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 1iwa_1_O DATA FIRST_RESID 6 DATA SEQUENCE TRIKNSRYES GVIPYAMGYW NPDYQVKDTD VLALFRVTPQ PGVDPIEAAA DATA SEQUENCE AVAGESSTAT WTVVWTDLLT AADLYRAKAY KVDQVPNNPE QYFAYIAYEL DATA SEQUENCE DLFEEGSIAN LTASIIGNVF GFKAVKALRL EDMRLPLAYL KTFQGPATGV DATA SEQUENCE ILERERLDKF GRPLLGCTTK PKLGLSGKNY GRVVYEALKG GLDFVKDDEN DATA SEQUENCE INSQPFMRWR ERYLFTMEAV NKASAATGEV KGHYLNVTAA TMEEMYARAN DATA SEQUENCE FAKELGSVII MIDXLVIGYT AIQTMAKWAR DNDMILHLHR AGNSTYSRQK DATA SEQUENCE NHGMNFRVIC KWMRMAGVDH IHAGTVVGKL EGDPIITRGF YKTLLLPKLE DATA SEQUENCE RNLQEGLFFD MEWASLRKVM PVASGGIHAG QMHQLIHYLG EDVVLQFGGG DATA SEQUENCE TIGHPDGIQA GATANRVALE AMILARNENR DYLTEGPEIL REAAKTCGAL DATA SEQUENCE RTALDLWKDI TFNYTSTDTS DFV 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.665 174.700 -0.058 0.000 1.109 6 T CA 0.000 62.073 62.100 -0.044 0.000 1.349 6 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 7 R N 1.481 121.932 120.500 -0.082 0.000 2.652 7 R HA 0.536 4.877 4.340 0.002 0.000 0.372 7 R C 0.576 176.796 176.300 -0.134 0.000 1.104 7 R CA -0.825 55.212 56.100 -0.105 0.000 1.072 7 R CB -0.772 29.452 30.300 -0.127 0.000 1.367 7 R HN 0.793 nan 8.270 nan 0.000 0.577 8 I N 0.143 120.650 120.570 -0.105 0.000 3.584 8 I HA -0.113 4.058 4.170 0.002 0.000 0.260 8 I C 0.713 176.775 176.117 -0.093 0.000 1.324 8 I CA 0.266 61.504 61.300 -0.103 0.000 1.251 8 I CB 0.248 38.212 38.000 -0.059 0.000 1.388 8 I HN -0.031 nan 8.210 nan 0.000 0.665 9 K N 1.982 122.343 120.400 -0.065 0.000 2.211 9 K HA 0.374 4.695 4.320 0.002 0.000 0.237 9 K C -0.637 175.964 176.600 0.001 0.000 1.002 9 K CA -0.614 55.658 56.287 -0.026 0.000 0.885 9 K CB 0.937 33.447 32.500 0.017 0.000 1.136 9 K HN 0.588 nan 8.250 nan 0.000 0.448 10 N N 1.342 120.053 118.700 0.018 0.000 2.793 10 N HA 0.185 4.927 4.740 0.002 0.000 0.251 10 N C -1.582 173.947 175.510 0.032 0.000 1.308 10 N CA 0.306 53.366 53.050 0.017 0.000 0.781 10 N CB 0.445 38.935 38.487 0.004 0.000 1.439 10 N HN 0.729 nan 8.380 nan 0.000 0.562 11 S N 2.956 118.678 115.700 0.038 0.000 5.604 11 S HA 0.101 4.572 4.470 0.002 0.000 0.192 11 S C 0.492 175.093 174.600 0.002 0.000 1.289 11 S CA -0.221 58.003 58.200 0.041 0.000 1.049 11 S CB 0.838 64.097 63.200 0.097 0.000 1.752 11 S HN 0.378 nan 8.310 nan 0.000 0.478 12 R N 0.812 121.302 120.500 -0.016 0.000 2.254 12 R HA 0.449 4.790 4.340 0.002 0.000 0.193 12 R C 0.430 176.491 176.300 -0.398 0.000 0.929 12 R CA 0.690 56.648 56.100 -0.236 0.000 1.038 12 R CB -0.560 29.521 30.300 -0.365 0.000 1.009 12 R HN 0.676 nan 8.270 nan 0.000 0.512 13 Y N 1.582 121.902 120.300 0.032 0.000 2.571 13 Y HA 0.271 4.823 4.550 0.002 0.000 0.275 13 Y C -0.414 175.529 175.900 0.071 0.000 1.179 13 Y CA -0.680 57.459 58.100 0.064 0.000 1.242 13 Y CB -0.024 38.505 38.460 0.114 0.000 1.126 13 Y HN 0.170 nan 8.280 nan 0.000 0.524 14 E N -0.120 120.145 120.200 0.109 0.000 2.289 14 E HA 0.293 4.644 4.350 0.002 0.000 0.278 14 E C -0.187 176.438 176.600 0.041 0.000 1.032 14 E CA -0.553 55.890 56.400 0.072 0.000 0.854 14 E CB 0.893 30.612 29.700 0.032 0.000 1.046 14 E HN 0.008 nan 8.360 nan 0.000 0.409 15 S N 2.113 117.843 115.700 0.051 0.000 2.711 15 S HA 0.289 4.760 4.470 0.002 0.000 0.320 15 S C 0.421 175.007 174.600 -0.024 0.000 1.240 15 S CA 0.587 58.797 58.200 0.017 0.000 1.034 15 S CB 0.035 63.248 63.200 0.023 0.000 0.741 15 S HN 0.964 nan 8.310 nan 0.000 0.496 16 G N 0.836 109.595 108.800 -0.069 0.000 2.321 16 G HA2 0.243 4.204 3.960 0.002 0.000 0.339 16 G HA3 0.243 4.204 3.960 0.002 0.000 0.339 16 G C -1.427 173.403 174.900 -0.117 0.000 1.518 16 G CA -0.968 44.088 45.100 -0.074 0.000 0.994 16 G HN 0.755 nan 8.290 nan 0.000 0.668 17 V N 1.625 121.489 119.914 -0.084 0.000 2.439 17 V HA 0.760 4.881 4.120 0.002 0.000 0.282 17 V C 0.817 176.866 176.094 -0.074 0.000 1.039 17 V CA -0.175 62.073 62.300 -0.087 0.000 0.913 17 V CB 0.948 32.779 31.823 0.014 0.000 0.983 17 V HN 1.011 nan 8.190 nan 0.000 0.460 18 I N 2.967 123.468 120.570 -0.116 0.000 2.969 18 I HA 0.729 4.900 4.170 0.002 0.000 0.307 18 I C -2.670 173.357 176.117 -0.149 0.000 1.149 18 I CA -2.566 58.674 61.300 -0.100 0.000 1.008 18 I CB 2.565 40.511 38.000 -0.090 0.000 1.232 18 I HN 0.394 nan 8.210 nan 0.000 0.435 19 P HA 0.034 nan 4.420 nan 0.000 0.268 19 P C -0.237 177.025 177.300 -0.064 0.000 1.208 19 P CA 0.269 63.323 63.100 -0.076 0.000 0.777 19 P CB 0.598 32.296 31.700 -0.003 0.000 0.875 20 Y N 1.503 121.846 120.300 0.071 0.000 2.181 20 Y HA -0.099 4.452 4.550 0.002 0.000 0.288 20 Y C 2.583 178.593 175.900 0.183 0.000 1.146 20 Y CA 1.795 59.965 58.100 0.116 0.000 1.164 20 Y CB -1.375 37.088 38.460 0.005 0.000 0.982 20 Y HN 0.413 nan 8.280 nan 0.000 0.515 21 A N 0.512 123.489 122.820 0.261 0.000 2.028 21 A HA -0.115 4.206 4.320 0.002 0.000 0.207 21 A C 1.492 179.209 177.584 0.222 0.000 1.396 21 A CA 0.606 52.788 52.037 0.241 0.000 1.257 21 A CB -1.710 17.332 19.000 0.071 0.000 0.752 21 A HN 0.605 nan 8.150 nan 0.000 0.549 22 M N -2.408 117.245 119.600 0.087 0.000 2.679 22 M HA -0.371 4.110 4.480 0.002 0.000 0.134 22 M C 1.295 177.495 176.300 -0.165 0.000 0.700 22 M CA 1.462 56.774 55.300 0.019 0.000 0.429 22 M CB -1.600 31.124 32.600 0.207 0.000 1.602 22 M HN 1.346 nan 8.290 nan 0.000 0.435 23 G N -1.966 106.766 108.800 -0.115 0.000 2.134 23 G HA2 -0.259 3.702 3.960 0.002 0.000 0.209 23 G HA3 -0.259 3.702 3.960 0.002 0.000 0.209 23 G C -0.009 174.691 174.900 -0.333 0.000 0.993 23 G CA 0.107 45.068 45.100 -0.232 0.000 0.669 23 G HN 0.559 nan 8.290 nan 0.000 0.519 24 Y N -0.990 119.360 120.300 0.082 0.000 2.457 24 Y HA 0.364 4.915 4.550 0.002 0.000 0.263 24 Y C 1.308 177.301 175.900 0.155 0.000 1.164 24 Y CA -0.307 57.834 58.100 0.067 0.000 1.274 24 Y CB 0.505 39.011 38.460 0.077 0.000 1.097 24 Y HN 0.480 nan 8.280 nan 0.000 0.523 25 W N 2.071 123.422 121.300 0.085 0.000 2.475 25 W HA 0.429 5.090 4.660 0.002 0.000 0.320 25 W C -1.344 175.206 176.519 0.051 0.000 1.022 25 W CA -0.779 56.605 57.345 0.066 0.000 1.240 25 W CB 1.332 30.830 29.460 0.063 0.000 1.328 25 W HN -0.141 nan 8.180 nan 0.000 0.439 26 N N 8.435 126.750 118.700 -0.642 0.000 2.621 26 N HA 0.184 4.925 4.740 0.002 0.000 0.271 26 N C -1.943 173.184 175.510 -0.638 0.000 1.181 26 N CA -1.600 51.096 53.050 -0.589 0.000 0.805 26 N CB 1.963 40.332 38.487 -0.196 0.000 1.351 26 N HN 0.181 nan 8.380 nan 0.000 0.539 27 P HA 0.075 nan 4.420 nan 0.000 0.237 27 P C -0.213 176.987 177.300 -0.167 0.000 1.178 27 P CA 0.742 63.539 63.100 -0.505 0.000 0.766 27 P CB 0.648 32.110 31.700 -0.396 0.000 0.876 28 D N -1.978 118.336 120.400 -0.143 0.000 2.379 28 D HA 0.005 4.646 4.640 0.002 0.000 0.208 28 D C 0.573 176.846 176.300 -0.044 0.000 1.065 28 D CA -0.329 53.629 54.000 -0.070 0.000 0.848 28 D CB -0.679 40.079 40.800 -0.070 0.000 0.949 28 D HN 0.139 nan 8.370 nan 0.000 0.509 29 Y N 2.515 122.734 120.300 -0.134 0.000 2.811 29 Y HA -0.061 4.490 4.550 0.002 0.000 0.334 29 Y C 0.251 176.055 175.900 -0.160 0.000 1.247 29 Y CA 0.316 58.333 58.100 -0.138 0.000 1.526 29 Y CB 0.391 38.769 38.460 -0.136 0.000 1.284 29 Y HN -0.193 nan 8.280 nan 0.000 0.586 30 Q N 5.713 124.943 119.800 -0.950 0.000 2.368 30 Q HA 0.294 4.636 4.340 0.002 0.000 0.256 30 Q C -0.695 174.724 176.000 -0.968 0.000 0.980 30 Q CA -0.651 54.725 55.803 -0.712 0.000 0.887 30 Q CB 1.399 29.873 28.738 -0.440 0.000 1.221 30 Q HN 0.562 nan 8.270 nan 0.000 0.458 31 V N 3.557 123.106 119.914 -0.608 0.000 2.599 31 V HA -0.027 4.094 4.120 0.002 0.000 0.300 31 V C 0.605 176.559 176.094 -0.234 0.000 1.034 31 V CA 0.360 62.436 62.300 -0.374 0.000 1.115 31 V CB 0.100 31.767 31.823 -0.260 0.000 0.934 31 V HN 0.523 nan 8.190 nan 0.000 0.485 32 K N 3.354 123.678 120.400 -0.126 0.000 2.123 32 K HA 0.334 4.655 4.320 0.002 0.000 0.259 32 K C 0.229 176.813 176.600 -0.028 0.000 0.960 32 K CA -0.801 55.444 56.287 -0.071 0.000 0.872 32 K CB 1.147 33.632 32.500 -0.025 0.000 1.079 32 K HN 0.470 nan 8.250 nan 0.000 0.440 33 D N 0.852 121.238 120.400 -0.024 0.000 2.309 33 D HA -0.121 4.520 4.640 0.002 0.000 0.212 33 D C 1.448 177.751 176.300 0.005 0.000 0.968 33 D CA 1.413 55.407 54.000 -0.011 0.000 0.882 33 D CB -0.026 40.769 40.800 -0.008 0.000 0.918 33 D HN 0.686 nan 8.370 nan 0.000 0.503 34 T N -2.502 112.065 114.554 0.021 0.000 3.081 34 T HA 0.022 4.373 4.350 0.002 0.000 0.250 34 T C 0.543 175.277 174.700 0.058 0.000 1.100 34 T CA -0.438 61.690 62.100 0.046 0.000 1.038 34 T CB 0.301 69.205 68.868 0.060 0.000 0.962 34 T HN -0.206 nan 8.240 nan 0.000 0.516 35 D N 1.651 122.084 120.400 0.054 0.000 2.362 35 D HA 0.349 4.990 4.640 0.002 0.000 0.242 35 D C -0.326 175.994 176.300 0.033 0.000 1.132 35 D CA -0.351 53.704 54.000 0.091 0.000 0.907 35 D CB 1.528 42.399 40.800 0.118 0.000 1.195 35 D HN 0.038 nan 8.370 nan 0.000 0.429 36 V N 2.758 122.716 119.914 0.075 0.000 2.394 36 V HA 0.303 4.425 4.120 0.002 0.000 0.282 36 V C 0.288 176.421 176.094 0.065 0.000 1.031 36 V CA -0.603 61.646 62.300 -0.085 0.000 0.881 36 V CB 0.963 32.585 31.823 -0.335 0.000 0.982 36 V HN 0.261 nan 8.190 nan 0.000 0.451 37 L N 4.250 125.398 121.223 -0.124 0.000 2.334 37 L HA 0.942 5.283 4.340 0.002 0.000 0.273 37 L C 0.070 176.848 176.870 -0.153 0.000 1.013 37 L CA -0.575 54.222 54.840 -0.072 0.000 0.816 37 L CB 1.892 43.734 42.059 -0.361 0.000 1.278 37 L HN 0.701 nan 8.230 nan 0.000 0.431 38 A N 2.786 125.714 122.820 0.180 0.000 2.449 38 A HA 0.782 5.103 4.320 0.002 0.000 0.302 38 A C -1.520 176.135 177.584 0.119 0.000 1.048 38 A CA -0.446 51.633 52.037 0.070 0.000 0.708 38 A CB 1.889 20.925 19.000 0.060 0.000 1.274 38 A HN 0.661 nan 8.150 nan 0.000 0.410 39 L N 2.046 123.176 121.223 -0.154 0.000 2.342 39 L HA 0.768 5.110 4.340 0.002 0.000 0.276 39 L C -1.817 174.769 176.870 -0.474 0.000 0.997 39 L CA -0.353 54.230 54.840 -0.428 0.000 0.838 39 L CB 0.617 42.166 42.059 -0.850 0.000 1.224 39 L HN 0.639 nan 8.230 nan 0.000 0.416 40 F N 3.504 123.368 119.950 -0.143 0.000 2.458 40 F HA 0.547 5.075 4.527 0.002 0.000 0.330 40 F C 0.339 176.146 175.800 0.012 0.000 1.082 40 F CA -0.554 57.412 58.000 -0.057 0.000 0.995 40 F CB 1.456 40.421 39.000 -0.059 0.000 1.170 40 F HN 0.366 nan 8.300 nan 0.000 0.478 41 R N 2.666 123.319 120.500 0.255 0.000 2.215 41 R HA 0.616 4.957 4.340 0.002 0.000 0.336 41 R C -1.839 174.533 176.300 0.119 0.000 0.996 41 R CA -0.332 55.879 56.100 0.184 0.000 0.847 41 R CB 0.699 31.113 30.300 0.189 0.000 1.127 41 R HN 0.558 nan 8.270 nan 0.000 0.465 42 V N 3.548 123.513 119.914 0.085 0.000 2.483 42 V HA 0.363 4.484 4.120 0.002 0.000 0.295 42 V C -0.030 176.121 176.094 0.094 0.000 1.035 42 V CA -0.625 61.716 62.300 0.069 0.000 0.896 42 V CB 1.938 33.784 31.823 0.039 0.000 0.986 42 V HN 0.743 nan 8.190 nan 0.000 0.447 43 T N 6.549 121.146 114.554 0.072 0.000 3.155 43 T HA 0.333 4.684 4.350 0.002 0.000 0.384 43 T C -2.566 172.174 174.700 0.067 0.000 1.351 43 T CA -0.981 61.161 62.100 0.071 0.000 1.198 43 T CB 1.155 70.052 68.868 0.048 0.000 1.106 43 T HN 0.525 nan 8.240 nan 0.000 0.564 44 P HA 0.117 nan 4.420 nan 0.000 0.272 44 P C -0.263 177.062 177.300 0.041 0.000 1.223 44 P CA -0.534 62.593 63.100 0.046 0.000 0.784 44 P CB 0.837 32.551 31.700 0.023 0.000 0.923 45 Q N 2.290 122.107 119.800 0.028 0.000 2.395 45 Q HA 0.129 4.470 4.340 0.002 0.000 0.271 45 Q C -1.743 174.266 176.000 0.016 0.000 1.026 45 Q CA -1.278 54.535 55.803 0.017 0.000 0.900 45 Q CB -0.414 28.329 28.738 0.008 0.000 1.266 45 Q HN 0.403 nan 8.270 nan 0.000 0.430 46 P HA -0.057 nan 4.420 nan 0.000 0.262 46 P C 0.407 177.710 177.300 0.005 0.000 1.199 46 P CA 0.891 63.997 63.100 0.011 0.000 0.763 46 P CB 0.285 31.988 31.700 0.005 0.000 0.790 47 G N 1.732 110.535 108.800 0.005 0.000 2.184 47 G HA2 -0.158 3.803 3.960 0.002 0.000 0.206 47 G HA3 -0.158 3.803 3.960 0.002 0.000 0.206 47 G C -0.227 174.669 174.900 -0.006 0.000 0.995 47 G CA -0.274 44.825 45.100 -0.001 0.000 0.651 47 G HN 0.526 nan 8.290 nan 0.000 0.511 48 V N 1.537 121.447 119.914 -0.006 0.000 2.435 48 V HA 0.520 4.642 4.120 0.002 0.000 0.290 48 V C 0.094 176.157 176.094 -0.052 0.000 1.030 48 V CA -0.733 61.558 62.300 -0.015 0.000 0.881 48 V CB 1.788 33.612 31.823 0.001 0.000 0.983 48 V HN 0.329 nan 8.190 nan 0.000 0.445 49 D N 7.905 128.258 120.400 -0.079 0.000 2.401 49 D HA 0.129 4.770 4.640 0.002 0.000 0.254 49 D C -0.974 175.187 176.300 -0.232 0.000 1.192 49 D CA -1.685 52.227 54.000 -0.146 0.000 0.885 49 D CB 1.628 42.339 40.800 -0.147 0.000 1.147 49 D HN 0.232 nan 8.370 nan 0.000 0.478 50 P HA -0.243 nan 4.420 nan 0.000 0.217 50 P C 1.890 178.919 177.300 -0.452 0.000 1.162 50 P CA 1.222 63.994 63.100 -0.546 0.000 0.901 50 P CB 0.253 31.264 31.700 -1.148 0.000 0.793 51 I N -0.199 120.064 120.570 -0.512 0.000 2.151 51 I HA -0.260 3.911 4.170 0.002 0.000 0.243 51 I C 2.732 178.571 176.117 -0.463 0.000 1.080 51 I CA 1.925 62.823 61.300 -0.670 0.000 1.339 51 I CB -0.630 36.797 38.000 -0.955 0.000 1.039 51 I HN 0.032 nan 8.210 nan 0.000 0.409 52 E N 1.305 121.321 120.200 -0.306 0.000 2.204 52 E HA -0.181 4.171 4.350 0.002 0.000 0.194 52 E C 1.966 178.503 176.600 -0.105 0.000 0.989 52 E CA 1.466 57.783 56.400 -0.138 0.000 0.824 52 E CB -0.056 29.607 29.700 -0.062 0.000 0.756 52 E HN 0.442 nan 8.360 nan 0.000 0.477 53 A N 1.009 123.736 122.820 -0.156 0.000 1.855 53 A HA 0.052 4.373 4.320 0.002 0.000 0.215 53 A C 2.508 179.961 177.584 -0.220 0.000 1.191 53 A CA 1.914 53.860 52.037 -0.152 0.000 0.613 53 A CB -1.265 17.655 19.000 -0.133 0.000 0.829 53 A HN 0.401 nan 8.150 nan 0.000 0.442 54 A N 0.113 122.811 122.820 -0.204 0.000 1.869 54 A HA -0.011 4.310 4.320 0.002 0.000 0.218 54 A C 2.554 180.050 177.584 -0.147 0.000 1.203 54 A CA 2.879 54.824 52.037 -0.154 0.000 0.638 54 A CB -1.315 17.638 19.000 -0.078 0.000 0.831 54 A HN 1.257 nan 8.150 nan 0.000 0.450 55 A N -0.516 122.254 122.820 -0.083 0.000 1.940 55 A HA 0.095 4.416 4.320 0.002 0.000 0.219 55 A C 2.503 179.915 177.584 -0.286 0.000 1.176 55 A CA 2.403 54.442 52.037 0.004 0.000 0.631 55 A CB -1.032 18.063 19.000 0.159 0.000 0.814 55 A HN 1.197 nan 8.150 nan 0.000 0.446 56 A N -0.565 121.972 122.820 -0.472 0.000 1.877 56 A HA -0.011 4.310 4.320 0.002 0.000 0.216 56 A C 2.219 179.178 177.584 -1.041 0.000 1.186 56 A CA 1.812 53.185 52.037 -1.107 0.000 0.620 56 A CB -1.006 17.533 19.000 -0.768 0.000 0.822 56 A HN 0.444 nan 8.150 nan 0.000 0.443 57 V N -0.002 119.481 119.914 -0.719 0.000 2.407 57 V HA -0.259 3.862 4.120 0.002 0.000 0.248 57 V C 3.029 178.803 176.094 -0.533 0.000 1.055 57 V CA 1.930 63.816 62.300 -0.689 0.000 1.049 57 V CB -1.345 30.035 31.823 -0.739 0.000 0.662 57 V HN 0.624 nan 8.190 nan 0.000 0.455 58 A N 0.590 123.161 122.820 -0.414 0.000 1.877 58 A HA -0.084 4.237 4.320 0.002 0.000 0.216 58 A C 2.419 179.761 177.584 -0.404 0.000 1.186 58 A CA 2.075 53.946 52.037 -0.276 0.000 0.620 58 A CB -1.252 17.693 19.000 -0.092 0.000 0.822 58 A HN 0.512 nan 8.150 nan 0.000 0.443 59 G N -0.756 107.560 108.800 -0.807 0.000 2.434 59 G HA2 -0.153 3.808 3.960 0.002 0.000 0.214 59 G HA3 -0.153 3.808 3.960 0.002 0.000 0.214 59 G C 1.334 175.844 174.900 -0.650 0.000 1.202 59 G CA 0.842 45.162 45.100 -1.301 0.000 0.788 59 G HN 0.418 nan 8.290 nan 0.000 0.539 60 E N 1.020 120.821 120.200 -0.665 0.000 2.267 60 E HA -0.107 4.244 4.350 0.002 0.000 0.197 60 E C 2.583 179.064 176.600 -0.198 0.000 0.998 60 E CA 1.249 57.404 56.400 -0.408 0.000 0.830 60 E CB -0.168 29.161 29.700 -0.618 0.000 0.751 60 E HN 0.570 nan 8.360 nan 0.000 0.491 61 S N -1.064 114.542 115.700 -0.157 0.000 2.582 61 S HA 0.158 4.629 4.470 0.002 0.000 0.234 61 S C 1.316 176.013 174.600 0.161 0.000 0.961 61 S CA 0.312 58.543 58.200 0.051 0.000 0.953 61 S CB 0.292 63.587 63.200 0.159 0.000 0.800 61 S HN 0.151 nan 8.310 nan 0.000 0.471 62 S N 1.538 117.271 115.700 0.055 0.000 3.600 62 S HA 0.232 4.703 4.470 0.002 0.000 0.179 62 S C 1.343 175.981 174.600 0.063 0.000 0.816 62 S CA 0.621 58.881 58.200 0.100 0.000 0.916 62 S CB -0.179 63.085 63.200 0.107 0.000 1.164 62 S HN 0.598 nan 8.310 nan 0.000 0.709 63 T N -1.018 113.598 114.554 0.103 0.000 3.046 63 T HA 0.631 4.982 4.350 0.002 0.000 0.270 63 T C 0.724 175.504 174.700 0.133 0.000 0.920 63 T CA 0.397 62.564 62.100 0.112 0.000 0.874 63 T CB -0.175 68.790 68.868 0.162 0.000 1.214 63 T HN 0.730 nan 8.240 nan 0.000 0.536 64 A N 1.344 124.231 122.820 0.111 0.000 2.364 64 A HA 0.671 4.992 4.320 0.002 0.000 0.258 64 A C 0.485 178.134 177.584 0.109 0.000 1.131 64 A CA 0.366 52.469 52.037 0.110 0.000 0.800 64 A CB -0.045 18.852 19.000 -0.173 0.000 1.086 64 A HN 0.683 nan 8.150 nan 0.000 0.508 65 T N -1.904 112.750 114.554 0.167 0.000 2.827 65 T HA 0.344 4.695 4.350 0.002 0.000 0.328 65 T C 0.361 175.170 174.700 0.182 0.000 1.598 65 T CA 0.099 62.314 62.100 0.192 0.000 1.043 65 T CB 0.172 69.087 68.868 0.077 0.000 1.447 65 T HN 1.258 nan 8.240 nan 0.000 0.491 66 W N 2.549 123.944 121.300 0.158 0.000 2.389 66 W HA 0.147 4.808 4.660 0.002 0.000 0.267 66 W C 0.157 176.666 176.519 -0.017 0.000 1.219 66 W CA 1.111 58.509 57.345 0.088 0.000 1.189 66 W CB -1.141 28.381 29.460 0.103 0.000 1.129 66 W HN 0.661 nan 8.180 nan 0.000 0.581 67 T N 0.912 115.039 114.554 -0.711 0.000 2.952 67 T HA 0.399 4.750 4.350 0.002 0.000 0.305 67 T C -0.403 174.062 174.700 -0.392 0.000 1.064 67 T CA -0.587 61.092 62.100 -0.703 0.000 1.008 67 T CB 1.743 69.837 68.868 -1.291 0.000 1.078 67 T HN -0.156 nan 8.240 nan 0.000 0.459 68 V N 4.516 124.284 119.914 -0.242 0.000 2.928 68 V HA 0.275 4.396 4.120 0.002 0.000 0.307 68 V C 0.479 176.533 176.094 -0.068 0.000 1.105 68 V CA 0.182 62.410 62.300 -0.120 0.000 1.223 68 V CB 0.570 32.332 31.823 -0.102 0.000 0.930 68 V HN 0.763 nan 8.190 nan 0.000 0.499 69 V N 2.752 122.680 119.914 0.023 0.000 2.569 69 V HA 0.385 4.506 4.120 0.002 0.000 0.301 69 V C 0.489 176.651 176.094 0.114 0.000 1.044 69 V CA -0.934 61.367 62.300 0.001 0.000 0.874 69 V CB 1.599 33.347 31.823 -0.125 0.000 1.002 69 V HN 1.017 nan 8.190 nan 0.000 0.424 70 W N 3.004 124.370 121.300 0.109 0.000 2.421 70 W HA -0.108 4.553 4.660 0.002 0.000 0.270 70 W C 1.351 177.843 176.519 -0.045 0.000 1.233 70 W CA 1.435 58.819 57.345 0.065 0.000 1.226 70 W CB -1.537 27.938 29.460 0.025 0.000 1.121 70 W HN 0.783 nan 8.180 nan 0.000 0.579 71 T N -1.235 112.839 114.554 -0.799 0.000 3.077 71 T HA -0.209 4.142 4.350 0.002 0.000 0.269 71 T C 0.927 175.457 174.700 -0.282 0.000 1.146 71 T CA 1.650 63.300 62.100 -0.751 0.000 1.091 71 T CB -0.560 67.833 68.868 -0.792 0.000 0.892 71 T HN -0.064 nan 8.240 nan 0.000 0.533 72 D N 0.936 121.246 120.400 -0.150 0.000 2.178 72 D HA 0.029 4.671 4.640 0.002 0.000 0.202 72 D C 1.673 177.889 176.300 -0.140 0.000 0.974 72 D CA 0.299 54.272 54.000 -0.044 0.000 0.841 72 D CB -0.343 40.562 40.800 0.175 0.000 0.953 72 D HN 0.232 nan 8.370 nan 0.000 0.478 73 L N 0.117 121.178 121.223 -0.270 0.000 2.353 73 L HA -0.049 4.292 4.340 0.002 0.000 0.220 73 L C 1.718 178.537 176.870 -0.084 0.000 1.133 73 L CA 1.074 55.760 54.840 -0.255 0.000 0.798 73 L CB -0.492 41.440 42.059 -0.212 0.000 0.922 73 L HN 0.161 nan 8.230 nan 0.000 0.445 74 L N -1.338 119.856 121.223 -0.048 0.000 2.612 74 L HA 0.086 4.427 4.340 0.002 0.000 0.230 74 L C 0.703 177.577 176.870 0.007 0.000 1.140 74 L CA 0.096 54.931 54.840 -0.010 0.000 0.896 74 L CB -0.648 41.400 42.059 -0.019 0.000 1.065 74 L HN 0.357 nan 8.230 nan 0.000 0.447 75 T N -4.659 109.906 114.554 0.018 0.000 2.865 75 T HA 0.596 4.947 4.350 0.002 0.000 0.294 75 T C -0.076 174.652 174.700 0.047 0.000 1.119 75 T CA -0.474 61.689 62.100 0.106 0.000 1.007 75 T CB 2.187 71.189 68.868 0.223 0.000 1.225 75 T HN -0.080 nan 8.240 nan 0.000 0.515 76 A N 0.822 123.641 122.820 -0.001 0.000 3.077 76 A HA 0.642 4.964 4.320 0.002 0.000 0.255 76 A C 1.853 179.235 177.584 -0.337 0.000 1.728 76 A CA 0.143 52.042 52.037 -0.230 0.000 1.383 76 A CB -1.560 17.213 19.000 -0.379 0.000 1.097 76 A HN 1.326 nan 8.150 nan 0.000 0.634 77 A N 1.074 123.846 122.820 -0.079 0.000 1.884 77 A HA -0.272 4.049 4.320 0.002 0.000 0.219 77 A C 1.635 179.173 177.584 -0.077 0.000 1.197 77 A CA 2.315 54.358 52.037 0.010 0.000 0.637 77 A CB -0.703 18.346 19.000 0.082 0.000 0.827 77 A HN 0.581 nan 8.150 nan 0.000 0.450 78 D N -0.733 119.610 120.400 -0.095 0.000 2.271 78 D HA -0.144 4.497 4.640 0.002 0.000 0.207 78 D C 1.625 177.835 176.300 -0.150 0.000 0.983 78 D CA 0.947 54.880 54.000 -0.110 0.000 0.878 78 D CB -0.078 40.675 40.800 -0.079 0.000 0.920 78 D HN 0.374 nan 8.370 nan 0.000 0.479 79 L N -0.690 120.382 121.223 -0.252 0.000 2.202 79 L HA -0.059 4.282 4.340 0.002 0.000 0.205 79 L C 1.052 177.805 176.870 -0.195 0.000 1.083 79 L CA 1.215 55.888 54.840 -0.279 0.000 0.790 79 L CB -0.415 41.378 42.059 -0.442 0.000 0.942 79 L HN 0.059 nan 8.230 nan 0.000 0.452 80 Y N 0.828 121.107 120.300 -0.034 0.000 2.583 80 Y HA 0.126 4.677 4.550 0.002 0.000 0.293 80 Y C 1.067 176.953 175.900 -0.024 0.000 1.157 80 Y CA -0.298 57.781 58.100 -0.034 0.000 1.315 80 Y CB -0.499 37.944 38.460 -0.029 0.000 1.021 80 Y HN 0.074 nan 8.280 nan 0.000 0.536 81 R N 0.912 121.449 120.500 0.061 0.000 2.389 81 R HA 0.483 4.824 4.340 0.002 0.000 0.295 81 R C 0.283 176.566 176.300 -0.029 0.000 1.075 81 R CA -0.196 55.923 56.100 0.031 0.000 1.005 81 R CB 0.641 30.756 30.300 -0.308 0.000 0.987 81 R HN 0.097 nan 8.270 nan 0.000 0.452 82 A N 3.840 126.685 122.820 0.042 0.000 2.351 82 A HA 0.288 4.609 4.320 0.002 0.000 0.257 82 A C -0.381 177.117 177.584 -0.143 0.000 1.087 82 A CA -0.459 51.437 52.037 -0.236 0.000 0.798 82 A CB 0.488 19.131 19.000 -0.594 0.000 1.033 82 A HN 0.634 nan 8.150 nan 0.000 0.488 83 K N 1.237 121.467 120.400 -0.284 0.000 2.507 83 K HA 0.613 4.934 4.320 0.002 0.000 0.252 83 K C -0.886 175.729 176.600 0.026 0.000 0.943 83 K CA -0.353 55.832 56.287 -0.171 0.000 0.808 83 K CB 1.686 33.928 32.500 -0.430 0.000 1.142 83 K HN 0.682 nan 8.250 nan 0.000 0.426 84 A N 3.383 126.298 122.820 0.158 0.000 2.396 84 A HA 0.320 4.641 4.320 0.002 0.000 0.279 84 A C 0.056 177.798 177.584 0.263 0.000 1.165 84 A CA -0.432 51.769 52.037 0.273 0.000 0.824 84 A CB -0.482 18.726 19.000 0.348 0.000 1.100 84 A HN 0.806 nan 8.150 nan 0.000 0.516 85 Y N 0.979 121.355 120.300 0.128 0.000 2.444 85 Y HA 0.525 5.076 4.550 0.002 0.000 0.249 85 Y C 0.354 176.280 175.900 0.043 0.000 1.134 85 Y CA -0.376 57.713 58.100 -0.017 0.000 1.261 85 Y CB 0.103 38.629 38.460 0.111 0.000 1.143 85 Y HN 0.479 nan 8.280 nan 0.000 0.523 86 K N 0.789 121.130 120.400 -0.099 0.000 2.543 86 K HA 0.654 4.976 4.320 0.002 0.000 0.255 86 K C -2.326 174.449 176.600 0.291 0.000 0.934 86 K CA -0.759 55.566 56.287 0.062 0.000 0.810 86 K CB 2.546 34.901 32.500 -0.242 0.000 1.315 86 K HN -0.084 nan 8.250 nan 0.000 0.433 87 V N 3.287 123.401 119.914 0.333 0.000 2.612 87 V HA 0.410 4.531 4.120 0.002 0.000 0.301 87 V C -1.454 174.793 176.094 0.254 0.000 1.059 87 V CA -0.869 61.590 62.300 0.266 0.000 0.886 87 V CB 1.934 33.817 31.823 0.100 0.000 1.007 87 V HN 0.808 nan 8.190 nan 0.000 0.426 88 D N 2.138 122.732 120.400 0.324 0.000 2.601 88 D HA 0.359 5.001 4.640 0.002 0.000 0.230 88 D C -0.549 175.965 176.300 0.356 0.000 1.106 88 D CA -0.491 53.706 54.000 0.328 0.000 0.873 88 D CB 2.305 43.316 40.800 0.352 0.000 1.515 88 D HN 0.553 nan 8.370 nan 0.000 0.468 89 Q N 0.691 120.668 119.800 0.295 0.000 2.340 89 Q HA 0.314 4.655 4.340 0.002 0.000 0.249 89 Q C -0.635 175.292 176.000 -0.123 0.000 0.957 89 Q CA -0.569 55.243 55.803 0.016 0.000 0.882 89 Q CB 1.066 29.756 28.738 -0.079 0.000 1.235 89 Q HN 0.235 nan 8.270 nan 0.000 0.439 90 V N 6.945 126.612 119.914 -0.412 0.000 2.572 90 V HA -0.014 4.107 4.120 0.002 0.000 0.291 90 V C -1.516 174.427 176.094 -0.252 0.000 1.039 90 V CA -0.907 61.120 62.300 -0.455 0.000 1.055 90 V CB 0.637 32.048 31.823 -0.686 0.000 0.969 90 V HN 0.898 nan 8.190 nan 0.000 0.482 91 P HA -0.253 nan 4.420 nan 0.000 0.216 91 P C 0.655 177.865 177.300 -0.149 0.000 1.062 91 P CA 2.166 65.160 63.100 -0.176 0.000 0.995 91 P CB 0.009 31.497 31.700 -0.353 0.000 0.762 92 N N -2.606 115.995 118.700 -0.165 0.000 2.275 92 N HA 0.072 4.813 4.740 0.002 0.000 0.236 92 N C -0.143 175.288 175.510 -0.132 0.000 1.154 92 N CA -0.154 52.822 53.050 -0.124 0.000 0.866 92 N CB -0.019 38.409 38.487 -0.098 0.000 1.093 92 N HN 0.040 nan 8.380 nan 0.000 0.515 93 N N 1.247 119.838 118.700 -0.182 0.000 2.664 93 N HA 0.159 4.900 4.740 0.002 0.000 0.257 93 N C -2.109 173.237 175.510 -0.273 0.000 1.108 93 N CA -1.904 51.031 53.050 -0.193 0.000 0.822 93 N CB 1.426 39.797 38.487 -0.193 0.000 1.199 93 N HN -0.016 nan 8.380 nan 0.000 0.529 94 P HA -0.114 nan 4.420 nan 0.000 0.221 94 P C 0.364 177.451 177.300 -0.356 0.000 1.145 94 P CA 1.147 64.086 63.100 -0.269 0.000 0.795 94 P CB 0.570 32.189 31.700 -0.136 0.000 0.775 95 E N -0.659 119.384 120.200 -0.262 0.000 2.435 95 E HA -0.015 4.336 4.350 0.002 0.000 0.195 95 E C 0.686 177.129 176.600 -0.262 0.000 1.029 95 E CA 0.325 56.613 56.400 -0.187 0.000 0.865 95 E CB 0.063 29.707 29.700 -0.094 0.000 0.833 95 E HN 0.536 nan 8.360 nan 0.000 0.510 96 Q N -0.276 119.241 119.800 -0.473 0.000 2.387 96 Q HA 0.512 4.854 4.340 0.002 0.000 0.273 96 Q C -1.322 174.222 176.000 -0.759 0.000 1.089 96 Q CA -0.698 54.843 55.803 -0.437 0.000 0.824 96 Q CB 1.841 30.385 28.738 -0.325 0.000 1.367 96 Q HN 0.004 nan 8.270 nan 0.000 0.443 97 Y N -0.195 119.961 120.300 -0.240 0.000 2.534 97 Y HA 0.463 5.014 4.550 0.002 0.000 0.345 97 Y C -1.064 174.716 175.900 -0.201 0.000 1.031 97 Y CA -1.001 56.970 58.100 -0.216 0.000 1.022 97 Y CB 1.216 39.628 38.460 -0.081 0.000 1.292 97 Y HN 0.486 nan 8.280 nan 0.000 0.459 98 F N 1.912 121.960 119.950 0.163 0.000 2.411 98 F HA 0.672 5.200 4.527 0.002 0.000 0.355 98 F C 0.305 176.126 175.800 0.034 0.000 1.117 98 F CA -1.068 56.933 58.000 0.003 0.000 1.139 98 F CB 1.045 40.012 39.000 -0.054 0.000 1.120 98 F HN 0.522 nan 8.300 nan 0.000 0.493 99 A N 4.447 127.365 122.820 0.164 0.000 2.304 99 A HA 0.662 4.983 4.320 0.002 0.000 0.314 99 A C -1.628 175.990 177.584 0.058 0.000 1.187 99 A CA -0.538 51.595 52.037 0.160 0.000 0.810 99 A CB 0.139 19.231 19.000 0.154 0.000 1.183 99 A HN 0.579 nan 8.150 nan 0.000 0.487 100 Y N 1.922 122.206 120.300 -0.027 0.000 2.313 100 Y HA 0.581 5.132 4.550 0.002 0.000 0.332 100 Y C 0.264 176.140 175.900 -0.040 0.000 1.071 100 Y CA -0.238 57.789 58.100 -0.121 0.000 1.169 100 Y CB 1.095 39.181 38.460 -0.623 0.000 1.192 100 Y HN 0.474 nan 8.280 nan 0.000 0.487 101 I N 2.856 123.691 120.570 0.443 0.000 2.533 101 I HA 0.634 4.805 4.170 0.002 0.000 0.290 101 I C -0.647 175.786 176.117 0.527 0.000 1.056 101 I CA -1.116 60.449 61.300 0.441 0.000 1.057 101 I CB 1.945 40.163 38.000 0.364 0.000 1.240 101 I HN 0.635 nan 8.210 nan 0.000 0.423 102 A N 5.836 128.842 122.820 0.310 0.000 2.317 102 A HA 0.820 5.141 4.320 0.002 0.000 0.327 102 A C -1.565 175.995 177.584 -0.040 0.000 1.178 102 A CA -0.248 51.911 52.037 0.204 0.000 0.817 102 A CB 0.583 19.624 19.000 0.068 0.000 1.189 102 A HN 0.563 nan 8.150 nan 0.000 0.489 103 Y N 0.193 120.582 120.300 0.148 0.000 2.446 103 Y HA 0.498 5.049 4.550 0.002 0.000 0.345 103 Y C 0.319 176.330 175.900 0.185 0.000 0.984 103 Y CA -1.064 57.143 58.100 0.178 0.000 1.058 103 Y CB 1.570 40.247 38.460 0.362 0.000 1.220 103 Y HN 0.796 nan 8.280 nan 0.000 0.455 104 E N 2.673 123.019 120.200 0.244 0.000 2.344 104 E HA 0.060 4.412 4.350 0.002 0.000 0.270 104 E C 0.742 177.482 176.600 0.233 0.000 1.021 104 E CA 0.071 56.586 56.400 0.192 0.000 0.887 104 E CB 0.705 30.486 29.700 0.135 0.000 0.997 104 E HN 0.830 nan 8.360 nan 0.000 0.429 105 L N 3.793 125.154 121.223 0.229 0.000 2.051 105 L HA -0.264 4.077 4.340 0.002 0.000 0.214 105 L C 0.633 177.638 176.870 0.226 0.000 1.076 105 L CA 2.057 57.047 54.840 0.249 0.000 0.758 105 L CB -0.164 41.993 42.059 0.163 0.000 0.890 105 L HN 0.644 nan 8.230 nan 0.000 0.433 106 D N -0.207 120.280 120.400 0.144 0.000 2.384 106 D HA -0.145 4.496 4.640 0.002 0.000 0.222 106 D C 2.142 178.428 176.300 -0.022 0.000 0.976 106 D CA 0.710 54.773 54.000 0.104 0.000 0.915 106 D CB -0.083 40.815 40.800 0.163 0.000 0.896 106 D HN 0.409 nan 8.370 nan 0.000 0.523 107 L N -0.804 120.303 121.223 -0.194 0.000 2.313 107 L HA 0.006 4.347 4.340 0.002 0.000 0.214 107 L C 0.237 176.693 176.870 -0.690 0.000 1.119 107 L CA 0.363 54.880 54.840 -0.539 0.000 0.809 107 L CB -0.088 41.473 42.059 -0.829 0.000 0.933 107 L HN -0.096 nan 8.230 nan 0.000 0.449 108 F N -0.433 119.491 119.950 -0.042 0.000 2.450 108 F HA 0.302 4.830 4.527 0.002 0.000 0.332 108 F C 0.612 176.450 175.800 0.062 0.000 1.093 108 F CA -1.215 56.767 58.000 -0.030 0.000 1.003 108 F CB 0.850 39.740 39.000 -0.184 0.000 1.151 108 F HN -0.180 nan 8.300 nan 0.000 0.474 109 E N 1.792 122.143 120.200 0.251 0.000 2.290 109 E HA 0.144 4.496 4.350 0.002 0.000 0.277 109 E C -0.808 175.912 176.600 0.200 0.000 1.035 109 E CA -0.622 55.871 56.400 0.156 0.000 0.873 109 E CB 0.565 30.310 29.700 0.075 0.000 1.029 109 E HN 0.512 nan 8.360 nan 0.000 0.419 110 E N 2.689 122.954 120.200 0.109 0.000 2.452 110 E HA 0.167 4.518 4.350 0.002 0.000 0.261 110 E C 0.870 177.252 176.600 -0.364 0.000 0.987 110 E CA 1.237 57.617 56.400 -0.034 0.000 0.926 110 E CB 0.484 30.155 29.700 -0.047 0.000 0.934 110 E HN 0.797 nan 8.360 nan 0.000 0.452 111 G N 2.449 110.637 108.800 -1.020 0.000 2.258 111 G HA2 -0.328 3.633 3.960 0.002 0.000 0.274 111 G HA3 -0.328 3.633 3.960 0.002 0.000 0.274 111 G C 0.140 174.459 174.900 -0.969 0.000 1.021 111 G CA 0.699 44.732 45.100 -1.779 0.000 0.798 111 G HN 0.514 nan 8.290 nan 0.000 0.507 112 S N -0.425 115.032 115.700 -0.405 0.000 2.640 112 S HA 0.600 5.071 4.470 0.002 0.000 0.320 112 S C 1.523 176.224 174.600 0.168 0.000 1.097 112 S CA -0.900 57.290 58.200 -0.016 0.000 1.092 112 S CB 0.387 63.590 63.200 0.006 0.000 0.988 112 S HN 0.159 nan 8.310 nan 0.000 0.470 113 I N 4.228 124.869 120.570 0.118 0.000 2.315 113 I HA -0.061 4.110 4.170 0.002 0.000 0.248 113 I C 2.643 178.632 176.117 -0.213 0.000 1.117 113 I CA 1.448 62.654 61.300 -0.156 0.000 1.404 113 I CB -1.762 36.053 38.000 -0.309 0.000 1.071 113 I HN 0.770 nan 8.210 nan 0.000 0.419 114 A N 1.000 123.800 122.820 -0.032 0.000 1.877 114 A HA -0.258 4.063 4.320 0.002 0.000 0.216 114 A C 2.250 179.832 177.584 -0.004 0.000 1.186 114 A CA 2.059 54.109 52.037 0.022 0.000 0.620 114 A CB -0.961 18.069 19.000 0.051 0.000 0.822 114 A HN 0.511 nan 8.150 nan 0.000 0.443 115 N N -0.299 118.419 118.700 0.029 0.000 2.142 115 N HA -0.152 4.589 4.740 0.002 0.000 0.186 115 N C 1.827 177.394 175.510 0.094 0.000 1.023 115 N CA 1.645 54.734 53.050 0.066 0.000 0.852 115 N CB -0.211 38.340 38.487 0.106 0.000 0.998 115 N HN 0.344 nan 8.380 nan 0.000 0.424 116 L N 1.592 122.857 121.223 0.071 0.000 1.989 116 L HA -0.168 4.173 4.340 0.002 0.000 0.211 116 L C 2.607 179.382 176.870 -0.159 0.000 1.071 116 L CA 2.575 57.407 54.840 -0.014 0.000 0.749 116 L CB -1.441 40.509 42.059 -0.182 0.000 0.890 116 L HN 0.346 nan 8.230 nan 0.000 0.431 117 T N -3.049 111.287 114.554 -0.362 0.000 2.915 117 T HA -0.026 4.325 4.350 0.002 0.000 0.269 117 T C 1.886 176.541 174.700 -0.075 0.000 1.071 117 T CA 0.847 62.734 62.100 -0.356 0.000 1.132 117 T CB -0.861 67.690 68.868 -0.529 0.000 0.878 117 T HN 0.394 nan 8.240 nan 0.000 0.479 118 A N 1.539 124.341 122.820 -0.029 0.000 1.972 118 A HA -0.002 4.319 4.320 0.002 0.000 0.219 118 A C 2.640 180.256 177.584 0.054 0.000 1.169 118 A CA 1.887 53.937 52.037 0.021 0.000 0.635 118 A CB -0.878 18.134 19.000 0.020 0.000 0.810 118 A HN 0.555 nan 8.150 nan 0.000 0.446 119 S N -0.242 115.498 115.700 0.068 0.000 2.341 119 S HA 0.006 4.478 4.470 0.002 0.000 0.216 119 S C 1.828 176.512 174.600 0.141 0.000 1.034 119 S CA 1.005 59.263 58.200 0.096 0.000 0.964 119 S CB -0.312 62.950 63.200 0.104 0.000 0.882 119 S HN 0.439 nan 8.310 nan 0.000 0.469 120 I N 2.399 123.042 120.570 0.120 0.000 2.163 120 I HA -0.108 4.063 4.170 0.002 0.000 0.243 120 I C 1.972 178.320 176.117 0.385 0.000 1.085 120 I CA 1.593 63.012 61.300 0.198 0.000 1.347 120 I CB -1.078 36.995 38.000 0.122 0.000 1.044 120 I HN 0.405 nan 8.210 nan 0.000 0.408 121 I N -2.613 118.142 120.570 0.307 0.000 3.936 121 I HA 0.410 4.582 4.170 0.002 0.000 0.330 121 I C 1.776 178.034 176.117 0.235 0.000 1.509 121 I CA 0.022 61.555 61.300 0.387 0.000 1.126 121 I CB -0.005 38.077 38.000 0.136 0.000 1.115 121 I HN -0.044 nan 8.210 nan 0.000 0.424 122 G N 2.268 111.180 108.800 0.187 0.000 2.511 122 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 122 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 122 G C 1.214 176.207 174.900 0.155 0.000 1.218 122 G CA 1.194 46.371 45.100 0.129 0.000 0.788 122 G HN 0.481 nan 8.290 nan 0.000 0.560 123 N N -0.464 118.338 118.700 0.171 0.000 2.266 123 N HA -0.008 4.734 4.740 0.002 0.000 0.217 123 N C 2.269 177.897 175.510 0.196 0.000 1.211 123 N CA 0.814 53.970 53.050 0.176 0.000 0.881 123 N CB 0.721 39.290 38.487 0.136 0.000 1.153 123 N HN 0.262 nan 8.380 nan 0.000 0.489 124 V N -0.763 119.218 119.914 0.111 0.000 2.660 124 V HA -0.138 3.983 4.120 0.002 0.000 0.257 124 V C 1.600 177.656 176.094 -0.063 0.000 1.088 124 V CA 1.439 63.678 62.300 -0.102 0.000 1.106 124 V CB -1.215 30.397 31.823 -0.352 0.000 0.686 124 V HN -0.030 nan 8.190 nan 0.000 0.481 125 F N 2.130 122.137 119.950 0.095 0.000 2.558 125 F HA 0.377 4.906 4.527 0.002 0.000 0.298 125 F C 2.305 178.239 175.800 0.224 0.000 1.119 125 F CA 0.916 59.028 58.000 0.185 0.000 1.451 125 F CB -0.531 38.572 39.000 0.172 0.000 1.091 125 F HN 0.335 nan 8.300 nan 0.000 0.563 126 G N -1.473 107.524 108.800 0.329 0.000 3.393 126 G HA2 0.042 4.003 3.960 0.002 0.000 0.255 126 G HA3 0.042 4.003 3.960 0.002 0.000 0.255 126 G C -0.093 174.925 174.900 0.196 0.000 1.097 126 G CA -0.141 45.096 45.100 0.228 0.000 0.780 126 G HN 0.050 nan 8.290 nan 0.000 0.540 127 F N 1.513 121.476 119.950 0.023 0.000 2.495 127 F HA 0.309 4.838 4.527 0.002 0.000 0.365 127 F C 1.645 177.436 175.800 -0.015 0.000 1.090 127 F CA -0.347 57.644 58.000 -0.016 0.000 1.235 127 F CB 1.217 40.176 39.000 -0.068 0.000 1.119 127 F HN -0.053 nan 8.300 nan 0.000 0.562 128 K N 3.372 123.613 120.400 -0.265 0.000 2.025 128 K HA -0.113 4.208 4.320 0.002 0.000 0.207 128 K C 2.082 178.638 176.600 -0.074 0.000 1.049 128 K CA 1.307 57.496 56.287 -0.163 0.000 0.933 128 K CB -0.260 32.105 32.500 -0.225 0.000 0.714 128 K HN 0.733 nan 8.250 nan 0.000 0.438 129 A N 1.147 123.923 122.820 -0.073 0.000 2.084 129 A HA -0.077 4.244 4.320 0.002 0.000 0.221 129 A C 0.905 178.546 177.584 0.096 0.000 1.161 129 A CA 0.956 53.031 52.037 0.062 0.000 0.653 129 A CB -0.131 18.984 19.000 0.192 0.000 0.802 129 A HN 0.061 nan 8.150 nan 0.000 0.457 130 V N 0.203 120.194 119.914 0.128 0.000 2.357 130 V HA 0.166 4.288 4.120 0.002 0.000 0.284 130 V C 1.165 177.292 176.094 0.055 0.000 1.018 130 V CA -0.437 61.908 62.300 0.075 0.000 0.841 130 V CB 1.398 33.250 31.823 0.048 0.000 0.991 130 V HN 0.540 nan 8.190 nan 0.000 0.437 131 K N 3.630 124.052 120.400 0.036 0.000 2.057 131 K HA 0.116 4.437 4.320 0.002 0.000 0.206 131 K C 0.646 177.255 176.600 0.016 0.000 1.050 131 K CA 1.475 57.772 56.287 0.016 0.000 0.935 131 K CB 0.186 32.694 32.500 0.013 0.000 0.715 131 K HN 0.820 nan 8.250 nan 0.000 0.439 132 A N 0.377 123.237 122.820 0.068 0.000 2.572 132 A HA 0.652 4.973 4.320 0.002 0.000 0.295 132 A C -1.885 175.843 177.584 0.240 0.000 1.072 132 A CA -0.775 51.365 52.037 0.172 0.000 0.691 132 A CB 1.690 20.775 19.000 0.141 0.000 1.291 132 A HN 0.160 nan 8.150 nan 0.000 0.404 133 L N 0.535 122.036 121.223 0.463 0.000 2.505 133 L HA 0.803 5.144 4.340 0.002 0.000 0.259 133 L C -0.827 176.084 176.870 0.069 0.000 0.952 133 L CA -0.128 54.772 54.840 0.099 0.000 0.840 133 L CB 2.003 43.915 42.059 -0.245 0.000 1.358 133 L HN 0.840 nan 8.230 nan 0.000 0.409 134 R N 3.854 124.447 120.500 0.156 0.000 2.522 134 R HA 0.506 4.847 4.340 0.002 0.000 0.283 134 R C -1.930 174.520 176.300 0.249 0.000 1.074 134 R CA -0.853 55.393 56.100 0.244 0.000 0.925 134 R CB 1.692 32.110 30.300 0.196 0.000 1.205 134 R HN 0.680 nan 8.270 nan 0.000 0.436 135 L N 4.785 126.167 121.223 0.265 0.000 2.342 135 L HA 0.219 4.560 4.340 0.002 0.000 0.285 135 L C 0.791 177.613 176.870 -0.080 0.000 1.095 135 L CA 0.607 55.404 54.840 -0.072 0.000 0.843 135 L CB 0.910 42.955 42.059 -0.024 0.000 1.201 135 L HN 0.687 nan 8.230 nan 0.000 0.445 136 E N 2.284 122.403 120.200 -0.136 0.000 2.140 136 E HA 0.060 4.411 4.350 0.002 0.000 0.191 136 E C -0.219 176.359 176.600 -0.036 0.000 0.973 136 E CA 0.541 56.910 56.400 -0.050 0.000 0.829 136 E CB 0.365 30.000 29.700 -0.108 0.000 0.781 136 E HN 0.751 nan 8.360 nan 0.000 0.466 137 D N -1.445 118.892 120.400 -0.106 0.000 2.648 137 D HA 0.311 4.952 4.640 0.002 0.000 0.244 137 D C -1.328 175.028 176.300 0.093 0.000 1.244 137 D CA -0.390 53.635 54.000 0.040 0.000 0.772 137 D CB 1.305 42.244 40.800 0.232 0.000 1.379 137 D HN -0.231 nan 8.370 nan 0.000 0.428 138 M N 1.338 120.965 119.600 0.045 0.000 2.572 138 M HA 0.436 4.917 4.480 0.002 0.000 0.299 138 M C -0.804 175.305 176.300 -0.318 0.000 1.205 138 M CA -0.940 54.274 55.300 -0.144 0.000 0.876 138 M CB 2.557 35.062 32.600 -0.157 0.000 1.728 138 M HN 0.193 nan 8.290 nan 0.000 0.458 139 R N 3.239 123.336 120.500 -0.672 0.000 2.310 139 R HA 0.537 4.878 4.340 0.002 0.000 0.316 139 R C -2.005 174.060 176.300 -0.392 0.000 1.004 139 R CA -0.388 55.338 56.100 -0.623 0.000 0.900 139 R CB 0.043 29.747 30.300 -0.993 0.000 1.152 139 R HN 0.712 nan 8.270 nan 0.000 0.513 140 L N 6.866 127.898 121.223 -0.317 0.000 2.265 140 L HA 0.443 4.784 4.340 0.002 0.000 0.288 140 L C -1.708 175.065 176.870 -0.161 0.000 1.058 140 L CA -1.780 52.933 54.840 -0.213 0.000 0.809 140 L CB 1.414 43.357 42.059 -0.194 0.000 1.179 140 L HN 0.327 nan 8.230 nan 0.000 0.429 141 P HA 0.064 nan 4.420 nan 0.000 0.271 141 P C 0.691 178.009 177.300 0.029 0.000 1.218 141 P CA -0.554 62.532 63.100 -0.023 0.000 0.780 141 P CB 1.358 33.061 31.700 0.006 0.000 0.901 142 L N 3.319 124.550 121.223 0.014 0.000 2.010 142 L HA -0.286 4.055 4.340 0.002 0.000 0.219 142 L C 2.842 179.760 176.870 0.079 0.000 1.077 142 L CA 3.085 57.948 54.840 0.038 0.000 0.773 142 L CB -2.068 40.011 42.059 0.033 0.000 0.892 142 L HN 0.488 nan 8.230 nan 0.000 0.436 143 A N -1.933 120.943 122.820 0.092 0.000 1.948 143 A HA -0.304 4.017 4.320 0.002 0.000 0.220 143 A C 2.320 180.016 177.584 0.188 0.000 1.177 143 A CA 2.062 54.171 52.037 0.119 0.000 0.636 143 A CB -0.972 18.096 19.000 0.112 0.000 0.815 143 A HN 0.513 nan 8.150 nan 0.000 0.449 144 Y N -0.399 119.939 120.300 0.063 0.000 2.243 144 Y HA -0.031 4.521 4.550 0.002 0.000 0.293 144 Y C 1.936 177.968 175.900 0.220 0.000 1.124 144 Y CA 1.003 59.172 58.100 0.115 0.000 1.159 144 Y CB -0.352 38.128 38.460 0.034 0.000 1.008 144 Y HN 0.180 nan 8.280 nan 0.000 0.527 145 L N 0.749 122.035 121.223 0.105 0.000 2.079 145 L HA -0.216 4.126 4.340 0.002 0.000 0.210 145 L C 2.117 179.068 176.870 0.136 0.000 1.081 145 L CA 1.638 56.518 54.840 0.067 0.000 0.752 145 L CB -1.048 41.041 42.059 0.050 0.000 0.896 145 L HN 0.104 nan 8.230 nan 0.000 0.433 146 K N -0.658 119.803 120.400 0.102 0.000 2.360 146 K HA -0.055 4.266 4.320 0.002 0.000 0.201 146 K C 1.873 178.497 176.600 0.041 0.000 1.046 146 K CA 1.334 57.667 56.287 0.076 0.000 0.945 146 K CB -0.613 31.923 32.500 0.061 0.000 0.750 146 K HN 0.576 nan 8.250 nan 0.000 0.464 147 T N -2.144 112.417 114.554 0.011 0.000 3.088 147 T HA 0.083 4.434 4.350 0.002 0.000 0.259 147 T C 0.652 175.168 174.700 -0.306 0.000 1.122 147 T CA -0.085 61.926 62.100 -0.148 0.000 1.095 147 T CB -0.165 68.565 68.868 -0.230 0.000 0.930 147 T HN -0.171 nan 8.240 nan 0.000 0.508 148 F N 1.353 121.205 119.950 -0.163 0.000 2.432 148 F HA 0.490 5.018 4.527 0.002 0.000 0.329 148 F C 1.691 177.452 175.800 -0.065 0.000 1.076 148 F CA -1.325 56.596 58.000 -0.131 0.000 1.018 148 F CB 1.644 40.549 39.000 -0.159 0.000 1.201 148 F HN -0.101 nan 8.300 nan 0.000 0.489 149 Q N 1.827 121.697 119.800 0.116 0.000 2.049 149 Q HA 0.226 4.567 4.340 0.002 0.000 0.198 149 Q C 0.772 176.807 176.000 0.058 0.000 0.971 149 Q CA 1.173 57.012 55.803 0.060 0.000 0.833 149 Q CB -0.090 28.669 28.738 0.035 0.000 0.896 149 Q HN 0.981 nan 8.270 nan 0.000 0.434 150 G N 0.354 109.193 108.800 0.066 0.000 2.712 150 G HA2 -0.176 3.785 3.960 0.002 0.000 0.683 150 G HA3 -0.176 3.785 3.960 0.002 0.000 0.683 150 G C -2.697 172.187 174.900 -0.026 0.000 1.320 150 G CA -0.562 44.538 45.100 0.000 0.000 0.847 150 G HN 0.251 nan 8.290 nan 0.000 0.553 151 P HA 0.289 nan 4.420 nan 0.000 0.261 151 P C 1.080 178.359 177.300 -0.036 0.000 1.173 151 P CA 1.061 64.123 63.100 -0.062 0.000 0.760 151 P CB 0.629 32.275 31.700 -0.090 0.000 0.783 152 A N 3.580 126.384 122.820 -0.026 0.000 1.933 152 A HA -0.148 4.173 4.320 0.002 0.000 0.218 152 A C 1.694 179.262 177.584 -0.027 0.000 1.175 152 A CA 2.302 54.328 52.037 -0.019 0.000 0.628 152 A CB -1.072 17.923 19.000 -0.008 0.000 0.814 152 A HN 0.526 nan 8.150 nan 0.000 0.444 153 T N -2.353 112.183 114.554 -0.030 0.000 3.205 153 T HA 0.488 4.839 4.350 0.002 0.000 0.238 153 T C 0.874 175.566 174.700 -0.013 0.000 0.974 153 T CA 0.862 62.949 62.100 -0.021 0.000 1.246 153 T CB -0.034 68.822 68.868 -0.020 0.000 1.007 153 T HN 1.682 nan 8.240 nan 0.000 0.414 154 G N 0.865 109.656 108.800 -0.015 0.000 2.785 154 G HA2 -0.107 3.854 3.960 0.002 0.000 0.686 154 G HA3 -0.107 3.854 3.960 0.002 0.000 0.686 154 G C 0.624 175.531 174.900 0.013 0.000 1.155 154 G CA -0.494 44.596 45.100 -0.017 0.000 0.760 154 G HN 0.240 nan 8.290 nan 0.000 0.624 155 V N 3.096 123.016 119.914 0.009 0.000 2.277 155 V HA -0.302 3.819 4.120 0.002 0.000 0.253 155 V C 2.935 179.055 176.094 0.044 0.000 1.067 155 V CA 2.345 64.663 62.300 0.029 0.000 1.047 155 V CB -0.702 31.127 31.823 0.009 0.000 0.649 155 V HN 0.733 nan 8.190 nan 0.000 0.447 156 I N -0.707 119.889 120.570 0.044 0.000 2.113 156 I HA -0.196 3.975 4.170 0.002 0.000 0.238 156 I C 2.368 178.535 176.117 0.082 0.000 1.070 156 I CA 1.690 63.036 61.300 0.076 0.000 1.332 156 I CB -1.304 36.733 38.000 0.062 0.000 1.044 156 I HN 0.340 nan 8.210 nan 0.000 0.402 157 L N 1.044 122.300 121.223 0.054 0.000 2.083 157 L HA -0.185 4.156 4.340 0.002 0.000 0.209 157 L C 2.511 179.409 176.870 0.047 0.000 1.083 157 L CA 1.809 56.679 54.840 0.051 0.000 0.752 157 L CB -0.818 41.258 42.059 0.028 0.000 0.899 157 L HN 0.328 nan 8.230 nan 0.000 0.433 158 E N -0.791 119.437 120.200 0.046 0.000 2.051 158 E HA -0.247 4.104 4.350 0.002 0.000 0.192 158 E C 2.300 178.911 176.600 0.019 0.000 0.991 158 E CA 1.050 57.486 56.400 0.059 0.000 0.799 158 E CB -0.096 29.669 29.700 0.107 0.000 0.748 158 E HN 0.421 nan 8.360 nan 0.000 0.449 159 R N 0.273 120.760 120.500 -0.022 0.000 2.096 159 R HA -0.133 4.208 4.340 0.002 0.000 0.235 159 R C 2.201 178.326 176.300 -0.291 0.000 1.127 159 R CA 1.531 57.502 56.100 -0.214 0.000 0.968 159 R CB -0.187 29.996 30.300 -0.194 0.000 0.861 159 R HN 0.371 nan 8.270 nan 0.000 0.440 160 E N -0.114 120.091 120.200 0.008 0.000 2.208 160 E HA -0.111 4.241 4.350 0.002 0.000 0.193 160 E C 2.011 178.644 176.600 0.055 0.000 0.988 160 E CA 0.638 57.121 56.400 0.139 0.000 0.828 160 E CB 0.084 29.895 29.700 0.185 0.000 0.763 160 E HN 0.250 nan 8.360 nan 0.000 0.478 161 R N 0.082 120.594 120.500 0.020 0.000 2.193 161 R HA 0.040 4.381 4.340 0.002 0.000 0.213 161 R C 2.023 178.322 176.300 -0.001 0.000 1.055 161 R CA 0.594 56.708 56.100 0.023 0.000 0.995 161 R CB 0.097 30.418 30.300 0.034 0.000 0.893 161 R HN 0.203 nan 8.270 nan 0.000 0.459 162 L N -0.088 121.102 121.223 -0.055 0.000 2.513 162 L HA 0.077 4.418 4.340 0.002 0.000 0.222 162 L C 0.120 176.898 176.870 -0.154 0.000 1.096 162 L CA -0.008 54.775 54.840 -0.096 0.000 0.857 162 L CB -0.027 41.957 42.059 -0.125 0.000 1.026 162 L HN 0.113 nan 8.230 nan 0.000 0.469 163 D N 1.831 122.100 120.400 -0.218 0.000 2.716 163 D HA -0.189 4.452 4.640 0.002 0.000 0.239 163 D C -0.347 175.749 176.300 -0.339 0.000 1.125 163 D CA 0.832 54.724 54.000 -0.181 0.000 0.681 163 D CB -0.684 40.130 40.800 0.024 0.000 1.070 163 D HN 0.318 nan 8.370 nan 0.000 0.432 164 K N 0.842 120.779 120.400 -0.771 0.000 2.578 164 K HA 0.523 4.844 4.320 0.002 0.000 0.250 164 K C -0.564 175.596 176.600 -0.733 0.000 0.955 164 K CA -0.655 55.335 56.287 -0.496 0.000 0.825 164 K CB 1.185 33.513 32.500 -0.286 0.000 1.151 164 K HN -0.041 nan 8.250 nan 0.000 0.432 165 F N -0.728 119.223 119.950 0.002 0.000 2.740 165 F HA 0.471 4.999 4.527 0.002 0.000 0.357 165 F C 1.437 177.240 175.800 0.004 0.000 1.141 165 F CA -0.900 57.104 58.000 0.007 0.000 1.044 165 F CB 0.873 39.877 39.000 0.008 0.000 1.430 165 F HN 0.648 nan 8.300 nan 0.000 0.518 166 G N 0.862 109.800 108.800 0.230 0.000 2.309 166 G HA2 -0.271 3.690 3.960 0.002 0.000 0.286 166 G HA3 -0.271 3.690 3.960 0.002 0.000 0.286 166 G C -0.073 174.867 174.900 0.068 0.000 1.002 166 G CA 1.057 46.229 45.100 0.119 0.000 0.786 166 G HN 0.932 nan 8.290 nan 0.000 0.511 167 R N -2.320 118.214 120.500 0.055 0.000 2.690 167 R HA 0.629 4.970 4.340 0.002 0.000 0.269 167 R C -3.464 172.849 176.300 0.023 0.000 1.037 167 R CA -1.995 54.122 56.100 0.028 0.000 0.877 167 R CB 0.590 30.901 30.300 0.019 0.000 1.255 167 R HN 0.005 nan 8.270 nan 0.000 0.467 168 P HA 0.156 nan 4.420 nan 0.000 0.272 168 P C -0.666 176.650 177.300 0.028 0.000 1.240 168 P CA -0.385 62.737 63.100 0.036 0.000 0.791 168 P CB 0.531 32.262 31.700 0.051 0.000 0.978 169 L N 0.926 122.171 121.223 0.037 0.000 2.375 169 L HA 0.490 4.831 4.340 0.002 0.000 0.268 169 L C 0.007 176.924 176.870 0.080 0.000 1.058 169 L CA -0.805 54.056 54.840 0.035 0.000 0.803 169 L CB 0.543 42.653 42.059 0.085 0.000 1.212 169 L HN 0.150 nan 8.230 nan 0.000 0.451 170 L N 0.679 121.944 121.223 0.070 0.000 2.346 170 L HA 0.757 5.098 4.340 0.002 0.000 0.276 170 L C 0.070 177.026 176.870 0.143 0.000 1.006 170 L CA -0.347 54.570 54.840 0.128 0.000 0.817 170 L CB 1.912 44.047 42.059 0.127 0.000 1.272 170 L HN 0.704 nan 8.230 nan 0.000 0.421 171 G N 0.654 109.542 108.800 0.146 0.000 2.798 171 G HA2 0.622 4.583 3.960 0.002 0.000 0.286 171 G HA3 0.622 4.583 3.960 0.002 0.000 0.286 171 G C -2.022 172.907 174.900 0.047 0.000 1.389 171 G CA -0.499 44.653 45.100 0.088 0.000 0.894 171 G HN 0.665 nan 8.290 nan 0.000 0.488 172 C N 0.201 119.480 119.300 -0.034 0.000 2.832 172 C HA 0.677 5.138 4.460 0.002 0.000 0.383 172 C C -0.163 174.792 174.990 -0.058 0.000 1.046 172 C CA -0.431 58.582 59.018 -0.007 0.000 1.242 172 C CB 0.414 28.178 27.740 0.040 0.000 1.693 172 C HN 0.788 nan 8.230 nan 0.000 0.497 173 T N 5.492 120.026 114.554 -0.032 0.000 2.761 173 T HA 0.282 4.633 4.350 0.002 0.000 0.296 173 T C 0.571 175.279 174.700 0.012 0.000 0.934 173 T CA 0.452 62.550 62.100 -0.003 0.000 1.091 173 T CB 0.628 69.525 68.868 0.049 0.000 0.896 173 T HN 0.863 nan 8.240 nan 0.000 0.515 174 T N 5.964 120.517 114.554 -0.002 0.000 2.933 174 T HA 0.094 4.445 4.350 0.002 0.000 0.306 174 T C 0.365 175.057 174.700 -0.013 0.000 1.045 174 T CA 0.003 62.045 62.100 -0.098 0.000 1.143 174 T CB 0.175 68.796 68.868 -0.412 0.000 1.003 174 T HN 0.307 nan 8.240 nan 0.000 0.540 175 K N 3.172 123.556 120.400 -0.027 0.000 2.426 175 K HA 0.456 4.778 4.320 0.002 0.000 0.251 175 K C -2.413 174.188 176.600 0.002 0.000 0.941 175 K CA -2.245 54.051 56.287 0.015 0.000 0.808 175 K CB 1.547 34.065 32.500 0.030 0.000 1.265 175 K HN 0.358 nan 8.250 nan 0.000 0.432 176 P HA 0.156 nan 4.420 nan 0.000 0.270 176 P C 0.240 177.569 177.300 0.049 0.000 1.223 176 P CA -0.217 62.895 63.100 0.019 0.000 0.785 176 P CB 1.022 32.715 31.700 -0.011 0.000 0.923 177 K N 0.150 120.581 120.400 0.051 0.000 2.044 177 K HA -0.073 4.248 4.320 0.002 0.000 0.210 177 K C 0.863 177.527 176.600 0.106 0.000 1.049 177 K CA 1.270 57.610 56.287 0.088 0.000 0.927 177 K CB -0.287 32.251 32.500 0.064 0.000 0.713 177 K HN 0.415 nan 8.250 nan 0.000 0.443 178 L N -2.386 118.834 121.223 -0.005 0.000 2.309 178 L HA 0.421 4.762 4.340 0.002 0.000 0.261 178 L C 0.895 177.466 176.870 -0.498 0.000 1.021 178 L CA -0.359 54.377 54.840 -0.174 0.000 0.823 178 L CB 2.127 44.120 42.059 -0.111 0.000 1.366 178 L HN 0.438 nan 8.230 nan 0.000 0.423 179 G N 0.568 108.554 108.800 -1.355 0.000 2.284 179 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 179 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 179 G C -0.027 174.610 174.900 -0.437 0.000 1.009 179 G CA -0.483 44.029 45.100 -0.981 0.000 0.625 179 G HN 0.318 nan 8.290 nan 0.000 0.501 180 L N 2.605 123.754 121.223 -0.123 0.000 2.426 180 L HA 0.498 4.839 4.340 0.002 0.000 0.271 180 L C 1.630 178.683 176.870 0.305 0.000 1.169 180 L CA 0.176 55.107 54.840 0.151 0.000 0.836 180 L CB 1.236 43.471 42.059 0.293 0.000 1.112 180 L HN 0.560 nan 8.230 nan 0.000 0.465 181 S N 1.551 117.379 115.700 0.213 0.000 2.641 181 S HA 0.244 4.715 4.470 0.002 0.000 0.261 181 S C 1.123 175.817 174.600 0.156 0.000 1.257 181 S CA -0.199 58.110 58.200 0.180 0.000 0.983 181 S CB 1.260 64.509 63.200 0.080 0.000 0.990 181 S HN 0.738 nan 8.310 nan 0.000 0.572 182 G N 0.535 109.385 108.800 0.084 0.000 2.394 182 G HA2 -0.141 3.820 3.960 0.002 0.000 0.214 182 G HA3 -0.141 3.820 3.960 0.002 0.000 0.214 182 G C 1.334 176.144 174.900 -0.151 0.000 1.176 182 G CA 0.890 46.045 45.100 0.092 0.000 0.786 182 G HN 0.740 nan 8.290 nan 0.000 0.533 183 K N 1.209 121.272 120.400 -0.562 0.000 2.009 183 K HA -0.101 4.221 4.320 0.002 0.000 0.210 183 K C 2.237 178.619 176.600 -0.364 0.000 1.049 183 K CA 1.707 57.406 56.287 -0.980 0.000 0.929 183 K CB -0.352 31.702 32.500 -0.744 0.000 0.714 183 K HN 0.196 nan 8.250 nan 0.000 0.440 184 N N -0.596 118.015 118.700 -0.148 0.000 2.223 184 N HA -0.167 4.574 4.740 0.002 0.000 0.185 184 N C 1.680 177.202 175.510 0.019 0.000 1.016 184 N CA 1.087 54.113 53.050 -0.041 0.000 0.863 184 N CB -0.346 38.144 38.487 0.005 0.000 0.983 184 N HN 0.258 nan 8.380 nan 0.000 0.429 185 Y N 1.567 121.840 120.300 -0.045 0.000 2.181 185 Y HA -0.101 4.450 4.550 0.002 0.000 0.288 185 Y C 2.509 178.394 175.900 -0.025 0.000 1.146 185 Y CA 1.675 59.776 58.100 0.000 0.000 1.164 185 Y CB -0.647 37.842 38.460 0.048 0.000 0.982 185 Y HN 0.055 nan 8.280 nan 0.000 0.515 186 G N -0.474 108.393 108.800 0.112 0.000 2.432 186 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 186 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 186 G C 1.893 176.829 174.900 0.059 0.000 1.135 186 G CA 0.542 45.694 45.100 0.085 0.000 0.767 186 G HN 0.156 nan 8.290 nan 0.000 0.550 187 R N 0.211 120.724 120.500 0.022 0.000 2.073 187 R HA -0.043 4.299 4.340 0.002 0.000 0.234 187 R C 2.746 179.076 176.300 0.050 0.000 1.134 187 R CA 1.256 57.388 56.100 0.053 0.000 0.952 187 R CB -0.907 29.399 30.300 0.011 0.000 0.850 187 R HN 0.311 nan 8.270 nan 0.000 0.433 188 V N 0.496 120.392 119.914 -0.031 0.000 2.287 188 V HA -0.229 3.893 4.120 0.002 0.000 0.248 188 V C 2.580 178.645 176.094 -0.048 0.000 1.053 188 V CA 1.660 63.917 62.300 -0.070 0.000 1.027 188 V CB -0.450 31.266 31.823 -0.179 0.000 0.646 188 V HN 0.083 nan 8.190 nan 0.000 0.447 189 V N -0.808 119.075 119.914 -0.051 0.000 2.287 189 V HA -0.310 3.812 4.120 0.002 0.000 0.248 189 V C 2.195 178.331 176.094 0.071 0.000 1.053 189 V CA 2.582 64.877 62.300 -0.008 0.000 1.027 189 V CB -0.842 30.939 31.823 -0.071 0.000 0.646 189 V HN 0.662 nan 8.190 nan 0.000 0.447 190 Y N 1.427 121.717 120.300 -0.017 0.000 2.089 190 Y HA -0.204 4.346 4.550 -0.001 0.000 0.282 190 Y C 2.645 178.542 175.900 -0.006 0.000 1.139 190 Y CA 1.911 60.011 58.100 -0.000 0.000 1.123 190 Y CB -0.474 37.990 38.460 0.006 0.000 0.980 190 Y HN 0.251 nan 8.280 nan 0.000 0.493 191 E N 0.598 120.690 120.200 -0.179 0.000 2.065 191 E HA -0.287 4.065 4.350 0.002 0.000 0.201 191 E C 2.428 178.901 176.600 -0.212 0.000 1.016 191 E CA 1.530 57.773 56.400 -0.262 0.000 0.818 191 E CB -1.070 28.573 29.700 -0.094 0.000 0.749 191 E HN 0.571 nan 8.360 nan 0.000 0.453 192 A N 1.229 123.981 122.820 -0.114 0.000 1.877 192 A HA -0.129 4.192 4.320 0.002 0.000 0.216 192 A C 2.485 180.022 177.584 -0.079 0.000 1.186 192 A CA 1.238 53.229 52.037 -0.076 0.000 0.620 192 A CB -0.772 18.210 19.000 -0.030 0.000 0.822 192 A HN 0.172 nan 8.150 nan 0.000 0.443 193 L N -0.593 120.590 121.223 -0.067 0.000 2.017 193 L HA -0.203 4.138 4.340 0.002 0.000 0.208 193 L C 2.668 179.476 176.870 -0.103 0.000 1.073 193 L CA 1.982 56.792 54.840 -0.049 0.000 0.745 193 L CB -0.425 41.639 42.059 0.008 0.000 0.894 193 L HN 0.488 nan 8.230 nan 0.000 0.432 194 K N 0.327 120.605 120.400 -0.204 0.000 2.209 194 K HA -0.137 4.184 4.320 0.002 0.000 0.204 194 K C 1.863 178.356 176.600 -0.178 0.000 1.048 194 K CA 1.321 57.461 56.287 -0.245 0.000 0.940 194 K CB -0.174 32.009 32.500 -0.528 0.000 0.729 194 K HN 0.342 nan 8.250 nan 0.000 0.451 195 G N -0.876 107.825 108.800 -0.165 0.000 2.650 195 G HA2 0.061 4.023 3.960 0.002 0.000 0.214 195 G HA3 0.061 4.023 3.960 0.002 0.000 0.214 195 G C 0.885 175.730 174.900 -0.091 0.000 1.136 195 G CA 0.621 45.645 45.100 -0.127 0.000 0.789 195 G HN 0.536 nan 8.290 nan 0.000 0.536 196 G N -0.835 107.918 108.800 -0.079 0.000 2.977 196 G HA2 -0.125 3.836 3.960 0.002 0.000 0.211 196 G HA3 -0.125 3.836 3.960 0.002 0.000 0.211 196 G C 0.331 175.201 174.900 -0.049 0.000 0.994 196 G CA -0.387 44.677 45.100 -0.060 0.000 0.795 196 G HN 0.275 nan 8.290 nan 0.000 0.518 197 L N 1.778 122.977 121.223 -0.040 0.000 2.456 197 L HA 0.283 4.624 4.340 0.002 0.000 0.272 197 L C 0.941 177.773 176.870 -0.064 0.000 1.189 197 L CA -0.356 54.472 54.840 -0.019 0.000 0.846 197 L CB 0.545 42.613 42.059 0.015 0.000 1.111 197 L HN 0.035 nan 8.230 nan 0.000 0.475 198 D N 1.514 121.844 120.400 -0.117 0.000 2.183 198 D HA 0.045 4.686 4.640 0.002 0.000 0.205 198 D C -0.008 176.043 176.300 -0.415 0.000 0.962 198 D CA 1.497 55.298 54.000 -0.331 0.000 0.849 198 D CB 0.304 40.812 40.800 -0.486 0.000 0.978 198 D HN 0.162 nan 8.370 nan 0.000 0.488 199 F N -0.537 119.428 119.950 0.026 0.000 2.629 199 F HA 0.462 4.990 4.527 0.002 0.000 0.316 199 F C -0.009 175.721 175.800 -0.117 0.000 1.081 199 F CA -1.107 56.885 58.000 -0.014 0.000 0.954 199 F CB 1.812 40.815 39.000 0.005 0.000 1.337 199 F HN -0.437 nan 8.300 nan 0.000 0.474 200 V N 0.878 120.834 119.914 0.070 0.000 3.114 200 V HA 0.690 4.811 4.120 0.002 0.000 0.308 200 V C -1.150 174.754 176.094 -0.316 0.000 1.168 200 V CA -1.182 61.115 62.300 -0.006 0.000 1.015 200 V CB 2.716 34.663 31.823 0.207 0.000 1.050 200 V HN 0.788 nan 8.190 nan 0.000 0.433 201 K N -0.035 120.170 120.400 -0.326 0.000 2.555 201 K HA 0.649 4.970 4.320 0.002 0.000 0.279 201 K C -1.802 174.793 176.600 -0.009 0.000 0.986 201 K CA -1.010 54.947 56.287 -0.550 0.000 0.880 201 K CB 2.132 34.160 32.500 -0.785 0.000 1.474 201 K HN 0.403 nan 8.250 nan 0.000 0.433 202 D N 1.110 121.549 120.400 0.065 0.000 2.339 202 D HA 0.111 4.752 4.640 0.002 0.000 0.245 202 D C -0.589 175.845 176.300 0.224 0.000 1.115 202 D CA 0.207 54.414 54.000 0.346 0.000 0.917 202 D CB 0.871 41.822 40.800 0.252 0.000 1.192 202 D HN 0.422 nan 8.370 nan 0.000 0.428 203 D N 0.559 121.111 120.400 0.253 0.000 2.344 203 D HA -0.051 4.590 4.640 0.002 0.000 0.244 203 D C 1.405 177.756 176.300 0.085 0.000 1.134 203 D CA -0.281 53.821 54.000 0.169 0.000 0.930 203 D CB 0.899 41.796 40.800 0.162 0.000 1.175 203 D HN 0.344 nan 8.370 nan 0.000 0.437 204 E N 2.274 122.452 120.200 -0.038 0.000 2.219 204 E HA -0.266 4.085 4.350 0.002 0.000 0.198 204 E C 0.594 177.115 176.600 -0.133 0.000 0.998 204 E CA 1.251 57.499 56.400 -0.253 0.000 0.818 204 E CB -0.425 28.703 29.700 -0.954 0.000 0.741 204 E HN 0.508 nan 8.360 nan 0.000 0.477 205 N N 0.841 119.512 118.700 -0.049 0.000 2.336 205 N HA 0.018 4.759 4.740 0.002 0.000 0.189 205 N C 0.240 175.790 175.510 0.067 0.000 1.113 205 N CA -0.101 52.949 53.050 0.001 0.000 0.858 205 N CB 0.087 38.587 38.487 0.021 0.000 0.970 205 N HN 0.077 nan 8.380 nan 0.000 0.471 206 I N 1.919 122.546 120.570 0.094 0.000 2.294 206 I HA 0.175 4.346 4.170 0.002 0.000 0.295 206 I C 0.274 176.431 176.117 0.066 0.000 1.098 206 I CA -0.000 61.374 61.300 0.124 0.000 1.277 206 I CB -0.345 37.747 38.000 0.153 0.000 1.434 206 I HN 0.167 nan 8.210 nan 0.000 0.498 207 N N 3.308 122.024 118.700 0.027 0.000 3.048 207 N HA 0.133 4.874 4.740 0.002 0.000 0.225 207 N C -0.110 175.408 175.510 0.015 0.000 1.103 207 N CA -0.179 52.870 53.050 -0.001 0.000 1.182 207 N CB 0.544 38.999 38.487 -0.052 0.000 1.553 207 N HN 0.395 nan 8.380 nan 0.000 0.584 208 S N 0.406 116.083 115.700 -0.039 0.000 2.545 208 S HA 0.331 4.802 4.470 0.002 0.000 0.259 208 S C -1.818 172.694 174.600 -0.146 0.000 1.092 208 S CA -0.442 57.747 58.200 -0.019 0.000 1.054 208 S CB 0.777 64.072 63.200 0.158 0.000 1.146 208 S HN 0.217 nan 8.310 nan 0.000 0.447 209 Q N 3.296 122.879 119.800 -0.362 0.000 2.633 209 Q HA 0.559 4.900 4.340 0.002 0.000 0.292 209 Q C -2.017 173.726 176.000 -0.428 0.000 1.089 209 Q CA -1.902 53.634 55.803 -0.446 0.000 0.811 209 Q CB 0.941 29.254 28.738 -0.708 0.000 1.472 209 Q HN 0.264 nan 8.270 nan 0.000 0.464 210 P HA -0.156 nan 4.420 nan 0.000 0.216 210 P C 0.577 177.830 177.300 -0.078 0.000 1.150 210 P CA 1.254 64.288 63.100 -0.110 0.000 0.837 210 P CB 0.055 31.753 31.700 -0.002 0.000 0.786 211 F N -2.032 117.933 119.950 0.025 0.000 2.502 211 F HA 0.258 4.786 4.527 0.002 0.000 0.298 211 F C 0.861 176.678 175.800 0.028 0.000 1.111 211 F CA 0.139 58.156 58.000 0.027 0.000 1.445 211 F CB -0.645 38.375 39.000 0.032 0.000 1.081 211 F HN -0.161 nan 8.300 nan 0.000 0.558 212 M N 1.106 120.487 119.600 -0.365 0.000 2.331 212 M HA 0.323 4.804 4.480 0.002 0.000 0.249 212 M C -1.529 174.639 176.300 -0.220 0.000 1.010 212 M CA -0.533 54.670 55.300 -0.161 0.000 0.939 212 M CB 1.059 33.681 32.600 0.037 0.000 2.126 212 M HN -0.196 nan 8.290 nan 0.000 0.472 213 R N 3.677 124.112 120.500 -0.107 0.000 2.500 213 R HA 0.298 4.639 4.340 0.002 0.000 0.275 213 R C 1.046 177.327 176.300 -0.032 0.000 1.051 213 R CA -0.193 55.859 56.100 -0.080 0.000 1.088 213 R CB 0.584 30.810 30.300 -0.123 0.000 1.063 213 R HN 0.963 nan 8.270 nan 0.000 0.511 214 W N 4.023 125.251 121.300 -0.121 0.000 2.338 214 W HA -0.176 4.485 4.660 0.002 0.000 0.304 214 W C 0.995 177.437 176.519 -0.130 0.000 1.212 214 W CA 0.730 58.007 57.345 -0.114 0.000 1.264 214 W CB -0.614 28.715 29.460 -0.219 0.000 1.142 214 W HN 0.475 nan 8.180 nan 0.000 0.512 215 R N 1.105 120.979 120.500 -1.043 0.000 2.091 215 R HA -0.180 4.161 4.340 0.002 0.000 0.238 215 R C 2.121 178.349 176.300 -0.120 0.000 1.136 215 R CA 2.418 58.037 56.100 -0.801 0.000 0.959 215 R CB -0.428 29.232 30.300 -1.067 0.000 0.856 215 R HN 0.244 nan 8.270 nan 0.000 0.437 216 E N 0.194 120.355 120.200 -0.066 0.000 2.077 216 E HA -0.180 4.171 4.350 0.002 0.000 0.193 216 E C 1.981 178.770 176.600 0.314 0.000 0.989 216 E CA 1.030 57.515 56.400 0.141 0.000 0.800 216 E CB -0.144 29.681 29.700 0.208 0.000 0.746 216 E HN 0.212 nan 8.360 nan 0.000 0.452 217 R N -0.354 120.317 120.500 0.285 0.000 2.091 217 R HA -0.200 4.141 4.340 0.002 0.000 0.238 217 R C 1.868 178.416 176.300 0.413 0.000 1.136 217 R CA 1.409 57.704 56.100 0.325 0.000 0.959 217 R CB -0.235 30.200 30.300 0.226 0.000 0.856 217 R HN 0.203 nan 8.270 nan 0.000 0.437 218 Y N 0.358 120.774 120.300 0.194 0.000 2.145 218 Y HA -0.228 4.323 4.550 0.002 0.000 0.286 218 Y C 2.187 178.107 175.900 0.034 0.000 1.145 218 Y CA 0.867 59.060 58.100 0.155 0.000 1.148 218 Y CB -0.552 38.049 38.460 0.235 0.000 0.981 218 Y HN 0.067 nan 8.280 nan 0.000 0.507 219 L N -1.298 120.035 121.223 0.184 0.000 1.994 219 L HA -0.231 4.110 4.340 0.002 0.000 0.208 219 L C 2.355 179.200 176.870 -0.043 0.000 1.071 219 L CA 1.807 56.634 54.840 -0.022 0.000 0.745 219 L CB -1.744 40.233 42.059 -0.136 0.000 0.892 219 L HN 0.194 nan 8.230 nan 0.000 0.431 220 F N -0.133 119.860 119.950 0.071 0.000 2.134 220 F HA -0.221 4.306 4.527 0.001 0.000 0.299 220 F C 2.613 178.435 175.800 0.036 0.000 1.097 220 F CA 1.601 59.631 58.000 0.050 0.000 1.264 220 F CB -0.594 38.447 39.000 0.068 0.000 1.001 220 F HN 0.068 nan 8.300 nan 0.000 0.479 221 T N -0.188 114.506 114.554 0.233 0.000 2.833 221 T HA -0.158 4.193 4.350 0.002 0.000 0.269 221 T C 2.009 176.747 174.700 0.063 0.000 1.054 221 T CA 1.026 63.176 62.100 0.083 0.000 1.135 221 T CB -0.091 68.765 68.868 -0.020 0.000 0.869 221 T HN 0.033 nan 8.240 nan 0.000 0.466 222 M N 0.740 120.374 119.600 0.057 0.000 2.254 222 M HA 0.052 4.534 4.480 0.002 0.000 0.265 222 M C 2.237 178.558 176.300 0.035 0.000 1.066 222 M CA 1.149 56.469 55.300 0.034 0.000 1.123 222 M CB -0.929 31.662 32.600 -0.015 0.000 1.388 222 M HN 0.232 nan 8.290 nan 0.000 0.425 223 E N 0.906 121.127 120.200 0.035 0.000 2.072 223 E HA -0.078 4.273 4.350 0.002 0.000 0.191 223 E C 1.911 178.532 176.600 0.035 0.000 0.985 223 E CA 1.891 58.304 56.400 0.022 0.000 0.801 223 E CB -0.202 29.513 29.700 0.025 0.000 0.750 223 E HN 0.333 nan 8.360 nan 0.000 0.452 224 A N 0.272 123.136 122.820 0.073 0.000 1.902 224 A HA -0.118 4.203 4.320 0.002 0.000 0.217 224 A C 2.534 180.214 177.584 0.160 0.000 1.181 224 A CA 1.634 53.736 52.037 0.109 0.000 0.623 224 A CB -0.838 18.244 19.000 0.137 0.000 0.818 224 A HN 0.209 nan 8.150 nan 0.000 0.443 225 V N 1.090 121.076 119.914 0.121 0.000 2.295 225 V HA -0.269 3.852 4.120 0.002 0.000 0.246 225 V C 2.302 178.462 176.094 0.111 0.000 1.049 225 V CA 2.146 64.522 62.300 0.128 0.000 1.024 225 V CB -0.872 31.026 31.823 0.125 0.000 0.648 225 V HN 0.579 nan 8.190 nan 0.000 0.447 226 N N -0.005 118.744 118.700 0.081 0.000 2.188 226 N HA -0.134 4.607 4.740 0.002 0.000 0.184 226 N C 1.843 177.397 175.510 0.074 0.000 1.018 226 N CA 1.109 54.197 53.050 0.063 0.000 0.858 226 N CB -0.175 38.334 38.487 0.037 0.000 0.989 226 N HN 0.528 nan 8.380 nan 0.000 0.426 227 K N 0.992 121.440 120.400 0.081 0.000 2.097 227 K HA -0.007 4.315 4.320 0.002 0.000 0.206 227 K C 2.049 178.793 176.600 0.240 0.000 1.049 227 K CA 1.030 57.375 56.287 0.097 0.000 0.933 227 K CB -0.064 32.395 32.500 -0.067 0.000 0.717 227 K HN 0.103 nan 8.250 nan 0.000 0.442 228 A N 0.878 123.867 122.820 0.282 0.000 1.930 228 A HA -0.147 4.174 4.320 0.002 0.000 0.217 228 A C 2.236 179.879 177.584 0.098 0.000 1.175 228 A CA 1.833 53.987 52.037 0.195 0.000 0.627 228 A CB -0.491 18.585 19.000 0.128 0.000 0.815 228 A HN 0.257 nan 8.150 nan 0.000 0.443 229 S N -0.286 115.466 115.700 0.086 0.000 2.355 229 S HA -0.028 4.444 4.470 0.002 0.000 0.222 229 S C 2.171 176.800 174.600 0.048 0.000 1.031 229 S CA 1.510 59.741 58.200 0.052 0.000 0.993 229 S CB -0.442 62.787 63.200 0.049 0.000 0.859 229 S HN 0.800 nan 8.310 nan 0.000 0.453 230 A N 0.672 123.528 122.820 0.060 0.000 2.015 230 A HA 0.321 4.642 4.320 0.002 0.000 0.219 230 A C 2.179 179.796 177.584 0.056 0.000 1.163 230 A CA 1.563 53.630 52.037 0.051 0.000 0.646 230 A CB -0.847 18.181 19.000 0.048 0.000 0.806 230 A HN 0.721 nan 8.150 nan 0.000 0.448 231 A N -0.966 121.902 122.820 0.080 0.000 2.218 231 A HA 0.221 4.542 4.320 0.002 0.000 0.209 231 A C 1.934 179.538 177.584 0.033 0.000 1.168 231 A CA 1.753 53.834 52.037 0.074 0.000 0.804 231 A CB -0.420 18.659 19.000 0.131 0.000 0.834 231 A HN 0.720 nan 8.150 nan 0.000 0.482 232 T N -6.783 107.785 114.554 0.023 0.000 2.966 232 T HA 0.410 4.761 4.350 0.002 0.000 0.254 232 T C 1.380 176.082 174.700 0.003 0.000 0.961 232 T CA 1.134 63.235 62.100 0.002 0.000 0.915 232 T CB 0.125 68.984 68.868 -0.014 0.000 1.186 232 T HN 1.609 nan 8.240 nan 0.000 0.505 233 G N 1.373 110.179 108.800 0.011 0.000 2.136 233 G HA2 -0.191 3.770 3.960 0.002 0.000 0.242 233 G HA3 -0.191 3.770 3.960 0.002 0.000 0.242 233 G C -0.295 174.606 174.900 0.003 0.000 0.989 233 G CA 0.289 45.395 45.100 0.010 0.000 0.682 233 G HN 0.708 nan 8.290 nan 0.000 0.522 234 E N -1.027 119.170 120.200 -0.004 0.000 2.249 234 E HA 0.586 4.938 4.350 0.002 0.000 0.263 234 E C -0.215 176.375 176.600 -0.016 0.000 0.950 234 E CA -1.074 55.314 56.400 -0.020 0.000 0.827 234 E CB 2.434 32.109 29.700 -0.042 0.000 1.220 234 E HN 0.045 nan 8.360 nan 0.000 0.411 235 V N 3.131 123.026 119.914 -0.031 0.000 2.432 235 V HA 0.149 4.270 4.120 0.002 0.000 0.271 235 V C 0.114 176.182 176.094 -0.043 0.000 1.046 235 V CA -0.048 62.241 62.300 -0.019 0.000 0.945 235 V CB 0.437 32.248 31.823 -0.020 0.000 0.992 235 V HN 0.474 nan 8.190 nan 0.000 0.471 236 K N 2.984 123.385 120.400 0.002 0.000 2.306 236 K HA 0.899 5.220 4.320 0.002 0.000 0.236 236 K C 0.043 176.714 176.600 0.118 0.000 1.013 236 K CA -0.548 55.745 56.287 0.010 0.000 0.857 236 K CB 2.409 34.930 32.500 0.035 0.000 1.214 236 K HN 0.820 nan 8.250 nan 0.000 0.449 237 G N -0.172 108.761 108.800 0.221 0.000 2.601 237 G HA2 0.391 4.352 3.960 0.002 0.000 0.291 237 G HA3 0.391 4.352 3.960 0.002 0.000 0.291 237 G C -2.166 173.023 174.900 0.482 0.000 1.456 237 G CA -0.469 44.862 45.100 0.386 0.000 0.804 237 G HN 0.604 nan 8.290 nan 0.000 0.499 238 H N -0.353 118.885 119.070 0.280 0.000 2.667 238 H HA 0.606 5.164 4.556 0.002 0.000 0.353 238 H C -1.195 174.274 175.328 0.236 0.000 1.072 238 H CA -0.829 55.341 56.048 0.204 0.000 1.214 238 H CB 1.120 30.964 29.762 0.136 0.000 1.600 238 H HN 0.364 nan 8.280 nan 0.000 0.527 239 Y N 5.409 125.342 120.300 -0.612 0.000 2.674 239 Y HA 0.115 4.667 4.550 0.002 0.000 0.354 239 Y C 0.123 175.770 175.900 -0.422 0.000 1.089 239 Y CA -0.513 57.309 58.100 -0.463 0.000 1.444 239 Y CB -0.557 37.634 38.460 -0.449 0.000 1.187 239 Y HN 0.448 nan 8.280 nan 0.000 0.523 240 L N 4.154 125.334 121.223 -0.073 0.000 2.278 240 L HA 0.204 4.545 4.340 0.002 0.000 0.287 240 L C 0.699 177.550 176.870 -0.033 0.000 1.072 240 L CA -0.066 54.697 54.840 -0.129 0.000 0.819 240 L CB 0.402 42.170 42.059 -0.484 0.000 1.176 240 L HN 0.583 nan 8.230 nan 0.000 0.435 241 N N 2.273 121.015 118.700 0.070 0.000 2.420 241 N HA 0.132 4.873 4.740 0.002 0.000 0.262 241 N C 0.731 176.302 175.510 0.102 0.000 1.144 241 N CA -0.439 52.660 53.050 0.082 0.000 0.952 241 N CB 1.066 39.605 38.487 0.088 0.000 1.081 241 N HN 0.513 nan 8.380 nan 0.000 0.480 242 V N 0.605 120.523 119.914 0.006 0.000 3.444 242 V HA 0.180 4.301 4.120 0.002 0.000 0.308 242 V C 0.606 176.590 176.094 -0.183 0.000 1.371 242 V CA -0.270 61.973 62.300 -0.096 0.000 1.141 242 V CB -0.264 31.468 31.823 -0.153 0.000 1.037 242 V HN 0.433 nan 8.190 nan 0.000 0.433 243 T N 3.196 117.675 114.554 -0.125 0.000 2.871 243 T HA 0.569 4.920 4.350 0.002 0.000 0.296 243 T C 0.206 174.802 174.700 -0.174 0.000 0.998 243 T CA 1.149 63.167 62.100 -0.136 0.000 1.162 243 T CB 0.543 69.356 68.868 -0.093 0.000 0.947 243 T HN 1.051 nan 8.240 nan 0.000 0.536 244 A N 2.275 124.982 122.820 -0.189 0.000 2.588 244 A HA 0.842 5.163 4.320 0.002 0.000 0.290 244 A C 1.070 178.562 177.584 -0.153 0.000 1.136 244 A CA -0.225 51.695 52.037 -0.194 0.000 0.681 244 A CB 0.371 19.210 19.000 -0.268 0.000 1.282 244 A HN 0.752 nan 8.150 nan 0.000 0.421 245 A N -0.130 122.611 122.820 -0.131 0.000 1.858 245 A HA 0.272 4.593 4.320 0.002 0.000 0.216 245 A C 1.449 178.971 177.584 -0.104 0.000 1.190 245 A CA 2.544 54.519 52.037 -0.102 0.000 0.617 245 A CB -1.060 17.891 19.000 -0.082 0.000 0.827 245 A HN 1.923 nan 8.150 nan 0.000 0.443 246 T N -5.042 109.445 114.554 -0.111 0.000 2.948 246 T HA 0.502 4.853 4.350 0.002 0.000 0.285 246 T C 0.700 175.317 174.700 -0.139 0.000 1.019 246 T CA -0.011 62.028 62.100 -0.102 0.000 1.013 246 T CB 1.288 70.111 68.868 -0.074 0.000 1.117 246 T HN 0.074 nan 8.240 nan 0.000 0.533 247 M N 0.504 120.027 119.600 -0.130 0.000 2.132 247 M HA 0.074 4.555 4.480 0.002 0.000 0.263 247 M C 1.896 178.096 176.300 -0.167 0.000 1.065 247 M CA 1.670 56.848 55.300 -0.203 0.000 1.122 247 M CB -0.975 31.530 32.600 -0.159 0.000 1.365 247 M HN 0.800 nan 8.290 nan 0.000 0.411 248 E N -0.101 120.081 120.200 -0.029 0.000 2.085 248 E HA -0.232 4.119 4.350 0.002 0.000 0.194 248 E C 1.962 178.550 176.600 -0.020 0.000 0.994 248 E CA 1.594 58.028 56.400 0.055 0.000 0.801 248 E CB -0.348 29.372 29.700 0.034 0.000 0.743 248 E HN 0.523 nan 8.360 nan 0.000 0.453 249 E N 0.179 120.318 120.200 -0.101 0.000 2.110 249 E HA -0.105 4.246 4.350 0.002 0.000 0.193 249 E C 1.834 178.264 176.600 -0.283 0.000 0.988 249 E CA 1.200 57.494 56.400 -0.177 0.000 0.804 249 E CB -0.108 29.480 29.700 -0.186 0.000 0.745 249 E HN 0.262 nan 8.360 nan 0.000 0.458 250 M N -0.905 118.523 119.600 -0.286 0.000 2.175 250 M HA -0.151 4.331 4.480 0.002 0.000 0.264 250 M C 1.629 177.709 176.300 -0.367 0.000 1.063 250 M CA 1.170 56.251 55.300 -0.364 0.000 1.119 250 M CB -0.284 32.082 32.600 -0.389 0.000 1.377 250 M HN 0.175 nan 8.290 nan 0.000 0.415 251 Y N 0.201 120.318 120.300 -0.305 0.000 2.200 251 Y HA -0.101 4.450 4.550 0.002 0.000 0.290 251 Y C 2.657 178.408 175.900 -0.248 0.000 1.137 251 Y CA 1.211 59.107 58.100 -0.339 0.000 1.163 251 Y CB -1.059 37.289 38.460 -0.187 0.000 0.988 251 Y HN 0.212 nan 8.280 nan 0.000 0.518 252 A N 0.195 123.007 122.820 -0.013 0.000 1.940 252 A HA -0.225 4.096 4.320 0.002 0.000 0.219 252 A C 2.310 179.880 177.584 -0.024 0.000 1.176 252 A CA 1.906 53.944 52.037 0.002 0.000 0.631 252 A CB -0.485 18.507 19.000 -0.014 0.000 0.814 252 A HN 0.433 nan 8.150 nan 0.000 0.446 253 R N -0.934 119.361 120.500 -0.341 0.000 2.100 253 R HA 0.118 4.459 4.340 0.002 0.000 0.220 253 R C 2.488 178.842 176.300 0.090 0.000 1.091 253 R CA 0.909 56.760 56.100 -0.415 0.000 0.986 253 R CB -0.358 29.409 30.300 -0.888 0.000 0.888 253 R HN 0.486 nan 8.270 nan 0.000 0.444 254 A N 1.688 124.411 122.820 -0.161 0.000 1.898 254 A HA -0.178 4.144 4.320 0.002 0.000 0.216 254 A C 1.705 179.319 177.584 0.049 0.000 1.181 254 A CA 1.534 53.366 52.037 -0.342 0.000 0.620 254 A CB -0.638 17.615 19.000 -1.245 0.000 0.819 254 A HN 0.365 nan 8.150 nan 0.000 0.442 255 N N -1.527 117.274 118.700 0.169 0.000 2.166 255 N HA -0.132 4.609 4.740 0.002 0.000 0.186 255 N C 1.502 177.301 175.510 0.482 0.000 1.019 255 N CA 1.317 54.629 53.050 0.436 0.000 0.856 255 N CB -0.231 38.451 38.487 0.325 0.000 0.993 255 N HN 0.459 nan 8.380 nan 0.000 0.426 256 F N 1.994 122.130 119.950 0.311 0.000 2.146 256 F HA 0.007 4.536 4.527 0.002 0.000 0.298 256 F C 2.260 178.297 175.800 0.395 0.000 1.096 256 F CA 0.828 59.038 58.000 0.349 0.000 1.275 256 F CB -0.749 38.514 39.000 0.439 0.000 1.008 256 F HN -0.031 nan 8.300 nan 0.000 0.480 257 A N 0.278 123.400 122.820 0.504 0.000 1.908 257 A HA -0.257 4.064 4.320 0.002 0.000 0.218 257 A C 2.424 180.137 177.584 0.215 0.000 1.181 257 A CA 1.973 54.175 52.037 0.276 0.000 0.627 257 A CB -0.856 18.298 19.000 0.257 0.000 0.818 257 A HN 0.377 nan 8.150 nan 0.000 0.445 258 K N -0.099 120.507 120.400 0.344 0.000 2.057 258 K HA -0.163 4.158 4.320 0.002 0.000 0.206 258 K C 1.847 178.550 176.600 0.172 0.000 1.050 258 K CA 1.666 58.121 56.287 0.279 0.000 0.935 258 K CB -0.241 32.494 32.500 0.392 0.000 0.715 258 K HN 0.655 nan 8.250 nan 0.000 0.439 259 E N 0.584 120.903 120.200 0.198 0.000 2.085 259 E HA -0.160 4.191 4.350 0.002 0.000 0.194 259 E C 1.902 178.521 176.600 0.031 0.000 0.994 259 E CA 1.159 57.644 56.400 0.141 0.000 0.801 259 E CB -0.060 29.793 29.700 0.255 0.000 0.743 259 E HN 0.312 nan 8.360 nan 0.000 0.453 260 L N -0.485 120.693 121.223 -0.076 0.000 2.599 260 L HA 0.114 4.455 4.340 0.002 0.000 0.230 260 L C 1.349 178.197 176.870 -0.036 0.000 1.141 260 L CA 0.404 55.170 54.840 -0.124 0.000 0.877 260 L CB -0.095 41.793 42.059 -0.285 0.000 1.009 260 L HN 0.314 nan 8.230 nan 0.000 0.447 261 G N -0.125 108.682 108.800 0.011 0.000 2.141 261 G HA2 -0.285 3.676 3.960 0.002 0.000 0.242 261 G HA3 -0.285 3.676 3.960 0.002 0.000 0.242 261 G C 0.385 175.312 174.900 0.045 0.000 0.982 261 G CA 0.375 45.493 45.100 0.030 0.000 0.662 261 G HN 0.326 nan 8.290 nan 0.000 0.527 262 S N -1.166 114.566 115.700 0.052 0.000 2.563 262 S HA 0.325 4.796 4.470 0.002 0.000 0.284 262 S C 1.528 176.180 174.600 0.087 0.000 1.331 262 S CA 0.541 58.785 58.200 0.072 0.000 1.047 262 S CB 1.518 64.754 63.200 0.060 0.000 0.859 262 S HN 1.314 nan 8.310 nan 0.000 0.514 263 V N 5.621 125.598 119.914 0.105 0.000 3.650 263 V HA 0.504 4.625 4.120 0.002 0.000 0.271 263 V C 0.335 176.479 176.094 0.083 0.000 1.281 263 V CA 0.609 62.970 62.300 0.102 0.000 1.120 263 V CB -0.609 31.297 31.823 0.138 0.000 0.856 263 V HN 0.745 nan 8.190 nan 0.000 0.443 264 I N 0.321 120.932 120.570 0.069 0.000 2.918 264 I HA 0.484 4.655 4.170 0.002 0.000 0.301 264 I C -1.437 174.655 176.117 -0.043 0.000 1.312 264 I CA -0.982 60.295 61.300 -0.039 0.000 1.007 264 I CB 2.310 40.215 38.000 -0.158 0.000 1.281 264 I HN 0.196 nan 8.210 nan 0.000 0.440 265 I N 3.223 123.729 120.570 -0.107 0.000 3.191 265 I HA 0.669 4.840 4.170 0.002 0.000 0.313 265 I C -1.356 174.677 176.117 -0.141 0.000 1.193 265 I CA -0.971 60.285 61.300 -0.072 0.000 0.968 265 I CB 2.296 40.305 38.000 0.015 0.000 1.262 265 I HN 0.716 nan 8.210 nan 0.000 0.456 266 M N 2.913 122.478 119.600 -0.059 0.000 2.593 266 M HA 0.822 5.304 4.480 0.002 0.000 0.290 266 M C -1.562 174.748 176.300 0.017 0.000 1.244 266 M CA -0.738 54.567 55.300 0.007 0.000 0.857 266 M CB 2.883 35.558 32.600 0.126 0.000 1.738 266 M HN 0.757 nan 8.290 nan 0.000 0.461 267 I N -1.846 118.743 120.570 0.032 0.000 3.074 267 I HA 0.711 4.882 4.170 0.002 0.000 0.310 267 I C -1.555 174.573 176.117 0.018 0.000 1.153 267 I CA -0.863 60.431 61.300 -0.009 0.000 0.993 267 I CB 2.383 40.355 38.000 -0.046 0.000 1.237 267 I HN 0.601 nan 8.210 nan 0.000 0.443 271 V N 2.289 122.200 119.914 -0.005 0.000 3.241 271 V HA -0.127 3.994 4.120 0.002 0.000 0.269 271 V C 2.224 178.279 176.094 -0.065 0.000 1.151 271 V CA 1.942 64.221 62.300 -0.036 0.000 1.158 271 V CB -0.477 31.320 31.823 -0.043 0.000 0.764 271 V HN 0.528 nan 8.190 nan 0.000 0.508 272 I N -1.575 118.956 120.570 -0.065 0.000 2.761 272 I HA 0.444 4.615 4.170 0.002 0.000 0.261 272 I C 0.992 177.053 176.117 -0.095 0.000 1.198 272 I CA 0.851 62.101 61.300 -0.083 0.000 1.482 272 I CB -0.502 37.444 38.000 -0.090 0.000 1.100 272 I HN 0.295 nan 8.210 nan 0.000 0.445 273 G N 0.148 108.887 108.800 -0.101 0.000 2.650 273 G HA2 -0.205 3.756 3.960 0.002 0.000 0.686 273 G HA3 -0.205 3.756 3.960 0.002 0.000 0.686 273 G C -0.329 174.551 174.900 -0.033 0.000 1.205 273 G CA -0.194 44.803 45.100 -0.172 0.000 0.781 273 G HN 0.113 nan 8.290 nan 0.000 0.648 274 Y N 0.669 120.958 120.300 -0.019 0.000 2.114 274 Y HA -0.149 4.403 4.550 0.002 0.000 0.282 274 Y C 3.336 179.221 175.900 -0.026 0.000 1.165 274 Y CA 2.401 60.489 58.100 -0.020 0.000 1.148 274 Y CB -1.303 37.129 38.460 -0.046 0.000 0.972 274 Y HN 0.643 nan 8.280 nan 0.000 0.504 275 T N 0.034 114.658 114.554 0.117 0.000 2.746 275 T HA -0.147 4.204 4.350 0.002 0.000 0.267 275 T C 2.209 176.913 174.700 0.007 0.000 1.039 275 T CA 1.409 63.538 62.100 0.048 0.000 1.142 275 T CB -0.583 68.294 68.868 0.015 0.000 0.866 275 T HN 0.443 nan 8.240 nan 0.000 0.444 276 A N 0.882 123.687 122.820 -0.024 0.000 1.930 276 A HA 0.028 4.350 4.320 0.002 0.000 0.217 276 A C 2.254 179.804 177.584 -0.057 0.000 1.175 276 A CA 1.036 53.027 52.037 -0.078 0.000 0.627 276 A CB -0.687 18.250 19.000 -0.105 0.000 0.815 276 A HN 0.508 nan 8.150 nan 0.000 0.443 277 I N -0.529 120.044 120.570 0.004 0.000 2.142 277 I HA -0.323 3.849 4.170 0.002 0.000 0.240 277 I C 2.819 178.956 176.117 0.032 0.000 1.078 277 I CA 1.568 62.883 61.300 0.025 0.000 1.343 277 I CB -0.414 37.639 38.000 0.089 0.000 1.046 277 I HN 0.421 nan 8.210 nan 0.000 0.405 278 Q N -0.063 119.768 119.800 0.051 0.000 2.135 278 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 278 Q C 2.229 178.258 176.000 0.048 0.000 0.981 278 Q CA 2.101 57.936 55.803 0.053 0.000 0.856 278 Q CB -0.255 28.516 28.738 0.055 0.000 0.902 278 Q HN 0.529 nan 8.270 nan 0.000 0.425 279 T N 0.693 115.262 114.554 0.024 0.000 2.746 279 T HA -0.106 4.246 4.350 0.002 0.000 0.267 279 T C 1.731 176.473 174.700 0.069 0.000 1.039 279 T CA 0.951 63.071 62.100 0.034 0.000 1.142 279 T CB -0.008 68.829 68.868 -0.052 0.000 0.866 279 T HN 0.162 nan 8.240 nan 0.000 0.444 280 M N 0.952 120.555 119.600 0.004 0.000 2.254 280 M HA 0.202 4.683 4.480 0.002 0.000 0.265 280 M C 2.734 179.137 176.300 0.172 0.000 1.066 280 M CA 0.709 56.042 55.300 0.055 0.000 1.123 280 M CB -1.418 31.148 32.600 -0.056 0.000 1.388 280 M HN 0.292 nan 8.290 nan 0.000 0.425 281 A N 0.183 123.066 122.820 0.105 0.000 1.933 281 A HA -0.193 4.128 4.320 0.002 0.000 0.218 281 A C 2.341 179.992 177.584 0.111 0.000 1.175 281 A CA 1.865 53.957 52.037 0.091 0.000 0.628 281 A CB -0.577 18.456 19.000 0.055 0.000 0.814 281 A HN 0.484 nan 8.150 nan 0.000 0.444 282 K N -1.756 118.722 120.400 0.129 0.000 2.057 282 K HA -0.202 4.119 4.320 0.002 0.000 0.206 282 K C 1.871 178.565 176.600 0.157 0.000 1.050 282 K CA 1.504 57.861 56.287 0.117 0.000 0.935 282 K CB -0.324 32.245 32.500 0.116 0.000 0.715 282 K HN 0.628 nan 8.250 nan 0.000 0.439 283 W N 1.220 122.569 121.300 0.080 0.000 2.358 283 W HA -0.203 4.458 4.660 0.001 0.000 0.303 283 W C 1.927 178.481 176.519 0.059 0.000 1.208 283 W CA 2.399 59.809 57.345 0.109 0.000 1.274 283 W CB -0.327 29.259 29.460 0.210 0.000 1.138 283 W HN 0.182 nan 8.180 nan 0.000 0.515 284 A N 0.454 123.447 122.820 0.290 0.000 1.933 284 A HA -0.194 4.127 4.320 0.002 0.000 0.218 284 A C 1.913 179.438 177.584 -0.099 0.000 1.175 284 A CA 2.022 54.107 52.037 0.079 0.000 0.628 284 A CB -0.827 18.274 19.000 0.169 0.000 0.814 284 A HN 0.334 nan 8.150 nan 0.000 0.444 285 R N 0.530 121.001 120.500 -0.048 0.000 2.075 285 R HA -0.088 4.253 4.340 0.002 0.000 0.232 285 R C 0.763 176.990 176.300 -0.121 0.000 1.126 285 R CA 1.977 58.038 56.100 -0.066 0.000 0.963 285 R CB -0.613 29.672 30.300 -0.026 0.000 0.858 285 R HN 0.384 nan 8.270 nan 0.000 0.435 286 D N -0.291 120.011 120.400 -0.163 0.000 2.363 286 D HA 0.009 4.650 4.640 0.002 0.000 0.220 286 D C 0.150 176.257 176.300 -0.321 0.000 0.994 286 D CA 0.615 54.495 54.000 -0.199 0.000 0.890 286 D CB 0.099 40.800 40.800 -0.165 0.000 0.906 286 D HN 0.310 nan 8.370 nan 0.000 0.530 287 N N 0.775 119.197 118.700 -0.464 0.000 2.184 287 N HA -0.024 4.718 4.740 0.002 0.000 0.234 287 N C -0.849 174.451 175.510 -0.350 0.000 1.282 287 N CA -0.035 52.689 53.050 -0.543 0.000 0.877 287 N CB 1.247 39.047 38.487 -1.145 0.000 1.184 287 N HN -0.001 nan 8.380 nan 0.000 0.510 288 D N 1.005 121.268 120.400 -0.228 0.000 2.689 288 D HA -0.212 4.429 4.640 0.002 0.000 0.237 288 D C -0.196 176.046 176.300 -0.097 0.000 1.148 288 D CA 0.778 54.702 54.000 -0.127 0.000 0.656 288 D CB -0.998 39.748 40.800 -0.089 0.000 1.050 288 D HN 0.280 nan 8.370 nan 0.000 0.426 289 M N 0.407 119.945 119.600 -0.104 0.000 2.456 289 M HA 0.464 4.945 4.480 0.002 0.000 0.324 289 M C -0.732 175.557 176.300 -0.019 0.000 1.124 289 M CA -0.651 54.638 55.300 -0.019 0.000 0.959 289 M CB 1.748 34.397 32.600 0.082 0.000 1.692 289 M HN 0.064 nan 8.290 nan 0.000 0.444 290 I N 4.588 125.130 120.570 -0.046 0.000 2.416 290 I HA 0.208 4.379 4.170 0.002 0.000 0.288 290 I C -0.866 175.124 176.117 -0.210 0.000 1.051 290 I CA -0.664 60.550 61.300 -0.144 0.000 1.375 290 I CB 0.824 38.706 38.000 -0.197 0.000 1.407 290 I HN 0.501 nan 8.210 nan 0.000 0.516 291 L N 7.971 129.066 121.223 -0.214 0.000 2.277 291 L HA 0.323 4.664 4.340 0.002 0.000 0.284 291 L C -0.356 176.335 176.870 -0.298 0.000 1.028 291 L CA -0.257 54.473 54.840 -0.183 0.000 0.835 291 L CB 0.437 42.463 42.059 -0.056 0.000 1.215 291 L HN 0.475 nan 8.230 nan 0.000 0.425 292 H N 4.151 122.929 119.070 -0.488 0.000 2.580 292 H HA 0.524 5.082 4.556 0.002 0.000 0.322 292 H C -1.129 174.110 175.328 -0.147 0.000 1.082 292 H CA -0.437 55.345 56.048 -0.443 0.000 1.383 292 H CB 1.200 30.500 29.762 -0.770 0.000 1.450 292 H HN 0.618 nan 8.280 nan 0.000 0.505 293 L N 6.327 127.237 121.223 -0.522 0.000 2.287 293 L HA 0.243 4.584 4.340 0.002 0.000 0.287 293 L C -1.235 175.440 176.870 -0.325 0.000 1.022 293 L CA -0.579 54.098 54.840 -0.272 0.000 0.814 293 L CB 0.875 42.854 42.059 -0.133 0.000 1.217 293 L HN 0.776 nan 8.230 nan 0.000 0.420 294 H N 4.513 123.459 119.070 -0.206 0.000 2.552 294 H HA 0.272 4.829 4.556 0.002 0.000 0.311 294 H C 0.283 175.460 175.328 -0.252 0.000 1.071 294 H CA -0.553 55.304 56.048 -0.318 0.000 1.307 294 H CB 0.987 30.662 29.762 -0.144 0.000 1.416 294 H HN 0.781 nan 8.280 nan 0.000 0.464 295 R N 3.337 123.684 120.500 -0.256 0.000 2.500 295 R HA 0.183 4.524 4.340 0.002 0.000 0.212 295 R C 0.468 176.807 176.300 0.065 0.000 1.330 295 R CA 0.302 56.383 56.100 -0.032 0.000 1.262 295 R CB -0.730 29.520 30.300 -0.085 0.000 0.998 295 R HN 0.415 nan 8.270 nan 0.000 0.484 296 A N 1.066 124.052 122.820 0.277 0.000 2.583 296 A HA 0.312 4.633 4.320 0.002 0.000 0.249 296 A C 1.672 179.277 177.584 0.037 0.000 1.035 296 A CA 0.737 52.851 52.037 0.127 0.000 0.777 296 A CB -0.691 18.281 19.000 -0.046 0.000 0.942 296 A HN 0.810 nan 8.150 nan 0.000 0.516 297 G N 2.547 111.342 108.800 -0.007 0.000 2.241 297 G HA2 -0.384 3.578 3.960 0.002 0.000 0.244 297 G HA3 -0.384 3.578 3.960 0.002 0.000 0.244 297 G C 1.126 175.950 174.900 -0.126 0.000 0.998 297 G CA 1.120 46.202 45.100 -0.031 0.000 0.621 297 G HN 1.154 nan 8.290 nan 0.000 0.519 298 N N 1.282 119.892 118.700 -0.150 0.000 2.037 298 N HA -0.119 4.622 4.740 0.002 0.000 0.196 298 N C 2.118 177.159 175.510 -0.782 0.000 1.034 298 N CA 2.596 55.403 53.050 -0.405 0.000 0.861 298 N CB -0.544 37.858 38.487 -0.142 0.000 1.039 298 N HN 0.383 nan 8.380 nan 0.000 0.427 299 S N -1.308 114.136 115.700 -0.426 0.000 2.571 299 S HA -0.090 4.381 4.470 0.002 0.000 0.245 299 S C 1.545 175.965 174.600 -0.299 0.000 0.976 299 S CA 0.994 58.993 58.200 -0.335 0.000 0.954 299 S CB -0.622 62.453 63.200 -0.208 0.000 0.756 299 S HN 0.489 nan 8.310 nan 0.000 0.535 300 T N 0.601 114.943 114.554 -0.353 0.000 3.072 300 T HA -0.047 4.304 4.350 0.002 0.000 0.266 300 T C 0.847 175.514 174.700 -0.055 0.000 1.127 300 T CA 0.947 62.956 62.100 -0.151 0.000 1.107 300 T CB -0.098 68.742 68.868 -0.047 0.000 0.910 300 T HN 0.800 nan 8.240 nan 0.000 0.513 301 Y N -1.861 118.459 120.300 0.033 0.000 2.795 301 Y HA 0.451 5.002 4.550 0.002 0.000 0.274 301 Y C 1.579 177.507 175.900 0.048 0.000 1.035 301 Y CA -0.062 58.062 58.100 0.040 0.000 1.252 301 Y CB -0.271 38.193 38.460 0.007 0.000 1.399 301 Y HN 0.132 nan 8.280 nan 0.000 0.579 302 S N -0.908 114.691 115.700 -0.168 0.000 2.539 302 S HA 0.266 4.737 4.470 0.002 0.000 0.221 302 S C 1.593 176.208 174.600 0.024 0.000 0.987 302 S CA -0.049 58.158 58.200 0.013 0.000 0.929 302 S CB 0.279 63.442 63.200 -0.062 0.000 0.832 302 S HN 0.239 nan 8.310 nan 0.000 0.492 303 R N 1.673 122.168 120.500 -0.008 0.000 2.052 303 R HA 0.258 4.599 4.340 0.002 0.000 0.224 303 R C 0.421 176.757 176.300 0.059 0.000 1.149 303 R CA 1.276 57.382 56.100 0.009 0.000 0.962 303 R CB -0.506 29.781 30.300 -0.022 0.000 0.856 303 R HN 0.324 nan 8.270 nan 0.000 0.433 304 Q N 0.892 120.742 119.800 0.083 0.000 2.327 304 Q HA 0.034 4.375 4.340 0.002 0.000 0.254 304 Q C 0.267 176.345 176.000 0.131 0.000 0.952 304 Q CA 0.286 56.151 55.803 0.103 0.000 0.884 304 Q CB 1.116 29.925 28.738 0.118 0.000 1.224 304 Q HN 0.201 nan 8.270 nan 0.000 0.422 305 K N 1.977 122.447 120.400 0.118 0.000 2.365 305 K HA -0.060 4.261 4.320 0.002 0.000 0.197 305 K C 1.056 177.740 176.600 0.139 0.000 1.042 305 K CA 0.734 57.100 56.287 0.131 0.000 0.987 305 K CB 0.403 32.966 32.500 0.105 0.000 0.779 305 K HN 0.576 nan 8.250 nan 0.000 0.484 306 N N -0.921 117.864 118.700 0.141 0.000 2.409 306 N HA -0.097 4.645 4.740 0.002 0.000 0.174 306 N C -0.019 175.642 175.510 0.252 0.000 1.037 306 N CA 0.589 53.730 53.050 0.152 0.000 0.898 306 N CB 0.098 38.653 38.487 0.113 0.000 1.010 306 N HN 0.124 nan 8.380 nan 0.000 0.445 307 H N -1.291 117.870 119.070 0.152 0.000 2.961 307 H HA 0.585 5.142 4.556 0.002 0.000 0.371 307 H C 0.276 175.760 175.328 0.260 0.000 1.190 307 H CA 0.646 56.822 56.048 0.213 0.000 1.138 307 H CB 1.747 31.621 29.762 0.186 0.000 1.816 307 H HN 0.363 nan 8.280 nan 0.000 0.551 308 G N 1.631 110.342 108.800 -0.148 0.000 2.418 308 G HA2 -0.081 3.880 3.960 0.002 0.000 0.206 308 G HA3 -0.081 3.880 3.960 0.002 0.000 0.206 308 G C -1.267 173.722 174.900 0.148 0.000 1.202 308 G CA -0.274 44.846 45.100 0.034 0.000 1.061 308 G HN 0.643 nan 8.290 nan 0.000 0.563 309 M N 1.150 120.851 119.600 0.168 0.000 2.327 309 M HA 0.367 4.848 4.480 0.002 0.000 0.298 309 M C -0.078 176.327 176.300 0.175 0.000 1.065 309 M CA -0.789 54.574 55.300 0.104 0.000 0.916 309 M CB 2.119 34.659 32.600 -0.099 0.000 1.630 309 M HN 0.636 nan 8.290 nan 0.000 0.442 310 N N 1.294 120.057 118.700 0.103 0.000 2.508 310 N HA 0.061 4.802 4.740 0.002 0.000 0.264 310 N C 0.285 175.840 175.510 0.076 0.000 1.216 310 N CA 0.170 53.311 53.050 0.153 0.000 0.943 310 N CB 0.881 39.476 38.487 0.180 0.000 1.113 310 N HN 0.687 nan 8.380 nan 0.000 0.447 311 F N 4.068 123.957 119.950 -0.102 0.000 2.202 311 F HA -0.144 4.384 4.527 0.002 0.000 0.301 311 F C 2.329 177.853 175.800 -0.461 0.000 1.082 311 F CA 1.532 59.310 58.000 -0.370 0.000 1.313 311 F CB -0.010 38.548 39.000 -0.735 0.000 1.024 311 F HN 0.682 nan 8.300 nan 0.000 0.495 312 R N -0.666 119.608 120.500 -0.377 0.000 2.152 312 R HA -0.093 4.248 4.340 0.002 0.000 0.232 312 R C 1.844 177.911 176.300 -0.389 0.000 1.117 312 R CA 1.627 57.557 56.100 -0.282 0.000 0.981 312 R CB -1.403 28.993 30.300 0.161 0.000 0.870 312 R HN 0.291 nan 8.270 nan 0.000 0.451 313 V N 1.697 121.337 119.914 -0.457 0.000 2.427 313 V HA -0.182 3.939 4.120 0.002 0.000 0.248 313 V C 2.416 177.864 176.094 -1.078 0.000 1.051 313 V CA 1.275 63.126 62.300 -0.749 0.000 1.048 313 V CB -0.284 31.046 31.823 -0.823 0.000 0.666 313 V HN 0.277 nan 8.190 nan 0.000 0.456 314 I N -0.594 119.464 120.570 -0.854 0.000 2.226 314 I HA -0.225 3.946 4.170 0.002 0.000 0.245 314 I C 2.640 178.408 176.117 -0.582 0.000 1.100 314 I CA 1.366 62.278 61.300 -0.646 0.000 1.374 314 I CB -1.599 36.163 38.000 -0.398 0.000 1.057 314 I HN 0.364 nan 8.210 nan 0.000 0.413 315 C N 1.052 119.878 119.300 -0.790 0.000 2.413 315 C HA -0.174 4.287 4.460 0.002 0.000 0.276 315 C C 2.844 177.708 174.990 -0.210 0.000 1.248 315 C CA 0.846 59.539 59.018 -0.542 0.000 1.742 315 C CB -0.890 26.547 27.740 -0.505 0.000 2.017 315 C HN 0.470 nan 8.230 nan 0.000 0.481 316 K N -0.716 119.583 120.400 -0.169 0.000 2.057 316 K HA -0.140 4.181 4.320 0.002 0.000 0.206 316 K C 1.932 178.614 176.600 0.136 0.000 1.050 316 K CA 1.456 57.806 56.287 0.105 0.000 0.935 316 K CB -0.201 32.252 32.500 -0.078 0.000 0.715 316 K HN 0.533 nan 8.250 nan 0.000 0.439 317 W N 0.528 121.717 121.300 -0.185 0.000 2.388 317 W HA -0.045 4.616 4.660 0.002 0.000 0.294 317 W C 1.862 178.242 176.519 -0.231 0.000 1.212 317 W CA 0.586 57.765 57.345 -0.276 0.000 1.271 317 W CB -0.502 28.732 29.460 -0.376 0.000 1.126 317 W HN 0.075 nan 8.180 nan 0.000 0.535 318 M N -0.590 119.028 119.600 0.030 0.000 2.419 318 M HA -0.015 4.466 4.480 0.002 0.000 0.264 318 M C 2.023 178.289 176.300 -0.056 0.000 1.082 318 M CA 0.946 56.234 55.300 -0.020 0.000 1.119 318 M CB -1.093 31.479 32.600 -0.045 0.000 1.398 318 M HN 0.005 nan 8.290 nan 0.000 0.453 319 R N 0.279 120.730 120.500 -0.081 0.000 2.073 319 R HA -0.004 4.338 4.340 0.002 0.000 0.229 319 R C 2.040 178.274 176.300 -0.110 0.000 1.120 319 R CA 1.119 57.107 56.100 -0.188 0.000 0.967 319 R CB -0.079 29.952 30.300 -0.448 0.000 0.862 319 R HN 0.317 nan 8.270 nan 0.000 0.436 320 M N -0.140 119.451 119.600 -0.016 0.000 2.086 320 M HA -0.139 4.343 4.480 0.002 0.000 0.261 320 M C 2.479 178.810 176.300 0.051 0.000 1.067 320 M CA 1.948 57.219 55.300 -0.048 0.000 1.116 320 M CB -0.357 31.997 32.600 -0.410 0.000 1.348 320 M HN 0.185 nan 8.290 nan 0.000 0.407 321 A N -0.222 122.617 122.820 0.032 0.000 1.917 321 A HA 0.006 4.327 4.320 0.002 0.000 0.219 321 A C 1.956 179.577 177.584 0.061 0.000 1.182 321 A CA 1.973 54.056 52.037 0.078 0.000 0.633 321 A CB -0.957 18.067 19.000 0.039 0.000 0.819 321 A HN 0.717 nan 8.150 nan 0.000 0.448 322 G N -3.225 105.584 108.800 0.014 0.000 2.198 322 G HA2 -0.037 3.924 3.960 0.002 0.000 0.156 322 G HA3 -0.037 3.924 3.960 0.002 0.000 0.156 322 G C 0.122 175.009 174.900 -0.022 0.000 1.012 322 G CA -0.015 45.085 45.100 0.001 0.000 0.692 322 G HN 0.712 nan 8.290 nan 0.000 0.492 323 V N 1.154 121.046 119.914 -0.036 0.000 2.843 323 V HA 0.245 4.366 4.120 0.002 0.000 0.305 323 V C 1.209 177.258 176.094 -0.075 0.000 1.065 323 V CA 0.942 63.208 62.300 -0.057 0.000 1.116 323 V CB 1.329 33.116 31.823 -0.060 0.000 0.968 323 V HN 0.297 nan 8.190 nan 0.000 0.487 324 D N 0.772 121.116 120.400 -0.093 0.000 2.324 324 D HA 0.133 4.774 4.640 0.002 0.000 0.212 324 D C 0.481 176.832 176.300 0.084 0.000 0.984 324 D CA 0.895 54.859 54.000 -0.061 0.000 0.885 324 D CB 0.266 40.983 40.800 -0.139 0.000 0.996 324 D HN 0.718 nan 8.370 nan 0.000 0.505 325 H N -0.812 118.158 119.070 -0.168 0.000 2.821 325 H HA 0.633 5.190 4.556 0.002 0.000 0.373 325 H C -0.862 174.302 175.328 -0.274 0.000 1.165 325 H CA -0.807 55.127 56.048 -0.189 0.000 1.154 325 H CB 3.109 32.793 29.762 -0.130 0.000 1.765 325 H HN -0.146 nan 8.280 nan 0.000 0.549 326 I N 1.547 122.073 120.570 -0.073 0.000 2.722 326 I HA 0.117 4.288 4.170 0.002 0.000 0.292 326 I C -0.735 175.405 176.117 0.039 0.000 1.267 326 I CA -0.486 60.782 61.300 -0.053 0.000 1.036 326 I CB 1.887 39.874 38.000 -0.021 0.000 1.281 326 I HN 0.708 nan 8.210 nan 0.000 0.423 327 H N 6.211 125.205 119.070 -0.127 0.000 3.004 327 H HA 0.236 4.793 4.556 0.002 0.000 0.316 327 H C 0.250 175.529 175.328 -0.081 0.000 1.014 327 H CA 0.414 56.385 56.048 -0.129 0.000 1.454 327 H CB 1.177 30.795 29.762 -0.240 0.000 1.472 327 H HN 0.674 nan 8.280 nan 0.000 0.571 328 A N 3.294 126.123 122.820 0.014 0.000 2.603 328 A HA 0.407 4.728 4.320 0.002 0.000 0.277 328 A C 0.929 178.655 177.584 0.237 0.000 1.158 328 A CA 0.255 52.370 52.037 0.129 0.000 0.962 328 A CB 0.379 19.377 19.000 -0.004 0.000 1.189 328 A HN 0.976 nan 8.150 nan 0.000 0.552 329 G N -0.201 108.643 108.800 0.073 0.000 2.705 329 G HA2 0.223 4.184 3.960 0.002 0.000 0.686 329 G HA3 0.223 4.184 3.960 0.002 0.000 0.686 329 G C -0.205 174.746 174.900 0.085 0.000 1.285 329 G CA -0.241 44.896 45.100 0.062 0.000 0.800 329 G HN 1.608 nan 8.290 nan 0.000 0.611 330 T N -0.831 113.709 114.554 -0.023 0.000 2.771 330 T HA 0.629 4.980 4.350 0.002 0.000 0.281 330 T C 1.399 176.044 174.700 -0.092 0.000 0.982 330 T CA 0.015 62.081 62.100 -0.057 0.000 0.978 330 T CB 1.909 70.715 68.868 -0.104 0.000 0.930 330 T HN 1.190 nan 8.240 nan 0.000 0.447 331 V N 3.093 122.916 119.914 -0.152 0.000 2.358 331 V HA -0.108 4.014 4.120 0.002 0.000 0.246 331 V C 2.456 178.434 176.094 -0.194 0.000 1.047 331 V CA 1.944 64.081 62.300 -0.272 0.000 1.035 331 V CB -0.454 30.977 31.823 -0.653 0.000 0.658 331 V HN 0.947 nan 8.190 nan 0.000 0.452 332 V N -1.374 118.470 119.914 -0.116 0.000 3.499 332 V HA 0.514 4.636 4.120 0.002 0.000 0.308 332 V C 0.997 177.131 176.094 0.066 0.000 1.319 332 V CA 0.308 62.601 62.300 -0.012 0.000 1.194 332 V CB -0.881 30.956 31.823 0.022 0.000 1.072 332 V HN 0.270 nan 8.190 nan 0.000 0.426 333 G N 1.513 110.311 108.800 -0.003 0.000 2.494 333 G HA2 0.296 4.257 3.960 0.002 0.000 0.270 333 G HA3 0.296 4.257 3.960 0.002 0.000 0.270 333 G C 0.651 175.459 174.900 -0.153 0.000 1.423 333 G CA -0.078 44.996 45.100 -0.043 0.000 1.055 333 G HN 0.565 nan 8.290 nan 0.000 0.536 334 K N -1.202 118.905 120.400 -0.489 0.000 2.444 334 K HA 0.209 4.530 4.320 0.002 0.000 0.193 334 K C 0.078 176.462 176.600 -0.360 0.000 1.024 334 K CA -0.041 55.786 56.287 -0.766 0.000 1.077 334 K CB -0.014 31.836 32.500 -1.084 0.000 0.833 334 K HN 0.062 nan 8.250 nan 0.000 0.517 335 L N 1.921 123.005 121.223 -0.232 0.000 2.334 335 L HA 0.346 4.688 4.340 0.002 0.000 0.270 335 L C 0.135 176.937 176.870 -0.112 0.000 1.018 335 L CA -0.980 53.760 54.840 -0.166 0.000 0.811 335 L CB 1.071 43.039 42.059 -0.150 0.000 1.271 335 L HN 0.121 nan 8.230 nan 0.000 0.443 336 E N 1.072 121.215 120.200 -0.096 0.000 2.568 336 E HA 0.336 4.687 4.350 0.002 0.000 0.262 336 E C 0.039 176.615 176.600 -0.039 0.000 0.961 336 E CA 0.752 57.120 56.400 -0.055 0.000 0.945 336 E CB 0.444 30.117 29.700 -0.044 0.000 0.924 336 E HN 0.741 nan 8.360 nan 0.000 0.467 337 G N 4.012 112.792 108.800 -0.034 0.000 3.288 337 G HA2 0.118 4.079 3.960 0.002 0.000 0.285 337 G HA3 0.118 4.079 3.960 0.002 0.000 0.285 337 G C -1.391 173.445 174.900 -0.107 0.000 3.680 337 G CA -0.542 44.527 45.100 -0.052 0.000 0.508 337 G HN 0.641 nan 8.290 nan 0.000 0.300 338 D N 3.377 123.716 120.400 -0.101 0.000 2.383 338 D HA 0.352 4.993 4.640 0.002 0.000 0.252 338 D C -0.024 176.160 176.300 -0.193 0.000 1.166 338 D CA -1.556 52.371 54.000 -0.123 0.000 0.879 338 D CB 1.912 42.661 40.800 -0.084 0.000 1.164 338 D HN 0.138 nan 8.370 nan 0.000 0.462 339 P HA -0.211 nan 4.420 nan 0.000 0.216 339 P C 1.236 178.437 177.300 -0.164 0.000 1.153 339 P CA 1.220 64.170 63.100 -0.250 0.000 0.858 339 P CB 0.150 31.715 31.700 -0.226 0.000 0.789 340 I N -0.687 119.810 120.570 -0.122 0.000 2.286 340 I HA -0.146 4.025 4.170 0.002 0.000 0.245 340 I C 2.602 178.602 176.117 -0.195 0.000 1.104 340 I CA 1.113 62.344 61.300 -0.115 0.000 1.397 340 I CB -1.179 36.781 38.000 -0.067 0.000 1.072 340 I HN -0.177 nan 8.210 nan 0.000 0.417 341 I N 0.664 121.086 120.570 -0.246 0.000 2.286 341 I HA -0.229 3.943 4.170 0.002 0.000 0.248 341 I C 2.361 177.970 176.117 -0.847 0.000 1.115 341 I CA 1.624 62.676 61.300 -0.413 0.000 1.392 341 I CB -1.728 36.081 38.000 -0.318 0.000 1.065 341 I HN 0.277 nan 8.210 nan 0.000 0.418 342 T N 0.350 114.520 114.554 -0.640 0.000 2.857 342 T HA -0.149 4.202 4.350 0.002 0.000 0.266 342 T C 2.044 176.592 174.700 -0.254 0.000 1.048 342 T CA 0.836 62.606 62.100 -0.549 0.000 1.139 342 T CB -0.230 68.496 68.868 -0.238 0.000 0.874 342 T HN 0.275 nan 8.240 nan 0.000 0.455 343 R N 0.862 121.221 120.500 -0.235 0.000 2.127 343 R HA -0.092 4.249 4.340 0.002 0.000 0.238 343 R C 2.575 178.873 176.300 -0.002 0.000 1.134 343 R CA 1.527 57.551 56.100 -0.126 0.000 0.975 343 R CB -0.634 29.599 30.300 -0.112 0.000 0.865 343 R HN 0.467 nan 8.270 nan 0.000 0.447 344 G N -0.194 108.561 108.800 -0.075 0.000 2.403 344 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 344 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 344 G C 1.375 176.434 174.900 0.264 0.000 1.154 344 G CA 0.265 45.388 45.100 0.038 0.000 0.784 344 G HN 0.311 nan 8.290 nan 0.000 0.538 345 F N -0.508 119.561 119.950 0.199 0.000 2.102 345 F HA -0.101 4.427 4.527 0.002 0.000 0.298 345 F C 2.583 178.520 175.800 0.229 0.000 1.105 345 F CA 0.635 58.777 58.000 0.237 0.000 1.239 345 F CB -0.285 38.946 39.000 0.385 0.000 0.991 345 F HN 0.049 nan 8.300 nan 0.000 0.474 346 Y N 0.910 121.361 120.300 0.253 0.000 2.181 346 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 346 Y C 2.243 178.200 175.900 0.095 0.000 1.146 346 Y CA 1.039 59.220 58.100 0.136 0.000 1.164 346 Y CB -0.818 37.696 38.460 0.090 0.000 0.982 346 Y HN -0.038 nan 8.280 nan 0.000 0.515 347 K N -0.812 119.745 120.400 0.263 0.000 2.057 347 K HA -0.143 4.178 4.320 0.002 0.000 0.207 347 K C 2.015 178.728 176.600 0.189 0.000 1.049 347 K CA 1.847 58.241 56.287 0.179 0.000 0.931 347 K CB -0.510 32.076 32.500 0.144 0.000 0.714 347 K HN 0.231 nan 8.250 nan 0.000 0.440 348 T N 2.103 116.791 114.554 0.224 0.000 2.720 348 T HA -0.125 4.226 4.350 0.002 0.000 0.268 348 T C 1.862 176.671 174.700 0.182 0.000 1.037 348 T CA 1.237 63.513 62.100 0.294 0.000 1.144 348 T CB -0.168 68.837 68.868 0.229 0.000 0.864 348 T HN 0.125 nan 8.240 nan 0.000 0.444 349 L N -0.460 120.771 121.223 0.015 0.000 2.179 349 L HA 0.060 4.401 4.340 0.002 0.000 0.208 349 L C 2.138 178.879 176.870 -0.214 0.000 1.096 349 L CA 0.449 55.190 54.840 -0.165 0.000 0.779 349 L CB -0.318 41.645 42.059 -0.159 0.000 0.922 349 L HN 0.180 nan 8.230 nan 0.000 0.443 350 L N -0.926 120.243 121.223 -0.088 0.000 2.189 350 L HA 0.119 4.460 4.340 0.002 0.000 0.199 350 L C 0.795 177.635 176.870 -0.050 0.000 1.074 350 L CA 0.780 55.581 54.840 -0.065 0.000 0.783 350 L CB -0.491 41.578 42.059 0.016 0.000 0.955 350 L HN -0.000 nan 8.230 nan 0.000 0.460 351 L N 1.326 122.569 121.223 0.032 0.000 2.483 351 L HA 0.057 4.398 4.340 0.002 0.000 0.275 351 L C -1.178 175.765 176.870 0.121 0.000 1.220 351 L CA -0.251 54.640 54.840 0.087 0.000 0.833 351 L CB -0.419 41.724 42.059 0.140 0.000 1.102 351 L HN 0.083 nan 8.230 nan 0.000 0.490 352 P HA -0.023 nan 4.420 nan 0.000 0.234 352 P C -0.129 177.331 177.300 0.266 0.000 1.175 352 P CA 0.572 63.777 63.100 0.175 0.000 0.801 352 P CB 0.701 32.461 31.700 0.099 0.000 0.891 353 K N -0.094 120.432 120.400 0.211 0.000 2.422 353 K HA 0.488 4.809 4.320 0.002 0.000 0.251 353 K C -1.762 174.924 176.600 0.144 0.000 0.933 353 K CA -0.886 55.490 56.287 0.148 0.000 0.798 353 K CB 1.646 34.199 32.500 0.089 0.000 1.238 353 K HN -0.221 nan 8.250 nan 0.000 0.428 354 L N 3.062 124.336 121.223 0.085 0.000 2.341 354 L HA 0.419 4.760 4.340 0.002 0.000 0.278 354 L C -0.883 176.010 176.870 0.039 0.000 1.005 354 L CA -0.144 54.739 54.840 0.073 0.000 0.818 354 L CB 1.776 43.858 42.059 0.039 0.000 1.259 354 L HN 0.672 nan 8.230 nan 0.000 0.418 355 E N 2.992 123.212 120.200 0.033 0.000 2.183 355 E HA 0.383 4.735 4.350 0.002 0.000 0.271 355 E C -0.674 175.915 176.600 -0.017 0.000 0.919 355 E CA -1.009 55.397 56.400 0.010 0.000 0.781 355 E CB 1.915 31.617 29.700 0.004 0.000 1.140 355 E HN 0.338 nan 8.360 nan 0.000 0.402 356 R N 2.868 123.352 120.500 -0.028 0.000 2.538 356 R HA -0.018 4.323 4.340 0.002 0.000 0.282 356 R C -0.527 175.686 176.300 -0.144 0.000 1.009 356 R CA 0.500 56.547 56.100 -0.088 0.000 1.063 356 R CB 0.254 30.508 30.300 -0.077 0.000 0.945 356 R HN 0.460 nan 8.270 nan 0.000 0.414 357 N N 5.823 124.387 118.700 -0.228 0.000 2.599 357 N HA 0.031 4.772 4.740 0.002 0.000 0.283 357 N C 0.324 175.597 175.510 -0.396 0.000 1.160 357 N CA -0.443 52.460 53.050 -0.245 0.000 0.869 357 N CB 1.013 39.408 38.487 -0.153 0.000 1.448 357 N HN 0.467 nan 8.380 nan 0.000 0.535 358 L N 2.053 122.969 121.223 -0.512 0.000 2.131 358 L HA -0.085 4.256 4.340 0.002 0.000 0.210 358 L C 2.193 178.849 176.870 -0.358 0.000 1.092 358 L CA 1.458 55.847 54.840 -0.752 0.000 0.759 358 L CB -0.749 40.588 42.059 -1.203 0.000 0.903 358 L HN 0.657 nan 8.230 nan 0.000 0.435 359 Q N -0.120 119.567 119.800 -0.189 0.000 2.119 359 Q HA -0.183 4.159 4.340 0.002 0.000 0.201 359 Q C 1.839 177.789 176.000 -0.083 0.000 0.972 359 Q CA 1.220 56.991 55.803 -0.053 0.000 0.847 359 Q CB 0.129 28.845 28.738 -0.038 0.000 0.903 359 Q HN 0.618 nan 8.270 nan 0.000 0.433 360 E N -1.219 118.896 120.200 -0.142 0.000 2.371 360 E HA 0.020 4.371 4.350 0.002 0.000 0.194 360 E C 0.891 177.405 176.600 -0.143 0.000 1.012 360 E CA 0.411 56.730 56.400 -0.136 0.000 0.860 360 E CB 0.400 30.032 29.700 -0.114 0.000 0.811 360 E HN 0.506 nan 8.360 nan 0.000 0.502 361 G N 1.036 109.691 108.800 -0.241 0.000 2.175 361 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 361 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 361 G C -0.150 174.576 174.900 -0.291 0.000 0.982 361 G CA -0.290 44.659 45.100 -0.251 0.000 0.641 361 G HN 0.051 nan 8.290 nan 0.000 0.527 362 L N 1.107 122.149 121.223 -0.303 0.000 2.295 362 L HA 0.612 4.953 4.340 0.002 0.000 0.288 362 L C 1.079 177.741 176.870 -0.347 0.000 1.079 362 L CA -0.244 54.499 54.840 -0.162 0.000 0.830 362 L CB 0.252 42.270 42.059 -0.070 0.000 1.200 362 L HN 0.077 nan 8.230 nan 0.000 0.438 363 F N 2.060 121.843 119.950 -0.278 0.000 2.743 363 F HA 0.211 4.739 4.527 0.002 0.000 0.297 363 F C 0.443 175.904 175.800 -0.566 0.000 1.131 363 F CA 0.087 57.783 58.000 -0.508 0.000 1.426 363 F CB -0.075 38.440 39.000 -0.809 0.000 1.116 363 F HN 0.186 nan 8.300 nan 0.000 0.583 364 F N -0.808 119.215 119.950 0.123 0.000 2.593 364 F HA 0.389 4.917 4.527 0.002 0.000 0.320 364 F C -0.067 175.739 175.800 0.009 0.000 1.060 364 F CA -1.608 56.443 58.000 0.085 0.000 0.940 364 F CB 0.707 39.749 39.000 0.071 0.000 1.268 364 F HN -0.404 nan 8.300 nan 0.000 0.475 365 D N 1.872 122.408 120.400 0.226 0.000 2.210 365 D HA 0.472 5.113 4.640 0.002 0.000 0.249 365 D C -0.801 175.529 176.300 0.051 0.000 1.062 365 D CA 0.103 54.159 54.000 0.095 0.000 0.891 365 D CB 1.626 42.469 40.800 0.071 0.000 1.186 365 D HN 0.469 nan 8.370 nan 0.000 0.432 366 M N 1.909 121.494 119.600 -0.026 0.000 2.234 366 M HA 0.129 4.610 4.480 0.002 0.000 0.267 366 M C -1.419 174.778 176.300 -0.173 0.000 1.022 366 M CA -0.609 54.605 55.300 -0.142 0.000 0.993 366 M CB 1.688 34.127 32.600 -0.267 0.000 1.836 366 M HN 0.074 nan 8.290 nan 0.000 0.479 367 E N 2.969 123.093 120.200 -0.126 0.000 2.338 367 E HA 0.040 4.392 4.350 0.002 0.000 0.272 367 E C -0.485 176.063 176.600 -0.087 0.000 1.029 367 E CA 0.251 56.624 56.400 -0.045 0.000 0.872 367 E CB 0.937 30.634 29.700 -0.004 0.000 1.015 367 E HN 0.816 nan 8.360 nan 0.000 0.417 368 W N 1.054 122.356 121.300 0.002 0.000 3.256 368 W HA 0.180 4.841 4.660 0.002 0.000 0.269 368 W C 0.929 177.444 176.519 -0.006 0.000 1.310 368 W CA 0.474 57.814 57.345 -0.010 0.000 1.673 368 W CB 0.308 29.761 29.460 -0.011 0.000 1.115 368 W HN 0.782 nan 8.180 nan 0.000 0.686 369 A N 0.315 123.261 122.820 0.209 0.000 2.783 369 A HA -0.310 4.011 4.320 0.002 0.000 0.292 369 A C 1.266 178.933 177.584 0.138 0.000 1.495 369 A CA 1.085 53.209 52.037 0.144 0.000 0.787 369 A CB -1.950 17.125 19.000 0.125 0.000 1.017 369 A HN 0.616 nan 8.150 nan 0.000 0.516 370 S N -3.132 112.652 115.700 0.139 0.000 3.380 370 S HA -0.222 4.249 4.470 0.002 0.000 0.300 370 S C 0.453 175.090 174.600 0.062 0.000 1.255 370 S CA 1.205 59.457 58.200 0.087 0.000 0.963 370 S CB -1.825 61.411 63.200 0.061 0.000 1.106 370 S HN 1.123 nan 8.310 nan 0.000 0.629 371 L N 1.380 122.657 121.223 0.090 0.000 2.483 371 L HA 0.172 4.513 4.340 0.002 0.000 0.276 371 L C 1.371 178.183 176.870 -0.096 0.000 1.213 371 L CA 0.113 54.961 54.840 0.013 0.000 0.843 371 L CB 0.255 42.341 42.059 0.044 0.000 1.107 371 L HN 0.266 nan 8.230 nan 0.000 0.487 372 R N 1.886 122.327 120.500 -0.099 0.000 2.827 372 R HA 0.099 4.440 4.340 0.002 0.000 0.269 372 R C -0.304 175.872 176.300 -0.208 0.000 1.048 372 R CA -0.135 55.896 56.100 -0.115 0.000 1.173 372 R CB 0.379 30.635 30.300 -0.073 0.000 1.070 372 R HN 0.479 nan 8.270 nan 0.000 0.498 373 K N 0.603 120.905 120.400 -0.165 0.000 2.144 373 K HA 0.265 4.586 4.320 0.002 0.000 0.270 373 K C -0.685 175.817 176.600 -0.163 0.000 1.005 373 K CA -0.557 55.609 56.287 -0.201 0.000 0.932 373 K CB 1.461 33.886 32.500 -0.126 0.000 1.021 373 K HN 0.151 nan 8.250 nan 0.000 0.462 374 V N 3.292 123.086 119.914 -0.199 0.000 2.472 374 V HA 0.184 4.305 4.120 0.002 0.000 0.290 374 V C -0.189 175.835 176.094 -0.116 0.000 1.037 374 V CA -0.803 61.412 62.300 -0.142 0.000 0.908 374 V CB 1.388 33.104 31.823 -0.179 0.000 0.985 374 V HN 0.714 nan 8.190 nan 0.000 0.454 375 M N 9.827 129.392 119.600 -0.058 0.000 2.193 375 M HA 0.382 4.864 4.480 0.002 0.000 0.342 375 M C -2.363 173.817 176.300 -0.201 0.000 1.413 375 M CA -1.879 53.350 55.300 -0.117 0.000 1.191 375 M CB 0.708 33.231 32.600 -0.129 0.000 1.633 375 M HN 0.338 nan 8.290 nan 0.000 0.458 376 P HA 0.123 nan 4.420 nan 0.000 0.272 376 P C -1.210 175.912 177.300 -0.296 0.000 1.223 376 P CA -0.243 62.620 63.100 -0.396 0.000 0.784 376 P CB 0.738 31.892 31.700 -0.909 0.000 0.923 377 V N 1.696 121.467 119.914 -0.238 0.000 2.483 377 V HA 0.510 4.632 4.120 0.002 0.000 0.297 377 V C 0.203 176.170 176.094 -0.211 0.000 1.027 377 V CA -0.870 61.305 62.300 -0.208 0.000 0.855 377 V CB 1.576 33.276 31.823 -0.206 0.000 0.995 377 V HN 0.701 nan 8.190 nan 0.000 0.424 378 A N 3.468 126.202 122.820 -0.144 0.000 2.252 378 A HA 0.810 5.131 4.320 0.002 0.000 0.309 378 A C 0.015 177.445 177.584 -0.256 0.000 1.285 378 A CA -0.256 51.707 52.037 -0.122 0.000 0.900 378 A CB 0.945 19.920 19.000 -0.042 0.000 1.157 378 A HN 0.844 nan 8.150 nan 0.000 0.536 379 S N 1.797 117.339 115.700 -0.262 0.000 2.614 379 S HA 0.729 5.200 4.470 0.002 0.000 0.275 379 S C -0.527 173.971 174.600 -0.170 0.000 1.161 379 S CA 0.307 58.352 58.200 -0.258 0.000 0.969 379 S CB 1.049 64.057 63.200 -0.319 0.000 1.059 379 S HN 2.459 nan 8.310 nan 0.000 0.482 380 G N 2.217 110.913 108.800 -0.174 0.000 2.789 380 G HA2 0.452 4.414 3.960 0.002 0.000 0.353 380 G HA3 0.452 4.414 3.960 0.002 0.000 0.353 380 G C 0.680 175.461 174.900 -0.197 0.000 1.220 380 G CA 0.130 45.133 45.100 -0.161 0.000 1.204 380 G HN 1.971 nan 8.290 nan 0.000 0.574 381 G N 0.543 109.242 108.800 -0.168 0.000 2.249 381 G HA2 -0.029 3.932 3.960 0.002 0.000 0.273 381 G HA3 -0.029 3.932 3.960 0.002 0.000 0.273 381 G C 0.629 175.562 174.900 0.055 0.000 1.036 381 G CA 1.215 46.252 45.100 -0.105 0.000 0.824 381 G HN 2.232 nan 8.290 nan 0.000 0.504 382 I N -2.538 118.005 120.570 -0.045 0.000 2.707 382 I HA 0.995 5.166 4.170 0.002 0.000 0.309 382 I C 0.047 176.271 176.117 0.178 0.000 1.001 382 I CA -1.419 59.849 61.300 -0.053 0.000 1.129 382 I CB 2.005 39.882 38.000 -0.205 0.000 1.308 382 I HN 0.349 nan 8.210 nan 0.000 0.466 383 H N 1.993 121.259 119.070 0.327 0.000 3.017 383 H HA 0.765 5.322 4.556 0.002 0.000 0.346 383 H C -1.040 174.415 175.328 0.212 0.000 1.286 383 H CA -0.941 55.231 56.048 0.208 0.000 1.120 383 H CB 0.710 30.347 29.762 -0.207 0.000 1.860 383 H HN 0.914 nan 8.280 nan 0.000 0.542 384 A N 0.233 123.157 122.820 0.173 0.000 2.520 384 A HA 0.474 4.795 4.320 0.002 0.000 0.245 384 A C 1.484 179.303 177.584 0.392 0.000 1.072 384 A CA 0.948 53.069 52.037 0.140 0.000 0.761 384 A CB -1.295 17.721 19.000 0.028 0.000 1.004 384 A HN 1.910 nan 8.150 nan 0.000 0.499 385 G N 1.197 110.188 108.800 0.318 0.000 2.480 385 G HA2 -0.169 3.792 3.960 0.002 0.000 0.193 385 G HA3 -0.169 3.792 3.960 0.002 0.000 0.193 385 G C 0.602 175.718 174.900 0.359 0.000 1.004 385 G CA 0.386 45.702 45.100 0.360 0.000 0.696 385 G HN 0.678 nan 8.290 nan 0.000 0.478 386 Q N -0.566 119.357 119.800 0.205 0.000 2.247 386 Q HA 0.364 4.706 4.340 0.002 0.000 0.211 386 Q C 2.167 178.181 176.000 0.023 0.000 0.861 386 Q CA 0.178 55.987 55.803 0.010 0.000 0.949 386 Q CB 0.219 28.898 28.738 -0.098 0.000 1.115 386 Q HN 0.395 nan 8.270 nan 0.000 0.507 387 M N 1.201 120.925 119.600 0.206 0.000 2.146 387 M HA -0.262 4.219 4.480 0.002 0.000 0.256 387 M C 1.779 178.196 176.300 0.195 0.000 1.075 387 M CA 2.250 57.675 55.300 0.209 0.000 1.082 387 M CB -0.286 32.437 32.600 0.206 0.000 1.355 387 M HN 0.448 nan 8.290 nan 0.000 0.402 388 H N -2.586 116.572 119.070 0.146 0.000 2.357 388 H HA -0.044 4.513 4.556 0.002 0.000 0.301 388 H C 1.795 177.254 175.328 0.218 0.000 1.082 388 H CA 1.372 57.553 56.048 0.222 0.000 1.342 388 H CB -0.781 29.103 29.762 0.203 0.000 1.389 388 H HN 0.544 nan 8.280 nan 0.000 0.511 389 Q N 0.858 120.410 119.800 -0.414 0.000 2.124 389 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 389 Q C 2.425 178.473 176.000 0.080 0.000 0.977 389 Q CA 1.321 56.995 55.803 -0.215 0.000 0.850 389 Q CB 0.006 28.644 28.738 -0.167 0.000 0.901 389 Q HN 0.513 nan 8.270 nan 0.000 0.429 390 L N 0.376 121.649 121.223 0.084 0.000 1.994 390 L HA -0.199 4.143 4.340 0.002 0.000 0.208 390 L C 2.351 179.291 176.870 0.118 0.000 1.071 390 L CA 0.794 55.706 54.840 0.121 0.000 0.745 390 L CB -0.567 41.551 42.059 0.099 0.000 0.892 390 L HN 0.272 nan 8.230 nan 0.000 0.431 391 I N -0.493 120.145 120.570 0.113 0.000 2.208 391 I HA -0.338 3.833 4.170 0.002 0.000 0.245 391 I C 2.593 178.805 176.117 0.159 0.000 1.097 391 I CA 1.677 63.021 61.300 0.073 0.000 1.363 391 I CB -1.583 36.354 38.000 -0.105 0.000 1.051 391 I HN 0.461 nan 8.210 nan 0.000 0.413 392 H N 0.573 119.752 119.070 0.181 0.000 2.293 392 H HA -0.224 4.334 4.556 0.002 0.000 0.300 392 H C 2.342 177.616 175.328 -0.089 0.000 1.082 392 H CA 2.151 58.230 56.048 0.052 0.000 1.308 392 H CB -0.101 29.541 29.762 -0.199 0.000 1.375 392 H HN 0.206 nan 8.280 nan 0.000 0.495 393 Y N 0.771 121.031 120.300 -0.066 0.000 2.130 393 Y HA -0.082 4.469 4.550 0.002 0.000 0.287 393 Y C 3.060 178.783 175.900 -0.295 0.000 1.124 393 Y CA 1.056 59.034 58.100 -0.203 0.000 1.118 393 Y CB -0.480 37.925 38.460 -0.092 0.000 0.994 393 Y HN 0.099 nan 8.280 nan 0.000 0.497 394 L N -1.424 119.765 121.223 -0.057 0.000 2.209 394 L HA 0.249 4.590 4.340 0.002 0.000 0.207 394 L C 1.329 178.172 176.870 -0.045 0.000 1.094 394 L CA 0.629 55.337 54.840 -0.220 0.000 0.790 394 L CB -1.044 41.006 42.059 -0.016 0.000 0.932 394 L HN 0.404 nan 8.230 nan 0.000 0.447 395 G N 0.475 109.281 108.800 0.010 0.000 2.582 395 G HA2 -0.269 3.692 3.960 0.002 0.000 0.222 395 G HA3 -0.269 3.692 3.960 0.002 0.000 0.222 395 G C 0.234 175.172 174.900 0.063 0.000 1.311 395 G CA 0.174 45.300 45.100 0.044 0.000 0.915 395 G HN 0.199 nan 8.290 nan 0.000 0.528 396 E N -0.537 119.700 120.200 0.060 0.000 2.060 396 E HA -0.006 4.345 4.350 0.002 0.000 0.189 396 E C 0.124 176.762 176.600 0.063 0.000 0.974 396 E CA 0.713 57.143 56.400 0.051 0.000 0.808 396 E CB 0.046 29.773 29.700 0.046 0.000 0.768 396 E HN 0.398 nan 8.360 nan 0.000 0.453 397 D N 1.443 121.889 120.400 0.078 0.000 2.422 397 D HA 0.181 4.823 4.640 0.002 0.000 0.227 397 D C -0.744 175.594 176.300 0.065 0.000 1.190 397 D CA 0.239 54.275 54.000 0.060 0.000 0.905 397 D CB 1.233 42.062 40.800 0.050 0.000 1.034 397 D HN -0.036 nan 8.370 nan 0.000 0.507 398 V N 1.891 121.828 119.914 0.038 0.000 3.216 398 V HA 0.182 4.303 4.120 0.002 0.000 0.273 398 V C -1.661 174.430 176.094 -0.005 0.000 1.664 398 V CA -0.739 61.571 62.300 0.018 0.000 1.021 398 V CB 2.308 34.221 31.823 0.149 0.000 1.250 398 V HN 0.063 nan 8.190 nan 0.000 0.463 399 V N 5.933 125.817 119.914 -0.051 0.000 2.328 399 V HA 0.482 4.603 4.120 0.002 0.000 0.278 399 V C -0.396 175.670 176.094 -0.046 0.000 1.021 399 V CA -0.551 61.741 62.300 -0.013 0.000 0.838 399 V CB 1.129 32.944 31.823 -0.013 0.000 0.999 399 V HN 0.615 nan 8.190 nan 0.000 0.447 400 L N 5.668 126.872 121.223 -0.033 0.000 2.315 400 L HA 0.383 4.725 4.340 0.002 0.000 0.283 400 L C 0.418 177.148 176.870 -0.232 0.000 1.089 400 L CA 0.525 55.261 54.840 -0.174 0.000 0.833 400 L CB 0.616 42.631 42.059 -0.074 0.000 1.170 400 L HN 0.637 nan 8.230 nan 0.000 0.442 401 Q N 4.081 123.655 119.800 -0.377 0.000 2.368 401 Q HA 0.419 4.760 4.340 0.002 0.000 0.263 401 Q C -1.339 174.431 176.000 -0.383 0.000 1.009 401 Q CA -0.269 55.376 55.803 -0.263 0.000 0.818 401 Q CB 1.319 29.943 28.738 -0.190 0.000 1.239 401 Q HN 0.364 nan 8.270 nan 0.000 0.464 402 F N 1.066 120.994 119.950 -0.036 0.000 2.308 402 F HA 0.340 4.869 4.527 0.003 0.000 0.370 402 F C 1.067 176.844 175.800 -0.039 0.000 1.100 402 F CA -0.574 57.399 58.000 -0.044 0.000 1.108 402 F CB 1.234 40.217 39.000 -0.027 0.000 1.293 402 F HN 0.681 nan 8.300 nan 0.000 0.478 403 G N 1.829 110.678 108.800 0.081 0.000 2.572 403 G HA2 0.035 3.996 3.960 0.002 0.000 0.214 403 G HA3 0.035 3.996 3.960 0.002 0.000 0.214 403 G C 1.736 176.676 174.900 0.066 0.000 1.246 403 G CA 0.597 45.730 45.100 0.055 0.000 0.835 403 G HN 0.758 nan 8.290 nan 0.000 0.551 404 G N 0.507 109.331 108.800 0.040 0.000 2.448 404 G HA2 0.160 4.121 3.960 0.002 0.000 0.218 404 G HA3 0.160 4.121 3.960 0.002 0.000 0.218 404 G C 1.616 176.520 174.900 0.005 0.000 1.135 404 G CA 1.164 46.291 45.100 0.046 0.000 0.784 404 G HN 0.661 nan 8.290 nan 0.000 0.543 405 G N -0.601 108.145 108.800 -0.090 0.000 2.708 405 G HA2 0.191 4.152 3.960 0.002 0.000 0.210 405 G HA3 0.191 4.152 3.960 0.002 0.000 0.210 405 G C 1.195 176.114 174.900 0.032 0.000 1.141 405 G CA 1.458 46.384 45.100 -0.290 0.000 0.788 405 G HN 0.394 nan 8.290 nan 0.000 0.531 406 T N -0.056 114.585 114.554 0.146 0.000 3.361 406 T HA 0.126 4.477 4.350 0.002 0.000 0.241 406 T C 2.235 177.054 174.700 0.198 0.000 0.998 406 T CA -0.166 62.035 62.100 0.167 0.000 1.215 406 T CB -0.051 68.882 68.868 0.108 0.000 1.196 406 T HN 0.105 nan 8.240 nan 0.000 0.376 407 I N 1.988 122.641 120.570 0.139 0.000 2.530 407 I HA -0.076 4.096 4.170 0.002 0.000 0.257 407 I C 2.354 178.575 176.117 0.173 0.000 1.179 407 I CA 1.218 62.588 61.300 0.117 0.000 1.440 407 I CB -0.352 37.688 38.000 0.066 0.000 1.087 407 I HN 0.340 nan 8.210 nan 0.000 0.440 408 G N -0.826 108.135 108.800 0.268 0.000 2.920 408 G HA2 -0.112 3.849 3.960 0.002 0.000 0.208 408 G HA3 -0.112 3.849 3.960 0.002 0.000 0.208 408 G C 0.651 175.735 174.900 0.308 0.000 1.159 408 G CA -0.167 45.128 45.100 0.324 0.000 0.784 408 G HN 0.322 nan 8.290 nan 0.000 0.535 409 H N 1.782 120.975 119.070 0.205 0.000 2.848 409 H HA 0.091 4.648 4.556 0.002 0.000 0.341 409 H C -1.038 174.285 175.328 -0.009 0.000 1.060 409 H CA -1.254 54.829 56.048 0.057 0.000 1.444 409 H CB 2.069 31.874 29.762 0.071 0.000 1.446 409 H HN 0.047 nan 8.280 nan 0.000 0.583 410 P HA -0.075 nan 4.420 nan 0.000 0.221 410 P C 0.341 177.731 177.300 0.149 0.000 1.150 410 P CA 0.731 63.856 63.100 0.042 0.000 0.800 410 P CB 0.553 32.193 31.700 -0.101 0.000 0.787 411 D N 0.002 120.628 120.400 0.377 0.000 2.328 411 D HA 0.262 4.903 4.640 0.002 0.000 0.226 411 D C 1.292 177.606 176.300 0.023 0.000 1.066 411 D CA 0.771 54.861 54.000 0.150 0.000 0.861 411 D CB 0.109 40.981 40.800 0.121 0.000 0.912 411 D HN 0.237 nan 8.370 nan 0.000 0.521 412 G N 0.056 108.891 108.800 0.058 0.000 2.525 412 G HA2 -0.202 3.759 3.960 0.002 0.000 0.685 412 G HA3 -0.202 3.759 3.960 0.002 0.000 0.685 412 G C 0.696 175.572 174.900 -0.039 0.000 1.290 412 G CA -0.506 44.593 45.100 -0.002 0.000 0.915 412 G HN 0.122 nan 8.290 nan 0.000 0.548 413 I N 0.198 120.748 120.570 -0.033 0.000 2.286 413 I HA -0.120 4.052 4.170 0.002 0.000 0.245 413 I C 2.964 179.024 176.117 -0.094 0.000 1.104 413 I CA 1.598 62.876 61.300 -0.038 0.000 1.397 413 I CB -0.320 37.664 38.000 -0.027 0.000 1.072 413 I HN 0.640 nan 8.210 nan 0.000 0.417 414 Q N 0.775 120.503 119.800 -0.120 0.000 2.096 414 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 414 Q C 2.464 178.358 176.000 -0.177 0.000 0.982 414 Q CA 1.958 57.673 55.803 -0.146 0.000 0.850 414 Q CB -0.215 28.436 28.738 -0.145 0.000 0.901 414 Q HN 0.601 nan 8.270 nan 0.000 0.422 415 A N 0.604 123.272 122.820 -0.253 0.000 1.855 415 A HA -0.112 4.209 4.320 0.002 0.000 0.215 415 A C 2.287 179.587 177.584 -0.472 0.000 1.191 415 A CA 1.637 53.431 52.037 -0.405 0.000 0.613 415 A CB -1.274 17.357 19.000 -0.615 0.000 0.829 415 A HN 0.504 nan 8.150 nan 0.000 0.442 416 G N -0.359 108.162 108.800 -0.466 0.000 2.469 416 G HA2 -0.089 3.872 3.960 0.002 0.000 0.219 416 G HA3 -0.089 3.872 3.960 0.002 0.000 0.219 416 G C 1.755 176.631 174.900 -0.040 0.000 1.150 416 G CA 1.794 46.844 45.100 -0.084 0.000 0.763 416 G HN 0.847 nan 8.290 nan 0.000 0.561 417 A N 0.038 122.813 122.820 -0.075 0.000 1.877 417 A HA -0.008 4.313 4.320 0.002 0.000 0.216 417 A C 2.534 180.071 177.584 -0.077 0.000 1.186 417 A CA 2.456 54.455 52.037 -0.063 0.000 0.620 417 A CB -1.006 17.956 19.000 -0.063 0.000 0.822 417 A HN 0.298 nan 8.150 nan 0.000 0.443 418 T N 0.375 114.872 114.554 -0.095 0.000 2.720 418 T HA -0.066 4.286 4.350 0.002 0.000 0.268 418 T C 2.197 176.861 174.700 -0.061 0.000 1.037 418 T CA 1.617 63.670 62.100 -0.079 0.000 1.144 418 T CB -0.482 68.332 68.868 -0.090 0.000 0.864 418 T HN 0.614 nan 8.240 nan 0.000 0.444 419 A N 2.645 125.433 122.820 -0.053 0.000 1.865 419 A HA -0.204 4.117 4.320 0.002 0.000 0.217 419 A C 2.271 179.820 177.584 -0.059 0.000 1.191 419 A CA 1.720 53.750 52.037 -0.012 0.000 0.623 419 A CB -0.703 18.345 19.000 0.079 0.000 0.826 419 A HN 0.436 nan 8.150 nan 0.000 0.444 420 N N -0.639 117.979 118.700 -0.137 0.000 2.120 420 N HA -0.172 4.569 4.740 0.002 0.000 0.188 420 N C 1.879 177.326 175.510 -0.104 0.000 1.024 420 N CA 1.621 54.517 53.050 -0.258 0.000 0.852 420 N CB -0.423 37.779 38.487 -0.476 0.000 1.003 420 N HN 0.472 nan 8.380 nan 0.000 0.424 421 R N 1.392 121.855 120.500 -0.062 0.000 2.081 421 R HA 0.014 4.356 4.340 0.002 0.000 0.235 421 R C 2.016 178.305 176.300 -0.018 0.000 1.131 421 R CA 0.979 57.063 56.100 -0.027 0.000 0.960 421 R CB -0.791 29.489 30.300 -0.033 0.000 0.856 421 R HN -0.004 nan 8.270 nan 0.000 0.436 422 V N 0.825 120.725 119.914 -0.023 0.000 2.307 422 V HA -0.172 3.949 4.120 0.002 0.000 0.245 422 V C 2.377 178.470 176.094 -0.001 0.000 1.045 422 V CA 1.923 64.216 62.300 -0.012 0.000 1.024 422 V CB -1.039 30.778 31.823 -0.011 0.000 0.651 422 V HN 0.527 nan 8.190 nan 0.000 0.449 423 A N -0.082 122.738 122.820 0.000 0.000 1.908 423 A HA -0.239 4.082 4.320 0.002 0.000 0.218 423 A C 2.180 179.781 177.584 0.029 0.000 1.181 423 A CA 2.310 54.360 52.037 0.021 0.000 0.627 423 A CB -0.634 18.382 19.000 0.026 0.000 0.818 423 A HN 0.462 nan 8.150 nan 0.000 0.445 424 L N -0.045 121.193 121.223 0.026 0.000 1.994 424 L HA -0.159 4.182 4.340 0.002 0.000 0.208 424 L C 2.197 179.074 176.870 0.011 0.000 1.071 424 L CA 2.605 57.467 54.840 0.037 0.000 0.745 424 L CB -0.833 41.258 42.059 0.054 0.000 0.892 424 L HN 0.529 nan 8.230 nan 0.000 0.431 425 E N -0.490 119.713 120.200 0.005 0.000 2.077 425 E HA -0.226 4.126 4.350 0.002 0.000 0.193 425 E C 2.161 178.757 176.600 -0.007 0.000 0.989 425 E CA 1.143 57.541 56.400 -0.002 0.000 0.800 425 E CB -0.329 29.370 29.700 -0.002 0.000 0.746 425 E HN 0.671 nan 8.360 nan 0.000 0.452 426 A N 1.068 123.888 122.820 -0.001 0.000 1.873 426 A HA -0.261 4.060 4.320 0.002 0.000 0.218 426 A C 2.137 179.716 177.584 -0.008 0.000 1.193 426 A CA 1.886 53.924 52.037 0.001 0.000 0.629 426 A CB -0.513 18.492 19.000 0.009 0.000 0.826 426 A HN 0.197 nan 8.150 nan 0.000 0.447 427 M N -0.410 119.183 119.600 -0.010 0.000 2.159 427 M HA -0.056 4.425 4.480 0.002 0.000 0.263 427 M C 1.701 177.921 176.300 -0.134 0.000 1.063 427 M CA 1.315 56.587 55.300 -0.048 0.000 1.110 427 M CB -0.404 32.182 32.600 -0.023 0.000 1.374 427 M HN 0.360 nan 8.290 nan 0.000 0.411 428 I N -0.456 120.054 120.570 -0.100 0.000 2.252 428 I HA -0.250 3.921 4.170 0.002 0.000 0.245 428 I C 2.318 178.392 176.117 -0.071 0.000 1.102 428 I CA 1.061 62.296 61.300 -0.109 0.000 1.385 428 I CB -1.363 36.605 38.000 -0.054 0.000 1.064 428 I HN 0.322 nan 8.210 nan 0.000 0.414 429 L N 1.227 122.428 121.223 -0.037 0.000 2.042 429 L HA -0.201 4.140 4.340 0.002 0.000 0.210 429 L C 2.596 179.462 176.870 -0.007 0.000 1.076 429 L CA 2.322 57.153 54.840 -0.014 0.000 0.749 429 L CB -0.914 41.143 42.059 -0.005 0.000 0.893 429 L HN 0.197 nan 8.230 nan 0.000 0.432 430 A N -0.020 122.795 122.820 -0.009 0.000 1.873 430 A HA -0.240 4.081 4.320 0.002 0.000 0.215 430 A C 2.456 180.069 177.584 0.048 0.000 1.186 430 A CA 1.502 53.555 52.037 0.026 0.000 0.616 430 A CB -0.638 18.391 19.000 0.049 0.000 0.823 430 A HN 0.485 nan 8.150 nan 0.000 0.442 431 R N -0.065 120.416 120.500 -0.032 0.000 2.094 431 R HA -0.228 4.114 4.340 0.002 0.000 0.239 431 R C 1.824 178.155 176.300 0.051 0.000 1.137 431 R CA 2.186 58.285 56.100 -0.001 0.000 0.943 431 R CB -0.483 29.640 30.300 -0.295 0.000 0.850 431 R HN 0.529 nan 8.270 nan 0.000 0.433 432 N N 0.854 119.558 118.700 0.006 0.000 2.149 432 N HA -0.153 4.589 4.740 0.002 0.000 0.188 432 N C 0.904 176.433 175.510 0.032 0.000 1.019 432 N CA 1.494 54.556 53.050 0.020 0.000 0.857 432 N CB -0.104 38.388 38.487 0.008 0.000 0.997 432 N HN 0.407 nan 8.380 nan 0.000 0.426 433 E N 0.430 120.650 120.200 0.033 0.000 2.505 433 E HA -0.037 4.314 4.350 0.002 0.000 0.197 433 E C -0.084 176.543 176.600 0.045 0.000 1.111 433 E CA -0.128 56.293 56.400 0.034 0.000 0.887 433 E CB -0.195 29.523 29.700 0.029 0.000 0.913 433 E HN 0.236 nan 8.360 nan 0.000 0.517 434 N N 1.197 119.934 118.700 0.062 0.000 2.753 434 N HA -0.193 4.549 4.740 0.002 0.000 0.251 434 N C -0.846 174.709 175.510 0.076 0.000 1.097 434 N CA 0.780 53.872 53.050 0.069 0.000 0.786 434 N CB -0.782 37.732 38.487 0.045 0.000 1.137 434 N HN 0.236 nan 8.380 nan 0.000 0.566 435 R N 0.415 120.972 120.500 0.096 0.000 2.615 435 R HA 0.149 4.490 4.340 0.002 0.000 0.270 435 R C 0.264 176.626 176.300 0.102 0.000 1.081 435 R CA -0.380 55.771 56.100 0.086 0.000 1.154 435 R CB 0.338 30.690 30.300 0.087 0.000 1.063 435 R HN 0.082 nan 8.270 nan 0.000 0.519 436 D N 2.361 122.775 120.400 0.023 0.000 2.551 436 D HA -0.038 4.603 4.640 0.002 0.000 0.223 436 D C 0.851 177.097 176.300 -0.090 0.000 1.144 436 D CA -0.321 53.633 54.000 -0.076 0.000 1.025 436 D CB -0.097 40.653 40.800 -0.084 0.000 1.085 436 D HN 0.548 nan 8.370 nan 0.000 0.506 437 Y N 1.198 121.502 120.300 0.006 0.000 2.274 437 Y HA -0.114 4.437 4.550 0.002 0.000 0.290 437 Y C 1.863 177.772 175.900 0.016 0.000 1.145 437 Y CA 0.521 58.628 58.100 0.011 0.000 1.203 437 Y CB -0.521 37.962 38.460 0.039 0.000 0.984 437 Y HN 0.276 nan 8.280 nan 0.000 0.533 438 L N 0.151 121.061 121.223 -0.521 0.000 2.042 438 L HA -0.212 4.129 4.340 0.002 0.000 0.210 438 L C 2.042 178.848 176.870 -0.107 0.000 1.076 438 L CA 2.373 57.043 54.840 -0.283 0.000 0.749 438 L CB -0.535 41.189 42.059 -0.558 0.000 0.893 438 L HN 0.408 nan 8.230 nan 0.000 0.432 439 T N -1.056 113.408 114.554 -0.150 0.000 2.851 439 T HA -0.130 4.221 4.350 0.002 0.000 0.262 439 T C 1.465 176.115 174.700 -0.083 0.000 1.043 439 T CA 0.994 63.034 62.100 -0.099 0.000 1.140 439 T CB -0.039 68.772 68.868 -0.095 0.000 0.872 439 T HN 0.358 nan 8.240 nan 0.000 0.446 440 E N 0.555 120.715 120.200 -0.067 0.000 2.489 440 E HA 0.163 4.514 4.350 0.002 0.000 0.193 440 E C 2.142 178.688 176.600 -0.089 0.000 1.057 440 E CA -0.080 56.287 56.400 -0.055 0.000 0.866 440 E CB -0.109 29.583 29.700 -0.014 0.000 0.916 440 E HN 0.475 nan 8.360 nan 0.000 0.500 441 G N 2.750 111.451 108.800 -0.165 0.000 2.631 441 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 441 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 441 G C -0.823 173.833 174.900 -0.407 0.000 1.214 441 G CA 0.770 45.642 45.100 -0.380 0.000 0.785 441 G HN 0.261 nan 8.290 nan 0.000 0.596 442 P HA -0.065 nan 4.420 nan 0.000 0.216 442 P C 1.863 179.104 177.300 -0.099 0.000 1.150 442 P CA 1.256 64.235 63.100 -0.202 0.000 0.843 442 P CB 0.074 31.695 31.700 -0.132 0.000 0.787 443 E N -0.465 119.682 120.200 -0.089 0.000 2.028 443 E HA -0.123 4.228 4.350 0.002 0.000 0.191 443 E C 2.106 178.688 176.600 -0.031 0.000 0.988 443 E CA 1.001 57.373 56.400 -0.047 0.000 0.799 443 E CB -0.869 28.808 29.700 -0.038 0.000 0.755 443 E HN 0.268 nan 8.360 nan 0.000 0.447 444 I N 0.997 121.549 120.570 -0.029 0.000 2.248 444 I HA -0.321 3.851 4.170 0.002 0.000 0.248 444 I C 2.439 178.556 176.117 0.000 0.000 1.107 444 I CA 0.992 62.289 61.300 -0.004 0.000 1.373 444 I CB -0.285 37.725 38.000 0.016 0.000 1.055 444 I HN 0.079 nan 8.210 nan 0.000 0.418 445 L N 0.006 121.226 121.223 -0.005 0.000 2.023 445 L HA -0.157 4.185 4.340 0.002 0.000 0.205 445 L C 2.783 179.658 176.870 0.009 0.000 1.073 445 L CA 1.190 56.039 54.840 0.015 0.000 0.745 445 L CB -0.625 41.454 42.059 0.034 0.000 0.900 445 L HN 0.193 nan 8.230 nan 0.000 0.435 446 R N 0.415 120.915 120.500 -0.001 0.000 2.127 446 R HA -0.253 4.088 4.340 0.002 0.000 0.238 446 R C 2.133 178.432 176.300 -0.003 0.000 1.134 446 R CA 1.830 57.929 56.100 -0.002 0.000 0.975 446 R CB -0.051 30.244 30.300 -0.009 0.000 0.865 446 R HN 0.242 nan 8.270 nan 0.000 0.447 447 E N 0.528 120.725 120.200 -0.004 0.000 2.028 447 E HA -0.105 4.246 4.350 0.002 0.000 0.191 447 E C 1.702 178.302 176.600 0.000 0.000 0.988 447 E CA 1.925 58.323 56.400 -0.003 0.000 0.799 447 E CB -0.336 29.363 29.700 -0.003 0.000 0.755 447 E HN 0.420 nan 8.360 nan 0.000 0.447 448 A N 0.417 123.240 122.820 0.003 0.000 2.067 448 A HA 0.103 4.424 4.320 0.002 0.000 0.219 448 A C 2.279 179.866 177.584 0.005 0.000 1.158 448 A CA 1.545 53.584 52.037 0.005 0.000 0.661 448 A CB -0.684 18.320 19.000 0.008 0.000 0.801 448 A HN 0.357 nan 8.150 nan 0.000 0.452 449 A N -0.183 122.641 122.820 0.006 0.000 2.119 449 A HA -0.033 4.288 4.320 0.002 0.000 0.217 449 A C 1.965 179.550 177.584 0.001 0.000 1.153 449 A CA 1.247 53.288 52.037 0.006 0.000 0.692 449 A CB -0.293 18.712 19.000 0.008 0.000 0.799 449 A HN 0.504 nan 8.150 nan 0.000 0.458 450 K N -0.758 119.641 120.400 -0.001 0.000 2.211 450 K HA -0.068 4.253 4.320 0.002 0.000 0.203 450 K C 1.244 177.841 176.600 -0.004 0.000 1.050 450 K CA 1.614 57.899 56.287 -0.004 0.000 0.945 450 K CB -0.113 32.384 32.500 -0.005 0.000 0.732 450 K HN 0.420 nan 8.250 nan 0.000 0.451 451 T N -0.451 114.102 114.554 -0.003 0.000 3.044 451 T HA 0.037 4.388 4.350 0.002 0.000 0.250 451 T C 0.280 174.977 174.700 -0.004 0.000 1.081 451 T CA 0.180 62.278 62.100 -0.004 0.000 1.040 451 T CB 0.179 69.045 68.868 -0.003 0.000 0.962 451 T HN 0.129 nan 8.240 nan 0.000 0.506 452 C N 1.973 121.272 119.300 -0.002 0.000 2.356 452 C HA 0.661 5.123 4.460 0.002 0.000 0.324 452 C C 2.058 177.051 174.990 0.005 0.000 1.167 452 C CA -1.003 58.014 59.018 -0.002 0.000 1.420 452 C CB -0.181 27.558 27.740 -0.002 0.000 2.036 452 C HN 0.603 nan 8.230 nan 0.000 0.435 453 G N 3.267 112.069 108.800 0.004 0.000 2.446 453 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 453 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 453 G C 1.729 176.657 174.900 0.045 0.000 1.168 453 G CA 1.244 46.352 45.100 0.013 0.000 0.771 453 G HN 1.045 nan 8.290 nan 0.000 0.551 454 A N 0.410 123.257 122.820 0.046 0.000 1.917 454 A HA -0.032 4.289 4.320 0.002 0.000 0.219 454 A C 2.378 180.076 177.584 0.190 0.000 1.182 454 A CA 1.907 54.016 52.037 0.120 0.000 0.633 454 A CB -0.503 18.462 19.000 -0.058 0.000 0.819 454 A HN 0.494 nan 8.150 nan 0.000 0.448 455 L N -0.072 121.199 121.223 0.079 0.000 1.994 455 L HA -0.134 4.207 4.340 0.002 0.000 0.208 455 L C 2.443 179.341 176.870 0.046 0.000 1.071 455 L CA 2.540 57.419 54.840 0.064 0.000 0.745 455 L CB -0.838 41.240 42.059 0.033 0.000 0.892 455 L HN 0.502 nan 8.230 nan 0.000 0.431 456 R N -1.117 119.398 120.500 0.024 0.000 2.094 456 R HA -0.192 4.149 4.340 0.002 0.000 0.239 456 R C 2.049 178.324 176.300 -0.041 0.000 1.137 456 R CA 2.357 58.454 56.100 -0.005 0.000 0.943 456 R CB -0.630 29.664 30.300 -0.010 0.000 0.850 456 R HN 0.454 nan 8.270 nan 0.000 0.433 457 T N 0.499 115.029 114.554 -0.039 0.000 2.759 457 T HA -0.154 4.197 4.350 0.002 0.000 0.269 457 T C 1.760 176.278 174.700 -0.303 0.000 1.042 457 T CA 1.477 63.485 62.100 -0.152 0.000 1.140 457 T CB -0.285 68.518 68.868 -0.108 0.000 0.864 457 T HN 0.506 nan 8.240 nan 0.000 0.455 458 A N 0.793 123.507 122.820 -0.176 0.000 2.014 458 A HA 0.151 4.472 4.320 0.002 0.000 0.218 458 A C 2.263 179.798 177.584 -0.082 0.000 1.163 458 A CA 0.798 52.733 52.037 -0.170 0.000 0.652 458 A CB -0.589 18.508 19.000 0.162 0.000 0.808 458 A HN 0.471 nan 8.150 nan 0.000 0.449 459 L N -0.504 120.697 121.223 -0.038 0.000 2.109 459 L HA -0.129 4.212 4.340 0.002 0.000 0.207 459 L C 1.788 178.616 176.870 -0.069 0.000 1.086 459 L CA 1.253 56.093 54.840 -0.001 0.000 0.760 459 L CB -0.600 41.470 42.059 0.018 0.000 0.910 459 L HN 0.308 nan 8.230 nan 0.000 0.437 460 D N 0.096 120.415 120.400 -0.134 0.000 2.149 460 D HA -0.140 4.501 4.640 0.002 0.000 0.201 460 D C 2.294 178.450 176.300 -0.239 0.000 0.972 460 D CA 0.786 54.695 54.000 -0.152 0.000 0.835 460 D CB -0.028 40.684 40.800 -0.148 0.000 0.966 460 D HN 0.230 nan 8.370 nan 0.000 0.476 461 L N -0.339 120.634 121.223 -0.416 0.000 2.017 461 L HA -0.126 4.215 4.340 0.002 0.000 0.208 461 L C 0.865 177.358 176.870 -0.628 0.000 1.073 461 L CA 1.192 55.620 54.840 -0.686 0.000 0.745 461 L CB 0.049 41.349 42.059 -1.264 0.000 0.894 461 L HN 0.160 nan 8.230 nan 0.000 0.432 462 W N -0.064 121.073 121.300 -0.271 0.000 2.390 462 W HA 0.179 4.840 4.660 0.002 0.000 0.397 462 W C 1.541 177.859 176.519 -0.335 0.000 0.839 462 W CA -0.559 56.541 57.345 -0.408 0.000 2.576 462 W CB -0.223 28.724 29.460 -0.856 0.000 1.346 462 W HN 0.209 nan 8.180 nan 0.000 0.708 463 K N 1.109 121.499 120.400 -0.017 0.000 2.009 463 K HA -0.195 4.126 4.320 0.002 0.000 0.210 463 K C 0.968 177.610 176.600 0.070 0.000 1.049 463 K CA 2.193 58.502 56.287 0.037 0.000 0.929 463 K CB 0.158 32.656 32.500 -0.002 0.000 0.714 463 K HN -0.142 nan 8.250 nan 0.000 0.440 464 D N 0.531 120.951 120.400 0.034 0.000 2.323 464 D HA 0.003 4.644 4.640 0.002 0.000 0.209 464 D C 0.301 176.612 176.300 0.018 0.000 0.973 464 D CA 0.246 54.260 54.000 0.024 0.000 0.874 464 D CB 0.047 40.846 40.800 -0.003 0.000 0.930 464 D HN 0.144 nan 8.370 nan 0.000 0.521 465 I N 1.516 122.116 120.570 0.049 0.000 2.752 465 I HA -0.021 4.151 4.170 0.002 0.000 0.286 465 I C 0.785 176.849 176.117 -0.088 0.000 1.180 465 I CA 0.967 62.255 61.300 -0.020 0.000 1.404 465 I CB -0.698 37.354 38.000 0.087 0.000 1.389 465 I HN -0.161 nan 8.210 nan 0.000 0.549 466 T N 7.030 121.378 114.554 -0.343 0.000 2.923 466 T HA 0.578 4.929 4.350 0.002 0.000 0.311 466 T C -0.825 173.547 174.700 -0.546 0.000 1.183 466 T CA -0.366 61.539 62.100 -0.325 0.000 1.020 466 T CB 0.772 69.566 68.868 -0.123 0.000 1.165 466 T HN 0.171 nan 8.240 nan 0.000 0.482 467 F N 3.154 123.142 119.950 0.063 0.000 2.530 467 F HA 0.445 4.973 4.527 0.002 0.000 0.318 467 F C 0.337 176.193 175.800 0.093 0.000 1.356 467 F CA -0.999 57.081 58.000 0.133 0.000 1.135 467 F CB 0.007 39.105 39.000 0.164 0.000 1.315 467 F HN 0.405 nan 8.300 nan 0.000 0.549 468 N N 1.340 120.024 118.700 -0.026 0.000 2.408 468 N HA 0.435 5.176 4.740 0.002 0.000 0.257 468 N C -1.225 174.088 175.510 -0.328 0.000 1.064 468 N CA -0.070 52.924 53.050 -0.093 0.000 0.952 468 N CB 0.746 39.161 38.487 -0.120 0.000 1.093 468 N HN 0.248 nan 8.380 nan 0.000 0.490 469 Y N -0.489 119.841 120.300 0.049 0.000 2.625 469 Y HA 0.374 4.925 4.550 0.002 0.000 0.338 469 Y C 0.233 176.144 175.900 0.018 0.000 1.123 469 Y CA -1.091 57.031 58.100 0.037 0.000 1.046 469 Y CB 1.392 39.879 38.460 0.044 0.000 1.299 469 Y HN 0.224 nan 8.280 nan 0.000 0.464 470 T N 1.312 115.983 114.554 0.194 0.000 2.930 470 T HA 0.200 4.551 4.350 0.002 0.000 0.306 470 T C -0.103 174.650 174.700 0.088 0.000 1.045 470 T CA -0.253 61.909 62.100 0.104 0.000 1.134 470 T CB 0.310 69.227 68.868 0.081 0.000 0.961 470 T HN 0.493 nan 8.240 nan 0.000 0.545 471 S N 1.852 117.584 115.700 0.053 0.000 2.545 471 S HA 0.214 4.685 4.470 0.002 0.000 0.275 471 S C 1.776 176.397 174.600 0.035 0.000 1.299 471 S CA -0.749 57.472 58.200 0.036 0.000 1.048 471 S CB 1.179 64.389 63.200 0.016 0.000 0.938 471 S HN 0.920 nan 8.310 nan 0.000 0.496 472 T N -1.184 113.389 114.554 0.033 0.000 3.009 472 T HA 0.027 4.379 4.350 0.002 0.000 0.258 472 T C 0.299 175.031 174.700 0.053 0.000 1.063 472 T CA 0.400 62.522 62.100 0.038 0.000 1.139 472 T CB -0.162 68.724 68.868 0.030 0.000 0.890 472 T HN 0.473 nan 8.240 nan 0.000 0.471 473 D N 1.811 122.247 120.400 0.059 0.000 2.473 473 D HA 0.397 5.038 4.640 0.002 0.000 0.226 473 D C -0.894 175.444 176.300 0.065 0.000 1.089 473 D CA -0.153 53.898 54.000 0.086 0.000 0.883 473 D CB 0.767 41.641 40.800 0.123 0.000 1.029 473 D HN 0.181 nan 8.370 nan 0.000 0.517 474 T N 1.210 115.803 114.554 0.065 0.000 2.932 474 T HA 0.380 4.732 4.350 0.002 0.000 0.289 474 T C -0.069 174.675 174.700 0.073 0.000 1.039 474 T CA -0.686 61.442 62.100 0.047 0.000 1.024 474 T CB 1.623 70.510 68.868 0.032 0.000 1.090 474 T HN 0.198 nan 8.240 nan 0.000 0.496 475 S N 0.182 115.918 115.700 0.060 0.000 2.584 475 S HA 0.072 4.543 4.470 0.002 0.000 0.270 475 S C 0.392 175.047 174.600 0.091 0.000 1.346 475 S CA -0.323 57.940 58.200 0.104 0.000 1.018 475 S CB 0.077 63.328 63.200 0.085 0.000 0.899 475 S HN 0.638 nan 8.310 nan 0.000 0.542 476 D N 1.964 122.436 120.400 0.119 0.000 2.363 476 D HA 0.136 4.777 4.640 0.002 0.000 0.214 476 D C -0.731 175.201 176.300 -0.613 0.000 1.093 476 D CA 0.432 54.318 54.000 -0.191 0.000 0.837 476 D CB 0.171 40.882 40.800 -0.149 0.000 0.948 476 D HN 0.458 nan 8.370 nan 0.000 0.507 477 F N 1.218 121.197 119.950 0.048 0.000 2.577 477 F HA 0.152 4.680 4.527 0.002 0.000 0.342 477 F C 0.312 176.113 175.800 0.002 0.000 1.479 477 F CA -0.915 57.099 58.000 0.023 0.000 1.110 477 F CB 0.480 39.477 39.000 -0.005 0.000 1.306 477 F HN -0.303 nan 8.300 nan 0.000 0.554 478 V N 0.000 119.964 119.914 0.084 0.000 2.409 478 V HA 0.000 4.121 4.120 0.002 0.000 0.244 478 V CA 0.000 62.334 62.300 0.057 0.000 1.235 478 V CB 0.000 31.843 31.823 0.034 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556