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 1eoi_1_A DATA FIRST_RESID 7 DATA SEQUENCE GNDTTTKPDL YYLKNSEAIN SLALLPPPPA VGSIAFLNDQ AMYEQGRLLR DATA SEQUENCE NTERGKLAAE DANLSSGGVA NAFSGAFGSP ITEKDAPALH KLLTNMIEDA DATA SEQUENCE GDLATRSAKD HYMRIRPFAF YGVSTcNTTE QDKLSKNGSY PSGHTSIGWA DATA SEQUENCE TALVLAEINP QRQNEILKRG YELGQSRVIc GYHWQSDVDA ARVVGSAVVA DATA SEQUENCE TLHTNPAFQQ QLQKAKAEFA QH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.866 174.900 -0.057 0.000 0.946 7 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 8 N N 0.257 118.906 118.700 -0.084 0.000 2.364 8 N HA 0.555 5.295 4.740 -0.000 0.000 0.264 8 N C -0.541 174.640 175.510 -0.549 0.000 1.263 8 N CA 0.404 53.303 53.050 -0.251 0.000 0.959 8 N CB 0.860 39.218 38.487 -0.214 0.000 1.204 8 N HN 0.822 nan 8.380 nan 0.000 0.550 9 D N -2.499 117.342 120.400 -0.932 0.000 3.213 9 D HA -0.046 4.594 4.640 -0.000 0.000 0.357 9 D C 0.073 175.877 176.300 -0.826 0.000 1.446 9 D CA -0.482 52.825 54.000 -1.154 0.000 0.893 9 D CB 0.036 40.606 40.800 -0.383 0.000 1.466 9 D HN 0.289 nan 8.370 nan 0.000 0.541 10 T N -1.169 113.216 114.554 -0.283 0.000 3.025 10 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 10 T C 1.277 175.936 174.700 -0.069 0.000 1.126 10 T CA 2.462 64.532 62.100 -0.050 0.000 1.105 10 T CB -0.607 68.304 68.868 0.072 0.000 0.884 10 T HN 0.499 nan 8.240 nan 0.000 0.522 11 T N -0.504 113.982 114.554 -0.112 0.000 2.978 11 T HA -0.031 4.319 4.350 -0.000 0.000 0.262 11 T C 2.239 176.892 174.700 -0.078 0.000 1.063 11 T CA 1.390 63.447 62.100 -0.072 0.000 1.140 11 T CB -0.447 68.383 68.868 -0.063 0.000 0.886 11 T HN 0.554 nan 8.240 nan 0.000 0.470 12 T N 0.074 114.553 114.554 -0.127 0.000 3.039 12 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 12 T C 0.709 175.369 174.700 -0.066 0.000 1.052 12 T CA -0.072 61.971 62.100 -0.094 0.000 1.125 12 T CB -0.001 68.802 68.868 -0.109 0.000 0.908 12 T HN 0.292 nan 8.240 nan 0.000 0.473 13 K N 1.942 122.293 120.400 -0.083 0.000 2.895 13 K HA 0.281 4.601 4.320 -0.000 0.000 0.191 13 K C -2.881 173.774 176.600 0.092 0.000 1.117 13 K CA -1.488 54.813 56.287 0.024 0.000 0.988 13 K CB 1.931 34.490 32.500 0.098 0.000 1.181 13 K HN 0.137 nan 8.250 nan 0.000 0.598 14 P HA -0.066 nan 4.420 nan 0.000 0.258 14 P C -0.292 176.993 177.300 -0.026 0.000 1.319 14 P CA 0.560 63.672 63.100 0.021 0.000 0.785 14 P CB 0.112 31.816 31.700 0.007 0.000 1.252 15 D N -0.629 119.771 120.400 -0.001 0.000 2.379 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 15 D C 1.089 177.340 176.300 -0.082 0.000 1.065 15 D CA 0.143 54.118 54.000 -0.042 0.000 0.848 15 D CB -0.029 40.766 40.800 -0.007 0.000 0.949 15 D HN 0.264 nan 8.370 nan 0.000 0.509 16 L N -1.514 119.682 121.223 -0.045 0.000 3.386 16 L HA 0.326 4.666 4.340 -0.000 0.000 0.307 16 L C -0.794 175.864 176.870 -0.354 0.000 1.235 16 L CA -0.393 54.338 54.840 -0.182 0.000 1.056 16 L CB 0.293 42.255 42.059 -0.162 0.000 1.453 16 L HN -0.174 nan 8.230 nan 0.000 0.615 17 Y N -2.695 117.479 120.300 -0.211 0.000 2.588 17 Y HA 0.454 5.004 4.550 -0.000 0.000 0.343 17 Y C -0.138 175.622 175.900 -0.235 0.000 1.065 17 Y CA -0.694 57.313 58.100 -0.156 0.000 1.038 17 Y CB 1.743 40.166 38.460 -0.062 0.000 1.297 17 Y HN -0.200 nan 8.280 nan 0.000 0.467 18 Y N -0.402 120.002 120.300 0.173 0.000 2.652 18 Y HA 0.366 4.916 4.550 0.000 0.000 0.274 18 Y C -0.003 175.953 175.900 0.092 0.000 1.148 18 Y CA -0.242 57.923 58.100 0.108 0.000 1.219 18 Y CB 0.563 39.071 38.460 0.078 0.000 1.337 18 Y HN 0.298 nan 8.280 nan 0.000 0.490 19 L N 1.121 122.502 121.223 0.263 0.000 2.439 19 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 19 L C -0.173 176.769 176.870 0.120 0.000 1.129 19 L CA -0.599 54.338 54.840 0.162 0.000 0.803 19 L CB 0.803 42.936 42.059 0.125 0.000 1.161 19 L HN -0.176 nan 8.230 nan 0.000 0.462 20 K N 0.814 121.253 120.400 0.066 0.000 2.156 20 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 20 K C 0.284 176.894 176.600 0.017 0.000 0.955 20 K CA -0.914 55.383 56.287 0.017 0.000 0.855 20 K CB 1.128 33.635 32.500 0.012 0.000 1.101 20 K HN 0.403 nan 8.250 nan 0.000 0.434 21 N N 0.909 119.601 118.700 -0.013 0.000 2.242 21 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 21 N C 1.266 176.784 175.510 0.013 0.000 1.005 21 N CA 1.732 54.782 53.050 0.001 0.000 0.877 21 N CB -0.223 38.254 38.487 -0.017 0.000 0.983 21 N HN 0.522 nan 8.380 nan 0.000 0.439 22 S N 0.907 116.614 115.700 0.010 0.000 2.371 22 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 22 S C 1.167 175.779 174.600 0.020 0.000 1.029 22 S CA 0.658 58.866 58.200 0.013 0.000 0.978 22 S CB -0.289 62.917 63.200 0.010 0.000 0.833 22 S HN 0.495 nan 8.310 nan 0.000 0.466 23 E N 1.905 122.121 120.200 0.027 0.000 2.320 23 E HA 0.516 4.866 4.350 -0.000 0.000 0.189 23 E C 0.162 176.781 176.600 0.032 0.000 1.100 23 E CA -0.142 56.275 56.400 0.030 0.000 1.009 23 E CB -0.052 29.670 29.700 0.036 0.000 1.145 23 E HN 0.523 nan 8.360 nan 0.000 0.454 24 A N 1.175 124.015 122.820 0.034 0.000 2.294 24 A HA 0.543 4.863 4.320 -0.000 0.000 0.330 24 A C 0.057 177.658 177.584 0.028 0.000 1.133 24 A CA -0.762 51.297 52.037 0.037 0.000 0.836 24 A CB 0.634 19.664 19.000 0.050 0.000 1.190 24 A HN 0.194 nan 8.150 nan 0.000 0.492 25 I N 1.180 121.766 120.570 0.027 0.000 2.696 25 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 25 I C 0.666 176.798 176.117 0.026 0.000 1.129 25 I CA -0.103 61.211 61.300 0.023 0.000 1.410 25 I CB 0.454 38.467 38.000 0.021 0.000 1.399 25 I HN 0.624 nan 8.210 nan 0.000 0.579 26 N N 4.132 122.845 118.700 0.022 0.000 2.968 26 N HA 0.023 4.763 4.740 -0.000 0.000 0.271 26 N C 1.056 176.583 175.510 0.029 0.000 1.174 26 N CA -0.167 52.896 53.050 0.022 0.000 1.096 26 N CB 0.647 39.143 38.487 0.014 0.000 1.403 26 N HN 0.667 nan 8.380 nan 0.000 0.522 27 S N 1.392 117.114 115.700 0.036 0.000 2.380 27 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 27 S C 1.873 176.519 174.600 0.077 0.000 1.043 27 S CA 0.745 58.970 58.200 0.041 0.000 1.038 27 S CB -0.174 63.051 63.200 0.042 0.000 0.872 27 S HN 0.507 nan 8.310 nan 0.000 0.456 28 L N 1.802 123.076 121.223 0.084 0.000 2.141 28 L HA 0.178 4.518 4.340 -0.000 0.000 0.209 28 L C 2.325 179.231 176.870 0.059 0.000 1.094 28 L CA 1.594 56.494 54.840 0.099 0.000 0.763 28 L CB -0.989 41.052 42.059 -0.030 0.000 0.908 28 L HN 0.312 nan 8.230 nan 0.000 0.437 29 A N -1.230 121.607 122.820 0.028 0.000 2.030 29 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 29 A C 2.066 179.671 177.584 0.036 0.000 1.164 29 A CA 1.072 53.121 52.037 0.019 0.000 0.697 29 A CB -0.566 18.436 19.000 0.004 0.000 0.827 29 A HN 0.456 nan 8.150 nan 0.000 0.457 30 L N -0.762 120.485 121.223 0.040 0.000 2.102 30 L HA 0.270 4.610 4.340 -0.000 0.000 0.202 30 L C 0.418 177.315 176.870 0.046 0.000 1.076 30 L CA 0.981 55.843 54.840 0.036 0.000 0.761 30 L CB -0.455 41.620 42.059 0.027 0.000 0.921 30 L HN 0.192 nan 8.230 nan 0.000 0.444 31 L N 1.560 122.819 121.223 0.060 0.000 2.439 31 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 31 L C -1.817 175.125 176.870 0.121 0.000 1.179 31 L CA -1.568 53.318 54.840 0.078 0.000 0.828 31 L CB -0.383 41.709 42.059 0.055 0.000 1.106 31 L HN 0.189 nan 8.230 nan 0.000 0.467 32 P HA 0.367 nan 4.420 nan 0.000 0.277 32 P C -2.785 174.547 177.300 0.052 0.000 1.271 32 P CA -1.662 61.485 63.100 0.078 0.000 0.795 32 P CB -0.190 31.537 31.700 0.045 0.000 1.101 33 P HA 0.281 nan 4.420 nan 0.000 0.271 33 P C -2.292 174.682 177.300 -0.543 0.000 1.218 33 P CA -1.075 61.843 63.100 -0.303 0.000 0.780 33 P CB -1.209 30.443 31.700 -0.080 0.000 0.901 34 P HA 0.189 nan 4.420 nan 0.000 0.271 34 P C -2.378 174.616 177.300 -0.511 0.000 1.244 34 P CA -1.134 61.352 63.100 -1.023 0.000 0.793 34 P CB -1.264 29.692 31.700 -1.241 0.000 0.984 35 P HA 0.188 nan 4.420 nan 0.000 0.271 35 P C -0.614 176.466 177.300 -0.367 0.000 1.220 35 P CA 0.147 63.088 63.100 -0.264 0.000 0.768 35 P CB 0.194 31.799 31.700 -0.158 0.000 0.848 36 A N 3.448 126.088 122.820 -0.300 0.000 2.304 36 A HA 0.391 4.711 4.320 -0.000 0.000 0.271 36 A C -0.094 177.228 177.584 -0.436 0.000 1.091 36 A CA -0.560 51.268 52.037 -0.348 0.000 0.812 36 A CB 0.273 19.146 19.000 -0.212 0.000 1.056 36 A HN 0.397 nan 8.150 nan 0.000 0.489 37 V N 1.011 120.604 119.914 -0.534 0.000 2.470 37 V HA 0.502 4.622 4.120 -0.000 0.000 0.276 37 V C 1.347 177.348 176.094 -0.154 0.000 1.040 37 V CA 1.012 63.022 62.300 -0.483 0.000 1.008 37 V CB -0.143 31.419 31.823 -0.435 0.000 0.990 37 V HN 1.893 nan 8.190 nan 0.000 0.477 38 G N 3.422 112.209 108.800 -0.023 0.000 2.175 38 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.182 38 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.182 38 G C 0.144 175.037 174.900 -0.011 0.000 1.003 38 G CA 0.033 45.130 45.100 -0.006 0.000 0.666 38 G HN 1.269 nan 8.290 nan 0.000 0.506 39 S N -0.675 115.019 115.700 -0.010 0.000 2.578 39 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 39 S C 1.336 175.936 174.600 0.001 0.000 1.091 39 S CA -0.310 57.879 58.200 -0.018 0.000 1.032 39 S CB 1.992 65.165 63.200 -0.045 0.000 1.064 39 S HN 0.275 nan 8.310 nan 0.000 0.508 40 I N 1.671 122.235 120.570 -0.010 0.000 2.454 40 I HA -0.129 4.041 4.170 -0.000 0.000 0.254 40 I C 2.716 178.820 176.117 -0.021 0.000 1.156 40 I CA 1.466 62.757 61.300 -0.014 0.000 1.433 40 I CB -0.717 37.274 38.000 -0.014 0.000 1.082 40 I HN 0.884 nan 8.210 nan 0.000 0.432 41 A N 0.842 123.650 122.820 -0.021 0.000 1.841 41 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 41 A C 2.245 179.811 177.584 -0.030 0.000 1.199 41 A CA 1.742 53.762 52.037 -0.029 0.000 0.621 41 A CB -1.181 17.794 19.000 -0.041 0.000 0.835 41 A HN 0.412 nan 8.150 nan 0.000 0.445 42 F N 0.440 120.254 119.950 -0.226 0.000 2.154 42 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 42 F C 1.984 177.624 175.800 -0.266 0.000 1.087 42 F CA 1.431 59.224 58.000 -0.345 0.000 1.274 42 F CB -0.426 38.330 39.000 -0.408 0.000 1.009 42 F HN 0.182 nan 8.300 nan 0.000 0.485 43 L N 0.232 121.353 121.223 -0.169 0.000 2.129 43 L HA -0.320 4.020 4.340 -0.000 0.000 0.212 43 L C 2.452 179.207 176.870 -0.191 0.000 1.087 43 L CA 1.999 56.722 54.840 -0.196 0.000 0.757 43 L CB -0.655 41.361 42.059 -0.072 0.000 0.896 43 L HN 0.366 nan 8.230 nan 0.000 0.434 44 N N -0.570 118.045 118.700 -0.142 0.000 2.250 44 N HA -0.191 4.549 4.740 -0.000 0.000 0.181 44 N C 1.349 176.801 175.510 -0.097 0.000 1.017 44 N CA 1.001 53.998 53.050 -0.088 0.000 0.866 44 N CB 0.093 38.552 38.487 -0.047 0.000 0.985 44 N HN 0.267 nan 8.380 nan 0.000 0.429 45 D N 1.150 121.445 120.400 -0.175 0.000 2.133 45 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 45 D C 1.976 178.238 176.300 -0.063 0.000 0.997 45 D CA 1.104 55.029 54.000 -0.126 0.000 0.840 45 D CB -0.086 40.506 40.800 -0.347 0.000 0.947 45 D HN 0.459 nan 8.370 nan 0.000 0.452 46 Q N 0.102 119.700 119.800 -0.337 0.000 1.993 46 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 46 Q C 2.283 178.325 176.000 0.070 0.000 0.984 46 Q CA 1.456 57.184 55.803 -0.125 0.000 0.837 46 Q CB -0.223 28.321 28.738 -0.323 0.000 0.902 46 Q HN 0.216 nan 8.270 nan 0.000 0.423 47 A N 0.598 123.418 122.820 -0.001 0.000 2.024 47 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 47 A C 1.997 179.606 177.584 0.041 0.000 1.164 47 A CA 1.272 53.324 52.037 0.025 0.000 0.643 47 A CB -0.360 18.640 19.000 -0.001 0.000 0.806 47 A HN 0.254 nan 8.150 nan 0.000 0.451 48 M N -2.019 117.618 119.600 0.061 0.000 2.077 48 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 48 M C 2.145 178.496 176.300 0.086 0.000 1.070 48 M CA 1.552 56.896 55.300 0.072 0.000 1.125 48 M CB -1.572 31.087 32.600 0.099 0.000 1.339 48 M HN 0.639 nan 8.290 nan 0.000 0.409 49 Y N 1.734 122.059 120.300 0.042 0.000 2.114 49 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 49 Y C 2.162 178.011 175.900 -0.085 0.000 1.165 49 Y CA 1.979 60.071 58.100 -0.012 0.000 1.148 49 Y CB -0.134 38.336 38.460 0.016 0.000 0.972 49 Y HN 0.255 nan 8.280 nan 0.000 0.504 50 E N 0.169 120.337 120.200 -0.052 0.000 2.058 50 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 50 E C 2.118 178.616 176.600 -0.171 0.000 0.997 50 E CA 1.590 57.905 56.400 -0.141 0.000 0.801 50 E CB -0.604 29.091 29.700 -0.008 0.000 0.746 50 E HN 0.528 nan 8.360 nan 0.000 0.450 51 Q N 0.389 120.132 119.800 -0.094 0.000 2.084 51 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 51 Q C 2.115 178.050 176.000 -0.108 0.000 0.978 51 Q CA 2.044 57.802 55.803 -0.075 0.000 0.844 51 Q CB -0.914 27.805 28.738 -0.031 0.000 0.898 51 Q HN 0.304 nan 8.270 nan 0.000 0.426 52 G N 0.209 108.924 108.800 -0.141 0.000 2.402 52 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 52 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 52 G C 1.506 176.275 174.900 -0.218 0.000 1.162 52 G CA 0.787 45.797 45.100 -0.149 0.000 0.777 52 G HN 0.426 nan 8.290 nan 0.000 0.539 53 R N 0.245 120.520 120.500 -0.375 0.000 2.082 53 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 53 R C 2.473 178.649 176.300 -0.207 0.000 1.136 53 R CA 1.482 57.355 56.100 -0.379 0.000 0.935 53 R CB -0.556 29.418 30.300 -0.544 0.000 0.842 53 R HN 0.362 nan 8.270 nan 0.000 0.430 54 L N 0.827 121.951 121.223 -0.166 0.000 2.349 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 54 L C 2.275 179.098 176.870 -0.078 0.000 1.130 54 L CA 0.720 55.499 54.840 -0.101 0.000 0.791 54 L CB -0.324 41.689 42.059 -0.078 0.000 0.918 54 L HN 0.350 nan 8.230 nan 0.000 0.444 55 L N -0.894 120.278 121.223 -0.085 0.000 2.307 55 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 55 L C 2.655 179.494 176.870 -0.052 0.000 1.099 55 L CA 0.461 55.267 54.840 -0.057 0.000 0.816 55 L CB -0.175 41.855 42.059 -0.049 0.000 0.952 55 L HN 0.159 nan 8.230 nan 0.000 0.455 56 R N 0.920 121.378 120.500 -0.071 0.000 2.178 56 R HA -0.218 4.122 4.340 -0.000 0.000 0.257 56 R C 1.238 177.515 176.300 -0.038 0.000 1.163 56 R CA 1.810 57.876 56.100 -0.056 0.000 0.981 56 R CB -0.618 29.636 30.300 -0.075 0.000 0.878 56 R HN 0.572 nan 8.270 nan 0.000 0.454 57 N N 0.405 119.082 118.700 -0.038 0.000 2.389 57 N HA -0.039 4.701 4.740 -0.000 0.000 0.237 57 N C -0.477 175.021 175.510 -0.020 0.000 1.148 57 N CA 0.344 53.378 53.050 -0.027 0.000 0.854 57 N CB 0.486 38.957 38.487 -0.028 0.000 1.115 57 N HN 0.109 nan 8.380 nan 0.000 0.492 58 T N -3.909 110.635 114.554 -0.018 0.000 2.864 58 T HA 0.271 4.621 4.350 -0.000 0.000 0.289 58 T C 0.871 175.567 174.700 -0.007 0.000 1.082 58 T CA -0.614 61.479 62.100 -0.011 0.000 1.009 58 T CB 2.238 71.099 68.868 -0.012 0.000 1.234 58 T HN -0.229 nan 8.240 nan 0.000 0.526 59 E N 0.372 120.570 120.200 -0.002 0.000 2.065 59 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 59 E C 2.225 178.826 176.600 0.003 0.000 1.016 59 E CA 1.282 57.683 56.400 0.002 0.000 0.818 59 E CB -0.224 29.480 29.700 0.005 0.000 0.749 59 E HN 0.483 nan 8.360 nan 0.000 0.453 60 R N -0.321 120.181 120.500 0.003 0.000 2.096 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 60 R C 2.410 178.711 176.300 0.002 0.000 1.139 60 R CA 1.451 57.554 56.100 0.006 0.000 0.952 60 R CB -1.105 29.199 30.300 0.006 0.000 0.854 60 R HN 0.309 nan 8.270 nan 0.000 0.436 61 G N 1.847 110.643 108.800 -0.006 0.000 2.442 61 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 61 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 61 G C 1.468 176.368 174.900 -0.001 0.000 1.141 61 G CA 0.969 46.063 45.100 -0.009 0.000 0.763 61 G HN 0.300 nan 8.290 nan 0.000 0.554 62 K N 0.171 120.571 120.400 -0.001 0.000 2.009 62 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 62 K C 2.426 179.029 176.600 0.005 0.000 1.049 62 K CA 1.362 57.650 56.287 0.002 0.000 0.929 62 K CB -0.528 31.973 32.500 0.002 0.000 0.714 62 K HN 0.270 nan 8.250 nan 0.000 0.440 63 L N 1.437 122.663 121.223 0.005 0.000 2.093 63 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 63 L C 2.539 179.414 176.870 0.007 0.000 1.085 63 L CA 1.959 56.801 54.840 0.004 0.000 0.755 63 L CB -0.775 41.288 42.059 0.006 0.000 0.904 63 L HN 0.319 nan 8.230 nan 0.000 0.435 64 A N -0.681 122.147 122.820 0.012 0.000 1.940 64 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 64 A C 2.461 180.066 177.584 0.035 0.000 1.176 64 A CA 1.872 53.923 52.037 0.024 0.000 0.631 64 A CB -1.104 17.908 19.000 0.021 0.000 0.814 64 A HN 0.532 nan 8.150 nan 0.000 0.446 65 A N 0.793 123.629 122.820 0.027 0.000 1.859 65 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 65 A C 1.936 179.539 177.584 0.033 0.000 1.198 65 A CA 1.879 53.936 52.037 0.034 0.000 0.629 65 A CB -0.704 18.307 19.000 0.019 0.000 0.830 65 A HN 0.671 nan 8.150 nan 0.000 0.446 66 E N 0.284 120.493 120.200 0.016 0.000 2.153 66 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 66 E C 0.385 176.985 176.600 0.000 0.000 0.988 66 E CA 1.189 57.593 56.400 0.006 0.000 0.811 66 E CB -0.696 29.001 29.700 -0.005 0.000 0.746 66 E HN 0.567 nan 8.360 nan 0.000 0.466 67 D N 1.125 121.526 120.400 0.002 0.000 2.379 67 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 67 D C 1.242 177.577 176.300 0.059 0.000 1.088 67 D CA 0.661 54.659 54.000 -0.003 0.000 0.925 67 D CB 0.104 40.898 40.800 -0.009 0.000 0.888 67 D HN 0.282 nan 8.370 nan 0.000 0.529 68 A N 0.326 123.181 122.820 0.058 0.000 2.044 68 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 68 A C 0.690 178.355 177.584 0.134 0.000 1.169 68 A CA -0.156 51.932 52.037 0.084 0.000 0.724 68 A CB -0.204 18.800 19.000 0.007 0.000 0.840 68 A HN 0.243 nan 8.150 nan 0.000 0.463 69 N N 0.061 118.786 118.700 0.041 0.000 2.414 69 N HA 0.563 5.303 4.740 -0.000 0.000 0.256 69 N C -0.131 175.343 175.510 -0.060 0.000 1.029 69 N CA -0.250 52.803 53.050 0.005 0.000 0.948 69 N CB 1.361 39.847 38.487 -0.002 0.000 1.102 69 N HN 0.225 nan 8.380 nan 0.000 0.496 70 L N 0.430 121.583 121.223 -0.117 0.000 2.567 70 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 70 L C 1.826 178.609 176.870 -0.145 0.000 1.046 70 L CA -0.103 54.633 54.840 -0.174 0.000 1.013 70 L CB -0.549 41.320 42.059 -0.316 0.000 1.944 70 L HN 0.447 nan 8.230 nan 0.000 0.510 71 S N 1.319 116.930 115.700 -0.148 0.000 2.426 71 S HA -0.360 4.110 4.470 -0.000 0.000 0.253 71 S C 1.984 176.541 174.600 -0.072 0.000 1.104 71 S CA 2.312 60.450 58.200 -0.103 0.000 1.158 71 S CB -1.196 61.969 63.200 -0.058 0.000 1.043 71 S HN 0.629 nan 8.310 nan 0.000 0.443 72 S N 1.316 116.987 115.700 -0.048 0.000 2.493 72 S HA 0.228 4.697 4.470 -0.000 0.000 0.243 72 S C 1.472 176.058 174.600 -0.022 0.000 0.991 72 S CA 1.052 59.239 58.200 -0.022 0.000 0.957 72 S CB -0.628 62.569 63.200 -0.006 0.000 0.756 72 S HN 1.706 nan 8.310 nan 0.000 0.521 73 G N -0.613 108.148 108.800 -0.065 0.000 2.145 73 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.145 73 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.145 73 G C 0.657 175.497 174.900 -0.100 0.000 1.017 73 G CA -0.019 45.016 45.100 -0.109 0.000 0.682 73 G HN 0.897 nan 8.290 nan 0.000 0.504 74 G N -0.320 108.433 108.800 -0.078 0.000 2.534 74 G HA2 0.163 4.123 3.960 -0.000 0.000 0.217 74 G HA3 0.163 4.123 3.960 -0.000 0.000 0.217 74 G C 1.713 176.555 174.900 -0.096 0.000 1.128 74 G CA 1.736 46.795 45.100 -0.069 0.000 0.784 74 G HN 1.175 nan 8.290 nan 0.000 0.542 75 V N 1.124 120.972 119.914 -0.110 0.000 2.407 75 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 75 V C 3.039 179.128 176.094 -0.008 0.000 1.055 75 V CA 2.359 64.602 62.300 -0.094 0.000 1.049 75 V CB -0.433 31.368 31.823 -0.035 0.000 0.662 75 V HN 0.404 nan 8.190 nan 0.000 0.455 76 A N -0.304 122.487 122.820 -0.048 0.000 1.877 76 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 76 A C 2.169 179.753 177.584 0.000 0.000 1.186 76 A CA 2.230 54.235 52.037 -0.053 0.000 0.620 76 A CB -0.986 17.851 19.000 -0.272 0.000 0.822 76 A HN 0.692 nan 8.150 nan 0.000 0.443 77 N N -0.398 118.286 118.700 -0.027 0.000 2.459 77 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 77 N C 1.735 177.223 175.510 -0.036 0.000 1.046 77 N CA 0.658 53.705 53.050 -0.005 0.000 0.904 77 N CB -0.089 38.397 38.487 -0.003 0.000 0.964 77 N HN 0.467 nan 8.380 nan 0.000 0.444 78 A N -0.029 122.718 122.820 -0.122 0.000 1.968 78 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 78 A C 1.572 178.988 177.584 -0.281 0.000 1.169 78 A CA 0.887 52.768 52.037 -0.260 0.000 0.638 78 A CB -0.480 18.243 19.000 -0.461 0.000 0.812 78 A HN 0.299 nan 8.150 nan 0.000 0.446 79 F N -0.494 119.451 119.950 -0.009 0.000 2.387 79 F HA -0.025 4.502 4.527 0.000 0.000 0.294 79 F C 2.764 178.597 175.800 0.056 0.000 1.093 79 F CA 0.746 58.754 58.000 0.013 0.000 1.420 79 F CB -0.098 38.875 39.000 -0.046 0.000 1.086 79 F HN 0.283 nan 8.300 nan 0.000 0.531 80 S N 0.671 116.493 115.700 0.203 0.000 2.422 80 S HA -0.278 4.192 4.470 -0.000 0.000 0.241 80 S C 2.295 177.025 174.600 0.218 0.000 1.076 80 S CA 1.926 60.241 58.200 0.192 0.000 1.066 80 S CB -1.064 62.210 63.200 0.123 0.000 0.890 80 S HN 0.446 nan 8.310 nan 0.000 0.465 81 G N 0.299 109.198 108.800 0.164 0.000 2.402 81 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 81 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 81 G C 1.529 176.530 174.900 0.169 0.000 1.162 81 G CA 0.755 45.940 45.100 0.141 0.000 0.777 81 G HN 0.882 nan 8.290 nan 0.000 0.539 82 A N -0.707 122.243 122.820 0.217 0.000 2.251 82 A HA 0.463 4.783 4.320 -0.000 0.000 0.209 82 A C 1.629 179.372 177.584 0.264 0.000 1.187 82 A CA -0.011 52.159 52.037 0.220 0.000 0.823 82 A CB -0.276 18.872 19.000 0.246 0.000 0.846 82 A HN 0.367 nan 8.150 nan 0.000 0.486 83 F N -0.202 119.816 119.950 0.114 0.000 2.765 83 F HA 0.325 4.852 4.527 0.000 0.000 0.302 83 F C 1.729 177.590 175.800 0.102 0.000 1.111 83 F CA 0.810 58.853 58.000 0.072 0.000 1.359 83 F CB 0.357 39.399 39.000 0.070 0.000 1.097 83 F HN 0.371 nan 8.300 nan 0.000 0.577 84 G N 0.715 109.621 108.800 0.177 0.000 2.228 84 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.270 84 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.270 84 G C 0.396 175.387 174.900 0.153 0.000 0.976 84 G CA 0.630 45.792 45.100 0.104 0.000 0.636 84 G HN 0.721 nan 8.290 nan 0.000 0.542 85 S N 0.625 116.500 115.700 0.291 0.000 2.570 85 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 85 S C -3.150 171.704 174.600 0.422 0.000 1.099 85 S CA -0.888 57.538 58.200 0.377 0.000 0.913 85 S CB 3.074 66.594 63.200 0.533 0.000 1.085 85 S HN 0.174 nan 8.310 nan 0.000 0.480 86 P HA 0.433 nan 4.420 nan 0.000 0.293 86 P C -1.098 176.297 177.300 0.159 0.000 1.313 86 P CA -0.457 62.764 63.100 0.202 0.000 0.787 86 P CB 0.362 32.143 31.700 0.134 0.000 0.910 87 I N 4.053 124.683 120.570 0.100 0.000 2.337 87 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 87 I C 1.272 177.438 176.117 0.082 0.000 1.046 87 I CA 0.750 62.057 61.300 0.012 0.000 1.324 87 I CB 0.509 38.435 38.000 -0.123 0.000 1.409 87 I HN 0.443 nan 8.210 nan 0.000 0.494 88 T N 0.383 115.001 114.554 0.106 0.000 2.681 88 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 88 T C 0.435 175.156 174.700 0.034 0.000 1.157 88 T CA -0.698 61.503 62.100 0.167 0.000 1.025 88 T CB 1.573 70.471 68.868 0.049 0.000 1.441 88 T HN 0.501 nan 8.240 nan 0.000 0.504 89 E N -0.061 119.994 120.200 -0.242 0.000 2.385 89 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 89 E C 1.296 177.776 176.600 -0.199 0.000 1.013 89 E CA 0.539 56.657 56.400 -0.469 0.000 0.866 89 E CB 0.150 29.495 29.700 -0.593 0.000 0.832 89 E HN 0.673 nan 8.360 nan 0.000 0.500 90 K N -0.502 119.828 120.400 -0.117 0.000 2.354 90 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 90 K C 1.009 177.578 176.600 -0.053 0.000 1.038 90 K CA 0.454 56.699 56.287 -0.071 0.000 1.052 90 K CB 0.569 33.042 32.500 -0.046 0.000 0.861 90 K HN -0.107 nan 8.250 nan 0.000 0.535 91 D N 0.920 121.281 120.400 -0.064 0.000 2.597 91 D HA 0.108 4.748 4.640 -0.000 0.000 0.261 91 D C 0.372 176.549 176.300 -0.205 0.000 1.023 91 D CA 0.545 54.500 54.000 -0.075 0.000 0.927 91 D CB 0.585 41.366 40.800 -0.031 0.000 1.168 91 D HN 0.206 nan 8.370 nan 0.000 0.491 92 A N 1.468 124.138 122.820 -0.249 0.000 3.105 92 A HA 0.418 4.738 4.320 -0.000 0.000 0.297 92 A C -1.837 175.681 177.584 -0.110 0.000 0.977 92 A CA -0.959 50.845 52.037 -0.388 0.000 1.020 92 A CB 0.629 19.297 19.000 -0.553 0.000 1.098 92 A HN -0.152 nan 8.150 nan 0.000 0.497 93 P HA -0.352 nan 4.420 nan 0.000 0.222 93 P C 1.872 179.187 177.300 0.024 0.000 1.159 93 P CA 2.903 65.984 63.100 -0.030 0.000 0.920 93 P CB 0.253 31.933 31.700 -0.034 0.000 0.793 94 A N -1.399 121.440 122.820 0.032 0.000 1.898 94 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 94 A C 2.296 179.909 177.584 0.048 0.000 1.181 94 A CA 1.276 53.341 52.037 0.048 0.000 0.620 94 A CB -1.527 17.508 19.000 0.059 0.000 0.819 94 A HN 0.136 nan 8.150 nan 0.000 0.442 95 L N -1.284 119.969 121.223 0.049 0.000 1.961 95 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 95 L C 2.738 179.602 176.870 -0.009 0.000 1.072 95 L CA 2.164 57.005 54.840 0.002 0.000 0.749 95 L CB -0.639 41.409 42.059 -0.018 0.000 0.889 95 L HN 0.642 nan 8.230 nan 0.000 0.432 96 H N 0.552 119.575 119.070 -0.079 0.000 2.289 96 H HA -0.296 4.260 4.556 -0.000 0.000 0.294 96 H C 2.193 177.500 175.328 -0.035 0.000 1.095 96 H CA 2.607 58.617 56.048 -0.063 0.000 1.256 96 H CB 0.033 29.758 29.762 -0.060 0.000 1.359 96 H HN 0.190 nan 8.280 nan 0.000 0.487 97 K N 0.610 121.154 120.400 0.240 0.000 2.002 97 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 97 K C 2.579 179.238 176.600 0.097 0.000 1.048 97 K CA 1.480 57.869 56.287 0.170 0.000 0.930 97 K CB -0.922 31.645 32.500 0.110 0.000 0.714 97 K HN 0.260 nan 8.250 nan 0.000 0.438 98 L N 0.440 121.718 121.223 0.092 0.000 1.997 98 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 98 L C 1.982 178.932 176.870 0.133 0.000 1.074 98 L CA 1.797 56.719 54.840 0.137 0.000 0.763 98 L CB -0.841 41.234 42.059 0.027 0.000 0.890 98 L HN 0.281 nan 8.230 nan 0.000 0.434 99 L N -0.290 120.936 121.223 0.005 0.000 2.127 99 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 99 L C 2.695 179.523 176.870 -0.070 0.000 1.089 99 L CA 2.300 57.108 54.840 -0.053 0.000 0.757 99 L CB -1.265 40.702 42.059 -0.154 0.000 0.899 99 L HN 0.747 nan 8.230 nan 0.000 0.434 100 T N -5.228 109.270 114.554 -0.094 0.000 3.009 100 T HA -0.093 4.257 4.350 -0.000 0.000 0.258 100 T C 1.721 176.351 174.700 -0.117 0.000 1.063 100 T CA 0.986 63.021 62.100 -0.108 0.000 1.139 100 T CB -0.591 68.225 68.868 -0.086 0.000 0.890 100 T HN 0.259 nan 8.240 nan 0.000 0.471 101 N N 1.065 119.693 118.700 -0.121 0.000 2.573 101 N HA 0.059 4.799 4.740 -0.000 0.000 0.187 101 N C 1.472 176.705 175.510 -0.460 0.000 1.107 101 N CA 0.811 53.652 53.050 -0.348 0.000 0.918 101 N CB -0.277 37.898 38.487 -0.520 0.000 0.966 101 N HN 0.729 nan 8.380 nan 0.000 0.448 102 M N -2.688 116.821 119.600 -0.153 0.000 2.416 102 M HA 0.340 4.820 4.480 -0.000 0.000 0.337 102 M C 0.605 176.819 176.300 -0.144 0.000 1.074 102 M CA -0.073 55.189 55.300 -0.062 0.000 0.968 102 M CB 0.165 32.886 32.600 0.202 0.000 1.472 102 M HN -0.095 nan 8.290 nan 0.000 0.539 103 I N 0.758 121.216 120.570 -0.188 0.000 2.151 103 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 103 I C 1.998 177.957 176.117 -0.263 0.000 1.080 103 I CA 1.365 62.550 61.300 -0.191 0.000 1.339 103 I CB -0.699 37.188 38.000 -0.188 0.000 1.039 103 I HN 0.395 nan 8.210 nan 0.000 0.409 104 E N 0.684 120.600 120.200 -0.474 0.000 2.427 104 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 104 E C 1.508 177.783 176.600 -0.543 0.000 1.028 104 E CA 0.596 56.574 56.400 -0.704 0.000 0.864 104 E CB -0.268 28.496 29.700 -1.559 0.000 0.813 104 E HN 0.571 nan 8.360 nan 0.000 0.514 105 D N 0.822 121.020 120.400 -0.336 0.000 2.149 105 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 105 D C 1.742 178.008 176.300 -0.056 0.000 0.972 105 D CA 1.127 55.081 54.000 -0.077 0.000 0.835 105 D CB 0.242 41.043 40.800 0.002 0.000 0.966 105 D HN 0.138 nan 8.370 nan 0.000 0.476 106 A N 0.905 123.673 122.820 -0.087 0.000 1.935 106 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 106 A C 2.293 179.854 177.584 -0.038 0.000 1.178 106 A CA 1.472 53.480 52.037 -0.049 0.000 0.640 106 A CB -0.620 18.354 19.000 -0.043 0.000 0.825 106 A HN 0.264 nan 8.150 nan 0.000 0.447 107 G N -0.245 108.513 108.800 -0.071 0.000 2.395 107 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 107 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 107 G C 1.333 176.234 174.900 0.003 0.000 1.177 107 G CA 1.467 46.543 45.100 -0.040 0.000 0.794 107 G HN 0.532 nan 8.290 nan 0.000 0.532 108 D N 0.168 120.568 120.400 0.000 0.000 2.628 108 D HA 0.035 4.675 4.640 -0.000 0.000 0.258 108 D C 2.574 178.932 176.300 0.097 0.000 1.165 108 D CA 0.148 54.193 54.000 0.076 0.000 0.991 108 D CB -0.603 40.279 40.800 0.138 0.000 1.104 108 D HN 0.134 nan 8.370 nan 0.000 0.438 109 L N 0.830 122.136 121.223 0.137 0.000 2.051 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 109 L C 2.634 179.546 176.870 0.070 0.000 1.076 109 L CA 1.807 56.721 54.840 0.122 0.000 0.758 109 L CB -0.559 41.594 42.059 0.158 0.000 0.890 109 L HN 0.154 nan 8.230 nan 0.000 0.433 110 A N -0.899 121.949 122.820 0.046 0.000 2.015 110 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 110 A C 2.328 179.927 177.584 0.024 0.000 1.163 110 A CA 2.117 54.170 52.037 0.027 0.000 0.646 110 A CB -0.631 18.376 19.000 0.012 0.000 0.806 110 A HN 0.560 nan 8.150 nan 0.000 0.448 111 T N -3.655 110.920 114.554 0.035 0.000 3.087 111 T HA 0.061 4.411 4.350 -0.000 0.000 0.237 111 T C 1.865 176.610 174.700 0.074 0.000 0.990 111 T CA 0.633 62.755 62.100 0.037 0.000 1.160 111 T CB -0.442 68.447 68.868 0.035 0.000 0.923 111 T HN 0.407 nan 8.240 nan 0.000 0.442 112 R N 1.297 121.848 120.500 0.085 0.000 2.311 112 R HA -0.324 4.016 4.340 -0.000 0.000 0.255 112 R C 2.397 178.757 176.300 0.100 0.000 1.101 112 R CA 2.586 58.744 56.100 0.096 0.000 0.948 112 R CB -1.227 29.128 30.300 0.091 0.000 0.943 112 R HN 0.467 nan 8.270 nan 0.000 0.448 113 S N -1.025 114.726 115.700 0.085 0.000 2.380 113 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 113 S C 1.788 176.457 174.600 0.116 0.000 1.043 113 S CA 1.798 60.045 58.200 0.079 0.000 1.038 113 S CB -0.248 62.984 63.200 0.054 0.000 0.872 113 S HN 0.651 nan 8.310 nan 0.000 0.456 114 A N -0.291 122.635 122.820 0.176 0.000 2.169 114 A HA 0.338 4.658 4.320 -0.000 0.000 0.210 114 A C 1.998 179.852 177.584 0.449 0.000 1.168 114 A CA 0.351 52.597 52.037 0.347 0.000 0.813 114 A CB -0.217 19.046 19.000 0.438 0.000 0.861 114 A HN 0.517 nan 8.150 nan 0.000 0.481 115 K N 0.158 120.726 120.400 0.281 0.000 2.057 115 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 115 K C 1.067 177.802 176.600 0.224 0.000 1.050 115 K CA 1.641 58.086 56.287 0.263 0.000 0.935 115 K CB -0.049 32.560 32.500 0.182 0.000 0.715 115 K HN 0.350 nan 8.250 nan 0.000 0.439 116 D N -0.818 119.681 120.400 0.165 0.000 2.123 116 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 116 D C 1.765 178.106 176.300 0.067 0.000 0.976 116 D CA 1.180 55.244 54.000 0.106 0.000 0.831 116 D CB -0.328 40.522 40.800 0.084 0.000 0.974 116 D HN 0.330 nan 8.370 nan 0.000 0.469 117 H N -1.266 117.769 119.070 -0.058 0.000 2.491 117 H HA -0.100 4.456 4.556 0.000 0.000 0.290 117 H C 0.926 176.021 175.328 -0.388 0.000 1.050 117 H CA 1.496 57.393 56.048 -0.251 0.000 1.309 117 H CB 0.059 29.584 29.762 -0.396 0.000 1.392 117 H HN 0.154 nan 8.280 nan 0.000 0.554 118 Y N -1.276 119.080 120.300 0.092 0.000 2.483 118 Y HA 0.215 4.765 4.550 -0.000 0.000 0.258 118 Y C 1.003 176.914 175.900 0.018 0.000 1.083 118 Y CA 0.124 58.240 58.100 0.027 0.000 1.283 118 Y CB 0.229 38.766 38.460 0.128 0.000 1.178 118 Y HN -0.003 nan 8.280 nan 0.000 0.515 119 M N 1.589 121.299 119.600 0.183 0.000 2.140 119 M HA -0.309 4.171 4.480 -0.000 0.000 0.196 119 M C 0.462 176.844 176.300 0.137 0.000 0.275 119 M CA 0.608 55.987 55.300 0.133 0.000 0.375 119 M CB -0.628 32.008 32.600 0.060 0.000 1.075 119 M HN 0.212 nan 8.290 nan 0.000 0.944 120 R N 0.918 121.536 120.500 0.196 0.000 2.698 120 R HA 0.172 4.512 4.340 -0.000 0.000 0.266 120 R C -0.099 176.292 176.300 0.152 0.000 1.026 120 R CA -0.038 56.157 56.100 0.158 0.000 1.102 120 R CB 0.477 30.878 30.300 0.169 0.000 0.978 120 R HN 0.412 nan 8.270 nan 0.000 0.436 121 I N 4.897 125.564 120.570 0.163 0.000 2.533 121 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 121 I C 0.427 176.608 176.117 0.107 0.000 1.109 121 I CA -0.023 61.363 61.300 0.144 0.000 1.412 121 I CB 0.369 38.509 38.000 0.232 0.000 1.396 121 I HN 0.543 nan 8.210 nan 0.000 0.543 122 R N 8.268 128.614 120.500 -0.256 0.000 2.726 122 R HA 0.244 4.584 4.340 -0.000 0.000 0.272 122 R C -1.946 173.811 176.300 -0.906 0.000 1.097 122 R CA -1.350 54.329 56.100 -0.703 0.000 1.198 122 R CB -0.639 29.005 30.300 -1.093 0.000 1.114 122 R HN 0.445 nan 8.270 nan 0.000 0.550 123 P HA -0.074 nan 4.420 nan 0.000 0.221 123 P C 1.307 178.349 177.300 -0.430 0.000 1.155 123 P CA 1.024 63.447 63.100 -1.129 0.000 0.812 123 P CB -0.160 30.639 31.700 -1.503 0.000 0.801 124 F N 0.582 120.408 119.950 -0.206 0.000 2.216 124 F HA 0.092 4.619 4.527 0.000 0.000 0.300 124 F C 2.128 177.911 175.800 -0.028 0.000 1.085 124 F CA 0.860 58.809 58.000 -0.086 0.000 1.326 124 F CB -2.057 36.827 39.000 -0.194 0.000 1.027 124 F HN -0.101 nan 8.300 nan 0.000 0.497 125 A N -0.137 122.612 122.820 -0.119 0.000 1.975 125 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 125 A C 2.046 179.634 177.584 0.006 0.000 1.170 125 A CA 0.679 52.741 52.037 0.042 0.000 0.656 125 A CB -1.356 17.605 19.000 -0.066 0.000 0.821 125 A HN 0.461 nan 8.150 nan 0.000 0.449 126 F N -0.988 118.850 119.950 -0.186 0.000 2.259 126 F HA -0.069 4.458 4.527 0.000 0.000 0.298 126 F C 1.568 177.196 175.800 -0.287 0.000 1.088 126 F CA 1.361 59.255 58.000 -0.176 0.000 1.358 126 F CB 0.045 39.003 39.000 -0.070 0.000 1.040 126 F HN 0.289 nan 8.300 nan 0.000 0.505 127 Y N -0.604 119.718 120.300 0.036 0.000 2.449 127 Y HA 0.327 4.877 4.550 -0.000 0.000 0.254 127 Y C 1.956 177.855 175.900 -0.001 0.000 1.140 127 Y CA 0.354 58.452 58.100 -0.004 0.000 1.272 127 Y CB 0.435 38.886 38.460 -0.014 0.000 1.114 127 Y HN 0.170 nan 8.280 nan 0.000 0.525 128 G N -0.012 108.871 108.800 0.138 0.000 2.498 128 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.229 128 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.229 128 G C 0.333 175.311 174.900 0.129 0.000 1.156 128 G CA 0.151 45.314 45.100 0.104 0.000 0.680 128 G HN 0.073 nan 8.290 nan 0.000 0.512 129 V N 2.868 122.883 119.914 0.169 0.000 3.032 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 129 V C 1.350 177.518 176.094 0.123 0.000 1.097 129 V CA 0.614 62.994 62.300 0.133 0.000 1.191 129 V CB 1.319 33.237 31.823 0.159 0.000 0.964 129 V HN 1.168 nan 8.190 nan 0.000 0.494 130 S N 2.117 117.834 115.700 0.028 0.000 2.707 130 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 130 S C 0.183 174.724 174.600 -0.099 0.000 1.179 130 S CA -0.163 57.989 58.200 -0.080 0.000 0.992 130 S CB 1.312 64.436 63.200 -0.126 0.000 1.030 130 S HN 1.002 nan 8.310 nan 0.000 0.554 131 T N -2.171 112.216 114.554 -0.278 0.000 2.729 131 T HA 0.139 4.489 4.350 -0.000 0.000 0.298 131 T C 1.658 176.265 174.700 -0.154 0.000 1.013 131 T CA -0.155 61.767 62.100 -0.297 0.000 0.957 131 T CB -0.095 68.337 68.868 -0.727 0.000 1.130 131 T HN 1.173 nan 8.240 nan 0.000 0.526 132 c N -0.329 118.220 118.600 -0.084 0.000 2.514 132 c HA 0.308 4.878 4.570 -0.000 0.000 0.271 132 c C 0.802 174.900 174.090 0.014 0.000 1.399 132 c CA -0.164 56.152 56.329 -0.022 0.000 1.765 132 c CB -1.987 40.527 42.510 0.006 0.000 1.893 132 c HN 0.940 nan 8.230 nan 0.000 0.531 133 N N 0.356 119.091 118.700 0.058 0.000 2.558 133 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 133 N C 0.541 176.109 175.510 0.097 0.000 1.112 133 N CA 0.476 53.589 53.050 0.104 0.000 0.857 133 N CB 1.483 40.078 38.487 0.180 0.000 1.376 133 N HN 0.314 nan 8.380 nan 0.000 0.526 134 T N -0.669 113.881 114.554 -0.007 0.000 3.067 134 T HA -0.035 4.315 4.350 -0.000 0.000 0.261 134 T C 1.485 176.177 174.700 -0.014 0.000 1.110 134 T CA 1.102 63.157 62.100 -0.074 0.000 1.113 134 T CB -0.330 68.482 68.868 -0.094 0.000 0.917 134 T HN 0.392 nan 8.240 nan 0.000 0.499 135 T N 3.363 117.937 114.554 0.033 0.000 2.565 135 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 135 T C 1.588 176.313 174.700 0.043 0.000 1.082 135 T CA 2.291 64.410 62.100 0.033 0.000 1.173 135 T CB -0.419 68.472 68.868 0.039 0.000 0.864 135 T HN 0.796 nan 8.240 nan 0.000 0.425 136 E N 0.822 121.074 120.200 0.086 0.000 2.479 136 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 136 E C 1.979 178.659 176.600 0.133 0.000 1.049 136 E CA -0.096 56.349 56.400 0.075 0.000 0.870 136 E CB -0.135 29.570 29.700 0.008 0.000 0.944 136 E HN 0.531 nan 8.360 nan 0.000 0.492 137 Q N 1.400 121.272 119.800 0.120 0.000 2.197 137 Q HA -0.265 4.075 4.340 -0.000 0.000 0.207 137 Q C 1.402 177.301 176.000 -0.168 0.000 0.984 137 Q CA 1.759 57.461 55.803 -0.168 0.000 0.869 137 Q CB 0.085 28.541 28.738 -0.470 0.000 0.906 137 Q HN 0.213 nan 8.270 nan 0.000 0.426 138 D N 0.127 120.490 120.400 -0.061 0.000 2.113 138 D HA -0.142 4.498 4.640 -0.000 0.000 0.206 138 D C 1.689 178.013 176.300 0.040 0.000 0.979 138 D CA 1.465 55.453 54.000 -0.021 0.000 0.862 138 D CB 0.037 40.829 40.800 -0.015 0.000 1.013 138 D HN 0.251 nan 8.370 nan 0.000 0.455 139 K N 0.902 121.332 120.400 0.049 0.000 2.228 139 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 139 K C 2.303 178.962 176.600 0.097 0.000 1.045 139 K CA 0.833 57.159 56.287 0.065 0.000 0.931 139 K CB -0.812 31.723 32.500 0.058 0.000 0.727 139 K HN 0.320 nan 8.250 nan 0.000 0.458 140 L N 0.800 122.104 121.223 0.135 0.000 2.354 140 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 140 L C 2.588 179.614 176.870 0.260 0.000 1.091 140 L CA 0.252 55.209 54.840 0.195 0.000 0.828 140 L CB -0.262 41.948 42.059 0.252 0.000 0.973 140 L HN 0.129 nan 8.230 nan 0.000 0.461 141 S N 0.429 116.304 115.700 0.292 0.000 2.407 141 S HA -0.242 4.228 4.470 -0.000 0.000 0.235 141 S C 1.564 176.279 174.600 0.193 0.000 1.036 141 S CA 1.552 59.967 58.200 0.358 0.000 1.013 141 S CB -0.078 63.283 63.200 0.269 0.000 0.820 141 S HN 0.260 nan 8.310 nan 0.000 0.476 142 K N 1.539 122.022 120.400 0.139 0.000 2.969 142 K HA 0.213 4.533 4.320 -0.000 0.000 0.222 142 K C -0.372 176.286 176.600 0.097 0.000 1.172 142 K CA -0.250 56.097 56.287 0.099 0.000 1.192 142 K CB -0.175 32.371 32.500 0.076 0.000 1.111 142 K HN 0.335 nan 8.250 nan 0.000 0.457 143 N N -0.185 118.582 118.700 0.113 0.000 2.371 143 N HA 0.194 4.934 4.740 -0.000 0.000 0.291 143 N C -0.413 175.169 175.510 0.121 0.000 1.053 143 N CA -0.541 52.579 53.050 0.117 0.000 0.870 143 N CB 1.561 40.126 38.487 0.129 0.000 1.503 143 N HN 0.221 nan 8.380 nan 0.000 0.485 144 G N 1.402 110.285 108.800 0.138 0.000 2.368 144 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.233 144 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.233 144 G C 0.744 175.764 174.900 0.201 0.000 1.267 144 G CA -0.151 45.053 45.100 0.174 0.000 0.873 144 G HN 0.570 nan 8.290 nan 0.000 0.539 145 S N 1.050 116.879 115.700 0.215 0.000 2.446 145 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 145 S C 0.432 175.307 174.600 0.458 0.000 1.016 145 S CA 0.214 58.564 58.200 0.250 0.000 0.943 145 S CB -0.153 63.157 63.200 0.185 0.000 0.786 145 S HN 0.525 nan 8.310 nan 0.000 0.508 146 Y N 3.871 124.310 120.300 0.232 0.000 2.353 146 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 146 Y C -2.654 173.339 175.900 0.155 0.000 0.972 146 Y CA -2.644 55.554 58.100 0.163 0.000 1.157 146 Y CB 1.382 39.880 38.460 0.063 0.000 1.157 146 Y HN 0.146 nan 8.280 nan 0.000 0.495 147 P HA 0.187 nan 4.420 nan 0.000 0.287 147 P C -0.876 176.364 177.300 -0.101 0.000 1.292 147 P CA -0.761 62.162 63.100 -0.295 0.000 0.879 147 P CB 1.803 33.205 31.700 -0.497 0.000 1.214 148 S N -0.442 115.106 115.700 -0.254 0.000 2.537 148 S HA 0.225 4.695 4.470 -0.000 0.000 0.286 148 S C 1.661 176.134 174.600 -0.212 0.000 1.299 148 S CA 0.347 58.217 58.200 -0.550 0.000 1.067 148 S CB -0.797 61.844 63.200 -0.931 0.000 0.864 148 S HN 0.586 nan 8.310 nan 0.000 0.494 149 G N 3.190 111.961 108.800 -0.050 0.000 2.459 149 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.213 149 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.213 149 G C 1.118 176.064 174.900 0.078 0.000 1.155 149 G CA 0.222 45.350 45.100 0.047 0.000 0.811 149 G HN 0.813 nan 8.290 nan 0.000 0.534 150 H N 0.699 119.721 119.070 -0.079 0.000 2.353 150 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 150 H C 2.896 178.182 175.328 -0.070 0.000 1.090 150 H CA 1.723 57.730 56.048 -0.070 0.000 1.327 150 H CB -0.469 29.247 29.762 -0.077 0.000 1.383 150 H HN 0.226 nan 8.280 nan 0.000 0.508 151 T N -0.719 113.838 114.554 0.004 0.000 2.622 151 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 151 T C 2.056 176.762 174.700 0.010 0.000 1.047 151 T CA 1.759 63.829 62.100 -0.050 0.000 1.159 151 T CB -0.568 68.198 68.868 -0.170 0.000 0.863 151 T HN 0.387 nan 8.240 nan 0.000 0.422 152 S N -0.039 115.657 115.700 -0.008 0.000 2.723 152 S HA 0.132 4.602 4.470 -0.000 0.000 0.231 152 S C 1.411 176.051 174.600 0.066 0.000 0.967 152 S CA 0.211 58.436 58.200 0.041 0.000 0.958 152 S CB -0.680 62.520 63.200 -0.000 0.000 0.778 152 S HN 0.486 nan 8.310 nan 0.000 0.537 153 I N -0.685 119.925 120.570 0.066 0.000 4.433 153 I HA 0.248 4.418 4.170 -0.000 0.000 0.322 153 I C 2.294 178.493 176.117 0.138 0.000 1.284 153 I CA 0.436 61.765 61.300 0.049 0.000 1.269 153 I CB -0.060 37.920 38.000 -0.033 0.000 1.219 153 I HN 0.423 nan 8.210 nan 0.000 0.436 154 G N 0.485 109.393 108.800 0.180 0.000 2.403 154 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 154 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 154 G C 1.459 176.637 174.900 0.464 0.000 1.154 154 G CA 0.119 45.411 45.100 0.319 0.000 0.784 154 G HN 0.431 nan 8.290 nan 0.000 0.538 155 W N 1.231 122.595 121.300 0.107 0.000 2.444 155 W HA 0.046 4.706 4.660 -0.000 0.000 0.308 155 W C 2.740 179.280 176.519 0.034 0.000 1.183 155 W CA 1.017 58.412 57.345 0.082 0.000 1.340 155 W CB -0.000 29.488 29.460 0.047 0.000 1.138 155 W HN 0.314 nan 8.180 nan 0.000 0.510 156 A N 0.679 123.583 122.820 0.140 0.000 1.869 156 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 156 A C 1.691 179.209 177.584 -0.109 0.000 1.203 156 A CA 2.873 54.892 52.037 -0.031 0.000 0.638 156 A CB -1.513 17.483 19.000 -0.007 0.000 0.831 156 A HN 0.298 nan 8.150 nan 0.000 0.450 157 T N -0.192 114.329 114.554 -0.054 0.000 3.139 157 T HA 0.192 4.542 4.350 -0.000 0.000 0.267 157 T C 1.643 176.071 174.700 -0.453 0.000 1.164 157 T CA 1.069 63.073 62.100 -0.160 0.000 1.075 157 T CB -0.201 68.674 68.868 0.011 0.000 0.904 157 T HN 0.619 nan 8.240 nan 0.000 0.540 158 A N 0.722 123.312 122.820 -0.383 0.000 1.993 158 A HA 0.356 4.676 4.320 -0.000 0.000 0.207 158 A C 1.995 179.320 177.584 -0.431 0.000 1.224 158 A CA 0.081 51.812 52.037 -0.509 0.000 0.749 158 A CB -0.240 18.607 19.000 -0.254 0.000 0.884 158 A HN 0.454 nan 8.150 nan 0.000 0.467 159 L N -0.259 120.693 121.223 -0.451 0.000 2.362 159 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 159 L C 2.030 178.787 176.870 -0.189 0.000 1.134 159 L CA 0.453 55.067 54.840 -0.376 0.000 0.807 159 L CB -0.204 41.620 42.059 -0.392 0.000 0.927 159 L HN 0.223 nan 8.230 nan 0.000 0.447 160 V N -0.617 119.190 119.914 -0.178 0.000 2.825 160 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 160 V C 2.031 178.052 176.094 -0.123 0.000 1.068 160 V CA 0.834 63.090 62.300 -0.074 0.000 1.088 160 V CB 0.305 32.109 31.823 -0.033 0.000 0.733 160 V HN 0.327 nan 8.190 nan 0.000 0.468 161 L N -0.126 120.958 121.223 -0.232 0.000 2.492 161 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 161 L C 2.331 179.167 176.870 -0.058 0.000 1.132 161 L CA 0.980 55.705 54.840 -0.192 0.000 0.850 161 L CB -0.299 41.518 42.059 -0.402 0.000 0.966 161 L HN 0.367 nan 8.230 nan 0.000 0.454 162 A N -0.078 122.666 122.820 -0.126 0.000 2.095 162 A HA -0.111 4.209 4.320 -0.000 0.000 0.212 162 A C 2.051 179.586 177.584 -0.081 0.000 1.162 162 A CA 0.657 52.633 52.037 -0.102 0.000 0.753 162 A CB -0.082 18.833 19.000 -0.142 0.000 0.840 162 A HN 0.474 nan 8.150 nan 0.000 0.468 163 E N -0.427 119.734 120.200 -0.065 0.000 2.442 163 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 163 E C 1.305 177.884 176.600 -0.035 0.000 1.030 163 E CA 0.338 56.718 56.400 -0.033 0.000 0.869 163 E CB -0.097 29.613 29.700 0.017 0.000 0.857 163 E HN 0.582 nan 8.360 nan 0.000 0.505 164 I N 0.492 121.025 120.570 -0.062 0.000 3.265 164 I HA 0.048 4.218 4.170 -0.000 0.000 0.282 164 I C 0.818 176.768 176.117 -0.279 0.000 1.207 164 I CA 0.127 61.362 61.300 -0.108 0.000 1.449 164 I CB 0.453 38.402 38.000 -0.085 0.000 1.121 164 I HN 0.030 nan 8.210 nan 0.000 0.442 165 N N 0.633 119.183 118.700 -0.250 0.000 2.703 165 N HA 0.166 4.906 4.740 -0.000 0.000 0.283 165 N C -1.885 173.526 175.510 -0.164 0.000 1.851 165 N CA -1.846 50.978 53.050 -0.377 0.000 0.826 165 N CB 0.571 38.564 38.487 -0.823 0.000 1.239 165 N HN -0.111 nan 8.380 nan 0.000 0.495 166 P HA -0.224 nan 4.420 nan 0.000 0.218 166 P C 0.623 177.899 177.300 -0.041 0.000 1.146 166 P CA 1.408 64.477 63.100 -0.052 0.000 0.813 166 P CB 0.307 31.988 31.700 -0.032 0.000 0.778 167 Q N -0.416 119.362 119.800 -0.037 0.000 2.364 167 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 167 Q C 1.588 177.568 176.000 -0.033 0.000 0.970 167 Q CA 0.823 56.610 55.803 -0.027 0.000 0.888 167 Q CB -0.360 28.368 28.738 -0.017 0.000 0.951 167 Q HN 0.319 nan 8.270 nan 0.000 0.469 168 R N 0.962 121.428 120.500 -0.057 0.000 2.613 168 R HA 0.059 4.399 4.340 -0.000 0.000 0.361 168 R C 1.418 177.706 176.300 -0.020 0.000 1.072 168 R CA 0.099 56.175 56.100 -0.041 0.000 1.089 168 R CB 0.350 30.606 30.300 -0.074 0.000 1.343 168 R HN 0.455 nan 8.270 nan 0.000 0.571 169 Q N 0.368 120.151 119.800 -0.029 0.000 2.181 169 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 169 Q C 0.862 176.864 176.000 0.003 0.000 0.980 169 Q CA 1.375 57.162 55.803 -0.027 0.000 0.862 169 Q CB -0.146 28.567 28.738 -0.042 0.000 0.905 169 Q HN 0.125 nan 8.270 nan 0.000 0.429 170 N N 0.918 119.628 118.700 0.017 0.000 2.244 170 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 170 N C 1.273 176.824 175.510 0.068 0.000 1.016 170 N CA 1.503 54.576 53.050 0.039 0.000 0.866 170 N CB 0.015 38.519 38.487 0.028 0.000 0.980 170 N HN 0.421 nan 8.380 nan 0.000 0.430 171 E N 0.554 120.797 120.200 0.071 0.000 2.076 171 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 171 E C 1.914 178.610 176.600 0.159 0.000 0.979 171 E CA 0.219 56.683 56.400 0.106 0.000 0.807 171 E CB -0.111 29.646 29.700 0.096 0.000 0.761 171 E HN 0.194 nan 8.360 nan 0.000 0.454 172 I N 0.213 120.865 120.570 0.135 0.000 2.076 172 I HA -0.275 3.895 4.170 -0.000 0.000 0.237 172 I C 1.854 178.084 176.117 0.188 0.000 1.059 172 I CA 0.981 62.372 61.300 0.152 0.000 1.317 172 I CB -0.290 37.719 38.000 0.015 0.000 1.037 172 I HN 0.100 nan 8.210 nan 0.000 0.398 173 L N 0.313 121.596 121.223 0.100 0.000 2.081 173 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 173 L C 2.365 179.466 176.870 0.385 0.000 1.080 173 L CA 1.805 56.744 54.840 0.165 0.000 0.754 173 L CB -0.936 41.171 42.059 0.079 0.000 0.893 173 L HN 0.212 nan 8.230 nan 0.000 0.433 174 K N -0.349 120.215 120.400 0.274 0.000 2.057 174 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 174 K C 2.309 179.100 176.600 0.320 0.000 1.050 174 K CA 1.285 57.729 56.287 0.262 0.000 0.935 174 K CB -0.109 32.484 32.500 0.156 0.000 0.715 174 K HN 0.103 nan 8.250 nan 0.000 0.439 175 R N -0.184 120.501 120.500 0.308 0.000 2.073 175 R HA -0.038 4.301 4.340 -0.000 0.000 0.234 175 R C 2.232 178.719 176.300 0.311 0.000 1.134 175 R CA 2.101 58.356 56.100 0.258 0.000 0.952 175 R CB -1.100 29.350 30.300 0.251 0.000 0.850 175 R HN 0.328 nan 8.270 nan 0.000 0.433 176 G N -0.791 108.365 108.800 0.593 0.000 2.450 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 176 G C 1.334 176.528 174.900 0.491 0.000 1.130 176 G CA 0.955 46.434 45.100 0.632 0.000 0.760 176 G HN 0.503 nan 8.290 nan 0.000 0.557 177 Y N 0.902 121.427 120.300 0.374 0.000 2.263 177 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 177 Y C 2.783 178.732 175.900 0.081 0.000 1.130 177 Y CA 1.605 59.803 58.100 0.162 0.000 1.179 177 Y CB 0.263 38.794 38.460 0.118 0.000 0.998 177 Y HN 0.118 nan 8.280 nan 0.000 0.532 178 E N -0.026 120.319 120.200 0.242 0.000 2.152 178 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 178 E C 2.081 178.695 176.600 0.024 0.000 0.983 178 E CA 0.589 57.061 56.400 0.120 0.000 0.818 178 E CB -0.413 29.363 29.700 0.128 0.000 0.758 178 E HN 0.400 nan 8.360 nan 0.000 0.467 179 L N 0.235 121.467 121.223 0.016 0.000 2.261 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 179 L C 2.079 178.940 176.870 -0.015 0.000 1.114 179 L CA 1.725 56.548 54.840 -0.028 0.000 0.777 179 L CB -0.719 41.299 42.059 -0.068 0.000 0.910 179 L HN 0.150 nan 8.230 nan 0.000 0.440 180 G N -2.755 106.012 108.800 -0.056 0.000 2.492 180 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 180 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 180 G C 1.493 176.317 174.900 -0.126 0.000 1.147 180 G CA 0.006 45.036 45.100 -0.117 0.000 0.809 180 G HN 0.248 nan 8.290 nan 0.000 0.533 181 Q N 1.100 120.817 119.800 -0.138 0.000 2.119 181 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 181 Q C 2.882 178.875 176.000 -0.012 0.000 0.972 181 Q CA 1.144 56.897 55.803 -0.082 0.000 0.847 181 Q CB -0.531 28.182 28.738 -0.042 0.000 0.903 181 Q HN 0.365 nan 8.270 nan 0.000 0.433 182 S N 0.256 115.957 115.700 0.002 0.000 2.372 182 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 182 S C 1.752 176.391 174.600 0.065 0.000 1.044 182 S CA 1.284 59.501 58.200 0.029 0.000 1.050 182 S CB -0.144 63.072 63.200 0.027 0.000 0.901 182 S HN 0.293 nan 8.310 nan 0.000 0.447 183 R N 0.772 121.318 120.500 0.077 0.000 2.103 183 R HA -0.036 4.304 4.340 -0.000 0.000 0.242 183 R C 2.221 178.628 176.300 0.178 0.000 1.142 183 R CA 0.920 57.120 56.100 0.167 0.000 0.960 183 R CB -1.542 28.868 30.300 0.184 0.000 0.858 183 R HN 0.381 nan 8.270 nan 0.000 0.439 184 V N 0.836 120.816 119.914 0.109 0.000 2.515 184 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 184 V C 2.232 178.354 176.094 0.047 0.000 1.058 184 V CA 1.375 63.735 62.300 0.099 0.000 1.064 184 V CB -0.308 31.558 31.823 0.072 0.000 0.675 184 V HN 0.188 nan 8.190 nan 0.000 0.461 185 I N -1.344 119.240 120.570 0.023 0.000 2.876 185 I HA -0.135 4.035 4.170 -0.000 0.000 0.264 185 I C 2.104 178.202 176.117 -0.031 0.000 1.204 185 I CA 0.708 61.992 61.300 -0.028 0.000 1.485 185 I CB -0.071 37.920 38.000 -0.014 0.000 1.103 185 I HN 0.342 nan 8.210 nan 0.000 0.446 186 c N 0.861 119.488 118.600 0.046 0.000 2.626 186 c HA 0.296 4.866 4.570 -0.000 0.000 0.266 186 c C 1.998 176.108 174.090 0.034 0.000 1.317 186 c CA 0.611 56.987 56.329 0.079 0.000 1.716 186 c CB -1.694 40.964 42.510 0.247 0.000 1.819 186 c HN 0.761 nan 8.230 nan 0.000 0.578 187 G N -0.313 108.511 108.800 0.041 0.000 2.168 187 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 187 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 187 G C 0.408 175.337 174.900 0.049 0.000 0.977 187 G CA 0.805 45.968 45.100 0.105 0.000 0.659 187 G HN 0.560 nan 8.290 nan 0.000 0.533 188 Y N 0.051 120.395 120.300 0.073 0.000 2.365 188 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 188 Y C 1.806 177.502 175.900 -0.341 0.000 1.119 188 Y CA 1.370 59.467 58.100 -0.004 0.000 1.203 188 Y CB 0.342 38.804 38.460 0.004 0.000 1.026 188 Y HN 0.446 nan 8.280 nan 0.000 0.549 189 H N -2.977 116.118 119.070 0.042 0.000 2.980 189 H HA 0.115 4.671 4.556 0.000 0.000 0.367 189 H C -1.240 174.078 175.328 -0.016 0.000 1.206 189 H CA -1.521 54.508 56.048 -0.032 0.000 1.126 189 H CB 0.793 30.591 29.762 0.060 0.000 1.838 189 H HN -0.014 nan 8.280 nan 0.000 0.552 190 W N 0.979 122.408 121.300 0.215 0.000 2.215 190 W HA 0.073 4.733 4.660 0.000 0.000 0.342 190 W C 1.796 178.389 176.519 0.122 0.000 1.237 190 W CA -0.296 57.136 57.345 0.144 0.000 1.283 190 W CB 0.723 30.254 29.460 0.118 0.000 1.131 190 W HN 0.639 nan 8.180 nan 0.000 0.606 191 Q N 1.358 121.365 119.800 0.346 0.000 2.045 191 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 191 Q C 2.230 178.327 176.000 0.161 0.000 0.991 191 Q CA 3.064 58.975 55.803 0.180 0.000 0.851 191 Q CB -0.790 28.020 28.738 0.121 0.000 0.911 191 Q HN 0.530 nan 8.270 nan 0.000 0.418 192 S N -0.394 115.418 115.700 0.188 0.000 2.462 192 S HA -0.172 4.298 4.470 -0.000 0.000 0.243 192 S C 1.224 175.985 174.600 0.269 0.000 1.003 192 S CA 1.364 59.672 58.200 0.180 0.000 0.970 192 S CB -0.341 62.934 63.200 0.125 0.000 0.762 192 S HN 0.413 nan 8.310 nan 0.000 0.510 193 D N 1.178 121.762 120.400 0.307 0.000 2.213 193 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 193 D C 2.087 178.383 176.300 -0.007 0.000 0.961 193 D CA 0.768 54.925 54.000 0.262 0.000 0.853 193 D CB -0.203 40.835 40.800 0.397 0.000 0.967 193 D HN 0.390 nan 8.370 nan 0.000 0.496 194 V N 1.806 121.711 119.914 -0.014 0.000 2.323 194 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 194 V C 1.936 177.930 176.094 -0.167 0.000 1.041 194 V CA 1.546 63.765 62.300 -0.135 0.000 1.025 194 V CB -0.377 31.373 31.823 -0.122 0.000 0.656 194 V HN 0.002 nan 8.190 nan 0.000 0.451 195 D N 1.124 121.462 120.400 -0.105 0.000 2.087 195 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 195 D C 2.191 178.421 176.300 -0.116 0.000 0.993 195 D CA 1.899 55.832 54.000 -0.111 0.000 0.828 195 D CB -0.549 40.230 40.800 -0.034 0.000 0.968 195 D HN 0.420 nan 8.370 nan 0.000 0.448 196 A N 0.644 123.415 122.820 -0.082 0.000 2.131 196 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 196 A C 2.181 179.643 177.584 -0.204 0.000 1.158 196 A CA 1.880 53.831 52.037 -0.143 0.000 0.665 196 A CB -0.472 18.381 19.000 -0.245 0.000 0.795 196 A HN 0.244 nan 8.150 nan 0.000 0.460 197 A N -0.356 122.342 122.820 -0.203 0.000 2.016 197 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 197 A C 2.110 179.623 177.584 -0.119 0.000 1.162 197 A CA 0.718 52.650 52.037 -0.175 0.000 0.662 197 A CB -0.287 18.601 19.000 -0.187 0.000 0.812 197 A HN 0.463 nan 8.150 nan 0.000 0.450 198 R N -0.289 120.100 120.500 -0.185 0.000 2.189 198 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 198 R C 1.862 178.149 176.300 -0.023 0.000 1.092 198 R CA 1.178 57.132 56.100 -0.244 0.000 0.989 198 R CB -0.677 29.249 30.300 -0.624 0.000 0.876 198 R HN 0.429 nan 8.270 nan 0.000 0.457 199 V N 1.268 121.161 119.914 -0.035 0.000 2.270 199 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 199 V C 2.600 178.722 176.094 0.046 0.000 1.043 199 V CA 1.920 64.233 62.300 0.022 0.000 1.014 199 V CB -0.524 31.294 31.823 -0.009 0.000 0.645 199 V HN 0.170 nan 8.190 nan 0.000 0.447 200 V N -0.409 119.510 119.914 0.008 0.000 2.515 200 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 200 V C 2.436 178.560 176.094 0.050 0.000 1.058 200 V CA 1.943 64.252 62.300 0.016 0.000 1.064 200 V CB -1.745 30.069 31.823 -0.015 0.000 0.675 200 V HN 0.432 nan 8.190 nan 0.000 0.461 201 G N 1.169 110.020 108.800 0.085 0.000 2.440 201 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 201 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 201 G C 1.864 176.870 174.900 0.177 0.000 1.154 201 G CA 1.641 46.829 45.100 0.148 0.000 0.767 201 G HN 0.797 nan 8.290 nan 0.000 0.552 202 S N 0.684 116.539 115.700 0.258 0.000 2.436 202 S HA 0.333 4.803 4.470 -0.000 0.000 0.228 202 S C 2.493 177.143 174.600 0.083 0.000 1.014 202 S CA 1.210 59.523 58.200 0.190 0.000 0.950 202 S CB -0.182 63.202 63.200 0.307 0.000 0.784 202 S HN 0.532 nan 8.310 nan 0.000 0.504 203 A N 1.034 123.896 122.820 0.070 0.000 2.066 203 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 203 A C 2.299 179.889 177.584 0.011 0.000 1.157 203 A CA 1.075 53.134 52.037 0.037 0.000 0.670 203 A CB -0.846 18.174 19.000 0.033 0.000 0.804 203 A HN 0.567 nan 8.150 nan 0.000 0.453 204 V N -0.454 119.461 119.914 0.001 0.000 2.488 204 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 204 V C 2.295 178.333 176.094 -0.094 0.000 1.046 204 V CA 2.150 64.428 62.300 -0.037 0.000 1.053 204 V CB -0.267 31.535 31.823 -0.036 0.000 0.679 204 V HN 0.290 nan 8.190 nan 0.000 0.458 205 V N 0.985 120.844 119.914 -0.091 0.000 2.392 205 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 205 V C 2.871 178.968 176.094 0.005 0.000 1.059 205 V CA 2.067 64.285 62.300 -0.137 0.000 1.051 205 V CB -1.370 30.417 31.823 -0.060 0.000 0.658 205 V HN 0.663 nan 8.190 nan 0.000 0.455 206 A N 0.197 123.035 122.820 0.030 0.000 1.865 206 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 206 A C 2.422 180.025 177.584 0.031 0.000 1.191 206 A CA 2.689 54.756 52.037 0.050 0.000 0.623 206 A CB -1.120 17.889 19.000 0.017 0.000 0.826 206 A HN 0.515 nan 8.150 nan 0.000 0.444 207 T N 0.331 114.872 114.554 -0.021 0.000 2.788 207 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 207 T C 1.802 176.443 174.700 -0.098 0.000 1.044 207 T CA 1.290 63.369 62.100 -0.035 0.000 1.139 207 T CB -0.335 68.516 68.868 -0.029 0.000 0.867 207 T HN 0.326 nan 8.240 nan 0.000 0.454 208 L N -0.005 121.065 121.223 -0.256 0.000 2.046 208 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 208 L C 2.456 179.046 176.870 -0.467 0.000 1.077 208 L CA 1.516 56.008 54.840 -0.579 0.000 0.747 208 L CB -0.464 40.894 42.059 -1.169 0.000 0.896 208 L HN 0.354 nan 8.230 nan 0.000 0.432 209 H N -1.500 117.440 119.070 -0.216 0.000 2.543 209 H HA -0.125 4.432 4.556 0.000 0.000 0.286 209 H C 1.960 177.342 175.328 0.089 0.000 1.037 209 H CA 1.563 57.680 56.048 0.115 0.000 1.250 209 H CB 0.099 29.903 29.762 0.071 0.000 1.373 209 H HN 0.352 nan 8.280 nan 0.000 0.580 210 T N -2.613 112.006 114.554 0.109 0.000 3.122 210 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 210 T C 0.567 175.301 174.700 0.056 0.000 1.067 210 T CA -0.505 61.641 62.100 0.076 0.000 0.966 210 T CB -0.079 68.816 68.868 0.046 0.000 1.002 210 T HN 0.179 nan 8.240 nan 0.000 0.542 211 N N 1.708 120.443 118.700 0.057 0.000 2.469 211 N HA 0.254 4.994 4.740 -0.000 0.000 0.253 211 N C -2.213 173.319 175.510 0.037 0.000 0.970 211 N CA -2.027 51.049 53.050 0.043 0.000 0.940 211 N CB 2.279 40.776 38.487 0.016 0.000 1.128 211 N HN -0.104 nan 8.380 nan 0.000 0.503 212 P HA -0.209 nan 4.420 nan 0.000 0.217 212 P C 0.958 178.251 177.300 -0.012 0.000 1.158 212 P CA 1.767 64.874 63.100 0.013 0.000 0.887 212 P CB 0.215 31.931 31.700 0.028 0.000 0.792 213 A N -1.671 121.162 122.820 0.022 0.000 1.933 213 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 213 A C 2.131 179.607 177.584 -0.181 0.000 1.175 213 A CA 1.506 53.578 52.037 0.058 0.000 0.628 213 A CB -1.712 17.470 19.000 0.304 0.000 0.814 213 A HN 0.202 nan 8.150 nan 0.000 0.444 214 F N 0.772 120.338 119.950 -0.641 0.000 2.163 214 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 214 F C 2.486 178.040 175.800 -0.410 0.000 1.094 214 F CA 1.676 59.130 58.000 -0.911 0.000 1.290 214 F CB -0.336 38.116 39.000 -0.914 0.000 1.017 214 F HN 0.255 nan 8.300 nan 0.000 0.483 215 Q N 0.419 120.020 119.800 -0.333 0.000 1.956 215 Q HA -0.307 4.033 4.340 -0.000 0.000 0.208 215 Q C 2.117 177.932 176.000 -0.309 0.000 0.998 215 Q CA 2.162 57.787 55.803 -0.296 0.000 0.855 215 Q CB -1.065 27.622 28.738 -0.085 0.000 0.928 215 Q HN 0.439 nan 8.270 nan 0.000 0.418 216 Q N 0.863 120.553 119.800 -0.183 0.000 1.954 216 Q HA -0.280 4.060 4.340 -0.000 0.000 0.215 216 Q C 2.067 177.973 176.000 -0.158 0.000 1.026 216 Q CA 2.523 58.252 55.803 -0.124 0.000 0.881 216 Q CB -0.519 28.185 28.738 -0.057 0.000 0.977 216 Q HN 0.339 nan 8.270 nan 0.000 0.416 217 Q N -0.628 119.069 119.800 -0.171 0.000 2.135 217 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 217 Q C 1.745 177.601 176.000 -0.241 0.000 0.981 217 Q CA 1.377 57.095 55.803 -0.142 0.000 0.856 217 Q CB -0.464 28.245 28.738 -0.048 0.000 0.902 217 Q HN 0.411 nan 8.270 nan 0.000 0.425 218 L N 0.506 121.434 121.223 -0.492 0.000 2.083 218 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 218 L C 2.267 178.985 176.870 -0.252 0.000 1.083 218 L CA 2.375 56.899 54.840 -0.527 0.000 0.752 218 L CB -1.004 40.493 42.059 -0.937 0.000 0.899 218 L HN 0.523 nan 8.230 nan 0.000 0.433 219 Q N -0.306 119.372 119.800 -0.204 0.000 1.993 219 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 219 Q C 2.135 178.108 176.000 -0.046 0.000 0.984 219 Q CA 1.953 57.698 55.803 -0.097 0.000 0.837 219 Q CB -0.282 28.408 28.738 -0.081 0.000 0.902 219 Q HN 0.518 nan 8.270 nan 0.000 0.423 220 K N 0.382 120.756 120.400 -0.044 0.000 2.074 220 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 220 K C 2.213 178.835 176.600 0.036 0.000 1.048 220 K CA 1.272 57.559 56.287 -0.000 0.000 0.926 220 K CB -0.312 32.187 32.500 -0.001 0.000 0.713 220 K HN 0.376 nan 8.250 nan 0.000 0.444 221 A N 1.739 124.566 122.820 0.012 0.000 1.908 221 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 221 A C 2.001 179.673 177.584 0.146 0.000 1.181 221 A CA 1.805 53.882 52.037 0.066 0.000 0.627 221 A CB -0.325 18.666 19.000 -0.015 0.000 0.818 221 A HN 0.188 nan 8.150 nan 0.000 0.445 222 K N -0.471 119.981 120.400 0.087 0.000 2.057 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 222 K C 2.328 179.021 176.600 0.155 0.000 1.050 222 K CA 1.066 57.435 56.287 0.136 0.000 0.935 222 K CB -0.339 32.198 32.500 0.063 0.000 0.715 222 K HN 0.436 nan 8.250 nan 0.000 0.439 223 A N 1.503 124.378 122.820 0.092 0.000 1.841 223 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 223 A C 2.098 179.737 177.584 0.092 0.000 1.199 223 A CA 1.931 54.008 52.037 0.067 0.000 0.621 223 A CB -0.798 18.228 19.000 0.042 0.000 0.835 223 A HN 0.444 nan 8.150 nan 0.000 0.445 224 E N -1.227 119.052 120.200 0.133 0.000 2.187 224 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 224 E C 1.752 178.501 176.600 0.249 0.000 1.004 224 E CA 1.652 58.169 56.400 0.195 0.000 0.813 224 E CB -0.291 29.544 29.700 0.225 0.000 0.736 224 E HN 0.558 nan 8.360 nan 0.000 0.468 225 F N 1.476 121.472 119.950 0.076 0.000 2.134 225 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 225 F C 2.220 177.866 175.800 -0.258 0.000 1.097 225 F CA 1.436 59.328 58.000 -0.181 0.000 1.264 225 F CB -0.870 38.111 39.000 -0.032 0.000 1.001 225 F HN 0.073 nan 8.300 nan 0.000 0.479 226 A N -0.106 122.518 122.820 -0.326 0.000 2.093 226 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 226 A C 1.954 179.314 177.584 -0.373 0.000 1.162 226 A CA 1.845 53.646 52.037 -0.393 0.000 0.655 226 A CB -0.583 18.319 19.000 -0.163 0.000 0.805 226 A HN 0.518 nan 8.150 nan 0.000 0.461 227 Q N -0.025 119.620 119.800 -0.259 0.000 1.838 227 Q HA 0.110 4.450 4.340 -0.000 0.000 0.242 227 Q C 1.154 177.067 176.000 -0.146 0.000 0.966 227 Q CA 1.377 57.104 55.803 -0.126 0.000 0.870 227 Q CB -1.249 27.516 28.738 0.045 0.000 0.911 227 Q HN 0.924 nan 8.270 nan 0.000 0.434 228 H N 0.000 119.052 119.070 -0.030 0.000 2.539 228 H HA 0.000 4.556 4.556 0.000 0.000 0.296 228 H CA 0.000 56.060 56.048 0.020 0.000 1.023 228 H CB 0.000 29.832 29.762 0.117 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496