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 1w1b_1_1 DATA FIRST_RESID 24 DATA SEQUENCE VPNEPINWGF KRSVNHQPPD AGKQLNSLIE KYDAFYLGNT KEKTIYLTFD DATA SEQUENCE NGYENGYTPK VLDVLKKHRV TGTFFVTGHF VKDQPQLIKR MSDEGHIIGN DATA SEQUENCE HSFHHPDLTT KTADQIQDEL DSVNEEVYKI TGKQDNLYLR PPRGVFSEYV DATA SEQUENCE LKETKRLGYQ TVFWSVAFVD WKINNQKGKK YAYDHMIKQA HPGAIYLLHT DATA SEQUENCE VSRDNAEALD DAITDLKKQG YTFKSIDDLM FEKEMR 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.164 176.094 0.116 0.000 1.182 24 V CA 0.000 62.373 62.300 0.122 0.000 1.235 24 V CB 0.000 31.825 31.823 0.003 0.000 1.184 25 P HA 0.147 nan 4.420 nan 0.000 0.265 25 P C -0.436 176.911 177.300 0.077 0.000 1.187 25 P CA 0.363 63.499 63.100 0.060 0.000 0.766 25 P CB 0.240 31.971 31.700 0.052 0.000 0.820 26 N N 1.700 120.413 118.700 0.022 0.000 2.635 26 N HA 0.012 4.753 4.740 0.001 0.000 0.307 26 N C -0.433 175.073 175.510 -0.006 0.000 1.433 26 N CA -0.225 52.843 53.050 0.029 0.000 0.973 26 N CB 0.326 38.747 38.487 -0.110 0.000 1.304 26 N HN 0.323 nan 8.380 nan 0.000 0.507 27 E N 1.825 122.016 120.200 -0.015 0.000 2.223 27 E HA 0.243 4.593 4.350 0.001 0.000 0.282 27 E C -2.373 174.173 176.600 -0.089 0.000 1.046 27 E CA -1.852 54.519 56.400 -0.048 0.000 0.857 27 E CB 1.264 30.936 29.700 -0.047 0.000 1.055 27 E HN 0.326 nan 8.360 nan 0.000 0.409 28 P HA 0.050 nan 4.420 nan 0.000 0.264 28 P C -0.484 176.681 177.300 -0.225 0.000 1.183 28 P CA 0.639 63.660 63.100 -0.132 0.000 0.763 28 P CB 0.389 32.039 31.700 -0.084 0.000 0.807 29 I N 2.733 123.069 120.570 -0.390 0.000 2.619 29 I HA 0.293 4.463 4.170 0.001 0.000 0.292 29 I C -0.187 175.633 176.117 -0.495 0.000 1.100 29 I CA -0.694 60.273 61.300 -0.556 0.000 1.043 29 I CB 2.284 39.700 38.000 -0.974 0.000 1.239 29 I HN 0.183 nan 8.210 nan 0.000 0.420 30 N N 5.043 123.597 118.700 -0.243 0.000 2.408 30 N HA 0.171 4.912 4.740 0.001 0.000 0.280 30 N C -1.004 174.530 175.510 0.040 0.000 1.002 30 N CA -0.471 52.568 53.050 -0.019 0.000 0.907 30 N CB 2.316 40.790 38.487 -0.021 0.000 1.161 30 N HN 0.596 nan 8.380 nan 0.000 0.488 31 W N 3.172 124.539 121.300 0.112 0.000 2.322 31 W HA 0.291 4.951 4.660 0.001 0.000 0.328 31 W C -0.224 176.193 176.519 -0.170 0.000 1.395 31 W CA 0.197 57.434 57.345 -0.181 0.000 1.267 31 W CB 0.613 29.715 29.460 -0.597 0.000 1.259 31 W HN 0.550 nan 8.180 nan 0.000 0.560 32 G N 4.823 112.908 108.800 -1.193 0.000 2.576 32 G HA2 0.708 4.668 3.960 0.001 0.000 0.290 32 G HA3 0.708 4.668 3.960 0.001 0.000 0.290 32 G C -1.994 172.374 174.900 -0.887 0.000 1.442 32 G CA -0.809 43.789 45.100 -0.836 0.000 0.792 32 G HN 0.776 nan 8.290 nan 0.000 0.491 33 F N -1.982 117.646 119.950 -0.536 0.000 2.793 33 F HA 0.664 5.191 4.527 0.000 0.000 0.316 33 F C -0.839 174.842 175.800 -0.199 0.000 1.147 33 F CA -1.449 56.296 58.000 -0.426 0.000 0.930 33 F CB 1.439 40.158 39.000 -0.467 0.000 1.277 33 F HN 0.624 nan 8.300 nan 0.000 0.443 34 K N 2.586 122.979 120.400 -0.011 0.000 2.379 34 K HA 0.366 4.686 4.320 0.001 0.000 0.284 34 K C 0.042 176.753 176.600 0.185 0.000 1.044 34 K CA -0.336 55.950 56.287 -0.002 0.000 0.974 34 K CB 0.634 33.137 32.500 0.006 0.000 0.962 34 K HN 0.749 nan 8.250 nan 0.000 0.474 35 R N 1.793 122.359 120.500 0.111 0.000 2.811 35 R HA -0.045 4.295 4.340 0.001 0.000 0.265 35 R C 0.204 176.610 176.300 0.177 0.000 1.026 35 R CA 0.039 56.286 56.100 0.245 0.000 1.142 35 R CB 0.367 30.753 30.300 0.143 0.000 1.027 35 R HN 0.651 nan 8.270 nan 0.000 0.465 36 S N 0.581 116.378 115.700 0.162 0.000 2.560 36 S HA 0.175 4.646 4.470 0.001 0.000 0.284 36 S C -0.240 174.364 174.600 0.006 0.000 1.327 36 S CA -0.590 57.620 58.200 0.015 0.000 1.055 36 S CB 0.446 63.640 63.200 -0.010 0.000 0.868 36 S HN 0.291 nan 8.310 nan 0.000 0.506 37 V N 5.461 125.355 119.914 -0.033 0.000 2.789 37 V HA 0.493 4.614 4.120 0.001 0.000 0.311 37 V C 0.110 176.154 176.094 -0.082 0.000 1.073 37 V CA -0.956 61.308 62.300 -0.060 0.000 0.921 37 V CB 1.812 33.617 31.823 -0.030 0.000 1.009 37 V HN 1.040 nan 8.190 nan 0.000 0.426 38 N N 2.869 121.480 118.700 -0.148 0.000 2.778 38 N HA -0.211 4.530 4.740 0.001 0.000 0.249 38 N C 0.379 175.870 175.510 -0.033 0.000 1.069 38 N CA 1.362 54.348 53.050 -0.107 0.000 0.831 38 N CB -1.076 37.404 38.487 -0.012 0.000 1.142 38 N HN 1.055 nan 8.380 nan 0.000 0.573 39 H N -2.408 116.718 119.070 0.093 0.000 2.941 39 H HA -0.134 4.422 4.556 0.000 0.000 0.279 39 H C -0.113 175.311 175.328 0.160 0.000 1.247 39 H CA 1.223 57.366 56.048 0.159 0.000 1.129 39 H CB -1.326 28.531 29.762 0.158 0.000 1.313 39 H HN 0.402 nan 8.280 nan 0.000 0.384 40 Q N 0.211 120.085 119.800 0.123 0.000 2.266 40 Q HA 0.416 4.756 4.340 0.001 0.000 0.261 40 Q C -2.226 173.705 176.000 -0.115 0.000 0.985 40 Q CA -2.032 53.806 55.803 0.058 0.000 0.873 40 Q CB 1.482 30.233 28.738 0.021 0.000 1.306 40 Q HN 0.091 nan 8.270 nan 0.000 0.447 41 P HA 0.088 nan 4.420 nan 0.000 0.268 41 P C -2.188 174.968 177.300 -0.241 0.000 1.204 41 P CA -0.630 62.255 63.100 -0.357 0.000 0.768 41 P CB 0.107 31.790 31.700 -0.028 0.000 0.842 42 P HA 0.149 nan 4.420 nan 0.000 0.275 42 P C -0.955 176.393 177.300 0.080 0.000 1.266 42 P CA 0.155 63.227 63.100 -0.046 0.000 0.793 42 P CB 0.936 32.638 31.700 0.004 0.000 1.074 43 D N -1.061 119.401 120.400 0.103 0.000 2.787 43 D HA 0.360 5.000 4.640 0.001 0.000 0.246 43 D C 0.197 176.527 176.300 0.050 0.000 1.150 43 D CA -0.677 53.411 54.000 0.147 0.000 0.864 43 D CB 2.226 43.079 40.800 0.089 0.000 1.481 43 D HN 0.270 nan 8.370 nan 0.000 0.509 44 A N 2.190 124.997 122.820 -0.022 0.000 2.169 44 A HA 0.494 4.814 4.320 0.001 0.000 0.212 44 A C 1.043 178.524 177.584 -0.171 0.000 1.153 44 A CA 0.949 52.810 52.037 -0.295 0.000 0.756 44 A CB -0.306 18.294 19.000 -0.667 0.000 0.813 44 A HN 0.946 nan 8.150 nan 0.000 0.471 45 G N -0.933 107.843 108.800 -0.040 0.000 2.770 45 G HA2 -0.019 3.942 3.960 0.001 0.000 0.686 45 G HA3 -0.019 3.942 3.960 0.001 0.000 0.686 45 G C 0.112 175.021 174.900 0.014 0.000 1.180 45 G CA 0.137 45.221 45.100 -0.027 0.000 0.767 45 G HN 0.339 nan 8.290 nan 0.000 0.646 46 K N 0.455 120.868 120.400 0.021 0.000 2.127 46 K HA -0.174 4.147 4.320 0.001 0.000 0.208 46 K C 2.368 178.993 176.600 0.041 0.000 1.047 46 K CA 2.846 59.154 56.287 0.036 0.000 0.927 46 K CB -0.209 32.305 32.500 0.024 0.000 0.716 46 K HN 0.631 nan 8.250 nan 0.000 0.450 47 Q N -0.563 119.250 119.800 0.021 0.000 2.016 47 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 47 Q C 1.773 177.807 176.000 0.056 0.000 0.978 47 Q CA 1.377 57.196 55.803 0.027 0.000 0.833 47 Q CB -0.002 28.735 28.738 -0.002 0.000 0.895 47 Q HN 0.276 nan 8.270 nan 0.000 0.427 48 L N 0.921 122.167 121.223 0.037 0.000 2.072 48 L HA -0.129 4.212 4.340 0.001 0.000 0.205 48 L C 1.943 178.917 176.870 0.172 0.000 1.079 48 L CA 1.552 56.447 54.840 0.092 0.000 0.752 48 L CB -1.604 40.435 42.059 -0.034 0.000 0.906 48 L HN 0.367 nan 8.230 nan 0.000 0.436 49 N N -0.518 118.274 118.700 0.155 0.000 2.094 49 N HA -0.187 4.554 4.740 0.001 0.000 0.191 49 N C 1.889 177.503 175.510 0.173 0.000 1.023 49 N CA 1.541 54.719 53.050 0.213 0.000 0.857 49 N CB 0.046 38.643 38.487 0.182 0.000 1.013 49 N HN 0.246 nan 8.380 nan 0.000 0.426 50 S N 1.200 116.977 115.700 0.128 0.000 2.348 50 S HA -0.082 4.388 4.470 0.001 0.000 0.221 50 S C 1.946 176.626 174.600 0.132 0.000 1.033 50 S CA 0.667 58.929 58.200 0.104 0.000 1.010 50 S CB -0.355 62.892 63.200 0.078 0.000 0.891 50 S HN 0.277 nan 8.310 nan 0.000 0.442 51 L N 1.059 122.393 121.223 0.185 0.000 2.046 51 L HA -0.110 4.230 4.340 0.001 0.000 0.208 51 L C 2.240 179.312 176.870 0.336 0.000 1.077 51 L CA 1.361 56.369 54.840 0.280 0.000 0.747 51 L CB -0.387 41.867 42.059 0.325 0.000 0.896 51 L HN 0.349 nan 8.230 nan 0.000 0.432 52 I N 0.063 120.807 120.570 0.291 0.000 2.069 52 I HA -0.395 3.775 4.170 0.001 0.000 0.237 52 I C 2.397 178.651 176.117 0.228 0.000 1.053 52 I CA 1.838 63.306 61.300 0.280 0.000 1.311 52 I CB -0.121 38.056 38.000 0.294 0.000 1.030 52 I HN 0.344 nan 8.210 nan 0.000 0.398 53 E N 0.345 120.645 120.200 0.167 0.000 2.085 53 E HA -0.308 4.043 4.350 0.001 0.000 0.194 53 E C 2.099 178.707 176.600 0.015 0.000 0.994 53 E CA 1.275 57.733 56.400 0.096 0.000 0.801 53 E CB -0.156 29.586 29.700 0.071 0.000 0.743 53 E HN 0.324 nan 8.360 nan 0.000 0.453 54 K N -0.301 120.072 120.400 -0.045 0.000 2.218 54 K HA -0.161 4.160 4.320 0.001 0.000 0.205 54 K C -0.013 176.231 176.600 -0.593 0.000 1.046 54 K CA 1.176 57.273 56.287 -0.316 0.000 0.933 54 K CB 0.115 32.381 32.500 -0.390 0.000 0.728 54 K HN 0.064 nan 8.250 nan 0.000 0.454 55 Y N -0.464 119.886 120.300 0.083 0.000 2.805 55 Y HA 0.217 4.767 4.550 0.001 0.000 0.321 55 Y C -0.397 175.546 175.900 0.071 0.000 1.203 55 Y CA -1.335 56.806 58.100 0.069 0.000 1.165 55 Y CB 0.748 39.248 38.460 0.067 0.000 1.371 55 Y HN -0.160 nan 8.280 nan 0.000 0.564 56 D N 1.469 122.019 120.400 0.249 0.000 2.494 56 D HA 0.520 5.161 4.640 0.001 0.000 0.217 56 D C -0.923 175.452 176.300 0.126 0.000 1.153 56 D CA 0.196 54.302 54.000 0.175 0.000 0.954 56 D CB 0.138 41.024 40.800 0.143 0.000 1.034 56 D HN 0.642 nan 8.370 nan 0.000 0.518 57 A N 1.840 124.746 122.820 0.143 0.000 2.566 57 A HA 0.710 5.031 4.320 0.001 0.000 0.297 57 A C -1.262 176.384 177.584 0.104 0.000 1.059 57 A CA -0.965 51.044 52.037 -0.048 0.000 0.691 57 A CB 1.068 20.038 19.000 -0.049 0.000 1.282 57 A HN 0.289 nan 8.150 nan 0.000 0.401 58 F N -1.066 118.853 119.950 -0.051 0.000 2.686 58 F HA 0.719 5.246 4.527 0.001 0.000 0.311 58 F C -0.181 175.602 175.800 -0.029 0.000 1.128 58 F CA -0.894 57.096 58.000 -0.017 0.000 0.946 58 F CB 1.108 40.051 39.000 -0.095 0.000 1.336 58 F HN 0.617 nan 8.300 nan 0.000 0.457 59 Y N -0.420 119.889 120.300 0.014 0.000 2.499 59 Y HA 0.726 5.276 4.550 0.000 0.000 0.253 59 Y C -1.175 174.764 175.900 0.065 0.000 1.105 59 Y CA -0.841 57.184 58.100 -0.125 0.000 1.240 59 Y CB 0.122 38.407 38.460 -0.293 0.000 1.289 59 Y HN 0.418 nan 8.280 nan 0.000 0.534 60 L N 0.358 121.478 121.223 -0.173 0.000 2.350 60 L HA 0.844 5.184 4.340 0.001 0.000 0.260 60 L C 0.526 177.315 176.870 -0.134 0.000 1.015 60 L CA -0.927 53.824 54.840 -0.148 0.000 0.821 60 L CB 2.311 44.166 42.059 -0.340 0.000 1.370 60 L HN 0.245 nan 8.230 nan 0.000 0.416 61 G N -0.371 108.378 108.800 -0.085 0.000 3.075 61 G HA2 0.068 4.028 3.960 0.001 0.000 0.156 61 G HA3 0.068 4.028 3.960 0.001 0.000 0.156 61 G C -0.478 174.417 174.900 -0.008 0.000 1.403 61 G CA -0.305 44.656 45.100 -0.231 0.000 1.033 61 G HN 0.500 nan 8.290 nan 0.000 0.589 62 N N 0.858 119.649 118.700 0.152 0.000 2.421 62 N HA 0.121 4.861 4.740 0.001 0.000 0.260 62 N C 1.532 177.092 175.510 0.084 0.000 1.173 62 N CA 0.483 53.581 53.050 0.080 0.000 0.960 62 N CB 0.804 39.342 38.487 0.085 0.000 1.273 62 N HN 0.381 nan 8.380 nan 0.000 0.497 63 T N 0.271 114.855 114.554 0.050 0.000 3.072 63 T HA 0.017 4.367 4.350 0.001 0.000 0.266 63 T C 1.231 175.953 174.700 0.037 0.000 1.127 63 T CA 0.705 62.843 62.100 0.064 0.000 1.107 63 T CB 0.024 68.921 68.868 0.049 0.000 0.910 63 T HN 0.193 nan 8.240 nan 0.000 0.513 64 K N 1.618 122.027 120.400 0.016 0.000 2.366 64 K HA 0.136 4.456 4.320 0.001 0.000 0.198 64 K C 0.988 177.578 176.600 -0.016 0.000 1.044 64 K CA 0.486 56.773 56.287 -0.001 0.000 0.973 64 K CB 0.088 32.584 32.500 -0.007 0.000 0.767 64 K HN 0.865 nan 8.250 nan 0.000 0.475 65 E N -0.439 119.750 120.200 -0.018 0.000 2.336 65 E HA 0.304 4.654 4.350 0.001 0.000 0.267 65 E C -0.893 175.655 176.600 -0.086 0.000 0.906 65 E CA -0.909 55.457 56.400 -0.056 0.000 0.781 65 E CB 1.457 31.127 29.700 -0.050 0.000 1.261 65 E HN -0.300 nan 8.360 nan 0.000 0.436 66 K N 1.386 121.683 120.400 -0.172 0.000 2.243 66 K HA 0.151 4.471 4.320 0.001 0.000 0.232 66 K C -1.020 175.465 176.600 -0.192 0.000 1.237 66 K CA 0.228 56.329 56.287 -0.309 0.000 1.161 66 K CB -0.133 32.019 32.500 -0.580 0.000 1.505 66 K HN 0.410 nan 8.250 nan 0.000 0.271 67 T N 1.939 116.418 114.554 -0.125 0.000 2.887 67 T HA 0.529 4.880 4.350 0.001 0.000 0.288 67 T C -0.314 174.106 174.700 -0.467 0.000 1.021 67 T CA -0.586 61.323 62.100 -0.318 0.000 1.000 67 T CB 1.540 70.173 68.868 -0.391 0.000 1.034 67 T HN 0.202 nan 8.240 nan 0.000 0.467 68 I N 2.036 122.143 120.570 -0.773 0.000 2.608 68 I HA 0.458 4.628 4.170 0.001 0.000 0.295 68 I C -1.467 174.213 176.117 -0.728 0.000 1.049 68 I CA -1.121 59.724 61.300 -0.757 0.000 1.063 68 I CB 2.135 39.518 38.000 -1.029 0.000 1.248 68 I HN 0.642 nan 8.210 nan 0.000 0.424 69 Y N 5.533 125.765 120.300 -0.113 0.000 2.326 69 Y HA 0.508 5.059 4.550 0.001 0.000 0.331 69 Y C -0.431 175.451 175.900 -0.029 0.000 0.962 69 Y CA -0.788 57.300 58.100 -0.020 0.000 1.167 69 Y CB 1.193 39.662 38.460 0.016 0.000 1.148 69 Y HN 0.214 nan 8.280 nan 0.000 0.463 70 L N 4.586 125.847 121.223 0.063 0.000 2.290 70 L HA 0.573 4.913 4.340 0.001 0.000 0.284 70 L C 0.305 177.023 176.870 -0.254 0.000 1.078 70 L CA -0.369 54.388 54.840 -0.138 0.000 0.815 70 L CB 0.987 42.943 42.059 -0.172 0.000 1.162 70 L HN 0.729 nan 8.230 nan 0.000 0.435 71 T N -0.758 113.533 114.554 -0.439 0.000 2.916 71 T HA 0.758 5.108 4.350 0.001 0.000 0.292 71 T C -0.748 173.480 174.700 -0.787 0.000 1.055 71 T CA -0.663 61.221 62.100 -0.359 0.000 1.009 71 T CB 1.746 70.631 68.868 0.029 0.000 1.118 71 T HN 0.162 nan 8.240 nan 0.000 0.497 72 F N 0.032 119.796 119.950 -0.310 0.000 2.576 72 F HA 0.585 5.112 4.527 0.001 0.000 0.313 72 F C -0.504 175.148 175.800 -0.246 0.000 1.078 72 F CA -1.016 56.773 58.000 -0.352 0.000 0.921 72 F CB 2.058 40.786 39.000 -0.453 0.000 1.232 72 F HN 0.477 nan 8.300 nan 0.000 0.459 73 D N 1.713 121.985 120.400 -0.215 0.000 2.256 73 D HA 0.306 4.946 4.640 0.001 0.000 0.240 73 D C -0.872 175.357 176.300 -0.118 0.000 1.062 73 D CA -0.438 53.410 54.000 -0.252 0.000 0.832 73 D CB 1.113 41.679 40.800 -0.389 0.000 1.135 73 D HN 0.384 nan 8.370 nan 0.000 0.484 74 N N 1.324 119.921 118.700 -0.172 0.000 2.573 74 N HA 0.295 5.035 4.740 0.001 0.000 0.262 74 N C 0.507 175.847 175.510 -0.284 0.000 1.029 74 N CA -0.359 52.417 53.050 -0.456 0.000 0.882 74 N CB 2.197 39.995 38.487 -1.149 0.000 1.204 74 N HN 0.472 nan 8.380 nan 0.000 0.519 75 G N 0.868 109.649 108.800 -0.032 0.000 2.709 75 G HA2 0.092 4.053 3.960 0.001 0.000 0.208 75 G HA3 0.092 4.053 3.960 0.001 0.000 0.208 75 G C -0.101 175.115 174.900 0.527 0.000 1.129 75 G CA 0.514 45.739 45.100 0.208 0.000 0.793 75 G HN 0.583 nan 8.290 nan 0.000 0.524 76 Y N -1.507 119.032 120.300 0.399 0.000 2.656 76 Y HA 0.763 5.314 4.550 0.001 0.000 0.334 76 Y C -1.395 174.770 175.900 0.441 0.000 1.179 76 Y CA -2.167 56.212 58.100 0.465 0.000 1.050 76 Y CB 1.012 39.647 38.460 0.293 0.000 1.308 76 Y HN -0.083 nan 8.280 nan 0.000 0.456 77 E N 0.906 121.360 120.200 0.422 0.000 2.179 77 E HA 0.356 4.707 4.350 0.001 0.000 0.275 77 E C -1.155 175.587 176.600 0.238 0.000 0.945 77 E CA -0.530 56.026 56.400 0.260 0.000 0.792 77 E CB 1.258 31.035 29.700 0.129 0.000 1.125 77 E HN 0.771 nan 8.360 nan 0.000 0.397 78 N N 2.933 121.714 118.700 0.135 0.000 2.299 78 N HA 0.171 4.912 4.740 0.001 0.000 0.246 78 N C 0.148 175.540 175.510 -0.197 0.000 1.254 78 N CA 0.459 53.566 53.050 0.095 0.000 0.879 78 N CB 0.242 38.868 38.487 0.232 0.000 1.214 78 N HN 0.734 nan 8.380 nan 0.000 0.510 79 G N 0.745 109.426 108.800 -0.198 0.000 2.175 79 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 79 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 79 G C 0.069 174.716 174.900 -0.421 0.000 0.982 79 G CA 0.290 45.169 45.100 -0.368 0.000 0.641 79 G HN 0.442 nan 8.290 nan 0.000 0.527 80 Y N 0.214 120.549 120.300 0.059 0.000 2.445 80 Y HA 0.277 4.827 4.550 0.001 0.000 0.247 80 Y C 2.622 178.542 175.900 0.034 0.000 1.129 80 Y CA 0.854 58.984 58.100 0.051 0.000 1.251 80 Y CB -0.131 38.371 38.460 0.069 0.000 1.176 80 Y HN 0.184 nan 8.280 nan 0.000 0.522 81 T N 1.460 116.102 114.554 0.146 0.000 2.759 81 T HA -0.129 4.221 4.350 0.001 0.000 0.269 81 T C -0.636 174.067 174.700 0.006 0.000 1.042 81 T CA 1.594 63.732 62.100 0.064 0.000 1.140 81 T CB -1.049 67.862 68.868 0.072 0.000 0.864 81 T HN 0.194 nan 8.240 nan 0.000 0.455 82 P HA -0.042 nan 4.420 nan 0.000 0.215 82 P C 1.368 178.679 177.300 0.017 0.000 1.153 82 P CA 1.197 64.293 63.100 -0.007 0.000 0.853 82 P CB 0.007 31.703 31.700 -0.006 0.000 0.788 83 K N -0.803 119.634 120.400 0.062 0.000 2.097 83 K HA -0.057 4.263 4.320 0.001 0.000 0.205 83 K C 1.935 178.574 176.600 0.066 0.000 1.050 83 K CA 1.015 57.348 56.287 0.077 0.000 0.938 83 K CB -0.816 31.762 32.500 0.130 0.000 0.718 83 K HN -0.025 nan 8.250 nan 0.000 0.442 84 V N 1.817 121.768 119.914 0.061 0.000 2.343 84 V HA -0.232 3.888 4.120 0.001 0.000 0.247 84 V C 2.131 178.220 176.094 -0.007 0.000 1.051 84 V CA 1.588 63.907 62.300 0.032 0.000 1.036 84 V CB -0.396 31.420 31.823 -0.012 0.000 0.654 84 V HN 0.278 nan 8.190 nan 0.000 0.451 85 L N -0.349 120.847 121.223 -0.045 0.000 2.093 85 L HA -0.161 4.179 4.340 0.001 0.000 0.208 85 L C 2.350 179.244 176.870 0.041 0.000 1.085 85 L CA 1.421 56.236 54.840 -0.041 0.000 0.755 85 L CB -0.720 41.287 42.059 -0.086 0.000 0.904 85 L HN 0.333 nan 8.230 nan 0.000 0.435 86 D N -0.300 120.117 120.400 0.030 0.000 2.117 86 D HA -0.142 4.499 4.640 0.001 0.000 0.197 86 D C 2.345 178.669 176.300 0.039 0.000 0.987 86 D CA 1.064 55.083 54.000 0.032 0.000 0.829 86 D CB -0.192 40.622 40.800 0.024 0.000 0.961 86 D HN 0.090 nan 8.370 nan 0.000 0.460 87 V N 1.185 121.135 119.914 0.060 0.000 2.261 87 V HA -0.210 3.910 4.120 0.001 0.000 0.246 87 V C 2.686 178.859 176.094 0.130 0.000 1.047 87 V CA 1.136 63.494 62.300 0.097 0.000 1.015 87 V CB -0.513 31.387 31.823 0.128 0.000 0.642 87 V HN 0.199 nan 8.190 nan 0.000 0.446 88 L N -0.097 121.199 121.223 0.121 0.000 2.042 88 L HA -0.246 4.094 4.340 0.001 0.000 0.210 88 L C 2.619 179.587 176.870 0.163 0.000 1.076 88 L CA 2.068 57.000 54.840 0.153 0.000 0.749 88 L CB -0.680 41.474 42.059 0.159 0.000 0.893 88 L HN 0.358 nan 8.230 nan 0.000 0.432 89 K N 0.942 121.423 120.400 0.135 0.000 2.026 89 K HA -0.251 4.070 4.320 0.001 0.000 0.208 89 K C 2.259 178.870 176.600 0.018 0.000 1.048 89 K CA 1.625 57.961 56.287 0.082 0.000 0.929 89 K CB -0.050 32.484 32.500 0.057 0.000 0.713 89 K HN 0.133 nan 8.250 nan 0.000 0.439 90 K N -0.043 120.339 120.400 -0.030 0.000 2.044 90 K HA -0.208 4.112 4.320 0.001 0.000 0.210 90 K C 1.652 178.123 176.600 -0.214 0.000 1.049 90 K CA 1.714 57.914 56.287 -0.145 0.000 0.927 90 K CB -0.207 32.159 32.500 -0.223 0.000 0.713 90 K HN 0.370 nan 8.250 nan 0.000 0.443 91 H N -0.060 119.002 119.070 -0.012 0.000 2.547 91 H HA 0.062 4.618 4.556 0.001 0.000 0.266 91 H C 0.326 175.644 175.328 -0.018 0.000 0.988 91 H CA 0.750 56.777 56.048 -0.035 0.000 1.147 91 H CB 0.191 29.890 29.762 -0.104 0.000 1.365 91 H HN 0.248 nan 8.280 nan 0.000 0.589 92 R N 0.343 120.890 120.500 0.079 0.000 3.422 92 R HA -0.142 4.199 4.340 0.001 0.000 0.267 92 R C -1.366 174.989 176.300 0.091 0.000 1.074 92 R CA 0.165 56.306 56.100 0.068 0.000 0.718 92 R CB -1.782 28.546 30.300 0.047 0.000 1.157 92 R HN -0.015 nan 8.270 nan 0.000 0.440 93 V N 0.749 120.733 119.914 0.117 0.000 2.581 93 V HA 0.383 4.503 4.120 0.001 0.000 0.303 93 V C 0.584 176.815 176.094 0.228 0.000 1.041 93 V CA -0.341 62.031 62.300 0.121 0.000 0.907 93 V CB 2.152 33.972 31.823 -0.006 0.000 0.994 93 V HN 0.228 nan 8.190 nan 0.000 0.442 94 T N 3.879 118.566 114.554 0.222 0.000 2.733 94 T HA 0.507 4.857 4.350 0.001 0.000 0.294 94 T C 0.470 175.369 174.700 0.333 0.000 0.956 94 T CA -0.137 62.159 62.100 0.327 0.000 0.987 94 T CB 0.978 69.962 68.868 0.194 0.000 0.920 94 T HN 0.935 nan 8.240 nan 0.000 0.470 95 G N 1.899 110.967 108.800 0.447 0.000 2.477 95 G HA2 0.544 4.504 3.960 0.001 0.000 0.304 95 G HA3 0.544 4.504 3.960 0.001 0.000 0.304 95 G C -0.584 174.366 174.900 0.083 0.000 1.175 95 G CA -0.540 44.644 45.100 0.139 0.000 0.907 95 G HN 0.562 nan 8.290 nan 0.000 0.509 96 T N 1.088 115.572 114.554 -0.116 0.000 2.833 96 T HA 0.396 4.747 4.350 0.001 0.000 0.297 96 T C -1.120 173.414 174.700 -0.277 0.000 1.015 96 T CA -0.075 61.941 62.100 -0.139 0.000 0.963 96 T CB 0.440 69.194 68.868 -0.192 0.000 0.955 96 T HN 0.259 nan 8.240 nan 0.000 0.449 97 F N 2.920 122.803 119.950 -0.112 0.000 2.361 97 F HA 0.500 5.028 4.527 0.001 0.000 0.364 97 F C -0.071 175.585 175.800 -0.240 0.000 1.120 97 F CA -1.426 56.518 58.000 -0.093 0.000 1.102 97 F CB 0.456 39.373 39.000 -0.140 0.000 1.183 97 F HN 0.482 nan 8.300 nan 0.000 0.476 98 F N 3.877 123.837 119.950 0.016 0.000 2.404 98 F HA 0.433 4.961 4.527 0.001 0.000 0.359 98 F C 0.339 176.116 175.800 -0.039 0.000 1.134 98 F CA -0.842 57.133 58.000 -0.042 0.000 1.160 98 F CB 0.605 39.460 39.000 -0.242 0.000 1.186 98 F HN 0.236 nan 8.300 nan 0.000 0.526 99 V N 0.483 120.507 119.914 0.183 0.000 2.732 99 V HA 0.816 4.936 4.120 0.001 0.000 0.310 99 V C 0.056 176.300 176.094 0.251 0.000 1.053 99 V CA -0.677 61.709 62.300 0.143 0.000 0.957 99 V CB 1.399 33.317 31.823 0.159 0.000 1.018 99 V HN 0.684 nan 8.190 nan 0.000 0.452 100 T N 0.479 115.169 114.554 0.227 0.000 2.897 100 T HA 0.594 4.944 4.350 0.001 0.000 0.278 100 T C 1.283 175.959 174.700 -0.040 0.000 0.981 100 T CA 0.062 62.241 62.100 0.131 0.000 0.973 100 T CB 1.184 70.128 68.868 0.127 0.000 1.092 100 T HN 1.206 nan 8.240 nan 0.000 0.543 101 G N -0.846 107.702 108.800 -0.420 0.000 2.402 101 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 101 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 101 G C 1.438 175.940 174.900 -0.664 0.000 1.162 101 G CA 0.825 45.267 45.100 -1.097 0.000 0.777 101 G HN 1.006 nan 8.290 nan 0.000 0.539 102 H N -0.521 118.277 119.070 -0.454 0.000 2.387 102 H HA -0.091 4.465 4.556 0.001 0.000 0.299 102 H C 2.181 177.479 175.328 -0.050 0.000 1.090 102 H CA 1.417 57.358 56.048 -0.179 0.000 1.332 102 H CB -0.215 29.513 29.762 -0.056 0.000 1.386 102 H HN 0.324 nan 8.280 nan 0.000 0.516 103 F N 1.171 120.989 119.950 -0.220 0.000 2.102 103 F HA -0.167 4.360 4.527 0.001 0.000 0.298 103 F C 2.481 178.165 175.800 -0.195 0.000 1.105 103 F CA 1.363 59.249 58.000 -0.190 0.000 1.239 103 F CB -0.589 38.396 39.000 -0.025 0.000 0.991 103 F HN -0.039 nan 8.300 nan 0.000 0.474 104 V N 0.565 120.456 119.914 -0.038 0.000 2.343 104 V HA -0.309 3.811 4.120 0.001 0.000 0.247 104 V C 2.311 178.299 176.094 -0.177 0.000 1.051 104 V CA 2.185 64.439 62.300 -0.076 0.000 1.036 104 V CB -0.664 31.183 31.823 0.041 0.000 0.654 104 V HN 0.282 nan 8.190 nan 0.000 0.451 105 K N -0.347 119.938 120.400 -0.191 0.000 2.155 105 K HA -0.163 4.157 4.320 0.001 0.000 0.203 105 K C 1.858 178.322 176.600 -0.227 0.000 1.052 105 K CA 1.561 57.760 56.287 -0.147 0.000 0.948 105 K CB -0.155 32.303 32.500 -0.070 0.000 0.728 105 K HN 0.472 nan 8.250 nan 0.000 0.448 106 D N 0.065 120.224 120.400 -0.401 0.000 2.249 106 D HA -0.072 4.568 4.640 0.001 0.000 0.205 106 D C 0.392 176.466 176.300 -0.376 0.000 0.962 106 D CA 0.762 54.528 54.000 -0.390 0.000 0.860 106 D CB 0.491 40.954 40.800 -0.561 0.000 0.955 106 D HN -0.089 nan 8.370 nan 0.000 0.505 107 Q N 0.042 119.534 119.800 -0.513 0.000 2.656 107 Q HA 0.179 4.519 4.340 0.001 0.000 0.389 107 Q C -1.984 173.810 176.000 -0.344 0.000 0.883 107 Q CA -1.391 54.114 55.803 -0.496 0.000 1.056 107 Q CB 1.469 29.677 28.738 -0.882 0.000 1.391 107 Q HN 0.336 nan 8.270 nan 0.000 0.399 108 P HA -0.200 nan 4.420 nan 0.000 0.216 108 P C 0.815 178.045 177.300 -0.117 0.000 1.150 108 P CA 1.347 64.364 63.100 -0.138 0.000 0.837 108 P CB 0.560 32.203 31.700 -0.095 0.000 0.786 109 Q N -0.328 119.399 119.800 -0.122 0.000 2.119 109 Q HA -0.054 4.287 4.340 0.001 0.000 0.201 109 Q C 2.504 178.444 176.000 -0.101 0.000 0.972 109 Q CA 1.096 56.840 55.803 -0.098 0.000 0.847 109 Q CB -0.710 27.974 28.738 -0.089 0.000 0.903 109 Q HN 0.266 nan 8.270 nan 0.000 0.433 110 L N 0.008 121.154 121.223 -0.128 0.000 2.056 110 L HA -0.150 4.190 4.340 0.001 0.000 0.207 110 L C 2.153 178.965 176.870 -0.097 0.000 1.078 110 L CA 0.534 55.308 54.840 -0.111 0.000 0.749 110 L CB -0.380 41.623 42.059 -0.093 0.000 0.901 110 L HN 0.309 nan 8.230 nan 0.000 0.433 111 I N 0.316 120.844 120.570 -0.070 0.000 2.208 111 I HA -0.286 3.885 4.170 0.001 0.000 0.245 111 I C 2.589 178.676 176.117 -0.050 0.000 1.097 111 I CA 1.445 62.728 61.300 -0.029 0.000 1.363 111 I CB -0.847 37.148 38.000 -0.007 0.000 1.051 111 I HN 0.230 nan 8.210 nan 0.000 0.413 112 K N 1.316 121.680 120.400 -0.061 0.000 2.057 112 K HA -0.128 4.192 4.320 0.001 0.000 0.207 112 K C 2.205 178.771 176.600 -0.057 0.000 1.049 112 K CA 1.360 57.613 56.287 -0.057 0.000 0.931 112 K CB -0.248 32.216 32.500 -0.060 0.000 0.714 112 K HN 0.155 nan 8.250 nan 0.000 0.440 113 R N -0.457 120.003 120.500 -0.067 0.000 2.081 113 R HA -0.055 4.286 4.340 0.001 0.000 0.235 113 R C 2.434 178.710 176.300 -0.040 0.000 1.131 113 R CA 1.955 58.020 56.100 -0.058 0.000 0.960 113 R CB -0.310 29.948 30.300 -0.071 0.000 0.856 113 R HN 0.265 nan 8.270 nan 0.000 0.436 114 M N -0.397 119.152 119.600 -0.085 0.000 2.080 114 M HA -0.219 4.261 4.480 0.001 0.000 0.260 114 M C 2.544 178.869 176.300 0.041 0.000 1.068 114 M CA 1.782 57.055 55.300 -0.044 0.000 1.109 114 M CB -0.380 32.084 32.600 -0.227 0.000 1.342 114 M HN 0.122 nan 8.290 nan 0.000 0.405 115 S N 0.252 115.949 115.700 -0.006 0.000 2.345 115 S HA -0.166 4.305 4.470 0.001 0.000 0.220 115 S C 1.468 176.046 174.600 -0.037 0.000 1.031 115 S CA 1.658 59.852 58.200 -0.010 0.000 0.996 115 S CB -0.339 62.848 63.200 -0.021 0.000 0.882 115 S HN 0.379 nan 8.310 nan 0.000 0.445 116 D N 1.065 121.438 120.400 -0.045 0.000 2.218 116 D HA -0.049 4.591 4.640 0.001 0.000 0.204 116 D C 1.376 177.633 176.300 -0.073 0.000 0.976 116 D CA 0.940 54.908 54.000 -0.054 0.000 0.853 116 D CB -0.294 40.477 40.800 -0.048 0.000 0.939 116 D HN 0.623 nan 8.370 nan 0.000 0.481 117 E N -0.745 119.402 120.200 -0.089 0.000 2.403 117 E HA 0.286 4.636 4.350 0.001 0.000 0.188 117 E C 0.958 177.322 176.600 -0.393 0.000 1.056 117 E CA 0.079 56.378 56.400 -0.169 0.000 0.892 117 E CB 0.423 30.080 29.700 -0.072 0.000 1.049 117 E HN 0.239 nan 8.360 nan 0.000 0.465 118 G N 1.495 110.126 108.800 -0.281 0.000 2.157 118 G HA2 -0.230 3.731 3.960 0.001 0.000 0.248 118 G HA3 -0.230 3.731 3.960 0.001 0.000 0.248 118 G C 0.119 174.868 174.900 -0.251 0.000 0.979 118 G CA -0.141 44.802 45.100 -0.262 0.000 0.650 118 G HN 0.346 nan 8.290 nan 0.000 0.529 119 H N -0.449 118.670 119.070 0.081 0.000 2.509 119 H HA 0.606 5.162 4.556 0.001 0.000 0.359 119 H C 0.767 176.175 175.328 0.134 0.000 1.253 119 H CA -0.222 55.920 56.048 0.157 0.000 1.373 119 H CB 0.911 30.841 29.762 0.281 0.000 1.555 119 H HN 0.210 nan 8.280 nan 0.000 0.586 120 I N 1.768 122.519 120.570 0.300 0.000 2.359 120 I HA 0.193 4.363 4.170 0.001 0.000 0.294 120 I C 0.197 176.407 176.117 0.156 0.000 0.987 120 I CA -0.369 61.038 61.300 0.178 0.000 1.225 120 I CB 1.137 39.207 38.000 0.116 0.000 1.366 120 I HN 0.180 nan 8.210 nan 0.000 0.466 121 I N 5.315 125.951 120.570 0.110 0.000 2.312 121 I HA 0.368 4.538 4.170 0.001 0.000 0.290 121 I C 0.752 176.864 176.117 -0.009 0.000 1.008 121 I CA -0.073 61.269 61.300 0.070 0.000 1.226 121 I CB 1.289 39.345 38.000 0.093 0.000 1.371 121 I HN 0.635 nan 8.210 nan 0.000 0.468 122 G N 4.585 113.242 108.800 -0.239 0.000 2.511 122 G HA2 0.226 4.187 3.960 0.001 0.000 0.316 122 G HA3 0.226 4.187 3.960 0.001 0.000 0.316 122 G C -0.698 174.248 174.900 0.077 0.000 1.210 122 G CA -0.511 44.380 45.100 -0.347 0.000 0.969 122 G HN 0.510 nan 8.290 nan 0.000 0.492 123 N N -0.610 118.304 118.700 0.357 0.000 2.425 123 N HA 0.192 4.933 4.740 0.001 0.000 0.268 123 N C -0.719 175.063 175.510 0.454 0.000 0.991 123 N CA -0.396 52.873 53.050 0.364 0.000 0.931 123 N CB 1.400 40.066 38.487 0.298 0.000 1.130 123 N HN 0.503 nan 8.380 nan 0.000 0.493 124 H N 1.915 121.128 119.070 0.238 0.000 2.581 124 H HA 0.198 4.754 4.556 0.001 0.000 0.275 124 H C -0.345 175.063 175.328 0.135 0.000 1.126 124 H CA 0.300 56.461 56.048 0.188 0.000 1.097 124 H CB -0.295 29.605 29.762 0.231 0.000 1.626 124 H HN 0.730 nan 8.280 nan 0.000 0.565 125 S N -1.987 113.797 115.700 0.140 0.000 3.377 125 S HA -0.242 4.229 4.470 0.001 0.000 0.846 125 S C 0.682 175.348 174.600 0.110 0.000 1.142 125 S CA 0.310 58.562 58.200 0.087 0.000 1.051 125 S CB -1.567 61.641 63.200 0.012 0.000 0.704 125 S HN 0.230 nan 8.310 nan 0.000 0.286 126 F N 2.110 122.066 119.950 0.010 0.000 2.075 126 F HA 0.085 4.613 4.527 0.001 0.000 0.297 126 F C 2.254 177.961 175.800 -0.155 0.000 1.113 126 F CA 2.257 60.199 58.000 -0.096 0.000 1.218 126 F CB -0.202 38.665 39.000 -0.221 0.000 0.984 126 F HN 0.850 nan 8.300 nan 0.000 0.472 127 H N -2.195 117.035 119.070 0.266 0.000 2.586 127 H HA 0.133 4.689 4.556 0.001 0.000 0.273 127 H C 0.107 175.533 175.328 0.163 0.000 0.997 127 H CA 0.638 56.802 56.048 0.193 0.000 1.177 127 H CB -0.256 29.639 29.762 0.223 0.000 1.471 127 H HN 0.228 nan 8.280 nan 0.000 0.538 128 H N 0.144 119.249 119.070 0.058 0.000 2.756 128 H HA -0.107 4.449 4.556 0.001 0.000 0.315 128 H C -2.449 172.878 175.328 -0.002 0.000 1.210 128 H CA 0.090 56.106 56.048 -0.053 0.000 1.150 128 H CB -0.496 29.217 29.762 -0.082 0.000 1.463 128 H HN 0.409 nan 8.280 nan 0.000 0.427 129 P HA 0.144 nan 4.420 nan 0.000 0.281 129 P C -0.201 177.057 177.300 -0.071 0.000 1.281 129 P CA -0.370 62.733 63.100 0.005 0.000 0.811 129 P CB 1.019 32.754 31.700 0.058 0.000 1.154 130 D N 0.584 120.967 120.400 -0.029 0.000 2.352 130 D HA 0.078 4.718 4.640 0.001 0.000 0.245 130 D C 1.247 177.553 176.300 0.010 0.000 1.224 130 D CA -0.131 53.857 54.000 -0.021 0.000 0.879 130 D CB 0.116 40.915 40.800 -0.002 0.000 1.057 130 D HN 0.186 nan 8.370 nan 0.000 0.491 131 L N 2.945 124.176 121.223 0.012 0.000 2.353 131 L HA -0.147 4.194 4.340 0.001 0.000 0.220 131 L C 2.403 179.339 176.870 0.110 0.000 1.133 131 L CA 1.322 56.187 54.840 0.042 0.000 0.798 131 L CB -0.546 41.519 42.059 0.009 0.000 0.922 131 L HN 0.497 nan 8.230 nan 0.000 0.445 132 T N -4.809 109.809 114.554 0.106 0.000 3.072 132 T HA -0.094 4.257 4.350 0.001 0.000 0.266 132 T C 1.538 176.295 174.700 0.096 0.000 1.127 132 T CA 1.077 63.265 62.100 0.147 0.000 1.107 132 T CB -0.487 68.430 68.868 0.082 0.000 0.910 132 T HN 0.421 nan 8.240 nan 0.000 0.513 133 T N -1.175 113.419 114.554 0.065 0.000 3.163 133 T HA 0.350 4.701 4.350 0.001 0.000 0.252 133 T C 0.300 175.029 174.700 0.047 0.000 1.056 133 T CA -0.687 61.432 62.100 0.032 0.000 0.947 133 T CB 0.014 68.891 68.868 0.016 0.000 1.016 133 T HN 0.099 nan 8.240 nan 0.000 0.554 134 K N 2.551 123.011 120.400 0.101 0.000 2.259 134 K HA 0.470 4.790 4.320 0.001 0.000 0.249 134 K C 0.231 176.936 176.600 0.174 0.000 0.942 134 K CA -0.469 55.883 56.287 0.108 0.000 0.816 134 K CB 1.832 34.389 32.500 0.095 0.000 1.155 134 K HN 0.402 nan 8.250 nan 0.000 0.428 135 T N -2.102 112.526 114.554 0.124 0.000 2.882 135 T HA 0.301 4.652 4.350 0.001 0.000 0.287 135 T C 1.477 176.285 174.700 0.180 0.000 1.014 135 T CA -0.121 62.069 62.100 0.151 0.000 1.049 135 T CB 1.236 70.150 68.868 0.076 0.000 1.001 135 T HN 0.493 nan 8.240 nan 0.000 0.525 136 A N 0.967 123.914 122.820 0.212 0.000 1.948 136 A HA -0.179 4.142 4.320 0.001 0.000 0.220 136 A C 2.136 179.762 177.584 0.069 0.000 1.177 136 A CA 2.018 54.127 52.037 0.121 0.000 0.636 136 A CB -1.148 17.924 19.000 0.119 0.000 0.815 136 A HN 1.018 nan 8.150 nan 0.000 0.449 137 D N -0.780 119.662 120.400 0.070 0.000 2.104 137 D HA -0.176 4.464 4.640 0.001 0.000 0.194 137 D C 2.168 178.494 176.300 0.045 0.000 0.994 137 D CA 1.723 55.752 54.000 0.049 0.000 0.830 137 D CB -0.153 40.672 40.800 0.042 0.000 0.959 137 D HN 0.662 nan 8.370 nan 0.000 0.452 138 Q N -0.012 119.820 119.800 0.053 0.000 2.079 138 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 138 Q C 2.588 178.619 176.000 0.053 0.000 0.974 138 Q CA 0.789 56.623 55.803 0.052 0.000 0.840 138 Q CB 0.076 28.848 28.738 0.056 0.000 0.898 138 Q HN 0.383 nan 8.270 nan 0.000 0.430 139 I N 0.811 121.408 120.570 0.045 0.000 2.163 139 I HA -0.354 3.816 4.170 0.001 0.000 0.243 139 I C 2.732 178.851 176.117 0.002 0.000 1.085 139 I CA 1.425 62.730 61.300 0.009 0.000 1.347 139 I CB -0.330 37.652 38.000 -0.031 0.000 1.044 139 I HN 0.349 nan 8.210 nan 0.000 0.408 140 Q N 0.719 120.531 119.800 0.021 0.000 2.096 140 Q HA -0.311 4.030 4.340 0.001 0.000 0.204 140 Q C 1.782 177.809 176.000 0.046 0.000 0.982 140 Q CA 2.412 58.238 55.803 0.039 0.000 0.850 140 Q CB -0.073 28.692 28.738 0.044 0.000 0.901 140 Q HN 0.441 nan 8.270 nan 0.000 0.422 141 D N -0.315 120.108 120.400 0.039 0.000 2.149 141 D HA -0.151 4.489 4.640 0.001 0.000 0.201 141 D C 1.727 178.057 176.300 0.050 0.000 0.972 141 D CA 0.880 54.899 54.000 0.031 0.000 0.835 141 D CB 0.081 40.892 40.800 0.019 0.000 0.966 141 D HN 0.212 nan 8.370 nan 0.000 0.476 142 E N -0.070 120.177 120.200 0.079 0.000 2.118 142 E HA -0.133 4.218 4.350 0.001 0.000 0.195 142 E C 2.276 178.949 176.600 0.122 0.000 0.992 142 E CA 0.686 57.167 56.400 0.135 0.000 0.804 142 E CB -0.115 29.656 29.700 0.118 0.000 0.741 142 E HN 0.450 nan 8.360 nan 0.000 0.458 143 L N -0.102 121.149 121.223 0.047 0.000 2.145 143 L HA -0.062 4.278 4.340 0.001 0.000 0.201 143 L C 2.330 179.290 176.870 0.150 0.000 1.075 143 L CA 1.025 55.881 54.840 0.028 0.000 0.773 143 L CB -0.423 41.506 42.059 -0.216 0.000 0.936 143 L HN 0.034 nan 8.230 nan 0.000 0.451 144 D N 0.581 121.064 120.400 0.139 0.000 2.117 144 D HA -0.198 4.442 4.640 0.001 0.000 0.197 144 D C 2.233 178.604 176.300 0.117 0.000 0.987 144 D CA 1.574 55.655 54.000 0.135 0.000 0.829 144 D CB 0.185 41.035 40.800 0.083 0.000 0.961 144 D HN 0.268 nan 8.370 nan 0.000 0.460 145 S N -0.754 114.998 115.700 0.087 0.000 2.419 145 S HA -0.148 4.322 4.470 0.001 0.000 0.235 145 S C 2.149 176.903 174.600 0.257 0.000 1.019 145 S CA 1.018 59.252 58.200 0.057 0.000 0.982 145 S CB -0.621 62.446 63.200 -0.222 0.000 0.789 145 S HN 0.176 nan 8.310 nan 0.000 0.490 146 V N 3.210 123.320 119.914 0.327 0.000 2.307 146 V HA -0.145 3.975 4.120 0.001 0.000 0.245 146 V C 2.455 178.688 176.094 0.233 0.000 1.045 146 V CA 1.905 64.394 62.300 0.314 0.000 1.024 146 V CB -0.896 31.078 31.823 0.252 0.000 0.651 146 V HN 0.498 nan 8.190 nan 0.000 0.449 147 N N 0.204 119.029 118.700 0.209 0.000 2.166 147 N HA -0.195 4.545 4.740 0.001 0.000 0.186 147 N C 1.872 177.489 175.510 0.178 0.000 1.019 147 N CA 1.561 54.721 53.050 0.184 0.000 0.856 147 N CB -0.290 38.293 38.487 0.161 0.000 0.993 147 N HN 0.645 nan 8.380 nan 0.000 0.426 148 E N 1.211 121.498 120.200 0.145 0.000 2.077 148 E HA -0.200 4.150 4.350 0.001 0.000 0.193 148 E C 1.728 178.428 176.600 0.167 0.000 0.989 148 E CA 1.252 57.724 56.400 0.120 0.000 0.800 148 E CB -0.054 29.686 29.700 0.067 0.000 0.746 148 E HN 0.196 nan 8.360 nan 0.000 0.452 149 E N -0.537 119.771 120.200 0.180 0.000 2.112 149 E HA -0.061 4.290 4.350 0.001 0.000 0.190 149 E C 1.959 178.646 176.600 0.145 0.000 0.979 149 E CA 1.077 57.579 56.400 0.171 0.000 0.814 149 E CB -0.157 29.675 29.700 0.220 0.000 0.762 149 E HN 0.202 nan 8.360 nan 0.000 0.460 150 V N 0.432 120.440 119.914 0.156 0.000 2.343 150 V HA -0.245 3.875 4.120 0.001 0.000 0.247 150 V C 2.066 178.230 176.094 0.117 0.000 1.051 150 V CA 2.020 64.393 62.300 0.122 0.000 1.036 150 V CB -0.697 31.207 31.823 0.135 0.000 0.654 150 V HN 0.378 nan 8.190 nan 0.000 0.451 151 Y N 1.152 121.481 120.300 0.049 0.000 2.181 151 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 151 Y C 2.676 178.591 175.900 0.025 0.000 1.146 151 Y CA 2.273 60.393 58.100 0.034 0.000 1.164 151 Y CB -0.192 38.287 38.460 0.032 0.000 0.982 151 Y HN 0.115 nan 8.280 nan 0.000 0.515 152 K N 0.301 120.826 120.400 0.209 0.000 2.074 152 K HA -0.226 4.094 4.320 0.001 0.000 0.209 152 K C 1.871 178.469 176.600 -0.004 0.000 1.048 152 K CA 2.202 58.558 56.287 0.115 0.000 0.926 152 K CB -0.411 32.154 32.500 0.108 0.000 0.713 152 K HN 0.477 nan 8.250 nan 0.000 0.444 153 I N 0.206 120.768 120.570 -0.012 0.000 2.333 153 I HA -0.182 3.988 4.170 0.001 0.000 0.246 153 I C 2.261 178.322 176.117 -0.093 0.000 1.106 153 I CA 1.548 62.821 61.300 -0.044 0.000 1.411 153 I CB -0.133 37.852 38.000 -0.025 0.000 1.082 153 I HN 0.321 nan 8.210 nan 0.000 0.420 154 T N -2.870 111.606 114.554 -0.130 0.000 3.014 154 T HA 0.274 4.625 4.350 0.001 0.000 0.250 154 T C 1.605 176.137 174.700 -0.280 0.000 1.060 154 T CA 0.447 62.451 62.100 -0.159 0.000 1.040 154 T CB 0.593 69.402 68.868 -0.099 0.000 0.971 154 T HN 0.452 nan 8.240 nan 0.000 0.497 155 G N 1.563 110.027 108.800 -0.560 0.000 2.168 155 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 155 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 155 G C -0.082 174.427 174.900 -0.651 0.000 0.997 155 G CA 0.715 45.302 45.100 -0.855 0.000 0.708 155 G HN 0.738 nan 8.290 nan 0.000 0.520 156 K N -1.272 118.885 120.400 -0.404 0.000 2.399 156 K HA 0.766 5.086 4.320 0.001 0.000 0.260 156 K C -0.489 176.190 176.600 0.133 0.000 1.049 156 K CA -0.891 55.365 56.287 -0.051 0.000 0.890 156 K CB 1.883 34.359 32.500 -0.040 0.000 1.430 156 K HN 0.127 nan 8.250 nan 0.000 0.459 157 Q N 1.371 121.252 119.800 0.136 0.000 2.380 157 Q HA 0.138 4.478 4.340 0.001 0.000 0.245 157 Q C -1.635 174.408 176.000 0.072 0.000 0.893 157 Q CA -0.431 55.451 55.803 0.133 0.000 0.922 157 Q CB 1.530 30.365 28.738 0.162 0.000 1.432 157 Q HN 0.557 nan 8.270 nan 0.000 0.434 158 D N 1.623 122.063 120.400 0.066 0.000 2.371 158 D HA 0.124 4.764 4.640 0.001 0.000 0.242 158 D C -0.015 176.273 176.300 -0.020 0.000 1.218 158 D CA -0.018 54.015 54.000 0.055 0.000 0.945 158 D CB 0.725 41.589 40.800 0.107 0.000 1.137 158 D HN 0.496 nan 8.370 nan 0.000 0.464 159 N N 0.208 118.876 118.700 -0.053 0.000 2.374 159 N HA -0.001 4.740 4.740 0.001 0.000 0.241 159 N C -0.323 174.910 175.510 -0.461 0.000 1.262 159 N CA -0.148 52.748 53.050 -0.256 0.000 0.880 159 N CB 0.302 38.615 38.487 -0.290 0.000 1.105 159 N HN 0.167 nan 8.380 nan 0.000 0.438 160 L N 2.925 123.818 121.223 -0.550 0.000 2.325 160 L HA 0.187 4.527 4.340 0.001 0.000 0.284 160 L C -0.590 175.996 176.870 -0.474 0.000 1.089 160 L CA 0.330 54.845 54.840 -0.541 0.000 0.836 160 L CB -0.829 40.691 42.059 -0.897 0.000 1.184 160 L HN 0.315 nan 8.230 nan 0.000 0.444 161 Y N 3.911 124.344 120.300 0.222 0.000 2.409 161 Y HA 0.676 5.226 4.550 0.001 0.000 0.343 161 Y C -0.312 175.880 175.900 0.486 0.000 0.973 161 Y CA -1.110 57.176 58.100 0.311 0.000 1.064 161 Y CB 2.022 40.630 38.460 0.246 0.000 1.207 161 Y HN 0.372 nan 8.280 nan 0.000 0.452 162 L N 3.816 125.318 121.223 0.465 0.000 2.385 162 L HA 0.694 5.034 4.340 0.001 0.000 0.273 162 L C -1.048 175.738 176.870 -0.139 0.000 0.990 162 L CA -0.827 54.129 54.840 0.193 0.000 0.821 162 L CB 1.769 43.789 42.059 -0.065 0.000 1.279 162 L HN 0.716 nan 8.230 nan 0.000 0.412 163 R N 5.606 125.987 120.500 -0.199 0.000 2.388 163 R HA 0.583 4.923 4.340 0.001 0.000 0.314 163 R C -2.597 173.695 176.300 -0.013 0.000 0.959 163 R CA -1.882 53.947 56.100 -0.451 0.000 0.851 163 R CB 1.509 31.188 30.300 -1.035 0.000 1.168 163 R HN 0.437 nan 8.270 nan 0.000 0.472 164 P HA 0.033 nan 4.420 nan 0.000 0.262 164 P C -2.512 174.820 177.300 0.054 0.000 1.182 164 P CA -0.805 62.319 63.100 0.040 0.000 0.761 164 P CB 0.294 32.085 31.700 0.152 0.000 0.795 165 P HA 0.079 nan 4.420 nan 0.000 0.268 165 P C 0.383 177.496 177.300 -0.312 0.000 1.204 165 P CA 0.297 62.967 63.100 -0.716 0.000 0.768 165 P CB 0.327 31.386 31.700 -1.067 0.000 0.842 166 R N 2.493 122.906 120.500 -0.145 0.000 3.977 166 R HA -0.216 4.124 4.340 0.001 0.000 0.428 166 R C 1.160 177.574 176.300 0.190 0.000 1.079 166 R CA 0.998 57.129 56.100 0.050 0.000 1.269 166 R CB -2.604 27.695 30.300 -0.001 0.000 1.856 166 R HN 0.953 nan 8.270 nan 0.000 0.551 167 G N -0.340 108.649 108.800 0.315 0.000 2.166 167 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 167 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 167 G C 0.161 175.382 174.900 0.535 0.000 0.986 167 G CA 0.424 45.873 45.100 0.581 0.000 0.683 167 G HN 0.253 nan 8.290 nan 0.000 0.527 168 V N 1.207 121.323 119.914 0.336 0.000 2.407 168 V HA 0.788 4.908 4.120 0.001 0.000 0.278 168 V C 0.346 176.642 176.094 0.337 0.000 1.037 168 V CA 0.120 62.568 62.300 0.245 0.000 0.900 168 V CB 0.671 32.545 31.823 0.086 0.000 0.983 168 V HN 0.682 nan 8.190 nan 0.000 0.459 169 F N 2.109 122.132 119.950 0.122 0.000 2.950 169 F HA 0.978 5.506 4.527 0.001 0.000 0.327 169 F C -0.217 175.632 175.800 0.082 0.000 1.197 169 F CA -0.827 57.238 58.000 0.108 0.000 0.954 169 F CB 1.514 40.628 39.000 0.190 0.000 1.442 169 F HN 0.503 nan 8.300 nan 0.000 0.509 170 S N -1.644 114.126 115.700 0.117 0.000 2.636 170 S HA 0.282 4.752 4.470 0.001 0.000 0.268 170 S C 0.025 174.715 174.600 0.149 0.000 1.159 170 S CA -0.197 58.012 58.200 0.015 0.000 0.815 170 S CB 1.486 64.726 63.200 0.066 0.000 1.130 170 S HN 0.961 nan 8.310 nan 0.000 0.471 171 E N -0.253 120.009 120.200 0.104 0.000 2.106 171 E HA -0.139 4.211 4.350 0.001 0.000 0.192 171 E C 1.682 178.245 176.600 -0.061 0.000 0.984 171 E CA 1.433 57.858 56.400 0.042 0.000 0.806 171 E CB -0.320 29.466 29.700 0.143 0.000 0.750 171 E HN 0.652 nan 8.360 nan 0.000 0.458 172 Y N 0.515 120.784 120.300 -0.052 0.000 2.097 172 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 172 Y C 1.964 177.822 175.900 -0.069 0.000 1.152 172 Y CA 1.685 59.757 58.100 -0.048 0.000 1.136 172 Y CB -0.624 37.827 38.460 -0.015 0.000 0.975 172 Y HN -0.100 nan 8.280 nan 0.000 0.498 173 V N 0.956 120.689 119.914 -0.302 0.000 2.332 173 V HA -0.332 3.788 4.120 0.001 0.000 0.248 173 V C 2.598 178.519 176.094 -0.289 0.000 1.055 173 V CA 2.131 64.217 62.300 -0.357 0.000 1.038 173 V CB -0.826 30.972 31.823 -0.041 0.000 0.651 173 V HN 0.504 nan 8.190 nan 0.000 0.450 174 L N -0.426 120.647 121.223 -0.249 0.000 2.017 174 L HA -0.215 4.125 4.340 0.001 0.000 0.208 174 L C 2.616 179.199 176.870 -0.478 0.000 1.073 174 L CA 1.924 56.547 54.840 -0.361 0.000 0.745 174 L CB -0.605 41.162 42.059 -0.486 0.000 0.894 174 L HN 0.298 nan 8.230 nan 0.000 0.432 175 K N 0.064 120.088 120.400 -0.627 0.000 2.026 175 K HA -0.254 4.066 4.320 0.001 0.000 0.208 175 K C 2.117 178.634 176.600 -0.139 0.000 1.048 175 K CA 1.711 57.821 56.287 -0.295 0.000 0.929 175 K CB 0.070 32.496 32.500 -0.123 0.000 0.713 175 K HN 0.049 nan 8.250 nan 0.000 0.439 176 E N 0.187 120.232 120.200 -0.259 0.000 2.072 176 E HA -0.133 4.218 4.350 0.001 0.000 0.191 176 E C 1.761 178.286 176.600 -0.125 0.000 0.985 176 E CA 2.158 58.425 56.400 -0.221 0.000 0.801 176 E CB -0.316 29.104 29.700 -0.466 0.000 0.750 176 E HN 0.478 nan 8.360 nan 0.000 0.452 177 T N -1.618 112.849 114.554 -0.145 0.000 2.904 177 T HA -0.082 4.269 4.350 0.001 0.000 0.267 177 T C 1.933 176.682 174.700 0.083 0.000 1.059 177 T CA 1.297 63.372 62.100 -0.041 0.000 1.137 177 T CB -0.217 68.580 68.868 -0.118 0.000 0.879 177 T HN 0.137 nan 8.240 nan 0.000 0.467 178 K N 1.030 121.451 120.400 0.035 0.000 2.057 178 K HA -0.015 4.306 4.320 0.001 0.000 0.206 178 K C 2.693 179.340 176.600 0.079 0.000 1.050 178 K CA 0.765 57.104 56.287 0.086 0.000 0.935 178 K CB -0.188 32.392 32.500 0.133 0.000 0.715 178 K HN 0.278 nan 8.250 nan 0.000 0.439 179 R N 0.533 121.070 120.500 0.061 0.000 2.152 179 R HA -0.024 4.317 4.340 0.001 0.000 0.232 179 R C 1.832 178.164 176.300 0.054 0.000 1.117 179 R CA 0.864 56.996 56.100 0.054 0.000 0.981 179 R CB -0.020 30.306 30.300 0.042 0.000 0.870 179 R HN 0.259 nan 8.270 nan 0.000 0.451 180 L N -0.871 120.403 121.223 0.086 0.000 2.591 180 L HA 0.171 4.511 4.340 0.001 0.000 0.228 180 L C 1.100 178.017 176.870 0.079 0.000 1.133 180 L CA 0.617 55.532 54.840 0.126 0.000 0.880 180 L CB 0.428 42.622 42.059 0.224 0.000 1.033 180 L HN 0.567 nan 8.230 nan 0.000 0.450 181 G N -1.311 107.508 108.800 0.032 0.000 2.176 181 G HA2 -0.288 3.672 3.960 0.001 0.000 0.232 181 G HA3 -0.288 3.672 3.960 0.001 0.000 0.232 181 G C -0.090 174.684 174.900 -0.210 0.000 0.986 181 G CA -0.518 44.518 45.100 -0.106 0.000 0.643 181 G HN 0.220 nan 8.290 nan 0.000 0.522 182 Y N 0.196 120.475 120.300 -0.037 0.000 2.310 182 Y HA 0.625 5.176 4.550 0.001 0.000 0.326 182 Y C 0.651 176.531 175.900 -0.033 0.000 1.151 182 Y CA -0.580 57.493 58.100 -0.045 0.000 1.195 182 Y CB 1.410 39.851 38.460 -0.032 0.000 1.210 182 Y HN 0.135 nan 8.280 nan 0.000 0.483 183 Q N 1.701 121.578 119.800 0.128 0.000 2.340 183 Q HA 0.308 4.648 4.340 0.001 0.000 0.259 183 Q C -0.988 175.049 176.000 0.060 0.000 0.964 183 Q CA -0.374 55.510 55.803 0.135 0.000 0.900 183 Q CB 0.902 29.802 28.738 0.268 0.000 1.228 183 Q HN 0.660 nan 8.270 nan 0.000 0.449 184 T N 3.980 118.436 114.554 -0.164 0.000 2.749 184 T HA 0.408 4.758 4.350 0.001 0.000 0.295 184 T C -0.646 173.537 174.700 -0.862 0.000 0.936 184 T CA -0.390 61.428 62.100 -0.470 0.000 1.060 184 T CB 0.496 69.008 68.868 -0.593 0.000 0.904 184 T HN 0.403 nan 8.240 nan 0.000 0.500 185 V N 5.577 124.973 119.914 -0.865 0.000 2.357 185 V HA 0.481 4.601 4.120 0.001 0.000 0.284 185 V C -0.337 175.154 176.094 -1.004 0.000 1.018 185 V CA -0.729 60.966 62.300 -1.008 0.000 0.841 185 V CB 0.438 31.947 31.823 -0.523 0.000 0.991 185 V HN 0.696 nan 8.190 nan 0.000 0.437 186 F N 3.077 122.586 119.950 -0.735 0.000 2.484 186 F HA 0.811 5.338 4.527 0.001 0.000 0.260 186 F C 0.292 175.939 175.800 -0.256 0.000 0.995 186 F CA -0.616 56.899 58.000 -0.807 0.000 1.075 186 F CB 0.532 38.332 39.000 -2.001 0.000 2.044 186 F HN 0.623 nan 8.300 nan 0.000 0.607 187 W N -2.114 119.113 121.300 -0.122 0.000 2.959 187 W HA 0.516 5.177 4.660 0.000 0.000 0.358 187 W C -0.609 176.033 176.519 0.205 0.000 1.228 187 W CA -0.472 56.925 57.345 0.086 0.000 1.183 187 W CB 0.830 30.348 29.460 0.098 0.000 1.467 187 W HN 0.295 nan 8.180 nan 0.000 0.578 188 S N -0.680 115.200 115.700 0.300 0.000 2.787 188 S HA 0.474 4.944 4.470 0.001 0.000 0.255 188 S C -0.859 173.894 174.600 0.254 0.000 1.051 188 S CA -0.127 58.031 58.200 -0.071 0.000 1.124 188 S CB 0.340 63.664 63.200 0.206 0.000 1.104 188 S HN 0.479 nan 8.310 nan 0.000 0.623 189 V N 1.558 121.745 119.914 0.455 0.000 2.668 189 V HA 0.896 5.016 4.120 0.001 0.000 0.304 189 V C -0.476 175.790 176.094 0.286 0.000 1.071 189 V CA 0.015 62.471 62.300 0.259 0.000 0.894 189 V CB 1.122 32.652 31.823 -0.488 0.000 1.008 189 V HN 0.691 nan 8.190 nan 0.000 0.425 190 A N 4.690 127.709 122.820 0.330 0.000 2.599 190 A HA 1.005 5.326 4.320 0.001 0.000 0.294 190 A C -1.495 176.185 177.584 0.161 0.000 1.055 190 A CA -0.526 51.566 52.037 0.092 0.000 0.683 190 A CB 1.745 20.767 19.000 0.038 0.000 1.278 190 A HN 1.534 nan 8.150 nan 0.000 0.412 191 F N -1.288 118.662 119.950 -0.001 0.000 2.789 191 F HA 0.705 5.233 4.527 0.001 0.000 0.319 191 F C -0.709 175.160 175.800 0.114 0.000 1.168 191 F CA -1.349 56.584 58.000 -0.110 0.000 0.934 191 F CB 1.005 39.668 39.000 -0.563 0.000 1.375 191 F HN 0.283 nan 8.300 nan 0.000 0.480 192 V N 2.198 122.249 119.914 0.228 0.000 2.341 192 V HA 0.176 4.296 4.120 0.001 0.000 0.248 192 V C -0.498 175.552 176.094 -0.074 0.000 1.107 192 V CA 0.092 62.327 62.300 -0.110 0.000 1.069 192 V CB -0.723 30.948 31.823 -0.255 0.000 1.177 192 V HN 0.763 nan 8.190 nan 0.000 0.492 193 D N 3.387 123.715 120.400 -0.119 0.000 2.720 193 D HA 0.035 4.675 4.640 0.001 0.000 0.285 193 D C 0.493 176.809 176.300 0.027 0.000 1.359 193 D CA -0.423 53.604 54.000 0.044 0.000 0.818 193 D CB 0.036 40.904 40.800 0.114 0.000 1.108 193 D HN 0.678 nan 8.370 nan 0.000 0.474 194 W N -0.237 120.990 121.300 -0.122 0.000 2.324 194 W HA 0.383 5.044 4.660 0.001 0.000 0.316 194 W C -0.465 176.014 176.519 -0.068 0.000 0.927 194 W CA -0.636 56.573 57.345 -0.226 0.000 1.438 194 W CB 0.007 29.093 29.460 -0.624 0.000 1.085 194 W HN -0.230 nan 8.180 nan 0.000 0.532 195 K N 2.228 122.371 120.400 -0.428 0.000 2.263 195 K HA 0.151 4.471 4.320 0.001 0.000 0.282 195 K C 1.158 177.706 176.600 -0.086 0.000 1.089 195 K CA -0.453 55.653 56.287 -0.301 0.000 0.907 195 K CB 1.720 33.901 32.500 -0.533 0.000 1.148 195 K HN -0.159 nan 8.250 nan 0.000 0.470 196 I N 2.266 122.863 120.570 0.045 0.000 2.546 196 I HA -0.243 3.928 4.170 0.001 0.000 0.255 196 I C 1.705 177.839 176.117 0.027 0.000 1.163 196 I CA 1.520 62.866 61.300 0.077 0.000 1.457 196 I CB -0.923 37.156 38.000 0.132 0.000 1.092 196 I HN 0.678 nan 8.210 nan 0.000 0.434 197 N N 0.549 119.247 118.700 -0.003 0.000 2.515 197 N HA -0.134 4.606 4.740 0.001 0.000 0.185 197 N C 0.658 176.143 175.510 -0.042 0.000 1.109 197 N CA 0.298 53.339 53.050 -0.015 0.000 0.903 197 N CB -0.033 38.446 38.487 -0.015 0.000 0.969 197 N HN 0.157 nan 8.380 nan 0.000 0.450 198 N N 0.754 119.410 118.700 -0.075 0.000 2.697 198 N HA 0.056 4.796 4.740 0.001 0.000 0.253 198 N C -1.757 173.677 175.510 -0.127 0.000 1.604 198 N CA -0.412 52.575 53.050 -0.104 0.000 0.772 198 N CB 0.726 39.128 38.487 -0.141 0.000 1.267 198 N HN 0.148 nan 8.380 nan 0.000 0.510 199 Q N 1.632 121.391 119.800 -0.069 0.000 2.402 199 Q HA 0.159 4.499 4.340 0.001 0.000 0.238 199 Q C 0.685 176.650 176.000 -0.059 0.000 1.126 199 Q CA 0.006 55.779 55.803 -0.050 0.000 0.904 199 Q CB 0.915 29.661 28.738 0.014 0.000 1.357 199 Q HN 0.326 nan 8.270 nan 0.000 0.491 200 K N 1.436 121.764 120.400 -0.120 0.000 2.360 200 K HA -0.040 4.280 4.320 0.001 0.000 0.201 200 K C 0.806 177.410 176.600 0.008 0.000 1.046 200 K CA 0.556 56.773 56.287 -0.117 0.000 0.945 200 K CB 0.017 32.303 32.500 -0.357 0.000 0.750 200 K HN 0.841 nan 8.250 nan 0.000 0.464 201 G N 0.827 109.655 108.800 0.048 0.000 2.592 201 G HA2 -0.233 3.727 3.960 0.001 0.000 0.684 201 G HA3 -0.233 3.727 3.960 0.001 0.000 0.684 201 G C 0.064 175.033 174.900 0.115 0.000 1.291 201 G CA -0.164 44.976 45.100 0.066 0.000 0.891 201 G HN 0.034 nan 8.290 nan 0.000 0.544 202 K N 0.249 120.695 120.400 0.076 0.000 2.001 202 K HA -0.157 4.163 4.320 0.001 0.000 0.214 202 K C 2.544 179.215 176.600 0.118 0.000 1.050 202 K CA 2.082 58.418 56.287 0.081 0.000 0.934 202 K CB -0.324 32.192 32.500 0.027 0.000 0.718 202 K HN 0.506 nan 8.250 nan 0.000 0.443 203 K N -0.308 120.146 120.400 0.090 0.000 2.044 203 K HA -0.255 4.065 4.320 0.001 0.000 0.210 203 K C 2.222 178.894 176.600 0.120 0.000 1.049 203 K CA 1.907 58.254 56.287 0.099 0.000 0.927 203 K CB -0.421 32.116 32.500 0.062 0.000 0.713 203 K HN 0.203 nan 8.250 nan 0.000 0.443 204 Y N 0.772 121.094 120.300 0.036 0.000 2.069 204 Y HA -0.339 4.211 4.550 0.001 0.000 0.278 204 Y C 2.095 177.986 175.900 -0.014 0.000 1.175 204 Y CA 2.185 60.295 58.100 0.018 0.000 1.134 204 Y CB -0.635 37.863 38.460 0.063 0.000 0.965 204 Y HN 0.219 nan 8.280 nan 0.000 0.498 205 A N -0.885 121.985 122.820 0.082 0.000 1.873 205 A HA -0.225 4.095 4.320 0.001 0.000 0.215 205 A C 2.174 179.631 177.584 -0.211 0.000 1.186 205 A CA 1.568 53.546 52.037 -0.099 0.000 0.616 205 A CB -1.649 17.537 19.000 0.311 0.000 0.823 205 A HN 0.730 nan 8.150 nan 0.000 0.442 206 Y N 1.340 121.573 120.300 -0.111 0.000 2.097 206 Y HA -0.283 4.268 4.550 0.000 0.000 0.282 206 Y C 1.899 177.711 175.900 -0.146 0.000 1.152 206 Y CA 2.290 60.341 58.100 -0.082 0.000 1.136 206 Y CB -0.285 38.154 38.460 -0.035 0.000 0.975 206 Y HN 0.350 nan 8.280 nan 0.000 0.498 207 D N -0.865 119.449 120.400 -0.143 0.000 2.123 207 D HA -0.201 4.439 4.640 0.001 0.000 0.196 207 D C 2.131 178.177 176.300 -0.423 0.000 0.992 207 D CA 1.701 55.531 54.000 -0.283 0.000 0.833 207 D CB -0.531 40.129 40.800 -0.234 0.000 0.954 207 D HN 0.530 nan 8.370 nan 0.000 0.455 208 H N -0.169 118.565 119.070 -0.559 0.000 2.387 208 H HA 0.033 4.589 4.556 0.001 0.000 0.299 208 H C 2.243 177.312 175.328 -0.431 0.000 1.090 208 H CA 0.819 56.500 56.048 -0.611 0.000 1.332 208 H CB -0.088 28.983 29.762 -1.152 0.000 1.386 208 H HN 0.220 nan 8.280 nan 0.000 0.516 209 M N -0.406 119.017 119.600 -0.294 0.000 2.229 209 M HA -0.129 4.351 4.480 0.001 0.000 0.264 209 M C 1.986 178.267 176.300 -0.031 0.000 1.063 209 M CA 0.934 56.221 55.300 -0.022 0.000 1.114 209 M CB 0.103 32.755 32.600 0.087 0.000 1.387 209 M HN 0.133 nan 8.290 nan 0.000 0.420 210 I N 0.186 120.611 120.570 -0.242 0.000 2.333 210 I HA -0.162 4.009 4.170 0.001 0.000 0.246 210 I C 2.134 178.268 176.117 0.029 0.000 1.106 210 I CA 1.441 62.623 61.300 -0.196 0.000 1.411 210 I CB -1.008 36.760 38.000 -0.386 0.000 1.082 210 I HN 0.259 nan 8.210 nan 0.000 0.420 211 K N 0.551 120.944 120.400 -0.011 0.000 2.057 211 K HA -0.119 4.201 4.320 0.001 0.000 0.206 211 K C 1.884 178.539 176.600 0.091 0.000 1.050 211 K CA 1.061 57.382 56.287 0.057 0.000 0.935 211 K CB -0.035 32.418 32.500 -0.078 0.000 0.715 211 K HN 0.383 nan 8.250 nan 0.000 0.439 212 Q N 0.184 120.042 119.800 0.096 0.000 2.444 212 Q HA 0.139 4.479 4.340 0.001 0.000 0.206 212 Q C -0.058 176.125 176.000 0.305 0.000 0.948 212 Q CA -0.317 55.584 55.803 0.165 0.000 0.946 212 Q CB 0.492 29.303 28.738 0.122 0.000 1.027 212 Q HN 0.192 nan 8.270 nan 0.000 0.513 213 A N 2.678 125.671 122.820 0.287 0.000 2.540 213 A HA 0.103 4.423 4.320 0.001 0.000 0.239 213 A C -0.117 177.699 177.584 0.387 0.000 1.061 213 A CA 0.262 52.409 52.037 0.183 0.000 0.758 213 A CB -0.113 18.815 19.000 -0.119 0.000 0.991 213 A HN 0.407 nan 8.150 nan 0.000 0.502 214 H N -0.442 118.769 119.070 0.234 0.000 3.042 214 H HA 0.484 5.040 4.556 0.001 0.000 0.346 214 H C -3.436 172.079 175.328 0.310 0.000 1.294 214 H CA -2.276 53.952 56.048 0.301 0.000 1.141 214 H CB 0.531 30.422 29.762 0.215 0.000 1.872 214 H HN 0.288 nan 8.280 nan 0.000 0.541 215 P HA 0.108 nan 4.420 nan 0.000 0.264 215 P C 0.985 178.408 177.300 0.204 0.000 1.193 215 P CA 2.470 65.699 63.100 0.215 0.000 0.763 215 P CB 0.331 32.103 31.700 0.121 0.000 0.810 216 G N 2.266 111.147 108.800 0.135 0.000 2.162 216 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 216 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 216 G C 0.465 175.522 174.900 0.263 0.000 0.976 216 G CA -0.034 45.208 45.100 0.237 0.000 0.655 216 G HN 0.835 nan 8.290 nan 0.000 0.533 217 A N -0.124 122.707 122.820 0.018 0.000 2.511 217 A HA 0.592 4.912 4.320 0.001 0.000 0.242 217 A C 0.504 178.272 177.584 0.308 0.000 1.069 217 A CA 0.405 52.403 52.037 -0.065 0.000 0.763 217 A CB 0.228 18.909 19.000 -0.532 0.000 1.001 217 A HN 0.828 nan 8.150 nan 0.000 0.498 218 I N 3.263 124.043 120.570 0.350 0.000 2.371 218 I HA 0.189 4.360 4.170 0.001 0.000 0.282 218 I C -0.983 175.375 176.117 0.401 0.000 1.031 218 I CA -0.402 61.125 61.300 0.378 0.000 1.180 218 I CB 0.564 38.724 38.000 0.267 0.000 1.336 218 I HN 0.568 nan 8.210 nan 0.000 0.467 219 Y N 6.107 126.448 120.300 0.069 0.000 2.346 219 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 219 Y C 0.123 175.939 175.900 -0.140 0.000 1.178 219 Y CA -0.482 57.619 58.100 0.001 0.000 1.331 219 Y CB 0.889 39.308 38.460 -0.069 0.000 1.253 219 Y HN 0.407 nan 8.280 nan 0.000 0.529 220 L N 5.726 126.873 121.223 -0.127 0.000 2.345 220 L HA 0.569 4.909 4.340 0.001 0.000 0.274 220 L C -1.691 174.853 176.870 -0.543 0.000 0.999 220 L CA -0.298 54.280 54.840 -0.436 0.000 0.849 220 L CB 0.348 41.950 42.059 -0.762 0.000 1.220 220 L HN 0.554 nan 8.230 nan 0.000 0.422 221 L N 3.378 124.227 121.223 -0.623 0.000 2.323 221 L HA 0.593 4.934 4.340 0.001 0.000 0.265 221 L C -0.903 175.706 176.870 -0.436 0.000 1.012 221 L CA -0.908 53.640 54.840 -0.487 0.000 0.820 221 L CB 2.173 44.039 42.059 -0.321 0.000 1.334 221 L HN 0.576 nan 8.230 nan 0.000 0.427 222 H N -1.388 117.666 119.070 -0.026 0.000 2.676 222 H HA 0.453 5.010 4.556 0.001 0.000 0.352 222 H C 0.004 175.421 175.328 0.149 0.000 1.193 222 H CA -0.364 55.714 56.048 0.051 0.000 1.243 222 H CB 1.821 31.601 29.762 0.030 0.000 1.751 222 H HN 0.612 nan 8.280 nan 0.000 0.567 223 T N -1.758 112.940 114.554 0.241 0.000 3.288 223 T HA 0.118 4.468 4.350 0.001 0.000 0.293 223 T C 0.854 175.705 174.700 0.252 0.000 1.008 223 T CA 0.230 62.461 62.100 0.218 0.000 0.929 223 T CB -0.637 68.326 68.868 0.159 0.000 1.152 223 T HN 0.384 nan 8.240 nan 0.000 0.517 224 V N -2.701 117.339 119.914 0.209 0.000 3.565 224 V HA 0.436 4.557 4.120 0.001 0.000 0.260 224 V C 0.924 177.221 176.094 0.338 0.000 1.231 224 V CA -0.226 62.221 62.300 0.245 0.000 1.100 224 V CB -0.020 31.818 31.823 0.024 0.000 0.807 224 V HN 0.348 nan 8.190 nan 0.000 0.454 225 S N 1.068 116.883 115.700 0.192 0.000 2.586 225 S HA 0.436 4.906 4.470 0.001 0.000 0.274 225 S C 0.236 174.741 174.600 -0.159 0.000 1.281 225 S CA -0.630 57.628 58.200 0.097 0.000 1.035 225 S CB 0.832 64.084 63.200 0.087 0.000 0.962 225 S HN 0.661 nan 8.310 nan 0.000 0.512 226 R N 2.026 122.464 120.500 -0.102 0.000 2.583 226 R HA -0.063 4.278 4.340 0.001 0.000 0.274 226 R C -0.314 175.823 176.300 -0.271 0.000 0.998 226 R CA 0.782 56.731 56.100 -0.251 0.000 1.081 226 R CB -0.133 30.167 30.300 -0.001 0.000 0.940 226 R HN 0.753 nan 8.270 nan 0.000 0.413 227 D N 1.066 121.238 120.400 -0.379 0.000 3.039 227 D HA -0.272 4.369 4.640 0.001 0.000 0.222 227 D C 0.919 177.154 176.300 -0.108 0.000 1.179 227 D CA 1.524 55.418 54.000 -0.176 0.000 0.880 227 D CB -1.038 39.734 40.800 -0.046 0.000 1.115 227 D HN 0.874 nan 8.370 nan 0.000 0.416 228 N N 0.040 118.635 118.700 -0.176 0.000 2.223 228 N HA -0.146 4.594 4.740 0.001 0.000 0.185 228 N C 1.769 177.321 175.510 0.070 0.000 1.016 228 N CA 1.433 54.492 53.050 0.015 0.000 0.863 228 N CB -0.202 38.318 38.487 0.054 0.000 0.983 228 N HN 0.320 nan 8.380 nan 0.000 0.429 229 A N 1.077 123.910 122.820 0.021 0.000 1.929 229 A HA -0.078 4.242 4.320 0.001 0.000 0.216 229 A C 2.068 179.703 177.584 0.084 0.000 1.176 229 A CA 1.225 53.310 52.037 0.082 0.000 0.628 229 A CB -0.390 18.663 19.000 0.089 0.000 0.816 229 A HN 0.297 nan 8.150 nan 0.000 0.444 230 E N 0.255 120.488 120.200 0.055 0.000 2.072 230 E HA -0.006 4.344 4.350 0.001 0.000 0.191 230 E C 2.230 178.881 176.600 0.085 0.000 0.985 230 E CA 1.313 57.748 56.400 0.059 0.000 0.801 230 E CB -0.504 29.214 29.700 0.030 0.000 0.750 230 E HN 0.555 nan 8.360 nan 0.000 0.452 231 A N 0.708 123.592 122.820 0.107 0.000 1.908 231 A HA -0.172 4.148 4.320 0.001 0.000 0.218 231 A C 2.162 179.872 177.584 0.210 0.000 1.181 231 A CA 1.403 53.550 52.037 0.183 0.000 0.627 231 A CB -0.691 18.430 19.000 0.202 0.000 0.818 231 A HN 0.275 nan 8.150 nan 0.000 0.445 232 L N 0.186 121.509 121.223 0.166 0.000 2.017 232 L HA -0.159 4.182 4.340 0.001 0.000 0.208 232 L C 2.019 178.922 176.870 0.055 0.000 1.073 232 L CA 2.684 57.601 54.840 0.127 0.000 0.745 232 L CB -0.693 41.459 42.059 0.155 0.000 0.894 232 L HN 0.465 nan 8.230 nan 0.000 0.432 233 D N -0.396 120.061 120.400 0.096 0.000 2.103 233 D HA -0.238 4.403 4.640 0.001 0.000 0.190 233 D C 1.711 178.059 176.300 0.081 0.000 0.997 233 D CA 1.766 55.844 54.000 0.130 0.000 0.833 233 D CB -0.087 40.811 40.800 0.164 0.000 0.961 233 D HN 0.408 nan 8.370 nan 0.000 0.447 234 D N -0.137 120.336 120.400 0.123 0.000 2.117 234 D HA -0.087 4.553 4.640 0.001 0.000 0.197 234 D C 1.950 178.410 176.300 0.267 0.000 0.987 234 D CA 1.411 55.508 54.000 0.160 0.000 0.829 234 D CB -0.488 40.353 40.800 0.067 0.000 0.961 234 D HN 0.307 nan 8.370 nan 0.000 0.460 235 A N 0.656 123.631 122.820 0.259 0.000 1.902 235 A HA -0.125 4.196 4.320 0.001 0.000 0.217 235 A C 2.368 179.935 177.584 -0.029 0.000 1.181 235 A CA 0.871 52.958 52.037 0.083 0.000 0.623 235 A CB -0.656 18.349 19.000 0.008 0.000 0.818 235 A HN 0.194 nan 8.150 nan 0.000 0.443 236 I N -0.524 119.916 120.570 -0.218 0.000 2.252 236 I HA -0.200 3.970 4.170 0.001 0.000 0.245 236 I C 2.565 178.495 176.117 -0.313 0.000 1.102 236 I CA 1.633 62.636 61.300 -0.495 0.000 1.385 236 I CB -0.661 36.725 38.000 -1.025 0.000 1.064 236 I HN 0.247 nan 8.210 nan 0.000 0.414 237 T N 0.285 114.679 114.554 -0.268 0.000 2.652 237 T HA -0.185 4.166 4.350 0.001 0.000 0.267 237 T C 1.473 176.211 174.700 0.063 0.000 1.039 237 T CA 1.733 63.822 62.100 -0.018 0.000 1.153 237 T CB -0.304 68.627 68.868 0.105 0.000 0.863 237 T HN 0.305 nan 8.240 nan 0.000 0.428 238 D N 0.854 121.312 120.400 0.097 0.000 2.183 238 D HA 0.072 4.712 4.640 0.001 0.000 0.203 238 D C 2.116 178.480 176.300 0.107 0.000 0.969 238 D CA 0.487 54.559 54.000 0.121 0.000 0.842 238 D CB -0.351 40.563 40.800 0.189 0.000 0.957 238 D HN 0.299 nan 8.370 nan 0.000 0.484 239 L N 0.474 121.763 121.223 0.110 0.000 2.093 239 L HA -0.096 4.244 4.340 0.001 0.000 0.208 239 L C 2.341 179.355 176.870 0.240 0.000 1.085 239 L CA 0.987 55.913 54.840 0.144 0.000 0.755 239 L CB -0.125 41.989 42.059 0.092 0.000 0.904 239 L HN -0.066 nan 8.230 nan 0.000 0.435 240 K N 0.213 120.765 120.400 0.252 0.000 2.057 240 K HA -0.198 4.122 4.320 0.001 0.000 0.207 240 K C 2.147 178.822 176.600 0.125 0.000 1.049 240 K CA 1.326 57.743 56.287 0.217 0.000 0.931 240 K CB -0.041 32.572 32.500 0.189 0.000 0.714 240 K HN 0.132 nan 8.250 nan 0.000 0.440 241 K N 0.936 121.400 120.400 0.106 0.000 2.211 241 K HA -0.169 4.151 4.320 0.001 0.000 0.204 241 K C 1.871 178.503 176.600 0.053 0.000 1.047 241 K CA 1.283 57.613 56.287 0.072 0.000 0.935 241 K CB 0.089 32.632 32.500 0.071 0.000 0.728 241 K HN 0.175 nan 8.250 nan 0.000 0.452 242 Q N -1.256 118.590 119.800 0.077 0.000 2.482 242 Q HA 0.032 4.372 4.340 0.001 0.000 0.209 242 Q C 0.672 176.642 176.000 -0.050 0.000 0.961 242 Q CA 0.608 56.436 55.803 0.041 0.000 0.945 242 Q CB 0.727 29.533 28.738 0.113 0.000 1.012 242 Q HN 0.526 nan 8.270 nan 0.000 0.515 243 G N -0.443 108.334 108.800 -0.039 0.000 2.163 243 G HA2 -0.251 3.709 3.960 0.001 0.000 0.213 243 G HA3 -0.251 3.709 3.960 0.001 0.000 0.213 243 G C -0.482 174.282 174.900 -0.227 0.000 0.991 243 G CA -0.585 44.433 45.100 -0.137 0.000 0.653 243 G HN 0.254 nan 8.290 nan 0.000 0.518 244 Y N 1.235 121.444 120.300 -0.152 0.000 2.299 244 Y HA 0.589 5.140 4.550 0.001 0.000 0.326 244 Y C 1.066 176.786 175.900 -0.299 0.000 1.164 244 Y CA 0.318 58.240 58.100 -0.296 0.000 1.234 244 Y CB 1.581 39.753 38.460 -0.481 0.000 1.219 244 Y HN 0.027 nan 8.280 nan 0.000 0.497 245 T N 4.712 119.155 114.554 -0.184 0.000 2.824 245 T HA 0.440 4.790 4.350 0.001 0.000 0.280 245 T C -1.042 173.456 174.700 -0.337 0.000 0.995 245 T CA -0.572 61.447 62.100 -0.135 0.000 1.009 245 T CB 0.159 68.973 68.868 -0.089 0.000 0.955 245 T HN 0.205 nan 8.240 nan 0.000 0.452 246 F N 3.217 123.096 119.950 -0.119 0.000 2.405 246 F HA 0.504 5.031 4.527 0.001 0.000 0.355 246 F C 0.899 176.618 175.800 -0.136 0.000 1.121 246 F CA -0.686 57.207 58.000 -0.179 0.000 1.112 246 F CB 0.997 39.914 39.000 -0.138 0.000 1.126 246 F HN 0.235 nan 8.300 nan 0.000 0.481 247 K N 0.951 121.302 120.400 -0.082 0.000 2.346 247 K HA 0.670 4.991 4.320 0.001 0.000 0.238 247 K C -0.382 176.334 176.600 0.192 0.000 1.039 247 K CA -1.066 55.244 56.287 0.039 0.000 0.861 247 K CB 1.989 34.497 32.500 0.013 0.000 1.278 247 K HN 0.604 nan 8.250 nan 0.000 0.460 248 S N -0.244 115.590 115.700 0.224 0.000 2.730 248 S HA 0.279 4.749 4.470 0.001 0.000 0.284 248 S C 1.237 175.961 174.600 0.207 0.000 1.153 248 S CA -0.731 57.594 58.200 0.208 0.000 0.995 248 S CB 0.501 63.786 63.200 0.142 0.000 1.058 248 S HN 0.476 nan 8.310 nan 0.000 0.552 249 I N 1.036 121.637 120.570 0.052 0.000 2.394 249 I HA -0.104 4.066 4.170 0.001 0.000 0.251 249 I C 1.736 177.820 176.117 -0.055 0.000 1.136 249 I CA 1.202 62.434 61.300 -0.114 0.000 1.425 249 I CB -1.363 36.417 38.000 -0.368 0.000 1.079 249 I HN 0.689 nan 8.210 nan 0.000 0.425 250 D N 1.014 121.450 120.400 0.060 0.000 2.117 250 D HA -0.171 4.470 4.640 0.001 0.000 0.197 250 D C 1.722 178.130 176.300 0.180 0.000 0.987 250 D CA 1.124 55.244 54.000 0.200 0.000 0.829 250 D CB -0.102 40.812 40.800 0.191 0.000 0.961 250 D HN 0.281 nan 8.370 nan 0.000 0.460 251 D N 0.727 121.218 120.400 0.151 0.000 2.104 251 D HA -0.144 4.496 4.640 0.001 0.000 0.194 251 D C 2.293 178.692 176.300 0.164 0.000 0.994 251 D CA 0.314 54.417 54.000 0.172 0.000 0.830 251 D CB -0.480 40.427 40.800 0.180 0.000 0.959 251 D HN 0.198 nan 8.370 nan 0.000 0.452 252 L N 0.121 121.398 121.223 0.091 0.000 2.013 252 L HA -0.219 4.121 4.340 0.001 0.000 0.212 252 L C 2.326 179.110 176.870 -0.144 0.000 1.073 252 L CA 1.232 55.999 54.840 -0.121 0.000 0.753 252 L CB -0.086 41.658 42.059 -0.526 0.000 0.890 252 L HN -0.011 nan 8.230 nan 0.000 0.432 253 M N -1.351 118.219 119.600 -0.049 0.000 2.099 253 M HA -0.223 4.257 4.480 0.001 0.000 0.262 253 M C 2.323 178.643 176.300 0.033 0.000 1.067 253 M CA 1.732 57.029 55.300 -0.005 0.000 1.124 253 M CB -1.293 31.416 32.600 0.181 0.000 1.353 253 M HN 0.284 nan 8.290 nan 0.000 0.410 254 F N 1.500 121.454 119.950 0.007 0.000 2.186 254 F HA -0.171 4.356 4.527 0.001 0.000 0.299 254 F C 2.241 178.036 175.800 -0.009 0.000 1.090 254 F CA 1.591 59.596 58.000 0.008 0.000 1.307 254 F CB -0.070 38.946 39.000 0.026 0.000 1.019 254 F HN 0.261 nan 8.300 nan 0.000 0.489 255 E N 0.257 120.538 120.200 0.135 0.000 2.106 255 E HA -0.229 4.121 4.350 0.001 0.000 0.192 255 E C 2.119 178.683 176.600 -0.060 0.000 0.984 255 E CA 1.399 57.833 56.400 0.058 0.000 0.806 255 E CB -0.228 29.530 29.700 0.095 0.000 0.750 255 E HN 0.522 nan 8.360 nan 0.000 0.458 256 K N 1.052 121.391 120.400 -0.101 0.000 2.148 256 K HA -0.143 4.177 4.320 0.001 0.000 0.204 256 K C 1.818 178.328 176.600 -0.150 0.000 1.050 256 K CA 1.389 57.596 56.287 -0.134 0.000 0.942 256 K CB -0.012 32.371 32.500 -0.194 0.000 0.724 256 K HN -0.018 nan 8.250 nan 0.000 0.446 257 E N 0.529 120.610 120.200 -0.199 0.000 2.347 257 E HA -0.021 4.329 4.350 0.001 0.000 0.196 257 E C 1.917 178.362 176.600 -0.259 0.000 1.008 257 E CA 0.550 56.808 56.400 -0.237 0.000 0.852 257 E CB 0.024 29.536 29.700 -0.312 0.000 0.783 257 E HN 0.356 nan 8.360 nan 0.000 0.505 258 M N -0.299 119.146 119.600 -0.258 0.000 2.099 258 M HA -0.037 4.443 4.480 0.001 0.000 0.262 258 M C 1.332 177.566 176.300 -0.109 0.000 1.067 258 M CA 1.853 57.041 55.300 -0.188 0.000 1.124 258 M CB 0.117 32.653 32.600 -0.107 0.000 1.353 258 M HN 0.068 nan 8.290 nan 0.000 0.410 259 R N 0.000 120.447 120.500 -0.088 0.000 2.786 259 R HA 0.000 4.340 4.340 0.001 0.000 0.208 259 R CA 0.000 nan 56.100 nan 0.000 0.921 259 R CB 0.000 nan 30.300 nan 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535