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 1c8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIFREIASS MKGENVFISP PSISSVLTIL YYGANGSTAE QLSKYVEKEA DATA SEQUENCE DKNKDDISFK SMNKVYGRYS AVFKDSFLRK IGDNFQTVDF TDSRTVDAIN DATA SEQUENCE KSVDIFTEGK INPLLDEPLS PDTSLLAISA VYFKAKWLMP FEKEFTSDYP DATA SEQUENCE FYVSPTEMVD VSMMSMYGEA FNHASVKESF GNFSIIELPY VGDTSMVVIL DATA SEQUENCE PDNIDGLESI EQNLTDTNFK KWSDSMDAMF IDVHIPKFKV TGSYNLVDAL DATA SEQUENCE VKLGLTEVFG STGDYSNMSN SDVSVDAMIH KTYIDVNEEY TEAAAATSAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 D N 1.554 121.983 120.400 0.048 0.000 2.149 2 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 2 D C 1.704 178.043 176.300 0.065 0.000 0.990 2 D CA 1.420 55.454 54.000 0.056 0.000 0.839 2 D CB -0.624 40.208 40.800 0.053 0.000 0.948 2 D HN 0.479 nan 8.370 nan 0.000 0.460 3 I N -0.623 119.998 120.570 0.085 0.000 2.315 3 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 3 I C 2.269 178.375 176.117 -0.019 0.000 1.117 3 I CA 0.754 62.069 61.300 0.025 0.000 1.404 3 I CB -0.270 37.733 38.000 0.006 0.000 1.071 3 I HN -0.102 nan 8.210 nan 0.000 0.419 4 F N 1.825 121.708 119.950 -0.110 0.000 2.113 4 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 4 F C 2.634 178.373 175.800 -0.101 0.000 1.103 4 F CA 1.517 59.436 58.000 -0.135 0.000 1.248 4 F CB -0.286 38.634 39.000 -0.133 0.000 0.999 4 F HN -0.207 nan 8.300 nan 0.000 0.475 5 R N 0.818 121.333 120.500 0.024 0.000 2.112 5 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 5 R C 2.334 178.535 176.300 -0.164 0.000 1.137 5 R CA 2.183 58.251 56.100 -0.053 0.000 0.944 5 R CB -0.557 29.755 30.300 0.020 0.000 0.857 5 R HN 0.288 nan 8.270 nan 0.000 0.435 6 E N 0.140 120.271 120.200 -0.114 0.000 2.023 6 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 6 E C 2.066 178.567 176.600 -0.164 0.000 1.003 6 E CA 1.327 57.661 56.400 -0.109 0.000 0.809 6 E CB -0.315 29.345 29.700 -0.066 0.000 0.755 6 E HN 0.317 nan 8.360 nan 0.000 0.449 7 I N 1.176 121.609 120.570 -0.228 0.000 2.127 7 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 7 I C 2.479 178.419 176.117 -0.295 0.000 1.075 7 I CA 1.318 62.466 61.300 -0.253 0.000 1.334 7 I CB -1.531 36.250 38.000 -0.366 0.000 1.040 7 I HN -0.020 nan 8.210 nan 0.000 0.405 8 A N -0.086 122.428 122.820 -0.509 0.000 1.972 8 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 8 A C 2.602 180.042 177.584 -0.242 0.000 1.169 8 A CA 2.077 53.829 52.037 -0.476 0.000 0.635 8 A CB -0.744 17.757 19.000 -0.832 0.000 0.810 8 A HN 0.462 nan 8.150 nan 0.000 0.446 9 S N 0.298 115.877 115.700 -0.201 0.000 2.368 9 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 9 S C 2.327 176.882 174.600 -0.075 0.000 1.029 9 S CA 2.114 60.247 58.200 -0.111 0.000 0.988 9 S CB -0.554 62.592 63.200 -0.089 0.000 0.838 9 S HN 0.868 nan 8.310 nan 0.000 0.462 10 S N 2.260 117.915 115.700 -0.075 0.000 2.355 10 S HA -0.019 4.451 4.470 -0.001 0.000 0.222 10 S C 1.376 175.961 174.600 -0.025 0.000 1.031 10 S CA 1.013 59.188 58.200 -0.041 0.000 0.993 10 S CB -0.793 62.387 63.200 -0.033 0.000 0.859 10 S HN 0.760 nan 8.310 nan 0.000 0.453 11 M N 1.407 120.992 119.600 -0.025 0.000 3.428 11 M HA 0.590 5.069 4.480 -0.001 0.000 0.229 11 M C -0.111 176.183 176.300 -0.009 0.000 1.299 11 M CA -0.617 54.683 55.300 0.000 0.000 1.405 11 M CB -0.147 32.477 32.600 0.040 0.000 1.119 11 M HN 0.150 nan 8.290 nan 0.000 0.613 12 K N 0.875 121.267 120.400 -0.013 0.000 2.436 12 K HA 0.469 4.788 4.320 -0.001 0.000 0.275 12 K C 1.209 177.815 176.600 0.010 0.000 0.999 12 K CA 0.385 56.667 56.287 -0.008 0.000 0.980 12 K CB -0.359 32.138 32.500 -0.006 0.000 0.919 12 K HN 1.112 nan 8.250 nan 0.000 0.484 13 G N 0.544 109.355 108.800 0.019 0.000 2.159 13 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.256 13 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.256 13 G C -0.021 174.900 174.900 0.035 0.000 0.977 13 G CA 0.586 45.705 45.100 0.032 0.000 0.652 13 G HN 0.832 nan 8.290 nan 0.000 0.531 14 E N -0.068 120.152 120.200 0.033 0.000 2.256 14 E HA 0.458 4.807 4.350 -0.001 0.000 0.267 14 E C -0.424 176.212 176.600 0.061 0.000 0.892 14 E CA -1.106 55.320 56.400 0.043 0.000 0.775 14 E CB 0.901 30.631 29.700 0.049 0.000 1.207 14 E HN 0.227 nan 8.360 nan 0.000 0.420 15 N N 0.671 119.409 118.700 0.065 0.000 2.407 15 N HA 0.175 4.914 4.740 -0.001 0.000 0.250 15 N C -1.063 174.557 175.510 0.183 0.000 1.236 15 N CA 0.132 53.236 53.050 0.091 0.000 0.879 15 N CB 0.792 39.323 38.487 0.074 0.000 1.088 15 N HN 0.163 nan 8.380 nan 0.000 0.450 16 V N 2.934 122.980 119.914 0.220 0.000 2.888 16 V HA 0.761 4.880 4.120 -0.001 0.000 0.309 16 V C -2.024 174.313 176.094 0.406 0.000 1.114 16 V CA -0.733 61.734 62.300 0.278 0.000 0.940 16 V CB 1.487 33.328 31.823 0.030 0.000 1.021 16 V HN 0.562 nan 8.190 nan 0.000 0.426 17 F N 7.931 128.003 119.950 0.204 0.000 2.787 17 F HA 0.723 5.249 4.527 -0.001 0.000 0.340 17 F C -0.834 175.072 175.800 0.176 0.000 1.232 17 F CA -0.921 57.206 58.000 0.212 0.000 1.051 17 F CB 1.282 40.427 39.000 0.241 0.000 1.330 17 F HN 0.742 nan 8.300 nan 0.000 0.522 18 I N 1.299 121.761 120.570 -0.181 0.000 3.206 18 I HA 0.789 4.958 4.170 -0.001 0.000 0.313 18 I C -1.119 174.842 176.117 -0.261 0.000 1.103 18 I CA -0.953 60.228 61.300 -0.198 0.000 0.985 18 I CB 2.283 40.147 38.000 -0.227 0.000 1.240 18 I HN 0.442 nan 8.210 nan 0.000 0.464 19 S N 2.704 118.391 115.700 -0.021 0.000 2.399 19 S HA 0.492 4.962 4.470 -0.001 0.000 0.215 19 S C -1.940 172.661 174.600 0.000 0.000 1.456 19 S CA -1.408 56.780 58.200 -0.019 0.000 1.199 19 S CB 0.477 63.739 63.200 0.102 0.000 1.063 19 S HN 0.580 nan 8.310 nan 0.000 0.476 20 P HA -0.178 nan 4.420 nan 0.000 0.220 20 P C -1.506 175.800 177.300 0.011 0.000 1.155 20 P CA 1.615 64.686 63.100 -0.048 0.000 0.880 20 P CB -0.604 31.052 31.700 -0.072 0.000 0.790 21 P HA -0.142 nan 4.420 nan 0.000 0.214 21 P C 1.809 179.193 177.300 0.140 0.000 1.162 21 P CA 1.634 64.788 63.100 0.090 0.000 0.879 21 P CB -0.333 31.435 31.700 0.114 0.000 0.786 22 S N -0.429 115.388 115.700 0.196 0.000 2.365 22 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 22 S C 2.077 176.788 174.600 0.185 0.000 1.039 22 S CA 1.251 59.581 58.200 0.215 0.000 1.033 22 S CB -0.989 62.383 63.200 0.287 0.000 0.887 22 S HN 0.010 nan 8.310 nan 0.000 0.447 23 I N 0.407 121.065 120.570 0.147 0.000 2.163 23 I HA -0.120 4.049 4.170 -0.001 0.000 0.240 23 I C 2.712 178.862 176.117 0.055 0.000 1.081 23 I CA 1.365 62.699 61.300 0.058 0.000 1.353 23 I CB -0.522 37.416 38.000 -0.104 0.000 1.054 23 I HN 0.319 nan 8.210 nan 0.000 0.407 24 S N -0.209 115.527 115.700 0.060 0.000 2.419 24 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 24 S C 2.231 176.869 174.600 0.064 0.000 1.016 24 S CA 1.706 59.947 58.200 0.070 0.000 0.974 24 S CB -0.303 62.941 63.200 0.074 0.000 0.786 24 S HN 0.456 nan 8.310 nan 0.000 0.492 25 S N 0.580 116.329 115.700 0.081 0.000 2.353 25 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 25 S C 2.015 176.660 174.600 0.074 0.000 1.035 25 S CA 1.916 60.166 58.200 0.082 0.000 1.025 25 S CB -0.684 62.575 63.200 0.098 0.000 0.902 25 S HN 0.623 nan 8.310 nan 0.000 0.440 26 V N 0.498 120.461 119.914 0.082 0.000 2.379 26 V HA 0.027 4.146 4.120 -0.001 0.000 0.245 26 V C 2.296 178.436 176.094 0.077 0.000 1.044 26 V CA 1.705 64.057 62.300 0.087 0.000 1.036 26 V CB -1.158 30.725 31.823 0.100 0.000 0.664 26 V HN 0.531 nan 8.190 nan 0.000 0.453 27 L N 0.767 122.025 121.223 0.060 0.000 2.189 27 L HA -0.177 4.162 4.340 -0.001 0.000 0.214 27 L C 2.771 179.667 176.870 0.044 0.000 1.097 27 L CA 2.242 57.109 54.840 0.045 0.000 0.764 27 L CB -1.098 40.967 42.059 0.009 0.000 0.900 27 L HN 0.446 nan 8.230 nan 0.000 0.436 28 T N -0.239 114.313 114.554 -0.003 0.000 2.857 28 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 28 T C 1.898 176.468 174.700 -0.217 0.000 1.048 28 T CA 0.937 62.952 62.100 -0.142 0.000 1.139 28 T CB -0.056 68.724 68.868 -0.146 0.000 0.874 28 T HN 0.182 nan 8.240 nan 0.000 0.455 29 I N 0.757 121.340 120.570 0.022 0.000 2.090 29 I HA -0.163 4.007 4.170 -0.001 0.000 0.236 29 I C 2.229 178.509 176.117 0.270 0.000 1.064 29 I CA 1.009 62.435 61.300 0.210 0.000 1.324 29 I CB -0.470 37.653 38.000 0.205 0.000 1.044 29 I HN 0.129 nan 8.210 nan 0.000 0.399 30 L N 0.100 121.439 121.223 0.193 0.000 2.103 30 L HA -0.296 4.043 4.340 -0.001 0.000 0.215 30 L C 2.465 179.514 176.870 0.298 0.000 1.080 30 L CA 1.955 56.922 54.840 0.212 0.000 0.764 30 L CB -1.298 40.851 42.059 0.149 0.000 0.890 30 L HN 0.309 nan 8.230 nan 0.000 0.435 31 Y N -1.096 119.237 120.300 0.054 0.000 2.145 31 Y HA -0.303 4.247 4.550 -0.001 0.000 0.286 31 Y C 2.503 178.470 175.900 0.111 0.000 1.145 31 Y CA 1.505 59.607 58.100 0.004 0.000 1.148 31 Y CB -0.772 37.594 38.460 -0.157 0.000 0.981 31 Y HN 0.241 nan 8.280 nan 0.000 0.507 32 Y N -0.545 119.794 120.300 0.065 0.000 2.193 32 Y HA -0.238 4.311 4.550 -0.001 0.000 0.285 32 Y C 2.637 178.619 175.900 0.136 0.000 1.166 32 Y CA 0.647 58.756 58.100 0.014 0.000 1.181 32 Y CB -0.599 37.958 38.460 0.163 0.000 0.976 32 Y HN 0.268 nan 8.280 nan 0.000 0.520 33 G N -0.486 108.559 108.800 0.407 0.000 2.539 33 G HA2 0.167 4.126 3.960 -0.001 0.000 0.215 33 G HA3 0.167 4.126 3.960 -0.001 0.000 0.215 33 G C 0.710 175.657 174.900 0.079 0.000 1.141 33 G CA 0.303 45.479 45.100 0.127 0.000 0.806 33 G HN 0.362 nan 8.290 nan 0.000 0.533 34 A N 0.025 122.896 122.820 0.084 0.000 2.448 34 A HA 0.504 4.823 4.320 -0.001 0.000 0.239 34 A C 0.042 177.531 177.584 -0.158 0.000 1.080 34 A CA 0.248 52.215 52.037 -0.116 0.000 0.779 34 A CB 0.211 19.145 19.000 -0.111 0.000 1.026 34 A HN 0.438 nan 8.150 nan 0.000 0.499 35 N N -1.740 116.846 118.700 -0.189 0.000 2.494 35 N HA 0.565 5.304 4.740 -0.001 0.000 0.270 35 N C 0.226 175.665 175.510 -0.120 0.000 1.285 35 N CA 0.879 53.852 53.050 -0.129 0.000 0.812 35 N CB 1.465 39.889 38.487 -0.105 0.000 1.557 35 N HN 1.668 nan 8.380 nan 0.000 0.487 36 G N 0.698 109.453 108.800 -0.075 0.000 2.556 36 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.283 36 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.283 36 G C 0.994 175.865 174.900 -0.049 0.000 1.177 36 G CA 1.075 46.139 45.100 -0.060 0.000 0.978 36 G HN 1.382 nan 8.290 nan 0.000 0.554 37 S N -1.289 114.378 115.700 -0.056 0.000 2.368 37 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 37 S C 2.268 176.837 174.600 -0.051 0.000 1.029 37 S CA 2.642 60.817 58.200 -0.041 0.000 0.988 37 S CB -1.013 62.163 63.200 -0.040 0.000 0.838 37 S HN 1.275 nan 8.310 nan 0.000 0.462 38 T N 2.870 117.357 114.554 -0.111 0.000 2.680 38 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 38 T C 2.072 176.731 174.700 -0.069 0.000 1.033 38 T CA 1.731 63.735 62.100 -0.160 0.000 1.152 38 T CB -0.995 67.656 68.868 -0.363 0.000 0.859 38 T HN 0.682 nan 8.240 nan 0.000 0.452 39 A N 1.611 124.410 122.820 -0.035 0.000 1.828 39 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 39 A C 2.190 179.906 177.584 0.219 0.000 1.203 39 A CA 1.741 53.840 52.037 0.104 0.000 0.614 39 A CB -0.783 18.234 19.000 0.029 0.000 0.844 39 A HN 0.570 nan 8.150 nan 0.000 0.445 40 E N -0.775 119.506 120.200 0.134 0.000 2.130 40 E HA -0.286 4.063 4.350 -0.001 0.000 0.196 40 E C 2.207 178.846 176.600 0.064 0.000 0.998 40 E CA 1.419 57.880 56.400 0.101 0.000 0.806 40 E CB -0.185 29.549 29.700 0.055 0.000 0.738 40 E HN 0.780 nan 8.360 nan 0.000 0.459 41 Q N 0.371 120.202 119.800 0.052 0.000 2.291 41 Q HA -0.143 4.197 4.340 -0.001 0.000 0.205 41 Q C 1.802 177.854 176.000 0.086 0.000 0.970 41 Q CA 0.676 56.509 55.803 0.049 0.000 0.876 41 Q CB 0.184 28.932 28.738 0.017 0.000 0.935 41 Q HN 0.193 nan 8.270 nan 0.000 0.455 42 L N -0.379 120.903 121.223 0.098 0.000 2.638 42 L HA 0.122 4.462 4.340 -0.001 0.000 0.232 42 L C 1.964 178.875 176.870 0.068 0.000 1.099 42 L CA 0.919 55.833 54.840 0.124 0.000 0.883 42 L CB 0.144 42.282 42.059 0.131 0.000 1.136 42 L HN 0.211 nan 8.230 nan 0.000 0.492 43 S N -0.850 114.825 115.700 -0.043 0.000 2.419 43 S HA -0.284 4.185 4.470 -0.001 0.000 0.233 43 S C 2.040 176.510 174.600 -0.217 0.000 1.016 43 S CA 1.382 59.384 58.200 -0.330 0.000 0.974 43 S CB -0.653 62.423 63.200 -0.205 0.000 0.786 43 S HN 0.528 nan 8.310 nan 0.000 0.492 44 K N 0.126 120.467 120.400 -0.097 0.000 2.362 44 K HA -0.144 4.175 4.320 -0.001 0.000 0.202 44 K C 0.033 176.339 176.600 -0.491 0.000 1.045 44 K CA 1.243 57.371 56.287 -0.266 0.000 0.936 44 K CB -0.165 32.175 32.500 -0.266 0.000 0.747 44 K HN 0.656 nan 8.250 nan 0.000 0.467 45 Y N -0.641 119.576 120.300 -0.138 0.000 2.715 45 Y HA 0.223 4.773 4.550 -0.001 0.000 0.255 45 Y C -0.520 175.288 175.900 -0.154 0.000 1.139 45 Y CA -0.817 57.215 58.100 -0.115 0.000 1.151 45 Y CB 0.795 39.214 38.460 -0.069 0.000 1.201 45 Y HN -0.290 nan 8.280 nan 0.000 0.556 46 V N 1.775 121.602 119.914 -0.146 0.000 2.461 46 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 46 V C -0.141 175.875 176.094 -0.131 0.000 1.047 46 V CA -0.372 61.791 62.300 -0.228 0.000 0.955 46 V CB 1.202 32.701 31.823 -0.541 0.000 0.988 46 V HN 0.291 nan 8.190 nan 0.000 0.471 47 E N 3.114 123.274 120.200 -0.067 0.000 2.448 47 E HA 0.320 4.669 4.350 -0.001 0.000 0.288 47 E C 0.460 177.082 176.600 0.036 0.000 0.936 47 E CA -0.268 56.125 56.400 -0.012 0.000 0.809 47 E CB 1.418 31.116 29.700 -0.003 0.000 1.408 47 E HN 0.592 nan 8.360 nan 0.000 0.393 48 K N 1.574 122.021 120.400 0.078 0.000 2.574 48 K HA -0.026 4.293 4.320 -0.001 0.000 0.193 48 K C 1.490 178.152 176.600 0.103 0.000 1.035 48 K CA 1.628 57.998 56.287 0.138 0.000 0.982 48 K CB -0.881 31.732 32.500 0.189 0.000 0.795 48 K HN 0.556 nan 8.250 nan 0.000 0.491 49 E N 0.453 120.698 120.200 0.075 0.000 1.993 49 E HA 0.161 4.511 4.350 -0.001 0.000 0.198 49 E C 2.405 179.059 176.600 0.090 0.000 0.999 49 E CA 1.471 57.913 56.400 0.070 0.000 0.850 49 E CB -1.073 28.657 29.700 0.050 0.000 0.796 49 E HN 0.916 nan 8.360 nan 0.000 0.482 50 A N 0.263 123.141 122.820 0.095 0.000 2.235 50 A HA 0.348 4.668 4.320 -0.001 0.000 0.208 50 A C 1.867 179.530 177.584 0.131 0.000 1.172 50 A CA 1.437 53.557 52.037 0.137 0.000 0.786 50 A CB -1.134 17.955 19.000 0.149 0.000 0.804 50 A HN 0.642 nan 8.150 nan 0.000 0.479 51 D N -0.531 119.934 120.400 0.108 0.000 2.346 51 D HA 0.443 5.082 4.640 -0.001 0.000 0.248 51 D C 0.658 177.018 176.300 0.100 0.000 1.173 51 D CA 1.164 55.227 54.000 0.105 0.000 0.878 51 D CB -0.691 40.176 40.800 0.112 0.000 0.919 51 D HN 0.852 nan 8.370 nan 0.000 0.513 52 K N -0.242 120.213 120.400 0.092 0.000 2.246 52 K HA 0.688 5.007 4.320 -0.001 0.000 0.239 52 K C -0.331 176.305 176.600 0.060 0.000 1.089 52 K CA -0.479 55.849 56.287 0.068 0.000 0.892 52 K CB 0.204 32.746 32.500 0.070 0.000 1.334 52 K HN 0.179 nan 8.250 nan 0.000 0.507 53 N N 0.612 119.340 118.700 0.046 0.000 3.025 53 N HA 0.326 5.065 4.740 -0.001 0.000 0.315 53 N C 0.100 175.658 175.510 0.080 0.000 1.511 53 N CA -0.085 52.994 53.050 0.048 0.000 1.097 53 N CB 0.894 39.392 38.487 0.018 0.000 1.395 53 N HN 0.825 nan 8.380 nan 0.000 0.511 54 K N -0.367 120.095 120.400 0.103 0.000 2.868 54 K HA 0.824 5.143 4.320 -0.001 0.000 0.304 54 K C 0.110 176.786 176.600 0.127 0.000 1.007 54 K CA 0.236 56.591 56.287 0.114 0.000 1.123 54 K CB -0.560 32.018 32.500 0.129 0.000 1.408 54 K HN 0.401 nan 8.250 nan 0.000 0.522 55 D N 0.514 121.001 120.400 0.146 0.000 2.721 55 D HA 0.396 5.035 4.640 -0.001 0.000 0.221 55 D C -1.876 174.524 176.300 0.166 0.000 1.208 55 D CA 0.072 54.166 54.000 0.157 0.000 0.755 55 D CB 0.805 41.661 40.800 0.093 0.000 1.732 55 D HN 0.844 nan 8.370 nan 0.000 0.490 56 D N 0.189 120.718 120.400 0.214 0.000 2.468 56 D HA 0.517 5.156 4.640 -0.001 0.000 0.272 56 D C 1.484 177.879 176.300 0.157 0.000 1.221 56 D CA 0.534 54.634 54.000 0.167 0.000 0.860 56 D CB -0.096 40.801 40.800 0.161 0.000 1.190 56 D HN 2.091 nan 8.370 nan 0.000 0.509 57 I N 0.232 120.867 120.570 0.109 0.000 4.801 57 I HA -0.329 3.840 4.170 -0.001 0.000 0.040 57 I C 1.311 177.451 176.117 0.038 0.000 0.632 57 I CA 1.562 62.906 61.300 0.075 0.000 0.573 57 I CB -1.731 36.322 38.000 0.089 0.000 0.559 57 I HN 0.400 nan 8.210 nan 0.000 0.153 58 S N -0.781 114.956 115.700 0.061 0.000 2.900 58 S HA 0.616 5.085 4.470 -0.001 0.000 0.253 58 S C -0.384 174.231 174.600 0.024 0.000 1.029 58 S CA 0.594 58.732 58.200 -0.102 0.000 1.096 58 S CB 0.538 63.497 63.200 -0.401 0.000 1.067 58 S HN 1.595 nan 8.310 nan 0.000 0.610 59 F N 3.905 123.913 119.950 0.096 0.000 2.477 59 F HA 0.570 5.096 4.527 -0.001 0.000 0.335 59 F C -0.663 175.224 175.800 0.145 0.000 1.130 59 F CA -0.698 57.419 58.000 0.195 0.000 0.948 59 F CB 0.974 40.135 39.000 0.270 0.000 1.154 59 F HN -0.109 nan 8.300 nan 0.000 0.439 60 K N 3.947 124.133 120.400 -0.357 0.000 2.378 60 K HA 0.785 5.104 4.320 -0.001 0.000 0.252 60 K C -1.454 175.014 176.600 -0.220 0.000 0.931 60 K CA -0.689 55.490 56.287 -0.180 0.000 0.794 60 K CB 2.016 34.474 32.500 -0.070 0.000 1.181 60 K HN 0.592 nan 8.250 nan 0.000 0.425 61 S N 3.280 118.989 115.700 0.015 0.000 2.638 61 S HA 0.720 5.189 4.470 -0.001 0.000 0.302 61 S C -0.485 174.184 174.600 0.115 0.000 1.096 61 S CA -0.993 57.265 58.200 0.097 0.000 0.953 61 S CB 1.606 64.844 63.200 0.064 0.000 1.107 61 S HN 0.864 nan 8.310 nan 0.000 0.503 62 M N 2.038 121.547 119.600 -0.153 0.000 2.371 62 M HA 0.535 5.014 4.480 -0.001 0.000 0.287 62 M C -2.517 173.628 176.300 -0.257 0.000 1.149 62 M CA -0.375 54.716 55.300 -0.348 0.000 0.929 62 M CB 1.909 33.887 32.600 -1.036 0.000 1.683 62 M HN 0.779 nan 8.290 nan 0.000 0.470 63 N N 3.000 121.603 118.700 -0.162 0.000 2.314 63 N HA 0.709 5.448 4.740 -0.001 0.000 0.304 63 N C -1.893 173.525 175.510 -0.153 0.000 1.073 63 N CA -0.528 52.453 53.050 -0.114 0.000 0.822 63 N CB 2.147 40.608 38.487 -0.043 0.000 1.280 63 N HN 0.561 nan 8.380 nan 0.000 0.489 64 K N 0.350 120.649 120.400 -0.169 0.000 2.565 64 K HA 0.548 4.867 4.320 -0.001 0.000 0.251 64 K C -2.040 174.351 176.600 -0.349 0.000 0.956 64 K CA -0.572 55.524 56.287 -0.318 0.000 0.809 64 K CB 1.778 34.049 32.500 -0.381 0.000 1.267 64 K HN 0.234 nan 8.250 nan 0.000 0.438 65 V N 5.759 125.455 119.914 -0.363 0.000 2.443 65 V HA 0.566 4.685 4.120 -0.001 0.000 0.293 65 V C -1.744 174.173 176.094 -0.295 0.000 1.021 65 V CA -0.405 61.804 62.300 -0.151 0.000 0.848 65 V CB 0.753 32.667 31.823 0.152 0.000 0.998 65 V HN 0.700 nan 8.190 nan 0.000 0.424 66 Y N 4.944 125.282 120.300 0.063 0.000 2.331 66 Y HA 0.762 5.311 4.550 -0.001 0.000 0.338 66 Y C 0.925 176.880 175.900 0.091 0.000 0.992 66 Y CA -0.181 57.883 58.100 -0.060 0.000 1.121 66 Y CB 1.978 40.444 38.460 0.010 0.000 1.184 66 Y HN 0.751 nan 8.280 nan 0.000 0.469 67 G N 2.313 111.127 108.800 0.023 0.000 2.461 67 G HA2 0.442 4.401 3.960 -0.001 0.000 0.329 67 G HA3 0.442 4.401 3.960 -0.001 0.000 0.329 67 G C -1.021 174.079 174.900 0.334 0.000 1.170 67 G CA -1.195 44.109 45.100 0.340 0.000 0.935 67 G HN 0.650 nan 8.290 nan 0.000 0.492 68 R N -0.099 120.739 120.500 0.564 0.000 2.538 68 R HA -0.038 4.301 4.340 -0.001 0.000 0.282 68 R C 0.805 177.273 176.300 0.280 0.000 1.009 68 R CA -0.272 56.067 56.100 0.399 0.000 1.063 68 R CB 0.071 30.598 30.300 0.379 0.000 0.945 68 R HN 0.657 nan 8.270 nan 0.000 0.414 69 Y N 3.226 123.536 120.300 0.016 0.000 2.465 69 Y HA -0.214 4.335 4.550 -0.001 0.000 0.289 69 Y C 1.685 177.626 175.900 0.067 0.000 1.150 69 Y CA 2.105 60.209 58.100 0.007 0.000 1.293 69 Y CB 0.156 38.581 38.460 -0.059 0.000 0.977 69 Y HN 0.669 nan 8.280 nan 0.000 0.556 70 S N -0.705 114.960 115.700 -0.058 0.000 2.483 70 S HA 0.421 4.891 4.470 -0.001 0.000 0.221 70 S C 1.195 175.752 174.600 -0.071 0.000 1.030 70 S CA -0.039 58.068 58.200 -0.154 0.000 0.925 70 S CB -0.609 62.556 63.200 -0.058 0.000 0.795 70 S HN 0.403 nan 8.310 nan 0.000 0.511 71 A N 1.739 124.564 122.820 0.009 0.000 2.366 71 A HA 0.632 4.951 4.320 -0.001 0.000 0.249 71 A C -0.120 177.416 177.584 -0.079 0.000 1.084 71 A CA -0.377 51.605 52.037 -0.092 0.000 0.794 71 A CB 0.525 19.396 19.000 -0.214 0.000 1.034 71 A HN 0.732 nan 8.150 nan 0.000 0.491 72 V N 2.378 122.166 119.914 -0.210 0.000 2.409 72 V HA 0.666 4.785 4.120 -0.001 0.000 0.291 72 V C -1.126 174.828 176.094 -0.233 0.000 1.020 72 V CA -0.622 61.630 62.300 -0.079 0.000 0.848 72 V CB 0.415 32.210 31.823 -0.047 0.000 0.990 72 V HN 0.656 nan 8.190 nan 0.000 0.430 73 F N 5.328 125.308 119.950 0.050 0.000 2.408 73 F HA 0.608 5.134 4.527 -0.001 0.000 0.325 73 F C 0.767 176.562 175.800 -0.007 0.000 1.082 73 F CA -0.738 57.260 58.000 -0.003 0.000 1.032 73 F CB 0.916 39.893 39.000 -0.038 0.000 1.259 73 F HN 0.234 nan 8.300 nan 0.000 0.503 74 K N 1.015 121.522 120.400 0.178 0.000 2.270 74 K HA 0.033 4.352 4.320 -0.001 0.000 0.276 74 K C 0.534 177.212 176.600 0.129 0.000 1.023 74 K CA -0.058 56.299 56.287 0.117 0.000 0.955 74 K CB 1.015 33.570 32.500 0.092 0.000 0.975 74 K HN 0.576 nan 8.250 nan 0.000 0.471 75 D N 1.500 121.941 120.400 0.067 0.000 2.117 75 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 75 D C 1.503 177.804 176.300 0.003 0.000 0.982 75 D CA 1.742 55.759 54.000 0.028 0.000 0.828 75 D CB 0.317 41.125 40.800 0.014 0.000 0.967 75 D HN 0.564 nan 8.370 nan 0.000 0.464 76 S N -0.052 115.660 115.700 0.019 0.000 2.353 76 S HA -0.234 4.235 4.470 -0.001 0.000 0.222 76 S C 2.177 176.765 174.600 -0.020 0.000 1.035 76 S CA 1.192 59.388 58.200 -0.007 0.000 1.025 76 S CB -1.266 61.941 63.200 0.012 0.000 0.902 76 S HN 0.391 nan 8.310 nan 0.000 0.440 77 F N 2.266 122.163 119.950 -0.089 0.000 2.095 77 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 77 F C 1.976 177.671 175.800 -0.176 0.000 1.104 77 F CA 1.079 59.018 58.000 -0.101 0.000 1.232 77 F CB -0.601 38.377 39.000 -0.037 0.000 0.987 77 F HN 0.185 nan 8.300 nan 0.000 0.475 78 L N 0.989 122.068 121.223 -0.241 0.000 2.131 78 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 78 L C 2.492 179.140 176.870 -0.370 0.000 1.092 78 L CA 1.436 56.013 54.840 -0.440 0.000 0.759 78 L CB -0.981 40.932 42.059 -0.243 0.000 0.903 78 L HN 0.093 nan 8.230 nan 0.000 0.435 79 R N -0.129 120.216 120.500 -0.258 0.000 2.073 79 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 79 R C 2.128 178.252 176.300 -0.293 0.000 1.134 79 R CA 1.396 57.367 56.100 -0.215 0.000 0.952 79 R CB -0.483 29.727 30.300 -0.150 0.000 0.850 79 R HN 0.455 nan 8.270 nan 0.000 0.433 80 K N 0.104 120.249 120.400 -0.425 0.000 2.001 80 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 80 K C 2.130 178.430 176.600 -0.500 0.000 1.048 80 K CA 1.047 56.989 56.287 -0.574 0.000 0.932 80 K CB -0.289 31.612 32.500 -0.998 0.000 0.715 80 K HN -0.048 nan 8.250 nan 0.000 0.437 81 I N 1.019 121.248 120.570 -0.569 0.000 2.454 81 I HA -0.169 4.000 4.170 -0.001 0.000 0.254 81 I C 1.650 177.620 176.117 -0.246 0.000 1.156 81 I CA 1.445 62.512 61.300 -0.387 0.000 1.433 81 I CB -1.250 36.408 38.000 -0.570 0.000 1.082 81 I HN 0.463 nan 8.210 nan 0.000 0.432 82 G N 0.173 108.818 108.800 -0.258 0.000 2.672 82 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.324 82 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.324 82 G C 0.641 175.487 174.900 -0.090 0.000 1.286 82 G CA 0.552 45.560 45.100 -0.153 0.000 1.004 82 G HN 0.560 nan 8.290 nan 0.000 0.548 83 D N 0.824 121.185 120.400 -0.065 0.000 2.597 83 D HA 0.587 5.226 4.640 -0.001 0.000 0.228 83 D C 0.943 177.210 176.300 -0.054 0.000 1.120 83 D CA 1.333 55.307 54.000 -0.044 0.000 1.083 83 D CB -1.648 39.131 40.800 -0.036 0.000 1.116 83 D HN 1.981 nan 8.370 nan 0.000 0.487 84 N N 0.331 119.000 118.700 -0.052 0.000 2.706 84 N HA 0.373 5.112 4.740 -0.001 0.000 0.219 84 N C -0.715 174.758 175.510 -0.061 0.000 1.336 84 N CA -0.444 52.553 53.050 -0.089 0.000 1.663 84 N CB -0.581 37.852 38.487 -0.090 0.000 1.373 84 N HN 0.499 nan 8.380 nan 0.000 0.619 85 F N 1.030 120.853 119.950 -0.211 0.000 2.569 85 F HA 0.762 5.289 4.527 -0.001 0.000 0.312 85 F C -0.888 174.812 175.800 -0.166 0.000 1.109 85 F CA -0.499 57.368 58.000 -0.222 0.000 0.919 85 F CB 2.134 41.006 39.000 -0.213 0.000 1.211 85 F HN 0.240 nan 8.300 nan 0.000 0.446 86 Q N 2.530 121.652 119.800 -1.129 0.000 2.435 86 Q HA 0.408 4.747 4.340 -0.001 0.000 0.282 86 Q C -1.536 173.933 176.000 -0.884 0.000 1.020 86 Q CA -1.099 54.245 55.803 -0.764 0.000 0.820 86 Q CB 2.813 31.388 28.738 -0.273 0.000 1.436 86 Q HN 0.611 nan 8.270 nan 0.000 0.395 87 T N 1.248 115.523 114.554 -0.465 0.000 2.756 87 T HA 0.537 4.886 4.350 -0.001 0.000 0.290 87 T C -0.425 174.213 174.700 -0.103 0.000 0.985 87 T CA -0.376 61.597 62.100 -0.211 0.000 0.955 87 T CB 0.848 69.736 68.868 0.033 0.000 0.930 87 T HN 0.222 nan 8.240 nan 0.000 0.451 88 V N 2.165 121.958 119.914 -0.201 0.000 2.960 88 V HA 0.438 4.557 4.120 -0.001 0.000 0.315 88 V C -0.249 175.602 176.094 -0.404 0.000 1.087 88 V CA -1.056 61.036 62.300 -0.346 0.000 0.982 88 V CB 2.313 33.839 31.823 -0.495 0.000 1.039 88 V HN 0.760 nan 8.190 nan 0.000 0.437 89 D N 0.907 121.080 120.400 -0.378 0.000 2.347 89 D HA 0.270 4.909 4.640 -0.001 0.000 0.235 89 D C 0.192 176.344 176.300 -0.246 0.000 1.149 89 D CA -0.035 53.826 54.000 -0.231 0.000 0.850 89 D CB 1.060 41.707 40.800 -0.254 0.000 1.061 89 D HN 0.360 nan 8.370 nan 0.000 0.487 90 F N 0.921 120.887 119.950 0.025 0.000 2.293 90 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 90 F C 2.734 178.528 175.800 -0.009 0.000 1.089 90 F CA 0.916 58.916 58.000 -0.000 0.000 1.377 90 F CB -0.536 38.479 39.000 0.026 0.000 1.051 90 F HN 0.395 nan 8.300 nan 0.000 0.511 91 T N -2.974 111.682 114.554 0.169 0.000 3.007 91 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 91 T C 0.618 175.344 174.700 0.043 0.000 1.107 91 T CA 0.367 62.525 62.100 0.096 0.000 1.118 91 T CB -0.670 68.246 68.868 0.080 0.000 0.889 91 T HN 0.010 nan 8.240 nan 0.000 0.506 92 D N 1.296 121.702 120.400 0.010 0.000 2.382 92 D HA 0.287 4.926 4.640 -0.001 0.000 0.259 92 D C 1.040 177.326 176.300 -0.023 0.000 1.224 92 D CA 0.050 54.029 54.000 -0.035 0.000 0.894 92 D CB 0.967 41.709 40.800 -0.098 0.000 1.127 92 D HN 0.117 nan 8.370 nan 0.000 0.487 93 S N 3.166 118.853 115.700 -0.021 0.000 2.359 93 S HA -0.251 4.218 4.470 -0.001 0.000 0.222 93 S C 1.850 176.430 174.600 -0.033 0.000 1.038 93 S CA 0.936 59.125 58.200 -0.018 0.000 1.051 93 S CB -0.186 63.002 63.200 -0.019 0.000 0.944 93 S HN 0.491 nan 8.310 nan 0.000 0.433 94 R N 1.167 121.639 120.500 -0.048 0.000 2.119 94 R HA -0.102 4.237 4.340 -0.001 0.000 0.246 94 R C 2.419 178.672 176.300 -0.078 0.000 1.146 94 R CA 1.966 58.029 56.100 -0.060 0.000 0.962 94 R CB -1.500 28.759 30.300 -0.069 0.000 0.863 94 R HN 0.441 nan 8.270 nan 0.000 0.442 95 T N -0.161 114.335 114.554 -0.097 0.000 2.624 95 T HA -0.229 4.120 4.350 -0.001 0.000 0.266 95 T C 1.800 176.425 174.700 -0.124 0.000 1.050 95 T CA 1.988 64.005 62.100 -0.139 0.000 1.163 95 T CB -0.478 68.305 68.868 -0.142 0.000 0.861 95 T HN 0.052 nan 8.240 nan 0.000 0.443 96 V N 2.012 121.890 119.914 -0.060 0.000 2.287 96 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 96 V C 2.229 178.286 176.094 -0.062 0.000 1.053 96 V CA 1.856 64.128 62.300 -0.047 0.000 1.027 96 V CB -0.558 31.256 31.823 -0.016 0.000 0.646 96 V HN 0.494 nan 8.190 nan 0.000 0.447 97 D N 0.092 120.459 120.400 -0.056 0.000 2.350 97 D HA -0.020 4.619 4.640 -0.001 0.000 0.216 97 D C 2.052 178.315 176.300 -0.063 0.000 0.968 97 D CA 1.276 55.246 54.000 -0.051 0.000 0.894 97 D CB 0.111 40.885 40.800 -0.043 0.000 0.909 97 D HN 0.499 nan 8.370 nan 0.000 0.520 98 A N 1.207 123.972 122.820 -0.091 0.000 1.855 98 A HA -0.077 4.243 4.320 -0.001 0.000 0.213 98 A C 2.169 179.692 177.584 -0.102 0.000 1.195 98 A CA 0.462 52.438 52.037 -0.101 0.000 0.610 98 A CB -0.247 18.669 19.000 -0.139 0.000 0.837 98 A HN 0.045 nan 8.150 nan 0.000 0.444 99 I N 1.048 121.523 120.570 -0.159 0.000 2.099 99 I HA -0.264 3.905 4.170 -0.001 0.000 0.239 99 I C 1.961 178.054 176.117 -0.040 0.000 1.066 99 I CA 1.523 62.741 61.300 -0.136 0.000 1.324 99 I CB -2.034 35.852 38.000 -0.189 0.000 1.037 99 I HN 0.323 nan 8.210 nan 0.000 0.401 100 N N 1.286 119.962 118.700 -0.039 0.000 2.091 100 N HA -0.256 4.483 4.740 -0.001 0.000 0.193 100 N C 1.827 177.331 175.510 -0.010 0.000 1.021 100 N CA 1.581 54.621 53.050 -0.017 0.000 0.862 100 N CB -0.419 38.056 38.487 -0.021 0.000 1.018 100 N HN 0.311 nan 8.380 nan 0.000 0.429 101 K N 1.075 121.463 120.400 -0.020 0.000 2.057 101 K HA 0.012 4.332 4.320 -0.001 0.000 0.207 101 K C 2.217 178.819 176.600 0.003 0.000 1.049 101 K CA 1.013 57.292 56.287 -0.015 0.000 0.931 101 K CB -0.750 31.736 32.500 -0.024 0.000 0.714 101 K HN 0.004 nan 8.250 nan 0.000 0.440 102 S N -0.659 115.048 115.700 0.011 0.000 2.353 102 S HA -0.112 4.357 4.470 -0.001 0.000 0.222 102 S C 1.854 176.488 174.600 0.057 0.000 1.035 102 S CA 1.517 59.738 58.200 0.034 0.000 1.025 102 S CB -0.365 62.865 63.200 0.050 0.000 0.902 102 S HN 0.154 nan 8.310 nan 0.000 0.440 103 V N 2.457 122.398 119.914 0.045 0.000 2.407 103 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 103 V C 2.350 178.501 176.094 0.095 0.000 1.055 103 V CA 2.121 64.462 62.300 0.068 0.000 1.049 103 V CB -0.731 31.117 31.823 0.041 0.000 0.662 103 V HN 0.636 nan 8.190 nan 0.000 0.455 104 D N 0.288 120.712 120.400 0.040 0.000 2.087 104 D HA -0.188 4.451 4.640 -0.001 0.000 0.192 104 D C 2.123 178.417 176.300 -0.011 0.000 0.993 104 D CA 1.966 55.968 54.000 0.003 0.000 0.828 104 D CB 0.011 40.801 40.800 -0.016 0.000 0.968 104 D HN 0.427 nan 8.370 nan 0.000 0.448 105 I N 0.226 120.797 120.570 0.002 0.000 2.091 105 I HA -0.288 3.881 4.170 -0.001 0.000 0.239 105 I C 2.610 178.703 176.117 -0.040 0.000 1.061 105 I CA 1.261 62.547 61.300 -0.024 0.000 1.317 105 I CB -0.617 37.384 38.000 0.001 0.000 1.031 105 I HN 0.051 nan 8.210 nan 0.000 0.401 106 F N 2.033 121.914 119.950 -0.115 0.000 2.147 106 F HA -0.276 4.250 4.527 -0.001 0.000 0.301 106 F C 2.334 178.006 175.800 -0.213 0.000 1.084 106 F CA 1.921 59.839 58.000 -0.137 0.000 1.268 106 F CB -0.376 38.576 39.000 -0.081 0.000 1.009 106 F HN 0.138 nan 8.300 nan 0.000 0.486 107 T N -2.177 112.321 114.554 -0.094 0.000 3.287 107 T HA 0.173 4.522 4.350 -0.001 0.000 0.253 107 T C 0.221 174.706 174.700 -0.359 0.000 0.975 107 T CA 0.062 62.027 62.100 -0.224 0.000 0.912 107 T CB -0.344 68.577 68.868 0.088 0.000 1.071 107 T HN 0.343 nan 8.240 nan 0.000 0.578 108 E N 0.617 120.529 120.200 -0.481 0.000 2.539 108 E HA -0.266 4.084 4.350 -0.001 0.000 0.253 108 E C 1.173 177.638 176.600 -0.224 0.000 1.145 108 E CA 0.974 57.142 56.400 -0.387 0.000 0.738 108 E CB -2.221 27.171 29.700 -0.514 0.000 1.308 108 E HN 1.208 nan 8.360 nan 0.000 0.409 109 G N -0.283 108.414 108.800 -0.172 0.000 2.155 109 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.257 109 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.257 109 G C 1.019 175.812 174.900 -0.177 0.000 0.983 109 G CA 0.918 45.937 45.100 -0.135 0.000 0.676 109 G HN 0.269 nan 8.290 nan 0.000 0.528 110 K N -0.332 119.937 120.400 -0.219 0.000 2.076 110 K HA 0.203 4.522 4.320 -0.001 0.000 0.204 110 K C 1.278 177.737 176.600 -0.234 0.000 1.051 110 K CA 0.761 56.809 56.287 -0.398 0.000 0.949 110 K CB 0.187 32.435 32.500 -0.419 0.000 0.726 110 K HN 0.438 nan 8.250 nan 0.000 0.443 111 I N 2.426 122.953 120.570 -0.073 0.000 2.442 111 I HA 0.114 4.284 4.170 -0.001 0.000 0.279 111 I C 1.070 177.180 176.117 -0.012 0.000 1.081 111 I CA -0.406 60.891 61.300 -0.005 0.000 1.197 111 I CB 0.069 38.100 38.000 0.052 0.000 1.394 111 I HN 0.199 nan 8.210 nan 0.000 0.488 112 N N 6.686 125.367 118.700 -0.031 0.000 2.158 112 N HA 0.077 4.816 4.740 -0.001 0.000 0.190 112 N C -1.586 173.917 175.510 -0.012 0.000 1.060 112 N CA 0.111 53.146 53.050 -0.025 0.000 0.872 112 N CB -0.058 38.407 38.487 -0.036 0.000 1.055 112 N HN 0.161 nan 8.380 nan 0.000 0.452 113 P HA 0.038 nan 4.420 nan 0.000 0.256 113 P C 0.158 177.457 177.300 -0.003 0.000 1.688 113 P CA 0.013 63.108 63.100 -0.008 0.000 1.162 113 P CB 0.448 32.142 31.700 -0.010 0.000 1.870 114 L N 4.175 125.399 121.223 0.002 0.000 2.017 114 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 114 L C 0.343 177.216 176.870 0.005 0.000 1.073 114 L CA 1.857 56.702 54.840 0.008 0.000 0.745 114 L CB -0.592 41.477 42.059 0.017 0.000 0.894 114 L HN 0.115 nan 8.230 nan 0.000 0.432 115 L N 0.357 121.580 121.223 0.000 0.000 2.295 115 L HA 0.289 4.628 4.340 -0.001 0.000 0.285 115 L C 0.430 177.295 176.870 -0.010 0.000 1.035 115 L CA -0.692 54.145 54.840 -0.004 0.000 0.806 115 L CB 1.175 43.231 42.059 -0.006 0.000 1.214 115 L HN 0.111 nan 8.230 nan 0.000 0.426 116 D N 1.594 121.987 120.400 -0.012 0.000 2.502 116 D HA 0.079 4.718 4.640 -0.001 0.000 0.271 116 D C 0.621 176.913 176.300 -0.014 0.000 1.228 116 D CA 0.401 54.392 54.000 -0.014 0.000 1.032 116 D CB -0.116 40.675 40.800 -0.016 0.000 0.925 116 D HN 0.579 nan 8.370 nan 0.000 0.248 117 E N 2.202 122.393 120.200 -0.015 0.000 2.565 117 E HA 0.083 4.432 4.350 -0.001 0.000 0.268 117 E C -2.071 174.520 176.600 -0.014 0.000 1.000 117 E CA -0.847 55.544 56.400 -0.014 0.000 0.964 117 E CB -1.531 28.159 29.700 -0.016 0.000 0.955 117 E HN 0.164 nan 8.360 nan 0.000 0.459 118 P HA -0.010 nan 4.420 nan 0.000 0.263 118 P C -0.342 176.953 177.300 -0.008 0.000 1.175 118 P CA -0.419 62.678 63.100 -0.005 0.000 0.761 118 P CB 0.456 32.156 31.700 -0.002 0.000 0.794 119 L N 3.105 124.327 121.223 -0.001 0.000 2.500 119 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 119 L C 0.995 177.851 176.870 -0.023 0.000 1.149 119 L CA 0.449 55.276 54.840 -0.022 0.000 0.897 119 L CB -0.444 41.617 42.059 0.004 0.000 1.178 119 L HN 0.465 nan 8.230 nan 0.000 0.473 120 S N 6.486 122.153 115.700 -0.054 0.000 2.702 120 S HA 0.003 4.472 4.470 -0.001 0.000 0.314 120 S C -1.399 173.189 174.600 -0.021 0.000 1.244 120 S CA -0.600 57.577 58.200 -0.040 0.000 1.058 120 S CB 0.413 63.580 63.200 -0.056 0.000 0.783 120 S HN 0.592 nan 8.310 nan 0.000 0.503 121 P HA 0.055 nan 4.420 nan 0.000 0.225 121 P C 0.886 178.230 177.300 0.074 0.000 1.148 121 P CA 1.597 64.740 63.100 0.072 0.000 0.779 121 P CB -0.114 31.620 31.700 0.056 0.000 0.780 122 D N -1.605 118.810 120.400 0.025 0.000 2.350 122 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 122 D C 0.838 177.134 176.300 -0.006 0.000 1.031 122 D CA 0.472 54.486 54.000 0.024 0.000 0.861 122 D CB -0.988 39.819 40.800 0.012 0.000 0.926 122 D HN 0.220 nan 8.370 nan 0.000 0.520 123 T N -1.885 112.610 114.554 -0.099 0.000 2.908 123 T HA 0.204 4.554 4.350 -0.001 0.000 0.301 123 T C 1.227 175.860 174.700 -0.111 0.000 1.019 123 T CA 0.459 62.426 62.100 -0.221 0.000 1.152 123 T CB 1.501 70.037 68.868 -0.554 0.000 0.966 123 T HN 0.017 nan 8.240 nan 0.000 0.540 124 S N 3.015 118.704 115.700 -0.018 0.000 2.388 124 S HA 0.202 4.671 4.470 -0.001 0.000 0.223 124 S C 0.659 175.430 174.600 0.284 0.000 1.034 124 S CA 0.223 58.500 58.200 0.128 0.000 0.963 124 S CB -0.459 62.784 63.200 0.070 0.000 0.827 124 S HN 0.876 nan 8.310 nan 0.000 0.481 125 L N -0.804 120.519 121.223 0.166 0.000 2.568 125 L HA 0.800 5.140 4.340 -0.001 0.000 0.257 125 L C -1.741 175.221 176.870 0.154 0.000 1.024 125 L CA -1.186 53.847 54.840 0.322 0.000 0.854 125 L CB 1.105 43.360 42.059 0.326 0.000 1.460 125 L HN 0.108 nan 8.230 nan 0.000 0.409 126 L N 1.962 123.376 121.223 0.319 0.000 2.457 126 L HA 0.866 5.206 4.340 -0.001 0.000 0.266 126 L C -0.602 176.434 176.870 0.277 0.000 0.979 126 L CA -0.189 54.802 54.840 0.252 0.000 0.857 126 L CB 1.119 43.378 42.059 0.334 0.000 1.213 126 L HN 1.067 nan 8.230 nan 0.000 0.418 127 A N 6.210 129.133 122.820 0.172 0.000 2.290 127 A HA 0.855 5.175 4.320 -0.001 0.000 0.310 127 A C -0.589 177.067 177.584 0.120 0.000 1.202 127 A CA -0.334 51.784 52.037 0.135 0.000 0.837 127 A CB 0.396 19.468 19.000 0.121 0.000 1.139 127 A HN 0.687 nan 8.150 nan 0.000 0.509 128 I N 0.993 121.609 120.570 0.078 0.000 2.769 128 I HA 0.481 4.650 4.170 -0.001 0.000 0.298 128 I C -0.161 175.962 176.117 0.010 0.000 1.128 128 I CA -0.424 60.917 61.300 0.067 0.000 1.031 128 I CB 2.532 40.602 38.000 0.116 0.000 1.235 128 I HN 0.590 nan 8.210 nan 0.000 0.423 129 S N 3.688 119.397 115.700 0.016 0.000 2.571 129 S HA 0.891 5.360 4.470 -0.001 0.000 0.284 129 S C -1.201 173.380 174.600 -0.032 0.000 1.128 129 S CA -0.344 57.849 58.200 -0.011 0.000 0.970 129 S CB 1.638 64.871 63.200 0.054 0.000 1.039 129 S HN 0.738 nan 8.310 nan 0.000 0.485 130 A N 2.932 125.677 122.820 -0.125 0.000 2.414 130 A HA 0.893 5.212 4.320 -0.001 0.000 0.306 130 A C -0.643 176.995 177.584 0.090 0.000 1.054 130 A CA -0.638 51.357 52.037 -0.070 0.000 0.724 130 A CB 1.563 20.409 19.000 -0.256 0.000 1.267 130 A HN 1.695 nan 8.150 nan 0.000 0.418 131 V N -0.758 119.312 119.914 0.261 0.000 2.888 131 V HA 0.842 4.961 4.120 -0.001 0.000 0.309 131 V C -1.283 174.940 176.094 0.214 0.000 1.114 131 V CA -0.789 61.612 62.300 0.168 0.000 0.940 131 V CB 1.314 33.164 31.823 0.045 0.000 1.021 131 V HN 1.199 nan 8.190 nan 0.000 0.426 132 Y N 4.328 124.525 120.300 -0.172 0.000 2.477 132 Y HA 0.842 5.391 4.550 -0.001 0.000 0.347 132 Y C -1.710 174.158 175.900 -0.054 0.000 0.981 132 Y CA -1.790 56.234 58.100 -0.127 0.000 1.033 132 Y CB 2.309 40.566 38.460 -0.338 0.000 1.245 132 Y HN 0.922 nan 8.280 nan 0.000 0.455 133 F N 6.789 126.278 119.950 -0.768 0.000 2.581 133 F HA 0.657 5.183 4.527 -0.001 0.000 0.311 133 F C -1.847 173.509 175.800 -0.740 0.000 1.113 133 F CA -0.605 57.095 58.000 -0.500 0.000 0.935 133 F CB 1.402 40.390 39.000 -0.019 0.000 1.232 133 F HN 0.433 nan 8.300 nan 0.000 0.445 134 K N 4.955 124.472 120.400 -1.472 0.000 2.587 134 K HA 0.739 5.058 4.320 -0.001 0.000 0.256 134 K C -2.342 173.640 176.600 -1.030 0.000 0.974 134 K CA -0.193 55.449 56.287 -1.076 0.000 0.855 134 K CB 1.472 33.591 32.500 -0.635 0.000 1.292 134 K HN 1.001 nan 8.250 nan 0.000 0.444 135 A N 3.648 125.899 122.820 -0.949 0.000 2.606 135 A HA 0.664 4.984 4.320 -0.001 0.000 0.293 135 A C -1.391 175.987 177.584 -0.343 0.000 1.082 135 A CA -0.841 50.830 52.037 -0.609 0.000 0.685 135 A CB 1.316 19.907 19.000 -0.682 0.000 1.284 135 A HN 0.586 nan 8.150 nan 0.000 0.408 136 K N 0.339 120.677 120.400 -0.104 0.000 2.098 136 K HA 0.375 4.695 4.320 -0.001 0.000 0.261 136 K C -1.151 175.558 176.600 0.181 0.000 0.987 136 K CA -0.193 56.118 56.287 0.039 0.000 0.916 136 K CB 1.022 33.594 32.500 0.120 0.000 1.039 136 K HN 0.660 nan 8.250 nan 0.000 0.455 137 W N 2.538 124.045 121.300 0.345 0.000 2.210 137 W HA 0.031 4.690 4.660 -0.001 0.000 0.330 137 W C 1.330 177.979 176.519 0.216 0.000 1.334 137 W CA -0.471 57.054 57.345 0.300 0.000 1.227 137 W CB 0.206 29.844 29.460 0.297 0.000 1.178 137 W HN 0.542 nan 8.180 nan 0.000 0.560 138 L N 3.017 124.509 121.223 0.449 0.000 2.201 138 L HA 0.020 4.359 4.340 -0.001 0.000 0.212 138 L C 1.039 178.055 176.870 0.244 0.000 1.105 138 L CA 1.393 56.404 54.840 0.284 0.000 0.775 138 L CB -0.212 41.987 42.059 0.233 0.000 0.913 138 L HN 0.427 nan 8.230 nan 0.000 0.440 139 M N 0.581 120.350 119.600 0.281 0.000 2.066 139 M HA 0.429 4.908 4.480 -0.001 0.000 0.264 139 M C -2.497 173.885 176.300 0.137 0.000 0.886 139 M CA -2.753 52.639 55.300 0.153 0.000 0.810 139 M CB 0.754 33.416 32.600 0.105 0.000 1.451 139 M HN -0.244 nan 8.290 nan 0.000 0.373 140 P HA 0.046 nan 4.420 nan 0.000 0.262 140 P C -0.803 176.602 177.300 0.175 0.000 1.199 140 P CA 0.243 63.527 63.100 0.307 0.000 0.763 140 P CB -0.009 31.857 31.700 0.278 0.000 0.790 141 F N 1.597 121.529 119.950 -0.029 0.000 2.629 141 F HA -0.046 4.480 4.527 -0.001 0.000 0.369 141 F C 1.488 177.321 175.800 0.055 0.000 1.125 141 F CA 0.503 58.472 58.000 -0.051 0.000 1.330 141 F CB -0.185 38.735 39.000 -0.134 0.000 1.071 141 F HN 0.347 nan 8.300 nan 0.000 0.595 142 E N 2.926 123.257 120.200 0.218 0.000 2.292 142 E HA -0.017 4.332 4.350 -0.001 0.000 0.265 142 E C 0.773 177.522 176.600 0.249 0.000 1.093 142 E CA 0.060 56.611 56.400 0.252 0.000 0.922 142 E CB 0.430 30.385 29.700 0.425 0.000 1.001 142 E HN 0.500 nan 8.360 nan 0.000 0.444 143 K N 2.431 122.930 120.400 0.164 0.000 2.209 143 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 143 K C 1.547 178.195 176.600 0.081 0.000 1.048 143 K CA 1.380 57.742 56.287 0.125 0.000 0.940 143 K CB 0.148 32.703 32.500 0.092 0.000 0.729 143 K HN 0.558 nan 8.250 nan 0.000 0.451 144 E N -0.085 120.113 120.200 -0.003 0.000 2.303 144 E HA 0.048 4.397 4.350 -0.001 0.000 0.211 144 E C 0.169 176.555 176.600 -0.356 0.000 1.223 144 E CA 0.174 56.468 56.400 -0.178 0.000 1.344 144 E CB -0.691 28.833 29.700 -0.292 0.000 1.299 144 E HN 0.274 nan 8.360 nan 0.000 0.441 145 F N -1.733 118.310 119.950 0.155 0.000 3.142 145 F HA 0.119 4.645 4.527 -0.001 0.000 0.376 145 F C 0.777 176.714 175.800 0.230 0.000 1.161 145 F CA -0.282 57.846 58.000 0.213 0.000 0.988 145 F CB 0.444 39.603 39.000 0.266 0.000 1.457 145 F HN 0.051 nan 8.300 nan 0.000 0.516 146 T N 1.855 116.608 114.554 0.332 0.000 2.840 146 T HA 0.540 4.889 4.350 -0.001 0.000 0.276 146 T C 0.566 175.418 174.700 0.253 0.000 0.912 146 T CA 0.837 63.094 62.100 0.261 0.000 1.116 146 T CB -0.197 68.771 68.868 0.167 0.000 0.895 146 T HN 0.338 nan 8.240 nan 0.000 0.570 147 S N 2.176 118.082 115.700 0.344 0.000 2.766 147 S HA 0.612 5.081 4.470 -0.001 0.000 0.307 147 S C -0.260 174.516 174.600 0.295 0.000 1.121 147 S CA -1.105 57.262 58.200 0.278 0.000 0.980 147 S CB 0.941 64.300 63.200 0.264 0.000 1.159 147 S HN 0.542 nan 8.310 nan 0.000 0.546 148 D N 1.089 121.580 120.400 0.151 0.000 2.277 148 D HA 0.427 5.066 4.640 -0.001 0.000 0.249 148 D C -1.356 174.978 176.300 0.057 0.000 1.134 148 D CA 0.749 54.828 54.000 0.133 0.000 0.863 148 D CB 0.754 41.589 40.800 0.059 0.000 1.143 148 D HN 0.470 nan 8.370 nan 0.000 0.458 149 Y N 1.219 121.547 120.300 0.048 0.000 2.485 149 Y HA 0.291 4.840 4.550 -0.001 0.000 0.345 149 Y C -2.040 173.890 175.900 0.049 0.000 0.998 149 Y CA -2.250 55.867 58.100 0.029 0.000 1.059 149 Y CB 2.178 40.637 38.460 -0.001 0.000 1.234 149 Y HN 0.155 nan 8.280 nan 0.000 0.461 150 P HA 0.091 nan 4.420 nan 0.000 0.275 150 P C -1.325 176.051 177.300 0.127 0.000 1.227 150 P CA 0.073 63.214 63.100 0.068 0.000 0.781 150 P CB 0.536 32.213 31.700 -0.038 0.000 0.906 151 F N 2.711 122.632 119.950 -0.048 0.000 2.520 151 F HA 0.430 4.957 4.527 -0.001 0.000 0.322 151 F C -0.860 174.887 175.800 -0.089 0.000 1.103 151 F CA -0.884 57.123 58.000 0.013 0.000 0.926 151 F CB 1.126 40.138 39.000 0.021 0.000 1.154 151 F HN 0.236 nan 8.300 nan 0.000 0.453 152 Y N 5.960 126.005 120.300 -0.426 0.000 2.714 152 Y HA 0.232 4.781 4.550 -0.001 0.000 0.333 152 Y C 1.088 177.017 175.900 0.048 0.000 1.220 152 Y CA -0.301 57.708 58.100 -0.151 0.000 1.513 152 Y CB 0.421 38.751 38.460 -0.216 0.000 1.435 152 Y HN 0.449 nan 8.280 nan 0.000 0.489 153 V N 0.805 120.931 119.914 0.353 0.000 2.469 153 V HA -0.207 3.912 4.120 -0.001 0.000 0.251 153 V C 0.944 177.162 176.094 0.206 0.000 1.064 153 V CA 1.760 64.256 62.300 0.327 0.000 1.066 153 V CB -0.618 31.315 31.823 0.183 0.000 0.667 153 V HN 0.715 nan 8.190 nan 0.000 0.461 154 S N -3.702 112.104 115.700 0.176 0.000 2.587 154 S HA 0.440 4.909 4.470 -0.001 0.000 0.269 154 S C -2.614 172.108 174.600 0.204 0.000 1.154 154 S CA -0.878 57.409 58.200 0.145 0.000 0.824 154 S CB 1.439 64.698 63.200 0.098 0.000 1.118 154 S HN -0.069 nan 8.310 nan 0.000 0.462 155 P HA -0.115 nan 4.420 nan 0.000 0.217 155 P C 1.581 179.011 177.300 0.216 0.000 1.148 155 P CA 2.445 65.671 63.100 0.211 0.000 0.828 155 P CB -0.134 31.620 31.700 0.089 0.000 0.783 156 T N -4.549 110.078 114.554 0.120 0.000 2.904 156 T HA 0.115 4.464 4.350 -0.001 0.000 0.243 156 T C 1.105 175.823 174.700 0.029 0.000 1.024 156 T CA 0.505 62.647 62.100 0.071 0.000 1.158 156 T CB -1.396 67.501 68.868 0.048 0.000 0.867 156 T HN 0.080 nan 8.240 nan 0.000 0.429 157 E N 2.886 123.106 120.200 0.034 0.000 2.383 157 E HA 0.448 4.797 4.350 -0.001 0.000 0.257 157 E C 0.021 176.599 176.600 -0.037 0.000 1.079 157 E CA -0.040 56.366 56.400 0.010 0.000 0.934 157 E CB -0.626 29.095 29.700 0.036 0.000 0.978 157 E HN 0.424 nan 8.360 nan 0.000 0.462 158 M N 1.722 121.269 119.600 -0.088 0.000 2.336 158 M HA 0.616 5.095 4.480 -0.001 0.000 0.342 158 M C -0.815 175.446 176.300 -0.065 0.000 1.128 158 M CA -1.284 53.914 55.300 -0.170 0.000 1.016 158 M CB 1.294 33.761 32.600 -0.220 0.000 1.665 158 M HN 0.296 nan 8.290 nan 0.000 0.445 159 V N 3.310 123.212 119.914 -0.021 0.000 2.653 159 V HA 0.180 4.299 4.120 -0.001 0.000 0.298 159 V C -0.660 175.470 176.094 0.060 0.000 1.097 159 V CA -1.374 60.940 62.300 0.022 0.000 0.908 159 V CB 2.152 33.995 31.823 0.033 0.000 1.024 159 V HN 0.907 nan 8.190 nan 0.000 0.435 160 D N 3.641 124.062 120.400 0.035 0.000 2.400 160 D HA 0.404 5.043 4.640 -0.001 0.000 0.238 160 D C -0.106 176.237 176.300 0.071 0.000 1.157 160 D CA 0.006 54.042 54.000 0.061 0.000 0.889 160 D CB 2.576 43.395 40.800 0.033 0.000 1.199 160 D HN 0.405 nan 8.370 nan 0.000 0.436 161 V N -0.231 119.749 119.914 0.109 0.000 3.242 161 V HA 0.283 4.402 4.120 -0.001 0.000 0.298 161 V C -0.890 175.278 176.094 0.124 0.000 1.352 161 V CA -0.769 61.582 62.300 0.084 0.000 1.052 161 V CB 2.295 34.143 31.823 0.042 0.000 1.101 161 V HN 0.714 nan 8.190 nan 0.000 0.446 162 S N 3.786 119.542 115.700 0.093 0.000 2.510 162 S HA 0.516 4.985 4.470 -0.001 0.000 0.279 162 S C -0.349 174.321 174.600 0.117 0.000 1.284 162 S CA 0.025 58.290 58.200 0.109 0.000 1.059 162 S CB 0.411 63.652 63.200 0.069 0.000 0.901 162 S HN 0.598 nan 8.310 nan 0.000 0.491 163 M N 4.899 124.594 119.600 0.158 0.000 2.125 163 M HA 0.446 4.925 4.480 -0.001 0.000 0.321 163 M C -0.791 175.555 176.300 0.077 0.000 0.983 163 M CA -0.086 55.264 55.300 0.083 0.000 0.934 163 M CB 0.930 33.514 32.600 -0.026 0.000 1.542 163 M HN 0.547 nan 8.290 nan 0.000 0.424 164 M N 3.174 122.773 119.600 -0.003 0.000 2.211 164 M HA 0.462 4.941 4.480 -0.001 0.000 0.356 164 M C -0.271 176.129 176.300 0.167 0.000 1.216 164 M CA -0.161 55.140 55.300 0.002 0.000 1.134 164 M CB 0.994 33.314 32.600 -0.466 0.000 1.564 164 M HN 0.811 nan 8.290 nan 0.000 0.463 165 S N 3.944 119.800 115.700 0.260 0.000 2.564 165 S HA 0.921 5.391 4.470 -0.001 0.000 0.274 165 S C -0.796 173.635 174.600 -0.283 0.000 1.124 165 S CA -1.113 57.030 58.200 -0.095 0.000 0.869 165 S CB 2.257 65.326 63.200 -0.218 0.000 1.105 165 S HN 0.828 nan 8.310 nan 0.000 0.472 166 M N 0.691 119.833 119.600 -0.763 0.000 2.325 166 M HA 0.662 5.141 4.480 -0.001 0.000 0.285 166 M C -2.462 173.393 176.300 -0.742 0.000 1.119 166 M CA -0.667 54.246 55.300 -0.645 0.000 0.959 166 M CB 1.215 33.463 32.600 -0.586 0.000 1.737 166 M HN 0.704 nan 8.290 nan 0.000 0.486 167 Y N 0.634 120.812 120.300 -0.205 0.000 2.598 167 Y HA 0.818 5.367 4.550 -0.001 0.000 0.340 167 Y C 1.209 177.040 175.900 -0.115 0.000 1.038 167 Y CA -0.076 57.920 58.100 -0.174 0.000 1.100 167 Y CB 2.101 40.423 38.460 -0.229 0.000 1.281 167 Y HN 1.078 nan 8.280 nan 0.000 0.488 168 G N 0.444 109.287 108.800 0.071 0.000 2.162 168 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 168 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 168 G C -0.233 174.662 174.900 -0.007 0.000 0.976 168 G CA 0.177 45.272 45.100 -0.009 0.000 0.655 168 G HN 0.495 nan 8.290 nan 0.000 0.533 169 E N -0.164 120.007 120.200 -0.048 0.000 2.232 169 E HA 0.821 5.170 4.350 -0.001 0.000 0.264 169 E C 0.317 176.758 176.600 -0.266 0.000 0.973 169 E CA 0.301 56.567 56.400 -0.224 0.000 0.849 169 E CB 1.562 30.951 29.700 -0.518 0.000 1.198 169 E HN 0.853 nan 8.360 nan 0.000 0.407 170 A N 1.753 124.272 122.820 -0.501 0.000 2.337 170 A HA 0.769 5.088 4.320 -0.001 0.000 0.329 170 A C -1.325 175.802 177.584 -0.762 0.000 1.146 170 A CA -0.369 51.332 52.037 -0.561 0.000 0.800 170 A CB 0.288 18.870 19.000 -0.696 0.000 1.220 170 A HN 0.417 nan 8.150 nan 0.000 0.472 171 F N -0.185 119.695 119.950 -0.117 0.000 2.643 171 F HA 0.374 4.900 4.527 -0.001 0.000 0.314 171 F C -0.033 175.742 175.800 -0.042 0.000 1.096 171 F CA -1.035 56.925 58.000 -0.067 0.000 0.953 171 F CB 1.776 40.750 39.000 -0.044 0.000 1.345 171 F HN 0.510 nan 8.300 nan 0.000 0.468 172 N N 1.201 120.022 118.700 0.202 0.000 2.402 172 N HA 0.065 4.804 4.740 -0.001 0.000 0.259 172 N C -0.501 175.087 175.510 0.131 0.000 1.167 172 N CA 0.062 53.178 53.050 0.110 0.000 0.949 172 N CB -0.118 38.409 38.487 0.068 0.000 1.212 172 N HN 0.486 nan 8.380 nan 0.000 0.493 173 H N 1.682 120.772 119.070 0.034 0.000 2.669 173 H HA 0.848 5.404 4.556 -0.001 0.000 0.318 173 H C -1.020 174.312 175.328 0.007 0.000 1.429 173 H CA -0.857 55.208 56.048 0.027 0.000 1.460 173 H CB 1.608 31.387 29.762 0.029 0.000 1.784 173 H HN 0.451 nan 8.280 nan 0.000 0.750 174 A N 0.508 123.126 122.820 -0.336 0.000 2.594 174 A HA 0.315 4.634 4.320 -0.001 0.000 0.301 174 A C -1.340 176.093 177.584 -0.252 0.000 1.022 174 A CA -0.350 51.625 52.037 -0.103 0.000 0.738 174 A CB 0.500 19.443 19.000 -0.096 0.000 1.263 174 A HN 0.489 nan 8.150 nan 0.000 0.409 175 S N 1.451 117.108 115.700 -0.072 0.000 2.217 175 S HA 0.404 4.873 4.470 -0.001 0.000 0.168 175 S C 0.154 174.565 174.600 -0.315 0.000 1.526 175 S CA -0.335 57.783 58.200 -0.136 0.000 1.150 175 S CB 0.254 63.456 63.200 0.003 0.000 1.158 175 S HN 0.832 nan 8.310 nan 0.000 0.473 176 V N 3.063 122.633 119.914 -0.573 0.000 3.032 176 V HA 0.100 4.219 4.120 -0.001 0.000 0.307 176 V C 0.423 176.044 176.094 -0.787 0.000 1.097 176 V CA 0.298 62.124 62.300 -0.790 0.000 1.191 176 V CB 0.333 31.288 31.823 -1.446 0.000 0.964 176 V HN 0.482 nan 8.190 nan 0.000 0.494 177 K N 3.744 123.812 120.400 -0.554 0.000 2.675 177 K HA 0.419 4.738 4.320 -0.001 0.000 0.224 177 K C -0.783 175.583 176.600 -0.389 0.000 1.003 177 K CA -0.424 55.610 56.287 -0.422 0.000 1.034 177 K CB 1.596 33.942 32.500 -0.258 0.000 1.218 177 K HN 0.644 nan 8.250 nan 0.000 0.507 178 E N 0.471 120.356 120.200 -0.525 0.000 2.249 178 E HA 0.186 4.536 4.350 -0.001 0.000 0.263 178 E C 0.884 177.163 176.600 -0.535 0.000 0.950 178 E CA -0.374 55.664 56.400 -0.604 0.000 0.827 178 E CB 1.667 30.658 29.700 -1.182 0.000 1.220 178 E HN 0.405 nan 8.360 nan 0.000 0.411 179 S N 0.278 115.739 115.700 -0.398 0.000 2.469 179 S HA -0.149 4.320 4.470 -0.001 0.000 0.238 179 S C 1.184 175.726 174.600 -0.097 0.000 0.998 179 S CA 0.832 58.928 58.200 -0.172 0.000 0.957 179 S CB -0.663 62.518 63.200 -0.032 0.000 0.764 179 S HN 0.518 nan 8.310 nan 0.000 0.514 180 F N 0.529 120.530 119.950 0.084 0.000 2.819 180 F HA 0.735 5.261 4.527 -0.001 0.000 0.294 180 F C 0.768 176.621 175.800 0.089 0.000 1.166 180 F CA -0.482 57.571 58.000 0.089 0.000 1.374 180 F CB -0.334 38.738 39.000 0.119 0.000 0.956 180 F HN 0.315 nan 8.300 nan 0.000 0.509 181 G N 0.874 109.662 108.800 -0.020 0.000 2.587 181 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 181 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 181 G C -1.679 173.183 174.900 -0.064 0.000 1.236 181 G CA -1.194 43.925 45.100 0.031 0.000 0.820 181 G HN 0.496 nan 8.290 nan 0.000 0.645 182 N N -0.421 118.240 118.700 -0.065 0.000 2.417 182 N HA 0.865 5.604 4.740 -0.001 0.000 0.300 182 N C -0.358 175.118 175.510 -0.057 0.000 1.102 182 N CA -0.489 52.437 53.050 -0.207 0.000 0.886 182 N CB 1.491 39.857 38.487 -0.202 0.000 1.203 182 N HN 0.693 nan 8.380 nan 0.000 0.496 183 F N -1.835 118.002 119.950 -0.189 0.000 2.711 183 F HA 0.656 5.183 4.527 -0.001 0.000 0.313 183 F C -0.972 174.717 175.800 -0.185 0.000 1.141 183 F CA -1.019 56.880 58.000 -0.168 0.000 0.941 183 F CB 1.061 39.948 39.000 -0.188 0.000 1.349 183 F HN 0.152 nan 8.300 nan 0.000 0.464 184 S N 1.896 117.670 115.700 0.125 0.000 2.578 184 S HA 0.762 5.231 4.470 -0.001 0.000 0.301 184 S C -1.520 173.090 174.600 0.016 0.000 1.091 184 S CA -0.632 57.541 58.200 -0.044 0.000 1.032 184 S CB 1.801 65.013 63.200 0.021 0.000 1.064 184 S HN 0.684 nan 8.310 nan 0.000 0.508 185 I N 3.089 123.547 120.570 -0.188 0.000 2.534 185 I HA 0.554 4.723 4.170 -0.001 0.000 0.288 185 I C -1.499 174.504 176.117 -0.190 0.000 1.077 185 I CA -0.754 60.506 61.300 -0.067 0.000 1.051 185 I CB 1.350 39.397 38.000 0.079 0.000 1.234 185 I HN 0.636 nan 8.210 nan 0.000 0.425 186 I N 6.174 126.692 120.570 -0.086 0.000 3.042 186 I HA 0.460 4.630 4.170 -0.001 0.000 0.310 186 I C -1.144 174.952 176.117 -0.035 0.000 1.117 186 I CA -0.549 60.713 61.300 -0.064 0.000 1.003 186 I CB 2.581 40.550 38.000 -0.052 0.000 1.228 186 I HN 0.673 nan 8.210 nan 0.000 0.443 187 E N 5.416 125.600 120.200 -0.027 0.000 2.182 187 E HA 0.425 4.774 4.350 -0.001 0.000 0.258 187 E C -1.769 174.785 176.600 -0.077 0.000 0.879 187 E CA -0.612 55.783 56.400 -0.008 0.000 0.754 187 E CB 1.403 31.134 29.700 0.052 0.000 1.162 187 E HN 0.445 nan 8.360 nan 0.000 0.419 188 L N 7.543 128.691 121.223 -0.126 0.000 2.272 188 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 188 L C -2.091 174.782 176.870 0.005 0.000 1.045 188 L CA -1.776 52.954 54.840 -0.182 0.000 0.842 188 L CB 0.912 42.787 42.059 -0.307 0.000 1.224 188 L HN 0.387 nan 8.230 nan 0.000 0.430 189 P HA 0.148 nan 4.420 nan 0.000 0.278 189 P C -1.305 176.101 177.300 0.177 0.000 1.238 189 P CA -0.193 62.980 63.100 0.121 0.000 0.794 189 P CB 0.850 32.655 31.700 0.175 0.000 0.955 190 Y N -0.278 120.203 120.300 0.301 0.000 2.534 190 Y HA 0.294 4.844 4.550 -0.001 0.000 0.329 190 Y C 0.754 176.755 175.900 0.169 0.000 1.154 190 Y CA -1.071 57.160 58.100 0.219 0.000 1.192 190 Y CB 0.781 39.309 38.460 0.113 0.000 1.275 190 Y HN 0.060 nan 8.280 nan 0.000 0.491 191 V N 1.729 121.824 119.914 0.301 0.000 2.655 191 V HA 0.465 4.584 4.120 -0.001 0.000 0.300 191 V C 0.716 176.907 176.094 0.161 0.000 1.044 191 V CA 1.087 63.501 62.300 0.191 0.000 1.095 191 V CB -0.043 31.860 31.823 0.134 0.000 0.952 191 V HN 1.107 nan 8.190 nan 0.000 0.485 192 G N 4.366 113.250 108.800 0.140 0.000 2.145 192 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.203 192 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.203 192 G C -0.216 174.763 174.900 0.131 0.000 1.096 192 G CA 0.256 45.429 45.100 0.121 0.000 1.282 192 G HN 0.957 nan 8.290 nan 0.000 0.474 193 D N 0.370 120.864 120.400 0.156 0.000 2.615 193 D HA 0.326 4.965 4.640 -0.001 0.000 0.274 193 D C 0.591 176.991 176.300 0.166 0.000 1.512 193 D CA 1.145 55.228 54.000 0.139 0.000 0.803 193 D CB -0.320 40.543 40.800 0.106 0.000 1.182 193 D HN 1.023 nan 8.370 nan 0.000 0.473 194 T N -1.395 113.308 114.554 0.249 0.000 2.924 194 T HA 0.793 5.142 4.350 -0.001 0.000 0.291 194 T C -0.105 174.860 174.700 0.442 0.000 1.045 194 T CA -0.637 61.641 62.100 0.297 0.000 1.015 194 T CB 2.384 71.452 68.868 0.334 0.000 1.103 194 T HN 0.184 nan 8.240 nan 0.000 0.496 195 S N 1.013 116.928 115.700 0.357 0.000 2.671 195 S HA 0.732 5.201 4.470 -0.001 0.000 0.277 195 S C -1.030 173.692 174.600 0.203 0.000 1.165 195 S CA -1.114 57.217 58.200 0.219 0.000 0.822 195 S CB 1.788 65.067 63.200 0.132 0.000 1.150 195 S HN 1.003 nan 8.310 nan 0.000 0.479 196 M N 2.400 122.033 119.600 0.056 0.000 2.125 196 M HA 0.548 5.027 4.480 -0.001 0.000 0.321 196 M C -1.941 174.427 176.300 0.114 0.000 0.983 196 M CA -0.667 54.723 55.300 0.150 0.000 0.934 196 M CB 1.349 34.092 32.600 0.238 0.000 1.542 196 M HN 0.605 nan 8.290 nan 0.000 0.424 197 V N 6.360 126.368 119.914 0.158 0.000 2.318 197 V HA 0.304 4.423 4.120 -0.001 0.000 0.271 197 V C -0.345 175.843 176.094 0.156 0.000 1.030 197 V CA -0.558 61.846 62.300 0.173 0.000 0.844 197 V CB 1.184 33.203 31.823 0.327 0.000 1.015 197 V HN 0.641 nan 8.190 nan 0.000 0.460 198 V N 6.873 126.836 119.914 0.082 0.000 2.509 198 V HA 0.454 4.573 4.120 -0.001 0.000 0.284 198 V C 0.083 176.203 176.094 0.043 0.000 1.047 198 V CA -0.422 61.910 62.300 0.053 0.000 0.952 198 V CB 1.741 33.574 31.823 0.017 0.000 0.988 198 V HN 0.626 nan 8.190 nan 0.000 0.469 199 I N 5.630 126.212 120.570 0.020 0.000 2.359 199 I HA 0.332 4.502 4.170 -0.001 0.000 0.284 199 I C -0.812 175.275 176.117 -0.050 0.000 1.018 199 I CA -0.455 60.820 61.300 -0.041 0.000 1.173 199 I CB 1.513 39.428 38.000 -0.141 0.000 1.326 199 I HN 0.408 nan 8.210 nan 0.000 0.462 200 L N 10.132 131.355 121.223 0.001 0.000 2.295 200 L HA 0.616 4.955 4.340 -0.001 0.000 0.281 200 L C -2.496 174.409 176.870 0.059 0.000 1.018 200 L CA -2.019 52.830 54.840 0.015 0.000 0.841 200 L CB 0.832 42.902 42.059 0.019 0.000 1.218 200 L HN 0.217 nan 8.230 nan 0.000 0.424 201 P HA 0.051 nan 4.420 nan 0.000 0.265 201 P C -0.140 177.187 177.300 0.045 0.000 1.187 201 P CA 0.136 63.289 63.100 0.088 0.000 0.766 201 P CB 0.660 32.388 31.700 0.046 0.000 0.820 202 D N 0.516 120.942 120.400 0.043 0.000 2.144 202 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 202 D C 0.324 176.604 176.300 -0.035 0.000 0.978 202 D CA 1.432 55.429 54.000 -0.005 0.000 0.833 202 D CB -0.068 40.717 40.800 -0.025 0.000 0.961 202 D HN 0.398 nan 8.370 nan 0.000 0.470 203 N N 0.792 119.474 118.700 -0.031 0.000 2.509 203 N HA 0.134 4.873 4.740 -0.001 0.000 0.287 203 N C 1.291 176.751 175.510 -0.084 0.000 1.121 203 N CA -0.274 52.741 53.050 -0.058 0.000 0.977 203 N CB 1.674 40.139 38.487 -0.037 0.000 1.167 203 N HN 0.076 nan 8.380 nan 0.000 0.476 204 I N -1.778 118.706 120.570 -0.144 0.000 3.241 204 I HA -0.021 4.148 4.170 -0.001 0.000 0.280 204 I C 0.043 176.095 176.117 -0.108 0.000 1.320 204 I CA 1.005 62.188 61.300 -0.196 0.000 1.413 204 I CB -0.304 37.460 38.000 -0.393 0.000 1.060 204 I HN 0.324 nan 8.210 nan 0.000 0.500 205 D N 0.033 120.400 120.400 -0.055 0.000 2.672 205 D HA 0.073 4.712 4.640 -0.001 0.000 0.287 205 D C 1.219 177.525 176.300 0.010 0.000 1.559 205 D CA 0.096 54.088 54.000 -0.014 0.000 0.796 205 D CB -0.393 40.403 40.800 -0.006 0.000 1.181 205 D HN 0.256 nan 8.370 nan 0.000 0.458 206 G N 0.828 109.637 108.800 0.015 0.000 3.189 206 G HA2 0.079 4.038 3.960 -0.001 0.000 0.225 206 G HA3 0.079 4.038 3.960 -0.001 0.000 0.225 206 G C 1.220 176.157 174.900 0.061 0.000 1.159 206 G CA -0.078 45.050 45.100 0.046 0.000 0.763 206 G HN 0.189 nan 8.290 nan 0.000 0.549 207 L N 0.974 122.221 121.223 0.040 0.000 2.042 207 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 207 L C 2.498 179.392 176.870 0.039 0.000 1.076 207 L CA 2.497 57.357 54.840 0.034 0.000 0.749 207 L CB -0.421 41.657 42.059 0.031 0.000 0.893 207 L HN 0.457 nan 8.230 nan 0.000 0.432 208 E N -0.633 119.591 120.200 0.040 0.000 2.021 208 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 208 E C 2.154 178.773 176.600 0.032 0.000 1.015 208 E CA 2.152 58.571 56.400 0.032 0.000 0.824 208 E CB -0.272 29.445 29.700 0.029 0.000 0.762 208 E HN 0.699 nan 8.360 nan 0.000 0.454 209 S N 0.603 116.340 115.700 0.062 0.000 2.400 209 S HA -0.179 4.290 4.470 -0.001 0.000 0.232 209 S C 2.035 176.656 174.600 0.036 0.000 1.025 209 S CA 1.235 59.481 58.200 0.078 0.000 0.993 209 S CB -0.449 62.850 63.200 0.164 0.000 0.808 209 S HN 0.292 nan 8.310 nan 0.000 0.478 210 I N 3.425 124.052 120.570 0.096 0.000 2.163 210 I HA -0.172 3.997 4.170 -0.001 0.000 0.240 210 I C 2.971 179.045 176.117 -0.071 0.000 1.081 210 I CA 1.969 63.299 61.300 0.049 0.000 1.353 210 I CB -1.739 36.265 38.000 0.007 0.000 1.054 210 I HN 0.605 nan 8.210 nan 0.000 0.407 211 E N 2.351 122.543 120.200 -0.013 0.000 2.085 211 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 211 E C 1.747 178.348 176.600 0.001 0.000 0.994 211 E CA 1.437 57.858 56.400 0.035 0.000 0.801 211 E CB -0.735 29.012 29.700 0.078 0.000 0.743 211 E HN 0.717 nan 8.360 nan 0.000 0.453 212 Q N -0.102 119.670 119.800 -0.047 0.000 2.491 212 Q HA 0.067 4.406 4.340 -0.001 0.000 0.214 212 Q C 0.472 176.392 176.000 -0.133 0.000 0.970 212 Q CA 0.404 56.168 55.803 -0.065 0.000 0.960 212 Q CB -0.060 28.648 28.738 -0.051 0.000 0.996 212 Q HN 0.235 nan 8.270 nan 0.000 0.524 213 N N 0.118 118.692 118.700 -0.211 0.000 2.143 213 N HA 0.182 4.921 4.740 -0.001 0.000 0.229 213 N C -0.780 174.648 175.510 -0.136 0.000 1.294 213 N CA -0.107 52.744 53.050 -0.331 0.000 0.883 213 N CB 0.973 38.834 38.487 -1.042 0.000 1.148 213 N HN 0.249 nan 8.380 nan 0.000 0.511 214 L N 2.622 123.827 121.223 -0.030 0.000 2.407 214 L HA 0.159 4.498 4.340 -0.001 0.000 0.282 214 L C 0.260 177.100 176.870 -0.049 0.000 1.110 214 L CA 0.377 55.232 54.840 0.026 0.000 0.863 214 L CB 0.170 42.266 42.059 0.061 0.000 1.207 214 L HN 0.094 nan 8.230 nan 0.000 0.454 215 T N -1.243 113.239 114.554 -0.120 0.000 2.916 215 T HA 0.269 4.618 4.350 -0.001 0.000 0.292 215 T C 0.644 175.275 174.700 -0.115 0.000 1.064 215 T CA -0.902 61.131 62.100 -0.112 0.000 1.011 215 T CB 1.781 70.580 68.868 -0.116 0.000 1.152 215 T HN 0.411 nan 8.240 nan 0.000 0.510 216 D N 0.921 121.270 120.400 -0.084 0.000 2.178 216 D HA -0.077 4.563 4.640 -0.001 0.000 0.201 216 D C 1.867 178.127 176.300 -0.066 0.000 0.980 216 D CA 1.420 55.395 54.000 -0.042 0.000 0.842 216 D CB -0.150 40.620 40.800 -0.050 0.000 0.948 216 D HN 0.654 nan 8.370 nan 0.000 0.472 217 T N 1.001 115.486 114.554 -0.116 0.000 2.674 217 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 217 T C 1.739 176.280 174.700 -0.265 0.000 1.039 217 T CA 0.980 62.993 62.100 -0.145 0.000 1.150 217 T CB -0.324 68.471 68.868 -0.121 0.000 0.864 217 T HN 0.240 nan 8.240 nan 0.000 0.427 218 N N 0.302 118.761 118.700 -0.401 0.000 2.007 218 N HA -0.131 4.608 4.740 -0.001 0.000 0.197 218 N C 1.715 176.606 175.510 -1.032 0.000 1.050 218 N CA 1.393 53.903 53.050 -0.900 0.000 0.856 218 N CB -0.363 37.435 38.487 -1.148 0.000 1.050 218 N HN 0.175 nan 8.380 nan 0.000 0.423 219 F N 2.398 121.878 119.950 -0.783 0.000 2.063 219 F HA -0.341 4.185 4.527 -0.001 0.000 0.298 219 F C 2.666 178.359 175.800 -0.179 0.000 1.105 219 F CA 2.497 60.300 58.000 -0.329 0.000 1.215 219 F CB -0.807 38.094 39.000 -0.165 0.000 0.972 219 F HN 0.024 nan 8.300 nan 0.000 0.483 220 K N 0.430 120.694 120.400 -0.226 0.000 2.032 220 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 220 K C 2.190 178.653 176.600 -0.227 0.000 1.048 220 K CA 1.907 58.063 56.287 -0.218 0.000 0.927 220 K CB -1.159 31.280 32.500 -0.101 0.000 0.712 220 K HN 0.528 nan 8.250 nan 0.000 0.441 221 K N -1.065 119.186 120.400 -0.247 0.000 1.978 221 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 221 K C 2.090 178.669 176.600 -0.036 0.000 1.049 221 K CA 1.914 58.103 56.287 -0.163 0.000 0.939 221 K CB -0.307 32.060 32.500 -0.221 0.000 0.721 221 K HN 0.644 nan 8.250 nan 0.000 0.441 222 W N 1.054 122.327 121.300 -0.044 0.000 2.325 222 W HA -0.118 4.542 4.660 -0.001 0.000 0.299 222 W C 2.369 178.803 176.519 -0.142 0.000 1.215 222 W CA 0.749 58.072 57.345 -0.036 0.000 1.244 222 W CB -1.357 28.161 29.460 0.096 0.000 1.140 222 W HN 0.174 nan 8.180 nan 0.000 0.523 223 S N 0.397 116.038 115.700 -0.098 0.000 2.356 223 S HA -0.169 4.300 4.470 -0.001 0.000 0.223 223 S C 1.376 175.924 174.600 -0.086 0.000 1.032 223 S CA 1.776 59.854 58.200 -0.203 0.000 1.005 223 S CB -0.464 62.476 63.200 -0.433 0.000 0.867 223 S HN 0.185 nan 8.310 nan 0.000 0.449 224 D N 1.628 121.986 120.400 -0.071 0.000 2.123 224 D HA -0.086 4.553 4.640 -0.001 0.000 0.196 224 D C 2.192 178.488 176.300 -0.007 0.000 0.992 224 D CA 1.498 55.477 54.000 -0.036 0.000 0.833 224 D CB -0.655 40.125 40.800 -0.034 0.000 0.954 224 D HN 0.541 nan 8.370 nan 0.000 0.455 225 S N -0.156 115.555 115.700 0.018 0.000 2.537 225 S HA -0.087 4.382 4.470 -0.001 0.000 0.240 225 S C 1.101 175.710 174.600 0.014 0.000 0.981 225 S CA 0.099 58.314 58.200 0.025 0.000 0.948 225 S CB -0.500 62.731 63.200 0.053 0.000 0.759 225 S HN 0.149 nan 8.310 nan 0.000 0.531 226 M N 2.633 122.236 119.600 0.007 0.000 2.228 226 M HA 0.291 4.770 4.480 -0.001 0.000 0.351 226 M C -0.455 175.852 176.300 0.011 0.000 1.233 226 M CA 0.406 55.710 55.300 0.007 0.000 1.129 226 M CB 0.350 32.948 32.600 -0.003 0.000 1.604 226 M HN 0.222 nan 8.290 nan 0.000 0.457 227 D N 1.222 121.636 120.400 0.024 0.000 2.601 227 D HA 0.439 5.079 4.640 -0.001 0.000 0.230 227 D C -0.854 175.443 176.300 -0.005 0.000 1.106 227 D CA -0.510 53.492 54.000 0.004 0.000 0.873 227 D CB 1.933 42.732 40.800 -0.001 0.000 1.515 227 D HN 0.652 nan 8.370 nan 0.000 0.468 228 A N 1.674 124.462 122.820 -0.053 0.000 2.505 228 A HA 0.306 4.625 4.320 -0.001 0.000 0.271 228 A C -0.022 177.448 177.584 -0.191 0.000 1.112 228 A CA 0.519 52.483 52.037 -0.123 0.000 0.781 228 A CB -0.149 18.751 19.000 -0.167 0.000 1.059 228 A HN 0.569 nan 8.150 nan 0.000 0.508 229 M N 2.167 121.655 119.600 -0.187 0.000 2.658 229 M HA 0.688 5.168 4.480 -0.001 0.000 0.295 229 M C -1.706 174.422 176.300 -0.287 0.000 1.248 229 M CA -0.675 54.503 55.300 -0.204 0.000 0.843 229 M CB 1.751 34.316 32.600 -0.058 0.000 1.749 229 M HN 0.522 nan 8.290 nan 0.000 0.464 230 F N 3.546 123.456 119.950 -0.066 0.000 2.361 230 F HA 0.502 5.028 4.527 -0.001 0.000 0.364 230 F C -0.687 175.073 175.800 -0.066 0.000 1.120 230 F CA -0.575 57.378 58.000 -0.078 0.000 1.102 230 F CB 0.645 39.599 39.000 -0.077 0.000 1.183 230 F HN 0.230 nan 8.300 nan 0.000 0.476 231 I N 0.617 121.282 120.570 0.157 0.000 2.802 231 I HA 0.443 4.612 4.170 -0.001 0.000 0.298 231 I C -0.932 175.250 176.117 0.108 0.000 1.176 231 I CA -1.273 60.084 61.300 0.095 0.000 1.025 231 I CB 1.365 39.407 38.000 0.069 0.000 1.243 231 I HN 0.150 nan 8.210 nan 0.000 0.424 232 D N 3.360 123.786 120.400 0.044 0.000 2.264 232 D HA 0.534 5.173 4.640 -0.001 0.000 0.250 232 D C -0.472 175.714 176.300 -0.190 0.000 1.113 232 D CA 0.007 53.975 54.000 -0.054 0.000 0.871 232 D CB 1.824 42.678 40.800 0.090 0.000 1.167 232 D HN 0.330 nan 8.370 nan 0.000 0.447 233 V N 2.909 122.601 119.914 -0.370 0.000 2.547 233 V HA 0.371 4.491 4.120 -0.001 0.000 0.299 233 V C -0.435 175.363 176.094 -0.493 0.000 1.040 233 V CA -0.649 61.452 62.300 -0.332 0.000 0.913 233 V CB 1.554 33.205 31.823 -0.286 0.000 0.992 233 V HN 0.543 nan 8.190 nan 0.000 0.449 234 H N 3.920 122.895 119.070 -0.157 0.000 3.036 234 H HA 0.532 5.087 4.556 -0.001 0.000 0.295 234 H C -0.975 174.285 175.328 -0.115 0.000 1.124 234 H CA -0.337 55.596 56.048 -0.192 0.000 1.507 234 H CB 1.307 30.895 29.762 -0.290 0.000 1.591 234 H HN 0.452 nan 8.280 nan 0.000 0.510 235 I N 5.013 125.602 120.570 0.031 0.000 2.498 235 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 235 I C -2.732 173.363 176.117 -0.038 0.000 1.032 235 I CA -2.722 58.569 61.300 -0.015 0.000 1.073 235 I CB 2.632 40.593 38.000 -0.066 0.000 1.251 235 I HN 0.387 nan 8.210 nan 0.000 0.426 236 P HA 0.139 nan 4.420 nan 0.000 0.271 236 P C -1.215 176.178 177.300 0.154 0.000 1.220 236 P CA -0.304 62.846 63.100 0.083 0.000 0.768 236 P CB 0.279 32.033 31.700 0.090 0.000 0.848 237 K N 4.599 125.032 120.400 0.055 0.000 2.310 237 K HA 0.379 4.698 4.320 -0.001 0.000 0.290 237 K C -0.451 176.197 176.600 0.081 0.000 1.077 237 K CA -0.428 55.857 56.287 -0.004 0.000 0.922 237 K CB -0.190 32.259 32.500 -0.086 0.000 1.057 237 K HN 0.347 nan 8.250 nan 0.000 0.479 238 F N 0.122 120.002 119.950 -0.117 0.000 2.654 238 F HA 0.665 5.191 4.527 -0.001 0.000 0.334 238 F C -1.073 174.640 175.800 -0.145 0.000 1.078 238 F CA -1.469 56.455 58.000 -0.127 0.000 0.986 238 F CB 1.677 40.590 39.000 -0.145 0.000 1.362 238 F HN 0.485 nan 8.300 nan 0.000 0.498 239 K N 2.222 122.558 120.400 -0.106 0.000 2.690 239 K HA 0.564 4.883 4.320 -0.001 0.000 0.264 239 K C -2.214 174.342 176.600 -0.074 0.000 1.040 239 K CA -0.506 55.642 56.287 -0.231 0.000 0.946 239 K CB 1.920 34.323 32.500 -0.162 0.000 1.268 239 K HN 1.023 nan 8.250 nan 0.000 0.473 240 V N -0.073 119.791 119.914 -0.083 0.000 3.126 240 V HA 0.802 4.921 4.120 -0.001 0.000 0.314 240 V C -0.732 175.403 176.094 0.067 0.000 1.138 240 V CA -0.399 61.922 62.300 0.035 0.000 1.034 240 V CB 1.742 33.636 31.823 0.118 0.000 1.075 240 V HN 0.789 nan 8.190 nan 0.000 0.442 241 T N -0.498 114.150 114.554 0.157 0.000 2.900 241 T HA 0.898 5.247 4.350 -0.001 0.000 0.295 241 T C -0.128 174.690 174.700 0.197 0.000 1.044 241 T CA -0.067 62.172 62.100 0.230 0.000 0.995 241 T CB 1.348 70.343 68.868 0.211 0.000 1.072 241 T HN 1.770 nan 8.240 nan 0.000 0.473 242 G N -0.200 108.733 108.800 0.222 0.000 2.574 242 G HA2 0.634 4.593 3.960 -0.001 0.000 0.299 242 G HA3 0.634 4.593 3.960 -0.001 0.000 0.299 242 G C -1.369 173.423 174.900 -0.180 0.000 1.298 242 G CA -0.926 44.200 45.100 0.043 0.000 0.952 242 G HN 0.947 nan 8.290 nan 0.000 0.477 243 S N 0.029 115.326 115.700 -0.672 0.000 2.750 243 S HA 0.692 5.161 4.470 -0.001 0.000 0.276 243 S C -1.661 172.506 174.600 -0.721 0.000 1.165 243 S CA -0.621 57.315 58.200 -0.440 0.000 1.047 243 S CB 0.207 63.277 63.200 -0.216 0.000 1.056 243 S HN 0.469 nan 8.310 nan 0.000 0.481 244 Y N 2.341 122.687 120.300 0.078 0.000 2.536 244 Y HA 0.551 5.101 4.550 -0.001 0.000 0.347 244 Y C 0.137 176.051 175.900 0.025 0.000 1.000 244 Y CA -1.156 56.972 58.100 0.048 0.000 1.051 244 Y CB 1.490 39.983 38.460 0.056 0.000 1.259 244 Y HN 0.682 nan 8.280 nan 0.000 0.468 245 N N 1.744 120.515 118.700 0.119 0.000 2.518 245 N HA 0.313 5.052 4.740 -0.001 0.000 0.254 245 N C -0.595 174.903 175.510 -0.020 0.000 0.979 245 N CA -0.363 52.700 53.050 0.021 0.000 0.930 245 N CB 0.579 39.046 38.487 -0.032 0.000 1.152 245 N HN 0.732 nan 8.380 nan 0.000 0.505 246 L N 2.616 123.811 121.223 -0.047 0.000 2.650 246 L HA 0.064 4.403 4.340 -0.001 0.000 0.235 246 L C 1.352 178.098 176.870 -0.207 0.000 1.149 246 L CA -0.049 54.731 54.840 -0.099 0.000 0.887 246 L CB -0.312 41.697 42.059 -0.083 0.000 1.021 246 L HN 0.446 nan 8.230 nan 0.000 0.441 247 V N -0.111 119.603 119.914 -0.335 0.000 2.261 247 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 247 V C 2.167 178.103 176.094 -0.263 0.000 1.047 247 V CA 1.930 63.889 62.300 -0.569 0.000 1.015 247 V CB -0.393 31.085 31.823 -0.575 0.000 0.642 247 V HN 0.513 nan 8.190 nan 0.000 0.446 248 D N 0.810 121.115 120.400 -0.158 0.000 2.087 248 D HA -0.216 4.424 4.640 -0.001 0.000 0.192 248 D C 2.258 178.525 176.300 -0.055 0.000 0.993 248 D CA 1.879 55.830 54.000 -0.081 0.000 0.828 248 D CB -0.300 40.464 40.800 -0.059 0.000 0.968 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 1.703 124.486 122.820 -0.062 0.000 1.859 249 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 249 A C 2.522 180.089 177.584 -0.030 0.000 1.209 249 A CA 1.503 53.510 52.037 -0.051 0.000 0.639 249 A CB -1.194 17.762 19.000 -0.073 0.000 0.835 249 A HN 0.204 nan 8.150 nan 0.000 0.450 250 L N -0.553 120.649 121.223 -0.035 0.000 2.089 250 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 250 L C 2.562 179.468 176.870 0.061 0.000 1.079 250 L CA 1.449 56.289 54.840 -0.000 0.000 0.758 250 L CB -0.649 41.456 42.059 0.077 0.000 0.891 250 L HN 0.305 nan 8.230 nan 0.000 0.433 251 V N -0.184 119.777 119.914 0.079 0.000 2.343 251 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 251 V C 2.458 178.585 176.094 0.055 0.000 1.051 251 V CA 1.762 64.119 62.300 0.094 0.000 1.036 251 V CB -0.533 31.339 31.823 0.081 0.000 0.654 251 V HN 0.459 nan 8.190 nan 0.000 0.451 252 K N 0.025 120.444 120.400 0.031 0.000 2.097 252 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 252 K C 1.929 178.552 176.600 0.037 0.000 1.049 252 K CA 1.136 57.438 56.287 0.025 0.000 0.933 252 K CB -0.320 32.185 32.500 0.009 0.000 0.717 252 K HN 0.378 nan 8.250 nan 0.000 0.442 253 L N 0.036 121.287 121.223 0.048 0.000 2.633 253 L HA -0.067 4.272 4.340 -0.001 0.000 0.235 253 L C 1.361 178.293 176.870 0.103 0.000 1.163 253 L CA 0.797 55.687 54.840 0.083 0.000 0.859 253 L CB -0.272 41.858 42.059 0.120 0.000 0.973 253 L HN 0.555 nan 8.230 nan 0.000 0.451 254 G N -0.919 107.928 108.800 0.078 0.000 2.336 254 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.194 254 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.194 254 G C -0.047 174.895 174.900 0.069 0.000 0.999 254 G CA -0.655 44.489 45.100 0.074 0.000 0.669 254 G HN 0.050 nan 8.290 nan 0.000 0.482 255 L N 3.584 124.850 121.223 0.073 0.000 2.395 255 L HA 0.417 4.756 4.340 -0.001 0.000 0.268 255 L C 1.943 178.858 176.870 0.076 0.000 1.223 255 L CA 1.302 56.173 54.840 0.053 0.000 1.093 255 L CB 0.214 42.294 42.059 0.035 0.000 1.349 255 L HN 0.440 nan 8.230 nan 0.000 0.427 256 T N -2.420 112.162 114.554 0.047 0.000 2.983 256 T HA 0.038 4.387 4.350 -0.001 0.000 0.250 256 T C 1.090 175.809 174.700 0.032 0.000 1.037 256 T CA 0.110 62.242 62.100 0.053 0.000 1.142 256 T CB 0.027 68.916 68.868 0.035 0.000 0.876 256 T HN 0.221 nan 8.240 nan 0.000 0.455 257 E N 0.862 121.056 120.200 -0.011 0.000 2.311 257 E HA 0.381 4.730 4.350 -0.001 0.000 0.198 257 E C 0.941 177.474 176.600 -0.111 0.000 1.115 257 E CA -0.131 56.241 56.400 -0.047 0.000 1.140 257 E CB 0.289 29.954 29.700 -0.059 0.000 1.204 257 E HN 0.341 nan 8.360 nan 0.000 0.446 258 V N -0.509 119.326 119.914 -0.132 0.000 2.908 258 V HA 0.191 4.310 4.120 -0.001 0.000 0.240 258 V C 0.182 176.035 176.094 -0.401 0.000 1.117 258 V CA 0.587 62.699 62.300 -0.313 0.000 1.133 258 V CB 0.163 31.699 31.823 -0.477 0.000 0.857 258 V HN 0.151 nan 8.190 nan 0.000 0.478 259 F N -0.099 119.903 119.950 0.086 0.000 2.497 259 F HA 0.742 5.268 4.527 -0.001 0.000 0.331 259 F C 0.935 176.774 175.800 0.065 0.000 1.060 259 F CA -0.044 58.006 58.000 0.084 0.000 0.989 259 F CB 0.916 39.941 39.000 0.042 0.000 1.245 259 F HN 0.267 nan 8.300 nan 0.000 0.486 260 G N 0.572 109.519 108.800 0.245 0.000 2.698 260 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.225 260 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.225 260 G C 0.666 175.629 174.900 0.105 0.000 1.345 260 G CA -0.179 45.005 45.100 0.141 0.000 0.871 260 G HN 1.189 nan 8.290 nan 0.000 0.540 261 S N -1.538 114.202 115.700 0.068 0.000 2.428 261 S HA -0.078 4.391 4.470 -0.001 0.000 0.230 261 S C 2.472 177.090 174.600 0.029 0.000 1.014 261 S CA 2.485 60.714 58.200 0.048 0.000 0.957 261 S CB -0.785 62.434 63.200 0.031 0.000 0.784 261 S HN 2.259 nan 8.310 nan 0.000 0.499 262 T N -0.531 114.035 114.554 0.020 0.000 2.977 262 T HA 0.151 4.500 4.350 -0.001 0.000 0.271 262 T C 1.117 175.785 174.700 -0.052 0.000 1.105 262 T CA 0.469 62.562 62.100 -0.012 0.000 1.116 262 T CB -1.150 67.713 68.868 -0.008 0.000 0.878 262 T HN 0.517 nan 8.240 nan 0.000 0.509 263 G N 1.636 110.417 108.800 -0.031 0.000 2.254 263 G HA2 0.281 4.240 3.960 -0.001 0.000 0.253 263 G HA3 0.281 4.240 3.960 -0.001 0.000 0.253 263 G C -0.690 174.051 174.900 -0.264 0.000 1.246 263 G CA -0.430 44.587 45.100 -0.137 0.000 0.946 263 G HN 0.363 nan 8.290 nan 0.000 0.474 264 D N 2.065 122.170 120.400 -0.490 0.000 2.485 264 D HA 0.227 4.866 4.640 -0.001 0.000 0.221 264 D C -0.413 175.533 176.300 -0.590 0.000 1.112 264 D CA -0.650 53.115 54.000 -0.392 0.000 0.911 264 D CB 0.131 40.780 40.800 -0.251 0.000 1.019 264 D HN 0.362 nan 8.370 nan 0.000 0.516 265 Y N 1.807 122.054 120.300 -0.087 0.000 2.867 265 Y HA 0.142 4.691 4.550 -0.001 0.000 0.351 265 Y C 2.134 177.952 175.900 -0.136 0.000 1.046 265 Y CA -0.365 57.667 58.100 -0.113 0.000 1.520 265 Y CB 0.250 38.641 38.460 -0.116 0.000 1.337 265 Y HN 0.333 nan 8.280 nan 0.000 0.525 266 S N 0.940 116.600 115.700 -0.066 0.000 2.370 266 S HA -0.219 4.250 4.470 -0.001 0.000 0.226 266 S C 1.675 176.235 174.600 -0.067 0.000 1.033 266 S CA 1.801 59.961 58.200 -0.068 0.000 1.011 266 S CB -0.144 63.013 63.200 -0.073 0.000 0.852 266 S HN 0.561 nan 8.310 nan 0.000 0.457 267 N N 0.599 119.264 118.700 -0.059 0.000 2.567 267 N HA 0.071 4.811 4.740 -0.001 0.000 0.195 267 N C 1.106 176.585 175.510 -0.052 0.000 1.242 267 N CA 0.421 53.452 53.050 -0.032 0.000 0.884 267 N CB 0.069 38.550 38.487 -0.009 0.000 1.007 267 N HN 0.603 nan 8.380 nan 0.000 0.450 268 M N -1.502 117.995 119.600 -0.171 0.000 2.777 268 M HA 0.098 4.578 4.480 -0.001 0.000 0.244 268 M C -0.138 176.011 176.300 -0.251 0.000 1.457 268 M CA 0.423 55.451 55.300 -0.453 0.000 1.174 268 M CB 0.716 32.909 32.600 -0.679 0.000 1.321 268 M HN -0.103 nan 8.290 nan 0.000 0.546 269 S N -0.150 115.403 115.700 -0.244 0.000 2.533 269 S HA 0.336 4.805 4.470 -0.001 0.000 0.271 269 S C -0.308 174.156 174.600 -0.227 0.000 1.143 269 S CA -0.703 57.285 58.200 -0.353 0.000 0.891 269 S CB 1.231 63.989 63.200 -0.738 0.000 1.105 269 S HN 0.399 nan 8.310 nan 0.000 0.468 270 N N 1.803 120.385 118.700 -0.197 0.000 2.166 270 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 270 N C 0.746 176.176 175.510 -0.132 0.000 1.019 270 N CA 1.043 54.016 53.050 -0.128 0.000 0.856 270 N CB -0.423 38.004 38.487 -0.101 0.000 0.993 270 N HN 0.511 nan 8.380 nan 0.000 0.426 271 S N 0.414 116.003 115.700 -0.185 0.000 2.612 271 S HA -0.027 4.442 4.470 -0.001 0.000 0.253 271 S C 0.169 174.701 174.600 -0.113 0.000 1.346 271 S CA -0.242 57.869 58.200 -0.149 0.000 0.976 271 S CB 0.345 63.431 63.200 -0.190 0.000 0.949 271 S HN 0.199 nan 8.310 nan 0.000 0.584 272 D N 1.875 122.234 120.400 -0.070 0.000 2.493 272 D HA 0.331 4.970 4.640 -0.001 0.000 0.235 272 D C -0.310 175.982 176.300 -0.013 0.000 1.117 272 D CA -0.378 53.602 54.000 -0.033 0.000 0.930 272 D CB 0.445 41.235 40.800 -0.017 0.000 1.010 272 D HN 0.343 nan 8.370 nan 0.000 0.514 273 V N 0.708 120.615 119.914 -0.011 0.000 2.785 273 V HA 0.802 4.921 4.120 -0.001 0.000 0.300 273 V C 0.242 176.377 176.094 0.067 0.000 1.062 273 V CA -0.421 61.885 62.300 0.010 0.000 1.029 273 V CB 1.622 33.434 31.823 -0.019 0.000 1.024 273 V HN 0.345 nan 8.190 nan 0.000 0.477 274 S N 1.330 117.047 115.700 0.030 0.000 2.596 274 S HA 0.728 5.197 4.470 -0.001 0.000 0.270 274 S C -1.098 173.494 174.600 -0.013 0.000 1.155 274 S CA -0.413 57.823 58.200 0.059 0.000 0.827 274 S CB 1.945 65.196 63.200 0.085 0.000 1.130 274 S HN 1.383 nan 8.310 nan 0.000 0.467 275 V N 1.580 121.509 119.914 0.025 0.000 2.623 275 V HA 0.501 4.621 4.120 -0.001 0.000 0.304 275 V C -1.190 175.042 176.094 0.230 0.000 1.054 275 V CA -0.483 61.852 62.300 0.058 0.000 0.882 275 V CB 1.879 33.695 31.823 -0.012 0.000 1.002 275 V HN 0.979 nan 8.190 nan 0.000 0.424 276 D N 4.894 125.387 120.400 0.156 0.000 2.417 276 D HA 0.424 5.063 4.640 -0.001 0.000 0.207 276 D C 0.376 176.688 176.300 0.020 0.000 1.075 276 D CA 0.912 54.998 54.000 0.143 0.000 0.851 276 D CB 1.592 42.427 40.800 0.057 0.000 0.976 276 D HN 0.727 nan 8.370 nan 0.000 0.505 277 A N 0.500 123.323 122.820 0.005 0.000 2.486 277 A HA 0.659 4.978 4.320 -0.001 0.000 0.300 277 A C -0.981 176.567 177.584 -0.059 0.000 1.048 277 A CA -0.542 51.428 52.037 -0.110 0.000 0.696 277 A CB 2.010 20.967 19.000 -0.071 0.000 1.278 277 A HN -0.057 nan 8.150 nan 0.000 0.405 278 M N 2.760 122.278 119.600 -0.138 0.000 2.046 278 M HA 0.399 4.878 4.480 -0.001 0.000 0.309 278 M C -1.480 174.829 176.300 0.015 0.000 0.935 278 M CA -0.410 54.880 55.300 -0.016 0.000 0.915 278 M CB 0.695 33.273 32.600 -0.037 0.000 1.474 278 M HN 0.618 nan 8.290 nan 0.000 0.415 279 I N 2.896 123.504 120.570 0.063 0.000 2.437 279 I HA 0.288 4.457 4.170 -0.001 0.000 0.298 279 I C -0.347 175.875 176.117 0.175 0.000 0.984 279 I CA -0.215 61.137 61.300 0.088 0.000 1.214 279 I CB 1.190 39.218 38.000 0.047 0.000 1.365 279 I HN 0.498 nan 8.210 nan 0.000 0.469 280 H N 5.381 124.508 119.070 0.095 0.000 3.108 280 H HA 0.502 5.057 4.556 -0.001 0.000 0.329 280 H C -1.335 174.105 175.328 0.187 0.000 0.978 280 H CA -0.637 55.495 56.048 0.139 0.000 1.413 280 H CB 0.893 30.747 29.762 0.154 0.000 1.670 280 H HN 0.324 nan 8.280 nan 0.000 0.512 281 K N 3.427 123.790 120.400 -0.061 0.000 2.259 281 K HA 0.483 4.802 4.320 -0.001 0.000 0.252 281 K C -0.559 176.035 176.600 -0.009 0.000 0.936 281 K CA -0.724 55.570 56.287 0.012 0.000 0.810 281 K CB 2.235 34.739 32.500 0.007 0.000 1.143 281 K HN 0.771 nan 8.250 nan 0.000 0.427 282 T N -1.534 113.115 114.554 0.158 0.000 2.841 282 T HA 0.573 4.923 4.350 -0.001 0.000 0.296 282 T C -1.484 173.467 174.700 0.419 0.000 1.166 282 T CA -0.819 61.422 62.100 0.235 0.000 1.007 282 T CB 1.375 70.373 68.868 0.217 0.000 1.253 282 T HN 0.582 nan 8.240 nan 0.000 0.511 283 Y N 0.495 121.004 120.300 0.348 0.000 2.482 283 Y HA 0.757 5.307 4.550 -0.001 0.000 0.334 283 Y C -1.926 174.217 175.900 0.404 0.000 1.091 283 Y CA -1.226 57.068 58.100 0.324 0.000 1.027 283 Y CB 1.577 40.159 38.460 0.204 0.000 1.306 283 Y HN 1.065 nan 8.280 nan 0.000 0.446 284 I N 4.658 124.964 120.570 -0.439 0.000 2.802 284 I HA 0.519 4.688 4.170 -0.001 0.000 0.298 284 I C -2.155 173.463 176.117 -0.832 0.000 1.176 284 I CA -0.422 60.548 61.300 -0.550 0.000 1.025 284 I CB 2.242 39.756 38.000 -0.810 0.000 1.243 284 I HN 0.821 nan 8.210 nan 0.000 0.424 285 D N 5.195 125.223 120.400 -0.620 0.000 2.616 285 D HA 0.469 5.109 4.640 -0.001 0.000 0.238 285 D C -1.836 174.185 176.300 -0.465 0.000 1.354 285 D CA -0.129 53.556 54.000 -0.525 0.000 0.970 285 D CB 1.961 42.587 40.800 -0.289 0.000 1.369 285 D HN 0.216 nan 8.370 nan 0.000 0.585 286 V N 5.860 125.374 119.914 -0.667 0.000 2.409 286 V HA 0.579 4.698 4.120 -0.001 0.000 0.291 286 V C 0.064 175.959 176.094 -0.332 0.000 1.020 286 V CA -0.715 61.291 62.300 -0.490 0.000 0.848 286 V CB 1.225 32.628 31.823 -0.700 0.000 0.990 286 V HN 0.699 nan 8.190 nan 0.000 0.430 287 N N 3.496 122.062 118.700 -0.222 0.000 2.831 287 N HA 0.290 5.029 4.740 -0.001 0.000 0.276 287 N C -0.192 175.309 175.510 -0.015 0.000 1.416 287 N CA -0.813 52.121 53.050 -0.193 0.000 0.799 287 N CB 1.783 40.093 38.487 -0.295 0.000 1.554 287 N HN 0.557 nan 8.380 nan 0.000 0.541 288 E N -0.320 119.855 120.200 -0.042 0.000 2.651 288 E HA 0.000 4.349 4.350 -0.001 0.000 0.236 288 E C -0.330 176.439 176.600 0.282 0.000 1.422 288 E CA 0.595 57.055 56.400 0.100 0.000 1.534 288 E CB 0.055 29.825 29.700 0.118 0.000 1.381 288 E HN 0.735 nan 8.360 nan 0.000 0.435 289 E N -0.164 120.237 120.200 0.335 0.000 2.586 289 E HA 0.080 4.429 4.350 -0.001 0.000 0.225 289 E C -0.819 175.960 176.600 0.299 0.000 1.064 289 E CA 0.206 56.802 56.400 0.327 0.000 1.695 289 E CB 0.407 30.221 29.700 0.190 0.000 2.917 289 E HN 0.341 nan 8.360 nan 0.000 1.096 290 Y N -2.575 117.750 120.300 0.041 0.000 2.725 290 Y HA 0.796 5.345 4.550 -0.001 0.000 0.333 290 Y C -1.125 174.573 175.900 -0.335 0.000 1.242 290 Y CA -1.095 56.850 58.100 -0.259 0.000 1.059 290 Y CB 1.143 39.504 38.460 -0.164 0.000 1.306 290 Y HN -0.238 nan 8.280 nan 0.000 0.454 291 T N 1.554 115.999 114.554 -0.181 0.000 2.881 291 T HA 0.380 4.730 4.350 -0.001 0.000 0.291 291 T C -1.505 173.150 174.700 -0.075 0.000 0.990 291 T CA -0.627 61.367 62.100 -0.178 0.000 0.976 291 T CB 1.469 70.191 68.868 -0.243 0.000 0.970 291 T HN 0.678 nan 8.240 nan 0.000 0.438 292 E N 1.789 122.015 120.200 0.042 0.000 2.158 292 E HA 0.703 5.052 4.350 -0.001 0.000 0.271 292 E C -1.045 175.606 176.600 0.085 0.000 0.911 292 E CA -0.638 55.780 56.400 0.029 0.000 0.767 292 E CB 1.049 30.875 29.700 0.210 0.000 1.120 292 E HN 0.778 nan 8.360 nan 0.000 0.405 293 A N 2.687 125.586 122.820 0.131 0.000 2.527 293 A HA 0.980 5.300 4.320 -0.001 0.000 0.293 293 A C -1.459 176.315 177.584 0.317 0.000 1.117 293 A CA -0.101 52.126 52.037 0.316 0.000 0.723 293 A CB 1.942 21.200 19.000 0.429 0.000 1.313 293 A HN 0.717 nan 8.150 nan 0.000 0.411 294 A N -0.728 122.358 122.820 0.444 0.000 2.590 294 A HA 0.933 5.252 4.320 -0.001 0.000 0.294 294 A C -0.714 177.049 177.584 0.298 0.000 1.046 294 A CA 0.200 52.458 52.037 0.369 0.000 0.684 294 A CB 0.414 19.686 19.000 0.454 0.000 1.279 294 A HN 2.731 nan 8.150 nan 0.000 0.415 295 A N -0.261 122.675 122.820 0.193 0.000 2.612 295 A HA 1.087 5.406 4.320 -0.001 0.000 0.293 295 A C -0.607 176.979 177.584 0.003 0.000 1.075 295 A CA 0.034 52.097 52.037 0.044 0.000 0.680 295 A CB 1.061 20.020 19.000 -0.069 0.000 1.279 295 A HN 2.718 nan 8.150 nan 0.000 0.411 296 A N 0.052 122.792 122.820 -0.133 0.000 2.488 296 A HA 0.899 5.218 4.320 -0.001 0.000 0.298 296 A C -0.531 176.972 177.584 -0.136 0.000 1.044 296 A CA 0.186 52.177 52.037 -0.076 0.000 0.693 296 A CB 1.530 20.529 19.000 -0.002 0.000 1.272 296 A HN 2.180 nan 8.150 nan 0.000 0.402 297 T N 0.144 114.697 114.554 -0.002 0.000 2.909 297 T HA 0.789 5.138 4.350 -0.001 0.000 0.299 297 T C -0.646 174.117 174.700 0.105 0.000 1.073 297 T CA 0.256 62.419 62.100 0.106 0.000 0.999 297 T CB 1.344 70.426 68.868 0.356 0.000 1.098 297 T HN 2.036 nan 8.240 nan 0.000 0.477 298 S N 2.108 117.873 115.700 0.108 0.000 2.548 298 S HA 0.755 5.224 4.470 -0.001 0.000 0.276 298 S C -0.497 174.164 174.600 0.102 0.000 1.129 298 S CA -0.768 57.494 58.200 0.104 0.000 0.931 298 S CB 1.581 64.837 63.200 0.095 0.000 1.068 298 S HN 1.253 nan 8.310 nan 0.000 0.480 299 A N 3.638 126.523 122.820 0.108 0.000 2.621 299 A HA 0.612 4.931 4.320 -0.001 0.000 0.329 299 A C 0.028 177.655 177.584 0.071 0.000 1.458 299 A CA -0.494 51.613 52.037 0.116 0.000 1.052 299 A CB -0.593 18.484 19.000 0.128 0.000 1.142 299 A HN 0.746 nan 8.150 nan 0.000 0.523 300 L N 0.000 121.245 121.223 0.036 0.000 2.949 300 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 300 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 300 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502