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 2hck_1_A DATA FIRST_RESID 82 DATA SEQUENCE EDIIVVALYD YEAIHHEDLS FQKGDQMVVL EESXGEWWKA RSLATRKEGY DATA SEQUENCE IPSNYVARVD SLETEEWFFK GISRKDAERQ LLAPGNMLGS FMIRDSETTK DATA SEQUENCE GSYSLSVRDY DPRQGDTVKH YKIRTLDNGG FYISPRSTFS TLQELVDHYK DATA SEQUENCE KGNDGLCQKL SVPCMSSKPQ KPWEXKDAWE IPRESLKLEK KLGAGQFGEV DATA SEQUENCE WMATYNKHTK VAVKTMKPGS MSVEAFLAEA NVMKTLQHDK LVKLHAVVTK DATA SEQUENCE EPIYIITEFM AKGSLLDFLK SDEGSKQPLP KLIDFSAQIA EGMAFIEQRN DATA SEQUENCE YIHRDLRAAN ILVSASLVCK IADFGLARVG XXXXXXXXXX AKFPIKWTAP DATA SEQUENCE EAINFGSFTI KSDVWSFGIL LMEIVTYGRI PYPGMSNPEV IRALERGYRM DATA SEQUENCE PRPENCPEEL YNIMMRCWKN RPEERPTFEY IQSVLDDFYT ATESQXQQQP 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 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.595 176.600 -0.008 0.000 1.382 82 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 82 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 83 D N 0.070 120.465 120.400 -0.009 0.000 2.450 83 D HA 0.368 nan 4.640 nan 0.000 0.238 83 D C -1.649 174.643 176.300 -0.013 0.000 1.020 83 D CA -0.467 53.525 54.000 -0.013 0.000 1.010 83 D CB 1.333 42.126 40.800 -0.012 0.000 1.342 83 D HN 0.028 8.394 8.370 -0.007 0.000 0.530 84 I N -0.071 120.488 120.570 -0.019 0.000 2.322 84 I HA 0.135 nan 4.170 nan 0.000 0.292 84 I C -0.804 175.313 176.117 0.001 0.000 1.060 84 I CA -0.484 60.809 61.300 -0.013 0.000 1.309 84 I CB 0.030 38.011 38.000 -0.031 0.000 1.415 84 I HN 0.349 8.543 8.210 -0.026 0.000 0.492 85 I N 8.406 128.979 120.570 0.006 0.000 2.312 85 I HA 0.669 nan 4.170 nan 0.000 0.290 85 I C -1.891 174.234 176.117 0.013 0.000 1.008 85 I CA -1.265 60.040 61.300 0.008 0.000 1.226 85 I CB 1.186 39.185 38.000 -0.001 0.000 1.371 85 I HN -0.054 8.158 8.210 0.003 0.000 0.468 86 V N 4.789 124.717 119.914 0.023 0.000 3.302 86 V HA 0.899 nan 4.120 nan 0.000 0.316 86 V C -2.468 173.605 176.094 -0.036 0.000 1.111 86 V CA -3.143 59.170 62.300 0.021 0.000 1.029 86 V CB 2.371 34.246 31.823 0.087 0.000 1.170 86 V HN 0.167 8.370 8.190 0.021 0.000 0.452 87 V N -1.426 118.448 119.914 -0.067 0.000 2.808 87 V HA 0.656 nan 4.120 nan 0.000 0.308 87 V C -1.932 174.076 176.094 -0.144 0.000 1.099 87 V CA -2.265 59.972 62.300 -0.103 0.000 0.920 87 V CB 4.349 36.121 31.823 -0.084 0.000 1.014 87 V HN 0.346 8.504 8.190 -0.053 0.000 0.425 88 A N 7.322 130.040 122.820 -0.170 0.000 2.438 88 A HA 0.364 nan 4.320 nan 0.000 0.280 88 A C -0.103 177.458 177.584 -0.038 0.000 1.160 88 A CA 0.115 52.081 52.037 -0.119 0.000 0.821 88 A CB -0.018 18.953 19.000 -0.048 0.000 1.101 88 A HN 0.554 8.613 8.150 -0.151 0.000 0.515 89 L N 3.657 124.831 121.223 -0.082 0.000 2.179 89 L HA -0.085 nan 4.340 nan 0.000 0.208 89 L C -0.201 176.405 176.870 -0.440 0.000 1.096 89 L CA 1.665 56.294 54.840 -0.350 0.000 0.779 89 L CB -0.099 41.556 42.059 -0.675 0.000 0.922 89 L HN 0.522 8.724 8.230 -0.048 0.000 0.443 90 Y N -5.266 115.144 120.300 0.184 0.000 2.638 90 Y HA 0.048 nan 4.550 nan 0.000 0.339 90 Y C -2.082 174.046 175.900 0.380 0.000 1.084 90 Y CA -2.204 56.019 58.100 0.204 0.000 1.068 90 Y CB 2.893 41.427 38.460 0.124 0.000 1.294 90 Y HN -0.887 7.601 8.280 0.346 0.000 0.480 91 D N -1.137 119.534 120.400 0.451 0.000 2.382 91 D HA 0.023 nan 4.640 nan 0.000 0.245 91 D C -1.818 174.635 176.300 0.255 0.000 1.120 91 D CA 0.581 54.764 54.000 0.304 0.000 0.890 91 D CB 0.462 41.355 40.800 0.155 0.000 1.201 91 D HN -0.019 8.594 8.370 0.405 0.000 0.433 92 Y N 2.828 122.905 120.300 -0.372 0.000 2.409 92 Y HA 0.189 nan 4.550 nan 0.000 0.343 92 Y C -2.613 172.956 175.900 -0.551 0.000 0.973 92 Y CA -1.423 56.256 58.100 -0.702 0.000 1.064 92 Y CB 3.454 40.986 38.460 -1.546 0.000 1.207 92 Y HN 0.733 8.824 8.280 -0.315 0.000 0.452 93 E N 6.886 126.408 120.200 -1.129 0.000 2.092 93 E HA 0.235 nan 4.350 nan 0.000 0.271 93 E C -1.116 174.842 176.600 -1.070 0.000 0.919 93 E CA -2.441 53.493 56.400 -0.776 0.000 0.760 93 E CB -1.007 28.390 29.700 -0.504 0.000 1.106 93 E HN 0.078 7.490 8.360 -1.579 0.000 0.408 94 A N 5.452 127.871 122.820 -0.667 0.000 2.546 94 A HA -0.053 nan 4.320 nan 0.000 0.243 94 A C -0.277 177.063 177.584 -0.406 0.000 1.063 94 A CA 0.974 52.769 52.037 -0.404 0.000 0.757 94 A CB 0.495 19.415 19.000 -0.133 0.000 0.991 94 A HN 0.569 8.439 8.150 -0.467 0.000 0.503 95 I N -4.440 115.890 120.570 -0.400 0.000 4.050 95 I HA 0.367 nan 4.170 nan 0.000 0.328 95 I C -1.453 174.273 176.117 -0.651 0.000 1.439 95 I CA -0.592 60.364 61.300 -0.574 0.000 1.099 95 I CB 0.839 38.436 38.000 -0.673 0.000 1.469 95 I HN -0.124 8.308 8.210 -0.265 -0.381 0.572 96 H N -1.720 117.313 119.070 -0.062 0.000 2.941 96 H HA 0.431 nan 4.556 nan 0.000 0.344 96 H C 1.329 176.644 175.328 -0.020 0.000 1.235 96 H CA -0.777 55.213 56.048 -0.097 0.000 1.149 96 H CB 3.067 32.729 29.762 -0.167 0.000 1.885 96 H HN -0.590 7.851 8.280 -0.138 -0.244 0.558 97 H N 2.031 121.151 119.070 0.083 0.000 2.252 97 H HA -0.346 nan 4.556 nan 0.000 0.292 97 H C 0.943 176.296 175.328 0.042 0.000 1.082 97 H CA 2.963 59.033 56.048 0.037 0.000 1.229 97 H CB 0.345 30.118 29.762 0.019 0.000 1.353 97 H HN 0.759 9.031 8.280 -0.015 0.000 0.488 98 E N -3.380 116.947 120.200 0.211 0.000 2.481 98 E HA 0.107 nan 4.350 nan 0.000 0.198 98 E C -1.191 175.528 176.600 0.199 0.000 1.027 98 E CA -0.133 56.366 56.400 0.165 0.000 0.900 98 E CB 0.212 30.021 29.700 0.183 0.000 0.993 98 E HN 0.135 8.618 8.360 0.205 0.000 0.482 99 D N -0.723 119.808 120.400 0.218 0.000 2.344 99 D HA 0.126 nan 4.640 nan 0.000 0.244 99 D C -0.196 176.286 176.300 0.303 0.000 1.134 99 D CA -0.343 53.862 54.000 0.342 0.000 0.930 99 D CB 0.670 41.747 40.800 0.461 0.000 1.175 99 D HN -0.749 7.728 8.370 0.178 0.000 0.437 100 L N -0.780 120.679 121.223 0.393 0.000 2.334 100 L HA 0.235 nan 4.340 nan 0.000 0.272 100 L C -0.667 176.335 176.870 0.220 0.000 1.020 100 L CA -0.593 54.430 54.840 0.305 0.000 0.812 100 L CB 2.824 45.112 42.059 0.382 0.000 1.264 100 L HN 0.067 8.617 8.230 0.534 0.000 0.439 101 S N 0.670 116.428 115.700 0.095 0.000 2.578 101 S HA 0.439 nan 4.470 nan 0.000 0.283 101 S C -1.355 173.327 174.600 0.136 0.000 1.195 101 S CA 0.203 58.356 58.200 -0.078 0.000 1.050 101 S CB 1.493 64.630 63.200 -0.105 0.000 1.012 101 S HN 0.020 8.398 8.310 0.113 0.000 0.511 102 F N -0.806 119.207 119.950 0.104 0.000 2.650 102 F HA 0.414 nan 4.527 nan 0.000 0.310 102 F C -2.066 173.796 175.800 0.103 0.000 1.112 102 F CA -1.599 56.461 58.000 0.100 0.000 0.986 102 F CB 1.700 40.771 39.000 0.118 0.000 1.285 102 F HN 0.048 8.061 8.300 -0.479 0.000 0.440 103 Q N 0.384 120.361 119.800 0.294 0.000 2.308 103 Q HA 0.417 nan 4.340 nan 0.000 0.207 103 Q C 0.371 176.529 176.000 0.262 0.000 1.035 103 Q CA -1.387 54.541 55.803 0.209 0.000 1.008 103 Q CB 1.765 30.578 28.738 0.125 0.000 1.168 103 Q HN 0.119 8.924 8.270 0.270 -0.373 0.565 104 K N -0.610 119.897 120.400 0.179 0.000 2.270 104 K HA -0.221 nan 4.320 nan 0.000 0.276 104 K C 0.477 177.117 176.600 0.067 0.000 1.023 104 K CA 0.897 57.258 56.287 0.122 0.000 0.955 104 K CB 0.260 32.800 32.500 0.067 0.000 0.975 104 K HN -0.169 8.266 8.250 0.142 -0.101 0.471 105 G N 4.092 112.906 108.800 0.023 0.000 2.234 105 G HA2 -0.431 nan 3.960 nan 0.000 0.235 105 G HA3 -0.431 nan 3.960 nan 0.000 0.235 105 G C -0.530 174.376 174.900 0.011 0.000 0.997 105 G CA -0.234 44.869 45.100 0.005 0.000 0.623 105 G HN 0.509 8.801 8.290 0.004 0.000 0.514 106 D N 3.118 123.540 120.400 0.036 0.000 2.425 106 D HA -0.038 nan 4.640 nan 0.000 0.247 106 D C -0.911 175.373 176.300 -0.027 0.000 1.147 106 D CA 1.594 55.612 54.000 0.031 0.000 0.879 106 D CB 0.374 41.231 40.800 0.096 0.000 1.179 106 D HN -0.475 7.838 8.370 0.069 0.099 0.456 107 Q N 0.854 120.640 119.800 -0.022 0.000 2.204 107 Q HA 0.814 nan 4.340 nan 0.000 0.254 107 Q C -0.591 175.385 176.000 -0.040 0.000 0.981 107 Q CA -0.505 55.274 55.803 -0.039 0.000 0.897 107 Q CB 3.173 31.899 28.738 -0.021 0.000 1.273 107 Q HN 0.222 8.491 8.270 -0.003 0.000 0.464 108 M N -1.024 118.551 119.600 -0.043 0.000 2.622 108 M HA 0.554 nan 4.480 nan 0.000 0.276 108 M C -2.136 174.164 176.300 0.001 0.000 1.265 108 M CA -0.395 54.887 55.300 -0.029 0.000 0.850 108 M CB 5.481 38.036 32.600 -0.073 0.000 1.720 108 M HN 0.047 8.315 8.290 -0.038 0.000 0.465 109 V N 0.004 119.928 119.914 0.017 0.000 2.628 109 V HA 0.738 nan 4.120 nan 0.000 0.306 109 V C -1.605 174.511 176.094 0.037 0.000 1.045 109 V CA -1.468 60.843 62.300 0.019 0.000 0.905 109 V CB 2.083 33.910 31.823 0.007 0.000 0.997 109 V HN 0.121 8.394 8.190 0.020 -0.071 0.436 110 V N 5.164 125.097 119.914 0.031 0.000 2.539 110 V HA 0.679 nan 4.120 nan 0.000 0.292 110 V C -1.705 174.370 176.094 -0.032 0.000 1.045 110 V CA -1.331 60.987 62.300 0.030 0.000 0.945 110 V CB 1.337 33.176 31.823 0.027 0.000 0.993 110 V HN -0.044 8.153 8.190 0.012 0.000 0.464 111 L N 5.443 126.654 121.223 -0.020 0.000 2.948 111 L HA 0.413 nan 4.340 nan 0.000 0.259 111 L C 0.153 176.994 176.870 -0.049 0.000 1.136 111 L CA 0.669 55.487 54.840 -0.036 0.000 0.959 111 L CB 2.290 44.340 42.059 -0.016 0.000 1.370 111 L HN 0.838 8.989 8.230 0.030 0.097 0.552 112 E N -1.438 118.735 120.200 -0.044 0.000 2.311 112 E HA 0.116 nan 4.350 nan 0.000 0.281 112 E C -1.742 174.754 176.600 -0.172 0.000 0.905 112 E CA -0.356 56.020 56.400 -0.040 0.000 0.778 112 E CB 3.574 33.336 29.700 0.103 0.000 1.240 112 E HN -0.499 7.848 8.360 -0.022 0.000 0.410 113 E N 5.010 124.986 120.200 -0.373 0.000 2.282 113 E HA 0.180 nan 4.350 nan 0.000 0.247 113 E C -0.829 175.734 176.600 -0.063 0.000 1.113 113 E CA -0.797 55.170 56.400 -0.721 0.000 1.095 113 E CB 0.162 29.336 29.700 -0.877 0.000 1.328 113 E HN 0.436 8.631 8.360 -0.275 0.000 0.463 117 E N 1.528 121.782 120.200 0.090 0.000 2.338 117 E HA -0.129 nan 4.350 nan 0.000 0.197 117 E C -0.400 175.997 176.600 -0.338 0.000 1.007 117 E CA 1.289 57.596 56.400 -0.155 0.000 0.849 117 E CB 0.602 30.202 29.700 -0.167 0.000 0.774 117 E HN 0.281 8.723 8.360 0.137 0.000 0.506 118 W N -2.236 119.060 121.300 -0.008 0.000 2.600 118 W HA 0.230 nan 4.660 nan 0.000 0.325 118 W C -1.909 174.803 176.519 0.322 0.000 1.034 118 W CA -1.352 56.006 57.345 0.020 0.000 1.226 118 W CB 1.752 31.133 29.460 -0.132 0.000 1.379 118 W HN -0.830 7.497 8.180 0.330 0.051 0.466 119 W N 1.918 123.421 121.300 0.338 0.000 2.551 119 W HA 0.408 nan 4.660 nan 0.000 0.330 119 W C -1.129 175.621 176.519 0.386 0.000 1.063 119 W CA -3.384 54.135 57.345 0.290 0.000 1.222 119 W CB 2.176 31.728 29.460 0.152 0.000 1.349 119 W HN 0.736 9.187 8.180 0.451 0.000 0.536 120 K N 3.391 124.081 120.400 0.483 0.000 2.310 120 K HA 0.246 nan 4.320 nan 0.000 0.290 120 K C -1.560 175.128 176.600 0.148 0.000 1.077 120 K CA -0.253 56.168 56.287 0.223 0.000 0.922 120 K CB 0.630 33.130 32.500 -0.001 0.000 1.057 120 K HN 0.296 8.671 8.250 0.380 0.103 0.479 121 A N 5.518 128.426 122.820 0.148 0.000 2.386 121 A HA 0.795 nan 4.320 nan 0.000 0.308 121 A C -2.591 175.032 177.584 0.065 0.000 1.128 121 A CA -2.307 49.797 52.037 0.113 0.000 0.789 121 A CB 3.777 22.857 19.000 0.133 0.000 1.325 121 A HN 0.619 8.857 8.150 0.147 0.000 0.437 122 R N -0.560 119.967 120.500 0.045 0.000 2.409 122 R HA 0.427 nan 4.340 nan 0.000 0.313 122 R C -1.052 175.270 176.300 0.038 0.000 0.953 122 R CA -1.718 54.403 56.100 0.034 0.000 0.849 122 R CB 2.968 33.278 30.300 0.016 0.000 1.171 122 R HN 0.129 8.500 8.270 0.042 -0.076 0.458 123 S N 5.638 121.372 115.700 0.056 0.000 2.516 123 S HA -0.002 nan 4.470 nan 0.000 0.282 123 S C 0.678 175.300 174.600 0.035 0.000 1.286 123 S CA -0.314 57.918 58.200 0.053 0.000 1.066 123 S CB 0.790 64.045 63.200 0.091 0.000 0.884 123 S HN 0.443 8.793 8.310 0.067 0.000 0.491 124 L N 7.178 128.414 121.223 0.022 0.000 2.127 124 L HA -0.236 nan 4.340 nan 0.000 0.211 124 L C 0.792 177.676 176.870 0.023 0.000 1.089 124 L CA 2.943 57.792 54.840 0.016 0.000 0.757 124 L CB -0.624 41.440 42.059 0.008 0.000 0.899 124 L HN 0.311 8.549 8.230 0.013 0.000 0.434 125 A N -4.093 118.747 122.820 0.034 0.000 2.072 125 A HA -0.059 nan 4.320 nan 0.000 0.216 125 A C 0.532 178.142 177.584 0.044 0.000 1.156 125 A CA 2.320 54.382 52.037 0.041 0.000 0.701 125 A CB 0.004 19.037 19.000 0.056 0.000 0.816 125 A HN -0.138 7.995 8.150 0.037 0.039 0.458 126 T N -7.568 107.015 114.554 0.050 0.000 2.955 126 T HA 0.173 nan 4.350 nan 0.000 0.251 126 T C 0.780 175.500 174.700 0.034 0.000 1.002 126 T CA -0.404 61.723 62.100 0.046 0.000 0.970 126 T CB 1.402 70.307 68.868 0.061 0.000 1.091 126 T HN -0.426 7.740 8.240 0.054 0.106 0.495 127 R N -3.061 117.458 120.500 0.032 0.000 3.922 127 R HA -0.375 nan 4.340 nan 0.000 0.447 127 R C -0.707 175.607 176.300 0.022 0.000 1.035 127 R CA 1.170 57.283 56.100 0.022 0.000 1.289 127 R CB -2.496 27.813 30.300 0.015 0.000 1.906 127 R HN 0.232 8.523 8.270 0.035 0.000 0.540 128 K N 0.575 120.994 120.400 0.033 0.000 2.270 128 K HA -0.013 nan 4.320 nan 0.000 0.276 128 K C -0.439 176.179 176.600 0.030 0.000 1.023 128 K CA 0.077 56.381 56.287 0.029 0.000 0.955 128 K CB 0.435 32.960 32.500 0.041 0.000 0.975 128 K HN -0.269 7.941 8.250 0.044 0.065 0.471 129 E N 1.008 121.213 120.200 0.008 0.000 2.504 129 E HA 0.595 nan 4.350 nan 0.000 0.253 129 E C 0.225 176.815 176.600 -0.017 0.000 1.151 129 E CA -1.308 55.087 56.400 -0.007 0.000 0.972 129 E CB 1.800 31.477 29.700 -0.040 0.000 1.247 129 E HN 0.154 8.513 8.360 -0.002 0.000 0.519 130 G N -3.378 105.378 108.800 -0.073 0.000 2.332 130 G HA2 -0.007 nan 3.960 nan 0.000 0.265 130 G HA3 -0.007 nan 3.960 nan 0.000 0.265 130 G C -2.942 171.885 174.900 -0.122 0.000 1.329 130 G CA -0.203 44.826 45.100 -0.118 0.000 0.949 130 G HN -0.199 8.042 8.290 -0.081 0.000 0.476 131 Y N -1.947 118.469 120.300 0.193 0.000 2.528 131 Y HA 0.791 nan 4.550 nan 0.000 0.335 131 Y C -1.650 174.510 175.900 0.434 0.000 1.093 131 Y CA -0.794 57.481 58.100 0.292 0.000 1.134 131 Y CB 3.850 42.451 38.460 0.236 0.000 1.253 131 Y HN -0.293 8.142 8.280 0.258 0.000 0.478 132 I N 0.038 121.006 120.570 0.664 0.000 2.646 132 I HA 0.480 nan 4.170 nan 0.000 0.299 132 I C -2.399 173.810 176.117 0.153 0.000 1.036 132 I CA -4.445 57.121 61.300 0.443 0.000 1.074 132 I CB 4.416 42.578 38.000 0.269 0.000 1.258 132 I HN 0.697 9.343 8.210 0.727 0.000 0.430 133 P HA 0.293 nan 4.420 nan 0.000 0.275 133 P C 0.323 177.375 177.300 -0.413 0.000 1.276 133 P CA -0.462 62.219 63.100 -0.698 0.000 0.782 133 P CB -0.537 30.521 31.700 -1.069 0.000 0.851 134 S N 5.823 121.162 115.700 -0.601 0.000 2.400 134 S HA -0.401 nan 4.470 nan 0.000 0.232 134 S C 1.137 175.456 174.600 -0.468 0.000 1.025 134 S CA 3.286 60.983 58.200 -0.840 0.000 0.993 134 S CB -0.548 61.813 63.200 -1.398 0.000 0.808 134 S HN 0.719 8.524 8.310 -0.660 0.109 0.478 135 N N 0.300 118.840 118.700 -0.267 0.000 2.485 135 N HA -0.155 nan 4.740 nan 0.000 0.199 135 N C -0.239 175.290 175.510 0.032 0.000 1.236 135 N CA 0.715 53.693 53.050 -0.120 0.000 0.852 135 N CB -1.347 37.067 38.487 -0.122 0.000 1.018 135 N HN 0.229 8.411 8.380 -0.304 0.016 0.457 136 Y N -3.271 116.976 120.300 -0.089 0.000 2.453 136 Y HA 0.116 nan 4.550 nan 0.000 0.247 136 Y C -1.491 174.403 175.900 -0.010 0.000 1.124 136 Y CA 0.392 58.566 58.100 0.124 0.000 1.243 136 Y CB 1.740 40.363 38.460 0.272 0.000 1.213 136 Y HN -0.223 8.048 8.280 0.112 0.076 0.523 137 V N -6.854 113.056 119.914 -0.007 0.000 3.103 137 V HA 0.796 nan 4.120 nan 0.000 0.318 137 V C -1.635 174.400 176.094 -0.098 0.000 1.114 137 V CA -3.453 58.790 62.300 -0.095 0.000 1.020 137 V CB 3.266 35.006 31.823 -0.139 0.000 1.085 137 V HN -0.662 7.435 8.190 -0.065 0.054 0.446 138 A N 0.092 122.869 122.820 -0.072 0.000 2.609 138 A HA 0.471 nan 4.320 nan 0.000 0.291 138 A C -2.173 175.409 177.584 -0.003 0.000 1.096 138 A CA -1.066 50.947 52.037 -0.039 0.000 0.684 138 A CB 3.303 22.259 19.000 -0.072 0.000 1.282 138 A HN -0.087 8.016 8.150 -0.078 0.000 0.412 139 R N 0.201 120.719 120.500 0.029 0.000 2.537 139 R HA 0.173 nan 4.340 nan 0.000 0.280 139 R C 0.063 176.355 176.300 -0.014 0.000 1.058 139 R CA 0.171 56.288 56.100 0.029 0.000 1.057 139 R CB 0.933 31.261 30.300 0.045 0.000 0.973 139 R HN 0.353 8.646 8.270 0.038 0.000 0.438 140 V N 7.245 127.147 119.914 -0.020 0.000 2.740 140 V HA -0.181 nan 4.120 nan 0.000 0.303 140 V C 0.153 176.222 176.094 -0.042 0.000 1.054 140 V CA 1.817 64.094 62.300 -0.039 0.000 1.106 140 V CB -0.521 31.283 31.823 -0.032 0.000 0.957 140 V HN 0.005 8.191 8.190 -0.007 0.000 0.486 141 D N 1.525 121.887 120.400 -0.064 0.000 3.067 141 D HA -0.310 nan 4.640 nan 0.000 0.216 141 D C -0.400 175.853 176.300 -0.078 0.000 1.162 141 D CA 1.622 55.580 54.000 -0.069 0.000 0.960 141 D CB -0.487 40.289 40.800 -0.040 0.000 1.129 141 D HN 0.547 8.871 8.370 -0.077 0.000 0.408 142 S N -1.193 114.459 115.700 -0.081 0.000 2.617 142 S HA 0.068 nan 4.470 nan 0.000 0.269 142 S C 1.719 176.221 174.600 -0.163 0.000 1.292 142 S CA -0.023 58.122 58.200 -0.091 0.000 1.010 142 S CB 2.458 65.625 63.200 -0.055 0.000 0.944 142 S HN -0.633 7.549 8.310 -0.070 0.086 0.536 143 L N 3.297 124.384 121.223 -0.226 0.000 2.167 143 L HA -0.512 nan 4.340 nan 0.000 0.241 143 L C 2.334 178.974 176.870 -0.384 0.000 1.123 143 L CA 3.616 58.209 54.840 -0.412 0.000 0.849 143 L CB -1.655 40.019 42.059 -0.641 0.000 0.947 143 L HN 0.548 8.667 8.230 -0.186 0.000 0.449 144 E N -2.602 117.481 120.200 -0.194 0.000 2.147 144 E HA -0.409 nan 4.350 nan 0.000 0.199 144 E C 1.975 178.429 176.600 -0.243 0.000 1.005 144 E CA 2.723 59.081 56.400 -0.071 0.000 0.810 144 E CB -0.615 29.056 29.700 -0.048 0.000 0.736 144 E HN 0.434 8.663 8.360 -0.169 0.029 0.460 145 T N 0.355 114.749 114.554 -0.266 0.000 2.653 145 T HA -0.291 nan 4.350 nan 0.000 0.268 145 T C 1.231 175.684 174.700 -0.411 0.000 1.035 145 T CA 2.985 64.908 62.100 -0.296 0.000 1.154 145 T CB -0.179 68.550 68.868 -0.232 0.000 0.862 145 T HN -0.561 7.516 8.240 -0.225 0.029 0.441 146 E N 1.572 121.426 120.200 -0.577 0.000 1.944 146 E HA 0.015 nan 4.350 nan 0.000 0.272 146 E C 0.810 176.785 176.600 -1.042 0.000 1.195 146 E CA -1.069 54.793 56.400 -0.897 0.000 0.926 146 E CB -1.022 27.926 29.700 -1.254 0.000 1.051 146 E HN -0.217 7.660 8.360 -0.555 0.150 0.404 147 E N 5.233 125.027 120.200 -0.675 0.000 2.540 147 E HA -0.480 nan 4.350 nan 0.000 0.250 147 E C 0.764 177.071 176.600 -0.489 0.000 1.152 147 E CA 3.699 59.803 56.400 -0.495 0.000 1.129 147 E CB -0.792 28.754 29.700 -0.257 0.000 0.955 147 E HN 0.119 8.141 8.360 -0.518 0.027 0.451 148 W N -8.637 112.538 121.300 -0.209 0.000 3.047 148 W HA 0.061 nan 4.660 nan 0.000 0.250 148 W C -0.536 175.900 176.519 -0.139 0.000 1.314 148 W CA -2.581 54.671 57.345 -0.155 0.000 1.540 148 W CB -0.008 29.484 29.460 0.054 0.000 1.127 148 W HN -0.514 6.975 8.180 -1.027 0.075 0.679 149 F N 1.943 121.740 119.950 -0.255 0.000 2.408 149 F HA 0.289 nan 4.527 nan 0.000 0.344 149 F C -1.746 173.739 175.800 -0.525 0.000 1.112 149 F CA -0.953 56.969 58.000 -0.129 0.000 1.096 149 F CB 1.542 40.375 39.000 -0.278 0.000 1.129 149 F HN -0.228 7.707 8.300 -0.491 0.070 0.486 150 F N 8.541 127.853 119.950 -1.064 0.000 2.403 150 F HA 0.252 nan 4.527 nan 0.000 0.355 150 F C -0.761 174.549 175.800 -0.817 0.000 1.119 150 F CA -0.855 56.729 58.000 -0.693 0.000 1.007 150 F CB 1.701 40.487 39.000 -0.358 0.000 1.194 150 F HN 0.705 8.300 8.300 -1.175 0.000 0.443 151 K N 5.631 125.850 120.400 -0.302 0.000 1.975 151 K HA -0.159 nan 4.320 nan 0.000 0.217 151 K C 2.161 178.775 176.600 0.023 0.000 1.037 151 K CA 2.145 58.402 56.287 -0.049 0.000 0.971 151 K CB 0.016 32.594 32.500 0.130 0.000 0.749 151 K HN 0.294 8.444 8.250 -0.165 0.000 0.444 152 G N -1.257 107.567 108.800 0.040 0.000 3.375 152 G HA2 -0.029 nan 3.960 nan 0.000 0.247 152 G HA3 -0.029 nan 3.960 nan 0.000 0.247 152 G C -0.592 174.324 174.900 0.027 0.000 1.343 152 G CA -0.675 44.454 45.100 0.048 0.000 1.368 152 G HN 0.125 8.435 8.290 0.034 0.000 0.549 153 I N 1.185 121.761 120.570 0.011 0.000 2.519 153 I HA 0.058 nan 4.170 nan 0.000 0.287 153 I C 0.065 176.186 176.117 0.007 0.000 1.047 153 I CA -2.068 59.227 61.300 -0.007 0.000 1.381 153 I CB 0.408 38.389 38.000 -0.032 0.000 1.417 153 I HN -0.507 7.623 8.210 0.008 0.086 0.540 154 S N 6.110 121.809 115.700 -0.002 0.000 2.707 154 S HA 0.288 nan 4.470 nan 0.000 0.276 154 S C 0.559 175.142 174.600 -0.029 0.000 1.179 154 S CA -1.318 56.882 58.200 -0.000 0.000 0.992 154 S CB 2.535 65.742 63.200 0.012 0.000 1.030 154 S HN -0.036 8.268 8.310 -0.011 0.000 0.554 155 R N -0.103 120.361 120.500 -0.061 0.000 2.148 155 R HA -0.193 nan 4.340 nan 0.000 0.223 155 R C 1.891 178.156 176.300 -0.058 0.000 1.088 155 R CA 3.240 59.252 56.100 -0.147 0.000 0.985 155 R CB -0.028 30.126 30.300 -0.243 0.000 0.880 155 R HN 0.678 9.251 8.270 -0.049 -0.332 0.451 156 K N -1.477 118.915 120.400 -0.014 0.000 2.137 156 K HA -0.173 nan 4.320 nan 0.000 0.202 156 K C 1.730 178.334 176.600 0.007 0.000 1.052 156 K CA 2.821 59.120 56.287 0.021 0.000 0.961 156 K CB -0.665 31.847 32.500 0.020 0.000 0.741 156 K HN -0.227 8.012 8.250 -0.019 0.000 0.452 157 D N -0.241 120.151 120.400 -0.014 0.000 2.178 157 D HA -0.237 nan 4.640 nan 0.000 0.201 157 D C 2.003 178.271 176.300 -0.054 0.000 0.980 157 D CA 3.314 57.290 54.000 -0.039 0.000 0.842 157 D CB -0.353 40.418 40.800 -0.048 0.000 0.948 157 D HN -0.521 7.842 8.370 -0.013 0.000 0.472 158 A N -0.581 122.223 122.820 -0.026 0.000 1.877 158 A HA -0.298 nan 4.320 nan 0.000 0.216 158 A C 1.805 179.392 177.584 0.005 0.000 1.186 158 A CA 3.313 55.340 52.037 -0.017 0.000 0.620 158 A CB -0.751 18.291 19.000 0.070 0.000 0.822 158 A HN -0.279 7.856 8.150 -0.014 0.006 0.443 159 E N -1.543 118.702 120.200 0.074 0.000 2.012 159 E HA -0.442 nan 4.350 nan 0.000 0.197 159 E C 2.706 179.287 176.600 -0.033 0.000 1.007 159 E CA 3.412 59.833 56.400 0.035 0.000 0.816 159 E CB -0.238 29.502 29.700 0.067 0.000 0.762 159 E HN -0.670 7.662 8.360 0.103 0.090 0.451 160 R N -1.421 119.055 120.500 -0.039 0.000 2.113 160 R HA -0.422 nan 4.340 nan 0.000 0.244 160 R C 2.850 179.099 176.300 -0.085 0.000 1.142 160 R CA 3.158 59.222 56.100 -0.061 0.000 0.953 160 R CB -0.229 30.039 30.300 -0.053 0.000 0.860 160 R HN 0.097 8.354 8.270 -0.022 0.000 0.438 161 Q N -1.930 117.804 119.800 -0.110 0.000 2.096 161 Q HA -0.275 nan 4.340 nan 0.000 0.204 161 Q C 3.173 179.077 176.000 -0.160 0.000 0.982 161 Q CA 2.940 58.649 55.803 -0.158 0.000 0.850 161 Q CB -0.161 28.436 28.738 -0.236 0.000 0.901 161 Q HN -0.120 8.089 8.270 -0.102 0.000 0.422 162 L N -0.702 120.437 121.223 -0.140 0.000 2.217 162 L HA -0.194 nan 4.340 nan 0.000 0.211 162 L C 1.159 177.976 176.870 -0.088 0.000 1.107 162 L CA 2.554 57.324 54.840 -0.117 0.000 0.783 162 L CB 0.361 42.366 42.059 -0.090 0.000 0.919 162 L HN -0.251 7.904 8.230 -0.124 0.000 0.442 163 L N -3.066 118.106 121.223 -0.085 0.000 2.650 163 L HA -0.100 nan 4.340 nan 0.000 0.235 163 L C -0.289 176.538 176.870 -0.073 0.000 1.149 163 L CA -0.423 54.369 54.840 -0.080 0.000 0.887 163 L CB -0.439 41.568 42.059 -0.086 0.000 1.021 163 L HN -0.499 7.569 8.230 -0.088 0.109 0.441 164 A N -0.048 122.727 122.820 -0.076 0.000 2.462 164 A HA 0.111 nan 4.320 nan 0.000 0.243 164 A C -2.101 175.452 177.584 -0.052 0.000 1.076 164 A CA -2.364 49.634 52.037 -0.065 0.000 0.773 164 A CB -0.511 18.443 19.000 -0.077 0.000 1.010 164 A HN -0.653 7.239 8.150 -0.089 0.204 0.493 165 P HA -0.046 nan 4.420 nan 0.000 0.269 165 P C -0.152 177.134 177.300 -0.023 0.000 1.215 165 P CA 0.935 64.019 63.100 -0.026 0.000 0.780 165 P CB 0.530 32.219 31.700 -0.017 0.000 0.898 166 G N 0.777 109.569 108.800 -0.014 0.000 2.258 166 G HA2 -0.254 nan 3.960 nan 0.000 0.233 166 G HA3 -0.254 nan 3.960 nan 0.000 0.233 166 G C -0.228 174.666 174.900 -0.010 0.000 1.006 166 G CA -0.320 44.775 45.100 -0.008 0.000 0.620 166 G HN 0.392 8.676 8.290 -0.011 0.000 0.511 167 N N 2.312 120.999 118.700 -0.021 0.000 2.381 167 N HA 0.319 nan 4.740 nan 0.000 0.254 167 N C -1.282 174.227 175.510 -0.001 0.000 1.264 167 N CA 0.075 53.113 53.050 -0.020 0.000 0.942 167 N CB 1.028 39.489 38.487 -0.043 0.000 1.190 167 N HN -0.564 7.710 8.380 -0.030 0.088 0.495 168 M N -3.471 116.138 119.600 0.015 0.000 2.791 168 M HA 0.419 nan 4.480 nan 0.000 0.286 168 M C -1.306 175.021 176.300 0.045 0.000 1.238 168 M CA -0.831 54.488 55.300 0.031 0.000 0.762 168 M CB 2.825 35.449 32.600 0.040 0.000 1.758 168 M HN 0.498 8.798 8.290 0.017 0.000 0.447 169 L N -1.157 120.099 121.223 0.055 0.000 2.360 169 L HA -0.071 nan 4.340 nan 0.000 0.276 169 L C 0.787 177.701 176.870 0.073 0.000 1.121 169 L CA 1.225 56.103 54.840 0.064 0.000 0.845 169 L CB -1.402 40.699 42.059 0.070 0.000 1.143 169 L HN 0.198 8.460 8.230 0.053 0.000 0.452 170 G N 3.123 111.973 108.800 0.084 0.000 2.232 170 G HA2 -0.386 nan 3.960 nan 0.000 0.226 170 G HA3 -0.386 nan 3.960 nan 0.000 0.226 170 G C 0.572 175.606 174.900 0.223 0.000 0.996 170 G CA -0.200 44.966 45.100 0.111 0.000 0.626 170 G HN 0.187 8.523 8.290 0.076 0.000 0.509 171 S N 4.315 120.117 115.700 0.170 0.000 2.561 171 S HA 0.091 nan 4.470 nan 0.000 0.294 171 S C -1.087 173.648 174.600 0.225 0.000 1.294 171 S CA 2.872 61.163 58.200 0.152 0.000 1.055 171 S CB 0.330 63.548 63.200 0.030 0.000 0.819 171 S HN -0.309 7.872 8.310 0.109 0.194 0.503 172 F N -1.965 118.006 119.950 0.035 0.000 3.016 172 F HA 1.057 nan 4.527 nan 0.000 0.324 172 F C -2.639 173.230 175.800 0.116 0.000 1.196 172 F CA -1.784 56.241 58.000 0.040 0.000 0.929 172 F CB 3.038 42.042 39.000 0.006 0.000 1.440 172 F HN 0.519 8.611 8.300 -0.346 0.000 0.505 173 M N -6.377 113.408 119.600 0.309 0.000 3.015 173 M HA 0.565 nan 4.480 nan 0.000 0.272 173 M C -2.573 173.952 176.300 0.375 0.000 1.085 173 M CA 0.388 55.888 55.300 0.333 0.000 0.795 173 M CB 3.938 36.733 32.600 0.325 0.000 1.632 173 M HN 0.090 8.657 8.290 0.462 0.000 0.535 174 I N -0.765 120.034 120.570 0.381 0.000 2.846 174 I HA 0.890 nan 4.170 nan 0.000 0.307 174 I C -1.746 174.481 176.117 0.184 0.000 1.053 174 I CA -1.507 60.000 61.300 0.345 0.000 1.050 174 I CB 3.759 42.034 38.000 0.458 0.000 1.239 174 I HN 0.340 8.806 8.210 0.428 0.000 0.439 175 R N 0.421 121.064 120.500 0.239 0.000 2.907 175 R HA 0.490 nan 4.340 nan 0.000 0.266 175 R C -2.275 174.265 176.300 0.400 0.000 1.031 175 R CA -1.068 55.035 56.100 0.005 0.000 0.904 175 R CB 2.069 32.360 30.300 -0.015 0.000 1.358 175 R HN 0.137 8.623 8.270 0.359 0.000 0.438 176 D N 0.671 121.257 120.400 0.310 0.000 2.365 176 D HA 0.186 nan 4.640 nan 0.000 0.237 176 D C -0.374 176.061 176.300 0.225 0.000 1.190 176 D CA -0.040 54.198 54.000 0.397 0.000 0.867 176 D CB -0.242 40.752 40.800 0.325 0.000 1.050 176 D HN 0.087 8.525 8.370 0.115 0.000 0.491 177 S N 3.891 119.719 115.700 0.213 0.000 2.544 177 S HA -0.163 nan 4.470 nan 0.000 0.290 177 S C 1.002 175.644 174.600 0.071 0.000 1.276 177 S CA 1.260 59.519 58.200 0.099 0.000 1.075 177 S CB 0.619 63.855 63.200 0.060 0.000 0.849 177 S HN -0.304 8.179 8.310 0.288 0.000 0.494 178 E N 5.118 125.341 120.200 0.038 0.000 2.442 178 E HA -0.053 nan 4.350 nan 0.000 0.195 178 E C 0.773 177.387 176.600 0.023 0.000 1.030 178 E CA 1.934 58.355 56.400 0.035 0.000 0.869 178 E CB -0.162 29.551 29.700 0.022 0.000 0.857 178 E HN 0.656 9.028 8.360 0.020 0.000 0.505 179 T N -2.284 112.276 114.554 0.011 0.000 2.990 179 T HA 0.059 nan 4.350 nan 0.000 0.237 179 T C 0.375 175.082 174.700 0.011 0.000 1.009 179 T CA 1.668 63.773 62.100 0.009 0.000 1.195 179 T CB -0.112 68.756 68.868 -0.001 0.000 0.885 179 T HN -0.047 8.195 8.240 0.004 0.000 0.424 180 T N 1.268 115.826 114.554 0.007 0.000 2.987 180 T HA 0.212 nan 4.350 nan 0.000 0.288 180 T C 0.018 174.716 174.700 -0.004 0.000 0.981 180 T CA -1.146 60.956 62.100 0.003 0.000 1.031 180 T CB -1.388 67.481 68.868 0.002 0.000 0.976 180 T HN -0.097 8.146 8.240 0.005 0.000 0.612 181 K N 5.945 126.348 120.400 0.005 0.000 2.344 181 K HA -0.162 nan 4.320 nan 0.000 0.260 181 K C 2.151 178.737 176.600 -0.024 0.000 0.988 181 K CA -0.228 56.063 56.287 0.008 0.000 0.909 181 K CB -0.007 32.507 32.500 0.024 0.000 0.968 181 K HN -0.188 8.068 8.250 0.011 0.000 0.505 182 G N 0.777 109.563 108.800 -0.022 0.000 2.228 182 G HA2 -0.407 nan 3.960 nan 0.000 0.270 182 G HA3 -0.407 nan 3.960 nan 0.000 0.270 182 G C -0.511 174.204 174.900 -0.309 0.000 0.976 182 G CA 1.222 46.278 45.100 -0.074 0.000 0.636 182 G HN 0.696 9.000 8.290 0.023 0.000 0.542 183 S N 0.467 115.961 115.700 -0.344 0.000 2.786 183 S HA 0.560 nan 4.470 nan 0.000 0.307 183 S C -1.643 172.593 174.600 -0.606 0.000 1.121 183 S CA -1.206 56.675 58.200 -0.532 0.000 0.975 183 S CB 2.321 65.415 63.200 -0.178 0.000 1.220 183 S HN -0.809 7.317 8.310 -0.177 0.078 0.550 184 Y N -1.759 118.603 120.300 0.103 0.000 2.602 184 Y HA 0.563 nan 4.550 nan 0.000 0.342 184 Y C -1.039 174.914 175.900 0.090 0.000 1.029 184 Y CA -1.484 56.685 58.100 0.114 0.000 1.080 184 Y CB 3.277 41.783 38.460 0.078 0.000 1.284 184 Y HN -0.237 7.954 8.280 -0.148 0.000 0.485 185 S N -1.855 114.012 115.700 0.279 0.000 2.651 185 S HA 0.775 nan 4.470 nan 0.000 0.279 185 S C -2.563 172.152 174.600 0.192 0.000 1.148 185 S CA -1.005 57.301 58.200 0.177 0.000 0.837 185 S CB 3.662 66.933 63.200 0.118 0.000 1.138 185 S HN 0.071 8.599 8.310 0.363 0.000 0.478 186 L N 0.740 122.080 121.223 0.195 0.000 2.410 186 L HA 0.670 nan 4.340 nan 0.000 0.270 186 L C -2.335 174.702 176.870 0.278 0.000 0.983 186 L CA -0.656 54.303 54.840 0.199 0.000 0.822 186 L CB 3.782 45.896 42.059 0.092 0.000 1.285 186 L HN 0.785 9.138 8.230 0.204 0.000 0.409 187 S N 7.391 123.247 115.700 0.259 0.000 2.478 187 S HA 0.635 nan 4.470 nan 0.000 0.312 187 S C -1.837 172.856 174.600 0.156 0.000 1.094 187 S CA -0.624 57.705 58.200 0.214 0.000 1.081 187 S CB 1.564 64.909 63.200 0.242 0.000 1.007 187 S HN 0.408 8.865 8.310 0.245 0.000 0.475 188 V N 3.607 123.578 119.914 0.095 0.000 2.588 188 V HA 0.561 nan 4.120 nan 0.000 0.304 188 V C -1.452 174.665 176.094 0.038 0.000 1.042 188 V CA -1.704 60.658 62.300 0.103 0.000 0.877 188 V CB 2.516 34.397 31.823 0.097 0.000 0.996 188 V HN 0.991 9.195 8.190 0.023 0.000 0.425 189 R N 4.674 125.203 120.500 0.049 0.000 2.438 189 R HA 0.312 nan 4.340 nan 0.000 0.287 189 R C -1.428 174.895 176.300 0.038 0.000 1.077 189 R CA 0.585 56.697 56.100 0.019 0.000 1.034 189 R CB 1.306 31.621 30.300 0.024 0.000 0.993 189 R HN 0.323 8.648 8.270 0.093 0.000 0.459 190 D N 4.096 124.517 120.400 0.035 0.000 2.752 190 D HA 0.222 nan 4.640 nan 0.000 0.313 190 D C -2.724 173.647 176.300 0.117 0.000 1.225 190 D CA -1.328 52.714 54.000 0.070 0.000 0.976 190 D CB 3.994 44.829 40.800 0.058 0.000 1.443 190 D HN 0.522 8.802 8.370 0.011 0.097 0.515 191 Y N -1.474 118.820 120.300 -0.010 0.000 2.457 191 Y HA 0.462 nan 4.550 nan 0.000 0.343 191 Y C -2.134 173.760 175.900 -0.011 0.000 0.994 191 Y CA -1.549 56.542 58.100 -0.014 0.000 1.031 191 Y CB 2.921 41.375 38.460 -0.011 0.000 1.246 191 Y HN 0.063 8.455 8.280 0.187 0.000 0.449 192 D N 6.340 127.022 120.400 0.470 0.000 2.323 192 D HA 0.360 nan 4.640 nan 0.000 0.242 192 D C -1.014 175.432 176.300 0.243 0.000 1.347 192 D CA -1.319 52.839 54.000 0.263 0.000 0.988 192 D CB 1.183 42.052 40.800 0.115 0.000 1.314 192 D HN -0.104 8.486 8.370 0.367 0.000 0.564 193 P HA -0.197 nan 4.420 nan 0.000 0.218 193 P C 0.175 177.615 177.300 0.234 0.000 1.146 193 P CA 1.246 64.561 63.100 0.359 0.000 0.820 193 P CB 0.338 32.117 31.700 0.131 0.000 0.778 194 R N -0.650 119.923 120.500 0.122 0.000 3.298 194 R HA 0.076 nan 4.340 nan 0.000 0.249 194 R C -1.452 174.864 176.300 0.027 0.000 1.563 194 R CA -0.239 55.900 56.100 0.066 0.000 1.378 194 R CB -1.445 28.888 30.300 0.055 0.000 1.250 194 R HN -0.088 8.182 8.270 0.116 0.070 0.580 195 Q N -3.080 116.714 119.800 -0.009 0.000 2.805 195 Q HA -0.058 nan 4.340 nan 0.000 0.257 195 Q C -1.635 174.212 176.000 -0.255 0.000 0.977 195 Q CA -0.505 55.235 55.803 -0.106 0.000 0.901 195 Q CB 1.432 30.117 28.738 -0.088 0.000 1.778 195 Q HN -0.536 7.617 8.270 0.031 0.136 0.441 196 G N -0.348 108.237 108.800 -0.358 0.000 2.820 196 G HA2 -0.090 nan 3.960 nan 0.000 0.158 196 G HA3 -0.090 nan 3.960 nan 0.000 0.158 196 G C -1.288 173.178 174.900 -0.723 0.000 1.715 196 G CA -0.504 44.211 45.100 -0.642 0.000 1.057 196 G HN 0.214 8.343 8.290 -0.268 0.000 0.525 197 D N -1.450 118.658 120.400 -0.486 0.000 2.382 197 D HA 0.071 nan 4.640 nan 0.000 0.240 197 D C -0.591 175.601 176.300 -0.179 0.000 1.146 197 D CA 1.524 55.361 54.000 -0.272 0.000 0.897 197 D CB 0.948 41.656 40.800 -0.153 0.000 1.197 197 D HN -0.308 7.831 8.370 -0.386 0.000 0.432 198 T N 0.506 115.001 114.554 -0.097 0.000 2.787 198 T HA 0.401 nan 4.350 nan 0.000 0.297 198 T C -2.199 172.454 174.700 -0.078 0.000 1.221 198 T CA -1.373 60.674 62.100 -0.087 0.000 1.006 198 T CB 2.868 71.695 68.868 -0.068 0.000 1.328 198 T HN 0.532 8.642 8.240 -0.052 0.098 0.509 199 V N 1.487 121.331 119.914 -0.116 0.000 2.638 199 V HA 0.609 nan 4.120 nan 0.000 0.306 199 V C -1.406 174.508 176.094 -0.300 0.000 1.052 199 V CA -1.002 61.185 62.300 -0.189 0.000 0.885 199 V CB 1.766 33.456 31.823 -0.223 0.000 0.999 199 V HN 0.422 8.545 8.190 -0.112 0.000 0.424 200 K N 4.389 124.613 120.400 -0.292 0.000 2.166 200 K HA 0.588 nan 4.320 nan 0.000 0.245 200 K C -1.318 175.017 176.600 -0.443 0.000 0.967 200 K CA -1.917 54.176 56.287 -0.325 0.000 0.863 200 K CB 3.183 35.592 32.500 -0.151 0.000 1.107 200 K HN 0.747 8.888 8.250 -0.181 0.000 0.436 201 H N -0.677 118.256 119.070 -0.228 0.000 2.768 201 H HA 0.669 nan 4.556 nan 0.000 0.371 201 H C -1.486 173.614 175.328 -0.379 0.000 1.151 201 H CA -1.332 54.636 56.048 -0.134 0.000 1.165 201 H CB 3.772 33.489 29.762 -0.074 0.000 1.722 201 H HN 0.531 8.601 8.280 -0.351 0.000 0.543 202 Y N -0.972 119.379 120.300 0.085 0.000 2.462 202 Y HA 0.218 nan 4.550 nan 0.000 0.346 202 Y C -1.691 174.208 175.900 -0.002 0.000 0.976 202 Y CA -1.414 56.686 58.100 0.000 0.000 1.044 202 Y CB 3.387 41.801 38.460 -0.076 0.000 1.230 202 Y HN 0.928 9.310 8.280 0.347 0.107 0.455 203 K N 1.436 121.902 120.400 0.110 0.000 2.144 203 K HA 0.530 nan 4.320 nan 0.000 0.270 203 K C -0.672 175.933 176.600 0.009 0.000 1.005 203 K CA -0.851 55.463 56.287 0.045 0.000 0.932 203 K CB 1.363 33.865 32.500 0.003 0.000 1.021 203 K HN 0.383 8.697 8.250 0.106 0.000 0.462 204 I N 4.826 125.408 120.570 0.019 0.000 2.436 204 I HA 0.183 nan 4.170 nan 0.000 0.289 204 I C -1.564 174.572 176.117 0.031 0.000 1.010 204 I CA -0.953 60.356 61.300 0.014 0.000 1.098 204 I CB 2.453 40.505 38.000 0.086 0.000 1.266 204 I HN -0.055 8.182 8.210 0.046 0.000 0.434 205 R N 6.872 127.375 120.500 0.005 0.000 2.740 205 R HA 0.496 nan 4.340 nan 0.000 0.282 205 R C -1.898 174.614 176.300 0.353 0.000 0.969 205 R CA -1.762 54.414 56.100 0.127 0.000 0.918 205 R CB 3.818 34.170 30.300 0.088 0.000 1.175 205 R HN 0.604 8.805 8.270 -0.115 0.000 0.464 206 T N 3.521 118.250 114.554 0.292 0.000 2.881 206 T HA 0.456 nan 4.350 nan 0.000 0.290 206 T C -1.044 173.741 174.700 0.142 0.000 1.000 206 T CA -0.021 62.243 62.100 0.274 0.000 0.978 206 T CB 1.254 70.328 68.868 0.343 0.000 0.997 206 T HN 0.194 8.554 8.240 0.201 0.000 0.443 207 L N 6.347 127.613 121.223 0.071 0.000 2.416 207 L HA 0.255 nan 4.340 nan 0.000 0.188 207 L C -0.546 176.324 176.870 0.000 0.000 1.145 207 L CA 1.606 56.464 54.840 0.030 0.000 0.826 207 L CB 1.075 43.136 42.059 0.004 0.000 1.064 207 L HN 0.718 8.974 8.230 0.043 0.000 0.490 208 D N -2.761 117.619 120.400 -0.033 0.000 2.895 208 D HA 0.073 nan 4.640 nan 0.000 0.320 208 D C -0.191 176.064 176.300 -0.076 0.000 1.249 208 D CA -0.446 53.531 54.000 -0.038 0.000 0.997 208 D CB 1.108 41.889 40.800 -0.032 0.000 1.430 208 D HN -0.375 7.962 8.370 -0.055 0.000 0.558 209 N N -0.122 118.538 118.700 -0.066 0.000 2.581 209 N HA -0.011 nan 4.740 nan 0.000 0.230 209 N C 0.117 175.561 175.510 -0.111 0.000 1.310 209 N CA 0.209 53.206 53.050 -0.088 0.000 0.886 209 N CB -1.222 37.237 38.487 -0.048 0.000 1.205 209 N HN 0.030 8.383 8.380 -0.046 0.000 0.488 210 G N -2.074 106.643 108.800 -0.138 0.000 2.784 210 G HA2 0.257 nan 3.960 nan 0.000 0.208 210 G HA3 0.257 nan 3.960 nan 0.000 0.208 210 G C -1.242 173.561 174.900 -0.163 0.000 1.120 210 G CA -0.152 44.873 45.100 -0.125 0.000 0.774 210 G HN -0.215 7.899 8.290 -0.147 0.088 0.528 211 G N -1.282 107.345 108.800 -0.289 0.000 2.368 211 G HA2 0.106 nan 3.960 nan 0.000 0.269 211 G HA3 0.106 nan 3.960 nan 0.000 0.269 211 G C -2.877 171.742 174.900 -0.468 0.000 1.291 211 G CA 0.059 44.948 45.100 -0.353 0.000 0.903 211 G HN -0.919 7.171 8.290 -0.334 0.000 0.483 212 F N -3.760 116.331 119.950 0.235 0.000 2.713 212 F HA 0.937 nan 4.527 nan 0.000 0.311 212 F C -2.284 173.786 175.800 0.450 0.000 1.141 212 F CA -1.506 56.682 58.000 0.313 0.000 0.939 212 F CB 3.632 42.793 39.000 0.269 0.000 1.325 212 F HN 0.291 8.701 8.300 0.339 0.093 0.453 213 Y N -3.605 116.932 120.300 0.394 0.000 2.725 213 Y HA 0.535 nan 4.550 nan 0.000 0.333 213 Y C -2.105 173.957 175.900 0.270 0.000 1.242 213 Y CA -1.706 56.603 58.100 0.348 0.000 1.059 213 Y CB 1.944 40.534 38.460 0.217 0.000 1.306 213 Y HN 0.754 9.413 8.280 0.631 0.000 0.454 214 I N -4.359 116.244 120.570 0.055 0.000 3.650 214 I HA 0.348 nan 4.170 nan 0.000 0.261 214 I C -0.197 175.884 176.117 -0.060 0.000 1.154 214 I CA 0.110 61.318 61.300 -0.155 0.000 1.418 214 I CB 1.622 39.581 38.000 -0.068 0.000 1.539 214 I HN 0.204 8.637 8.210 0.372 0.000 0.449 215 S N 0.899 116.741 115.700 0.236 0.000 2.584 215 S HA 0.314 nan 4.470 nan 0.000 0.273 215 S C -1.005 173.891 174.600 0.494 0.000 1.311 215 S CA -0.924 57.456 58.200 0.299 0.000 1.034 215 S CB 0.491 63.862 63.200 0.286 0.000 0.939 215 S HN -0.472 8.042 8.310 0.339 0.000 0.513 216 P HA 0.002 nan 4.420 nan 0.000 0.227 216 P C -0.516 176.838 177.300 0.089 0.000 1.161 216 P CA 1.479 64.713 63.100 0.223 0.000 0.788 216 P CB 0.150 31.928 31.700 0.131 0.000 0.822 217 R N -3.396 117.172 120.500 0.114 0.000 2.366 217 R HA -0.045 nan 4.340 nan 0.000 0.201 217 R C -0.514 175.791 176.300 0.008 0.000 1.057 217 R CA 0.592 56.724 56.100 0.053 0.000 1.086 217 R CB -0.393 29.950 30.300 0.072 0.000 0.914 217 R HN 0.262 8.597 8.270 0.159 0.031 0.476 218 S N -1.429 114.257 115.700 -0.024 0.000 2.556 218 S HA 0.121 nan 4.470 nan 0.000 0.280 218 S C -2.123 172.238 174.600 -0.398 0.000 1.141 218 S CA -0.096 57.958 58.200 -0.243 0.000 0.883 218 S CB 2.758 65.844 63.200 -0.190 0.000 1.103 218 S HN -0.727 7.530 8.310 0.048 0.082 0.453 219 T N 2.694 116.859 114.554 -0.649 0.000 2.909 219 T HA 0.459 nan 4.350 nan 0.000 0.299 219 T C -1.336 172.991 174.700 -0.622 0.000 1.073 219 T CA -0.624 61.208 62.100 -0.447 0.000 0.999 219 T CB 1.753 70.499 68.868 -0.203 0.000 1.098 219 T HN -0.170 7.668 8.240 -0.670 0.000 0.477 220 F N 2.280 122.332 119.950 0.169 0.000 2.561 220 F HA 0.434 nan 4.527 nan 0.000 0.313 220 F C 0.208 176.145 175.800 0.228 0.000 1.126 220 F CA -1.147 56.957 58.000 0.173 0.000 0.918 220 F CB 3.269 42.393 39.000 0.206 0.000 1.199 220 F HN 0.456 8.958 8.300 0.337 0.000 0.444 221 S N 1.827 117.701 115.700 0.289 0.000 2.475 221 S HA 0.003 nan 4.470 nan 0.000 0.224 221 S C 0.196 175.047 174.600 0.418 0.000 1.042 221 S CA 1.422 59.727 58.200 0.176 0.000 0.935 221 S CB 0.779 63.989 63.200 0.016 0.000 0.801 221 S HN 0.403 8.846 8.310 0.222 0.000 0.509 222 T N 4.635 119.386 114.554 0.329 0.000 3.416 222 T HA 0.066 nan 4.350 nan 0.000 0.247 222 T C 0.558 175.407 174.700 0.247 0.000 0.973 222 T CA 0.408 62.666 62.100 0.263 0.000 1.166 222 T CB -1.568 67.422 68.868 0.202 0.000 1.040 222 T HN -0.208 8.200 8.240 0.280 0.000 0.746 223 L N 4.767 126.147 121.223 0.262 0.000 2.081 223 L HA -0.519 nan 4.340 nan 0.000 0.212 223 L C 1.030 177.806 176.870 -0.157 0.000 1.080 223 L CA 3.587 58.442 54.840 0.025 0.000 0.754 223 L CB 0.091 42.117 42.059 -0.054 0.000 0.893 223 L HN -0.367 8.061 8.230 0.374 0.027 0.433 224 Q N -1.513 118.312 119.800 0.042 0.000 2.096 224 Q HA -0.427 nan 4.340 nan 0.000 0.204 224 Q C 1.815 177.760 176.000 -0.092 0.000 0.982 224 Q CA 3.301 59.130 55.803 0.043 0.000 0.850 224 Q CB -0.548 28.362 28.738 0.286 0.000 0.901 224 Q HN 0.061 8.438 8.270 0.188 0.005 0.422 225 E N -1.001 119.172 120.200 -0.045 0.000 2.204 225 E HA -0.234 nan 4.350 nan 0.000 0.194 225 E C 2.129 178.529 176.600 -0.332 0.000 0.989 225 E CA 2.296 58.648 56.400 -0.080 0.000 0.824 225 E CB -1.020 28.715 29.700 0.058 0.000 0.756 225 E HN -0.332 7.907 8.360 0.024 0.136 0.477 226 L N -1.334 119.545 121.223 -0.574 0.000 1.989 226 L HA -0.395 nan 4.340 nan 0.000 0.211 226 L C 1.938 178.524 176.870 -0.474 0.000 1.071 226 L CA 3.489 57.719 54.840 -1.017 0.000 0.749 226 L CB 0.136 41.811 42.059 -0.641 0.000 0.890 226 L HN -0.453 7.435 8.230 -0.356 0.128 0.431 227 V N -4.142 115.513 119.914 -0.433 0.000 2.358 227 V HA -0.401 nan 4.120 nan 0.000 0.246 227 V C 1.671 177.599 176.094 -0.276 0.000 1.047 227 V CA 3.238 65.281 62.300 -0.429 0.000 1.035 227 V CB -0.882 30.550 31.823 -0.652 0.000 0.658 227 V HN -0.745 7.068 8.190 -0.464 0.099 0.452 228 D N -0.502 119.793 120.400 -0.176 0.000 2.219 228 D HA -0.317 nan 4.640 nan 0.000 0.205 228 D C 1.708 177.968 176.300 -0.066 0.000 0.970 228 D CA 3.742 57.696 54.000 -0.077 0.000 0.851 228 D CB -0.346 40.444 40.800 -0.016 0.000 0.943 228 D HN -0.093 8.101 8.370 -0.186 0.065 0.488 229 H N 1.651 120.581 119.070 -0.232 0.000 2.265 229 H HA -0.409 nan 4.556 nan 0.000 0.295 229 H C 2.050 177.216 175.328 -0.270 0.000 1.084 229 H CA 3.570 59.453 56.048 -0.276 0.000 1.261 229 H CB 0.468 29.962 29.762 -0.447 0.000 1.360 229 H HN -0.136 8.053 8.280 -0.115 0.023 0.487 230 Y N -3.501 116.565 120.300 -0.391 0.000 2.571 230 Y HA -0.148 nan 4.550 nan 0.000 0.294 230 Y C 1.632 177.330 175.900 -0.338 0.000 1.141 230 Y CA 2.413 60.218 58.100 -0.490 0.000 1.308 230 Y CB -0.570 37.561 38.460 -0.548 0.000 1.002 230 Y HN -0.490 7.652 8.280 -0.230 0.000 0.551 231 K N -1.559 118.755 120.400 -0.143 0.000 2.288 231 K HA -0.239 nan 4.320 nan 0.000 0.201 231 K C 0.749 177.319 176.600 -0.050 0.000 1.048 231 K CA 2.452 58.681 56.287 -0.097 0.000 0.956 231 K CB -0.347 32.121 32.500 -0.054 0.000 0.746 231 K HN -0.602 7.414 8.250 -0.151 0.143 0.461 232 K N -4.176 116.192 120.400 -0.054 0.000 2.436 232 K HA 0.150 nan 4.320 nan 0.000 0.198 232 K C 0.444 177.024 176.600 -0.033 0.000 1.174 232 K CA -0.579 55.692 56.287 -0.027 0.000 0.951 232 K CB 2.071 34.568 32.500 -0.006 0.000 1.040 232 K HN -0.501 7.575 8.250 -0.075 0.130 0.536 233 G N -0.127 108.630 108.800 -0.071 0.000 2.660 233 G HA2 0.275 nan 3.960 nan 0.000 0.305 233 G HA3 0.275 nan 3.960 nan 0.000 0.305 233 G C -1.848 172.985 174.900 -0.112 0.000 1.329 233 G CA -0.484 44.573 45.100 -0.072 0.000 1.000 233 G HN -0.379 7.842 8.290 -0.115 0.000 0.514 234 N N 5.427 124.099 118.700 -0.047 0.000 3.027 234 N HA -0.197 nan 4.740 nan 0.000 0.309 234 N C -1.345 174.168 175.510 0.005 0.000 1.222 234 N CA -0.276 52.763 53.050 -0.020 0.000 1.187 234 N CB -0.915 37.562 38.487 -0.017 0.000 1.458 234 N HN 0.531 8.892 8.380 -0.032 0.000 0.535 235 D N 2.503 122.914 120.400 0.017 0.000 2.453 235 D HA -0.024 nan 4.640 nan 0.000 0.223 235 D C 0.160 176.540 176.300 0.134 0.000 1.183 235 D CA -0.612 53.423 54.000 0.057 0.000 0.933 235 D CB 0.024 40.820 40.800 -0.007 0.000 1.038 235 D HN -0.370 7.963 8.370 -0.001 0.036 0.513 236 G N 4.694 113.535 108.800 0.068 0.000 2.284 236 G HA2 -0.360 nan 3.960 nan 0.000 0.247 236 G HA3 -0.360 nan 3.960 nan 0.000 0.247 236 G C -1.039 173.866 174.900 0.008 0.000 1.012 236 G CA 0.362 45.497 45.100 0.058 0.000 0.618 236 G HN -0.152 8.131 8.290 0.046 0.035 0.521 237 L N -0.789 120.382 121.223 -0.086 0.000 2.399 237 L HA 0.135 nan 4.340 nan 0.000 0.266 237 L C 1.625 178.467 176.870 -0.046 0.000 1.114 237 L CA -0.896 53.823 54.840 -0.201 0.000 0.804 237 L CB 0.911 42.702 42.059 -0.447 0.000 1.146 237 L HN -0.718 7.377 8.230 -0.047 0.107 0.451 238 C N 0.185 119.508 119.300 0.037 0.000 2.410 238 C HA -0.160 nan 4.460 nan 0.000 0.281 238 C C 0.332 175.330 174.990 0.013 0.000 1.318 238 C CA 0.585 59.633 59.018 0.051 0.000 1.776 238 C CB -0.357 27.441 27.740 0.097 0.000 1.942 238 C HN 0.618 8.925 8.230 0.129 0.000 0.508 239 Q N -1.993 117.795 119.800 -0.021 0.000 2.418 239 Q HA 0.113 nan 4.340 nan 0.000 0.282 239 Q C -1.596 174.374 176.000 -0.050 0.000 1.044 239 Q CA -1.123 54.668 55.803 -0.019 0.000 0.813 239 Q CB 3.318 32.060 28.738 0.008 0.000 1.428 239 Q HN -0.434 7.777 8.270 -0.059 0.024 0.402 240 K N 2.597 122.980 120.400 -0.028 0.000 2.336 240 K HA -0.093 nan 4.320 nan 0.000 0.290 240 K C 0.037 176.617 176.600 -0.032 0.000 1.067 240 K CA -0.014 56.252 56.287 -0.036 0.000 0.962 240 K CB -0.290 32.202 32.500 -0.015 0.000 1.008 240 K HN 0.225 8.469 8.250 -0.011 0.000 0.467 241 L N 7.291 128.455 121.223 -0.097 0.000 2.543 241 L HA -0.326 nan 4.340 nan 0.000 0.285 241 L C -0.384 176.518 176.870 0.053 0.000 1.236 241 L CA 1.384 56.156 54.840 -0.113 0.000 0.871 241 L CB -0.127 41.624 42.059 -0.512 0.000 1.121 241 L HN -0.269 7.880 8.230 -0.135 0.000 0.501 242 S N 2.404 118.237 115.700 0.222 0.000 3.036 242 S HA 0.085 nan 4.470 nan 0.000 0.194 242 S C -0.631 174.166 174.600 0.328 0.000 0.797 242 S CA 0.605 58.927 58.200 0.203 0.000 0.822 242 S CB 1.897 65.179 63.200 0.137 0.000 0.810 242 S HN -0.394 7.966 8.310 0.307 0.134 0.629 243 V N -2.360 117.732 119.914 0.296 0.000 3.001 243 V HA 0.561 nan 4.120 nan 0.000 0.314 243 V C -2.985 172.932 176.094 -0.296 0.000 1.099 243 V CA -3.618 58.761 62.300 0.131 0.000 0.989 243 V CB 1.894 33.752 31.823 0.059 0.000 1.040 243 V HN -0.407 7.937 8.190 0.256 0.000 0.434 244 P HA 0.113 nan 4.420 nan 0.000 0.269 244 P C -0.641 176.533 177.300 -0.210 0.000 1.217 244 P CA -0.553 62.181 63.100 -0.609 0.000 0.783 244 P CB 0.447 32.019 31.700 -0.213 0.000 0.898 245 C N 1.419 120.646 119.300 -0.123 0.000 2.700 245 C HA -0.054 nan 4.460 nan 0.000 0.397 245 C C 0.087 175.062 174.990 -0.024 0.000 1.301 245 C CA -0.261 58.668 59.018 -0.149 0.000 2.219 245 C CB 0.351 27.855 27.740 -0.393 0.000 2.699 245 C HN -0.000 8.173 8.230 -0.095 0.000 0.669 246 M N 4.410 123.964 119.600 -0.077 0.000 2.269 246 M HA -0.122 nan 4.480 nan 0.000 0.350 246 M C -0.648 175.672 176.300 0.033 0.000 1.429 246 M CA 0.365 55.662 55.300 -0.004 0.000 1.063 246 M CB 0.446 33.026 32.600 -0.033 0.000 1.841 246 M HN -0.150 8.326 8.290 -0.119 -0.258 0.455 247 S N 5.121 120.927 115.700 0.178 0.000 2.405 247 S HA 0.054 nan 4.470 nan 0.000 0.291 247 S C -0.455 174.235 174.600 0.149 0.000 1.137 247 S CA -0.033 58.348 58.200 0.302 0.000 1.061 247 S CB -0.462 62.955 63.200 0.363 0.000 1.001 247 S HN 0.193 8.604 8.310 0.169 0.000 0.507 248 S N 5.855 121.577 115.700 0.036 0.000 2.455 248 S HA 0.009 nan 4.470 nan 0.000 0.278 248 S C -0.473 173.981 174.600 -0.243 0.000 1.216 248 S CA 0.171 58.324 58.200 -0.080 0.000 1.055 248 S CB 0.657 63.798 63.200 -0.098 0.000 0.939 248 S HN 0.228 8.557 8.310 0.032 0.000 0.494 249 K N 5.623 125.823 120.400 -0.334 0.000 2.489 249 K HA 0.070 nan 4.320 nan 0.000 0.278 249 K C -2.159 174.121 176.600 -0.533 0.000 1.000 249 K CA -0.940 54.950 56.287 -0.661 0.000 1.012 249 K CB 0.169 32.461 32.500 -0.346 0.000 0.903 249 K HN 0.165 8.300 8.250 -0.191 0.000 0.485 250 P HA 0.082 nan 4.420 nan 0.000 0.274 250 P C -2.057 175.142 177.300 -0.168 0.000 1.237 250 P CA -0.571 62.262 63.100 -0.445 0.000 0.793 250 P CB 0.916 32.259 31.700 -0.594 0.000 0.977 251 Q N 0.941 120.707 119.800 -0.056 0.000 2.313 251 Q HA -0.077 nan 4.340 nan 0.000 0.266 251 Q C -0.683 175.402 176.000 0.141 0.000 0.989 251 Q CA 0.030 55.867 55.803 0.058 0.000 0.890 251 Q CB 0.805 29.579 28.738 0.061 0.000 1.200 251 Q HN 0.102 8.322 8.270 -0.083 0.000 0.396 252 K N 7.168 127.698 120.400 0.217 0.000 2.472 252 K HA 0.008 nan 4.320 nan 0.000 0.280 252 K C -1.370 175.323 176.600 0.155 0.000 1.028 252 K CA -0.915 55.502 56.287 0.218 0.000 1.045 252 K CB -0.909 31.773 32.500 0.303 0.000 0.902 252 K HN 0.293 8.669 8.250 0.210 0.000 0.478 253 P HA -0.035 nan 4.420 nan 0.000 0.272 253 P C -1.123 176.349 177.300 0.287 0.000 1.254 253 P CA -0.701 62.428 63.100 0.048 0.000 0.795 253 P CB 0.725 32.257 31.700 -0.279 0.000 1.022 254 W N -0.422 120.911 121.300 0.055 0.000 2.237 254 W HA 0.056 nan 4.660 nan 0.000 0.335 254 W C -0.186 176.426 176.519 0.154 0.000 1.230 254 W CA -1.219 56.118 57.345 -0.014 0.000 1.253 254 W CB 1.897 31.299 29.460 -0.096 0.000 1.129 254 W HN 0.248 8.650 8.180 0.371 0.000 0.590 258 D N -0.922 119.444 120.400 -0.057 0.000 2.880 258 D HA -0.295 nan 4.640 nan 0.000 0.198 258 D C -0.338 176.009 176.300 0.079 0.000 1.059 258 D CA 1.472 55.483 54.000 0.017 0.000 1.019 258 D CB -0.041 40.750 40.800 -0.015 0.000 1.112 258 D HN 0.344 8.714 8.370 -0.000 0.000 0.424 259 A N 0.155 122.990 122.820 0.026 0.000 2.900 259 A HA -0.034 nan 4.320 nan 0.000 0.246 259 A C -0.042 177.781 177.584 0.397 0.000 1.725 259 A CA -0.217 51.869 52.037 0.082 0.000 1.400 259 A CB -1.731 17.110 19.000 -0.266 0.000 0.973 259 A HN -0.209 7.795 8.150 -0.089 0.093 0.635 260 W N 0.190 121.607 121.300 0.194 0.000 2.480 260 W HA -0.143 nan 4.660 nan 0.000 0.299 260 W C -1.622 175.000 176.519 0.172 0.000 1.187 260 W CA 0.915 58.380 57.345 0.200 0.000 1.347 260 W CB 1.037 30.559 29.460 0.104 0.000 1.121 260 W HN -0.077 8.276 8.180 0.400 0.067 0.533 261 E N -1.581 118.696 120.200 0.128 0.000 2.166 261 E HA 0.136 nan 4.350 nan 0.000 0.279 261 E C -0.256 176.363 176.600 0.032 0.000 1.095 261 E CA 0.054 56.433 56.400 -0.034 0.000 0.888 261 E CB -0.311 29.427 29.700 0.063 0.000 1.041 261 E HN -0.349 8.172 8.360 0.269 0.000 0.414 262 I N 6.563 127.139 120.570 0.010 0.000 2.406 262 I HA 0.326 nan 4.170 nan 0.000 0.290 262 I C -2.096 174.048 176.117 0.045 0.000 0.999 262 I CA -4.459 56.904 61.300 0.105 0.000 1.124 262 I CB 2.522 40.663 38.000 0.236 0.000 1.289 262 I HN 0.415 8.581 8.210 -0.074 0.000 0.441 263 P HA 0.211 nan 4.420 nan 0.000 0.281 263 P C 0.082 177.377 177.300 -0.007 0.000 1.286 263 P CA -0.758 62.339 63.100 -0.006 0.000 0.772 263 P CB 0.552 32.243 31.700 -0.015 0.000 0.862 264 R N 5.574 126.053 120.500 -0.036 0.000 2.228 264 R HA -0.501 nan 4.340 nan 0.000 0.259 264 R C 1.784 178.068 176.300 -0.027 0.000 1.183 264 R CA 3.567 59.645 56.100 -0.036 0.000 1.002 264 R CB -0.195 30.022 30.300 -0.138 0.000 0.879 264 R HN 0.653 8.884 8.270 -0.065 0.000 0.467 265 E N -3.412 116.755 120.200 -0.054 0.000 2.409 265 E HA -0.176 nan 4.350 nan 0.000 0.198 265 E C 0.802 177.340 176.600 -0.105 0.000 1.024 265 E CA 2.055 58.413 56.400 -0.070 0.000 0.861 265 E CB -0.985 28.672 29.700 -0.072 0.000 0.788 265 E HN 0.317 8.583 8.360 -0.055 0.060 0.521 266 S N -2.667 112.953 115.700 -0.133 0.000 2.442 266 S HA -0.200 nan 4.470 nan 0.000 0.236 266 S C -0.109 174.352 174.600 -0.233 0.000 1.007 266 S CA 2.296 60.319 58.200 -0.295 0.000 0.965 266 S CB 0.623 63.547 63.200 -0.461 0.000 0.773 266 S HN -0.100 8.105 8.310 -0.083 0.054 0.504 267 L N 1.312 122.495 121.223 -0.066 0.000 2.322 267 L HA 0.269 nan 4.340 nan 0.000 0.279 267 L C -1.123 175.733 176.870 -0.024 0.000 1.036 267 L CA -0.579 54.268 54.840 0.012 0.000 0.807 267 L CB 1.360 43.487 42.059 0.113 0.000 1.226 267 L HN -0.609 7.406 8.230 -0.043 0.189 0.433 268 K N 2.570 122.956 120.400 -0.023 0.000 2.572 268 K HA 0.244 nan 4.320 nan 0.000 0.244 268 K C -1.605 174.970 176.600 -0.041 0.000 0.965 268 K CA -1.310 54.950 56.287 -0.045 0.000 0.943 268 K CB 1.153 33.627 32.500 -0.045 0.000 1.154 268 K HN -0.070 8.182 8.250 0.004 0.000 0.447 269 L N 4.635 125.788 121.223 -0.116 0.000 2.401 269 L HA 0.031 nan 4.340 nan 0.000 0.283 269 L C 0.257 177.138 176.870 0.017 0.000 1.151 269 L CA 0.381 55.128 54.840 -0.154 0.000 0.942 269 L CB -1.610 40.083 42.059 -0.610 0.000 1.283 269 L HN 0.586 8.721 8.230 -0.159 0.000 0.442 270 E N 3.235 123.530 120.200 0.159 0.000 2.158 270 E HA -0.127 nan 4.350 nan 0.000 0.191 270 E C -0.227 176.559 176.600 0.311 0.000 0.982 270 E CA 1.577 58.095 56.400 0.197 0.000 0.823 270 E CB 0.678 30.425 29.700 0.078 0.000 0.766 270 E HN 0.144 8.575 8.360 0.117 0.000 0.468 271 K N -1.267 119.346 120.400 0.354 0.000 2.535 271 K HA 0.194 nan 4.320 nan 0.000 0.250 271 K C -2.136 174.345 176.600 -0.199 0.000 0.948 271 K CA -1.573 54.766 56.287 0.086 0.000 0.796 271 K CB 2.622 35.139 32.500 0.028 0.000 1.216 271 K HN -0.787 7.732 8.250 0.448 0.000 0.432 272 K N 5.894 125.815 120.400 -0.798 0.000 2.412 272 K HA -0.008 nan 4.320 nan 0.000 0.284 272 K C -0.152 176.144 176.600 -0.506 0.000 1.046 272 K CA 0.883 56.430 56.287 -1.233 0.000 0.999 272 K CB -0.187 31.648 32.500 -1.107 0.000 0.941 272 K HN 0.556 8.423 8.250 -0.639 0.000 0.474 273 L N 4.894 125.897 121.223 -0.367 0.000 2.298 273 L HA 0.143 nan 4.340 nan 0.000 0.209 273 L C -0.177 176.600 176.870 -0.154 0.000 1.084 273 L CA 0.022 54.771 54.840 -0.151 0.000 0.816 273 L CB 0.854 42.899 42.059 -0.023 0.000 0.967 273 L HN 0.593 8.549 8.230 -0.456 0.000 0.460 274 G N -4.650 104.027 108.800 -0.204 0.000 2.411 274 G HA2 0.050 nan 3.960 nan 0.000 0.295 274 G HA3 0.050 nan 3.960 nan 0.000 0.295 274 G C -3.524 171.287 174.900 -0.149 0.000 1.542 274 G CA -0.086 44.921 45.100 -0.154 0.000 0.814 274 G HN -0.822 7.299 8.290 -0.281 0.000 0.557 275 A N 0.102 122.851 122.820 -0.118 0.000 2.290 275 A HA 0.760 nan 4.320 nan 0.000 0.310 275 A C -0.691 176.841 177.584 -0.087 0.000 1.202 275 A CA -0.939 51.046 52.037 -0.088 0.000 0.837 275 A CB 0.634 19.588 19.000 -0.077 0.000 1.139 275 A HN 0.074 8.158 8.150 -0.110 0.000 0.509 276 G N 1.305 110.056 108.800 -0.081 0.000 2.642 276 G HA2 0.036 nan 3.960 nan 0.000 0.291 276 G HA3 0.036 nan 3.960 nan 0.000 0.291 276 G C 0.170 174.962 174.900 -0.180 0.000 1.345 276 G CA -0.682 44.349 45.100 -0.114 0.000 1.043 276 G HN 0.125 8.266 8.290 -0.058 0.114 0.528 277 Q N -1.278 118.314 119.800 -0.347 0.000 2.137 277 Q HA 0.087 nan 4.340 nan 0.000 0.198 277 Q C 0.537 176.198 176.000 -0.566 0.000 0.960 277 Q CA 2.133 57.583 55.803 -0.589 0.000 0.847 277 Q CB 0.175 28.288 28.738 -1.042 0.000 0.915 277 Q HN 0.497 8.560 8.270 -0.345 0.000 0.448 278 F N -1.682 118.283 119.950 0.024 0.000 2.772 278 F HA 0.262 nan 4.527 nan 0.000 0.302 278 F C -1.326 174.486 175.800 0.020 0.000 1.136 278 F CA -2.824 55.191 58.000 0.024 0.000 1.322 278 F CB 0.120 39.134 39.000 0.023 0.000 0.967 278 F HN -0.289 7.816 8.300 -0.325 0.000 0.513 279 G N -2.579 106.282 108.800 0.101 0.000 2.348 279 G HA2 0.167 nan 3.960 nan 0.000 0.296 279 G HA3 0.167 nan 3.960 nan 0.000 0.296 279 G C -2.771 172.161 174.900 0.054 0.000 1.258 279 G CA 0.713 45.868 45.100 0.092 0.000 0.868 279 G HN -0.946 7.303 8.290 0.030 0.059 0.488 280 E N -2.859 117.387 120.200 0.075 0.000 2.390 280 E HA 0.694 nan 4.350 nan 0.000 0.280 280 E C -1.880 174.780 176.600 0.099 0.000 0.992 280 E CA -0.674 55.767 56.400 0.068 0.000 0.790 280 E CB 5.356 35.177 29.700 0.201 0.000 1.248 280 E HN -0.354 8.056 8.360 0.084 0.000 0.447 281 V N -0.161 119.764 119.914 0.018 0.000 2.680 281 V HA 0.787 nan 4.120 nan 0.000 0.309 281 V C -1.656 174.475 176.094 0.062 0.000 1.052 281 V CA -1.193 61.145 62.300 0.063 0.000 0.908 281 V CB 2.717 34.544 31.823 0.007 0.000 1.001 281 V HN 0.633 8.756 8.190 -0.112 0.000 0.431 282 W N 3.883 125.163 121.300 -0.033 0.000 3.138 282 W HA 0.587 nan 4.660 nan 0.000 0.331 282 W C -1.743 174.795 176.519 0.032 0.000 1.166 282 W CA -0.995 56.339 57.345 -0.018 0.000 1.212 282 W CB 4.271 33.689 29.460 -0.070 0.000 1.399 282 W HN 0.575 8.920 8.180 0.275 0.000 0.514 283 M N 2.019 121.784 119.600 0.275 0.000 2.228 283 M HA 0.496 nan 4.480 nan 0.000 0.326 283 M C -1.929 174.445 176.300 0.123 0.000 1.122 283 M CA -0.027 55.374 55.300 0.168 0.000 1.161 283 M CB 1.716 34.319 32.600 0.005 0.000 1.437 283 M HN 0.255 8.689 8.290 0.240 0.000 0.465 284 A N 1.489 124.336 122.820 0.045 0.000 2.506 284 A HA 0.592 nan 4.320 nan 0.000 0.305 284 A C -2.365 175.245 177.584 0.044 0.000 1.166 284 A CA -0.133 51.938 52.037 0.057 0.000 0.638 284 A CB 2.760 21.812 19.000 0.086 0.000 1.336 284 A HN -0.141 7.998 8.150 -0.019 0.000 0.493 285 T N -0.264 114.331 114.554 0.069 0.000 2.916 285 T HA 0.615 nan 4.350 nan 0.000 0.298 285 T C -2.251 172.539 174.700 0.150 0.000 1.031 285 T CA -0.120 62.037 62.100 0.094 0.000 0.993 285 T CB 2.958 71.837 68.868 0.018 0.000 1.045 285 T HN -0.106 8.167 8.240 0.055 0.000 0.454 286 Y N 5.001 125.356 120.300 0.091 0.000 2.342 286 Y HA 0.080 nan 4.550 nan 0.000 0.338 286 Y C -1.614 174.301 175.900 0.025 0.000 0.965 286 Y CA -1.247 56.907 58.100 0.090 0.000 1.159 286 Y CB 1.841 40.413 38.460 0.187 0.000 1.157 286 Y HN 0.980 9.361 8.280 0.344 0.106 0.486 287 N N 8.907 127.329 118.700 -0.462 0.000 2.642 287 N HA -0.540 nan 4.740 nan 0.000 0.269 287 N C -0.840 174.539 175.510 -0.218 0.000 1.073 287 N CA 1.185 54.019 53.050 -0.360 0.000 0.748 287 N CB -2.048 36.208 38.487 -0.385 0.000 0.894 287 N HN 0.998 8.920 8.380 -0.573 0.114 0.548 288 K N -6.304 113.954 120.400 -0.236 0.000 2.905 288 K HA -0.453 nan 4.320 nan 0.000 0.256 288 K C -0.527 175.796 176.600 -0.462 0.000 1.008 288 K CA 1.969 58.061 56.287 -0.325 0.000 0.752 288 K CB -1.838 30.428 32.500 -0.390 0.000 1.216 288 K HN 0.593 8.719 8.250 -0.207 0.000 0.479 289 H N -5.199 113.866 119.070 -0.010 0.000 1.933 289 H HA 0.123 nan 4.556 nan 0.000 0.174 289 H C -0.410 174.941 175.328 0.038 0.000 0.918 289 H CA 0.819 56.863 56.048 -0.006 0.000 0.958 289 H CB 2.866 32.601 29.762 -0.046 0.000 1.056 289 H HN -0.506 7.723 8.280 0.013 0.059 0.350 290 T N 4.508 119.211 114.554 0.249 0.000 2.750 290 T HA 0.034 nan 4.350 nan 0.000 0.286 290 T C -0.663 174.170 174.700 0.221 0.000 0.911 290 T CA 0.516 62.767 62.100 0.253 0.000 1.130 290 T CB -0.810 68.270 68.868 0.354 0.000 0.873 290 T HN -0.370 8.041 8.240 0.286 0.000 0.536 291 K N 7.220 127.705 120.400 0.142 0.000 2.319 291 K HA 0.362 nan 4.320 nan 0.000 0.265 291 K C -0.666 176.037 176.600 0.172 0.000 1.000 291 K CA 0.751 57.082 56.287 0.073 0.000 0.943 291 K CB 0.924 33.382 32.500 -0.070 0.000 0.950 291 K HN 0.235 8.561 8.250 0.126 0.000 0.485 292 V N -3.558 116.458 119.914 0.169 0.000 3.087 292 V HA 0.777 nan 4.120 nan 0.000 0.312 292 V C -2.241 174.016 176.094 0.271 0.000 1.482 292 V CA -2.469 59.986 62.300 0.257 0.000 1.015 292 V CB 3.727 35.710 31.823 0.267 0.000 1.055 292 V HN 0.093 8.332 8.190 0.082 0.000 0.478 293 A N -2.771 120.201 122.820 0.254 0.000 2.520 293 A HA 0.793 nan 4.320 nan 0.000 0.298 293 A C -2.483 175.187 177.584 0.142 0.000 1.051 293 A CA -0.872 51.311 52.037 0.244 0.000 0.690 293 A CB 2.977 22.143 19.000 0.277 0.000 1.281 293 A HN -0.303 7.974 8.150 0.212 0.000 0.402 294 V N -0.238 119.742 119.914 0.110 0.000 2.604 294 V HA 0.575 nan 4.120 nan 0.000 0.305 294 V C -1.842 174.247 176.094 -0.007 0.000 1.043 294 V CA -1.852 60.456 62.300 0.013 0.000 0.888 294 V CB 2.768 34.528 31.823 -0.105 0.000 0.995 294 V HN 0.507 8.788 8.190 0.152 0.000 0.429 295 K N 5.417 125.798 120.400 -0.031 0.000 2.265 295 K HA 0.640 nan 4.320 nan 0.000 0.267 295 K C -0.752 175.802 176.600 -0.077 0.000 0.994 295 K CA -1.569 54.711 56.287 -0.012 0.000 0.860 295 K CB 3.001 35.509 32.500 0.014 0.000 1.099 295 K HN 0.199 8.436 8.250 -0.021 0.000 0.448 296 T N 3.938 118.446 114.554 -0.076 0.000 2.837 296 T HA 0.588 nan 4.350 nan 0.000 0.285 296 T C -0.551 174.203 174.700 0.090 0.000 0.984 296 T CA -1.809 60.247 62.100 -0.073 0.000 1.049 296 T CB 1.158 69.970 68.868 -0.093 0.000 0.947 296 T HN 0.867 9.006 8.240 0.012 0.109 0.472 297 M N 3.472 123.157 119.600 0.142 0.000 2.078 297 M HA 0.249 nan 4.480 nan 0.000 0.320 297 M C -0.348 175.995 176.300 0.072 0.000 0.969 297 M CA -1.996 53.340 55.300 0.061 0.000 0.929 297 M CB 1.400 33.959 32.600 -0.068 0.000 1.504 297 M HN 0.520 8.967 8.290 0.261 0.000 0.419 298 K N 5.938 126.397 120.400 0.098 0.000 2.504 298 K HA -0.096 nan 4.320 nan 0.000 0.278 298 K C -1.672 174.957 176.600 0.049 0.000 1.025 298 K CA 0.249 56.593 56.287 0.094 0.000 1.093 298 K CB -0.622 31.962 32.500 0.140 0.000 0.873 298 K HN -0.186 8.139 8.250 0.124 0.000 0.483 299 P HA -0.140 nan 4.420 nan 0.000 0.271 299 P C -0.190 177.113 177.300 0.006 0.000 1.220 299 P CA 0.197 63.305 63.100 0.013 0.000 0.768 299 P CB -0.329 31.379 31.700 0.013 0.000 0.848 300 G N 5.652 114.448 108.800 -0.007 0.000 2.179 300 G HA2 -0.375 nan 3.960 nan 0.000 0.260 300 G HA3 -0.375 nan 3.960 nan 0.000 0.260 300 G C 0.857 175.735 174.900 -0.037 0.000 0.977 300 G CA 0.445 45.537 45.100 -0.013 0.000 0.641 300 G HN 0.336 9.040 8.290 -0.010 -0.420 0.533 301 S N 0.358 116.024 115.700 -0.056 0.000 2.453 301 S HA -0.171 nan 4.470 nan 0.000 0.231 301 S C -1.139 173.385 174.600 -0.127 0.000 1.005 301 S CA 2.838 60.958 58.200 -0.132 0.000 0.949 301 S CB 0.591 63.705 63.200 -0.142 0.000 0.774 301 S HN -0.107 8.116 8.310 -0.034 0.068 0.510 302 M N -4.722 114.836 119.600 -0.069 0.000 2.471 302 M HA 0.213 nan 4.480 nan 0.000 0.284 302 M C -2.263 174.044 176.300 0.012 0.000 1.203 302 M CA -0.316 54.969 55.300 -0.024 0.000 0.915 302 M CB 3.463 36.056 32.600 -0.012 0.000 1.734 302 M HN -0.917 7.310 8.290 -0.057 0.029 0.485 303 S N 1.475 117.203 115.700 0.046 0.000 2.513 303 S HA 0.227 nan 4.470 nan 0.000 0.276 303 S C 0.791 175.459 174.600 0.113 0.000 1.254 303 S CA -0.385 57.850 58.200 0.058 0.000 1.053 303 S CB 0.462 63.692 63.200 0.050 0.000 0.958 303 S HN 0.045 8.385 8.310 0.050 0.000 0.491 304 V N 6.798 126.780 119.914 0.114 0.000 2.363 304 V HA -0.436 nan 4.120 nan 0.000 0.254 304 V C 1.289 177.500 176.094 0.195 0.000 1.074 304 V CA 3.636 66.049 62.300 0.190 0.000 1.069 304 V CB -0.252 31.644 31.823 0.122 0.000 0.659 304 V HN 0.736 8.971 8.190 0.075 0.000 0.455 305 E N -1.093 119.177 120.200 0.117 0.000 2.051 305 E HA -0.303 nan 4.350 nan 0.000 0.192 305 E C 2.158 178.808 176.600 0.084 0.000 0.991 305 E CA 3.334 59.784 56.400 0.084 0.000 0.799 305 E CB -1.206 28.530 29.700 0.059 0.000 0.748 305 E HN 0.515 8.919 8.360 0.095 0.013 0.449 306 A N -0.356 122.530 122.820 0.109 0.000 1.908 306 A HA -0.275 nan 4.320 nan 0.000 0.218 306 A C 2.079 179.748 177.584 0.141 0.000 1.181 306 A CA 2.767 54.871 52.037 0.112 0.000 0.627 306 A CB -0.956 18.114 19.000 0.117 0.000 0.818 306 A HN -0.346 7.871 8.150 0.112 0.000 0.445 307 F N -0.130 119.850 119.950 0.050 0.000 2.098 307 F HA -0.209 nan 4.527 nan 0.000 0.294 307 F C 1.079 176.927 175.800 0.081 0.000 1.107 307 F CA 2.208 60.243 58.000 0.059 0.000 1.234 307 F CB 0.466 39.491 39.000 0.042 0.000 1.002 307 F HN -0.656 7.811 8.300 0.303 0.014 0.472 308 L N -0.582 120.429 121.223 -0.352 0.000 2.191 308 L HA -0.365 nan 4.340 nan 0.000 0.212 308 L C 1.628 178.389 176.870 -0.181 0.000 1.103 308 L CA 2.110 56.736 54.840 -0.356 0.000 0.769 308 L CB -0.930 41.092 42.059 -0.061 0.000 0.908 308 L HN 0.359 8.480 8.230 -0.009 0.104 0.438 309 A N -0.343 122.412 122.820 -0.109 0.000 1.828 309 A HA -0.378 nan 4.320 nan 0.000 0.215 309 A C 1.845 179.379 177.584 -0.084 0.000 1.203 309 A CA 3.281 55.283 52.037 -0.059 0.000 0.614 309 A CB -1.026 17.971 19.000 -0.006 0.000 0.844 309 A HN 0.169 8.268 8.150 -0.067 0.011 0.445 310 E N -0.991 119.174 120.200 -0.057 0.000 2.130 310 E HA -0.387 nan 4.350 nan 0.000 0.196 310 E C 2.229 178.783 176.600 -0.076 0.000 0.998 310 E CA 2.739 59.139 56.400 -0.000 0.000 0.806 310 E CB -0.322 29.447 29.700 0.116 0.000 0.738 310 E HN -0.322 8.022 8.360 -0.028 0.000 0.459 311 A N -1.748 120.941 122.820 -0.220 0.000 1.898 311 A HA -0.266 nan 4.320 nan 0.000 0.216 311 A C 1.805 179.332 177.584 -0.096 0.000 1.181 311 A CA 3.369 55.301 52.037 -0.174 0.000 0.620 311 A CB -0.851 17.877 19.000 -0.454 0.000 0.819 311 A HN 0.511 8.418 8.150 -0.363 0.025 0.442 312 N N -1.444 117.182 118.700 -0.124 0.000 2.272 312 N HA -0.291 nan 4.740 nan 0.000 0.185 312 N C 2.180 177.539 175.510 -0.252 0.000 1.014 312 N CA 3.460 56.366 53.050 -0.240 0.000 0.870 312 N CB 0.274 38.663 38.487 -0.162 0.000 0.975 312 N HN -0.421 7.796 8.380 -0.111 0.097 0.433 313 V N 0.958 120.756 119.914 -0.194 0.000 2.239 313 V HA -0.384 nan 4.120 nan 0.000 0.242 313 V C 2.042 177.988 176.094 -0.247 0.000 1.038 313 V CA 4.493 66.661 62.300 -0.219 0.000 1.002 313 V CB -0.429 31.270 31.823 -0.208 0.000 0.641 313 V HN -0.484 7.587 8.190 -0.157 0.025 0.449 314 M N -1.085 118.383 119.600 -0.219 0.000 2.143 314 M HA -0.474 nan 4.480 nan 0.000 0.258 314 M C 2.433 178.590 176.300 -0.239 0.000 1.071 314 M CA 4.041 59.199 55.300 -0.236 0.000 1.088 314 M CB -0.297 32.153 32.600 -0.249 0.000 1.360 314 M HN 0.234 8.312 8.290 -0.172 0.109 0.404 315 K N -3.704 116.545 120.400 -0.251 0.000 2.504 315 K HA -0.175 nan 4.320 nan 0.000 0.195 315 K C 1.077 177.560 176.600 -0.194 0.000 1.036 315 K CA 1.947 58.078 56.287 -0.261 0.000 0.984 315 K CB -0.673 31.526 32.500 -0.501 0.000 0.788 315 K HN -0.335 7.734 8.250 -0.270 0.019 0.488 316 T N 0.075 114.527 114.554 -0.170 0.000 3.014 316 T HA 0.046 nan 4.350 nan 0.000 0.263 316 T C 0.779 175.480 174.700 0.001 0.000 1.078 316 T CA 2.484 64.523 62.100 -0.102 0.000 1.135 316 T CB 0.299 69.086 68.868 -0.134 0.000 0.895 316 T HN -0.123 7.820 8.240 -0.204 0.174 0.480 317 L N 2.141 123.388 121.223 0.041 0.000 2.919 317 L HA 0.056 nan 4.340 nan 0.000 0.242 317 L C -1.248 175.771 176.870 0.248 0.000 1.366 317 L CA -0.997 53.992 54.840 0.248 0.000 1.212 317 L CB -1.999 40.222 42.059 0.270 0.000 1.604 317 L HN -0.704 7.466 8.230 -0.032 0.041 0.433 318 Q N -0.111 119.772 119.800 0.138 0.000 2.293 318 Q HA -0.036 nan 4.340 nan 0.000 0.263 318 Q C -0.932 175.014 176.000 -0.090 0.000 1.002 318 Q CA 0.244 56.063 55.803 0.027 0.000 0.910 318 Q CB 0.629 29.372 28.738 0.009 0.000 1.185 318 Q HN -0.593 7.717 8.270 0.149 0.049 0.401 319 H N 5.285 124.157 119.070 -0.331 0.000 3.085 319 H HA 0.108 nan 4.556 nan 0.000 0.356 319 H C -0.433 174.701 175.328 -0.324 0.000 1.178 319 H CA -0.779 54.939 56.048 -0.550 0.000 1.214 319 H CB 3.812 32.826 29.762 -1.248 0.000 1.881 319 H HN 0.008 8.233 8.280 -0.092 0.000 0.538 320 D N 5.162 125.068 120.400 -0.823 0.000 2.149 320 D HA -0.329 nan 4.640 nan 0.000 0.194 320 D C 0.070 176.053 176.300 -0.528 0.000 1.001 320 D CA 3.230 56.876 54.000 -0.589 0.000 0.849 320 D CB 0.217 40.723 40.800 -0.490 0.000 0.939 320 D HN 0.403 8.353 8.370 -0.700 0.000 0.449 321 K N -2.346 117.633 120.400 -0.702 0.000 2.811 321 K HA 0.170 nan 4.320 nan 0.000 0.217 321 K C -1.039 175.418 176.600 -0.239 0.000 1.115 321 K CA -1.346 54.734 56.287 -0.345 0.000 1.179 321 K CB -0.387 31.978 32.500 -0.224 0.000 0.994 321 K HN -0.742 6.675 8.250 -1.344 0.026 0.464 322 L N -2.175 118.915 121.223 -0.221 0.000 2.422 322 L HA 0.454 nan 4.340 nan 0.000 0.264 322 L C -1.979 174.862 176.870 -0.048 0.000 0.984 322 L CA -1.190 53.545 54.840 -0.174 0.000 0.819 322 L CB 4.415 46.455 42.059 -0.031 0.000 1.330 322 L HN -0.274 7.727 8.230 -0.252 0.078 0.410 323 V N 3.351 123.281 119.914 0.027 0.000 2.381 323 V HA -0.155 nan 4.120 nan 0.000 0.257 323 V C -0.642 175.449 176.094 -0.005 0.000 1.057 323 V CA -0.668 61.637 62.300 0.009 0.000 1.013 323 V CB -0.288 31.535 31.823 0.000 0.000 1.069 323 V HN 0.183 8.357 8.190 -0.026 0.000 0.484 324 K N 8.667 128.977 120.400 -0.151 0.000 2.401 324 K HA -0.259 nan 4.320 nan 0.000 0.267 324 K C -1.044 175.219 176.600 -0.562 0.000 1.140 324 K CA 0.812 56.905 56.287 -0.322 0.000 1.199 324 K CB -0.252 32.019 32.500 -0.382 0.000 0.822 324 K HN -0.021 8.360 8.250 -0.129 -0.208 0.488 325 L N 5.641 126.648 121.223 -0.360 0.000 2.367 325 L HA 0.002 nan 4.340 nan 0.000 0.275 325 L C -0.183 176.517 176.870 -0.284 0.000 1.129 325 L CA 0.328 54.996 54.840 -0.287 0.000 0.839 325 L CB 0.040 41.983 42.059 -0.194 0.000 1.133 325 L HN 0.049 8.128 8.230 -0.250 0.000 0.453 326 H N 5.466 124.371 119.070 -0.274 0.000 2.426 326 H HA 0.145 nan 4.556 nan 0.000 0.286 326 H C -1.350 173.748 175.328 -0.383 0.000 0.990 326 H CA 0.439 56.097 56.048 -0.651 0.000 1.237 326 H CB 2.373 31.250 29.762 -1.474 0.000 1.466 326 H HN 0.810 8.884 8.280 -0.196 0.089 0.525 327 A N -4.340 118.413 122.820 -0.112 0.000 2.581 327 A HA 0.454 nan 4.320 nan 0.000 0.290 327 A C -3.080 174.313 177.584 -0.318 0.000 1.119 327 A CA -0.559 51.446 52.037 -0.055 0.000 0.670 327 A CB 3.578 22.774 19.000 0.325 0.000 1.280 327 A HN -0.688 7.364 8.150 -0.164 0.000 0.425 328 V N -2.263 117.375 119.914 -0.461 0.000 3.120 328 V HA 0.684 nan 4.120 nan 0.000 0.303 328 V C -2.446 173.556 176.094 -0.153 0.000 1.238 328 V CA -1.281 60.837 62.300 -0.303 0.000 1.008 328 V CB 4.711 36.215 31.823 -0.532 0.000 1.064 328 V HN 0.336 8.237 8.190 -0.482 0.000 0.434 329 V N 6.263 126.165 119.914 -0.020 0.000 2.328 329 V HA 0.501 nan 4.120 nan 0.000 0.278 329 V C 0.923 176.988 176.094 -0.048 0.000 1.021 329 V CA -1.314 60.956 62.300 -0.049 0.000 0.838 329 V CB 0.225 31.995 31.823 -0.088 0.000 0.999 329 V HN 0.468 8.688 8.190 0.051 0.000 0.447 330 T N 6.085 120.609 114.554 -0.050 0.000 2.746 330 T HA -0.261 nan 4.350 nan 0.000 0.267 330 T C 0.349 175.041 174.700 -0.013 0.000 1.039 330 T CA 2.682 64.778 62.100 -0.008 0.000 1.142 330 T CB 0.019 68.876 68.868 -0.018 0.000 0.866 330 T HN 0.304 8.502 8.240 -0.070 0.000 0.444 331 K N 1.957 122.323 120.400 -0.056 0.000 2.383 331 K HA 0.013 nan 4.320 nan 0.000 0.286 331 K C -0.033 176.511 176.600 -0.092 0.000 1.051 331 K CA -0.825 55.424 56.287 -0.064 0.000 0.974 331 K CB -0.338 32.115 32.500 -0.078 0.000 0.968 331 K HN -0.127 8.042 8.250 -0.078 0.034 0.475 332 E N 4.732 124.897 120.200 -0.059 0.000 2.467 332 E HA -0.159 nan 4.350 nan 0.000 0.264 332 E C -0.800 175.741 176.600 -0.099 0.000 1.020 332 E CA -0.475 55.886 56.400 -0.065 0.000 0.945 332 E CB -0.387 29.294 29.700 -0.032 0.000 0.942 332 E HN 0.170 8.510 8.360 -0.034 0.000 0.449 333 P HA 0.047 nan 4.420 nan 0.000 0.269 333 P C -1.559 175.671 177.300 -0.117 0.000 1.209 333 P CA -0.057 63.004 63.100 -0.065 0.000 0.776 333 P CB 0.546 32.248 31.700 0.004 0.000 0.876 334 I N 0.112 120.652 120.570 -0.049 0.000 2.532 334 I HA 0.137 nan 4.170 nan 0.000 0.292 334 I C -0.842 175.371 176.117 0.161 0.000 1.014 334 I CA -0.174 61.096 61.300 -0.051 0.000 1.340 334 I CB 0.844 38.748 38.000 -0.160 0.000 1.422 334 I HN -0.382 7.810 8.210 -0.030 0.000 0.528 335 Y N 3.084 123.341 120.300 -0.072 0.000 2.409 335 Y HA 0.559 nan 4.550 nan 0.000 0.343 335 Y C -0.928 174.954 175.900 -0.030 0.000 0.973 335 Y CA -2.849 55.222 58.100 -0.049 0.000 1.064 335 Y CB 2.896 41.340 38.460 -0.027 0.000 1.207 335 Y HN -0.402 7.939 8.280 0.103 0.000 0.452 336 I N 2.771 123.405 120.570 0.105 0.000 2.433 336 I HA 0.466 nan 4.170 nan 0.000 0.292 336 I C -1.395 174.748 176.117 0.043 0.000 1.001 336 I CA -0.695 60.650 61.300 0.074 0.000 1.119 336 I CB 2.987 41.036 38.000 0.081 0.000 1.289 336 I HN 0.352 8.596 8.210 0.057 0.000 0.438 337 I N 8.435 129.011 120.570 0.009 0.000 2.405 337 I HA 0.410 nan 4.170 nan 0.000 0.280 337 I C -1.353 174.723 176.117 -0.069 0.000 1.027 337 I CA -1.176 60.128 61.300 0.007 0.000 1.161 337 I CB 0.548 38.569 38.000 0.035 0.000 1.300 337 I HN 0.584 8.779 8.210 -0.025 0.000 0.463 338 T N 3.951 118.479 114.554 -0.043 0.000 2.889 338 T HA 0.777 nan 4.350 nan 0.000 0.278 338 T C -0.622 174.041 174.700 -0.063 0.000 0.995 338 T CA -2.916 59.087 62.100 -0.162 0.000 0.966 338 T CB 2.266 71.082 68.868 -0.085 0.000 1.237 338 T HN 0.501 8.752 8.240 0.017 0.000 0.591 339 E N -0.217 119.894 120.200 -0.148 0.000 2.349 339 E HA 0.031 nan 4.350 nan 0.000 0.262 339 E C -1.139 175.544 176.600 0.138 0.000 1.088 339 E CA -0.773 55.685 56.400 0.097 0.000 0.899 339 E CB 0.947 30.673 29.700 0.044 0.000 1.044 339 E HN -0.250 7.960 8.360 -0.250 0.000 0.420 340 F N 2.036 122.025 119.950 0.064 0.000 2.412 340 F HA 0.004 nan 4.527 nan 0.000 0.348 340 F C -0.764 175.037 175.800 0.001 0.000 1.102 340 F CA 0.466 58.487 58.000 0.036 0.000 1.196 340 F CB 0.923 39.956 39.000 0.056 0.000 1.144 340 F HN 0.154 8.662 8.300 0.347 0.000 0.541 341 M N 6.540 125.672 119.600 -0.780 0.000 2.078 341 M HA 0.180 nan 4.480 nan 0.000 0.320 341 M C -0.148 175.579 176.300 -0.955 0.000 0.969 341 M CA -1.865 53.067 55.300 -0.613 0.000 0.929 341 M CB 0.408 32.764 32.600 -0.406 0.000 1.504 341 M HN -0.004 7.566 8.290 -1.199 0.000 0.419 342 A N 7.514 129.975 122.820 -0.598 0.000 1.917 342 A HA -0.254 nan 4.320 nan 0.000 0.219 342 A C 1.099 178.536 177.584 -0.245 0.000 1.182 342 A CA 2.860 54.694 52.037 -0.339 0.000 0.633 342 A CB -0.108 18.861 19.000 -0.052 0.000 0.819 342 A HN 0.639 8.572 8.150 -0.362 0.000 0.448 343 K N -3.801 116.435 120.400 -0.274 0.000 2.387 343 K HA 0.020 nan 4.320 nan 0.000 0.198 343 K C -0.454 176.053 176.600 -0.155 0.000 1.022 343 K CA -0.620 55.554 56.287 -0.189 0.000 1.128 343 K CB 0.474 32.767 32.500 -0.344 0.000 0.853 343 K HN -0.136 7.818 8.250 -0.336 0.095 0.523 344 G N -0.538 108.119 108.800 -0.238 0.000 2.499 344 G HA2 -0.338 nan 3.960 nan 0.000 0.232 344 G HA3 -0.338 nan 3.960 nan 0.000 0.232 344 G C -1.890 172.912 174.900 -0.163 0.000 1.251 344 G CA -0.470 44.525 45.100 -0.175 0.000 0.917 344 G HN -0.525 7.498 8.290 -0.352 0.056 0.580 345 S N 0.912 116.554 115.700 -0.097 0.000 2.610 345 S HA 0.430 nan 4.470 nan 0.000 0.273 345 S C 1.110 175.681 174.600 -0.049 0.000 1.274 345 S CA -1.497 56.648 58.200 -0.092 0.000 1.023 345 S CB 1.767 64.923 63.200 -0.073 0.000 0.962 345 S HN -0.040 8.232 8.310 -0.063 0.000 0.523 346 L N 3.381 124.557 121.223 -0.077 0.000 2.083 346 L HA -0.198 nan 4.340 nan 0.000 0.209 346 L C 0.985 177.894 176.870 0.066 0.000 1.083 346 L CA 3.009 57.828 54.840 -0.036 0.000 0.752 346 L CB -0.411 41.581 42.059 -0.113 0.000 0.899 346 L HN 0.737 8.903 8.230 -0.108 0.000 0.433 347 L N -1.229 120.004 121.223 0.017 0.000 1.951 347 L HA -0.516 nan 4.340 nan 0.000 0.222 347 L C 1.601 178.493 176.870 0.037 0.000 1.078 347 L CA 3.005 57.862 54.840 0.029 0.000 0.778 347 L CB -1.172 40.890 42.059 0.006 0.000 0.893 347 L HN -0.743 7.463 8.230 -0.022 0.010 0.436 348 D N -1.527 118.891 120.400 0.031 0.000 2.149 348 D HA -0.416 nan 4.640 nan 0.000 0.194 348 D C 2.687 179.014 176.300 0.044 0.000 1.001 348 D CA 3.524 57.541 54.000 0.029 0.000 0.849 348 D CB -0.361 40.453 40.800 0.023 0.000 0.939 348 D HN -0.623 7.757 8.370 0.017 0.000 0.449 349 F N 0.479 120.395 119.950 -0.056 0.000 2.102 349 F HA -0.313 nan 4.527 nan 0.000 0.298 349 F C 1.366 177.164 175.800 -0.003 0.000 1.105 349 F CA 3.332 61.300 58.000 -0.052 0.000 1.239 349 F CB 0.242 39.174 39.000 -0.113 0.000 0.991 349 F HN -0.269 8.079 8.300 0.198 0.071 0.474 350 L N -2.856 118.259 121.223 -0.181 0.000 2.217 350 L HA -0.430 nan 4.340 nan 0.000 0.211 350 L C 1.740 178.543 176.870 -0.111 0.000 1.107 350 L CA 2.637 57.379 54.840 -0.163 0.000 0.783 350 L CB -0.522 41.574 42.059 0.062 0.000 0.919 350 L HN 0.064 8.213 8.230 0.021 0.094 0.442 351 K N -2.834 117.517 120.400 -0.081 0.000 2.288 351 K HA -0.215 nan 4.320 nan 0.000 0.201 351 K C 0.480 177.017 176.600 -0.105 0.000 1.048 351 K CA 1.593 57.843 56.287 -0.060 0.000 0.956 351 K CB -0.035 32.450 32.500 -0.025 0.000 0.746 351 K HN -0.364 7.821 8.250 -0.061 0.028 0.461 352 S N 1.277 116.880 115.700 -0.162 0.000 2.589 352 S HA -0.065 nan 4.470 nan 0.000 0.265 352 S C 0.345 174.843 174.600 -0.170 0.000 1.342 352 S CA 0.296 58.403 58.200 -0.155 0.000 1.005 352 S CB 2.230 65.328 63.200 -0.171 0.000 0.909 352 S HN -0.599 7.431 8.310 -0.201 0.158 0.555 353 D N 1.828 122.158 120.400 -0.115 0.000 2.104 353 D HA -0.287 nan 4.640 nan 0.000 0.194 353 D C 1.421 177.644 176.300 -0.128 0.000 0.994 353 D CA 3.625 57.562 54.000 -0.105 0.000 0.830 353 D CB 0.189 40.951 40.800 -0.064 0.000 0.959 353 D HN 0.369 8.689 8.370 -0.083 0.000 0.452 354 E N -0.976 119.151 120.200 -0.122 0.000 2.204 354 E HA -0.229 nan 4.350 nan 0.000 0.195 354 E C 2.613 179.074 176.600 -0.232 0.000 0.990 354 E CA 1.804 58.141 56.400 -0.104 0.000 0.821 354 E CB -0.210 29.489 29.700 -0.000 0.000 0.750 354 E HN -0.192 8.107 8.360 -0.103 0.000 0.477 355 G N 0.124 108.639 108.800 -0.474 0.000 2.421 355 G HA2 -0.291 nan 3.960 nan 0.000 0.216 355 G HA3 -0.291 nan 3.960 nan 0.000 0.216 355 G C 1.524 176.319 174.900 -0.176 0.000 1.171 355 G CA 2.054 46.834 45.100 -0.535 0.000 0.775 355 G HN -0.264 7.624 8.290 -0.453 0.130 0.543 356 S N 1.336 116.901 115.700 -0.224 0.000 2.500 356 S HA -0.169 nan 4.470 nan 0.000 0.239 356 S C 1.131 175.585 174.600 -0.245 0.000 0.989 356 S CA 2.572 60.570 58.200 -0.336 0.000 0.951 356 S CB -0.205 62.823 63.200 -0.287 0.000 0.759 356 S HN -0.367 7.804 8.310 -0.231 0.000 0.523 357 K N -0.687 119.646 120.400 -0.112 0.000 2.305 357 K HA -0.064 nan 4.320 nan 0.000 0.199 357 K C 0.239 176.846 176.600 0.013 0.000 1.047 357 K CA 0.652 56.907 56.287 -0.052 0.000 0.976 357 K CB 0.491 32.972 32.500 -0.032 0.000 0.765 357 K HN -0.763 7.229 8.250 -0.109 0.193 0.474 358 Q N 1.096 120.947 119.800 0.085 0.000 2.286 358 Q HA 0.175 nan 4.340 nan 0.000 0.267 358 Q C -1.906 174.178 176.000 0.140 0.000 1.028 358 Q CA -1.674 54.206 55.803 0.129 0.000 0.901 358 Q CB -0.267 28.599 28.738 0.212 0.000 1.183 358 Q HN -0.585 7.675 8.270 0.085 0.061 0.392 359 P HA 0.130 nan 4.420 nan 0.000 0.277 359 P C 0.252 177.530 177.300 -0.037 0.000 1.240 359 P CA -0.795 62.312 63.100 0.012 0.000 0.798 359 P CB 1.372 33.049 31.700 -0.039 0.000 0.979 360 L N 2.101 123.314 121.223 -0.017 0.000 2.034 360 L HA -0.337 nan 4.340 nan 0.000 0.217 360 L C -0.692 176.116 176.870 -0.103 0.000 1.077 360 L CA 4.997 59.804 54.840 -0.055 0.000 0.769 360 L CB -2.233 39.834 42.059 0.012 0.000 0.890 360 L HN 0.686 8.932 8.230 0.027 0.000 0.435 361 P HA -0.250 nan 4.420 nan 0.000 0.219 361 P C 1.989 179.109 177.300 -0.299 0.000 1.146 361 P CA 2.764 65.676 63.100 -0.313 0.000 0.808 361 P CB -0.824 30.517 31.700 -0.599 0.000 0.779 362 K N -1.517 118.692 120.400 -0.318 0.000 2.098 362 K HA -0.106 nan 4.320 nan 0.000 0.203 362 K C 2.141 178.323 176.600 -0.696 0.000 1.051 362 K CA 1.751 57.751 56.287 -0.479 0.000 0.957 362 K CB -0.645 31.611 32.500 -0.406 0.000 0.738 362 K HN -0.254 7.810 8.250 -0.256 0.033 0.447 363 L N -0.203 120.746 121.223 -0.457 0.000 2.043 363 L HA -0.382 nan 4.340 nan 0.000 0.212 363 L C 2.239 178.961 176.870 -0.247 0.000 1.075 363 L CA 3.713 58.358 54.840 -0.325 0.000 0.752 363 L CB -0.314 41.622 42.059 -0.204 0.000 0.891 363 L HN -0.635 7.345 8.230 -0.307 0.066 0.432 364 I N -1.742 118.692 120.570 -0.226 0.000 2.252 364 I HA -0.614 nan 4.170 nan 0.000 0.245 364 I C 1.841 177.881 176.117 -0.128 0.000 1.102 364 I CA 4.206 65.391 61.300 -0.192 0.000 1.385 364 I CB -0.725 37.140 38.000 -0.226 0.000 1.064 364 I HN 0.190 8.178 8.210 -0.217 0.091 0.414 365 D N -0.274 120.022 120.400 -0.174 0.000 2.182 365 D HA -0.302 nan 4.640 nan 0.000 0.201 365 D C 2.208 178.496 176.300 -0.021 0.000 0.986 365 D CA 4.096 58.022 54.000 -0.123 0.000 0.847 365 D CB -0.142 40.524 40.800 -0.224 0.000 0.942 365 D HN -0.444 7.712 8.370 -0.240 0.069 0.467 366 F N -1.149 118.779 119.950 -0.037 0.000 2.128 366 F HA -0.187 nan 4.527 nan 0.000 0.295 366 F C 1.983 177.772 175.800 -0.020 0.000 1.100 366 F CA 1.978 59.956 58.000 -0.037 0.000 1.260 366 F CB -0.390 38.588 39.000 -0.038 0.000 1.009 366 F HN -0.418 7.571 8.300 -0.271 0.149 0.476 367 S N 0.395 116.192 115.700 0.163 0.000 2.400 367 S HA -0.445 nan 4.470 nan 0.000 0.232 367 S C 2.096 176.833 174.600 0.229 0.000 1.025 367 S CA 3.369 61.648 58.200 0.132 0.000 0.993 367 S CB -0.380 62.848 63.200 0.046 0.000 0.808 367 S HN -0.231 8.145 8.310 0.111 0.000 0.478 368 A N 1.775 124.674 122.820 0.131 0.000 1.877 368 A HA -0.299 nan 4.320 nan 0.000 0.216 368 A C 1.983 179.637 177.584 0.117 0.000 1.186 368 A CA 3.124 55.225 52.037 0.108 0.000 0.620 368 A CB -0.999 18.036 19.000 0.059 0.000 0.822 368 A HN 0.526 8.501 8.150 0.083 0.225 0.443 369 Q N -1.387 118.483 119.800 0.117 0.000 2.119 369 Q HA -0.326 nan 4.340 nan 0.000 0.201 369 Q C 2.630 178.676 176.000 0.076 0.000 0.972 369 Q CA 3.017 58.869 55.803 0.082 0.000 0.847 369 Q CB 0.038 28.823 28.738 0.079 0.000 0.903 369 Q HN -0.195 7.952 8.270 0.136 0.205 0.433 370 I N -0.304 120.345 120.570 0.131 0.000 2.286 370 I HA -0.463 nan 4.170 nan 0.000 0.245 370 I C 1.467 177.690 176.117 0.176 0.000 1.104 370 I CA 3.489 64.873 61.300 0.139 0.000 1.397 370 I CB -0.314 37.797 38.000 0.185 0.000 1.072 370 I HN 0.243 8.459 8.210 0.169 0.096 0.417 371 A N -0.553 122.433 122.820 0.276 0.000 1.940 371 A HA -0.371 nan 4.320 nan 0.000 0.219 371 A C 1.964 179.518 177.584 -0.050 0.000 1.176 371 A CA 3.327 55.362 52.037 -0.004 0.000 0.631 371 A CB -1.129 17.877 19.000 0.009 0.000 0.814 371 A HN 0.397 8.619 8.150 0.327 0.124 0.446 372 E N -1.607 118.613 120.200 0.034 0.000 2.031 372 E HA -0.411 nan 4.350 nan 0.000 0.193 372 E C 2.767 179.405 176.600 0.064 0.000 0.994 372 E CA 2.770 59.205 56.400 0.060 0.000 0.800 372 E CB -0.175 29.579 29.700 0.089 0.000 0.752 372 E HN -0.144 8.136 8.360 0.072 0.123 0.447 373 G N -1.285 107.543 108.800 0.047 0.000 2.442 373 G HA2 -0.311 nan 3.960 nan 0.000 0.219 373 G HA3 -0.311 nan 3.960 nan 0.000 0.219 373 G C 1.506 176.388 174.900 -0.030 0.000 1.141 373 G CA 2.074 47.210 45.100 0.060 0.000 0.763 373 G HN -0.368 7.936 8.290 0.023 0.000 0.554 374 M N 0.795 120.260 119.600 -0.225 0.000 2.149 374 M HA -0.264 nan 4.480 nan 0.000 0.261 374 M C 2.189 178.345 176.300 -0.241 0.000 1.064 374 M CA 1.364 56.345 55.300 -0.532 0.000 1.102 374 M CB -1.327 30.415 32.600 -1.431 0.000 1.369 374 M HN -0.339 7.804 8.290 -0.212 0.020 0.408 375 A N -0.210 122.578 122.820 -0.053 0.000 1.897 375 A HA -0.217 nan 4.320 nan 0.000 0.215 375 A C 1.762 179.386 177.584 0.068 0.000 1.181 375 A CA 2.931 55.015 52.037 0.079 0.000 0.620 375 A CB -1.190 17.861 19.000 0.086 0.000 0.821 375 A HN -0.119 7.873 8.150 -0.069 0.116 0.443 376 F N 0.020 119.898 119.950 -0.119 0.000 2.134 376 F HA -0.373 nan 4.527 nan 0.000 0.299 376 F C 1.491 177.252 175.800 -0.064 0.000 1.097 376 F CA 3.641 61.537 58.000 -0.174 0.000 1.264 376 F CB 0.391 39.123 39.000 -0.446 0.000 1.001 376 F HN -0.783 7.521 8.300 0.145 0.083 0.479 377 I N -0.784 119.872 120.570 0.143 0.000 2.151 377 I HA -0.714 nan 4.170 nan 0.000 0.243 377 I C 1.426 177.587 176.117 0.073 0.000 1.080 377 I CA 4.684 66.061 61.300 0.130 0.000 1.339 377 I CB -0.206 37.863 38.000 0.115 0.000 1.039 377 I HN 0.251 8.570 8.210 0.181 0.000 0.409 378 E N -1.071 119.177 120.200 0.080 0.000 2.106 378 E HA -0.388 nan 4.350 nan 0.000 0.192 378 E C 2.900 179.513 176.600 0.022 0.000 0.984 378 E CA 3.123 59.589 56.400 0.110 0.000 0.806 378 E CB -0.199 29.626 29.700 0.208 0.000 0.750 378 E HN -0.075 8.252 8.360 0.075 0.078 0.458 379 Q N 0.630 120.393 119.800 -0.061 0.000 2.124 379 Q HA -0.217 nan 4.340 nan 0.000 0.202 379 Q C 1.931 177.825 176.000 -0.177 0.000 0.977 379 Q CA 2.238 57.964 55.803 -0.129 0.000 0.850 379 Q CB -0.175 28.440 28.738 -0.206 0.000 0.901 379 Q HN 0.123 8.166 8.270 -0.066 0.187 0.429 380 R N -3.240 117.113 120.500 -0.245 0.000 2.320 380 R HA 0.063 nan 4.340 nan 0.000 0.211 380 R C -0.598 175.679 176.300 -0.039 0.000 0.931 380 R CA -1.103 54.875 56.100 -0.203 0.000 1.071 380 R CB -0.489 29.617 30.300 -0.322 0.000 1.025 380 R HN -0.151 7.938 8.270 -0.289 0.008 0.495 381 N N -4.195 114.518 118.700 0.021 0.000 2.778 381 N HA -0.520 nan 4.740 nan 0.000 0.249 381 N C -0.740 174.882 175.510 0.186 0.000 1.069 381 N CA 1.857 54.960 53.050 0.088 0.000 0.831 381 N CB -1.364 37.158 38.487 0.058 0.000 1.142 381 N HN -0.214 7.936 8.380 -0.006 0.227 0.573 382 Y N -0.139 120.183 120.300 0.037 0.000 2.289 382 Y HA -0.047 nan 4.550 nan 0.000 0.332 382 Y C -0.285 175.678 175.900 0.105 0.000 1.324 382 Y CA -0.142 57.999 58.100 0.069 0.000 1.478 382 Y CB 1.453 39.958 38.460 0.073 0.000 1.378 382 Y HN -0.595 7.780 8.280 0.245 0.052 0.558 383 I N 1.016 121.436 120.570 -0.249 0.000 2.582 383 I HA 0.100 nan 4.170 nan 0.000 0.292 383 I C -1.910 174.037 176.117 -0.285 0.000 1.066 383 I CA -0.976 60.239 61.300 -0.142 0.000 1.053 383 I CB 3.232 41.193 38.000 -0.064 0.000 1.241 383 I HN -0.071 7.609 8.210 -0.883 0.000 0.421 384 H N 6.861 125.816 119.070 -0.192 0.000 2.746 384 H HA 0.280 nan 4.556 nan 0.000 0.269 384 H C 0.319 175.538 175.328 -0.181 0.000 1.248 384 H CA -1.950 54.000 56.048 -0.162 0.000 1.258 384 H CB 0.012 29.720 29.762 -0.091 0.000 1.441 384 H HN 0.260 8.846 8.280 0.072 -0.263 0.508 385 R N 5.694 126.086 120.500 -0.179 0.000 2.417 385 R HA -0.278 nan 4.340 nan 0.000 0.220 385 R C -0.458 175.571 176.300 -0.451 0.000 1.128 385 R CA 1.804 57.630 56.100 -0.457 0.000 1.048 385 R CB -0.176 29.741 30.300 -0.639 0.000 0.835 385 R HN 0.370 8.558 8.270 -0.137 0.000 0.483 386 D N -2.723 117.413 120.400 -0.439 0.000 2.947 386 D HA 0.094 nan 4.640 nan 0.000 0.224 386 D C -1.934 173.997 176.300 -0.614 0.000 1.230 386 D CA -0.836 52.911 54.000 -0.422 0.000 0.871 386 D CB 2.432 43.046 40.800 -0.310 0.000 1.671 386 D HN -0.469 7.456 8.370 -0.584 0.095 0.507 387 L N 2.525 123.513 121.223 -0.392 0.000 2.516 387 L HA 0.224 nan 4.340 nan 0.000 0.267 387 L C -2.447 174.257 176.870 -0.276 0.000 0.957 387 L CA -0.283 54.362 54.840 -0.325 0.000 0.860 387 L CB 2.420 44.403 42.059 -0.128 0.000 1.265 387 L HN 0.123 8.195 8.230 -0.263 0.000 0.403 388 R N -2.073 118.225 120.500 -0.337 0.000 2.728 388 R HA 0.220 nan 4.340 nan 0.000 0.274 388 R C -0.276 175.879 176.300 -0.241 0.000 1.032 388 R CA -1.127 54.719 56.100 -0.423 0.000 0.866 388 R CB 2.032 31.615 30.300 -1.195 0.000 1.263 388 R HN -0.335 7.770 8.270 -0.275 0.000 0.475 389 A N 0.210 122.956 122.820 -0.124 0.000 1.958 389 A HA -0.328 nan 4.320 nan 0.000 0.221 389 A C 1.498 179.013 177.584 -0.115 0.000 1.178 389 A CA 3.592 55.581 52.037 -0.080 0.000 0.642 389 A CB -0.680 18.321 19.000 0.002 0.000 0.816 389 A HN 0.344 8.763 8.150 -0.026 -0.285 0.453 390 A N -2.459 120.261 122.820 -0.165 0.000 1.986 390 A HA -0.222 nan 4.320 nan 0.000 0.220 390 A C 1.101 178.598 177.584 -0.146 0.000 1.171 390 A CA 2.355 54.292 52.037 -0.165 0.000 0.640 390 A CB -0.320 18.533 19.000 -0.245 0.000 0.811 390 A HN 0.412 8.412 8.150 -0.213 0.022 0.451 391 N N -4.665 113.946 118.700 -0.149 0.000 2.273 391 N HA 0.241 nan 4.740 nan 0.000 0.231 391 N C -1.966 173.488 175.510 -0.093 0.000 1.134 391 N CA -0.251 52.744 53.050 -0.092 0.000 0.856 391 N CB 0.797 39.261 38.487 -0.039 0.000 1.068 391 N HN -0.171 7.951 8.380 -0.182 0.149 0.510 392 I N -0.484 120.013 120.570 -0.121 0.000 2.509 392 I HA 0.678 nan 4.170 nan 0.000 0.293 392 I C -1.855 174.160 176.117 -0.170 0.000 1.020 392 I CA -2.103 59.110 61.300 -0.146 0.000 1.088 392 I CB 1.491 39.406 38.000 -0.143 0.000 1.267 392 I HN -0.204 7.760 8.210 -0.124 0.172 0.430 393 L N 4.564 125.666 121.223 -0.202 0.000 2.341 393 L HA 0.763 nan 4.340 nan 0.000 0.267 393 L C -1.528 175.160 176.870 -0.303 0.000 1.009 393 L CA -1.373 53.327 54.840 -0.232 0.000 0.819 393 L CB 2.813 44.740 42.059 -0.220 0.000 1.323 393 L HN 0.543 8.650 8.230 -0.205 0.000 0.425 394 V N 0.507 120.200 119.914 -0.369 0.000 2.448 394 V HA 0.558 nan 4.120 nan 0.000 0.295 394 V C -0.702 175.142 176.094 -0.416 0.000 1.025 394 V CA -1.940 60.068 62.300 -0.487 0.000 0.859 394 V CB 1.427 32.781 31.823 -0.781 0.000 0.988 394 V HN 0.581 8.568 8.190 -0.339 0.000 0.431 395 S N 7.045 122.539 115.700 -0.343 0.000 2.625 395 S HA 0.111 nan 4.470 nan 0.000 0.258 395 S C 1.155 175.611 174.600 -0.240 0.000 1.256 395 S CA 0.382 58.424 58.200 -0.262 0.000 0.983 395 S CB 1.586 64.671 63.200 -0.192 0.000 1.032 395 S HN 0.522 8.634 8.310 -0.330 0.000 0.572 396 A N -0.417 122.314 122.820 -0.148 0.000 2.014 396 A HA -0.020 nan 4.320 nan 0.000 0.218 396 A C 0.965 178.495 177.584 -0.091 0.000 1.163 396 A CA 2.519 54.499 52.037 -0.094 0.000 0.652 396 A CB -0.193 18.790 19.000 -0.029 0.000 0.808 396 A HN 0.639 8.716 8.150 -0.121 0.000 0.449 397 S N -3.987 111.655 115.700 -0.097 0.000 2.634 397 S HA 0.066 nan 4.470 nan 0.000 0.221 397 S C -0.032 174.521 174.600 -0.078 0.000 0.952 397 S CA -1.276 56.879 58.200 -0.075 0.000 0.930 397 S CB 0.113 63.272 63.200 -0.070 0.000 0.780 397 S HN -0.682 7.544 8.310 -0.107 0.019 0.498 398 L N -2.009 119.128 121.223 -0.145 0.000 3.548 398 L HA -0.411 nan 4.340 nan 0.000 0.443 398 L C -1.790 175.050 176.870 -0.049 0.000 1.286 398 L CA 0.142 54.894 54.840 -0.148 0.000 0.863 398 L CB -2.199 39.895 42.059 0.060 0.000 1.734 398 L HN -0.729 7.301 8.230 -0.199 0.081 0.873 399 V N -2.700 117.127 119.914 -0.145 0.000 2.435 399 V HA 0.360 nan 4.120 nan 0.000 0.290 399 V C -0.712 175.259 176.094 -0.204 0.000 1.030 399 V CA -1.415 60.815 62.300 -0.117 0.000 0.881 399 V CB 2.606 34.354 31.823 -0.125 0.000 0.983 399 V HN -0.729 7.339 8.190 -0.203 0.000 0.445 400 C N 9.090 128.286 119.300 -0.172 0.000 2.303 400 C HA 0.660 nan 4.460 nan 0.000 0.326 400 C C -0.783 174.097 174.990 -0.183 0.000 1.285 400 C CA -1.521 57.358 59.018 -0.230 0.000 1.675 400 C CB -0.891 26.712 27.740 -0.229 0.000 2.289 400 C HN 0.184 8.654 8.230 -0.085 -0.291 0.512 401 K N 1.791 122.068 120.400 -0.205 0.000 2.340 401 K HA 0.566 nan 4.320 nan 0.000 0.244 401 K C -1.559 174.908 176.600 -0.222 0.000 0.973 401 K CA -2.653 53.512 56.287 -0.204 0.000 0.828 401 K CB 3.844 36.228 32.500 -0.194 0.000 1.226 401 K HN 0.295 8.408 8.250 -0.228 0.000 0.437 402 I N -0.052 120.341 120.570 -0.295 0.000 2.498 402 I HA 0.701 nan 4.170 nan 0.000 0.301 402 I C -1.737 174.045 176.117 -0.558 0.000 0.984 402 I CA -1.272 59.790 61.300 -0.396 0.000 1.204 402 I CB 2.179 39.910 38.000 -0.448 0.000 1.362 402 I HN -0.258 7.765 8.210 -0.310 0.000 0.471 403 A N 4.989 127.582 122.820 -0.378 0.000 2.527 403 A HA 0.369 nan 4.320 nan 0.000 0.293 403 A C -2.579 175.047 177.584 0.070 0.000 1.117 403 A CA -1.202 50.785 52.037 -0.083 0.000 0.723 403 A CB 2.799 21.805 19.000 0.010 0.000 1.313 403 A HN 0.539 8.534 8.150 -0.260 0.000 0.411 404 D N -2.265 118.365 120.400 0.383 0.000 2.927 404 D HA -0.282 nan 4.640 nan 0.000 0.236 404 D C -0.136 176.343 176.300 0.298 0.000 1.163 404 D CA 1.501 55.670 54.000 0.281 0.000 0.801 404 D CB -1.938 38.953 40.800 0.152 0.000 0.975 404 D HN 0.245 8.896 8.370 0.467 0.000 0.413 405 F N -1.158 118.705 119.950 -0.146 0.000 2.059 405 F HA -0.079 nan 4.527 nan 0.000 0.289 405 F C 1.407 177.192 175.800 -0.026 0.000 1.128 405 F CA -0.482 57.334 58.000 -0.306 0.000 1.181 405 F CB -0.108 38.803 39.000 -0.148 0.000 1.012 405 F HN 0.016 8.646 8.300 0.550 0.000 0.473 406 G N -2.505 106.439 108.800 0.239 0.000 2.320 406 G HA2 0.115 nan 3.960 nan 0.000 0.300 406 G HA3 0.115 nan 3.960 nan 0.000 0.300 406 G C -1.608 173.376 174.900 0.140 0.000 1.126 406 G CA -0.544 44.623 45.100 0.112 0.000 0.896 406 G HN -0.533 7.924 8.290 0.278 0.000 0.436 407 L N 5.225 126.500 121.223 0.087 0.000 2.356 407 L HA 0.132 nan 4.340 nan 0.000 0.264 407 L C -0.969 175.953 176.870 0.086 0.000 1.029 407 L CA -0.774 54.127 54.840 0.103 0.000 0.897 407 L CB 1.297 43.414 42.059 0.097 0.000 1.256 407 L HN 0.259 8.505 8.230 0.026 0.000 0.444 408 A N 6.882 129.767 122.820 0.108 0.000 2.582 408 A HA 0.391 nan 4.320 nan 0.000 0.336 408 A C -1.168 176.453 177.584 0.063 0.000 1.445 408 A CA -0.205 51.890 52.037 0.098 0.000 0.997 408 A CB -0.042 19.031 19.000 0.121 0.000 1.148 408 A HN 0.243 8.478 8.150 0.141 0.000 0.514 409 R N 1.225 121.737 120.500 0.019 0.000 2.912 409 R HA 0.798 nan 4.340 nan 0.000 0.262 409 R C -1.322 174.918 176.300 -0.100 0.000 1.057 409 R CA -0.883 55.164 56.100 -0.088 0.000 0.981 409 R CB 1.464 31.635 30.300 -0.215 0.000 1.201 409 R HN -0.127 8.173 8.270 0.049 0.000 0.484 410 V N -0.382 119.425 119.914 -0.178 0.000 2.483 410 V HA 0.455 nan 4.120 nan 0.000 0.297 410 V C -0.717 175.285 176.094 -0.153 0.000 1.027 410 V CA 0.017 62.245 62.300 -0.119 0.000 0.855 410 V CB 0.849 32.630 31.823 -0.071 0.000 0.995 410 V HN 0.192 8.228 8.190 -0.256 0.000 0.424 423 K N -0.347 120.126 120.400 0.123 0.000 2.895 423 K HA 0.161 nan 4.320 nan 0.000 0.200 423 K C -2.168 174.523 176.600 0.153 0.000 1.133 423 K CA -0.391 55.964 56.287 0.114 0.000 1.060 423 K CB 0.124 32.657 32.500 0.055 0.000 0.735 423 K HN -0.052 8.281 8.250 0.138 0.000 0.451 424 F N 2.718 122.700 119.950 0.054 0.000 2.443 424 F HA 0.267 nan 4.527 nan 0.000 0.353 424 F C -0.698 175.168 175.800 0.110 0.000 1.101 424 F CA -2.973 55.071 58.000 0.074 0.000 1.226 424 F CB 1.548 40.606 39.000 0.096 0.000 1.140 424 F HN -0.729 7.781 8.300 0.327 -0.014 0.557 425 P HA -0.338 nan 4.420 nan 0.000 0.231 425 P C 0.385 177.820 177.300 0.224 0.000 1.150 425 P CA 1.216 64.281 63.100 -0.058 0.000 0.769 425 P CB -1.374 30.128 31.700 -0.329 0.000 0.785 426 I N -3.162 117.555 120.570 0.245 0.000 2.753 426 I HA -0.668 nan 4.170 nan 0.000 0.221 426 I C 1.509 177.727 176.117 0.168 0.000 0.889 426 I CA 3.151 64.573 61.300 0.204 0.000 1.200 426 I CB -1.922 36.167 38.000 0.150 0.000 0.924 426 I HN 0.114 8.418 8.210 0.300 0.086 0.375 427 K N -0.399 120.108 120.400 0.177 0.000 2.152 427 K HA -0.314 nan 4.320 nan 0.000 0.206 427 K C 2.104 178.810 176.600 0.177 0.000 1.048 427 K CA 3.091 59.446 56.287 0.114 0.000 0.933 427 K CB -0.513 31.937 32.500 -0.084 0.000 0.721 427 K HN -0.118 8.274 8.250 0.236 0.000 0.447 428 W N -3.001 118.391 121.300 0.155 0.000 3.388 428 W HA 0.154 nan 4.660 nan 0.000 0.324 428 W C -1.170 175.440 176.519 0.153 0.000 1.250 428 W CA -0.375 57.069 57.345 0.165 0.000 1.809 428 W CB -0.034 29.469 29.460 0.073 0.000 1.083 428 W HN -0.171 8.370 8.180 0.653 0.031 0.685 429 T N 1.112 115.801 114.554 0.224 0.000 2.758 429 T HA 0.318 nan 4.350 nan 0.000 0.285 429 T C -1.024 173.450 174.700 -0.375 0.000 0.981 429 T CA -0.873 61.255 62.100 0.047 0.000 0.965 429 T CB 0.776 69.704 68.868 0.100 0.000 0.927 429 T HN -0.409 7.780 8.240 0.181 0.159 0.448 430 A N 7.207 129.777 122.820 -0.417 0.000 2.483 430 A HA 0.258 nan 4.320 nan 0.000 0.238 430 A C 0.018 177.268 177.584 -0.556 0.000 1.070 430 A CA -2.205 49.336 52.037 -0.827 0.000 0.770 430 A CB -0.662 18.278 19.000 -0.101 0.000 1.008 430 A HN 0.273 8.390 8.150 -0.054 0.000 0.497 431 P HA -0.252 nan 4.420 nan 0.000 0.215 431 P C 0.939 178.181 177.300 -0.097 0.000 1.153 431 P CA 2.485 65.389 63.100 -0.326 0.000 0.853 431 P CB 0.242 31.773 31.700 -0.281 0.000 0.788 432 E N -1.217 118.974 120.200 -0.015 0.000 2.110 432 E HA -0.277 nan 4.350 nan 0.000 0.193 432 E C 1.935 178.570 176.600 0.057 0.000 0.988 432 E CA 3.115 59.586 56.400 0.118 0.000 0.804 432 E CB -1.648 28.090 29.700 0.064 0.000 0.745 432 E HN 0.199 8.529 8.360 -0.050 0.000 0.458 433 A N -0.972 121.815 122.820 -0.055 0.000 1.877 433 A HA -0.250 nan 4.320 nan 0.000 0.216 433 A C 1.892 179.348 177.584 -0.214 0.000 1.186 433 A CA 2.673 54.573 52.037 -0.228 0.000 0.620 433 A CB -0.747 18.273 19.000 0.034 0.000 0.822 433 A HN -0.615 7.481 8.150 -0.038 0.032 0.443 434 I N -1.305 119.212 120.570 -0.089 0.000 2.032 434 I HA -0.652 nan 4.170 nan 0.000 0.228 434 I C 2.390 178.397 176.117 -0.183 0.000 1.030 434 I CA 4.075 65.324 61.300 -0.085 0.000 1.318 434 I CB -0.435 37.505 38.000 -0.101 0.000 1.049 434 I HN -0.694 7.469 8.210 -0.079 0.000 0.387 435 N N -0.930 117.611 118.700 -0.266 0.000 2.443 435 N HA -0.238 nan 4.740 nan 0.000 0.184 435 N C 1.043 176.023 175.510 -0.883 0.000 1.037 435 N CA 2.671 55.350 53.050 -0.617 0.000 0.896 435 N CB -0.020 37.941 38.487 -0.878 0.000 0.959 435 N HN -0.402 7.869 8.380 -0.182 0.000 0.442 436 F N -5.204 114.667 119.950 -0.133 0.000 2.915 436 F HA 0.232 nan 4.527 nan 0.000 0.347 436 F C 0.405 176.098 175.800 -0.178 0.000 1.104 436 F CA 0.023 57.946 58.000 -0.128 0.000 1.126 436 F CB 0.849 39.788 39.000 -0.101 0.000 1.145 436 F HN -0.503 7.681 8.300 -0.095 0.059 0.541 437 G N 0.860 109.564 108.800 -0.159 0.000 2.249 437 G HA2 -0.479 nan 3.960 nan 0.000 0.273 437 G HA3 -0.479 nan 3.960 nan 0.000 0.273 437 G C -1.020 173.647 174.900 -0.389 0.000 1.036 437 G CA 0.596 45.476 45.100 -0.367 0.000 0.824 437 G HN -0.234 7.939 8.290 -0.195 0.000 0.504 438 S N 0.712 116.249 115.700 -0.270 0.000 2.422 438 S HA 0.099 nan 4.470 nan 0.000 0.298 438 S C -1.595 172.928 174.600 -0.129 0.000 1.118 438 S CA -0.668 57.455 58.200 -0.128 0.000 1.083 438 S CB 0.647 63.830 63.200 -0.030 0.000 0.971 438 S HN -0.807 7.371 8.310 -0.195 0.015 0.478 439 F N 4.563 124.559 119.950 0.076 0.000 2.532 439 F HA 0.419 nan 4.527 nan 0.000 0.321 439 F C -0.559 175.283 175.800 0.069 0.000 1.089 439 F CA -0.952 57.092 58.000 0.074 0.000 0.926 439 F CB 3.122 42.163 39.000 0.069 0.000 1.168 439 F HN -0.112 8.289 8.300 0.168 0.000 0.459 440 T N -0.523 114.201 114.554 0.283 0.000 2.739 440 T HA 0.383 nan 4.350 nan 0.000 0.303 440 T C 0.037 174.852 174.700 0.190 0.000 1.389 440 T CA -1.142 61.071 62.100 0.188 0.000 1.001 440 T CB 2.892 71.845 68.868 0.142 0.000 1.436 440 T HN 0.567 9.000 8.240 0.323 0.000 0.500 441 I N -0.999 119.674 120.570 0.171 0.000 2.335 441 I HA -0.492 nan 4.170 nan 0.000 0.251 441 I C 1.435 177.667 176.117 0.193 0.000 1.129 441 I CA 3.807 65.240 61.300 0.221 0.000 1.402 441 I CB -0.360 37.762 38.000 0.204 0.000 1.069 441 I HN 0.404 8.701 8.210 0.147 0.000 0.424 442 K N -1.185 119.295 120.400 0.134 0.000 2.148 442 K HA -0.222 nan 4.320 nan 0.000 0.204 442 K C 2.503 179.227 176.600 0.206 0.000 1.050 442 K CA 2.845 59.200 56.287 0.115 0.000 0.942 442 K CB -1.167 31.393 32.500 0.099 0.000 0.724 442 K HN 0.360 8.677 8.250 0.126 0.008 0.446 443 S N 1.072 116.916 115.700 0.240 0.000 2.356 443 S HA -0.265 nan 4.470 nan 0.000 0.223 443 S C 2.166 176.979 174.600 0.355 0.000 1.032 443 S CA 3.724 62.100 58.200 0.293 0.000 1.005 443 S CB -0.577 62.812 63.200 0.315 0.000 0.867 443 S HN -0.044 8.282 8.310 0.221 0.116 0.449 444 D N 2.451 123.049 120.400 0.329 0.000 2.149 444 D HA -0.196 nan 4.640 nan 0.000 0.198 444 D C 2.404 179.068 176.300 0.606 0.000 0.990 444 D CA 3.423 57.674 54.000 0.419 0.000 0.839 444 D CB -0.208 40.851 40.800 0.433 0.000 0.948 444 D HN -0.356 8.097 8.370 0.289 0.090 0.460 445 V N 0.397 120.508 119.914 0.328 0.000 2.261 445 V HA -0.353 nan 4.120 nan 0.000 0.246 445 V C 1.482 177.803 176.094 0.379 0.000 1.047 445 V CA 4.847 67.181 62.300 0.057 0.000 1.015 445 V CB -0.803 30.833 31.823 -0.312 0.000 0.642 445 V HN 0.355 8.478 8.190 0.216 0.196 0.446 446 W N -0.784 120.679 121.300 0.272 0.000 2.301 446 W HA -0.496 nan 4.660 nan 0.000 0.325 446 W C 1.935 178.733 176.519 0.465 0.000 1.250 446 W CA 3.258 60.845 57.345 0.404 0.000 1.261 446 W CB -0.505 29.134 29.460 0.298 0.000 1.157 446 W HN -0.807 7.676 8.180 0.505 0.000 0.473 447 S N -0.717 115.432 115.700 0.747 0.000 2.368 447 S HA -0.475 nan 4.470 nan 0.000 0.226 447 S C 2.219 177.126 174.600 0.512 0.000 1.044 447 S CA 3.979 62.547 58.200 0.613 0.000 1.062 447 S CB -0.640 62.811 63.200 0.419 0.000 0.931 447 S HN -0.252 8.471 8.310 0.689 0.000 0.440 448 F N 2.435 122.614 119.950 0.381 0.000 2.115 448 F HA -0.413 nan 4.527 nan 0.000 0.300 448 F C 1.639 177.583 175.800 0.240 0.000 1.092 448 F CA 3.007 61.199 58.000 0.320 0.000 1.245 448 F CB -0.059 39.249 39.000 0.514 0.000 0.995 448 F HN 0.251 8.900 8.300 0.705 0.074 0.481 449 G N -1.850 107.165 108.800 0.359 0.000 2.421 449 G HA2 -0.398 nan 3.960 nan 0.000 0.216 449 G HA3 -0.398 nan 3.960 nan 0.000 0.216 449 G C 0.886 175.940 174.900 0.256 0.000 1.171 449 G CA 2.312 47.495 45.100 0.138 0.000 0.775 449 G HN 0.043 8.532 8.290 0.527 0.117 0.543 450 I N 1.831 122.670 120.570 0.448 0.000 2.493 450 I HA -0.304 nan 4.170 nan 0.000 0.254 450 I C 1.553 177.741 176.117 0.118 0.000 1.160 450 I CA 1.720 63.180 61.300 0.266 0.000 1.445 450 I CB -0.898 37.121 38.000 0.031 0.000 1.086 450 I HN -0.150 8.264 8.210 0.505 0.099 0.433 451 L N 0.664 121.953 121.223 0.111 0.000 2.093 451 L HA -0.318 nan 4.340 nan 0.000 0.208 451 L C 1.720 178.496 176.870 -0.157 0.000 1.085 451 L CA 3.409 58.253 54.840 0.008 0.000 0.755 451 L CB -0.310 41.687 42.059 -0.105 0.000 0.904 451 L HN -0.282 7.908 8.230 0.140 0.125 0.435 452 L N -1.253 119.798 121.223 -0.287 0.000 2.043 452 L HA -0.533 nan 4.340 nan 0.000 0.212 452 L C 2.333 179.102 176.870 -0.167 0.000 1.075 452 L CA 3.138 57.808 54.840 -0.283 0.000 0.752 452 L CB -0.520 41.362 42.059 -0.295 0.000 0.891 452 L HN -0.037 7.886 8.230 -0.324 0.113 0.432 453 M N -0.936 118.605 119.600 -0.099 0.000 2.084 453 M HA -0.449 nan 4.480 nan 0.000 0.259 453 M C 1.651 177.909 176.300 -0.071 0.000 1.072 453 M CA 2.534 57.799 55.300 -0.060 0.000 1.107 453 M CB -0.720 31.888 32.600 0.013 0.000 1.299 453 M HN -0.216 7.954 8.290 -0.062 0.083 0.413 454 E N -0.779 119.393 120.200 -0.047 0.000 2.070 454 E HA -0.433 nan 4.350 nan 0.000 0.197 454 E C 2.862 179.437 176.600 -0.042 0.000 1.004 454 E CA 2.982 59.374 56.400 -0.014 0.000 0.805 454 E CB -0.284 29.459 29.700 0.070 0.000 0.744 454 E HN -0.334 7.950 8.360 -0.031 0.057 0.451 455 I N -1.605 118.924 120.570 -0.069 0.000 2.113 455 I HA -0.447 nan 4.170 nan 0.000 0.242 455 I C 2.512 178.503 176.117 -0.210 0.000 1.064 455 I CA 3.880 65.124 61.300 -0.093 0.000 1.320 455 I CB -0.146 37.801 38.000 -0.089 0.000 1.028 455 I HN 0.444 8.598 8.210 -0.074 0.012 0.406 456 V N -6.404 113.379 119.914 -0.218 0.000 3.217 456 V HA -0.081 nan 4.120 nan 0.000 0.264 456 V C 1.165 177.085 176.094 -0.289 0.000 1.135 456 V CA 2.357 64.469 62.300 -0.314 0.000 1.142 456 V CB -1.102 30.606 31.823 -0.193 0.000 0.754 456 V HN -0.325 7.688 8.190 -0.162 0.081 0.484 457 T N -4.017 110.456 114.554 -0.136 0.000 3.144 457 T HA 0.156 nan 4.350 nan 0.000 0.249 457 T C 0.146 174.927 174.700 0.135 0.000 1.089 457 T CA -0.582 61.523 62.100 0.009 0.000 0.989 457 T CB -0.067 68.808 68.868 0.012 0.000 0.992 457 T HN -0.197 7.848 8.240 -0.112 0.128 0.540 458 Y N -0.356 119.943 120.300 -0.001 0.000 3.078 458 Y HA -0.573 nan 4.550 nan 0.000 0.202 458 Y C 0.056 175.951 175.900 -0.009 0.000 1.322 458 Y CA 0.568 58.663 58.100 -0.008 0.000 1.118 458 Y CB -3.123 35.320 38.460 -0.027 0.000 1.343 458 Y HN -0.283 7.648 8.280 -0.246 0.202 0.499 459 G N -4.328 104.529 108.800 0.094 0.000 2.217 459 G HA2 -0.554 nan 3.960 nan 0.000 0.246 459 G HA3 -0.554 nan 3.960 nan 0.000 0.246 459 G C -0.867 174.077 174.900 0.074 0.000 0.990 459 G CA -0.492 44.657 45.100 0.082 0.000 0.627 459 G HN 0.395 8.607 8.290 0.046 0.106 0.522 460 R N 1.713 122.250 120.500 0.062 0.000 2.502 460 R HA -0.134 nan 4.340 nan 0.000 0.292 460 R C 0.089 176.397 176.300 0.013 0.000 0.998 460 R CA 0.596 56.719 56.100 0.038 0.000 1.056 460 R CB 0.388 30.707 30.300 0.031 0.000 0.939 460 R HN -0.711 7.546 8.270 0.079 0.060 0.411 461 I N 6.946 127.526 120.570 0.015 0.000 2.710 461 I HA -0.154 nan 4.170 nan 0.000 0.286 461 I C -1.245 174.791 176.117 -0.135 0.000 1.181 461 I CA -3.323 57.960 61.300 -0.027 0.000 1.430 461 I CB -0.727 37.294 38.000 0.035 0.000 1.367 461 I HN 0.218 8.447 8.210 0.031 0.000 0.577 462 P HA 0.015 nan 4.420 nan 0.000 0.271 462 P C -1.769 175.405 177.300 -0.211 0.000 1.216 462 P CA -0.069 62.751 63.100 -0.468 0.000 0.771 462 P CB 0.744 31.925 31.700 -0.864 0.000 0.864 463 Y N -3.533 116.699 120.300 -0.113 0.000 2.984 463 Y HA -0.407 nan 4.550 nan 0.000 0.132 463 Y C -2.084 173.792 175.900 -0.041 0.000 1.924 463 Y CA -1.008 57.067 58.100 -0.042 0.000 0.976 463 Y CB -2.674 35.750 38.460 -0.059 0.000 1.560 463 Y HN -0.208 7.910 8.280 -0.270 0.000 0.353 464 P HA -0.298 nan 4.420 nan 0.000 0.266 464 P C 1.071 178.404 177.300 0.054 0.000 1.193 464 P CA 0.899 64.032 63.100 0.056 0.000 0.770 464 P CB 0.298 32.024 31.700 0.043 0.000 0.836 465 G N 3.488 112.306 108.800 0.030 0.000 3.329 465 G HA2 -0.259 nan 3.960 nan 0.000 0.220 465 G HA3 -0.259 nan 3.960 nan 0.000 0.220 465 G C -0.557 174.345 174.900 0.003 0.000 1.358 465 G CA 0.006 45.114 45.100 0.013 0.000 0.856 465 G HN 0.514 8.820 8.290 0.028 0.000 0.551 466 M N 3.646 123.248 119.600 0.004 0.000 2.240 466 M HA -0.232 nan 4.480 nan 0.000 0.346 466 M C -0.508 175.780 176.300 -0.019 0.000 1.236 466 M CA 1.003 56.289 55.300 -0.023 0.000 0.986 466 M CB -0.308 32.274 32.600 -0.030 0.000 1.786 466 M HN -0.409 7.785 8.290 0.026 0.111 0.457 467 S N 4.488 120.164 115.700 -0.039 0.000 2.456 467 S HA 0.190 nan 4.470 nan 0.000 0.316 467 S C 0.112 174.684 174.600 -0.047 0.000 1.089 467 S CA -1.251 56.932 58.200 -0.029 0.000 1.101 467 S CB 1.494 64.678 63.200 -0.026 0.000 0.995 467 S HN -0.156 8.334 8.310 -0.054 -0.212 0.468 468 N N 8.073 126.755 118.700 -0.031 0.000 2.323 468 N HA -0.301 nan 4.740 nan 0.000 0.199 468 N C -1.001 174.478 175.510 -0.052 0.000 0.986 468 N CA 3.367 56.397 53.050 -0.033 0.000 0.912 468 N CB -1.866 36.632 38.487 0.018 0.000 0.984 468 N HN 0.880 9.254 8.380 -0.010 0.000 0.461 469 P HA 0.127 nan 4.420 nan 0.000 0.232 469 P C 0.930 178.176 177.300 -0.090 0.000 1.170 469 P CA 0.888 63.947 63.100 -0.068 0.000 0.824 469 P CB 0.514 32.183 31.700 -0.053 0.000 0.896 470 E N -1.103 119.043 120.200 -0.090 0.000 2.253 470 E HA -0.443 nan 4.350 nan 0.000 0.202 470 E C 2.240 178.752 176.600 -0.146 0.000 1.014 470 E CA 3.185 59.522 56.400 -0.105 0.000 0.823 470 E CB -0.318 29.323 29.700 -0.098 0.000 0.736 470 E HN 0.438 8.754 8.360 -0.074 0.000 0.478 471 V N -5.661 114.138 119.914 -0.193 0.000 2.878 471 V HA -0.028 nan 4.120 nan 0.000 0.250 471 V C 1.391 177.372 176.094 -0.188 0.000 1.075 471 V CA 2.684 64.824 62.300 -0.267 0.000 1.096 471 V CB -0.778 30.718 31.823 -0.544 0.000 0.724 471 V HN -0.640 7.409 8.190 -0.181 0.032 0.467 472 I N -0.640 119.843 120.570 -0.144 0.000 2.335 472 I HA -0.427 nan 4.170 nan 0.000 0.251 472 I C 1.444 177.515 176.117 -0.076 0.000 1.129 472 I CA 2.568 63.803 61.300 -0.108 0.000 1.402 472 I CB -1.114 36.829 38.000 -0.095 0.000 1.069 472 I HN -0.141 7.876 8.210 -0.139 0.109 0.424 473 R N -0.388 120.067 120.500 -0.076 0.000 2.073 473 R HA -0.313 nan 4.340 nan 0.000 0.229 473 R C 2.258 178.535 176.300 -0.038 0.000 1.120 473 R CA 3.446 59.513 56.100 -0.055 0.000 0.967 473 R CB -0.373 29.889 30.300 -0.064 0.000 0.862 473 R HN -0.624 7.577 8.270 -0.091 0.014 0.436 474 A N 0.301 123.087 122.820 -0.058 0.000 1.877 474 A HA -0.180 nan 4.320 nan 0.000 0.216 474 A C 2.459 180.101 177.584 0.096 0.000 1.186 474 A CA 2.940 54.978 52.037 0.001 0.000 0.620 474 A CB -0.730 18.242 19.000 -0.047 0.000 0.822 474 A HN -0.627 7.396 8.150 -0.098 0.069 0.443 475 L N -2.965 118.295 121.223 0.061 0.000 2.201 475 L HA -0.358 nan 4.340 nan 0.000 0.212 475 L C 3.200 180.123 176.870 0.088 0.000 1.105 475 L CA 2.729 57.634 54.840 0.108 0.000 0.775 475 L CB -0.585 41.508 42.059 0.057 0.000 0.913 475 L HN 0.463 8.686 8.230 -0.011 0.000 0.440 476 E N 0.180 120.405 120.200 0.041 0.000 2.106 476 E HA -0.192 nan 4.350 nan 0.000 0.192 476 E C 0.979 177.614 176.600 0.059 0.000 0.984 476 E CA 2.384 58.807 56.400 0.039 0.000 0.806 476 E CB -0.362 29.345 29.700 0.011 0.000 0.750 476 E HN -0.362 8.006 8.360 0.013 0.000 0.458 477 R N -1.378 119.162 120.500 0.067 0.000 2.568 477 R HA 0.135 nan 4.340 nan 0.000 0.288 477 R C 0.616 176.992 176.300 0.127 0.000 1.077 477 R CA -1.152 54.997 56.100 0.082 0.000 1.102 477 R CB -0.629 29.708 30.300 0.063 0.000 1.278 477 R HN -0.643 7.581 8.270 0.057 0.081 0.560 478 G N -0.267 108.621 108.800 0.146 0.000 2.269 478 G HA2 -0.416 nan 3.960 nan 0.000 0.277 478 G HA3 -0.416 nan 3.960 nan 0.000 0.277 478 G C -0.252 174.780 174.900 0.219 0.000 1.008 478 G CA 0.810 46.018 45.100 0.179 0.000 0.774 478 G HN -0.412 7.747 8.290 0.129 0.208 0.511 479 Y N -0.938 119.427 120.300 0.109 0.000 2.457 479 Y HA -0.175 nan 4.550 nan 0.000 0.341 479 Y C -1.239 174.765 175.900 0.174 0.000 1.240 479 Y CA 0.888 59.061 58.100 0.122 0.000 1.437 479 Y CB 0.985 39.496 38.460 0.085 0.000 1.328 479 Y HN -0.210 8.121 8.280 0.316 0.138 0.588 480 R N 6.014 126.162 120.500 -0.587 0.000 2.698 480 R HA 0.228 nan 4.340 nan 0.000 0.275 480 R C -1.714 174.133 176.300 -0.755 0.000 1.001 480 R CA -2.094 53.757 56.100 -0.415 0.000 0.896 480 R CB 2.250 32.583 30.300 0.054 0.000 1.218 480 R HN -0.068 7.765 8.270 -0.728 0.000 0.462 481 M N 1.306 120.713 119.600 -0.322 0.000 2.200 481 M HA 0.339 nan 4.480 nan 0.000 0.355 481 M C -1.653 174.706 176.300 0.098 0.000 1.283 481 M CA -1.414 53.816 55.300 -0.117 0.000 1.124 481 M CB -0.406 32.182 32.600 -0.021 0.000 1.625 481 M HN 0.187 8.379 8.290 -0.164 0.000 0.463 482 P HA -0.071 nan 4.420 nan 0.000 0.274 482 P C -1.198 176.237 177.300 0.226 0.000 1.264 482 P CA -0.699 62.482 63.100 0.136 0.000 0.795 482 P CB 0.494 32.233 31.700 0.066 0.000 1.064 483 R N -1.114 119.420 120.500 0.057 0.000 2.442 483 R HA 0.059 nan 4.340 nan 0.000 0.291 483 R C -1.322 175.019 176.300 0.070 0.000 1.069 483 R CA -1.578 54.578 56.100 0.093 0.000 1.022 483 R CB 0.148 30.351 30.300 -0.161 0.000 0.976 483 R HN 0.092 8.289 8.270 -0.122 0.000 0.443 484 P HA -0.088 nan 4.420 nan 0.000 0.262 484 P C 0.081 177.403 177.300 0.037 0.000 1.182 484 P CA 0.091 63.223 63.100 0.053 0.000 0.761 484 P CB 0.684 32.410 31.700 0.044 0.000 0.795 485 E N 5.820 126.038 120.200 0.030 0.000 2.114 485 E HA -0.481 nan 4.350 nan 0.000 0.199 485 E C 1.141 177.758 176.600 0.027 0.000 1.008 485 E CA 3.287 59.699 56.400 0.021 0.000 0.810 485 E CB -0.318 29.395 29.700 0.022 0.000 0.739 485 E HN 0.642 9.021 8.360 0.032 0.000 0.456 486 N N -3.806 114.918 118.700 0.041 0.000 2.512 486 N HA -0.122 nan 4.740 nan 0.000 0.183 486 N C -0.128 175.403 175.510 0.036 0.000 1.073 486 N CA 0.357 53.435 53.050 0.048 0.000 0.911 486 N CB -0.564 37.970 38.487 0.078 0.000 0.964 486 N HN 0.029 8.413 8.380 0.047 0.024 0.447 487 C N 3.752 123.069 119.300 0.028 0.000 2.601 487 C HA 0.419 nan 4.460 nan 0.000 0.409 487 C C -1.613 173.400 174.990 0.038 0.000 1.293 487 C CA -2.320 56.712 59.018 0.022 0.000 2.101 487 C CB 0.039 27.803 27.740 0.039 0.000 2.639 487 C HN -0.214 7.823 8.230 0.032 0.212 0.592 488 P HA 0.202 nan 4.420 nan 0.000 0.286 488 P C -0.275 177.077 177.300 0.086 0.000 1.261 488 P CA -0.394 62.749 63.100 0.073 0.000 0.821 488 P CB 1.394 33.165 31.700 0.119 0.000 1.013 489 E N 3.195 123.428 120.200 0.054 0.000 2.085 489 E HA -0.439 nan 4.350 nan 0.000 0.194 489 E C 1.877 178.531 176.600 0.090 0.000 0.994 489 E CA 3.600 60.026 56.400 0.044 0.000 0.801 489 E CB -0.951 28.743 29.700 -0.010 0.000 0.743 489 E HN 0.717 9.098 8.360 0.034 0.000 0.453 490 E N -2.647 117.603 120.200 0.083 0.000 2.204 490 E HA -0.254 nan 4.350 nan 0.000 0.195 490 E C 2.260 178.960 176.600 0.167 0.000 0.990 490 E CA 2.829 59.280 56.400 0.085 0.000 0.821 490 E CB -0.853 28.838 29.700 -0.014 0.000 0.750 490 E HN 0.534 8.918 8.360 0.069 0.018 0.477 491 L N -0.041 121.301 121.223 0.197 0.000 2.068 491 L HA -0.236 nan 4.340 nan 0.000 0.204 491 L C 1.042 177.903 176.870 -0.014 0.000 1.076 491 L CA 2.620 57.508 54.840 0.080 0.000 0.753 491 L CB -0.189 41.858 42.059 -0.020 0.000 0.910 491 L HN -0.595 7.577 8.230 0.188 0.170 0.439 492 Y N -0.392 119.855 120.300 -0.087 0.000 2.165 492 Y HA -0.637 nan 4.550 nan 0.000 0.286 492 Y C 1.506 177.292 175.900 -0.191 0.000 1.155 492 Y CA 4.405 62.412 58.100 -0.155 0.000 1.164 492 Y CB -0.299 38.096 38.460 -0.109 0.000 0.978 492 Y HN 0.053 8.358 8.280 0.161 0.072 0.513 493 N N -1.395 117.351 118.700 0.077 0.000 2.149 493 N HA -0.387 nan 4.740 nan 0.000 0.188 493 N C 2.103 177.544 175.510 -0.115 0.000 1.019 493 N CA 3.378 56.437 53.050 0.014 0.000 0.857 493 N CB 0.051 38.567 38.487 0.047 0.000 0.997 493 N HN 0.201 8.573 8.380 0.135 0.089 0.426 494 I N -0.083 120.422 120.570 -0.108 0.000 2.179 494 I HA -0.500 nan 4.170 nan 0.000 0.242 494 I C 1.763 177.669 176.117 -0.352 0.000 1.088 494 I CA 2.532 63.751 61.300 -0.135 0.000 1.357 494 I CB -0.895 37.071 38.000 -0.057 0.000 1.051 494 I HN -0.163 7.919 8.210 -0.045 0.101 0.409 495 M N -1.104 118.154 119.600 -0.570 0.000 2.073 495 M HA -0.549 nan 4.480 nan 0.000 0.258 495 M C 2.648 177.970 176.300 -1.630 0.000 1.070 495 M CA 4.006 58.631 55.300 -1.125 0.000 1.103 495 M CB -0.168 31.614 32.600 -1.363 0.000 1.321 495 M HN -0.236 7.709 8.290 -0.454 0.072 0.405 496 M N -1.311 117.565 119.600 -1.207 0.000 2.149 496 M HA -0.291 nan 4.480 nan 0.000 0.261 496 M C 2.390 178.407 176.300 -0.471 0.000 1.064 496 M CA 2.447 57.277 55.300 -0.783 0.000 1.102 496 M CB -0.522 31.809 32.600 -0.449 0.000 1.369 496 M HN 0.209 7.878 8.290 -1.035 0.000 0.408 497 R N -2.616 117.665 120.500 -0.366 0.000 2.189 497 R HA -0.174 nan 4.340 nan 0.000 0.223 497 R C 1.799 177.968 176.300 -0.218 0.000 1.092 497 R CA 2.594 58.571 56.100 -0.205 0.000 0.989 497 R CB -0.170 30.062 30.300 -0.114 0.000 0.876 497 R HN -0.181 7.760 8.270 -0.387 0.097 0.457 498 C N -2.400 116.660 119.300 -0.401 0.000 2.467 498 C HA -0.054 nan 4.460 nan 0.000 0.279 498 C C 1.129 175.977 174.990 -0.236 0.000 1.347 498 C CA 1.966 60.801 59.018 -0.304 0.000 1.748 498 C CB -0.687 26.830 27.740 -0.371 0.000 1.977 498 C HN -0.736 7.012 8.230 -0.574 0.138 0.501 499 W N -0.595 120.388 121.300 -0.529 0.000 2.237 499 W HA 0.098 nan 4.660 nan 0.000 0.420 499 W C -1.245 175.123 176.519 -0.252 0.000 0.635 499 W CA -3.046 53.770 57.345 -0.882 0.000 2.255 499 W CB -2.456 26.388 29.460 -1.026 0.000 1.432 499 W HN -0.792 6.824 8.180 -0.727 0.127 0.643 500 K N 1.354 121.838 120.400 0.141 0.000 2.253 500 K HA 0.122 nan 4.320 nan 0.000 0.277 500 K C 0.454 177.218 176.600 0.274 0.000 1.053 500 K CA -1.582 54.805 56.287 0.167 0.000 0.892 500 K CB 0.717 33.263 32.500 0.076 0.000 1.102 500 K HN -0.509 7.748 8.250 0.144 0.080 0.469 501 N N 6.079 124.933 118.700 0.257 0.000 2.348 501 N HA -0.319 nan 4.740 nan 0.000 0.185 501 N C -0.532 175.077 175.510 0.165 0.000 1.019 501 N CA 2.208 55.402 53.050 0.241 0.000 0.880 501 N CB 0.239 38.834 38.487 0.180 0.000 0.965 501 N HN 0.445 8.958 8.380 0.221 0.000 0.437 502 R N -0.657 119.919 120.500 0.126 0.000 2.287 502 R HA 0.286 nan 4.340 nan 0.000 0.327 502 R C -1.285 175.068 176.300 0.090 0.000 1.109 502 R CA -2.329 53.821 56.100 0.084 0.000 1.013 502 R CB -0.501 29.831 30.300 0.053 0.000 1.126 502 R HN -0.337 7.966 8.270 0.125 0.042 0.503 503 P HA -0.407 nan 4.420 nan 0.000 0.230 503 P C 1.296 178.629 177.300 0.055 0.000 1.150 503 P CA 3.110 66.268 63.100 0.096 0.000 0.933 503 P CB 0.023 31.772 31.700 0.082 0.000 0.785 504 E N -3.849 116.373 120.200 0.037 0.000 2.114 504 E HA -0.272 nan 4.350 nan 0.000 0.199 504 E C 2.246 178.846 176.600 -0.001 0.000 1.008 504 E CA 2.902 59.311 56.400 0.014 0.000 0.810 504 E CB -0.645 29.062 29.700 0.011 0.000 0.739 504 E HN 0.449 8.780 8.360 0.042 0.054 0.456 505 E N -3.840 116.364 120.200 0.006 0.000 2.437 505 E HA 0.145 nan 4.350 nan 0.000 0.195 505 E C -0.380 176.209 176.600 -0.018 0.000 1.029 505 E CA -1.227 55.165 56.400 -0.014 0.000 0.948 505 E CB 0.053 29.749 29.700 -0.007 0.000 1.082 505 E HN -0.276 8.071 8.360 0.025 0.029 0.456 506 R N -0.250 120.245 120.500 -0.008 0.000 2.428 506 R HA 0.397 nan 4.340 nan 0.000 0.294 506 R C -2.845 173.412 176.300 -0.072 0.000 1.000 506 R CA -2.377 53.709 56.100 -0.024 0.000 0.960 506 R CB 0.584 30.893 30.300 0.016 0.000 1.076 506 R HN -0.492 7.597 8.270 -0.000 0.181 0.475 507 P HA 0.017 nan 4.420 nan 0.000 0.272 507 P C -0.732 176.482 177.300 -0.143 0.000 1.230 507 P CA -0.594 62.459 63.100 -0.079 0.000 0.788 507 P CB 0.367 32.099 31.700 0.053 0.000 0.949 508 T N -2.956 111.551 114.554 -0.077 0.000 2.897 508 T HA 0.169 nan 4.350 nan 0.000 0.294 508 T C 1.298 175.936 174.700 -0.104 0.000 1.004 508 T CA -0.782 61.258 62.100 -0.099 0.000 1.106 508 T CB 0.599 69.462 68.868 -0.009 0.000 0.949 508 T HN -0.154 8.068 8.240 -0.030 0.000 0.520 509 F N 3.619 123.537 119.950 -0.054 0.000 2.307 509 F HA -0.325 nan 4.527 nan 0.000 0.301 509 F C 1.392 177.146 175.800 -0.077 0.000 1.076 509 F CA 2.854 60.772 58.000 -0.137 0.000 1.383 509 F CB -0.484 38.430 39.000 -0.144 0.000 1.055 509 F HN 0.104 8.519 8.300 -0.222 -0.249 0.526 510 E N 0.764 121.037 120.200 0.120 0.000 2.033 510 E HA -0.482 nan 4.350 nan 0.000 0.199 510 E C 2.125 178.782 176.600 0.094 0.000 1.011 510 E CA 3.525 59.980 56.400 0.091 0.000 0.815 510 E CB -0.225 29.521 29.700 0.076 0.000 0.755 510 E HN -0.304 8.381 8.360 0.117 -0.254 0.451 511 Y N 0.133 120.418 120.300 -0.026 0.000 2.145 511 Y HA -0.330 nan 4.550 nan 0.000 0.286 511 Y C 1.883 177.769 175.900 -0.023 0.000 1.145 511 Y CA 2.432 60.514 58.100 -0.030 0.000 1.148 511 Y CB -0.153 38.275 38.460 -0.053 0.000 0.981 511 Y HN -0.496 7.798 8.280 0.165 0.086 0.507 512 I N -1.677 118.849 120.570 -0.072 0.000 2.151 512 I HA -0.715 nan 4.170 nan 0.000 0.243 512 I C 1.654 177.693 176.117 -0.131 0.000 1.080 512 I CA 4.224 65.417 61.300 -0.178 0.000 1.339 512 I CB -0.460 37.422 38.000 -0.195 0.000 1.039 512 I HN 0.276 8.498 8.210 0.020 0.000 0.409 513 Q N -0.096 119.672 119.800 -0.054 0.000 2.030 513 Q HA -0.463 nan 4.340 nan 0.000 0.204 513 Q C 2.391 178.377 176.000 -0.024 0.000 0.986 513 Q CA 3.951 59.747 55.803 -0.011 0.000 0.843 513 Q CB -0.116 28.636 28.738 0.024 0.000 0.904 513 Q HN -0.161 8.095 8.270 -0.022 0.000 0.420 514 S N 0.081 115.755 115.700 -0.043 0.000 2.374 514 S HA -0.387 nan 4.470 nan 0.000 0.227 514 S C 2.467 177.016 174.600 -0.086 0.000 1.037 514 S CA 3.937 62.109 58.200 -0.046 0.000 1.024 514 S CB -0.434 62.752 63.200 -0.023 0.000 0.861 514 S HN -0.323 7.966 8.310 -0.034 0.000 0.456 515 V N 1.199 120.992 119.914 -0.201 0.000 2.302 515 V HA -0.231 nan 4.120 nan 0.000 0.243 515 V C 1.661 177.787 176.094 0.052 0.000 1.036 515 V CA 3.648 65.838 62.300 -0.184 0.000 1.020 515 V CB -0.362 31.223 31.823 -0.396 0.000 0.657 515 V HN -0.282 7.625 8.190 -0.277 0.116 0.453 516 L N -3.098 118.157 121.223 0.054 0.000 2.201 516 L HA -0.286 nan 4.340 nan 0.000 0.212 516 L C 2.668 179.607 176.870 0.114 0.000 1.105 516 L CA 2.629 57.533 54.840 0.106 0.000 0.775 516 L CB -0.613 41.467 42.059 0.035 0.000 0.913 516 L HN -0.033 8.180 8.230 -0.029 0.000 0.440 517 D N 0.520 120.964 120.400 0.074 0.000 2.092 517 D HA -0.265 nan 4.640 nan 0.000 0.193 517 D C 0.296 176.660 176.300 0.106 0.000 0.994 517 D CA 3.727 57.770 54.000 0.072 0.000 0.828 517 D CB -0.014 40.811 40.800 0.042 0.000 0.963 517 D HN 0.155 8.531 8.370 0.040 0.019 0.450 518 D N -3.005 117.455 120.400 0.099 0.000 2.894 518 D HA 0.151 nan 4.640 nan 0.000 0.273 518 D C 0.791 177.153 176.300 0.103 0.000 1.328 518 D CA -0.888 53.172 54.000 0.101 0.000 0.845 518 D CB -0.706 40.119 40.800 0.043 0.000 1.072 518 D HN -0.726 7.686 8.370 0.069 0.000 0.484 519 F N 2.162 122.093 119.950 -0.032 0.000 2.250 519 F HA -0.342 nan 4.527 nan 0.000 0.301 519 F C -0.196 175.427 175.800 -0.294 0.000 1.077 519 F CA 3.340 61.240 58.000 -0.167 0.000 1.348 519 F CB 0.392 39.280 39.000 -0.186 0.000 1.040 519 F HN -0.716 7.612 8.300 0.330 0.170 0.509 520 Y N -5.676 114.708 120.300 0.139 0.000 2.467 520 Y HA 0.123 nan 4.550 nan 0.000 0.250 520 Y C -0.913 174.985 175.900 -0.004 0.000 1.155 520 Y CA 0.236 58.374 58.100 0.063 0.000 1.249 520 Y CB 0.779 39.295 38.460 0.094 0.000 1.146 520 Y HN -0.507 7.948 8.280 0.366 0.044 0.524 521 T N 1.917 116.521 114.554 0.083 0.000 2.809 521 T HA 0.180 nan 4.350 nan 0.000 0.284 521 T C -1.328 173.364 174.700 -0.012 0.000 0.992 521 T CA -0.873 61.252 62.100 0.043 0.000 0.957 521 T CB 1.085 69.987 68.868 0.058 0.000 0.942 521 T HN -0.652 7.439 8.240 0.055 0.182 0.439 522 A N 6.085 128.892 122.820 -0.022 0.000 2.488 522 A HA 0.151 nan 4.320 nan 0.000 0.249 522 A C 1.565 179.135 177.584 -0.024 0.000 1.083 522 A CA -0.095 51.919 52.037 -0.038 0.000 0.768 522 A CB 0.536 19.516 19.000 -0.033 0.000 1.017 522 A HN 0.312 8.456 8.150 -0.010 0.000 0.496 523 T N 5.621 120.159 114.554 -0.027 0.000 2.592 523 T HA -0.450 nan 4.350 nan 0.000 0.267 523 T C 2.071 176.763 174.700 -0.014 0.000 1.060 523 T CA 4.036 66.126 62.100 -0.017 0.000 1.167 523 T CB -0.645 68.214 68.868 -0.015 0.000 0.863 523 T HN 0.539 8.756 8.240 -0.038 0.000 0.431 524 E N 0.094 120.284 120.200 -0.016 0.000 2.130 524 E HA -0.201 nan 4.350 nan 0.000 0.196 524 E C 1.154 177.743 176.600 -0.018 0.000 0.998 524 E CA 2.498 58.889 56.400 -0.014 0.000 0.806 524 E CB -0.290 29.402 29.700 -0.013 0.000 0.738 524 E HN 0.368 8.718 8.360 -0.018 0.000 0.459 525 S N -2.084 113.605 115.700 -0.019 0.000 2.631 525 S HA 0.093 nan 4.470 nan 0.000 0.217 525 S C -0.217 174.368 174.600 -0.025 0.000 0.958 525 S CA 0.189 58.374 58.200 -0.024 0.000 0.920 525 S CB 0.396 63.584 63.200 -0.019 0.000 0.776 525 S HN -0.419 7.749 8.310 -0.017 0.132 0.517 529 Q N 1.885 121.670 119.800 -0.024 0.000 2.288 529 Q HA 0.039 nan 4.340 nan 0.000 0.254 529 Q C -0.172 175.869 176.000 0.067 0.000 0.932 529 Q CA -0.582 55.233 55.803 0.021 0.000 0.902 529 Q CB 0.612 29.363 28.738 0.023 0.000 1.203 529 Q HN 0.097 8.349 8.270 -0.030 0.000 0.415 530 Q N 4.610 124.454 119.800 0.074 0.000 2.320 530 Q HA -0.032 nan 4.340 nan 0.000 0.311 530 Q C -1.481 174.585 176.000 0.111 0.000 1.083 530 Q CA -0.893 54.969 55.803 0.099 0.000 1.001 530 Q CB 0.419 29.207 28.738 0.083 0.000 1.074 530 Q HN 0.215 8.517 8.270 0.054 0.000 0.379 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.167 63.100 0.112 0.000 0.800 531 P CB 0.000 31.768 31.700 0.113 0.000 0.726