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 1ce8_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 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 K N 5.589 125.994 120.400 0.009 0.000 2.231 3 K HA 0.460 4.780 4.320 0.000 0.000 0.275 3 K C -0.080 176.528 176.600 0.014 0.000 1.105 3 K CA -0.359 55.934 56.287 0.010 0.000 0.931 3 K CB 1.140 33.645 32.500 0.008 0.000 1.296 3 K HN 0.534 nan 8.250 nan 0.000 0.446 4 S N 1.425 117.136 115.700 0.018 0.000 2.603 4 S HA 0.588 5.058 4.470 0.000 0.000 0.268 4 S C -0.261 174.354 174.600 0.026 0.000 1.317 4 S CA -0.635 57.582 58.200 0.028 0.000 1.012 4 S CB 1.260 64.481 63.200 0.036 0.000 0.926 4 S HN 0.685 nan 8.310 nan 0.000 0.539 5 A N 1.152 123.993 122.820 0.035 0.000 2.604 5 A HA 0.776 5.096 4.320 0.000 0.000 0.295 5 A C -1.707 175.894 177.584 0.028 0.000 1.067 5 A CA -0.683 51.367 52.037 0.022 0.000 0.683 5 A CB 1.248 20.252 19.000 0.006 0.000 1.281 5 A HN 0.846 nan 8.150 nan 0.000 0.407 6 L N 1.031 122.255 121.223 0.002 0.000 2.513 6 L HA 0.856 5.196 4.340 0.000 0.000 0.261 6 L C -2.090 174.754 176.870 -0.044 0.000 0.945 6 L CA -0.509 54.308 54.840 -0.039 0.000 0.848 6 L CB 1.959 44.003 42.059 -0.025 0.000 1.334 6 L HN 0.976 nan 8.230 nan 0.000 0.407 7 L N 5.577 126.776 121.223 -0.040 0.000 2.313 7 L HA 0.887 5.227 4.340 0.000 0.000 0.283 7 L C -1.457 175.443 176.870 0.050 0.000 1.013 7 L CA -0.300 54.543 54.840 0.005 0.000 0.816 7 L CB 1.943 43.998 42.059 -0.006 0.000 1.236 7 L HN 0.477 nan 8.230 nan 0.000 0.419 8 V N 5.967 125.900 119.914 0.032 0.000 2.588 8 V HA 0.482 4.602 4.120 0.000 0.000 0.304 8 V C 0.045 176.175 176.094 0.059 0.000 1.042 8 V CA -0.641 61.682 62.300 0.039 0.000 0.877 8 V CB 1.537 33.363 31.823 0.004 0.000 0.996 8 V HN 0.686 nan 8.190 nan 0.000 0.425 9 L N 2.251 123.530 121.223 0.092 0.000 2.375 9 L HA 0.482 4.822 4.340 0.000 0.000 0.268 9 L C 1.633 178.541 176.870 0.063 0.000 1.058 9 L CA -0.486 54.404 54.840 0.084 0.000 0.803 9 L CB 1.314 43.451 42.059 0.130 0.000 1.212 9 L HN 0.691 nan 8.230 nan 0.000 0.451 10 E N 0.861 121.099 120.200 0.064 0.000 2.114 10 E HA -0.294 4.056 4.350 0.000 0.000 0.199 10 E C 1.182 177.812 176.600 0.050 0.000 1.008 10 E CA 2.034 58.472 56.400 0.063 0.000 0.810 10 E CB 0.021 29.764 29.700 0.072 0.000 0.739 10 E HN 0.786 nan 8.360 nan 0.000 0.456 11 D N -0.947 119.484 120.400 0.052 0.000 2.384 11 D HA -0.099 4.541 4.640 0.000 0.000 0.222 11 D C 1.325 177.641 176.300 0.027 0.000 0.976 11 D CA 1.247 55.271 54.000 0.040 0.000 0.915 11 D CB -0.010 40.816 40.800 0.043 0.000 0.896 11 D HN 0.325 nan 8.370 nan 0.000 0.523 12 G N -0.981 107.835 108.800 0.027 0.000 2.217 12 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 12 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 12 G C 0.487 175.380 174.900 -0.012 0.000 0.990 12 G CA 0.314 45.421 45.100 0.011 0.000 0.627 12 G HN 0.500 nan 8.290 nan 0.000 0.522 13 T N 2.251 116.799 114.554 -0.011 0.000 2.902 13 T HA 0.431 4.781 4.350 0.000 0.000 0.301 13 T C 0.362 174.988 174.700 -0.122 0.000 1.012 13 T CA 0.641 62.686 62.100 -0.092 0.000 1.151 13 T CB 0.767 69.597 68.868 -0.062 0.000 0.946 13 T HN 0.509 nan 8.240 nan 0.000 0.542 14 Q N 2.064 121.690 119.800 -0.290 0.000 2.312 14 Q HA 0.529 4.869 4.340 0.000 0.000 0.263 14 Q C -1.247 174.407 176.000 -0.577 0.000 0.995 14 Q CA -0.600 55.011 55.803 -0.319 0.000 0.853 14 Q CB 1.700 30.290 28.738 -0.247 0.000 1.300 14 Q HN 0.546 nan 8.270 nan 0.000 0.448 15 F N 1.776 121.523 119.950 -0.339 0.000 2.434 15 F HA 0.276 4.803 4.527 0.000 0.000 0.355 15 F C -0.044 175.550 175.800 -0.342 0.000 1.115 15 F CA -0.782 57.069 58.000 -0.248 0.000 1.010 15 F CB 1.072 39.992 39.000 -0.133 0.000 1.234 15 F HN 0.424 nan 8.300 nan 0.000 0.439 16 H N 2.518 121.637 119.070 0.081 0.000 2.604 16 H HA 0.642 5.198 4.556 0.000 0.000 0.306 16 H C 0.357 175.709 175.328 0.041 0.000 1.075 16 H CA -0.191 55.883 56.048 0.042 0.000 1.357 16 H CB 1.348 31.111 29.762 0.003 0.000 1.426 16 H HN 0.868 nan 8.280 nan 0.000 0.470 17 G N 2.179 111.045 108.800 0.111 0.000 2.896 17 G HA2 0.345 4.305 3.960 0.000 0.000 0.247 17 G HA3 0.345 4.305 3.960 0.000 0.000 0.247 17 G C -1.014 173.912 174.900 0.042 0.000 1.187 17 G CA -0.888 44.252 45.100 0.065 0.000 0.837 17 G HN 0.508 nan 8.290 nan 0.000 0.559 18 R N -0.196 120.315 120.500 0.019 0.000 2.534 18 R HA 0.677 5.018 4.340 0.000 0.000 0.301 18 R C -0.257 176.044 176.300 0.001 0.000 0.961 18 R CA -0.391 55.715 56.100 0.011 0.000 0.871 18 R CB 1.608 31.911 30.300 0.006 0.000 1.170 18 R HN 0.737 nan 8.270 nan 0.000 0.446 19 A N 5.137 127.960 122.820 0.004 0.000 2.492 19 A HA 0.255 4.575 4.320 0.000 0.000 0.254 19 A C 0.855 178.439 177.584 -0.000 0.000 1.091 19 A CA -0.349 51.688 52.037 0.001 0.000 0.768 19 A CB -0.319 18.683 19.000 0.004 0.000 1.028 19 A HN 0.916 nan 8.150 nan 0.000 0.498 20 I N -0.071 120.497 120.570 -0.003 0.000 4.338 20 I HA 0.480 4.650 4.170 0.000 0.000 0.329 20 I C 0.642 176.764 176.117 0.009 0.000 1.378 20 I CA 0.153 61.453 61.300 -0.000 0.000 1.170 20 I CB 0.294 38.288 38.000 -0.010 0.000 1.206 20 I HN 0.554 nan 8.210 nan 0.000 0.432 21 G N 1.171 109.975 108.800 0.007 0.000 3.264 21 G HA2 0.764 4.724 3.960 0.000 0.000 0.168 21 G HA3 0.764 4.724 3.960 0.000 0.000 0.168 21 G C -0.562 174.343 174.900 0.008 0.000 1.145 21 G CA -0.155 44.954 45.100 0.014 0.000 0.855 21 G HN 0.288 nan 8.290 nan 0.000 0.629 22 A N -0.864 121.959 122.820 0.004 0.000 2.327 22 A HA 0.614 4.934 4.320 0.000 0.000 0.255 22 A C 0.480 178.063 177.584 -0.002 0.000 1.099 22 A CA 0.243 52.279 52.037 -0.001 0.000 0.801 22 A CB -0.108 18.889 19.000 -0.006 0.000 1.062 22 A HN 0.566 nan 8.150 nan 0.000 0.496 23 T N 0.050 114.602 114.554 -0.003 0.000 2.909 23 T HA 0.656 5.007 4.350 0.000 0.000 0.286 23 T C 0.584 175.282 174.700 -0.003 0.000 1.002 23 T CA 0.716 62.815 62.100 -0.002 0.000 1.074 23 T CB 1.245 70.113 68.868 0.000 0.000 0.984 23 T HN 1.989 nan 8.240 nan 0.000 0.495 24 G N 1.370 110.169 108.800 -0.002 0.000 2.270 24 G HA2 0.324 4.284 3.960 0.000 0.000 0.268 24 G HA3 0.324 4.284 3.960 0.000 0.000 0.268 24 G C -0.749 174.148 174.900 -0.004 0.000 1.312 24 G CA -0.266 44.832 45.100 -0.002 0.000 1.050 24 G HN 1.228 nan 8.290 nan 0.000 0.474 25 S N -0.912 114.785 115.700 -0.006 0.000 2.599 25 S HA 0.997 5.467 4.470 0.000 0.000 0.294 25 S C -0.245 174.343 174.600 -0.020 0.000 1.094 25 S CA 0.505 58.698 58.200 -0.011 0.000 0.931 25 S CB 1.991 65.188 63.200 -0.005 0.000 1.093 25 S HN 2.502 nan 8.310 nan 0.000 0.488 26 A N 1.287 124.086 122.820 -0.035 0.000 2.422 26 A HA 0.797 5.117 4.320 0.000 0.000 0.302 26 A C -1.203 176.326 177.584 -0.091 0.000 1.041 26 A CA -0.779 51.225 52.037 -0.055 0.000 0.708 26 A CB 1.610 20.577 19.000 -0.055 0.000 1.257 26 A HN 1.235 nan 8.150 nan 0.000 0.414 27 V N 1.002 120.830 119.914 -0.142 0.000 2.638 27 V HA 0.927 5.047 4.120 0.000 0.000 0.306 27 V C 0.450 176.211 176.094 -0.556 0.000 1.052 27 V CA 0.294 62.432 62.300 -0.269 0.000 0.885 27 V CB 1.311 33.033 31.823 -0.170 0.000 0.999 27 V HN 1.815 nan 8.190 nan 0.000 0.424 28 G N 2.758 111.122 108.800 -0.726 0.000 2.342 28 G HA2 0.461 4.421 3.960 0.000 0.000 0.297 28 G HA3 0.461 4.421 3.960 0.000 0.000 0.297 28 G C -1.656 172.944 174.900 -0.501 0.000 1.313 28 G CA -0.645 43.919 45.100 -0.894 0.000 0.830 28 G HN 0.728 nan 8.290 nan 0.000 0.506 29 E N -0.461 119.621 120.200 -0.197 0.000 2.331 29 E HA 0.485 4.836 4.350 0.000 0.000 0.272 29 E C -0.314 176.266 176.600 -0.032 0.000 1.036 29 E CA -0.504 55.899 56.400 0.005 0.000 0.864 29 E CB 1.297 31.076 29.700 0.131 0.000 1.035 29 E HN 0.278 nan 8.360 nan 0.000 0.408 30 V N 5.302 125.203 119.914 -0.023 0.000 2.439 30 V HA 0.335 4.455 4.120 0.000 0.000 0.282 30 V C 0.258 176.332 176.094 -0.034 0.000 1.039 30 V CA -0.470 61.803 62.300 -0.045 0.000 0.913 30 V CB 0.847 32.638 31.823 -0.053 0.000 0.983 30 V HN 0.565 nan 8.190 nan 0.000 0.460 31 V N 2.357 122.219 119.914 -0.087 0.000 3.141 31 V HA 0.854 4.974 4.120 0.000 0.000 0.312 31 V C -0.944 175.089 176.094 -0.101 0.000 1.157 31 V CA -1.029 61.163 62.300 -0.181 0.000 1.041 31 V CB 2.130 33.667 31.823 -0.477 0.000 1.071 31 V HN 0.796 nan 8.190 nan 0.000 0.441 32 F N 0.749 120.622 119.950 -0.128 0.000 2.551 32 F HA 0.809 5.336 4.527 0.000 0.000 0.316 32 F C -0.856 174.965 175.800 0.036 0.000 1.089 32 F CA -0.980 56.978 58.000 -0.069 0.000 0.915 32 F CB 1.811 40.765 39.000 -0.077 0.000 1.186 32 F HN 0.681 nan 8.300 nan 0.000 0.456 33 N N 1.907 120.739 118.700 0.221 0.000 2.410 33 N HA 0.182 4.922 4.740 0.000 0.000 0.287 33 N C 0.058 175.730 175.510 0.270 0.000 1.044 33 N CA -0.119 53.070 53.050 0.231 0.000 0.881 33 N CB 2.157 40.733 38.487 0.148 0.000 1.405 33 N HN 0.923 nan 8.380 nan 0.000 0.490 34 T N -0.676 114.061 114.554 0.304 0.000 3.219 34 T HA 0.137 4.487 4.350 0.000 0.000 0.249 34 T C 0.395 175.213 174.700 0.198 0.000 1.099 34 T CA -0.146 62.108 62.100 0.257 0.000 0.988 34 T CB -0.305 68.727 68.868 0.272 0.000 0.999 34 T HN 0.243 nan 8.240 nan 0.000 0.550 35 S N 2.032 117.842 115.700 0.183 0.000 2.481 35 S HA 0.250 4.720 4.470 0.000 0.000 0.282 35 S C 1.171 175.844 174.600 0.121 0.000 1.243 35 S CA -0.320 57.962 58.200 0.138 0.000 1.078 35 S CB 0.151 63.428 63.200 0.129 0.000 0.916 35 S HN 0.471 nan 8.310 nan 0.000 0.495 36 M N 2.466 122.089 119.600 0.038 0.000 2.562 36 M HA -0.007 4.473 4.480 0.000 0.000 0.257 36 M C 0.836 177.083 176.300 -0.088 0.000 1.099 36 M CA 0.499 55.729 55.300 -0.117 0.000 1.099 36 M CB -0.340 32.051 32.600 -0.348 0.000 1.427 36 M HN 0.682 nan 8.290 nan 0.000 0.489 37 T N -4.247 110.312 114.554 0.008 0.000 2.864 37 T HA 0.652 5.002 4.350 0.000 0.000 0.299 37 T C 0.527 175.231 174.700 0.007 0.000 1.166 37 T CA -0.129 61.983 62.100 0.019 0.000 1.007 37 T CB 2.004 70.849 68.868 -0.037 0.000 1.219 37 T HN 0.262 nan 8.240 nan 0.000 0.506 38 G N 0.629 109.362 108.800 -0.111 0.000 2.132 38 G HA2 -0.314 3.647 3.960 0.000 0.000 0.228 38 G HA3 -0.314 3.647 3.960 0.000 0.000 0.228 38 G C 0.466 175.249 174.900 -0.195 0.000 1.000 38 G CA 0.803 45.790 45.100 -0.189 0.000 0.693 38 G HN 1.482 nan 8.290 nan 0.000 0.515 39 Y N -1.095 119.182 120.300 -0.038 0.000 2.193 39 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 39 Y C 2.446 178.297 175.900 -0.081 0.000 1.166 39 Y CA 2.067 60.136 58.100 -0.051 0.000 1.181 39 Y CB -0.637 37.802 38.460 -0.035 0.000 0.976 39 Y HN 0.449 nan 8.280 nan 0.000 0.520 40 Q N 0.649 120.131 119.800 -0.529 0.000 2.084 40 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 40 Q C 1.905 177.810 176.000 -0.158 0.000 0.978 40 Q CA 2.019 57.638 55.803 -0.307 0.000 0.844 40 Q CB -0.048 28.402 28.738 -0.479 0.000 0.898 40 Q HN 0.673 nan 8.270 nan 0.000 0.426 41 E N 0.418 120.510 120.200 -0.180 0.000 2.085 41 E HA -0.187 4.164 4.350 0.000 0.000 0.194 41 E C 1.866 178.472 176.600 0.010 0.000 0.994 41 E CA 1.461 57.812 56.400 -0.082 0.000 0.801 41 E CB -0.092 29.547 29.700 -0.101 0.000 0.743 41 E HN 0.410 nan 8.360 nan 0.000 0.453 42 I N 0.350 120.927 120.570 0.011 0.000 2.179 42 I HA -0.280 3.890 4.170 0.000 0.000 0.242 42 I C 2.077 178.236 176.117 0.069 0.000 1.088 42 I CA 0.988 62.337 61.300 0.081 0.000 1.357 42 I CB -0.155 37.852 38.000 0.011 0.000 1.051 42 I HN 0.116 nan 8.210 nan 0.000 0.409 43 L N 0.192 121.427 121.223 0.019 0.000 2.127 43 L HA -0.204 4.137 4.340 0.000 0.000 0.211 43 L C 2.387 179.335 176.870 0.130 0.000 1.089 43 L CA 1.837 56.702 54.840 0.042 0.000 0.757 43 L CB -0.899 41.204 42.059 0.072 0.000 0.899 43 L HN 0.437 nan 8.230 nan 0.000 0.434 44 T N -4.814 109.825 114.554 0.142 0.000 3.129 44 T HA -0.001 4.349 4.350 0.000 0.000 0.251 44 T C 0.558 175.418 174.700 0.267 0.000 1.117 44 T CA -0.343 61.873 62.100 0.193 0.000 1.034 44 T CB -0.269 68.676 68.868 0.127 0.000 0.968 44 T HN 0.020 nan 8.240 nan 0.000 0.526 45 D N 2.845 123.406 120.400 0.268 0.000 2.325 45 D HA 0.215 4.855 4.640 0.000 0.000 0.251 45 D C -1.621 174.785 176.300 0.178 0.000 1.196 45 D CA -2.573 51.553 54.000 0.210 0.000 0.866 45 D CB 1.835 42.805 40.800 0.283 0.000 1.101 45 D HN 0.014 nan 8.370 nan 0.000 0.476 46 P HA -0.085 nan 4.420 nan 0.000 0.219 46 P C 1.243 178.448 177.300 -0.159 0.000 1.146 46 P CA 0.664 63.454 63.100 -0.517 0.000 0.808 46 P CB 0.268 31.572 31.700 -0.660 0.000 0.779 47 S N -1.635 113.990 115.700 -0.125 0.000 2.440 47 S HA -0.161 4.309 4.470 0.000 0.000 0.238 47 S C 1.071 175.558 174.600 -0.189 0.000 1.010 47 S CA 1.046 59.145 58.200 -0.169 0.000 0.972 47 S CB -1.024 62.017 63.200 -0.265 0.000 0.774 47 S HN 0.244 nan 8.310 nan 0.000 0.501 48 Y N 1.467 121.819 120.300 0.086 0.000 2.462 48 Y HA 0.333 4.883 4.550 0.000 0.000 0.293 48 Y C 1.235 177.203 175.900 0.114 0.000 1.195 48 Y CA -0.675 57.482 58.100 0.096 0.000 1.276 48 Y CB -0.378 38.133 38.460 0.084 0.000 1.082 48 Y HN 0.037 nan 8.280 nan 0.000 0.514 49 S N 1.181 117.015 115.700 0.224 0.000 2.549 49 S HA 0.105 4.576 4.470 0.000 0.000 0.286 49 S C 0.869 175.581 174.600 0.188 0.000 1.314 49 S CA -0.177 58.158 58.200 0.224 0.000 1.062 49 S CB 0.058 63.380 63.200 0.204 0.000 0.865 49 S HN 0.652 nan 8.310 nan 0.000 0.498 50 R N 0.997 121.591 120.500 0.157 0.000 3.963 50 R HA -0.152 4.188 4.340 0.000 0.000 0.394 50 R C -0.498 175.831 176.300 0.049 0.000 1.131 50 R CA 0.918 57.089 56.100 0.117 0.000 1.059 50 R CB -2.179 28.265 30.300 0.240 0.000 1.614 50 R HN 0.739 nan 8.270 nan 0.000 0.546 51 Q N 0.568 120.418 119.800 0.084 0.000 2.345 51 Q HA 0.613 4.954 4.340 0.000 0.000 0.268 51 Q C -0.346 175.653 176.000 -0.003 0.000 1.054 51 Q CA -0.862 54.975 55.803 0.057 0.000 0.835 51 Q CB 2.200 31.043 28.738 0.175 0.000 1.339 51 Q HN 0.114 nan 8.270 nan 0.000 0.447 52 I N 2.193 122.727 120.570 -0.060 0.000 2.312 52 I HA 0.211 4.382 4.170 0.000 0.000 0.290 52 I C -0.616 175.436 176.117 -0.108 0.000 1.008 52 I CA -0.759 60.488 61.300 -0.089 0.000 1.226 52 I CB 1.377 39.311 38.000 -0.110 0.000 1.371 52 I HN 0.263 nan 8.210 nan 0.000 0.468 53 V N 5.792 125.621 119.914 -0.141 0.000 2.406 53 V HA 0.277 4.397 4.120 0.000 0.000 0.272 53 V C 0.333 176.336 176.094 -0.151 0.000 1.043 53 V CA -0.330 61.852 62.300 -0.197 0.000 0.915 53 V CB 1.175 32.791 31.823 -0.345 0.000 0.988 53 V HN 0.686 nan 8.190 nan 0.000 0.466 54 T N 6.731 121.214 114.554 -0.119 0.000 2.829 54 T HA 0.654 5.004 4.350 0.000 0.000 0.282 54 T C -0.295 174.382 174.700 -0.039 0.000 0.990 54 T CA -0.373 61.672 62.100 -0.093 0.000 1.028 54 T CB 1.117 69.935 68.868 -0.084 0.000 0.951 54 T HN 0.348 nan 8.240 nan 0.000 0.460 55 L N 2.761 123.957 121.223 -0.046 0.000 2.307 55 L HA 0.362 4.703 4.340 0.000 0.000 0.284 55 L C 1.908 178.781 176.870 0.004 0.000 1.023 55 L CA -0.749 54.097 54.840 0.010 0.000 0.810 55 L CB 1.679 43.749 42.059 0.017 0.000 1.231 55 L HN 0.868 nan 8.230 nan 0.000 0.423 56 T N -0.839 113.756 114.554 0.069 0.000 2.942 56 T HA -0.127 4.223 4.350 0.000 0.000 0.265 56 T C 0.570 175.279 174.700 0.014 0.000 1.062 56 T CA 0.510 62.622 62.100 0.021 0.000 1.139 56 T CB -0.206 68.696 68.868 0.057 0.000 0.883 56 T HN 0.325 nan 8.240 nan 0.000 0.468 57 Y N 4.936 125.228 120.300 -0.014 0.000 2.496 57 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 57 Y C -1.540 174.316 175.900 -0.074 0.000 1.080 57 Y CA -3.074 55.013 58.100 -0.020 0.000 1.355 57 Y CB 1.001 39.477 38.460 0.026 0.000 1.193 57 Y HN -0.028 nan 8.280 nan 0.000 0.523 58 P HA -0.208 nan 4.420 nan 0.000 0.215 58 P C -0.303 176.517 177.300 -0.800 0.000 1.157 58 P CA 1.680 64.262 63.100 -0.865 0.000 0.874 58 P CB 0.101 31.336 31.700 -0.774 0.000 0.790 59 H N 0.043 118.728 119.070 -0.641 0.000 2.640 59 H HA 0.253 4.809 4.556 0.000 0.000 0.297 59 H C 0.087 175.369 175.328 -0.077 0.000 1.073 59 H CA -0.364 55.560 56.048 -0.208 0.000 1.305 59 H CB 0.435 30.178 29.762 -0.032 0.000 1.404 59 H HN 0.038 nan 8.280 nan 0.000 0.459 60 I N 1.798 122.315 120.570 -0.089 0.000 2.382 60 I HA 0.221 4.391 4.170 0.000 0.000 0.286 60 I C 1.213 177.050 176.117 -0.466 0.000 1.002 60 I CA -0.153 60.953 61.300 -0.324 0.000 1.135 60 I CB 1.196 39.004 38.000 -0.319 0.000 1.288 60 I HN 0.926 nan 8.210 nan 0.000 0.448 61 G N 5.260 113.604 108.800 -0.761 0.000 2.175 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.182 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.182 61 G C 0.796 175.687 174.900 -0.014 0.000 1.003 61 G CA -0.262 44.591 45.100 -0.412 0.000 0.666 61 G HN 0.473 nan 8.290 nan 0.000 0.506 62 N N 0.165 118.894 118.700 0.049 0.000 2.258 62 N HA -0.097 4.643 4.740 0.000 0.000 0.187 62 N C 2.158 177.728 175.510 0.100 0.000 1.012 62 N CA 2.066 55.166 53.050 0.083 0.000 0.870 62 N CB -0.079 38.475 38.487 0.111 0.000 0.977 62 N HN 1.186 nan 8.380 nan 0.000 0.434 63 V N -4.328 115.687 119.914 0.168 0.000 3.085 63 V HA 0.589 4.709 4.120 0.000 0.000 0.345 63 V C 1.109 177.238 176.094 0.058 0.000 1.397 63 V CA 0.002 62.355 62.300 0.087 0.000 1.165 63 V CB -0.070 31.775 31.823 0.036 0.000 1.153 63 V HN 0.265 nan 8.190 nan 0.000 0.495 64 G N 1.731 110.595 108.800 0.106 0.000 2.574 64 G HA2 -0.117 3.843 3.960 0.000 0.000 0.286 64 G HA3 -0.117 3.843 3.960 0.000 0.000 0.286 64 G C 0.207 175.113 174.900 0.011 0.000 1.212 64 G CA 1.200 46.334 45.100 0.057 0.000 0.979 64 G HN 2.046 nan 8.290 nan 0.000 0.557 65 T N -2.451 112.048 114.554 -0.092 0.000 2.802 65 T HA 0.662 5.012 4.350 0.000 0.000 0.311 65 T C -0.843 173.756 174.700 -0.167 0.000 1.405 65 T CA 0.174 62.135 62.100 -0.232 0.000 1.016 65 T CB 1.874 70.459 68.868 -0.471 0.000 1.352 65 T HN 2.374 nan 8.240 nan 0.000 0.498 66 N N -1.117 117.471 118.700 -0.186 0.000 2.710 66 N HA 0.422 5.162 4.740 0.000 0.000 0.257 66 N C -0.419 175.061 175.510 -0.050 0.000 1.327 66 N CA -0.869 52.129 53.050 -0.087 0.000 0.861 66 N CB 0.973 39.403 38.487 -0.096 0.000 1.532 66 N HN 0.350 nan 8.380 nan 0.000 0.499 67 D N 0.475 120.892 120.400 0.028 0.000 2.149 67 D HA -0.136 4.504 4.640 0.000 0.000 0.198 67 D C 1.832 178.156 176.300 0.040 0.000 0.990 67 D CA 1.900 55.941 54.000 0.068 0.000 0.839 67 D CB -0.578 40.281 40.800 0.098 0.000 0.948 67 D HN 0.701 nan 8.370 nan 0.000 0.460 68 A N 0.819 123.647 122.820 0.013 0.000 2.019 68 A HA -0.158 4.162 4.320 0.000 0.000 0.219 68 A C 1.265 178.772 177.584 -0.128 0.000 1.164 68 A CA 1.329 53.357 52.037 -0.015 0.000 0.644 68 A CB -0.144 18.863 19.000 0.012 0.000 0.805 68 A HN 0.010 nan 8.150 nan 0.000 0.449 69 D N 0.392 120.697 120.400 -0.158 0.000 2.336 69 D HA 0.129 4.769 4.640 0.000 0.000 0.228 69 D C -0.175 176.048 176.300 -0.128 0.000 1.120 69 D CA 0.151 54.027 54.000 -0.206 0.000 0.839 69 D CB 0.098 40.722 40.800 -0.293 0.000 0.932 69 D HN 0.589 nan 8.370 nan 0.000 0.509 70 E N 0.699 120.878 120.200 -0.036 0.000 2.175 70 E HA 0.168 4.518 4.350 0.000 0.000 0.278 70 E C 0.385 177.017 176.600 0.053 0.000 0.969 70 E CA -0.337 56.083 56.400 0.033 0.000 0.796 70 E CB 1.508 31.273 29.700 0.109 0.000 1.104 70 E HN -0.095 nan 8.360 nan 0.000 0.395 71 E N 1.466 121.704 120.200 0.062 0.000 2.423 71 E HA 0.102 4.452 4.350 0.000 0.000 0.198 71 E C -0.461 176.195 176.600 0.095 0.000 1.038 71 E CA -0.066 56.370 56.400 0.060 0.000 1.011 71 E CB 0.386 30.107 29.700 0.035 0.000 1.118 71 E HN 0.520 nan 8.360 nan 0.000 0.451 72 S N -2.016 113.770 115.700 0.143 0.000 2.707 72 S HA 0.034 4.504 4.470 0.000 0.000 0.270 72 S C 0.862 175.586 174.600 0.205 0.000 1.031 72 S CA -0.002 58.310 58.200 0.187 0.000 0.866 72 S CB 0.443 63.794 63.200 0.250 0.000 1.114 72 S HN -0.049 nan 8.310 nan 0.000 0.465 73 S N 0.674 116.503 115.700 0.215 0.000 2.419 73 S HA 0.026 4.496 4.470 0.000 0.000 0.235 73 S C 0.703 175.401 174.600 0.163 0.000 1.019 73 S CA 1.361 59.666 58.200 0.175 0.000 0.982 73 S CB -0.970 62.317 63.200 0.146 0.000 0.789 73 S HN 1.035 nan 8.310 nan 0.000 0.490 74 Q N -0.860 119.021 119.800 0.135 0.000 2.831 74 Q HA 0.701 5.041 4.340 0.000 0.000 0.322 74 Q C -1.633 174.313 176.000 -0.091 0.000 0.923 74 Q CA -1.179 54.648 55.803 0.039 0.000 0.767 74 Q CB 1.552 30.231 28.738 -0.099 0.000 1.469 74 Q HN -0.047 nan 8.270 nan 0.000 0.496 75 V N 2.176 121.998 119.914 -0.152 0.000 2.389 75 V HA 0.067 4.187 4.120 0.000 0.000 0.264 75 V C 0.389 176.373 176.094 -0.182 0.000 1.049 75 V CA -0.086 62.133 62.300 -0.134 0.000 0.932 75 V CB 0.241 31.937 31.823 -0.212 0.000 1.011 75 V HN 0.728 nan 8.190 nan 0.000 0.475 76 H N 3.107 122.234 119.070 0.094 0.000 2.562 76 H HA 0.256 4.812 4.556 0.000 0.000 0.267 76 H C 1.358 176.756 175.328 0.117 0.000 0.959 76 H CA 0.649 56.766 56.048 0.115 0.000 1.204 76 H CB 0.559 30.405 29.762 0.139 0.000 1.430 76 H HN 0.684 nan 8.280 nan 0.000 0.545 77 A N 1.322 124.252 122.820 0.184 0.000 2.511 77 A HA -0.027 4.293 4.320 0.000 0.000 0.242 77 A C 1.394 179.010 177.584 0.054 0.000 1.069 77 A CA -0.084 52.017 52.037 0.107 0.000 0.763 77 A CB 0.537 19.534 19.000 -0.005 0.000 1.001 77 A HN 0.220 nan 8.150 nan 0.000 0.498 78 Q N 1.069 120.892 119.800 0.039 0.000 2.172 78 Q HA 0.221 4.561 4.340 0.000 0.000 0.200 78 Q C 0.833 176.816 176.000 -0.027 0.000 0.964 78 Q CA 1.685 57.489 55.803 0.001 0.000 0.855 78 Q CB 0.120 28.839 28.738 -0.030 0.000 0.918 78 Q HN 1.060 nan 8.270 nan 0.000 0.444 79 G N -1.234 107.541 108.800 -0.042 0.000 2.623 79 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 79 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 79 G C -2.306 172.555 174.900 -0.066 0.000 1.437 79 G CA -0.627 44.443 45.100 -0.051 0.000 0.798 79 G HN 0.077 nan 8.290 nan 0.000 0.488 80 L N 0.232 121.417 121.223 -0.064 0.000 2.408 80 L HA 0.851 5.191 4.340 0.000 0.000 0.268 80 L C -1.154 175.663 176.870 -0.088 0.000 0.986 80 L CA -0.853 53.940 54.840 -0.077 0.000 0.820 80 L CB 2.325 44.351 42.059 -0.054 0.000 1.303 80 L HN 0.429 nan 8.230 nan 0.000 0.411 81 V N 6.474 126.323 119.914 -0.109 0.000 2.443 81 V HA 0.586 4.706 4.120 0.000 0.000 0.293 81 V C -0.067 175.951 176.094 -0.127 0.000 1.021 81 V CA -0.329 61.896 62.300 -0.125 0.000 0.848 81 V CB 1.251 32.975 31.823 -0.165 0.000 0.998 81 V HN 0.799 nan 8.190 nan 0.000 0.424 82 I N 1.842 122.339 120.570 -0.122 0.000 3.174 82 I HA 0.738 4.908 4.170 0.000 0.000 0.313 82 I C 0.673 176.706 176.117 -0.139 0.000 1.155 82 I CA -1.014 60.205 61.300 -0.135 0.000 0.977 82 I CB 2.405 40.320 38.000 -0.141 0.000 1.248 82 I HN 0.399 nan 8.210 nan 0.000 0.453 83 R N 1.443 121.838 120.500 -0.176 0.000 2.075 83 R HA 0.261 4.601 4.340 0.000 0.000 0.220 83 R C -0.489 175.703 176.300 -0.180 0.000 1.118 83 R CA 1.426 57.416 56.100 -0.183 0.000 0.986 83 R CB -0.063 30.093 30.300 -0.240 0.000 0.884 83 R HN 0.890 nan 8.270 nan 0.000 0.439 84 D N -0.733 119.536 120.400 -0.218 0.000 2.936 84 D HA 0.235 4.875 4.640 0.000 0.000 0.238 84 D C -1.911 174.352 176.300 -0.063 0.000 1.248 84 D CA -0.622 53.292 54.000 -0.143 0.000 0.903 84 D CB 1.242 41.919 40.800 -0.205 0.000 1.544 84 D HN 0.045 nan 8.370 nan 0.000 0.543 85 L N 5.696 126.903 121.223 -0.025 0.000 2.255 85 L HA 0.597 4.937 4.340 0.000 0.000 0.289 85 L C -2.306 174.580 176.870 0.028 0.000 1.046 85 L CA -1.593 53.234 54.840 -0.022 0.000 0.816 85 L CB 0.707 42.745 42.059 -0.035 0.000 1.197 85 L HN 0.271 nan 8.230 nan 0.000 0.427 86 P HA -0.041 nan 4.420 nan 0.000 0.269 86 P C 0.764 178.065 177.300 0.002 0.000 1.217 86 P CA -0.377 62.739 63.100 0.026 0.000 0.783 86 P CB 0.793 32.480 31.700 -0.022 0.000 0.898 87 L N 1.083 122.302 121.223 -0.007 0.000 2.079 87 L HA -0.040 4.300 4.340 0.000 0.000 0.210 87 L C 1.358 178.228 176.870 0.000 0.000 1.081 87 L CA 1.745 56.583 54.840 -0.003 0.000 0.752 87 L CB -1.087 40.968 42.059 -0.008 0.000 0.896 87 L HN 0.519 nan 8.230 nan 0.000 0.433 88 I N -5.623 114.945 120.570 -0.003 0.000 3.006 88 I HA 0.702 4.872 4.170 0.000 0.000 0.306 88 I C -0.617 175.505 176.117 0.009 0.000 1.250 88 I CA -1.150 60.154 61.300 0.006 0.000 0.996 88 I CB 1.836 39.841 38.000 0.009 0.000 1.261 88 I HN -0.252 nan 8.210 nan 0.000 0.442 89 A N 2.145 124.977 122.820 0.020 0.000 2.310 89 A HA 0.749 5.069 4.320 0.000 0.000 0.299 89 A C -0.028 177.573 177.584 0.029 0.000 1.147 89 A CA -0.374 51.681 52.037 0.029 0.000 0.818 89 A CB 0.972 19.992 19.000 0.034 0.000 1.096 89 A HN 0.773 nan 8.150 nan 0.000 0.495 90 S N 2.531 118.252 115.700 0.034 0.000 2.312 90 S HA 0.426 4.896 4.470 0.000 0.000 0.173 90 S C -1.076 173.557 174.600 0.056 0.000 1.488 90 S CA -0.689 57.536 58.200 0.042 0.000 1.239 90 S CB -0.431 62.790 63.200 0.035 0.000 1.215 90 S HN 0.852 nan 8.310 nan 0.000 0.438 91 N N 2.549 121.280 118.700 0.052 0.000 2.516 91 N HA 0.138 4.878 4.740 0.000 0.000 0.268 91 N C 0.586 176.120 175.510 0.040 0.000 1.096 91 N CA -0.577 52.505 53.050 0.053 0.000 0.954 91 N CB 0.887 39.355 38.487 -0.030 0.000 1.676 91 N HN 0.373 nan 8.380 nan 0.000 0.490 92 F N 3.470 123.443 119.950 0.038 0.000 2.236 92 F HA 0.007 4.534 4.527 0.000 0.000 0.302 92 F C 1.611 177.441 175.800 0.051 0.000 1.073 92 F CA 1.039 59.065 58.000 0.044 0.000 1.336 92 F CB -0.133 38.895 39.000 0.047 0.000 1.040 92 F HN 0.405 nan 8.300 nan 0.000 0.507 93 R N 0.515 120.533 120.500 -0.804 0.000 2.240 93 R HA -0.006 4.335 4.340 0.000 0.000 0.203 93 R C 0.403 176.557 176.300 -0.245 0.000 1.011 93 R CA 0.386 56.124 56.100 -0.602 0.000 1.007 93 R CB -0.698 29.152 30.300 -0.750 0.000 0.911 93 R HN 0.320 nan 8.270 nan 0.000 0.468 94 N N 1.145 119.746 118.700 -0.164 0.000 2.458 94 N HA -0.071 4.669 4.740 0.000 0.000 0.258 94 N C 0.756 176.247 175.510 -0.032 0.000 1.219 94 N CA 0.626 53.627 53.050 -0.082 0.000 0.902 94 N CB 1.060 39.524 38.487 -0.037 0.000 1.076 94 N HN 0.047 nan 8.380 nan 0.000 0.455 95 T N -0.274 114.272 114.554 -0.014 0.000 2.959 95 T HA 0.233 4.583 4.350 0.000 0.000 0.254 95 T C 0.133 174.861 174.700 0.048 0.000 1.003 95 T CA -0.313 61.801 62.100 0.023 0.000 0.950 95 T CB -0.077 68.812 68.868 0.036 0.000 1.090 95 T HN 0.621 nan 8.240 nan 0.000 0.503 96 E N 1.840 122.069 120.200 0.049 0.000 2.388 96 E HA 0.213 4.563 4.350 0.000 0.000 0.289 96 E C -1.617 175.028 176.600 0.075 0.000 0.944 96 E CA -0.812 55.637 56.400 0.083 0.000 0.792 96 E CB 1.431 31.221 29.700 0.151 0.000 1.239 96 E HN 0.395 nan 8.360 nan 0.000 0.412 97 D N 3.919 124.364 120.400 0.075 0.000 2.400 97 D HA -0.068 4.572 4.640 0.000 0.000 0.238 97 D C 1.248 177.608 176.300 0.099 0.000 1.157 97 D CA -0.401 53.639 54.000 0.067 0.000 0.889 97 D CB 1.317 42.148 40.800 0.052 0.000 1.199 97 D HN 0.414 nan 8.370 nan 0.000 0.436 98 L N 2.506 123.775 121.223 0.076 0.000 1.978 98 L HA -0.272 4.068 4.340 0.000 0.000 0.218 98 L C 2.607 179.564 176.870 0.145 0.000 1.075 98 L CA 2.369 57.267 54.840 0.097 0.000 0.767 98 L CB -1.316 40.746 42.059 0.006 0.000 0.890 98 L HN 0.684 nan 8.230 nan 0.000 0.434 99 S N -1.464 114.287 115.700 0.085 0.000 2.372 99 S HA -0.252 4.218 4.470 0.000 0.000 0.227 99 S C 2.106 176.765 174.600 0.098 0.000 1.044 99 S CA 1.878 60.123 58.200 0.075 0.000 1.050 99 S CB -0.448 62.778 63.200 0.042 0.000 0.901 99 S HN 0.686 nan 8.310 nan 0.000 0.447 100 S N -0.252 115.514 115.700 0.110 0.000 2.356 100 S HA -0.089 4.382 4.470 0.000 0.000 0.223 100 S C 1.543 176.237 174.600 0.156 0.000 1.032 100 S CA 1.360 59.625 58.200 0.107 0.000 1.005 100 S CB -0.691 62.566 63.200 0.096 0.000 0.867 100 S HN 0.712 nan 8.310 nan 0.000 0.449 101 Y N 2.342 122.688 120.300 0.078 0.000 2.114 101 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 101 Y C 1.914 177.922 175.900 0.179 0.000 1.165 101 Y CA 1.444 59.623 58.100 0.133 0.000 1.148 101 Y CB -0.494 38.024 38.460 0.098 0.000 0.972 101 Y HN 0.154 nan 8.280 nan 0.000 0.504 102 L N -0.266 121.089 121.223 0.220 0.000 2.056 102 L HA -0.225 4.115 4.340 0.000 0.000 0.207 102 L C 2.500 179.398 176.870 0.047 0.000 1.078 102 L CA 1.637 56.543 54.840 0.110 0.000 0.749 102 L CB -0.525 41.600 42.059 0.111 0.000 0.901 102 L HN 0.115 nan 8.230 nan 0.000 0.433 103 K N 0.011 120.439 120.400 0.047 0.000 2.097 103 K HA -0.214 4.106 4.320 0.000 0.000 0.206 103 K C 2.249 178.835 176.600 -0.023 0.000 1.049 103 K CA 1.308 57.604 56.287 0.014 0.000 0.933 103 K CB -0.107 32.406 32.500 0.021 0.000 0.717 103 K HN 0.200 nan 8.250 nan 0.000 0.442 104 R N 0.125 120.602 120.500 -0.038 0.000 2.096 104 R HA -0.143 4.198 4.340 0.000 0.000 0.235 104 R C 1.411 177.549 176.300 -0.271 0.000 1.127 104 R CA 1.521 57.542 56.100 -0.132 0.000 0.968 104 R CB -0.186 30.035 30.300 -0.133 0.000 0.861 104 R HN 0.363 nan 8.270 nan 0.000 0.440 105 H N 0.301 119.230 119.070 -0.235 0.000 2.539 105 H HA 0.087 4.643 4.556 0.000 0.000 0.267 105 H C 0.074 175.321 175.328 -0.134 0.000 0.982 105 H CA 0.244 56.155 56.048 -0.229 0.000 1.146 105 H CB 0.145 29.703 29.762 -0.340 0.000 1.382 105 H HN 0.354 nan 8.280 nan 0.000 0.577 106 N N 0.946 119.626 118.700 -0.034 0.000 2.758 106 N HA -0.164 4.577 4.740 0.000 0.000 0.248 106 N C -0.762 174.746 175.510 -0.004 0.000 1.076 106 N CA 0.264 53.298 53.050 -0.025 0.000 0.696 106 N CB -0.971 37.492 38.487 -0.040 0.000 0.979 106 N HN 0.253 nan 8.380 nan 0.000 0.550 107 I N 1.198 121.774 120.570 0.010 0.000 2.336 107 I HA 0.252 4.422 4.170 0.000 0.000 0.292 107 I C 1.017 177.135 176.117 0.002 0.000 0.991 107 I CA -0.581 60.725 61.300 0.009 0.000 1.227 107 I CB 1.529 39.541 38.000 0.021 0.000 1.366 107 I HN -0.248 nan 8.210 nan 0.000 0.466 108 V N 5.844 125.753 119.914 -0.008 0.000 2.530 108 V HA 0.625 4.745 4.120 0.000 0.000 0.282 108 V C 0.535 176.618 176.094 -0.018 0.000 1.048 108 V CA -0.256 62.036 62.300 -0.012 0.000 0.997 108 V CB 1.045 32.857 31.823 -0.019 0.000 0.987 108 V HN 0.937 nan 8.190 nan 0.000 0.477 109 A N 5.786 128.596 122.820 -0.017 0.000 2.549 109 A HA 0.889 5.209 4.320 0.000 0.000 0.297 109 A C -1.136 176.431 177.584 -0.029 0.000 1.061 109 A CA -0.526 51.494 52.037 -0.027 0.000 0.690 109 A CB 1.678 20.667 19.000 -0.018 0.000 1.287 109 A HN 0.851 nan 8.150 nan 0.000 0.402 110 I N 0.733 121.277 120.570 -0.043 0.000 2.689 110 I HA 0.834 5.004 4.170 0.000 0.000 0.299 110 I C -0.198 175.888 176.117 -0.050 0.000 1.059 110 I CA -0.694 60.583 61.300 -0.038 0.000 1.055 110 I CB 1.999 39.978 38.000 -0.035 0.000 1.243 110 I HN 1.003 nan 8.210 nan 0.000 0.425 111 A N 3.766 126.563 122.820 -0.039 0.000 2.437 111 A HA 0.684 5.004 4.320 0.000 0.000 0.292 111 A C -0.593 176.969 177.584 -0.037 0.000 1.173 111 A CA -0.169 51.837 52.037 -0.052 0.000 0.785 111 A CB 0.989 19.959 19.000 -0.051 0.000 1.351 111 A HN 0.844 nan 8.150 nan 0.000 0.431 112 D N -1.631 118.739 120.400 -0.050 0.000 3.017 112 D HA -0.162 4.478 4.640 0.000 0.000 0.220 112 D C -0.121 176.173 176.300 -0.010 0.000 1.141 112 D CA 1.702 55.682 54.000 -0.032 0.000 0.848 112 D CB -2.126 38.666 40.800 -0.014 0.000 1.102 112 D HN 0.869 nan 8.370 nan 0.000 0.427 113 I N -3.273 117.286 120.570 -0.018 0.000 2.910 113 I HA 0.525 4.695 4.170 0.000 0.000 0.310 113 I C 0.296 176.417 176.117 0.006 0.000 1.043 113 I CA -0.877 60.445 61.300 0.037 0.000 1.053 113 I CB 1.322 39.365 38.000 0.073 0.000 1.242 113 I HN -0.307 nan 8.210 nan 0.000 0.452 114 D N 2.469 122.917 120.400 0.080 0.000 2.508 114 D HA 0.056 4.696 4.640 0.000 0.000 0.224 114 D C 1.292 177.592 176.300 -0.000 0.000 1.171 114 D CA 0.300 54.325 54.000 0.041 0.000 1.006 114 D CB 0.433 41.284 40.800 0.085 0.000 1.073 114 D HN 0.806 nan 8.370 nan 0.000 0.513 115 T N 0.663 115.156 114.554 -0.101 0.000 2.849 115 T HA -0.228 4.122 4.350 0.000 0.000 0.270 115 T C 1.855 176.453 174.700 -0.170 0.000 1.066 115 T CA 0.818 62.814 62.100 -0.173 0.000 1.130 115 T CB 0.025 68.790 68.868 -0.170 0.000 0.864 115 T HN 0.329 nan 8.240 nan 0.000 0.481 116 R N 1.523 121.947 120.500 -0.127 0.000 2.075 116 R HA 0.011 4.351 4.340 0.000 0.000 0.232 116 R C 2.595 178.821 176.300 -0.124 0.000 1.126 116 R CA 1.441 57.454 56.100 -0.144 0.000 0.963 116 R CB -0.238 29.993 30.300 -0.115 0.000 0.858 116 R HN 0.518 nan 8.270 nan 0.000 0.435 117 K N 0.334 120.714 120.400 -0.034 0.000 2.057 117 K HA -0.176 4.144 4.320 0.000 0.000 0.207 117 K C 2.013 178.647 176.600 0.057 0.000 1.049 117 K CA 1.452 57.763 56.287 0.040 0.000 0.931 117 K CB -0.184 32.410 32.500 0.156 0.000 0.714 117 K HN 0.196 nan 8.250 nan 0.000 0.440 118 L N 1.381 122.603 121.223 -0.001 0.000 2.027 118 L HA -0.100 4.240 4.340 0.000 0.000 0.206 118 L C 1.962 178.715 176.870 -0.196 0.000 1.074 118 L CA 2.024 56.770 54.840 -0.156 0.000 0.745 118 L CB -0.935 40.789 42.059 -0.558 0.000 0.898 118 L HN 0.183 nan 8.230 nan 0.000 0.433 119 T N 0.015 114.380 114.554 -0.314 0.000 2.652 119 T HA -0.181 4.169 4.350 0.000 0.000 0.267 119 T C 1.995 176.362 174.700 -0.555 0.000 1.039 119 T CA 1.613 63.337 62.100 -0.628 0.000 1.153 119 T CB -0.239 68.142 68.868 -0.812 0.000 0.863 119 T HN 0.338 nan 8.240 nan 0.000 0.428 120 R N 0.352 120.639 120.500 -0.354 0.000 2.103 120 R HA -0.084 4.257 4.340 0.000 0.000 0.242 120 R C 2.412 178.616 176.300 -0.159 0.000 1.142 120 R CA 1.112 57.064 56.100 -0.247 0.000 0.960 120 R CB -0.819 29.389 30.300 -0.154 0.000 0.858 120 R HN 0.281 nan 8.270 nan 0.000 0.439 121 L N 1.178 122.346 121.223 -0.092 0.000 2.017 121 L HA -0.126 4.214 4.340 0.000 0.000 0.208 121 L C 2.127 178.988 176.870 -0.015 0.000 1.073 121 L CA 1.553 56.383 54.840 -0.017 0.000 0.745 121 L CB -0.505 41.593 42.059 0.065 0.000 0.894 121 L HN 0.099 nan 8.230 nan 0.000 0.432 122 L N -0.677 120.528 121.223 -0.029 0.000 2.017 122 L HA -0.217 4.123 4.340 0.000 0.000 0.208 122 L C 2.832 179.688 176.870 -0.023 0.000 1.073 122 L CA 1.691 56.560 54.840 0.048 0.000 0.745 122 L CB -0.583 41.590 42.059 0.191 0.000 0.894 122 L HN 0.332 nan 8.230 nan 0.000 0.432 123 R N 0.026 120.389 120.500 -0.229 0.000 2.080 123 R HA -0.184 4.156 4.340 0.000 0.000 0.236 123 R C 2.206 178.462 176.300 -0.074 0.000 1.137 123 R CA 1.612 57.417 56.100 -0.492 0.000 0.943 123 R CB -0.065 29.948 30.300 -0.479 0.000 0.846 123 R HN 0.288 nan 8.270 nan 0.000 0.431 124 E N 0.491 120.665 120.200 -0.044 0.000 2.072 124 E HA -0.126 4.224 4.350 0.000 0.000 0.190 124 E C 1.596 178.234 176.600 0.063 0.000 0.982 124 E CA 1.327 57.741 56.400 0.022 0.000 0.803 124 E CB 0.096 29.792 29.700 -0.007 0.000 0.755 124 E HN 0.359 nan 8.360 nan 0.000 0.453 125 K N -0.495 119.942 120.400 0.061 0.000 2.358 125 K HA 0.226 4.546 4.320 0.000 0.000 0.200 125 K C 0.490 177.151 176.600 0.102 0.000 1.030 125 K CA 0.404 56.734 56.287 0.072 0.000 1.097 125 K CB 1.210 33.742 32.500 0.054 0.000 0.862 125 K HN 0.172 nan 8.250 nan 0.000 0.534 126 G N 1.361 110.251 108.800 0.150 0.000 2.796 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.571 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.571 126 G C -0.292 174.702 174.900 0.156 0.000 1.370 126 G CA -0.751 44.470 45.100 0.203 0.000 0.856 126 G HN 0.302 nan 8.290 nan 0.000 0.538 127 A N 0.034 122.951 122.820 0.160 0.000 2.586 127 A HA 0.474 4.794 4.320 0.000 0.000 0.231 127 A C 0.700 178.337 177.584 0.088 0.000 1.055 127 A CA 1.729 53.834 52.037 0.114 0.000 0.756 127 A CB 0.176 19.221 19.000 0.075 0.000 0.988 127 A HN 1.034 nan 8.150 nan 0.000 0.509 128 Q N 0.637 120.485 119.800 0.081 0.000 2.353 128 Q HA 0.247 4.588 4.340 0.000 0.000 0.275 128 Q C -1.265 174.781 176.000 0.076 0.000 1.029 128 Q CA -0.996 54.855 55.803 0.079 0.000 0.848 128 Q CB 1.838 30.620 28.738 0.073 0.000 1.390 128 Q HN 0.875 nan 8.270 nan 0.000 0.401 129 N N -0.028 118.735 118.700 0.106 0.000 2.493 129 N HA 0.660 5.400 4.740 0.000 0.000 0.275 129 N C -0.325 175.203 175.510 0.031 0.000 1.186 129 N CA 0.084 53.191 53.050 0.095 0.000 0.978 129 N CB 1.503 40.152 38.487 0.270 0.000 1.184 129 N HN 0.738 nan 8.380 nan 0.000 0.487 130 G N -1.413 107.357 108.800 -0.050 0.000 2.687 130 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 130 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 130 G C -1.679 173.173 174.900 -0.080 0.000 1.420 130 G CA -0.369 44.708 45.100 -0.039 0.000 0.796 130 G HN 0.656 nan 8.290 nan 0.000 0.485 131 C N 0.415 119.688 119.300 -0.045 0.000 2.535 131 C HA 0.784 5.244 4.460 0.000 0.000 0.319 131 C C -0.651 174.316 174.990 -0.038 0.000 1.171 131 C CA -0.702 58.286 59.018 -0.049 0.000 1.394 131 C CB -0.313 27.413 27.740 -0.023 0.000 1.990 131 C HN 0.584 nan 8.230 nan 0.000 0.466 132 I N 6.435 126.977 120.570 -0.047 0.000 2.354 132 I HA 0.492 4.663 4.170 0.000 0.000 0.292 132 I C -0.303 175.799 176.117 -0.025 0.000 0.989 132 I CA -0.281 60.996 61.300 -0.038 0.000 1.188 132 I CB 1.320 39.292 38.000 -0.046 0.000 1.342 132 I HN 0.521 nan 8.210 nan 0.000 0.457 133 I N 6.030 126.591 120.570 -0.015 0.000 2.410 133 I HA 0.555 4.725 4.170 0.000 0.000 0.286 133 I C -0.184 175.933 176.117 0.000 0.000 1.009 133 I CA -0.490 60.807 61.300 -0.005 0.000 1.111 133 I CB 1.802 39.804 38.000 0.003 0.000 1.262 133 I HN 0.576 nan 8.210 nan 0.000 0.443 134 A N 4.972 127.792 122.820 0.000 0.000 2.319 134 A HA 0.968 5.288 4.320 0.000 0.000 0.310 134 A C -0.072 177.515 177.584 0.006 0.000 1.152 134 A CA -0.334 51.705 52.037 0.003 0.000 0.783 134 A CB 1.307 20.306 19.000 -0.001 0.000 1.184 134 A HN 0.937 nan 8.150 nan 0.000 0.474 135 G N 0.866 109.672 108.800 0.010 0.000 2.315 135 G HA2 0.352 4.312 3.960 0.000 0.000 0.294 135 G HA3 0.352 4.312 3.960 0.000 0.000 0.294 135 G C -0.264 174.644 174.900 0.013 0.000 1.300 135 G CA -0.023 45.083 45.100 0.010 0.000 0.843 135 G HN 0.343 nan 8.290 nan 0.000 0.527 136 D N -0.013 120.394 120.400 0.011 0.000 2.177 136 D HA -0.108 4.532 4.640 0.000 0.000 0.189 136 D C 0.810 177.119 176.300 0.014 0.000 1.002 136 D CA 1.667 55.673 54.000 0.011 0.000 0.845 136 D CB 0.065 40.870 40.800 0.008 0.000 0.960 136 D HN 0.336 nan 8.370 nan 0.000 0.447 137 N N 0.376 119.085 118.700 0.015 0.000 2.716 137 N HA 0.243 4.983 4.740 0.000 0.000 0.253 137 N C -2.692 172.832 175.510 0.023 0.000 1.170 137 N CA -0.865 52.196 53.050 0.018 0.000 0.807 137 N CB 2.023 40.518 38.487 0.013 0.000 1.183 137 N HN -0.079 nan 8.380 nan 0.000 0.524 138 P HA 0.016 nan 4.420 nan 0.000 0.267 138 P C -0.659 176.662 177.300 0.036 0.000 1.209 138 P CA 0.011 63.131 63.100 0.032 0.000 0.763 138 P CB 0.560 32.282 31.700 0.036 0.000 0.816 139 D N 2.472 122.888 120.400 0.027 0.000 2.352 139 D HA 0.280 4.920 4.640 0.000 0.000 0.245 139 D C 1.203 177.520 176.300 0.028 0.000 1.224 139 D CA -0.199 53.817 54.000 0.027 0.000 0.879 139 D CB 0.819 41.631 40.800 0.020 0.000 1.057 139 D HN 0.276 nan 8.370 nan 0.000 0.491 140 A N 4.248 127.091 122.820 0.038 0.000 1.865 140 A HA -0.096 4.224 4.320 0.000 0.000 0.217 140 A C 2.143 179.742 177.584 0.025 0.000 1.191 140 A CA 1.836 53.894 52.037 0.035 0.000 0.623 140 A CB -0.881 18.154 19.000 0.059 0.000 0.826 140 A HN 0.648 nan 8.150 nan 0.000 0.444 141 A N -1.015 121.820 122.820 0.025 0.000 1.978 141 A HA -0.075 4.245 4.320 0.000 0.000 0.220 141 A C 2.095 179.692 177.584 0.021 0.000 1.170 141 A CA 1.834 53.884 52.037 0.021 0.000 0.636 141 A CB -0.509 18.502 19.000 0.019 0.000 0.810 141 A HN 0.573 nan 8.150 nan 0.000 0.448 142 L N -0.711 120.525 121.223 0.021 0.000 2.072 142 L HA 0.073 4.413 4.340 0.000 0.000 0.205 142 L C 2.699 179.581 176.870 0.021 0.000 1.079 142 L CA 1.891 56.743 54.840 0.020 0.000 0.752 142 L CB -0.832 41.239 42.059 0.019 0.000 0.906 142 L HN 0.330 nan 8.230 nan 0.000 0.436 143 A N -0.927 121.903 122.820 0.017 0.000 1.930 143 A HA -0.171 4.149 4.320 0.000 0.000 0.217 143 A C 2.207 179.803 177.584 0.020 0.000 1.175 143 A CA 1.649 53.694 52.037 0.013 0.000 0.627 143 A CB -0.872 18.131 19.000 0.005 0.000 0.815 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 L N -0.194 121.042 121.223 0.022 0.000 2.042 144 L HA -0.164 4.176 4.340 0.000 0.000 0.210 144 L C 2.281 179.173 176.870 0.037 0.000 1.076 144 L CA 2.610 57.467 54.840 0.028 0.000 0.749 144 L CB -0.518 41.555 42.059 0.024 0.000 0.893 144 L HN 0.408 nan 8.230 nan 0.000 0.432 145 E N 0.190 120.411 120.200 0.034 0.000 2.077 145 E HA -0.229 4.121 4.350 0.000 0.000 0.193 145 E C 2.187 178.819 176.600 0.054 0.000 0.989 145 E CA 1.587 58.011 56.400 0.040 0.000 0.800 145 E CB -0.125 29.594 29.700 0.033 0.000 0.746 145 E HN 0.481 nan 8.360 nan 0.000 0.452 146 K N -0.354 120.075 120.400 0.050 0.000 2.097 146 K HA -0.036 4.284 4.320 0.000 0.000 0.206 146 K C 2.065 178.720 176.600 0.092 0.000 1.049 146 K CA 1.060 57.386 56.287 0.064 0.000 0.933 146 K CB -0.138 32.385 32.500 0.039 0.000 0.717 146 K HN 0.143 nan 8.250 nan 0.000 0.442 147 A N 1.358 124.219 122.820 0.068 0.000 1.969 147 A HA -0.111 4.209 4.320 0.000 0.000 0.218 147 A C 2.009 179.679 177.584 0.143 0.000 1.169 147 A CA 1.025 53.113 52.037 0.085 0.000 0.635 147 A CB -0.211 18.818 19.000 0.049 0.000 0.810 147 A HN 0.160 nan 8.150 nan 0.000 0.445 148 R N -0.882 119.684 120.500 0.109 0.000 2.093 148 R HA 0.040 4.380 4.340 0.000 0.000 0.224 148 R C 2.265 178.623 176.300 0.098 0.000 1.101 148 R CA 1.032 57.189 56.100 0.095 0.000 0.979 148 R CB -0.250 30.088 30.300 0.063 0.000 0.877 148 R HN 0.483 nan 8.270 nan 0.000 0.441 149 A N 0.616 123.500 122.820 0.108 0.000 2.119 149 A HA -0.044 4.276 4.320 0.000 0.000 0.216 149 A C 0.585 178.248 177.584 0.130 0.000 1.152 149 A CA -0.118 51.976 52.037 0.094 0.000 0.708 149 A CB -0.251 18.802 19.000 0.087 0.000 0.805 149 A HN 0.223 nan 8.150 nan 0.000 0.460 150 F N 1.752 121.717 119.950 0.025 0.000 2.578 150 F HA 0.273 4.800 4.527 0.000 0.000 0.376 150 F C -1.240 174.579 175.800 0.030 0.000 1.085 150 F CA -2.304 55.713 58.000 0.029 0.000 1.260 150 F CB 0.858 39.877 39.000 0.031 0.000 1.095 150 F HN 0.004 nan 8.300 nan 0.000 0.573 151 P HA 0.123 nan 4.420 nan 0.000 0.223 151 P C 0.188 177.171 177.300 -0.528 0.000 1.151 151 P CA 1.364 64.156 63.100 -0.514 0.000 0.787 151 P CB -0.271 31.168 31.700 -0.435 0.000 0.788 152 G N -0.725 107.517 108.800 -0.930 0.000 2.663 152 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 152 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 152 G C -0.245 174.556 174.900 -0.165 0.000 1.246 152 G CA -0.634 44.293 45.100 -0.289 0.000 0.795 152 G HN 0.081 nan 8.290 nan 0.000 0.627 153 L N 1.036 122.320 121.223 0.102 0.000 2.477 153 L HA 0.256 4.596 4.340 0.000 0.000 0.220 153 L C 1.628 178.659 176.870 0.267 0.000 1.106 153 L CA 0.263 55.220 54.840 0.194 0.000 0.851 153 L CB -0.713 41.528 42.059 0.302 0.000 0.994 153 L HN 0.672 nan 8.230 nan 0.000 0.462 154 N N 0.180 119.019 118.700 0.231 0.000 2.447 154 N HA 0.233 4.973 4.740 0.000 0.000 0.263 154 N C 1.084 176.668 175.510 0.123 0.000 1.226 154 N CA 0.760 53.984 53.050 0.289 0.000 0.906 154 N CB 0.236 38.819 38.487 0.159 0.000 1.060 154 N HN 0.332 nan 8.380 nan 0.000 0.468 155 G N 3.218 112.054 108.800 0.060 0.000 2.160 155 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 155 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 155 G C -0.027 174.847 174.900 -0.043 0.000 1.008 155 G CA 0.053 45.134 45.100 -0.031 0.000 0.724 155 G HN 0.586 nan 8.290 nan 0.000 0.514 156 M N 1.362 120.944 119.600 -0.031 0.000 2.101 156 M HA 0.394 4.874 4.480 0.000 0.000 0.340 156 M C -0.778 175.499 176.300 -0.039 0.000 1.057 156 M CA -0.809 54.480 55.300 -0.019 0.000 0.984 156 M CB 0.911 33.521 32.600 0.016 0.000 1.560 156 M HN 0.070 nan 8.290 nan 0.000 0.435 157 D N 5.308 125.693 120.400 -0.026 0.000 2.344 157 D HA 0.171 4.811 4.640 0.000 0.000 0.253 157 D C 0.184 176.503 176.300 0.032 0.000 1.255 157 D CA 0.141 54.134 54.000 -0.012 0.000 0.894 157 D CB 0.572 41.391 40.800 0.032 0.000 1.067 157 D HN 0.751 nan 8.370 nan 0.000 0.492 158 L N 3.131 124.371 121.223 0.029 0.000 2.638 158 L HA 0.225 4.565 4.340 0.000 0.000 0.232 158 L C 2.308 179.227 176.870 0.082 0.000 1.099 158 L CA 0.083 54.962 54.840 0.066 0.000 0.883 158 L CB 0.077 42.184 42.059 0.080 0.000 1.136 158 L HN 0.410 nan 8.230 nan 0.000 0.492 159 A N 1.738 124.608 122.820 0.084 0.000 1.940 159 A HA -0.240 4.080 4.320 0.000 0.000 0.219 159 A C 2.309 180.005 177.584 0.186 0.000 1.176 159 A CA 2.061 54.191 52.037 0.156 0.000 0.631 159 A CB -0.381 18.741 19.000 0.203 0.000 0.814 159 A HN 0.520 nan 8.150 nan 0.000 0.446 160 K N -0.454 120.046 120.400 0.168 0.000 2.211 160 K HA -0.120 4.200 4.320 0.000 0.000 0.203 160 K C 1.145 177.789 176.600 0.072 0.000 1.050 160 K CA 1.504 57.849 56.287 0.097 0.000 0.945 160 K CB -0.143 32.382 32.500 0.042 0.000 0.732 160 K HN 0.469 nan 8.250 nan 0.000 0.451 161 E N 1.176 121.427 120.200 0.086 0.000 2.250 161 E HA -0.062 4.288 4.350 0.000 0.000 0.192 161 E C 2.124 178.785 176.600 0.102 0.000 0.986 161 E CA 1.278 57.730 56.400 0.085 0.000 0.849 161 E CB 0.432 30.187 29.700 0.091 0.000 0.797 161 E HN 0.433 nan 8.360 nan 0.000 0.482 162 V N -1.528 118.449 119.914 0.106 0.000 3.565 162 V HA 0.140 4.260 4.120 0.000 0.000 0.260 162 V C 1.334 177.489 176.094 0.102 0.000 1.231 162 V CA -0.002 62.364 62.300 0.110 0.000 1.100 162 V CB 0.114 31.968 31.823 0.052 0.000 0.807 162 V HN -0.057 nan 8.190 nan 0.000 0.454 163 T N 1.731 116.346 114.554 0.102 0.000 2.855 163 T HA 0.116 4.466 4.350 0.000 0.000 0.322 163 T C 0.429 175.186 174.700 0.095 0.000 1.088 163 T CA 1.098 63.255 62.100 0.095 0.000 1.104 163 T CB 0.597 69.525 68.868 0.101 0.000 0.996 163 T HN 0.685 nan 8.240 nan 0.000 0.549 164 T N 2.519 117.142 114.554 0.114 0.000 2.851 164 T HA 0.444 4.794 4.350 0.000 0.000 0.298 164 T C 1.386 176.146 174.700 0.100 0.000 0.977 164 T CA -0.101 62.086 62.100 0.145 0.000 1.126 164 T CB 0.159 69.223 68.868 0.327 0.000 0.916 164 T HN 0.714 nan 8.240 nan 0.000 0.529 165 A N 4.877 127.741 122.820 0.072 0.000 1.892 165 A HA -0.006 4.315 4.320 0.000 0.000 0.218 165 A C 0.716 178.333 177.584 0.054 0.000 1.188 165 A CA 1.356 53.422 52.037 0.049 0.000 0.631 165 A CB -0.329 18.690 19.000 0.032 0.000 0.822 165 A HN 0.907 nan 8.150 nan 0.000 0.447 166 E N -1.314 118.934 120.200 0.081 0.000 2.266 166 E HA 0.644 4.994 4.350 0.000 0.000 0.268 166 E C -0.466 176.238 176.600 0.174 0.000 0.879 166 E CA -0.593 55.861 56.400 0.091 0.000 0.762 166 E CB 1.658 31.398 29.700 0.068 0.000 1.199 166 E HN 0.370 nan 8.360 nan 0.000 0.422 167 A N 2.041 124.932 122.820 0.119 0.000 2.492 167 A HA 0.378 4.698 4.320 0.000 0.000 0.236 167 A C -0.758 176.977 177.584 0.252 0.000 1.078 167 A CA 0.374 52.478 52.037 0.111 0.000 0.773 167 A CB -0.272 18.732 19.000 0.007 0.000 1.023 167 A HN 0.676 nan 8.150 nan 0.000 0.504 168 Y N -1.701 118.624 120.300 0.042 0.000 2.656 168 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 168 Y C -0.344 175.621 175.900 0.108 0.000 1.179 168 Y CA -0.822 57.320 58.100 0.071 0.000 1.050 168 Y CB 0.544 39.053 38.460 0.082 0.000 1.308 168 Y HN 0.569 nan 8.280 nan 0.000 0.456 169 S N 1.944 117.776 115.700 0.221 0.000 2.554 169 S HA 0.459 4.930 4.470 0.000 0.000 0.278 169 S C -1.599 173.147 174.600 0.245 0.000 1.242 169 S CA -0.447 57.844 58.200 0.152 0.000 1.051 169 S CB 0.414 63.673 63.200 0.097 0.000 0.986 169 S HN 0.697 nan 8.310 nan 0.000 0.502 170 W N 4.305 125.625 121.300 0.032 0.000 2.619 170 W HA 0.391 5.051 4.660 0.000 0.000 0.327 170 W C -0.255 176.289 176.519 0.043 0.000 1.027 170 W CA -0.670 56.709 57.345 0.056 0.000 1.233 170 W CB 1.522 31.004 29.460 0.036 0.000 1.370 170 W HN 0.785 nan 8.180 nan 0.000 0.453 171 T N 0.793 115.238 114.554 -0.182 0.000 3.475 171 T HA 0.111 4.461 4.350 0.000 0.000 0.310 171 T C -0.236 174.374 174.700 -0.149 0.000 0.963 171 T CA -0.188 61.878 62.100 -0.057 0.000 0.985 171 T CB 0.215 69.052 68.868 -0.053 0.000 1.198 171 T HN 0.482 nan 8.240 nan 0.000 0.508 172 Q N 0.933 120.497 119.800 -0.394 0.000 2.257 172 Q HA 0.630 4.970 4.340 0.000 0.000 0.255 172 Q C 0.123 176.266 176.000 0.240 0.000 0.920 172 Q CA -0.633 55.075 55.803 -0.158 0.000 0.927 172 Q CB 1.323 29.846 28.738 -0.358 0.000 1.229 172 Q HN 0.487 nan 8.270 nan 0.000 0.433 173 G N 2.034 110.915 108.800 0.135 0.000 2.522 173 G HA2 0.281 4.241 3.960 0.000 0.000 0.304 173 G HA3 0.281 4.241 3.960 0.000 0.000 0.304 173 G C -0.547 174.447 174.900 0.155 0.000 1.210 173 G CA -0.558 44.625 45.100 0.139 0.000 0.960 173 G HN 0.651 nan 8.290 nan 0.000 0.497 174 S N -0.916 114.855 115.700 0.118 0.000 2.576 174 S HA 0.134 4.604 4.470 0.000 0.000 0.272 174 S C -0.270 174.449 174.600 0.199 0.000 1.352 174 S CA -0.209 58.081 58.200 0.149 0.000 1.021 174 S CB 0.442 63.700 63.200 0.096 0.000 0.887 174 S HN 0.498 nan 8.310 nan 0.000 0.542 175 W N 2.283 123.601 121.300 0.031 0.000 2.215 175 W HA 0.497 5.157 4.660 0.000 0.000 0.342 175 W C 0.010 176.548 176.519 0.032 0.000 1.237 175 W CA -0.258 57.108 57.345 0.035 0.000 1.283 175 W CB 0.581 30.065 29.460 0.039 0.000 1.131 175 W HN 0.658 nan 8.180 nan 0.000 0.606 176 T N 2.809 116.823 114.554 -0.901 0.000 2.894 176 T HA 0.195 4.545 4.350 0.000 0.000 0.309 176 T C -0.091 173.463 174.700 -1.909 0.000 1.208 176 T CA -0.749 60.712 62.100 -1.064 0.000 1.016 176 T CB 1.423 70.034 68.868 -0.428 0.000 1.192 176 T HN 0.698 nan 8.240 nan 0.000 0.491 177 L N 2.035 122.424 121.223 -1.390 0.000 2.042 177 L HA -0.001 4.340 4.340 0.000 0.000 0.210 177 L C 2.515 179.144 176.870 -0.401 0.000 1.076 177 L CA 2.737 57.123 54.840 -0.755 0.000 0.749 177 L CB -1.067 40.912 42.059 -0.133 0.000 0.893 177 L HN 0.996 nan 8.230 nan 0.000 0.432 178 T N -1.854 112.499 114.554 -0.336 0.000 2.770 178 T HA -0.009 4.341 4.350 0.000 0.000 0.263 178 T C 1.565 176.146 174.700 -0.199 0.000 1.039 178 T CA 1.049 63.029 62.100 -0.200 0.000 1.142 178 T CB -0.858 67.921 68.868 -0.147 0.000 0.868 178 T HN 0.480 nan 8.240 nan 0.000 0.435 179 G N -0.001 108.637 108.800 -0.270 0.000 3.159 179 G HA2 0.502 4.462 3.960 0.000 0.000 0.232 179 G HA3 0.502 4.462 3.960 0.000 0.000 0.232 179 G C 0.817 175.583 174.900 -0.223 0.000 1.116 179 G CA 0.264 45.245 45.100 -0.198 0.000 0.767 179 G HN 0.853 nan 8.290 nan 0.000 0.547 180 G N 0.126 108.655 108.800 -0.452 0.000 2.553 180 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 180 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 180 G C -0.145 174.641 174.900 -0.190 0.000 1.277 180 G CA -0.277 44.603 45.100 -0.367 0.000 0.910 180 G HN 0.595 nan 8.290 nan 0.000 0.576 181 L N 3.125 124.436 121.223 0.146 0.000 2.319 181 L HA 0.375 4.715 4.340 0.000 0.000 0.280 181 L C -0.977 175.931 176.870 0.063 0.000 1.099 181 L CA -1.500 53.448 54.840 0.179 0.000 0.828 181 L CB 0.883 43.076 42.059 0.223 0.000 1.150 181 L HN 0.522 nan 8.230 nan 0.000 0.442 182 P HA 0.029 nan 4.420 nan 0.000 0.275 182 P C -0.967 176.329 177.300 -0.008 0.000 1.270 182 P CA -0.510 62.592 63.100 0.002 0.000 0.791 182 P CB 0.547 32.248 31.700 0.003 0.000 1.089 183 Q N -0.697 119.087 119.800 -0.027 0.000 2.235 183 Q HA 0.481 4.821 4.340 0.000 0.000 0.250 183 Q C -0.287 175.674 176.000 -0.065 0.000 0.909 183 Q CA -0.724 55.053 55.803 -0.044 0.000 0.910 183 Q CB 1.286 30.001 28.738 -0.039 0.000 1.223 183 Q HN 0.557 nan 8.270 nan 0.000 0.432 184 A N 4.101 126.859 122.820 -0.103 0.000 2.567 184 A HA 0.017 4.337 4.320 0.000 0.000 0.240 184 A C 0.140 177.670 177.584 -0.090 0.000 1.053 184 A CA 0.255 52.209 52.037 -0.137 0.000 0.755 184 A CB 0.207 19.084 19.000 -0.205 0.000 0.978 184 A HN 0.605 nan 8.150 nan 0.000 0.507 185 K N 1.435 121.791 120.400 -0.075 0.000 2.132 185 K HA 0.179 4.500 4.320 0.000 0.000 0.240 185 K C -0.170 176.397 176.600 -0.055 0.000 1.036 185 K CA -0.182 56.074 56.287 -0.052 0.000 0.888 185 K CB 0.374 32.853 32.500 -0.036 0.000 1.071 185 K HN 0.618 nan 8.250 nan 0.000 0.502 186 K N 1.371 121.743 120.400 -0.047 0.000 2.143 186 K HA 0.048 4.368 4.320 0.000 0.000 0.272 186 K C 1.015 177.588 176.600 -0.046 0.000 1.001 186 K CA -0.008 56.252 56.287 -0.046 0.000 0.915 186 K CB 0.955 33.430 32.500 -0.042 0.000 1.047 186 K HN 0.411 nan 8.250 nan 0.000 0.458 187 E N 1.323 121.494 120.200 -0.047 0.000 2.147 187 E HA -0.250 4.100 4.350 0.000 0.000 0.199 187 E C 0.767 177.331 176.600 -0.060 0.000 1.005 187 E CA 1.617 57.985 56.400 -0.054 0.000 0.810 187 E CB 0.086 29.748 29.700 -0.063 0.000 0.736 187 E HN 0.669 nan 8.360 nan 0.000 0.460 188 D N 0.028 120.395 120.400 -0.055 0.000 2.352 188 D HA -0.119 4.521 4.640 0.000 0.000 0.232 188 D C 1.082 177.344 176.300 -0.062 0.000 1.055 188 D CA 0.507 54.473 54.000 -0.057 0.000 0.891 188 D CB 0.068 40.840 40.800 -0.047 0.000 0.897 188 D HN 0.208 nan 8.370 nan 0.000 0.529 189 E N -0.363 119.800 120.200 -0.062 0.000 2.476 189 E HA 0.201 4.551 4.350 0.000 0.000 0.199 189 E C -0.111 176.439 176.600 -0.083 0.000 1.021 189 E CA -0.044 56.318 56.400 -0.064 0.000 0.907 189 E CB 0.510 30.180 29.700 -0.050 0.000 0.974 189 E HN 0.285 nan 8.360 nan 0.000 0.489 190 L N 0.749 121.916 121.223 -0.094 0.000 2.376 190 L HA 0.348 4.688 4.340 0.000 0.000 0.275 190 L C -1.906 174.847 176.870 -0.194 0.000 0.987 190 L CA -1.824 52.937 54.840 -0.131 0.000 0.828 190 L CB 1.484 43.506 42.059 -0.061 0.000 1.249 190 L HN -0.160 nan 8.230 nan 0.000 0.409 191 P HA -0.093 nan 4.420 nan 0.000 0.214 191 P C 0.001 177.013 177.300 -0.480 0.000 1.162 191 P CA 1.262 64.036 63.100 -0.543 0.000 0.879 191 P CB 0.035 31.208 31.700 -0.879 0.000 0.786 192 F N -1.689 118.281 119.950 0.033 0.000 2.403 192 F HA 0.425 4.952 4.527 0.000 0.000 0.326 192 F C 0.980 176.857 175.800 0.127 0.000 1.081 192 F CA -1.049 56.985 58.000 0.058 0.000 1.041 192 F CB 0.030 39.035 39.000 0.008 0.000 1.234 192 F HN -0.057 nan 8.300 nan 0.000 0.503 193 H N 1.182 120.385 119.070 0.223 0.000 2.762 193 H HA 0.632 5.188 4.556 0.000 0.000 0.310 193 H C -1.752 173.645 175.328 0.115 0.000 1.004 193 H CA -0.613 55.514 56.048 0.131 0.000 1.267 193 H CB 1.176 30.993 29.762 0.091 0.000 1.437 193 H HN 0.487 nan 8.280 nan 0.000 0.498 194 V N 5.829 125.788 119.914 0.074 0.000 2.513 194 V HA 0.214 4.334 4.120 0.000 0.000 0.299 194 V C -0.110 175.925 176.094 -0.099 0.000 1.035 194 V CA -0.832 61.464 62.300 -0.006 0.000 0.889 194 V CB 1.897 33.820 31.823 0.166 0.000 0.988 194 V HN 0.472 nan 8.190 nan 0.000 0.440 195 V N 3.796 123.624 119.914 -0.144 0.000 2.347 195 V HA 0.690 4.810 4.120 0.000 0.000 0.280 195 V C 0.398 176.475 176.094 -0.028 0.000 1.021 195 V CA -0.377 61.827 62.300 -0.160 0.000 0.847 195 V CB 1.471 33.147 31.823 -0.246 0.000 0.990 195 V HN 0.996 nan 8.190 nan 0.000 0.444 196 A N 5.240 128.047 122.820 -0.021 0.000 2.258 196 A HA 0.687 5.007 4.320 0.000 0.000 0.316 196 A C -0.911 176.589 177.584 -0.140 0.000 1.279 196 A CA -0.409 51.679 52.037 0.085 0.000 0.876 196 A CB 0.178 19.281 19.000 0.171 0.000 1.170 196 A HN 0.713 nan 8.150 nan 0.000 0.520 197 Y N 1.580 121.667 120.300 -0.355 0.000 2.402 197 Y HA 0.188 4.739 4.550 0.000 0.000 0.333 197 Y C 0.684 176.050 175.900 -0.890 0.000 1.076 197 Y CA 0.499 58.195 58.100 -0.674 0.000 1.299 197 Y CB 0.909 38.849 38.460 -0.867 0.000 1.197 197 Y HN 0.769 nan 8.280 nan 0.000 0.517 198 D N 3.499 123.572 120.400 -0.545 0.000 2.422 198 D HA 0.094 4.734 4.640 0.000 0.000 0.227 198 D C -0.567 175.548 176.300 -0.309 0.000 1.190 198 D CA -0.034 53.770 54.000 -0.328 0.000 0.905 198 D CB -0.172 40.560 40.800 -0.112 0.000 1.034 198 D HN 0.287 nan 8.370 nan 0.000 0.507 199 F N 2.016 121.972 119.950 0.011 0.000 2.660 199 F HA 0.386 4.913 4.527 0.000 0.000 0.302 199 F C 1.633 177.420 175.800 -0.021 0.000 1.103 199 F CA -0.204 57.796 58.000 0.001 0.000 1.340 199 F CB 0.480 39.441 39.000 -0.066 0.000 1.048 199 F HN 0.569 nan 8.300 nan 0.000 0.551 200 G N 0.441 109.295 108.800 0.089 0.000 2.565 200 G HA2 0.179 4.139 3.960 0.000 0.000 0.156 200 G HA3 0.179 4.139 3.960 0.000 0.000 0.156 200 G C -0.056 174.840 174.900 -0.006 0.000 1.074 200 G CA -0.625 44.483 45.100 0.014 0.000 0.804 200 G HN 0.483 nan 8.290 nan 0.000 0.496 201 A N 0.480 123.302 122.820 0.004 0.000 2.511 201 A HA 0.562 4.882 4.320 0.000 0.000 0.242 201 A C 0.713 178.291 177.584 -0.010 0.000 1.069 201 A CA 0.477 52.520 52.037 0.010 0.000 0.763 201 A CB 0.375 19.375 19.000 -0.001 0.000 1.001 201 A HN 0.455 nan 8.150 nan 0.000 0.498 202 K N 2.042 122.446 120.400 0.006 0.000 2.248 202 K HA 0.193 4.513 4.320 0.000 0.000 0.281 202 K C 0.955 177.505 176.600 -0.083 0.000 1.054 202 K CA -0.433 55.849 56.287 -0.010 0.000 0.903 202 K CB 0.993 33.512 32.500 0.032 0.000 1.077 202 K HN 0.751 nan 8.250 nan 0.000 0.474 203 R N 1.541 121.975 120.500 -0.111 0.000 2.165 203 R HA -0.298 4.042 4.340 0.000 0.000 0.254 203 R C 1.643 177.839 176.300 -0.174 0.000 1.153 203 R CA 2.047 58.020 56.100 -0.213 0.000 0.971 203 R CB -0.296 29.992 30.300 -0.019 0.000 0.878 203 R HN 0.552 nan 8.270 nan 0.000 0.449 204 N N 0.448 119.111 118.700 -0.063 0.000 2.149 204 N HA -0.113 4.627 4.740 0.000 0.000 0.188 204 N C 1.599 177.064 175.510 -0.075 0.000 1.019 204 N CA 1.185 54.212 53.050 -0.038 0.000 0.857 204 N CB -0.059 38.425 38.487 -0.004 0.000 0.997 204 N HN 0.193 nan 8.380 nan 0.000 0.426 205 I N 0.233 120.775 120.570 -0.048 0.000 2.127 205 I HA -0.301 3.869 4.170 0.000 0.000 0.241 205 I C 1.883 177.859 176.117 -0.236 0.000 1.075 205 I CA 0.952 62.231 61.300 -0.036 0.000 1.334 205 I CB -0.498 37.521 38.000 0.031 0.000 1.040 205 I HN 0.162 nan 8.210 nan 0.000 0.405 206 L N 0.216 121.228 121.223 -0.350 0.000 1.989 206 L HA -0.225 4.115 4.340 0.000 0.000 0.211 206 L C 2.786 179.514 176.870 -0.237 0.000 1.071 206 L CA 1.560 56.103 54.840 -0.495 0.000 0.749 206 L CB -0.910 40.428 42.059 -1.202 0.000 0.890 206 L HN 0.137 nan 8.230 nan 0.000 0.431 207 R N -0.177 120.259 120.500 -0.107 0.000 2.096 207 R HA -0.181 4.159 4.340 0.000 0.000 0.240 207 R C 2.384 178.672 176.300 -0.019 0.000 1.139 207 R CA 1.875 58.053 56.100 0.130 0.000 0.952 207 R CB -0.313 30.071 30.300 0.140 0.000 0.854 207 R HN 0.309 nan 8.270 nan 0.000 0.436 208 M N -0.126 119.362 119.600 -0.187 0.000 2.296 208 M HA -0.138 4.342 4.480 0.000 0.000 0.265 208 M C 1.883 177.945 176.300 -0.397 0.000 1.064 208 M CA 1.285 56.361 55.300 -0.374 0.000 1.109 208 M CB 0.012 32.206 32.600 -0.676 0.000 1.396 208 M HN 0.166 nan 8.290 nan 0.000 0.430 209 L N -1.209 119.839 121.223 -0.291 0.000 2.044 209 L HA -0.148 4.192 4.340 0.000 0.000 0.205 209 L C 2.348 179.220 176.870 0.004 0.000 1.075 209 L CA 0.686 55.454 54.840 -0.119 0.000 0.747 209 L CB -0.595 41.428 42.059 -0.060 0.000 0.903 209 L HN 0.044 nan 8.230 nan 0.000 0.435 210 V N 0.041 119.984 119.914 0.048 0.000 2.453 210 V HA -0.324 3.796 4.120 0.000 0.000 0.252 210 V C 1.980 178.107 176.094 0.055 0.000 1.068 210 V CA 1.870 64.235 62.300 0.108 0.000 1.070 210 V CB -0.560 31.385 31.823 0.203 0.000 0.664 210 V HN 0.447 nan 8.190 nan 0.000 0.461 211 D N -0.022 120.382 120.400 0.007 0.000 2.218 211 D HA -0.121 4.519 4.640 0.000 0.000 0.204 211 D C 2.248 178.553 176.300 0.008 0.000 0.976 211 D CA 1.030 55.025 54.000 -0.009 0.000 0.853 211 D CB -0.185 40.579 40.800 -0.060 0.000 0.939 211 D HN 0.438 nan 8.370 nan 0.000 0.481 212 R N -0.871 119.645 120.500 0.028 0.000 2.317 212 R HA 0.322 4.662 4.340 0.000 0.000 0.208 212 R C 1.015 177.419 176.300 0.173 0.000 0.914 212 R CA 0.498 56.655 56.100 0.096 0.000 1.060 212 R CB 0.622 30.985 30.300 0.105 0.000 1.015 212 R HN 0.077 nan 8.270 nan 0.000 0.498 213 G N 0.507 109.370 108.800 0.105 0.000 2.141 213 G HA2 -0.227 3.733 3.960 0.000 0.000 0.195 213 G HA3 -0.227 3.733 3.960 0.000 0.000 0.195 213 G C -0.158 174.790 174.900 0.081 0.000 1.012 213 G CA -0.552 44.560 45.100 0.020 0.000 0.696 213 G HN 0.305 nan 8.290 nan 0.000 0.508 214 C N 1.464 120.873 119.300 0.182 0.000 2.303 214 C HA 0.776 5.237 4.460 0.000 0.000 0.326 214 C C 0.831 175.926 174.990 0.175 0.000 1.285 214 C CA -1.183 57.977 59.018 0.235 0.000 1.675 214 C CB 0.822 28.711 27.740 0.249 0.000 2.289 214 C HN 0.710 nan 8.230 nan 0.000 0.512 215 R N 3.694 124.301 120.500 0.178 0.000 2.297 215 R HA 0.751 5.092 4.340 0.000 0.000 0.308 215 R C -1.430 175.027 176.300 0.263 0.000 1.029 215 R CA -0.232 55.969 56.100 0.168 0.000 0.929 215 R CB 0.514 30.858 30.300 0.075 0.000 1.046 215 R HN 0.760 nan 8.270 nan 0.000 0.461 216 L N 1.784 123.153 121.223 0.244 0.000 2.313 216 L HA 0.566 4.906 4.340 0.000 0.000 0.268 216 L C -0.256 176.723 176.870 0.182 0.000 1.010 216 L CA -1.072 53.899 54.840 0.218 0.000 0.814 216 L CB 2.365 44.520 42.059 0.161 0.000 1.304 216 L HN 0.690 nan 8.230 nan 0.000 0.441 217 T N 2.287 116.900 114.554 0.098 0.000 2.985 217 T HA 0.478 4.828 4.350 0.000 0.000 0.315 217 T C -0.498 174.109 174.700 -0.155 0.000 1.001 217 T CA -0.375 61.728 62.100 0.006 0.000 1.016 217 T CB 0.966 69.914 68.868 0.134 0.000 0.993 217 T HN 0.167 nan 8.240 nan 0.000 0.454 218 I N 4.478 124.836 120.570 -0.353 0.000 2.325 218 I HA 0.434 4.605 4.170 0.000 0.000 0.291 218 I C 0.584 176.467 176.117 -0.390 0.000 1.019 218 I CA -1.024 59.995 61.300 -0.470 0.000 1.302 218 I CB 0.384 37.828 38.000 -0.926 0.000 1.401 218 I HN 0.411 nan 8.210 nan 0.000 0.485 219 V N 5.158 124.868 119.914 -0.341 0.000 2.815 219 V HA 0.687 4.807 4.120 0.000 0.000 0.314 219 V C -2.646 173.292 176.094 -0.260 0.000 1.064 219 V CA -2.599 59.516 62.300 -0.308 0.000 0.952 219 V CB 1.650 33.175 31.823 -0.497 0.000 1.020 219 V HN 0.416 nan 8.190 nan 0.000 0.439 220 P HA 0.155 nan 4.420 nan 0.000 0.268 220 P C 0.836 178.135 177.300 -0.002 0.000 1.208 220 P CA 0.678 63.754 63.100 -0.041 0.000 0.777 220 P CB 0.834 32.535 31.700 0.001 0.000 0.875 221 A N 3.234 126.116 122.820 0.102 0.000 1.948 221 A HA -0.257 4.063 4.320 0.000 0.000 0.220 221 A C 1.722 179.657 177.584 0.584 0.000 1.177 221 A CA 1.769 54.046 52.037 0.400 0.000 0.636 221 A CB -1.146 18.184 19.000 0.550 0.000 0.815 221 A HN 0.648 nan 8.150 nan 0.000 0.449 222 Q N -0.059 119.848 119.800 0.178 0.000 2.415 222 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 222 Q C -0.202 175.931 176.000 0.223 0.000 0.946 222 Q CA 0.008 55.847 55.803 0.060 0.000 0.951 222 Q CB -0.102 28.434 28.738 -0.337 0.000 1.026 222 Q HN 0.495 nan 8.270 nan 0.000 0.510 223 T N 1.830 116.562 114.554 0.297 0.000 2.934 223 T HA 0.029 4.379 4.350 0.000 0.000 0.306 223 T C 0.408 175.333 174.700 0.375 0.000 1.042 223 T CA -0.112 62.108 62.100 0.201 0.000 1.145 223 T CB 0.581 69.379 68.868 -0.117 0.000 0.982 223 T HN 0.307 nan 8.240 nan 0.000 0.544 224 S N 2.313 118.145 115.700 0.219 0.000 2.585 224 S HA 0.399 4.870 4.470 0.000 0.000 0.273 224 S C 1.628 176.381 174.600 0.255 0.000 1.339 224 S CA -0.540 57.774 58.200 0.191 0.000 1.028 224 S CB 0.990 64.251 63.200 0.102 0.000 0.906 224 S HN 0.784 nan 8.310 nan 0.000 0.528 225 A N 1.370 124.247 122.820 0.096 0.000 1.898 225 A HA -0.040 4.280 4.320 0.000 0.000 0.216 225 A C 2.048 179.749 177.584 0.195 0.000 1.181 225 A CA 1.500 53.541 52.037 0.005 0.000 0.620 225 A CB -0.999 17.622 19.000 -0.631 0.000 0.819 225 A HN 0.847 nan 8.150 nan 0.000 0.442 226 E N 0.455 120.710 120.200 0.093 0.000 2.033 226 E HA -0.203 4.147 4.350 0.000 0.000 0.199 226 E C 1.586 178.261 176.600 0.126 0.000 1.011 226 E CA 1.760 58.218 56.400 0.098 0.000 0.815 226 E CB -0.495 29.241 29.700 0.060 0.000 0.755 226 E HN 0.641 nan 8.360 nan 0.000 0.451 227 D N -0.929 119.540 120.400 0.115 0.000 2.190 227 D HA -0.144 4.496 4.640 0.000 0.000 0.200 227 D C 1.722 178.088 176.300 0.111 0.000 0.992 227 D CA 0.869 54.927 54.000 0.097 0.000 0.854 227 D CB 0.099 40.945 40.800 0.077 0.000 0.936 227 D HN -0.002 nan 8.370 nan 0.000 0.462 228 V N 0.040 120.064 119.914 0.183 0.000 2.346 228 V HA -0.142 3.978 4.120 0.000 0.000 0.244 228 V C 2.293 178.483 176.094 0.161 0.000 1.037 228 V CA 0.964 63.376 62.300 0.187 0.000 1.029 228 V CB -0.268 31.805 31.823 0.418 0.000 0.663 228 V HN 0.272 nan 8.190 nan 0.000 0.454 229 L N -0.372 120.992 121.223 0.234 0.000 2.042 229 L HA -0.219 4.121 4.340 0.000 0.000 0.210 229 L C 2.520 179.464 176.870 0.124 0.000 1.076 229 L CA 1.679 56.628 54.840 0.182 0.000 0.749 229 L CB -0.813 41.370 42.059 0.208 0.000 0.893 229 L HN 0.291 nan 8.230 nan 0.000 0.432 230 K N -0.012 120.455 120.400 0.112 0.000 2.293 230 K HA -0.203 4.117 4.320 0.000 0.000 0.204 230 K C 1.893 178.547 176.600 0.089 0.000 1.045 230 K CA 1.466 57.806 56.287 0.090 0.000 0.933 230 K CB -0.206 32.340 32.500 0.077 0.000 0.736 230 K HN 0.414 nan 8.250 nan 0.000 0.463 231 M N -0.117 119.538 119.600 0.092 0.000 2.595 231 M HA 0.003 4.483 4.480 0.000 0.000 0.248 231 M C -0.475 175.905 176.300 0.132 0.000 1.119 231 M CA 0.299 55.665 55.300 0.111 0.000 1.079 231 M CB -0.331 32.329 32.600 0.100 0.000 1.472 231 M HN 0.085 nan 8.290 nan 0.000 0.501 232 N N 0.701 119.467 118.700 0.109 0.000 2.642 232 N HA -0.108 4.632 4.740 0.000 0.000 0.269 232 N C -2.674 172.917 175.510 0.136 0.000 1.073 232 N CA -0.107 53.020 53.050 0.128 0.000 0.748 232 N CB -1.040 37.526 38.487 0.131 0.000 0.894 232 N HN 0.262 nan 8.380 nan 0.000 0.548 233 P HA 0.194 nan 4.420 nan 0.000 0.276 233 P C -0.025 177.300 177.300 0.040 0.000 1.252 233 P CA -0.224 62.833 63.100 -0.072 0.000 0.802 233 P CB 0.817 32.392 31.700 -0.209 0.000 1.035 234 D N -0.781 119.638 120.400 0.033 0.000 2.355 234 D HA 0.200 4.840 4.640 0.000 0.000 0.206 234 D C 0.915 177.151 176.300 -0.107 0.000 1.010 234 D CA 0.846 54.908 54.000 0.104 0.000 0.875 234 D CB 0.333 41.251 40.800 0.197 0.000 0.966 234 D HN 0.555 nan 8.370 nan 0.000 0.512 235 G N 0.061 108.781 108.800 -0.133 0.000 2.732 235 G HA2 0.541 4.501 3.960 0.000 0.000 0.296 235 G HA3 0.541 4.501 3.960 0.000 0.000 0.296 235 G C -1.436 173.491 174.900 0.046 0.000 1.448 235 G CA -0.666 44.373 45.100 -0.102 0.000 0.911 235 G HN -0.035 nan 8.290 nan 0.000 0.528 236 I N 1.114 121.767 120.570 0.138 0.000 2.378 236 I HA 0.481 4.651 4.170 0.000 0.000 0.291 236 I C -1.117 175.126 176.117 0.211 0.000 0.992 236 I CA -0.750 60.565 61.300 0.025 0.000 1.154 236 I CB 1.978 39.777 38.000 -0.335 0.000 1.315 236 I HN 0.433 nan 8.210 nan 0.000 0.448 237 F N 7.532 127.476 119.950 -0.010 0.000 2.495 237 F HA 0.615 5.142 4.527 0.000 0.000 0.327 237 F C -1.284 174.438 175.800 -0.131 0.000 1.103 237 F CA -0.869 57.042 58.000 -0.149 0.000 0.949 237 F CB 1.295 40.240 39.000 -0.092 0.000 1.142 237 F HN 0.188 nan 8.300 nan 0.000 0.457 238 L N 6.160 126.666 121.223 -1.195 0.000 2.264 238 L HA 0.440 4.780 4.340 0.000 0.000 0.287 238 L C 0.467 176.546 176.870 -1.318 0.000 1.039 238 L CA -0.707 53.625 54.840 -0.846 0.000 0.829 238 L CB 0.877 42.720 42.059 -0.360 0.000 1.211 238 L HN 0.751 nan 8.230 nan 0.000 0.427 239 S N 2.935 118.120 115.700 -0.859 0.000 2.633 239 S HA 0.269 4.739 4.470 0.000 0.000 0.257 239 S C 0.147 174.667 174.600 -0.134 0.000 1.265 239 S CA -0.706 57.214 58.200 -0.468 0.000 0.980 239 S CB 0.656 63.785 63.200 -0.118 0.000 1.017 239 S HN 0.752 nan 8.310 nan 0.000 0.577 240 N N 0.134 118.817 118.700 -0.028 0.000 2.458 240 N HA 0.655 5.395 4.740 0.000 0.000 0.271 240 N C 0.013 175.547 175.510 0.041 0.000 1.210 240 N CA -0.231 52.817 53.050 -0.003 0.000 0.978 240 N CB 0.930 39.475 38.487 0.097 0.000 1.206 240 N HN 1.046 nan 8.380 nan 0.000 0.536 241 G N -1.013 107.794 108.800 0.012 0.000 2.338 241 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 241 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 241 G C -3.341 171.550 174.900 -0.016 0.000 1.461 241 G CA -0.835 44.271 45.100 0.010 0.000 0.817 241 G HN 0.508 nan 8.290 nan 0.000 0.556 242 P HA 0.574 nan 4.420 nan 0.000 0.277 242 P C 0.956 178.269 177.300 0.022 0.000 1.271 242 P CA 1.099 64.212 63.100 0.021 0.000 0.795 242 P CB 0.897 32.625 31.700 0.046 0.000 1.101 243 G N -0.126 108.723 108.800 0.080 0.000 2.697 243 G HA2 -0.188 3.772 3.960 0.000 0.000 0.240 243 G HA3 -0.188 3.772 3.960 0.000 0.000 0.240 243 G C -0.731 174.059 174.900 -0.183 0.000 1.346 243 G CA -0.115 45.016 45.100 0.052 0.000 0.887 243 G HN 0.724 nan 8.290 nan 0.000 0.569 244 D N 0.686 120.827 120.400 -0.433 0.000 2.304 244 D HA 0.448 5.088 4.640 0.000 0.000 0.250 244 D C -0.458 175.466 176.300 -0.627 0.000 1.107 244 D CA -1.562 51.813 54.000 -1.042 0.000 0.885 244 D CB 1.544 41.916 40.800 -0.714 0.000 1.192 244 D HN 0.061 nan 8.370 nan 0.000 0.436 245 P HA 0.036 nan 4.420 nan 0.000 0.222 245 P C 1.030 178.076 177.300 -0.424 0.000 1.157 245 P CA 0.580 63.394 63.100 -0.478 0.000 0.816 245 P CB 0.161 31.598 31.700 -0.439 0.000 0.813 246 A N 2.198 124.782 122.820 -0.393 0.000 1.869 246 A HA -0.141 4.179 4.320 0.000 0.000 0.218 246 A C -0.373 177.051 177.584 -0.266 0.000 1.203 246 A CA 2.429 54.288 52.037 -0.297 0.000 0.638 246 A CB -2.558 16.299 19.000 -0.237 0.000 0.831 246 A HN 0.255 nan 8.150 nan 0.000 0.450 247 P HA 0.112 nan 4.420 nan 0.000 0.269 247 P C -0.523 176.660 177.300 -0.194 0.000 1.461 247 P CA 0.193 63.190 63.100 -0.172 0.000 0.809 247 P CB -0.833 30.794 31.700 -0.122 0.000 1.503 248 C N 1.450 120.539 119.300 -0.352 0.000 2.626 248 C HA 0.090 4.551 4.460 0.000 0.000 0.356 248 C C 1.795 176.244 174.990 -0.903 0.000 1.398 248 C CA -0.485 58.151 59.018 -0.638 0.000 1.678 248 C CB -1.110 26.194 27.740 -0.726 0.000 2.430 248 C HN 0.346 nan 8.230 nan 0.000 0.561 249 D N 1.399 121.505 120.400 -0.491 0.000 2.192 249 D HA -0.325 4.316 4.640 0.000 0.000 0.189 249 D C 1.346 177.404 176.300 -0.403 0.000 1.007 249 D CA 2.070 55.865 54.000 -0.342 0.000 0.859 249 D CB -0.836 39.890 40.800 -0.124 0.000 0.936 249 D HN 0.690 nan 8.370 nan 0.000 0.447 250 Y N -1.088 119.161 120.300 -0.086 0.000 2.716 250 Y HA 0.369 4.919 4.550 0.000 0.000 0.302 250 Y C 2.176 178.022 175.900 -0.090 0.000 1.160 250 Y CA 0.383 58.447 58.100 -0.061 0.000 1.362 250 Y CB -0.640 37.819 38.460 -0.001 0.000 0.988 250 Y HN 0.164 nan 8.280 nan 0.000 0.546 251 A N 0.082 122.487 122.820 -0.691 0.000 2.055 251 A HA 0.210 4.530 4.320 0.000 0.000 0.205 251 A C 1.864 179.195 177.584 -0.422 0.000 1.235 251 A CA 0.319 52.074 52.037 -0.470 0.000 0.822 251 A CB -0.570 18.037 19.000 -0.655 0.000 0.903 251 A HN 0.387 nan 8.150 nan 0.000 0.473 252 I N -0.030 120.278 120.570 -0.437 0.000 2.163 252 I HA -0.204 3.966 4.170 0.000 0.000 0.240 252 I C 2.593 178.553 176.117 -0.262 0.000 1.081 252 I CA 1.836 62.938 61.300 -0.331 0.000 1.353 252 I CB -0.511 37.306 38.000 -0.305 0.000 1.054 252 I HN 0.202 nan 8.210 nan 0.000 0.407 253 T N 0.644 115.056 114.554 -0.236 0.000 2.607 253 T HA -0.269 4.081 4.350 0.000 0.000 0.267 253 T C 2.060 176.611 174.700 -0.249 0.000 1.049 253 T CA 1.848 63.833 62.100 -0.191 0.000 1.162 253 T CB -0.504 68.285 68.868 -0.132 0.000 0.863 253 T HN 0.486 nan 8.240 nan 0.000 0.424 254 A N 0.661 123.312 122.820 -0.282 0.000 1.948 254 A HA -0.093 4.227 4.320 0.000 0.000 0.220 254 A C 2.296 179.416 177.584 -0.773 0.000 1.177 254 A CA 1.518 53.266 52.037 -0.482 0.000 0.636 254 A CB -0.848 17.948 19.000 -0.340 0.000 0.815 254 A HN 0.552 nan 8.150 nan 0.000 0.449 255 I N -0.590 119.735 120.570 -0.410 0.000 2.142 255 I HA -0.326 3.844 4.170 0.000 0.000 0.240 255 I C 2.779 178.795 176.117 -0.168 0.000 1.078 255 I CA 1.642 62.839 61.300 -0.171 0.000 1.343 255 I CB -0.451 37.473 38.000 -0.126 0.000 1.046 255 I HN 0.425 nan 8.210 nan 0.000 0.405 256 Q N 0.403 120.088 119.800 -0.191 0.000 2.173 256 Q HA -0.317 4.023 4.340 0.000 0.000 0.208 256 Q C 2.174 178.096 176.000 -0.130 0.000 0.989 256 Q CA 1.786 57.508 55.803 -0.135 0.000 0.872 256 Q CB -0.214 28.443 28.738 -0.136 0.000 0.909 256 Q HN 0.346 nan 8.270 nan 0.000 0.420 257 K N 0.164 120.418 120.400 -0.242 0.000 2.002 257 K HA -0.124 4.196 4.320 0.000 0.000 0.209 257 K C 1.654 178.180 176.600 -0.122 0.000 1.048 257 K CA 1.352 57.492 56.287 -0.244 0.000 0.930 257 K CB -0.215 32.027 32.500 -0.430 0.000 0.714 257 K HN 0.082 nan 8.250 nan 0.000 0.438 258 F N 0.789 120.730 119.950 -0.014 0.000 2.250 258 F HA -0.120 4.407 4.527 0.000 0.000 0.301 258 F C 1.657 177.450 175.800 -0.012 0.000 1.077 258 F CA 0.917 58.912 58.000 -0.008 0.000 1.348 258 F CB -0.627 38.366 39.000 -0.013 0.000 1.040 258 F HN -0.021 nan 8.300 nan 0.000 0.509 259 L N -0.699 120.611 121.223 0.144 0.000 2.478 259 L HA -0.090 4.250 4.340 0.000 0.000 0.223 259 L C 1.933 178.839 176.870 0.060 0.000 1.140 259 L CA 0.737 55.626 54.840 0.082 0.000 0.842 259 L CB -0.512 41.568 42.059 0.035 0.000 0.953 259 L HN 0.148 nan 8.230 nan 0.000 0.452 260 E N -0.486 119.746 120.200 0.053 0.000 2.158 260 E HA -0.076 4.274 4.350 0.000 0.000 0.191 260 E C 1.271 177.912 176.600 0.068 0.000 0.982 260 E CA 0.839 57.265 56.400 0.043 0.000 0.823 260 E CB 0.182 29.896 29.700 0.024 0.000 0.766 260 E HN 0.451 nan 8.360 nan 0.000 0.468 261 T N -1.238 113.373 114.554 0.095 0.000 2.770 261 T HA 0.064 4.414 4.350 0.000 0.000 0.281 261 T C 0.510 175.268 174.700 0.097 0.000 0.981 261 T CA -0.520 61.646 62.100 0.111 0.000 0.955 261 T CB 0.972 69.925 68.868 0.141 0.000 1.060 261 T HN -0.271 nan 8.240 nan 0.000 0.531 262 D N -0.296 120.173 120.400 0.115 0.000 2.402 262 D HA 0.337 4.977 4.640 0.000 0.000 0.216 262 D C 0.258 176.532 176.300 -0.043 0.000 1.128 262 D CA -0.187 53.885 54.000 0.120 0.000 0.833 262 D CB -0.215 40.718 40.800 0.223 0.000 0.971 262 D HN 0.554 nan 8.370 nan 0.000 0.503 263 I N 2.017 122.453 120.570 -0.223 0.000 2.634 263 I HA 0.127 4.297 4.170 0.000 0.000 0.284 263 I C -1.965 173.951 176.117 -0.335 0.000 1.124 263 I CA -1.738 59.163 61.300 -0.665 0.000 1.417 263 I CB 0.496 38.214 38.000 -0.470 0.000 1.396 263 I HN -0.277 nan 8.210 nan 0.000 0.571 264 P HA 0.116 nan 4.420 nan 0.000 0.271 264 P C -0.664 176.755 177.300 0.198 0.000 1.233 264 P CA 0.101 63.176 63.100 -0.041 0.000 0.764 264 P CB 0.646 32.276 31.700 -0.118 0.000 0.825 265 V N 5.623 125.679 119.914 0.236 0.000 2.604 265 V HA 0.565 4.685 4.120 0.000 0.000 0.305 265 V C -0.633 175.534 176.094 0.122 0.000 1.043 265 V CA -0.479 61.926 62.300 0.175 0.000 0.888 265 V CB 1.713 33.561 31.823 0.040 0.000 0.995 265 V HN 0.368 nan 8.190 nan 0.000 0.429 266 F N 3.116 122.809 119.950 -0.430 0.000 2.574 266 F HA 0.849 5.376 4.527 0.000 0.000 0.313 266 F C 0.059 175.493 175.800 -0.610 0.000 1.130 266 F CA -0.913 56.591 58.000 -0.826 0.000 0.936 266 F CB 1.869 39.882 39.000 -1.647 0.000 1.219 266 F HN 0.580 nan 8.300 nan 0.000 0.445 267 G N 5.566 113.782 108.800 -0.973 0.000 2.481 267 G HA2 0.706 4.666 3.960 0.000 0.000 0.315 267 G HA3 0.706 4.666 3.960 0.000 0.000 0.315 267 G C -1.839 172.494 174.900 -0.946 0.000 1.231 267 G CA -0.787 43.751 45.100 -0.938 0.000 0.968 267 G HN 0.657 nan 8.290 nan 0.000 0.482 268 I N 0.869 121.005 120.570 -0.725 0.000 2.498 268 I HA 0.298 4.468 4.170 0.000 0.000 0.290 268 I C 0.933 176.818 176.117 -0.386 0.000 1.032 268 I CA -0.322 60.680 61.300 -0.498 0.000 1.073 268 I CB 1.671 39.456 38.000 -0.359 0.000 1.251 268 I HN 0.934 nan 8.210 nan 0.000 0.426 269 C N 4.318 123.366 119.300 -0.421 0.000 5.867 269 C HA -0.341 4.119 4.460 0.000 0.000 0.327 269 C C 2.080 176.929 174.990 -0.235 0.000 2.426 269 C CA 1.709 60.495 59.018 -0.386 0.000 2.191 269 C CB -1.600 25.900 27.740 -0.400 0.000 3.236 269 C HN 0.891 nan 8.230 nan 0.000 0.273 270 L N 2.092 123.195 121.223 -0.200 0.000 2.012 270 L HA 0.157 4.497 4.340 0.000 0.000 0.210 270 L C 2.529 179.221 176.870 -0.298 0.000 1.073 270 L CA 3.346 58.054 54.840 -0.221 0.000 0.748 270 L CB -1.186 40.757 42.059 -0.195 0.000 0.891 270 L HN 0.848 nan 8.230 nan 0.000 0.431 271 G N -2.037 106.582 108.800 -0.301 0.000 2.475 271 G HA2 -0.406 3.555 3.960 0.000 0.000 0.220 271 G HA3 -0.406 3.555 3.960 0.000 0.000 0.220 271 G C 1.499 176.199 174.900 -0.332 0.000 1.125 271 G CA 1.160 46.045 45.100 -0.359 0.000 0.755 271 G HN 0.677 nan 8.290 nan 0.000 0.565 272 H N 0.277 119.115 119.070 -0.387 0.000 2.389 272 H HA 0.024 4.580 4.556 0.000 0.000 0.299 272 H C 2.512 177.676 175.328 -0.274 0.000 1.081 272 H CA 1.971 57.824 56.048 -0.325 0.000 1.345 272 H CB -0.037 29.525 29.762 -0.333 0.000 1.393 272 H HN 0.445 nan 8.280 nan 0.000 0.520 273 Q N -0.140 119.441 119.800 -0.366 0.000 2.187 273 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 273 Q C 2.388 178.165 176.000 -0.372 0.000 0.957 273 Q CA 1.155 56.725 55.803 -0.388 0.000 0.857 273 Q CB 0.213 28.791 28.738 -0.266 0.000 0.929 273 Q HN 0.464 nan 8.270 nan 0.000 0.453 274 L N 0.169 121.159 121.223 -0.388 0.000 2.072 274 L HA -0.154 4.186 4.340 0.000 0.000 0.205 274 L C 2.279 178.954 176.870 -0.326 0.000 1.079 274 L CA 0.405 55.005 54.840 -0.399 0.000 0.752 274 L CB -0.328 41.420 42.059 -0.519 0.000 0.906 274 L HN 0.245 nan 8.230 nan 0.000 0.436 275 L N 0.343 121.380 121.223 -0.310 0.000 2.012 275 L HA -0.206 4.134 4.340 0.000 0.000 0.210 275 L C 2.616 179.350 176.870 -0.225 0.000 1.073 275 L CA 2.140 56.836 54.840 -0.240 0.000 0.748 275 L CB -0.672 41.252 42.059 -0.226 0.000 0.891 275 L HN 0.162 nan 8.230 nan 0.000 0.431 276 A N -0.700 121.943 122.820 -0.295 0.000 1.902 276 A HA -0.149 4.172 4.320 0.000 0.000 0.217 276 A C 2.255 179.717 177.584 -0.202 0.000 1.181 276 A CA 1.946 53.827 52.037 -0.259 0.000 0.623 276 A CB -0.873 17.907 19.000 -0.367 0.000 0.818 276 A HN 0.513 nan 8.150 nan 0.000 0.443 277 L N -0.735 120.351 121.223 -0.227 0.000 2.017 277 L HA -0.174 4.166 4.340 0.000 0.000 0.208 277 L C 3.031 179.795 176.870 -0.177 0.000 1.073 277 L CA 1.099 55.818 54.840 -0.202 0.000 0.745 277 L CB -0.537 41.377 42.059 -0.242 0.000 0.894 277 L HN 0.407 nan 8.230 nan 0.000 0.432 278 A N -1.243 121.461 122.820 -0.193 0.000 2.131 278 A HA -0.159 4.161 4.320 0.000 0.000 0.220 278 A C 2.281 179.794 177.584 -0.119 0.000 1.158 278 A CA 1.911 53.850 52.037 -0.163 0.000 0.665 278 A CB -0.375 18.523 19.000 -0.170 0.000 0.795 278 A HN 0.388 nan 8.150 nan 0.000 0.460 279 S N -2.216 113.416 115.700 -0.114 0.000 2.540 279 S HA 0.401 4.871 4.470 0.000 0.000 0.218 279 S C 1.256 175.811 174.600 -0.073 0.000 0.977 279 S CA 0.669 58.821 58.200 -0.079 0.000 0.918 279 S CB 0.381 63.541 63.200 -0.067 0.000 0.806 279 S HN 1.553 nan 8.310 nan 0.000 0.496 280 G N 1.254 110.000 108.800 -0.090 0.000 2.159 280 G HA2 -0.144 3.816 3.960 0.000 0.000 0.227 280 G HA3 -0.144 3.816 3.960 0.000 0.000 0.227 280 G C 0.149 175.002 174.900 -0.078 0.000 0.986 280 G CA -0.100 44.954 45.100 -0.077 0.000 0.651 280 G HN 0.779 nan 8.290 nan 0.000 0.523 281 A N -0.235 122.527 122.820 -0.097 0.000 2.271 281 A HA 0.786 5.106 4.320 0.000 0.000 0.288 281 A C 0.416 177.937 177.584 -0.105 0.000 1.094 281 A CA -0.068 51.912 52.037 -0.095 0.000 0.828 281 A CB 0.742 19.677 19.000 -0.108 0.000 1.091 281 A HN 0.296 nan 8.150 nan 0.000 0.493 282 K N 0.182 120.529 120.400 -0.088 0.000 2.203 282 K HA 0.568 4.888 4.320 0.000 0.000 0.251 282 K C -0.523 176.029 176.600 -0.079 0.000 0.944 282 K CA -0.401 55.837 56.287 -0.082 0.000 0.829 282 K CB 1.950 34.416 32.500 -0.057 0.000 1.125 282 K HN 0.871 nan 8.250 nan 0.000 0.430 283 T N -1.900 112.609 114.554 -0.075 0.000 2.940 283 T HA 0.669 5.019 4.350 0.000 0.000 0.288 283 T C -0.152 174.558 174.700 0.017 0.000 1.033 283 T CA -0.819 61.256 62.100 -0.043 0.000 1.033 283 T CB 1.371 70.197 68.868 -0.071 0.000 1.079 283 T HN 0.364 nan 8.240 nan 0.000 0.496 284 V N -1.133 118.818 119.914 0.063 0.000 3.007 284 V HA 0.726 4.846 4.120 0.000 0.000 0.311 284 V C -0.635 175.530 176.094 0.118 0.000 1.120 284 V CA -1.343 61.003 62.300 0.077 0.000 0.980 284 V CB 1.852 33.681 31.823 0.010 0.000 1.033 284 V HN 1.163 nan 8.190 nan 0.000 0.429 285 K N 3.298 123.724 120.400 0.043 0.000 2.227 285 K HA 0.581 4.902 4.320 0.000 0.000 0.280 285 K C -0.157 176.274 176.600 -0.283 0.000 1.041 285 K CA -0.622 55.484 56.287 -0.302 0.000 0.905 285 K CB 1.180 33.388 32.500 -0.487 0.000 1.068 285 K HN 0.856 nan 8.250 nan 0.000 0.470 286 M N 3.610 122.992 119.600 -0.363 0.000 2.245 286 M HA -0.005 4.475 4.480 0.000 0.000 0.330 286 M C 1.529 177.671 176.300 -0.263 0.000 1.098 286 M CA 0.383 55.492 55.300 -0.318 0.000 1.172 286 M CB 0.801 33.138 32.600 -0.440 0.000 1.467 286 M HN 0.684 nan 8.290 nan 0.000 0.454 287 K N 1.818 122.086 120.400 -0.219 0.000 2.020 287 K HA -0.200 4.120 4.320 0.000 0.000 0.212 287 K C 0.967 177.574 176.600 0.012 0.000 1.050 287 K CA 2.288 58.522 56.287 -0.089 0.000 0.929 287 K CB 0.041 32.521 32.500 -0.032 0.000 0.714 287 K HN 0.736 nan 8.250 nan 0.000 0.443 288 F N -2.582 117.337 119.950 -0.052 0.000 2.925 288 F HA 0.437 4.965 4.527 0.000 0.000 0.355 288 F C 0.321 176.074 175.800 -0.078 0.000 1.073 288 F CA 0.014 57.991 58.000 -0.038 0.000 1.127 288 F CB 0.241 39.266 39.000 0.043 0.000 1.123 288 F HN 0.203 nan 8.300 nan 0.000 0.551 289 G N 1.268 109.763 108.800 -0.508 0.000 2.782 289 G HA2 -0.169 3.791 3.960 0.000 0.000 0.228 289 G HA3 -0.169 3.791 3.960 0.000 0.000 0.228 289 G C -1.217 173.350 174.900 -0.555 0.000 1.372 289 G CA -0.343 44.395 45.100 -0.603 0.000 0.862 289 G HN 0.801 nan 8.290 nan 0.000 0.547 290 H N 0.275 118.749 119.070 -0.994 0.000 2.646 290 H HA 0.571 5.127 4.556 0.000 0.000 0.328 290 H C -0.823 174.054 175.328 -0.751 0.000 0.998 290 H CA -0.642 55.025 56.048 -0.634 0.000 1.225 290 H CB 1.292 30.732 29.762 -0.538 0.000 1.457 290 H HN 0.625 nan 8.280 nan 0.000 0.505 291 H N 2.058 121.196 119.070 0.114 0.000 3.177 291 H HA 0.544 5.100 4.556 0.000 0.000 0.314 291 H C -0.025 175.410 175.328 0.179 0.000 1.059 291 H CA -0.668 55.462 56.048 0.138 0.000 1.515 291 H CB 1.669 31.505 29.762 0.122 0.000 1.672 291 H HN 0.941 nan 8.280 nan 0.000 0.514 292 G N 0.020 108.993 108.800 0.287 0.000 2.322 292 G HA2 0.421 4.381 3.960 0.000 0.000 0.295 292 G HA3 0.421 4.381 3.960 0.000 0.000 0.295 292 G C -0.269 174.760 174.900 0.216 0.000 1.369 292 G CA -0.293 44.963 45.100 0.260 0.000 0.821 292 G HN 0.661 nan 8.290 nan 0.000 0.536 293 G N -0.717 108.193 108.800 0.184 0.000 3.969 293 G HA2 0.377 4.337 3.960 0.000 0.000 0.291 293 G HA3 0.377 4.337 3.960 0.000 0.000 0.291 293 G C 0.406 175.382 174.900 0.126 0.000 1.016 293 G CA 0.639 45.826 45.100 0.144 0.000 0.819 293 G HN 0.974 nan 8.290 nan 0.000 0.493 294 N N -0.993 117.796 118.700 0.149 0.000 2.241 294 N HA 0.087 4.827 4.740 0.000 0.000 0.238 294 N C -0.374 175.152 175.510 0.028 0.000 1.244 294 N CA -0.667 52.447 53.050 0.107 0.000 0.880 294 N CB -0.586 37.989 38.487 0.148 0.000 1.179 294 N HN 0.332 nan 8.380 nan 0.000 0.513 295 H N 2.537 121.553 119.070 -0.091 0.000 2.878 295 H HA 0.232 4.788 4.556 0.000 0.000 0.290 295 H C -2.219 172.877 175.328 -0.386 0.000 1.065 295 H CA -1.368 54.441 56.048 -0.398 0.000 1.477 295 H CB 1.011 30.623 29.762 -0.250 0.000 1.484 295 H HN 0.110 nan 8.280 nan 0.000 0.504 296 P HA 0.038 nan 4.420 nan 0.000 0.282 296 P C -1.026 176.262 177.300 -0.020 0.000 1.274 296 P CA -0.152 62.819 63.100 -0.215 0.000 0.770 296 P CB 1.392 32.911 31.700 -0.301 0.000 0.867 297 V N 4.462 124.420 119.914 0.073 0.000 2.604 297 V HA 0.407 4.527 4.120 0.000 0.000 0.305 297 V C 0.373 176.567 176.094 0.167 0.000 1.043 297 V CA -0.748 61.637 62.300 0.142 0.000 0.888 297 V CB 2.172 34.113 31.823 0.198 0.000 0.995 297 V HN 0.456 nan 8.190 nan 0.000 0.429 298 K N 2.691 123.192 120.400 0.169 0.000 2.185 298 K HA 0.304 4.624 4.320 0.000 0.000 0.269 298 K C -0.573 176.115 176.600 0.147 0.000 0.987 298 K CA -0.568 55.800 56.287 0.135 0.000 0.865 298 K CB 1.213 33.755 32.500 0.071 0.000 1.090 298 K HN 0.753 nan 8.250 nan 0.000 0.450 299 D N 5.397 125.851 120.400 0.090 0.000 2.453 299 D HA -0.002 4.638 4.640 0.000 0.000 0.223 299 D C 1.344 177.565 176.300 -0.131 0.000 1.183 299 D CA -0.255 53.672 54.000 -0.122 0.000 0.933 299 D CB 0.845 41.637 40.800 -0.014 0.000 1.038 299 D HN 0.469 nan 8.370 nan 0.000 0.513 300 V N 2.065 121.879 119.914 -0.166 0.000 2.324 300 V HA -0.257 3.863 4.120 0.000 0.000 0.250 300 V C 1.909 177.948 176.094 -0.091 0.000 1.060 300 V CA 1.418 63.663 62.300 -0.091 0.000 1.042 300 V CB -0.733 31.047 31.823 -0.071 0.000 0.650 300 V HN 0.341 nan 8.190 nan 0.000 0.450 301 E N 0.609 120.729 120.200 -0.134 0.000 2.023 301 E HA -0.197 4.153 4.350 0.000 0.000 0.196 301 E C 2.312 178.864 176.600 -0.080 0.000 1.003 301 E CA 1.902 58.238 56.400 -0.106 0.000 0.809 301 E CB -0.222 29.399 29.700 -0.132 0.000 0.755 301 E HN 0.615 nan 8.360 nan 0.000 0.449 302 K N -0.086 120.265 120.400 -0.081 0.000 2.365 302 K HA -0.013 4.307 4.320 0.000 0.000 0.197 302 K C 0.259 176.840 176.600 -0.032 0.000 1.042 302 K CA 0.458 56.714 56.287 -0.051 0.000 0.987 302 K CB 0.165 32.639 32.500 -0.043 0.000 0.779 302 K HN 0.025 nan 8.250 nan 0.000 0.484 303 N N 0.053 118.734 118.700 -0.032 0.000 2.780 303 N HA -0.145 4.595 4.740 0.000 0.000 0.247 303 N C -1.202 174.309 175.510 0.002 0.000 1.076 303 N CA 0.754 53.796 53.050 -0.013 0.000 0.688 303 N CB -1.248 37.233 38.487 -0.010 0.000 0.957 303 N HN 0.091 nan 8.380 nan 0.000 0.551 304 V N -3.078 116.841 119.914 0.010 0.000 3.001 304 V HA 0.904 5.025 4.120 0.000 0.000 0.314 304 V C 0.230 176.351 176.094 0.045 0.000 1.099 304 V CA -0.862 61.453 62.300 0.024 0.000 0.989 304 V CB 2.387 34.223 31.823 0.022 0.000 1.040 304 V HN -0.037 nan 8.190 nan 0.000 0.434 305 V N 4.201 124.141 119.914 0.043 0.000 2.483 305 V HA 0.610 4.730 4.120 0.000 0.000 0.295 305 V C 0.100 176.227 176.094 0.054 0.000 1.035 305 V CA -0.402 61.929 62.300 0.051 0.000 0.896 305 V CB 1.505 33.346 31.823 0.031 0.000 0.986 305 V HN 0.952 nan 8.190 nan 0.000 0.447 306 M N 4.974 124.617 119.600 0.070 0.000 2.465 306 M HA 0.577 5.057 4.480 0.000 0.000 0.316 306 M C -1.296 175.040 176.300 0.059 0.000 1.121 306 M CA -0.722 54.618 55.300 0.067 0.000 0.934 306 M CB 2.321 34.969 32.600 0.079 0.000 1.692 306 M HN 0.291 nan 8.290 nan 0.000 0.444 307 I N 2.749 123.349 120.570 0.050 0.000 2.342 307 I HA 0.385 4.555 4.170 0.000 0.000 0.291 307 I C 0.585 176.749 176.117 0.077 0.000 1.010 307 I CA 0.050 61.374 61.300 0.040 0.000 1.308 307 I CB 0.941 38.959 38.000 0.030 0.000 1.400 307 I HN 0.772 nan 8.210 nan 0.000 0.488 308 T N 2.360 116.969 114.554 0.092 0.000 2.888 308 T HA 0.848 5.198 4.350 0.000 0.000 0.288 308 T C -0.425 174.362 174.700 0.146 0.000 1.063 308 T CA -0.972 61.208 62.100 0.133 0.000 1.010 308 T CB 2.080 71.037 68.868 0.148 0.000 1.214 308 T HN 0.618 nan 8.240 nan 0.000 0.533 309 A N 1.636 124.561 122.820 0.174 0.000 2.249 309 A HA 0.673 4.993 4.320 0.000 0.000 0.314 309 A C -0.212 177.513 177.584 0.236 0.000 1.290 309 A CA -0.646 51.504 52.037 0.187 0.000 0.893 309 A CB 0.393 19.501 19.000 0.180 0.000 1.165 309 A HN 0.630 nan 8.150 nan 0.000 0.530 310 Q N 1.204 121.133 119.800 0.216 0.000 2.377 310 Q HA 0.476 4.816 4.340 0.000 0.000 0.271 310 Q C -1.188 174.953 176.000 0.234 0.000 1.077 310 Q CA -0.562 55.381 55.803 0.233 0.000 0.820 310 Q CB 2.231 31.043 28.738 0.123 0.000 1.347 310 Q HN 0.781 nan 8.270 nan 0.000 0.444 311 N N 1.357 120.212 118.700 0.257 0.000 3.029 311 N HA 0.081 4.821 4.740 0.000 0.000 0.198 311 N C -2.119 173.445 175.510 0.090 0.000 1.444 311 N CA -0.186 52.944 53.050 0.133 0.000 0.784 311 N CB 0.068 38.597 38.487 0.069 0.000 1.539 311 N HN 0.735 nan 8.380 nan 0.000 0.582 312 H N -2.179 116.738 119.070 -0.256 0.000 2.974 312 H HA 0.656 5.212 4.556 0.000 0.000 0.366 312 H C 0.477 175.635 175.328 -0.283 0.000 1.155 312 H CA -1.030 54.900 56.048 -0.198 0.000 1.186 312 H CB 1.516 31.168 29.762 -0.183 0.000 1.799 312 H HN 0.071 nan 8.280 nan 0.000 0.541 313 G N 1.399 110.125 108.800 -0.124 0.000 2.939 313 G HA2 0.181 4.141 3.960 0.000 0.000 0.216 313 G HA3 0.181 4.141 3.960 0.000 0.000 0.216 313 G C -0.611 173.979 174.900 -0.516 0.000 1.125 313 G CA -0.037 44.879 45.100 -0.308 0.000 0.766 313 G HN 0.365 nan 8.290 nan 0.000 0.541 314 F N 0.186 120.098 119.950 -0.063 0.000 2.556 314 F HA 0.791 5.318 4.527 0.000 0.000 0.327 314 F C 0.293 176.088 175.800 -0.008 0.000 1.059 314 F CA -0.993 56.974 58.000 -0.054 0.000 0.953 314 F CB 2.399 41.361 39.000 -0.063 0.000 1.227 314 F HN 0.080 nan 8.300 nan 0.000 0.478 315 A N 0.538 123.439 122.820 0.134 0.000 2.587 315 A HA 0.745 5.065 4.320 0.000 0.000 0.293 315 A C -1.714 175.875 177.584 0.008 0.000 1.087 315 A CA -0.770 51.294 52.037 0.045 0.000 0.692 315 A CB 1.214 20.206 19.000 -0.015 0.000 1.291 315 A HN 0.455 nan 8.150 nan 0.000 0.407 316 V N 2.125 122.028 119.914 -0.019 0.000 2.488 316 V HA 0.186 4.306 4.120 0.000 0.000 0.277 316 V C 0.027 176.102 176.094 -0.032 0.000 1.046 316 V CA -0.185 62.079 62.300 -0.060 0.000 0.986 316 V CB 1.135 32.886 31.823 -0.119 0.000 0.989 316 V HN 0.853 nan 8.190 nan 0.000 0.475 317 D N 3.669 124.047 120.400 -0.037 0.000 2.343 317 D HA 0.028 4.668 4.640 0.000 0.000 0.255 317 D C 1.042 177.330 176.300 -0.020 0.000 1.187 317 D CA 0.088 54.074 54.000 -0.023 0.000 0.875 317 D CB 1.193 41.978 40.800 -0.024 0.000 1.136 317 D HN 0.749 nan 8.370 nan 0.000 0.469 318 E N 2.821 123.018 120.200 -0.005 0.000 2.347 318 E HA -0.110 4.240 4.350 0.000 0.000 0.196 318 E C 0.946 177.546 176.600 -0.000 0.000 1.008 318 E CA 0.375 56.777 56.400 0.003 0.000 0.852 318 E CB 0.172 29.883 29.700 0.018 0.000 0.783 318 E HN 0.494 nan 8.360 nan 0.000 0.505 319 A N 0.546 123.364 122.820 -0.004 0.000 2.251 319 A HA 0.021 4.341 4.320 0.000 0.000 0.209 319 A C 1.595 179.173 177.584 -0.011 0.000 1.187 319 A CA 0.808 52.843 52.037 -0.005 0.000 0.823 319 A CB -0.104 18.895 19.000 -0.003 0.000 0.846 319 A HN 0.289 nan 8.150 nan 0.000 0.486 320 T N -3.509 111.034 114.554 -0.017 0.000 3.145 320 T HA 0.413 4.763 4.350 0.000 0.000 0.281 320 T C -0.062 174.620 174.700 -0.029 0.000 1.003 320 T CA -0.324 61.761 62.100 -0.024 0.000 0.901 320 T CB -0.427 68.422 68.868 -0.032 0.000 1.112 320 T HN -0.012 nan 8.240 nan 0.000 0.535 321 L N 4.659 125.868 121.223 -0.022 0.000 2.369 321 L HA 0.388 4.728 4.340 0.000 0.000 0.279 321 L C -1.878 174.983 176.870 -0.015 0.000 1.108 321 L CA -1.688 53.140 54.840 -0.021 0.000 0.852 321 L CB 0.323 42.376 42.059 -0.009 0.000 1.169 321 L HN 0.133 nan 8.230 nan 0.000 0.452 322 P HA 0.032 nan 4.420 nan 0.000 0.269 322 P C 0.197 177.496 177.300 -0.002 0.000 1.209 322 P CA -0.243 62.848 63.100 -0.014 0.000 0.776 322 P CB 0.831 32.519 31.700 -0.020 0.000 0.876 323 A N 3.205 126.025 122.820 0.000 0.000 2.076 323 A HA -0.228 4.092 4.320 0.000 0.000 0.220 323 A C 1.744 179.338 177.584 0.016 0.000 1.160 323 A CA 1.770 53.811 52.037 0.007 0.000 0.653 323 A CB -1.544 17.458 19.000 0.004 0.000 0.801 323 A HN 0.820 nan 8.150 nan 0.000 0.455 324 N N -1.140 117.570 118.700 0.017 0.000 2.550 324 N HA 0.083 4.824 4.740 0.000 0.000 0.186 324 N C 0.126 175.666 175.510 0.050 0.000 1.110 324 N CA 0.084 53.153 53.050 0.031 0.000 0.912 324 N CB -0.158 38.343 38.487 0.024 0.000 0.968 324 N HN 0.423 nan 8.380 nan 0.000 0.448 325 L N 1.511 122.757 121.223 0.039 0.000 2.305 325 L HA 0.381 4.721 4.340 0.000 0.000 0.284 325 L C -0.153 176.753 176.870 0.060 0.000 1.013 325 L CA -0.996 53.877 54.840 0.055 0.000 0.819 325 L CB 1.642 43.716 42.059 0.025 0.000 1.227 325 L HN 0.241 nan 8.230 nan 0.000 0.417 326 R N 3.147 123.705 120.500 0.096 0.000 2.532 326 R HA 0.609 4.949 4.340 0.000 0.000 0.295 326 R C -1.364 175.000 176.300 0.107 0.000 0.968 326 R CA -0.630 55.519 56.100 0.082 0.000 0.916 326 R CB 1.838 32.175 30.300 0.061 0.000 1.124 326 R HN 0.345 nan 8.270 nan 0.000 0.463 327 V N 4.061 124.018 119.914 0.072 0.000 2.455 327 V HA 0.097 4.218 4.120 0.000 0.000 0.273 327 V C 1.247 177.377 176.094 0.059 0.000 1.045 327 V CA 0.299 62.647 62.300 0.079 0.000 0.976 327 V CB 0.996 32.850 31.823 0.052 0.000 0.993 327 V HN 1.104 nan 8.190 nan 0.000 0.475 328 T N 0.794 115.410 114.554 0.104 0.000 2.999 328 T HA 0.229 4.579 4.350 0.000 0.000 0.247 328 T C 0.364 174.877 174.700 -0.312 0.000 1.012 328 T CA 0.177 62.259 62.100 -0.029 0.000 1.048 328 T CB 0.163 69.110 68.868 0.131 0.000 1.020 328 T HN 0.648 nan 8.240 nan 0.000 0.478 329 H N 0.109 119.270 119.070 0.151 0.000 2.954 329 H HA 0.753 5.309 4.556 0.000 0.000 0.361 329 H C -1.201 174.174 175.328 0.078 0.000 1.122 329 H CA -0.770 55.369 56.048 0.153 0.000 1.217 329 H CB 1.893 31.853 29.762 0.330 0.000 1.776 329 H HN 0.100 nan 8.280 nan 0.000 0.533 330 K N 0.738 121.244 120.400 0.175 0.000 2.426 330 K HA 0.490 4.810 4.320 0.000 0.000 0.251 330 K C -0.540 176.131 176.600 0.119 0.000 0.941 330 K CA -0.999 55.356 56.287 0.112 0.000 0.808 330 K CB 2.640 35.192 32.500 0.087 0.000 1.265 330 K HN 0.520 nan 8.250 nan 0.000 0.432 331 S N 1.844 117.623 115.700 0.131 0.000 2.528 331 S HA 0.100 4.570 4.470 0.000 0.000 0.277 331 S C 0.724 175.435 174.600 0.185 0.000 1.297 331 S CA -0.482 57.844 58.200 0.210 0.000 1.052 331 S CB 0.371 63.816 63.200 0.409 0.000 0.917 331 S HN 0.511 nan 8.310 nan 0.000 0.492 332 L N 4.946 126.232 121.223 0.106 0.000 2.554 332 L HA 0.298 4.638 4.340 0.000 0.000 0.226 332 L C 1.238 178.206 176.870 0.163 0.000 1.137 332 L CA 0.947 55.828 54.840 0.068 0.000 0.863 332 L CB -0.950 41.106 42.059 -0.005 0.000 0.985 332 L HN 0.718 nan 8.230 nan 0.000 0.451 333 F N 0.121 120.054 119.950 -0.028 0.000 2.262 333 F HA -0.000 4.527 4.527 0.000 0.000 0.292 333 F C 1.764 177.570 175.800 0.009 0.000 1.081 333 F CA 1.059 58.991 58.000 -0.114 0.000 1.355 333 F CB -0.238 38.525 39.000 -0.395 0.000 1.069 333 F HN 0.336 nan 8.300 nan 0.000 0.506 334 D N -3.491 117.094 120.400 0.309 0.000 2.490 334 D HA 0.242 4.882 4.640 0.000 0.000 0.246 334 D C 1.501 177.897 176.300 0.160 0.000 1.196 334 D CA 0.816 54.940 54.000 0.207 0.000 0.812 334 D CB 0.070 40.995 40.800 0.208 0.000 1.191 334 D HN 0.240 nan 8.370 nan 0.000 0.531 335 G N 0.657 109.560 108.800 0.171 0.000 2.157 335 G HA2 -0.258 3.703 3.960 0.000 0.000 0.248 335 G HA3 -0.258 3.703 3.960 0.000 0.000 0.248 335 G C 0.495 175.460 174.900 0.109 0.000 0.979 335 G CA 0.413 45.585 45.100 0.120 0.000 0.650 335 G HN 0.875 nan 8.290 nan 0.000 0.529 336 T N -0.874 113.765 114.554 0.142 0.000 2.918 336 T HA 0.554 4.904 4.350 0.000 0.000 0.302 336 T C 0.731 175.470 174.700 0.064 0.000 1.045 336 T CA -0.155 62.001 62.100 0.093 0.000 1.114 336 T CB 1.804 70.718 68.868 0.076 0.000 0.965 336 T HN 1.166 nan 8.240 nan 0.000 0.540 337 L N 2.733 123.977 121.223 0.034 0.000 2.540 337 L HA 0.141 4.481 4.340 0.000 0.000 0.276 337 L C 1.174 178.012 176.870 -0.053 0.000 1.212 337 L CA 0.781 55.641 54.840 0.032 0.000 0.893 337 L CB 0.178 42.272 42.059 0.058 0.000 1.138 337 L HN 0.757 nan 8.230 nan 0.000 0.491 338 Q N 3.691 123.445 119.800 -0.077 0.000 2.245 338 Q HA 0.389 4.729 4.340 0.000 0.000 0.250 338 Q C 0.201 175.944 176.000 -0.427 0.000 0.830 338 Q CA 0.567 56.147 55.803 -0.372 0.000 0.950 338 Q CB 1.478 30.029 28.738 -0.312 0.000 1.124 338 Q HN 0.829 nan 8.270 nan 0.000 0.502 339 G N 1.293 110.154 108.800 0.102 0.000 2.742 339 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 339 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 339 G C -1.146 173.999 174.900 0.408 0.000 1.436 339 G CA -0.559 44.777 45.100 0.394 0.000 0.928 339 G HN 0.092 nan 8.290 nan 0.000 0.520 340 I N -1.456 119.369 120.570 0.424 0.000 3.006 340 I HA 0.752 4.922 4.170 0.000 0.000 0.306 340 I C -1.761 174.573 176.117 0.361 0.000 1.250 340 I CA -1.177 60.308 61.300 0.307 0.000 0.996 340 I CB 2.977 41.084 38.000 0.178 0.000 1.261 340 I HN 0.568 nan 8.210 nan 0.000 0.442 341 H N 2.944 122.134 119.070 0.201 0.000 2.856 341 H HA 0.485 5.041 4.556 0.000 0.000 0.355 341 H C -1.216 174.191 175.328 0.133 0.000 1.079 341 H CA -0.727 55.450 56.048 0.217 0.000 1.240 341 H CB 2.452 32.324 29.762 0.183 0.000 1.701 341 H HN 0.556 nan 8.280 nan 0.000 0.527 342 R N 2.088 122.821 120.500 0.388 0.000 2.401 342 R HA 0.061 4.401 4.340 0.000 0.000 0.299 342 R C 1.072 177.567 176.300 0.325 0.000 1.064 342 R CA 0.392 56.652 56.100 0.267 0.000 1.000 342 R CB 0.477 30.877 30.300 0.166 0.000 0.973 342 R HN 0.816 nan 8.270 nan 0.000 0.438 343 T N -0.988 113.664 114.554 0.163 0.000 2.812 343 T HA -0.156 4.194 4.350 0.000 0.000 0.264 343 T C 1.144 175.892 174.700 0.079 0.000 1.042 343 T CA 1.265 63.418 62.100 0.087 0.000 1.140 343 T CB -0.030 68.864 68.868 0.043 0.000 0.870 343 T HN 0.601 nan 8.240 nan 0.000 0.445 344 D N 1.246 121.696 120.400 0.083 0.000 2.249 344 D HA 0.009 4.649 4.640 0.000 0.000 0.205 344 D C 0.910 177.264 176.300 0.090 0.000 0.962 344 D CA 0.654 54.696 54.000 0.069 0.000 0.860 344 D CB 0.071 40.902 40.800 0.052 0.000 0.955 344 D HN 0.317 nan 8.370 nan 0.000 0.505 345 K N -0.066 120.408 120.400 0.125 0.000 2.346 345 K HA 0.377 4.697 4.320 0.000 0.000 0.238 345 K C -2.575 174.133 176.600 0.180 0.000 1.039 345 K CA -1.879 54.484 56.287 0.126 0.000 0.861 345 K CB 1.900 34.456 32.500 0.093 0.000 1.278 345 K HN -0.184 nan 8.250 nan 0.000 0.460 346 P HA 0.219 nan 4.420 nan 0.000 0.212 346 P C -1.366 176.008 177.300 0.124 0.000 1.816 346 P CA -0.058 63.120 63.100 0.130 0.000 0.944 346 P CB 0.005 31.748 31.700 0.073 0.000 1.896 347 A N 1.808 124.688 122.820 0.100 0.000 2.455 347 A HA 0.824 5.144 4.320 0.000 0.000 0.300 347 A C -1.101 176.476 177.584 -0.012 0.000 1.040 347 A CA -0.515 51.587 52.037 0.110 0.000 0.697 347 A CB 1.533 20.575 19.000 0.070 0.000 1.265 347 A HN 0.197 nan 8.150 nan 0.000 0.407 348 F N -0.194 119.612 119.950 -0.240 0.000 2.713 348 F HA 0.869 5.396 4.527 0.000 0.000 0.311 348 F C -0.374 175.523 175.800 0.162 0.000 1.141 348 F CA -0.668 57.226 58.000 -0.177 0.000 0.939 348 F CB 0.863 39.642 39.000 -0.368 0.000 1.325 348 F HN 1.024 nan 8.300 nan 0.000 0.453 349 S N 0.777 116.513 115.700 0.060 0.000 2.705 349 S HA 0.886 5.356 4.470 0.000 0.000 0.280 349 S C -2.043 172.721 174.600 0.273 0.000 1.174 349 S CA -0.722 57.498 58.200 0.032 0.000 0.823 349 S CB 2.477 65.688 63.200 0.017 0.000 1.162 349 S HN 1.200 nan 8.310 nan 0.000 0.487 350 F N 0.758 120.600 119.950 -0.180 0.000 2.588 350 F HA 0.544 5.071 4.527 0.000 0.000 0.314 350 F C 0.751 176.097 175.800 -0.756 0.000 1.134 350 F CA -0.755 56.987 58.000 -0.430 0.000 0.961 350 F CB 2.425 41.245 39.000 -0.301 0.000 1.239 350 F HN 0.771 nan 8.300 nan 0.000 0.448 351 Q N 3.430 122.210 119.800 -1.701 0.000 2.046 351 Q HA 0.192 4.532 4.340 0.000 0.000 0.200 351 Q C 1.242 176.556 176.000 -1.142 0.000 0.975 351 Q CA 1.677 56.625 55.803 -1.424 0.000 0.836 351 Q CB -0.472 27.474 28.738 -1.321 0.000 0.896 351 Q HN 0.894 nan 8.270 nan 0.000 0.428 352 G N -0.746 107.224 108.800 -1.384 0.000 2.583 352 G HA2 -0.000 3.960 3.960 0.000 0.000 0.275 352 G HA3 -0.000 3.960 3.960 0.000 0.000 0.275 352 G C -0.763 173.942 174.900 -0.324 0.000 1.342 352 G CA -0.384 44.364 45.100 -0.586 0.000 1.030 352 G HN 0.462 nan 8.290 nan 0.000 0.520 353 H N 0.674 119.807 119.070 0.105 0.000 2.725 353 H HA 0.206 4.762 4.556 0.000 0.000 0.283 353 H C -1.487 173.938 175.328 0.162 0.000 1.110 353 H CA -1.352 54.767 56.048 0.117 0.000 1.289 353 H CB 2.051 31.869 29.762 0.094 0.000 1.400 353 H HN 0.213 nan 8.280 nan 0.000 0.493 354 P HA -0.176 nan 4.420 nan 0.000 0.218 354 P C 1.446 178.975 177.300 0.382 0.000 1.148 354 P CA 1.038 64.213 63.100 0.125 0.000 0.822 354 P CB 0.430 31.987 31.700 -0.239 0.000 0.784 355 E N 0.125 120.608 120.200 0.471 0.000 2.427 355 E HA -0.035 4.315 4.350 0.000 0.000 0.196 355 E C 1.232 177.965 176.600 0.221 0.000 1.028 355 E CA 0.969 57.610 56.400 0.402 0.000 0.864 355 E CB -0.688 29.221 29.700 0.348 0.000 0.813 355 E HN 0.071 nan 8.360 nan 0.000 0.514 356 A N 0.533 123.506 122.820 0.255 0.000 5.023 356 A HA -0.467 3.853 4.320 0.000 0.000 0.346 356 A C 1.497 179.132 177.584 0.085 0.000 1.724 356 A CA 3.698 55.849 52.037 0.190 0.000 0.700 356 A CB -1.973 17.158 19.000 0.218 0.000 1.464 356 A HN 0.964 nan 8.150 nan 0.000 0.404 357 S N -2.763 112.981 115.700 0.073 0.000 3.844 357 S HA -0.147 4.323 4.470 0.000 0.000 0.253 357 S C -2.556 172.042 174.600 -0.003 0.000 1.730 357 S CA 1.511 59.718 58.200 0.013 0.000 3.916 357 S CB -2.335 60.858 63.200 -0.012 0.000 0.394 357 S HN 1.539 nan 8.310 nan 0.000 0.460 358 P HA 0.590 nan 4.420 nan 0.000 0.287 358 P C 0.024 177.353 177.300 0.048 0.000 1.281 358 P CA 1.161 64.258 63.100 -0.005 0.000 0.781 358 P CB 0.843 32.536 31.700 -0.012 0.000 0.903 359 G N 3.611 112.449 108.800 0.064 0.000 2.351 359 G HA2 0.159 4.119 3.960 0.000 0.000 0.353 359 G HA3 0.159 4.119 3.960 0.000 0.000 0.353 359 G C -3.356 171.604 174.900 0.101 0.000 1.358 359 G CA -0.998 44.154 45.100 0.087 0.000 0.995 359 G HN 0.371 nan 8.290 nan 0.000 0.611 360 P HA 0.301 nan 4.420 nan 0.000 0.271 360 P C 0.046 177.460 177.300 0.189 0.000 1.218 360 P CA 0.009 63.128 63.100 0.032 0.000 0.780 360 P CB 0.182 31.906 31.700 0.039 0.000 0.901 361 H N -0.227 118.888 119.070 0.074 0.000 2.524 361 H HA 0.022 4.578 4.556 0.000 0.000 0.280 361 H C 0.533 175.909 175.328 0.079 0.000 1.018 361 H CA -0.241 55.858 56.048 0.086 0.000 1.165 361 H CB 0.023 29.834 29.762 0.080 0.000 1.411 361 H HN 0.393 nan 8.280 nan 0.000 0.569 362 D N 1.514 122.016 120.400 0.171 0.000 2.182 362 D HA -0.144 4.497 4.640 0.000 0.000 0.201 362 D C 1.974 178.319 176.300 0.075 0.000 0.986 362 D CA 1.140 55.205 54.000 0.108 0.000 0.847 362 D CB 0.002 40.849 40.800 0.079 0.000 0.942 362 D HN 0.465 nan 8.370 nan 0.000 0.467 363 A N -0.004 122.859 122.820 0.071 0.000 2.307 363 A HA 0.457 4.777 4.320 0.000 0.000 0.218 363 A C 2.027 179.608 177.584 -0.005 0.000 1.228 363 A CA 0.698 52.707 52.037 -0.048 0.000 0.857 363 A CB -0.134 18.804 19.000 -0.103 0.000 0.897 363 A HN 0.144 nan 8.150 nan 0.000 0.495 364 A N 1.314 124.215 122.820 0.134 0.000 2.076 364 A HA -0.016 4.304 4.320 0.000 0.000 0.220 364 A C -0.114 177.636 177.584 0.277 0.000 1.160 364 A CA 1.551 53.757 52.037 0.282 0.000 0.653 364 A CB -1.071 18.061 19.000 0.221 0.000 0.801 364 A HN 0.440 nan 8.150 nan 0.000 0.455 365 P HA -0.084 nan 4.420 nan 0.000 0.223 365 P C 1.334 178.674 177.300 0.066 0.000 1.151 365 P CA 0.505 63.663 63.100 0.097 0.000 0.787 365 P CB -0.130 31.597 31.700 0.044 0.000 0.788 366 L N -1.953 119.242 121.223 -0.046 0.000 2.137 366 L HA -0.190 4.150 4.340 0.000 0.000 0.213 366 L C 2.249 179.054 176.870 -0.108 0.000 1.085 366 L CA 1.735 56.499 54.840 -0.125 0.000 0.760 366 L CB -1.099 40.740 42.059 -0.366 0.000 0.893 366 L HN -0.125 nan 8.230 nan 0.000 0.434 367 F N -0.150 119.823 119.950 0.039 0.000 2.102 367 F HA -0.228 4.299 4.527 0.000 0.000 0.298 367 F C 2.362 178.218 175.800 0.094 0.000 1.105 367 F CA 1.522 59.577 58.000 0.092 0.000 1.239 367 F CB -0.698 38.366 39.000 0.107 0.000 0.991 367 F HN 0.166 nan 8.300 nan 0.000 0.474 368 D N -1.157 119.399 120.400 0.260 0.000 2.133 368 D HA -0.259 4.381 4.640 0.000 0.000 0.195 368 D C 2.040 178.415 176.300 0.125 0.000 0.997 368 D CA 1.786 55.883 54.000 0.161 0.000 0.840 368 D CB -0.828 40.041 40.800 0.115 0.000 0.947 368 D HN 0.321 nan 8.370 nan 0.000 0.452 369 H N -0.212 118.848 119.070 -0.018 0.000 2.422 369 H HA -0.150 4.406 4.556 0.000 0.000 0.298 369 H C 1.723 177.005 175.328 -0.076 0.000 1.098 369 H CA 1.013 56.976 56.048 -0.142 0.000 1.315 369 H CB -0.483 29.047 29.762 -0.387 0.000 1.382 369 H HN 0.067 nan 8.280 nan 0.000 0.523 370 F N 0.508 120.359 119.950 -0.165 0.000 2.206 370 F HA -0.074 4.453 4.527 0.000 0.000 0.298 370 F C 2.035 177.742 175.800 -0.156 0.000 1.090 370 F CA 0.730 58.645 58.000 -0.141 0.000 1.323 370 F CB -0.373 38.576 39.000 -0.085 0.000 1.028 370 F HN 0.134 nan 8.300 nan 0.000 0.492 371 I N 0.213 120.712 120.570 -0.118 0.000 2.226 371 I HA -0.259 3.911 4.170 0.000 0.000 0.245 371 I C 2.287 178.220 176.117 -0.308 0.000 1.100 371 I CA 1.340 62.467 61.300 -0.289 0.000 1.374 371 I CB -1.395 36.550 38.000 -0.090 0.000 1.057 371 I HN 0.233 nan 8.210 nan 0.000 0.413 372 E N 1.057 121.160 120.200 -0.162 0.000 2.033 372 E HA -0.225 4.125 4.350 0.000 0.000 0.199 372 E C 2.446 178.947 176.600 -0.165 0.000 1.011 372 E CA 1.242 57.573 56.400 -0.115 0.000 0.815 372 E CB -0.168 29.507 29.700 -0.042 0.000 0.755 372 E HN 0.391 nan 8.360 nan 0.000 0.451 373 L N 0.722 121.811 121.223 -0.224 0.000 2.034 373 L HA -0.289 4.051 4.340 0.000 0.000 0.217 373 L C 2.488 179.255 176.870 -0.171 0.000 1.077 373 L CA 1.284 56.005 54.840 -0.200 0.000 0.769 373 L CB -0.639 41.274 42.059 -0.243 0.000 0.890 373 L HN 0.268 nan 8.230 nan 0.000 0.435 374 I N -0.478 119.889 120.570 -0.338 0.000 2.133 374 I HA -0.278 3.892 4.170 0.000 0.000 0.238 374 I C 2.442 178.439 176.117 -0.199 0.000 1.074 374 I CA 1.335 62.421 61.300 -0.357 0.000 1.342 374 I CB -0.467 37.076 38.000 -0.760 0.000 1.053 374 I HN 0.251 nan 8.210 nan 0.000 0.404 375 E N 0.462 120.490 120.200 -0.287 0.000 2.187 375 E HA -0.332 4.018 4.350 0.000 0.000 0.199 375 E C 2.170 178.755 176.600 -0.026 0.000 1.004 375 E CA 1.722 58.062 56.400 -0.101 0.000 0.813 375 E CB -0.145 29.516 29.700 -0.064 0.000 0.736 375 E HN 0.552 nan 8.360 nan 0.000 0.468 376 Q N -0.068 119.713 119.800 -0.032 0.000 2.096 376 Q HA -0.209 4.131 4.340 0.000 0.000 0.197 376 Q C 2.102 178.122 176.000 0.034 0.000 0.964 376 Q CA 1.053 56.857 55.803 0.002 0.000 0.838 376 Q CB -0.361 28.379 28.738 0.004 0.000 0.906 376 Q HN 0.376 nan 8.270 nan 0.000 0.444 377 Y N 1.516 121.775 120.300 -0.068 0.000 2.165 377 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 377 Y C 2.107 177.995 175.900 -0.020 0.000 1.155 377 Y CA 2.119 60.193 58.100 -0.044 0.000 1.164 377 Y CB -0.079 38.344 38.460 -0.061 0.000 0.978 377 Y HN 0.054 nan 8.280 nan 0.000 0.513 378 R N 0.212 120.656 120.500 -0.092 0.000 2.081 378 R HA -0.139 4.201 4.340 0.000 0.000 0.235 378 R C 2.380 178.609 176.300 -0.118 0.000 1.131 378 R CA 1.617 57.640 56.100 -0.127 0.000 0.960 378 R CB -0.265 30.054 30.300 0.032 0.000 0.856 378 R HN 0.273 nan 8.270 nan 0.000 0.436 379 K N -0.108 120.253 120.400 -0.065 0.000 2.211 379 K HA -0.065 4.255 4.320 0.000 0.000 0.204 379 K C 0.467 177.022 176.600 -0.075 0.000 1.047 379 K CA 1.066 57.324 56.287 -0.047 0.000 0.935 379 K CB 0.077 32.564 32.500 -0.022 0.000 0.728 379 K HN 0.177 nan 8.250 nan 0.000 0.452 380 T N 0.000 114.480 114.554 -0.124 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 380 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658