118 E HN 0.480 nan 8.360 nan 0.000 0.439 119 V N 1.744 121.705 119.914 0.078 0.000 3.612 119 V HA 0.399 4.521 4.120 0.003 0.000 0.268 119 V C 0.466 176.489 176.094 -0.120 0.000 1.365 119 V CA -0.074 62.212 62.300 -0.024 0.000 1.044 119 V CB 0.158 31.921 31.823 -0.101 0.000 0.820 119 V HN 0.627 nan 8.190 nan 0.000 0.444 120 R N 0.744 121.239 120.500 -0.007 0.000 2.604 120 R HA 0.537 4.879 4.340 0.003 0.000 0.261 120 R C -1.745 174.735 176.300 0.302 0.000 1.080 120 R CA -0.507 55.614 56.100 0.034 0.000 0.917 120 R CB 1.949 32.053 30.300 -0.326 0.000 1.252 120 R HN 0.302 nan 8.270 nan 0.000 0.456 121 K N 2.521 123.067 120.400 0.244 0.000 2.507 121 K HA 0.413 4.735 4.320 0.003 0.000 0.251 121 K C -1.689 175.083 176.600 0.285 0.000 0.943 121 K CA -0.463 56.000 56.287 0.293 0.000 0.794 121 K CB 2.340 34.904 32.500 0.107 0.000 1.188 121 K HN 0.587 nan 8.250 nan 0.000 0.428 122 T N 3.008 117.807 114.554 0.408 0.000 2.829 122 T HA 0.382 4.734 4.350 0.003 0.000 0.280 122 T C -0.995 173.878 174.700 0.289 0.000 0.999 122 T CA -0.664 61.630 62.100 0.324 0.000 0.983 122 T CB 1.556 70.665 68.868 0.402 0.000 0.968 122 T HN 0.584 nan 8.240 nan 0.000 0.446 123 E N 0.441 120.765 120.200 0.207 0.000 2.393 123 E HA 0.751 5.103 4.350 0.003 0.000 0.265 123 E C 0.359 177.042 176.600 0.139 0.000 0.941 123 E CA -0.901 55.608 56.400 0.182 0.000 0.801 123 E CB 2.149 31.939 29.700 0.150 0.000 1.313 123 E HN 0.884 nan 8.360 nan 0.000 0.435 124 G N -0.368 108.502 108.800 0.118 0.000 2.445 124 G HA2 -0.219 3.743 3.960 0.003 0.000 0.212 124 G HA3 -0.219 3.743 3.960 0.003 0.000 0.212 124 G C 0.716 175.669 174.900 0.089 0.000 1.217 124 G CA -0.139 45.017 45.100 0.092 0.000 1.002 124 G HN 0.753 nan 8.290 nan 0.000 0.574 125 G N -0.603 108.241 108.800 0.074 0.000 2.446 125 G HA2 -0.067 3.895 3.960 0.003 0.000 0.217 125 G HA3 -0.067 3.895 3.960 0.003 0.000 0.217 125 G C 1.653 176.598 174.900 0.074 0.000 1.168 125 G CA 1.901 47.040 45.100 0.065 0.000 0.771 125 G HN 0.804 nan 8.290 nan 0.000 0.551 126 Q N -0.282 119.566 119.800 0.080 0.000 2.119 126 Q HA -0.023 4.319 4.340 0.003 0.000 0.201 126 Q C 2.877 178.940 176.000 0.104 0.000 0.972 126 Q CA 1.064 56.916 55.803 0.082 0.000 0.847 126 Q CB -0.167 28.622 28.738 0.084 0.000 0.903 126 Q HN 0.397 nan 8.270 nan 0.000 0.433 127 V N 1.298 121.290 119.914 0.129 0.000 2.407 127 V HA -0.265 3.857 4.120 0.003 0.000 0.248 127 V C 2.442 178.636 176.094 0.168 0.000 1.055 127 V CA 2.015 64.412 62.300 0.163 0.000 1.049 127 V CB -0.788 31.140 31.823 0.176 0.000 0.662 127 V HN 0.473 nan 8.190 nan 0.000 0.455 128 S N 0.271 116.047 115.700 0.127 0.000 2.469 128 S HA -0.139 4.333 4.470 0.003 0.000 0.238 128 S C 1.452 176.123 174.600 0.119 0.000 0.998 128 S CA 1.359 59.628 58.200 0.116 0.000 0.957 128 S CB -0.452 62.799 63.200 0.084 0.000 0.764 128 S HN 0.652 nan 8.310 nan 0.000 0.514 129 N N 0.869 119.635 118.700 0.110 0.000 2.230 129 N HA 0.281 5.023 4.740 0.003 0.000 0.202 129 N C -0.388 175.182 175.510 0.099 0.000 1.119 129 N CA 0.078 53.184 53.050 0.093 0.000 0.851 129 N CB 0.272 38.799 38.487 0.067 0.000 0.990 129 N HN 0.453 nan 8.380 nan 0.000 0.497 130 L N 2.005 123.317 121.223 0.149 0.000 2.536 130 L HA 0.142 4.485 4.340 0.003 0.000 0.242 130 L C 0.762 177.817 176.870 0.309 0.000 1.280 130 L CA -0.221 54.704 54.840 0.142 0.000 1.221 130 L CB -0.579 41.533 42.059 0.090 0.000 1.449 130 L HN 0.007 nan 8.230 nan 0.000 0.405 131 T N -2.199 112.461 114.554 0.176 0.000 2.881 131 T HA 0.767 5.119 4.350 0.003 0.000 0.278 131 T C 0.786 175.556 174.700 0.117 0.000 0.982 131 T CA 0.155 62.346 62.100 0.153 0.000 0.989 131 T CB 2.159 71.077 68.868 0.083 0.000 1.058 131 T HN 0.602 nan 8.240 nan 0.000 0.529 132 G N 0.869 109.699 108.800 0.050 0.000 2.553 132 G HA2 0.057 4.019 3.960 0.003 0.000 0.242 132 G HA3 0.057 4.019 3.960 0.003 0.000 0.242 132 G C 0.030 174.982 174.900 0.086 0.000 1.277 132 G CA 0.161 45.273 45.100 0.021 0.000 0.910 132 G HN 1.946 nan 8.290 nan 0.000 0.576 133 T N -2.319 112.281 114.554 0.076 0.000 2.942 133 T HA 0.795 5.147 4.350 0.003 0.000 0.289 133 T C -0.395 174.365 174.700 0.101 0.000 1.044 133 T CA -0.284 61.905 62.100 0.149 0.000 1.023 133 T CB 2.357 71.258 68.868 0.056 0.000 1.123 133 T HN 0.918 nan 8.240 nan 0.000 0.512 134 Q N -0.356 119.538 119.800 0.157 0.000 2.345 134 Q HA 0.582 4.924 4.340 0.003 0.000 0.275 134 Q C -0.408 175.603 176.000 0.019 0.000 1.063 134 Q CA -1.220 54.560 55.803 -0.038 0.000 0.819 134 Q CB 2.611 31.178 28.738 -0.284 0.000 1.356 134 Q HN 1.039 nan 8.270 nan 0.000 0.418 135 G N 0.615 109.406 108.800 -0.016 0.000 2.488 135 G HA2 0.567 4.529 3.960 0.003 0.000 0.318 135 G HA3 0.567 4.529 3.960 0.003 0.000 0.318 135 G C -1.388 173.449 174.900 -0.105 0.000 1.188 135 G CA -0.431 44.681 45.100 0.020 0.000 0.944 135 G HN 0.378 nan 8.290 nan 0.000 0.495 136 L N 0.189 121.379 121.223 -0.055 0.000 2.282 136 L HA 0.674 5.016 4.340 0.003 0.000 0.288 136 L C 0.236 177.012 176.870 -0.156 0.000 1.033 136 L CA -0.544 54.188 54.840 -0.180 0.000 0.807 136 L CB 0.838 42.939 42.059 0.070 0.000 1.209 136 L HN 0.569 nan 8.230 nan 0.000 0.423 137 R N 4.166 124.254 120.500 -0.687 0.000 2.836 137 R HA 0.684 5.026 4.340 0.003 0.000 0.269 137 R C -1.701 173.930 176.300 -1.115 0.000 1.010 137 R CA -0.728 54.926 56.100 -0.743 0.000 0.930 137 R CB 2.057 31.641 30.300 -1.192 0.000 1.218 137 R HN 0.459 nan 8.270 nan 0.000 0.473 138 F N 0.982 120.894 119.950 -0.063 0.000 2.574 138 F HA 0.363 4.893 4.527 0.004 0.000 0.313 138 F C -0.224 175.721 175.800 0.242 0.000 1.130 138 F CA -0.913 57.154 58.000 0.111 0.000 0.936 138 F CB 1.946 40.962 39.000 0.027 0.000 1.219 138 F HN 0.571 nan 8.300 nan 0.000 0.445 139 N N 2.485 121.500 118.700 0.525 0.000 2.732 139 N HA 0.683 5.425 4.740 0.003 0.000 0.259 139 N C -2.308 173.446 175.510 0.407 0.000 1.402 139 N CA -0.801 52.520 53.050 0.452 0.000 0.829 139 N CB 2.233 41.017 38.487 0.496 0.000 1.495 139 N HN 0.750 nan 8.380 nan 0.000 0.511 140 L N 1.126 122.571 121.223 0.370 0.000 2.482 140 L HA 0.612 4.954 4.340 0.003 0.000 0.269 140 L C -1.615 175.440 176.870 0.307 0.000 0.967 140 L CA -0.445 54.532 54.840 0.229 0.000 0.851 140 L CB 0.871 42.974 42.059 0.073 0.000 1.242 140 L HN 0.877 nan 8.230 nan 0.000 0.404 141 W N 2.628 123.895 121.300 -0.055 0.000 2.871 141 W HA 0.602 5.265 4.660 0.004 0.000 0.416 141 W C -1.865 174.523 176.519 -0.218 0.000 1.108 141 W CA -0.950 56.327 57.345 -0.114 0.000 1.179 141 W CB 1.331 30.751 29.460 -0.067 0.000 1.479 141 W HN 0.442 nan 8.180 nan 0.000 0.598 142 S N 0.949 116.537 115.700 -0.185 0.000 2.614 142 S HA 0.468 4.940 4.470 0.003 0.000 0.288 142 S C -1.160 173.243 174.600 -0.329 0.000 1.137 142 S CA -0.172 57.666 58.200 -0.603 0.000 0.992 142 S CB 1.579 64.026 63.200 -1.255 0.000 1.026 142 S HN 0.660 nan 8.310 nan 0.000 0.486 143 S N 2.803 118.255 115.700 -0.414 0.000 2.554 143 S HA 0.334 4.806 4.470 0.003 0.000 0.278 143 S C 0.858 175.447 174.600 -0.020 0.000 1.242 143 S CA -0.381 57.804 58.200 -0.025 0.000 1.051 143 S CB 0.814 64.074 63.200 0.100 0.000 0.986 143 S HN 0.820 nan 8.310 nan 0.000 0.502 144 E N 2.191 122.439 120.200 0.079 0.000 2.478 144 E HA -0.006 4.346 4.350 0.003 0.000 0.198 144 E C 0.063 176.707 176.600 0.072 0.000 1.046 144 E CA 0.145 56.573 56.400 0.047 0.000 0.870 144 E CB 0.219 29.954 29.700 0.058 0.000 0.818 144 E HN 0.441 nan 8.360 nan 0.000 0.527 145 S N 0.269 116.044 115.700 0.125 0.000 2.485 145 S HA 0.318 4.790 4.470 0.003 0.000 0.312 145 S C 0.981 175.659 174.600 0.130 0.000 1.102 145 S CA -0.218 58.062 58.200 0.133 0.000 1.066 145 S CB 0.767 64.072 63.200 0.174 0.000 1.102 145 S HN 0.269 nan 8.310 nan 0.000 0.519 146 A N 5.074 127.939 122.820 0.075 0.000 1.972 146 A HA 0.096 4.418 4.320 0.003 0.000 0.219 146 A C 2.341 179.960 177.584 0.059 0.000 1.169 146 A CA 1.587 53.654 52.037 0.051 0.000 0.635 146 A CB -0.985 18.036 19.000 0.035 0.000 0.810 146 A HN 1.097 nan 8.150 nan 0.000 0.446 147 A N -1.768 121.101 122.820 0.081 0.000 1.972 147 A HA -0.141 4.181 4.320 0.003 0.000 0.219 147 A C 1.920 179.591 177.584 0.145 0.000 1.169 147 A CA 1.559 53.646 52.037 0.082 0.000 0.635 147 A CB -0.653 18.388 19.000 0.070 0.000 0.810 147 A HN 0.835 nan 8.150 nan 0.000 0.446 148 W N 0.386 121.661 121.300 -0.042 0.000 2.481 148 W HA -0.021 4.642 4.660 0.005 0.000 0.293 148 W C 1.754 178.235 176.519 -0.064 0.000 1.201 148 W CA 2.265 59.583 57.345 -0.045 0.000 1.328 148 W CB 0.014 29.451 29.460 -0.039 0.000 1.112 148 W HN 0.287 nan 8.180 nan 0.000 0.546 149 V N -1.447 118.410 119.914 -0.095 0.000 3.432 149 V HA 0.640 4.762 4.120 0.003 0.000 0.298 149 V C 0.603 176.598 176.094 -0.164 0.000 1.464 149 V CA 0.201 62.323 62.300 -0.297 0.000 1.046 149 V CB -0.354 31.212 31.823 -0.428 0.000 0.887 149 V HN 0.508 nan 8.190 nan 0.000 0.441 150 G N 0.347 109.103 108.800 -0.072 0.000 2.690 150 G HA2 -0.090 3.873 3.960 0.003 0.000 0.686 150 G HA3 -0.090 3.873 3.960 0.003 0.000 0.686 150 G C -0.761 174.133 174.900 -0.011 0.000 1.277 150 G CA -0.587 44.487 45.100 -0.043 0.000 0.799 150 G HN 0.396 nan 8.290 nan 0.000 0.613 151 Q N -0.631 119.172 119.800 0.006 0.000 2.361 151 Q HA 0.244 4.586 4.340 0.003 0.000 0.276 151 Q C 0.310 176.358 176.000 0.079 0.000 1.022 151 Q CA -0.143 55.681 55.803 0.036 0.000 0.898 151 Q CB 0.848 29.597 28.738 0.018 0.000 1.246 151 Q HN 0.558 nan 8.270 nan 0.000 0.410 152 F N 3.258 123.144 119.950 -0.106 0.000 2.502 152 F HA -0.008 4.521 4.527 0.003 0.000 0.371 152 F C 0.168 175.891 175.800 -0.130 0.000 1.083 152 F CA -0.862 57.045 58.000 -0.154 0.000 1.174 152 F CB 0.331 39.201 39.000 -0.217 0.000 1.096 152 F HN 0.303 nan 8.300 nan 0.000 0.545 153 D N 5.243 125.442 120.400 -0.335 0.000 2.479 153 D HA 0.114 4.756 4.640 0.003 0.000 0.218 153 D C 0.785 176.679 176.300 -0.677 0.000 1.131 153 D CA -0.089 53.676 54.000 -0.391 0.000 0.916 153 D CB 0.598 41.277 40.800 -0.201 0.000 1.022 153 D HN 0.582 nan 8.370 nan 0.000 0.515 154 E N 0.425 120.173 120.200 -0.754 0.000 2.265 154 E HA -0.161 4.191 4.350 0.003 0.000 0.196 154 E C 1.927 178.342 176.600 -0.307 0.000 0.996 154 E CA 0.916 56.923 56.400 -0.656 0.000 0.832 154 E CB -0.038 29.470 29.700 -0.320 0.000 0.756 154 E HN 0.474 nan 8.360 nan 0.000 0.491 155 S N 0.200 115.766 115.700 -0.223 0.000 2.507 155 S HA -0.066 4.406 4.470 0.003 0.000 0.235 155 S C 1.487 176.017 174.600 -0.117 0.000 0.988 155 S CA 0.535 58.658 58.200 -0.128 0.000 0.944 155 S CB 0.022 63.165 63.200 -0.094 0.000 0.762 155 S HN -0.007 nan 8.310 nan 0.000 0.526 156 K N 0.895 121.197 120.400 -0.163 0.000 2.444 156 K HA 0.355 4.677 4.320 0.003 0.000 0.193 156 K C 0.391 176.926 176.600 -0.109 0.000 1.024 156 K CA -0.050 56.166 56.287 -0.118 0.000 1.077 156 K CB -0.287 32.140 32.500 -0.121 0.000 0.833 156 K HN 0.478 nan 8.250 nan 0.000 0.517 157 L N 3.181 124.331 121.223 -0.121 0.000 2.418 157 L HA 0.192 4.534 4.340 0.003 0.000 0.265 157 L C -1.709 175.131 176.870 -0.050 0.000 1.143 157 L CA -1.736 53.051 54.840 -0.089 0.000 0.809 157 L CB 0.212 42.253 42.059 -0.030 0.000 1.124 157 L HN -0.035 nan 8.230 nan 0.000 0.456 158 P HA 0.398 nan 4.420 nan 0.000 0.279 158 P C -1.220 175.787 177.300 -0.488 0.000 1.252 158 P CA -0.431 62.527 63.100 -0.237 0.000 0.811 158 P CB 1.511 33.111 31.700 -0.167 0.000 1.035 159 L N 0.984 121.782 121.223 -0.708 0.000 2.354 159 L HA 0.579 4.921 4.340 0.003 0.000 0.264 159 L C -0.482 175.741 176.870 -1.077 0.000 1.008 159 L CA -0.810 53.629 54.840 -0.668 0.000 0.819 159 L CB 1.566 43.452 42.059 -0.288 0.000 1.339 159 L HN 0.310 nan 8.230 nan 0.000 0.420 160 F N 0.226 120.086 119.950 -0.149 0.000 2.569 160 F HA 0.443 4.971 4.527 0.003 0.000 0.312 160 F C -0.248 175.220 175.800 -0.553 0.000 1.109 160 F CA -0.593 57.145 58.000 -0.436 0.000 0.919 160 F CB 2.063 40.646 39.000 -0.695 0.000 1.211 160 F HN 0.335 nan 8.300 nan 0.000 0.446 161 Q N 3.097 122.640 119.800 -0.429 0.000 2.322 161 Q HA 0.555 4.897 4.340 0.003 0.000 0.265 161 Q C -1.949 173.721 176.000 -0.549 0.000 0.985 161 Q CA -0.555 55.036 55.803 -0.353 0.000 0.849 161 Q CB 1.261 29.889 28.738 -0.182 0.000 1.274 161 Q HN 0.626 nan 8.270 nan 0.000 0.449 162 F N 4.257 124.124 119.950 -0.138 0.000 2.427 162 F HA 0.495 5.026 4.527 0.007 0.000 0.346 162 F C -0.104 175.646 175.800 -0.084 0.000 1.120 162 F CA -0.720 57.214 58.000 -0.111 0.000 1.033 162 F CB 1.214 40.205 39.000 -0.016 0.000 1.126 162 F HN 0.390 nan 8.300 nan 0.000 0.462 163 I N 3.213 123.767 120.570 -0.026 0.000 2.382 163 I HA 0.217 4.389 4.170 0.003 0.000 0.285 163 I C 0.492 176.620 176.117 0.018 0.000 1.007 163 I CA -0.512 60.699 61.300 -0.149 0.000 1.142 163 I CB 1.485 39.116 38.000 -0.616 0.000 1.289 163 I HN 0.584 nan 8.210 nan 0.000 0.453 164 N N 7.317 126.106 118.700 0.149 0.000 2.251 164 N HA 0.022 4.764 4.740 0.003 0.000 0.181 164 N C -0.562 175.228 175.510 0.467 0.000 1.019 164 N CA 1.147 54.308 53.050 0.185 0.000 0.862 164 N CB 0.549 38.988 38.487 -0.079 0.000 0.992 164 N HN 0.669 nan 8.380 nan 0.000 0.429 165 W N -1.819 119.712 121.300 0.386 0.000 3.059 165 W HA 0.554 5.216 4.660 0.002 0.000 0.329 165 W C -1.875 174.846 176.519 0.337 0.000 1.246 165 W CA -0.796 56.732 57.345 0.305 0.000 1.190 165 W CB 0.439 29.971 29.460 0.121 0.000 1.423 165 W HN -0.395 nan 8.180 nan 0.000 0.571 166 V N 1.873 122.207 119.914 0.699 0.000 2.709 166 V HA 0.457 4.579 4.120 0.003 0.000 0.308 166 V C -0.572 175.799 176.094 0.461 0.000 1.062 166 V CA -0.944 61.746 62.300 0.651 0.000 0.901 166 V CB 2.252 34.529 31.823 0.756 0.000 1.003 166 V HN 0.494 nan 8.190 nan 0.000 0.425 167 K N 3.128 123.741 120.400 0.355 0.000 2.345 167 K HA 0.789 5.111 4.320 0.003 0.000 0.255 167 K C -1.504 174.930 176.600 -0.276 0.000 0.934 167 K CA -0.635 55.609 56.287 -0.071 0.000 0.801 167 K CB 2.549 35.024 32.500 -0.041 0.000 1.137 167 K HN 0.399 nan 8.250 nan 0.000 0.424 168 V N 3.845 123.271 119.914 -0.813 0.000 2.495 168 V HA 0.428 4.550 4.120 0.003 0.000 0.298 168 V C -1.206 174.465 176.094 -0.705 0.000 1.031 168 V CA -0.811 61.013 62.300 -0.795 0.000 0.871 168 V CB 0.975 32.058 31.823 -1.233 0.000 0.988 168 V HN 0.620 nan 8.190 nan 0.000 0.432 169 Y N 2.405 122.387 120.300 -0.529 0.000 2.446 169 Y HA 0.526 5.078 4.550 0.003 0.000 0.345 169 Y C 0.404 176.189 175.900 -0.192 0.000 0.984 169 Y CA -0.991 56.938 58.100 -0.284 0.000 1.058 169 Y CB 1.866 40.208 38.460 -0.198 0.000 1.220 169 Y HN 0.431 nan 8.280 nan 0.000 0.455 170 K N 1.658 122.128 120.400 0.117 0.000 2.185 170 K HA 0.116 4.438 4.320 0.003 0.000 0.271 170 K C -1.107 175.665 176.600 0.288 0.000 1.013 170 K CA -0.668 55.708 56.287 0.148 0.000 0.943 170 K CB 0.841 33.394 32.500 0.089 0.000 0.998 170 K HN 0.691 nan 8.250 nan 0.000 0.468 171 Y N 2.043 122.428 120.300 0.142 0.000 2.480 171 Y HA 0.016 4.568 4.550 0.003 0.000 0.341 171 Y C -0.179 175.681 175.900 -0.066 0.000 1.031 171 Y CA -0.022 58.103 58.100 0.042 0.000 1.295 171 Y CB 0.432 38.911 38.460 0.032 0.000 1.162 171 Y HN 0.518 nan 8.280 nan 0.000 0.523 172 T N 5.957 120.199 114.554 -0.520 0.000 3.317 172 T HA 0.304 4.656 4.350 0.003 0.000 0.361 172 T C -3.065 171.282 174.700 -0.588 0.000 1.499 172 T CA -2.155 59.673 62.100 -0.452 0.000 1.529 172 T CB 0.630 69.382 68.868 -0.192 0.000 0.997 172 T HN 0.434 nan 8.240 nan 0.000 0.624 173 P HA 0.174 nan 4.420 nan 0.000 0.260 173 P C 1.229 178.331 177.300 -0.330 0.000 1.185 173 P CA 1.071 63.795 63.100 -0.626 0.000 0.763 173 P CB 0.172 31.500 31.700 -0.621 0.000 0.776 174 G N 3.473 112.125 108.800 -0.247 0.000 2.166 174 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 174 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 174 G C 0.681 175.502 174.900 -0.131 0.000 0.986 174 G CA 0.040 45.048 45.100 -0.152 0.000 0.683 174 G HN 0.538 nan 8.290 nan 0.000 0.527 175 Q N -0.403 119.303 119.800 -0.156 0.000 2.149 175 Q HA 0.304 4.646 4.340 0.003 0.000 0.221 175 Q C 1.430 177.383 176.000 -0.078 0.000 0.807 175 Q CA 0.555 56.292 55.803 -0.109 0.000 1.000 175 Q CB 0.790 29.459 28.738 -0.115 0.000 1.157 175 Q HN 0.613 nan 8.270 nan 0.000 0.487 176 G N 0.659 109.410 108.800 -0.081 0.000 2.563 176 G HA2 0.203 4.165 3.960 0.003 0.000 0.283 176 G HA3 0.203 4.165 3.960 0.003 0.000 0.283 176 G C 0.044 174.944 174.900 -0.001 0.000 1.309 176 G CA -0.422 44.667 45.100 -0.019 0.000 1.022 176 G HN -0.061 nan 8.290 nan 0.000 0.501 177 E N -0.078 120.141 120.200 0.032 0.000 2.558 177 E HA 0.192 4.544 4.350 0.003 0.000 0.255 177 E C 1.183 177.793 176.600 0.017 0.000 0.968 177 E CA 1.221 57.637 56.400 0.027 0.000 0.939 177 E CB 0.437 30.164 29.700 0.045 0.000 0.921 177 E HN 1.100 nan 8.360 nan 0.000 0.477 178 G N 2.931 111.735 108.800 0.007 0.000 2.273 178 G HA2 -0.251 3.711 3.960 0.003 0.000 0.280 178 G HA3 -0.251 3.711 3.960 0.003 0.000 0.280 178 G C 0.926 175.822 174.900 -0.006 0.000 1.047 178 G CA 0.647 45.748 45.100 0.003 0.000 0.869 178 G HN 1.148 nan 8.290 nan 0.000 0.502 179 G N -1.645 107.144 108.800 -0.019 0.000 2.166 179 G HA2 0.014 3.976 3.960 0.003 0.000 0.260 179 G HA3 0.014 3.976 3.960 0.003 0.000 0.260 179 G C 1.125 175.998 174.900 -0.046 0.000 0.986 179 G CA 1.568 46.647 45.100 -0.035 0.000 0.683 179 G HN 2.444 nan 8.290 nan 0.000 0.527 180 S N -0.836 114.844 115.700 -0.032 0.000 2.626 180 S HA 0.479 4.951 4.470 0.003 0.000 0.257 180 S C 0.629 175.149 174.600 -0.133 0.000 1.288 180 S CA 0.394 58.571 58.200 -0.038 0.000 0.980 180 S CB 1.082 64.298 63.200 0.027 0.000 0.975 180 S HN 0.037 nan 8.310 nan 0.000 0.577 181 D N -0.454 119.792 120.400 -0.256 0.000 2.363 181 D HA 0.351 4.993 4.640 0.003 0.000 0.214 181 D C -0.838 174.936 176.300 -0.876 0.000 1.093 181 D CA 0.285 53.935 54.000 -0.582 0.000 0.837 181 D CB -0.157 40.256 40.800 -0.645 0.000 0.948 181 D HN 0.425 nan 8.370 nan 0.000 0.507 182 F N -0.336 119.605 119.950 -0.015 0.000 2.576 182 F HA 0.432 4.961 4.527 0.004 0.000 0.313 182 F C 0.292 176.134 175.800 0.071 0.000 1.078 182 F CA -0.836 57.172 58.000 0.013 0.000 0.921 182 F CB 2.193 41.154 39.000 -0.065 0.000 1.232 182 F HN -0.482 nan 8.300 nan 0.000 0.459 183 T N 3.134 117.867 114.554 0.299 0.000 2.879 183 T HA 0.361 4.713 4.350 0.003 0.000 0.290 183 T C -0.936 173.873 174.700 0.183 0.000 0.993 183 T CA -0.533 61.688 62.100 0.203 0.000 0.975 183 T CB 1.507 70.418 68.868 0.073 0.000 0.981 183 T HN 0.470 nan 8.240 nan 0.000 0.439 184 L N 3.273 124.535 121.223 0.065 0.000 2.540 184 L HA 0.174 4.516 4.340 0.003 0.000 0.276 184 L C 0.904 177.641 176.870 -0.222 0.000 1.212 184 L CA 0.852 55.459 54.840 -0.388 0.000 0.893 184 L CB 0.481 42.272 42.059 -0.446 0.000 1.138 184 L HN 0.694 nan 8.230 nan 0.000 0.491 185 D N 4.276 124.506 120.400 -0.285 0.000 2.725 185 D HA 0.100 4.742 4.640 0.003 0.000 0.269 185 D C -0.700 175.614 176.300 0.025 0.000 1.018 185 D CA 0.837 54.782 54.000 -0.091 0.000 0.956 185 D CB 0.321 41.082 40.800 -0.064 0.000 1.141 185 D HN 0.545 nan 8.370 nan 0.000 0.478 186 W N -0.309 120.891 121.300 -0.166 0.000 3.137 186 W HA 0.575 5.236 4.660 0.003 0.000 0.324 186 W C -1.612 174.821 176.519 -0.144 0.000 1.253 186 W CA -0.866 56.395 57.345 -0.140 0.000 1.183 186 W CB 0.191 29.588 29.460 -0.104 0.000 1.424 186 W HN -0.297 nan 8.180 nan 0.000 0.566 187 T N 2.006 116.706 114.554 0.243 0.000 2.863 187 T HA 0.262 4.615 4.350 0.003 0.000 0.285 187 T C -1.476 173.387 174.700 0.273 0.000 1.009 187 T CA -0.316 61.872 62.100 0.146 0.000 0.989 187 T CB 2.191 71.021 68.868 -0.063 0.000 1.004 187 T HN 0.343 nan 8.240 nan 0.000 0.455 188 D N 1.486 122.031 120.400 0.241 0.000 2.471 188 D HA 0.265 4.908 4.640 0.003 0.000 0.245 188 D C 0.278 176.402 176.300 -0.294 0.000 1.116 188 D CA -0.519 53.448 54.000 -0.054 0.000 0.853 188 D CB 0.967 41.716 40.800 -0.086 0.000 1.123 188 D HN 0.307 nan 8.370 nan 0.000 0.540 189 N N 2.948 121.560 118.700 -0.146 0.000 2.461 189 N HA -0.010 4.732 4.740 0.003 0.000 0.188 189 N C 0.163 175.738 175.510 0.108 0.000 1.134 189 N CA 0.030 53.090 53.050 0.018 0.000 0.878 189 N CB 0.144 38.653 38.487 0.037 0.000 0.972 189 N HN 0.526 nan 8.380 nan 0.000 0.456 190 F N 0.158 120.199 119.950 0.151 0.000 3.091 190 F HA -0.239 4.290 4.527 0.003 0.000 0.288 190 F C 0.757 176.610 175.800 0.087 0.000 0.907 190 F CA -0.146 57.909 58.000 0.092 0.000 1.028 190 F CB -1.563 37.471 39.000 0.056 0.000 1.022 190 F HN 0.012 nan 8.300 nan 0.000 0.665 191 D N -0.093 120.419 120.400 0.188 0.000 2.264 191 D HA -0.026 4.616 4.640 0.003 0.000 0.208 191 D C 1.452 177.845 176.300 0.155 0.000 0.966 191 D CA 1.959 56.047 54.000 0.146 0.000 0.864 191 D CB 0.175 41.030 40.800 0.090 0.000 0.933 191 D HN 0.575 nan 8.370 nan 0.000 0.499 192 T N -3.525 111.137 114.554 0.179 0.000 2.787 192 T HA 0.392 4.744 4.350 0.003 0.000 0.297 192 T C -0.988 173.866 174.700 0.256 0.000 1.221 192 T CA -1.016 61.199 62.100 0.190 0.000 1.006 192 T CB 1.258 70.208 68.868 0.137 0.000 1.328 192 T HN -0.128 nan 8.240 nan 0.000 0.509 193 F N 2.399 122.427 119.950 0.130 0.000 2.390 193 F HA 0.470 4.999 4.527 0.003 0.000 0.361 193 F C -0.019 175.873 175.800 0.153 0.000 1.124 193 F CA -0.930 57.149 58.000 0.131 0.000 1.149 193 F CB 0.553 39.583 39.000 0.051 0.000 1.160 193 F HN 0.652 nan 8.300 nan 0.000 0.501 194 D N 4.687 124.875 120.400 -0.354 0.000 2.441 194 D HA 0.188 4.830 4.640 0.003 0.000 0.221 194 D C 1.240 177.299 176.300 -0.403 0.000 1.156 194 D CA -0.052 53.813 54.000 -0.225 0.000 0.896 194 D CB 1.102 41.846 40.800 -0.094 0.000 1.028 194 D HN 0.774 nan 8.370 nan 0.000 0.509 195 G N 2.063 110.729 108.800 -0.223 0.000 2.625 195 G HA2 -0.185 3.777 3.960 0.003 0.000 0.214 195 G HA3 -0.185 3.777 3.960 0.003 0.000 0.214 195 G C 1.316 176.179 174.900 -0.060 0.000 1.132 195 G CA 0.778 45.854 45.100 -0.039 0.000 0.782 195 G HN 0.506 nan 8.290 nan 0.000 0.538 196 S N -0.514 115.113 115.700 -0.121 0.000 2.528 196 S HA 0.146 4.619 4.470 0.003 0.000 0.219 196 S C 1.950 176.406 174.600 -0.240 0.000 0.985 196 S CA 0.583 58.701 58.200 -0.138 0.000 0.914 196 S CB 0.229 63.349 63.200 -0.133 0.000 0.776 196 S HN 0.340 nan 8.310 nan 0.000 0.526 197 R N -0.330 119.963 120.500 -0.345 0.000 2.225 197 R HA 0.413 4.755 4.340 0.003 0.000 0.194 197 R C -0.742 175.163 176.300 -0.658 0.000 0.949 197 R CA 0.134 55.859 56.100 -0.624 0.000 1.088 197 R CB 0.248 30.003 30.300 -0.908 0.000 1.106 197 R HN 0.469 nan 8.270 nan 0.000 0.566 198 W N -0.769 120.341 121.300 -0.316 0.000 2.781 198 W HA 0.721 5.384 4.660 0.005 0.000 0.345 198 W C 0.062 176.460 176.519 -0.202 0.000 1.085 198 W CA -0.939 56.248 57.345 -0.264 0.000 1.198 198 W CB 1.591 30.875 29.460 -0.293 0.000 1.423 198 W HN 0.088 nan 8.180 nan 0.000 0.532 199 G N 0.872 109.527 108.800 -0.241 0.000 2.511 199 G HA2 0.737 4.699 3.960 0.003 0.000 0.318 199 G HA3 0.737 4.699 3.960 0.003 0.000 0.318 199 G C -1.542 173.150 174.900 -0.347 0.000 1.210 199 G CA -1.140 43.658 45.100 -0.503 0.000 0.969 199 G HN 0.322 nan 8.290 nan 0.000 0.484 200 K N 0.483 120.873 120.400 -0.018 0.000 2.358 200 K HA 0.482 4.804 4.320 0.003 0.000 0.260 200 K C 0.288 176.996 176.600 0.180 0.000 0.956 200 K CA -0.614 55.695 56.287 0.035 0.000 0.834 200 K CB 2.179 34.589 32.500 -0.150 0.000 1.102 200 K HN 0.568 nan 8.250 nan 0.000 0.431 201 G N 1.966 110.862 108.800 0.160 0.000 2.442 201 G HA2 0.102 4.064 3.960 0.003 0.000 0.249 201 G HA3 0.102 4.064 3.960 0.003 0.000 0.249 201 G C -0.543 174.033 174.900 -0.540 0.000 1.263 201 G CA -0.246 44.689 45.100 -0.276 0.000 0.846 201 G HN 0.628 nan 8.290 nan 0.000 0.555 202 D N 1.771 121.826 120.400 -0.575 0.000 2.405 202 D HA 0.369 5.011 4.640 0.003 0.000 0.264 202 D C -0.737 175.467 176.300 -0.161 0.000 1.240 202 D CA 0.119 53.940 54.000 -0.299 0.000 0.893 202 D CB 0.907 41.665 40.800 -0.070 0.000 1.198 202 D HN 0.332 nan 8.370 nan 0.000 0.514 203 F N -1.609 118.355 119.950 0.023 0.000 2.978 203 F HA 0.610 5.139 4.527 0.004 0.000 0.324 203 F C -0.729 175.065 175.800 -0.009 0.000 1.157 203 F CA -0.918 57.089 58.000 0.011 0.000 0.879 203 F CB 1.570 40.580 39.000 0.017 0.000 1.364 203 F HN -0.114 nan 8.300 nan 0.000 0.465 204 T N -0.319 114.429 114.554 0.325 0.000 2.681 204 T HA 0.846 5.198 4.350 0.003 0.000 0.296 204 T C -2.144 172.647 174.700 0.152 0.000 1.157 204 T CA -0.515 61.642 62.100 0.095 0.000 1.025 204 T CB 1.488 70.321 68.868 -0.058 0.000 1.441 204 T HN 1.236 nan 8.240 nan 0.000 0.504 205 F N -0.660 119.275 119.950 -0.026 0.000 2.713 205 F HA 0.692 5.221 4.527 0.003 0.000 0.311 205 F C -1.144 174.634 175.800 -0.037 0.000 1.141 205 F CA -1.341 56.627 58.000 -0.054 0.000 0.939 205 F CB 0.195 39.126 39.000 -0.115 0.000 1.325 205 F HN 0.283 nan 8.300 nan 0.000 0.453 206 D N 0.947 121.468 120.400 0.201 0.000 2.458 206 D HA 0.427 5.069 4.640 0.003 0.000 0.243 206 D C 1.121 177.519 176.300 0.163 0.000 1.146 206 D CA 1.962 56.033 54.000 0.118 0.000 0.877 206 D CB 1.114 41.978 40.800 0.108 0.000 1.176 206 D HN 1.131 nan 8.370 nan 0.000 0.461 207 G N 2.411 111.261 108.800 0.083 0.000 2.194 207 G HA2 -0.263 3.699 3.960 0.003 0.000 0.236 207 G HA3 -0.263 3.699 3.960 0.003 0.000 0.236 207 G C 0.385 175.379 174.900 0.156 0.000 0.987 207 G CA -0.158 45.030 45.100 0.146 0.000 0.635 207 G HN 0.604 nan 8.290 nan 0.000 0.520 208 N N 0.623 119.252 118.700 -0.118 0.000 2.424 208 N HA 0.439 5.182 4.740 0.003 0.000 0.271 208 N C 1.370 176.803 175.510 -0.128 0.000 0.985 208 N CA -0.635 52.292 53.050 -0.205 0.000 0.921 208 N CB 0.783 38.533 38.487 -1.228 0.000 1.149 208 N HN 0.534 nan 8.380 nan 0.000 0.492 209 R N 1.636 122.109 120.500 -0.045 0.000 2.319 209 R HA 0.137 4.479 4.340 0.003 0.000 0.204 209 R C 0.452 176.793 176.300 0.068 0.000 0.954 209 R CA -0.142 55.951 56.100 -0.012 0.000 1.066 209 R CB -0.321 29.948 30.300 -0.052 0.000 0.991 209 R HN 0.242 nan 8.270 nan 0.000 0.486 210 V N -2.023 117.895 119.914 0.006 0.000 2.960 210 V HA 0.462 4.584 4.120 0.003 0.000 0.315 210 V C -1.184 174.899 176.094 -0.019 0.000 1.087 210 V CA -1.207 61.136 62.300 0.072 0.000 0.982 210 V CB 2.266 34.146 31.823 0.094 0.000 1.039 210 V HN -0.059 nan 8.190 nan 0.000 0.437 211 D N 3.289 123.695 120.400 0.009 0.000 2.249 211 D HA 0.459 5.101 4.640 0.003 0.000 0.246 211 D C -0.151 176.120 176.300 -0.049 0.000 1.114 211 D CA 0.131 54.112 54.000 -0.031 0.000 0.854 211 D CB 1.729 42.520 40.800 -0.016 0.000 1.132 211 D HN 0.605 nan 8.370 nan 0.000 0.461 212 L N 1.904 123.061 121.223 -0.109 0.000 2.367 212 L HA 0.249 4.591 4.340 0.003 0.000 0.275 212 L C 0.979 177.729 176.870 -0.201 0.000 1.129 212 L CA 0.284 55.027 54.840 -0.161 0.000 0.839 212 L CB 0.820 42.710 42.059 -0.282 0.000 1.133 212 L HN 0.217 nan 8.230 nan 0.000 0.453 213 T N -0.578 113.890 114.554 -0.144 0.000 2.909 213 T HA 0.205 4.557 4.350 0.003 0.000 0.299 213 T C 0.417 175.027 174.700 -0.151 0.000 1.073 213 T CA -0.692 61.326 62.100 -0.135 0.000 0.999 213 T CB 1.444 70.264 68.868 -0.081 0.000 1.098 213 T HN 0.727 nan 8.240 nan 0.000 0.477 214 D N 2.545 122.853 120.400 -0.153 0.000 2.350 214 D HA -0.051 4.591 4.640 0.003 0.000 0.216 214 D C 1.337 177.489 176.300 -0.248 0.000 0.968 214 D CA 0.895 54.776 54.000 -0.198 0.000 0.894 214 D CB -0.021 40.676 40.800 -0.171 0.000 0.909 214 D HN 0.598 nan 8.370 nan 0.000 0.520 215 K N -0.469 119.818 120.400 -0.188 0.000 2.283 215 K HA -0.002 4.320 4.320 0.003 0.000 0.202 215 K C 0.660 177.059 176.600 -0.336 0.000 1.048 215 K CA 0.635 56.803 56.287 -0.198 0.000 0.948 215 K CB -0.014 32.441 32.500 -0.075 0.000 0.742 215 K HN 0.043 nan 8.250 nan 0.000 0.458 216 N N 0.648 119.181 118.700 -0.278 0.000 2.321 216 N HA 0.197 4.939 4.740 0.003 0.000 0.242 216 N C -0.858 174.437 175.510 -0.360 0.000 1.141 216 N CA 0.145 53.049 53.050 -0.243 0.000 0.864 216 N CB 0.478 38.985 38.487 0.034 0.000 1.100 216 N HN 0.075 nan 8.380 nan 0.000 0.510 217 I N 1.002 121.216 120.570 -0.593 0.000 2.378 217 I HA 0.292 4.464 4.170 0.003 0.000 0.291 217 I C -0.922 174.796 176.117 -0.664 0.000 0.992 217 I CA -0.719 60.306 61.300 -0.458 0.000 1.154 217 I CB 0.861 38.636 38.000 -0.375 0.000 1.315 217 I HN -0.066 nan 8.210 nan 0.000 0.448 218 Y N 3.392 123.603 120.300 -0.148 0.000 2.524 218 Y HA 0.471 5.024 4.550 0.005 0.000 0.344 218 Y C 0.227 176.086 175.900 -0.068 0.000 1.012 218 Y CA -0.916 57.135 58.100 -0.081 0.000 1.068 218 Y CB 2.134 40.576 38.460 -0.029 0.000 1.249 218 Y HN 0.378 nan 8.280 nan 0.000 0.468 219 S N 2.761 118.559 115.700 0.163 0.000 2.596 219 S HA 0.766 5.238 4.470 0.003 0.000 0.318 219 S C -1.087 173.620 174.600 0.179 0.000 1.097 219 S CA -0.533 57.755 58.200 0.147 0.000 1.080 219 S CB 0.443 63.744 63.200 0.167 0.000 0.991 219 S HN 0.767 nan 8.310 nan 0.000 0.471 220 R N 3.098 123.705 120.500 0.178 0.000 2.535 220 R HA 0.337 4.679 4.340 0.003 0.000 0.274 220 R C -1.313 175.088 176.300 0.168 0.000 1.090 220 R CA -0.288 55.927 56.100 0.191 0.000 0.930 220 R CB 0.797 31.267 30.300 0.284 0.000 1.223 220 R HN 0.676 nan 8.270 nan 0.000 0.441 221 D N 3.179 123.657 120.400 0.131 0.000 2.686 221 D HA -0.187 4.455 4.640 0.003 0.000 0.235 221 D C 0.710 177.075 176.300 0.108 0.000 1.160 221 D CA 2.254 56.316 54.000 0.104 0.000 0.645 221 D CB -0.999 39.855 40.800 0.090 0.000 1.039 221 D HN 1.030 nan 8.370 nan 0.000 0.423 222 G N -1.666 107.211 108.800 0.130 0.000 2.159 222 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 222 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 222 G C 0.308 175.330 174.900 0.203 0.000 0.977 222 G CA 0.664 45.856 45.100 0.153 0.000 0.652 222 G HN 0.454 nan 8.290 nan 0.000 0.531 223 M N 0.041 119.752 119.600 0.184 0.000 2.591 223 M HA 0.593 5.075 4.480 0.003 0.000 0.306 223 M C -0.573 175.755 176.300 0.047 0.000 1.190 223 M CA -0.942 54.456 55.300 0.163 0.000 0.889 223 M CB 2.252 34.974 32.600 0.204 0.000 1.728 223 M HN 0.015 nan 8.290 nan 0.000 0.458 224 L N 3.010 124.107 121.223 -0.211 0.000 2.309 224 L HA 0.617 4.959 4.340 0.003 0.000 0.282 224 L C -1.432 175.255 176.870 -0.305 0.000 1.036 224 L CA -0.456 54.157 54.840 -0.378 0.000 0.806 224 L CB 1.234 42.688 42.059 -1.009 0.000 1.220 224 L HN 0.632 nan 8.230 nan 0.000 0.429 225 I N 5.325 125.746 120.570 -0.248 0.000 2.436 225 I HA 0.396 4.568 4.170 0.003 0.000 0.289 225 I C -0.283 175.706 176.117 -0.213 0.000 1.010 225 I CA -0.214 60.870 61.300 -0.361 0.000 1.098 225 I CB 1.853 39.484 38.000 -0.615 0.000 1.266 225 I HN 0.365 nan 8.210 nan 0.000 0.434 226 L N 5.556 126.635 121.223 -0.239 0.000 2.295 226 L HA 0.860 5.202 4.340 0.003 0.000 0.285 226 L C 0.051 176.904 176.870 -0.028 0.000 1.035 226 L CA -0.631 54.147 54.840 -0.104 0.000 0.806 226 L CB 1.561 43.563 42.059 -0.094 0.000 1.214 226 L HN 0.724 nan 8.230 nan 0.000 0.426 227 A N 4.389 127.270 122.820 0.101 0.000 2.374 227 A HA 0.756 5.078 4.320 0.003 0.000 0.317 227 A C -1.165 176.420 177.584 0.002 0.000 1.094 227 A CA -0.536 51.555 52.037 0.091 0.000 0.765 227 A CB 1.809 21.063 19.000 0.423 0.000 1.268 227 A HN 0.711 nan 8.150 nan 0.000 0.438 228 L N 2.624 123.770 121.223 -0.129 0.000 2.343 228 L HA 0.717 5.059 4.340 0.003 0.000 0.278 228 L C -0.245 176.613 176.870 -0.020 0.000 0.996 228 L CA -0.083 54.738 54.840 -0.032 0.000 0.831 228 L CB 1.597 43.628 42.059 -0.046 0.000 1.232 228 L HN 1.029 nan 8.230 nan 0.000 0.413 229 T N 1.013 115.631 114.554 0.106 0.000 2.865 229 T HA 0.543 4.895 4.350 0.003 0.000 0.294 229 T C -0.199 174.649 174.700 0.247 0.000 1.119 229 T CA -1.006 61.175 62.100 0.135 0.000 1.007 229 T CB 1.563 70.505 68.868 0.123 0.000 1.225 229 T HN 0.587 nan 8.240 nan 0.000 0.515 230 R N 0.631 121.252 120.500 0.202 0.000 2.643 230 R HA 0.372 4.714 4.340 0.003 0.000 0.270 230 R C 0.044 176.342 176.300 -0.004 0.000 1.061 230 R CA -0.775 55.386 56.100 0.102 0.000 1.107 230 R CB 0.364 30.682 30.300 0.029 0.000 0.999 230 R HN 0.570 nan 8.270 nan 0.000 0.460 231 K N 0.817 121.132 120.400 -0.140 0.000 2.448 231 K HA 0.023 4.345 4.320 0.003 0.000 0.278 231 K C 0.827 177.395 176.600 -0.055 0.000 1.009 231 K CA 1.441 57.676 56.287 -0.086 0.000 0.995 231 K CB 0.297 32.714 32.500 -0.138 0.000 0.917 231 K HN 0.709 nan 8.250 nan 0.000 0.481 232 G N 3.178 111.970 108.800 -0.015 0.000 2.199 232 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 232 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 232 G C 0.212 175.124 174.900 0.020 0.000 0.982 232 G CA 0.465 45.563 45.100 -0.003 0.000 0.632 232 G HN 0.612 nan 8.290 nan 0.000 0.529 233 Q N 0.191 120.013 119.800 0.038 0.000 2.211 233 Q HA 0.313 4.655 4.340 0.003 0.000 0.301 233 Q C -0.634 175.430 176.000 0.108 0.000 0.884 233 Q CA -0.255 55.585 55.803 0.062 0.000 1.115 233 Q CB 0.541 29.311 28.738 0.054 0.000 1.217 233 Q HN 0.530 nan 8.270 nan 0.000 0.451 234 E N 1.765 122.038 120.200 0.121 0.000 1.944 234 E HA 0.102 4.454 4.350 0.003 0.000 0.272 234 E C -0.510 176.251 176.600 0.268 0.000 1.195 234 E CA -0.033 56.487 56.400 0.200 0.000 0.926 234 E CB 0.399 30.195 29.700 0.159 0.000 1.051 234 E HN 0.241 nan 8.360 nan 0.000 0.404 235 S N 1.655 117.520 115.700 0.275 0.000 2.565 235 S HA 0.652 5.124 4.470 0.003 0.000 0.269 235 S C -1.371 173.238 174.600 0.015 0.000 1.153 235 S CA -1.104 57.195 58.200 0.165 0.000 0.835 235 S CB 0.893 64.144 63.200 0.086 0.000 1.122 235 S HN 0.248 nan 8.310 nan 0.000 0.462 236 F N 2.312 121.937 119.950 -0.542 0.000 2.610 236 F HA 0.590 5.118 4.527 0.002 0.000 0.355 236 F C -0.714 174.826 175.800 -0.433 0.000 1.140 236 F CA -1.185 56.388 58.000 -0.712 0.000 1.037 236 F CB 1.201 39.421 39.000 -1.301 0.000 1.287 236 F HN 0.723 nan 8.300 nan 0.000 0.457 237 N N 4.209 122.443 118.700 -0.777 0.000 2.553 237 N HA 0.240 4.982 4.740 0.003 0.000 0.298 237 N C 0.162 175.272 175.510 -0.668 0.000 1.596 237 N CA -0.069 52.596 53.050 -0.642 0.000 0.910 237 N CB 1.485 39.798 38.487 -0.289 0.000 1.336 237 N HN 0.748 nan 8.380 nan 0.000 0.497 238 G N -0.304 107.800 108.800 -1.160 0.000 2.887 238 G HA2 0.425 4.387 3.960 0.003 0.000 0.277 238 G HA3 0.425 4.387 3.960 0.003 0.000 0.277 238 G C -0.534 174.043 174.900 -0.539 0.000 1.346 238 G CA -0.253 44.479 45.100 -0.613 0.000 1.058 238 G HN 0.033 nan 8.290 nan 0.000 0.535 239 Q N -0.559 119.138 119.800 -0.171 0.000 2.256 239 Q HA 0.425 4.768 4.340 0.003 0.000 0.257 239 Q C -0.564 175.477 176.000 0.069 0.000 0.936 239 Q CA -0.610 55.154 55.803 -0.065 0.000 0.903 239 Q CB 2.560 31.266 28.738 -0.052 0.000 1.263 239 Q HN 0.226 nan 8.270 nan 0.000 0.440 240 V N 5.426 125.404 119.914 0.107 0.000 2.572 240 V HA 0.118 4.240 4.120 0.003 0.000 0.291 240 V C -1.591 174.414 176.094 -0.149 0.000 1.039 240 V CA -1.026 61.281 62.300 0.011 0.000 1.055 240 V CB 0.375 32.263 31.823 0.109 0.000 0.969 240 V HN 0.711 nan 8.190 nan 0.000 0.482 241 P HA 0.177 nan 4.420 nan 0.000 0.272 241 P C -0.533 176.734 177.300 -0.056 0.000 1.223 241 P CA -0.562 62.446 63.100 -0.154 0.000 0.784 241 P CB 0.909 32.504 31.700 -0.175 0.000 0.923 242 R N 1.367 121.848 120.500 -0.032 0.000 2.459 242 R HA 0.278 4.621 4.340 0.003 0.000 0.281 242 R C -0.151 176.058 176.300 -0.152 0.000 1.050 242 R CA -0.331 55.722 56.100 -0.080 0.000 1.055 242 R CB 0.487 30.759 30.300 -0.047 0.000 1.045 242 R HN 0.462 nan 8.270 nan 0.000 0.495 243 D N 0.000 120.213 120.400 -0.311 0.000 6.856 243 D HA 0.000 4.642 4.640 0.003 0.000 0.175 243 D CA 0.000 53.724 54.000 -0.459 0.000 0.868 243 D CB 0.000 40.192 40.800 -1.013 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683