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 1bxr_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.004 0.000 1.566 2 I CB 0.000 38.002 38.000 0.002 0.000 1.214 3 K N 5.375 125.781 120.400 0.009 0.000 2.296 3 K HA 0.559 4.879 4.320 0.000 0.000 0.257 3 K C -0.170 176.440 176.600 0.016 0.000 1.088 3 K CA -0.301 55.993 56.287 0.011 0.000 0.980 3 K CB 0.823 33.329 32.500 0.009 0.000 1.430 3 K HN 0.638 nan 8.250 nan 0.000 0.441 4 S N 1.598 117.310 115.700 0.021 0.000 2.572 4 S HA 0.425 4.895 4.470 0.000 0.000 0.279 4 S C -0.203 174.418 174.600 0.035 0.000 1.341 4 S CA -0.475 57.745 58.200 0.033 0.000 1.043 4 S CB 1.014 64.237 63.200 0.037 0.000 0.887 4 S HN 0.653 nan 8.310 nan 0.000 0.516 5 A N 2.240 125.088 122.820 0.047 0.000 2.594 5 A HA 0.822 5.142 4.320 0.000 0.000 0.295 5 A C -1.204 176.411 177.584 0.051 0.000 1.071 5 A CA -0.856 51.203 52.037 0.036 0.000 0.685 5 A CB 1.242 20.251 19.000 0.016 0.000 1.285 5 A HN 1.001 nan 8.150 nan 0.000 0.405 6 L N 0.646 121.882 121.223 0.022 0.000 2.505 6 L HA 0.894 5.234 4.340 0.000 0.000 0.259 6 L C -2.240 174.613 176.870 -0.029 0.000 0.952 6 L CA -0.882 53.945 54.840 -0.022 0.000 0.840 6 L CB 1.888 43.925 42.059 -0.037 0.000 1.358 6 L HN 0.866 nan 8.230 nan 0.000 0.409 7 L N 4.558 125.767 121.223 -0.024 0.000 2.325 7 L HA 0.763 5.103 4.340 0.000 0.000 0.281 7 L C -1.311 175.608 176.870 0.082 0.000 1.004 7 L CA -0.229 54.627 54.840 0.026 0.000 0.823 7 L CB 1.841 43.907 42.059 0.012 0.000 1.236 7 L HN 0.495 nan 8.230 nan 0.000 0.415 8 V N 6.194 126.134 119.914 0.043 0.000 2.409 8 V HA 0.463 4.584 4.120 0.000 0.000 0.291 8 V C 0.273 176.405 176.094 0.064 0.000 1.020 8 V CA -0.638 61.689 62.300 0.045 0.000 0.848 8 V CB 1.312 33.140 31.823 0.008 0.000 0.990 8 V HN 0.686 nan 8.190 nan 0.000 0.430 9 L N 2.392 123.676 121.223 0.101 0.000 2.416 9 L HA 0.445 4.785 4.340 0.000 0.000 0.262 9 L C 1.695 178.602 176.870 0.061 0.000 1.093 9 L CA -0.424 54.468 54.840 0.086 0.000 0.801 9 L CB 0.842 42.979 42.059 0.129 0.000 1.191 9 L HN 0.652 nan 8.230 nan 0.000 0.459 10 E N 0.785 121.022 120.200 0.061 0.000 2.097 10 E HA -0.275 4.075 4.350 0.000 0.000 0.196 10 E C 1.223 177.852 176.600 0.048 0.000 1.000 10 E CA 1.924 58.360 56.400 0.060 0.000 0.804 10 E CB 0.024 29.766 29.700 0.069 0.000 0.740 10 E HN 0.783 nan 8.360 nan 0.000 0.454 11 D N -1.206 119.223 120.400 0.048 0.000 2.350 11 D HA -0.074 4.566 4.640 0.000 0.000 0.216 11 D C 1.313 177.625 176.300 0.021 0.000 0.968 11 D CA 1.158 55.179 54.000 0.035 0.000 0.894 11 D CB 0.059 40.881 40.800 0.038 0.000 0.909 11 D HN 0.296 nan 8.370 nan 0.000 0.520 12 G N -1.044 107.769 108.800 0.021 0.000 2.195 12 G HA2 -0.239 3.721 3.960 0.000 0.000 0.224 12 G HA3 -0.239 3.721 3.960 0.000 0.000 0.224 12 G C 0.396 175.280 174.900 -0.027 0.000 0.990 12 G CA 0.170 45.271 45.100 0.002 0.000 0.639 12 G HN 0.470 nan 8.290 nan 0.000 0.514 13 T N 1.838 116.374 114.554 -0.030 0.000 2.902 13 T HA 0.461 4.812 4.350 0.000 0.000 0.301 13 T C 0.284 174.865 174.700 -0.199 0.000 1.012 13 T CA 0.589 62.611 62.100 -0.130 0.000 1.151 13 T CB 1.139 69.947 68.868 -0.099 0.000 0.946 13 T HN 0.468 nan 8.240 nan 0.000 0.542 14 Q N 1.472 121.039 119.800 -0.388 0.000 2.342 14 Q HA 0.546 4.886 4.340 0.000 0.000 0.267 14 Q C -1.267 174.273 176.000 -0.767 0.000 1.038 14 Q CA -0.599 54.953 55.803 -0.417 0.000 0.832 14 Q CB 1.774 30.328 28.738 -0.307 0.000 1.323 14 Q HN 0.574 nan 8.270 nan 0.000 0.448 15 F N 1.669 121.410 119.950 -0.348 0.000 2.445 15 F HA 0.308 4.835 4.527 0.000 0.000 0.348 15 F C -0.097 175.477 175.800 -0.377 0.000 1.125 15 F CA -0.776 57.067 58.000 -0.262 0.000 0.983 15 F CB 1.099 40.008 39.000 -0.152 0.000 1.198 15 F HN 0.402 nan 8.300 nan 0.000 0.436 16 H N 2.167 121.283 119.070 0.077 0.000 2.562 16 H HA 0.698 5.254 4.556 0.000 0.000 0.314 16 H C 0.333 175.689 175.328 0.045 0.000 1.079 16 H CA -0.229 55.845 56.048 0.044 0.000 1.349 16 H CB 1.615 31.379 29.762 0.003 0.000 1.432 16 H HN 0.866 nan 8.280 nan 0.000 0.479 17 G N 1.903 110.783 108.800 0.133 0.000 2.793 17 G HA2 0.344 4.304 3.960 0.000 0.000 0.248 17 G HA3 0.344 4.304 3.960 0.000 0.000 0.248 17 G C -1.080 173.851 174.900 0.051 0.000 1.198 17 G CA -0.844 44.300 45.100 0.074 0.000 0.865 17 G HN 0.516 nan 8.290 nan 0.000 0.534 18 R N -0.262 120.253 120.500 0.025 0.000 2.599 18 R HA 0.697 5.037 4.340 0.000 0.000 0.295 18 R C -0.322 175.981 176.300 0.006 0.000 0.963 18 R CA -0.370 55.739 56.100 0.016 0.000 0.883 18 R CB 1.744 32.049 30.300 0.008 0.000 1.171 18 R HN 0.776 nan 8.270 nan 0.000 0.450 19 A N 4.559 127.384 122.820 0.008 0.000 2.409 19 A HA 0.302 4.622 4.320 0.000 0.000 0.262 19 A C 0.731 178.315 177.584 0.001 0.000 1.113 19 A CA -0.494 51.545 52.037 0.003 0.000 0.790 19 A CB -0.241 18.763 19.000 0.007 0.000 1.046 19 A HN 0.873 nan 8.150 nan 0.000 0.496 20 I N 0.073 120.641 120.570 -0.003 0.000 4.240 20 I HA 0.483 4.653 4.170 0.000 0.000 0.331 20 I C 0.711 176.833 176.117 0.008 0.000 1.381 20 I CA 0.188 61.488 61.300 -0.000 0.000 1.136 20 I CB 0.290 38.283 38.000 -0.011 0.000 1.137 20 I HN 0.541 nan 8.210 nan 0.000 0.411 21 G N 0.939 109.743 108.800 0.007 0.000 3.252 21 G HA2 0.771 4.731 3.960 0.000 0.000 0.181 21 G HA3 0.771 4.731 3.960 0.000 0.000 0.181 21 G C -0.606 174.300 174.900 0.010 0.000 1.187 21 G CA -0.306 44.802 45.100 0.014 0.000 0.886 21 G HN 0.293 nan 8.290 nan 0.000 0.615 22 A N -0.785 122.040 122.820 0.008 0.000 2.406 22 A HA 0.563 4.883 4.320 0.000 0.000 0.243 22 A C 0.529 178.114 177.584 0.002 0.000 1.082 22 A CA 0.340 52.380 52.037 0.003 0.000 0.786 22 A CB -0.145 18.855 19.000 0.001 0.000 1.029 22 A HN 0.522 nan 8.150 nan 0.000 0.495 23 T N 0.588 115.143 114.554 0.002 0.000 2.889 23 T HA 0.625 4.975 4.350 0.000 0.000 0.291 23 T C 0.714 175.415 174.700 0.003 0.000 0.995 23 T CA 0.901 63.003 62.100 0.003 0.000 1.092 23 T CB 1.059 69.930 68.868 0.004 0.000 0.954 23 T HN 1.931 nan 8.240 nan 0.000 0.506 24 G N 1.778 110.581 108.800 0.004 0.000 2.250 24 G HA2 0.281 4.241 3.960 0.000 0.000 0.252 24 G HA3 0.281 4.241 3.960 0.000 0.000 0.252 24 G C -0.697 174.204 174.900 0.002 0.000 1.325 24 G CA -0.173 44.930 45.100 0.004 0.000 1.091 24 G HN 1.190 nan 8.290 nan 0.000 0.476 25 S N -0.624 115.076 115.700 0.001 0.000 2.542 25 S HA 0.952 5.422 4.470 0.000 0.000 0.293 25 S C -0.290 174.304 174.600 -0.011 0.000 1.089 25 S CA 0.704 58.902 58.200 -0.003 0.000 0.961 25 S CB 1.804 65.006 63.200 0.003 0.000 1.062 25 S HN 2.439 nan 8.310 nan 0.000 0.483 26 A N 2.291 125.095 122.820 -0.026 0.000 2.371 26 A HA 0.827 5.147 4.320 0.000 0.000 0.311 26 A C -1.147 176.390 177.584 -0.078 0.000 1.068 26 A CA -0.738 51.273 52.037 -0.043 0.000 0.744 26 A CB 1.632 20.605 19.000 -0.045 0.000 1.239 26 A HN 1.181 nan 8.150 nan 0.000 0.435 27 V N 1.243 121.088 119.914 -0.116 0.000 2.686 27 V HA 0.912 5.032 4.120 0.000 0.000 0.306 27 V C 0.491 176.301 176.094 -0.472 0.000 1.065 27 V CA 0.400 62.562 62.300 -0.230 0.000 0.894 27 V CB 1.442 33.174 31.823 -0.152 0.000 1.004 27 V HN 1.835 nan 8.190 nan 0.000 0.424 28 G N 3.084 111.467 108.800 -0.695 0.000 2.335 28 G HA2 0.399 4.360 3.960 0.000 0.000 0.291 28 G HA3 0.399 4.360 3.960 0.000 0.000 0.291 28 G C -1.529 173.021 174.900 -0.584 0.000 1.261 28 G CA -0.614 43.903 45.100 -0.972 0.000 0.871 28 G HN 0.701 nan 8.290 nan 0.000 0.491 29 E N -0.120 119.922 120.200 -0.264 0.000 2.229 29 E HA 0.480 4.830 4.350 0.000 0.000 0.283 29 E C -0.254 176.313 176.600 -0.056 0.000 1.030 29 E CA -0.470 55.904 56.400 -0.043 0.000 0.836 29 E CB 1.201 30.963 29.700 0.103 0.000 1.068 29 E HN 0.299 nan 8.360 nan 0.000 0.401 30 V N 6.108 125.994 119.914 -0.047 0.000 2.432 30 V HA 0.220 4.340 4.120 0.000 0.000 0.271 30 V C 0.316 176.382 176.094 -0.047 0.000 1.046 30 V CA -0.319 61.945 62.300 -0.061 0.000 0.945 30 V CB 0.558 32.343 31.823 -0.063 0.000 0.992 30 V HN 0.545 nan 8.190 nan 0.000 0.471 31 V N 2.886 122.740 119.914 -0.100 0.000 3.126 31 V HA 0.847 4.968 4.120 0.000 0.000 0.314 31 V C -0.826 175.199 176.094 -0.115 0.000 1.138 31 V CA -1.081 61.111 62.300 -0.180 0.000 1.034 31 V CB 2.117 33.681 31.823 -0.432 0.000 1.075 31 V HN 0.721 nan 8.190 nan 0.000 0.442 32 F N 0.518 120.363 119.950 -0.174 0.000 2.540 32 F HA 0.755 5.282 4.527 0.000 0.000 0.317 32 F C -0.835 174.954 175.800 -0.018 0.000 1.104 32 F CA -1.011 56.924 58.000 -0.108 0.000 0.913 32 F CB 1.702 40.645 39.000 -0.095 0.000 1.170 32 F HN 0.645 nan 8.300 nan 0.000 0.450 33 N N 2.169 120.981 118.700 0.185 0.000 2.399 33 N HA 0.177 4.917 4.740 0.000 0.000 0.280 33 N C 0.213 175.872 175.510 0.249 0.000 1.008 33 N CA -0.071 53.099 53.050 0.199 0.000 0.894 33 N CB 2.153 40.700 38.487 0.100 0.000 1.273 33 N HN 0.936 nan 8.380 nan 0.000 0.486 34 T N -0.710 114.017 114.554 0.289 0.000 3.219 34 T HA 0.130 4.480 4.350 0.000 0.000 0.249 34 T C 0.497 175.308 174.700 0.185 0.000 1.099 34 T CA -0.162 62.085 62.100 0.245 0.000 0.988 34 T CB -0.247 68.781 68.868 0.267 0.000 0.999 34 T HN 0.216 nan 8.240 nan 0.000 0.550 35 S N 1.666 117.466 115.700 0.167 0.000 2.498 35 S HA 0.294 4.764 4.470 0.000 0.000 0.281 35 S C 1.122 175.790 174.600 0.114 0.000 1.265 35 S CA -0.374 57.902 58.200 0.127 0.000 1.071 35 S CB 0.373 63.642 63.200 0.117 0.000 0.894 35 S HN 0.448 nan 8.310 nan 0.000 0.491 36 M N 2.348 121.971 119.600 0.038 0.000 2.447 36 M HA 0.001 4.481 4.480 0.000 0.000 0.264 36 M C 0.870 177.130 176.300 -0.067 0.000 1.095 36 M CA 0.577 55.821 55.300 -0.093 0.000 1.125 36 M CB -0.050 32.363 32.600 -0.312 0.000 1.389 36 M HN 0.693 nan 8.290 nan 0.000 0.459 37 T N -3.846 110.709 114.554 0.001 0.000 2.883 37 T HA 0.683 5.034 4.350 0.000 0.000 0.296 37 T C 0.539 175.241 174.700 0.003 0.000 1.117 37 T CA -0.157 61.952 62.100 0.015 0.000 1.006 37 T CB 2.018 70.859 68.868 -0.044 0.000 1.191 37 T HN 0.287 nan 8.240 nan 0.000 0.508 38 G N 0.519 109.252 108.800 -0.111 0.000 2.134 38 G HA2 -0.298 3.662 3.960 0.000 0.000 0.209 38 G HA3 -0.298 3.662 3.960 0.000 0.000 0.209 38 G C 0.479 175.306 174.900 -0.121 0.000 0.993 38 G CA 0.644 45.649 45.100 -0.159 0.000 0.669 38 G HN 1.313 nan 8.290 nan 0.000 0.519 39 Y N -0.967 119.314 120.300 -0.031 0.000 2.151 39 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 39 Y C 2.517 178.378 175.900 -0.064 0.000 1.166 39 Y CA 2.125 60.200 58.100 -0.041 0.000 1.163 39 Y CB -0.710 37.728 38.460 -0.036 0.000 0.974 39 Y HN 0.434 nan 8.280 nan 0.000 0.511 40 Q N 0.630 120.266 119.800 -0.273 0.000 2.050 40 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 40 Q C 1.916 177.862 176.000 -0.090 0.000 0.980 40 Q CA 2.042 57.736 55.803 -0.181 0.000 0.840 40 Q CB -0.071 28.434 28.738 -0.389 0.000 0.898 40 Q HN 0.651 nan 8.270 nan 0.000 0.424 41 E N 0.347 120.473 120.200 -0.123 0.000 2.160 41 E HA -0.170 4.180 4.350 0.000 0.000 0.195 41 E C 1.770 178.402 176.600 0.054 0.000 0.991 41 E CA 1.192 57.568 56.400 -0.040 0.000 0.810 41 E CB -0.036 29.626 29.700 -0.064 0.000 0.742 41 E HN 0.417 nan 8.360 nan 0.000 0.466 42 I N 0.034 120.644 120.570 0.065 0.000 2.233 42 I HA -0.231 3.939 4.170 0.000 0.000 0.243 42 I C 2.019 178.238 176.117 0.170 0.000 1.093 42 I CA 0.740 62.132 61.300 0.154 0.000 1.380 42 I CB -0.036 38.006 38.000 0.070 0.000 1.067 42 I HN 0.117 nan 8.210 nan 0.000 0.413 43 L N 0.235 121.508 121.223 0.083 0.000 2.042 43 L HA -0.215 4.125 4.340 0.000 0.000 0.210 43 L C 2.257 179.223 176.870 0.160 0.000 1.076 43 L CA 1.981 56.873 54.840 0.087 0.000 0.749 43 L CB -0.891 41.220 42.059 0.086 0.000 0.893 43 L HN 0.421 nan 8.230 nan 0.000 0.432 44 T N -4.090 110.554 114.554 0.150 0.000 3.272 44 T HA 0.002 4.352 4.350 0.000 0.000 0.250 44 T C 0.244 175.107 174.700 0.273 0.000 1.082 44 T CA -0.344 61.860 62.100 0.173 0.000 0.968 44 T CB -0.412 68.527 68.868 0.119 0.000 1.015 44 T HN 0.052 nan 8.240 nan 0.000 0.563 45 D N 2.002 122.586 120.400 0.307 0.000 2.317 45 D HA 0.290 4.930 4.640 0.000 0.000 0.234 45 D C -1.646 174.793 176.300 0.231 0.000 1.112 45 D CA -2.789 51.357 54.000 0.244 0.000 0.840 45 D CB 1.946 42.862 40.800 0.193 0.000 1.078 45 D HN -0.069 nan 8.370 nan 0.000 0.486 46 P HA -0.134 nan 4.420 nan 0.000 0.217 46 P C 1.197 178.377 177.300 -0.200 0.000 1.148 46 P CA 0.878 63.745 63.100 -0.387 0.000 0.828 46 P CB 0.213 31.662 31.700 -0.417 0.000 0.783 47 S N -1.883 113.718 115.700 -0.165 0.000 2.465 47 S HA -0.167 4.303 4.470 0.000 0.000 0.241 47 S C 1.226 175.661 174.600 -0.275 0.000 1.000 47 S CA 1.056 59.122 58.200 -0.222 0.000 0.964 47 S CB -1.008 62.029 63.200 -0.272 0.000 0.763 47 S HN 0.234 nan 8.310 nan 0.000 0.512 48 Y N 1.355 121.701 120.300 0.076 0.000 2.490 48 Y HA 0.328 4.878 4.550 0.000 0.000 0.281 48 Y C 1.371 177.329 175.900 0.097 0.000 1.174 48 Y CA -0.851 57.299 58.100 0.084 0.000 1.295 48 Y CB -0.454 38.053 38.460 0.077 0.000 1.062 48 Y HN 0.055 nan 8.280 nan 0.000 0.522 49 S N 1.428 117.246 115.700 0.197 0.000 2.563 49 S HA 0.015 4.485 4.470 0.000 0.000 0.294 49 S C 0.898 175.603 174.600 0.176 0.000 1.279 49 S CA 0.093 58.409 58.200 0.194 0.000 1.069 49 S CB -0.065 63.209 63.200 0.123 0.000 0.828 49 S HN 0.666 nan 8.310 nan 0.000 0.497 50 R N 1.146 121.743 120.500 0.162 0.000 3.919 50 R HA -0.143 4.197 4.340 0.000 0.000 0.412 50 R C -0.542 175.805 176.300 0.077 0.000 1.102 50 R CA 0.951 57.134 56.100 0.140 0.000 1.082 50 R CB -2.150 28.286 30.300 0.226 0.000 1.671 50 R HN 0.752 nan 8.270 nan 0.000 0.540 51 Q N 0.832 120.690 119.800 0.096 0.000 2.353 51 Q HA 0.550 4.890 4.340 0.000 0.000 0.268 51 Q C -0.408 175.582 176.000 -0.016 0.000 1.045 51 Q CA -0.832 55.005 55.803 0.056 0.000 0.811 51 Q CB 2.254 31.095 28.738 0.172 0.000 1.305 51 Q HN 0.127 nan 8.270 nan 0.000 0.447 52 I N 2.675 123.198 120.570 -0.079 0.000 2.301 52 I HA 0.134 4.305 4.170 0.000 0.000 0.292 52 I C -0.396 175.642 176.117 -0.133 0.000 1.046 52 I CA -0.574 60.663 61.300 -0.106 0.000 1.282 52 I CB 0.943 38.870 38.000 -0.121 0.000 1.409 52 I HN 0.267 nan 8.210 nan 0.000 0.484 53 V N 6.013 125.826 119.914 -0.169 0.000 2.461 53 V HA 0.218 4.338 4.120 0.000 0.000 0.275 53 V C 0.427 176.417 176.094 -0.172 0.000 1.047 53 V CA -0.262 61.899 62.300 -0.232 0.000 0.955 53 V CB 1.156 32.744 31.823 -0.392 0.000 0.988 53 V HN 0.674 nan 8.190 nan 0.000 0.471 54 T N 6.874 121.343 114.554 -0.142 0.000 2.795 54 T HA 0.609 4.959 4.350 0.000 0.000 0.282 54 T C -0.289 174.377 174.700 -0.055 0.000 0.980 54 T CA -0.344 61.691 62.100 -0.109 0.000 1.012 54 T CB 0.976 69.783 68.868 -0.102 0.000 0.936 54 T HN 0.346 nan 8.240 nan 0.000 0.457 55 L N 2.977 124.164 121.223 -0.060 0.000 2.307 55 L HA 0.345 4.685 4.340 0.000 0.000 0.284 55 L C 1.974 178.837 176.870 -0.011 0.000 1.023 55 L CA -0.696 54.140 54.840 -0.007 0.000 0.810 55 L CB 1.776 43.830 42.059 -0.008 0.000 1.231 55 L HN 0.869 nan 8.230 nan 0.000 0.423 56 T N -0.404 114.181 114.554 0.051 0.000 2.857 56 T HA -0.151 4.199 4.350 0.000 0.000 0.266 56 T C 0.643 175.348 174.700 0.008 0.000 1.048 56 T CA 0.562 62.668 62.100 0.010 0.000 1.139 56 T CB -0.212 68.677 68.868 0.036 0.000 0.874 56 T HN 0.318 nan 8.240 nan 0.000 0.455 57 Y N 5.058 125.344 120.300 -0.023 0.000 2.569 57 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 57 Y C -1.582 174.271 175.900 -0.077 0.000 1.120 57 Y CA -3.060 55.023 58.100 -0.027 0.000 1.416 57 Y CB 0.989 39.461 38.460 0.020 0.000 1.210 57 Y HN 0.020 nan 8.280 nan 0.000 0.528 58 P HA -0.174 nan 4.420 nan 0.000 0.216 58 P C -0.337 176.538 177.300 -0.708 0.000 1.150 58 P CA 1.615 64.277 63.100 -0.730 0.000 0.837 58 P CB 0.200 31.457 31.700 -0.738 0.000 0.786 59 H N 0.206 118.893 119.070 -0.639 0.000 2.641 59 H HA 0.274 4.830 4.556 0.000 0.000 0.295 59 H C 0.065 175.342 175.328 -0.085 0.000 1.070 59 H CA -0.486 55.418 56.048 -0.240 0.000 1.257 59 H CB 0.680 30.386 29.762 -0.095 0.000 1.393 59 H HN 0.017 nan 8.280 nan 0.000 0.464 60 I N 1.785 122.317 120.570 -0.063 0.000 2.382 60 I HA 0.237 4.407 4.170 0.000 0.000 0.286 60 I C 1.197 177.050 176.117 -0.440 0.000 1.002 60 I CA -0.071 61.074 61.300 -0.258 0.000 1.135 60 I CB 1.242 39.086 38.000 -0.259 0.000 1.288 60 I HN 0.930 nan 8.210 nan 0.000 0.448 61 G N 5.280 113.646 108.800 -0.723 0.000 2.227 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.168 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.168 61 G C 0.769 175.642 174.900 -0.045 0.000 1.006 61 G CA -0.301 44.512 45.100 -0.479 0.000 0.684 61 G HN 0.469 nan 8.290 nan 0.000 0.489 62 N N 0.469 119.194 118.700 0.043 0.000 2.192 62 N HA -0.117 4.623 4.740 0.000 0.000 0.188 62 N C 2.285 177.861 175.510 0.110 0.000 1.013 62 N CA 2.102 55.203 53.050 0.085 0.000 0.863 62 N CB -0.195 38.360 38.487 0.113 0.000 0.990 62 N HN 1.167 nan 8.380 nan 0.000 0.430 63 V N -3.797 116.239 119.914 0.203 0.000 3.483 63 V HA 0.523 4.643 4.120 0.000 0.000 0.301 63 V C 1.100 177.240 176.094 0.077 0.000 1.389 63 V CA 0.202 62.566 62.300 0.107 0.000 1.101 63 V CB -0.386 31.454 31.823 0.027 0.000 0.971 63 V HN 0.308 nan 8.190 nan 0.000 0.434 64 G N 1.643 110.525 108.800 0.137 0.000 2.564 64 G HA2 -0.146 3.814 3.960 0.000 0.000 0.273 64 G HA3 -0.146 3.814 3.960 0.000 0.000 0.273 64 G C 0.140 175.046 174.900 0.010 0.000 1.242 64 G CA 0.929 46.069 45.100 0.066 0.000 0.951 64 G HN 1.862 nan 8.290 nan 0.000 0.564 65 T N -2.285 112.212 114.554 -0.095 0.000 2.841 65 T HA 0.731 5.081 4.350 0.000 0.000 0.296 65 T C -0.617 173.988 174.700 -0.158 0.000 1.166 65 T CA 0.156 62.114 62.100 -0.237 0.000 1.007 65 T CB 2.210 70.756 68.868 -0.537 0.000 1.253 65 T HN 2.351 nan 8.240 nan 0.000 0.511 66 N N -1.264 117.333 118.700 -0.171 0.000 2.598 66 N HA 0.357 5.097 4.740 0.000 0.000 0.263 66 N C -0.495 174.991 175.510 -0.041 0.000 1.254 66 N CA -0.807 52.194 53.050 -0.081 0.000 0.863 66 N CB 0.926 39.353 38.487 -0.101 0.000 1.586 66 N HN 0.372 nan 8.380 nan 0.000 0.491 67 D N 0.529 120.948 120.400 0.032 0.000 2.178 67 D HA -0.086 4.554 4.640 0.000 0.000 0.202 67 D C 1.802 178.128 176.300 0.042 0.000 0.974 67 D CA 1.668 55.711 54.000 0.071 0.000 0.841 67 D CB -0.503 40.357 40.800 0.101 0.000 0.953 67 D HN 0.708 nan 8.370 nan 0.000 0.478 68 A N 0.959 123.788 122.820 0.015 0.000 2.076 68 A HA -0.170 4.150 4.320 0.000 0.000 0.220 68 A C 1.278 178.790 177.584 -0.119 0.000 1.160 68 A CA 1.360 53.390 52.037 -0.012 0.000 0.653 68 A CB -0.139 18.853 19.000 -0.013 0.000 0.801 68 A HN 0.006 nan 8.150 nan 0.000 0.455 69 D N 0.084 120.395 120.400 -0.148 0.000 2.342 69 D HA 0.131 4.771 4.640 0.000 0.000 0.221 69 D C -0.172 176.065 176.300 -0.106 0.000 1.101 69 D CA 0.107 53.992 54.000 -0.192 0.000 0.837 69 D CB 0.132 40.761 40.800 -0.285 0.000 0.938 69 D HN 0.581 nan 8.370 nan 0.000 0.508 70 E N 0.776 120.964 120.200 -0.020 0.000 2.174 70 E HA 0.119 4.470 4.350 0.000 0.000 0.282 70 E C 0.575 177.218 176.600 0.071 0.000 0.992 70 E CA -0.250 56.179 56.400 0.049 0.000 0.803 70 E CB 1.382 31.150 29.700 0.114 0.000 1.090 70 E HN -0.146 nan 8.360 nan 0.000 0.396 71 E N 1.143 121.392 120.200 0.081 0.000 2.463 71 E HA 0.053 4.404 4.350 0.000 0.000 0.193 71 E C -0.235 176.437 176.600 0.120 0.000 1.041 71 E CA 0.088 56.541 56.400 0.088 0.000 0.879 71 E CB 0.390 30.138 29.700 0.081 0.000 0.997 71 E HN 0.486 nan 8.360 nan 0.000 0.478 72 S N -2.404 113.388 115.700 0.154 0.000 2.636 72 S HA 0.191 4.661 4.470 0.000 0.000 0.266 72 S C 0.840 175.543 174.600 0.171 0.000 1.147 72 S CA -0.069 58.244 58.200 0.189 0.000 0.815 72 S CB 0.853 64.229 63.200 0.293 0.000 1.119 72 S HN -0.105 nan 8.310 nan 0.000 0.470 73 S N 0.829 116.628 115.700 0.166 0.000 2.399 73 S HA 0.002 4.472 4.470 0.000 0.000 0.231 73 S C 0.821 175.487 174.600 0.110 0.000 1.022 73 S CA 1.286 59.563 58.200 0.129 0.000 0.983 73 S CB -0.896 62.366 63.200 0.104 0.000 0.803 73 S HN 0.951 nan 8.310 nan 0.000 0.480 74 Q N -0.569 119.251 119.800 0.033 0.000 2.683 74 Q HA 0.699 5.039 4.340 0.000 0.000 0.302 74 Q C -1.503 174.392 176.000 -0.176 0.000 1.042 74 Q CA -1.160 54.628 55.803 -0.024 0.000 0.773 74 Q CB 1.526 30.193 28.738 -0.119 0.000 1.508 74 Q HN -0.048 nan 8.270 nan 0.000 0.459 75 V N 2.196 122.009 119.914 -0.170 0.000 2.427 75 V HA 0.051 4.171 4.120 0.000 0.000 0.268 75 V C 0.478 176.466 176.094 -0.178 0.000 1.046 75 V CA -0.078 62.133 62.300 -0.148 0.000 0.970 75 V CB 0.356 32.058 31.823 -0.203 0.000 1.001 75 V HN 0.750 nan 8.190 nan 0.000 0.476 76 H N 3.114 122.247 119.070 0.106 0.000 2.520 76 H HA 0.276 4.832 4.556 0.000 0.000 0.279 76 H C 1.432 176.835 175.328 0.124 0.000 0.990 76 H CA 0.764 56.884 56.048 0.121 0.000 1.288 76 H CB 0.468 30.313 29.762 0.139 0.000 1.446 76 H HN 0.688 nan 8.280 nan 0.000 0.538 77 A N 1.539 124.498 122.820 0.232 0.000 2.565 77 A HA -0.080 4.240 4.320 0.000 0.000 0.237 77 A C 1.557 179.187 177.584 0.078 0.000 1.053 77 A CA 0.128 52.249 52.037 0.141 0.000 0.755 77 A CB 0.363 19.371 19.000 0.013 0.000 0.980 77 A HN 0.329 nan 8.150 nan 0.000 0.506 78 Q N 1.403 121.235 119.800 0.054 0.000 2.172 78 Q HA 0.237 4.577 4.340 0.000 0.000 0.200 78 Q C 0.722 176.713 176.000 -0.016 0.000 0.964 78 Q CA 1.687 57.501 55.803 0.018 0.000 0.855 78 Q CB 0.070 28.799 28.738 -0.015 0.000 0.918 78 Q HN 1.109 nan 8.270 nan 0.000 0.444 79 G N -0.980 107.798 108.800 -0.036 0.000 2.623 79 G HA2 0.492 4.452 3.960 0.000 0.000 0.290 79 G HA3 0.492 4.452 3.960 0.000 0.000 0.290 79 G C -2.382 172.475 174.900 -0.070 0.000 1.437 79 G CA -0.620 44.450 45.100 -0.050 0.000 0.798 79 G HN 0.107 nan 8.290 nan 0.000 0.488 80 L N 0.323 121.505 121.223 -0.068 0.000 2.408 80 L HA 0.852 5.192 4.340 0.000 0.000 0.268 80 L C -1.076 175.738 176.870 -0.093 0.000 0.986 80 L CA -0.816 53.973 54.840 -0.084 0.000 0.820 80 L CB 2.293 44.316 42.059 -0.061 0.000 1.303 80 L HN 0.452 nan 8.230 nan 0.000 0.411 81 V N 6.169 126.013 119.914 -0.117 0.000 2.531 81 V HA 0.642 4.762 4.120 0.000 0.000 0.301 81 V C -0.211 175.802 176.094 -0.135 0.000 1.034 81 V CA -0.378 61.841 62.300 -0.134 0.000 0.865 81 V CB 1.540 33.255 31.823 -0.179 0.000 0.995 81 V HN 0.791 nan 8.190 nan 0.000 0.424 82 I N 1.625 122.118 120.570 -0.129 0.000 3.191 82 I HA 0.727 4.897 4.170 0.000 0.000 0.313 82 I C 0.587 176.620 176.117 -0.141 0.000 1.193 82 I CA -1.029 60.189 61.300 -0.137 0.000 0.968 82 I CB 2.301 40.220 38.000 -0.134 0.000 1.262 82 I HN 0.413 nan 8.210 nan 0.000 0.456 83 R N 1.332 121.728 120.500 -0.173 0.000 2.090 83 R HA 0.255 4.595 4.340 0.000 0.000 0.219 83 R C -0.459 175.743 176.300 -0.164 0.000 1.100 83 R CA 1.494 57.488 56.100 -0.177 0.000 0.991 83 R CB -0.032 30.125 30.300 -0.238 0.000 0.893 83 R HN 0.891 nan 8.270 nan 0.000 0.443 84 D N -0.804 119.484 120.400 -0.188 0.000 2.990 84 D HA 0.237 4.877 4.640 0.000 0.000 0.227 84 D C -1.966 174.314 176.300 -0.034 0.000 1.249 84 D CA -0.638 53.299 54.000 -0.106 0.000 0.891 84 D CB 1.208 41.922 40.800 -0.143 0.000 1.647 84 D HN 0.032 nan 8.370 nan 0.000 0.530 85 L N 5.562 126.778 121.223 -0.012 0.000 2.262 85 L HA 0.590 4.930 4.340 0.000 0.000 0.288 85 L C -2.312 174.569 176.870 0.018 0.000 1.035 85 L CA -1.753 53.077 54.840 -0.017 0.000 0.820 85 L CB 0.835 42.875 42.059 -0.033 0.000 1.204 85 L HN 0.286 nan 8.230 nan 0.000 0.424 86 P HA 0.011 nan 4.420 nan 0.000 0.268 86 P C 0.751 178.041 177.300 -0.017 0.000 1.205 86 P CA -0.429 62.664 63.100 -0.012 0.000 0.771 86 P CB 0.848 32.517 31.700 -0.050 0.000 0.858 87 L N 2.180 123.391 121.223 -0.020 0.000 2.129 87 L HA -0.070 4.270 4.340 0.000 0.000 0.212 87 L C 1.418 178.284 176.870 -0.007 0.000 1.087 87 L CA 1.678 56.512 54.840 -0.011 0.000 0.757 87 L CB -1.243 40.808 42.059 -0.014 0.000 0.896 87 L HN 0.536 nan 8.230 nan 0.000 0.434 88 I N -5.274 115.289 120.570 -0.011 0.000 3.006 88 I HA 0.728 4.898 4.170 0.000 0.000 0.306 88 I C -0.646 175.472 176.117 0.003 0.000 1.250 88 I CA -1.186 60.114 61.300 -0.000 0.000 0.996 88 I CB 1.996 39.998 38.000 0.004 0.000 1.261 88 I HN -0.238 nan 8.210 nan 0.000 0.442 89 A N 2.466 125.295 122.820 0.016 0.000 2.310 89 A HA 0.726 5.046 4.320 0.000 0.000 0.299 89 A C -0.120 177.481 177.584 0.029 0.000 1.147 89 A CA -0.395 51.658 52.037 0.026 0.000 0.818 89 A CB 1.045 20.064 19.000 0.032 0.000 1.096 89 A HN 0.801 nan 8.150 nan 0.000 0.495 90 S N 2.647 118.368 115.700 0.036 0.000 2.389 90 S HA 0.466 4.936 4.470 0.000 0.000 0.201 90 S C -1.069 173.566 174.600 0.059 0.000 1.422 90 S CA -0.680 57.546 58.200 0.044 0.000 1.216 90 S CB -0.368 62.854 63.200 0.037 0.000 1.130 90 S HN 0.861 nan 8.310 nan 0.000 0.465 91 N N 2.993 121.726 118.700 0.056 0.000 2.516 91 N HA 0.132 4.873 4.740 0.000 0.000 0.268 91 N C 0.500 176.037 175.510 0.045 0.000 1.096 91 N CA -0.543 52.541 53.050 0.058 0.000 0.954 91 N CB 0.854 39.319 38.487 -0.037 0.000 1.676 91 N HN 0.410 nan 8.380 nan 0.000 0.490 92 F N 3.352 123.323 119.950 0.036 0.000 2.250 92 F HA 0.062 4.589 4.527 0.000 0.000 0.301 92 F C 1.591 177.420 175.800 0.048 0.000 1.077 92 F CA 0.949 58.974 58.000 0.041 0.000 1.348 92 F CB -0.159 38.867 39.000 0.044 0.000 1.040 92 F HN 0.396 nan 8.300 nan 0.000 0.509 93 R N 0.529 120.541 120.500 -0.814 0.000 2.297 93 R HA 0.023 4.363 4.340 0.000 0.000 0.197 93 R C 0.332 176.488 176.300 -0.241 0.000 0.943 93 R CA 0.265 56.023 56.100 -0.569 0.000 1.038 93 R CB -0.721 29.168 30.300 -0.685 0.000 0.957 93 R HN 0.298 nan 8.270 nan 0.000 0.484 94 N N 1.144 119.745 118.700 -0.165 0.000 2.492 94 N HA -0.054 4.686 4.740 0.000 0.000 0.260 94 N C 0.591 176.082 175.510 -0.032 0.000 1.215 94 N CA 0.630 53.631 53.050 -0.082 0.000 0.923 94 N CB 1.016 39.480 38.487 -0.038 0.000 1.092 94 N HN 0.059 nan 8.380 nan 0.000 0.448 95 T N -0.664 113.883 114.554 -0.011 0.000 3.016 95 T HA 0.282 4.632 4.350 0.000 0.000 0.271 95 T C -0.014 174.717 174.700 0.051 0.000 0.968 95 T CA -0.439 61.676 62.100 0.026 0.000 0.891 95 T CB -0.124 68.766 68.868 0.038 0.000 1.149 95 T HN 0.603 nan 8.240 nan 0.000 0.524 96 E N 2.036 122.266 120.200 0.049 0.000 2.451 96 E HA 0.184 4.534 4.350 0.000 0.000 0.295 96 E C -1.640 175.003 176.600 0.072 0.000 0.966 96 E CA -0.713 55.738 56.400 0.085 0.000 0.808 96 E CB 1.433 31.230 29.700 0.162 0.000 1.242 96 E HN 0.408 nan 8.360 nan 0.000 0.412 97 D N 3.872 124.315 120.400 0.072 0.000 2.400 97 D HA -0.074 4.566 4.640 0.000 0.000 0.238 97 D C 1.171 177.525 176.300 0.090 0.000 1.157 97 D CA -0.379 53.658 54.000 0.061 0.000 0.889 97 D CB 1.320 42.149 40.800 0.048 0.000 1.199 97 D HN 0.399 nan 8.370 nan 0.000 0.436 98 L N 2.523 123.780 121.223 0.057 0.000 2.013 98 L HA -0.232 4.109 4.340 0.000 0.000 0.212 98 L C 2.585 179.533 176.870 0.131 0.000 1.073 98 L CA 2.220 57.104 54.840 0.072 0.000 0.753 98 L CB -1.253 40.783 42.059 -0.038 0.000 0.890 98 L HN 0.674 nan 8.230 nan 0.000 0.432 99 S N -1.406 114.338 115.700 0.073 0.000 2.370 99 S HA -0.214 4.256 4.470 0.000 0.000 0.226 99 S C 2.080 176.740 174.600 0.100 0.000 1.033 99 S CA 1.766 60.008 58.200 0.070 0.000 1.011 99 S CB -0.406 62.817 63.200 0.038 0.000 0.852 99 S HN 0.678 nan 8.310 nan 0.000 0.457 100 S N -0.180 115.587 115.700 0.112 0.000 2.383 100 S HA -0.069 4.401 4.470 0.000 0.000 0.227 100 S C 1.514 176.213 174.600 0.164 0.000 1.026 100 S CA 1.202 59.469 58.200 0.111 0.000 0.981 100 S CB -0.608 62.651 63.200 0.098 0.000 0.818 100 S HN 0.729 nan 8.310 nan 0.000 0.472 101 Y N 2.315 122.659 120.300 0.073 0.000 2.181 101 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 101 Y C 1.832 177.826 175.900 0.158 0.000 1.146 101 Y CA 1.250 59.424 58.100 0.123 0.000 1.164 101 Y CB -0.389 38.123 38.460 0.086 0.000 0.982 101 Y HN 0.143 nan 8.280 nan 0.000 0.515 102 L N -0.219 121.132 121.223 0.213 0.000 2.056 102 L HA -0.211 4.129 4.340 0.000 0.000 0.207 102 L C 2.384 179.280 176.870 0.043 0.000 1.078 102 L CA 1.626 56.526 54.840 0.100 0.000 0.749 102 L CB -0.509 41.610 42.059 0.101 0.000 0.901 102 L HN 0.067 nan 8.230 nan 0.000 0.433 103 K N 0.178 120.603 120.400 0.043 0.000 2.026 103 K HA -0.208 4.112 4.320 0.000 0.000 0.208 103 K C 2.178 178.766 176.600 -0.020 0.000 1.048 103 K CA 1.545 57.840 56.287 0.013 0.000 0.929 103 K CB -0.260 32.251 32.500 0.017 0.000 0.713 103 K HN 0.202 nan 8.250 nan 0.000 0.439 104 R N 0.642 121.121 120.500 -0.035 0.000 2.139 104 R HA -0.184 4.156 4.340 0.000 0.000 0.243 104 R C 1.342 177.493 176.300 -0.248 0.000 1.145 104 R CA 1.708 57.736 56.100 -0.120 0.000 0.976 104 R CB -0.288 29.940 30.300 -0.120 0.000 0.866 104 R HN 0.379 nan 8.270 nan 0.000 0.449 105 H N 0.132 119.064 119.070 -0.230 0.000 2.529 105 H HA 0.091 4.647 4.556 0.000 0.000 0.277 105 H C -0.070 175.181 175.328 -0.127 0.000 1.004 105 H CA 0.128 56.044 56.048 -0.221 0.000 1.167 105 H CB 0.022 29.590 29.762 -0.325 0.000 1.445 105 H HN 0.402 nan 8.280 nan 0.000 0.554 106 N N 1.362 120.053 118.700 -0.016 0.000 2.714 106 N HA -0.168 4.572 4.740 0.000 0.000 0.253 106 N C -0.802 174.713 175.510 0.009 0.000 1.024 106 N CA 0.006 53.050 53.050 -0.010 0.000 0.726 106 N CB -0.810 37.663 38.487 -0.023 0.000 0.908 106 N HN 0.246 nan 8.380 nan 0.000 0.542 107 I N 1.444 122.025 120.570 0.019 0.000 2.359 107 I HA 0.270 4.440 4.170 0.000 0.000 0.294 107 I C 0.902 177.023 176.117 0.007 0.000 0.987 107 I CA -0.658 60.651 61.300 0.015 0.000 1.225 107 I CB 1.628 39.641 38.000 0.020 0.000 1.366 107 I HN -0.211 nan 8.210 nan 0.000 0.466 108 V N 5.628 125.541 119.914 -0.002 0.000 2.461 108 V HA 0.696 4.816 4.120 0.000 0.000 0.275 108 V C 0.497 176.581 176.094 -0.017 0.000 1.047 108 V CA -0.242 62.053 62.300 -0.008 0.000 0.955 108 V CB 1.008 32.824 31.823 -0.012 0.000 0.988 108 V HN 0.955 nan 8.190 nan 0.000 0.471 109 A N 5.625 128.435 122.820 -0.017 0.000 2.587 109 A HA 0.912 5.232 4.320 0.000 0.000 0.293 109 A C -1.237 176.330 177.584 -0.029 0.000 1.087 109 A CA -0.532 51.488 52.037 -0.029 0.000 0.692 109 A CB 1.800 20.788 19.000 -0.020 0.000 1.291 109 A HN 0.836 nan 8.150 nan 0.000 0.407 110 I N 0.290 120.834 120.570 -0.043 0.000 2.686 110 I HA 0.783 4.953 4.170 0.000 0.000 0.295 110 I C -0.236 175.851 176.117 -0.050 0.000 1.114 110 I CA -0.653 60.626 61.300 -0.037 0.000 1.038 110 I CB 1.986 39.964 38.000 -0.037 0.000 1.238 110 I HN 1.060 nan 8.210 nan 0.000 0.420 111 A N 3.795 126.593 122.820 -0.037 0.000 2.414 111 A HA 0.701 5.021 4.320 0.000 0.000 0.278 111 A C -0.531 177.032 177.584 -0.035 0.000 1.228 111 A CA -0.152 51.855 52.037 -0.049 0.000 0.857 111 A CB 0.814 19.787 19.000 -0.045 0.000 1.389 111 A HN 0.825 nan 8.150 nan 0.000 0.452 112 D N -1.664 118.708 120.400 -0.045 0.000 2.907 112 D HA -0.163 4.477 4.640 0.000 0.000 0.226 112 D C -0.179 176.116 176.300 -0.008 0.000 1.141 112 D CA 1.739 55.722 54.000 -0.028 0.000 0.779 112 D CB -2.002 38.793 40.800 -0.008 0.000 1.095 112 D HN 0.894 nan 8.370 nan 0.000 0.430 113 I N -3.611 116.946 120.570 -0.022 0.000 3.023 113 I HA 0.558 4.728 4.170 0.000 0.000 0.312 113 I C 0.154 176.270 176.117 -0.002 0.000 1.056 113 I CA -0.873 60.442 61.300 0.026 0.000 1.033 113 I CB 1.387 39.421 38.000 0.057 0.000 1.233 113 I HN -0.293 nan 8.210 nan 0.000 0.462 114 D N 2.305 122.751 120.400 0.076 0.000 2.551 114 D HA 0.088 4.728 4.640 0.000 0.000 0.223 114 D C 1.229 177.515 176.300 -0.024 0.000 1.144 114 D CA 0.310 54.331 54.000 0.036 0.000 1.025 114 D CB 0.339 41.193 40.800 0.089 0.000 1.085 114 D HN 0.795 nan 8.370 nan 0.000 0.506 115 T N 0.235 114.717 114.554 -0.121 0.000 2.897 115 T HA -0.218 4.132 4.350 0.000 0.000 0.271 115 T C 1.792 176.376 174.700 -0.192 0.000 1.084 115 T CA 0.761 62.745 62.100 -0.194 0.000 1.123 115 T CB 0.061 68.819 68.868 -0.184 0.000 0.865 115 T HN 0.336 nan 8.240 nan 0.000 0.496 116 R N 1.388 121.800 120.500 -0.146 0.000 2.119 116 R HA 0.116 4.456 4.340 0.000 0.000 0.222 116 R C 2.530 178.744 176.300 -0.142 0.000 1.088 116 R CA 0.999 57.002 56.100 -0.163 0.000 0.984 116 R CB -0.174 30.047 30.300 -0.131 0.000 0.884 116 R HN 0.472 nan 8.270 nan 0.000 0.447 117 K N 0.434 120.801 120.400 -0.056 0.000 2.057 117 K HA -0.141 4.180 4.320 0.000 0.000 0.206 117 K C 2.000 178.618 176.600 0.031 0.000 1.050 117 K CA 1.099 57.397 56.287 0.017 0.000 0.935 117 K CB -0.144 32.426 32.500 0.118 0.000 0.715 117 K HN 0.164 nan 8.250 nan 0.000 0.439 118 L N 1.820 123.035 121.223 -0.014 0.000 1.989 118 L HA -0.150 4.190 4.340 0.000 0.000 0.211 118 L C 1.998 178.753 176.870 -0.192 0.000 1.071 118 L CA 2.114 56.860 54.840 -0.157 0.000 0.749 118 L CB -1.185 40.577 42.059 -0.496 0.000 0.890 118 L HN 0.228 nan 8.230 nan 0.000 0.431 119 T N 0.184 114.550 114.554 -0.313 0.000 2.652 119 T HA -0.209 4.141 4.350 0.000 0.000 0.267 119 T C 1.940 176.323 174.700 -0.528 0.000 1.039 119 T CA 1.786 63.526 62.100 -0.600 0.000 1.153 119 T CB -0.217 68.190 68.868 -0.769 0.000 0.863 119 T HN 0.386 nan 8.240 nan 0.000 0.428 120 R N 0.437 120.737 120.500 -0.333 0.000 2.105 120 R HA -0.054 4.286 4.340 0.000 0.000 0.239 120 R C 2.453 178.661 176.300 -0.153 0.000 1.135 120 R CA 1.088 57.045 56.100 -0.239 0.000 0.967 120 R CB -0.757 29.452 30.300 -0.153 0.000 0.861 120 R HN 0.288 nan 8.270 nan 0.000 0.442 121 L N 1.269 122.437 121.223 -0.090 0.000 2.017 121 L HA -0.133 4.208 4.340 0.000 0.000 0.208 121 L C 2.067 178.934 176.870 -0.005 0.000 1.073 121 L CA 1.617 56.446 54.840 -0.018 0.000 0.745 121 L CB -0.374 41.714 42.059 0.049 0.000 0.894 121 L HN 0.096 nan 8.230 nan 0.000 0.432 122 L N -0.511 120.705 121.223 -0.011 0.000 2.017 122 L HA -0.199 4.141 4.340 0.000 0.000 0.208 122 L C 2.850 179.736 176.870 0.027 0.000 1.073 122 L CA 1.736 56.620 54.840 0.074 0.000 0.745 122 L CB -0.743 41.440 42.059 0.206 0.000 0.894 122 L HN 0.375 nan 8.230 nan 0.000 0.432 123 R N 0.232 120.635 120.500 -0.161 0.000 2.091 123 R HA -0.182 4.158 4.340 0.000 0.000 0.238 123 R C 2.093 178.353 176.300 -0.066 0.000 1.136 123 R CA 1.549 57.389 56.100 -0.433 0.000 0.959 123 R CB -0.060 29.946 30.300 -0.491 0.000 0.856 123 R HN 0.313 nan 8.270 nan 0.000 0.437 124 E N 0.554 120.733 120.200 -0.034 0.000 2.076 124 E HA -0.089 4.261 4.350 0.000 0.000 0.190 124 E C 1.559 178.200 176.600 0.067 0.000 0.979 124 E CA 1.208 57.624 56.400 0.027 0.000 0.807 124 E CB 0.122 29.820 29.700 -0.003 0.000 0.761 124 E HN 0.372 nan 8.360 nan 0.000 0.454 125 K N -0.511 119.928 120.400 0.066 0.000 2.353 125 K HA 0.224 4.544 4.320 0.000 0.000 0.195 125 K C 0.391 177.053 176.600 0.103 0.000 1.031 125 K CA 0.434 56.765 56.287 0.074 0.000 1.079 125 K CB 1.239 33.772 32.500 0.054 0.000 0.857 125 K HN 0.159 nan 8.250 nan 0.000 0.535 126 G N 1.262 110.153 108.800 0.151 0.000 2.707 126 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 126 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 126 G C -0.451 174.540 174.900 0.152 0.000 1.315 126 G CA -0.724 44.490 45.100 0.190 0.000 0.832 126 G HN 0.258 nan 8.290 nan 0.000 0.573 127 A N 0.499 123.412 122.820 0.154 0.000 2.561 127 A HA 0.510 4.830 4.320 0.000 0.000 0.234 127 A C 0.725 178.360 177.584 0.085 0.000 1.055 127 A CA 1.398 53.502 52.037 0.111 0.000 0.756 127 A CB 0.185 19.230 19.000 0.075 0.000 0.986 127 A HN 0.915 nan 8.150 nan 0.000 0.505 128 Q N 0.740 120.586 119.800 0.078 0.000 2.495 128 Q HA 0.345 4.685 4.340 0.000 0.000 0.287 128 Q C -1.119 174.923 176.000 0.069 0.000 1.078 128 Q CA -1.098 54.751 55.803 0.076 0.000 0.793 128 Q CB 1.842 30.622 28.738 0.071 0.000 1.459 128 Q HN 0.857 nan 8.270 nan 0.000 0.422 129 N N -0.349 118.405 118.700 0.089 0.000 2.466 129 N HA 0.698 5.438 4.740 0.000 0.000 0.294 129 N C -0.598 174.919 175.510 0.012 0.000 1.129 129 N CA -0.163 52.924 53.050 0.062 0.000 0.931 129 N CB 1.864 40.481 38.487 0.217 0.000 1.193 129 N HN 0.736 nan 8.380 nan 0.000 0.500 130 G N -1.150 107.608 108.800 -0.071 0.000 2.687 130 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 130 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 130 G C -1.722 173.125 174.900 -0.088 0.000 1.420 130 G CA -0.387 44.685 45.100 -0.046 0.000 0.796 130 G HN 0.658 nan 8.290 nan 0.000 0.485 131 C N 0.429 119.701 119.300 -0.047 0.000 2.551 131 C HA 0.763 5.223 4.460 0.000 0.000 0.332 131 C C -0.732 174.238 174.990 -0.033 0.000 1.139 131 C CA -0.760 58.229 59.018 -0.049 0.000 1.328 131 C CB -0.361 27.365 27.740 -0.022 0.000 1.903 131 C HN 0.607 nan 8.230 nan 0.000 0.459 132 I N 6.105 126.651 120.570 -0.041 0.000 2.377 132 I HA 0.501 4.671 4.170 0.000 0.000 0.293 132 I C -0.333 175.774 176.117 -0.017 0.000 0.987 132 I CA -0.426 60.856 61.300 -0.031 0.000 1.185 132 I CB 1.494 39.470 38.000 -0.040 0.000 1.341 132 I HN 0.527 nan 8.210 nan 0.000 0.455 133 I N 5.552 126.118 120.570 -0.006 0.000 2.439 133 I HA 0.449 4.620 4.170 0.000 0.000 0.283 133 I C -0.127 175.995 176.117 0.008 0.000 1.023 133 I CA -0.383 60.919 61.300 0.003 0.000 1.100 133 I CB 1.784 39.790 38.000 0.010 0.000 1.238 133 I HN 0.620 nan 8.210 nan 0.000 0.445 134 A N 5.148 127.972 122.820 0.006 0.000 2.258 134 A HA 0.942 5.262 4.320 0.000 0.000 0.316 134 A C 0.095 177.685 177.584 0.011 0.000 1.279 134 A CA -0.187 51.855 52.037 0.009 0.000 0.876 134 A CB 0.794 19.796 19.000 0.003 0.000 1.170 134 A HN 0.907 nan 8.150 nan 0.000 0.520 135 G N 1.153 109.962 108.800 0.015 0.000 2.315 135 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 135 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 135 G C -0.239 174.670 174.900 0.015 0.000 1.300 135 G CA -0.035 45.073 45.100 0.013 0.000 0.843 135 G HN 0.359 nan 8.290 nan 0.000 0.527 136 D N 0.050 120.457 120.400 0.012 0.000 2.327 136 D HA -0.109 4.531 4.640 0.000 0.000 0.205 136 D C 0.912 177.221 176.300 0.015 0.000 1.036 136 D CA 1.418 55.425 54.000 0.012 0.000 0.897 136 D CB -0.052 40.753 40.800 0.009 0.000 1.117 136 D HN 0.335 nan 8.370 nan 0.000 0.471 137 N N 1.087 119.796 118.700 0.014 0.000 2.817 137 N HA 0.248 4.988 4.740 0.000 0.000 0.234 137 N C -2.550 172.974 175.510 0.024 0.000 1.066 137 N CA -0.943 52.117 53.050 0.017 0.000 0.926 137 N CB 1.505 39.999 38.487 0.011 0.000 1.176 137 N HN 0.051 nan 8.380 nan 0.000 0.506 138 P HA 0.042 nan 4.420 nan 0.000 0.267 138 P C -0.700 176.625 177.300 0.042 0.000 1.205 138 P CA -0.093 63.029 63.100 0.037 0.000 0.765 138 P CB 0.725 32.451 31.700 0.045 0.000 0.828 139 D N 1.821 122.241 120.400 0.033 0.000 2.313 139 D HA 0.344 4.984 4.640 0.000 0.000 0.239 139 D C 1.143 177.464 176.300 0.035 0.000 1.142 139 D CA -0.359 53.660 54.000 0.032 0.000 0.847 139 D CB 1.083 41.897 40.800 0.024 0.000 1.082 139 D HN 0.278 nan 8.370 nan 0.000 0.480 140 A N 4.007 126.854 122.820 0.045 0.000 1.898 140 A HA -0.012 4.308 4.320 0.000 0.000 0.216 140 A C 2.091 179.691 177.584 0.028 0.000 1.181 140 A CA 1.642 53.704 52.037 0.042 0.000 0.620 140 A CB -0.719 18.319 19.000 0.063 0.000 0.819 140 A HN 0.641 nan 8.150 nan 0.000 0.442 141 A N -0.773 122.063 122.820 0.026 0.000 1.978 141 A HA -0.052 4.268 4.320 0.000 0.000 0.220 141 A C 2.094 179.692 177.584 0.023 0.000 1.170 141 A CA 1.764 53.814 52.037 0.022 0.000 0.636 141 A CB -0.507 18.505 19.000 0.019 0.000 0.810 141 A HN 0.509 nan 8.150 nan 0.000 0.448 142 L N -0.596 120.640 121.223 0.023 0.000 2.072 142 L HA 0.024 4.364 4.340 0.000 0.000 0.205 142 L C 2.757 179.641 176.870 0.024 0.000 1.079 142 L CA 1.944 56.798 54.840 0.023 0.000 0.752 142 L CB -0.793 41.278 42.059 0.021 0.000 0.906 142 L HN 0.343 nan 8.230 nan 0.000 0.436 143 A N -1.044 121.789 122.820 0.021 0.000 1.930 143 A HA -0.167 4.153 4.320 0.000 0.000 0.217 143 A C 2.198 179.795 177.584 0.022 0.000 1.175 143 A CA 1.647 53.695 52.037 0.017 0.000 0.627 143 A CB -0.872 18.134 19.000 0.011 0.000 0.815 143 A HN 0.408 nan 8.150 nan 0.000 0.443 144 L N 0.509 121.746 121.223 0.023 0.000 1.989 144 L HA -0.202 4.138 4.340 0.000 0.000 0.211 144 L C 2.426 179.317 176.870 0.036 0.000 1.071 144 L CA 2.803 57.659 54.840 0.027 0.000 0.749 144 L CB -0.677 41.396 42.059 0.023 0.000 0.890 144 L HN 0.643 nan 8.230 nan 0.000 0.431 145 E N -0.341 119.879 120.200 0.034 0.000 2.118 145 E HA -0.279 4.071 4.350 0.000 0.000 0.195 145 E C 2.006 178.637 176.600 0.052 0.000 0.992 145 E CA 1.542 57.966 56.400 0.040 0.000 0.804 145 E CB -0.094 29.626 29.700 0.033 0.000 0.741 145 E HN 0.601 nan 8.360 nan 0.000 0.458 146 K N 0.207 120.637 120.400 0.049 0.000 2.097 146 K HA -0.037 4.283 4.320 0.000 0.000 0.205 146 K C 2.251 178.903 176.600 0.086 0.000 1.050 146 K CA 0.957 57.283 56.287 0.064 0.000 0.938 146 K CB -0.109 32.418 32.500 0.046 0.000 0.718 146 K HN 0.142 nan 8.250 nan 0.000 0.442 147 A N 1.765 124.622 122.820 0.063 0.000 1.930 147 A HA -0.144 4.176 4.320 0.000 0.000 0.217 147 A C 2.054 179.717 177.584 0.132 0.000 1.175 147 A CA 1.194 53.277 52.037 0.076 0.000 0.627 147 A CB -0.316 18.707 19.000 0.039 0.000 0.815 147 A HN 0.187 nan 8.150 nan 0.000 0.443 148 R N -0.709 119.850 120.500 0.099 0.000 2.148 148 R HA 0.041 4.381 4.340 0.000 0.000 0.223 148 R C 2.158 178.519 176.300 0.102 0.000 1.088 148 R CA 0.964 57.120 56.100 0.092 0.000 0.985 148 R CB -0.272 30.064 30.300 0.061 0.000 0.880 148 R HN 0.488 nan 8.270 nan 0.000 0.451 149 A N 0.575 123.462 122.820 0.112 0.000 2.169 149 A HA -0.016 4.304 4.320 0.000 0.000 0.212 149 A C 0.468 178.135 177.584 0.138 0.000 1.153 149 A CA -0.192 51.905 52.037 0.100 0.000 0.756 149 A CB -0.228 18.822 19.000 0.083 0.000 0.813 149 A HN 0.217 nan 8.150 nan 0.000 0.471 150 F N 1.614 121.580 119.950 0.026 0.000 2.607 150 F HA 0.244 4.771 4.527 0.000 0.000 0.374 150 F C -1.193 174.626 175.800 0.031 0.000 1.104 150 F CA -2.144 55.874 58.000 0.030 0.000 1.296 150 F CB 0.758 39.778 39.000 0.032 0.000 1.085 150 F HN 0.006 nan 8.300 nan 0.000 0.584 151 P HA 0.133 nan 4.420 nan 0.000 0.219 151 P C 0.043 177.040 177.300 -0.505 0.000 1.150 151 P CA 1.414 64.199 63.100 -0.525 0.000 0.814 151 P CB -0.242 31.179 31.700 -0.465 0.000 0.787 152 G N -0.714 107.554 108.800 -0.886 0.000 2.788 152 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 152 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 152 G C 0.175 175.005 174.900 -0.118 0.000 1.147 152 G CA -0.534 44.413 45.100 -0.256 0.000 0.755 152 G HN 0.175 nan 8.290 nan 0.000 0.634 153 L N 0.748 122.056 121.223 0.141 0.000 2.291 153 L HA 0.054 4.394 4.340 0.000 0.000 0.214 153 L C 1.744 178.788 176.870 0.290 0.000 1.120 153 L CA 0.631 55.607 54.840 0.227 0.000 0.799 153 L CB -0.217 42.034 42.059 0.320 0.000 0.925 153 L HN 0.682 nan 8.230 nan 0.000 0.446 154 N N 0.432 119.276 118.700 0.240 0.000 2.434 154 N HA 0.068 4.808 4.740 0.000 0.000 0.268 154 N C 1.039 176.628 175.510 0.132 0.000 1.256 154 N CA 0.643 53.868 53.050 0.292 0.000 0.914 154 N CB 0.371 38.955 38.487 0.162 0.000 1.088 154 N HN 0.296 nan 8.380 nan 0.000 0.478 155 G N 3.350 112.197 108.800 0.078 0.000 2.159 155 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 155 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 155 G C 0.093 174.964 174.900 -0.048 0.000 0.977 155 G CA 0.115 45.198 45.100 -0.028 0.000 0.652 155 G HN 0.607 nan 8.290 nan 0.000 0.531 156 M N 1.679 121.266 119.600 -0.023 0.000 2.108 156 M HA 0.460 4.940 4.480 0.000 0.000 0.354 156 M C -0.579 175.695 176.300 -0.043 0.000 1.229 156 M CA -0.704 54.584 55.300 -0.020 0.000 1.081 156 M CB 0.797 33.405 32.600 0.014 0.000 1.606 156 M HN 0.104 nan 8.290 nan 0.000 0.467 157 D N 4.959 125.341 120.400 -0.030 0.000 2.316 157 D HA 0.218 4.858 4.640 0.000 0.000 0.245 157 D C 0.040 176.357 176.300 0.028 0.000 1.171 157 D CA 0.012 53.999 54.000 -0.022 0.000 0.856 157 D CB 0.815 41.624 40.800 0.015 0.000 1.090 157 D HN 0.769 nan 8.370 nan 0.000 0.476 158 L N 3.245 124.483 121.223 0.024 0.000 2.642 158 L HA 0.240 4.580 4.340 0.000 0.000 0.233 158 L C 2.302 179.218 176.870 0.077 0.000 1.077 158 L CA 0.149 55.023 54.840 0.057 0.000 0.879 158 L CB -0.006 42.093 42.059 0.066 0.000 1.151 158 L HN 0.464 nan 8.230 nan 0.000 0.495 159 A N 1.792 124.667 122.820 0.091 0.000 1.948 159 A HA -0.258 4.062 4.320 0.000 0.000 0.220 159 A C 2.285 179.992 177.584 0.205 0.000 1.177 159 A CA 2.227 54.372 52.037 0.179 0.000 0.636 159 A CB -0.434 18.723 19.000 0.262 0.000 0.815 159 A HN 0.524 nan 8.150 nan 0.000 0.449 160 K N -0.629 119.887 120.400 0.193 0.000 2.283 160 K HA -0.107 4.213 4.320 0.000 0.000 0.202 160 K C 1.153 177.798 176.600 0.075 0.000 1.048 160 K CA 1.462 57.818 56.287 0.114 0.000 0.948 160 K CB -0.133 32.412 32.500 0.075 0.000 0.742 160 K HN 0.440 nan 8.250 nan 0.000 0.458 161 E N 1.116 121.367 120.200 0.084 0.000 2.299 161 E HA -0.061 4.289 4.350 0.000 0.000 0.193 161 E C 1.905 178.553 176.600 0.081 0.000 0.998 161 E CA 1.324 57.769 56.400 0.076 0.000 0.851 161 E CB 0.622 30.372 29.700 0.082 0.000 0.795 161 E HN 0.444 nan 8.360 nan 0.000 0.492 162 V N -1.853 118.106 119.914 0.076 0.000 3.477 162 V HA 0.183 4.303 4.120 0.000 0.000 0.297 162 V C 1.029 177.165 176.094 0.071 0.000 1.433 162 V CA -0.086 62.255 62.300 0.068 0.000 1.052 162 V CB 0.307 32.119 31.823 -0.017 0.000 0.895 162 V HN -0.028 nan 8.190 nan 0.000 0.438 163 T N 1.076 115.676 114.554 0.077 0.000 2.813 163 T HA 0.213 4.563 4.350 0.000 0.000 0.297 163 T C 0.429 175.168 174.700 0.066 0.000 1.036 163 T CA 0.834 62.975 62.100 0.069 0.000 1.044 163 T CB 1.015 69.928 68.868 0.076 0.000 0.993 163 T HN 0.570 nan 8.240 nan 0.000 0.535 164 T N 1.949 116.549 114.554 0.078 0.000 2.901 164 T HA 0.443 4.793 4.350 0.000 0.000 0.301 164 T C 1.349 176.084 174.700 0.059 0.000 1.012 164 T CA -0.003 62.154 62.100 0.094 0.000 1.135 164 T CB -0.001 68.999 68.868 0.221 0.000 0.936 164 T HN 0.774 nan 8.240 nan 0.000 0.539 165 A N 4.984 127.826 122.820 0.038 0.000 1.834 165 A HA 0.008 4.328 4.320 0.000 0.000 0.216 165 A C 1.006 178.609 177.584 0.033 0.000 1.203 165 A CA 1.250 53.302 52.037 0.025 0.000 0.621 165 A CB -0.361 18.646 19.000 0.013 0.000 0.841 165 A HN 0.866 nan 8.150 nan 0.000 0.446 166 E N -1.068 119.159 120.200 0.045 0.000 2.227 166 E HA 0.565 4.915 4.350 0.000 0.000 0.268 166 E C -0.336 176.352 176.600 0.147 0.000 0.990 166 E CA -0.435 56.004 56.400 0.066 0.000 0.856 166 E CB 1.547 31.277 29.700 0.051 0.000 1.159 166 E HN 0.495 nan 8.360 nan 0.000 0.401 167 A N 1.649 124.548 122.820 0.132 0.000 2.304 167 A HA 0.508 4.828 4.320 0.000 0.000 0.271 167 A C -0.987 176.775 177.584 0.296 0.000 1.091 167 A CA -0.047 52.087 52.037 0.162 0.000 0.812 167 A CB 0.101 19.122 19.000 0.036 0.000 1.056 167 A HN 0.595 nan 8.150 nan 0.000 0.489 168 Y N -1.773 118.548 120.300 0.035 0.000 2.764 168 Y HA 0.752 5.302 4.550 0.000 0.000 0.331 168 Y C -0.348 175.612 175.900 0.100 0.000 1.280 168 Y CA -1.110 57.030 58.100 0.066 0.000 1.065 168 Y CB 0.505 39.014 38.460 0.083 0.000 1.319 168 Y HN 0.555 nan 8.280 nan 0.000 0.453 169 S N 1.035 116.849 115.700 0.191 0.000 2.549 169 S HA 0.576 5.046 4.470 0.000 0.000 0.297 169 S C -2.000 172.741 174.600 0.234 0.000 1.115 169 S CA -0.479 57.794 58.200 0.122 0.000 1.059 169 S CB 0.734 63.992 63.200 0.098 0.000 1.046 169 S HN 0.713 nan 8.310 nan 0.000 0.506 170 W N 3.869 125.165 121.300 -0.008 0.000 2.756 170 W HA 0.343 5.003 4.660 0.000 0.000 0.333 170 W C -0.363 176.172 176.519 0.027 0.000 1.025 170 W CA -0.647 56.716 57.345 0.030 0.000 1.246 170 W CB 1.449 30.914 29.460 0.008 0.000 1.358 170 W HN 0.773 nan 8.180 nan 0.000 0.444 171 T N 0.480 114.970 114.554 -0.106 0.000 3.231 171 T HA 0.147 4.497 4.350 0.000 0.000 0.292 171 T C -0.044 174.579 174.700 -0.128 0.000 1.001 171 T CA -0.104 61.973 62.100 -0.039 0.000 0.920 171 T CB 0.541 69.380 68.868 -0.049 0.000 1.140 171 T HN 0.467 nan 8.240 nan 0.000 0.525 172 Q N 0.705 120.286 119.800 -0.366 0.000 2.230 172 Q HA 0.622 4.962 4.340 0.000 0.000 0.253 172 Q C 0.192 176.307 176.000 0.192 0.000 0.919 172 Q CA -0.615 55.080 55.803 -0.180 0.000 0.908 172 Q CB 1.314 29.792 28.738 -0.432 0.000 1.245 172 Q HN 0.509 nan 8.270 nan 0.000 0.437 173 G N 1.434 110.306 108.800 0.120 0.000 2.557 173 G HA2 0.310 4.270 3.960 0.000 0.000 0.302 173 G HA3 0.310 4.270 3.960 0.000 0.000 0.302 173 G C -0.699 174.300 174.900 0.165 0.000 1.311 173 G CA -0.553 44.630 45.100 0.138 0.000 1.030 173 G HN 0.612 nan 8.290 nan 0.000 0.509 174 S N -0.901 114.876 115.700 0.128 0.000 2.585 174 S HA 0.202 4.672 4.470 0.000 0.000 0.273 174 S C -0.361 174.367 174.600 0.214 0.000 1.339 174 S CA -0.414 57.882 58.200 0.161 0.000 1.028 174 S CB 0.592 63.851 63.200 0.099 0.000 0.906 174 S HN 0.471 nan 8.310 nan 0.000 0.528 175 W N 2.794 124.120 121.300 0.044 0.000 2.126 175 W HA 0.408 5.068 4.660 0.000 0.000 0.346 175 W C 0.198 176.742 176.519 0.041 0.000 1.279 175 W CA -0.163 57.208 57.345 0.043 0.000 1.259 175 W CB 0.455 29.943 29.460 0.047 0.000 1.133 175 W HN 0.610 nan 8.180 nan 0.000 0.592 176 T N 3.624 117.667 114.554 -0.852 0.000 2.909 176 T HA 0.224 4.574 4.350 0.000 0.000 0.299 176 T C 0.078 173.744 174.700 -1.724 0.000 1.073 176 T CA -0.799 60.715 62.100 -0.976 0.000 0.999 176 T CB 1.563 70.177 68.868 -0.423 0.000 1.098 176 T HN 0.680 nan 8.240 nan 0.000 0.477 177 L N 2.753 123.235 121.223 -1.236 0.000 1.990 177 L HA -0.020 4.320 4.340 0.000 0.000 0.213 177 L C 2.509 179.173 176.870 -0.343 0.000 1.072 177 L CA 2.710 57.168 54.840 -0.636 0.000 0.755 177 L CB -1.324 40.663 42.059 -0.120 0.000 0.889 177 L HN 0.988 nan 8.230 nan 0.000 0.432 178 T N -1.051 113.331 114.554 -0.287 0.000 2.674 178 T HA -0.062 4.288 4.350 0.000 0.000 0.265 178 T C 1.675 176.268 174.700 -0.178 0.000 1.039 178 T CA 1.252 63.249 62.100 -0.172 0.000 1.150 178 T CB -1.171 67.611 68.868 -0.144 0.000 0.864 178 T HN 0.540 nan 8.240 nan 0.000 0.427 179 G N 0.583 109.232 108.800 -0.252 0.000 2.439 179 G HA2 0.431 4.391 3.960 0.000 0.000 0.212 179 G HA3 0.431 4.391 3.960 0.000 0.000 0.212 179 G C 0.819 175.593 174.900 -0.210 0.000 1.199 179 G CA 0.585 45.568 45.100 -0.195 0.000 0.807 179 G HN 0.958 nan 8.290 nan 0.000 0.537 180 G N -0.814 107.738 108.800 -0.414 0.000 2.428 180 G HA2 -0.115 3.845 3.960 0.000 0.000 0.202 180 G HA3 -0.115 3.845 3.960 0.000 0.000 0.202 180 G C -0.492 174.311 174.900 -0.162 0.000 1.247 180 G CA -0.446 44.441 45.100 -0.355 0.000 1.020 180 G HN 0.610 nan 8.290 nan 0.000 0.529 181 L N 3.134 124.435 121.223 0.129 0.000 2.433 181 L HA 0.319 4.659 4.340 0.000 0.000 0.275 181 L C -0.874 176.029 176.870 0.055 0.000 1.128 181 L CA -1.291 53.646 54.840 0.162 0.000 0.875 181 L CB 0.484 42.666 42.059 0.205 0.000 1.171 181 L HN 0.525 nan 8.230 nan 0.000 0.463 182 P HA 0.011 nan 4.420 nan 0.000 0.272 182 P C -0.871 176.419 177.300 -0.017 0.000 1.254 182 P CA -0.454 62.644 63.100 -0.004 0.000 0.795 182 P CB 0.614 32.313 31.700 -0.002 0.000 1.022 183 Q N -0.700 119.080 119.800 -0.034 0.000 2.230 183 Q HA 0.502 4.842 4.340 0.000 0.000 0.248 183 Q C -0.212 175.744 176.000 -0.074 0.000 0.915 183 Q CA -0.797 54.975 55.803 -0.052 0.000 0.900 183 Q CB 1.178 29.890 28.738 -0.044 0.000 1.229 183 Q HN 0.589 nan 8.270 nan 0.000 0.439 184 A N 3.173 125.926 122.820 -0.110 0.000 2.531 184 A HA 0.035 4.355 4.320 0.000 0.000 0.236 184 A C -0.255 177.275 177.584 -0.090 0.000 1.062 184 A CA 0.395 52.347 52.037 -0.141 0.000 0.760 184 A CB 0.211 19.097 19.000 -0.190 0.000 0.995 184 A HN 0.671 nan 8.150 nan 0.000 0.501 185 K N 1.051 121.403 120.400 -0.080 0.000 2.174 185 K HA 0.230 4.550 4.320 0.000 0.000 0.275 185 K C -0.441 176.130 176.600 -0.049 0.000 1.015 185 K CA -0.480 55.776 56.287 -0.052 0.000 0.933 185 K CB 0.671 33.151 32.500 -0.033 0.000 1.025 185 K HN 0.544 nan 8.250 nan 0.000 0.463 186 K N 2.735 123.109 120.400 -0.044 0.000 2.379 186 K HA -0.019 4.301 4.320 0.000 0.000 0.284 186 K C 0.766 177.342 176.600 -0.040 0.000 1.044 186 K CA 0.381 56.643 56.287 -0.041 0.000 0.974 186 K CB 0.503 32.980 32.500 -0.038 0.000 0.962 186 K HN 0.512 nan 8.250 nan 0.000 0.474 187 E N 1.778 121.955 120.200 -0.039 0.000 2.164 187 E HA -0.327 4.023 4.350 0.000 0.000 0.206 187 E C 0.847 177.417 176.600 -0.051 0.000 1.032 187 E CA 2.249 58.623 56.400 -0.043 0.000 0.832 187 E CB -0.034 29.635 29.700 -0.051 0.000 0.742 187 E HN 0.749 nan 8.360 nan 0.000 0.460 188 D N 0.202 120.572 120.400 -0.049 0.000 2.350 188 D HA -0.133 4.507 4.640 0.000 0.000 0.216 188 D C 1.291 177.555 176.300 -0.060 0.000 0.968 188 D CA 0.771 54.739 54.000 -0.052 0.000 0.894 188 D CB -0.153 40.621 40.800 -0.044 0.000 0.909 188 D HN 0.259 nan 8.370 nan 0.000 0.520 189 E N -0.390 119.775 120.200 -0.058 0.000 2.371 189 E HA 0.114 4.464 4.350 0.000 0.000 0.194 189 E C 0.052 176.600 176.600 -0.087 0.000 1.012 189 E CA 0.136 56.498 56.400 -0.064 0.000 0.860 189 E CB 0.226 29.895 29.700 -0.051 0.000 0.811 189 E HN 0.389 nan 8.360 nan 0.000 0.502 190 L N 1.992 123.163 121.223 -0.086 0.000 2.276 190 L HA 0.230 4.570 4.340 0.000 0.000 0.286 190 L C -1.706 175.055 176.870 -0.182 0.000 1.024 190 L CA -1.795 52.975 54.840 -0.116 0.000 0.826 190 L CB 0.989 43.026 42.059 -0.036 0.000 1.211 190 L HN -0.148 nan 8.230 nan 0.000 0.422 191 P HA -0.159 nan 4.420 nan 0.000 0.214 191 P C 0.137 177.229 177.300 -0.347 0.000 1.163 191 P CA 1.355 64.152 63.100 -0.505 0.000 0.889 191 P CB 0.006 31.108 31.700 -0.997 0.000 0.790 192 F N -1.546 118.420 119.950 0.026 0.000 2.370 192 F HA 0.413 4.940 4.527 0.000 0.000 0.319 192 F C 1.125 176.994 175.800 0.114 0.000 1.129 192 F CA -0.894 57.132 58.000 0.044 0.000 1.109 192 F CB -0.232 38.760 39.000 -0.013 0.000 1.262 192 F HN -0.022 nan 8.300 nan 0.000 0.534 193 H N 0.565 119.758 119.070 0.205 0.000 2.970 193 H HA 0.618 5.174 4.556 0.000 0.000 0.315 193 H C -1.989 173.397 175.328 0.097 0.000 0.992 193 H CA -0.612 55.507 56.048 0.118 0.000 1.363 193 H CB 1.337 31.151 29.762 0.086 0.000 1.532 193 H HN 0.469 nan 8.280 nan 0.000 0.514 194 V N 5.702 125.625 119.914 0.014 0.000 2.513 194 V HA 0.224 4.344 4.120 0.000 0.000 0.299 194 V C 0.004 175.997 176.094 -0.169 0.000 1.035 194 V CA -0.850 61.399 62.300 -0.084 0.000 0.889 194 V CB 1.824 33.714 31.823 0.112 0.000 0.988 194 V HN 0.485 nan 8.190 nan 0.000 0.440 195 V N 3.720 123.513 119.914 -0.202 0.000 2.383 195 V HA 0.731 4.851 4.120 0.000 0.000 0.275 195 V C 0.406 176.468 176.094 -0.052 0.000 1.036 195 V CA -0.252 61.941 62.300 -0.178 0.000 0.889 195 V CB 1.307 32.994 31.823 -0.227 0.000 0.985 195 V HN 1.012 nan 8.190 nan 0.000 0.459 196 A N 4.900 127.678 122.820 -0.071 0.000 2.319 196 A HA 0.727 5.047 4.320 0.000 0.000 0.310 196 A C -1.159 176.319 177.584 -0.178 0.000 1.152 196 A CA -0.487 51.560 52.037 0.017 0.000 0.783 196 A CB 0.548 19.628 19.000 0.133 0.000 1.184 196 A HN 0.712 nan 8.150 nan 0.000 0.474 197 Y N 1.703 121.805 120.300 -0.329 0.000 2.436 197 Y HA 0.236 4.786 4.550 0.000 0.000 0.343 197 Y C 0.546 175.855 175.900 -0.984 0.000 1.008 197 Y CA 0.281 58.001 58.100 -0.634 0.000 1.241 197 Y CB 0.985 39.042 38.460 -0.670 0.000 1.153 197 Y HN 0.774 nan 8.280 nan 0.000 0.521 198 D N 3.547 123.575 120.400 -0.621 0.000 2.374 198 D HA 0.071 4.711 4.640 0.000 0.000 0.240 198 D C -0.657 175.333 176.300 -0.518 0.000 1.229 198 D CA -0.005 53.729 54.000 -0.443 0.000 0.895 198 D CB -0.006 40.705 40.800 -0.149 0.000 1.046 198 D HN 0.270 nan 8.370 nan 0.000 0.498 199 F N 2.225 122.191 119.950 0.027 0.000 2.684 199 F HA 0.397 4.925 4.527 0.000 0.000 0.298 199 F C 1.569 177.358 175.800 -0.020 0.000 1.120 199 F CA -0.407 57.598 58.000 0.009 0.000 1.332 199 F CB 0.387 39.355 39.000 -0.054 0.000 0.986 199 F HN 0.599 nan 8.300 nan 0.000 0.524 200 G N 0.691 109.532 108.800 0.068 0.000 2.580 200 G HA2 0.127 4.087 3.960 0.000 0.000 0.204 200 G HA3 0.127 4.087 3.960 0.000 0.000 0.204 200 G C 0.076 174.979 174.900 0.004 0.000 1.107 200 G CA -0.480 44.623 45.100 0.005 0.000 0.881 200 G HN 0.587 nan 8.290 nan 0.000 0.497 201 A N 0.142 122.968 122.820 0.011 0.000 2.386 201 A HA 0.675 4.995 4.320 0.000 0.000 0.248 201 A C 0.694 178.290 177.584 0.020 0.000 1.082 201 A CA 0.265 52.317 52.037 0.026 0.000 0.789 201 A CB 0.498 19.510 19.000 0.019 0.000 1.025 201 A HN 0.501 nan 8.150 nan 0.000 0.490 202 K N 0.911 121.331 120.400 0.033 0.000 2.227 202 K HA 0.227 4.547 4.320 0.000 0.000 0.280 202 K C 0.885 177.447 176.600 -0.064 0.000 1.041 202 K CA -0.452 55.851 56.287 0.026 0.000 0.905 202 K CB 1.161 33.708 32.500 0.080 0.000 1.068 202 K HN 0.703 nan 8.250 nan 0.000 0.470 203 R N 1.393 121.841 120.500 -0.086 0.000 2.133 203 R HA -0.250 4.090 4.340 0.000 0.000 0.247 203 R C 1.556 177.762 176.300 -0.157 0.000 1.151 203 R CA 1.673 57.644 56.100 -0.216 0.000 0.971 203 R CB -0.302 29.986 30.300 -0.019 0.000 0.866 203 R HN 0.538 nan 8.270 nan 0.000 0.447 204 N N 0.802 119.478 118.700 -0.039 0.000 2.244 204 N HA -0.058 4.682 4.740 0.000 0.000 0.183 204 N C 1.598 177.078 175.510 -0.050 0.000 1.016 204 N CA 0.857 53.898 53.050 -0.015 0.000 0.866 204 N CB 0.001 38.500 38.487 0.020 0.000 0.980 204 N HN 0.169 nan 8.380 nan 0.000 0.430 205 I N 0.308 120.858 120.570 -0.033 0.000 2.163 205 I HA -0.302 3.868 4.170 0.000 0.000 0.243 205 I C 1.708 177.714 176.117 -0.185 0.000 1.085 205 I CA 1.057 62.349 61.300 -0.013 0.000 1.347 205 I CB -0.410 37.591 38.000 0.002 0.000 1.044 205 I HN 0.197 nan 8.210 nan 0.000 0.408 206 L N -0.180 120.853 121.223 -0.316 0.000 2.072 206 L HA -0.111 4.229 4.340 0.000 0.000 0.205 206 L C 2.671 179.418 176.870 -0.205 0.000 1.079 206 L CA 1.119 55.708 54.840 -0.418 0.000 0.752 206 L CB -0.839 40.641 42.059 -0.965 0.000 0.906 206 L HN 0.104 nan 8.230 nan 0.000 0.436 207 R N 0.132 120.572 120.500 -0.101 0.000 2.105 207 R HA -0.100 4.240 4.340 0.000 0.000 0.239 207 R C 2.340 178.642 176.300 0.004 0.000 1.135 207 R CA 1.526 57.721 56.100 0.158 0.000 0.967 207 R CB -0.279 30.141 30.300 0.200 0.000 0.861 207 R HN 0.324 nan 8.270 nan 0.000 0.442 208 M N 0.050 119.555 119.600 -0.159 0.000 2.394 208 M HA -0.103 4.377 4.480 0.000 0.000 0.264 208 M C 1.843 177.884 176.300 -0.432 0.000 1.073 208 M CA 1.146 56.226 55.300 -0.367 0.000 1.111 208 M CB 0.149 32.378 32.600 -0.617 0.000 1.401 208 M HN 0.210 nan 8.290 nan 0.000 0.448 209 L N -1.207 119.857 121.223 -0.264 0.000 2.127 209 L HA -0.104 4.236 4.340 0.000 0.000 0.203 209 L C 2.246 179.122 176.870 0.010 0.000 1.080 209 L CA 0.555 55.333 54.840 -0.103 0.000 0.768 209 L CB -0.286 41.750 42.059 -0.039 0.000 0.924 209 L HN 0.050 nan 8.230 nan 0.000 0.444 210 V N -0.080 119.869 119.914 0.057 0.000 2.469 210 V HA -0.302 3.818 4.120 0.000 0.000 0.251 210 V C 1.937 178.068 176.094 0.061 0.000 1.064 210 V CA 1.787 64.156 62.300 0.115 0.000 1.066 210 V CB -0.515 31.435 31.823 0.212 0.000 0.667 210 V HN 0.421 nan 8.190 nan 0.000 0.461 211 D N -0.030 120.380 120.400 0.017 0.000 2.218 211 D HA -0.123 4.517 4.640 0.000 0.000 0.204 211 D C 2.237 178.538 176.300 0.001 0.000 0.976 211 D CA 1.006 55.002 54.000 -0.007 0.000 0.853 211 D CB -0.190 40.576 40.800 -0.057 0.000 0.939 211 D HN 0.350 nan 8.370 nan 0.000 0.481 212 R N -0.860 119.648 120.500 0.014 0.000 2.356 212 R HA 0.270 4.610 4.340 0.000 0.000 0.234 212 R C 0.974 177.374 176.300 0.167 0.000 0.929 212 R CA 0.438 56.584 56.100 0.076 0.000 1.084 212 R CB 0.439 30.781 30.300 0.069 0.000 1.105 212 R HN 0.094 nan 8.270 nan 0.000 0.515 213 G N 0.361 109.220 108.800 0.099 0.000 2.160 213 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 213 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 213 G C -0.040 174.918 174.900 0.096 0.000 1.022 213 G CA -0.185 44.932 45.100 0.029 0.000 0.741 213 G HN 0.347 nan 8.290 nan 0.000 0.508 214 C N 0.499 119.920 119.300 0.202 0.000 2.319 214 C HA 0.734 5.194 4.460 0.000 0.000 0.335 214 C C 0.944 176.041 174.990 0.179 0.000 1.274 214 C CA -0.905 58.266 59.018 0.256 0.000 1.806 214 C CB 0.897 28.769 27.740 0.220 0.000 2.329 214 C HN 0.717 nan 8.230 nan 0.000 0.524 215 R N 3.713 124.330 120.500 0.195 0.000 2.368 215 R HA 0.738 5.078 4.340 0.000 0.000 0.302 215 R C -1.421 175.043 176.300 0.273 0.000 1.002 215 R CA -0.345 55.867 56.100 0.187 0.000 0.929 215 R CB 0.505 30.874 30.300 0.115 0.000 1.073 215 R HN 0.781 nan 8.270 nan 0.000 0.464 216 L N 2.635 123.995 121.223 0.229 0.000 2.334 216 L HA 0.509 4.850 4.340 0.000 0.000 0.273 216 L C -0.364 176.597 176.870 0.151 0.000 1.013 216 L CA -0.991 53.960 54.840 0.184 0.000 0.816 216 L CB 2.416 44.545 42.059 0.117 0.000 1.278 216 L HN 0.700 nan 8.230 nan 0.000 0.431 217 T N 3.228 117.830 114.554 0.080 0.000 2.930 217 T HA 0.481 4.831 4.350 0.000 0.000 0.313 217 T C -0.374 174.230 174.700 -0.160 0.000 1.019 217 T CA -0.398 61.708 62.100 0.009 0.000 1.004 217 T CB 0.752 69.715 68.868 0.158 0.000 0.987 217 T HN 0.155 nan 8.240 nan 0.000 0.456 218 I N 4.554 124.905 120.570 -0.366 0.000 2.428 218 I HA 0.549 4.719 4.170 0.000 0.000 0.289 218 I C 0.578 176.512 176.117 -0.305 0.000 1.019 218 I CA -1.142 59.883 61.300 -0.458 0.000 1.351 218 I CB 0.562 38.017 38.000 -0.909 0.000 1.412 218 I HN 0.376 nan 8.210 nan 0.000 0.513 219 V N 4.307 124.041 119.914 -0.300 0.000 3.001 219 V HA 0.739 4.859 4.120 0.000 0.000 0.314 219 V C -2.772 173.185 176.094 -0.228 0.000 1.099 219 V CA -2.462 59.682 62.300 -0.261 0.000 0.989 219 V CB 1.970 33.548 31.823 -0.410 0.000 1.040 219 V HN 0.483 nan 8.190 nan 0.000 0.434 220 P HA 0.230 nan 4.420 nan 0.000 0.269 220 P C 0.784 178.063 177.300 -0.034 0.000 1.215 220 P CA 0.656 63.725 63.100 -0.053 0.000 0.780 220 P CB 0.900 32.591 31.700 -0.014 0.000 0.898 221 A N 3.052 125.912 122.820 0.066 0.000 1.948 221 A HA -0.253 4.068 4.320 0.000 0.000 0.220 221 A C 1.559 179.464 177.584 0.535 0.000 1.177 221 A CA 1.784 54.047 52.037 0.376 0.000 0.636 221 A CB -1.173 18.167 19.000 0.567 0.000 0.815 221 A HN 0.644 nan 8.150 nan 0.000 0.449 222 Q N 0.248 120.110 119.800 0.103 0.000 2.253 222 Q HA 0.134 4.474 4.340 0.000 0.000 0.210 222 Q C -0.296 175.788 176.000 0.141 0.000 0.907 222 Q CA 0.057 55.836 55.803 -0.040 0.000 0.948 222 Q CB -0.075 28.407 28.738 -0.427 0.000 1.033 222 Q HN 0.415 nan 8.270 nan 0.000 0.471 223 T N 1.215 115.921 114.554 0.253 0.000 2.834 223 T HA 0.107 4.457 4.350 0.000 0.000 0.298 223 T C 0.317 175.215 174.700 0.331 0.000 0.966 223 T CA -0.230 61.977 62.100 0.178 0.000 1.141 223 T CB 0.753 69.585 68.868 -0.060 0.000 0.905 223 T HN 0.378 nan 8.240 nan 0.000 0.535 224 S N 3.049 118.868 115.700 0.199 0.000 2.568 224 S HA 0.272 4.742 4.470 0.000 0.000 0.282 224 S C 1.689 176.434 174.600 0.241 0.000 1.338 224 S CA -0.299 58.008 58.200 0.178 0.000 1.045 224 S CB 0.639 63.896 63.200 0.094 0.000 0.873 224 S HN 0.771 nan 8.310 nan 0.000 0.516 225 A N 3.295 126.184 122.820 0.115 0.000 1.877 225 A HA -0.048 4.272 4.320 0.000 0.000 0.216 225 A C 2.032 179.713 177.584 0.162 0.000 1.186 225 A CA 1.898 53.945 52.037 0.017 0.000 0.620 225 A CB -1.247 17.374 19.000 -0.632 0.000 0.822 225 A HN 0.916 nan 8.150 nan 0.000 0.443 226 E N 0.531 120.774 120.200 0.071 0.000 2.049 226 E HA -0.187 4.163 4.350 0.000 0.000 0.198 226 E C 1.723 178.391 176.600 0.115 0.000 1.007 226 E CA 1.533 57.981 56.400 0.081 0.000 0.809 226 E CB -0.356 29.373 29.700 0.049 0.000 0.749 226 E HN 0.547 nan 8.360 nan 0.000 0.450 227 D N -0.484 119.982 120.400 0.111 0.000 2.133 227 D HA -0.137 4.503 4.640 0.000 0.000 0.195 227 D C 1.966 178.337 176.300 0.118 0.000 0.997 227 D CA 1.019 55.078 54.000 0.099 0.000 0.840 227 D CB -0.142 40.707 40.800 0.081 0.000 0.947 227 D HN 0.040 nan 8.370 nan 0.000 0.452 228 V N 0.838 120.863 119.914 0.185 0.000 2.307 228 V HA -0.201 3.919 4.120 0.000 0.000 0.245 228 V C 2.706 178.910 176.094 0.183 0.000 1.045 228 V CA 0.995 63.410 62.300 0.192 0.000 1.024 228 V CB -0.426 31.620 31.823 0.370 0.000 0.651 228 V HN 0.168 nan 8.190 nan 0.000 0.449 229 L N -0.376 120.993 121.223 0.244 0.000 2.042 229 L HA -0.232 4.108 4.340 0.000 0.000 0.210 229 L C 2.502 179.458 176.870 0.142 0.000 1.076 229 L CA 1.733 56.694 54.840 0.202 0.000 0.749 229 L CB -0.549 41.632 42.059 0.203 0.000 0.893 229 L HN 0.239 nan 8.230 nan 0.000 0.432 230 K N -0.319 120.155 120.400 0.123 0.000 2.442 230 K HA -0.168 4.152 4.320 0.000 0.000 0.200 230 K C 1.723 178.384 176.600 0.101 0.000 1.045 230 K CA 1.138 57.484 56.287 0.098 0.000 0.937 230 K CB -0.033 32.517 32.500 0.083 0.000 0.757 230 K HN 0.418 nan 8.250 nan 0.000 0.474 231 M N -1.381 118.288 119.600 0.115 0.000 2.441 231 M HA 0.110 4.590 4.480 0.000 0.000 0.244 231 M C -0.275 176.129 176.300 0.174 0.000 1.122 231 M CA 0.308 55.693 55.300 0.141 0.000 1.041 231 M CB -0.108 32.589 32.600 0.161 0.000 1.438 231 M HN 0.012 nan 8.290 nan 0.000 0.484 232 N N 0.647 119.434 118.700 0.145 0.000 2.756 232 N HA -0.085 4.655 4.740 0.000 0.000 0.248 232 N C -2.578 173.034 175.510 0.170 0.000 1.062 232 N CA -0.191 52.956 53.050 0.161 0.000 0.696 232 N CB -1.262 37.318 38.487 0.155 0.000 0.946 232 N HN 0.303 nan 8.380 nan 0.000 0.548 233 P HA -0.023 nan 4.420 nan 0.000 0.267 233 P C 0.159 177.477 177.300 0.031 0.000 1.201 233 P CA 0.224 63.282 63.100 -0.070 0.000 0.775 233 P CB 0.571 32.169 31.700 -0.170 0.000 0.854 234 D N -0.093 120.312 120.400 0.008 0.000 2.323 234 D HA 0.148 4.788 4.640 0.000 0.000 0.209 234 D C 1.092 177.316 176.300 -0.126 0.000 0.973 234 D CA 1.035 55.075 54.000 0.068 0.000 0.874 234 D CB 0.265 41.142 40.800 0.129 0.000 0.930 234 D HN 0.592 nan 8.370 nan 0.000 0.521 235 G N -0.276 108.428 108.800 -0.159 0.000 2.387 235 G HA2 0.469 4.429 3.960 0.000 0.000 0.294 235 G HA3 0.469 4.429 3.960 0.000 0.000 0.294 235 G C -1.591 173.312 174.900 0.005 0.000 1.509 235 G CA -0.819 44.208 45.100 -0.122 0.000 0.806 235 G HN -0.017 nan 8.290 nan 0.000 0.546 236 I N -0.044 120.576 120.570 0.083 0.000 2.648 236 I HA 0.724 4.894 4.170 0.000 0.000 0.304 236 I C -0.988 175.244 176.117 0.192 0.000 1.009 236 I CA -0.981 60.325 61.300 0.009 0.000 1.114 236 I CB 2.232 40.039 38.000 -0.322 0.000 1.293 236 I HN 0.464 nan 8.210 nan 0.000 0.449 237 F N 5.485 125.416 119.950 -0.032 0.000 2.547 237 F HA 0.637 5.164 4.527 0.000 0.000 0.316 237 F C -1.649 174.082 175.800 -0.116 0.000 1.121 237 F CA -0.722 57.198 58.000 -0.133 0.000 0.911 237 F CB 1.313 40.268 39.000 -0.075 0.000 1.179 237 F HN 0.130 nan 8.300 nan 0.000 0.443 238 L N 5.979 126.378 121.223 -1.373 0.000 2.276 238 L HA 0.447 4.787 4.340 0.000 0.000 0.286 238 L C 0.281 176.347 176.870 -1.339 0.000 1.024 238 L CA -0.798 53.489 54.840 -0.921 0.000 0.826 238 L CB 1.265 43.057 42.059 -0.446 0.000 1.211 238 L HN 0.743 nan 8.230 nan 0.000 0.422 239 S N 2.649 117.936 115.700 -0.689 0.000 2.600 239 S HA 0.252 4.722 4.470 0.000 0.000 0.265 239 S C 0.265 174.832 174.600 -0.054 0.000 1.325 239 S CA -0.852 57.188 58.200 -0.266 0.000 1.002 239 S CB 0.774 63.942 63.200 -0.053 0.000 0.921 239 S HN 0.716 nan 8.310 nan 0.000 0.554 240 N N 0.863 119.549 118.700 -0.023 0.000 2.285 240 N HA 0.566 5.306 4.740 0.000 0.000 0.262 240 N C 0.275 175.819 175.510 0.056 0.000 1.299 240 N CA -0.037 53.002 53.050 -0.019 0.000 0.930 240 N CB -0.230 38.290 38.487 0.056 0.000 1.157 240 N HN 1.117 nan 8.380 nan 0.000 0.532 241 G N -1.957 106.860 108.800 0.027 0.000 2.325 241 G HA2 0.324 4.284 3.960 0.000 0.000 0.297 241 G HA3 0.324 4.284 3.960 0.000 0.000 0.297 241 G C -3.333 171.561 174.900 -0.010 0.000 1.448 241 G CA -0.874 44.242 45.100 0.026 0.000 0.838 241 G HN 0.506 nan 8.290 nan 0.000 0.579 242 P HA 0.509 nan 4.420 nan 0.000 0.279 242 P C 1.140 178.452 177.300 0.020 0.000 1.282 242 P CA 1.075 64.181 63.100 0.011 0.000 0.788 242 P CB 0.472 32.185 31.700 0.020 0.000 1.139 243 G N 0.046 108.901 108.800 0.091 0.000 2.625 243 G HA2 -0.241 3.719 3.960 0.000 0.000 0.311 243 G HA3 -0.241 3.719 3.960 0.000 0.000 0.311 243 G C -0.376 174.394 174.900 -0.216 0.000 1.324 243 G CA -0.058 45.094 45.100 0.087 0.000 0.918 243 G HN 0.686 nan 8.290 nan 0.000 0.556 244 D N 1.012 121.116 120.400 -0.493 0.000 2.450 244 D HA 0.250 4.890 4.640 0.000 0.000 0.247 244 D C -0.288 175.634 176.300 -0.629 0.000 1.162 244 D CA -1.117 52.250 54.000 -1.055 0.000 0.879 244 D CB 1.243 41.627 40.800 -0.693 0.000 1.163 244 D HN 0.079 nan 8.370 nan 0.000 0.472 245 P HA 0.003 nan 4.420 nan 0.000 0.226 245 P C 0.952 177.992 177.300 -0.433 0.000 1.161 245 P CA 0.457 63.265 63.100 -0.485 0.000 0.804 245 P CB 0.234 31.671 31.700 -0.439 0.000 0.829 246 A N 2.139 124.718 122.820 -0.402 0.000 1.873 246 A HA -0.119 4.201 4.320 0.000 0.000 0.218 246 A C -0.180 177.237 177.584 -0.279 0.000 1.193 246 A CA 2.149 54.004 52.037 -0.303 0.000 0.629 246 A CB -2.414 16.445 19.000 -0.234 0.000 0.826 246 A HN 0.226 nan 8.150 nan 0.000 0.447 247 P HA 0.004 nan 4.420 nan 0.000 0.236 247 P C -0.157 176.984 177.300 -0.266 0.000 1.172 247 P CA 0.424 63.403 63.100 -0.202 0.000 0.759 247 P CB -0.740 30.876 31.700 -0.141 0.000 0.843 248 C N 2.187 121.233 119.300 -0.423 0.000 3.057 248 C HA 0.067 4.527 4.460 0.000 0.000 0.563 248 C C 1.906 176.386 174.990 -0.850 0.000 1.129 248 C CA -0.608 57.939 59.018 -0.784 0.000 1.284 248 C CB -1.964 25.279 27.740 -0.828 0.000 1.532 248 C HN 0.366 nan 8.230 nan 0.000 0.631 249 D N 1.831 121.924 120.400 -0.511 0.000 2.126 249 D HA -0.319 4.321 4.640 0.000 0.000 0.190 249 D C 1.500 177.624 176.300 -0.294 0.000 1.001 249 D CA 2.177 55.994 54.000 -0.305 0.000 0.841 249 D CB -0.836 39.894 40.800 -0.117 0.000 0.949 249 D HN 0.656 nan 8.370 nan 0.000 0.446 250 Y N 0.180 120.435 120.300 -0.075 0.000 2.193 250 Y HA 0.051 4.601 4.550 0.000 0.000 0.285 250 Y C 2.685 178.547 175.900 -0.064 0.000 1.166 250 Y CA 1.107 59.181 58.100 -0.044 0.000 1.181 250 Y CB -1.115 37.353 38.460 0.012 0.000 0.976 250 Y HN 0.132 nan 8.280 nan 0.000 0.520 251 A N 0.814 123.415 122.820 -0.365 0.000 1.935 251 A HA 0.046 4.366 4.320 0.000 0.000 0.214 251 A C 2.202 179.597 177.584 -0.316 0.000 1.178 251 A CA 1.215 53.101 52.037 -0.252 0.000 0.640 251 A CB -0.958 17.783 19.000 -0.432 0.000 0.825 251 A HN 0.524 nan 8.150 nan 0.000 0.447 252 I N -0.505 119.842 120.570 -0.371 0.000 2.142 252 I HA -0.229 3.941 4.170 0.000 0.000 0.240 252 I C 2.650 178.636 176.117 -0.218 0.000 1.078 252 I CA 1.755 62.879 61.300 -0.292 0.000 1.343 252 I CB -0.716 37.113 38.000 -0.284 0.000 1.046 252 I HN 0.214 nan 8.210 nan 0.000 0.405 253 T N 0.809 115.250 114.554 -0.189 0.000 2.597 253 T HA -0.297 4.054 4.350 0.000 0.000 0.267 253 T C 2.055 176.634 174.700 -0.201 0.000 1.053 253 T CA 1.927 63.934 62.100 -0.154 0.000 1.165 253 T CB -0.516 68.290 68.868 -0.103 0.000 0.863 253 T HN 0.507 nan 8.240 nan 0.000 0.427 254 A N 0.987 123.680 122.820 -0.212 0.000 1.884 254 A HA -0.146 4.174 4.320 0.000 0.000 0.219 254 A C 2.301 179.497 177.584 -0.647 0.000 1.197 254 A CA 1.873 53.676 52.037 -0.389 0.000 0.637 254 A CB -1.032 17.846 19.000 -0.203 0.000 0.827 254 A HN 0.560 nan 8.150 nan 0.000 0.450 255 I N -0.621 119.772 120.570 -0.295 0.000 2.145 255 I HA -0.399 3.771 4.170 0.000 0.000 0.244 255 I C 2.848 178.894 176.117 -0.118 0.000 1.075 255 I CA 2.033 63.301 61.300 -0.055 0.000 1.332 255 I CB -0.497 37.453 38.000 -0.084 0.000 1.033 255 I HN 0.467 nan 8.210 nan 0.000 0.410 256 Q N 0.377 120.077 119.800 -0.167 0.000 2.152 256 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 256 Q C 2.204 178.121 176.000 -0.137 0.000 0.985 256 Q CA 1.832 57.559 55.803 -0.126 0.000 0.863 256 Q CB -0.105 28.558 28.738 -0.125 0.000 0.904 256 Q HN 0.423 nan 8.270 nan 0.000 0.422 257 K N 0.007 120.249 120.400 -0.263 0.000 1.991 257 K HA -0.151 4.169 4.320 0.000 0.000 0.212 257 K C 1.734 178.219 176.600 -0.192 0.000 1.049 257 K CA 1.618 57.732 56.287 -0.289 0.000 0.932 257 K CB -0.260 31.985 32.500 -0.426 0.000 0.717 257 K HN 0.075 nan 8.250 nan 0.000 0.441 258 F N 1.110 121.055 119.950 -0.008 0.000 2.154 258 F HA -0.191 4.336 4.527 0.000 0.000 0.301 258 F C 1.867 177.664 175.800 -0.005 0.000 1.087 258 F CA 1.060 59.059 58.000 -0.002 0.000 1.274 258 F CB -0.775 38.218 39.000 -0.013 0.000 1.009 258 F HN -0.005 nan 8.300 nan 0.000 0.485 259 L N -0.446 120.868 121.223 0.151 0.000 2.456 259 L HA -0.155 4.185 4.340 0.000 0.000 0.224 259 L C 1.849 178.757 176.870 0.063 0.000 1.148 259 L CA 1.037 55.929 54.840 0.088 0.000 0.825 259 L CB -0.568 41.514 42.059 0.040 0.000 0.937 259 L HN 0.211 nan 8.230 nan 0.000 0.450 260 E N -0.744 119.486 120.200 0.050 0.000 2.442 260 E HA -0.051 4.299 4.350 0.000 0.000 0.195 260 E C 1.096 177.737 176.600 0.067 0.000 1.030 260 E CA 0.301 56.725 56.400 0.040 0.000 0.869 260 E CB 0.357 30.066 29.700 0.014 0.000 0.857 260 E HN 0.448 nan 8.360 nan 0.000 0.505 261 T N -2.376 112.237 114.554 0.098 0.000 2.892 261 T HA 0.196 4.546 4.350 0.000 0.000 0.280 261 T C 0.401 175.174 174.700 0.122 0.000 1.004 261 T CA -0.737 61.437 62.100 0.123 0.000 0.950 261 T CB 1.092 70.054 68.868 0.157 0.000 1.309 261 T HN -0.304 nan 8.240 nan 0.000 0.592 262 D N 0.010 120.509 120.400 0.164 0.000 2.462 262 D HA 0.349 4.989 4.640 0.000 0.000 0.221 262 D C 0.281 176.594 176.300 0.022 0.000 1.173 262 D CA -0.214 53.891 54.000 0.176 0.000 0.831 262 D CB -0.173 40.795 40.800 0.280 0.000 1.001 262 D HN 0.523 nan 8.370 nan 0.000 0.499 263 I N 1.658 122.132 120.570 -0.159 0.000 2.638 263 I HA 0.175 4.345 4.170 0.000 0.000 0.286 263 I C -2.083 173.872 176.117 -0.270 0.000 1.088 263 I CA -1.705 59.248 61.300 -0.578 0.000 1.397 263 I CB 0.401 38.164 38.000 -0.395 0.000 1.414 263 I HN -0.297 nan 8.210 nan 0.000 0.566 264 P HA 0.284 nan 4.420 nan 0.000 0.285 264 P C -0.767 176.643 177.300 0.182 0.000 1.259 264 P CA -0.205 62.899 63.100 0.007 0.000 0.794 264 P CB 1.289 32.993 31.700 0.007 0.000 0.940 265 V N 4.448 124.492 119.914 0.217 0.000 2.735 265 V HA 0.569 4.689 4.120 0.000 0.000 0.310 265 V C -0.826 175.314 176.094 0.077 0.000 1.061 265 V CA -0.471 61.908 62.300 0.131 0.000 0.913 265 V CB 1.822 33.652 31.823 0.012 0.000 1.005 265 V HN 0.412 nan 8.190 nan 0.000 0.428 266 F N 2.776 122.447 119.950 -0.465 0.000 2.574 266 F HA 0.871 5.398 4.527 0.000 0.000 0.313 266 F C 0.042 175.452 175.800 -0.650 0.000 1.130 266 F CA -0.906 56.591 58.000 -0.838 0.000 0.936 266 F CB 1.901 39.947 39.000 -1.591 0.000 1.219 266 F HN 0.607 nan 8.300 nan 0.000 0.445 267 G N 5.524 113.793 108.800 -0.886 0.000 2.519 267 G HA2 0.709 4.669 3.960 0.000 0.000 0.307 267 G HA3 0.709 4.669 3.960 0.000 0.000 0.307 267 G C -1.951 172.409 174.900 -0.900 0.000 1.266 267 G CA -0.786 43.765 45.100 -0.916 0.000 0.970 267 G HN 0.673 nan 8.290 nan 0.000 0.481 268 I N 0.860 120.988 120.570 -0.737 0.000 2.499 268 I HA 0.317 4.487 4.170 0.000 0.000 0.288 268 I C 0.848 176.703 176.117 -0.438 0.000 1.048 268 I CA -0.256 60.722 61.300 -0.538 0.000 1.062 268 I CB 1.612 39.342 38.000 -0.449 0.000 1.238 268 I HN 0.971 nan 8.210 nan 0.000 0.426 269 C N 4.360 123.396 119.300 -0.440 0.000 1.690 269 C HA -0.336 4.124 4.460 0.000 0.000 0.095 269 C C 2.043 176.892 174.990 -0.235 0.000 0.715 269 C CA 1.473 60.263 59.018 -0.380 0.000 0.789 269 C CB -1.619 25.882 27.740 -0.398 0.000 3.214 269 C HN 0.893 nan 8.230 nan 0.000 1.074 270 L N 2.234 123.336 121.223 -0.203 0.000 2.043 270 L HA 0.115 4.455 4.340 0.000 0.000 0.212 270 L C 2.452 179.135 176.870 -0.310 0.000 1.075 270 L CA 3.509 58.213 54.840 -0.227 0.000 0.752 270 L CB -1.185 40.759 42.059 -0.193 0.000 0.891 270 L HN 0.888 nan 8.230 nan 0.000 0.432 271 G N -1.856 106.756 108.800 -0.313 0.000 2.476 271 G HA2 -0.422 3.539 3.960 0.000 0.000 0.218 271 G HA3 -0.422 3.539 3.960 0.000 0.000 0.218 271 G C 1.516 176.203 174.900 -0.354 0.000 1.164 271 G CA 1.156 46.025 45.100 -0.386 0.000 0.768 271 G HN 0.674 nan 8.290 nan 0.000 0.560 272 H N 0.490 119.318 119.070 -0.403 0.000 2.352 272 H HA -0.047 4.509 4.556 0.000 0.000 0.299 272 H C 2.570 177.728 175.328 -0.284 0.000 1.097 272 H CA 2.218 58.066 56.048 -0.333 0.000 1.311 272 H CB -0.122 29.436 29.762 -0.339 0.000 1.377 272 H HN 0.459 nan 8.280 nan 0.000 0.504 273 Q N -0.034 119.546 119.800 -0.368 0.000 2.083 273 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 273 Q C 2.549 178.319 176.000 -0.384 0.000 0.969 273 Q CA 1.408 56.974 55.803 -0.394 0.000 0.838 273 Q CB 0.080 28.661 28.738 -0.261 0.000 0.900 273 Q HN 0.474 nan 8.270 nan 0.000 0.436 274 L N 0.284 121.269 121.223 -0.397 0.000 2.046 274 L HA -0.179 4.161 4.340 0.000 0.000 0.208 274 L C 2.355 179.024 176.870 -0.334 0.000 1.077 274 L CA 0.582 55.177 54.840 -0.408 0.000 0.747 274 L CB -0.449 41.295 42.059 -0.524 0.000 0.896 274 L HN 0.271 nan 8.230 nan 0.000 0.432 275 L N 0.239 121.267 121.223 -0.325 0.000 2.083 275 L HA -0.108 4.232 4.340 0.000 0.000 0.209 275 L C 2.546 179.269 176.870 -0.245 0.000 1.083 275 L CA 1.929 56.615 54.840 -0.256 0.000 0.752 275 L CB -0.636 41.275 42.059 -0.247 0.000 0.899 275 L HN 0.118 nan 8.230 nan 0.000 0.433 276 A N -0.455 122.173 122.820 -0.320 0.000 1.898 276 A HA -0.097 4.223 4.320 0.000 0.000 0.216 276 A C 2.262 179.721 177.584 -0.208 0.000 1.181 276 A CA 1.679 53.552 52.037 -0.273 0.000 0.620 276 A CB -0.821 17.967 19.000 -0.353 0.000 0.819 276 A HN 0.485 nan 8.150 nan 0.000 0.442 277 L N -0.584 120.498 121.223 -0.234 0.000 1.989 277 L HA -0.250 4.090 4.340 0.000 0.000 0.211 277 L C 3.006 179.771 176.870 -0.175 0.000 1.071 277 L CA 1.339 56.055 54.840 -0.206 0.000 0.749 277 L CB -0.492 41.418 42.059 -0.249 0.000 0.890 277 L HN 0.437 nan 8.230 nan 0.000 0.431 278 A N -1.331 121.377 122.820 -0.185 0.000 2.178 278 A HA -0.116 4.204 4.320 0.000 0.000 0.218 278 A C 2.093 179.609 177.584 -0.112 0.000 1.157 278 A CA 1.645 53.590 52.037 -0.152 0.000 0.689 278 A CB -0.316 18.590 19.000 -0.157 0.000 0.787 278 A HN 0.436 nan 8.150 nan 0.000 0.465 279 S N -1.572 114.062 115.700 -0.110 0.000 2.557 279 S HA 0.412 4.882 4.470 0.000 0.000 0.223 279 S C 1.162 175.718 174.600 -0.073 0.000 0.969 279 S CA 0.466 58.619 58.200 -0.078 0.000 0.927 279 S CB 0.321 63.481 63.200 -0.066 0.000 0.806 279 S HN 1.575 nan 8.310 nan 0.000 0.489 280 G N 1.361 110.108 108.800 -0.088 0.000 2.132 280 G HA2 -0.110 3.850 3.960 0.000 0.000 0.228 280 G HA3 -0.110 3.850 3.960 0.000 0.000 0.228 280 G C 0.081 174.935 174.900 -0.077 0.000 1.000 280 G CA -0.071 44.983 45.100 -0.077 0.000 0.693 280 G HN 0.829 nan 8.290 nan 0.000 0.515 281 A N -0.660 122.102 122.820 -0.096 0.000 2.269 281 A HA 0.875 5.195 4.320 0.000 0.000 0.319 281 A C 0.236 177.759 177.584 -0.101 0.000 1.110 281 A CA -0.461 51.520 52.037 -0.093 0.000 0.847 281 A CB 1.049 19.985 19.000 -0.107 0.000 1.161 281 A HN 0.164 nan 8.150 nan 0.000 0.497 282 K N 0.720 121.070 120.400 -0.084 0.000 2.156 282 K HA 0.637 4.957 4.320 0.000 0.000 0.250 282 K C -0.181 176.374 176.600 -0.076 0.000 0.955 282 K CA -0.312 55.929 56.287 -0.077 0.000 0.855 282 K CB 1.512 33.980 32.500 -0.053 0.000 1.101 282 K HN 0.870 nan 8.250 nan 0.000 0.434 283 T N -2.362 112.152 114.554 -0.068 0.000 2.887 283 T HA 0.737 5.087 4.350 0.000 0.000 0.288 283 T C -0.107 174.605 174.700 0.022 0.000 1.021 283 T CA -0.810 61.268 62.100 -0.037 0.000 1.000 283 T CB 1.157 69.981 68.868 -0.072 0.000 1.034 283 T HN 0.298 nan 8.240 nan 0.000 0.467 284 V N -0.569 119.384 119.914 0.066 0.000 2.962 284 V HA 0.702 4.822 4.120 0.000 0.000 0.313 284 V C -0.429 175.733 176.094 0.115 0.000 1.099 284 V CA -1.358 60.989 62.300 0.078 0.000 0.971 284 V CB 1.844 33.675 31.823 0.013 0.000 1.028 284 V HN 1.138 nan 8.190 nan 0.000 0.430 285 K N 3.184 123.606 120.400 0.037 0.000 2.258 285 K HA 0.539 4.859 4.320 0.000 0.000 0.284 285 K C -0.052 176.395 176.600 -0.255 0.000 1.051 285 K CA -0.545 55.573 56.287 -0.282 0.000 0.923 285 K CB 0.972 33.227 32.500 -0.409 0.000 1.046 285 K HN 0.808 nan 8.250 nan 0.000 0.474 286 M N 3.225 122.627 119.600 -0.331 0.000 2.207 286 M HA -0.008 4.473 4.480 0.000 0.000 0.311 286 M C 1.553 177.703 176.300 -0.249 0.000 1.127 286 M CA 0.415 55.536 55.300 -0.298 0.000 1.181 286 M CB 0.548 32.895 32.600 -0.423 0.000 1.409 286 M HN 0.658 nan 8.290 nan 0.000 0.461 287 K N 1.247 121.508 120.400 -0.233 0.000 1.985 287 K HA -0.167 4.153 4.320 0.000 0.000 0.210 287 K C 1.087 177.673 176.600 -0.024 0.000 1.047 287 K CA 2.147 58.371 56.287 -0.106 0.000 0.932 287 K CB 0.057 32.536 32.500 -0.035 0.000 0.716 287 K HN 0.708 nan 8.250 nan 0.000 0.439 288 F N -2.518 117.402 119.950 -0.050 0.000 2.871 288 F HA 0.463 4.990 4.527 0.000 0.000 0.344 288 F C 0.446 176.196 175.800 -0.083 0.000 1.078 288 F CA -0.093 57.882 58.000 -0.043 0.000 1.149 288 F CB 0.327 39.342 39.000 0.025 0.000 1.087 288 F HN 0.208 nan 8.300 nan 0.000 0.557 289 G N 1.092 109.585 108.800 -0.512 0.000 2.660 289 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 289 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 289 G C -1.273 173.290 174.900 -0.562 0.000 1.345 289 G CA -0.412 44.332 45.100 -0.593 0.000 0.877 289 G HN 0.764 nan 8.290 nan 0.000 0.549 290 H N -0.008 118.451 119.070 -1.017 0.000 2.744 290 H HA 0.593 5.149 4.556 0.000 0.000 0.339 290 H C -0.979 173.790 175.328 -0.931 0.000 1.004 290 H CA -0.653 54.966 56.048 -0.715 0.000 1.257 290 H CB 1.539 30.913 29.762 -0.647 0.000 1.552 290 H HN 0.641 nan 8.280 nan 0.000 0.522 291 H N 1.992 121.118 119.070 0.094 0.000 3.240 291 H HA 0.552 5.108 4.556 0.000 0.000 0.326 291 H C -0.022 175.397 175.328 0.151 0.000 1.015 291 H CA -0.552 55.558 56.048 0.103 0.000 1.504 291 H CB 1.823 31.622 29.762 0.063 0.000 1.754 291 H HN 0.961 nan 8.280 nan 0.000 0.505 292 G N 0.210 109.161 108.800 0.253 0.000 2.315 292 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 292 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 292 G C -0.364 174.650 174.900 0.189 0.000 1.300 292 G CA -0.258 44.983 45.100 0.235 0.000 0.843 292 G HN 0.712 nan 8.290 nan 0.000 0.527 293 G N -0.537 108.363 108.800 0.166 0.000 4.238 293 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 293 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 293 G C 0.328 175.297 174.900 0.116 0.000 1.036 293 G CA 0.645 45.824 45.100 0.132 0.000 0.812 293 G HN 1.030 nan 8.290 nan 0.000 0.489 294 N N -0.959 117.821 118.700 0.133 0.000 2.241 294 N HA 0.084 4.824 4.740 0.000 0.000 0.238 294 N C -0.386 175.108 175.510 -0.026 0.000 1.244 294 N CA -0.657 52.446 53.050 0.088 0.000 0.880 294 N CB -0.563 38.008 38.487 0.139 0.000 1.179 294 N HN 0.320 nan 8.380 nan 0.000 0.513 295 H N 2.709 121.687 119.070 -0.154 0.000 3.017 295 H HA 0.218 4.774 4.556 0.000 0.000 0.276 295 H C -2.209 172.827 175.328 -0.488 0.000 1.062 295 H CA -1.184 54.559 56.048 -0.507 0.000 1.486 295 H CB 0.906 30.489 29.762 -0.297 0.000 1.507 295 H HN 0.123 nan 8.280 nan 0.000 0.508 296 P HA 0.041 nan 4.420 nan 0.000 0.282 296 P C -1.022 176.245 177.300 -0.055 0.000 1.262 296 P CA -0.162 62.770 63.100 -0.281 0.000 0.773 296 P CB 1.419 32.934 31.700 -0.308 0.000 0.879 297 V N 4.609 124.555 119.914 0.055 0.000 2.531 297 V HA 0.350 4.470 4.120 0.000 0.000 0.301 297 V C 0.356 176.542 176.094 0.153 0.000 1.034 297 V CA -0.725 61.651 62.300 0.128 0.000 0.865 297 V CB 2.055 33.984 31.823 0.175 0.000 0.995 297 V HN 0.447 nan 8.190 nan 0.000 0.424 298 K N 2.716 123.218 120.400 0.171 0.000 2.156 298 K HA 0.301 4.621 4.320 0.000 0.000 0.271 298 K C -0.517 176.235 176.600 0.254 0.000 0.995 298 K CA -0.559 55.828 56.287 0.165 0.000 0.890 298 K CB 1.002 33.564 32.500 0.103 0.000 1.073 298 K HN 0.711 nan 8.250 nan 0.000 0.454 299 D N 4.964 125.487 120.400 0.206 0.000 2.494 299 D HA 0.012 4.652 4.640 0.000 0.000 0.217 299 D C 1.239 177.538 176.300 -0.001 0.000 1.153 299 D CA -0.327 53.746 54.000 0.122 0.000 0.954 299 D CB 0.631 41.502 40.800 0.119 0.000 1.034 299 D HN 0.422 nan 8.370 nan 0.000 0.518 300 V N 1.565 121.458 119.914 -0.035 0.000 2.453 300 V HA -0.249 3.871 4.120 0.000 0.000 0.252 300 V C 1.934 177.998 176.094 -0.050 0.000 1.068 300 V CA 1.411 63.694 62.300 -0.029 0.000 1.070 300 V CB -0.720 31.086 31.823 -0.028 0.000 0.664 300 V HN 0.304 nan 8.190 nan 0.000 0.461 301 E N 0.805 120.950 120.200 -0.092 0.000 2.031 301 E HA -0.161 4.189 4.350 0.000 0.000 0.193 301 E C 2.153 178.719 176.600 -0.055 0.000 0.994 301 E CA 1.739 58.088 56.400 -0.085 0.000 0.800 301 E CB -0.127 29.498 29.700 -0.125 0.000 0.752 301 E HN 0.659 nan 8.360 nan 0.000 0.447 302 K N -0.038 120.335 120.400 -0.044 0.000 2.367 302 K HA 0.089 4.409 4.320 0.000 0.000 0.194 302 K C 0.056 176.653 176.600 -0.005 0.000 1.027 302 K CA 0.199 56.473 56.287 -0.023 0.000 1.075 302 K CB 0.328 32.818 32.500 -0.017 0.000 0.845 302 K HN 0.007 nan 8.250 nan 0.000 0.529 303 N N 0.803 119.504 118.700 0.001 0.000 2.714 303 N HA -0.161 4.579 4.740 0.000 0.000 0.253 303 N C -1.150 174.374 175.510 0.024 0.000 1.024 303 N CA 0.706 53.764 53.050 0.014 0.000 0.726 303 N CB -0.935 37.557 38.487 0.009 0.000 0.908 303 N HN 0.135 nan 8.380 nan 0.000 0.542 304 V N -2.485 117.451 119.914 0.036 0.000 2.876 304 V HA 0.900 5.020 4.120 0.000 0.000 0.312 304 V C 0.184 176.314 176.094 0.061 0.000 1.085 304 V CA -0.873 61.452 62.300 0.042 0.000 0.945 304 V CB 2.317 34.161 31.823 0.036 0.000 1.017 304 V HN -0.013 nan 8.190 nan 0.000 0.428 305 V N 4.870 124.815 119.914 0.051 0.000 2.630 305 V HA 0.681 4.801 4.120 0.000 0.000 0.305 305 V C 0.119 176.242 176.094 0.049 0.000 1.046 305 V CA -0.520 61.812 62.300 0.055 0.000 0.934 305 V CB 1.641 33.486 31.823 0.037 0.000 1.003 305 V HN 1.024 nan 8.190 nan 0.000 0.451 306 M N 4.187 123.820 119.600 0.055 0.000 2.457 306 M HA 0.625 5.105 4.480 0.000 0.000 0.300 306 M C -1.449 174.878 176.300 0.045 0.000 1.141 306 M CA -0.757 54.572 55.300 0.048 0.000 0.901 306 M CB 2.405 35.030 32.600 0.041 0.000 1.687 306 M HN 0.215 nan 8.290 nan 0.000 0.449 307 I N 2.856 123.450 120.570 0.041 0.000 2.371 307 I HA 0.375 4.545 4.170 0.000 0.000 0.290 307 I C 0.530 176.692 176.117 0.074 0.000 1.028 307 I CA 0.137 61.458 61.300 0.034 0.000 1.345 307 I CB 0.846 38.864 38.000 0.030 0.000 1.407 307 I HN 0.855 nan 8.210 nan 0.000 0.501 308 T N 2.387 116.997 114.554 0.093 0.000 2.930 308 T HA 0.818 5.168 4.350 0.000 0.000 0.290 308 T C -0.297 174.488 174.700 0.142 0.000 1.052 308 T CA -0.957 61.227 62.100 0.141 0.000 1.017 308 T CB 2.161 71.136 68.868 0.179 0.000 1.137 308 T HN 0.638 nan 8.240 nan 0.000 0.511 309 A N 2.083 125.003 122.820 0.166 0.000 2.276 309 A HA 0.648 4.968 4.320 0.000 0.000 0.300 309 A C -0.085 177.596 177.584 0.163 0.000 1.235 309 A CA -0.604 51.523 52.037 0.150 0.000 0.867 309 A CB 0.235 19.325 19.000 0.149 0.000 1.137 309 A HN 0.676 nan 8.150 nan 0.000 0.527 310 Q N 1.200 121.070 119.800 0.116 0.000 2.413 310 Q HA 0.481 4.821 4.340 0.000 0.000 0.276 310 Q C -1.272 174.778 176.000 0.083 0.000 1.099 310 Q CA -0.624 55.254 55.803 0.124 0.000 0.814 310 Q CB 2.292 31.033 28.738 0.004 0.000 1.379 310 Q HN 0.796 nan 8.270 nan 0.000 0.436 311 N N 1.314 120.075 118.700 0.103 0.000 3.111 311 N HA 0.095 4.835 4.740 0.000 0.000 0.200 311 N C -2.144 173.407 175.510 0.069 0.000 1.464 311 N CA -0.186 52.894 53.050 0.050 0.000 0.758 311 N CB 0.082 38.538 38.487 -0.052 0.000 1.548 311 N HN 0.746 nan 8.380 nan 0.000 0.595 312 H N -1.723 117.201 119.070 -0.243 0.000 2.974 312 H HA 0.666 5.222 4.556 0.000 0.000 0.366 312 H C 0.263 175.433 175.328 -0.263 0.000 1.155 312 H CA -0.924 55.024 56.048 -0.167 0.000 1.186 312 H CB 1.492 31.166 29.762 -0.147 0.000 1.799 312 H HN 0.112 nan 8.280 nan 0.000 0.541 313 G N 1.270 110.015 108.800 -0.091 0.000 2.944 313 G HA2 0.192 4.152 3.960 0.000 0.000 0.223 313 G HA3 0.192 4.152 3.960 0.000 0.000 0.223 313 G C -0.719 173.936 174.900 -0.409 0.000 1.071 313 G CA -0.071 44.874 45.100 -0.258 0.000 0.806 313 G HN 0.353 nan 8.290 nan 0.000 0.538 314 F N 0.679 120.622 119.950 -0.012 0.000 2.538 314 F HA 0.796 5.323 4.527 0.000 0.000 0.325 314 F C 0.330 176.143 175.800 0.022 0.000 1.066 314 F CA -1.058 56.928 58.000 -0.023 0.000 0.946 314 F CB 2.419 41.390 39.000 -0.048 0.000 1.199 314 F HN 0.090 nan 8.300 nan 0.000 0.473 315 A N 0.936 123.841 122.820 0.142 0.000 2.556 315 A HA 0.790 5.110 4.320 0.000 0.000 0.294 315 A C -1.623 175.969 177.584 0.014 0.000 1.091 315 A CA -0.797 51.268 52.037 0.048 0.000 0.704 315 A CB 1.277 20.279 19.000 0.003 0.000 1.300 315 A HN 0.464 nan 8.150 nan 0.000 0.406 316 V N 1.834 121.744 119.914 -0.006 0.000 2.461 316 V HA 0.211 4.332 4.120 0.000 0.000 0.275 316 V C -0.047 176.034 176.094 -0.022 0.000 1.047 316 V CA -0.279 61.996 62.300 -0.041 0.000 0.955 316 V CB 1.209 32.975 31.823 -0.095 0.000 0.988 316 V HN 0.859 nan 8.190 nan 0.000 0.471 317 D N 3.319 123.699 120.400 -0.032 0.000 2.338 317 D HA 0.043 4.683 4.640 0.000 0.000 0.255 317 D C 1.104 177.392 176.300 -0.019 0.000 1.237 317 D CA 0.123 54.111 54.000 -0.021 0.000 0.883 317 D CB 1.142 41.929 40.800 -0.021 0.000 1.087 317 D HN 0.775 nan 8.370 nan 0.000 0.485 318 E N 3.686 123.883 120.200 -0.004 0.000 2.051 318 E HA -0.241 4.109 4.350 0.000 0.000 0.192 318 E C 1.665 178.264 176.600 -0.002 0.000 0.991 318 E CA 1.295 57.697 56.400 0.003 0.000 0.799 318 E CB 0.012 29.721 29.700 0.016 0.000 0.748 318 E HN 0.511 nan 8.360 nan 0.000 0.449 319 A N 0.458 123.276 122.820 -0.003 0.000 1.948 319 A HA -0.208 4.112 4.320 0.000 0.000 0.220 319 A C 2.435 180.013 177.584 -0.011 0.000 1.177 319 A CA 2.318 54.352 52.037 -0.005 0.000 0.636 319 A CB -1.164 17.834 19.000 -0.004 0.000 0.815 319 A HN 0.538 nan 8.150 nan 0.000 0.449 320 T N -3.153 111.390 114.554 -0.017 0.000 3.107 320 T HA 0.333 4.683 4.350 0.000 0.000 0.249 320 T C 0.367 175.050 174.700 -0.028 0.000 1.096 320 T CA -0.318 61.768 62.100 -0.024 0.000 1.012 320 T CB -0.492 68.357 68.868 -0.031 0.000 0.977 320 T HN 0.023 nan 8.240 nan 0.000 0.527 321 L N 3.724 124.933 121.223 -0.024 0.000 2.540 321 L HA 0.308 4.649 4.340 0.000 0.000 0.276 321 L C -1.959 174.899 176.870 -0.020 0.000 1.212 321 L CA -1.604 53.222 54.840 -0.024 0.000 0.893 321 L CB 0.103 42.154 42.059 -0.013 0.000 1.138 321 L HN 0.142 nan 8.230 nan 0.000 0.491 322 P HA 0.139 nan 4.420 nan 0.000 0.275 322 P C -0.025 177.270 177.300 -0.008 0.000 1.228 322 P CA -0.365 62.724 63.100 -0.019 0.000 0.786 322 P CB 0.845 32.530 31.700 -0.025 0.000 0.927 323 A N 3.351 126.168 122.820 -0.005 0.000 2.076 323 A HA -0.215 4.105 4.320 0.000 0.000 0.220 323 A C 1.552 179.140 177.584 0.007 0.000 1.160 323 A CA 1.774 53.811 52.037 -0.000 0.000 0.653 323 A CB -1.441 17.558 19.000 -0.002 0.000 0.801 323 A HN 0.803 nan 8.150 nan 0.000 0.455 324 N N -1.341 117.364 118.700 0.009 0.000 2.461 324 N HA 0.175 4.915 4.740 0.000 0.000 0.188 324 N C 0.039 175.572 175.510 0.039 0.000 1.134 324 N CA -0.058 53.005 53.050 0.022 0.000 0.878 324 N CB 0.010 38.508 38.487 0.019 0.000 0.972 324 N HN 0.391 nan 8.380 nan 0.000 0.456 325 L N 2.080 123.321 121.223 0.029 0.000 2.319 325 L HA 0.410 4.750 4.340 0.000 0.000 0.281 325 L C -0.418 176.480 176.870 0.046 0.000 1.005 325 L CA -1.033 53.833 54.840 0.043 0.000 0.828 325 L CB 1.355 43.421 42.059 0.012 0.000 1.227 325 L HN 0.289 nan 8.230 nan 0.000 0.415 326 R N 2.997 123.542 120.500 0.075 0.000 2.589 326 R HA 0.657 4.997 4.340 0.000 0.000 0.293 326 R C -1.194 175.151 176.300 0.075 0.000 0.963 326 R CA -0.835 55.297 56.100 0.052 0.000 0.905 326 R CB 1.597 31.909 30.300 0.021 0.000 1.144 326 R HN 0.216 nan 8.270 nan 0.000 0.459 327 V N 2.774 122.716 119.914 0.047 0.000 2.521 327 V HA 0.058 4.178 4.120 0.000 0.000 0.286 327 V C 1.262 177.367 176.094 0.018 0.000 1.034 327 V CA 0.362 62.695 62.300 0.056 0.000 1.045 327 V CB 1.024 32.871 31.823 0.041 0.000 0.974 327 V HN 1.120 nan 8.190 nan 0.000 0.480 328 T N 0.547 115.114 114.554 0.022 0.000 2.969 328 T HA 0.250 4.600 4.350 0.000 0.000 0.250 328 T C 0.372 174.787 174.700 -0.475 0.000 1.021 328 T CA 0.176 62.159 62.100 -0.195 0.000 1.003 328 T CB 0.066 68.855 68.868 -0.132 0.000 1.040 328 T HN 0.704 nan 8.240 nan 0.000 0.492 329 H N -0.304 118.846 119.070 0.134 0.000 2.996 329 H HA 0.759 5.315 4.556 0.000 0.000 0.368 329 H C -1.268 174.107 175.328 0.078 0.000 1.185 329 H CA -0.875 55.255 56.048 0.137 0.000 1.160 329 H CB 1.990 31.913 29.762 0.270 0.000 1.820 329 H HN 0.014 nan 8.280 nan 0.000 0.547 330 K N 0.799 121.326 120.400 0.211 0.000 2.498 330 K HA 0.377 4.697 4.320 0.000 0.000 0.254 330 K C -0.770 175.909 176.600 0.131 0.000 0.933 330 K CA -0.770 55.595 56.287 0.130 0.000 0.806 330 K CB 2.731 35.292 32.500 0.101 0.000 1.301 330 K HN 0.524 nan 8.250 nan 0.000 0.432 331 S N 2.030 117.809 115.700 0.132 0.000 2.560 331 S HA 0.058 4.528 4.470 0.000 0.000 0.284 331 S C 0.772 175.470 174.600 0.163 0.000 1.327 331 S CA -0.331 57.985 58.200 0.194 0.000 1.055 331 S CB 0.369 63.780 63.200 0.352 0.000 0.868 331 S HN 0.502 nan 8.310 nan 0.000 0.506 332 L N 4.848 126.134 121.223 0.105 0.000 2.477 332 L HA 0.327 4.667 4.340 0.000 0.000 0.220 332 L C 1.460 178.443 176.870 0.188 0.000 1.106 332 L CA 0.914 55.809 54.840 0.092 0.000 0.851 332 L CB -0.954 41.121 42.059 0.028 0.000 0.994 332 L HN 0.707 nan 8.230 nan 0.000 0.462 333 F N 0.684 120.617 119.950 -0.028 0.000 2.128 333 F HA -0.093 4.434 4.527 0.000 0.000 0.295 333 F C 1.989 177.797 175.800 0.013 0.000 1.100 333 F CA 1.491 59.434 58.000 -0.095 0.000 1.260 333 F CB -0.427 38.369 39.000 -0.341 0.000 1.009 333 F HN 0.361 nan 8.300 nan 0.000 0.476 334 D N -3.443 117.134 120.400 0.296 0.000 2.510 334 D HA 0.216 4.856 4.640 0.000 0.000 0.234 334 D C 1.562 177.959 176.300 0.161 0.000 1.178 334 D CA 0.895 55.019 54.000 0.207 0.000 0.816 334 D CB 0.148 41.076 40.800 0.213 0.000 1.143 334 D HN 0.292 nan 8.370 nan 0.000 0.526 335 G N 0.526 109.427 108.800 0.169 0.000 2.175 335 G HA2 -0.277 3.684 3.960 0.000 0.000 0.244 335 G HA3 -0.277 3.684 3.960 0.000 0.000 0.244 335 G C 0.589 175.554 174.900 0.109 0.000 0.982 335 G CA 0.568 45.741 45.100 0.121 0.000 0.641 335 G HN 0.882 nan 8.290 nan 0.000 0.527 336 T N -0.961 113.674 114.554 0.135 0.000 2.802 336 T HA 0.547 4.897 4.350 0.000 0.000 0.305 336 T C 0.701 175.442 174.700 0.069 0.000 1.053 336 T CA -0.039 62.115 62.100 0.090 0.000 1.058 336 T CB 1.720 70.634 68.868 0.077 0.000 0.988 336 T HN 1.036 nan 8.240 nan 0.000 0.539 337 L N 1.919 123.164 121.223 0.037 0.000 2.453 337 L HA 0.232 4.572 4.340 0.000 0.000 0.272 337 L C 1.111 177.947 176.870 -0.057 0.000 1.182 337 L CA 0.618 55.477 54.840 0.031 0.000 0.858 337 L CB 0.388 42.482 42.059 0.059 0.000 1.120 337 L HN 0.747 nan 8.230 nan 0.000 0.474 338 Q N 3.185 122.939 119.800 -0.077 0.000 2.254 338 Q HA 0.376 4.716 4.340 0.000 0.000 0.259 338 Q C 0.101 175.854 176.000 -0.411 0.000 0.815 338 Q CA 0.555 56.136 55.803 -0.371 0.000 0.961 338 Q CB 1.494 30.047 28.738 -0.309 0.000 1.140 338 Q HN 0.803 nan 8.270 nan 0.000 0.502 339 G N 1.386 110.257 108.800 0.119 0.000 2.706 339 G HA2 0.665 4.625 3.960 0.000 0.000 0.297 339 G HA3 0.665 4.625 3.960 0.000 0.000 0.297 339 G C -1.027 174.095 174.900 0.371 0.000 1.403 339 G CA -0.521 44.835 45.100 0.426 0.000 0.954 339 G HN 0.098 nan 8.290 nan 0.000 0.500 340 I N -1.308 119.497 120.570 0.391 0.000 3.006 340 I HA 0.718 4.889 4.170 0.000 0.000 0.306 340 I C -1.713 174.593 176.117 0.315 0.000 1.250 340 I CA -1.185 60.278 61.300 0.273 0.000 0.996 340 I CB 2.986 41.085 38.000 0.164 0.000 1.261 340 I HN 0.545 nan 8.210 nan 0.000 0.442 341 H N 3.215 122.382 119.070 0.161 0.000 2.865 341 H HA 0.489 5.045 4.556 0.000 0.000 0.362 341 H C -1.161 174.227 175.328 0.101 0.000 1.114 341 H CA -0.754 55.397 56.048 0.172 0.000 1.208 341 H CB 2.486 32.314 29.762 0.110 0.000 1.727 341 H HN 0.569 nan 8.280 nan 0.000 0.534 342 R N 2.176 122.905 120.500 0.381 0.000 2.401 342 R HA 0.035 4.375 4.340 0.000 0.000 0.299 342 R C 1.155 177.653 176.300 0.330 0.000 1.064 342 R CA 0.488 56.752 56.100 0.274 0.000 1.000 342 R CB 0.508 30.903 30.300 0.158 0.000 0.973 342 R HN 0.820 nan 8.270 nan 0.000 0.438 343 T N -1.270 113.375 114.554 0.150 0.000 2.788 343 T HA -0.170 4.180 4.350 0.000 0.000 0.268 343 T C 1.139 175.877 174.700 0.063 0.000 1.044 343 T CA 1.489 63.628 62.100 0.065 0.000 1.139 343 T CB 0.009 68.894 68.868 0.028 0.000 0.867 343 T HN 0.636 nan 8.240 nan 0.000 0.454 344 D N 0.578 121.025 120.400 0.079 0.000 2.338 344 D HA 0.049 4.689 4.640 0.000 0.000 0.208 344 D C 0.817 177.170 176.300 0.088 0.000 0.997 344 D CA 0.301 54.342 54.000 0.068 0.000 0.880 344 D CB 0.196 41.026 40.800 0.050 0.000 0.980 344 D HN 0.267 nan 8.370 nan 0.000 0.509 345 K N 0.581 121.052 120.400 0.119 0.000 2.350 345 K HA 0.366 4.686 4.320 0.000 0.000 0.241 345 K C -2.622 174.080 176.600 0.170 0.000 0.994 345 K CA -1.902 54.457 56.287 0.120 0.000 0.839 345 K CB 2.159 34.714 32.500 0.092 0.000 1.244 345 K HN -0.145 nan 8.250 nan 0.000 0.443 346 P HA 0.199 nan 4.420 nan 0.000 0.225 346 P C -1.352 176.024 177.300 0.128 0.000 1.813 346 P CA -0.113 63.077 63.100 0.151 0.000 1.013 346 P CB -0.072 31.688 31.700 0.100 0.000 1.961 347 A N 2.693 125.558 122.820 0.075 0.000 2.459 347 A HA 0.765 5.085 4.320 0.000 0.000 0.296 347 A C -1.136 176.433 177.584 -0.024 0.000 1.039 347 A CA -0.527 51.558 52.037 0.080 0.000 0.698 347 A CB 1.313 20.347 19.000 0.056 0.000 1.261 347 A HN 0.274 nan 8.150 nan 0.000 0.405 348 F N 0.281 120.103 119.950 -0.213 0.000 2.645 348 F HA 0.900 5.427 4.527 0.000 0.000 0.310 348 F C -0.418 175.472 175.800 0.150 0.000 1.102 348 F CA -0.854 57.059 58.000 -0.145 0.000 0.952 348 F CB 1.265 40.105 39.000 -0.267 0.000 1.326 348 F HN 0.967 nan 8.300 nan 0.000 0.456 349 S N 1.229 116.938 115.700 0.015 0.000 2.579 349 S HA 0.819 5.289 4.470 0.000 0.000 0.272 349 S C -2.042 172.721 174.600 0.272 0.000 1.141 349 S CA -0.642 57.554 58.200 -0.008 0.000 0.843 349 S CB 2.220 65.405 63.200 -0.025 0.000 1.122 349 S HN 0.970 nan 8.310 nan 0.000 0.468 350 F N 1.312 121.179 119.950 -0.139 0.000 2.520 350 F HA 0.607 5.134 4.527 0.000 0.000 0.322 350 F C 1.028 176.446 175.800 -0.636 0.000 1.103 350 F CA -0.893 56.912 58.000 -0.326 0.000 0.926 350 F CB 2.510 41.378 39.000 -0.219 0.000 1.154 350 F HN 0.796 nan 8.300 nan 0.000 0.453 351 Q N 3.374 122.251 119.800 -1.538 0.000 2.096 351 Q HA 0.214 4.554 4.340 0.000 0.000 0.197 351 Q C 1.135 176.537 176.000 -0.997 0.000 0.964 351 Q CA 1.408 56.399 55.803 -1.353 0.000 0.838 351 Q CB -0.503 27.428 28.738 -1.346 0.000 0.906 351 Q HN 0.861 nan 8.270 nan 0.000 0.444 352 G N -0.688 107.363 108.800 -1.248 0.000 2.570 352 G HA2 0.068 4.028 3.960 0.000 0.000 0.276 352 G HA3 0.068 4.028 3.960 0.000 0.000 0.276 352 G C -0.818 174.050 174.900 -0.053 0.000 1.346 352 G CA -0.409 44.433 45.100 -0.429 0.000 1.034 352 G HN 0.456 nan 8.290 nan 0.000 0.512 353 H N 0.468 119.620 119.070 0.137 0.000 2.718 353 H HA 0.191 4.747 4.556 0.000 0.000 0.295 353 H C -1.574 173.860 175.328 0.178 0.000 1.051 353 H CA -1.354 54.775 56.048 0.135 0.000 1.260 353 H CB 2.333 32.147 29.762 0.086 0.000 1.403 353 H HN 0.214 nan 8.280 nan 0.000 0.488 354 P HA -0.182 nan 4.420 nan 0.000 0.218 354 P C 1.576 179.069 177.300 0.321 0.000 1.149 354 P CA 0.985 64.180 63.100 0.157 0.000 0.817 354 P CB 0.407 32.071 31.700 -0.060 0.000 0.785 355 E N 0.405 120.848 120.200 0.404 0.000 2.418 355 E HA -0.075 4.275 4.350 0.000 0.000 0.197 355 E C 1.093 177.798 176.600 0.174 0.000 1.026 355 E CA 1.063 57.661 56.400 0.329 0.000 0.862 355 E CB -0.792 29.105 29.700 0.328 0.000 0.799 355 E HN 0.077 nan 8.360 nan 0.000 0.518 356 A N 0.845 123.792 122.820 0.211 0.000 5.308 356 A HA -0.348 3.972 4.320 0.000 0.000 0.321 356 A C 0.901 178.551 177.584 0.111 0.000 1.849 356 A CA 2.522 54.661 52.037 0.171 0.000 0.713 356 A CB -2.022 17.096 19.000 0.197 0.000 1.360 356 A HN 1.020 nan 8.150 nan 0.000 0.384 357 S N -0.322 115.428 115.700 0.083 0.000 3.477 357 S HA -0.039 4.431 4.470 0.000 0.000 0.426 357 S C -1.790 172.820 174.600 0.017 0.000 0.874 357 S CA 1.040 59.259 58.200 0.032 0.000 1.341 357 S CB -0.898 62.312 63.200 0.017 0.000 0.917 357 S HN 1.122 nan 8.310 nan 0.000 0.607 358 P HA 0.835 nan 4.420 nan 0.000 0.286 358 P C 0.536 177.875 177.300 0.065 0.000 1.292 358 P CA 0.549 63.661 63.100 0.020 0.000 0.842 358 P CB 1.354 33.049 31.700 -0.008 0.000 1.207 359 G N -0.801 108.047 108.800 0.080 0.000 2.350 359 G HA2 0.100 4.060 3.960 0.000 0.000 0.529 359 G HA3 0.100 4.060 3.960 0.000 0.000 0.529 359 G C -3.231 171.758 174.900 0.149 0.000 1.297 359 G CA -0.892 44.269 45.100 0.102 0.000 0.995 359 G HN 0.507 nan 8.290 nan 0.000 0.546 360 P HA 0.287 nan 4.420 nan 0.000 0.269 360 P C 0.129 177.596 177.300 0.278 0.000 1.209 360 P CA 0.033 63.205 63.100 0.119 0.000 0.776 360 P CB 0.160 31.908 31.700 0.081 0.000 0.876 361 H N -0.286 118.824 119.070 0.066 0.000 2.526 361 H HA 0.019 4.576 4.556 0.000 0.000 0.274 361 H C 0.521 175.888 175.328 0.066 0.000 0.999 361 H CA -0.184 55.909 56.048 0.075 0.000 1.157 361 H CB 0.190 29.994 29.762 0.070 0.000 1.407 361 H HN 0.409 nan 8.280 nan 0.000 0.568 362 D N 1.456 121.959 120.400 0.172 0.000 2.190 362 D HA -0.154 4.486 4.640 0.000 0.000 0.200 362 D C 2.126 178.459 176.300 0.054 0.000 0.992 362 D CA 1.149 55.208 54.000 0.098 0.000 0.854 362 D CB -0.020 40.821 40.800 0.068 0.000 0.936 362 D HN 0.440 nan 8.370 nan 0.000 0.462 363 A N 0.425 123.270 122.820 0.043 0.000 2.123 363 A HA 0.302 4.622 4.320 0.000 0.000 0.214 363 A C 2.212 179.787 177.584 -0.016 0.000 1.152 363 A CA 1.053 53.038 52.037 -0.086 0.000 0.728 363 A CB -0.358 18.548 19.000 -0.156 0.000 0.814 363 A HN 0.166 nan 8.150 nan 0.000 0.464 364 A N 1.074 123.967 122.820 0.121 0.000 2.023 364 A HA -0.164 4.156 4.320 0.000 0.000 0.223 364 A C 0.014 177.760 177.584 0.270 0.000 1.180 364 A CA 2.174 54.364 52.037 0.253 0.000 0.659 364 A CB -1.590 17.499 19.000 0.147 0.000 0.817 364 A HN 0.450 nan 8.150 nan 0.000 0.466 365 P HA -0.086 nan 4.420 nan 0.000 0.222 365 P C 1.374 178.734 177.300 0.100 0.000 1.147 365 P CA 0.626 63.790 63.100 0.107 0.000 0.790 365 P CB -0.141 31.590 31.700 0.051 0.000 0.780 366 L N -2.443 118.796 121.223 0.026 0.000 2.081 366 L HA -0.201 4.139 4.340 0.000 0.000 0.212 366 L C 2.238 179.102 176.870 -0.009 0.000 1.080 366 L CA 1.620 56.449 54.840 -0.018 0.000 0.754 366 L CB -0.904 41.038 42.059 -0.195 0.000 0.893 366 L HN -0.096 nan 8.230 nan 0.000 0.433 367 F N 0.081 120.060 119.950 0.049 0.000 2.069 367 F HA -0.285 4.242 4.527 0.000 0.000 0.298 367 F C 2.413 178.266 175.800 0.088 0.000 1.113 367 F CA 1.772 59.829 58.000 0.096 0.000 1.214 367 F CB -0.643 38.438 39.000 0.135 0.000 0.978 367 F HN 0.146 nan 8.300 nan 0.000 0.474 368 D N -1.192 119.376 120.400 0.280 0.000 2.172 368 D HA -0.275 4.365 4.640 0.000 0.000 0.196 368 D C 1.991 178.338 176.300 0.078 0.000 0.999 368 D CA 1.894 55.983 54.000 0.149 0.000 0.856 368 D CB -0.629 40.239 40.800 0.114 0.000 0.934 368 D HN 0.404 nan 8.370 nan 0.000 0.453 369 H N -0.371 118.680 119.070 -0.032 0.000 2.423 369 H HA -0.104 4.452 4.556 0.000 0.000 0.297 369 H C 1.794 177.036 175.328 -0.145 0.000 1.075 369 H CA 0.955 56.901 56.048 -0.171 0.000 1.342 369 H CB -0.376 29.162 29.762 -0.373 0.000 1.395 369 H HN 0.006 nan 8.280 nan 0.000 0.530 370 F N 1.177 120.910 119.950 -0.361 0.000 2.026 370 F HA -0.194 4.333 4.527 0.000 0.000 0.296 370 F C 2.120 177.759 175.800 -0.268 0.000 1.133 370 F CA 1.225 59.076 58.000 -0.247 0.000 1.188 370 F CB -0.996 37.952 39.000 -0.087 0.000 0.968 370 F HN 0.166 nan 8.300 nan 0.000 0.476 371 I N 0.952 121.387 120.570 -0.225 0.000 2.229 371 I HA -0.337 3.834 4.170 0.000 0.000 0.250 371 I C 2.369 178.253 176.117 -0.388 0.000 1.096 371 I CA 1.618 62.672 61.300 -0.411 0.000 1.358 371 I CB -1.527 36.361 38.000 -0.186 0.000 1.047 371 I HN 0.378 nan 8.210 nan 0.000 0.422 372 E N 0.128 120.163 120.200 -0.275 0.000 2.106 372 E HA -0.168 4.182 4.350 0.000 0.000 0.192 372 E C 2.403 178.853 176.600 -0.249 0.000 0.984 372 E CA 0.783 57.052 56.400 -0.219 0.000 0.806 372 E CB -0.079 29.524 29.700 -0.162 0.000 0.750 372 E HN 0.460 nan 8.360 nan 0.000 0.458 373 L N 0.536 121.555 121.223 -0.340 0.000 2.093 373 L HA -0.140 4.200 4.340 0.000 0.000 0.208 373 L C 2.336 179.083 176.870 -0.205 0.000 1.085 373 L CA 0.763 55.457 54.840 -0.243 0.000 0.755 373 L CB -0.229 41.696 42.059 -0.223 0.000 0.904 373 L HN 0.176 nan 8.230 nan 0.000 0.435 374 I N -0.450 119.897 120.570 -0.372 0.000 2.286 374 I HA -0.237 3.933 4.170 0.000 0.000 0.245 374 I C 2.419 178.384 176.117 -0.254 0.000 1.104 374 I CA 1.154 62.224 61.300 -0.383 0.000 1.397 374 I CB -0.217 37.367 38.000 -0.694 0.000 1.072 374 I HN 0.273 nan 8.210 nan 0.000 0.417 375 E N 0.596 120.601 120.200 -0.325 0.000 2.058 375 E HA -0.320 4.030 4.350 0.000 0.000 0.194 375 E C 2.178 178.752 176.600 -0.042 0.000 0.997 375 E CA 1.527 57.831 56.400 -0.160 0.000 0.801 375 E CB -0.165 29.461 29.700 -0.123 0.000 0.746 375 E HN 0.502 nan 8.360 nan 0.000 0.450 376 Q N 0.199 119.972 119.800 -0.044 0.000 2.170 376 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 376 Q C 1.997 178.029 176.000 0.053 0.000 0.976 376 Q CA 1.374 57.179 55.803 0.003 0.000 0.858 376 Q CB -0.292 28.445 28.738 -0.001 0.000 0.907 376 Q HN 0.417 nan 8.270 nan 0.000 0.433 377 Y N 0.920 121.185 120.300 -0.059 0.000 2.293 377 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 377 Y C 1.961 177.852 175.900 -0.014 0.000 1.137 377 Y CA 1.442 59.523 58.100 -0.030 0.000 1.202 377 Y CB 0.104 38.544 38.460 -0.035 0.000 0.990 377 Y HN 0.030 nan 8.280 nan 0.000 0.537 378 R N -0.017 120.515 120.500 0.052 0.000 2.193 378 R HA -0.071 4.269 4.340 0.000 0.000 0.213 378 R C 2.238 178.521 176.300 -0.029 0.000 1.055 378 R CA 0.932 57.034 56.100 0.003 0.000 0.995 378 R CB -0.078 30.275 30.300 0.089 0.000 0.893 378 R HN 0.245 nan 8.270 nan 0.000 0.459 379 K N -0.147 120.243 120.400 -0.018 0.000 2.097 379 K HA -0.032 4.288 4.320 0.000 0.000 0.205 379 K C 0.469 177.042 176.600 -0.045 0.000 1.050 379 K CA 0.973 57.250 56.287 -0.017 0.000 0.938 379 K CB 0.207 32.703 32.500 -0.005 0.000 0.718 379 K HN 0.046 nan 8.250 nan 0.000 0.442 380 T N 0.000 114.505 114.554 -0.081 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.032 62.100 -0.114 0.000 1.349 380 T CB 0.000 68.810 68.868 -0.096 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658