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 3oe7_1_O DATA FIRST_RESID 7 DATA SEQUENCE TPITGKVTAV IGAIVDVHFE QSELPAILNA LEIKTPQGKL VLEVAQHLGE DATA SEQUENCE NTVRTIAMDG TEGLVRGEKV LDTGGPISVP VGRETLGRII NVIGEPIDER DATA SEQUENCE GPIKSKLRKP IHADPPSFAE QSTSAEILET GIKVVDLLAP YARGGKIGLF DATA SEQUENCE GGAGVGKTVF IQELINNIAK AHGGFSVFTG VGERTREGND LYREMKETGV DATA SEQUENCE INLEGESKVA LVFGQMNEPP GARARVALTG LTIAEYFRDE EGQDVLLFID DATA SEQUENCE NIFRFTQAGS EVSALLGRIP SAVGYQPTLA TDMGLLQERI TTTKKGSVTS DATA SEQUENCE VQAVYVPADD LTDPAPATTF AHLDATTVLS RGISELGIYP AVDPLDSKSR DATA SEQUENCE LLDAAVVGQE HYDVASKVQE TLQTYKSLQD IIAILGMDEL SEQDKLTVER DATA SEQUENCE ARKIQRFLSQ PFAVAEVFTG IPGKLVRLKD TVASFKAVLE GKYDNIPEHA DATA SEQUENCE FYMVGGIEDV VAKAEKLA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.705 174.700 0.008 0.000 1.109 7 T CA 0.000 62.103 62.100 0.005 0.000 1.349 7 T CB 0.000 68.871 68.868 0.004 0.000 0.612 8 P HA 0.759 nan 4.420 nan 0.000 0.279 8 P C -0.856 176.464 177.300 0.033 0.000 1.252 8 P CA -0.868 62.245 63.100 0.020 0.000 0.811 8 P CB 0.409 32.123 31.700 0.023 0.000 1.035 9 I N 0.699 121.296 120.570 0.045 0.000 2.342 9 I HA 0.414 4.585 4.170 0.000 0.000 0.291 9 I C 0.760 176.985 176.117 0.179 0.000 1.010 9 I CA -0.040 61.309 61.300 0.081 0.000 1.308 9 I CB 0.966 38.980 38.000 0.023 0.000 1.400 9 I HN 0.423 nan 8.210 nan 0.000 0.488 10 T N 1.755 116.427 114.554 0.197 0.000 2.916 10 T HA 0.944 5.294 4.350 0.000 0.000 0.292 10 T C -0.169 174.525 174.700 -0.010 0.000 1.055 10 T CA -0.795 61.390 62.100 0.142 0.000 1.009 10 T CB 1.916 70.803 68.868 0.031 0.000 1.118 10 T HN 0.811 nan 8.240 nan 0.000 0.497 11 G N 0.533 109.098 108.800 -0.392 0.000 2.921 11 G HA2 0.711 4.671 3.960 0.000 0.000 0.291 11 G HA3 0.711 4.671 3.960 0.000 0.000 0.291 11 G C -1.761 172.869 174.900 -0.450 0.000 1.370 11 G CA -1.209 43.405 45.100 -0.810 0.000 0.847 11 G HN 0.795 nan 8.290 nan 0.000 0.532 12 K N -0.141 120.029 120.400 -0.383 0.000 2.324 12 K HA 0.530 4.851 4.320 0.000 0.000 0.253 12 K C -0.829 175.684 176.600 -0.146 0.000 0.932 12 K CA -0.743 55.434 56.287 -0.183 0.000 0.799 12 K CB 2.962 35.413 32.500 -0.081 0.000 1.154 12 K HN 0.204 nan 8.250 nan 0.000 0.425 13 V N 3.207 123.062 119.914 -0.098 0.000 2.450 13 V HA -0.055 4.065 4.120 0.000 0.000 0.281 13 V C 1.265 177.338 176.094 -0.036 0.000 1.019 13 V CA 0.622 62.887 62.300 -0.059 0.000 1.062 13 V CB 0.388 32.187 31.823 -0.040 0.000 0.979 13 V HN 1.030 nan 8.190 nan 0.000 0.477 14 T N 1.472 116.013 114.554 -0.021 0.000 3.037 14 T HA 0.542 4.892 4.350 0.000 0.000 0.251 14 T C 0.451 175.142 174.700 -0.015 0.000 1.079 14 T CA 0.495 62.584 62.100 -0.018 0.000 1.067 14 T CB 0.486 69.344 68.868 -0.018 0.000 0.948 14 T HN 0.912 nan 8.240 nan 0.000 0.496 15 A N 0.460 123.275 122.820 -0.008 0.000 2.574 15 A HA 0.695 5.015 4.320 0.000 0.000 0.297 15 A C -1.588 175.995 177.584 -0.002 0.000 1.062 15 A CA -0.723 51.311 52.037 -0.005 0.000 0.686 15 A CB 1.845 20.845 19.000 -0.001 0.000 1.285 15 A HN 0.233 nan 8.150 nan 0.000 0.403 16 V N 2.146 122.058 119.914 -0.003 0.000 2.569 16 V HA 0.591 4.711 4.120 0.000 0.000 0.301 16 V C -1.116 174.977 176.094 -0.001 0.000 1.044 16 V CA -0.117 62.183 62.300 -0.001 0.000 0.874 16 V CB 1.192 33.013 31.823 -0.003 0.000 1.002 16 V HN 0.699 nan 8.190 nan 0.000 0.424 17 I N 3.501 124.071 120.570 0.001 0.000 2.548 17 I HA 0.725 4.895 4.170 0.000 0.000 0.287 17 I C 0.999 177.116 176.117 -0.000 0.000 1.103 17 I CA 0.067 61.367 61.300 -0.001 0.000 1.049 17 I CB 1.707 39.707 38.000 -0.001 0.000 1.232 17 I HN 0.760 nan 8.210 nan 0.000 0.429 18 G N 4.595 113.394 108.800 -0.002 0.000 2.699 18 G HA2 -0.386 3.574 3.960 0.000 0.000 0.347 18 G HA3 -0.386 3.574 3.960 0.000 0.000 0.347 18 G C 0.971 175.871 174.900 -0.000 0.000 1.225 18 G CA 1.174 46.272 45.100 -0.003 0.000 0.973 18 G HN 1.041 nan 8.290 nan 0.000 0.551 19 A N -0.899 121.921 122.820 -0.000 0.000 2.220 19 A HA 0.579 4.899 4.320 0.000 0.000 0.211 19 A C 0.940 178.529 177.584 0.009 0.000 1.176 19 A CA 0.614 52.653 52.037 0.004 0.000 0.834 19 A CB 0.158 19.159 19.000 0.001 0.000 0.868 19 A HN 0.502 nan 8.150 nan 0.000 0.488 20 I N 1.349 121.924 120.570 0.008 0.000 2.371 20 I HA 0.296 4.467 4.170 0.000 0.000 0.290 20 I C -0.467 175.659 176.117 0.015 0.000 1.028 20 I CA -0.649 60.659 61.300 0.013 0.000 1.345 20 I CB 0.899 38.906 38.000 0.012 0.000 1.407 20 I HN -0.121 nan 8.210 nan 0.000 0.501 21 V N 6.131 126.059 119.914 0.022 0.000 2.540 21 V HA 0.393 4.513 4.120 0.000 0.000 0.302 21 V C -0.575 175.538 176.094 0.032 0.000 1.035 21 V CA -0.819 61.493 62.300 0.021 0.000 0.873 21 V CB 2.297 34.131 31.823 0.019 0.000 0.992 21 V HN 0.556 nan 8.190 nan 0.000 0.428 22 D N 3.195 123.610 120.400 0.026 0.000 2.256 22 D HA 0.598 5.238 4.640 0.000 0.000 0.240 22 D C -0.632 175.683 176.300 0.026 0.000 1.062 22 D CA -0.045 53.978 54.000 0.039 0.000 0.832 22 D CB 2.206 43.026 40.800 0.033 0.000 1.135 22 D HN 0.257 nan 8.370 nan 0.000 0.484 23 V N 2.232 122.172 119.914 0.043 0.000 2.540 23 V HA 0.254 4.374 4.120 0.000 0.000 0.302 23 V C -0.506 175.573 176.094 -0.025 0.000 1.035 23 V CA -0.887 61.383 62.300 -0.048 0.000 0.873 23 V CB 1.798 33.555 31.823 -0.110 0.000 0.992 23 V HN 0.538 nan 8.190 nan 0.000 0.428 24 H N 4.067 123.008 119.070 -0.214 0.000 2.467 24 H HA 0.636 5.192 4.556 0.000 0.000 0.326 24 H C -1.544 173.613 175.328 -0.284 0.000 1.094 24 H CA -0.768 55.204 56.048 -0.128 0.000 1.253 24 H CB 1.018 30.734 29.762 -0.077 0.000 1.439 24 H HN 0.448 nan 8.280 nan 0.000 0.479 25 F N 4.090 123.683 119.950 -0.596 0.000 2.388 25 F HA 0.201 4.728 4.527 0.000 0.000 0.358 25 F C 1.397 176.821 175.800 -0.626 0.000 1.122 25 F CA -0.624 57.093 58.000 -0.473 0.000 1.056 25 F CB 1.645 40.497 39.000 -0.246 0.000 1.155 25 F HN 0.640 nan 8.300 nan 0.000 0.461 26 E N 1.774 121.785 120.200 -0.316 0.000 2.160 26 E HA -0.161 4.189 4.350 0.000 0.000 0.195 26 E C 0.594 177.160 176.600 -0.057 0.000 0.991 26 E CA 1.069 57.363 56.400 -0.177 0.000 0.810 26 E CB 0.139 29.806 29.700 -0.055 0.000 0.742 26 E HN 0.773 nan 8.360 nan 0.000 0.466 27 Q N -1.723 118.062 119.800 -0.025 0.000 2.814 27 Q HA 0.415 4.755 4.340 0.000 0.000 0.283 27 Q C 1.118 177.108 176.000 -0.017 0.000 1.071 27 Q CA -0.392 55.407 55.803 -0.007 0.000 0.849 27 Q CB 0.737 29.475 28.738 0.001 0.000 1.437 27 Q HN -0.216 nan 8.270 nan 0.000 0.492 28 S N -0.086 115.602 115.700 -0.019 0.000 2.380 28 S HA -0.207 4.263 4.470 0.000 0.000 0.229 28 S C 0.079 174.641 174.600 -0.063 0.000 1.050 28 S CA 1.935 60.116 58.200 -0.031 0.000 1.100 28 S CB -0.468 62.718 63.200 -0.023 0.000 0.984 28 S HN 0.570 nan 8.310 nan 0.000 0.434 29 E N 1.274 121.430 120.200 -0.074 0.000 2.238 29 E HA 0.246 4.596 4.350 0.000 0.000 0.264 29 E C -1.065 175.386 176.600 -0.247 0.000 1.136 29 E CA -0.064 56.263 56.400 -0.123 0.000 0.929 29 E CB 0.434 30.075 29.700 -0.100 0.000 1.010 29 E HN 0.185 nan 8.360 nan 0.000 0.440 30 L N 6.009 127.056 121.223 -0.293 0.000 2.334 30 L HA 0.356 4.696 4.340 0.000 0.000 0.277 30 L C -1.928 174.701 176.870 -0.401 0.000 1.075 30 L CA -2.108 52.425 54.840 -0.511 0.000 0.804 30 L CB 0.239 42.001 42.059 -0.494 0.000 1.174 30 L HN 0.433 nan 8.230 nan 0.000 0.438 31 P HA 0.207 nan 4.420 nan 0.000 0.276 31 P C -0.819 176.457 177.300 -0.039 0.000 1.230 31 P CA -0.520 62.422 63.100 -0.263 0.000 0.776 31 P CB 0.815 32.341 31.700 -0.290 0.000 0.888 32 A N 4.413 127.214 122.820 -0.031 0.000 2.520 32 A HA 0.106 4.426 4.320 0.000 0.000 0.235 32 A C 0.748 178.298 177.584 -0.055 0.000 1.065 32 A CA -0.343 51.678 52.037 -0.026 0.000 0.764 32 A CB -0.556 18.412 19.000 -0.054 0.000 1.002 32 A HN 0.589 nan 8.150 nan 0.000 0.502 33 I N 1.329 121.809 120.570 -0.151 0.000 2.826 33 I HA -0.113 4.057 4.170 0.000 0.000 0.295 33 I C 0.814 176.843 176.117 -0.147 0.000 1.213 33 I CA 0.973 62.175 61.300 -0.164 0.000 1.436 33 I CB 0.054 37.913 38.000 -0.234 0.000 1.348 33 I HN 0.766 nan 8.210 nan 0.000 0.570 34 L N 2.362 123.494 121.223 -0.153 0.000 4.383 34 L HA -0.239 4.101 4.340 0.000 0.000 0.402 34 L C 0.177 176.962 176.870 -0.142 0.000 0.803 34 L CA 0.039 54.733 54.840 -0.243 0.000 2.175 34 L CB -1.392 40.429 42.059 -0.396 0.000 1.434 34 L HN 0.674 nan 8.230 nan 0.000 0.591 35 N N 1.416 120.071 118.700 -0.074 0.000 2.492 35 N HA 0.443 5.183 4.740 0.000 0.000 0.260 35 N C 0.339 175.850 175.510 0.001 0.000 1.215 35 N CA 0.941 53.973 53.050 -0.031 0.000 0.923 35 N CB 0.906 39.375 38.487 -0.030 0.000 1.092 35 N HN 0.305 nan 8.380 nan 0.000 0.448 36 A N 2.891 125.721 122.820 0.017 0.000 2.409 36 A HA 0.460 4.780 4.320 0.000 0.000 0.262 36 A C -0.069 177.541 177.584 0.043 0.000 1.113 36 A CA -0.324 51.734 52.037 0.034 0.000 0.790 36 A CB -0.029 18.991 19.000 0.035 0.000 1.046 36 A HN 0.628 nan 8.150 nan 0.000 0.496 37 L N 1.769 123.028 121.223 0.059 0.000 2.322 37 L HA 0.603 4.943 4.340 0.000 0.000 0.269 37 L C 0.087 176.991 176.870 0.056 0.000 1.012 37 L CA -0.561 54.326 54.840 0.078 0.000 0.815 37 L CB 1.829 43.959 42.059 0.119 0.000 1.295 37 L HN 0.739 nan 8.230 nan 0.000 0.438 38 E N 1.647 121.877 120.200 0.052 0.000 2.266 38 E HA 0.610 4.960 4.350 0.000 0.000 0.268 38 E C -1.343 175.272 176.600 0.025 0.000 0.879 38 E CA -0.592 55.828 56.400 0.033 0.000 0.762 38 E CB 3.227 32.943 29.700 0.027 0.000 1.199 38 E HN 0.376 nan 8.360 nan 0.000 0.422 39 I N 2.584 123.163 120.570 0.016 0.000 2.465 39 I HA 0.243 4.413 4.170 0.000 0.000 0.291 39 I C -0.319 175.800 176.117 0.004 0.000 1.014 39 I CA -0.806 60.497 61.300 0.006 0.000 1.093 39 I CB 1.594 39.595 38.000 0.001 0.000 1.267 39 I HN 0.207 nan 8.210 nan 0.000 0.431 40 K N 4.691 125.091 120.400 0.001 0.000 2.350 40 K HA 0.429 4.749 4.320 0.000 0.000 0.279 40 K C -0.304 176.295 176.600 -0.001 0.000 1.027 40 K CA -0.187 56.100 56.287 0.000 0.000 0.969 40 K CB 0.819 33.318 32.500 -0.001 0.000 0.954 40 K HN 0.667 nan 8.250 nan 0.000 0.474 41 T N -1.203 113.351 114.554 -0.000 0.000 2.883 41 T HA 0.281 4.631 4.350 0.000 0.000 0.301 41 T C -1.953 172.746 174.700 -0.001 0.000 1.158 41 T CA -1.571 60.529 62.100 -0.001 0.000 1.007 41 T CB 1.595 70.463 68.868 0.000 0.000 1.186 41 T HN 0.276 nan 8.240 nan 0.000 0.499 42 P HA -0.154 nan 4.420 nan 0.000 0.218 42 P C 1.172 178.472 177.300 -0.000 0.000 1.148 42 P CA 1.205 64.305 63.100 -0.001 0.000 0.822 42 P CB 0.217 31.916 31.700 -0.002 0.000 0.784 43 Q N -0.181 119.619 119.800 -0.000 0.000 1.813 43 Q HA 0.061 4.401 4.340 0.000 0.000 0.261 43 Q C 1.842 177.842 176.000 0.001 0.000 0.975 43 Q CA 1.895 57.698 55.803 0.000 0.000 0.881 43 Q CB -1.162 27.576 28.738 0.001 0.000 0.924 43 Q HN 0.270 nan 8.270 nan 0.000 0.425 44 G N 0.525 109.326 108.800 0.002 0.000 3.366 44 G HA2 0.350 4.310 3.960 0.000 0.000 0.179 44 G HA3 0.350 4.310 3.960 0.000 0.000 0.179 44 G C -1.011 173.891 174.900 0.003 0.000 1.143 44 G CA -0.349 44.752 45.100 0.002 0.000 0.810 44 G HN 0.257 nan 8.290 nan 0.000 0.697 45 K N -0.550 119.853 120.400 0.005 0.000 2.221 45 K HA 0.772 5.092 4.320 0.000 0.000 0.243 45 K C -1.591 175.015 176.600 0.009 0.000 0.968 45 K CA -0.746 55.545 56.287 0.007 0.000 0.846 45 K CB 2.540 35.045 32.500 0.008 0.000 1.141 45 K HN 0.368 nan 8.250 nan 0.000 0.434 46 L N 1.729 122.958 121.223 0.010 0.000 2.329 46 L HA 0.423 4.763 4.340 0.000 0.000 0.279 46 L C -1.420 175.461 176.870 0.018 0.000 1.014 46 L CA -0.560 54.287 54.840 0.012 0.000 0.814 46 L CB 2.002 44.067 42.059 0.010 0.000 1.257 46 L HN 0.552 nan 8.230 nan 0.000 0.424 47 V N 6.109 126.036 119.914 0.022 0.000 2.417 47 V HA 0.523 4.643 4.120 0.000 0.000 0.291 47 V C -0.211 175.903 176.094 0.034 0.000 1.024 47 V CA -0.543 61.774 62.300 0.029 0.000 0.861 47 V CB 1.413 33.253 31.823 0.029 0.000 0.985 47 V HN 0.646 nan 8.190 nan 0.000 0.436 48 L N 3.761 125.009 121.223 0.041 0.000 2.365 48 L HA 0.697 5.037 4.340 0.000 0.000 0.273 48 L C -0.216 176.685 176.870 0.052 0.000 1.000 48 L CA -0.523 54.345 54.840 0.047 0.000 0.819 48 L CB 2.127 44.216 42.059 0.051 0.000 1.284 48 L HN 0.685 nan 8.230 nan 0.000 0.418 49 E N 2.161 122.390 120.200 0.049 0.000 2.171 49 E HA 0.450 4.801 4.350 0.000 0.000 0.271 49 E C -1.195 175.424 176.600 0.032 0.000 0.916 49 E CA -0.764 55.660 56.400 0.039 0.000 0.774 49 E CB 2.180 31.910 29.700 0.050 0.000 1.128 49 E HN 0.385 nan 8.360 nan 0.000 0.403 50 V N 3.727 123.654 119.914 0.022 0.000 2.655 50 V HA 0.174 4.294 4.120 0.000 0.000 0.300 50 V C 0.883 176.975 176.094 -0.003 0.000 1.044 50 V CA 0.869 63.189 62.300 0.034 0.000 1.095 50 V CB 0.905 32.758 31.823 0.050 0.000 0.952 50 V HN 0.915 nan 8.190 nan 0.000 0.485 51 A N 3.745 126.576 122.820 0.018 0.000 1.999 51 A HA 0.348 4.668 4.320 0.000 0.000 0.200 51 A C 0.642 178.221 177.584 -0.008 0.000 1.363 51 A CA 0.162 52.197 52.037 -0.004 0.000 0.844 51 A CB 0.385 19.393 19.000 0.012 0.000 0.954 51 A HN 0.793 nan 8.150 nan 0.000 0.481 52 Q N -1.061 118.763 119.800 0.039 0.000 2.456 52 Q HA 0.418 4.758 4.340 0.000 0.000 0.284 52 Q C -1.651 174.465 176.000 0.193 0.000 1.061 52 Q CA -0.595 55.239 55.803 0.053 0.000 0.799 52 Q CB 1.783 30.551 28.738 0.049 0.000 1.445 52 Q HN 0.579 nan 8.270 nan 0.000 0.411 53 H N 1.686 120.761 119.070 0.008 0.000 2.685 53 H HA 0.233 4.789 4.556 0.000 0.000 0.286 53 H C 0.553 175.895 175.328 0.024 0.000 1.102 53 H CA -0.283 55.775 56.048 0.016 0.000 1.254 53 H CB 0.801 30.564 29.762 0.002 0.000 1.397 53 H HN 0.440 nan 8.280 nan 0.000 0.473 54 L N 2.708 124.009 121.223 0.130 0.000 2.376 54 L HA 0.107 4.447 4.340 0.000 0.000 0.219 54 L C 1.207 178.114 176.870 0.063 0.000 1.133 54 L CA 0.622 55.511 54.840 0.081 0.000 0.816 54 L CB -0.096 42.003 42.059 0.066 0.000 0.933 54 L HN 0.839 nan 8.230 nan 0.000 0.449 55 G N -0.145 108.689 108.800 0.058 0.000 2.555 55 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 55 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 55 G C -0.082 174.844 174.900 0.043 0.000 1.275 55 G CA -0.554 44.571 45.100 0.042 0.000 0.871 55 G HN 0.230 nan 8.290 nan 0.000 0.603 56 E N -0.159 120.065 120.200 0.041 0.000 2.269 56 E HA -0.259 4.091 4.350 0.000 0.000 0.223 56 E C 0.919 177.599 176.600 0.133 0.000 1.244 56 E CA 1.011 57.447 56.400 0.060 0.000 0.713 56 E CB -0.993 28.725 29.700 0.030 0.000 1.178 56 E HN 1.226 nan 8.360 nan 0.000 0.370 57 N N -2.002 116.757 118.700 0.099 0.000 2.753 57 N HA -0.170 4.570 4.740 0.000 0.000 0.251 57 N C -0.749 174.889 175.510 0.214 0.000 1.097 57 N CA 1.926 55.045 53.050 0.114 0.000 0.786 57 N CB -1.100 37.460 38.487 0.121 0.000 1.137 57 N HN 0.365 nan 8.380 nan 0.000 0.566 58 T N -0.387 114.278 114.554 0.186 0.000 2.929 58 T HA 0.691 5.041 4.350 0.000 0.000 0.284 58 T C 0.486 175.251 174.700 0.108 0.000 1.014 58 T CA -0.475 61.733 62.100 0.180 0.000 1.051 58 T CB 2.256 71.204 68.868 0.133 0.000 1.028 58 T HN 0.172 nan 8.240 nan 0.000 0.485 59 V N 0.464 120.473 119.914 0.157 0.000 2.823 59 V HA 0.745 4.865 4.120 0.000 0.000 0.312 59 V C -0.459 175.720 176.094 0.141 0.000 1.072 59 V CA -1.452 60.941 62.300 0.156 0.000 0.937 59 V CB 1.814 33.751 31.823 0.190 0.000 1.013 59 V HN 0.830 nan 8.190 nan 0.000 0.430 60 R N 2.029 122.603 120.500 0.124 0.000 2.312 60 R HA 0.742 5.082 4.340 0.000 0.000 0.311 60 R C -0.068 176.280 176.300 0.080 0.000 1.004 60 R CA 0.323 56.475 56.100 0.086 0.000 0.902 60 R CB 1.426 31.764 30.300 0.064 0.000 1.073 60 R HN 1.154 nan 8.270 nan 0.000 0.457 61 T N 1.174 115.768 114.554 0.066 0.000 2.916 61 T HA 0.566 4.916 4.350 0.000 0.000 0.292 61 T C -0.071 174.654 174.700 0.041 0.000 1.064 61 T CA -0.899 61.236 62.100 0.058 0.000 1.011 61 T CB 1.275 70.185 68.868 0.069 0.000 1.152 61 T HN 0.432 nan 8.240 nan 0.000 0.510 62 I N 1.452 122.045 120.570 0.038 0.000 2.382 62 I HA 0.582 4.753 4.170 0.000 0.000 0.286 62 I C 0.661 176.798 176.117 0.033 0.000 1.002 62 I CA -1.220 60.099 61.300 0.032 0.000 1.135 62 I CB 1.382 39.401 38.000 0.031 0.000 1.288 62 I HN 0.941 nan 8.210 nan 0.000 0.448 63 A N 7.018 129.854 122.820 0.027 0.000 2.498 63 A HA 0.339 4.659 4.320 0.000 0.000 0.239 63 A C 0.931 178.531 177.584 0.026 0.000 1.068 63 A CA -0.003 52.049 52.037 0.025 0.000 0.766 63 A CB 0.320 19.330 19.000 0.018 0.000 1.003 63 A HN 0.779 nan 8.150 nan 0.000 0.497 64 M N 0.626 120.242 119.600 0.027 0.000 2.428 64 M HA 0.190 4.671 4.480 0.000 0.000 0.239 64 M C -0.062 176.251 176.300 0.021 0.000 1.121 64 M CA 0.521 55.837 55.300 0.027 0.000 1.019 64 M CB -0.914 31.704 32.600 0.031 0.000 1.485 64 M HN 0.797 nan 8.290 nan 0.000 0.484 65 D N -1.019 119.392 120.400 0.017 0.000 2.664 65 D HA 0.499 5.139 4.640 0.000 0.000 0.292 65 D C -0.406 175.900 176.300 0.010 0.000 1.214 65 D CA -0.194 53.814 54.000 0.013 0.000 0.932 65 D CB 1.371 42.179 40.800 0.012 0.000 1.420 65 D HN 0.112 nan 8.370 nan 0.000 0.471 66 G N -0.883 107.922 108.800 0.007 0.000 2.562 66 G HA2 0.313 4.273 3.960 0.000 0.000 0.233 66 G HA3 0.313 4.273 3.960 0.000 0.000 0.233 66 G C 0.668 175.571 174.900 0.004 0.000 1.266 66 G CA 0.574 45.676 45.100 0.005 0.000 0.852 66 G HN 0.416 nan 8.290 nan 0.000 0.581 67 T N -1.161 113.394 114.554 0.003 0.000 3.243 67 T HA 0.281 4.631 4.350 0.000 0.000 0.264 67 T C 0.217 174.917 174.700 -0.000 0.000 1.000 67 T CA -0.417 61.685 62.100 0.002 0.000 0.901 67 T CB 0.088 68.957 68.868 0.002 0.000 1.083 67 T HN 0.449 nan 8.240 nan 0.000 0.559 68 E N 1.371 121.570 120.200 -0.000 0.000 2.415 68 E HA 0.448 4.798 4.350 0.000 0.000 0.263 68 E C 1.413 178.012 176.600 -0.002 0.000 0.995 68 E CA 1.152 57.552 56.400 -0.001 0.000 0.915 68 E CB -0.048 29.651 29.700 -0.001 0.000 0.951 68 E HN 0.472 nan 8.360 nan 0.000 0.449 69 G N 2.601 111.400 108.800 -0.003 0.000 2.176 69 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 69 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 69 G C 0.055 174.952 174.900 -0.005 0.000 0.979 69 G CA -0.356 44.742 45.100 -0.004 0.000 0.641 69 G HN 0.423 nan 8.290 nan 0.000 0.530 70 L N 1.243 122.464 121.223 -0.005 0.000 2.360 70 L HA 0.491 4.831 4.340 0.000 0.000 0.276 70 L C 0.474 177.339 176.870 -0.009 0.000 1.121 70 L CA -0.438 54.398 54.840 -0.007 0.000 0.845 70 L CB 1.290 43.345 42.059 -0.006 0.000 1.143 70 L HN 0.000 nan 8.230 nan 0.000 0.452 71 V N 4.231 124.139 119.914 -0.011 0.000 2.628 71 V HA 0.378 4.498 4.120 0.000 0.000 0.306 71 V C 0.236 176.320 176.094 -0.016 0.000 1.045 71 V CA -1.006 61.287 62.300 -0.012 0.000 0.905 71 V CB 1.862 33.678 31.823 -0.012 0.000 0.997 71 V HN 0.676 nan 8.190 nan 0.000 0.436 72 R N 2.265 122.756 120.500 -0.016 0.000 2.502 72 R HA 0.396 4.736 4.340 0.000 0.000 0.292 72 R C 1.238 177.525 176.300 -0.023 0.000 0.998 72 R CA 1.163 57.251 56.100 -0.020 0.000 1.056 72 R CB 0.050 30.338 30.300 -0.019 0.000 0.939 72 R HN 1.214 nan 8.270 nan 0.000 0.411 73 G N 2.160 110.942 108.800 -0.029 0.000 2.184 73 G HA2 -0.263 3.697 3.960 0.000 0.000 0.206 73 G HA3 -0.263 3.697 3.960 0.000 0.000 0.206 73 G C 0.061 174.938 174.900 -0.039 0.000 0.995 73 G CA -0.239 44.842 45.100 -0.031 0.000 0.651 73 G HN 0.597 nan 8.290 nan 0.000 0.511 74 E N 1.097 121.274 120.200 -0.038 0.000 2.452 74 E HA 0.327 4.677 4.350 0.000 0.000 0.261 74 E C 0.673 177.239 176.600 -0.057 0.000 0.987 74 E CA -0.123 56.253 56.400 -0.039 0.000 0.926 74 E CB 0.334 30.016 29.700 -0.030 0.000 0.934 74 E HN 0.290 nan 8.360 nan 0.000 0.452 75 K N 2.954 123.324 120.400 -0.049 0.000 2.379 75 K HA 0.134 4.454 4.320 0.000 0.000 0.284 75 K C -1.228 175.339 176.600 -0.056 0.000 1.044 75 K CA -0.311 55.940 56.287 -0.060 0.000 0.974 75 K CB 0.553 33.030 32.500 -0.039 0.000 0.962 75 K HN 0.250 nan 8.250 nan 0.000 0.474 76 V N 5.772 125.635 119.914 -0.085 0.000 2.604 76 V HA 0.360 4.481 4.120 0.000 0.000 0.305 76 V C -0.581 175.516 176.094 0.006 0.000 1.043 76 V CA -1.077 61.194 62.300 -0.048 0.000 0.888 76 V CB 1.565 33.340 31.823 -0.080 0.000 0.995 76 V HN 0.660 nan 8.190 nan 0.000 0.429 77 L N 3.207 124.458 121.223 0.047 0.000 2.296 77 L HA 0.604 4.944 4.340 0.000 0.000 0.286 77 L C -0.245 176.693 176.870 0.113 0.000 1.023 77 L CA -0.118 54.769 54.840 0.077 0.000 0.812 77 L CB 1.463 43.549 42.059 0.044 0.000 1.223 77 L HN 0.767 nan 8.230 nan 0.000 0.421 78 D N 1.840 122.330 120.400 0.150 0.000 2.348 78 D HA 0.078 4.718 4.640 0.000 0.000 0.253 78 D C 1.121 177.449 176.300 0.048 0.000 1.161 78 D CA 0.356 54.417 54.000 0.102 0.000 0.876 78 D CB 1.482 42.314 40.800 0.052 0.000 1.160 78 D HN 0.674 nan 8.370 nan 0.000 0.459 79 T N 0.931 115.505 114.554 0.034 0.000 3.113 79 T HA 0.171 4.521 4.350 0.000 0.000 0.256 79 T C 1.477 176.180 174.700 0.005 0.000 1.131 79 T CA 0.341 62.453 62.100 0.018 0.000 1.074 79 T CB -0.434 68.445 68.868 0.018 0.000 0.944 79 T HN 0.729 nan 8.240 nan 0.000 0.516 80 G N 0.241 109.038 108.800 -0.006 0.000 2.295 80 G HA2 0.240 4.201 3.960 0.000 0.000 0.287 80 G HA3 0.240 4.201 3.960 0.000 0.000 0.287 80 G C 0.353 175.244 174.900 -0.015 0.000 1.055 80 G CA -0.133 44.956 45.100 -0.019 0.000 0.922 80 G HN 1.523 nan 8.290 nan 0.000 0.503 81 G N -1.564 107.229 108.800 -0.011 0.000 2.387 81 G HA2 0.686 4.647 3.960 0.000 0.000 0.294 81 G HA3 0.686 4.647 3.960 0.000 0.000 0.294 81 G C -3.306 171.595 174.900 0.003 0.000 1.509 81 G CA -0.142 44.954 45.100 -0.006 0.000 0.806 81 G HN 0.242 nan 8.290 nan 0.000 0.546 82 P HA 0.411 nan 4.420 nan 0.000 0.276 82 P C 0.353 177.690 177.300 0.061 0.000 1.261 82 P CA -0.640 62.485 63.100 0.042 0.000 0.800 82 P CB 0.655 32.405 31.700 0.083 0.000 1.066 83 I N 0.288 120.913 120.570 0.091 0.000 2.821 83 I HA -0.078 4.092 4.170 0.000 0.000 0.294 83 I C 0.775 176.914 176.117 0.036 0.000 1.210 83 I CA 1.231 62.568 61.300 0.061 0.000 1.430 83 I CB -0.332 37.710 38.000 0.070 0.000 1.356 83 I HN 0.215 nan 8.210 nan 0.000 0.563 84 S N 5.394 121.099 115.700 0.009 0.000 2.549 84 S HA 0.707 5.177 4.470 0.000 0.000 0.297 84 S C -0.461 174.120 174.600 -0.031 0.000 1.115 84 S CA -0.718 57.474 58.200 -0.014 0.000 1.059 84 S CB 2.004 65.192 63.200 -0.020 0.000 1.046 84 S HN 0.475 nan 8.310 nan 0.000 0.506 85 V N 0.680 120.562 119.914 -0.054 0.000 2.876 85 V HA 0.718 4.838 4.120 0.000 0.000 0.312 85 V C -3.107 172.925 176.094 -0.103 0.000 1.085 85 V CA -3.068 59.191 62.300 -0.067 0.000 0.945 85 V CB 1.277 33.061 31.823 -0.065 0.000 1.017 85 V HN 0.550 nan 8.190 nan 0.000 0.428 86 P HA 0.342 nan 4.420 nan 0.000 0.268 86 P C -0.305 176.869 177.300 -0.210 0.000 1.205 86 P CA 0.168 63.181 63.100 -0.145 0.000 0.771 86 P CB 0.953 32.591 31.700 -0.102 0.000 0.858 87 V N -0.287 119.418 119.914 -0.348 0.000 3.158 87 V HA 0.993 5.113 4.120 0.000 0.000 0.315 87 V C 0.346 176.061 176.094 -0.632 0.000 1.148 87 V CA -0.066 61.908 62.300 -0.543 0.000 1.042 87 V CB 1.029 32.351 31.823 -0.835 0.000 1.101 87 V HN 0.941 nan 8.190 nan 0.000 0.448 88 G N 1.493 109.856 108.800 -0.728 0.000 2.545 88 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 88 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 88 G C 0.251 174.997 174.900 -0.256 0.000 1.314 88 G CA 0.234 45.052 45.100 -0.471 0.000 0.906 88 G HN 0.961 nan 8.290 nan 0.000 0.563 89 R N 0.495 120.955 120.500 -0.067 0.000 2.153 89 R HA 0.031 4.371 4.340 0.000 0.000 0.218 89 R C 1.889 178.190 176.300 0.002 0.000 1.072 89 R CA 1.271 57.376 56.100 0.009 0.000 0.990 89 R CB -0.114 30.198 30.300 0.020 0.000 0.889 89 R HN 0.579 nan 8.270 nan 0.000 0.452 90 E N 0.496 120.681 120.200 -0.026 0.000 2.472 90 E HA -0.084 4.266 4.350 0.000 0.000 0.200 90 E C 1.624 178.220 176.600 -0.006 0.000 1.046 90 E CA 1.292 57.683 56.400 -0.016 0.000 0.871 90 E CB 0.029 29.709 29.700 -0.033 0.000 0.806 90 E HN 0.447 nan 8.360 nan 0.000 0.533 91 T N -1.686 112.867 114.554 -0.001 0.000 3.035 91 T HA 0.081 4.431 4.350 0.000 0.000 0.259 91 T C 1.277 176.017 174.700 0.066 0.000 1.078 91 T CA -0.165 61.950 62.100 0.025 0.000 1.132 91 T CB -0.103 68.776 68.868 0.020 0.000 0.900 91 T HN -0.050 nan 8.240 nan 0.000 0.480 92 L N 1.858 123.123 121.223 0.070 0.000 2.514 92 L HA 0.367 4.707 4.340 0.000 0.000 0.280 92 L C 1.797 178.714 176.870 0.079 0.000 1.223 92 L CA 1.089 55.967 54.840 0.063 0.000 0.864 92 L CB -0.149 41.918 42.059 0.013 0.000 1.118 92 L HN 0.565 nan 8.230 nan 0.000 0.494 93 G N 1.197 110.060 108.800 0.105 0.000 2.189 93 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 93 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 93 G C 0.332 175.336 174.900 0.173 0.000 0.975 93 G CA -0.072 45.106 45.100 0.131 0.000 0.644 93 G HN 0.489 nan 8.290 nan 0.000 0.537 94 R N -0.420 120.164 120.500 0.139 0.000 2.828 94 R HA 0.754 5.094 4.340 0.000 0.000 0.264 94 R C 0.077 176.436 176.300 0.098 0.000 1.022 94 R CA -1.024 55.144 56.100 0.115 0.000 1.021 94 R CB 1.032 31.373 30.300 0.069 0.000 1.163 94 R HN 0.250 nan 8.270 nan 0.000 0.494 95 I N 2.295 122.885 120.570 0.033 0.000 2.354 95 I HA 0.425 4.596 4.170 0.000 0.000 0.292 95 I C -0.075 176.071 176.117 0.048 0.000 0.989 95 I CA -0.557 60.766 61.300 0.039 0.000 1.188 95 I CB 1.212 39.163 38.000 -0.083 0.000 1.342 95 I HN 0.276 nan 8.210 nan 0.000 0.457 96 I N 5.644 126.258 120.570 0.075 0.000 2.509 96 I HA 0.326 4.496 4.170 0.000 0.000 0.293 96 I C -0.204 175.950 176.117 0.062 0.000 1.020 96 I CA -0.730 60.597 61.300 0.045 0.000 1.088 96 I CB 1.813 39.825 38.000 0.021 0.000 1.267 96 I HN 0.622 nan 8.210 nan 0.000 0.430 97 N N 4.795 123.522 118.700 0.046 0.000 2.405 97 N HA 0.133 4.873 4.740 0.000 0.000 0.269 97 N C 0.814 176.341 175.510 0.028 0.000 1.249 97 N CA -0.664 52.417 53.050 0.052 0.000 0.974 97 N CB 0.575 39.087 38.487 0.042 0.000 1.204 97 N HN 0.417 nan 8.380 nan 0.000 0.565 98 V N 0.357 120.289 119.914 0.029 0.000 2.278 98 V HA -0.232 3.888 4.120 0.000 0.000 0.251 98 V C 1.697 177.794 176.094 0.004 0.000 1.062 98 V CA 2.371 64.679 62.300 0.012 0.000 1.038 98 V CB -0.910 30.925 31.823 0.021 0.000 0.646 98 V HN 0.690 nan 8.190 nan 0.000 0.447 99 I N -1.375 119.202 120.570 0.010 0.000 3.646 99 I HA 0.430 4.600 4.170 0.000 0.000 0.301 99 I C 1.400 177.516 176.117 -0.001 0.000 1.276 99 I CA 0.752 62.057 61.300 0.008 0.000 1.254 99 I CB -0.737 37.272 38.000 0.014 0.000 1.020 99 I HN 0.466 nan 8.210 nan 0.000 0.473 100 G N 0.960 109.757 108.800 -0.005 0.000 2.141 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 100 G C -0.154 174.741 174.900 -0.009 0.000 0.982 100 G CA -0.112 44.980 45.100 -0.014 0.000 0.662 100 G HN 0.631 nan 8.290 nan 0.000 0.527 101 E N 1.432 121.632 120.200 -0.000 0.000 2.266 101 E HA 0.420 4.770 4.350 0.000 0.000 0.277 101 E C -2.251 174.352 176.600 0.005 0.000 1.018 101 E CA -1.866 54.534 56.400 0.001 0.000 0.840 101 E CB 1.613 31.315 29.700 0.003 0.000 1.082 101 E HN 0.192 nan 8.360 nan 0.000 0.395 102 P HA 0.108 nan 4.420 nan 0.000 0.279 102 P C -0.071 177.228 177.300 -0.001 0.000 1.239 102 P CA 0.089 63.191 63.100 0.004 0.000 0.789 102 P CB 0.447 32.150 31.700 0.005 0.000 0.933 103 I N -1.047 119.517 120.570 -0.009 0.000 3.621 103 I HA 0.296 4.466 4.170 0.000 0.000 0.325 103 I C 0.070 176.152 176.117 -0.058 0.000 1.554 103 I CA -0.329 60.956 61.300 -0.026 0.000 1.053 103 I CB 0.128 38.115 38.000 -0.021 0.000 1.302 103 I HN 0.011 nan 8.210 nan 0.000 0.518 104 D N 0.309 120.682 120.400 -0.045 0.000 2.402 104 D HA 0.040 4.681 4.640 0.000 0.000 0.216 104 D C 0.256 176.560 176.300 0.007 0.000 1.128 104 D CA -0.289 53.682 54.000 -0.049 0.000 0.833 104 D CB -0.139 40.638 40.800 -0.037 0.000 0.971 104 D HN 0.448 nan 8.370 nan 0.000 0.503 105 E N 0.275 120.476 120.200 0.002 0.000 2.269 105 E HA -0.256 4.094 4.350 0.000 0.000 0.223 105 E C -0.235 176.379 176.600 0.023 0.000 1.244 105 E CA 0.318 56.725 56.400 0.012 0.000 0.713 105 E CB -1.095 28.612 29.700 0.012 0.000 1.178 105 E HN 0.378 nan 8.360 nan 0.000 0.370 106 R N -0.005 120.510 120.500 0.025 0.000 2.734 106 R HA 0.317 4.657 4.340 0.000 0.000 0.395 106 R C 0.598 176.911 176.300 0.022 0.000 1.096 106 R CA 0.115 56.233 56.100 0.030 0.000 1.071 106 R CB 1.094 31.422 30.300 0.048 0.000 1.348 106 R HN 0.368 nan 8.270 nan 0.000 0.600 107 G N 1.859 110.667 108.800 0.014 0.000 2.642 107 G HA2 -0.263 3.697 3.960 0.000 0.000 0.231 107 G HA3 -0.263 3.697 3.960 0.000 0.000 0.231 107 G C -2.373 172.531 174.900 0.007 0.000 1.338 107 G CA -1.084 44.022 45.100 0.010 0.000 0.883 107 G HN 0.178 nan 8.290 nan 0.000 0.570 108 P HA 0.517 nan 4.420 nan 0.000 0.273 108 P C 0.001 177.300 177.300 -0.002 0.000 1.250 108 P CA -0.424 62.675 63.100 -0.002 0.000 0.793 108 P CB 0.389 32.086 31.700 -0.004 0.000 1.011 109 I N 1.187 121.751 120.570 -0.009 0.000 2.310 109 I HA 0.183 4.353 4.170 0.000 0.000 0.287 109 I C 0.675 176.777 176.117 -0.025 0.000 1.073 109 I CA -0.221 61.070 61.300 -0.014 0.000 1.216 109 I CB 0.235 38.224 38.000 -0.019 0.000 1.415 109 I HN 0.061 nan 8.210 nan 0.000 0.480 110 K N 5.216 125.604 120.400 -0.020 0.000 2.307 110 K HA 0.164 4.484 4.320 0.000 0.000 0.240 110 K C 0.302 176.881 176.600 -0.035 0.000 1.214 110 K CA -0.214 56.059 56.287 -0.024 0.000 1.149 110 K CB 0.247 32.739 32.500 -0.013 0.000 1.668 110 K HN 0.674 nan 8.250 nan 0.000 0.314 111 S N 0.070 115.735 115.700 -0.058 0.000 2.713 111 S HA 0.277 4.747 4.470 0.000 0.000 0.283 111 S C 0.893 175.442 174.600 -0.084 0.000 1.161 111 S CA -0.831 57.318 58.200 -0.084 0.000 0.999 111 S CB 1.536 64.654 63.200 -0.136 0.000 1.039 111 S HN 0.362 nan 8.310 nan 0.000 0.548 112 K N 0.096 120.440 120.400 -0.093 0.000 2.314 112 K HA 0.307 4.628 4.320 0.000 0.000 0.198 112 K C 0.026 176.571 176.600 -0.091 0.000 1.045 112 K CA 0.429 56.674 56.287 -0.070 0.000 0.988 112 K CB -0.360 32.115 32.500 -0.041 0.000 0.783 112 K HN 0.461 nan 8.250 nan 0.000 0.484 113 L N 0.618 121.747 121.223 -0.157 0.000 2.350 113 L HA 0.446 4.786 4.340 0.000 0.000 0.260 113 L C -0.752 176.000 176.870 -0.197 0.000 1.015 113 L CA -1.002 53.735 54.840 -0.172 0.000 0.821 113 L CB 2.487 44.416 42.059 -0.217 0.000 1.370 113 L HN -0.125 nan 8.230 nan 0.000 0.416 114 R N 1.624 122.038 120.500 -0.144 0.000 2.538 114 R HA 0.522 4.862 4.340 0.000 0.000 0.292 114 R C -1.343 174.895 176.300 -0.102 0.000 1.008 114 R CA -0.871 55.152 56.100 -0.128 0.000 0.896 114 R CB 2.614 32.864 30.300 -0.084 0.000 1.187 114 R HN 0.429 nan 8.270 nan 0.000 0.440 115 K N 2.912 123.249 120.400 -0.105 0.000 2.267 115 K HA 0.475 4.795 4.320 0.000 0.000 0.246 115 K C -2.519 174.057 176.600 -0.039 0.000 0.954 115 K CA -2.137 54.111 56.287 -0.065 0.000 0.824 115 K CB 2.335 34.797 32.500 -0.064 0.000 1.167 115 K HN 0.293 nan 8.250 nan 0.000 0.431 116 P HA 0.063 nan 4.420 nan 0.000 0.271 116 P C 0.651 177.948 177.300 -0.005 0.000 1.216 116 P CA -0.062 63.047 63.100 0.015 0.000 0.776 116 P CB 0.322 32.047 31.700 0.042 0.000 0.881 117 I N -0.645 119.911 120.570 -0.023 0.000 2.830 117 I HA 0.005 4.175 4.170 0.000 0.000 0.263 117 I C 0.677 176.638 176.117 -0.260 0.000 1.230 117 I CA 0.707 61.918 61.300 -0.148 0.000 1.480 117 I CB -0.840 37.038 38.000 -0.202 0.000 1.095 117 I HN 0.254 nan 8.210 nan 0.000 0.455 118 H N 2.718 121.774 119.070 -0.024 0.000 2.556 118 H HA 0.768 5.324 4.556 0.000 0.000 0.310 118 H C -0.484 174.831 175.328 -0.021 0.000 1.057 118 H CA -0.269 55.766 56.048 -0.022 0.000 1.264 118 H CB 1.314 31.067 29.762 -0.014 0.000 1.404 118 H HN 0.406 nan 8.280 nan 0.000 0.462 119 A N 3.781 126.630 122.820 0.049 0.000 2.549 119 A HA 0.271 4.591 4.320 0.000 0.000 0.297 119 A C -0.710 176.883 177.584 0.015 0.000 1.061 119 A CA -0.999 51.053 52.037 0.026 0.000 0.690 119 A CB 1.503 20.505 19.000 0.002 0.000 1.287 119 A HN 0.571 nan 8.150 nan 0.000 0.402 120 D N 3.048 123.457 120.400 0.014 0.000 2.389 120 D HA 0.342 4.982 4.640 0.000 0.000 0.247 120 D C -2.023 174.277 176.300 -0.000 0.000 1.128 120 D CA -0.184 53.822 54.000 0.010 0.000 0.884 120 D CB 0.740 41.548 40.800 0.013 0.000 1.194 120 D HN 0.347 nan 8.370 nan 0.000 0.441 121 P HA 0.172 nan 4.420 nan 0.000 0.272 121 P C -2.537 174.763 177.300 0.000 0.000 1.223 121 P CA -1.062 62.031 63.100 -0.011 0.000 0.784 121 P CB -0.424 31.269 31.700 -0.012 0.000 0.923 122 P HA -0.041 nan 4.420 nan 0.000 0.264 122 P C 0.510 177.820 177.300 0.016 0.000 1.179 122 P CA 0.469 63.568 63.100 -0.003 0.000 0.763 122 P CB 0.101 31.790 31.700 -0.019 0.000 0.806 123 S N 2.470 118.186 115.700 0.026 0.000 2.608 123 S HA 0.127 4.597 4.470 0.000 0.000 0.261 123 S C 0.975 175.628 174.600 0.090 0.000 1.314 123 S CA -0.439 57.802 58.200 0.067 0.000 0.992 123 S CB 0.018 63.258 63.200 0.066 0.000 0.935 123 S HN 0.418 nan 8.310 nan 0.000 0.564 124 F N 1.435 121.386 119.950 0.002 0.000 2.161 124 F HA -0.005 4.522 4.527 0.000 0.000 0.300 124 F C 2.346 178.147 175.800 0.002 0.000 1.089 124 F CA 1.702 59.704 58.000 0.003 0.000 1.282 124 F CB -0.829 38.173 39.000 0.005 0.000 1.010 124 F HN 0.715 nan 8.300 nan 0.000 0.485 125 A N -0.309 122.582 122.820 0.118 0.000 2.066 125 A HA -0.102 4.218 4.320 0.000 0.000 0.218 125 A C 1.970 179.514 177.584 -0.066 0.000 1.157 125 A CA 1.363 53.411 52.037 0.019 0.000 0.670 125 A CB -0.700 18.358 19.000 0.096 0.000 0.804 125 A HN 0.548 nan 8.150 nan 0.000 0.453 126 E N 0.152 120.321 120.200 -0.052 0.000 2.482 126 E HA -0.039 4.311 4.350 0.000 0.000 0.196 126 E C 0.106 176.651 176.600 -0.091 0.000 1.047 126 E CA -0.047 56.320 56.400 -0.055 0.000 0.869 126 E CB 0.087 29.771 29.700 -0.028 0.000 0.836 126 E HN 0.559 nan 8.360 nan 0.000 0.520 127 Q N 0.428 120.132 119.800 -0.159 0.000 2.392 127 Q HA 0.159 4.500 4.340 0.000 0.000 0.262 127 Q C -0.364 175.546 176.000 -0.150 0.000 1.003 127 Q CA 0.313 56.011 55.803 -0.175 0.000 0.888 127 Q CB 1.703 30.269 28.738 -0.286 0.000 1.260 127 Q HN -0.076 nan 8.270 nan 0.000 0.435 128 S N 0.819 116.455 115.700 -0.107 0.000 2.614 128 S HA 0.525 4.995 4.470 0.000 0.000 0.288 128 S C -1.015 173.546 174.600 -0.065 0.000 1.137 128 S CA -0.577 57.574 58.200 -0.081 0.000 0.992 128 S CB 0.922 64.088 63.200 -0.057 0.000 1.026 128 S HN 0.587 nan 8.310 nan 0.000 0.486 129 T N 1.295 115.814 114.554 -0.059 0.000 2.856 129 T HA 0.848 5.198 4.350 0.000 0.000 0.283 129 T C -0.376 174.310 174.700 -0.024 0.000 1.008 129 T CA -0.715 61.360 62.100 -0.041 0.000 0.997 129 T CB 1.408 70.249 68.868 -0.044 0.000 0.992 129 T HN 0.797 nan 8.240 nan 0.000 0.454 130 S N 0.430 116.122 115.700 -0.013 0.000 2.579 130 S HA 0.750 5.220 4.470 0.000 0.000 0.272 130 S C -0.665 173.939 174.600 0.007 0.000 1.141 130 S CA -0.925 57.273 58.200 -0.003 0.000 0.843 130 S CB 1.504 64.704 63.200 -0.002 0.000 1.122 130 S HN 1.425 nan 8.310 nan 0.000 0.468 131 A N 0.958 123.786 122.820 0.012 0.000 3.150 131 A HA 0.587 4.907 4.320 0.000 0.000 0.328 131 A C -0.168 177.434 177.584 0.030 0.000 1.104 131 A CA -0.419 51.631 52.037 0.022 0.000 0.937 131 A CB -0.351 18.660 19.000 0.019 0.000 1.073 131 A HN 0.758 nan 8.150 nan 0.000 0.497 132 E N 1.528 121.748 120.200 0.033 0.000 2.113 132 E HA 0.434 4.784 4.350 0.000 0.000 0.273 132 E C -0.795 175.838 176.600 0.055 0.000 0.924 132 E CA -0.562 55.860 56.400 0.038 0.000 0.764 132 E CB 0.821 30.538 29.700 0.029 0.000 1.104 132 E HN 0.615 nan 8.360 nan 0.000 0.406 133 I N 4.539 125.145 120.570 0.060 0.000 2.598 133 I HA -0.056 4.114 4.170 0.000 0.000 0.284 133 I C -0.000 176.163 176.117 0.076 0.000 1.140 133 I CA -0.052 61.294 61.300 0.076 0.000 1.420 133 I CB 0.294 38.337 38.000 0.073 0.000 1.387 133 I HN 0.367 nan 8.210 nan 0.000 0.553 134 L N 7.846 129.131 121.223 0.104 0.000 2.272 134 L HA 0.322 4.662 4.340 0.000 0.000 0.284 134 L C 0.107 177.029 176.870 0.087 0.000 1.045 134 L CA -0.077 54.829 54.840 0.110 0.000 0.842 134 L CB 0.620 42.771 42.059 0.153 0.000 1.224 134 L HN 0.540 nan 8.230 nan 0.000 0.430 135 E N 2.096 122.325 120.200 0.048 0.000 2.344 135 E HA 0.105 4.455 4.350 0.000 0.000 0.270 135 E C 0.291 176.893 176.600 0.005 0.000 1.021 135 E CA 0.627 57.032 56.400 0.009 0.000 0.887 135 E CB 0.878 30.578 29.700 -0.001 0.000 0.997 135 E HN 0.815 nan 8.360 nan 0.000 0.429 136 T N 0.468 115.000 114.554 -0.036 0.000 2.955 136 T HA 0.291 4.641 4.350 0.000 0.000 0.251 136 T C 1.315 175.963 174.700 -0.087 0.000 1.002 136 T CA 0.493 62.565 62.100 -0.048 0.000 0.970 136 T CB 0.528 69.349 68.868 -0.078 0.000 1.091 136 T HN 0.683 nan 8.240 nan 0.000 0.495 137 G N 1.803 110.554 108.800 -0.082 0.000 2.195 137 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 137 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 137 G C -0.009 174.847 174.900 -0.073 0.000 0.984 137 G CA 0.027 45.079 45.100 -0.080 0.000 0.633 137 G HN 0.674 nan 8.290 nan 0.000 0.525 138 I N 1.319 121.840 120.570 -0.081 0.000 2.325 138 I HA 0.277 4.447 4.170 0.000 0.000 0.291 138 I C 1.611 177.713 176.117 -0.024 0.000 1.019 138 I CA -0.632 60.666 61.300 -0.003 0.000 1.302 138 I CB 1.305 39.318 38.000 0.023 0.000 1.401 138 I HN -0.014 nan 8.210 nan 0.000 0.485 139 K N 4.065 124.455 120.400 -0.017 0.000 1.991 139 K HA -0.188 4.132 4.320 0.000 0.000 0.212 139 K C 1.945 178.453 176.600 -0.154 0.000 1.049 139 K CA 1.961 58.184 56.287 -0.108 0.000 0.932 139 K CB -0.240 32.192 32.500 -0.112 0.000 0.717 139 K HN 0.713 nan 8.250 nan 0.000 0.441 140 V N -0.473 119.395 119.914 -0.077 0.000 2.231 140 V HA -0.282 3.838 4.120 0.000 0.000 0.250 140 V C 2.221 178.266 176.094 -0.082 0.000 1.058 140 V CA 2.029 64.284 62.300 -0.074 0.000 1.022 140 V CB -1.235 30.605 31.823 0.029 0.000 0.640 140 V HN 0.048 nan 8.190 nan 0.000 0.445 141 V N 1.152 121.033 119.914 -0.054 0.000 2.237 141 V HA -0.261 3.859 4.120 0.000 0.000 0.245 141 V C 2.527 178.522 176.094 -0.165 0.000 1.046 141 V CA 2.625 64.828 62.300 -0.160 0.000 1.007 141 V CB -1.132 30.483 31.823 -0.348 0.000 0.638 141 V HN 0.513 nan 8.190 nan 0.000 0.445 142 D N -0.272 120.036 120.400 -0.154 0.000 2.182 142 D HA -0.140 4.500 4.640 0.000 0.000 0.201 142 D C 1.779 178.044 176.300 -0.058 0.000 0.986 142 D CA 1.100 55.031 54.000 -0.115 0.000 0.847 142 D CB -0.186 40.537 40.800 -0.129 0.000 0.942 142 D HN 0.372 nan 8.370 nan 0.000 0.467 143 L N -0.721 120.442 121.223 -0.101 0.000 2.168 143 L HA 0.149 4.489 4.340 0.000 0.000 0.203 143 L C 1.608 178.497 176.870 0.032 0.000 1.078 143 L CA 1.268 56.086 54.840 -0.036 0.000 0.780 143 L CB 0.045 41.911 42.059 -0.322 0.000 0.939 143 L HN -0.002 nan 8.230 nan 0.000 0.451 144 L N -1.057 120.125 121.223 -0.069 0.000 2.467 144 L HA 0.399 4.739 4.340 0.000 0.000 0.213 144 L C 0.755 177.598 176.870 -0.045 0.000 1.053 144 L CA 0.508 55.299 54.840 -0.081 0.000 0.847 144 L CB 0.004 42.001 42.059 -0.104 0.000 1.075 144 L HN 0.177 nan 8.230 nan 0.000 0.479 145 A N 0.451 123.260 122.820 -0.020 0.000 3.370 145 A HA 0.518 4.838 4.320 0.000 0.000 0.295 145 A C -2.639 174.978 177.584 0.055 0.000 1.030 145 A CA -0.963 51.094 52.037 0.034 0.000 0.883 145 A CB -0.228 18.813 19.000 0.068 0.000 1.191 145 A HN -0.125 nan 8.150 nan 0.000 0.507 146 P HA 0.212 nan 4.420 nan 0.000 0.268 146 P C -0.532 176.888 177.300 0.201 0.000 1.205 146 P CA 0.297 63.423 63.100 0.044 0.000 0.771 146 P CB 0.306 32.064 31.700 0.096 0.000 0.858 147 Y N 0.940 121.286 120.300 0.076 0.000 2.314 147 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 147 Y C 1.043 176.974 175.900 0.051 0.000 1.266 147 Y CA -1.487 56.654 58.100 0.068 0.000 1.391 147 Y CB -0.049 38.458 38.460 0.078 0.000 1.306 147 Y HN 0.340 nan 8.280 nan 0.000 0.558 148 A N 2.950 125.888 122.820 0.196 0.000 2.330 148 A HA 0.554 4.874 4.320 0.000 0.000 0.327 148 A C -0.119 177.506 177.584 0.069 0.000 1.155 148 A CA -1.032 51.068 52.037 0.105 0.000 0.803 148 A CB 0.613 19.654 19.000 0.067 0.000 1.208 148 A HN 0.759 nan 8.150 nan 0.000 0.477 149 R N 1.095 121.632 120.500 0.062 0.000 2.421 149 R HA 0.321 4.661 4.340 0.000 0.000 0.305 149 R C 1.085 177.397 176.300 0.020 0.000 1.039 149 R CA 1.254 57.381 56.100 0.046 0.000 1.003 149 R CB 0.224 30.554 30.300 0.049 0.000 0.959 149 R HN 1.622 nan 8.270 nan 0.000 0.427 150 G N 2.148 110.949 108.800 0.001 0.000 2.143 150 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 150 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 150 G C 0.407 175.287 174.900 -0.033 0.000 0.991 150 G CA 0.012 45.101 45.100 -0.018 0.000 0.689 150 G HN 0.862 nan 8.290 nan 0.000 0.522 151 G N -0.905 107.872 108.800 -0.039 0.000 2.671 151 G HA2 0.683 4.643 3.960 0.000 0.000 0.275 151 G HA3 0.683 4.643 3.960 0.000 0.000 0.275 151 G C -0.328 174.524 174.900 -0.081 0.000 1.368 151 G CA -0.710 44.364 45.100 -0.044 0.000 1.044 151 G HN 0.389 nan 8.290 nan 0.000 0.543 152 K N -0.693 119.664 120.400 -0.072 0.000 2.324 152 K HA 0.595 4.915 4.320 0.000 0.000 0.253 152 K C -1.210 175.322 176.600 -0.114 0.000 0.932 152 K CA -0.297 55.933 56.287 -0.094 0.000 0.799 152 K CB 2.431 34.901 32.500 -0.051 0.000 1.154 152 K HN 0.256 nan 8.250 nan 0.000 0.425 153 I N 1.123 121.585 120.570 -0.179 0.000 2.498 153 I HA 0.411 4.582 4.170 0.000 0.000 0.290 153 I C -0.087 175.944 176.117 -0.143 0.000 1.032 153 I CA -0.621 60.522 61.300 -0.262 0.000 1.073 153 I CB 2.374 40.011 38.000 -0.605 0.000 1.251 153 I HN 0.658 nan 8.210 nan 0.000 0.426 154 G N 6.643 115.427 108.800 -0.027 0.000 2.478 154 G HA2 0.681 4.641 3.960 0.000 0.000 0.317 154 G HA3 0.681 4.641 3.960 0.000 0.000 0.317 154 G C -0.901 174.061 174.900 0.104 0.000 1.259 154 G CA -0.493 44.627 45.100 0.034 0.000 0.933 154 G HN 0.447 nan 8.290 nan 0.000 0.478 155 L N 2.586 123.785 121.223 -0.039 0.000 2.272 155 L HA 0.409 4.750 4.340 0.000 0.000 0.284 155 L C -0.801 176.018 176.870 -0.085 0.000 1.045 155 L CA -0.644 54.182 54.840 -0.023 0.000 0.842 155 L CB 0.657 42.690 42.059 -0.043 0.000 1.224 155 L HN 0.317 nan 8.230 nan 0.000 0.430 156 F N 1.635 121.520 119.950 -0.109 0.000 2.411 156 F HA 0.678 5.205 4.527 0.000 0.000 0.350 156 F C 0.971 176.707 175.800 -0.106 0.000 1.114 156 F CA -0.419 57.512 58.000 -0.114 0.000 1.135 156 F CB 1.766 40.704 39.000 -0.102 0.000 1.120 156 F HN 0.404 nan 8.300 nan 0.000 0.495 157 G N 1.259 110.054 108.800 -0.008 0.000 2.733 157 G HA2 0.534 4.495 3.960 0.000 0.000 0.297 157 G HA3 0.534 4.495 3.960 0.000 0.000 0.297 157 G C -0.540 174.239 174.900 -0.201 0.000 1.422 157 G CA -0.586 44.481 45.100 -0.055 0.000 0.942 157 G HN 0.910 nan 8.290 nan 0.000 0.510 158 G N -0.415 108.256 108.800 -0.216 0.000 2.553 158 G HA2 0.632 4.592 3.960 0.000 0.000 0.278 158 G HA3 0.632 4.592 3.960 0.000 0.000 0.278 158 G C 0.754 175.525 174.900 -0.217 0.000 1.349 158 G CA 0.270 45.151 45.100 -0.367 0.000 1.037 158 G HN 1.575 nan 8.290 nan 0.000 0.508 159 A N -1.058 121.684 122.820 -0.131 0.000 2.553 159 A HA 0.484 4.804 4.320 0.000 0.000 0.258 159 A C 1.542 179.166 177.584 0.066 0.000 1.069 159 A CA 1.111 53.210 52.037 0.103 0.000 0.767 159 A CB -0.970 18.126 19.000 0.159 0.000 0.997 159 A HN 2.572 nan 8.150 nan 0.000 0.512 160 G N 1.149 110.004 108.800 0.092 0.000 2.295 160 G HA2 -0.107 3.853 3.960 0.000 0.000 0.287 160 G HA3 -0.107 3.853 3.960 0.000 0.000 0.287 160 G C 0.587 175.527 174.900 0.066 0.000 1.055 160 G CA 0.811 45.954 45.100 0.071 0.000 0.922 160 G HN 2.227 nan 8.290 nan 0.000 0.503 161 V N -4.074 115.880 119.914 0.067 0.000 3.661 161 V HA 0.707 4.827 4.120 0.000 0.000 0.271 161 V C 1.609 177.789 176.094 0.143 0.000 1.315 161 V CA 1.187 63.536 62.300 0.081 0.000 1.072 161 V CB 0.515 32.348 31.823 0.016 0.000 0.830 161 V HN 2.078 nan 8.190 nan 0.000 0.443 162 G N 0.315 109.198 108.800 0.138 0.000 2.456 162 G HA2 -0.137 3.823 3.960 0.000 0.000 0.208 162 G HA3 -0.137 3.823 3.960 0.000 0.000 0.208 162 G C 0.610 175.646 174.900 0.227 0.000 1.004 162 G CA 0.149 45.366 45.100 0.194 0.000 0.791 162 G HN 0.349 nan 8.290 nan 0.000 0.537 163 K N 0.132 120.629 120.400 0.162 0.000 2.032 163 K HA -0.092 4.228 4.320 0.000 0.000 0.209 163 K C 2.480 179.223 176.600 0.238 0.000 1.048 163 K CA 2.022 58.410 56.287 0.167 0.000 0.927 163 K CB -0.232 32.337 32.500 0.115 0.000 0.712 163 K HN 0.327 nan 8.250 nan 0.000 0.441 164 T N 0.910 115.590 114.554 0.209 0.000 2.770 164 T HA -0.067 4.283 4.350 0.000 0.000 0.263 164 T C 2.071 176.907 174.700 0.227 0.000 1.039 164 T CA 0.880 63.108 62.100 0.214 0.000 1.142 164 T CB -0.169 68.805 68.868 0.176 0.000 0.868 164 T HN -0.070 nan 8.240 nan 0.000 0.435 165 V N 0.950 120.997 119.914 0.223 0.000 2.407 165 V HA -0.129 3.991 4.120 0.000 0.000 0.248 165 V C 1.988 178.282 176.094 0.335 0.000 1.055 165 V CA 1.488 63.931 62.300 0.238 0.000 1.049 165 V CB -0.697 31.241 31.823 0.193 0.000 0.662 165 V HN 0.376 nan 8.190 nan 0.000 0.455 166 F N -0.104 120.007 119.950 0.268 0.000 2.075 166 F HA -0.164 4.363 4.527 0.000 0.000 0.297 166 F C 2.218 178.149 175.800 0.219 0.000 1.113 166 F CA 1.791 59.989 58.000 0.330 0.000 1.218 166 F CB -0.147 39.029 39.000 0.294 0.000 0.984 166 F HN -0.000 nan 8.300 nan 0.000 0.472 167 I N -0.060 120.757 120.570 0.412 0.000 2.118 167 I HA -0.405 3.765 4.170 0.000 0.000 0.241 167 I C 2.389 178.575 176.117 0.115 0.000 1.070 167 I CA 1.744 63.219 61.300 0.292 0.000 1.327 167 I CB -0.660 37.519 38.000 0.299 0.000 1.034 167 I HN 0.316 nan 8.210 nan 0.000 0.405 168 Q N 0.021 119.878 119.800 0.095 0.000 2.061 168 Q HA -0.305 4.035 4.340 0.000 0.000 0.204 168 Q C 2.098 178.052 176.000 -0.077 0.000 0.984 168 Q CA 1.991 57.790 55.803 -0.008 0.000 0.846 168 Q CB -0.198 28.559 28.738 0.031 0.000 0.902 168 Q HN 0.379 nan 8.270 nan 0.000 0.421 169 E N 0.864 121.011 120.200 -0.089 0.000 2.085 169 E HA -0.167 4.183 4.350 0.000 0.000 0.194 169 E C 1.796 178.236 176.600 -0.267 0.000 0.994 169 E CA 0.957 57.194 56.400 -0.271 0.000 0.801 169 E CB -0.182 29.154 29.700 -0.607 0.000 0.743 169 E HN 0.283 nan 8.360 nan 0.000 0.453 170 L N -0.139 120.987 121.223 -0.162 0.000 2.083 170 L HA -0.137 4.203 4.340 0.000 0.000 0.209 170 L C 2.322 179.176 176.870 -0.027 0.000 1.083 170 L CA 0.893 55.715 54.840 -0.030 0.000 0.752 170 L CB -0.267 41.907 42.059 0.191 0.000 0.899 170 L HN 0.241 nan 8.230 nan 0.000 0.433 171 I N -0.297 120.163 120.570 -0.184 0.000 2.286 171 I HA -0.271 3.899 4.170 0.000 0.000 0.245 171 I C 2.256 178.276 176.117 -0.162 0.000 1.104 171 I CA 1.288 62.389 61.300 -0.331 0.000 1.397 171 I CB -0.337 37.339 38.000 -0.539 0.000 1.072 171 I HN 0.322 nan 8.210 nan 0.000 0.417 172 N N 1.218 119.831 118.700 -0.145 0.000 2.205 172 N HA -0.203 4.537 4.740 0.000 0.000 0.186 172 N C 1.518 176.974 175.510 -0.091 0.000 1.015 172 N CA 1.636 54.619 53.050 -0.111 0.000 0.862 172 N CB -0.023 38.394 38.487 -0.118 0.000 0.986 172 N HN 0.228 nan 8.380 nan 0.000 0.429 173 N N -0.554 118.086 118.700 -0.099 0.000 2.305 173 N HA 0.093 4.834 4.740 0.000 0.000 0.179 173 N C 1.395 176.897 175.510 -0.014 0.000 1.019 173 N CA 1.045 54.049 53.050 -0.076 0.000 0.869 173 N CB 0.126 38.541 38.487 -0.119 0.000 1.000 173 N HN 0.411 nan 8.380 nan 0.000 0.431 174 I N -0.154 120.432 120.570 0.026 0.000 3.194 174 I HA 0.197 4.367 4.170 0.000 0.000 0.271 174 I C 2.031 178.216 176.117 0.113 0.000 1.150 174 I CA 0.277 61.628 61.300 0.086 0.000 1.440 174 I CB -0.288 37.785 38.000 0.122 0.000 1.276 174 I HN -0.101 nan 8.210 nan 0.000 0.457 175 A N 1.290 124.176 122.820 0.110 0.000 2.070 175 A HA -0.162 4.158 4.320 0.000 0.000 0.220 175 A C 2.249 179.884 177.584 0.084 0.000 1.159 175 A CA 1.400 53.511 52.037 0.122 0.000 0.656 175 A CB -0.473 18.589 19.000 0.104 0.000 0.800 175 A HN 0.290 nan 8.150 nan 0.000 0.453 176 K N -0.444 119.981 120.400 0.041 0.000 1.978 176 K HA -0.099 4.221 4.320 0.000 0.000 0.214 176 K C 1.243 177.866 176.600 0.039 0.000 1.049 176 K CA 1.495 57.796 56.287 0.024 0.000 0.939 176 K CB -0.228 32.272 32.500 -0.000 0.000 0.721 176 K HN 0.391 nan 8.250 nan 0.000 0.441 177 A N 0.534 123.383 122.820 0.048 0.000 3.106 177 A HA 0.108 4.428 4.320 0.000 0.000 0.306 177 A C 0.488 178.109 177.584 0.061 0.000 1.192 177 A CA -0.189 51.869 52.037 0.034 0.000 0.994 177 A CB -0.250 18.758 19.000 0.013 0.000 1.107 177 A HN 0.332 nan 8.150 nan 0.000 0.585 178 H N -0.101 118.959 119.070 -0.017 0.000 2.431 178 H HA 0.280 4.836 4.556 0.000 0.000 0.295 178 H C 1.831 177.115 175.328 -0.073 0.000 1.038 178 H CA 2.184 58.215 56.048 -0.028 0.000 1.360 178 H CB 0.396 30.155 29.762 -0.004 0.000 1.433 178 H HN 0.697 nan 8.280 nan 0.000 0.536 179 G N -0.904 107.821 108.800 -0.126 0.000 2.336 179 G HA2 -0.282 3.678 3.960 0.000 0.000 0.233 179 G HA3 -0.282 3.678 3.960 0.000 0.000 0.233 179 G C 1.101 175.799 174.900 -0.337 0.000 1.053 179 G CA 0.594 45.559 45.100 -0.225 0.000 0.625 179 G HN 0.850 nan 8.290 nan 0.000 0.511 180 G N -0.270 108.331 108.800 -0.332 0.000 2.624 180 G HA2 0.568 4.528 3.960 0.000 0.000 0.217 180 G HA3 0.568 4.528 3.960 0.000 0.000 0.217 180 G C -0.262 174.329 174.900 -0.514 0.000 1.506 180 G CA -0.240 44.607 45.100 -0.422 0.000 1.072 180 G HN 0.434 nan 8.290 nan 0.000 0.568 181 F N -0.747 119.165 119.950 -0.063 0.000 2.538 181 F HA 0.611 5.138 4.527 0.000 0.000 0.325 181 F C 0.360 176.069 175.800 -0.152 0.000 1.066 181 F CA -0.841 57.023 58.000 -0.225 0.000 0.946 181 F CB 2.406 40.981 39.000 -0.708 0.000 1.199 181 F HN 0.203 nan 8.300 nan 0.000 0.473 182 S N 0.970 116.742 115.700 0.119 0.000 2.503 182 S HA 0.791 5.261 4.470 0.000 0.000 0.301 182 S C -1.026 173.654 174.600 0.133 0.000 1.087 182 S CA -0.819 57.465 58.200 0.141 0.000 1.042 182 S CB 2.005 65.375 63.200 0.282 0.000 1.043 182 S HN 0.310 nan 8.310 nan 0.000 0.489 183 V N 3.121 123.120 119.914 0.142 0.000 2.448 183 V HA 0.507 4.627 4.120 0.000 0.000 0.295 183 V C -1.038 175.184 176.094 0.214 0.000 1.025 183 V CA -0.676 61.713 62.300 0.148 0.000 0.859 183 V CB 1.210 33.093 31.823 0.099 0.000 0.988 183 V HN 0.862 nan 8.190 nan 0.000 0.431 184 F N 3.280 123.264 119.950 0.057 0.000 2.443 184 F HA 0.708 5.235 4.527 0.000 0.000 0.335 184 F C 0.354 176.038 175.800 -0.192 0.000 1.104 184 F CA 0.052 58.054 58.000 0.003 0.000 1.013 184 F CB 1.809 40.798 39.000 -0.018 0.000 1.136 184 F HN 0.501 nan 8.300 nan 0.000 0.470 185 T N 3.984 118.195 114.554 -0.570 0.000 2.824 185 T HA 0.582 4.932 4.350 0.000 0.000 0.282 185 T C -0.162 174.201 174.700 -0.562 0.000 0.993 185 T CA -0.731 61.088 62.100 -0.469 0.000 0.967 185 T CB 1.497 70.176 68.868 -0.315 0.000 0.960 185 T HN 0.850 nan 8.240 nan 0.000 0.441 186 G N 1.257 109.858 108.800 -0.332 0.000 2.335 186 G HA2 0.555 4.516 3.960 0.000 0.000 0.314 186 G HA3 0.555 4.516 3.960 0.000 0.000 0.314 186 G C -0.811 174.134 174.900 0.074 0.000 1.129 186 G CA -0.490 44.667 45.100 0.094 0.000 0.912 186 G HN 0.669 nan 8.290 nan 0.000 0.443 187 V N 2.456 122.398 119.914 0.046 0.000 2.326 187 V HA 0.602 4.723 4.120 0.000 0.000 0.281 187 V C 1.028 177.164 176.094 0.070 0.000 1.015 187 V CA 0.244 62.570 62.300 0.044 0.000 0.823 187 V CB 0.796 32.622 31.823 0.005 0.000 1.009 187 V HN 1.459 nan 8.190 nan 0.000 0.436 188 G N 3.394 112.241 108.800 0.078 0.000 2.295 188 G HA2 -0.178 3.782 3.960 0.000 0.000 0.287 188 G HA3 -0.178 3.782 3.960 0.000 0.000 0.287 188 G C 0.068 175.012 174.900 0.072 0.000 1.055 188 G CA 0.373 45.506 45.100 0.056 0.000 0.922 188 G HN 0.585 nan 8.290 nan 0.000 0.503 189 E N -0.905 119.366 120.200 0.118 0.000 2.518 189 E HA 0.452 4.802 4.350 0.000 0.000 0.241 189 E C 0.749 177.414 176.600 0.109 0.000 0.899 189 E CA -1.050 55.425 56.400 0.125 0.000 0.888 189 E CB 0.724 30.530 29.700 0.176 0.000 1.426 189 E HN 0.355 nan 8.360 nan 0.000 0.401 190 R N 0.427 120.988 120.500 0.102 0.000 2.401 190 R HA 0.158 4.498 4.340 0.000 0.000 0.299 190 R C 1.117 177.434 176.300 0.029 0.000 1.064 190 R CA 0.138 56.274 56.100 0.060 0.000 1.000 190 R CB 0.273 30.607 30.300 0.057 0.000 0.973 190 R HN 0.431 nan 8.270 nan 0.000 0.438 191 T N 2.389 116.937 114.554 -0.009 0.000 2.759 191 T HA -0.220 4.130 4.350 0.000 0.000 0.269 191 T C 1.782 176.420 174.700 -0.104 0.000 1.042 191 T CA 1.364 63.414 62.100 -0.083 0.000 1.140 191 T CB -0.158 68.667 68.868 -0.070 0.000 0.864 191 T HN 0.578 nan 8.240 nan 0.000 0.455 192 R N 1.327 121.799 120.500 -0.046 0.000 2.112 192 R HA -0.213 4.127 4.340 0.000 0.000 0.242 192 R C 2.181 178.459 176.300 -0.038 0.000 1.137 192 R CA 2.125 58.205 56.100 -0.033 0.000 0.944 192 R CB -0.267 30.034 30.300 0.001 0.000 0.857 192 R HN 0.505 nan 8.270 nan 0.000 0.435 193 E N -0.957 119.236 120.200 -0.011 0.000 2.153 193 E HA -0.137 4.213 4.350 0.000 0.000 0.194 193 E C 1.895 178.467 176.600 -0.047 0.000 0.988 193 E CA 0.992 57.398 56.400 0.011 0.000 0.811 193 E CB -0.200 29.549 29.700 0.081 0.000 0.746 193 E HN 0.654 nan 8.360 nan 0.000 0.466 194 G N 1.786 110.485 108.800 -0.168 0.000 2.433 194 G HA2 -0.340 3.620 3.960 0.000 0.000 0.216 194 G HA3 -0.340 3.620 3.960 0.000 0.000 0.216 194 G C 1.420 176.152 174.900 -0.280 0.000 1.186 194 G CA 0.776 45.594 45.100 -0.470 0.000 0.779 194 G HN 0.214 nan 8.290 nan 0.000 0.543 195 N N 0.968 119.545 118.700 -0.206 0.000 2.137 195 N HA -0.145 4.595 4.740 0.000 0.000 0.190 195 N C 1.567 177.072 175.510 -0.007 0.000 1.017 195 N CA 1.662 54.668 53.050 -0.074 0.000 0.859 195 N CB -0.245 38.203 38.487 -0.065 0.000 1.002 195 N HN 0.195 nan 8.380 nan 0.000 0.428 196 D N 0.721 121.105 120.400 -0.026 0.000 2.117 196 D HA -0.122 4.518 4.640 0.000 0.000 0.198 196 D C 2.018 178.308 176.300 -0.016 0.000 0.982 196 D CA 0.443 54.437 54.000 -0.011 0.000 0.828 196 D CB -0.244 40.555 40.800 -0.002 0.000 0.967 196 D HN 0.259 nan 8.370 nan 0.000 0.464 197 L N -0.035 121.168 121.223 -0.033 0.000 2.072 197 L HA -0.144 4.196 4.340 0.000 0.000 0.205 197 L C 2.260 179.136 176.870 0.011 0.000 1.079 197 L CA 1.246 56.049 54.840 -0.062 0.000 0.752 197 L CB -0.601 41.356 42.059 -0.170 0.000 0.906 197 L HN -0.053 nan 8.230 nan 0.000 0.436 198 Y N 0.609 120.855 120.300 -0.090 0.000 2.151 198 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 198 Y C 2.906 178.777 175.900 -0.047 0.000 1.166 198 Y CA 2.212 60.281 58.100 -0.053 0.000 1.163 198 Y CB -0.335 38.091 38.460 -0.057 0.000 0.974 198 Y HN 0.206 nan 8.280 nan 0.000 0.511 199 R N -0.048 120.430 120.500 -0.036 0.000 2.092 199 R HA -0.199 4.141 4.340 0.000 0.000 0.231 199 R C 2.234 178.471 176.300 -0.105 0.000 1.119 199 R CA 1.697 57.733 56.100 -0.107 0.000 0.970 199 R CB -0.243 30.029 30.300 -0.046 0.000 0.864 199 R HN 0.381 nan 8.270 nan 0.000 0.440 200 E N 0.255 120.411 120.200 -0.073 0.000 2.051 200 E HA -0.177 4.173 4.350 0.000 0.000 0.192 200 E C 1.903 178.453 176.600 -0.083 0.000 0.991 200 E CA 1.620 57.977 56.400 -0.071 0.000 0.799 200 E CB -0.019 29.642 29.700 -0.066 0.000 0.748 200 E HN 0.196 nan 8.360 nan 0.000 0.449 201 M N 0.332 119.879 119.600 -0.088 0.000 2.202 201 M HA -0.148 4.332 4.480 0.000 0.000 0.262 201 M C 1.990 178.229 176.300 -0.100 0.000 1.063 201 M CA 1.593 56.846 55.300 -0.078 0.000 1.097 201 M CB -0.644 31.932 32.600 -0.040 0.000 1.382 201 M HN 0.082 nan 8.290 nan 0.000 0.413 202 K N -0.119 120.185 120.400 -0.162 0.000 2.167 202 K HA -0.075 4.245 4.320 0.000 0.000 0.203 202 K C 1.874 178.411 176.600 -0.107 0.000 1.052 202 K CA 0.824 57.010 56.287 -0.167 0.000 0.956 202 K CB 0.065 32.409 32.500 -0.260 0.000 0.735 202 K HN 0.433 nan 8.250 nan 0.000 0.451 203 E N -0.049 120.095 120.200 -0.093 0.000 2.170 203 E HA -0.072 4.278 4.350 0.000 0.000 0.191 203 E C 1.497 178.065 176.600 -0.053 0.000 0.981 203 E CA 1.343 57.702 56.400 -0.067 0.000 0.830 203 E CB 0.254 29.917 29.700 -0.062 0.000 0.775 203 E HN 0.342 nan 8.360 nan 0.000 0.470 204 T N -2.253 112.269 114.554 -0.054 0.000 3.169 204 T HA 0.205 4.555 4.350 0.000 0.000 0.250 204 T C 1.378 176.058 174.700 -0.033 0.000 1.111 204 T CA 0.306 62.381 62.100 -0.042 0.000 1.010 204 T CB 0.279 69.120 68.868 -0.045 0.000 0.984 204 T HN 0.200 nan 8.240 nan 0.000 0.537 205 G N 0.730 109.508 108.800 -0.037 0.000 2.305 205 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 205 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 205 G C 0.597 175.491 174.900 -0.010 0.000 1.036 205 G CA 0.280 45.365 45.100 -0.025 0.000 0.887 205 G HN 0.635 nan 8.290 nan 0.000 0.505 206 V N -1.000 118.908 119.914 -0.011 0.000 2.949 206 V HA 0.352 4.472 4.120 0.000 0.000 0.245 206 V C 1.509 177.619 176.094 0.027 0.000 1.086 206 V CA 0.876 63.185 62.300 0.015 0.000 1.097 206 V CB 0.201 32.033 31.823 0.015 0.000 0.762 206 V HN 0.446 nan 8.190 nan 0.000 0.470 207 I N 1.481 122.052 120.570 0.001 0.000 2.359 207 I HA 0.377 4.547 4.170 0.000 0.000 0.294 207 I C -0.472 175.630 176.117 -0.025 0.000 0.987 207 I CA -0.094 61.208 61.300 0.002 0.000 1.225 207 I CB 1.465 39.458 38.000 -0.012 0.000 1.366 207 I HN 0.152 nan 8.210 nan 0.000 0.466 208 N N 5.717 124.416 118.700 -0.002 0.000 2.519 208 N HA 0.347 5.087 4.740 0.000 0.000 0.286 208 N C -0.005 175.507 175.510 0.002 0.000 1.079 208 N CA -0.472 52.573 53.050 -0.009 0.000 0.878 208 N CB 1.256 39.746 38.487 0.005 0.000 1.375 208 N HN 0.506 nan 8.380 nan 0.000 0.514 209 L N 1.565 122.781 121.223 -0.012 0.000 2.711 209 L HA 0.145 4.485 4.340 0.000 0.000 0.242 209 L C 0.915 177.790 176.870 0.009 0.000 1.153 209 L CA 0.576 55.418 54.840 0.005 0.000 0.898 209 L CB -0.083 41.973 42.059 -0.004 0.000 1.044 209 L HN 0.611 nan 8.230 nan 0.000 0.437 210 E N -0.759 119.446 120.200 0.008 0.000 2.367 210 E HA 0.176 4.527 4.350 0.000 0.000 0.204 210 E C 1.135 177.745 176.600 0.017 0.000 0.840 210 E CA 0.631 57.038 56.400 0.010 0.000 1.051 210 E CB 0.784 30.487 29.700 0.004 0.000 1.051 210 E HN 0.280 nan 8.360 nan 0.000 0.509 211 G N -0.564 108.249 108.800 0.021 0.000 3.481 211 G HA2 0.155 4.115 3.960 0.000 0.000 0.180 211 G HA3 0.155 4.115 3.960 0.000 0.000 0.180 211 G C -0.819 174.106 174.900 0.040 0.000 1.345 211 G CA -0.598 44.519 45.100 0.028 0.000 1.104 211 G HN -0.054 nan 8.290 nan 0.000 0.749 212 E N 0.993 121.220 120.200 0.045 0.000 2.354 212 E HA 0.528 4.878 4.350 0.000 0.000 0.269 212 E C -0.828 175.815 176.600 0.071 0.000 1.036 212 E CA 0.296 56.735 56.400 0.066 0.000 0.876 212 E CB 1.482 31.221 29.700 0.065 0.000 1.009 212 E HN 0.175 nan 8.360 nan 0.000 0.416 213 S N 1.940 117.699 115.700 0.099 0.000 2.575 213 S HA 0.282 4.752 4.470 0.000 0.000 0.278 213 S C 0.266 174.962 174.600 0.160 0.000 1.139 213 S CA -0.844 57.417 58.200 0.101 0.000 0.954 213 S CB 1.673 64.922 63.200 0.081 0.000 1.054 213 S HN 0.332 nan 8.310 nan 0.000 0.483 214 K N 1.047 121.544 120.400 0.162 0.000 2.414 214 K HA 0.346 4.666 4.320 0.000 0.000 0.204 214 K C -0.459 176.268 176.600 0.211 0.000 1.026 214 K CA 0.138 56.576 56.287 0.252 0.000 1.108 214 K CB 1.088 33.682 32.500 0.158 0.000 0.855 214 K HN 0.371 nan 8.250 nan 0.000 0.517 215 V N 0.160 120.156 119.914 0.137 0.000 2.851 215 V HA 0.665 4.785 4.120 0.000 0.000 0.307 215 V C -1.920 174.240 176.094 0.111 0.000 1.129 215 V CA -0.732 61.641 62.300 0.121 0.000 0.932 215 V CB 1.919 33.821 31.823 0.131 0.000 1.024 215 V HN 0.113 nan 8.190 nan 0.000 0.426 216 A N 7.111 130.000 122.820 0.114 0.000 2.303 216 A HA 0.872 5.192 4.320 0.000 0.000 0.320 216 A C -1.015 176.647 177.584 0.130 0.000 1.192 216 A CA -0.631 51.481 52.037 0.125 0.000 0.821 216 A CB 0.981 20.064 19.000 0.139 0.000 1.188 216 A HN 0.916 nan 8.150 nan 0.000 0.492 217 L N 2.778 124.078 121.223 0.128 0.000 2.309 217 L HA 0.651 4.991 4.340 0.000 0.000 0.282 217 L C -0.732 176.137 176.870 -0.001 0.000 1.036 217 L CA -0.850 54.044 54.840 0.090 0.000 0.806 217 L CB 1.599 43.802 42.059 0.240 0.000 1.220 217 L HN 0.404 nan 8.230 nan 0.000 0.429 218 V N 3.099 122.882 119.914 -0.219 0.000 2.656 218 V HA 0.543 4.663 4.120 0.000 0.000 0.307 218 V C -0.806 175.009 176.094 -0.464 0.000 1.051 218 V CA -0.483 61.704 62.300 -0.189 0.000 0.893 218 V CB 2.067 33.815 31.823 -0.127 0.000 0.999 218 V HN 0.413 nan 8.190 nan 0.000 0.426 219 F N 1.330 121.310 119.950 0.050 0.000 2.588 219 F HA 0.848 5.375 4.527 0.000 0.000 0.314 219 F C 0.556 176.372 175.800 0.027 0.000 1.069 219 F CA -0.668 57.364 58.000 0.052 0.000 0.931 219 F CB 2.730 41.754 39.000 0.040 0.000 1.260 219 F HN 0.575 nan 8.300 nan 0.000 0.465 220 G N 2.506 111.454 108.800 0.247 0.000 3.919 220 G HA2 0.300 4.260 3.960 0.000 0.000 0.284 220 G HA3 0.300 4.260 3.960 0.000 0.000 0.284 220 G C -1.107 173.872 174.900 0.132 0.000 2.841 220 G CA -0.547 44.635 45.100 0.136 0.000 0.605 220 G HN 0.262 nan 8.290 nan 0.000 0.337 221 Q N 0.785 120.667 119.800 0.137 0.000 2.247 221 Q HA 0.313 4.653 4.340 0.000 0.000 0.184 221 Q C 2.069 178.107 176.000 0.063 0.000 1.067 221 Q CA -0.673 55.199 55.803 0.115 0.000 1.115 221 Q CB 0.525 29.320 28.738 0.096 0.000 1.147 221 Q HN 0.719 nan 8.270 nan 0.000 0.599 222 M N -0.306 119.324 119.600 0.050 0.000 2.722 222 M HA 0.013 4.493 4.480 0.000 0.000 0.238 222 M C 0.647 176.956 176.300 0.015 0.000 1.098 222 M CA 1.013 56.328 55.300 0.025 0.000 1.062 222 M CB -0.257 32.355 32.600 0.020 0.000 1.573 222 M HN 0.387 nan 8.290 nan 0.000 0.531 223 N N 0.192 118.902 118.700 0.018 0.000 2.356 223 N HA 0.021 4.761 4.740 0.000 0.000 0.178 223 N C -0.306 175.211 175.510 0.011 0.000 1.075 223 N CA 0.144 53.200 53.050 0.010 0.000 0.889 223 N CB -0.085 38.407 38.487 0.007 0.000 0.999 223 N HN 0.417 nan 8.380 nan 0.000 0.464 224 E N 2.145 122.355 120.200 0.017 0.000 2.366 224 E HA 0.299 4.649 4.350 0.000 0.000 0.266 224 E C -2.163 174.442 176.600 0.009 0.000 1.051 224 E CA -1.911 54.499 56.400 0.017 0.000 0.884 224 E CB 0.220 29.937 29.700 0.028 0.000 1.006 224 E HN 0.200 nan 8.360 nan 0.000 0.417 225 P HA -0.032 nan 4.420 nan 0.000 0.269 225 P C -1.695 175.604 177.300 -0.000 0.000 1.217 225 P CA -0.766 62.335 63.100 0.002 0.000 0.783 225 P CB -0.068 31.636 31.700 0.005 0.000 0.898 226 P HA -0.183 nan 4.420 nan 0.000 0.218 226 P C 1.464 178.761 177.300 -0.006 0.000 1.148 226 P CA 1.968 65.056 63.100 -0.020 0.000 0.822 226 P CB -0.538 31.144 31.700 -0.030 0.000 0.784 227 G N 0.297 109.101 108.800 0.007 0.000 2.422 227 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 227 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 227 G C 1.763 176.683 174.900 0.034 0.000 1.146 227 G CA 0.987 46.101 45.100 0.023 0.000 0.769 227 G HN 0.379 nan 8.290 nan 0.000 0.547 228 A N 0.803 123.639 122.820 0.028 0.000 1.854 228 A HA 0.107 4.427 4.320 0.000 0.000 0.214 228 A C 2.415 180.022 177.584 0.037 0.000 1.192 228 A CA 1.374 53.431 52.037 0.032 0.000 0.611 228 A CB -0.362 18.656 19.000 0.030 0.000 0.832 228 A HN 0.302 nan 8.150 nan 0.000 0.442 229 R N -0.391 120.128 120.500 0.031 0.000 2.105 229 R HA -0.104 4.236 4.340 0.000 0.000 0.239 229 R C 2.321 178.665 176.300 0.074 0.000 1.135 229 R CA 1.186 57.308 56.100 0.036 0.000 0.967 229 R CB -0.417 29.889 30.300 0.009 0.000 0.861 229 R HN 0.514 nan 8.270 nan 0.000 0.442 230 A N 0.595 123.459 122.820 0.072 0.000 2.015 230 A HA -0.073 4.247 4.320 0.000 0.000 0.219 230 A C 1.894 179.617 177.584 0.230 0.000 1.163 230 A CA 1.010 53.140 52.037 0.154 0.000 0.646 230 A CB -0.010 19.018 19.000 0.047 0.000 0.806 230 A HN 0.070 nan 8.150 nan 0.000 0.448 231 R N -1.477 119.087 120.500 0.107 0.000 2.225 231 R HA 0.113 4.453 4.340 0.000 0.000 0.194 231 R C 1.927 178.216 176.300 -0.018 0.000 0.957 231 R CA 0.948 57.075 56.100 0.044 0.000 1.042 231 R CB -1.119 29.207 30.300 0.044 0.000 1.004 231 R HN 0.373 nan 8.270 nan 0.000 0.509 232 V N 1.642 121.557 119.914 0.001 0.000 2.469 232 V HA -0.197 3.923 4.120 0.000 0.000 0.251 232 V C 2.135 178.182 176.094 -0.079 0.000 1.064 232 V CA 2.041 64.325 62.300 -0.027 0.000 1.066 232 V CB -0.420 31.405 31.823 0.004 0.000 0.667 232 V HN 0.297 nan 8.190 nan 0.000 0.461 233 A N -0.191 122.570 122.820 -0.099 0.000 1.933 233 A HA -0.133 4.187 4.320 0.000 0.000 0.218 233 A C 2.113 179.568 177.584 -0.215 0.000 1.175 233 A CA 2.020 53.945 52.037 -0.186 0.000 0.628 233 A CB -0.517 18.317 19.000 -0.276 0.000 0.814 233 A HN 0.593 nan 8.150 nan 0.000 0.444 234 L N -0.993 120.102 121.223 -0.214 0.000 2.141 234 L HA -0.129 4.211 4.340 0.000 0.000 0.209 234 L C 2.686 179.453 176.870 -0.172 0.000 1.094 234 L CA 1.610 56.313 54.840 -0.228 0.000 0.763 234 L CB -1.096 40.786 42.059 -0.295 0.000 0.908 234 L HN 0.321 nan 8.230 nan 0.000 0.437 235 T N 0.049 114.522 114.554 -0.135 0.000 2.701 235 T HA -0.105 4.245 4.350 0.000 0.000 0.263 235 T C 1.889 176.538 174.700 -0.085 0.000 1.040 235 T CA 1.434 63.475 62.100 -0.098 0.000 1.147 235 T CB -0.492 68.334 68.868 -0.070 0.000 0.865 235 T HN 0.540 nan 8.240 nan 0.000 0.426 236 G N 1.273 110.015 108.800 -0.096 0.000 2.462 236 G HA2 -0.160 3.801 3.960 0.000 0.000 0.220 236 G HA3 -0.160 3.801 3.960 0.000 0.000 0.220 236 G C 1.514 176.375 174.900 -0.065 0.000 1.121 236 G CA 0.898 45.948 45.100 -0.083 0.000 0.758 236 G HN 0.437 nan 8.290 nan 0.000 0.559 237 L N 0.461 121.625 121.223 -0.097 0.000 2.127 237 L HA 0.157 4.498 4.340 0.000 0.000 0.203 237 L C 2.727 179.566 176.870 -0.053 0.000 1.080 237 L CA 2.314 57.100 54.840 -0.090 0.000 0.768 237 L CB -0.878 41.095 42.059 -0.143 0.000 0.924 237 L HN 0.096 nan 8.230 nan 0.000 0.444 238 T N 0.263 114.778 114.554 -0.065 0.000 2.833 238 T HA -0.117 4.233 4.350 0.000 0.000 0.269 238 T C 2.003 176.692 174.700 -0.019 0.000 1.054 238 T CA 1.924 63.997 62.100 -0.045 0.000 1.135 238 T CB -0.348 68.480 68.868 -0.067 0.000 0.869 238 T HN 0.317 nan 8.240 nan 0.000 0.466 239 I N 1.344 121.904 120.570 -0.017 0.000 2.179 239 I HA -0.200 3.971 4.170 0.000 0.000 0.242 239 I C 2.949 179.148 176.117 0.137 0.000 1.088 239 I CA 1.267 62.572 61.300 0.009 0.000 1.357 239 I CB -0.491 37.543 38.000 0.056 0.000 1.051 239 I HN 0.210 nan 8.210 nan 0.000 0.409 240 A N 0.209 123.133 122.820 0.173 0.000 1.930 240 A HA -0.207 4.113 4.320 0.000 0.000 0.217 240 A C 2.195 179.887 177.584 0.180 0.000 1.175 240 A CA 1.478 53.661 52.037 0.244 0.000 0.627 240 A CB -0.568 18.493 19.000 0.101 0.000 0.815 240 A HN 0.425 nan 8.150 nan 0.000 0.443 241 E N -1.771 118.478 120.200 0.083 0.000 2.160 241 E HA -0.221 4.129 4.350 0.000 0.000 0.195 241 E C 1.753 178.385 176.600 0.053 0.000 0.991 241 E CA 1.385 57.815 56.400 0.048 0.000 0.810 241 E CB -0.243 29.465 29.700 0.015 0.000 0.742 241 E HN 0.807 nan 8.360 nan 0.000 0.466 242 Y N -0.003 120.242 120.300 -0.090 0.000 2.220 242 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 242 Y C 1.778 177.588 175.900 -0.149 0.000 1.129 242 Y CA 1.314 59.307 58.100 -0.177 0.000 1.161 242 Y CB -0.190 38.074 38.460 -0.327 0.000 0.997 242 Y HN -0.057 nan 8.280 nan 0.000 0.522 243 F N 0.234 120.242 119.950 0.096 0.000 2.202 243 F HA -0.169 4.358 4.527 0.000 0.000 0.301 243 F C 2.669 178.482 175.800 0.022 0.000 1.082 243 F CA 1.807 59.853 58.000 0.077 0.000 1.313 243 F CB -0.662 38.437 39.000 0.165 0.000 1.024 243 F HN -0.004 nan 8.300 nan 0.000 0.495 244 R N 0.386 120.983 120.500 0.161 0.000 2.057 244 R HA -0.119 4.221 4.340 0.000 0.000 0.229 244 R C 1.669 177.961 176.300 -0.013 0.000 1.136 244 R CA 1.960 58.102 56.100 0.070 0.000 0.952 244 R CB -0.273 30.052 30.300 0.043 0.000 0.848 244 R HN 0.132 nan 8.270 nan 0.000 0.430 245 D N -0.197 120.154 120.400 -0.082 0.000 2.240 245 D HA -0.058 4.583 4.640 0.000 0.000 0.206 245 D C 1.240 177.422 176.300 -0.197 0.000 0.963 245 D CA 0.797 54.726 54.000 -0.118 0.000 0.863 245 D CB 0.233 40.970 40.800 -0.104 0.000 0.973 245 D HN 0.243 nan 8.370 nan 0.000 0.501 246 E N 0.280 120.249 120.200 -0.384 0.000 2.489 246 E HA 0.101 4.451 4.350 0.000 0.000 0.204 246 E C 0.847 177.264 176.600 -0.305 0.000 1.006 246 E CA 0.196 56.310 56.400 -0.476 0.000 0.936 246 E CB 0.760 29.848 29.700 -1.019 0.000 1.002 246 E HN 0.399 nan 8.360 nan 0.000 0.488 247 E N -0.204 119.895 120.200 -0.168 0.000 2.641 247 E HA 0.164 4.515 4.350 0.000 0.000 0.224 247 E C 0.399 177.041 176.600 0.069 0.000 0.951 247 E CA 0.115 56.529 56.400 0.023 0.000 1.102 247 E CB 1.145 30.966 29.700 0.202 0.000 1.091 247 E HN 0.158 nan 8.360 nan 0.000 0.507 248 G N 2.958 111.772 108.800 0.023 0.000 2.395 248 G HA2 -0.280 3.680 3.960 0.000 0.000 0.300 248 G HA3 -0.280 3.680 3.960 0.000 0.000 0.300 248 G C 0.139 175.068 174.900 0.047 0.000 0.998 248 G CA 0.674 45.788 45.100 0.024 0.000 1.046 248 G HN 0.080 nan 8.290 nan 0.000 0.513 249 Q N -0.477 119.382 119.800 0.099 0.000 2.215 249 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 249 Q C -0.520 175.516 176.000 0.060 0.000 0.972 249 Q CA -0.711 55.141 55.803 0.081 0.000 0.889 249 Q CB 1.207 30.054 28.738 0.182 0.000 1.281 249 Q HN 0.258 nan 8.270 nan 0.000 0.456 250 D N 1.252 121.665 120.400 0.021 0.000 2.453 250 D HA 0.187 4.827 4.640 0.000 0.000 0.223 250 D C -0.525 175.867 176.300 0.153 0.000 1.183 250 D CA -0.007 54.039 54.000 0.077 0.000 0.933 250 D CB 0.430 41.264 40.800 0.058 0.000 1.038 250 D HN 0.076 nan 8.370 nan 0.000 0.513 251 V N 3.072 123.039 119.914 0.088 0.000 2.732 251 V HA 0.247 4.367 4.120 0.000 0.000 0.297 251 V C 0.685 176.731 176.094 -0.079 0.000 1.060 251 V CA -0.602 61.723 62.300 0.042 0.000 1.038 251 V CB 1.184 33.048 31.823 0.069 0.000 1.003 251 V HN 0.300 nan 8.190 nan 0.000 0.481 252 L N 4.842 125.963 121.223 -0.171 0.000 2.317 252 L HA 0.606 4.947 4.340 0.000 0.000 0.281 252 L C -0.758 175.905 176.870 -0.346 0.000 1.024 252 L CA -0.623 53.991 54.840 -0.376 0.000 0.810 252 L CB 1.672 43.461 42.059 -0.450 0.000 1.240 252 L HN 0.462 nan 8.230 nan 0.000 0.427 253 L N 3.701 124.612 121.223 -0.519 0.000 2.406 253 L HA 0.539 4.879 4.340 0.000 0.000 0.270 253 L C -1.352 175.198 176.870 -0.533 0.000 0.982 253 L CA 0.097 54.714 54.840 -0.372 0.000 0.843 253 L CB 1.146 43.072 42.059 -0.223 0.000 1.225 253 L HN 0.202 nan 8.230 nan 0.000 0.412 254 F N 5.944 125.799 119.950 -0.159 0.000 2.415 254 F HA 0.616 5.143 4.527 0.000 0.000 0.348 254 F C 0.169 175.643 175.800 -0.544 0.000 1.119 254 F CA -0.502 57.349 58.000 -0.248 0.000 1.069 254 F CB 1.156 40.110 39.000 -0.076 0.000 1.124 254 F HN 0.218 nan 8.300 nan 0.000 0.472 255 I N 2.594 122.994 120.570 -0.284 0.000 2.569 255 I HA 0.446 4.616 4.170 0.000 0.000 0.296 255 I C -1.280 174.682 176.117 -0.260 0.000 1.028 255 I CA -0.680 60.402 61.300 -0.364 0.000 1.082 255 I CB 2.304 40.152 38.000 -0.252 0.000 1.264 255 I HN 0.471 nan 8.210 nan 0.000 0.429 256 D N 4.695 124.952 120.400 -0.239 0.000 2.484 256 D HA 0.137 4.778 4.640 0.000 0.000 0.206 256 D C -1.712 174.612 176.300 0.040 0.000 1.322 256 D CA -0.385 53.593 54.000 -0.038 0.000 0.913 256 D CB 1.242 42.088 40.800 0.078 0.000 1.559 256 D HN 0.444 nan 8.370 nan 0.000 0.565 257 N N 4.115 122.856 118.700 0.069 0.000 2.372 257 N HA 0.256 4.996 4.740 0.000 0.000 0.291 257 N C 0.776 176.328 175.510 0.069 0.000 1.024 257 N CA -0.477 52.619 53.050 0.077 0.000 0.873 257 N CB 1.706 40.285 38.487 0.155 0.000 1.206 257 N HN 0.579 nan 8.380 nan 0.000 0.486 258 I N 3.704 124.290 120.570 0.026 0.000 2.756 258 I HA -0.145 4.025 4.170 0.000 0.000 0.262 258 I C 1.589 177.786 176.117 0.133 0.000 1.225 258 I CA 0.635 61.951 61.300 0.027 0.000 1.472 258 I CB -0.135 37.829 38.000 -0.059 0.000 1.094 258 I HN 0.561 nan 8.210 nan 0.000 0.454 259 F N 1.777 121.743 119.950 0.027 0.000 2.161 259 F HA -0.220 4.307 4.527 0.000 0.000 0.300 259 F C 2.331 178.180 175.800 0.081 0.000 1.089 259 F CA 1.482 59.522 58.000 0.066 0.000 1.282 259 F CB -0.365 38.705 39.000 0.116 0.000 1.010 259 F HN -0.038 nan 8.300 nan 0.000 0.485 260 R N 0.070 120.467 120.500 -0.171 0.000 2.193 260 R HA -0.195 4.145 4.340 0.000 0.000 0.229 260 R C 2.183 178.358 176.300 -0.208 0.000 1.110 260 R CA 1.354 57.280 56.100 -0.291 0.000 0.988 260 R CB -1.716 28.545 30.300 -0.065 0.000 0.871 260 R HN 0.518 nan 8.270 nan 0.000 0.458 261 F N 1.736 121.561 119.950 -0.208 0.000 2.171 261 F HA -0.161 4.366 4.527 0.000 0.000 0.300 261 F C 1.806 177.510 175.800 -0.160 0.000 1.090 261 F CA 1.564 59.474 58.000 -0.151 0.000 1.293 261 F CB -0.300 38.631 39.000 -0.114 0.000 1.013 261 F HN -0.154 nan 8.300 nan 0.000 0.486 262 T N -0.027 114.198 114.554 -0.548 0.000 2.937 262 T HA -0.142 4.208 4.350 0.000 0.000 0.260 262 T C 1.857 176.323 174.700 -0.391 0.000 1.051 262 T CA 1.168 62.929 62.100 -0.565 0.000 1.141 262 T CB -0.267 68.429 68.868 -0.287 0.000 0.879 262 T HN 0.426 nan 8.240 nan 0.000 0.459 263 Q N 0.882 120.347 119.800 -0.558 0.000 2.061 263 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 263 Q C 2.450 178.298 176.000 -0.254 0.000 0.984 263 Q CA 1.604 57.147 55.803 -0.433 0.000 0.846 263 Q CB -0.287 28.025 28.738 -0.710 0.000 0.902 263 Q HN 0.521 nan 8.270 nan 0.000 0.421 264 A N 0.249 122.910 122.820 -0.265 0.000 1.972 264 A HA -0.098 4.222 4.320 0.000 0.000 0.219 264 A C 2.204 179.691 177.584 -0.162 0.000 1.169 264 A CA 1.529 53.463 52.037 -0.171 0.000 0.635 264 A CB -1.139 17.783 19.000 -0.129 0.000 0.810 264 A HN 0.611 nan 8.150 nan 0.000 0.446 265 G N 0.046 108.702 108.800 -0.240 0.000 2.421 265 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 265 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 265 G C 1.976 176.810 174.900 -0.109 0.000 1.171 265 G CA 1.719 46.695 45.100 -0.206 0.000 0.775 265 G HN 0.900 nan 8.290 nan 0.000 0.543 266 S N 0.459 116.112 115.700 -0.078 0.000 2.442 266 S HA -0.052 4.418 4.470 0.000 0.000 0.236 266 S C 1.931 176.490 174.600 -0.068 0.000 1.007 266 S CA 1.600 59.774 58.200 -0.043 0.000 0.965 266 S CB -0.285 62.883 63.200 -0.052 0.000 0.773 266 S HN 0.572 nan 8.310 nan 0.000 0.504 267 E N 0.617 120.770 120.200 -0.078 0.000 2.153 267 E HA -0.084 4.266 4.350 0.000 0.000 0.194 267 E C 2.110 178.683 176.600 -0.045 0.000 0.988 267 E CA 1.524 57.886 56.400 -0.063 0.000 0.811 267 E CB -0.163 29.499 29.700 -0.063 0.000 0.746 267 E HN 0.740 nan 8.360 nan 0.000 0.466 268 V N -3.080 116.808 119.914 -0.044 0.000 3.431 268 V HA 0.089 4.209 4.120 0.000 0.000 0.253 268 V C 2.107 178.189 176.094 -0.021 0.000 1.184 268 V CA 0.767 63.050 62.300 -0.028 0.000 1.104 268 V CB 0.570 32.379 31.823 -0.023 0.000 0.799 268 V HN 0.052 nan 8.190 nan 0.000 0.462 269 S N 1.501 117.187 115.700 -0.024 0.000 2.372 269 S HA -0.261 4.210 4.470 0.000 0.000 0.227 269 S C 2.174 176.770 174.600 -0.007 0.000 1.044 269 S CA 2.522 60.715 58.200 -0.013 0.000 1.050 269 S CB -0.586 62.609 63.200 -0.007 0.000 0.901 269 S HN 1.054 nan 8.310 nan 0.000 0.447 270 A N 1.235 124.048 122.820 -0.011 0.000 1.858 270 A HA 0.027 4.347 4.320 0.000 0.000 0.216 270 A C 2.183 179.764 177.584 -0.005 0.000 1.190 270 A CA 1.589 53.621 52.037 -0.008 0.000 0.617 270 A CB -0.916 18.076 19.000 -0.014 0.000 0.827 270 A HN 0.580 nan 8.150 nan 0.000 0.443 271 L N -0.813 120.406 121.223 -0.006 0.000 2.353 271 L HA -0.106 4.234 4.340 0.000 0.000 0.220 271 L C 1.695 178.567 176.870 0.003 0.000 1.133 271 L CA 0.553 55.391 54.840 -0.002 0.000 0.798 271 L CB -0.347 41.710 42.059 -0.004 0.000 0.922 271 L HN 0.333 nan 8.230 nan 0.000 0.445 272 L N -0.448 120.777 121.223 0.003 0.000 2.611 272 L HA 0.221 4.561 4.340 0.000 0.000 0.229 272 L C 1.135 178.012 176.870 0.010 0.000 1.137 272 L CA 0.200 55.045 54.840 0.009 0.000 0.901 272 L CB -0.161 41.903 42.059 0.007 0.000 1.098 272 L HN 0.326 nan 8.230 nan 0.000 0.456 273 G N 1.234 110.039 108.800 0.008 0.000 2.289 273 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 273 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 273 G C -0.091 174.815 174.900 0.009 0.000 1.089 273 G CA -0.292 44.813 45.100 0.008 0.000 0.939 273 G HN 0.395 nan 8.290 nan 0.000 0.499 274 R N -0.641 119.864 120.500 0.008 0.000 2.494 274 R HA 0.567 4.907 4.340 0.000 0.000 0.305 274 R C 0.759 177.066 176.300 0.011 0.000 0.959 274 R CA -1.056 55.050 56.100 0.010 0.000 0.864 274 R CB 1.526 31.833 30.300 0.011 0.000 1.159 274 R HN 0.304 nan 8.270 nan 0.000 0.446 275 I N 5.155 125.732 120.570 0.013 0.000 2.662 275 I HA 0.049 4.219 4.170 0.000 0.000 0.285 275 I C -1.547 174.581 176.117 0.019 0.000 1.161 275 I CA -1.419 59.889 61.300 0.013 0.000 1.415 275 I CB -0.006 38.002 38.000 0.014 0.000 1.385 275 I HN 0.288 nan 8.210 nan 0.000 0.552 276 P HA 0.039 nan 4.420 nan 0.000 0.269 276 P C -0.170 177.153 177.300 0.039 0.000 1.209 276 P CA -0.121 62.995 63.100 0.026 0.000 0.776 276 P CB 1.216 32.924 31.700 0.012 0.000 0.876 277 S N 1.742 117.479 115.700 0.062 0.000 2.566 277 S HA 0.554 5.024 4.470 0.000 0.000 0.277 277 S C 0.134 174.788 174.600 0.089 0.000 1.150 277 S CA -0.266 57.977 58.200 0.072 0.000 1.032 277 S CB -0.023 63.227 63.200 0.083 0.000 1.157 277 S HN 0.605 nan 8.310 nan 0.000 0.507 278 A N 0.355 123.236 122.820 0.101 0.000 2.584 278 A HA 0.351 4.671 4.320 0.000 0.000 0.239 278 A C 1.076 178.761 177.584 0.169 0.000 1.043 278 A CA 0.479 52.584 52.037 0.113 0.000 0.756 278 A CB -1.050 18.015 19.000 0.107 0.000 0.963 278 A HN 1.682 nan 8.150 nan 0.000 0.511 279 V N 1.396 121.377 119.914 0.111 0.000 3.191 279 V HA -0.317 3.803 4.120 0.000 0.000 0.181 279 V C 1.786 177.858 176.094 -0.036 0.000 0.444 279 V CA 1.691 64.039 62.300 0.080 0.000 1.114 279 V CB -2.453 29.477 31.823 0.179 0.000 1.275 279 V HN 2.940 nan 8.190 nan 0.000 1.153 280 G N -2.675 106.121 108.800 -0.005 0.000 2.148 280 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 280 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 280 G C -0.196 174.647 174.900 -0.095 0.000 0.981 280 G CA 0.388 45.449 45.100 -0.065 0.000 0.670 280 G HN 0.866 nan 8.290 nan 0.000 0.528 281 Y N 1.369 121.679 120.300 0.017 0.000 2.298 281 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 281 Y C 1.421 177.317 175.900 -0.007 0.000 1.293 281 Y CA -0.222 57.880 58.100 0.004 0.000 1.388 281 Y CB 0.496 38.967 38.460 0.018 0.000 1.309 281 Y HN 0.408 nan 8.280 nan 0.000 0.544 282 Q N 2.131 122.037 119.800 0.176 0.000 2.349 282 Q HA 0.001 4.341 4.340 0.000 0.000 0.287 282 Q C -2.354 173.691 176.000 0.075 0.000 1.044 282 Q CA -1.282 54.569 55.803 0.080 0.000 0.918 282 Q CB 0.347 29.104 28.738 0.031 0.000 1.242 282 Q HN 0.398 nan 8.270 nan 0.000 0.405 283 P HA -0.077 nan 4.420 nan 0.000 0.226 283 P C 0.998 178.316 177.300 0.031 0.000 1.153 283 P CA 1.514 64.639 63.100 0.041 0.000 0.777 283 P CB 0.003 31.721 31.700 0.031 0.000 0.794 284 T N -4.001 110.568 114.554 0.024 0.000 3.144 284 T HA 0.114 4.464 4.350 0.000 0.000 0.249 284 T C 1.516 176.225 174.700 0.015 0.000 1.089 284 T CA -0.236 61.876 62.100 0.020 0.000 0.989 284 T CB -1.074 67.804 68.868 0.016 0.000 0.992 284 T HN -0.006 nan 8.240 nan 0.000 0.540 285 L N 0.919 122.144 121.223 0.005 0.000 2.051 285 L HA -0.103 4.237 4.340 0.000 0.000 0.214 285 L C 2.760 179.637 176.870 0.013 0.000 1.076 285 L CA 2.003 56.827 54.840 -0.027 0.000 0.758 285 L CB -0.701 41.312 42.059 -0.076 0.000 0.890 285 L HN 0.403 nan 8.230 nan 0.000 0.433 286 A N -0.731 122.109 122.820 0.033 0.000 1.872 286 A HA -0.180 4.141 4.320 0.000 0.000 0.214 286 A C 2.293 179.940 177.584 0.105 0.000 1.187 286 A CA 2.045 54.124 52.037 0.071 0.000 0.614 286 A CB -1.090 17.943 19.000 0.056 0.000 0.826 286 A HN 0.613 nan 8.150 nan 0.000 0.442 287 T N -2.390 112.212 114.554 0.079 0.000 3.014 287 T HA -0.047 4.303 4.350 0.000 0.000 0.263 287 T C 1.223 175.980 174.700 0.095 0.000 1.078 287 T CA 1.112 63.261 62.100 0.081 0.000 1.135 287 T CB -0.295 68.608 68.868 0.058 0.000 0.895 287 T HN 0.302 nan 8.240 nan 0.000 0.480 288 D N 1.199 121.661 120.400 0.104 0.000 2.117 288 D HA -0.039 4.601 4.640 0.000 0.000 0.197 288 D C 1.912 178.378 176.300 0.277 0.000 0.987 288 D CA 0.984 55.087 54.000 0.172 0.000 0.829 288 D CB -0.351 40.506 40.800 0.094 0.000 0.961 288 D HN 0.346 nan 8.370 nan 0.000 0.460 289 M N 0.293 120.036 119.600 0.239 0.000 2.175 289 M HA -0.055 4.425 4.480 0.000 0.000 0.264 289 M C 1.999 178.291 176.300 -0.013 0.000 1.063 289 M CA 1.668 57.108 55.300 0.232 0.000 1.119 289 M CB -0.139 32.600 32.600 0.231 0.000 1.377 289 M HN 0.026 nan 8.290 nan 0.000 0.415 290 G N 0.756 109.577 108.800 0.034 0.000 2.480 290 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 290 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 290 G C 1.334 176.185 174.900 -0.082 0.000 1.200 290 G CA 0.887 45.964 45.100 -0.038 0.000 0.782 290 G HN 0.460 nan 8.290 nan 0.000 0.554 291 L N -0.212 121.005 121.223 -0.011 0.000 2.189 291 L HA -0.107 4.233 4.340 0.000 0.000 0.214 291 L C 2.677 179.492 176.870 -0.092 0.000 1.097 291 L CA 0.538 55.366 54.840 -0.019 0.000 0.764 291 L CB -0.381 41.700 42.059 0.036 0.000 0.900 291 L HN 0.248 nan 8.230 nan 0.000 0.436 292 L N -1.025 120.102 121.223 -0.160 0.000 2.084 292 L HA -0.106 4.234 4.340 0.000 0.000 0.202 292 L C 2.540 179.231 176.870 -0.297 0.000 1.074 292 L CA 1.639 56.290 54.840 -0.315 0.000 0.757 292 L CB -0.598 41.077 42.059 -0.641 0.000 0.918 292 L HN 0.142 nan 8.230 nan 0.000 0.444 293 Q N -0.111 119.487 119.800 -0.337 0.000 2.172 293 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 293 Q C 1.962 177.814 176.000 -0.246 0.000 0.964 293 Q CA 1.052 56.638 55.803 -0.363 0.000 0.855 293 Q CB -0.146 28.176 28.738 -0.692 0.000 0.918 293 Q HN 0.593 nan 8.270 nan 0.000 0.444 294 E N 0.395 120.477 120.200 -0.196 0.000 2.418 294 E HA -0.073 4.277 4.350 0.000 0.000 0.197 294 E C 1.721 178.276 176.600 -0.074 0.000 1.026 294 E CA 0.286 56.631 56.400 -0.093 0.000 0.862 294 E CB 0.112 29.788 29.700 -0.040 0.000 0.799 294 E HN 0.297 nan 8.360 nan 0.000 0.518 295 R N 0.133 120.573 120.500 -0.100 0.000 2.161 295 R HA 0.164 4.504 4.340 0.000 0.000 0.213 295 R C 1.036 177.284 176.300 -0.087 0.000 1.055 295 R CA 0.254 56.303 56.100 -0.084 0.000 0.996 295 R CB 0.238 30.480 30.300 -0.097 0.000 0.901 295 R HN 0.049 nan 8.270 nan 0.000 0.456 296 I N 1.876 122.378 120.570 -0.114 0.000 2.293 296 I HA 0.056 4.226 4.170 0.000 0.000 0.299 296 I C -0.104 175.961 176.117 -0.087 0.000 1.153 296 I CA 0.359 61.592 61.300 -0.111 0.000 1.302 296 I CB 0.436 38.348 38.000 -0.145 0.000 1.460 296 I HN -0.031 nan 8.210 nan 0.000 0.552 297 T N 2.985 117.499 114.554 -0.067 0.000 2.893 297 T HA 0.182 4.532 4.350 0.000 0.000 0.337 297 T C -0.443 174.230 174.700 -0.044 0.000 1.587 297 T CA -0.417 61.651 62.100 -0.053 0.000 1.066 297 T CB 1.572 70.414 68.868 -0.044 0.000 1.414 297 T HN 0.334 nan 8.240 nan 0.000 0.488 298 T N 3.636 118.165 114.554 -0.041 0.000 2.870 298 T HA 0.512 4.862 4.350 0.000 0.000 0.300 298 T C 0.743 175.419 174.700 -0.040 0.000 0.989 298 T CA 0.039 62.118 62.100 -0.035 0.000 1.139 298 T CB 0.528 69.378 68.868 -0.031 0.000 0.920 298 T HN 0.827 nan 8.240 nan 0.000 0.537 299 T N 0.570 115.103 114.554 -0.035 0.000 2.844 299 T HA 0.450 4.800 4.350 0.000 0.000 0.274 299 T C 1.042 175.720 174.700 -0.037 0.000 0.991 299 T CA -0.969 61.107 62.100 -0.041 0.000 0.983 299 T CB 1.162 70.008 68.868 -0.035 0.000 1.310 299 T HN 0.405 nan 8.240 nan 0.000 0.596 300 K N -0.117 120.260 120.400 -0.038 0.000 2.432 300 K HA 0.113 4.433 4.320 0.000 0.000 0.196 300 K C 2.006 178.590 176.600 -0.026 0.000 1.038 300 K CA 0.458 56.725 56.287 -0.033 0.000 0.986 300 K CB 0.044 32.523 32.500 -0.035 0.000 0.782 300 K HN 0.470 nan 8.250 nan 0.000 0.485 301 K N 0.166 120.550 120.400 -0.026 0.000 2.098 301 K HA 0.026 4.346 4.320 0.000 0.000 0.203 301 K C 0.883 177.473 176.600 -0.017 0.000 1.051 301 K CA 0.690 56.963 56.287 -0.025 0.000 0.957 301 K CB 0.514 32.995 32.500 -0.032 0.000 0.738 301 K HN 0.147 nan 8.250 nan 0.000 0.447 302 G N -0.080 108.713 108.800 -0.012 0.000 2.601 302 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 302 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 302 G C -1.547 173.354 174.900 0.001 0.000 1.456 302 G CA -0.675 44.426 45.100 0.002 0.000 0.804 302 G HN 0.035 nan 8.290 nan 0.000 0.499 303 S N -1.011 114.694 115.700 0.008 0.000 2.549 303 S HA 0.780 5.251 4.470 0.000 0.000 0.297 303 S C -0.655 173.947 174.600 0.004 0.000 1.115 303 S CA -0.659 57.542 58.200 0.002 0.000 1.059 303 S CB 1.874 65.075 63.200 0.003 0.000 1.046 303 S HN 1.033 nan 8.310 nan 0.000 0.506 304 V N 3.081 122.983 119.914 -0.021 0.000 2.443 304 V HA 0.448 4.568 4.120 0.000 0.000 0.293 304 V C -0.140 175.903 176.094 -0.086 0.000 1.021 304 V CA -0.581 61.690 62.300 -0.048 0.000 0.848 304 V CB 1.608 33.399 31.823 -0.052 0.000 0.998 304 V HN 1.044 nan 8.190 nan 0.000 0.424 305 T N 3.901 118.377 114.554 -0.130 0.000 2.767 305 T HA 0.552 4.902 4.350 0.000 0.000 0.288 305 T C 0.042 174.568 174.700 -0.290 0.000 0.963 305 T CA -0.377 61.613 62.100 -0.184 0.000 1.019 305 T CB 1.152 69.905 68.868 -0.191 0.000 0.923 305 T HN 0.851 nan 8.240 nan 0.000 0.468 306 S N 1.848 117.386 115.700 -0.269 0.000 2.557 306 S HA 0.696 5.166 4.470 0.000 0.000 0.291 306 S C -0.846 173.582 174.600 -0.288 0.000 1.116 306 S CA -0.798 57.211 58.200 -0.319 0.000 0.992 306 S CB 1.388 64.448 63.200 -0.233 0.000 1.028 306 S HN 0.389 nan 8.310 nan 0.000 0.484 307 V N 3.362 123.092 119.914 -0.307 0.000 2.409 307 V HA 0.469 4.590 4.120 0.000 0.000 0.291 307 V C -0.425 175.617 176.094 -0.087 0.000 1.020 307 V CA -0.411 61.798 62.300 -0.153 0.000 0.848 307 V CB 1.317 33.147 31.823 0.011 0.000 0.990 307 V HN 0.962 nan 8.190 nan 0.000 0.430 308 Q N 2.743 122.482 119.800 -0.103 0.000 2.312 308 Q HA 0.755 5.095 4.340 0.000 0.000 0.263 308 Q C -0.304 175.631 176.000 -0.109 0.000 0.995 308 Q CA -0.537 55.197 55.803 -0.114 0.000 0.853 308 Q CB 2.388 31.034 28.738 -0.154 0.000 1.300 308 Q HN 0.888 nan 8.270 nan 0.000 0.448 309 A N 2.411 125.185 122.820 -0.075 0.000 2.289 309 A HA 0.538 4.858 4.320 0.000 0.000 0.298 309 A C -0.630 176.869 177.584 -0.142 0.000 1.208 309 A CA -0.445 51.550 52.037 -0.071 0.000 0.845 309 A CB 0.563 19.584 19.000 0.036 0.000 1.125 309 A HN 0.502 nan 8.150 nan 0.000 0.517 310 V N 4.115 123.841 119.914 -0.313 0.000 2.326 310 V HA 0.157 4.277 4.120 0.000 0.000 0.281 310 V C -0.462 175.485 176.094 -0.244 0.000 1.015 310 V CA -0.500 61.557 62.300 -0.406 0.000 0.823 310 V CB 0.654 31.793 31.823 -1.140 0.000 1.009 310 V HN 0.829 nan 8.190 nan 0.000 0.436 311 Y N 5.169 125.371 120.300 -0.163 0.000 2.511 311 Y HA 0.365 4.915 4.550 0.000 0.000 0.332 311 Y C 0.050 175.695 175.900 -0.425 0.000 1.177 311 Y CA 0.261 58.214 58.100 -0.245 0.000 1.422 311 Y CB 1.053 39.393 38.460 -0.200 0.000 1.271 311 Y HN 0.392 nan 8.280 nan 0.000 0.550 312 V N 9.095 128.481 119.914 -0.880 0.000 2.313 312 V HA 0.290 4.410 4.120 0.000 0.000 0.278 312 V C -2.292 173.296 176.094 -0.842 0.000 1.017 312 V CA -2.088 59.847 62.300 -0.607 0.000 0.823 312 V CB 0.978 32.640 31.823 -0.269 0.000 1.010 312 V HN 0.699 nan 8.190 nan 0.000 0.443 313 P HA 0.265 nan 4.420 nan 0.000 0.271 313 P C 0.471 177.733 177.300 -0.063 0.000 1.226 313 P CA 0.382 63.436 63.100 -0.076 0.000 0.765 313 P CB 0.970 32.736 31.700 0.110 0.000 0.835 314 A N 3.910 126.716 122.820 -0.024 0.000 2.832 314 A HA -0.232 4.088 4.320 0.000 0.000 0.280 314 A C 0.757 178.310 177.584 -0.052 0.000 1.464 314 A CA 0.960 52.990 52.037 -0.011 0.000 0.804 314 A CB -2.661 16.355 19.000 0.026 0.000 1.020 314 A HN 0.610 nan 8.150 nan 0.000 0.563 315 D N -1.266 119.062 120.400 -0.120 0.000 2.811 315 D HA -0.181 4.459 4.640 0.000 0.000 0.231 315 D C -0.204 176.061 176.300 -0.059 0.000 1.157 315 D CA 1.943 55.880 54.000 -0.105 0.000 0.716 315 D CB -0.881 39.878 40.800 -0.069 0.000 1.077 315 D HN 0.871 nan 8.370 nan 0.000 0.428 316 D N 0.394 120.765 120.400 -0.048 0.000 2.499 316 D HA 0.202 4.842 4.640 0.000 0.000 0.225 316 D C 1.532 177.849 176.300 0.029 0.000 1.124 316 D CA -0.475 53.525 54.000 -0.001 0.000 0.938 316 D CB 0.006 40.821 40.800 0.025 0.000 1.014 316 D HN 0.149 nan 8.370 nan 0.000 0.517 317 L N 2.036 123.285 121.223 0.044 0.000 2.551 317 L HA -0.144 4.196 4.340 0.000 0.000 0.230 317 L C 1.995 178.949 176.870 0.139 0.000 1.163 317 L CA 1.412 56.325 54.840 0.122 0.000 0.826 317 L CB -0.294 41.824 42.059 0.099 0.000 0.943 317 L HN 0.425 nan 8.230 nan 0.000 0.452 318 T N -5.539 109.064 114.554 0.082 0.000 3.069 318 T HA 0.012 4.362 4.350 0.000 0.000 0.252 318 T C 0.654 175.409 174.700 0.091 0.000 1.053 318 T CA -0.534 61.611 62.100 0.074 0.000 0.964 318 T CB -0.125 68.765 68.868 0.036 0.000 1.005 318 T HN 0.118 nan 8.240 nan 0.000 0.532 319 D N 2.614 123.078 120.400 0.107 0.000 2.455 319 D HA 0.080 4.720 4.640 0.000 0.000 0.241 319 D C -1.459 174.905 176.300 0.106 0.000 1.138 319 D CA -1.639 52.446 54.000 0.142 0.000 0.877 319 D CB 1.744 42.646 40.800 0.169 0.000 1.187 319 D HN -0.020 nan 8.370 nan 0.000 0.451 320 P HA -0.207 nan 4.420 nan 0.000 0.218 320 P C 0.898 178.105 177.300 -0.154 0.000 1.154 320 P CA 2.113 65.165 63.100 -0.080 0.000 0.872 320 P CB 0.102 31.689 31.700 -0.188 0.000 0.790 321 A N 0.122 122.801 122.820 -0.235 0.000 1.835 321 A HA -0.132 4.188 4.320 0.000 0.000 0.215 321 A C -0.002 177.633 177.584 0.085 0.000 1.199 321 A CA 2.417 54.415 52.037 -0.065 0.000 0.615 321 A CB -2.273 16.867 19.000 0.234 0.000 0.838 321 A HN 0.232 nan 8.150 nan 0.000 0.444 322 P HA -0.030 nan 4.420 nan 0.000 0.221 322 P C 1.492 178.899 177.300 0.178 0.000 1.150 322 P CA 1.723 64.901 63.100 0.129 0.000 0.800 322 P CB -0.108 31.688 31.700 0.159 0.000 0.787 323 A N 0.230 123.188 122.820 0.231 0.000 1.898 323 A HA -0.110 4.210 4.320 0.000 0.000 0.216 323 A C 2.272 180.010 177.584 0.257 0.000 1.181 323 A CA 2.205 54.442 52.037 0.333 0.000 0.620 323 A CB -1.891 17.220 19.000 0.184 0.000 0.819 323 A HN 0.177 nan 8.150 nan 0.000 0.442 324 T N -0.280 114.352 114.554 0.130 0.000 2.962 324 T HA -0.071 4.279 4.350 0.000 0.000 0.270 324 T C 1.815 176.578 174.700 0.105 0.000 1.088 324 T CA 1.701 63.854 62.100 0.089 0.000 1.127 324 T CB -0.359 68.542 68.868 0.054 0.000 0.883 324 T HN 0.527 nan 8.240 nan 0.000 0.493 325 T N 1.582 116.214 114.554 0.129 0.000 2.951 325 T HA 0.043 4.393 4.350 0.000 0.000 0.268 325 T C 1.445 176.232 174.700 0.145 0.000 1.073 325 T CA 0.597 62.785 62.100 0.146 0.000 1.134 325 T CB -0.416 68.475 68.868 0.038 0.000 0.884 325 T HN 0.297 nan 8.240 nan 0.000 0.479 326 F N 1.869 121.922 119.950 0.171 0.000 2.161 326 F HA -0.039 4.489 4.527 0.000 0.000 0.300 326 F C 2.510 178.309 175.800 -0.002 0.000 1.089 326 F CA 0.826 58.873 58.000 0.077 0.000 1.282 326 F CB -0.563 38.399 39.000 -0.063 0.000 1.010 326 F HN 0.149 nan 8.300 nan 0.000 0.485 327 A N -1.741 121.123 122.820 0.074 0.000 2.206 327 A HA -0.090 4.230 4.320 0.000 0.000 0.211 327 A C 1.577 179.097 177.584 -0.106 0.000 1.158 327 A CA 0.805 52.806 52.037 -0.059 0.000 0.761 327 A CB -0.837 18.076 19.000 -0.146 0.000 0.801 327 A HN 0.397 nan 8.150 nan 0.000 0.473 328 H N -0.722 118.401 119.070 0.090 0.000 2.548 328 H HA 0.282 4.838 4.556 0.000 0.000 0.265 328 H C -0.097 175.254 175.328 0.038 0.000 0.969 328 H CA 0.318 56.395 56.048 0.049 0.000 1.155 328 H CB 0.028 29.806 29.762 0.026 0.000 1.394 328 H HN 0.346 nan 8.280 nan 0.000 0.570 329 L N 0.637 121.954 121.223 0.156 0.000 2.329 329 L HA 0.217 4.557 4.340 0.000 0.000 0.279 329 L C 0.939 177.861 176.870 0.087 0.000 1.014 329 L CA -0.549 54.358 54.840 0.112 0.000 0.814 329 L CB 2.034 44.182 42.059 0.149 0.000 1.257 329 L HN -0.119 nan 8.230 nan 0.000 0.424 330 D N 1.803 122.233 120.400 0.050 0.000 2.289 330 D HA 0.127 4.767 4.640 0.000 0.000 0.207 330 D C 0.345 176.685 176.300 0.067 0.000 0.966 330 D CA 0.687 54.715 54.000 0.048 0.000 0.868 330 D CB 0.816 41.632 40.800 0.027 0.000 0.943 330 D HN 0.564 nan 8.370 nan 0.000 0.514 331 A N 0.399 123.259 122.820 0.068 0.000 2.513 331 A HA 0.497 4.817 4.320 0.000 0.000 0.296 331 A C -0.716 176.943 177.584 0.126 0.000 1.052 331 A CA -0.705 51.404 52.037 0.120 0.000 0.714 331 A CB 1.415 20.536 19.000 0.202 0.000 1.279 331 A HN -0.038 nan 8.150 nan 0.000 0.397 332 T N -0.070 114.586 114.554 0.170 0.000 2.847 332 T HA 0.641 4.991 4.350 0.000 0.000 0.291 332 T C -0.163 174.647 174.700 0.182 0.000 0.998 332 T CA -0.192 62.027 62.100 0.199 0.000 0.967 332 T CB 0.855 69.833 68.868 0.184 0.000 0.954 332 T HN 1.256 nan 8.240 nan 0.000 0.441 333 T N 0.497 115.173 114.554 0.203 0.000 2.744 333 T HA 0.588 4.939 4.350 0.000 0.000 0.291 333 T C -0.064 174.678 174.700 0.071 0.000 0.957 333 T CA -0.724 61.438 62.100 0.103 0.000 1.002 333 T CB 0.706 69.604 68.868 0.050 0.000 0.919 333 T HN 0.529 nan 8.240 nan 0.000 0.468 334 V N 5.480 125.415 119.914 0.034 0.000 2.370 334 V HA 0.380 4.500 4.120 0.000 0.000 0.279 334 V C 0.215 176.303 176.094 -0.010 0.000 1.029 334 V CA -0.912 61.416 62.300 0.046 0.000 0.870 334 V CB 0.931 32.753 31.823 -0.002 0.000 0.984 334 V HN 0.842 nan 8.190 nan 0.000 0.451 335 L N 3.659 124.877 121.223 -0.008 0.000 2.312 335 L HA 0.558 4.898 4.340 0.000 0.000 0.281 335 L C 0.415 177.261 176.870 -0.039 0.000 1.070 335 L CA 0.086 54.900 54.840 -0.043 0.000 0.805 335 L CB 1.613 43.645 42.059 -0.045 0.000 1.174 335 L HN 0.639 nan 8.230 nan 0.000 0.434 336 S N 1.927 117.589 115.700 -0.062 0.000 2.498 336 S HA 0.292 4.762 4.470 0.000 0.000 0.317 336 S C 0.840 175.392 174.600 -0.081 0.000 1.090 336 S CA -0.715 57.445 58.200 -0.066 0.000 1.089 336 S CB 1.318 64.476 63.200 -0.070 0.000 0.997 336 S HN 0.723 nan 8.310 nan 0.000 0.470 337 R N 3.552 124.012 120.500 -0.065 0.000 2.091 337 R HA -0.093 4.247 4.340 0.000 0.000 0.238 337 R C 2.056 178.316 176.300 -0.067 0.000 1.136 337 R CA 2.120 58.184 56.100 -0.059 0.000 0.959 337 R CB -0.935 29.339 30.300 -0.043 0.000 0.856 337 R HN 0.807 nan 8.270 nan 0.000 0.437 338 G N 1.015 109.777 108.800 -0.065 0.000 2.440 338 G HA2 -0.249 3.712 3.960 0.000 0.000 0.218 338 G HA3 -0.249 3.712 3.960 0.000 0.000 0.218 338 G C 1.449 176.303 174.900 -0.077 0.000 1.154 338 G CA 1.037 46.099 45.100 -0.063 0.000 0.767 338 G HN 0.318 nan 8.290 nan 0.000 0.552 339 I N 1.429 121.940 120.570 -0.099 0.000 2.439 339 I HA -0.131 4.039 4.170 0.000 0.000 0.251 339 I C 3.070 179.061 176.117 -0.210 0.000 1.139 339 I CA 1.292 62.519 61.300 -0.122 0.000 1.438 339 I CB -0.114 37.817 38.000 -0.115 0.000 1.085 339 I HN 0.363 nan 8.210 nan 0.000 0.427 340 S N 0.494 116.042 115.700 -0.253 0.000 2.406 340 S HA -0.143 4.327 4.470 0.000 0.000 0.228 340 S C 1.744 176.220 174.600 -0.206 0.000 1.020 340 S CA 0.904 58.847 58.200 -0.427 0.000 0.965 340 S CB -0.298 62.737 63.200 -0.275 0.000 0.798 340 S HN 0.460 nan 8.310 nan 0.000 0.488 341 E N 0.632 120.779 120.200 -0.089 0.000 2.347 341 E HA 0.098 4.448 4.350 0.000 0.000 0.196 341 E C 1.503 178.101 176.600 -0.002 0.000 1.008 341 E CA 0.661 57.051 56.400 -0.017 0.000 0.852 341 E CB -0.160 29.533 29.700 -0.012 0.000 0.783 341 E HN 0.568 nan 8.360 nan 0.000 0.505 342 L N -0.639 120.569 121.223 -0.026 0.000 2.591 342 L HA 0.156 4.496 4.340 0.000 0.000 0.228 342 L C 1.361 178.257 176.870 0.043 0.000 1.133 342 L CA 0.393 55.237 54.840 0.007 0.000 0.880 342 L CB 0.134 42.196 42.059 0.005 0.000 1.033 342 L HN 0.261 nan 8.230 nan 0.000 0.450 343 G N 0.550 109.373 108.800 0.039 0.000 2.157 343 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 343 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 343 G C 0.229 175.271 174.900 0.236 0.000 0.979 343 G CA -0.454 44.765 45.100 0.199 0.000 0.650 343 G HN 0.151 nan 8.290 nan 0.000 0.529 344 I N 1.399 121.961 120.570 -0.013 0.000 2.308 344 I HA 0.398 4.568 4.170 0.000 0.000 0.293 344 I C -0.078 175.873 176.117 -0.278 0.000 1.078 344 I CA -0.693 60.597 61.300 -0.018 0.000 1.292 344 I CB -0.536 37.471 38.000 0.012 0.000 1.423 344 I HN 0.068 nan 8.210 nan 0.000 0.493 345 Y N 7.675 127.938 120.300 -0.061 0.000 2.393 345 Y HA 0.435 4.985 4.550 0.000 0.000 0.341 345 Y C -1.959 173.787 175.900 -0.257 0.000 0.988 345 Y CA -2.455 55.560 58.100 -0.141 0.000 1.078 345 Y CB 1.719 40.084 38.460 -0.158 0.000 1.203 345 Y HN 0.411 nan 8.280 nan 0.000 0.453 346 P HA 0.091 nan 4.420 nan 0.000 0.274 346 P C -0.377 176.913 177.300 -0.017 0.000 1.231 346 P CA -0.250 62.875 63.100 0.041 0.000 0.790 346 P CB 1.067 32.914 31.700 0.245 0.000 0.951 347 A N 2.842 125.614 122.820 -0.080 0.000 2.305 347 A HA 0.130 4.450 4.320 0.000 0.000 0.236 347 A C 0.594 178.128 177.584 -0.083 0.000 1.392 347 A CA -0.145 51.788 52.037 -0.173 0.000 1.205 347 A CB -1.369 17.495 19.000 -0.226 0.000 0.881 347 A HN 0.376 nan 8.150 nan 0.000 0.558 348 V N 1.455 121.347 119.914 -0.036 0.000 2.485 348 V HA -0.016 4.104 4.120 0.000 0.000 0.287 348 V C 0.441 176.514 176.094 -0.036 0.000 1.022 348 V CA -0.185 62.097 62.300 -0.030 0.000 1.067 348 V CB 0.615 32.451 31.823 0.021 0.000 0.967 348 V HN 0.558 nan 8.190 nan 0.000 0.479 349 D N 8.842 129.217 120.400 -0.043 0.000 2.342 349 D HA 0.135 4.775 4.640 0.000 0.000 0.260 349 D C -1.019 175.258 176.300 -0.039 0.000 1.278 349 D CA -1.977 51.996 54.000 -0.046 0.000 0.910 349 D CB 1.565 42.333 40.800 -0.054 0.000 1.079 349 D HN 0.270 nan 8.370 nan 0.000 0.496 350 P HA -0.118 nan 4.420 nan 0.000 0.219 350 P C 1.230 178.502 177.300 -0.045 0.000 1.146 350 P CA 0.802 63.881 63.100 -0.035 0.000 0.808 350 P CB 0.443 32.130 31.700 -0.021 0.000 0.779 351 L N -1.308 119.884 121.223 -0.050 0.000 2.728 351 L HA 0.205 4.545 4.340 0.000 0.000 0.238 351 L C 1.344 178.169 176.870 -0.075 0.000 1.143 351 L CA 0.371 55.175 54.840 -0.060 0.000 0.937 351 L CB -0.022 42.003 42.059 -0.057 0.000 1.225 351 L HN -0.135 nan 8.230 nan 0.000 0.507 352 D N -1.236 119.117 120.400 -0.077 0.000 2.520 352 D HA 0.081 4.721 4.640 0.000 0.000 0.223 352 D C 0.258 176.503 176.300 -0.091 0.000 1.186 352 D CA 0.199 54.137 54.000 -0.104 0.000 0.821 352 D CB 0.741 41.471 40.800 -0.118 0.000 1.072 352 D HN -0.102 nan 8.370 nan 0.000 0.518 353 S N 0.945 116.614 115.700 -0.052 0.000 2.499 353 S HA 0.455 4.925 4.470 0.000 0.000 0.279 353 S C -0.035 174.559 174.600 -0.010 0.000 1.219 353 S CA -0.458 57.734 58.200 -0.013 0.000 1.062 353 S CB 1.546 64.752 63.200 0.011 0.000 0.978 353 S HN -0.006 nan 8.310 nan 0.000 0.489 354 K N 1.175 121.585 120.400 0.016 0.000 2.444 354 K HA 0.734 5.054 4.320 0.000 0.000 0.252 354 K C -0.726 175.912 176.600 0.063 0.000 0.993 354 K CA -0.770 55.525 56.287 0.014 0.000 0.847 354 K CB 2.052 34.541 32.500 -0.018 0.000 1.340 354 K HN 0.547 nan 8.250 nan 0.000 0.446 355 S N -0.127 115.605 115.700 0.054 0.000 2.542 355 S HA 0.272 4.742 4.470 0.000 0.000 0.276 355 S C 0.118 174.753 174.600 0.058 0.000 1.148 355 S CA -0.674 57.574 58.200 0.079 0.000 0.886 355 S CB 1.285 64.553 63.200 0.113 0.000 1.109 355 S HN 0.626 nan 8.310 nan 0.000 0.458 356 R N 2.470 123.005 120.500 0.059 0.000 2.152 356 R HA 0.087 4.427 4.340 0.000 0.000 0.232 356 R C 1.422 177.751 176.300 0.048 0.000 1.117 356 R CA 1.250 57.378 56.100 0.046 0.000 0.981 356 R CB -0.350 29.974 30.300 0.041 0.000 0.870 356 R HN 0.588 nan 8.270 nan 0.000 0.451 357 L N 0.720 121.980 121.223 0.061 0.000 2.554 357 L HA 0.040 4.380 4.340 0.000 0.000 0.226 357 L C 0.666 177.568 176.870 0.053 0.000 1.137 357 L CA -0.111 54.765 54.840 0.060 0.000 0.863 357 L CB -0.104 42.002 42.059 0.078 0.000 0.985 357 L HN 0.130 nan 8.230 nan 0.000 0.451 358 L N 1.674 122.926 121.223 0.049 0.000 2.382 358 L HA 0.193 4.533 4.340 0.000 0.000 0.259 358 L C -0.559 176.404 176.870 0.155 0.000 1.291 358 L CA 0.557 55.421 54.840 0.040 0.000 1.176 358 L CB -0.705 41.345 42.059 -0.015 0.000 1.373 358 L HN -0.004 nan 8.230 nan 0.000 0.426 359 D N 1.539 122.012 120.400 0.122 0.000 2.934 359 D HA 0.407 5.047 4.640 0.000 0.000 0.230 359 D C 0.759 177.014 176.300 -0.075 0.000 1.204 359 D CA 0.118 54.136 54.000 0.031 0.000 0.873 359 D CB 2.141 42.937 40.800 -0.006 0.000 1.645 359 D HN 0.252 nan 8.370 nan 0.000 0.502 360 A N 3.241 125.839 122.820 -0.369 0.000 1.917 360 A HA -0.076 4.244 4.320 0.000 0.000 0.219 360 A C 1.968 179.473 177.584 -0.131 0.000 1.182 360 A CA 2.304 54.151 52.037 -0.317 0.000 0.633 360 A CB -0.816 17.888 19.000 -0.494 0.000 0.819 360 A HN 0.709 nan 8.150 nan 0.000 0.448 361 A N -1.200 121.549 122.820 -0.118 0.000 2.216 361 A HA 0.227 4.547 4.320 0.000 0.000 0.214 361 A C 1.849 179.418 177.584 -0.024 0.000 1.160 361 A CA 1.587 53.588 52.037 -0.060 0.000 0.725 361 A CB -0.363 18.604 19.000 -0.056 0.000 0.784 361 A HN 0.414 nan 8.150 nan 0.000 0.472 362 V N -1.184 118.723 119.914 -0.012 0.000 2.743 362 V HA -0.032 4.088 4.120 0.000 0.000 0.237 362 V C 1.949 178.072 176.094 0.048 0.000 1.113 362 V CA 1.301 63.613 62.300 0.020 0.000 1.141 362 V CB 0.213 32.054 31.823 0.030 0.000 0.873 362 V HN 0.470 nan 8.190 nan 0.000 0.486 363 V N -1.265 118.683 119.914 0.057 0.000 3.483 363 V HA 0.752 4.872 4.120 0.000 0.000 0.301 363 V C 0.801 176.977 176.094 0.138 0.000 1.389 363 V CA -0.011 62.371 62.300 0.137 0.000 1.101 363 V CB -0.780 31.128 31.823 0.142 0.000 0.971 363 V HN 0.816 nan 8.190 nan 0.000 0.434 364 G N 0.579 109.420 108.800 0.068 0.000 2.846 364 G HA2 -0.203 3.758 3.960 0.000 0.000 0.660 364 G HA3 -0.203 3.758 3.960 0.000 0.000 0.660 364 G C 0.137 175.082 174.900 0.075 0.000 1.464 364 G CA 0.335 45.471 45.100 0.061 0.000 0.891 364 G HN 0.253 nan 8.290 nan 0.000 0.552 365 Q N -0.204 119.632 119.800 0.060 0.000 2.083 365 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 365 Q C 2.482 178.571 176.000 0.149 0.000 0.969 365 Q CA 1.900 57.752 55.803 0.083 0.000 0.838 365 Q CB -0.246 28.518 28.738 0.044 0.000 0.900 365 Q HN 0.836 nan 8.270 nan 0.000 0.436 366 E N 0.219 120.497 120.200 0.129 0.000 2.023 366 E HA -0.251 4.100 4.350 0.000 0.000 0.196 366 E C 2.022 178.732 176.600 0.184 0.000 1.003 366 E CA 1.259 57.741 56.400 0.137 0.000 0.809 366 E CB -0.233 29.535 29.700 0.114 0.000 0.755 366 E HN 0.509 nan 8.360 nan 0.000 0.449 367 H N -1.240 117.879 119.070 0.082 0.000 2.319 367 H HA -0.221 4.335 4.556 0.000 0.000 0.299 367 H C 2.248 177.616 175.328 0.067 0.000 1.092 367 H CA 1.706 57.790 56.048 0.061 0.000 1.302 367 H CB -0.242 29.550 29.762 0.050 0.000 1.373 367 H HN 0.305 nan 8.280 nan 0.000 0.497 368 Y N 1.780 122.001 120.300 -0.133 0.000 2.081 368 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 368 Y C 1.999 177.856 175.900 -0.071 0.000 1.163 368 Y CA 2.232 60.222 58.100 -0.183 0.000 1.135 368 Y CB -0.401 37.987 38.460 -0.120 0.000 0.970 368 Y HN 0.302 nan 8.280 nan 0.000 0.498 369 D N -0.746 119.726 120.400 0.120 0.000 2.178 369 D HA -0.158 4.482 4.640 0.000 0.000 0.202 369 D C 2.362 178.657 176.300 -0.008 0.000 0.974 369 D CA 1.313 55.349 54.000 0.059 0.000 0.841 369 D CB -0.332 40.545 40.800 0.129 0.000 0.953 369 D HN 0.297 nan 8.370 nan 0.000 0.478 370 V N 1.108 121.042 119.914 0.034 0.000 2.261 370 V HA -0.264 3.856 4.120 0.000 0.000 0.246 370 V C 2.477 178.562 176.094 -0.015 0.000 1.047 370 V CA 1.890 64.223 62.300 0.055 0.000 1.015 370 V CB -0.865 31.031 31.823 0.122 0.000 0.642 370 V HN 0.213 nan 8.190 nan 0.000 0.446 371 A N -0.447 122.320 122.820 -0.087 0.000 1.873 371 A HA -0.265 4.055 4.320 0.000 0.000 0.218 371 A C 2.494 179.961 177.584 -0.196 0.000 1.193 371 A CA 2.551 54.488 52.037 -0.167 0.000 0.629 371 A CB -0.954 17.892 19.000 -0.258 0.000 0.826 371 A HN 0.503 nan 8.150 nan 0.000 0.447 372 S N -0.312 115.210 115.700 -0.297 0.000 2.359 372 S HA -0.201 4.269 4.470 0.000 0.000 0.223 372 S C 1.986 176.521 174.600 -0.108 0.000 1.039 372 S CA 1.868 59.916 58.200 -0.252 0.000 1.042 372 S CB -0.293 62.724 63.200 -0.305 0.000 0.915 372 S HN 0.640 nan 8.310 nan 0.000 0.439 373 K N 0.407 120.771 120.400 -0.059 0.000 2.148 373 K HA 0.019 4.339 4.320 0.000 0.000 0.204 373 K C 2.047 178.652 176.600 0.010 0.000 1.050 373 K CA 0.812 57.095 56.287 -0.008 0.000 0.942 373 K CB -0.309 32.204 32.500 0.022 0.000 0.724 373 K HN 0.144 nan 8.250 nan 0.000 0.446 374 V N 1.963 121.883 119.914 0.011 0.000 2.295 374 V HA -0.288 3.832 4.120 0.000 0.000 0.246 374 V C 2.242 178.345 176.094 0.015 0.000 1.049 374 V CA 1.768 64.093 62.300 0.041 0.000 1.024 374 V CB -0.384 31.461 31.823 0.037 0.000 0.648 374 V HN 0.365 nan 8.190 nan 0.000 0.447 375 Q N -0.680 119.102 119.800 -0.029 0.000 2.084 375 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 375 Q C 2.291 178.283 176.000 -0.014 0.000 0.978 375 Q CA 1.698 57.482 55.803 -0.032 0.000 0.844 375 Q CB -0.220 28.477 28.738 -0.068 0.000 0.898 375 Q HN 0.672 nan 8.270 nan 0.000 0.426 376 E N -0.115 120.075 120.200 -0.016 0.000 2.097 376 E HA -0.199 4.151 4.350 0.000 0.000 0.196 376 E C 1.960 178.571 176.600 0.017 0.000 1.000 376 E CA 1.707 58.106 56.400 -0.002 0.000 0.804 376 E CB 0.005 29.704 29.700 -0.002 0.000 0.740 376 E HN 0.378 nan 8.360 nan 0.000 0.454 377 T N 1.217 115.788 114.554 0.028 0.000 2.770 377 T HA -0.071 4.279 4.350 0.000 0.000 0.263 377 T C 1.971 176.715 174.700 0.074 0.000 1.039 377 T CA 0.683 62.809 62.100 0.044 0.000 1.142 377 T CB -0.154 68.740 68.868 0.043 0.000 0.868 377 T HN 0.082 nan 8.240 nan 0.000 0.435 378 L N 0.982 122.249 121.223 0.074 0.000 2.275 378 L HA -0.048 4.292 4.340 0.000 0.000 0.215 378 L C 2.714 179.624 176.870 0.068 0.000 1.119 378 L CA 0.824 55.724 54.840 0.100 0.000 0.790 378 L CB -0.372 41.726 42.059 0.066 0.000 0.919 378 L HN 0.207 nan 8.230 nan 0.000 0.443 379 Q N -0.350 119.472 119.800 0.037 0.000 2.212 379 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 379 Q C 1.997 178.015 176.000 0.031 0.000 0.950 379 Q CA 1.720 57.531 55.803 0.013 0.000 0.863 379 Q CB -0.083 28.652 28.738 -0.005 0.000 0.944 379 Q HN 0.348 nan 8.270 nan 0.000 0.465 380 T N 0.037 114.625 114.554 0.057 0.000 2.777 380 T HA -0.131 4.219 4.350 0.000 0.000 0.266 380 T C 1.218 175.994 174.700 0.127 0.000 1.040 380 T CA 1.220 63.360 62.100 0.068 0.000 1.141 380 T CB -0.549 68.353 68.868 0.056 0.000 0.868 380 T HN 0.340 nan 8.240 nan 0.000 0.444 381 Y N 2.354 122.647 120.300 -0.010 0.000 2.224 381 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 381 Y C 2.311 178.204 175.900 -0.012 0.000 1.146 381 Y CA 0.877 58.970 58.100 -0.010 0.000 1.182 381 Y CB -0.431 38.023 38.460 -0.010 0.000 0.983 381 Y HN 0.088 nan 8.280 nan 0.000 0.524 382 K N -0.664 119.705 120.400 -0.051 0.000 2.025 382 K HA -0.113 4.207 4.320 0.000 0.000 0.207 382 K C 2.170 178.727 176.600 -0.072 0.000 1.049 382 K CA 1.460 57.661 56.287 -0.143 0.000 0.933 382 K CB -0.231 32.205 32.500 -0.107 0.000 0.714 382 K HN 0.175 nan 8.250 nan 0.000 0.438 383 S N 0.770 116.458 115.700 -0.020 0.000 2.493 383 S HA -0.053 4.417 4.470 0.000 0.000 0.243 383 S C 1.303 175.904 174.600 0.002 0.000 0.991 383 S CA 0.844 59.038 58.200 -0.010 0.000 0.957 383 S CB -0.039 63.163 63.200 0.003 0.000 0.756 383 S HN 0.292 nan 8.310 nan 0.000 0.521 384 L N 0.223 121.458 121.223 0.020 0.000 2.858 384 L HA 0.216 4.556 4.340 0.000 0.000 0.251 384 L C 1.788 178.675 176.870 0.028 0.000 1.149 384 L CA -0.145 54.719 54.840 0.040 0.000 0.955 384 L CB -0.050 42.060 42.059 0.084 0.000 1.289 384 L HN 0.000 nan 8.230 nan 0.000 0.542 385 Q N 0.905 120.682 119.800 -0.038 0.000 2.197 385 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 385 Q C 1.198 177.181 176.000 -0.028 0.000 0.993 385 Q CA 1.916 57.670 55.803 -0.081 0.000 0.883 385 Q CB -0.102 28.552 28.738 -0.141 0.000 0.916 385 Q HN 0.532 nan 8.270 nan 0.000 0.418 386 D N -0.496 119.893 120.400 -0.018 0.000 2.162 386 D HA 0.022 4.662 4.640 0.000 0.000 0.205 386 D C 2.078 178.381 176.300 0.005 0.000 0.964 386 D CA 0.294 54.288 54.000 -0.010 0.000 0.847 386 D CB -0.147 40.645 40.800 -0.014 0.000 0.988 386 D HN 0.218 nan 8.370 nan 0.000 0.480 387 I N 1.200 121.778 120.570 0.013 0.000 2.226 387 I HA -0.220 3.950 4.170 0.000 0.000 0.245 387 I C 2.151 178.284 176.117 0.028 0.000 1.100 387 I CA 0.604 61.916 61.300 0.019 0.000 1.374 387 I CB 0.016 38.029 38.000 0.021 0.000 1.057 387 I HN -0.025 nan 8.210 nan 0.000 0.413 388 I N 0.979 121.576 120.570 0.044 0.000 2.163 388 I HA -0.278 3.893 4.170 0.000 0.000 0.243 388 I C 2.852 178.995 176.117 0.044 0.000 1.085 388 I CA 1.755 63.092 61.300 0.061 0.000 1.347 388 I CB -1.574 36.498 38.000 0.119 0.000 1.044 388 I HN 0.185 nan 8.210 nan 0.000 0.408 389 A N 0.823 123.661 122.820 0.031 0.000 1.972 389 A HA -0.138 4.182 4.320 0.000 0.000 0.219 389 A C 2.239 179.832 177.584 0.015 0.000 1.169 389 A CA 1.316 53.365 52.037 0.019 0.000 0.635 389 A CB -0.350 18.653 19.000 0.005 0.000 0.810 389 A HN 0.303 nan 8.150 nan 0.000 0.446 390 I N -1.191 119.386 120.570 0.013 0.000 2.512 390 I HA 0.018 4.188 4.170 0.000 0.000 0.247 390 I C 2.197 178.321 176.117 0.011 0.000 1.094 390 I CA 1.013 62.319 61.300 0.010 0.000 1.427 390 I CB -1.047 36.957 38.000 0.006 0.000 1.149 390 I HN 0.245 nan 8.210 nan 0.000 0.438 391 L N -0.391 120.840 121.223 0.014 0.000 2.470 391 L HA 0.356 4.696 4.340 0.000 0.000 0.219 391 L C 1.059 177.937 176.870 0.014 0.000 1.071 391 L CA 0.465 55.312 54.840 0.012 0.000 0.850 391 L CB 0.012 42.078 42.059 0.011 0.000 1.040 391 L HN 0.436 nan 8.230 nan 0.000 0.475 392 G N -0.676 108.136 108.800 0.020 0.000 2.566 392 G HA2 -0.211 3.750 3.960 0.000 0.000 0.599 392 G HA3 -0.211 3.750 3.960 0.000 0.000 0.599 392 G C 0.147 175.059 174.900 0.021 0.000 1.292 392 G CA -0.283 44.830 45.100 0.021 0.000 0.922 392 G HN -0.184 nan 8.290 nan 0.000 0.514 393 M N 0.030 119.640 119.600 0.017 0.000 2.254 393 M HA 0.017 4.497 4.480 0.000 0.000 0.265 393 M C 1.889 178.192 176.300 0.005 0.000 1.066 393 M CA 1.827 57.133 55.300 0.009 0.000 1.123 393 M CB -1.098 31.502 32.600 -0.001 0.000 1.388 393 M HN 0.573 nan 8.290 nan 0.000 0.425 394 D N 0.573 120.976 120.400 0.006 0.000 2.264 394 D HA -0.114 4.526 4.640 0.000 0.000 0.208 394 D C 1.620 177.922 176.300 0.004 0.000 0.966 394 D CA 0.808 54.810 54.000 0.003 0.000 0.864 394 D CB -0.072 40.730 40.800 0.003 0.000 0.933 394 D HN 0.325 nan 8.370 nan 0.000 0.499 395 E N 0.019 120.224 120.200 0.007 0.000 2.489 395 E HA 0.082 4.433 4.350 0.000 0.000 0.193 395 E C 0.906 177.511 176.600 0.008 0.000 1.057 395 E CA -0.039 56.365 56.400 0.008 0.000 0.866 395 E CB 0.379 30.085 29.700 0.009 0.000 0.916 395 E HN 0.363 nan 8.360 nan 0.000 0.500 396 L N 0.956 122.183 121.223 0.008 0.000 2.468 396 L HA 0.157 4.497 4.340 0.000 0.000 0.254 396 L C 1.123 177.995 176.870 0.004 0.000 1.171 396 L CA -0.564 54.280 54.840 0.008 0.000 0.809 396 L CB 0.541 42.605 42.059 0.008 0.000 1.155 396 L HN -0.074 nan 8.230 nan 0.000 0.473 397 S N -0.595 115.107 115.700 0.004 0.000 2.624 397 S HA 0.115 4.585 4.470 0.000 0.000 0.263 397 S C 0.896 175.495 174.600 -0.001 0.000 1.287 397 S CA -0.601 57.600 58.200 0.002 0.000 0.990 397 S CB 1.135 64.337 63.200 0.003 0.000 0.950 397 S HN 0.623 nan 8.310 nan 0.000 0.561 398 E N 1.024 121.223 120.200 -0.002 0.000 2.035 398 E HA -0.251 4.099 4.350 0.000 0.000 0.204 398 E C 2.170 178.767 176.600 -0.005 0.000 1.025 398 E CA 2.129 58.527 56.400 -0.004 0.000 0.835 398 E CB -0.581 29.118 29.700 -0.002 0.000 0.764 398 E HN 0.773 nan 8.360 nan 0.000 0.457 399 Q N 0.103 119.901 119.800 -0.003 0.000 2.084 399 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 399 Q C 1.924 177.920 176.000 -0.006 0.000 0.978 399 Q CA 1.307 57.108 55.803 -0.003 0.000 0.844 399 Q CB -0.045 28.694 28.738 0.001 0.000 0.898 399 Q HN 0.265 nan 8.270 nan 0.000 0.426 400 D N 0.544 120.943 120.400 -0.003 0.000 2.117 400 D HA -0.129 4.512 4.640 0.000 0.000 0.198 400 D C 1.649 177.939 176.300 -0.017 0.000 0.982 400 D CA 1.017 55.016 54.000 -0.002 0.000 0.828 400 D CB -0.087 40.718 40.800 0.008 0.000 0.967 400 D HN 0.123 nan 8.370 nan 0.000 0.464 401 K N 0.237 120.625 120.400 -0.019 0.000 2.097 401 K HA -0.136 4.184 4.320 0.000 0.000 0.206 401 K C 2.103 178.675 176.600 -0.048 0.000 1.049 401 K CA 0.471 56.738 56.287 -0.034 0.000 0.933 401 K CB -0.115 32.371 32.500 -0.023 0.000 0.717 401 K HN -0.021 nan 8.250 nan 0.000 0.442 402 L N 0.898 122.101 121.223 -0.033 0.000 2.046 402 L HA -0.154 4.186 4.340 0.000 0.000 0.208 402 L C 1.906 178.750 176.870 -0.044 0.000 1.077 402 L CA 1.951 56.771 54.840 -0.033 0.000 0.747 402 L CB -0.697 41.351 42.059 -0.018 0.000 0.896 402 L HN 0.147 nan 8.230 nan 0.000 0.432 403 T N -1.402 113.128 114.554 -0.039 0.000 2.737 403 T HA -0.129 4.221 4.350 0.000 0.000 0.265 403 T C 1.976 176.622 174.700 -0.089 0.000 1.038 403 T CA 1.512 63.588 62.100 -0.040 0.000 1.144 403 T CB -0.452 68.409 68.868 -0.012 0.000 0.866 403 T HN 0.176 nan 8.240 nan 0.000 0.434 404 V N 1.586 121.424 119.914 -0.127 0.000 2.287 404 V HA -0.197 3.923 4.120 0.000 0.000 0.248 404 V C 2.527 178.407 176.094 -0.357 0.000 1.053 404 V CA 1.779 63.902 62.300 -0.296 0.000 1.027 404 V CB -0.616 31.050 31.823 -0.262 0.000 0.646 404 V HN 0.520 nan 8.190 nan 0.000 0.447 405 E N -0.451 119.621 120.200 -0.214 0.000 2.077 405 E HA -0.226 4.124 4.350 0.000 0.000 0.193 405 E C 2.464 178.957 176.600 -0.178 0.000 0.989 405 E CA 1.114 57.408 56.400 -0.177 0.000 0.800 405 E CB -0.168 29.471 29.700 -0.101 0.000 0.746 405 E HN 0.395 nan 8.360 nan 0.000 0.452 406 R N -0.026 120.388 120.500 -0.144 0.000 2.148 406 R HA -0.043 4.297 4.340 0.000 0.000 0.223 406 R C 2.070 178.277 176.300 -0.155 0.000 1.088 406 R CA 0.925 56.943 56.100 -0.137 0.000 0.985 406 R CB 0.001 30.259 30.300 -0.070 0.000 0.880 406 R HN 0.117 nan 8.270 nan 0.000 0.451 407 A N 0.541 123.269 122.820 -0.154 0.000 1.898 407 A HA -0.087 4.233 4.320 0.000 0.000 0.214 407 A C 1.995 179.514 177.584 -0.109 0.000 1.183 407 A CA 0.846 52.824 52.037 -0.098 0.000 0.622 407 A CB -0.230 18.728 19.000 -0.071 0.000 0.824 407 A HN 0.229 nan 8.150 nan 0.000 0.444 408 R N -0.142 120.211 120.500 -0.245 0.000 2.152 408 R HA -0.086 4.254 4.340 0.000 0.000 0.232 408 R C 2.006 178.226 176.300 -0.133 0.000 1.117 408 R CA 1.544 57.552 56.100 -0.152 0.000 0.981 408 R CB -0.156 30.019 30.300 -0.209 0.000 0.870 408 R HN 0.513 nan 8.270 nan 0.000 0.451 409 K N 0.227 120.455 120.400 -0.287 0.000 2.044 409 K HA -0.012 4.308 4.320 0.000 0.000 0.204 409 K C 1.982 178.287 176.600 -0.492 0.000 1.049 409 K CA 1.019 56.924 56.287 -0.638 0.000 0.945 409 K CB -0.012 31.829 32.500 -1.098 0.000 0.724 409 K HN 0.081 nan 8.250 nan 0.000 0.440 410 I N 1.502 121.929 120.570 -0.238 0.000 2.226 410 I HA -0.313 3.858 4.170 0.000 0.000 0.245 410 I C 2.774 178.996 176.117 0.176 0.000 1.100 410 I CA 1.279 62.610 61.300 0.052 0.000 1.374 410 I CB -0.221 37.872 38.000 0.154 0.000 1.057 410 I HN 0.278 nan 8.210 nan 0.000 0.413 411 Q N 0.896 120.760 119.800 0.107 0.000 2.170 411 Q HA -0.216 4.125 4.340 0.000 0.000 0.203 411 Q C 2.269 178.360 176.000 0.152 0.000 0.976 411 Q CA 1.584 57.470 55.803 0.137 0.000 0.858 411 Q CB 0.110 28.940 28.738 0.154 0.000 0.907 411 Q HN 0.459 nan 8.270 nan 0.000 0.433 412 R N -1.162 119.430 120.500 0.153 0.000 2.173 412 R HA -0.005 4.335 4.340 0.000 0.000 0.208 412 R C 1.709 178.183 176.300 0.290 0.000 1.035 412 R CA 0.305 56.543 56.100 0.230 0.000 1.004 412 R CB 0.053 30.509 30.300 0.260 0.000 0.917 412 R HN 0.159 nan 8.270 nan 0.000 0.462 413 F N 0.869 120.868 119.950 0.082 0.000 2.802 413 F HA 0.095 4.622 4.527 0.000 0.000 0.300 413 F C 1.169 177.121 175.800 0.254 0.000 1.168 413 F CA 0.632 58.691 58.000 0.098 0.000 1.433 413 F CB 0.096 39.006 39.000 -0.150 0.000 1.115 413 F HN -0.068 nan 8.300 nan 0.000 0.582 414 L N -0.683 120.706 121.223 0.277 0.000 2.477 414 L HA 0.072 4.412 4.340 0.000 0.000 0.220 414 L C 1.285 178.192 176.870 0.061 0.000 1.106 414 L CA 0.152 55.086 54.840 0.158 0.000 0.851 414 L CB -0.499 41.636 42.059 0.127 0.000 0.994 414 L HN -0.005 nan 8.230 nan 0.000 0.462 415 S N -0.001 115.723 115.700 0.041 0.000 2.585 415 S HA 0.291 4.761 4.470 0.000 0.000 0.273 415 S C -0.297 174.261 174.600 -0.069 0.000 1.339 415 S CA -0.448 57.713 58.200 -0.066 0.000 1.028 415 S CB 1.694 64.772 63.200 -0.203 0.000 0.906 415 S HN 0.272 nan 8.310 nan 0.000 0.528 416 Q N 0.842 120.581 119.800 -0.102 0.000 2.313 416 Q HA 0.340 4.681 4.340 0.000 0.000 0.260 416 Q C -3.162 172.834 176.000 -0.007 0.000 0.972 416 Q CA -1.969 53.826 55.803 -0.014 0.000 0.886 416 Q CB 2.067 30.861 28.738 0.092 0.000 1.373 416 Q HN 0.418 nan 8.270 nan 0.000 0.416 417 P HA 0.101 nan 4.420 nan 0.000 0.265 417 P C -1.061 176.406 177.300 0.278 0.000 1.222 417 P CA 0.185 63.341 63.100 0.092 0.000 0.767 417 P CB 0.023 31.761 31.700 0.064 0.000 0.801 418 F N 1.985 121.927 119.950 -0.013 0.000 2.375 418 F HA 0.377 4.904 4.527 0.000 0.000 0.333 418 F C 1.694 177.485 175.800 -0.015 0.000 1.104 418 F CA -1.273 56.711 58.000 -0.027 0.000 1.149 418 F CB 0.481 39.463 39.000 -0.030 0.000 1.190 418 F HN 0.331 nan 8.300 nan 0.000 0.533 419 A N 2.669 125.531 122.820 0.070 0.000 1.902 419 A HA -0.071 4.250 4.320 0.000 0.000 0.217 419 A C 2.046 179.657 177.584 0.045 0.000 1.181 419 A CA 1.878 53.928 52.037 0.021 0.000 0.623 419 A CB -0.842 18.129 19.000 -0.048 0.000 0.818 419 A HN 0.541 nan 8.150 nan 0.000 0.443 420 V N -0.468 119.481 119.914 0.060 0.000 2.548 420 V HA -0.101 4.020 4.120 0.000 0.000 0.249 420 V C 2.745 178.934 176.094 0.158 0.000 1.055 420 V CA 1.539 63.889 62.300 0.084 0.000 1.065 420 V CB -0.911 30.955 31.823 0.071 0.000 0.681 420 V HN 0.566 nan 8.190 nan 0.000 0.462 421 A N -0.636 122.320 122.820 0.227 0.000 2.235 421 A HA -0.087 4.234 4.320 0.000 0.000 0.208 421 A C 2.017 179.727 177.584 0.209 0.000 1.172 421 A CA 0.913 53.115 52.037 0.276 0.000 0.786 421 A CB -0.523 18.594 19.000 0.196 0.000 0.804 421 A HN 0.594 nan 8.150 nan 0.000 0.479 422 E N -0.034 120.232 120.200 0.111 0.000 2.136 422 E HA -0.229 4.122 4.350 0.000 0.000 0.202 422 E C 1.566 178.149 176.600 -0.029 0.000 1.019 422 E CA 1.993 58.418 56.400 0.042 0.000 0.819 422 E CB -0.217 29.492 29.700 0.015 0.000 0.739 422 E HN 0.490 nan 8.360 nan 0.000 0.458 423 V N -0.370 119.459 119.914 -0.142 0.000 3.078 423 V HA -0.151 3.969 4.120 0.000 0.000 0.265 423 V C 1.368 177.160 176.094 -0.504 0.000 1.122 423 V CA 1.275 63.352 62.300 -0.371 0.000 1.141 423 V CB -0.563 30.919 31.823 -0.568 0.000 0.735 423 V HN 0.223 nan 8.190 nan 0.000 0.498 424 F N 0.625 120.560 119.950 -0.024 0.000 2.680 424 F HA 0.084 4.612 4.527 0.000 0.000 0.290 424 F C 2.494 178.275 175.800 -0.033 0.000 1.114 424 F CA 0.933 58.907 58.000 -0.043 0.000 1.333 424 F CB -0.549 38.391 39.000 -0.100 0.000 1.091 424 F HN 0.176 nan 8.300 nan 0.000 0.606 425 T N -3.386 111.250 114.554 0.137 0.000 2.976 425 T HA 0.308 4.658 4.350 0.000 0.000 0.257 425 T C 2.042 176.791 174.700 0.081 0.000 1.051 425 T CA 0.869 63.028 62.100 0.099 0.000 1.141 425 T CB -0.373 68.538 68.868 0.072 0.000 0.881 425 T HN 0.386 nan 8.240 nan 0.000 0.461 426 G N 1.454 110.281 108.800 0.046 0.000 2.184 426 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 426 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 426 G C 0.028 174.950 174.900 0.037 0.000 0.975 426 G CA 0.302 45.420 45.100 0.030 0.000 0.642 426 G HN 0.665 nan 8.290 nan 0.000 0.536 427 I N 1.978 122.576 120.570 0.046 0.000 2.441 427 I HA 0.349 4.519 4.170 0.000 0.000 0.295 427 I C -1.968 174.172 176.117 0.039 0.000 0.994 427 I CA -2.703 58.623 61.300 0.045 0.000 1.144 427 I CB 2.032 40.064 38.000 0.054 0.000 1.314 427 I HN -0.196 nan 8.210 nan 0.000 0.445 428 P HA -0.029 nan 4.420 nan 0.000 0.260 428 P C 0.036 177.358 177.300 0.037 0.000 1.172 428 P CA -0.006 63.109 63.100 0.026 0.000 0.760 428 P CB 0.146 31.857 31.700 0.019 0.000 0.773 429 G N 4.309 113.134 108.800 0.041 0.000 2.354 429 G HA2 0.162 4.122 3.960 0.000 0.000 0.266 429 G HA3 0.162 4.122 3.960 0.000 0.000 0.266 429 G C 0.123 175.044 174.900 0.035 0.000 1.242 429 G CA -0.516 44.619 45.100 0.059 0.000 0.923 429 G HN 0.306 nan 8.290 nan 0.000 0.476 430 K N 1.812 122.242 120.400 0.049 0.000 2.109 430 K HA 0.538 4.858 4.320 0.000 0.000 0.243 430 K C -0.749 175.860 176.600 0.015 0.000 1.006 430 K CA -0.901 55.404 56.287 0.030 0.000 0.917 430 K CB 2.364 34.888 32.500 0.040 0.000 1.081 430 K HN 0.382 nan 8.250 nan 0.000 0.468 431 L N 0.719 121.939 121.223 -0.006 0.000 2.504 431 L HA 0.253 4.593 4.340 0.000 0.000 0.265 431 L C -1.504 175.354 176.870 -0.020 0.000 0.975 431 L CA -0.751 54.070 54.840 -0.032 0.000 0.864 431 L CB 1.693 43.715 42.059 -0.061 0.000 1.212 431 L HN 0.266 nan 8.230 nan 0.000 0.416 432 V N 4.788 124.692 119.914 -0.016 0.000 2.407 432 V HA 0.461 4.581 4.120 0.000 0.000 0.278 432 V C 0.420 176.496 176.094 -0.030 0.000 1.037 432 V CA -0.626 61.667 62.300 -0.012 0.000 0.900 432 V CB 1.314 33.134 31.823 -0.004 0.000 0.983 432 V HN 0.699 nan 8.190 nan 0.000 0.459 433 R N 3.081 123.567 120.500 -0.024 0.000 2.491 433 R HA 0.194 4.534 4.340 0.000 0.000 0.283 433 R C 1.360 177.630 176.300 -0.050 0.000 1.072 433 R CA -0.402 55.678 56.100 -0.033 0.000 1.048 433 R CB 0.736 31.024 30.300 -0.021 0.000 0.983 433 R HN 0.740 nan 8.270 nan 0.000 0.450 434 L N 3.808 124.987 121.223 -0.073 0.000 2.051 434 L HA -0.306 4.034 4.340 0.000 0.000 0.214 434 L C 1.878 178.666 176.870 -0.136 0.000 1.076 434 L CA 1.839 56.603 54.840 -0.126 0.000 0.758 434 L CB -0.079 41.898 42.059 -0.136 0.000 0.890 434 L HN 0.571 nan 8.230 nan 0.000 0.433 435 K N -0.575 119.774 120.400 -0.085 0.000 2.057 435 K HA -0.234 4.086 4.320 0.000 0.000 0.207 435 K C 1.697 178.282 176.600 -0.026 0.000 1.049 435 K CA 2.044 58.296 56.287 -0.059 0.000 0.931 435 K CB -0.546 31.938 32.500 -0.026 0.000 0.714 435 K HN 0.439 nan 8.250 nan 0.000 0.440 436 D N 0.330 120.724 120.400 -0.010 0.000 2.224 436 D HA -0.066 4.574 4.640 0.000 0.000 0.205 436 D C 1.498 177.827 176.300 0.049 0.000 0.965 436 D CA 1.048 55.063 54.000 0.026 0.000 0.852 436 D CB 0.245 41.061 40.800 0.025 0.000 0.947 436 D HN 0.161 nan 8.370 nan 0.000 0.494 437 T N -0.879 113.677 114.554 0.003 0.000 2.770 437 T HA -0.106 4.245 4.350 0.000 0.000 0.263 437 T C 2.137 176.879 174.700 0.070 0.000 1.039 437 T CA 0.792 62.900 62.100 0.013 0.000 1.142 437 T CB -0.362 68.437 68.868 -0.114 0.000 0.868 437 T HN -0.033 nan 8.240 nan 0.000 0.435 438 V N 2.097 121.994 119.914 -0.027 0.000 2.255 438 V HA -0.188 3.932 4.120 0.000 0.000 0.247 438 V C 2.966 179.137 176.094 0.129 0.000 1.051 438 V CA 1.834 64.142 62.300 0.013 0.000 1.018 438 V CB -1.306 30.478 31.823 -0.066 0.000 0.641 438 V HN 0.550 nan 8.190 nan 0.000 0.445 439 A N -0.689 122.198 122.820 0.111 0.000 2.015 439 A HA -0.156 4.164 4.320 0.000 0.000 0.219 439 A C 2.451 180.144 177.584 0.183 0.000 1.163 439 A CA 1.923 54.039 52.037 0.132 0.000 0.646 439 A CB -0.534 18.524 19.000 0.097 0.000 0.806 439 A HN 0.502 nan 8.150 nan 0.000 0.448 440 S N -0.675 115.161 115.700 0.227 0.000 2.343 440 S HA -0.088 4.382 4.470 0.000 0.000 0.219 440 S C 1.592 176.374 174.600 0.305 0.000 1.033 440 S CA 1.555 59.919 58.200 0.275 0.000 1.014 440 S CB -0.519 62.911 63.200 0.384 0.000 0.915 440 S HN 0.557 nan 8.310 nan 0.000 0.435 441 F N 1.846 121.926 119.950 0.217 0.000 2.186 441 F HA 0.039 4.566 4.527 0.000 0.000 0.299 441 F C 2.286 178.181 175.800 0.159 0.000 1.090 441 F CA 0.909 59.032 58.000 0.206 0.000 1.307 441 F CB -0.401 38.659 39.000 0.099 0.000 1.019 441 F HN 0.099 nan 8.300 nan 0.000 0.489 442 K N 0.517 121.103 120.400 0.310 0.000 2.059 442 K HA -0.253 4.067 4.320 0.000 0.000 0.212 442 K C 2.226 178.941 176.600 0.192 0.000 1.050 442 K CA 1.582 57.995 56.287 0.210 0.000 0.927 442 K CB -0.348 32.253 32.500 0.169 0.000 0.714 442 K HN 0.234 nan 8.250 nan 0.000 0.447 443 A N 0.339 123.290 122.820 0.218 0.000 1.930 443 A HA -0.066 4.254 4.320 0.000 0.000 0.217 443 A C 2.162 179.916 177.584 0.284 0.000 1.175 443 A CA 1.377 53.565 52.037 0.251 0.000 0.627 443 A CB -0.374 18.842 19.000 0.360 0.000 0.815 443 A HN 0.186 nan 8.150 nan 0.000 0.443 444 V N 0.198 120.272 119.914 0.265 0.000 2.594 444 V HA -0.221 3.899 4.120 0.000 0.000 0.253 444 V C 2.437 178.617 176.094 0.142 0.000 1.069 444 V CA 1.635 64.065 62.300 0.216 0.000 1.082 444 V CB -0.755 31.106 31.823 0.064 0.000 0.680 444 V HN 0.549 nan 8.190 nan 0.000 0.469 445 L N -0.260 121.050 121.223 0.146 0.000 2.072 445 L HA -0.128 4.212 4.340 0.000 0.000 0.205 445 L C 2.440 179.359 176.870 0.082 0.000 1.079 445 L CA 1.487 56.392 54.840 0.109 0.000 0.752 445 L CB -0.536 41.594 42.059 0.119 0.000 0.906 445 L HN 0.346 nan 8.230 nan 0.000 0.436 446 E N 0.046 120.300 120.200 0.089 0.000 2.418 446 E HA -0.032 4.318 4.350 0.000 0.000 0.197 446 E C 1.159 177.782 176.600 0.038 0.000 1.026 446 E CA 0.565 57.000 56.400 0.059 0.000 0.862 446 E CB 0.006 29.741 29.700 0.058 0.000 0.799 446 E HN 0.558 nan 8.360 nan 0.000 0.518 447 G N 1.517 110.347 108.800 0.051 0.000 2.140 447 G HA2 -0.284 3.676 3.960 0.000 0.000 0.211 447 G HA3 -0.284 3.676 3.960 0.000 0.000 0.211 447 G C 0.592 175.485 174.900 -0.012 0.000 1.013 447 G CA 0.208 45.325 45.100 0.029 0.000 0.705 447 G HN 0.194 nan 8.290 nan 0.000 0.508 448 K N -0.998 119.382 120.400 -0.034 0.000 2.418 448 K HA 0.191 4.511 4.320 0.000 0.000 0.195 448 K C 0.543 176.807 176.600 -0.561 0.000 1.035 448 K CA 0.768 56.879 56.287 -0.293 0.000 1.003 448 K CB 0.198 32.478 32.500 -0.367 0.000 0.793 448 K HN 0.580 nan 8.250 nan 0.000 0.494 449 Y N -0.251 120.073 120.300 0.039 0.000 2.721 449 Y HA 0.131 4.681 4.550 0.000 0.000 0.251 449 Y C 0.400 176.368 175.900 0.114 0.000 1.136 449 Y CA -0.647 57.491 58.100 0.064 0.000 1.142 449 Y CB 0.519 39.028 38.460 0.082 0.000 1.212 449 Y HN -0.054 nan 8.280 nan 0.000 0.565 450 D N 0.474 120.953 120.400 0.131 0.000 2.264 450 D HA -0.134 4.506 4.640 0.000 0.000 0.208 450 D C 1.353 177.702 176.300 0.082 0.000 0.966 450 D CA 1.083 55.138 54.000 0.090 0.000 0.864 450 D CB -0.081 40.738 40.800 0.032 0.000 0.933 450 D HN 0.487 nan 8.370 nan 0.000 0.499 451 N N 0.616 119.353 118.700 0.062 0.000 2.383 451 N HA -0.042 4.698 4.740 0.000 0.000 0.192 451 N C 0.189 175.733 175.510 0.058 0.000 1.141 451 N CA 0.033 53.107 53.050 0.040 0.000 0.851 451 N CB 0.294 38.784 38.487 0.005 0.000 0.976 451 N HN 0.196 nan 8.380 nan 0.000 0.465 452 I N 1.496 122.134 120.570 0.113 0.000 2.354 452 I HA 0.307 4.477 4.170 0.000 0.000 0.292 452 I C -2.255 173.957 176.117 0.157 0.000 0.989 452 I CA -2.390 58.958 61.300 0.080 0.000 1.188 452 I CB 1.772 39.759 38.000 -0.022 0.000 1.342 452 I HN -0.258 nan 8.210 nan 0.000 0.457 453 P HA 0.086 nan 4.420 nan 0.000 0.269 453 P C 0.261 177.696 177.300 0.226 0.000 1.209 453 P CA -0.136 63.041 63.100 0.128 0.000 0.776 453 P CB 0.660 32.405 31.700 0.075 0.000 0.876 454 E N 0.679 121.028 120.200 0.249 0.000 2.065 454 E HA -0.305 4.045 4.350 0.000 0.000 0.201 454 E C 1.726 178.536 176.600 0.349 0.000 1.016 454 E CA 1.246 57.844 56.400 0.329 0.000 0.818 454 E CB -0.466 29.333 29.700 0.165 0.000 0.749 454 E HN 0.591 nan 8.360 nan 0.000 0.453 455 H N -0.283 118.873 119.070 0.144 0.000 2.518 455 H HA -0.097 4.459 4.556 0.000 0.000 0.294 455 H C 1.838 177.234 175.328 0.113 0.000 1.083 455 H CA 1.175 57.290 56.048 0.112 0.000 1.264 455 H CB 0.152 29.935 29.762 0.035 0.000 1.370 455 H HN 0.209 nan 8.280 nan 0.000 0.560 456 A N -0.137 122.740 122.820 0.094 0.000 2.016 456 A HA -0.070 4.250 4.320 0.000 0.000 0.217 456 A C 1.989 179.437 177.584 -0.227 0.000 1.162 456 A CA 0.525 52.493 52.037 -0.114 0.000 0.662 456 A CB -0.714 18.112 19.000 -0.290 0.000 0.812 456 A HN 0.278 nan 8.150 nan 0.000 0.450 457 F N -2.006 117.902 119.950 -0.070 0.000 2.367 457 F HA 0.064 4.591 4.527 0.000 0.000 0.298 457 F C 0.985 176.822 175.800 0.061 0.000 1.094 457 F CA 0.277 58.204 58.000 -0.122 0.000 1.409 457 F CB -0.342 38.574 39.000 -0.140 0.000 1.064 457 F HN 0.291 nan 8.300 nan 0.000 0.528 458 Y N 1.380 121.735 120.300 0.091 0.000 2.496 458 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 458 Y C 0.711 176.632 175.900 0.034 0.000 1.080 458 Y CA -1.182 56.930 58.100 0.020 0.000 1.355 458 Y CB 0.250 38.591 38.460 -0.199 0.000 1.193 458 Y HN 0.143 nan 8.280 nan 0.000 0.523 459 M N 4.869 124.221 119.600 -0.415 0.000 2.347 459 M HA -0.165 4.315 4.480 0.000 0.000 0.198 459 M C -1.685 174.580 176.300 -0.058 0.000 0.549 459 M CA 1.196 56.292 55.300 -0.340 0.000 0.481 459 M CB -1.489 30.816 32.600 -0.492 0.000 1.393 459 M HN 0.439 nan 8.290 nan 0.000 0.905 460 V N -3.122 116.814 119.914 0.037 0.000 3.105 460 V HA 1.100 5.220 4.120 0.000 0.000 0.311 460 V C 0.882 177.056 176.094 0.133 0.000 1.287 460 V CA -0.420 61.929 62.300 0.082 0.000 1.066 460 V CB 1.171 33.035 31.823 0.069 0.000 1.105 460 V HN 0.464 nan 8.190 nan 0.000 0.462 461 G N -0.345 108.529 108.800 0.123 0.000 3.022 461 G HA2 0.549 4.509 3.960 0.000 0.000 0.157 461 G HA3 0.549 4.509 3.960 0.000 0.000 0.157 461 G C 0.506 175.535 174.900 0.217 0.000 1.691 461 G CA -0.075 45.098 45.100 0.122 0.000 1.079 461 G HN 1.398 nan 8.290 nan 0.000 0.549 462 G N -1.210 107.690 108.800 0.167 0.000 2.553 462 G HA2 0.322 4.282 3.960 0.000 0.000 0.278 462 G HA3 0.322 4.282 3.960 0.000 0.000 0.278 462 G C 0.899 175.945 174.900 0.243 0.000 1.349 462 G CA -0.138 45.105 45.100 0.238 0.000 1.037 462 G HN 0.402 nan 8.290 nan 0.000 0.508 463 I N -0.502 120.177 120.570 0.182 0.000 2.423 463 I HA -0.108 4.062 4.170 0.000 0.000 0.254 463 I C 2.482 178.518 176.117 -0.134 0.000 1.151 463 I CA 1.427 62.672 61.300 -0.092 0.000 1.421 463 I CB -0.121 37.784 38.000 -0.158 0.000 1.079 463 I HN 0.622 nan 8.210 nan 0.000 0.431 464 E N 0.071 120.253 120.200 -0.030 0.000 2.106 464 E HA -0.208 4.142 4.350 0.000 0.000 0.192 464 E C 1.735 178.309 176.600 -0.044 0.000 0.984 464 E CA 1.412 57.797 56.400 -0.025 0.000 0.806 464 E CB -0.222 29.482 29.700 0.006 0.000 0.750 464 E HN 0.457 nan 8.360 nan 0.000 0.458 465 D N -0.409 119.972 120.400 -0.031 0.000 2.183 465 D HA -0.071 4.569 4.640 0.000 0.000 0.203 465 D C 1.814 178.053 176.300 -0.102 0.000 0.969 465 D CA 0.472 54.453 54.000 -0.033 0.000 0.842 465 D CB 0.067 40.878 40.800 0.018 0.000 0.957 465 D HN 0.010 nan 8.370 nan 0.000 0.484 466 V N 0.292 120.083 119.914 -0.206 0.000 2.295 466 V HA -0.211 3.909 4.120 0.000 0.000 0.246 466 V C 2.583 178.485 176.094 -0.320 0.000 1.049 466 V CA 1.075 63.137 62.300 -0.396 0.000 1.024 466 V CB -0.630 30.735 31.823 -0.764 0.000 0.648 466 V HN 0.070 nan 8.190 nan 0.000 0.447 467 V N 0.660 120.432 119.914 -0.238 0.000 2.287 467 V HA -0.304 3.816 4.120 0.000 0.000 0.248 467 V C 2.769 178.808 176.094 -0.091 0.000 1.053 467 V CA 2.189 64.412 62.300 -0.128 0.000 1.027 467 V CB -1.356 30.436 31.823 -0.051 0.000 0.646 467 V HN 0.562 nan 8.190 nan 0.000 0.447 468 A N -0.553 122.222 122.820 -0.076 0.000 1.933 468 A HA -0.270 4.050 4.320 0.000 0.000 0.218 468 A C 2.360 179.917 177.584 -0.046 0.000 1.175 468 A CA 2.205 54.214 52.037 -0.047 0.000 0.628 468 A CB -0.463 18.518 19.000 -0.031 0.000 0.814 468 A HN 0.528 nan 8.150 nan 0.000 0.444 469 K N -0.699 119.661 120.400 -0.067 0.000 2.228 469 K HA 0.107 4.428 4.320 0.000 0.000 0.202 469 K C 2.035 178.604 176.600 -0.051 0.000 1.051 469 K CA 0.800 57.060 56.287 -0.045 0.000 0.960 469 K CB -0.188 32.286 32.500 -0.042 0.000 0.743 469 K HN 0.397 nan 8.250 nan 0.000 0.458 470 A N 1.150 123.914 122.820 -0.093 0.000 1.929 470 A HA -0.113 4.207 4.320 0.000 0.000 0.216 470 A C 1.685 179.242 177.584 -0.044 0.000 1.176 470 A CA 1.170 53.158 52.037 -0.082 0.000 0.628 470 A CB -0.230 18.697 19.000 -0.122 0.000 0.816 470 A HN 0.349 nan 8.150 nan 0.000 0.444 471 E N -0.451 119.725 120.200 -0.039 0.000 2.152 471 E HA -0.163 4.187 4.350 0.000 0.000 0.192 471 E C 1.962 178.553 176.600 -0.016 0.000 0.983 471 E CA 1.153 57.539 56.400 -0.024 0.000 0.818 471 E CB -0.085 29.603 29.700 -0.021 0.000 0.758 471 E HN 0.626 nan 8.360 nan 0.000 0.467 472 K N 1.054 121.446 120.400 -0.014 0.000 2.147 472 K HA -0.074 4.246 4.320 0.000 0.000 0.205 472 K C 1.286 177.883 176.600 -0.004 0.000 1.049 472 K CA 0.688 56.971 56.287 -0.005 0.000 0.936 472 K CB 0.070 32.572 32.500 0.002 0.000 0.722 472 K HN 0.048 nan 8.250 nan 0.000 0.446 473 L N 0.983 122.203 121.223 -0.006 0.000 2.855 473 L HA 0.202 4.542 4.340 0.000 0.000 0.245 473 L C 0.130 176.993 176.870 -0.011 0.000 1.276 473 L CA -0.617 54.218 54.840 -0.007 0.000 1.118 473 L CB -0.053 42.004 42.059 -0.003 0.000 1.444 473 L HN 0.175 nan 8.230 nan 0.000 0.440 474 A N 0.000 122.814 122.820 -0.011 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 474 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486