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 1w17_1_A 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 0.000 176.154 176.094 0.100 0.000 1.182 24 V CA 0.000 62.339 62.300 0.064 0.000 1.235 24 V CB 0.000 31.893 31.823 0.117 0.000 1.184 25 P HA 0.320 nan 4.420 nan 0.000 0.279 25 P C -0.292 177.043 177.300 0.058 0.000 1.239 25 P CA 0.037 63.165 63.100 0.046 0.000 0.789 25 P CB 1.245 32.969 31.700 0.040 0.000 0.933 26 N N 1.524 120.219 118.700 -0.008 0.000 2.538 26 N HA 0.013 4.754 4.740 0.001 0.000 0.291 26 N C -0.398 175.095 175.510 -0.027 0.000 1.323 26 N CA -0.185 52.859 53.050 -0.010 0.000 0.934 26 N CB 0.365 38.736 38.487 -0.192 0.000 1.255 26 N HN 0.322 nan 8.380 nan 0.000 0.509 27 E N 1.912 122.094 120.200 -0.029 0.000 2.180 27 E HA 0.205 4.555 4.350 0.001 0.000 0.283 27 E C -2.382 174.161 176.600 -0.096 0.000 1.061 27 E CA -1.745 54.621 56.400 -0.057 0.000 0.861 27 E CB 1.224 30.892 29.700 -0.054 0.000 1.056 27 E HN 0.326 nan 8.360 nan 0.000 0.407 28 P HA 0.044 nan 4.420 nan 0.000 0.262 28 P C -0.477 176.699 177.300 -0.207 0.000 1.182 28 P CA 0.635 63.660 63.100 -0.125 0.000 0.761 28 P CB 0.375 32.032 31.700 -0.073 0.000 0.795 29 I N 2.959 123.311 120.570 -0.362 0.000 2.582 29 I HA 0.299 4.470 4.170 0.001 0.000 0.292 29 I C -0.127 175.774 176.117 -0.359 0.000 1.066 29 I CA -0.797 60.212 61.300 -0.485 0.000 1.053 29 I CB 2.159 39.608 38.000 -0.918 0.000 1.241 29 I HN 0.184 nan 8.210 nan 0.000 0.421 30 N N 5.101 123.714 118.700 -0.145 0.000 2.419 30 N HA 0.160 4.900 4.740 0.001 0.000 0.277 30 N C -0.958 174.611 175.510 0.097 0.000 1.006 30 N CA -0.460 52.618 53.050 0.048 0.000 0.923 30 N CB 2.229 40.720 38.487 0.006 0.000 1.140 30 N HN 0.622 nan 8.380 nan 0.000 0.488 31 W N 2.885 124.257 121.300 0.120 0.000 2.308 31 W HA 0.345 5.005 4.660 0.001 0.000 0.324 31 W C -0.293 176.116 176.519 -0.183 0.000 1.387 31 W CA 0.059 57.291 57.345 -0.187 0.000 1.250 31 W CB 0.640 29.753 29.460 -0.578 0.000 1.257 31 W HN 0.546 nan 8.180 nan 0.000 0.554 32 G N 5.107 113.210 108.800 -1.163 0.000 2.601 32 G HA2 0.684 4.644 3.960 0.001 0.000 0.291 32 G HA3 0.684 4.644 3.960 0.001 0.000 0.291 32 G C -2.059 172.340 174.900 -0.836 0.000 1.456 32 G CA -0.847 43.764 45.100 -0.816 0.000 0.804 32 G HN 0.723 nan 8.290 nan 0.000 0.499 33 F N -1.669 117.949 119.950 -0.552 0.000 2.769 33 F HA 0.715 5.243 4.527 0.000 0.000 0.313 33 F C -0.735 174.935 175.800 -0.216 0.000 1.146 33 F CA -1.513 56.222 58.000 -0.442 0.000 0.934 33 F CB 1.575 40.277 39.000 -0.497 0.000 1.283 33 F HN 0.616 nan 8.300 nan 0.000 0.443 34 K N 2.313 122.705 120.400 -0.014 0.000 2.368 34 K HA 0.371 4.691 4.320 0.001 0.000 0.282 34 K C -0.018 176.677 176.600 0.158 0.000 1.035 34 K CA -0.342 55.938 56.287 -0.011 0.000 0.973 34 K CB 0.646 33.144 32.500 -0.003 0.000 0.957 34 K HN 0.754 nan 8.250 nan 0.000 0.474 35 R N 1.777 122.328 120.500 0.084 0.000 2.756 35 R HA -0.048 4.293 4.340 0.001 0.000 0.264 35 R C 0.092 176.483 176.300 0.150 0.000 1.026 35 R CA 0.118 56.337 56.100 0.199 0.000 1.121 35 R CB 0.445 30.813 30.300 0.112 0.000 0.999 35 R HN 0.666 nan 8.270 nan 0.000 0.449 36 S N 1.057 116.846 115.700 0.148 0.000 2.537 36 S HA 0.147 4.617 4.470 0.001 0.000 0.286 36 S C -0.148 174.455 174.600 0.004 0.000 1.299 36 S CA -0.638 57.573 58.200 0.018 0.000 1.067 36 S CB 0.416 63.612 63.200 -0.007 0.000 0.864 36 S HN 0.292 nan 8.310 nan 0.000 0.494 37 V N 5.735 125.632 119.914 -0.029 0.000 2.769 37 V HA 0.481 4.602 4.120 0.001 0.000 0.312 37 V C 0.226 176.274 176.094 -0.077 0.000 1.061 37 V CA -0.952 61.313 62.300 -0.057 0.000 0.931 37 V CB 1.701 33.505 31.823 -0.031 0.000 1.010 37 V HN 1.044 nan 8.190 nan 0.000 0.433 38 N N 3.086 121.701 118.700 -0.141 0.000 2.713 38 N HA -0.217 4.523 4.740 0.001 0.000 0.251 38 N C 0.354 175.858 175.510 -0.011 0.000 1.117 38 N CA 1.309 54.301 53.050 -0.097 0.000 0.770 38 N CB -1.145 37.338 38.487 -0.006 0.000 1.137 38 N HN 1.034 nan 8.380 nan 0.000 0.566 39 H N -2.603 116.521 119.070 0.091 0.000 2.903 39 H HA -0.142 4.414 4.556 0.000 0.000 0.285 39 H C -0.103 175.317 175.328 0.154 0.000 1.231 39 H CA 1.218 57.357 56.048 0.151 0.000 1.135 39 H CB -1.283 28.569 29.762 0.150 0.000 1.328 39 H HN 0.426 nan 8.280 nan 0.000 0.388 40 Q N 0.172 120.050 119.800 0.131 0.000 2.266 40 Q HA 0.409 4.749 4.340 0.001 0.000 0.261 40 Q C -2.210 173.735 176.000 -0.090 0.000 0.985 40 Q CA -1.972 53.872 55.803 0.068 0.000 0.873 40 Q CB 1.567 30.323 28.738 0.030 0.000 1.306 40 Q HN 0.087 nan 8.270 nan 0.000 0.447 41 P HA 0.071 nan 4.420 nan 0.000 0.266 41 P C -2.224 174.937 177.300 -0.232 0.000 1.195 41 P CA -0.552 62.347 63.100 -0.335 0.000 0.768 41 P CB 0.069 31.749 31.700 -0.032 0.000 0.838 42 P HA 0.215 nan 4.420 nan 0.000 0.279 42 P C -1.120 176.220 177.300 0.066 0.000 1.276 42 P CA 0.008 63.075 63.100 -0.054 0.000 0.801 42 P CB 1.076 32.769 31.700 -0.012 0.000 1.127 43 D N -0.739 119.713 120.400 0.085 0.000 2.757 43 D HA 0.333 4.973 4.640 0.001 0.000 0.249 43 D C 0.337 176.651 176.300 0.023 0.000 1.168 43 D CA -0.666 53.415 54.000 0.135 0.000 0.870 43 D CB 2.130 42.984 40.800 0.089 0.000 1.411 43 D HN 0.279 nan 8.370 nan 0.000 0.525 44 A N 2.432 125.207 122.820 -0.075 0.000 2.209 44 A HA 0.460 4.780 4.320 0.001 0.000 0.212 44 A C 1.120 178.597 177.584 -0.177 0.000 1.158 44 A CA 1.048 52.883 52.037 -0.337 0.000 0.742 44 A CB -0.520 18.041 19.000 -0.731 0.000 0.790 44 A HN 0.992 nan 8.150 nan 0.000 0.472 45 G N -1.410 107.365 108.800 -0.042 0.000 2.587 45 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 45 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 45 G C 0.220 175.133 174.900 0.021 0.000 1.236 45 G CA 0.026 45.112 45.100 -0.023 0.000 0.820 45 G HN 0.241 nan 8.290 nan 0.000 0.645 46 K N -0.284 120.130 120.400 0.023 0.000 2.283 46 K HA -0.070 4.251 4.320 0.001 0.000 0.202 46 K C 2.415 179.042 176.600 0.045 0.000 1.048 46 K CA 1.968 58.279 56.287 0.040 0.000 0.948 46 K CB -0.047 32.469 32.500 0.027 0.000 0.742 46 K HN 0.560 nan 8.250 nan 0.000 0.458 47 Q N -0.066 119.750 119.800 0.026 0.000 2.020 47 Q HA -0.106 4.235 4.340 0.001 0.000 0.198 47 Q C 1.826 177.867 176.000 0.068 0.000 0.974 47 Q CA 1.013 56.836 55.803 0.033 0.000 0.829 47 Q CB 0.154 28.893 28.738 0.002 0.000 0.894 47 Q HN 0.195 nan 8.270 nan 0.000 0.433 48 L N 1.011 122.266 121.223 0.053 0.000 2.093 48 L HA -0.137 4.204 4.340 0.001 0.000 0.208 48 L C 1.864 178.855 176.870 0.202 0.000 1.085 48 L CA 1.660 56.575 54.840 0.125 0.000 0.755 48 L CB -1.670 40.397 42.059 0.013 0.000 0.904 48 L HN 0.395 nan 8.230 nan 0.000 0.435 49 N N -0.547 118.260 118.700 0.179 0.000 2.104 49 N HA -0.179 4.561 4.740 0.001 0.000 0.190 49 N C 1.904 177.523 175.510 0.181 0.000 1.024 49 N CA 1.476 54.665 53.050 0.233 0.000 0.853 49 N CB 0.064 38.664 38.487 0.188 0.000 1.008 49 N HN 0.250 nan 8.380 nan 0.000 0.424 50 S N 1.071 116.852 115.700 0.134 0.000 2.355 50 S HA -0.040 4.430 4.470 0.001 0.000 0.222 50 S C 1.989 176.666 174.600 0.128 0.000 1.031 50 S CA 0.624 58.886 58.200 0.105 0.000 0.993 50 S CB -0.269 62.977 63.200 0.077 0.000 0.859 50 S HN 0.249 nan 8.310 nan 0.000 0.453 51 L N 1.129 122.462 121.223 0.184 0.000 2.012 51 L HA -0.118 4.222 4.340 0.001 0.000 0.210 51 L C 2.244 179.300 176.870 0.310 0.000 1.073 51 L CA 1.286 56.289 54.840 0.272 0.000 0.748 51 L CB -0.392 41.872 42.059 0.343 0.000 0.891 51 L HN 0.336 nan 8.230 nan 0.000 0.431 52 I N -0.584 120.162 120.570 0.294 0.000 2.208 52 I HA -0.304 3.866 4.170 0.001 0.000 0.245 52 I C 2.544 178.792 176.117 0.218 0.000 1.097 52 I CA 1.221 62.693 61.300 0.288 0.000 1.363 52 I CB -0.240 37.958 38.000 0.330 0.000 1.051 52 I HN 0.338 nan 8.210 nan 0.000 0.413 53 E N 0.628 120.923 120.200 0.158 0.000 2.072 53 E HA -0.228 4.122 4.350 0.001 0.000 0.190 53 E C 2.019 178.630 176.600 0.019 0.000 0.982 53 E CA 0.916 57.369 56.400 0.089 0.000 0.803 53 E CB -0.235 29.501 29.700 0.061 0.000 0.755 53 E HN 0.372 nan 8.360 nan 0.000 0.453 54 K N -0.680 119.693 120.400 -0.044 0.000 2.074 54 K HA -0.168 4.152 4.320 0.001 0.000 0.209 54 K C 0.479 176.793 176.600 -0.477 0.000 1.048 54 K CA 1.243 57.355 56.287 -0.292 0.000 0.926 54 K CB 0.067 32.313 32.500 -0.424 0.000 0.713 54 K HN 0.013 nan 8.250 nan 0.000 0.444 55 Y N -0.254 120.103 120.300 0.094 0.000 2.853 55 Y HA 0.208 4.758 4.550 0.001 0.000 0.332 55 Y C -0.274 175.674 175.900 0.081 0.000 1.229 55 Y CA -1.203 56.946 58.100 0.081 0.000 1.177 55 Y CB 0.675 39.187 38.460 0.086 0.000 1.435 55 Y HN -0.136 nan 8.280 nan 0.000 0.659 56 D N 1.166 121.728 120.400 0.269 0.000 2.485 56 D HA 0.564 5.205 4.640 0.001 0.000 0.221 56 D C -0.994 175.387 176.300 0.134 0.000 1.112 56 D CA 0.140 54.250 54.000 0.183 0.000 0.911 56 D CB 0.482 41.371 40.800 0.148 0.000 1.019 56 D HN 0.647 nan 8.370 nan 0.000 0.516 57 A N 1.654 124.570 122.820 0.160 0.000 2.605 57 A HA 0.773 5.094 4.320 0.001 0.000 0.294 57 A C -1.519 176.163 177.584 0.164 0.000 1.062 57 A CA -0.964 51.065 52.037 -0.012 0.000 0.682 57 A CB 1.163 20.131 19.000 -0.053 0.000 1.278 57 A HN 0.307 nan 8.150 nan 0.000 0.410 58 F N -1.838 118.098 119.950 -0.024 0.000 2.693 58 F HA 0.659 5.186 4.527 0.000 0.000 0.309 58 F C -0.326 175.479 175.800 0.009 0.000 1.129 58 F CA -0.840 57.158 58.000 -0.003 0.000 0.948 58 F CB 0.977 39.925 39.000 -0.087 0.000 1.315 58 F HN 0.673 nan 8.300 nan 0.000 0.447 59 Y N -0.179 120.154 120.300 0.054 0.000 2.563 59 Y HA 0.747 5.297 4.550 0.000 0.000 0.250 59 Y C -1.116 174.842 175.900 0.096 0.000 1.126 59 Y CA -0.840 57.224 58.100 -0.061 0.000 1.231 59 Y CB 0.245 38.608 38.460 -0.162 0.000 1.288 59 Y HN 0.418 nan 8.280 nan 0.000 0.537 60 L N 0.328 121.492 121.223 -0.100 0.000 2.393 60 L HA 0.820 5.161 4.340 0.001 0.000 0.260 60 L C 0.423 177.234 176.870 -0.098 0.000 1.002 60 L CA -0.987 53.802 54.840 -0.086 0.000 0.818 60 L CB 2.349 44.246 42.059 -0.269 0.000 1.369 60 L HN 0.242 nan 8.230 nan 0.000 0.412 61 G N -0.268 108.494 108.800 -0.063 0.000 2.945 61 G HA2 0.078 4.038 3.960 0.001 0.000 0.156 61 G HA3 0.078 4.038 3.960 0.001 0.000 0.156 61 G C -0.482 174.426 174.900 0.013 0.000 1.375 61 G CA -0.305 44.667 45.100 -0.215 0.000 1.039 61 G HN 0.504 nan 8.290 nan 0.000 0.586 62 N N 0.846 119.639 118.700 0.155 0.000 2.402 62 N HA 0.118 4.858 4.740 0.001 0.000 0.259 62 N C 1.415 176.983 175.510 0.096 0.000 1.167 62 N CA 0.408 53.511 53.050 0.089 0.000 0.949 62 N CB 0.860 39.399 38.487 0.086 0.000 1.212 62 N HN 0.376 nan 8.380 nan 0.000 0.493 63 T N 0.205 114.797 114.554 0.062 0.000 3.160 63 T HA 0.063 4.413 4.350 0.001 0.000 0.257 63 T C 1.026 175.751 174.700 0.043 0.000 1.147 63 T CA 0.537 62.682 62.100 0.074 0.000 1.064 63 T CB 0.043 68.948 68.868 0.062 0.000 0.949 63 T HN 0.217 nan 8.240 nan 0.000 0.526 64 K N 1.620 122.033 120.400 0.022 0.000 2.426 64 K HA 0.181 4.501 4.320 0.001 0.000 0.193 64 K C 0.745 177.338 176.600 -0.012 0.000 1.028 64 K CA 0.312 56.601 56.287 0.003 0.000 1.047 64 K CB 0.116 32.615 32.500 -0.002 0.000 0.821 64 K HN 0.860 nan 8.250 nan 0.000 0.513 65 E N -0.606 119.586 120.200 -0.013 0.000 2.369 65 E HA 0.321 4.672 4.350 0.001 0.000 0.270 65 E C -0.937 175.615 176.600 -0.080 0.000 0.909 65 E CA -0.946 55.423 56.400 -0.052 0.000 0.775 65 E CB 1.463 31.135 29.700 -0.048 0.000 1.270 65 E HN -0.292 nan 8.360 nan 0.000 0.445 66 K N 1.438 121.737 120.400 -0.168 0.000 2.449 66 K HA 0.144 4.465 4.320 0.001 0.000 0.237 66 K C -0.955 175.532 176.600 -0.188 0.000 1.265 66 K CA 0.271 56.374 56.287 -0.306 0.000 1.193 66 K CB -0.181 31.975 32.500 -0.574 0.000 1.515 66 K HN 0.407 nan 8.250 nan 0.000 0.259 67 T N 1.766 116.256 114.554 -0.107 0.000 2.887 67 T HA 0.525 4.876 4.350 0.001 0.000 0.288 67 T C -0.262 174.183 174.700 -0.426 0.000 1.021 67 T CA -0.573 61.349 62.100 -0.297 0.000 1.000 67 T CB 1.555 70.201 68.868 -0.370 0.000 1.034 67 T HN 0.190 nan 8.240 nan 0.000 0.467 68 I N 2.165 122.298 120.570 -0.728 0.000 2.608 68 I HA 0.453 4.623 4.170 0.001 0.000 0.295 68 I C -1.434 174.278 176.117 -0.675 0.000 1.049 68 I CA -1.107 59.772 61.300 -0.702 0.000 1.063 68 I CB 2.101 39.535 38.000 -0.943 0.000 1.248 68 I HN 0.638 nan 8.210 nan 0.000 0.424 69 Y N 5.541 125.775 120.300 -0.109 0.000 2.326 69 Y HA 0.516 5.067 4.550 0.001 0.000 0.331 69 Y C -0.367 175.506 175.900 -0.046 0.000 0.962 69 Y CA -0.761 57.326 58.100 -0.021 0.000 1.167 69 Y CB 1.291 39.758 38.460 0.013 0.000 1.148 69 Y HN 0.231 nan 8.280 nan 0.000 0.463 70 L N 4.295 125.547 121.223 0.049 0.000 2.326 70 L HA 0.637 4.977 4.340 0.001 0.000 0.278 70 L C 0.278 176.990 176.870 -0.262 0.000 1.092 70 L CA -0.411 54.333 54.840 -0.161 0.000 0.810 70 L CB 1.250 43.173 42.059 -0.226 0.000 1.153 70 L HN 0.743 nan 8.230 nan 0.000 0.439 71 T N -0.910 113.370 114.554 -0.457 0.000 2.896 71 T HA 0.748 5.098 4.350 0.001 0.000 0.297 71 T C -0.807 173.413 174.700 -0.800 0.000 1.108 71 T CA -0.668 61.200 62.100 -0.386 0.000 1.004 71 T CB 1.691 70.561 68.868 0.003 0.000 1.159 71 T HN 0.173 nan 8.240 nan 0.000 0.499 72 F N 0.049 119.795 119.950 -0.339 0.000 2.576 72 F HA 0.606 5.134 4.527 0.001 0.000 0.313 72 F C -0.515 175.123 175.800 -0.270 0.000 1.078 72 F CA -0.964 56.815 58.000 -0.368 0.000 0.921 72 F CB 2.105 40.836 39.000 -0.449 0.000 1.232 72 F HN 0.485 nan 8.300 nan 0.000 0.459 73 D N 1.544 121.806 120.400 -0.230 0.000 2.308 73 D HA 0.313 4.954 4.640 0.001 0.000 0.242 73 D C -0.913 175.302 176.300 -0.141 0.000 1.059 73 D CA -0.454 53.387 54.000 -0.265 0.000 0.830 73 D CB 1.238 41.815 40.800 -0.372 0.000 1.161 73 D HN 0.375 nan 8.370 nan 0.000 0.494 74 N N 1.166 119.752 118.700 -0.190 0.000 2.573 74 N HA 0.301 5.041 4.740 0.001 0.000 0.262 74 N C 0.461 175.799 175.510 -0.287 0.000 1.029 74 N CA -0.329 52.453 53.050 -0.447 0.000 0.882 74 N CB 2.185 40.040 38.487 -1.054 0.000 1.204 74 N HN 0.488 nan 8.380 nan 0.000 0.519 75 G N 0.861 109.618 108.800 -0.072 0.000 2.743 75 G HA2 0.100 4.061 3.960 0.001 0.000 0.206 75 G HA3 0.100 4.061 3.960 0.001 0.000 0.206 75 G C -0.107 175.083 174.900 0.483 0.000 1.115 75 G CA 0.515 45.709 45.100 0.158 0.000 0.782 75 G HN 0.578 nan 8.290 nan 0.000 0.524 76 Y N -1.546 118.981 120.300 0.378 0.000 2.689 76 Y HA 0.763 5.313 4.550 0.001 0.000 0.333 76 Y C -1.473 174.693 175.900 0.443 0.000 1.208 76 Y CA -2.108 56.275 58.100 0.471 0.000 1.055 76 Y CB 1.013 39.629 38.460 0.259 0.000 1.304 76 Y HN -0.083 nan 8.280 nan 0.000 0.455 77 E N 0.830 121.291 120.200 0.434 0.000 2.179 77 E HA 0.363 4.713 4.350 0.001 0.000 0.275 77 E C -1.180 175.559 176.600 0.232 0.000 0.945 77 E CA -0.557 55.999 56.400 0.260 0.000 0.792 77 E CB 1.333 31.124 29.700 0.151 0.000 1.125 77 E HN 0.768 nan 8.360 nan 0.000 0.397 78 N N 2.839 121.609 118.700 0.117 0.000 2.299 78 N HA 0.170 4.910 4.740 0.001 0.000 0.246 78 N C 0.219 175.584 175.510 -0.241 0.000 1.254 78 N CA 0.473 53.562 53.050 0.064 0.000 0.879 78 N CB 0.281 38.888 38.487 0.199 0.000 1.214 78 N HN 0.725 nan 8.380 nan 0.000 0.510 79 G N 0.739 109.403 108.800 -0.226 0.000 2.194 79 G HA2 -0.282 3.679 3.960 0.001 0.000 0.236 79 G HA3 -0.282 3.679 3.960 0.001 0.000 0.236 79 G C 0.119 174.776 174.900 -0.405 0.000 0.987 79 G CA 0.195 45.067 45.100 -0.380 0.000 0.635 79 G HN 0.409 nan 8.290 nan 0.000 0.520 80 Y N 0.654 120.984 120.300 0.049 0.000 2.442 80 Y HA 0.275 4.825 4.550 0.001 0.000 0.250 80 Y C 2.684 178.594 175.900 0.017 0.000 1.113 80 Y CA 0.978 59.102 58.100 0.039 0.000 1.273 80 Y CB -0.225 38.269 38.460 0.057 0.000 1.138 80 Y HN 0.200 nan 8.280 nan 0.000 0.522 81 T N 1.306 115.933 114.554 0.123 0.000 2.803 81 T HA -0.113 4.237 4.350 0.001 0.000 0.269 81 T C -0.652 174.036 174.700 -0.020 0.000 1.052 81 T CA 1.416 63.535 62.100 0.032 0.000 1.136 81 T CB -1.041 67.844 68.868 0.027 0.000 0.864 81 T HN 0.201 nan 8.240 nan 0.000 0.467 82 P HA -0.019 nan 4.420 nan 0.000 0.216 82 P C 1.418 178.720 177.300 0.004 0.000 1.153 82 P CA 1.107 64.195 63.100 -0.020 0.000 0.848 82 P CB 0.017 31.709 31.700 -0.014 0.000 0.787 83 K N -0.703 119.727 120.400 0.050 0.000 2.097 83 K HA -0.061 4.260 4.320 0.001 0.000 0.205 83 K C 1.918 178.547 176.600 0.049 0.000 1.050 83 K CA 0.993 57.319 56.287 0.064 0.000 0.938 83 K CB -0.730 31.840 32.500 0.115 0.000 0.718 83 K HN -0.022 nan 8.250 nan 0.000 0.442 84 V N 1.794 121.731 119.914 0.038 0.000 2.343 84 V HA -0.245 3.876 4.120 0.001 0.000 0.247 84 V C 2.148 178.225 176.094 -0.029 0.000 1.051 84 V CA 1.591 63.895 62.300 0.006 0.000 1.036 84 V CB -0.358 31.431 31.823 -0.056 0.000 0.654 84 V HN 0.275 nan 8.190 nan 0.000 0.451 85 L N -0.346 120.834 121.223 -0.071 0.000 2.046 85 L HA -0.173 4.167 4.340 0.001 0.000 0.208 85 L C 2.371 179.256 176.870 0.025 0.000 1.077 85 L CA 1.503 56.304 54.840 -0.064 0.000 0.747 85 L CB -0.735 41.258 42.059 -0.109 0.000 0.896 85 L HN 0.326 nan 8.230 nan 0.000 0.432 86 D N -0.322 120.089 120.400 0.017 0.000 2.117 86 D HA -0.158 4.482 4.640 0.001 0.000 0.197 86 D C 2.340 178.661 176.300 0.034 0.000 0.987 86 D CA 1.158 55.172 54.000 0.024 0.000 0.829 86 D CB -0.258 40.553 40.800 0.017 0.000 0.961 86 D HN 0.093 nan 8.370 nan 0.000 0.460 87 V N 1.066 121.012 119.914 0.054 0.000 2.295 87 V HA -0.207 3.913 4.120 0.001 0.000 0.246 87 V C 2.649 178.827 176.094 0.139 0.000 1.049 87 V CA 1.135 63.492 62.300 0.095 0.000 1.024 87 V CB -0.461 31.437 31.823 0.126 0.000 0.648 87 V HN 0.198 nan 8.190 nan 0.000 0.447 88 L N -0.211 121.087 121.223 0.126 0.000 2.046 88 L HA -0.210 4.130 4.340 0.001 0.000 0.208 88 L C 2.603 179.571 176.870 0.163 0.000 1.077 88 L CA 1.894 56.831 54.840 0.162 0.000 0.747 88 L CB -0.671 41.500 42.059 0.186 0.000 0.896 88 L HN 0.324 nan 8.230 nan 0.000 0.432 89 K N 1.017 121.497 120.400 0.133 0.000 2.026 89 K HA -0.257 4.063 4.320 0.001 0.000 0.208 89 K C 2.259 178.871 176.600 0.020 0.000 1.048 89 K CA 1.667 58.004 56.287 0.082 0.000 0.929 89 K CB -0.051 32.484 32.500 0.058 0.000 0.713 89 K HN 0.142 nan 8.250 nan 0.000 0.439 90 K N -0.106 120.276 120.400 -0.030 0.000 2.074 90 K HA -0.201 4.119 4.320 0.001 0.000 0.209 90 K C 1.475 177.948 176.600 -0.211 0.000 1.048 90 K CA 1.636 57.834 56.287 -0.148 0.000 0.926 90 K CB -0.168 32.187 32.500 -0.241 0.000 0.713 90 K HN 0.375 nan 8.250 nan 0.000 0.444 91 H N -0.056 119.013 119.070 -0.003 0.000 2.539 91 H HA 0.089 4.645 4.556 0.001 0.000 0.267 91 H C 0.218 175.545 175.328 -0.002 0.000 0.982 91 H CA 0.518 56.556 56.048 -0.018 0.000 1.146 91 H CB 0.245 29.960 29.762 -0.077 0.000 1.382 91 H HN 0.227 nan 8.280 nan 0.000 0.577 92 R N 0.571 121.127 120.500 0.093 0.000 3.336 92 R HA -0.144 4.197 4.340 0.001 0.000 0.260 92 R C -1.349 175.007 176.300 0.093 0.000 1.032 92 R CA 0.131 56.275 56.100 0.074 0.000 0.693 92 R CB -1.716 28.615 30.300 0.053 0.000 1.134 92 R HN -0.010 nan 8.270 nan 0.000 0.433 93 V N 0.594 120.578 119.914 0.117 0.000 2.581 93 V HA 0.426 4.546 4.120 0.001 0.000 0.303 93 V C 0.506 176.724 176.094 0.206 0.000 1.041 93 V CA -0.394 61.975 62.300 0.115 0.000 0.907 93 V CB 2.263 34.080 31.823 -0.009 0.000 0.994 93 V HN 0.234 nan 8.190 nan 0.000 0.442 94 T N 3.441 118.115 114.554 0.200 0.000 2.749 94 T HA 0.582 4.932 4.350 0.001 0.000 0.287 94 T C 0.360 175.258 174.700 0.331 0.000 0.970 94 T CA -0.202 62.073 62.100 0.291 0.000 0.980 94 T CB 1.192 70.151 68.868 0.153 0.000 0.924 94 T HN 0.948 nan 8.240 nan 0.000 0.456 95 G N 1.661 110.761 108.800 0.499 0.000 2.461 95 G HA2 0.588 4.549 3.960 0.001 0.000 0.329 95 G HA3 0.588 4.549 3.960 0.001 0.000 0.329 95 G C -0.716 174.222 174.900 0.063 0.000 1.170 95 G CA -0.563 44.629 45.100 0.153 0.000 0.935 95 G HN 0.570 nan 8.290 nan 0.000 0.492 96 T N 0.866 115.331 114.554 -0.148 0.000 2.815 96 T HA 0.433 4.783 4.350 0.001 0.000 0.289 96 T C -1.181 173.317 174.700 -0.337 0.000 1.000 96 T CA -0.038 61.959 62.100 -0.173 0.000 0.958 96 T CB 0.598 69.332 68.868 -0.223 0.000 0.944 96 T HN 0.249 nan 8.240 nan 0.000 0.442 97 F N 2.964 122.823 119.950 -0.151 0.000 2.361 97 F HA 0.496 5.023 4.527 0.001 0.000 0.364 97 F C -0.145 175.474 175.800 -0.303 0.000 1.117 97 F CA -1.292 56.625 58.000 -0.138 0.000 1.071 97 F CB 0.545 39.448 39.000 -0.162 0.000 1.188 97 F HN 0.495 nan 8.300 nan 0.000 0.464 98 F N 3.918 123.854 119.950 -0.023 0.000 2.404 98 F HA 0.424 4.951 4.527 0.000 0.000 0.359 98 F C 0.358 176.103 175.800 -0.090 0.000 1.134 98 F CA -0.836 57.109 58.000 -0.091 0.000 1.160 98 F CB 0.591 39.404 39.000 -0.313 0.000 1.186 98 F HN 0.223 nan 8.300 nan 0.000 0.526 99 V N 0.564 120.556 119.914 0.130 0.000 2.732 99 V HA 0.813 4.933 4.120 0.001 0.000 0.310 99 V C 0.049 176.267 176.094 0.207 0.000 1.053 99 V CA -0.666 61.700 62.300 0.109 0.000 0.957 99 V CB 1.400 33.303 31.823 0.133 0.000 1.018 99 V HN 0.695 nan 8.190 nan 0.000 0.452 100 T N 0.621 115.280 114.554 0.175 0.000 2.912 100 T HA 0.592 4.942 4.350 0.001 0.000 0.280 100 T C 1.300 175.929 174.700 -0.118 0.000 0.989 100 T CA 0.054 62.198 62.100 0.073 0.000 0.995 100 T CB 1.203 70.105 68.868 0.057 0.000 1.077 100 T HN 1.222 nan 8.240 nan 0.000 0.531 101 G N -0.645 107.843 108.800 -0.520 0.000 2.418 101 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 101 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 101 G C 1.428 175.921 174.900 -0.679 0.000 1.158 101 G CA 0.928 45.256 45.100 -1.286 0.000 0.771 101 G HN 1.008 nan 8.290 nan 0.000 0.545 102 H N -0.392 118.432 119.070 -0.411 0.000 2.352 102 H HA -0.117 4.439 4.556 0.001 0.000 0.299 102 H C 2.225 177.522 175.328 -0.053 0.000 1.097 102 H CA 1.591 57.551 56.048 -0.147 0.000 1.311 102 H CB -0.295 29.453 29.762 -0.025 0.000 1.377 102 H HN 0.324 nan 8.280 nan 0.000 0.504 103 F N 1.164 120.991 119.950 -0.204 0.000 2.102 103 F HA -0.180 4.348 4.527 0.001 0.000 0.298 103 F C 2.516 178.190 175.800 -0.209 0.000 1.105 103 F CA 1.422 59.315 58.000 -0.178 0.000 1.239 103 F CB -0.572 38.410 39.000 -0.031 0.000 0.991 103 F HN -0.030 nan 8.300 nan 0.000 0.474 104 V N 0.513 120.373 119.914 -0.090 0.000 2.343 104 V HA -0.302 3.818 4.120 0.001 0.000 0.247 104 V C 2.309 178.279 176.094 -0.206 0.000 1.051 104 V CA 2.175 64.405 62.300 -0.116 0.000 1.036 104 V CB -0.653 31.164 31.823 -0.011 0.000 0.654 104 V HN 0.279 nan 8.190 nan 0.000 0.451 105 K N -0.308 119.957 120.400 -0.225 0.000 2.155 105 K HA -0.172 4.149 4.320 0.001 0.000 0.203 105 K C 1.862 178.310 176.600 -0.253 0.000 1.052 105 K CA 1.612 57.795 56.287 -0.174 0.000 0.948 105 K CB -0.167 32.274 32.500 -0.098 0.000 0.728 105 K HN 0.458 nan 8.250 nan 0.000 0.448 106 D N 0.079 120.221 120.400 -0.431 0.000 2.249 106 D HA -0.068 4.573 4.640 0.001 0.000 0.205 106 D C 0.374 176.435 176.300 -0.397 0.000 0.962 106 D CA 0.762 54.514 54.000 -0.414 0.000 0.860 106 D CB 0.498 40.952 40.800 -0.577 0.000 0.955 106 D HN -0.070 nan 8.370 nan 0.000 0.505 107 Q N 0.001 119.477 119.800 -0.540 0.000 2.719 107 Q HA 0.174 4.514 4.340 0.001 0.000 0.376 107 Q C -2.017 173.764 176.000 -0.366 0.000 0.856 107 Q CA -1.298 54.191 55.803 -0.523 0.000 1.038 107 Q CB 1.500 29.685 28.738 -0.922 0.000 1.418 107 Q HN 0.334 nan 8.270 nan 0.000 0.395 108 P HA -0.185 nan 4.420 nan 0.000 0.218 108 P C 1.040 178.265 177.300 -0.125 0.000 1.149 108 P CA 1.233 64.243 63.100 -0.149 0.000 0.817 108 P CB 0.552 32.189 31.700 -0.105 0.000 0.785 109 Q N -0.435 119.287 119.800 -0.129 0.000 2.124 109 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 109 Q C 2.476 178.412 176.000 -0.105 0.000 0.977 109 Q CA 1.097 56.839 55.803 -0.102 0.000 0.850 109 Q CB -0.508 28.174 28.738 -0.093 0.000 0.901 109 Q HN 0.295 nan 8.270 nan 0.000 0.429 110 L N 0.080 121.222 121.223 -0.135 0.000 2.109 110 L HA -0.160 4.180 4.340 0.001 0.000 0.207 110 L C 2.201 179.012 176.870 -0.099 0.000 1.086 110 L CA 0.411 55.181 54.840 -0.117 0.000 0.760 110 L CB -0.327 41.673 42.059 -0.098 0.000 0.910 110 L HN 0.284 nan 8.230 nan 0.000 0.437 111 I N 0.418 120.941 120.570 -0.078 0.000 2.208 111 I HA -0.279 3.891 4.170 0.001 0.000 0.245 111 I C 2.575 178.662 176.117 -0.049 0.000 1.097 111 I CA 1.454 62.734 61.300 -0.033 0.000 1.363 111 I CB -0.865 37.124 38.000 -0.017 0.000 1.051 111 I HN 0.225 nan 8.210 nan 0.000 0.413 112 K N 1.258 121.622 120.400 -0.061 0.000 2.097 112 K HA -0.124 4.196 4.320 0.001 0.000 0.206 112 K C 2.203 178.773 176.600 -0.050 0.000 1.049 112 K CA 1.326 57.581 56.287 -0.054 0.000 0.933 112 K CB -0.201 32.264 32.500 -0.058 0.000 0.717 112 K HN 0.149 nan 8.250 nan 0.000 0.442 113 R N -0.504 119.959 120.500 -0.062 0.000 2.075 113 R HA -0.019 4.321 4.340 0.001 0.000 0.232 113 R C 2.405 178.690 176.300 -0.025 0.000 1.126 113 R CA 1.842 57.912 56.100 -0.050 0.000 0.963 113 R CB -0.274 29.985 30.300 -0.070 0.000 0.858 113 R HN 0.260 nan 8.270 nan 0.000 0.435 114 M N -0.399 119.157 119.600 -0.073 0.000 2.080 114 M HA -0.218 4.262 4.480 0.001 0.000 0.260 114 M C 2.524 178.870 176.300 0.075 0.000 1.068 114 M CA 1.763 57.051 55.300 -0.019 0.000 1.109 114 M CB -0.330 32.156 32.600 -0.189 0.000 1.342 114 M HN 0.105 nan 8.290 nan 0.000 0.405 115 S N 0.149 115.859 115.700 0.016 0.000 2.355 115 S HA -0.166 4.304 4.470 0.001 0.000 0.222 115 S C 1.471 176.061 174.600 -0.016 0.000 1.031 115 S CA 1.619 59.824 58.200 0.009 0.000 0.993 115 S CB -0.334 62.861 63.200 -0.009 0.000 0.859 115 S HN 0.385 nan 8.310 nan 0.000 0.453 116 D N 1.088 121.473 120.400 -0.025 0.000 2.218 116 D HA -0.041 4.599 4.640 0.001 0.000 0.204 116 D C 1.311 177.583 176.300 -0.047 0.000 0.976 116 D CA 0.931 54.910 54.000 -0.035 0.000 0.853 116 D CB -0.275 40.504 40.800 -0.034 0.000 0.939 116 D HN 0.627 nan 8.370 nan 0.000 0.481 117 E N -0.648 119.523 120.200 -0.048 0.000 2.419 117 E HA 0.298 4.648 4.350 0.001 0.000 0.190 117 E C 0.942 177.353 176.600 -0.314 0.000 1.040 117 E CA 0.049 56.385 56.400 -0.106 0.000 0.900 117 E CB 0.458 30.157 29.700 -0.002 0.000 1.054 117 E HN 0.231 nan 8.360 nan 0.000 0.462 118 G N 1.498 110.158 108.800 -0.234 0.000 2.176 118 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 118 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 118 G C 0.210 174.951 174.900 -0.265 0.000 0.979 118 G CA -0.086 44.866 45.100 -0.247 0.000 0.641 118 G HN 0.361 nan 8.290 nan 0.000 0.530 119 H N -0.367 118.755 119.070 0.087 0.000 2.534 119 H HA 0.595 5.151 4.556 0.000 0.000 0.364 119 H C 0.860 176.265 175.328 0.130 0.000 1.328 119 H CA 0.056 56.197 56.048 0.156 0.000 1.415 119 H CB 0.761 30.693 29.762 0.283 0.000 1.573 119 H HN 0.235 nan 8.280 nan 0.000 0.601 120 I N 1.505 122.247 120.570 0.287 0.000 2.412 120 I HA 0.224 4.394 4.170 0.001 0.000 0.296 120 I C 0.102 176.308 176.117 0.149 0.000 0.987 120 I CA -0.432 60.969 61.300 0.168 0.000 1.180 120 I CB 1.390 39.452 38.000 0.104 0.000 1.340 120 I HN 0.168 nan 8.210 nan 0.000 0.455 121 I N 4.802 125.434 120.570 0.103 0.000 2.330 121 I HA 0.404 4.574 4.170 0.001 0.000 0.289 121 I C 0.638 176.744 176.117 -0.020 0.000 1.001 121 I CA -0.146 61.189 61.300 0.058 0.000 1.193 121 I CB 1.477 39.528 38.000 0.085 0.000 1.345 121 I HN 0.635 nan 8.210 nan 0.000 0.461 122 G N 4.380 113.025 108.800 -0.258 0.000 2.488 122 G HA2 0.234 4.195 3.960 0.001 0.000 0.318 122 G HA3 0.234 4.195 3.960 0.001 0.000 0.318 122 G C -0.714 174.212 174.900 0.044 0.000 1.188 122 G CA -0.510 44.386 45.100 -0.341 0.000 0.944 122 G HN 0.510 nan 8.290 nan 0.000 0.495 123 N N -0.522 118.365 118.700 0.312 0.000 2.422 123 N HA 0.167 4.908 4.740 0.001 0.000 0.266 123 N C -0.571 175.190 175.510 0.418 0.000 1.007 123 N CA -0.378 52.866 53.050 0.323 0.000 0.941 123 N CB 1.321 39.969 38.487 0.268 0.000 1.115 123 N HN 0.508 nan 8.380 nan 0.000 0.492 124 H N 1.954 121.160 119.070 0.226 0.000 2.528 124 H HA 0.187 4.744 4.556 0.001 0.000 0.282 124 H C -0.312 175.117 175.328 0.168 0.000 1.097 124 H CA 0.305 56.476 56.048 0.205 0.000 1.121 124 H CB -0.269 29.624 29.762 0.219 0.000 1.590 124 H HN 0.732 nan 8.280 nan 0.000 0.553 125 S N -2.101 113.706 115.700 0.178 0.000 3.327 125 S HA -0.234 4.236 4.470 0.001 0.000 0.844 125 S C 0.669 175.339 174.600 0.117 0.000 1.110 125 S CA 0.274 58.544 58.200 0.117 0.000 1.105 125 S CB -1.576 61.662 63.200 0.064 0.000 0.752 125 S HN 0.203 nan 8.310 nan 0.000 0.279 126 F N 2.118 122.073 119.950 0.009 0.000 2.051 126 F HA 0.065 4.593 4.527 0.001 0.000 0.296 126 F C 2.317 178.008 175.800 -0.182 0.000 1.122 126 F CA 2.340 60.271 58.000 -0.116 0.000 1.201 126 F CB -0.284 38.566 39.000 -0.250 0.000 0.978 126 F HN 0.860 nan 8.300 nan 0.000 0.472 127 H N -2.708 116.553 119.070 0.319 0.000 2.551 127 H HA 0.119 4.676 4.556 0.001 0.000 0.271 127 H C -0.007 175.439 175.328 0.196 0.000 0.984 127 H CA 0.708 56.898 56.048 0.236 0.000 1.164 127 H CB -0.149 29.755 29.762 0.236 0.000 1.437 127 H HN 0.316 nan 8.280 nan 0.000 0.550 128 H N -0.642 118.473 119.070 0.075 0.000 2.770 128 H HA -0.116 4.441 4.556 0.000 0.000 0.309 128 H C -2.364 172.968 175.328 0.007 0.000 1.206 128 H CA -0.097 55.930 56.048 -0.036 0.000 1.147 128 H CB -0.893 28.827 29.762 -0.071 0.000 1.422 128 H HN 0.391 nan 8.280 nan 0.000 0.420 129 P HA 0.171 nan 4.420 nan 0.000 0.279 129 P C -0.233 177.013 177.300 -0.090 0.000 1.276 129 P CA -0.288 62.806 63.100 -0.010 0.000 0.801 129 P CB 0.905 32.640 31.700 0.058 0.000 1.127 130 D N 0.773 121.144 120.400 -0.049 0.000 2.374 130 D HA 0.053 4.693 4.640 0.001 0.000 0.240 130 D C 1.342 177.645 176.300 0.005 0.000 1.229 130 D CA -0.069 53.910 54.000 -0.035 0.000 0.895 130 D CB -0.043 40.749 40.800 -0.014 0.000 1.046 130 D HN 0.197 nan 8.370 nan 0.000 0.498 131 L N 2.900 124.130 121.223 0.011 0.000 2.261 131 L HA -0.200 4.140 4.340 0.001 0.000 0.216 131 L C 2.411 179.345 176.870 0.107 0.000 1.114 131 L CA 1.552 56.419 54.840 0.046 0.000 0.777 131 L CB -0.672 41.402 42.059 0.025 0.000 0.910 131 L HN 0.506 nan 8.230 nan 0.000 0.440 132 T N -4.805 109.813 114.554 0.106 0.000 3.072 132 T HA -0.102 4.249 4.350 0.001 0.000 0.266 132 T C 1.559 176.309 174.700 0.084 0.000 1.127 132 T CA 1.119 63.303 62.100 0.139 0.000 1.107 132 T CB -0.491 68.425 68.868 0.080 0.000 0.910 132 T HN 0.449 nan 8.240 nan 0.000 0.513 133 T N -1.389 113.199 114.554 0.058 0.000 3.122 133 T HA 0.325 4.675 4.350 0.001 0.000 0.250 133 T C 0.409 175.133 174.700 0.041 0.000 1.067 133 T CA -0.640 61.476 62.100 0.027 0.000 0.966 133 T CB 0.016 68.891 68.868 0.012 0.000 1.002 133 T HN 0.114 nan 8.240 nan 0.000 0.542 134 K N 2.657 123.109 120.400 0.088 0.000 2.203 134 K HA 0.457 4.777 4.320 0.001 0.000 0.251 134 K C 0.369 177.062 176.600 0.155 0.000 0.944 134 K CA -0.443 55.902 56.287 0.095 0.000 0.829 134 K CB 1.786 34.338 32.500 0.087 0.000 1.125 134 K HN 0.412 nan 8.250 nan 0.000 0.430 135 T N -2.132 112.491 114.554 0.115 0.000 2.828 135 T HA 0.284 4.635 4.350 0.001 0.000 0.290 135 T C 1.477 176.275 174.700 0.164 0.000 1.019 135 T CA -0.055 62.130 62.100 0.143 0.000 1.031 135 T CB 1.126 70.039 68.868 0.075 0.000 1.001 135 T HN 0.491 nan 8.240 nan 0.000 0.531 136 A N 0.738 123.668 122.820 0.183 0.000 1.917 136 A HA -0.155 4.165 4.320 0.001 0.000 0.219 136 A C 2.145 179.765 177.584 0.060 0.000 1.182 136 A CA 2.037 54.136 52.037 0.104 0.000 0.633 136 A CB -1.223 17.837 19.000 0.101 0.000 0.819 136 A HN 1.049 nan 8.150 nan 0.000 0.448 137 D N -0.721 119.715 120.400 0.061 0.000 2.104 137 D HA -0.203 4.438 4.640 0.001 0.000 0.194 137 D C 2.064 178.389 176.300 0.042 0.000 0.994 137 D CA 1.803 55.829 54.000 0.043 0.000 0.830 137 D CB -0.189 40.634 40.800 0.038 0.000 0.959 137 D HN 0.654 nan 8.370 nan 0.000 0.452 138 Q N 0.069 119.899 119.800 0.049 0.000 2.050 138 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 138 Q C 2.648 178.679 176.000 0.051 0.000 0.980 138 Q CA 1.041 56.874 55.803 0.050 0.000 0.840 138 Q CB -0.002 28.768 28.738 0.054 0.000 0.898 138 Q HN 0.418 nan 8.270 nan 0.000 0.424 139 I N 0.768 121.365 120.570 0.044 0.000 2.208 139 I HA -0.359 3.811 4.170 0.001 0.000 0.245 139 I C 2.722 178.845 176.117 0.009 0.000 1.097 139 I CA 1.448 62.756 61.300 0.014 0.000 1.363 139 I CB -0.358 37.628 38.000 -0.023 0.000 1.051 139 I HN 0.360 nan 8.210 nan 0.000 0.413 140 Q N 0.812 120.626 119.800 0.023 0.000 2.096 140 Q HA -0.311 4.029 4.340 0.001 0.000 0.204 140 Q C 1.789 177.818 176.000 0.049 0.000 0.982 140 Q CA 2.445 58.272 55.803 0.041 0.000 0.850 140 Q CB -0.070 28.693 28.738 0.043 0.000 0.901 140 Q HN 0.494 nan 8.270 nan 0.000 0.422 141 D N -0.386 120.039 120.400 0.042 0.000 2.149 141 D HA -0.168 4.472 4.640 0.001 0.000 0.201 141 D C 1.723 178.056 176.300 0.055 0.000 0.972 141 D CA 1.009 55.029 54.000 0.035 0.000 0.835 141 D CB 0.070 40.882 40.800 0.020 0.000 0.966 141 D HN 0.210 nan 8.370 nan 0.000 0.476 142 E N -0.038 120.212 120.200 0.082 0.000 2.118 142 E HA -0.139 4.211 4.350 0.001 0.000 0.195 142 E C 2.294 178.974 176.600 0.132 0.000 0.992 142 E CA 0.704 57.187 56.400 0.139 0.000 0.804 142 E CB -0.123 29.652 29.700 0.126 0.000 0.741 142 E HN 0.470 nan 8.360 nan 0.000 0.458 143 L N -0.056 121.204 121.223 0.061 0.000 2.102 143 L HA -0.078 4.262 4.340 0.001 0.000 0.202 143 L C 2.327 179.293 176.870 0.159 0.000 1.076 143 L CA 1.063 55.929 54.840 0.044 0.000 0.761 143 L CB -0.370 41.589 42.059 -0.167 0.000 0.921 143 L HN 0.039 nan 8.230 nan 0.000 0.444 144 D N 0.320 120.806 120.400 0.143 0.000 2.144 144 D HA -0.191 4.450 4.640 0.001 0.000 0.199 144 D C 2.226 178.602 176.300 0.127 0.000 0.984 144 D CA 1.417 55.499 54.000 0.138 0.000 0.834 144 D CB 0.215 41.067 40.800 0.086 0.000 0.955 144 D HN 0.270 nan 8.370 nan 0.000 0.465 145 S N -0.793 114.975 115.700 0.112 0.000 2.399 145 S HA -0.141 4.329 4.470 0.001 0.000 0.231 145 S C 2.129 176.916 174.600 0.310 0.000 1.022 145 S CA 1.007 59.266 58.200 0.099 0.000 0.983 145 S CB -0.598 62.502 63.200 -0.168 0.000 0.803 145 S HN 0.169 nan 8.310 nan 0.000 0.480 146 V N 3.201 123.332 119.914 0.361 0.000 2.307 146 V HA -0.138 3.982 4.120 0.001 0.000 0.245 146 V C 2.480 178.709 176.094 0.225 0.000 1.045 146 V CA 1.882 64.366 62.300 0.305 0.000 1.024 146 V CB -0.940 31.019 31.823 0.227 0.000 0.651 146 V HN 0.487 nan 8.190 nan 0.000 0.449 147 N N 0.183 119.007 118.700 0.206 0.000 2.166 147 N HA -0.198 4.542 4.740 0.001 0.000 0.186 147 N C 1.868 177.480 175.510 0.171 0.000 1.019 147 N CA 1.592 54.749 53.050 0.178 0.000 0.856 147 N CB -0.278 38.302 38.487 0.156 0.000 0.993 147 N HN 0.642 nan 8.380 nan 0.000 0.426 148 E N 1.280 121.568 120.200 0.147 0.000 2.058 148 E HA -0.210 4.140 4.350 0.001 0.000 0.194 148 E C 1.754 178.457 176.600 0.172 0.000 0.997 148 E CA 1.359 57.834 56.400 0.125 0.000 0.801 148 E CB -0.145 29.604 29.700 0.082 0.000 0.746 148 E HN 0.200 nan 8.360 nan 0.000 0.450 149 E N -0.468 119.841 120.200 0.182 0.000 2.106 149 E HA -0.090 4.260 4.350 0.001 0.000 0.192 149 E C 1.984 178.666 176.600 0.137 0.000 0.984 149 E CA 1.131 57.630 56.400 0.165 0.000 0.806 149 E CB -0.221 29.600 29.700 0.201 0.000 0.750 149 E HN 0.211 nan 8.360 nan 0.000 0.458 150 V N 0.272 120.275 119.914 0.149 0.000 2.343 150 V HA -0.246 3.874 4.120 0.001 0.000 0.247 150 V C 2.042 178.210 176.094 0.124 0.000 1.051 150 V CA 2.032 64.403 62.300 0.118 0.000 1.036 150 V CB -0.664 31.237 31.823 0.129 0.000 0.654 150 V HN 0.399 nan 8.190 nan 0.000 0.451 151 Y N 1.089 121.417 120.300 0.046 0.000 2.224 151 Y HA -0.236 4.315 4.550 0.001 0.000 0.289 151 Y C 2.632 178.547 175.900 0.024 0.000 1.146 151 Y CA 2.216 60.335 58.100 0.032 0.000 1.182 151 Y CB -0.148 38.331 38.460 0.032 0.000 0.983 151 Y HN 0.144 nan 8.280 nan 0.000 0.524 152 K N 0.267 120.785 120.400 0.197 0.000 2.103 152 K HA -0.210 4.110 4.320 0.001 0.000 0.207 152 K C 1.842 178.437 176.600 -0.009 0.000 1.048 152 K CA 2.109 58.457 56.287 0.102 0.000 0.930 152 K CB -0.357 32.203 32.500 0.099 0.000 0.716 152 K HN 0.461 nan 8.250 nan 0.000 0.444 153 I N 0.267 120.829 120.570 -0.013 0.000 2.277 153 I HA -0.185 3.985 4.170 0.001 0.000 0.243 153 I C 2.338 178.401 176.117 -0.090 0.000 1.094 153 I CA 1.554 62.827 61.300 -0.044 0.000 1.393 153 I CB -0.108 37.876 38.000 -0.026 0.000 1.078 153 I HN 0.349 nan 8.210 nan 0.000 0.417 154 T N -2.903 111.578 114.554 -0.121 0.000 3.015 154 T HA 0.259 4.609 4.350 0.001 0.000 0.250 154 T C 1.612 176.147 174.700 -0.275 0.000 1.057 154 T CA 0.502 62.512 62.100 -0.150 0.000 1.066 154 T CB 0.594 69.408 68.868 -0.089 0.000 0.959 154 T HN 0.455 nan 8.240 nan 0.000 0.488 155 G N 1.536 110.001 108.800 -0.557 0.000 2.153 155 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 155 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 155 G C -0.096 174.397 174.900 -0.679 0.000 0.994 155 G CA 0.611 45.164 45.100 -0.911 0.000 0.698 155 G HN 0.739 nan 8.290 nan 0.000 0.521 156 K N -1.039 119.138 120.400 -0.372 0.000 2.433 156 K HA 0.741 5.061 4.320 0.001 0.000 0.252 156 K C -0.492 176.206 176.600 0.163 0.000 1.015 156 K CA -0.862 55.410 56.287 -0.024 0.000 0.860 156 K CB 2.044 34.528 32.500 -0.027 0.000 1.359 156 K HN 0.134 nan 8.250 nan 0.000 0.452 157 Q N 1.595 121.489 119.800 0.156 0.000 2.331 157 Q HA 0.141 4.481 4.340 0.001 0.000 0.249 157 Q C -1.512 174.533 176.000 0.075 0.000 0.913 157 Q CA -0.463 55.425 55.803 0.140 0.000 0.874 157 Q CB 1.470 30.301 28.738 0.155 0.000 1.384 157 Q HN 0.553 nan 8.270 nan 0.000 0.427 158 D N 1.683 122.124 120.400 0.069 0.000 2.369 158 D HA 0.094 4.734 4.640 0.001 0.000 0.241 158 D C -0.016 176.276 176.300 -0.013 0.000 1.271 158 D CA 0.082 54.117 54.000 0.059 0.000 0.942 158 D CB 0.718 41.582 40.800 0.108 0.000 1.129 158 D HN 0.503 nan 8.370 nan 0.000 0.476 159 N N 0.175 118.852 118.700 -0.038 0.000 2.416 159 N HA 0.013 4.753 4.740 0.001 0.000 0.246 159 N C -0.349 174.899 175.510 -0.437 0.000 1.260 159 N CA -0.178 52.736 53.050 -0.228 0.000 0.897 159 N CB 0.293 38.643 38.487 -0.228 0.000 1.110 159 N HN 0.167 nan 8.380 nan 0.000 0.439 160 L N 3.100 123.994 121.223 -0.549 0.000 2.325 160 L HA 0.186 4.527 4.340 0.001 0.000 0.284 160 L C -0.624 175.940 176.870 -0.508 0.000 1.089 160 L CA 0.341 54.838 54.840 -0.573 0.000 0.836 160 L CB -0.808 40.690 42.059 -0.936 0.000 1.184 160 L HN 0.322 nan 8.230 nan 0.000 0.444 161 Y N 3.978 124.414 120.300 0.227 0.000 2.462 161 Y HA 0.697 5.248 4.550 0.001 0.000 0.346 161 Y C -0.307 175.886 175.900 0.489 0.000 0.976 161 Y CA -1.147 57.146 58.100 0.321 0.000 1.044 161 Y CB 2.057 40.666 38.460 0.249 0.000 1.230 161 Y HN 0.385 nan 8.280 nan 0.000 0.455 162 L N 3.441 124.961 121.223 0.494 0.000 2.408 162 L HA 0.721 5.062 4.340 0.001 0.000 0.268 162 L C -1.191 175.634 176.870 -0.075 0.000 0.986 162 L CA -0.818 54.157 54.840 0.225 0.000 0.820 162 L CB 1.977 43.987 42.059 -0.081 0.000 1.303 162 L HN 0.717 nan 8.230 nan 0.000 0.411 163 R N 5.132 125.550 120.500 -0.136 0.000 2.360 163 R HA 0.633 4.973 4.340 0.001 0.000 0.318 163 R C -2.633 173.658 176.300 -0.015 0.000 0.950 163 R CA -1.886 53.962 56.100 -0.420 0.000 0.837 163 R CB 1.680 31.407 30.300 -0.956 0.000 1.165 163 R HN 0.458 nan 8.270 nan 0.000 0.458 164 P HA 0.124 nan 4.420 nan 0.000 0.268 164 P C -2.531 174.819 177.300 0.084 0.000 1.204 164 P CA -1.178 61.947 63.100 0.041 0.000 0.768 164 P CB 0.402 32.170 31.700 0.114 0.000 0.842 165 P HA 0.012 nan 4.420 nan 0.000 0.264 165 P C 0.287 177.492 177.300 -0.158 0.000 1.183 165 P CA 0.430 63.233 63.100 -0.494 0.000 0.763 165 P CB 0.150 31.267 31.700 -0.971 0.000 0.807 166 R N 2.523 123.010 120.500 -0.022 0.000 4.000 166 R HA -0.247 4.093 4.340 0.001 0.000 0.348 166 R C 1.155 177.604 176.300 0.248 0.000 1.204 166 R CA 0.783 56.934 56.100 0.086 0.000 0.987 166 R CB -2.730 27.578 30.300 0.014 0.000 1.446 166 R HN 0.924 nan 8.270 nan 0.000 0.555 167 G N -0.489 108.537 108.800 0.377 0.000 2.168 167 G HA2 -0.337 3.623 3.960 0.001 0.000 0.257 167 G HA3 -0.337 3.623 3.960 0.001 0.000 0.257 167 G C 0.189 175.430 174.900 0.568 0.000 0.997 167 G CA 0.313 45.789 45.100 0.627 0.000 0.708 167 G HN 0.255 nan 8.290 nan 0.000 0.520 168 V N 1.023 121.160 119.914 0.371 0.000 2.465 168 V HA 0.794 4.914 4.120 0.001 0.000 0.279 168 V C 0.363 176.701 176.094 0.408 0.000 1.045 168 V CA 0.282 62.765 62.300 0.305 0.000 0.938 168 V CB 0.660 32.557 31.823 0.123 0.000 0.986 168 V HN 0.755 nan 8.190 nan 0.000 0.467 169 F N 2.016 122.045 119.950 0.132 0.000 3.016 169 F HA 0.949 5.476 4.527 0.000 0.000 0.324 169 F C -0.371 175.489 175.800 0.101 0.000 1.196 169 F CA -0.851 57.223 58.000 0.124 0.000 0.929 169 F CB 1.487 40.610 39.000 0.204 0.000 1.440 169 F HN 0.504 nan 8.300 nan 0.000 0.505 170 S N -1.508 114.252 115.700 0.100 0.000 2.611 170 S HA 0.299 4.769 4.470 0.001 0.000 0.268 170 S C 0.104 174.778 174.600 0.123 0.000 1.156 170 S CA -0.133 58.057 58.200 -0.015 0.000 0.817 170 S CB 1.517 64.753 63.200 0.060 0.000 1.122 170 S HN 1.030 nan 8.310 nan 0.000 0.466 171 E N 0.083 120.337 120.200 0.090 0.000 2.085 171 E HA -0.211 4.140 4.350 0.001 0.000 0.194 171 E C 1.705 178.265 176.600 -0.066 0.000 0.994 171 E CA 1.843 58.278 56.400 0.058 0.000 0.801 171 E CB -0.394 29.397 29.700 0.152 0.000 0.743 171 E HN 0.683 nan 8.360 nan 0.000 0.453 172 Y N 0.429 120.689 120.300 -0.065 0.000 2.128 172 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 172 Y C 2.009 177.861 175.900 -0.080 0.000 1.154 172 Y CA 1.763 59.824 58.100 -0.065 0.000 1.149 172 Y CB -0.554 37.891 38.460 -0.025 0.000 0.976 172 Y HN -0.071 nan 8.280 nan 0.000 0.505 173 V N 0.912 120.703 119.914 -0.205 0.000 2.343 173 V HA -0.328 3.792 4.120 0.001 0.000 0.247 173 V C 2.549 178.487 176.094 -0.259 0.000 1.051 173 V CA 2.077 64.203 62.300 -0.289 0.000 1.036 173 V CB -0.776 31.052 31.823 0.009 0.000 0.654 173 V HN 0.502 nan 8.190 nan 0.000 0.451 174 L N -0.324 120.769 121.223 -0.218 0.000 2.017 174 L HA -0.215 4.125 4.340 0.001 0.000 0.208 174 L C 2.611 179.201 176.870 -0.467 0.000 1.073 174 L CA 2.038 56.688 54.840 -0.318 0.000 0.745 174 L CB -0.634 41.195 42.059 -0.384 0.000 0.894 174 L HN 0.300 nan 8.230 nan 0.000 0.432 175 K N 0.166 120.155 120.400 -0.685 0.000 2.009 175 K HA -0.269 4.051 4.320 0.001 0.000 0.210 175 K C 2.117 178.609 176.600 -0.180 0.000 1.049 175 K CA 1.854 57.909 56.287 -0.387 0.000 0.929 175 K CB 0.015 32.383 32.500 -0.220 0.000 0.714 175 K HN 0.040 nan 8.250 nan 0.000 0.440 176 E N 0.210 120.239 120.200 -0.285 0.000 2.077 176 E HA -0.136 4.214 4.350 0.001 0.000 0.193 176 E C 1.780 178.298 176.600 -0.137 0.000 0.989 176 E CA 2.130 58.385 56.400 -0.242 0.000 0.800 176 E CB -0.316 29.092 29.700 -0.487 0.000 0.746 176 E HN 0.541 nan 8.360 nan 0.000 0.452 177 T N -1.786 112.679 114.554 -0.148 0.000 2.951 177 T HA -0.069 4.281 4.350 0.001 0.000 0.268 177 T C 1.919 176.663 174.700 0.074 0.000 1.073 177 T CA 1.247 63.322 62.100 -0.041 0.000 1.134 177 T CB -0.190 68.616 68.868 -0.104 0.000 0.884 177 T HN 0.142 nan 8.240 nan 0.000 0.479 178 K N 1.011 121.429 120.400 0.030 0.000 2.097 178 K HA 0.005 4.326 4.320 0.001 0.000 0.205 178 K C 2.675 179.316 176.600 0.069 0.000 1.050 178 K CA 0.715 57.049 56.287 0.079 0.000 0.938 178 K CB -0.168 32.406 32.500 0.123 0.000 0.718 178 K HN 0.250 nan 8.250 nan 0.000 0.442 179 R N 0.370 120.899 120.500 0.048 0.000 2.152 179 R HA -0.019 4.322 4.340 0.001 0.000 0.232 179 R C 1.740 178.067 176.300 0.045 0.000 1.117 179 R CA 0.985 57.111 56.100 0.042 0.000 0.981 179 R CB -0.034 30.282 30.300 0.028 0.000 0.870 179 R HN 0.248 nan 8.270 nan 0.000 0.451 180 L N -0.837 120.432 121.223 0.077 0.000 2.591 180 L HA 0.191 4.531 4.340 0.001 0.000 0.228 180 L C 1.048 177.958 176.870 0.067 0.000 1.133 180 L CA 0.504 55.412 54.840 0.113 0.000 0.880 180 L CB 0.560 42.745 42.059 0.210 0.000 1.033 180 L HN 0.521 nan 8.230 nan 0.000 0.450 181 G N -1.363 107.450 108.800 0.022 0.000 2.157 181 G HA2 -0.301 3.659 3.960 0.001 0.000 0.239 181 G HA3 -0.301 3.659 3.960 0.001 0.000 0.239 181 G C -0.079 174.698 174.900 -0.205 0.000 0.982 181 G CA -0.482 44.554 45.100 -0.106 0.000 0.650 181 G HN 0.231 nan 8.290 nan 0.000 0.527 182 Y N 0.003 120.278 120.300 -0.041 0.000 2.320 182 Y HA 0.639 5.189 4.550 0.000 0.000 0.324 182 Y C 0.665 176.543 175.900 -0.037 0.000 1.190 182 Y CA -0.578 57.491 58.100 -0.052 0.000 1.215 182 Y CB 1.417 39.855 38.460 -0.036 0.000 1.221 182 Y HN 0.133 nan 8.280 nan 0.000 0.486 183 Q N 1.381 121.259 119.800 0.129 0.000 2.314 183 Q HA 0.335 4.676 4.340 0.001 0.000 0.259 183 Q C -0.996 175.039 176.000 0.057 0.000 0.951 183 Q CA -0.382 55.503 55.803 0.137 0.000 0.909 183 Q CB 1.068 29.967 28.738 0.267 0.000 1.236 183 Q HN 0.644 nan 8.270 nan 0.000 0.444 184 T N 3.599 118.058 114.554 -0.159 0.000 2.749 184 T HA 0.401 4.751 4.350 0.001 0.000 0.295 184 T C -0.696 173.490 174.700 -0.856 0.000 0.936 184 T CA -0.395 61.426 62.100 -0.465 0.000 1.060 184 T CB 0.489 69.008 68.868 -0.581 0.000 0.904 184 T HN 0.371 nan 8.240 nan 0.000 0.500 185 V N 5.805 125.198 119.914 -0.869 0.000 2.347 185 V HA 0.434 4.554 4.120 0.001 0.000 0.280 185 V C -0.222 175.277 176.094 -0.992 0.000 1.021 185 V CA -0.647 61.041 62.300 -1.019 0.000 0.847 185 V CB 0.223 31.704 31.823 -0.571 0.000 0.990 185 V HN 0.708 nan 8.190 nan 0.000 0.444 186 F N 3.250 122.766 119.950 -0.723 0.000 2.465 186 F HA 0.760 5.288 4.527 0.001 0.000 0.200 186 F C 0.370 176.069 175.800 -0.168 0.000 0.882 186 F CA -0.402 57.144 58.000 -0.758 0.000 1.036 186 F CB 0.313 38.153 39.000 -1.934 0.000 2.209 186 F HN 0.613 nan 8.300 nan 0.000 0.669 187 W N -2.288 118.971 121.300 -0.068 0.000 2.982 187 W HA 0.476 5.136 4.660 0.000 0.000 0.344 187 W C -0.671 175.978 176.519 0.217 0.000 1.215 187 W CA -0.466 56.949 57.345 0.118 0.000 1.182 187 W CB 0.724 30.259 29.460 0.125 0.000 1.437 187 W HN 0.266 nan 8.180 nan 0.000 0.570 188 S N -0.528 115.382 115.700 0.350 0.000 2.733 188 S HA 0.502 4.973 4.470 0.001 0.000 0.247 188 S C -0.805 173.994 174.600 0.332 0.000 1.043 188 S CA -0.102 58.106 58.200 0.014 0.000 1.066 188 S CB 0.430 63.805 63.200 0.292 0.000 1.045 188 S HN 0.535 nan 8.310 nan 0.000 0.586 189 V N 1.472 121.704 119.914 0.530 0.000 2.711 189 V HA 0.870 4.991 4.120 0.001 0.000 0.304 189 V C -0.610 175.689 176.094 0.343 0.000 1.097 189 V CA -0.039 62.461 62.300 0.333 0.000 0.906 189 V CB 1.193 32.797 31.823 -0.364 0.000 1.015 189 V HN 0.657 nan 8.190 nan 0.000 0.427 190 A N 4.815 127.860 122.820 0.375 0.000 2.594 190 A HA 1.013 5.334 4.320 0.001 0.000 0.296 190 A C -1.445 176.260 177.584 0.201 0.000 1.061 190 A CA -0.510 51.610 52.037 0.138 0.000 0.689 190 A CB 1.747 20.812 19.000 0.107 0.000 1.280 190 A HN 1.424 nan 8.150 nan 0.000 0.406 191 F N -0.990 118.964 119.950 0.006 0.000 2.754 191 F HA 0.721 5.248 4.527 0.001 0.000 0.320 191 F C -0.618 175.246 175.800 0.107 0.000 1.156 191 F CA -1.411 56.522 58.000 -0.111 0.000 0.950 191 F CB 0.974 39.622 39.000 -0.586 0.000 1.388 191 F HN 0.246 nan 8.300 nan 0.000 0.485 192 V N 2.153 122.197 119.914 0.217 0.000 2.287 192 V HA 0.171 4.291 4.120 0.001 0.000 0.246 192 V C -0.418 175.598 176.094 -0.130 0.000 1.165 192 V CA 0.101 62.312 62.300 -0.149 0.000 1.088 192 V CB -0.740 30.932 31.823 -0.252 0.000 1.242 192 V HN 0.785 nan 8.190 nan 0.000 0.497 193 D N 2.977 123.261 120.400 -0.195 0.000 2.599 193 D HA 0.007 4.647 4.640 0.001 0.000 0.249 193 D C 0.655 176.943 176.300 -0.019 0.000 1.313 193 D CA -0.340 53.653 54.000 -0.011 0.000 0.815 193 D CB 0.070 40.900 40.800 0.050 0.000 1.077 193 D HN 0.672 nan 8.370 nan 0.000 0.492 194 W N 0.147 121.366 121.300 -0.135 0.000 2.714 194 W HA 0.407 5.067 4.660 0.001 0.000 0.353 194 W C -0.345 176.128 176.519 -0.077 0.000 0.999 194 W CA -0.667 56.532 57.345 -0.243 0.000 1.629 194 W CB 0.041 29.100 29.460 -0.668 0.000 1.106 194 W HN -0.238 nan 8.180 nan 0.000 0.545 195 K N 2.194 122.340 120.400 -0.424 0.000 2.250 195 K HA 0.122 4.442 4.320 0.001 0.000 0.285 195 K C 1.153 177.704 176.600 -0.082 0.000 1.097 195 K CA -0.447 55.666 56.287 -0.290 0.000 0.913 195 K CB 1.589 33.771 32.500 -0.529 0.000 1.179 195 K HN -0.164 nan 8.250 nan 0.000 0.462 196 I N 2.187 122.786 120.570 0.049 0.000 2.394 196 I HA -0.268 3.902 4.170 0.001 0.000 0.251 196 I C 1.680 177.812 176.117 0.026 0.000 1.136 196 I CA 1.563 62.908 61.300 0.075 0.000 1.425 196 I CB -0.935 37.139 38.000 0.124 0.000 1.079 196 I HN 0.668 nan 8.210 nan 0.000 0.425 197 N N 0.629 119.327 118.700 -0.003 0.000 2.461 197 N HA -0.111 4.629 4.740 0.001 0.000 0.188 197 N C 0.472 175.957 175.510 -0.042 0.000 1.134 197 N CA 0.187 53.228 53.050 -0.015 0.000 0.878 197 N CB -0.024 38.456 38.487 -0.011 0.000 0.972 197 N HN 0.167 nan 8.380 nan 0.000 0.456 198 N N 1.001 119.657 118.700 -0.073 0.000 2.785 198 N HA 0.039 4.779 4.740 0.001 0.000 0.224 198 N C -1.795 173.638 175.510 -0.128 0.000 1.448 198 N CA -0.333 52.655 53.050 -0.104 0.000 0.748 198 N CB 0.673 39.077 38.487 -0.139 0.000 1.385 198 N HN 0.159 nan 8.380 nan 0.000 0.538 199 Q N 1.613 121.370 119.800 -0.071 0.000 2.361 199 Q HA 0.219 4.559 4.340 0.001 0.000 0.250 199 Q C 0.542 176.505 176.000 -0.062 0.000 1.023 199 Q CA -0.036 55.734 55.803 -0.054 0.000 0.915 199 Q CB 1.315 30.058 28.738 0.009 0.000 1.238 199 Q HN 0.287 nan 8.270 nan 0.000 0.451 200 K N 1.610 121.943 120.400 -0.112 0.000 2.525 200 K HA 0.082 4.402 4.320 0.001 0.000 0.192 200 K C 0.696 177.303 176.600 0.013 0.000 1.029 200 K CA 0.344 56.568 56.287 -0.104 0.000 1.029 200 K CB 0.197 32.507 32.500 -0.318 0.000 0.814 200 K HN 0.864 nan 8.250 nan 0.000 0.503 201 G N 1.425 110.251 108.800 0.043 0.000 2.631 201 G HA2 -0.273 3.687 3.960 0.001 0.000 0.504 201 G HA3 -0.273 3.687 3.960 0.001 0.000 0.504 201 G C 0.096 175.063 174.900 0.113 0.000 1.306 201 G CA -0.115 45.022 45.100 0.062 0.000 0.897 201 G HN 0.106 nan 8.290 nan 0.000 0.520 202 K N 0.226 120.674 120.400 0.080 0.000 2.001 202 K HA -0.045 4.275 4.320 0.001 0.000 0.208 202 K C 2.549 179.230 176.600 0.135 0.000 1.048 202 K CA 1.816 58.159 56.287 0.093 0.000 0.932 202 K CB -0.280 32.242 32.500 0.036 0.000 0.715 202 K HN 0.486 nan 8.250 nan 0.000 0.437 203 K N -0.294 120.169 120.400 0.104 0.000 2.044 203 K HA -0.256 4.065 4.320 0.001 0.000 0.210 203 K C 2.173 178.858 176.600 0.142 0.000 1.049 203 K CA 1.834 58.190 56.287 0.115 0.000 0.927 203 K CB -0.379 32.163 32.500 0.071 0.000 0.713 203 K HN 0.210 nan 8.250 nan 0.000 0.443 204 Y N 0.733 121.063 120.300 0.049 0.000 2.081 204 Y HA -0.300 4.251 4.550 0.001 0.000 0.280 204 Y C 2.071 177.992 175.900 0.035 0.000 1.163 204 Y CA 2.060 60.182 58.100 0.037 0.000 1.135 204 Y CB -0.563 37.946 38.460 0.082 0.000 0.970 204 Y HN 0.206 nan 8.280 nan 0.000 0.498 205 A N -0.845 122.088 122.820 0.187 0.000 1.873 205 A HA -0.215 4.105 4.320 0.001 0.000 0.215 205 A C 2.168 179.683 177.584 -0.115 0.000 1.186 205 A CA 1.522 53.597 52.037 0.063 0.000 0.616 205 A CB -1.629 17.610 19.000 0.399 0.000 0.823 205 A HN 0.721 nan 8.150 nan 0.000 0.442 206 Y N 1.301 121.564 120.300 -0.062 0.000 2.097 206 Y HA -0.275 4.276 4.550 0.000 0.000 0.282 206 Y C 1.887 177.707 175.900 -0.133 0.000 1.152 206 Y CA 2.252 60.318 58.100 -0.056 0.000 1.136 206 Y CB -0.269 38.181 38.460 -0.016 0.000 0.975 206 Y HN 0.343 nan 8.280 nan 0.000 0.498 207 D N -0.837 119.495 120.400 -0.114 0.000 2.149 207 D HA -0.202 4.439 4.640 0.001 0.000 0.198 207 D C 2.114 178.144 176.300 -0.450 0.000 0.990 207 D CA 1.688 55.521 54.000 -0.279 0.000 0.839 207 D CB -0.483 40.179 40.800 -0.231 0.000 0.948 207 D HN 0.540 nan 8.370 nan 0.000 0.460 208 H N -0.296 118.422 119.070 -0.587 0.000 2.389 208 H HA 0.051 4.608 4.556 0.001 0.000 0.299 208 H C 2.226 177.244 175.328 -0.517 0.000 1.081 208 H CA 0.757 56.396 56.048 -0.681 0.000 1.345 208 H CB -0.071 28.916 29.762 -1.290 0.000 1.393 208 H HN 0.219 nan 8.280 nan 0.000 0.520 209 M N -0.342 119.040 119.600 -0.363 0.000 2.229 209 M HA -0.127 4.353 4.480 0.001 0.000 0.264 209 M C 1.920 178.185 176.300 -0.058 0.000 1.063 209 M CA 0.865 56.116 55.300 -0.081 0.000 1.114 209 M CB 0.140 32.797 32.600 0.094 0.000 1.387 209 M HN 0.130 nan 8.290 nan 0.000 0.420 210 I N 0.275 120.688 120.570 -0.261 0.000 2.235 210 I HA -0.169 4.001 4.170 0.001 0.000 0.241 210 I C 2.132 178.260 176.117 0.018 0.000 1.085 210 I CA 1.495 62.678 61.300 -0.195 0.000 1.378 210 I CB -1.116 36.664 38.000 -0.366 0.000 1.076 210 I HN 0.238 nan 8.210 nan 0.000 0.415 211 K N 0.568 120.945 120.400 -0.039 0.000 2.057 211 K HA -0.159 4.161 4.320 0.001 0.000 0.207 211 K C 1.907 178.538 176.600 0.053 0.000 1.049 211 K CA 1.218 57.517 56.287 0.021 0.000 0.931 211 K CB -0.100 32.337 32.500 -0.106 0.000 0.714 211 K HN 0.421 nan 8.250 nan 0.000 0.440 212 Q N 0.175 120.006 119.800 0.052 0.000 2.444 212 Q HA 0.126 4.466 4.340 0.001 0.000 0.206 212 Q C 0.084 176.245 176.000 0.267 0.000 0.948 212 Q CA -0.267 55.611 55.803 0.124 0.000 0.946 212 Q CB 0.381 29.161 28.738 0.070 0.000 1.027 212 Q HN 0.207 nan 8.270 nan 0.000 0.513 213 A N 2.691 125.669 122.820 0.263 0.000 2.531 213 A HA 0.094 4.415 4.320 0.001 0.000 0.236 213 A C -0.072 177.745 177.584 0.389 0.000 1.062 213 A CA 0.309 52.462 52.037 0.193 0.000 0.760 213 A CB -0.074 18.873 19.000 -0.088 0.000 0.995 213 A HN 0.424 nan 8.150 nan 0.000 0.501 214 H N -0.770 118.440 119.070 0.234 0.000 3.068 214 H HA 0.445 5.001 4.556 0.000 0.000 0.342 214 H C -3.450 172.058 175.328 0.299 0.000 1.284 214 H CA -2.161 54.065 56.048 0.296 0.000 1.181 214 H CB 0.514 30.409 29.762 0.221 0.000 1.898 214 H HN 0.305 nan 8.280 nan 0.000 0.540 215 P HA 0.112 nan 4.420 nan 0.000 0.264 215 P C 1.035 178.472 177.300 0.229 0.000 1.193 215 P CA 2.485 65.728 63.100 0.238 0.000 0.763 215 P CB 0.354 32.133 31.700 0.132 0.000 0.810 216 G N 2.277 111.175 108.800 0.164 0.000 2.179 216 G HA2 -0.223 3.737 3.960 0.001 0.000 0.260 216 G HA3 -0.223 3.737 3.960 0.001 0.000 0.260 216 G C 0.468 175.551 174.900 0.304 0.000 0.977 216 G CA -0.042 45.220 45.100 0.270 0.000 0.641 216 G HN 0.840 nan 8.290 nan 0.000 0.533 217 A N 0.027 122.890 122.820 0.071 0.000 2.540 217 A HA 0.555 4.875 4.320 0.001 0.000 0.239 217 A C 0.520 178.284 177.584 0.300 0.000 1.061 217 A CA 0.505 52.520 52.037 -0.037 0.000 0.758 217 A CB 0.141 18.791 19.000 -0.584 0.000 0.991 217 A HN 0.842 nan 8.150 nan 0.000 0.502 218 I N 3.244 124.030 120.570 0.360 0.000 2.330 218 I HA 0.198 4.368 4.170 0.001 0.000 0.286 218 I C -0.966 175.406 176.117 0.425 0.000 1.025 218 I CA -0.399 61.125 61.300 0.374 0.000 1.197 218 I CB 0.626 38.796 38.000 0.282 0.000 1.358 218 I HN 0.558 nan 8.210 nan 0.000 0.467 219 Y N 6.221 126.569 120.300 0.080 0.000 2.319 219 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 219 Y C 0.036 175.861 175.900 -0.125 0.000 1.133 219 Y CA -0.611 57.501 58.100 0.019 0.000 1.265 219 Y CB 1.148 39.576 38.460 -0.054 0.000 1.218 219 Y HN 0.410 nan 8.280 nan 0.000 0.508 220 L N 5.714 126.889 121.223 -0.080 0.000 2.319 220 L HA 0.607 4.948 4.340 0.001 0.000 0.281 220 L C -1.653 174.925 176.870 -0.486 0.000 1.005 220 L CA -0.308 54.294 54.840 -0.398 0.000 0.828 220 L CB 0.429 42.048 42.059 -0.733 0.000 1.227 220 L HN 0.552 nan 8.230 nan 0.000 0.415 221 L N 3.593 124.473 121.223 -0.572 0.000 2.333 221 L HA 0.579 4.920 4.340 0.001 0.000 0.263 221 L C -0.966 175.652 176.870 -0.420 0.000 1.014 221 L CA -0.925 53.647 54.840 -0.447 0.000 0.820 221 L CB 2.230 44.116 42.059 -0.288 0.000 1.352 221 L HN 0.592 nan 8.230 nan 0.000 0.421 222 H N -1.289 117.771 119.070 -0.017 0.000 2.676 222 H HA 0.433 4.989 4.556 0.000 0.000 0.352 222 H C 0.092 175.508 175.328 0.147 0.000 1.193 222 H CA -0.336 55.748 56.048 0.060 0.000 1.243 222 H CB 1.764 31.553 29.762 0.046 0.000 1.751 222 H HN 0.605 nan 8.280 nan 0.000 0.567 223 T N -1.694 112.997 114.554 0.229 0.000 3.252 223 T HA 0.125 4.475 4.350 0.001 0.000 0.286 223 T C 0.842 175.681 174.700 0.232 0.000 1.013 223 T CA 0.213 62.433 62.100 0.199 0.000 0.914 223 T CB -0.667 68.274 68.868 0.122 0.000 1.131 223 T HN 0.384 nan 8.240 nan 0.000 0.529 224 V N -2.718 117.320 119.914 0.206 0.000 3.644 224 V HA 0.448 4.568 4.120 0.001 0.000 0.267 224 V C 0.859 177.156 176.094 0.338 0.000 1.277 224 V CA -0.260 62.191 62.300 0.251 0.000 1.096 224 V CB 0.007 31.876 31.823 0.076 0.000 0.828 224 V HN 0.359 nan 8.190 nan 0.000 0.446 225 S N 1.188 117.005 115.700 0.194 0.000 2.554 225 S HA 0.454 4.925 4.470 0.001 0.000 0.278 225 S C 0.249 174.772 174.600 -0.128 0.000 1.242 225 S CA -0.697 57.564 58.200 0.101 0.000 1.051 225 S CB 0.876 64.124 63.200 0.081 0.000 0.986 225 S HN 0.679 nan 8.310 nan 0.000 0.502 226 R N 2.527 122.975 120.500 -0.087 0.000 2.481 226 R HA -0.095 4.246 4.340 0.001 0.000 0.291 226 R C -0.370 175.766 176.300 -0.273 0.000 0.934 226 R CA 1.036 56.993 56.100 -0.237 0.000 1.116 226 R CB -0.265 30.028 30.300 -0.011 0.000 0.895 226 R HN 0.773 nan 8.270 nan 0.000 0.410 227 D N 1.252 121.401 120.400 -0.418 0.000 3.059 227 D HA -0.269 4.371 4.640 0.001 0.000 0.220 227 D C 0.870 177.101 176.300 -0.116 0.000 1.169 227 D CA 1.503 55.382 54.000 -0.203 0.000 0.902 227 D CB -1.081 39.682 40.800 -0.062 0.000 1.116 227 D HN 0.886 nan 8.370 nan 0.000 0.417 228 N N 0.168 118.770 118.700 -0.163 0.000 2.223 228 N HA -0.166 4.574 4.740 0.001 0.000 0.185 228 N C 1.794 177.348 175.510 0.073 0.000 1.016 228 N CA 1.523 54.589 53.050 0.027 0.000 0.863 228 N CB -0.260 38.273 38.487 0.076 0.000 0.983 228 N HN 0.328 nan 8.380 nan 0.000 0.429 229 A N 1.159 123.991 122.820 0.021 0.000 1.898 229 A HA -0.108 4.212 4.320 0.001 0.000 0.216 229 A C 2.097 179.729 177.584 0.080 0.000 1.181 229 A CA 1.395 53.477 52.037 0.075 0.000 0.620 229 A CB -0.473 18.572 19.000 0.074 0.000 0.819 229 A HN 0.319 nan 8.150 nan 0.000 0.442 230 E N 0.158 120.388 120.200 0.050 0.000 2.072 230 E HA -0.010 4.340 4.350 0.001 0.000 0.191 230 E C 2.225 178.876 176.600 0.085 0.000 0.985 230 E CA 1.292 57.726 56.400 0.056 0.000 0.801 230 E CB -0.461 29.254 29.700 0.025 0.000 0.750 230 E HN 0.570 nan 8.360 nan 0.000 0.452 231 A N 0.665 123.551 122.820 0.109 0.000 1.902 231 A HA -0.162 4.158 4.320 0.001 0.000 0.217 231 A C 2.168 179.884 177.584 0.220 0.000 1.181 231 A CA 1.372 53.522 52.037 0.188 0.000 0.623 231 A CB -0.689 18.441 19.000 0.218 0.000 0.818 231 A HN 0.283 nan 8.150 nan 0.000 0.443 232 L N 0.173 121.501 121.223 0.176 0.000 2.046 232 L HA -0.158 4.182 4.340 0.001 0.000 0.208 232 L C 1.994 178.907 176.870 0.071 0.000 1.077 232 L CA 2.705 57.627 54.840 0.138 0.000 0.747 232 L CB -0.589 41.566 42.059 0.160 0.000 0.896 232 L HN 0.463 nan 8.230 nan 0.000 0.432 233 D N -0.543 119.922 120.400 0.108 0.000 2.104 233 D HA -0.223 4.418 4.640 0.001 0.000 0.194 233 D C 1.692 178.061 176.300 0.116 0.000 0.994 233 D CA 1.598 55.688 54.000 0.149 0.000 0.830 233 D CB -0.074 40.828 40.800 0.170 0.000 0.959 233 D HN 0.400 nan 8.370 nan 0.000 0.452 234 D N -0.185 120.297 120.400 0.137 0.000 2.117 234 D HA -0.067 4.573 4.640 0.001 0.000 0.197 234 D C 1.955 178.432 176.300 0.295 0.000 0.987 234 D CA 1.448 55.548 54.000 0.167 0.000 0.829 234 D CB -0.500 40.329 40.800 0.048 0.000 0.961 234 D HN 0.307 nan 8.370 nan 0.000 0.460 235 A N 0.610 123.605 122.820 0.292 0.000 1.902 235 A HA -0.124 4.197 4.320 0.001 0.000 0.217 235 A C 2.369 179.958 177.584 0.010 0.000 1.181 235 A CA 0.875 52.988 52.037 0.127 0.000 0.623 235 A CB -0.678 18.348 19.000 0.043 0.000 0.818 235 A HN 0.187 nan 8.150 nan 0.000 0.443 236 I N -0.499 119.967 120.570 -0.173 0.000 2.179 236 I HA -0.227 3.944 4.170 0.001 0.000 0.242 236 I C 2.629 178.610 176.117 -0.227 0.000 1.088 236 I CA 1.727 62.773 61.300 -0.424 0.000 1.357 236 I CB -0.765 36.644 38.000 -0.985 0.000 1.051 236 I HN 0.259 nan 8.210 nan 0.000 0.409 237 T N 0.429 114.862 114.554 -0.202 0.000 2.635 237 T HA -0.212 4.138 4.350 0.001 0.000 0.267 237 T C 1.475 176.228 174.700 0.088 0.000 1.040 237 T CA 1.913 64.026 62.100 0.022 0.000 1.156 237 T CB -0.353 68.591 68.868 0.127 0.000 0.863 237 T HN 0.324 nan 8.240 nan 0.000 0.430 238 D N 0.843 121.316 120.400 0.122 0.000 2.183 238 D HA 0.062 4.703 4.640 0.001 0.000 0.203 238 D C 2.134 178.506 176.300 0.121 0.000 0.969 238 D CA 0.481 54.563 54.000 0.137 0.000 0.842 238 D CB -0.404 40.520 40.800 0.207 0.000 0.957 238 D HN 0.303 nan 8.370 nan 0.000 0.484 239 L N 0.478 121.776 121.223 0.125 0.000 2.141 239 L HA -0.114 4.226 4.340 0.001 0.000 0.209 239 L C 2.335 179.338 176.870 0.222 0.000 1.094 239 L CA 1.017 55.947 54.840 0.150 0.000 0.763 239 L CB -0.147 41.969 42.059 0.095 0.000 0.908 239 L HN -0.047 nan 8.230 nan 0.000 0.437 240 K N 0.202 120.740 120.400 0.230 0.000 2.057 240 K HA -0.225 4.095 4.320 0.001 0.000 0.206 240 K C 2.153 178.818 176.600 0.109 0.000 1.050 240 K CA 1.282 57.682 56.287 0.188 0.000 0.935 240 K CB -0.059 32.552 32.500 0.186 0.000 0.715 240 K HN 0.074 nan 8.250 nan 0.000 0.439 241 K N 1.275 121.736 120.400 0.100 0.000 2.152 241 K HA -0.190 4.131 4.320 0.001 0.000 0.206 241 K C 1.838 178.466 176.600 0.046 0.000 1.048 241 K CA 1.421 57.749 56.287 0.068 0.000 0.933 241 K CB 0.136 32.680 32.500 0.073 0.000 0.721 241 K HN 0.163 nan 8.250 nan 0.000 0.447 242 Q N -1.608 118.231 119.800 0.064 0.000 2.435 242 Q HA 0.051 4.391 4.340 0.001 0.000 0.207 242 Q C 0.696 176.654 176.000 -0.069 0.000 0.956 242 Q CA 0.690 56.507 55.803 0.023 0.000 0.917 242 Q CB 0.694 29.484 28.738 0.087 0.000 0.997 242 Q HN 0.578 nan 8.270 nan 0.000 0.497 243 G N -0.423 108.344 108.800 -0.056 0.000 2.168 243 G HA2 -0.236 3.724 3.960 0.001 0.000 0.197 243 G HA3 -0.236 3.724 3.960 0.001 0.000 0.197 243 G C -0.467 174.289 174.900 -0.240 0.000 0.997 243 G CA -0.604 44.409 45.100 -0.145 0.000 0.658 243 G HN 0.218 nan 8.290 nan 0.000 0.513 244 Y N 1.048 121.243 120.300 -0.174 0.000 2.304 244 Y HA 0.606 5.156 4.550 0.001 0.000 0.327 244 Y C 1.078 176.769 175.900 -0.349 0.000 1.209 244 Y CA 0.480 58.385 58.100 -0.325 0.000 1.299 244 Y CB 1.558 39.724 38.460 -0.490 0.000 1.249 244 Y HN 0.034 nan 8.280 nan 0.000 0.519 245 T N 4.002 118.406 114.554 -0.251 0.000 2.841 245 T HA 0.462 4.813 4.350 0.001 0.000 0.283 245 T C -1.215 173.229 174.700 -0.426 0.000 1.000 245 T CA -0.638 61.339 62.100 -0.205 0.000 0.977 245 T CB 0.291 69.085 68.868 -0.124 0.000 0.979 245 T HN 0.197 nan 8.240 nan 0.000 0.446 246 F N 2.932 122.808 119.950 -0.124 0.000 2.405 246 F HA 0.529 5.056 4.527 0.001 0.000 0.355 246 F C 0.876 176.586 175.800 -0.150 0.000 1.121 246 F CA -0.684 57.206 58.000 -0.185 0.000 1.112 246 F CB 1.043 39.957 39.000 -0.144 0.000 1.126 246 F HN 0.194 nan 8.300 nan 0.000 0.481 247 K N 1.021 121.356 120.400 -0.108 0.000 2.352 247 K HA 0.637 4.957 4.320 0.001 0.000 0.240 247 K C -0.425 176.280 176.600 0.175 0.000 1.017 247 K CA -1.059 55.233 56.287 0.008 0.000 0.851 247 K CB 2.100 34.580 32.500 -0.033 0.000 1.261 247 K HN 0.626 nan 8.250 nan 0.000 0.451 248 S N 0.060 115.888 115.700 0.213 0.000 2.693 248 S HA 0.256 4.727 4.470 0.001 0.000 0.276 248 S C 1.272 175.997 174.600 0.209 0.000 1.192 248 S CA -0.710 57.612 58.200 0.203 0.000 0.994 248 S CB 0.466 63.743 63.200 0.129 0.000 1.012 248 S HN 0.478 nan 8.310 nan 0.000 0.550 249 I N 0.991 121.593 120.570 0.054 0.000 2.394 249 I HA -0.103 4.067 4.170 0.001 0.000 0.251 249 I C 1.693 177.771 176.117 -0.065 0.000 1.136 249 I CA 1.183 62.417 61.300 -0.109 0.000 1.425 249 I CB -1.391 36.406 38.000 -0.337 0.000 1.079 249 I HN 0.680 nan 8.210 nan 0.000 0.425 250 D N 0.975 121.402 120.400 0.046 0.000 2.144 250 D HA -0.156 4.485 4.640 0.001 0.000 0.200 250 D C 1.722 178.119 176.300 0.161 0.000 0.978 250 D CA 1.039 55.144 54.000 0.175 0.000 0.833 250 D CB -0.055 40.850 40.800 0.175 0.000 0.961 250 D HN 0.296 nan 8.370 nan 0.000 0.470 251 D N 0.651 121.132 120.400 0.135 0.000 2.097 251 D HA -0.129 4.512 4.640 0.001 0.000 0.195 251 D C 2.292 178.684 176.300 0.153 0.000 0.989 251 D CA 0.237 54.331 54.000 0.155 0.000 0.827 251 D CB -0.394 40.503 40.800 0.162 0.000 0.966 251 D HN 0.211 nan 8.370 nan 0.000 0.456 252 L N 0.152 121.423 121.223 0.079 0.000 2.012 252 L HA -0.212 4.129 4.340 0.001 0.000 0.210 252 L C 2.311 179.079 176.870 -0.169 0.000 1.073 252 L CA 1.195 55.951 54.840 -0.141 0.000 0.748 252 L CB -0.076 41.630 42.059 -0.588 0.000 0.891 252 L HN -0.028 nan 8.230 nan 0.000 0.431 253 M N -1.331 118.216 119.600 -0.088 0.000 2.099 253 M HA -0.222 4.258 4.480 0.001 0.000 0.262 253 M C 2.303 178.614 176.300 0.019 0.000 1.067 253 M CA 1.748 57.021 55.300 -0.044 0.000 1.124 253 M CB -1.215 31.469 32.600 0.140 0.000 1.353 253 M HN 0.289 nan 8.290 nan 0.000 0.410 254 F N 1.411 121.355 119.950 -0.009 0.000 2.146 254 F HA -0.175 4.353 4.527 0.000 0.000 0.298 254 F C 2.269 178.061 175.800 -0.014 0.000 1.096 254 F CA 1.594 59.594 58.000 -0.001 0.000 1.275 254 F CB -0.065 38.947 39.000 0.019 0.000 1.008 254 F HN 0.247 nan 8.300 nan 0.000 0.480 255 E N 0.343 120.668 120.200 0.207 0.000 2.110 255 E HA -0.260 4.091 4.350 0.001 0.000 0.193 255 E C 2.116 178.708 176.600 -0.013 0.000 0.988 255 E CA 1.559 58.029 56.400 0.117 0.000 0.804 255 E CB -0.243 29.528 29.700 0.118 0.000 0.745 255 E HN 0.538 nan 8.360 nan 0.000 0.458 256 K N 1.021 121.380 120.400 -0.067 0.000 2.148 256 K HA -0.158 4.162 4.320 0.001 0.000 0.204 256 K C 1.951 178.475 176.600 -0.126 0.000 1.050 256 K CA 1.384 57.608 56.287 -0.105 0.000 0.942 256 K CB -0.020 32.386 32.500 -0.158 0.000 0.724 256 K HN -0.113 nan 8.250 nan 0.000 0.446 257 E N 1.470 121.563 120.200 -0.177 0.000 2.171 257 E HA -0.193 4.158 4.350 0.001 0.000 0.197 257 E C 1.926 178.402 176.600 -0.207 0.000 0.997 257 E CA 2.120 58.384 56.400 -0.226 0.000 0.810 257 E CB -0.126 29.347 29.700 -0.378 0.000 0.738 257 E HN 0.609 nan 8.360 nan 0.000 0.467 258 M N -1.972 117.516 119.600 -0.187 0.000 2.224 258 M HA 0.378 4.859 4.480 0.001 0.000 0.253 258 M C 1.376 177.633 176.300 -0.071 0.000 1.115 258 M CA 1.344 56.574 55.300 -0.117 0.000 1.168 258 M CB -0.040 32.520 32.600 -0.067 0.000 1.288 258 M HN 0.000 nan 8.290 nan 0.000 0.446 259 R N 0.000 120.469 120.500 -0.051 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