REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bxr_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3 K N 5.436 125.841 120.400 0.008 0.000 2.263 3 K HA 0.625 4.946 4.320 0.002 0.000 0.282 3 K C 0.131 176.741 176.600 0.015 0.000 1.089 3 K CA -0.382 55.911 56.287 0.011 0.000 0.907 3 K CB 0.880 33.385 32.500 0.009 0.000 1.148 3 K HN 0.600 nan 8.250 nan 0.000 0.470 4 S N 1.344 117.056 115.700 0.021 0.000 2.624 4 S HA 0.704 5.175 4.470 0.002 0.000 0.263 4 S C -0.042 174.577 174.600 0.032 0.000 1.287 4 S CA -0.954 57.267 58.200 0.034 0.000 0.990 4 S CB 1.298 64.525 63.200 0.046 0.000 0.950 4 S HN 0.684 nan 8.310 nan 0.000 0.561 5 A N 0.243 123.089 122.820 0.044 0.000 2.597 5 A HA 0.739 5.060 4.320 0.002 0.000 0.292 5 A C -1.510 176.098 177.584 0.041 0.000 1.057 5 A CA -0.867 51.189 52.037 0.031 0.000 0.674 5 A CB 1.057 20.065 19.000 0.014 0.000 1.278 5 A HN 1.456 nan 8.150 nan 0.000 0.416 6 L N 0.218 121.449 121.223 0.013 0.000 2.612 6 L HA 0.905 5.246 4.340 0.002 0.000 0.256 6 L C -2.222 174.632 176.870 -0.026 0.000 0.949 6 L CA -0.663 54.163 54.840 -0.022 0.000 0.867 6 L CB 1.841 43.862 42.059 -0.063 0.000 1.417 6 L HN 1.060 nan 8.230 nan 0.000 0.414 7 L N 3.932 125.150 121.223 -0.008 0.000 2.341 7 L HA 0.896 5.237 4.340 0.002 0.000 0.278 7 L C -1.442 175.481 176.870 0.088 0.000 1.005 7 L CA -0.332 54.533 54.840 0.042 0.000 0.818 7 L CB 1.986 44.072 42.059 0.045 0.000 1.259 7 L HN 0.542 nan 8.230 nan 0.000 0.418 8 V N 5.781 125.727 119.914 0.052 0.000 2.638 8 V HA 0.476 4.597 4.120 0.002 0.000 0.306 8 V C -0.060 176.072 176.094 0.063 0.000 1.052 8 V CA -0.650 61.679 62.300 0.048 0.000 0.885 8 V CB 1.868 33.688 31.823 -0.004 0.000 0.999 8 V HN 0.663 nan 8.190 nan 0.000 0.424 9 L N 2.253 123.530 121.223 0.091 0.000 2.400 9 L HA 0.485 4.826 4.340 0.002 0.000 0.264 9 L C 1.616 178.515 176.870 0.049 0.000 1.061 9 L CA -0.426 54.461 54.840 0.078 0.000 0.799 9 L CB 1.062 43.195 42.059 0.123 0.000 1.240 9 L HN 0.703 nan 8.230 nan 0.000 0.461 10 E N 0.817 121.046 120.200 0.048 0.000 2.065 10 E HA -0.285 4.066 4.350 0.002 0.000 0.201 10 E C 1.285 177.908 176.600 0.038 0.000 1.016 10 E CA 2.041 58.470 56.400 0.048 0.000 0.818 10 E CB 0.013 29.748 29.700 0.058 0.000 0.749 10 E HN 0.809 nan 8.360 nan 0.000 0.453 11 D N -0.874 119.550 120.400 0.039 0.000 2.389 11 D HA -0.121 4.520 4.640 0.002 0.000 0.221 11 D C 1.259 177.567 176.300 0.013 0.000 0.974 11 D CA 1.281 55.297 54.000 0.028 0.000 0.923 11 D CB -0.117 40.702 40.800 0.031 0.000 0.892 11 D HN 0.373 nan 8.370 nan 0.000 0.518 12 G N -0.807 108.000 108.800 0.012 0.000 2.175 12 G HA2 -0.245 3.716 3.960 0.002 0.000 0.244 12 G HA3 -0.245 3.716 3.960 0.002 0.000 0.244 12 G C 0.328 175.204 174.900 -0.039 0.000 0.982 12 G CA 0.281 45.376 45.100 -0.008 0.000 0.641 12 G HN 0.501 nan 8.290 nan 0.000 0.527 13 T N 1.710 116.243 114.554 -0.035 0.000 2.888 13 T HA 0.465 4.816 4.350 0.002 0.000 0.301 13 T C 0.322 174.902 174.700 -0.200 0.000 1.001 13 T CA 0.410 62.429 62.100 -0.134 0.000 1.147 13 T CB 1.262 70.051 68.868 -0.132 0.000 0.931 13 T HN 0.486 nan 8.240 nan 0.000 0.541 14 Q N 1.603 121.175 119.800 -0.379 0.000 2.309 14 Q HA 0.574 4.915 4.340 0.002 0.000 0.264 14 Q C -1.214 174.367 176.000 -0.699 0.000 1.008 14 Q CA -0.599 54.970 55.803 -0.390 0.000 0.853 14 Q CB 1.661 30.205 28.738 -0.324 0.000 1.314 14 Q HN 0.582 nan 8.270 nan 0.000 0.448 15 F N 1.261 121.056 119.950 -0.258 0.000 2.499 15 F HA 0.302 4.830 4.527 0.001 0.000 0.333 15 F C -0.177 175.471 175.800 -0.252 0.000 1.138 15 F CA -0.759 57.132 58.000 -0.181 0.000 0.945 15 F CB 1.364 40.298 39.000 -0.111 0.000 1.181 15 F HN 0.427 nan 8.300 nan 0.000 0.435 16 H N 2.689 121.819 119.070 0.100 0.000 2.597 16 H HA 0.563 5.119 4.556 0.002 0.000 0.303 16 H C 0.243 175.598 175.328 0.045 0.000 1.057 16 H CA -0.239 55.840 56.048 0.052 0.000 1.261 16 H CB 1.464 31.232 29.762 0.009 0.000 1.397 16 H HN 0.876 nan 8.280 nan 0.000 0.461 17 G N 2.404 111.282 108.800 0.131 0.000 3.340 17 G HA2 0.374 4.335 3.960 0.002 0.000 0.176 17 G HA3 0.374 4.335 3.960 0.002 0.000 0.176 17 G C -0.569 174.362 174.900 0.052 0.000 1.103 17 G CA -0.663 44.482 45.100 0.075 0.000 0.779 17 G HN 0.515 nan 8.290 nan 0.000 0.673 18 R N -0.781 119.733 120.500 0.024 0.000 2.725 18 R HA 0.700 5.041 4.340 0.002 0.000 0.277 18 R C -1.015 175.288 176.300 0.005 0.000 0.987 18 R CA -0.493 55.616 56.100 0.015 0.000 0.901 18 R CB 1.867 32.171 30.300 0.008 0.000 1.207 18 R HN 0.705 nan 8.270 nan 0.000 0.463 19 A N 3.709 126.533 122.820 0.007 0.000 2.328 19 A HA 0.414 4.735 4.320 0.002 0.000 0.284 19 A C 0.686 178.270 177.584 0.000 0.000 1.160 19 A CA -0.716 51.323 52.037 0.003 0.000 0.818 19 A CB -0.096 18.908 19.000 0.006 0.000 1.087 19 A HN 0.848 nan 8.150 nan 0.000 0.504 20 I N -0.090 120.478 120.570 -0.003 0.000 4.338 20 I HA 0.485 4.656 4.170 0.002 0.000 0.329 20 I C 0.687 176.809 176.117 0.009 0.000 1.378 20 I CA 0.163 61.462 61.300 -0.001 0.000 1.170 20 I CB 0.356 38.349 38.000 -0.013 0.000 1.206 20 I HN 0.542 nan 8.210 nan 0.000 0.432 21 G N 0.995 109.800 108.800 0.008 0.000 3.212 21 G HA2 0.766 4.727 3.960 0.002 0.000 0.188 21 G HA3 0.766 4.727 3.960 0.002 0.000 0.188 21 G C -0.562 174.344 174.900 0.011 0.000 1.254 21 G CA -0.388 44.721 45.100 0.015 0.000 0.957 21 G HN 0.311 nan 8.290 nan 0.000 0.596 22 A N -0.775 122.050 122.820 0.009 0.000 2.448 22 A HA 0.530 4.851 4.320 0.002 0.000 0.239 22 A C 0.716 178.302 177.584 0.003 0.000 1.080 22 A CA 0.385 52.424 52.037 0.003 0.000 0.779 22 A CB -0.312 18.688 19.000 0.000 0.000 1.026 22 A HN 0.600 nan 8.150 nan 0.000 0.499 23 T N 0.645 115.200 114.554 0.002 0.000 2.904 23 T HA 0.616 4.967 4.350 0.002 0.000 0.290 23 T C 0.797 175.499 174.700 0.003 0.000 1.018 23 T CA 0.803 62.905 62.100 0.003 0.000 1.075 23 T CB 1.109 69.979 68.868 0.004 0.000 0.986 23 T HN 2.060 nan 8.240 nan 0.000 0.523 24 G N 1.307 110.109 108.800 0.005 0.000 2.265 24 G HA2 0.258 4.219 3.960 0.002 0.000 0.246 24 G HA3 0.258 4.219 3.960 0.002 0.000 0.246 24 G C -0.577 174.326 174.900 0.005 0.000 1.299 24 G CA -0.221 44.882 45.100 0.005 0.000 1.117 24 G HN 1.293 nan 8.290 nan 0.000 0.485 25 S N -0.645 115.059 115.700 0.006 0.000 2.542 25 S HA 0.984 5.455 4.470 0.002 0.000 0.293 25 S C -0.292 174.309 174.600 0.002 0.000 1.089 25 S CA 0.730 58.933 58.200 0.004 0.000 0.961 25 S CB 1.852 65.058 63.200 0.011 0.000 1.062 25 S HN 2.498 nan 8.310 nan 0.000 0.483 26 A N 2.079 124.893 122.820 -0.009 0.000 2.422 26 A HA 0.807 5.128 4.320 0.002 0.000 0.302 26 A C -1.250 176.305 177.584 -0.047 0.000 1.041 26 A CA -0.703 51.320 52.037 -0.023 0.000 0.708 26 A CB 1.676 20.657 19.000 -0.032 0.000 1.257 26 A HN 1.178 nan 8.150 nan 0.000 0.414 27 V N 1.073 120.947 119.914 -0.068 0.000 2.760 27 V HA 0.937 5.058 4.120 0.002 0.000 0.309 27 V C 0.497 176.366 176.094 -0.375 0.000 1.077 27 V CA 0.376 62.587 62.300 -0.148 0.000 0.910 27 V CB 1.638 33.450 31.823 -0.018 0.000 1.008 27 V HN 1.869 nan 8.190 nan 0.000 0.424 28 G N 2.744 111.144 108.800 -0.666 0.000 2.341 28 G HA2 0.427 4.388 3.960 0.002 0.000 0.299 28 G HA3 0.427 4.388 3.960 0.002 0.000 0.299 28 G C -1.625 172.834 174.900 -0.735 0.000 1.274 28 G CA -0.606 43.899 45.100 -0.991 0.000 0.853 28 G HN 0.692 nan 8.290 nan 0.000 0.493 29 E N -0.595 119.343 120.200 -0.436 0.000 2.301 29 E HA 0.508 4.859 4.350 0.002 0.000 0.275 29 E C -0.524 175.997 176.600 -0.132 0.000 1.030 29 E CA -0.489 55.808 56.400 -0.171 0.000 0.852 29 E CB 1.506 31.199 29.700 -0.013 0.000 1.060 29 E HN 0.243 nan 8.360 nan 0.000 0.401 30 V N 5.662 125.519 119.914 -0.096 0.000 2.383 30 V HA 0.246 4.367 4.120 0.002 0.000 0.275 30 V C -0.060 175.983 176.094 -0.084 0.000 1.036 30 V CA -0.439 61.804 62.300 -0.095 0.000 0.889 30 V CB 0.979 32.749 31.823 -0.089 0.000 0.985 30 V HN 0.523 nan 8.190 nan 0.000 0.459 31 V N 3.539 123.372 119.914 -0.134 0.000 2.769 31 V HA 0.797 4.918 4.120 0.002 0.000 0.312 31 V C -0.742 175.245 176.094 -0.178 0.000 1.061 31 V CA -0.954 61.201 62.300 -0.241 0.000 0.931 31 V CB 1.833 33.355 31.823 -0.501 0.000 1.010 31 V HN 0.693 nan 8.190 nan 0.000 0.433 32 F N 2.016 121.863 119.950 -0.172 0.000 2.443 32 F HA 0.771 5.300 4.527 0.002 0.000 0.335 32 F C -0.581 175.207 175.800 -0.020 0.000 1.104 32 F CA -1.158 56.778 58.000 -0.106 0.000 1.013 32 F CB 1.435 40.377 39.000 -0.098 0.000 1.136 32 F HN 0.680 nan 8.300 nan 0.000 0.470 33 N N 2.156 120.986 118.700 0.217 0.000 2.346 33 N HA 0.192 4.933 4.740 0.002 0.000 0.289 33 N C 0.180 175.861 175.510 0.284 0.000 1.027 33 N CA -0.079 53.113 53.050 0.236 0.000 0.864 33 N CB 2.157 40.724 38.487 0.134 0.000 1.370 33 N HN 0.908 nan 8.380 nan 0.000 0.481 34 T N -0.809 113.937 114.554 0.320 0.000 3.129 34 T HA 0.136 4.487 4.350 0.002 0.000 0.251 34 T C 0.615 175.434 174.700 0.198 0.000 1.117 34 T CA -0.106 62.152 62.100 0.262 0.000 1.034 34 T CB -0.176 68.864 68.868 0.287 0.000 0.968 34 T HN 0.248 nan 8.240 nan 0.000 0.526 35 S N 1.741 117.551 115.700 0.183 0.000 2.515 35 S HA 0.257 4.728 4.470 0.002 0.000 0.285 35 S C 1.098 175.779 174.600 0.135 0.000 1.265 35 S CA -0.286 57.998 58.200 0.141 0.000 1.079 35 S CB 0.095 63.373 63.200 0.129 0.000 0.877 35 S HN 0.461 nan 8.310 nan 0.000 0.493 36 M N 2.711 122.351 119.600 0.066 0.000 2.556 36 M HA 0.051 4.532 4.480 0.002 0.000 0.245 36 M C 0.542 176.819 176.300 -0.038 0.000 1.128 36 M CA 0.298 55.569 55.300 -0.049 0.000 1.069 36 M CB -0.168 32.259 32.600 -0.287 0.000 1.469 36 M HN 0.601 nan 8.290 nan 0.000 0.494 37 T N -3.085 111.485 114.554 0.025 0.000 2.896 37 T HA 0.667 5.018 4.350 0.002 0.000 0.297 37 T C 0.559 175.262 174.700 0.004 0.000 1.108 37 T CA -0.176 61.937 62.100 0.021 0.000 1.004 37 T CB 1.974 70.825 68.868 -0.027 0.000 1.159 37 T HN 0.284 nan 8.240 nan 0.000 0.499 38 G N 0.747 109.477 108.800 -0.117 0.000 2.142 38 G HA2 -0.301 3.660 3.960 0.002 0.000 0.225 38 G HA3 -0.301 3.660 3.960 0.002 0.000 0.225 38 G C 0.396 175.172 174.900 -0.208 0.000 1.015 38 G CA 0.597 45.575 45.100 -0.203 0.000 0.716 38 G HN 1.296 nan 8.290 nan 0.000 0.508 39 Y N -1.363 118.914 120.300 -0.037 0.000 2.274 39 Y HA -0.085 4.466 4.550 0.001 0.000 0.290 39 Y C 2.450 178.301 175.900 -0.082 0.000 1.145 39 Y CA 1.849 59.918 58.100 -0.051 0.000 1.203 39 Y CB -0.558 37.879 38.460 -0.039 0.000 0.984 39 Y HN 0.459 nan 8.280 nan 0.000 0.533 40 Q N 0.886 120.380 119.800 -0.509 0.000 2.124 40 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 40 Q C 1.614 177.519 176.000 -0.159 0.000 0.977 40 Q CA 2.099 57.718 55.803 -0.306 0.000 0.850 40 Q CB -0.038 28.412 28.738 -0.480 0.000 0.901 40 Q HN 0.675 nan 8.270 nan 0.000 0.429 41 E N 0.267 120.366 120.200 -0.169 0.000 2.152 41 E HA -0.097 4.254 4.350 0.002 0.000 0.192 41 E C 1.800 178.413 176.600 0.022 0.000 0.983 41 E CA 0.983 57.342 56.400 -0.068 0.000 0.818 41 E CB 0.049 29.697 29.700 -0.087 0.000 0.758 41 E HN 0.402 nan 8.360 nan 0.000 0.467 42 I N 0.340 120.919 120.570 0.015 0.000 2.233 42 I HA -0.233 3.938 4.170 0.002 0.000 0.243 42 I C 1.938 178.078 176.117 0.038 0.000 1.093 42 I CA 0.840 62.178 61.300 0.064 0.000 1.380 42 I CB -0.028 37.962 38.000 -0.017 0.000 1.067 42 I HN 0.112 nan 8.210 nan 0.000 0.413 43 L N 0.159 121.383 121.223 0.002 0.000 2.187 43 L HA -0.194 4.147 4.340 0.002 0.000 0.213 43 L C 2.243 179.190 176.870 0.128 0.000 1.100 43 L CA 1.796 56.652 54.840 0.026 0.000 0.765 43 L CB -0.777 41.318 42.059 0.060 0.000 0.904 43 L HN 0.437 nan 8.230 nan 0.000 0.437 44 T N -5.151 109.495 114.554 0.153 0.000 3.145 44 T HA 0.037 4.388 4.350 0.002 0.000 0.255 44 T C 0.379 175.261 174.700 0.303 0.000 1.039 44 T CA -0.483 61.751 62.100 0.223 0.000 0.928 44 T CB -0.195 68.765 68.868 0.153 0.000 1.029 44 T HN -0.017 nan 8.240 nan 0.000 0.554 45 D N 2.628 123.205 120.400 0.295 0.000 2.339 45 D HA 0.266 4.907 4.640 0.002 0.000 0.241 45 D C -1.509 174.879 176.300 0.147 0.000 1.183 45 D CA -2.595 51.535 54.000 0.217 0.000 0.859 45 D CB 1.846 42.803 40.800 0.260 0.000 1.067 45 D HN -0.021 nan 8.370 nan 0.000 0.484 46 P HA -0.146 nan 4.420 nan 0.000 0.217 46 P C 1.123 178.332 177.300 -0.151 0.000 1.148 46 P CA 0.930 63.719 63.100 -0.518 0.000 0.834 46 P CB 0.169 31.556 31.700 -0.522 0.000 0.783 47 S N -2.205 113.420 115.700 -0.125 0.000 2.528 47 S HA -0.153 4.318 4.470 0.002 0.000 0.244 47 S C 0.903 175.362 174.600 -0.235 0.000 0.982 47 S CA 0.947 59.040 58.200 -0.179 0.000 0.953 47 S CB -0.981 62.067 63.200 -0.253 0.000 0.754 47 S HN 0.274 nan 8.310 nan 0.000 0.529 48 Y N 0.997 121.350 120.300 0.089 0.000 2.524 48 Y HA 0.377 4.928 4.550 0.002 0.000 0.266 48 Y C 1.174 177.146 175.900 0.120 0.000 1.180 48 Y CA -0.882 57.278 58.100 0.099 0.000 1.244 48 Y CB -0.163 38.348 38.460 0.085 0.000 1.125 48 Y HN 0.037 nan 8.280 nan 0.000 0.524 49 S N 1.191 117.040 115.700 0.247 0.000 2.552 49 S HA 0.037 4.508 4.470 0.002 0.000 0.289 49 S C 0.920 175.641 174.600 0.202 0.000 1.304 49 S CA -0.023 58.322 58.200 0.241 0.000 1.063 49 S CB 0.084 63.417 63.200 0.223 0.000 0.848 49 S HN 0.632 nan 8.310 nan 0.000 0.499 50 R N 0.957 121.562 120.500 0.174 0.000 3.875 50 R HA -0.175 4.166 4.340 0.002 0.000 0.321 50 R C -0.475 175.858 176.300 0.054 0.000 1.196 50 R CA 0.973 57.161 56.100 0.146 0.000 0.868 50 R CB -2.147 28.316 30.300 0.271 0.000 1.333 50 R HN 0.744 nan 8.270 nan 0.000 0.522 51 Q N 0.221 120.065 119.800 0.073 0.000 2.377 51 Q HA 0.612 4.953 4.340 0.002 0.000 0.271 51 Q C -0.413 175.573 176.000 -0.024 0.000 1.077 51 Q CA -0.967 54.850 55.803 0.023 0.000 0.820 51 Q CB 2.178 30.992 28.738 0.126 0.000 1.347 51 Q HN 0.108 nan 8.270 nan 0.000 0.444 52 I N 1.758 122.275 120.570 -0.088 0.000 2.312 52 I HA 0.206 4.377 4.170 0.002 0.000 0.290 52 I C -0.607 175.431 176.117 -0.132 0.000 1.008 52 I CA -0.784 60.451 61.300 -0.109 0.000 1.226 52 I CB 1.445 39.367 38.000 -0.129 0.000 1.371 52 I HN 0.274 nan 8.210 nan 0.000 0.468 53 V N 5.905 125.723 119.914 -0.159 0.000 2.408 53 V HA 0.212 4.333 4.120 0.002 0.000 0.267 53 V C 0.375 176.373 176.094 -0.162 0.000 1.047 53 V CA -0.226 61.946 62.300 -0.213 0.000 0.937 53 V CB 0.981 32.604 31.823 -0.333 0.000 0.999 53 V HN 0.690 nan 8.190 nan 0.000 0.472 54 T N 7.125 121.598 114.554 -0.135 0.000 2.795 54 T HA 0.607 4.958 4.350 0.002 0.000 0.282 54 T C -0.256 174.412 174.700 -0.052 0.000 0.980 54 T CA -0.273 61.764 62.100 -0.106 0.000 1.012 54 T CB 0.866 69.675 68.868 -0.099 0.000 0.936 54 T HN 0.348 nan 8.240 nan 0.000 0.457 55 L N 3.140 124.327 121.223 -0.061 0.000 2.296 55 L HA 0.335 4.676 4.340 0.002 0.000 0.286 55 L C 1.968 178.827 176.870 -0.019 0.000 1.023 55 L CA -0.659 54.175 54.840 -0.010 0.000 0.812 55 L CB 1.679 43.732 42.059 -0.010 0.000 1.223 55 L HN 0.852 nan 8.230 nan 0.000 0.421 56 T N -0.176 114.401 114.554 0.039 0.000 2.904 56 T HA -0.160 4.191 4.350 0.002 0.000 0.267 56 T C 0.624 175.333 174.700 0.016 0.000 1.059 56 T CA 0.631 62.733 62.100 0.003 0.000 1.137 56 T CB -0.211 68.674 68.868 0.028 0.000 0.879 56 T HN 0.313 nan 8.240 nan 0.000 0.467 57 Y N 4.991 125.282 120.300 -0.015 0.000 2.496 57 Y HA 0.285 4.836 4.550 0.001 0.000 0.334 57 Y C -1.543 174.316 175.900 -0.067 0.000 1.080 57 Y CA -3.129 54.960 58.100 -0.018 0.000 1.355 57 Y CB 1.059 39.536 38.460 0.029 0.000 1.193 57 Y HN -0.016 nan 8.280 nan 0.000 0.523 58 P HA -0.209 nan 4.420 nan 0.000 0.215 58 P C -0.248 176.591 177.300 -0.768 0.000 1.157 58 P CA 1.659 64.293 63.100 -0.777 0.000 0.874 58 P CB 0.089 31.337 31.700 -0.753 0.000 0.790 59 H N 0.375 119.042 119.070 -0.672 0.000 2.761 59 H HA 0.223 4.780 4.556 0.002 0.000 0.284 59 H C 0.229 175.475 175.328 -0.138 0.000 1.105 59 H CA -0.262 55.629 56.048 -0.261 0.000 1.352 59 H CB 0.212 29.920 29.762 -0.090 0.000 1.423 59 H HN 0.076 nan 8.280 nan 0.000 0.464 60 I N 1.808 122.307 120.570 -0.119 0.000 2.354 60 I HA 0.218 4.389 4.170 0.002 0.000 0.286 60 I C 1.130 176.950 176.117 -0.495 0.000 1.007 60 I CA -0.054 61.055 61.300 -0.318 0.000 1.167 60 I CB 1.233 39.043 38.000 -0.316 0.000 1.320 60 I HN 0.880 nan 8.210 nan 0.000 0.458 61 G N 5.095 113.421 108.800 -0.789 0.000 2.155 61 G HA2 -0.213 3.748 3.960 0.002 0.000 0.130 61 G HA3 -0.213 3.748 3.960 0.002 0.000 0.130 61 G C 0.662 175.531 174.900 -0.053 0.000 1.027 61 G CA -0.455 44.332 45.100 -0.522 0.000 0.705 61 G HN 0.486 nan 8.290 nan 0.000 0.496 62 N N 0.229 118.959 118.700 0.050 0.000 2.272 62 N HA -0.080 4.661 4.740 0.002 0.000 0.185 62 N C 2.204 177.777 175.510 0.105 0.000 1.014 62 N CA 2.038 55.142 53.050 0.090 0.000 0.870 62 N CB -0.057 38.499 38.487 0.115 0.000 0.975 62 N HN 1.063 nan 8.380 nan 0.000 0.433 63 V N -4.075 115.945 119.914 0.176 0.000 3.319 63 V HA 0.559 4.680 4.120 0.002 0.000 0.317 63 V C 1.220 177.349 176.094 0.059 0.000 1.411 63 V CA -0.037 62.313 62.300 0.083 0.000 1.112 63 V CB -0.226 31.614 31.823 0.029 0.000 1.031 63 V HN 0.265 nan 8.190 nan 0.000 0.448 64 G N 1.856 110.730 108.800 0.122 0.000 2.574 64 G HA2 -0.185 3.776 3.960 0.002 0.000 0.286 64 G HA3 -0.185 3.776 3.960 0.002 0.000 0.286 64 G C 0.193 175.100 174.900 0.012 0.000 1.212 64 G CA 1.085 46.227 45.100 0.070 0.000 0.979 64 G HN 1.775 nan 8.290 nan 0.000 0.557 65 T N -2.028 112.474 114.554 -0.087 0.000 2.868 65 T HA 0.673 5.024 4.350 0.002 0.000 0.306 65 T C -0.772 173.835 174.700 -0.156 0.000 1.224 65 T CA 0.152 62.116 62.100 -0.226 0.000 1.012 65 T CB 2.181 70.748 68.868 -0.501 0.000 1.221 65 T HN 2.279 nan 8.240 nan 0.000 0.499 66 N N -0.735 117.856 118.700 -0.182 0.000 2.405 66 N HA 0.376 5.117 4.740 0.002 0.000 0.274 66 N C -0.432 175.039 175.510 -0.066 0.000 1.170 66 N CA -0.768 52.223 53.050 -0.097 0.000 0.848 66 N CB 1.274 39.691 38.487 -0.117 0.000 1.629 66 N HN 0.349 nan 8.380 nan 0.000 0.481 67 D N 0.922 121.330 120.400 0.015 0.000 2.149 67 D HA -0.091 4.550 4.640 0.002 0.000 0.198 67 D C 1.705 178.023 176.300 0.029 0.000 0.990 67 D CA 1.939 55.973 54.000 0.057 0.000 0.839 67 D CB -0.446 40.407 40.800 0.090 0.000 0.948 67 D HN 0.741 nan 8.370 nan 0.000 0.460 68 A N 0.438 123.259 122.820 0.002 0.000 2.225 68 A HA -0.130 4.191 4.320 0.002 0.000 0.215 68 A C 1.128 178.630 177.584 -0.136 0.000 1.164 68 A CA 1.092 53.115 52.037 -0.024 0.000 0.710 68 A CB -0.067 18.945 19.000 0.019 0.000 0.780 68 A HN -0.003 nan 8.150 nan 0.000 0.473 69 D N 0.122 120.433 120.400 -0.149 0.000 2.363 69 D HA 0.093 4.734 4.640 0.002 0.000 0.214 69 D C -0.105 176.131 176.300 -0.107 0.000 1.093 69 D CA 0.150 54.037 54.000 -0.189 0.000 0.837 69 D CB 0.212 40.845 40.800 -0.278 0.000 0.948 69 D HN 0.585 nan 8.370 nan 0.000 0.507 70 E N 0.910 121.098 120.200 -0.020 0.000 2.227 70 E HA 0.133 4.484 4.350 0.002 0.000 0.282 70 E C 0.645 177.289 176.600 0.074 0.000 1.015 70 E CA -0.246 56.182 56.400 0.047 0.000 0.823 70 E CB 1.652 31.420 29.700 0.113 0.000 1.081 70 E HN -0.070 nan 8.360 nan 0.000 0.396 71 E N 0.897 121.147 120.200 0.083 0.000 2.447 71 E HA 0.003 4.354 4.350 0.002 0.000 0.195 71 E C 0.498 177.166 176.600 0.112 0.000 1.028 71 E CA 0.347 56.799 56.400 0.087 0.000 0.876 71 E CB 0.502 30.244 29.700 0.069 0.000 0.885 71 E HN 0.499 nan 8.360 nan 0.000 0.500 72 S N -1.613 114.184 115.700 0.163 0.000 2.705 72 S HA 0.283 4.754 4.470 0.002 0.000 0.280 72 S C 0.783 175.510 174.600 0.212 0.000 1.174 72 S CA -0.270 58.052 58.200 0.202 0.000 0.823 72 S CB 1.355 64.733 63.200 0.296 0.000 1.162 72 S HN -0.094 nan 8.310 nan 0.000 0.487 73 S N 0.425 116.256 115.700 0.217 0.000 2.515 73 S HA 0.126 4.597 4.470 0.002 0.000 0.231 73 S C 0.574 175.267 174.600 0.154 0.000 0.987 73 S CA 0.560 58.863 58.200 0.172 0.000 0.936 73 S CB -0.924 62.362 63.200 0.143 0.000 0.766 73 S HN 0.882 nan 8.310 nan 0.000 0.528 74 Q N -1.163 118.719 119.800 0.136 0.000 2.630 74 Q HA 0.592 4.933 4.340 0.002 0.000 0.295 74 Q C -1.679 174.277 176.000 -0.072 0.000 0.944 74 Q CA -1.120 54.705 55.803 0.035 0.000 0.766 74 Q CB 1.265 29.954 28.738 -0.081 0.000 1.471 74 Q HN -0.074 nan 8.270 nan 0.000 0.416 75 V N 2.575 122.430 119.914 -0.099 0.000 2.439 75 V HA 0.030 4.151 4.120 0.002 0.000 0.271 75 V C 0.593 176.588 176.094 -0.165 0.000 1.040 75 V CA 0.168 62.421 62.300 -0.078 0.000 1.002 75 V CB 0.151 31.916 31.823 -0.097 0.000 1.000 75 V HN 0.754 nan 8.190 nan 0.000 0.477 76 H N 3.202 122.336 119.070 0.107 0.000 2.486 76 H HA 0.251 4.808 4.556 0.002 0.000 0.287 76 H C 1.447 176.852 175.328 0.128 0.000 1.010 76 H CA 0.777 56.901 56.048 0.128 0.000 1.324 76 H CB 0.466 30.321 29.762 0.155 0.000 1.446 76 H HN 0.688 nan 8.280 nan 0.000 0.537 77 A N 1.496 124.436 122.820 0.200 0.000 2.561 77 A HA -0.072 4.249 4.320 0.002 0.000 0.234 77 A C 1.546 179.166 177.584 0.059 0.000 1.055 77 A CA 0.080 52.184 52.037 0.111 0.000 0.756 77 A CB 0.439 19.422 19.000 -0.028 0.000 0.986 77 A HN 0.319 nan 8.150 nan 0.000 0.505 78 Q N 1.237 121.062 119.800 0.042 0.000 2.172 78 Q HA 0.228 4.569 4.340 0.002 0.000 0.200 78 Q C 0.728 176.716 176.000 -0.019 0.000 0.964 78 Q CA 1.781 57.590 55.803 0.010 0.000 0.855 78 Q CB 0.023 28.751 28.738 -0.016 0.000 0.918 78 Q HN 1.110 nan 8.270 nan 0.000 0.444 79 G N -0.979 107.796 108.800 -0.041 0.000 2.623 79 G HA2 0.493 4.454 3.960 0.002 0.000 0.290 79 G HA3 0.493 4.454 3.960 0.002 0.000 0.290 79 G C -2.342 172.515 174.900 -0.071 0.000 1.437 79 G CA -0.554 44.515 45.100 -0.051 0.000 0.798 79 G HN 0.143 nan 8.290 nan 0.000 0.488 80 L N 0.519 121.701 121.223 -0.067 0.000 2.438 80 L HA 0.780 5.121 4.340 0.002 0.000 0.270 80 L C -1.079 175.736 176.870 -0.092 0.000 0.972 80 L CA -0.732 54.059 54.840 -0.083 0.000 0.831 80 L CB 2.244 44.267 42.059 -0.060 0.000 1.273 80 L HN 0.438 nan 8.230 nan 0.000 0.405 81 V N 6.507 126.351 119.914 -0.117 0.000 2.357 81 V HA 0.599 4.720 4.120 0.002 0.000 0.284 81 V C 0.113 176.126 176.094 -0.135 0.000 1.018 81 V CA -0.394 61.824 62.300 -0.135 0.000 0.841 81 V CB 0.971 32.685 31.823 -0.181 0.000 0.991 81 V HN 0.782 nan 8.190 nan 0.000 0.437 82 I N 1.751 122.243 120.570 -0.129 0.000 3.145 82 I HA 0.759 4.930 4.170 0.002 0.000 0.313 82 I C 0.744 176.775 176.117 -0.144 0.000 1.122 82 I CA -1.062 60.154 61.300 -0.141 0.000 0.987 82 I CB 2.419 40.332 38.000 -0.145 0.000 1.236 82 I HN 0.402 nan 8.210 nan 0.000 0.453 83 R N 1.690 122.083 120.500 -0.178 0.000 2.090 83 R HA 0.262 4.603 4.340 0.002 0.000 0.219 83 R C -0.533 175.660 176.300 -0.178 0.000 1.100 83 R CA 1.390 57.381 56.100 -0.181 0.000 0.991 83 R CB -0.174 29.989 30.300 -0.230 0.000 0.893 83 R HN 0.887 nan 8.270 nan 0.000 0.443 84 D N -0.858 119.411 120.400 -0.218 0.000 2.964 84 D HA 0.259 4.900 4.640 0.002 0.000 0.234 84 D C -1.939 174.312 176.300 -0.081 0.000 1.223 84 D CA -0.588 53.319 54.000 -0.155 0.000 0.889 84 D CB 1.347 42.006 40.800 -0.234 0.000 1.609 84 D HN 0.048 nan 8.370 nan 0.000 0.523 85 L N 5.185 126.386 121.223 -0.037 0.000 2.265 85 L HA 0.610 4.951 4.340 0.002 0.000 0.289 85 L C -2.306 174.574 176.870 0.016 0.000 1.033 85 L CA -1.571 53.251 54.840 -0.029 0.000 0.814 85 L CB 0.931 42.965 42.059 -0.042 0.000 1.203 85 L HN 0.264 nan 8.230 nan 0.000 0.423 86 P HA -0.032 nan 4.420 nan 0.000 0.266 86 P C 0.751 178.050 177.300 -0.001 0.000 1.195 86 P CA -0.301 62.808 63.100 0.015 0.000 0.768 86 P CB 0.763 32.452 31.700 -0.017 0.000 0.838 87 L N 2.703 123.924 121.223 -0.004 0.000 2.043 87 L HA -0.080 4.261 4.340 0.002 0.000 0.212 87 L C 1.389 178.259 176.870 -0.000 0.000 1.075 87 L CA 1.847 56.686 54.840 -0.002 0.000 0.752 87 L CB -0.907 41.149 42.059 -0.005 0.000 0.891 87 L HN 0.529 nan 8.230 nan 0.000 0.432 88 I N -5.252 115.315 120.570 -0.004 0.000 3.095 88 I HA 0.717 4.888 4.170 0.002 0.000 0.310 88 I C -0.670 175.451 176.117 0.006 0.000 1.196 88 I CA -1.164 60.139 61.300 0.004 0.000 0.985 88 I CB 2.008 40.012 38.000 0.007 0.000 1.250 88 I HN -0.225 nan 8.210 nan 0.000 0.446 89 A N 2.264 125.094 122.820 0.017 0.000 2.290 89 A HA 0.698 5.019 4.320 0.002 0.000 0.310 89 A C -0.227 177.373 177.584 0.026 0.000 1.202 89 A CA -0.447 51.605 52.037 0.025 0.000 0.837 89 A CB 0.993 20.011 19.000 0.030 0.000 1.139 89 A HN 0.677 nan 8.150 nan 0.000 0.509 90 S N 2.968 118.686 115.700 0.031 0.000 2.399 90 S HA 0.449 4.920 4.470 0.002 0.000 0.215 90 S C -0.846 173.785 174.600 0.051 0.000 1.456 90 S CA -0.680 57.544 58.200 0.039 0.000 1.199 90 S CB -0.471 62.750 63.200 0.035 0.000 1.063 90 S HN 0.812 nan 8.310 nan 0.000 0.476 91 N N 2.877 121.603 118.700 0.044 0.000 2.452 91 N HA 0.126 4.867 4.740 0.002 0.000 0.277 91 N C 0.472 175.987 175.510 0.008 0.000 1.078 91 N CA -0.510 52.561 53.050 0.035 0.000 0.947 91 N CB 0.905 39.366 38.487 -0.045 0.000 1.655 91 N HN 0.413 nan 8.380 nan 0.000 0.490 92 F N 3.571 123.545 119.950 0.039 0.000 2.307 92 F HA 0.088 4.616 4.527 0.001 0.000 0.301 92 F C 1.462 177.293 175.800 0.052 0.000 1.076 92 F CA 0.876 58.903 58.000 0.044 0.000 1.383 92 F CB -0.091 38.936 39.000 0.046 0.000 1.055 92 F HN 0.392 nan 8.300 nan 0.000 0.526 93 R N 0.393 120.314 120.500 -0.966 0.000 2.280 93 R HA 0.045 4.386 4.340 0.002 0.000 0.195 93 R C 0.319 176.456 176.300 -0.273 0.000 0.935 93 R CA 0.203 55.906 56.100 -0.663 0.000 1.033 93 R CB -0.586 29.277 30.300 -0.727 0.000 0.964 93 R HN 0.282 nan 8.270 nan 0.000 0.489 94 N N 1.243 119.830 118.700 -0.188 0.000 2.492 94 N HA -0.060 4.681 4.740 0.002 0.000 0.262 94 N C 0.682 176.167 175.510 -0.041 0.000 1.202 94 N CA 0.584 53.577 53.050 -0.095 0.000 0.926 94 N CB 1.083 39.541 38.487 -0.048 0.000 1.078 94 N HN 0.051 nan 8.380 nan 0.000 0.454 95 T N -0.215 114.327 114.554 -0.019 0.000 2.975 95 T HA 0.238 4.589 4.350 0.002 0.000 0.257 95 T C 0.100 174.829 174.700 0.049 0.000 1.003 95 T CA -0.355 61.758 62.100 0.021 0.000 0.932 95 T CB -0.087 68.803 68.868 0.037 0.000 1.087 95 T HN 0.627 nan 8.240 nan 0.000 0.512 96 E N 1.996 122.226 120.200 0.049 0.000 2.481 96 E HA 0.156 4.507 4.350 0.002 0.000 0.301 96 E C -1.590 175.059 176.600 0.081 0.000 0.948 96 E CA -0.715 55.737 56.400 0.086 0.000 0.804 96 E CB 1.426 31.221 29.700 0.157 0.000 1.265 96 E HN 0.406 nan 8.360 nan 0.000 0.406 97 D N 3.725 124.171 120.400 0.076 0.000 2.406 97 D HA -0.100 4.541 4.640 0.002 0.000 0.234 97 D C 1.106 177.466 176.300 0.101 0.000 1.196 97 D CA -0.347 53.693 54.000 0.068 0.000 0.881 97 D CB 1.200 42.031 40.800 0.051 0.000 1.205 97 D HN 0.389 nan 8.370 nan 0.000 0.453 98 L N 2.248 123.512 121.223 0.068 0.000 2.012 98 L HA -0.209 4.132 4.340 0.002 0.000 0.210 98 L C 2.692 179.634 176.870 0.120 0.000 1.073 98 L CA 1.966 56.853 54.840 0.079 0.000 0.748 98 L CB -1.162 40.884 42.059 -0.022 0.000 0.891 98 L HN 0.657 nan 8.230 nan 0.000 0.431 99 S N -1.462 114.281 115.700 0.072 0.000 2.353 99 S HA -0.213 4.258 4.470 0.002 0.000 0.222 99 S C 2.130 176.789 174.600 0.098 0.000 1.035 99 S CA 1.718 59.959 58.200 0.069 0.000 1.025 99 S CB -0.371 62.852 63.200 0.039 0.000 0.902 99 S HN 0.632 nan 8.310 nan 0.000 0.440 100 S N -0.192 115.572 115.700 0.105 0.000 2.383 100 S HA -0.133 4.338 4.470 0.002 0.000 0.229 100 S C 1.555 176.246 174.600 0.151 0.000 1.030 100 S CA 1.530 59.794 58.200 0.106 0.000 1.002 100 S CB -0.581 62.677 63.200 0.097 0.000 0.829 100 S HN 0.731 nan 8.310 nan 0.000 0.467 101 Y N 1.870 122.218 120.300 0.080 0.000 2.242 101 Y HA -0.010 4.541 4.550 0.002 0.000 0.291 101 Y C 1.864 177.867 175.900 0.171 0.000 1.137 101 Y CA 1.145 59.328 58.100 0.138 0.000 1.181 101 Y CB -0.251 38.265 38.460 0.094 0.000 0.989 101 Y HN 0.139 nan 8.280 nan 0.000 0.527 102 L N -0.166 121.192 121.223 0.225 0.000 2.056 102 L HA -0.212 4.129 4.340 0.002 0.000 0.207 102 L C 2.424 179.329 176.870 0.058 0.000 1.078 102 L CA 1.549 56.466 54.840 0.128 0.000 0.749 102 L CB -0.489 41.633 42.059 0.106 0.000 0.901 102 L HN 0.107 nan 8.230 nan 0.000 0.433 103 K N 0.067 120.497 120.400 0.050 0.000 1.991 103 K HA -0.249 4.072 4.320 0.002 0.000 0.212 103 K C 2.181 178.767 176.600 -0.023 0.000 1.049 103 K CA 1.833 58.129 56.287 0.015 0.000 0.932 103 K CB -0.252 32.259 32.500 0.019 0.000 0.717 103 K HN 0.175 nan 8.250 nan 0.000 0.441 104 R N 0.584 121.060 120.500 -0.040 0.000 2.113 104 R HA -0.221 4.120 4.340 0.002 0.000 0.244 104 R C 1.790 177.933 176.300 -0.263 0.000 1.142 104 R CA 1.992 58.010 56.100 -0.135 0.000 0.953 104 R CB -0.502 29.713 30.300 -0.142 0.000 0.860 104 R HN 0.426 nan 8.270 nan 0.000 0.438 105 H N 0.332 119.258 119.070 -0.240 0.000 2.555 105 H HA 0.040 4.597 4.556 0.002 0.000 0.269 105 H C 0.107 175.358 175.328 -0.129 0.000 0.988 105 H CA 0.605 56.517 56.048 -0.228 0.000 1.178 105 H CB 0.015 29.580 29.762 -0.329 0.000 1.373 105 H HN 0.382 nan 8.280 nan 0.000 0.588 106 N N 0.781 119.467 118.700 -0.024 0.000 2.746 106 N HA -0.157 4.584 4.740 0.002 0.000 0.250 106 N C -0.914 174.600 175.510 0.006 0.000 1.055 106 N CA 0.399 53.440 53.050 -0.016 0.000 0.699 106 N CB -1.090 37.376 38.487 -0.035 0.000 0.919 106 N HN 0.236 nan 8.380 nan 0.000 0.548 107 I N 0.626 121.208 120.570 0.020 0.000 2.412 107 I HA 0.314 4.485 4.170 0.002 0.000 0.296 107 I C 0.988 177.111 176.117 0.010 0.000 0.987 107 I CA -0.800 60.511 61.300 0.018 0.000 1.180 107 I CB 1.603 39.622 38.000 0.032 0.000 1.340 107 I HN -0.235 nan 8.210 nan 0.000 0.455 108 V N 5.436 125.350 119.914 -0.000 0.000 2.432 108 V HA 0.673 4.794 4.120 0.002 0.000 0.271 108 V C 0.508 176.593 176.094 -0.014 0.000 1.046 108 V CA -0.267 62.029 62.300 -0.006 0.000 0.945 108 V CB 0.792 32.609 31.823 -0.010 0.000 0.992 108 V HN 0.942 nan 8.190 nan 0.000 0.471 109 A N 5.970 128.782 122.820 -0.013 0.000 2.539 109 A HA 0.903 5.224 4.320 0.002 0.000 0.296 109 A C -1.119 176.449 177.584 -0.027 0.000 1.073 109 A CA -0.560 51.462 52.037 -0.025 0.000 0.700 109 A CB 1.869 20.858 19.000 -0.019 0.000 1.296 109 A HN 0.779 nan 8.150 nan 0.000 0.405 110 I N 0.777 121.322 120.570 -0.042 0.000 2.582 110 I HA 0.728 4.899 4.170 0.002 0.000 0.292 110 I C -0.192 175.893 176.117 -0.052 0.000 1.066 110 I CA -0.614 60.664 61.300 -0.037 0.000 1.053 110 I CB 1.868 39.849 38.000 -0.031 0.000 1.241 110 I HN 0.965 nan 8.210 nan 0.000 0.421 111 A N 4.336 127.131 122.820 -0.042 0.000 2.312 111 A HA 0.669 4.990 4.320 0.002 0.000 0.310 111 A C -0.342 177.217 177.584 -0.041 0.000 1.139 111 A CA -0.150 51.853 52.037 -0.056 0.000 0.886 111 A CB 0.710 19.678 19.000 -0.053 0.000 1.350 111 A HN 0.847 nan 8.150 nan 0.000 0.479 112 D N -1.621 118.747 120.400 -0.054 0.000 2.907 112 D HA -0.164 4.477 4.640 0.002 0.000 0.226 112 D C -0.222 176.071 176.300 -0.011 0.000 1.141 112 D CA 1.616 55.594 54.000 -0.036 0.000 0.779 112 D CB -2.122 38.667 40.800 -0.017 0.000 1.095 112 D HN 0.818 nan 8.370 nan 0.000 0.430 113 I N -3.542 117.014 120.570 -0.023 0.000 2.957 113 I HA 0.508 4.679 4.170 0.002 0.000 0.310 113 I C 0.201 176.317 176.117 -0.000 0.000 1.063 113 I CA -0.897 60.422 61.300 0.030 0.000 1.033 113 I CB 1.478 39.521 38.000 0.071 0.000 1.230 113 I HN -0.313 nan 8.210 nan 0.000 0.447 114 D N 2.786 123.234 120.400 0.079 0.000 2.545 114 D HA 0.046 4.687 4.640 0.002 0.000 0.227 114 D C 1.268 177.566 176.300 -0.004 0.000 1.150 114 D CA 0.389 54.416 54.000 0.044 0.000 1.046 114 D CB 0.373 41.227 40.800 0.089 0.000 1.098 114 D HN 0.813 nan 8.370 nan 0.000 0.502 115 T N 0.176 114.667 114.554 -0.106 0.000 2.897 115 T HA -0.220 4.131 4.350 0.002 0.000 0.271 115 T C 1.839 176.440 174.700 -0.166 0.000 1.084 115 T CA 0.760 62.754 62.100 -0.177 0.000 1.123 115 T CB 0.106 68.870 68.868 -0.174 0.000 0.865 115 T HN 0.297 nan 8.240 nan 0.000 0.496 116 R N 1.379 121.805 120.500 -0.124 0.000 2.093 116 R HA 0.094 4.435 4.340 0.002 0.000 0.224 116 R C 2.553 178.788 176.300 -0.108 0.000 1.101 116 R CA 1.163 57.181 56.100 -0.137 0.000 0.979 116 R CB -0.190 30.046 30.300 -0.108 0.000 0.877 116 R HN 0.468 nan 8.270 nan 0.000 0.441 117 K N 0.337 120.721 120.400 -0.027 0.000 2.026 117 K HA -0.177 4.144 4.320 0.002 0.000 0.208 117 K C 2.018 178.654 176.600 0.061 0.000 1.048 117 K CA 1.507 57.818 56.287 0.040 0.000 0.929 117 K CB -0.238 32.351 32.500 0.148 0.000 0.713 117 K HN 0.162 nan 8.250 nan 0.000 0.439 118 L N 1.516 122.773 121.223 0.056 0.000 1.989 118 L HA -0.174 4.167 4.340 0.002 0.000 0.211 118 L C 2.052 178.843 176.870 -0.133 0.000 1.071 118 L CA 2.184 56.981 54.840 -0.071 0.000 0.749 118 L CB -1.063 40.700 42.059 -0.494 0.000 0.890 118 L HN 0.244 nan 8.230 nan 0.000 0.431 119 T N -0.369 114.037 114.554 -0.248 0.000 2.699 119 T HA -0.230 4.121 4.350 0.002 0.000 0.268 119 T C 2.010 176.427 174.700 -0.472 0.000 1.036 119 T CA 1.836 63.638 62.100 -0.498 0.000 1.147 119 T CB -0.240 68.216 68.868 -0.686 0.000 0.862 119 T HN 0.360 nan 8.240 nan 0.000 0.446 120 R N 0.099 120.424 120.500 -0.291 0.000 2.096 120 R HA 0.007 4.348 4.340 0.002 0.000 0.235 120 R C 2.391 178.615 176.300 -0.127 0.000 1.127 120 R CA 0.984 56.958 56.100 -0.211 0.000 0.968 120 R CB -0.433 29.785 30.300 -0.136 0.000 0.861 120 R HN 0.270 nan 8.270 nan 0.000 0.440 121 L N 0.673 121.856 121.223 -0.067 0.000 2.109 121 L HA -0.054 4.287 4.340 0.002 0.000 0.207 121 L C 1.753 178.629 176.870 0.010 0.000 1.086 121 L CA 1.548 56.386 54.840 -0.003 0.000 0.760 121 L CB -0.147 41.947 42.059 0.058 0.000 0.910 121 L HN 0.073 nan 8.230 nan 0.000 0.437 122 L N -0.377 120.851 121.223 0.008 0.000 2.141 122 L HA -0.097 4.244 4.340 0.002 0.000 0.209 122 L C 2.775 179.658 176.870 0.022 0.000 1.094 122 L CA 1.379 56.263 54.840 0.072 0.000 0.763 122 L CB -0.655 41.514 42.059 0.182 0.000 0.908 122 L HN 0.321 nan 8.230 nan 0.000 0.437 123 R N -0.068 120.340 120.500 -0.152 0.000 2.119 123 R HA -0.114 4.227 4.340 0.002 0.000 0.222 123 R C 1.968 178.256 176.300 -0.019 0.000 1.088 123 R CA 0.973 56.845 56.100 -0.381 0.000 0.984 123 R CB 0.109 30.081 30.300 -0.546 0.000 0.884 123 R HN 0.232 nan 8.270 nan 0.000 0.447 124 E N 0.926 121.117 120.200 -0.016 0.000 2.051 124 E HA -0.069 4.282 4.350 0.002 0.000 0.189 124 E C 1.527 178.167 176.600 0.065 0.000 0.979 124 E CA 1.252 57.670 56.400 0.030 0.000 0.803 124 E CB 0.190 29.890 29.700 0.000 0.000 0.761 124 E HN 0.335 nan 8.360 nan 0.000 0.451 125 K N -0.854 119.585 120.400 0.065 0.000 2.348 125 K HA 0.251 4.572 4.320 0.002 0.000 0.194 125 K C 0.613 177.273 176.600 0.099 0.000 1.052 125 K CA 0.524 56.854 56.287 0.073 0.000 1.004 125 K CB 1.126 33.658 32.500 0.054 0.000 0.873 125 K HN 0.161 nan 8.250 nan 0.000 0.523 126 G N 1.004 109.886 108.800 0.137 0.000 2.541 126 G HA2 0.030 3.991 3.960 0.002 0.000 0.686 126 G HA3 0.030 3.991 3.960 0.002 0.000 0.686 126 G C -0.836 174.146 174.900 0.136 0.000 1.286 126 G CA -0.754 44.450 45.100 0.174 0.000 0.894 126 G HN 0.242 nan 8.290 nan 0.000 0.575 127 A N 0.113 123.012 122.820 0.132 0.000 2.561 127 A HA 0.525 4.846 4.320 0.002 0.000 0.234 127 A C 0.657 178.280 177.584 0.064 0.000 1.055 127 A CA 1.245 53.333 52.037 0.086 0.000 0.756 127 A CB 0.157 19.185 19.000 0.048 0.000 0.986 127 A HN 0.864 nan 8.150 nan 0.000 0.505 128 Q N 0.951 120.781 119.800 0.050 0.000 2.421 128 Q HA 0.323 4.664 4.340 0.002 0.000 0.280 128 Q C -1.153 174.860 176.000 0.022 0.000 1.085 128 Q CA -1.115 54.716 55.803 0.047 0.000 0.807 128 Q CB 1.917 30.686 28.738 0.051 0.000 1.405 128 Q HN 0.849 nan 8.270 nan 0.000 0.419 129 N N -0.043 118.680 118.700 0.037 0.000 2.492 129 N HA 0.694 5.435 4.740 0.002 0.000 0.289 129 N C -0.457 175.034 175.510 -0.032 0.000 1.133 129 N CA -0.142 52.897 53.050 -0.018 0.000 0.961 129 N CB 1.735 40.276 38.487 0.089 0.000 1.186 129 N HN 0.755 nan 8.380 nan 0.000 0.493 130 G N -1.327 107.410 108.800 -0.104 0.000 2.645 130 G HA2 0.522 4.483 3.960 0.002 0.000 0.292 130 G HA3 0.522 4.483 3.960 0.002 0.000 0.292 130 G C -1.725 173.123 174.900 -0.087 0.000 1.415 130 G CA -0.446 44.619 45.100 -0.057 0.000 0.785 130 G HN 0.699 nan 8.290 nan 0.000 0.483 131 C N 0.172 119.446 119.300 -0.044 0.000 2.686 131 C HA 0.823 5.284 4.460 0.002 0.000 0.318 131 C C -0.773 174.199 174.990 -0.030 0.000 1.160 131 C CA -0.735 58.259 59.018 -0.041 0.000 1.396 131 C CB -0.041 27.691 27.740 -0.012 0.000 1.924 131 C HN 0.648 nan 8.230 nan 0.000 0.471 132 I N 5.349 125.899 120.570 -0.035 0.000 2.441 132 I HA 0.543 4.714 4.170 0.002 0.000 0.295 132 I C -0.412 175.696 176.117 -0.014 0.000 0.994 132 I CA -0.516 60.767 61.300 -0.027 0.000 1.144 132 I CB 1.621 39.599 38.000 -0.037 0.000 1.314 132 I HN 0.526 nan 8.210 nan 0.000 0.445 133 I N 5.304 125.869 120.570 -0.007 0.000 2.439 133 I HA 0.478 4.649 4.170 0.002 0.000 0.285 133 I C -0.224 175.897 176.117 0.007 0.000 1.021 133 I CA -0.479 60.822 61.300 0.002 0.000 1.091 133 I CB 1.876 39.880 38.000 0.007 0.000 1.242 133 I HN 0.597 nan 8.210 nan 0.000 0.439 134 A N 5.110 127.934 122.820 0.005 0.000 2.256 134 A HA 0.930 5.251 4.320 0.002 0.000 0.317 134 A C 0.076 177.666 177.584 0.011 0.000 1.318 134 A CA -0.245 51.797 52.037 0.008 0.000 0.894 134 A CB 0.707 19.710 19.000 0.004 0.000 1.165 134 A HN 0.909 nan 8.150 nan 0.000 0.525 135 G N 0.630 109.439 108.800 0.015 0.000 2.430 135 G HA2 0.365 4.326 3.960 0.002 0.000 0.300 135 G HA3 0.365 4.326 3.960 0.002 0.000 0.300 135 G C -0.184 174.726 174.900 0.016 0.000 1.330 135 G CA -0.186 44.922 45.100 0.013 0.000 0.813 135 G HN 0.311 nan 8.290 nan 0.000 0.487 136 D N -0.162 120.245 120.400 0.013 0.000 2.106 136 D HA -0.099 4.542 4.640 0.002 0.000 0.191 136 D C 0.548 176.857 176.300 0.016 0.000 0.997 136 D CA 1.532 55.540 54.000 0.012 0.000 0.834 136 D CB 0.185 40.991 40.800 0.009 0.000 0.956 136 D HN 0.315 nan 8.370 nan 0.000 0.448 137 N N 0.471 119.182 118.700 0.017 0.000 2.726 137 N HA 0.180 4.921 4.740 0.002 0.000 0.253 137 N C -2.674 172.852 175.510 0.027 0.000 1.530 137 N CA -0.753 52.310 53.050 0.021 0.000 0.772 137 N CB 1.823 40.319 38.487 0.016 0.000 1.220 137 N HN -0.038 nan 8.380 nan 0.000 0.508 138 P HA -0.034 nan 4.420 nan 0.000 0.263 138 P C -0.615 176.708 177.300 0.038 0.000 1.175 138 P CA 0.258 63.378 63.100 0.034 0.000 0.761 138 P CB 0.653 32.376 31.700 0.040 0.000 0.794 139 D N 1.886 122.303 120.400 0.028 0.000 2.359 139 D HA 0.315 4.956 4.640 0.002 0.000 0.230 139 D C 1.068 177.383 176.300 0.024 0.000 1.118 139 D CA -0.493 53.523 54.000 0.027 0.000 0.844 139 D CB 1.272 42.085 40.800 0.021 0.000 1.059 139 D HN 0.272 nan 8.370 nan 0.000 0.493 140 A N 4.079 126.918 122.820 0.031 0.000 1.902 140 A HA -0.042 4.279 4.320 0.002 0.000 0.217 140 A C 2.050 179.642 177.584 0.012 0.000 1.181 140 A CA 1.834 53.882 52.037 0.020 0.000 0.623 140 A CB -0.622 18.399 19.000 0.035 0.000 0.818 140 A HN 0.645 nan 8.150 nan 0.000 0.443 141 A N -0.735 122.095 122.820 0.016 0.000 1.969 141 A HA 0.051 4.372 4.320 0.002 0.000 0.218 141 A C 2.088 179.681 177.584 0.016 0.000 1.169 141 A CA 1.604 53.650 52.037 0.014 0.000 0.635 141 A CB -0.512 18.496 19.000 0.014 0.000 0.810 141 A HN 0.670 nan 8.150 nan 0.000 0.445 142 L N -0.114 121.119 121.223 0.017 0.000 2.056 142 L HA -0.016 4.325 4.340 0.002 0.000 0.207 142 L C 2.599 179.480 176.870 0.020 0.000 1.078 142 L CA 2.190 57.042 54.840 0.019 0.000 0.749 142 L CB -0.983 41.087 42.059 0.018 0.000 0.901 142 L HN 0.318 nan 8.230 nan 0.000 0.433 143 A N -0.592 122.237 122.820 0.015 0.000 1.902 143 A HA -0.193 4.128 4.320 0.002 0.000 0.217 143 A C 2.223 179.817 177.584 0.017 0.000 1.181 143 A CA 1.907 53.952 52.037 0.012 0.000 0.623 143 A CB -1.022 17.979 19.000 0.002 0.000 0.818 143 A HN 0.469 nan 8.150 nan 0.000 0.443 144 L N 0.176 121.409 121.223 0.016 0.000 2.017 144 L HA -0.145 4.196 4.340 0.002 0.000 0.208 144 L C 2.228 179.116 176.870 0.030 0.000 1.073 144 L CA 2.463 57.315 54.840 0.020 0.000 0.745 144 L CB -1.033 41.034 42.059 0.014 0.000 0.894 144 L HN 0.595 nan 8.230 nan 0.000 0.432 145 E N -0.449 119.767 120.200 0.028 0.000 2.033 145 E HA -0.267 4.084 4.350 0.002 0.000 0.199 145 E C 2.151 178.779 176.600 0.046 0.000 1.011 145 E CA 1.670 58.090 56.400 0.033 0.000 0.815 145 E CB 0.019 29.735 29.700 0.027 0.000 0.755 145 E HN 0.480 nan 8.360 nan 0.000 0.451 146 K N 0.064 120.492 120.400 0.046 0.000 2.020 146 K HA -0.200 4.121 4.320 0.002 0.000 0.212 146 K C 2.233 178.885 176.600 0.086 0.000 1.050 146 K CA 1.128 57.453 56.287 0.062 0.000 0.929 146 K CB -0.351 32.178 32.500 0.047 0.000 0.714 146 K HN 0.126 nan 8.250 nan 0.000 0.443 147 A N 1.854 124.711 122.820 0.061 0.000 1.859 147 A HA -0.255 4.066 4.320 0.002 0.000 0.218 147 A C 2.221 179.872 177.584 0.111 0.000 1.209 147 A CA 2.018 54.093 52.037 0.063 0.000 0.639 147 A CB -0.692 18.330 19.000 0.036 0.000 0.835 147 A HN 0.260 nan 8.150 nan 0.000 0.450 148 R N -0.833 119.718 120.500 0.086 0.000 2.117 148 R HA -0.125 4.216 4.340 0.002 0.000 0.243 148 R C 2.362 178.721 176.300 0.097 0.000 1.143 148 R CA 1.355 57.505 56.100 0.084 0.000 0.968 148 R CB -0.452 29.881 30.300 0.055 0.000 0.863 148 R HN 0.556 nan 8.270 nan 0.000 0.444 149 A N 0.432 123.312 122.820 0.100 0.000 2.015 149 A HA -0.122 4.199 4.320 0.002 0.000 0.219 149 A C 0.672 178.322 177.584 0.110 0.000 1.163 149 A CA 0.218 52.308 52.037 0.088 0.000 0.646 149 A CB -0.503 18.545 19.000 0.080 0.000 0.806 149 A HN 0.302 nan 8.150 nan 0.000 0.448 150 F N 1.433 121.397 119.950 0.022 0.000 2.623 150 F HA 0.160 4.688 4.527 0.002 0.000 0.383 150 F C -1.061 174.755 175.800 0.028 0.000 1.077 150 F CA -1.705 56.311 58.000 0.026 0.000 1.268 150 F CB 0.700 39.718 39.000 0.029 0.000 1.053 150 F HN 0.033 nan 8.300 nan 0.000 0.571 151 P HA 0.120 nan 4.420 nan 0.000 0.217 151 P C 0.026 177.074 177.300 -0.420 0.000 1.151 151 P CA 1.438 64.241 63.100 -0.495 0.000 0.828 151 P CB -0.202 31.226 31.700 -0.453 0.000 0.788 152 G N -0.986 107.396 108.800 -0.697 0.000 2.911 152 G HA2 -0.151 3.810 3.960 0.002 0.000 0.686 152 G HA3 -0.151 3.810 3.960 0.002 0.000 0.686 152 G C 0.210 175.133 174.900 0.039 0.000 1.136 152 G CA -0.543 44.537 45.100 -0.032 0.000 0.764 152 G HN 0.164 nan 8.290 nan 0.000 0.626 153 L N 0.952 122.326 121.223 0.251 0.000 2.201 153 L HA 0.018 4.359 4.340 0.002 0.000 0.212 153 L C 1.800 178.841 176.870 0.286 0.000 1.105 153 L CA 0.843 55.845 54.840 0.270 0.000 0.775 153 L CB -0.240 42.018 42.059 0.332 0.000 0.913 153 L HN 0.682 nan 8.230 nan 0.000 0.440 154 N N 0.223 119.072 118.700 0.250 0.000 2.411 154 N HA 0.047 4.788 4.740 0.002 0.000 0.265 154 N C 1.067 176.640 175.510 0.106 0.000 1.266 154 N CA 0.630 53.830 53.050 0.250 0.000 0.889 154 N CB 0.370 38.958 38.487 0.168 0.000 1.069 154 N HN 0.328 nan 8.380 nan 0.000 0.476 155 G N 3.238 112.069 108.800 0.051 0.000 2.225 155 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 155 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 155 G C 0.223 175.093 174.900 -0.050 0.000 0.988 155 G CA 0.176 45.258 45.100 -0.029 0.000 0.625 155 G HN 0.608 nan 8.290 nan 0.000 0.527 156 M N 2.088 121.678 119.600 -0.018 0.000 2.146 156 M HA 0.441 4.922 4.480 0.002 0.000 0.352 156 M C -0.464 175.809 176.300 -0.044 0.000 1.343 156 M CA -0.501 54.789 55.300 -0.018 0.000 1.115 156 M CB 0.649 33.260 32.600 0.018 0.000 1.657 156 M HN 0.110 nan 8.290 nan 0.000 0.471 157 D N 5.272 125.649 120.400 -0.037 0.000 2.339 157 D HA 0.187 4.828 4.640 0.002 0.000 0.241 157 D C 0.164 176.476 176.300 0.020 0.000 1.183 157 D CA 0.072 54.052 54.000 -0.034 0.000 0.859 157 D CB 0.727 41.528 40.800 0.002 0.000 1.067 157 D HN 0.784 nan 8.370 nan 0.000 0.484 158 L N 3.191 124.426 121.223 0.020 0.000 2.537 158 L HA 0.182 4.523 4.340 0.002 0.000 0.224 158 L C 2.369 179.289 176.870 0.082 0.000 1.065 158 L CA 0.211 55.090 54.840 0.064 0.000 0.860 158 L CB -0.079 42.030 42.059 0.084 0.000 1.086 158 L HN 0.432 nan 8.230 nan 0.000 0.482 159 A N 1.872 124.734 122.820 0.071 0.000 1.948 159 A HA -0.258 4.063 4.320 0.002 0.000 0.220 159 A C 2.194 179.888 177.584 0.183 0.000 1.177 159 A CA 2.227 54.345 52.037 0.135 0.000 0.636 159 A CB -0.461 18.611 19.000 0.120 0.000 0.815 159 A HN 0.542 nan 8.150 nan 0.000 0.449 160 K N -0.643 119.863 120.400 0.177 0.000 2.442 160 K HA -0.049 4.272 4.320 0.002 0.000 0.198 160 K C 1.063 177.717 176.600 0.091 0.000 1.042 160 K CA 1.328 57.692 56.287 0.128 0.000 0.958 160 K CB 0.012 32.571 32.500 0.099 0.000 0.766 160 K HN 0.450 nan 8.250 nan 0.000 0.474 161 E N 1.038 121.299 120.200 0.102 0.000 2.276 161 E HA -0.050 4.301 4.350 0.002 0.000 0.193 161 E C 1.886 178.553 176.600 0.113 0.000 0.983 161 E CA 1.247 57.704 56.400 0.096 0.000 0.861 161 E CB 0.626 30.385 29.700 0.099 0.000 0.817 161 E HN 0.395 nan 8.360 nan 0.000 0.485 162 V N -1.702 118.286 119.914 0.124 0.000 3.528 162 V HA 0.211 4.332 4.120 0.002 0.000 0.294 162 V C 1.057 177.225 176.094 0.123 0.000 1.404 162 V CA -0.194 62.187 62.300 0.135 0.000 1.065 162 V CB 0.353 32.238 31.823 0.103 0.000 0.904 162 V HN -0.091 nan 8.190 nan 0.000 0.435 163 T N 1.331 115.961 114.554 0.127 0.000 2.766 163 T HA 0.221 4.572 4.350 0.002 0.000 0.295 163 T C 0.432 175.200 174.700 0.114 0.000 1.024 163 T CA 0.827 63.004 62.100 0.128 0.000 1.018 163 T CB 1.004 69.966 68.868 0.156 0.000 1.002 163 T HN 0.631 nan 8.240 nan 0.000 0.532 164 T N 1.562 116.193 114.554 0.128 0.000 2.919 164 T HA 0.450 4.801 4.350 0.002 0.000 0.302 164 T C 1.267 176.028 174.700 0.101 0.000 1.031 164 T CA -0.062 62.122 62.100 0.139 0.000 1.127 164 T CB 0.284 69.320 68.868 0.280 0.000 0.952 164 T HN 0.689 nan 8.240 nan 0.000 0.540 165 A N 4.575 127.439 122.820 0.073 0.000 1.841 165 A HA 0.090 4.411 4.320 0.002 0.000 0.214 165 A C 1.012 178.634 177.584 0.063 0.000 1.195 165 A CA 1.098 53.167 52.037 0.053 0.000 0.611 165 A CB -0.242 18.779 19.000 0.035 0.000 0.835 165 A HN 0.852 nan 8.150 nan 0.000 0.443 166 E N -1.038 119.210 120.200 0.079 0.000 2.212 166 E HA 0.573 4.924 4.350 0.002 0.000 0.270 166 E C -0.424 176.290 176.600 0.190 0.000 0.956 166 E CA -0.501 55.959 56.400 0.099 0.000 0.825 166 E CB 1.741 31.489 29.700 0.081 0.000 1.167 166 E HN 0.456 nan 8.360 nan 0.000 0.400 167 A N 1.788 124.703 122.820 0.158 0.000 2.313 167 A HA 0.511 4.832 4.320 0.002 0.000 0.261 167 A C -0.937 176.827 177.584 0.300 0.000 1.090 167 A CA 0.048 52.186 52.037 0.169 0.000 0.807 167 A CB 0.100 19.121 19.000 0.036 0.000 1.055 167 A HN 0.607 nan 8.150 nan 0.000 0.492 168 Y N -2.178 118.151 120.300 0.049 0.000 2.871 168 Y HA 0.726 5.277 4.550 0.002 0.000 0.331 168 Y C -0.443 175.525 175.900 0.114 0.000 1.378 168 Y CA -0.927 57.221 58.100 0.079 0.000 1.079 168 Y CB 0.499 39.016 38.460 0.096 0.000 1.441 168 Y HN 0.563 nan 8.280 nan 0.000 0.446 169 S N 1.218 117.061 115.700 0.239 0.000 2.501 169 S HA 0.531 5.002 4.470 0.002 0.000 0.301 169 S C -2.030 172.759 174.600 0.314 0.000 1.096 169 S CA -0.487 57.820 58.200 0.178 0.000 1.063 169 S CB 0.712 63.992 63.200 0.134 0.000 1.042 169 S HN 0.728 nan 8.310 nan 0.000 0.494 170 W N 4.571 125.895 121.300 0.040 0.000 2.587 170 W HA 0.322 4.983 4.660 0.001 0.000 0.324 170 W C -0.199 176.344 176.519 0.041 0.000 1.008 170 W CA -0.658 56.728 57.345 0.067 0.000 1.265 170 W CB 1.454 30.942 29.460 0.046 0.000 1.328 170 W HN 0.778 nan 8.180 nan 0.000 0.432 171 T N 0.351 114.833 114.554 -0.121 0.000 3.145 171 T HA 0.117 4.468 4.350 0.002 0.000 0.281 171 T C 0.214 174.805 174.700 -0.182 0.000 1.003 171 T CA -0.050 62.011 62.100 -0.065 0.000 0.901 171 T CB 0.517 69.358 68.868 -0.044 0.000 1.112 171 T HN 0.489 nan 8.240 nan 0.000 0.535 172 Q N 0.899 120.389 119.800 -0.516 0.000 2.293 172 Q HA 0.549 4.890 4.340 0.002 0.000 0.251 172 Q C 0.404 176.383 176.000 -0.034 0.000 0.930 172 Q CA -0.395 55.185 55.803 -0.372 0.000 0.893 172 Q CB 0.873 29.227 28.738 -0.640 0.000 1.215 172 Q HN 0.537 nan 8.270 nan 0.000 0.425 173 G N 1.663 110.463 108.800 -0.001 0.000 2.537 173 G HA2 0.283 4.244 3.960 0.002 0.000 0.297 173 G HA3 0.283 4.244 3.960 0.002 0.000 0.297 173 G C -0.669 174.294 174.900 0.106 0.000 1.310 173 G CA -0.571 44.565 45.100 0.061 0.000 1.027 173 G HN 0.620 nan 8.290 nan 0.000 0.505 174 S N -1.078 114.680 115.700 0.096 0.000 2.603 174 S HA 0.225 4.696 4.470 0.002 0.000 0.268 174 S C -0.478 174.238 174.600 0.193 0.000 1.317 174 S CA -0.423 57.862 58.200 0.143 0.000 1.012 174 S CB 0.601 63.860 63.200 0.098 0.000 0.926 174 S HN 0.479 nan 8.310 nan 0.000 0.539 175 W N 2.992 124.312 121.300 0.035 0.000 2.218 175 W HA 0.394 5.055 4.660 0.001 0.000 0.326 175 W C 0.108 176.649 176.519 0.036 0.000 1.276 175 W CA -0.411 56.955 57.345 0.035 0.000 1.210 175 W CB 0.367 29.852 29.460 0.042 0.000 1.143 175 W HN 0.627 nan 8.180 nan 0.000 0.563 176 T N 3.901 118.125 114.554 -0.549 0.000 2.932 176 T HA 0.278 4.629 4.350 0.002 0.000 0.289 176 T C 0.242 173.930 174.700 -1.687 0.000 1.039 176 T CA -0.836 60.798 62.100 -0.777 0.000 1.024 176 T CB 1.772 70.414 68.868 -0.376 0.000 1.090 176 T HN 0.671 nan 8.240 nan 0.000 0.496 177 L N 1.397 121.886 121.223 -1.222 0.000 2.027 177 L HA 0.056 4.397 4.340 0.002 0.000 0.206 177 L C 2.500 179.108 176.870 -0.435 0.000 1.074 177 L CA 2.076 56.398 54.840 -0.862 0.000 0.745 177 L CB -1.295 40.631 42.059 -0.221 0.000 0.898 177 L HN 0.914 nan 8.230 nan 0.000 0.433 178 T N -0.581 113.781 114.554 -0.320 0.000 2.674 178 T HA -0.076 4.275 4.350 0.002 0.000 0.265 178 T C 1.556 176.137 174.700 -0.198 0.000 1.039 178 T CA 1.446 63.431 62.100 -0.191 0.000 1.150 178 T CB -0.810 67.968 68.868 -0.150 0.000 0.864 178 T HN 0.587 nan 8.240 nan 0.000 0.427 179 G N -0.021 108.620 108.800 -0.265 0.000 2.459 179 G HA2 0.422 4.383 3.960 0.002 0.000 0.213 179 G HA3 0.422 4.383 3.960 0.002 0.000 0.213 179 G C 0.836 175.585 174.900 -0.251 0.000 1.155 179 G CA 0.533 45.505 45.100 -0.214 0.000 0.811 179 G HN 0.883 nan 8.290 nan 0.000 0.534 180 G N -0.327 108.162 108.800 -0.519 0.000 2.642 180 G HA2 -0.208 3.753 3.960 0.002 0.000 0.231 180 G HA3 -0.208 3.753 3.960 0.002 0.000 0.231 180 G C -0.125 174.704 174.900 -0.118 0.000 1.338 180 G CA -0.367 44.463 45.100 -0.449 0.000 0.883 180 G HN 0.670 nan 8.290 nan 0.000 0.570 181 L N 2.884 124.202 121.223 0.159 0.000 2.565 181 L HA 0.260 4.601 4.340 0.002 0.000 0.275 181 L C -1.049 175.847 176.870 0.044 0.000 1.137 181 L CA -1.143 53.790 54.840 0.156 0.000 0.915 181 L CB 0.119 42.288 42.059 0.184 0.000 1.232 181 L HN 0.473 nan 8.230 nan 0.000 0.473 182 P HA 0.037 nan 4.420 nan 0.000 0.272 182 P C -0.535 176.741 177.300 -0.040 0.000 1.230 182 P CA -0.415 62.672 63.100 -0.022 0.000 0.788 182 P CB 0.673 32.358 31.700 -0.024 0.000 0.949 183 Q N -0.019 119.751 119.800 -0.050 0.000 2.492 183 Q HA 0.349 4.690 4.340 0.002 0.000 0.238 183 Q C 0.051 175.992 176.000 -0.099 0.000 1.045 183 Q CA -0.370 55.392 55.803 -0.068 0.000 0.934 183 Q CB 0.403 29.109 28.738 -0.054 0.000 1.276 183 Q HN 0.570 nan 8.270 nan 0.000 0.521 184 A N 3.237 125.982 122.820 -0.126 0.000 2.376 184 A HA 0.120 4.441 4.320 0.002 0.000 0.298 184 A C -0.231 177.287 177.584 -0.110 0.000 1.271 184 A CA -0.268 51.671 52.037 -0.163 0.000 0.926 184 A CB 0.054 18.913 19.000 -0.235 0.000 1.141 184 A HN 0.544 nan 8.150 nan 0.000 0.539 185 K N 1.518 121.860 120.400 -0.097 0.000 2.600 185 K HA -0.096 4.225 4.320 0.002 0.000 0.280 185 K C 0.013 176.580 176.600 -0.055 0.000 0.971 185 K CA 0.686 56.934 56.287 -0.066 0.000 1.053 185 K CB 0.313 32.780 32.500 -0.055 0.000 0.856 185 K HN 0.540 nan 8.250 nan 0.000 0.495 186 K N 2.881 123.253 120.400 -0.046 0.000 2.322 186 K HA 0.001 4.322 4.320 0.002 0.000 0.283 186 K C 1.109 177.688 176.600 -0.035 0.000 1.042 186 K CA 0.227 56.490 56.287 -0.039 0.000 0.958 186 K CB 0.623 33.100 32.500 -0.037 0.000 0.984 186 K HN 0.409 nan 8.250 nan 0.000 0.473 187 E N 1.674 121.857 120.200 -0.029 0.000 2.113 187 E HA -0.317 4.034 4.350 0.002 0.000 0.210 187 E C 0.768 177.346 176.600 -0.035 0.000 1.040 187 E CA 2.402 58.785 56.400 -0.027 0.000 0.847 187 E CB 0.011 29.692 29.700 -0.031 0.000 0.755 187 E HN 0.759 nan 8.360 nan 0.000 0.459 188 D N -0.239 120.137 120.400 -0.039 0.000 2.371 188 D HA -0.106 4.535 4.640 0.002 0.000 0.221 188 D C 1.407 177.675 176.300 -0.053 0.000 0.986 188 D CA 0.625 54.598 54.000 -0.044 0.000 0.899 188 D CB -0.125 40.653 40.800 -0.038 0.000 0.902 188 D HN 0.208 nan 8.370 nan 0.000 0.530 189 E N -0.565 119.603 120.200 -0.053 0.000 2.299 189 E HA 0.111 4.462 4.350 0.002 0.000 0.193 189 E C 0.072 176.621 176.600 -0.085 0.000 0.998 189 E CA 0.107 56.469 56.400 -0.063 0.000 0.851 189 E CB 0.257 29.925 29.700 -0.054 0.000 0.795 189 E HN 0.356 nan 8.360 nan 0.000 0.492 190 L N 2.142 123.319 121.223 -0.077 0.000 2.264 190 L HA 0.183 4.524 4.340 0.002 0.000 0.287 190 L C -1.659 175.129 176.870 -0.137 0.000 1.039 190 L CA -1.608 53.172 54.840 -0.099 0.000 0.829 190 L CB 1.013 43.055 42.059 -0.029 0.000 1.211 190 L HN -0.086 nan 8.230 nan 0.000 0.427 191 P HA -0.181 nan 4.420 nan 0.000 0.215 191 P C 0.088 177.255 177.300 -0.221 0.000 1.157 191 P CA 1.415 64.291 63.100 -0.372 0.000 0.874 191 P CB 0.019 31.278 31.700 -0.735 0.000 0.790 192 F N -1.478 118.477 119.950 0.009 0.000 2.403 192 F HA 0.434 4.962 4.527 0.002 0.000 0.326 192 F C 1.045 176.897 175.800 0.087 0.000 1.081 192 F CA -1.230 56.783 58.000 0.021 0.000 1.041 192 F CB 0.008 38.982 39.000 -0.044 0.000 1.234 192 F HN -0.047 nan 8.300 nan 0.000 0.503 193 H N 1.034 120.218 119.070 0.190 0.000 2.823 193 H HA 0.666 5.223 4.556 0.002 0.000 0.332 193 H C -1.892 173.480 175.328 0.073 0.000 0.980 193 H CA -0.566 55.542 56.048 0.100 0.000 1.286 193 H CB 1.701 31.508 29.762 0.075 0.000 1.541 193 H HN 0.481 nan 8.280 nan 0.000 0.521 194 V N 5.631 125.381 119.914 -0.274 0.000 2.715 194 V HA 0.255 4.376 4.120 0.002 0.000 0.310 194 V C -0.313 175.541 176.094 -0.400 0.000 1.054 194 V CA -0.788 61.343 62.300 -0.282 0.000 0.928 194 V CB 2.111 33.898 31.823 -0.059 0.000 1.007 194 V HN 0.532 nan 8.190 nan 0.000 0.437 195 V N 3.258 123.003 119.914 -0.281 0.000 2.370 195 V HA 0.805 4.926 4.120 0.002 0.000 0.279 195 V C 0.249 176.287 176.094 -0.093 0.000 1.029 195 V CA -0.437 61.722 62.300 -0.235 0.000 0.870 195 V CB 1.287 32.959 31.823 -0.252 0.000 0.984 195 V HN 0.981 nan 8.190 nan 0.000 0.451 196 A N 4.248 126.996 122.820 -0.119 0.000 2.330 196 A HA 0.733 5.054 4.320 0.002 0.000 0.313 196 A C -1.167 176.271 177.584 -0.243 0.000 1.124 196 A CA -0.517 51.501 52.037 -0.032 0.000 0.774 196 A CB 0.620 19.706 19.000 0.143 0.000 1.198 196 A HN 0.718 nan 8.150 nan 0.000 0.465 197 Y N 1.853 121.918 120.300 -0.392 0.000 2.584 197 Y HA 0.164 4.715 4.550 0.002 0.000 0.351 197 Y C 0.691 175.991 175.900 -0.999 0.000 1.030 197 Y CA 0.343 58.017 58.100 -0.710 0.000 1.332 197 Y CB 0.686 38.545 38.460 -1.000 0.000 1.148 197 Y HN 0.777 nan 8.280 nan 0.000 0.528 198 D N 3.591 123.727 120.400 -0.441 0.000 2.398 198 D HA -0.013 4.628 4.640 0.002 0.000 0.250 198 D C -0.362 175.846 176.300 -0.152 0.000 1.287 198 D CA 0.134 53.975 54.000 -0.264 0.000 0.992 198 D CB -0.155 40.609 40.800 -0.060 0.000 1.071 198 D HN 0.260 nan 8.370 nan 0.000 0.514 199 F N 1.968 121.942 119.950 0.041 0.000 2.664 199 F HA 0.360 4.888 4.527 0.002 0.000 0.301 199 F C 1.872 177.669 175.800 -0.004 0.000 1.126 199 F CA -0.299 57.714 58.000 0.022 0.000 1.373 199 F CB 0.079 39.054 39.000 -0.041 0.000 1.042 199 F HN 0.572 nan 8.300 nan 0.000 0.535 200 G N 0.075 108.940 108.800 0.109 0.000 2.245 200 G HA2 0.099 4.060 3.960 0.002 0.000 0.130 200 G HA3 0.099 4.060 3.960 0.002 0.000 0.130 200 G C 0.165 175.058 174.900 -0.012 0.000 1.040 200 G CA -0.516 44.594 45.100 0.017 0.000 0.713 200 G HN 0.558 nan 8.290 nan 0.000 0.488 201 A N 0.134 122.957 122.820 0.005 0.000 2.498 201 A HA 0.569 4.890 4.320 0.002 0.000 0.239 201 A C 0.741 178.319 177.584 -0.009 0.000 1.068 201 A CA 0.553 52.596 52.037 0.010 0.000 0.766 201 A CB 0.332 19.332 19.000 0.001 0.000 1.003 201 A HN 0.473 nan 8.150 nan 0.000 0.497 202 K N 1.523 121.934 120.400 0.019 0.000 2.249 202 K HA 0.195 4.516 4.320 0.002 0.000 0.280 202 K C 1.017 177.584 176.600 -0.056 0.000 1.033 202 K CA -0.455 55.840 56.287 0.013 0.000 0.946 202 K CB 1.013 33.553 32.500 0.068 0.000 1.005 202 K HN 0.702 nan 8.250 nan 0.000 0.469 203 R N 1.522 121.978 120.500 -0.073 0.000 2.117 203 R HA -0.245 4.096 4.340 0.002 0.000 0.243 203 R C 1.652 177.901 176.300 -0.085 0.000 1.143 203 R CA 1.757 57.755 56.100 -0.168 0.000 0.968 203 R CB -0.378 29.952 30.300 0.051 0.000 0.863 203 R HN 0.594 nan 8.270 nan 0.000 0.444 204 N N 0.924 119.630 118.700 0.010 0.000 2.137 204 N HA -0.135 4.606 4.740 0.002 0.000 0.190 204 N C 1.691 177.195 175.510 -0.011 0.000 1.017 204 N CA 1.231 54.299 53.050 0.030 0.000 0.859 204 N CB -0.103 38.409 38.487 0.041 0.000 1.002 204 N HN 0.189 nan 8.380 nan 0.000 0.428 205 I N 0.095 120.671 120.570 0.008 0.000 2.264 205 I HA -0.284 3.887 4.170 0.002 0.000 0.248 205 I C 1.822 177.849 176.117 -0.149 0.000 1.111 205 I CA 0.882 62.198 61.300 0.026 0.000 1.382 205 I CB -0.481 37.590 38.000 0.119 0.000 1.060 205 I HN 0.187 nan 8.210 nan 0.000 0.418 206 L N 0.375 121.453 121.223 -0.242 0.000 2.005 206 L HA -0.175 4.166 4.340 0.002 0.000 0.207 206 L C 2.822 179.683 176.870 -0.015 0.000 1.072 206 L CA 1.517 56.148 54.840 -0.348 0.000 0.744 206 L CB -0.809 40.562 42.059 -1.146 0.000 0.895 206 L HN 0.153 nan 8.230 nan 0.000 0.433 207 R N -0.043 120.538 120.500 0.135 0.000 2.091 207 R HA -0.151 4.190 4.340 0.002 0.000 0.238 207 R C 2.310 178.616 176.300 0.010 0.000 1.136 207 R CA 1.635 57.880 56.100 0.242 0.000 0.959 207 R CB -0.306 30.147 30.300 0.255 0.000 0.856 207 R HN 0.328 nan 8.270 nan 0.000 0.437 208 M N 0.050 119.548 119.600 -0.170 0.000 2.394 208 M HA -0.082 4.399 4.480 0.002 0.000 0.264 208 M C 1.915 177.955 176.300 -0.433 0.000 1.073 208 M CA 1.074 56.141 55.300 -0.387 0.000 1.111 208 M CB 0.031 32.193 32.600 -0.730 0.000 1.401 208 M HN 0.161 nan 8.290 nan 0.000 0.448 209 L N -0.798 120.243 121.223 -0.302 0.000 2.023 209 L HA -0.135 4.206 4.340 0.002 0.000 0.205 209 L C 2.363 179.205 176.870 -0.047 0.000 1.073 209 L CA 0.787 55.530 54.840 -0.163 0.000 0.745 209 L CB -0.400 41.595 42.059 -0.106 0.000 0.900 209 L HN 0.053 nan 8.230 nan 0.000 0.435 210 V N -0.146 119.783 119.914 0.026 0.000 2.469 210 V HA -0.293 3.828 4.120 0.002 0.000 0.251 210 V C 1.902 178.003 176.094 0.013 0.000 1.064 210 V CA 1.675 64.014 62.300 0.064 0.000 1.066 210 V CB -0.601 31.302 31.823 0.134 0.000 0.667 210 V HN 0.455 nan 8.190 nan 0.000 0.461 211 D N 0.040 120.426 120.400 -0.024 0.000 2.263 211 D HA -0.121 4.520 4.640 0.002 0.000 0.208 211 D C 2.233 178.514 176.300 -0.032 0.000 0.971 211 D CA 0.916 54.894 54.000 -0.037 0.000 0.867 211 D CB -0.175 40.585 40.800 -0.067 0.000 0.929 211 D HN 0.371 nan 8.370 nan 0.000 0.492 212 R N -0.743 119.740 120.500 -0.028 0.000 2.317 212 R HA 0.250 4.591 4.340 0.002 0.000 0.208 212 R C 1.092 177.454 176.300 0.104 0.000 0.914 212 R CA 0.501 56.618 56.100 0.028 0.000 1.060 212 R CB 0.547 30.856 30.300 0.015 0.000 1.015 212 R HN 0.124 nan 8.270 nan 0.000 0.498 213 G N -0.135 108.687 108.800 0.037 0.000 2.134 213 G HA2 -0.233 3.728 3.960 0.002 0.000 0.209 213 G HA3 -0.233 3.728 3.960 0.002 0.000 0.209 213 G C -0.112 174.804 174.900 0.027 0.000 0.993 213 G CA -0.372 44.695 45.100 -0.055 0.000 0.669 213 G HN 0.299 nan 8.290 nan 0.000 0.519 214 C N 1.424 120.796 119.300 0.120 0.000 2.295 214 C HA 0.743 5.204 4.460 0.002 0.000 0.331 214 C C 0.908 175.973 174.990 0.124 0.000 1.280 214 C CA -1.038 58.071 59.018 0.151 0.000 1.746 214 C CB 0.562 28.362 27.740 0.101 0.000 2.328 214 C HN 0.715 nan 8.230 nan 0.000 0.521 215 R N 3.570 124.166 120.500 0.160 0.000 2.297 215 R HA 0.747 5.088 4.340 0.002 0.000 0.308 215 R C -1.515 174.943 176.300 0.264 0.000 1.029 215 R CA -0.275 55.937 56.100 0.186 0.000 0.929 215 R CB 0.454 30.842 30.300 0.146 0.000 1.046 215 R HN 0.777 nan 8.270 nan 0.000 0.461 216 L N 2.453 123.807 121.223 0.217 0.000 2.346 216 L HA 0.465 4.806 4.340 0.002 0.000 0.274 216 L C -0.340 176.605 176.870 0.124 0.000 1.007 216 L CA -0.989 53.934 54.840 0.139 0.000 0.818 216 L CB 2.392 44.495 42.059 0.072 0.000 1.284 216 L HN 0.676 nan 8.230 nan 0.000 0.424 217 T N 3.627 118.212 114.554 0.052 0.000 2.791 217 T HA 0.511 4.862 4.350 0.002 0.000 0.288 217 T C -0.291 174.298 174.700 -0.185 0.000 0.999 217 T CA -0.368 61.733 62.100 0.003 0.000 0.952 217 T CB 0.723 69.711 68.868 0.201 0.000 0.938 217 T HN 0.145 nan 8.240 nan 0.000 0.444 218 I N 5.331 125.673 120.570 -0.380 0.000 2.325 218 I HA 0.397 4.568 4.170 0.002 0.000 0.291 218 I C 0.451 176.372 176.117 -0.326 0.000 1.019 218 I CA -1.231 59.782 61.300 -0.478 0.000 1.302 218 I CB 0.519 37.938 38.000 -0.969 0.000 1.401 218 I HN 0.347 nan 8.210 nan 0.000 0.485 219 V N 5.707 125.436 119.914 -0.308 0.000 2.715 219 V HA 0.728 4.849 4.120 0.002 0.000 0.310 219 V C -2.632 173.349 176.094 -0.189 0.000 1.054 219 V CA -2.498 59.651 62.300 -0.252 0.000 0.928 219 V CB 1.708 33.305 31.823 -0.377 0.000 1.007 219 V HN 0.449 nan 8.190 nan 0.000 0.437 220 P HA 0.065 nan 4.420 nan 0.000 0.269 220 P C 0.873 178.245 177.300 0.121 0.000 1.205 220 P CA 0.986 64.107 63.100 0.035 0.000 0.780 220 P CB 0.549 32.274 31.700 0.042 0.000 0.858 221 A N 2.658 125.615 122.820 0.230 0.000 1.908 221 A HA -0.244 4.077 4.320 0.002 0.000 0.218 221 A C 1.706 179.620 177.584 0.550 0.000 1.181 221 A CA 1.760 54.128 52.037 0.552 0.000 0.627 221 A CB -1.186 18.190 19.000 0.627 0.000 0.818 221 A HN 0.637 nan 8.150 nan 0.000 0.445 222 Q N -0.077 119.765 119.800 0.070 0.000 2.373 222 Q HA 0.114 4.455 4.340 0.002 0.000 0.206 222 Q C 0.104 176.195 176.000 0.152 0.000 0.942 222 Q CA 0.022 55.757 55.803 -0.113 0.000 0.953 222 Q CB -0.153 28.307 28.738 -0.463 0.000 1.022 222 Q HN 0.447 nan 8.270 nan 0.000 0.502 223 T N 1.433 116.166 114.554 0.298 0.000 2.946 223 T HA 0.069 4.420 4.350 0.002 0.000 0.311 223 T C 0.270 175.174 174.700 0.341 0.000 1.063 223 T CA -0.129 62.110 62.100 0.232 0.000 1.139 223 T CB 0.444 69.337 68.868 0.042 0.000 0.994 223 T HN 0.376 nan 8.240 nan 0.000 0.547 224 S N 2.760 118.578 115.700 0.198 0.000 2.565 224 S HA 0.446 4.917 4.470 0.002 0.000 0.276 224 S C 1.602 176.329 174.600 0.212 0.000 1.326 224 S CA -0.497 57.798 58.200 0.157 0.000 1.045 224 S CB 1.281 64.532 63.200 0.085 0.000 0.918 224 S HN 0.783 nan 8.310 nan 0.000 0.505 225 A N 2.121 124.989 122.820 0.080 0.000 1.978 225 A HA -0.103 4.218 4.320 0.002 0.000 0.220 225 A C 2.007 179.746 177.584 0.258 0.000 1.170 225 A CA 1.777 53.848 52.037 0.056 0.000 0.636 225 A CB -0.972 17.645 19.000 -0.638 0.000 0.810 225 A HN 0.892 nan 8.150 nan 0.000 0.448 226 E N 0.476 120.748 120.200 0.119 0.000 2.012 226 E HA -0.174 4.177 4.350 0.002 0.000 0.197 226 E C 1.659 178.339 176.600 0.132 0.000 1.007 226 E CA 1.546 58.013 56.400 0.112 0.000 0.816 226 E CB -0.268 29.470 29.700 0.064 0.000 0.762 226 E HN 0.525 nan 8.360 nan 0.000 0.451 227 D N -0.240 120.230 120.400 0.117 0.000 2.190 227 D HA -0.145 4.496 4.640 0.002 0.000 0.200 227 D C 1.911 178.280 176.300 0.114 0.000 0.992 227 D CA 0.751 54.810 54.000 0.098 0.000 0.854 227 D CB -0.120 40.725 40.800 0.076 0.000 0.936 227 D HN 0.038 nan 8.370 nan 0.000 0.462 228 V N 0.757 120.780 119.914 0.181 0.000 2.255 228 V HA -0.192 3.929 4.120 0.002 0.000 0.243 228 V C 2.578 178.764 176.094 0.152 0.000 1.038 228 V CA 0.992 63.394 62.300 0.170 0.000 1.008 228 V CB -0.453 31.572 31.823 0.338 0.000 0.645 228 V HN 0.136 nan 8.190 nan 0.000 0.449 229 L N -0.216 121.144 121.223 0.229 0.000 2.351 229 L HA -0.205 4.136 4.340 0.002 0.000 0.220 229 L C 2.160 179.112 176.870 0.136 0.000 1.127 229 L CA 1.495 56.446 54.840 0.184 0.000 0.786 229 L CB -0.663 41.532 42.059 0.227 0.000 0.914 229 L HN 0.262 nan 8.230 nan 0.000 0.443 230 K N -0.254 120.219 120.400 0.121 0.000 2.551 230 K HA 0.062 4.383 4.320 0.002 0.000 0.192 230 K C 1.343 177.998 176.600 0.092 0.000 1.027 230 K CA 0.485 56.829 56.287 0.095 0.000 1.059 230 K CB 0.096 32.645 32.500 0.082 0.000 0.831 230 K HN 0.432 nan 8.250 nan 0.000 0.508 231 M N -1.235 118.429 119.600 0.108 0.000 2.292 231 M HA 0.083 4.564 4.480 0.002 0.000 0.286 231 M C -0.471 175.925 176.300 0.161 0.000 1.002 231 M CA -0.004 55.373 55.300 0.129 0.000 1.029 231 M CB 0.099 32.791 32.600 0.154 0.000 1.537 231 M HN 0.059 nan 8.290 nan 0.000 0.543 232 N N 2.536 121.321 118.700 0.142 0.000 2.610 232 N HA -0.087 4.654 4.740 0.002 0.000 0.271 232 N C -2.683 172.947 175.510 0.201 0.000 1.146 232 N CA -0.465 52.681 53.050 0.160 0.000 0.711 232 N CB -0.494 38.075 38.487 0.136 0.000 0.883 232 N HN 0.169 nan 8.380 nan 0.000 0.548 233 P HA 0.119 nan 4.420 nan 0.000 0.275 233 P C 0.034 177.391 177.300 0.094 0.000 1.228 233 P CA -0.133 62.996 63.100 0.049 0.000 0.786 233 P CB 0.722 32.366 31.700 -0.093 0.000 0.927 234 D N 0.454 120.891 120.400 0.062 0.000 2.249 234 D HA 0.112 4.753 4.640 0.002 0.000 0.205 234 D C 1.021 177.284 176.300 -0.061 0.000 0.962 234 D CA 1.126 55.187 54.000 0.102 0.000 0.860 234 D CB 0.390 41.265 40.800 0.126 0.000 0.955 234 D HN 0.580 nan 8.370 nan 0.000 0.505 235 G N -0.149 108.593 108.800 -0.098 0.000 2.547 235 G HA2 0.498 4.459 3.960 0.002 0.000 0.291 235 G HA3 0.498 4.459 3.960 0.002 0.000 0.291 235 G C -1.745 173.187 174.900 0.053 0.000 1.471 235 G CA -0.737 44.354 45.100 -0.015 0.000 0.798 235 G HN -0.021 nan 8.290 nan 0.000 0.504 236 I N 0.256 120.886 120.570 0.099 0.000 2.530 236 I HA 0.617 4.788 4.170 0.002 0.000 0.297 236 I C -1.107 175.098 176.117 0.147 0.000 1.011 236 I CA -0.853 60.448 61.300 0.001 0.000 1.107 236 I CB 2.192 40.003 38.000 -0.316 0.000 1.285 236 I HN 0.459 nan 8.210 nan 0.000 0.436 237 F N 6.920 126.864 119.950 -0.010 0.000 2.520 237 F HA 0.679 5.207 4.527 0.002 0.000 0.322 237 F C -1.433 174.308 175.800 -0.098 0.000 1.103 237 F CA -0.841 57.122 58.000 -0.062 0.000 0.926 237 F CB 1.253 40.304 39.000 0.084 0.000 1.154 237 F HN 0.133 nan 8.300 nan 0.000 0.453 238 L N 5.874 126.346 121.223 -1.252 0.000 2.295 238 L HA 0.463 4.804 4.340 0.002 0.000 0.281 238 L C 0.327 176.433 176.870 -1.272 0.000 1.018 238 L CA -0.853 53.437 54.840 -0.915 0.000 0.841 238 L CB 1.025 42.906 42.059 -0.296 0.000 1.218 238 L HN 0.705 nan 8.230 nan 0.000 0.424 239 S N 2.786 117.942 115.700 -0.906 0.000 2.596 239 S HA 0.167 4.638 4.470 0.002 0.000 0.260 239 S C 0.323 174.863 174.600 -0.101 0.000 1.336 239 S CA -0.617 57.341 58.200 -0.404 0.000 0.993 239 S CB 0.623 63.729 63.200 -0.157 0.000 0.923 239 S HN 0.797 nan 8.310 nan 0.000 0.567 240 N N 0.800 119.483 118.700 -0.029 0.000 2.327 240 N HA 0.555 5.296 4.740 0.002 0.000 0.257 240 N C 0.171 175.720 175.510 0.065 0.000 1.281 240 N CA 0.028 53.081 53.050 0.006 0.000 0.942 240 N CB 0.337 38.885 38.487 0.100 0.000 1.199 240 N HN 1.096 nan 8.380 nan 0.000 0.532 241 G N -1.450 107.374 108.800 0.040 0.000 2.328 241 G HA2 0.307 4.268 3.960 0.002 0.000 0.299 241 G HA3 0.307 4.268 3.960 0.002 0.000 0.299 241 G C -3.331 171.572 174.900 0.005 0.000 1.435 241 G CA -0.850 44.272 45.100 0.037 0.000 0.865 241 G HN 0.535 nan 8.290 nan 0.000 0.601 242 P HA 0.579 nan 4.420 nan 0.000 0.293 242 P C 1.021 178.346 177.300 0.041 0.000 1.304 242 P CA 1.023 64.144 63.100 0.036 0.000 0.767 242 P CB 0.607 32.346 31.700 0.065 0.000 1.247 243 G N -0.347 108.517 108.800 0.107 0.000 2.740 243 G HA2 -0.202 3.759 3.960 0.002 0.000 0.250 243 G HA3 -0.202 3.759 3.960 0.002 0.000 0.250 243 G C -0.551 174.303 174.900 -0.077 0.000 1.358 243 G CA -0.105 45.056 45.100 0.101 0.000 0.897 243 G HN 0.730 nan 8.290 nan 0.000 0.567 244 D N 0.671 120.887 120.400 -0.308 0.000 2.389 244 D HA 0.347 4.988 4.640 0.002 0.000 0.247 244 D C -0.385 175.549 176.300 -0.611 0.000 1.128 244 D CA -1.375 52.074 54.000 -0.918 0.000 0.884 244 D CB 1.411 41.793 40.800 -0.697 0.000 1.194 244 D HN 0.064 nan 8.370 nan 0.000 0.441 245 P HA 0.018 nan 4.420 nan 0.000 0.222 245 P C 1.068 178.101 177.300 -0.446 0.000 1.157 245 P CA 0.621 63.426 63.100 -0.491 0.000 0.816 245 P CB 0.084 31.517 31.700 -0.444 0.000 0.813 246 A N 1.387 123.954 122.820 -0.422 0.000 1.971 246 A HA -0.144 4.177 4.320 0.002 0.000 0.222 246 A C -0.340 177.071 177.584 -0.288 0.000 1.182 246 A CA 2.067 53.912 52.037 -0.321 0.000 0.649 246 A CB -2.334 16.512 19.000 -0.258 0.000 0.818 246 A HN 0.272 nan 8.150 nan 0.000 0.458 247 P HA 0.159 nan 4.420 nan 0.000 0.257 247 P C -0.348 176.769 177.300 -0.305 0.000 1.281 247 P CA 0.072 63.033 63.100 -0.232 0.000 0.826 247 P CB -0.438 31.163 31.700 -0.166 0.000 1.237 248 C N 1.770 120.792 119.300 -0.464 0.000 2.874 248 C HA 0.068 4.529 4.460 0.002 0.000 0.523 248 C C 1.756 176.194 174.990 -0.921 0.000 1.234 248 C CA -0.645 57.874 59.018 -0.831 0.000 1.485 248 C CB -1.936 25.280 27.740 -0.874 0.000 1.916 248 C HN 0.364 nan 8.230 nan 0.000 0.630 249 D N 1.943 122.007 120.400 -0.560 0.000 2.230 249 D HA -0.359 4.282 4.640 0.002 0.000 0.189 249 D C 1.485 177.586 176.300 -0.332 0.000 1.006 249 D CA 2.506 56.304 54.000 -0.335 0.000 0.853 249 D CB -0.972 39.746 40.800 -0.137 0.000 0.959 249 D HN 0.638 nan 8.370 nan 0.000 0.449 250 Y N 0.028 120.258 120.300 -0.117 0.000 2.096 250 Y HA -0.153 4.398 4.550 0.002 0.000 0.278 250 Y C 2.677 178.495 175.900 -0.138 0.000 1.192 250 Y CA 1.469 59.512 58.100 -0.095 0.000 1.143 250 Y CB -1.267 37.170 38.460 -0.039 0.000 0.963 250 Y HN 0.160 nan 8.280 nan 0.000 0.505 251 A N 0.877 123.485 122.820 -0.354 0.000 1.970 251 A HA 0.041 4.362 4.320 0.002 0.000 0.216 251 A C 2.236 179.603 177.584 -0.362 0.000 1.170 251 A CA 1.275 53.125 52.037 -0.312 0.000 0.645 251 A CB -0.976 17.738 19.000 -0.477 0.000 0.816 251 A HN 0.590 nan 8.150 nan 0.000 0.447 252 I N -0.904 119.429 120.570 -0.395 0.000 2.226 252 I HA -0.208 3.963 4.170 0.002 0.000 0.245 252 I C 2.607 178.579 176.117 -0.242 0.000 1.100 252 I CA 1.641 62.755 61.300 -0.311 0.000 1.374 252 I CB -0.833 36.989 38.000 -0.297 0.000 1.057 252 I HN 0.204 nan 8.210 nan 0.000 0.413 253 T N 0.804 115.228 114.554 -0.217 0.000 2.652 253 T HA -0.214 4.137 4.350 0.002 0.000 0.267 253 T C 2.050 176.607 174.700 -0.238 0.000 1.039 253 T CA 1.774 63.767 62.100 -0.179 0.000 1.153 253 T CB -0.283 68.509 68.868 -0.125 0.000 0.863 253 T HN 0.494 nan 8.240 nan 0.000 0.428 254 A N 1.238 123.886 122.820 -0.287 0.000 1.849 254 A HA -0.130 4.191 4.320 0.002 0.000 0.217 254 A C 2.238 179.375 177.584 -0.745 0.000 1.202 254 A CA 1.938 53.661 52.037 -0.523 0.000 0.629 254 A CB -1.108 17.634 19.000 -0.431 0.000 0.834 254 A HN 0.562 nan 8.150 nan 0.000 0.447 255 I N -0.683 119.636 120.570 -0.418 0.000 2.181 255 I HA -0.412 3.759 4.170 0.002 0.000 0.247 255 I C 2.851 178.903 176.117 -0.108 0.000 1.081 255 I CA 2.102 63.336 61.300 -0.110 0.000 1.340 255 I CB -0.468 37.472 38.000 -0.099 0.000 1.036 255 I HN 0.485 nan 8.210 nan 0.000 0.417 256 Q N 0.406 120.106 119.800 -0.167 0.000 2.096 256 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 256 Q C 2.206 178.146 176.000 -0.100 0.000 0.982 256 Q CA 1.815 57.550 55.803 -0.113 0.000 0.850 256 Q CB -0.008 28.657 28.738 -0.123 0.000 0.901 256 Q HN 0.408 nan 8.270 nan 0.000 0.422 257 K N -0.364 119.914 120.400 -0.203 0.000 2.002 257 K HA -0.133 4.188 4.320 0.002 0.000 0.209 257 K C 1.731 178.312 176.600 -0.032 0.000 1.048 257 K CA 1.424 57.604 56.287 -0.178 0.000 0.930 257 K CB -0.164 32.156 32.500 -0.300 0.000 0.714 257 K HN 0.081 nan 8.250 nan 0.000 0.438 258 F N 1.028 120.983 119.950 0.009 0.000 2.154 258 F HA -0.159 4.369 4.527 0.002 0.000 0.301 258 F C 1.703 177.505 175.800 0.004 0.000 1.087 258 F CA 1.050 59.058 58.000 0.014 0.000 1.274 258 F CB -0.754 38.252 39.000 0.009 0.000 1.009 258 F HN -0.034 nan 8.300 nan 0.000 0.485 259 L N -0.566 120.766 121.223 0.182 0.000 2.675 259 L HA -0.089 4.252 4.340 0.002 0.000 0.238 259 L C 1.584 178.495 176.870 0.069 0.000 1.155 259 L CA 0.694 55.593 54.840 0.099 0.000 0.881 259 L CB -0.480 41.608 42.059 0.048 0.000 1.008 259 L HN 0.106 nan 8.230 nan 0.000 0.443 260 E N -1.428 118.818 120.200 0.076 0.000 2.447 260 E HA -0.002 4.349 4.350 0.002 0.000 0.204 260 E C 1.209 177.856 176.600 0.080 0.000 0.977 260 E CA 0.199 56.635 56.400 0.059 0.000 0.950 260 E CB 0.540 30.263 29.700 0.038 0.000 0.975 260 E HN 0.406 nan 8.360 nan 0.000 0.496 261 T N -1.730 112.889 114.554 0.108 0.000 2.833 261 T HA 0.131 4.482 4.350 0.002 0.000 0.292 261 T C 0.544 175.312 174.700 0.113 0.000 1.031 261 T CA -0.450 61.724 62.100 0.123 0.000 0.937 261 T CB 0.858 69.814 68.868 0.148 0.000 1.256 261 T HN -0.288 nan 8.240 nan 0.000 0.551 262 D N -0.491 119.998 120.400 0.148 0.000 2.395 262 D HA 0.349 4.990 4.640 0.002 0.000 0.213 262 D C 0.364 176.666 176.300 0.003 0.000 1.110 262 D CA -0.250 53.846 54.000 0.159 0.000 0.835 262 D CB -0.160 40.796 40.800 0.259 0.000 0.965 262 D HN 0.505 nan 8.370 nan 0.000 0.505 263 I N 2.397 122.844 120.570 -0.207 0.000 2.752 263 I HA 0.040 4.211 4.170 0.002 0.000 0.287 263 I C -1.989 173.962 176.117 -0.276 0.000 1.188 263 I CA -1.129 59.824 61.300 -0.577 0.000 1.427 263 I CB 0.268 38.027 38.000 -0.401 0.000 1.365 263 I HN -0.225 nan 8.210 nan 0.000 0.585 264 P HA 0.243 nan 4.420 nan 0.000 0.280 264 P C -0.748 176.604 177.300 0.087 0.000 1.244 264 P CA -0.163 62.949 63.100 0.020 0.000 0.784 264 P CB 1.158 32.944 31.700 0.142 0.000 0.913 265 V N 4.939 124.890 119.914 0.061 0.000 2.588 265 V HA 0.509 4.630 4.120 0.002 0.000 0.304 265 V C -0.931 175.072 176.094 -0.151 0.000 1.042 265 V CA -0.458 61.812 62.300 -0.051 0.000 0.877 265 V CB 1.530 33.328 31.823 -0.043 0.000 0.996 265 V HN 0.392 nan 8.190 nan 0.000 0.425 266 F N 3.637 123.174 119.950 -0.689 0.000 2.539 266 F HA 0.862 5.390 4.527 0.002 0.000 0.318 266 F C 0.181 175.586 175.800 -0.658 0.000 1.135 266 F CA -0.855 56.553 58.000 -0.985 0.000 0.915 266 F CB 1.904 39.868 39.000 -1.726 0.000 1.176 266 F HN 0.550 nan 8.300 nan 0.000 0.440 267 G N 6.100 114.273 108.800 -1.045 0.000 2.495 267 G HA2 0.672 4.633 3.960 0.002 0.000 0.318 267 G HA3 0.672 4.633 3.960 0.002 0.000 0.318 267 G C -1.745 172.547 174.900 -1.012 0.000 1.257 267 G CA -0.727 43.792 45.100 -0.969 0.000 0.962 267 G HN 0.647 nan 8.290 nan 0.000 0.483 268 I N 1.568 121.662 120.570 -0.793 0.000 2.418 268 I HA 0.254 4.425 4.170 0.002 0.000 0.287 268 I C 1.070 176.942 176.117 -0.408 0.000 1.008 268 I CA -0.354 60.615 61.300 -0.551 0.000 1.104 268 I CB 1.506 39.282 38.000 -0.375 0.000 1.264 268 I HN 0.927 nan 8.210 nan 0.000 0.438 269 C N 4.781 123.825 119.300 -0.426 0.000 5.885 269 C HA -0.348 4.113 4.460 0.002 0.000 0.328 269 C C 2.090 176.947 174.990 -0.222 0.000 2.433 269 C CA 1.824 60.618 59.018 -0.374 0.000 2.197 269 C CB -1.598 25.900 27.740 -0.403 0.000 3.236 269 C HN 0.872 nan 8.230 nan 0.000 0.260 270 L N 2.238 123.353 121.223 -0.180 0.000 1.970 270 L HA 0.150 4.491 4.340 0.002 0.000 0.212 270 L C 2.671 179.398 176.870 -0.238 0.000 1.071 270 L CA 3.507 58.239 54.840 -0.181 0.000 0.751 270 L CB -1.466 40.513 42.059 -0.134 0.000 0.889 270 L HN 0.868 nan 8.230 nan 0.000 0.432 271 G N -2.238 106.428 108.800 -0.222 0.000 2.507 271 G HA2 -0.420 3.541 3.960 0.002 0.000 0.221 271 G HA3 -0.420 3.541 3.960 0.002 0.000 0.221 271 G C 1.529 176.245 174.900 -0.307 0.000 1.119 271 G CA 1.326 46.261 45.100 -0.275 0.000 0.751 271 G HN 0.682 nan 8.290 nan 0.000 0.574 272 H N 0.080 118.920 119.070 -0.383 0.000 2.357 272 H HA 0.026 4.583 4.556 0.002 0.000 0.301 272 H C 2.605 177.764 175.328 -0.282 0.000 1.082 272 H CA 2.055 57.897 56.048 -0.343 0.000 1.342 272 H CB -0.112 29.436 29.762 -0.355 0.000 1.389 272 H HN 0.422 nan 8.280 nan 0.000 0.511 273 Q N 0.008 119.611 119.800 -0.329 0.000 2.046 273 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 273 Q C 2.543 178.324 176.000 -0.364 0.000 0.975 273 Q CA 1.664 57.254 55.803 -0.355 0.000 0.836 273 Q CB -0.019 28.565 28.738 -0.256 0.000 0.896 273 Q HN 0.459 nan 8.270 nan 0.000 0.428 274 L N 0.301 121.304 121.223 -0.368 0.000 1.971 274 L HA -0.244 4.097 4.340 0.002 0.000 0.215 274 L C 2.467 179.149 176.870 -0.313 0.000 1.072 274 L CA 1.082 55.696 54.840 -0.376 0.000 0.758 274 L CB -0.724 41.062 42.059 -0.456 0.000 0.889 274 L HN 0.315 nan 8.230 nan 0.000 0.433 275 L N 0.208 121.252 121.223 -0.298 0.000 2.197 275 L HA -0.221 4.120 4.340 0.002 0.000 0.215 275 L C 2.371 179.097 176.870 -0.240 0.000 1.095 275 L CA 1.996 56.691 54.840 -0.241 0.000 0.764 275 L CB -0.458 41.459 42.059 -0.237 0.000 0.897 275 L HN 0.182 nan 8.230 nan 0.000 0.436 276 A N -1.064 121.566 122.820 -0.317 0.000 2.072 276 A HA 0.103 4.424 4.320 0.002 0.000 0.216 276 A C 2.126 179.580 177.584 -0.216 0.000 1.156 276 A CA 1.029 52.897 52.037 -0.281 0.000 0.701 276 A CB -0.465 18.308 19.000 -0.377 0.000 0.816 276 A HN 0.498 nan 8.150 nan 0.000 0.458 277 L N -0.852 120.231 121.223 -0.233 0.000 2.049 277 L HA -0.063 4.278 4.340 0.002 0.000 0.203 277 L C 3.016 179.782 176.870 -0.173 0.000 1.074 277 L CA 0.976 55.693 54.840 -0.204 0.000 0.749 277 L CB -0.504 41.410 42.059 -0.241 0.000 0.907 277 L HN 0.367 nan 8.230 nan 0.000 0.439 278 A N -0.779 121.931 122.820 -0.183 0.000 2.084 278 A HA -0.191 4.130 4.320 0.002 0.000 0.221 278 A C 2.323 179.841 177.584 -0.111 0.000 1.161 278 A CA 2.053 54.000 52.037 -0.150 0.000 0.653 278 A CB -0.491 18.419 19.000 -0.150 0.000 0.802 278 A HN 0.410 nan 8.150 nan 0.000 0.457 279 S N -2.153 113.481 115.700 -0.110 0.000 2.558 279 S HA 0.358 4.829 4.470 0.002 0.000 0.217 279 S C 1.443 175.997 174.600 -0.076 0.000 0.975 279 S CA 0.862 59.014 58.200 -0.079 0.000 0.912 279 S CB 0.198 63.357 63.200 -0.069 0.000 0.776 279 S HN 1.582 nan 8.310 nan 0.000 0.526 280 G N 1.063 109.807 108.800 -0.094 0.000 2.179 280 G HA2 -0.155 3.806 3.960 0.002 0.000 0.220 280 G HA3 -0.155 3.806 3.960 0.002 0.000 0.220 280 G C 0.230 175.077 174.900 -0.087 0.000 0.990 280 G CA -0.141 44.907 45.100 -0.085 0.000 0.646 280 G HN 0.791 nan 8.290 nan 0.000 0.517 281 A N 0.118 122.878 122.820 -0.100 0.000 2.327 281 A HA 0.635 4.956 4.320 0.002 0.000 0.255 281 A C 0.558 178.078 177.584 -0.107 0.000 1.099 281 A CA 0.271 52.250 52.037 -0.098 0.000 0.801 281 A CB 0.434 19.368 19.000 -0.111 0.000 1.062 281 A HN 0.249 nan 8.150 nan 0.000 0.496 282 K N 0.824 121.171 120.400 -0.090 0.000 2.164 282 K HA 0.490 4.811 4.320 0.002 0.000 0.258 282 K C -0.207 176.342 176.600 -0.086 0.000 0.951 282 K CA -0.230 56.006 56.287 -0.085 0.000 0.844 282 K CB 1.591 34.055 32.500 -0.060 0.000 1.099 282 K HN 0.847 nan 8.250 nan 0.000 0.435 283 T N -1.606 112.895 114.554 -0.090 0.000 2.855 283 T HA 0.600 4.951 4.350 0.002 0.000 0.281 283 T C 0.104 174.805 174.700 0.002 0.000 1.007 283 T CA -0.734 61.326 62.100 -0.067 0.000 1.009 283 T CB 1.159 69.953 68.868 -0.124 0.000 0.983 283 T HN 0.356 nan 8.240 nan 0.000 0.455 284 V N 0.333 120.285 119.914 0.063 0.000 3.113 284 V HA 0.749 4.870 4.120 0.002 0.000 0.316 284 V C -0.563 175.670 176.094 0.231 0.000 1.125 284 V CA -1.343 61.022 62.300 0.108 0.000 1.026 284 V CB 1.844 33.684 31.823 0.028 0.000 1.080 284 V HN 1.115 nan 8.190 nan 0.000 0.444 285 K N 2.488 122.954 120.400 0.111 0.000 2.265 285 K HA 0.554 4.875 4.320 0.002 0.000 0.267 285 K C -0.320 176.147 176.600 -0.222 0.000 0.994 285 K CA -0.647 55.518 56.287 -0.204 0.000 0.860 285 K CB 1.353 33.690 32.500 -0.273 0.000 1.099 285 K HN 0.856 nan 8.250 nan 0.000 0.448 286 M N 3.237 122.654 119.600 -0.305 0.000 2.232 286 M HA -0.016 4.465 4.480 0.002 0.000 0.321 286 M C 1.571 177.741 176.300 -0.217 0.000 1.101 286 M CA 0.484 55.626 55.300 -0.262 0.000 1.181 286 M CB 0.713 33.096 32.600 -0.362 0.000 1.432 286 M HN 0.652 nan 8.290 nan 0.000 0.457 287 K N 1.602 121.900 120.400 -0.170 0.000 2.009 287 K HA -0.200 4.121 4.320 0.002 0.000 0.210 287 K C 1.145 177.763 176.600 0.029 0.000 1.049 287 K CA 2.375 58.629 56.287 -0.055 0.000 0.929 287 K CB 0.024 32.526 32.500 0.002 0.000 0.714 287 K HN 0.713 nan 8.250 nan 0.000 0.440 288 F N -2.713 117.205 119.950 -0.054 0.000 2.819 288 F HA 0.458 4.986 4.527 0.002 0.000 0.325 288 F C 0.534 176.270 175.800 -0.107 0.000 1.041 288 F CA 0.094 58.059 58.000 -0.058 0.000 1.184 288 F CB 0.493 39.496 39.000 0.005 0.000 1.019 288 F HN 0.218 nan 8.300 nan 0.000 0.590 289 G N 0.927 109.443 108.800 -0.474 0.000 2.610 289 G HA2 -0.090 3.871 3.960 0.002 0.000 0.304 289 G HA3 -0.090 3.871 3.960 0.002 0.000 0.304 289 G C -1.382 173.189 174.900 -0.548 0.000 1.309 289 G CA -0.498 44.243 45.100 -0.597 0.000 0.906 289 G HN 0.747 nan 8.290 nan 0.000 0.521 290 H N 0.314 118.781 119.070 -1.006 0.000 2.762 290 H HA 0.563 5.120 4.556 0.002 0.000 0.310 290 H C -0.889 173.978 175.328 -0.770 0.000 1.004 290 H CA -0.558 55.066 56.048 -0.707 0.000 1.267 290 H CB 1.077 30.343 29.762 -0.828 0.000 1.437 290 H HN 0.575 nan 8.280 nan 0.000 0.498 291 H N 2.267 121.385 119.070 0.080 0.000 3.092 291 H HA 0.526 5.083 4.556 0.002 0.000 0.308 291 H C 0.136 175.570 175.328 0.177 0.000 1.047 291 H CA -0.463 55.642 56.048 0.096 0.000 1.466 291 H CB 1.705 31.497 29.762 0.050 0.000 1.597 291 H HN 0.932 nan 8.280 nan 0.000 0.512 292 G N 0.342 109.308 108.800 0.277 0.000 2.336 292 G HA2 0.401 4.362 3.960 0.002 0.000 0.286 292 G HA3 0.401 4.362 3.960 0.002 0.000 0.286 292 G C -0.380 174.641 174.900 0.202 0.000 1.269 292 G CA -0.219 45.034 45.100 0.255 0.000 0.873 292 G HN 0.654 nan 8.290 nan 0.000 0.494 293 G N -0.314 108.594 108.800 0.180 0.000 4.658 293 G HA2 0.395 4.356 3.960 0.002 0.000 0.279 293 G HA3 0.395 4.356 3.960 0.002 0.000 0.279 293 G C 0.330 175.305 174.900 0.124 0.000 0.997 293 G CA 0.824 46.011 45.100 0.145 0.000 0.765 293 G HN 1.005 nan 8.290 nan 0.000 0.442 294 N N -1.008 117.774 118.700 0.137 0.000 2.159 294 N HA 0.082 4.823 4.740 0.002 0.000 0.217 294 N C -0.068 175.422 175.510 -0.033 0.000 1.223 294 N CA -0.590 52.516 53.050 0.092 0.000 0.896 294 N CB -0.416 38.159 38.487 0.146 0.000 1.064 294 N HN 0.340 nan 8.380 nan 0.000 0.518 295 H N 3.025 121.996 119.070 -0.165 0.000 3.138 295 H HA 0.142 4.699 4.556 0.002 0.000 0.275 295 H C -2.140 172.916 175.328 -0.453 0.000 0.997 295 H CA -0.962 54.773 56.048 -0.522 0.000 1.460 295 H CB 0.743 30.304 29.762 -0.335 0.000 1.524 295 H HN 0.154 nan 8.280 nan 0.000 0.532 296 P HA 0.056 nan 4.420 nan 0.000 0.281 296 P C -1.001 176.269 177.300 -0.050 0.000 1.252 296 P CA -0.158 62.798 63.100 -0.239 0.000 0.778 296 P CB 1.503 33.029 31.700 -0.290 0.000 0.895 297 V N 4.123 124.069 119.914 0.052 0.000 2.709 297 V HA 0.381 4.502 4.120 0.002 0.000 0.308 297 V C 0.174 176.368 176.094 0.165 0.000 1.062 297 V CA -0.725 61.649 62.300 0.123 0.000 0.901 297 V CB 2.332 34.255 31.823 0.167 0.000 1.003 297 V HN 0.458 nan 8.190 nan 0.000 0.425 298 K N 2.663 123.162 120.400 0.165 0.000 2.159 298 K HA 0.332 4.653 4.320 0.002 0.000 0.266 298 K C -0.642 176.061 176.600 0.170 0.000 0.975 298 K CA -0.569 55.804 56.287 0.145 0.000 0.865 298 K CB 1.246 33.794 32.500 0.080 0.000 1.087 298 K HN 0.741 nan 8.250 nan 0.000 0.446 299 D N 5.214 125.681 120.400 0.112 0.000 2.522 299 D HA 0.007 4.648 4.640 0.002 0.000 0.218 299 D C 1.324 177.563 176.300 -0.102 0.000 1.149 299 D CA -0.297 53.647 54.000 -0.094 0.000 0.981 299 D CB 0.548 41.341 40.800 -0.012 0.000 1.041 299 D HN 0.452 nan 8.370 nan 0.000 0.518 300 V N 1.503 121.352 119.914 -0.108 0.000 2.527 300 V HA -0.284 3.837 4.120 0.002 0.000 0.255 300 V C 1.978 178.032 176.094 -0.066 0.000 1.081 300 V CA 1.575 63.840 62.300 -0.059 0.000 1.092 300 V CB -0.789 31.007 31.823 -0.045 0.000 0.673 300 V HN 0.309 nan 8.190 nan 0.000 0.470 301 E N 1.080 121.216 120.200 -0.108 0.000 2.005 301 E HA -0.203 4.148 4.350 0.002 0.000 0.198 301 E C 2.223 178.791 176.600 -0.053 0.000 1.010 301 E CA 2.065 58.417 56.400 -0.081 0.000 0.825 301 E CB -0.186 29.453 29.700 -0.103 0.000 0.769 301 E HN 0.681 nan 8.360 nan 0.000 0.456 302 K N -0.011 120.357 120.400 -0.053 0.000 2.366 302 K HA 0.005 4.326 4.320 0.002 0.000 0.198 302 K C 0.359 176.951 176.600 -0.013 0.000 1.044 302 K CA 0.617 56.887 56.287 -0.028 0.000 0.973 302 K CB 0.105 32.592 32.500 -0.022 0.000 0.767 302 K HN 0.062 nan 8.250 nan 0.000 0.475 303 N N 0.020 118.712 118.700 -0.013 0.000 2.780 303 N HA -0.138 4.603 4.740 0.002 0.000 0.247 303 N C -1.231 174.288 175.510 0.015 0.000 1.076 303 N CA 0.772 53.823 53.050 0.003 0.000 0.688 303 N CB -1.295 37.194 38.487 0.003 0.000 0.957 303 N HN 0.126 nan 8.380 nan 0.000 0.551 304 V N -2.824 117.105 119.914 0.024 0.000 3.001 304 V HA 0.935 5.056 4.120 0.002 0.000 0.314 304 V C 0.328 176.458 176.094 0.061 0.000 1.099 304 V CA -0.845 61.477 62.300 0.038 0.000 0.989 304 V CB 2.439 34.284 31.823 0.035 0.000 1.040 304 V HN -0.006 nan 8.190 nan 0.000 0.434 305 V N 4.195 124.143 119.914 0.058 0.000 2.667 305 V HA 0.723 4.844 4.120 0.002 0.000 0.308 305 V C 0.080 176.215 176.094 0.069 0.000 1.048 305 V CA -0.508 61.832 62.300 0.066 0.000 0.928 305 V CB 1.578 33.428 31.823 0.046 0.000 1.004 305 V HN 1.117 nan 8.190 nan 0.000 0.444 306 M N 3.258 122.908 119.600 0.083 0.000 2.550 306 M HA 0.697 5.178 4.480 0.002 0.000 0.292 306 M C -1.727 174.616 176.300 0.071 0.000 1.221 306 M CA -0.783 54.564 55.300 0.079 0.000 0.873 306 M CB 2.584 35.237 32.600 0.087 0.000 1.727 306 M HN 0.226 nan 8.290 nan 0.000 0.459 307 I N 2.715 123.325 120.570 0.066 0.000 2.331 307 I HA 0.484 4.655 4.170 0.002 0.000 0.292 307 I C 0.272 176.448 176.117 0.099 0.000 0.998 307 I CA 0.039 61.372 61.300 0.056 0.000 1.267 307 I CB 1.254 39.280 38.000 0.042 0.000 1.386 307 I HN 0.937 nan 8.210 nan 0.000 0.476 308 T N 2.197 116.816 114.554 0.108 0.000 2.916 308 T HA 0.813 5.164 4.350 0.002 0.000 0.292 308 T C -0.317 174.476 174.700 0.155 0.000 1.064 308 T CA -0.939 61.255 62.100 0.157 0.000 1.011 308 T CB 2.171 71.164 68.868 0.209 0.000 1.152 308 T HN 0.636 nan 8.240 nan 0.000 0.510 309 A N 2.318 125.252 122.820 0.190 0.000 2.302 309 A HA 0.605 4.926 4.320 0.002 0.000 0.295 309 A C 0.006 177.715 177.584 0.209 0.000 1.235 309 A CA -0.611 51.534 52.037 0.179 0.000 0.876 309 A CB 0.131 19.239 19.000 0.179 0.000 1.133 309 A HN 0.667 nan 8.150 nan 0.000 0.533 310 Q N 1.538 121.437 119.800 0.164 0.000 2.337 310 Q HA 0.440 4.781 4.340 0.002 0.000 0.266 310 Q C -1.209 174.867 176.000 0.126 0.000 1.023 310 Q CA -0.505 55.397 55.803 0.166 0.000 0.829 310 Q CB 2.073 30.829 28.738 0.030 0.000 1.306 310 Q HN 0.739 nan 8.270 nan 0.000 0.449 311 N N 1.967 120.774 118.700 0.179 0.000 2.793 311 N HA 0.187 4.928 4.740 0.002 0.000 0.251 311 N C -2.139 173.421 175.510 0.083 0.000 1.308 311 N CA -0.301 52.780 53.050 0.051 0.000 0.781 311 N CB 0.399 38.846 38.487 -0.066 0.000 1.439 311 N HN 0.750 nan 8.380 nan 0.000 0.562 312 H N -1.333 117.579 119.070 -0.262 0.000 3.112 312 H HA 0.529 5.086 4.556 0.002 0.000 0.347 312 H C 0.260 175.396 175.328 -0.319 0.000 1.188 312 H CA -1.048 54.872 56.048 -0.213 0.000 1.240 312 H CB 0.994 30.651 29.762 -0.176 0.000 1.920 312 H HN 0.163 nan 8.280 nan 0.000 0.535 313 G N 0.897 109.640 108.800 -0.095 0.000 2.784 313 G HA2 0.217 4.178 3.960 0.002 0.000 0.208 313 G HA3 0.217 4.178 3.960 0.002 0.000 0.208 313 G C -0.545 174.060 174.900 -0.492 0.000 1.120 313 G CA -0.001 44.917 45.100 -0.304 0.000 0.774 313 G HN 0.325 nan 8.290 nan 0.000 0.528 314 F N 0.128 120.052 119.950 -0.042 0.000 2.575 314 F HA 0.805 5.333 4.527 0.002 0.000 0.330 314 F C 0.406 176.167 175.800 -0.065 0.000 1.056 314 F CA -0.995 56.968 58.000 -0.062 0.000 0.964 314 F CB 2.172 41.128 39.000 -0.074 0.000 1.258 314 F HN 0.104 nan 8.300 nan 0.000 0.484 315 A N 0.263 123.143 122.820 0.101 0.000 2.530 315 A HA 0.856 5.177 4.320 0.002 0.000 0.288 315 A C -1.806 175.768 177.584 -0.016 0.000 1.172 315 A CA -0.774 51.257 52.037 -0.010 0.000 0.733 315 A CB 1.449 20.416 19.000 -0.056 0.000 1.320 315 A HN 0.468 nan 8.150 nan 0.000 0.419 316 V N 1.876 121.768 119.914 -0.037 0.000 2.347 316 V HA 0.266 4.387 4.120 0.002 0.000 0.280 316 V C -0.595 175.477 176.094 -0.037 0.000 1.021 316 V CA -0.396 61.869 62.300 -0.058 0.000 0.847 316 V CB 1.272 33.032 31.823 -0.104 0.000 0.990 316 V HN 0.897 nan 8.190 nan 0.000 0.444 317 D N 3.541 123.918 120.400 -0.039 0.000 2.363 317 D HA -0.012 4.629 4.640 0.002 0.000 0.263 317 D C 1.181 177.467 176.300 -0.023 0.000 1.258 317 D CA 0.419 54.403 54.000 -0.026 0.000 0.907 317 D CB 1.035 41.821 40.800 -0.024 0.000 1.107 317 D HN 0.730 nan 8.370 nan 0.000 0.495 318 E N 3.620 123.815 120.200 -0.009 0.000 2.049 318 E HA -0.286 4.065 4.350 0.002 0.000 0.198 318 E C 1.794 178.390 176.600 -0.007 0.000 1.007 318 E CA 1.519 57.918 56.400 -0.002 0.000 0.809 318 E CB -0.078 29.628 29.700 0.010 0.000 0.749 318 E HN 0.606 nan 8.360 nan 0.000 0.450 319 A N 0.089 122.905 122.820 -0.007 0.000 2.042 319 A HA -0.210 4.111 4.320 0.002 0.000 0.222 319 A C 2.159 179.735 177.584 -0.014 0.000 1.167 319 A CA 2.173 54.205 52.037 -0.008 0.000 0.649 319 A CB -0.929 18.066 19.000 -0.007 0.000 0.809 319 A HN 0.467 nan 8.150 nan 0.000 0.457 320 T N -3.001 111.540 114.554 -0.021 0.000 3.275 320 T HA 0.547 4.898 4.350 0.002 0.000 0.265 320 T C -0.218 174.462 174.700 -0.033 0.000 0.978 320 T CA -0.551 61.532 62.100 -0.028 0.000 0.923 320 T CB -0.442 68.405 68.868 -0.035 0.000 1.126 320 T HN -0.029 nan 8.240 nan 0.000 0.538 321 L N 3.597 124.805 121.223 -0.025 0.000 2.290 321 L HA 0.526 4.867 4.340 0.002 0.000 0.284 321 L C -1.979 174.878 176.870 -0.023 0.000 1.078 321 L CA -2.079 52.745 54.840 -0.026 0.000 0.815 321 L CB 0.730 42.781 42.059 -0.014 0.000 1.162 321 L HN 0.191 nan 8.230 nan 0.000 0.435 322 P HA 0.134 nan 4.420 nan 0.000 0.272 322 P C -0.045 177.247 177.300 -0.013 0.000 1.240 322 P CA -0.349 62.737 63.100 -0.023 0.000 0.791 322 P CB 0.627 32.310 31.700 -0.028 0.000 0.978 323 A N 1.840 124.653 122.820 -0.012 0.000 2.119 323 A HA -0.151 4.170 4.320 0.002 0.000 0.217 323 A C 1.518 179.099 177.584 -0.005 0.000 1.153 323 A CA 1.383 53.415 52.037 -0.008 0.000 0.692 323 A CB -1.407 17.587 19.000 -0.009 0.000 0.799 323 A HN 0.805 nan 8.150 nan 0.000 0.458 324 N N -1.045 117.652 118.700 -0.004 0.000 2.461 324 N HA 0.170 4.911 4.740 0.002 0.000 0.188 324 N C -0.127 175.392 175.510 0.016 0.000 1.134 324 N CA -0.087 52.965 53.050 0.002 0.000 0.878 324 N CB 0.032 38.520 38.487 0.002 0.000 0.972 324 N HN 0.330 nan 8.380 nan 0.000 0.456 325 L N 2.330 123.561 121.223 0.014 0.000 2.316 325 L HA 0.388 4.729 4.340 0.002 0.000 0.280 325 L C -0.292 176.600 176.870 0.036 0.000 1.006 325 L CA -0.972 53.886 54.840 0.030 0.000 0.836 325 L CB 1.251 43.313 42.059 0.005 0.000 1.221 325 L HN 0.312 nan 8.230 nan 0.000 0.418 326 R N 2.723 123.262 120.500 0.065 0.000 2.474 326 R HA 0.602 4.943 4.340 0.002 0.000 0.295 326 R C -0.979 175.376 176.300 0.091 0.000 0.980 326 R CA -0.789 55.347 56.100 0.060 0.000 0.934 326 R CB 1.459 31.780 30.300 0.035 0.000 1.101 326 R HN 0.225 nan 8.270 nan 0.000 0.469 327 V N 3.198 123.150 119.914 0.063 0.000 2.446 327 V HA 0.031 4.152 4.120 0.002 0.000 0.276 327 V C 1.340 177.470 176.094 0.060 0.000 1.030 327 V CA 0.190 62.533 62.300 0.072 0.000 1.033 327 V CB 0.500 32.349 31.823 0.044 0.000 0.993 327 V HN 1.107 nan 8.190 nan 0.000 0.477 328 T N 1.006 115.624 114.554 0.106 0.000 3.039 328 T HA 0.177 4.528 4.350 0.002 0.000 0.250 328 T C 0.469 174.966 174.700 -0.337 0.000 1.052 328 T CA 0.373 62.457 62.100 -0.027 0.000 1.125 328 T CB 0.074 69.012 68.868 0.117 0.000 0.908 328 T HN 0.684 nan 8.240 nan 0.000 0.473 329 H N -0.298 118.845 119.070 0.123 0.000 3.012 329 H HA 0.784 5.341 4.556 0.002 0.000 0.367 329 H C -1.181 174.176 175.328 0.049 0.000 1.211 329 H CA -0.891 55.226 56.048 0.117 0.000 1.139 329 H CB 1.851 31.753 29.762 0.234 0.000 1.838 329 H HN 0.066 nan 8.280 nan 0.000 0.550 330 K N 0.397 120.901 120.400 0.174 0.000 2.502 330 K HA 0.437 4.758 4.320 0.002 0.000 0.257 330 K C -0.776 175.883 176.600 0.098 0.000 0.938 330 K CA -0.938 55.409 56.287 0.099 0.000 0.819 330 K CB 2.760 35.308 32.500 0.080 0.000 1.333 330 K HN 0.540 nan 8.250 nan 0.000 0.434 331 S N 2.032 117.790 115.700 0.097 0.000 2.533 331 S HA 0.071 4.542 4.470 0.002 0.000 0.282 331 S C 0.792 175.485 174.600 0.154 0.000 1.304 331 S CA -0.425 57.871 58.200 0.160 0.000 1.063 331 S CB 0.325 63.715 63.200 0.318 0.000 0.881 331 S HN 0.512 nan 8.310 nan 0.000 0.493 332 L N 5.208 126.484 121.223 0.089 0.000 2.492 332 L HA 0.265 4.606 4.340 0.002 0.000 0.223 332 L C 1.447 178.420 176.870 0.171 0.000 1.132 332 L CA 0.967 55.854 54.840 0.079 0.000 0.850 332 L CB -1.003 41.071 42.059 0.026 0.000 0.966 332 L HN 0.715 nan 8.230 nan 0.000 0.454 333 F N 0.472 120.391 119.950 -0.052 0.000 2.149 333 F HA -0.056 4.472 4.527 0.001 0.000 0.294 333 F C 1.795 177.589 175.800 -0.011 0.000 1.095 333 F CA 1.268 59.188 58.000 -0.134 0.000 1.276 333 F CB -0.322 38.406 39.000 -0.452 0.000 1.023 333 F HN 0.349 nan 8.300 nan 0.000 0.480 334 D N -2.869 117.703 120.400 0.287 0.000 2.562 334 D HA 0.193 4.834 4.640 0.002 0.000 0.246 334 D C 1.394 177.792 176.300 0.163 0.000 1.347 334 D CA 0.625 54.747 54.000 0.202 0.000 0.800 334 D CB -0.243 40.681 40.800 0.207 0.000 1.111 334 D HN 0.267 nan 8.370 nan 0.000 0.508 335 G N 0.937 109.833 108.800 0.160 0.000 2.168 335 G HA2 -0.301 3.660 3.960 0.002 0.000 0.257 335 G HA3 -0.301 3.660 3.960 0.002 0.000 0.257 335 G C 0.541 175.503 174.900 0.104 0.000 0.997 335 G CA 0.846 46.014 45.100 0.114 0.000 0.708 335 G HN 0.805 nan 8.290 nan 0.000 0.520 336 T N -1.633 113.005 114.554 0.140 0.000 2.860 336 T HA 0.577 4.928 4.350 0.002 0.000 0.299 336 T C 0.624 175.357 174.700 0.055 0.000 1.045 336 T CA -0.644 61.514 62.100 0.097 0.000 1.071 336 T CB 2.095 71.029 68.868 0.110 0.000 0.985 336 T HN 0.751 nan 8.240 nan 0.000 0.537 337 L N 2.212 123.447 121.223 0.021 0.000 2.499 337 L HA 0.154 4.495 4.340 0.002 0.000 0.273 337 L C 1.204 178.028 176.870 -0.076 0.000 1.195 337 L CA 0.646 55.493 54.840 0.012 0.000 0.882 337 L CB 0.222 42.304 42.059 0.037 0.000 1.133 337 L HN 0.708 nan 8.230 nan 0.000 0.483 338 Q N 3.200 122.943 119.800 -0.095 0.000 2.422 338 Q HA 0.386 4.727 4.340 0.002 0.000 0.255 338 Q C 0.292 176.003 176.000 -0.481 0.000 0.864 338 Q CA 0.685 56.267 55.803 -0.368 0.000 0.968 338 Q CB 1.294 29.829 28.738 -0.340 0.000 1.130 338 Q HN 0.805 nan 8.270 nan 0.000 0.556 339 G N 1.147 109.965 108.800 0.028 0.000 2.718 339 G HA2 0.620 4.581 3.960 0.002 0.000 0.295 339 G HA3 0.620 4.581 3.960 0.002 0.000 0.295 339 G C -1.085 174.040 174.900 0.376 0.000 1.421 339 G CA -0.554 44.709 45.100 0.272 0.000 0.902 339 G HN 0.088 nan 8.290 nan 0.000 0.501 340 I N -1.535 119.271 120.570 0.394 0.000 2.969 340 I HA 0.740 4.911 4.170 0.002 0.000 0.307 340 I C -1.717 174.587 176.117 0.310 0.000 1.149 340 I CA -1.180 60.285 61.300 0.274 0.000 1.008 340 I CB 2.917 41.008 38.000 0.151 0.000 1.232 340 I HN 0.505 nan 8.210 nan 0.000 0.435 341 H N 3.405 122.583 119.070 0.179 0.000 2.782 341 H HA 0.483 5.040 4.556 0.002 0.000 0.347 341 H C -1.031 174.362 175.328 0.108 0.000 1.038 341 H CA -0.759 55.400 56.048 0.184 0.000 1.255 341 H CB 2.024 31.866 29.762 0.133 0.000 1.623 341 H HN 0.516 nan 8.280 nan 0.000 0.525 342 R N 2.215 122.993 120.500 0.463 0.000 2.421 342 R HA 0.026 4.367 4.340 0.002 0.000 0.305 342 R C 1.161 177.495 176.300 0.057 0.000 1.039 342 R CA 0.502 56.726 56.100 0.207 0.000 1.003 342 R CB 0.284 30.695 30.300 0.185 0.000 0.959 342 R HN 0.846 nan 8.270 nan 0.000 0.427 343 T N -1.337 113.213 114.554 -0.006 0.000 2.915 343 T HA -0.145 4.206 4.350 0.002 0.000 0.269 343 T C 0.914 175.580 174.700 -0.058 0.000 1.071 343 T CA 1.380 63.437 62.100 -0.072 0.000 1.132 343 T CB 0.050 68.896 68.868 -0.036 0.000 0.878 343 T HN 0.556 nan 8.240 nan 0.000 0.479 344 D N 0.218 120.610 120.400 -0.012 0.000 2.338 344 D HA 0.152 4.793 4.640 0.002 0.000 0.208 344 D C 0.874 177.191 176.300 0.027 0.000 0.997 344 D CA 0.340 54.343 54.000 0.004 0.000 0.880 344 D CB 0.104 40.911 40.800 0.012 0.000 0.980 344 D HN 0.296 nan 8.370 nan 0.000 0.509 345 K N 0.031 120.465 120.400 0.056 0.000 2.352 345 K HA 0.388 4.709 4.320 0.002 0.000 0.240 345 K C -2.576 174.124 176.600 0.167 0.000 1.017 345 K CA -1.972 54.372 56.287 0.095 0.000 0.851 345 K CB 2.055 34.610 32.500 0.092 0.000 1.261 345 K HN -0.191 nan 8.250 nan 0.000 0.451 346 P HA 0.185 nan 4.420 nan 0.000 0.214 346 P C -1.278 176.166 177.300 0.239 0.000 1.807 346 P CA -0.064 63.166 63.100 0.216 0.000 0.921 346 P CB -0.034 31.738 31.700 0.121 0.000 1.835 347 A N 1.704 124.713 122.820 0.316 0.000 2.371 347 A HA 0.818 5.139 4.320 0.002 0.000 0.311 347 A C -0.974 176.799 177.584 0.315 0.000 1.068 347 A CA -0.559 51.631 52.037 0.255 0.000 0.744 347 A CB 1.310 20.402 19.000 0.154 0.000 1.239 347 A HN 0.236 nan 8.150 nan 0.000 0.435 348 F N 0.436 120.347 119.950 -0.064 0.000 2.678 348 F HA 0.837 5.365 4.527 0.002 0.000 0.308 348 F C -0.579 175.288 175.800 0.111 0.000 1.118 348 F CA -0.581 57.372 58.000 -0.077 0.000 0.959 348 F CB 1.175 39.951 39.000 -0.372 0.000 1.305 348 F HN 0.999 nan 8.300 nan 0.000 0.443 349 S N 1.945 117.646 115.700 0.001 0.000 2.570 349 S HA 0.828 5.299 4.470 0.002 0.000 0.270 349 S C -2.170 172.562 174.600 0.219 0.000 1.149 349 S CA -0.653 57.515 58.200 -0.053 0.000 0.837 349 S CB 2.122 65.312 63.200 -0.016 0.000 1.124 349 S HN 1.108 nan 8.310 nan 0.000 0.465 350 F N 1.465 121.247 119.950 -0.280 0.000 2.547 350 F HA 0.569 5.097 4.527 0.001 0.000 0.316 350 F C 0.997 176.316 175.800 -0.802 0.000 1.121 350 F CA -0.849 56.843 58.000 -0.513 0.000 0.911 350 F CB 2.537 41.330 39.000 -0.344 0.000 1.179 350 F HN 0.821 nan 8.300 nan 0.000 0.443 351 Q N 3.397 122.289 119.800 -1.514 0.000 2.167 351 Q HA 0.174 4.515 4.340 0.002 0.000 0.202 351 Q C 0.986 176.442 176.000 -0.907 0.000 0.970 351 Q CA 1.456 56.527 55.803 -1.220 0.000 0.855 351 Q CB -0.273 27.759 28.738 -1.177 0.000 0.911 351 Q HN 0.853 nan 8.270 nan 0.000 0.438 352 G N -1.087 107.087 108.800 -1.043 0.000 2.508 352 G HA2 0.155 4.116 3.960 0.002 0.000 0.278 352 G HA3 0.155 4.116 3.960 0.002 0.000 0.278 352 G C -0.910 173.882 174.900 -0.179 0.000 1.389 352 G CA -0.527 44.322 45.100 -0.418 0.000 1.050 352 G HN 0.417 nan 8.290 nan 0.000 0.522 353 H N 0.532 119.702 119.070 0.168 0.000 2.697 353 H HA 0.206 4.763 4.556 0.002 0.000 0.270 353 H C -1.627 173.824 175.328 0.205 0.000 1.188 353 H CA -1.325 54.825 56.048 0.170 0.000 1.322 353 H CB 2.070 31.906 29.762 0.123 0.000 1.405 353 H HN 0.205 nan 8.280 nan 0.000 0.502 354 P HA -0.153 nan 4.420 nan 0.000 0.220 354 P C 1.468 178.992 177.300 0.373 0.000 1.148 354 P CA 0.980 64.195 63.100 0.192 0.000 0.803 354 P CB 0.414 32.093 31.700 -0.035 0.000 0.782 355 E N -0.054 120.409 120.200 0.439 0.000 2.489 355 E HA 0.050 4.401 4.350 0.002 0.000 0.193 355 E C 1.050 177.758 176.600 0.180 0.000 1.057 355 E CA 0.656 57.261 56.400 0.342 0.000 0.866 355 E CB -0.673 29.251 29.700 0.373 0.000 0.916 355 E HN 0.007 nan 8.360 nan 0.000 0.500 356 A N 1.403 124.355 122.820 0.220 0.000 5.328 356 A HA -0.385 3.936 4.320 0.002 0.000 0.346 356 A C 0.958 178.605 177.584 0.105 0.000 1.675 356 A CA 2.605 54.746 52.037 0.174 0.000 0.717 356 A CB -1.940 17.175 19.000 0.192 0.000 1.467 356 A HN 1.016 nan 8.150 nan 0.000 0.409 357 S N -0.576 115.174 115.700 0.082 0.000 3.430 357 S HA -0.043 4.428 4.470 0.002 0.000 0.442 357 S C -1.828 172.779 174.600 0.013 0.000 0.845 357 S CA 0.910 59.130 58.200 0.032 0.000 1.357 357 S CB -0.905 62.306 63.200 0.018 0.000 0.925 357 S HN 1.052 nan 8.310 nan 0.000 0.642 358 P HA 0.823 nan 4.420 nan 0.000 0.286 358 P C 0.529 177.875 177.300 0.078 0.000 1.292 358 P CA 0.593 63.711 63.100 0.029 0.000 0.842 358 P CB 1.252 32.952 31.700 -0.001 0.000 1.207 359 G N -0.542 108.318 108.800 0.099 0.000 2.423 359 G HA2 0.053 4.014 3.960 0.002 0.000 0.684 359 G HA3 0.053 4.014 3.960 0.002 0.000 0.684 359 G C -3.193 171.822 174.900 0.192 0.000 1.309 359 G CA -0.920 44.255 45.100 0.124 0.000 0.950 359 G HN 0.536 nan 8.290 nan 0.000 0.587 360 P HA 0.176 nan 4.420 nan 0.000 0.265 360 P C 0.258 177.750 177.300 0.320 0.000 1.187 360 P CA 0.233 63.428 63.100 0.159 0.000 0.766 360 P CB 0.071 31.835 31.700 0.107 0.000 0.820 361 H N 0.052 119.169 119.070 0.078 0.000 2.539 361 H HA -0.002 4.555 4.556 0.002 0.000 0.267 361 H C 0.620 175.995 175.328 0.078 0.000 0.982 361 H CA -0.169 55.931 56.048 0.086 0.000 1.146 361 H CB 0.132 29.941 29.762 0.078 0.000 1.382 361 H HN 0.421 nan 8.280 nan 0.000 0.577 362 D N 1.591 122.104 120.400 0.189 0.000 2.190 362 D HA -0.153 4.488 4.640 0.002 0.000 0.200 362 D C 1.946 178.293 176.300 0.078 0.000 0.992 362 D CA 1.170 55.240 54.000 0.116 0.000 0.854 362 D CB -0.012 40.845 40.800 0.094 0.000 0.936 362 D HN 0.423 nan 8.370 nan 0.000 0.462 363 A N -0.169 122.696 122.820 0.074 0.000 2.307 363 A HA 0.467 4.788 4.320 0.002 0.000 0.218 363 A C 2.034 179.614 177.584 -0.007 0.000 1.228 363 A CA 0.753 52.762 52.037 -0.047 0.000 0.857 363 A CB -0.160 18.764 19.000 -0.127 0.000 0.897 363 A HN 0.150 nan 8.150 nan 0.000 0.495 364 A N 1.714 124.602 122.820 0.113 0.000 1.940 364 A HA -0.051 4.270 4.320 0.002 0.000 0.219 364 A C 0.126 177.846 177.584 0.226 0.000 1.176 364 A CA 1.749 53.919 52.037 0.222 0.000 0.631 364 A CB -1.357 17.730 19.000 0.146 0.000 0.814 364 A HN 0.458 nan 8.150 nan 0.000 0.446 365 P HA -0.140 nan 4.420 nan 0.000 0.220 365 P C 1.225 178.558 177.300 0.055 0.000 1.144 365 P CA 0.696 63.843 63.100 0.077 0.000 0.800 365 P CB -0.180 31.540 31.700 0.033 0.000 0.772 366 L N -2.272 118.936 121.223 -0.025 0.000 2.187 366 L HA -0.133 4.208 4.340 0.002 0.000 0.213 366 L C 2.258 179.036 176.870 -0.153 0.000 1.100 366 L CA 1.602 56.383 54.840 -0.099 0.000 0.765 366 L CB -1.117 40.777 42.059 -0.275 0.000 0.904 366 L HN -0.128 nan 8.230 nan 0.000 0.437 367 F N -0.436 119.490 119.950 -0.039 0.000 2.325 367 F HA -0.140 4.388 4.527 0.002 0.000 0.299 367 F C 2.193 177.979 175.800 -0.022 0.000 1.090 367 F CA 0.962 58.945 58.000 -0.028 0.000 1.392 367 F CB -0.345 38.677 39.000 0.037 0.000 1.053 367 F HN 0.157 nan 8.300 nan 0.000 0.521 368 D N -1.545 118.957 120.400 0.170 0.000 2.269 368 D HA -0.181 4.460 4.640 0.002 0.000 0.208 368 D C 1.850 178.165 176.300 0.025 0.000 0.963 368 D CA 1.136 55.184 54.000 0.082 0.000 0.864 368 D CB -0.436 40.406 40.800 0.070 0.000 0.936 368 D HN 0.353 nan 8.370 nan 0.000 0.505 369 H N 0.054 119.057 119.070 -0.112 0.000 2.403 369 H HA -0.067 4.490 4.556 0.002 0.000 0.298 369 H C 1.744 176.935 175.328 -0.229 0.000 1.059 369 H CA 0.797 56.685 56.048 -0.267 0.000 1.363 369 H CB -0.301 29.130 29.762 -0.552 0.000 1.410 369 H HN -0.041 nan 8.280 nan 0.000 0.528 370 F N 1.233 120.915 119.950 -0.447 0.000 2.051 370 F HA -0.175 4.353 4.527 0.002 0.000 0.296 370 F C 2.071 177.695 175.800 -0.293 0.000 1.122 370 F CA 1.104 58.932 58.000 -0.287 0.000 1.201 370 F CB -0.968 37.907 39.000 -0.208 0.000 0.978 370 F HN 0.161 nan 8.300 nan 0.000 0.472 371 I N 0.944 121.332 120.570 -0.304 0.000 2.185 371 I HA -0.320 3.851 4.170 0.002 0.000 0.246 371 I C 2.372 178.268 176.117 -0.368 0.000 1.088 371 I CA 1.481 62.505 61.300 -0.461 0.000 1.347 371 I CB -1.449 36.394 38.000 -0.260 0.000 1.041 371 I HN 0.329 nan 8.210 nan 0.000 0.415 372 E N 0.572 120.624 120.200 -0.247 0.000 2.021 372 E HA -0.238 4.113 4.350 0.002 0.000 0.200 372 E C 2.379 178.865 176.600 -0.191 0.000 1.015 372 E CA 1.355 57.643 56.400 -0.185 0.000 0.824 372 E CB -0.243 29.364 29.700 -0.154 0.000 0.762 372 E HN 0.416 nan 8.360 nan 0.000 0.454 373 L N 0.861 121.937 121.223 -0.245 0.000 2.021 373 L HA -0.281 4.060 4.340 0.002 0.000 0.215 373 L C 2.563 179.380 176.870 -0.089 0.000 1.074 373 L CA 1.209 55.969 54.840 -0.132 0.000 0.760 373 L CB -0.719 41.291 42.059 -0.082 0.000 0.889 373 L HN 0.251 nan 8.230 nan 0.000 0.433 374 I N -0.185 120.258 120.570 -0.211 0.000 2.099 374 I HA -0.312 3.859 4.170 0.002 0.000 0.239 374 I C 2.460 178.452 176.117 -0.209 0.000 1.066 374 I CA 1.627 62.760 61.300 -0.279 0.000 1.324 374 I CB -0.542 37.074 38.000 -0.641 0.000 1.037 374 I HN 0.315 nan 8.210 nan 0.000 0.401 375 E N 0.245 120.262 120.200 -0.305 0.000 2.219 375 E HA -0.309 4.042 4.350 0.002 0.000 0.198 375 E C 2.155 178.742 176.600 -0.021 0.000 0.998 375 E CA 1.323 57.646 56.400 -0.129 0.000 0.818 375 E CB -0.112 29.545 29.700 -0.072 0.000 0.741 375 E HN 0.526 nan 8.360 nan 0.000 0.477 376 Q N -0.208 119.580 119.800 -0.019 0.000 2.212 376 Q HA -0.176 4.165 4.340 0.002 0.000 0.199 376 Q C 1.862 177.906 176.000 0.072 0.000 0.950 376 Q CA 0.845 56.662 55.803 0.023 0.000 0.863 376 Q CB -0.127 28.621 28.738 0.016 0.000 0.944 376 Q HN 0.424 nan 8.270 nan 0.000 0.465 377 Y N 0.717 120.997 120.300 -0.035 0.000 2.516 377 Y HA 0.062 4.613 4.550 0.002 0.000 0.291 377 Y C 1.851 177.750 175.900 -0.000 0.000 1.131 377 Y CA 0.872 58.966 58.100 -0.009 0.000 1.281 377 Y CB 0.196 38.653 38.460 -0.005 0.000 1.013 377 Y HN 0.003 nan 8.280 nan 0.000 0.554 378 R N 0.055 120.571 120.500 0.026 0.000 2.161 378 R HA -0.042 4.299 4.340 0.002 0.000 0.213 378 R C 2.229 178.507 176.300 -0.036 0.000 1.055 378 R CA 0.834 56.925 56.100 -0.015 0.000 0.996 378 R CB -0.030 30.317 30.300 0.077 0.000 0.901 378 R HN 0.204 nan 8.270 nan 0.000 0.456 379 K N 0.034 120.422 120.400 -0.019 0.000 2.217 379 K HA -0.030 4.291 4.320 0.002 0.000 0.202 379 K C -0.004 176.572 176.600 -0.040 0.000 1.051 379 K CA 1.008 57.286 56.287 -0.015 0.000 0.952 379 K CB 0.293 32.793 32.500 0.001 0.000 0.736 379 K HN 0.042 nan 8.250 nan 0.000 0.453 380 T N 0.000 114.509 114.554 -0.076 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 380 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658