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 2yvc_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMPKPINVRV TTMDAELEFA IQPNTTGKQL FDQVVKTVGL REVWFFGLQY DATA SEQUENCE VDSKGYSTWL KLNKKVTQQD VKKENPLQFK FRAKFFPEDV SEELIQEITQ DATA SEQUENCE RLFFLQVKEA ILNDEIYCPP ETAVLLASYA VQAKYGDYNK EIHKPGYLAN DATA SEQUENCE DRLLPQRVLE QHKLTKEQWE ERIQNWHEEH RGMLREDSMM EYLKIAQDLE DATA SEQUENCE MYGVNYFEIK NKKGTELWLG VDALGLNIYE HDDKLTPKIG FPWSEIRNIS DATA SEQUENCE FNDKKFVIKP IDKKAPDFVF YAPRLRINKR ILALCMGNHE LYMRRRK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.203 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 M N 1.075 120.678 119.600 0.004 0.000 2.290 1 M HA 0.425 4.915 4.480 0.017 0.000 0.356 1 M C -2.583 173.720 176.300 0.006 0.000 1.448 1 M CA -0.537 54.765 55.300 0.005 0.000 0.993 1 M CB -1.026 31.576 32.600 0.004 0.000 1.934 1 M HN -0.069 nan 8.290 nan 0.000 0.461 2 P HA 0.246 nan 4.420 nan 0.000 0.275 2 P C -0.728 176.577 177.300 0.008 0.000 1.228 2 P CA -0.380 62.724 63.100 0.007 0.000 0.786 2 P CB 0.523 32.227 31.700 0.007 0.000 0.927 3 K N 2.583 122.989 120.400 0.010 0.000 2.230 3 K HA 0.207 4.537 4.320 0.017 0.000 0.253 3 K C -2.165 174.444 176.600 0.014 0.000 1.008 3 K CA -1.120 55.175 56.287 0.012 0.000 0.910 3 K CB -0.686 31.823 32.500 0.014 0.000 0.994 3 K HN 0.369 nan 8.250 nan 0.000 0.495 4 P HA 0.230 nan 4.420 nan 0.000 0.279 4 P C -0.478 176.839 177.300 0.029 0.000 1.239 4 P CA -0.243 62.870 63.100 0.021 0.000 0.789 4 P CB 0.383 32.098 31.700 0.026 0.000 0.933 5 I N 2.476 123.063 120.570 0.029 0.000 2.416 5 I HA 0.129 4.310 4.170 0.017 0.000 0.288 5 I C 0.826 176.981 176.117 0.063 0.000 1.051 5 I CA 0.037 61.361 61.300 0.040 0.000 1.375 5 I CB 0.022 38.043 38.000 0.034 0.000 1.407 5 I HN 0.237 nan 8.210 nan 0.000 0.516 6 N N 5.461 124.205 118.700 0.075 0.000 2.488 6 N HA 0.468 5.219 4.740 0.017 0.000 0.274 6 N C -0.839 174.756 175.510 0.142 0.000 1.111 6 N CA -0.425 52.685 53.050 0.101 0.000 0.974 6 N CB 1.341 39.874 38.487 0.077 0.000 1.089 6 N HN 0.406 nan 8.380 nan 0.000 0.465 7 V N 0.540 120.573 119.914 0.198 0.000 3.078 7 V HA 0.679 4.810 4.120 0.017 0.000 0.311 7 V C -0.728 175.551 176.094 0.308 0.000 1.138 7 V CA -1.114 61.349 62.300 0.271 0.000 1.007 7 V CB 2.141 34.103 31.823 0.232 0.000 1.045 7 V HN 0.696 nan 8.190 nan 0.000 0.432 8 R N 1.979 122.677 120.500 0.330 0.000 2.521 8 R HA 0.709 5.060 4.340 0.017 0.000 0.295 8 R C -1.921 174.565 176.300 0.309 0.000 1.183 8 R CA -0.339 55.915 56.100 0.257 0.000 0.957 8 R CB 1.696 32.087 30.300 0.152 0.000 1.171 8 R HN 0.795 nan 8.270 nan 0.000 0.494 9 V N 3.992 124.094 119.914 0.313 0.000 2.432 9 V HA 0.406 4.536 4.120 0.017 0.000 0.275 9 V C -0.117 176.088 176.094 0.187 0.000 1.043 9 V CA -0.271 62.206 62.300 0.295 0.000 0.925 9 V CB 1.631 33.622 31.823 0.281 0.000 0.985 9 V HN 0.802 nan 8.190 nan 0.000 0.466 10 T N 2.876 117.549 114.554 0.198 0.000 2.792 10 T HA 0.532 4.892 4.350 0.017 0.000 0.280 10 T C 0.301 175.109 174.700 0.180 0.000 0.990 10 T CA -0.572 61.610 62.100 0.137 0.000 0.960 10 T CB 1.575 70.507 68.868 0.108 0.000 0.939 10 T HN 0.855 nan 8.240 nan 0.000 0.439 11 T N 0.433 115.072 114.554 0.141 0.000 2.891 11 T HA 0.360 4.720 4.350 0.017 0.000 0.294 11 T C 1.528 176.307 174.700 0.132 0.000 1.065 11 T CA -0.902 61.319 62.100 0.201 0.000 0.936 11 T CB 0.408 69.361 68.868 0.141 0.000 1.415 11 T HN 0.264 nan 8.240 nan 0.000 0.572 12 M N 1.427 121.104 119.600 0.128 0.000 2.319 12 M HA 0.068 4.558 4.480 0.017 0.000 0.265 12 M C 0.843 177.176 176.300 0.054 0.000 1.068 12 M CA 1.318 56.664 55.300 0.077 0.000 1.118 12 M CB -1.201 31.443 32.600 0.074 0.000 1.395 12 M HN 0.888 nan 8.290 nan 0.000 0.435 13 D N -1.377 119.055 120.400 0.054 0.000 2.636 13 D HA 0.417 5.067 4.640 0.017 0.000 0.270 13 D C -0.400 175.906 176.300 0.010 0.000 1.430 13 D CA -0.124 53.894 54.000 0.030 0.000 0.796 13 D CB 0.031 40.851 40.800 0.034 0.000 1.117 13 D HN 0.055 nan 8.370 nan 0.000 0.480 14 A N -0.120 122.705 122.820 0.008 0.000 2.574 14 A HA 0.619 4.949 4.320 0.017 0.000 0.297 14 A C -1.434 176.141 177.584 -0.014 0.000 1.062 14 A CA -0.775 51.252 52.037 -0.018 0.000 0.686 14 A CB 1.928 20.901 19.000 -0.045 0.000 1.285 14 A HN 0.045 nan 8.150 nan 0.000 0.403 15 E N 1.632 121.814 120.200 -0.029 0.000 2.145 15 E HA 0.626 4.986 4.350 0.017 0.000 0.270 15 E C -1.575 174.984 176.600 -0.070 0.000 0.906 15 E CA -0.419 55.967 56.400 -0.024 0.000 0.761 15 E CB 1.021 30.712 29.700 -0.016 0.000 1.116 15 E HN 0.602 nan 8.360 nan 0.000 0.408 16 L N 3.563 124.739 121.223 -0.078 0.000 2.333 16 L HA 0.499 4.849 4.340 0.017 0.000 0.280 16 L C -0.334 176.394 176.870 -0.235 0.000 1.004 16 L CA -0.780 53.933 54.840 -0.211 0.000 0.820 16 L CB 1.880 43.785 42.059 -0.257 0.000 1.247 16 L HN 0.512 nan 8.230 nan 0.000 0.416 17 E N 1.896 121.895 120.200 -0.334 0.000 2.179 17 E HA 0.690 5.051 4.350 0.017 0.000 0.275 17 E C -1.491 174.867 176.600 -0.403 0.000 0.945 17 E CA -0.262 56.003 56.400 -0.224 0.000 0.792 17 E CB 1.654 31.288 29.700 -0.111 0.000 1.125 17 E HN 0.284 nan 8.360 nan 0.000 0.397 18 F N 1.028 120.974 119.950 -0.007 0.000 2.664 18 F HA 0.789 5.326 4.527 0.017 0.000 0.329 18 F C -0.558 175.238 175.800 -0.006 0.000 1.090 18 F CA -0.998 56.992 58.000 -0.018 0.000 0.978 18 F CB 2.002 40.983 39.000 -0.032 0.000 1.378 18 F HN 0.447 nan 8.300 nan 0.000 0.495 19 A N 1.877 124.856 122.820 0.265 0.000 2.385 19 A HA 0.753 5.083 4.320 0.017 0.000 0.290 19 A C -1.649 175.994 177.584 0.098 0.000 1.094 19 A CA -0.355 51.764 52.037 0.137 0.000 0.729 19 A CB 0.722 19.773 19.000 0.084 0.000 1.194 19 A HN 0.529 nan 8.150 nan 0.000 0.442 20 I N 1.389 121.983 120.570 0.040 0.000 2.525 20 I HA 0.328 4.509 4.170 0.017 0.000 0.301 20 I C 0.004 176.114 176.117 -0.012 0.000 0.992 20 I CA -0.099 61.185 61.300 -0.027 0.000 1.162 20 I CB 1.887 39.828 38.000 -0.098 0.000 1.332 20 I HN 0.600 nan 8.210 nan 0.000 0.458 21 Q N 6.793 126.580 119.800 -0.021 0.000 2.327 21 Q HA 0.203 4.553 4.340 0.017 0.000 0.254 21 Q C -1.678 174.314 176.000 -0.013 0.000 0.952 21 Q CA -1.608 54.189 55.803 -0.011 0.000 0.884 21 Q CB 0.487 29.219 28.738 -0.010 0.000 1.224 21 Q HN 0.332 nan 8.270 nan 0.000 0.422 22 P HA -0.243 nan 4.420 nan 0.000 0.222 22 P C 0.426 177.722 177.300 -0.007 0.000 1.157 22 P CA 1.649 64.747 63.100 -0.002 0.000 0.905 22 P CB 0.299 31.999 31.700 0.001 0.000 0.792 23 N N -1.808 116.886 118.700 -0.009 0.000 2.251 23 N HA 0.029 4.779 4.740 0.017 0.000 0.217 23 N C -0.081 175.420 175.510 -0.016 0.000 1.124 23 N CA 0.299 53.343 53.050 -0.009 0.000 0.843 23 N CB -0.039 38.446 38.487 -0.004 0.000 1.024 23 N HN 0.273 nan 8.380 nan 0.000 0.501 24 T N -0.081 114.456 114.554 -0.028 0.000 2.916 24 T HA 0.134 4.495 4.350 0.017 0.000 0.303 24 T C 0.910 175.584 174.700 -0.043 0.000 1.025 24 T CA -0.528 61.546 62.100 -0.042 0.000 1.142 24 T CB 1.078 69.904 68.868 -0.071 0.000 0.947 24 T HN 0.105 nan 8.240 nan 0.000 0.544 25 T N 0.244 114.778 114.554 -0.032 0.000 2.913 25 T HA 0.490 4.850 4.350 0.017 0.000 0.287 25 T C 1.765 176.451 174.700 -0.024 0.000 1.008 25 T CA -0.365 61.725 62.100 -0.017 0.000 1.067 25 T CB 1.116 69.985 68.868 0.002 0.000 0.996 25 T HN 0.715 nan 8.240 nan 0.000 0.513 26 G N 0.957 109.755 108.800 -0.004 0.000 2.485 26 G HA2 -0.211 3.760 3.960 0.017 0.000 0.221 26 G HA3 -0.211 3.760 3.960 0.017 0.000 0.221 26 G C 1.439 176.373 174.900 0.057 0.000 1.115 26 G CA 0.526 45.632 45.100 0.009 0.000 0.751 26 G HN 0.740 nan 8.290 nan 0.000 0.567 27 K N 0.223 120.658 120.400 0.057 0.000 2.025 27 K HA -0.071 4.259 4.320 0.017 0.000 0.207 27 K C 2.678 179.346 176.600 0.114 0.000 1.049 27 K CA 1.350 57.697 56.287 0.100 0.000 0.933 27 K CB -0.260 32.277 32.500 0.061 0.000 0.714 27 K HN 0.433 nan 8.250 nan 0.000 0.438 28 Q N 0.512 120.333 119.800 0.034 0.000 2.061 28 Q HA -0.191 4.160 4.340 0.017 0.000 0.204 28 Q C 2.153 178.115 176.000 -0.062 0.000 0.984 28 Q CA 1.380 57.178 55.803 -0.008 0.000 0.846 28 Q CB -0.214 28.503 28.738 -0.035 0.000 0.902 28 Q HN 0.166 nan 8.270 nan 0.000 0.421 29 L N 0.252 121.409 121.223 -0.110 0.000 2.017 29 L HA -0.169 4.181 4.340 0.017 0.000 0.208 29 L C 2.086 178.869 176.870 -0.145 0.000 1.073 29 L CA 1.663 56.353 54.840 -0.250 0.000 0.745 29 L CB -0.732 41.130 42.059 -0.327 0.000 0.894 29 L HN 0.156 nan 8.230 nan 0.000 0.432 30 F N 0.717 120.602 119.950 -0.109 0.000 2.095 30 F HA -0.270 4.267 4.527 0.017 0.000 0.298 30 F C 2.243 178.031 175.800 -0.020 0.000 1.104 30 F CA 2.206 60.205 58.000 -0.001 0.000 1.232 30 F CB -0.509 38.541 39.000 0.084 0.000 0.987 30 F HN 0.241 nan 8.300 nan 0.000 0.475 31 D N -0.139 120.285 120.400 0.041 0.000 2.104 31 D HA -0.235 4.416 4.640 0.017 0.000 0.194 31 D C 2.118 178.328 176.300 -0.149 0.000 0.994 31 D CA 1.548 55.516 54.000 -0.053 0.000 0.830 31 D CB -0.638 40.185 40.800 0.038 0.000 0.959 31 D HN 0.343 nan 8.370 nan 0.000 0.452 32 Q N 1.034 120.755 119.800 -0.132 0.000 2.077 32 Q HA -0.132 4.218 4.340 0.017 0.000 0.206 32 Q C 2.115 178.062 176.000 -0.088 0.000 0.989 32 Q CA 1.311 57.053 55.803 -0.102 0.000 0.853 32 Q CB -0.489 28.143 28.738 -0.176 0.000 0.907 32 Q HN 0.129 nan 8.270 nan 0.000 0.418 33 V N -0.687 119.106 119.914 -0.201 0.000 2.295 33 V HA -0.227 3.903 4.120 0.017 0.000 0.246 33 V C 2.307 178.118 176.094 -0.472 0.000 1.049 33 V CA 1.654 63.794 62.300 -0.266 0.000 1.024 33 V CB -0.636 30.957 31.823 -0.383 0.000 0.648 33 V HN 0.258 nan 8.190 nan 0.000 0.447 34 V N -0.472 119.089 119.914 -0.588 0.000 2.358 34 V HA -0.260 3.871 4.120 0.017 0.000 0.246 34 V C 2.480 178.377 176.094 -0.327 0.000 1.047 34 V CA 2.168 64.130 62.300 -0.565 0.000 1.035 34 V CB -0.577 30.875 31.823 -0.618 0.000 0.658 34 V HN 0.478 nan 8.190 nan 0.000 0.452 35 K N 0.470 120.733 120.400 -0.228 0.000 2.044 35 K HA -0.222 4.108 4.320 0.017 0.000 0.210 35 K C 2.293 178.812 176.600 -0.135 0.000 1.049 35 K CA 2.286 58.490 56.287 -0.139 0.000 0.927 35 K CB -0.696 31.750 32.500 -0.089 0.000 0.713 35 K HN 0.624 nan 8.250 nan 0.000 0.443 36 T N -1.747 112.720 114.554 -0.145 0.000 3.023 36 T HA -0.040 4.320 4.350 0.017 0.000 0.266 36 T C 1.445 176.050 174.700 -0.158 0.000 1.093 36 T CA 0.971 62.993 62.100 -0.130 0.000 1.129 36 T CB -0.155 68.642 68.868 -0.117 0.000 0.899 36 T HN 0.048 nan 8.240 nan 0.000 0.491 37 V N -1.704 118.081 119.914 -0.216 0.000 3.596 37 V HA 0.599 4.729 4.120 0.017 0.000 0.289 37 V C 1.550 177.542 176.094 -0.170 0.000 1.336 37 V CA 0.000 62.174 62.300 -0.211 0.000 1.137 37 V CB -1.200 30.444 31.823 -0.298 0.000 0.966 37 V HN 0.631 nan 8.190 nan 0.000 0.428 38 G N 1.058 109.768 108.800 -0.150 0.000 2.305 38 G HA2 -0.267 3.703 3.960 0.017 0.000 0.287 38 G HA3 -0.267 3.703 3.960 0.017 0.000 0.287 38 G C -0.370 174.459 174.900 -0.119 0.000 1.036 38 G CA 0.744 45.778 45.100 -0.111 0.000 0.887 38 G HN 0.925 nan 8.290 nan 0.000 0.505 39 L N -1.076 120.042 121.223 -0.174 0.000 2.289 39 L HA 0.772 5.122 4.340 0.017 0.000 0.285 39 L C 1.187 177.969 176.870 -0.146 0.000 1.049 39 L CA -0.686 54.042 54.840 -0.185 0.000 0.804 39 L CB 0.861 42.733 42.059 -0.312 0.000 1.195 39 L HN 0.142 nan 8.230 nan 0.000 0.428 40 R N 1.943 122.377 120.500 -0.109 0.000 2.225 40 R HA 0.171 4.521 4.340 0.017 0.000 0.194 40 R C -0.085 176.090 176.300 -0.207 0.000 0.949 40 R CA 0.166 56.216 56.100 -0.084 0.000 1.088 40 R CB 0.356 30.649 30.300 -0.012 0.000 1.106 40 R HN 0.688 nan 8.270 nan 0.000 0.566 41 E N 2.727 122.738 120.200 -0.314 0.000 2.860 41 E HA -0.025 4.335 4.350 0.017 0.000 0.318 41 E C 1.156 177.211 176.600 -0.909 0.000 1.481 41 E CA -0.049 55.813 56.400 -0.896 0.000 1.613 41 E CB 0.224 29.728 29.700 -0.327 0.000 1.279 41 E HN 0.161 nan 8.360 nan 0.000 0.489 42 V N -1.977 117.606 119.914 -0.552 0.000 3.305 42 V HA -0.138 3.992 4.120 0.017 0.000 0.269 42 V C 1.550 177.786 176.094 0.237 0.000 1.157 42 V CA 0.503 62.845 62.300 0.070 0.000 1.157 42 V CB -1.008 30.991 31.823 0.293 0.000 0.772 42 V HN 0.615 nan 8.190 nan 0.000 0.498 43 W N -0.235 121.145 121.300 0.132 0.000 2.388 43 W HA 0.129 4.799 4.660 0.017 0.000 0.294 43 W C 1.937 178.469 176.519 0.022 0.000 1.212 43 W CA 0.673 57.979 57.345 -0.065 0.000 1.271 43 W CB -1.445 27.835 29.460 -0.299 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 F N -0.123 119.920 119.950 0.156 0.000 2.202 44 F HA -0.062 4.476 4.527 0.018 0.000 0.301 44 F C 0.889 176.554 175.800 -0.225 0.000 1.082 44 F CA 0.371 58.382 58.000 0.018 0.000 1.313 44 F CB -0.758 38.072 39.000 -0.284 0.000 1.024 44 F HN -0.262 nan 8.300 nan 0.000 0.495 45 F N -0.286 119.760 119.950 0.159 0.000 2.399 45 F HA 0.616 5.153 4.527 0.017 0.000 0.328 45 F C 0.714 176.515 175.800 0.002 0.000 1.084 45 F CA -0.793 57.172 58.000 -0.059 0.000 1.053 45 F CB 0.955 39.845 39.000 -0.183 0.000 1.209 45 F HN -0.197 nan 8.300 nan 0.000 0.502 46 G N 0.881 109.758 108.800 0.128 0.000 2.727 46 G HA2 0.688 4.659 3.960 0.017 0.000 0.289 46 G HA3 0.688 4.659 3.960 0.017 0.000 0.289 46 G C -2.036 173.198 174.900 0.558 0.000 1.418 46 G CA -0.907 44.328 45.100 0.226 0.000 0.818 46 G HN 0.526 nan 8.290 nan 0.000 0.486 47 L N 0.130 121.748 121.223 0.658 0.000 2.334 47 L HA 0.577 4.927 4.340 0.017 0.000 0.273 47 L C -0.073 177.134 176.870 0.562 0.000 1.013 47 L CA -0.676 54.541 54.840 0.628 0.000 0.816 47 L CB 2.094 44.502 42.059 0.581 0.000 1.278 47 L HN 0.389 nan 8.230 nan 0.000 0.431 48 Q N 2.045 122.032 119.800 0.313 0.000 2.353 48 Q HA 0.503 4.854 4.340 0.017 0.000 0.268 48 Q C -1.809 174.243 176.000 0.087 0.000 1.045 48 Q CA -0.741 55.025 55.803 -0.061 0.000 0.811 48 Q CB 2.982 31.429 28.738 -0.484 0.000 1.305 48 Q HN 0.513 nan 8.270 nan 0.000 0.447 49 Y N -1.654 118.554 120.300 -0.155 0.000 2.588 49 Y HA 0.669 5.230 4.550 0.017 0.000 0.343 49 Y C -1.298 174.486 175.900 -0.192 0.000 1.065 49 Y CA -1.354 56.578 58.100 -0.281 0.000 1.038 49 Y CB 0.792 38.957 38.460 -0.492 0.000 1.297 49 Y HN 0.321 nan 8.280 nan 0.000 0.467 50 V N 4.203 124.059 119.914 -0.098 0.000 2.432 50 V HA 0.329 4.459 4.120 0.017 0.000 0.275 50 V C -0.419 175.725 176.094 0.082 0.000 1.043 50 V CA -0.312 61.938 62.300 -0.082 0.000 0.925 50 V CB 0.354 32.146 31.823 -0.052 0.000 0.985 50 V HN 0.984 nan 8.190 nan 0.000 0.466 51 D N 4.590 125.022 120.400 0.053 0.000 2.383 51 D HA 0.109 4.760 4.640 0.017 0.000 0.248 51 D C 1.380 177.720 176.300 0.066 0.000 1.170 51 D CA 0.318 54.408 54.000 0.151 0.000 0.977 51 D CB 1.446 42.314 40.800 0.112 0.000 1.120 51 D HN 0.625 nan 8.370 nan 0.000 0.481 52 S N 0.953 116.682 115.700 0.048 0.000 2.389 52 S HA -0.341 4.139 4.470 0.017 0.000 0.231 52 S C 1.574 176.178 174.600 0.008 0.000 1.052 52 S CA 1.490 59.701 58.200 0.019 0.000 1.053 52 S CB -0.434 62.770 63.200 0.008 0.000 0.886 52 S HN 0.477 nan 8.310 nan 0.000 0.456 53 K N 1.475 121.861 120.400 -0.024 0.000 1.973 53 K HA 0.232 4.562 4.320 0.017 0.000 0.212 53 K C 1.926 178.583 176.600 0.096 0.000 1.047 53 K CA 1.598 57.873 56.287 -0.019 0.000 0.937 53 K CB -0.782 31.585 32.500 -0.221 0.000 0.721 53 K HN 0.624 nan 8.250 nan 0.000 0.440 54 G N -2.551 106.353 108.800 0.173 0.000 3.987 54 G HA2 -0.090 3.881 3.960 0.017 0.000 0.220 54 G HA3 -0.090 3.881 3.960 0.017 0.000 0.220 54 G C -0.598 174.435 174.900 0.222 0.000 0.871 54 G CA -0.631 44.578 45.100 0.181 0.000 0.881 54 G HN 0.178 nan 8.290 nan 0.000 0.674 55 Y N 2.377 122.637 120.300 -0.065 0.000 2.480 55 Y HA 0.434 4.994 4.550 0.018 0.000 0.341 55 Y C 1.247 177.035 175.900 -0.185 0.000 1.031 55 Y CA -0.202 57.841 58.100 -0.095 0.000 1.295 55 Y CB 1.349 39.772 38.460 -0.062 0.000 1.162 55 Y HN 0.109 nan 8.280 nan 0.000 0.523 56 S N 3.994 119.636 115.700 -0.097 0.000 2.507 56 S HA 0.074 4.554 4.470 0.017 0.000 0.299 56 S C -0.166 174.226 174.600 -0.347 0.000 1.214 56 S CA -0.423 57.623 58.200 -0.257 0.000 1.137 56 S CB -0.382 62.658 63.200 -0.267 0.000 1.009 56 S HN 0.660 nan 8.310 nan 0.000 0.512 57 T N 5.558 119.774 114.554 -0.564 0.000 2.856 57 T HA 0.423 4.784 4.350 0.017 0.000 0.283 57 T C -0.492 173.851 174.700 -0.594 0.000 1.008 57 T CA -0.531 61.231 62.100 -0.563 0.000 0.997 57 T CB 0.544 69.008 68.868 -0.674 0.000 0.992 57 T HN 0.718 nan 8.240 nan 0.000 0.454 58 W N 1.886 123.112 121.300 -0.123 0.000 2.202 58 W HA 0.431 5.101 4.660 0.017 0.000 0.332 58 W C 0.278 176.944 176.519 0.246 0.000 1.263 58 W CA -0.869 56.506 57.345 0.050 0.000 1.223 58 W CB 0.527 30.019 29.460 0.053 0.000 1.128 58 W HN 0.227 nan 8.180 nan 0.000 0.573 59 L N 5.020 126.646 121.223 0.671 0.000 2.278 59 L HA 0.239 4.589 4.340 0.017 0.000 0.287 59 L C 0.018 177.113 176.870 0.375 0.000 1.072 59 L CA -0.348 54.874 54.840 0.635 0.000 0.819 59 L CB 0.258 42.682 42.059 0.610 0.000 1.176 59 L HN 0.414 nan 8.230 nan 0.000 0.435 60 K N 5.979 126.560 120.400 0.301 0.000 2.379 60 K HA 0.103 4.433 4.320 0.017 0.000 0.284 60 K C 1.002 177.675 176.600 0.123 0.000 1.044 60 K CA -0.249 56.149 56.287 0.185 0.000 0.974 60 K CB 1.377 33.976 32.500 0.164 0.000 0.962 60 K HN 0.668 nan 8.250 nan 0.000 0.474 61 L N 2.347 123.616 121.223 0.077 0.000 2.179 61 L HA -0.182 4.168 4.340 0.017 0.000 0.208 61 L C 1.425 178.319 176.870 0.039 0.000 1.096 61 L CA 1.106 55.973 54.840 0.045 0.000 0.779 61 L CB -0.482 41.574 42.059 -0.004 0.000 0.922 61 L HN 0.617 nan 8.230 nan 0.000 0.443 62 N N -0.596 118.128 118.700 0.040 0.000 2.501 62 N HA -0.008 4.743 4.740 0.017 0.000 0.195 62 N C 0.118 175.650 175.510 0.037 0.000 1.213 62 N CA 0.283 53.353 53.050 0.034 0.000 0.864 62 N CB 0.031 38.537 38.487 0.031 0.000 0.999 62 N HN 0.204 nan 8.380 nan 0.000 0.454 63 K N -0.053 120.374 120.400 0.045 0.000 2.395 63 K HA 0.406 4.737 4.320 0.017 0.000 0.245 63 K C -0.612 176.005 176.600 0.029 0.000 1.017 63 K CA -0.800 55.511 56.287 0.041 0.000 0.852 63 K CB 1.618 34.152 32.500 0.057 0.000 1.311 63 K HN -0.036 nan 8.250 nan 0.000 0.452 64 K N 0.639 121.051 120.400 0.019 0.000 2.185 64 K HA 0.075 4.405 4.320 0.017 0.000 0.271 64 K C 1.078 177.680 176.600 0.003 0.000 1.013 64 K CA -0.303 55.987 56.287 0.005 0.000 0.943 64 K CB 1.065 33.567 32.500 0.003 0.000 0.998 64 K HN 0.429 nan 8.250 nan 0.000 0.468 65 V N -0.915 118.992 119.914 -0.012 0.000 2.759 65 V HA -0.210 3.920 4.120 0.017 0.000 0.256 65 V C 1.914 178.002 176.094 -0.009 0.000 1.080 65 V CA 2.006 64.300 62.300 -0.011 0.000 1.101 65 V CB -1.057 30.754 31.823 -0.021 0.000 0.698 65 V HN 0.978 nan 8.190 nan 0.000 0.477 66 T N -1.413 113.139 114.554 -0.003 0.000 2.995 66 T HA -0.106 4.254 4.350 0.017 0.000 0.269 66 T C 1.559 176.257 174.700 -0.002 0.000 1.091 66 T CA 1.440 63.540 62.100 -0.001 0.000 1.128 66 T CB -0.471 68.399 68.868 0.003 0.000 0.891 66 T HN 0.656 nan 8.240 nan 0.000 0.492 67 Q N 0.363 120.164 119.800 0.002 0.000 2.201 67 Q HA 0.276 4.626 4.340 0.017 0.000 0.217 67 Q C 1.178 177.191 176.000 0.022 0.000 0.860 67 Q CA -0.106 55.705 55.803 0.013 0.000 0.984 67 Q CB 0.398 29.148 28.738 0.019 0.000 1.095 67 Q HN 0.604 nan 8.270 nan 0.000 0.477 68 Q N 0.331 120.131 119.800 -0.000 0.000 2.179 68 Q HA 0.030 4.380 4.340 0.017 0.000 0.213 68 Q C -0.543 175.489 176.000 0.053 0.000 0.833 68 Q CA -0.061 55.759 55.803 0.028 0.000 0.990 68 Q CB 0.563 29.293 28.738 -0.014 0.000 1.132 68 Q HN 0.242 nan 8.270 nan 0.000 0.493 69 D N 0.619 121.033 120.400 0.023 0.000 2.800 69 D HA -0.164 4.486 4.640 0.017 0.000 0.232 69 D C -0.605 175.737 176.300 0.071 0.000 1.137 69 D CA 0.317 54.346 54.000 0.048 0.000 0.718 69 D CB -1.128 39.714 40.800 0.070 0.000 1.084 69 D HN 0.174 nan 8.370 nan 0.000 0.432 70 V N 0.801 120.678 119.914 -0.062 0.000 2.655 70 V HA 0.066 4.197 4.120 0.017 0.000 0.300 70 V C 0.848 176.932 176.094 -0.017 0.000 1.044 70 V CA 0.129 62.365 62.300 -0.106 0.000 1.095 70 V CB 0.775 32.345 31.823 -0.421 0.000 0.952 70 V HN 0.349 nan 8.190 nan 0.000 0.485 71 K N 5.632 126.047 120.400 0.026 0.000 2.530 71 K HA -0.020 4.310 4.320 0.017 0.000 0.280 71 K C 0.192 176.784 176.600 -0.014 0.000 1.004 71 K CA 0.146 56.438 56.287 0.007 0.000 1.071 71 K CB 0.248 32.752 32.500 0.006 0.000 0.876 71 K HN 0.610 nan 8.250 nan 0.000 0.487 72 K N 4.763 125.162 120.400 -0.003 0.000 2.054 72 K HA 0.024 4.354 4.320 0.017 0.000 0.242 72 K C -0.788 175.814 176.600 0.002 0.000 1.157 72 K CA 0.452 56.739 56.287 0.000 0.000 1.079 72 K CB -0.037 32.466 32.500 0.005 0.000 1.331 72 K HN 0.597 nan 8.250 nan 0.000 0.317 73 E N 0.525 120.726 120.200 0.001 0.000 2.221 73 E HA 0.108 4.468 4.350 0.017 0.000 0.268 73 E C 0.691 177.303 176.600 0.020 0.000 0.933 73 E CA -0.689 55.715 56.400 0.007 0.000 0.809 73 E CB 1.061 30.762 29.700 0.001 0.000 1.190 73 E HN 0.165 nan 8.360 nan 0.000 0.406 74 N N 1.858 120.572 118.700 0.023 0.000 2.006 74 N HA -0.047 4.703 4.740 0.017 0.000 0.196 74 N C -1.763 173.775 175.510 0.047 0.000 1.070 74 N CA 0.890 53.959 53.050 0.031 0.000 0.859 74 N CB -0.762 37.741 38.487 0.027 0.000 1.060 74 N HN 0.319 nan 8.380 nan 0.000 0.424 75 P HA 0.081 nan 4.420 nan 0.000 0.269 75 P C -0.646 176.706 177.300 0.087 0.000 1.252 75 P CA -0.162 62.986 63.100 0.080 0.000 0.780 75 P CB 0.346 32.091 31.700 0.075 0.000 0.829 76 L N 4.060 125.354 121.223 0.118 0.000 2.578 76 L HA -0.067 4.284 4.340 0.017 0.000 0.279 76 L C 1.261 178.225 176.870 0.157 0.000 1.227 76 L CA 1.238 56.148 54.840 0.115 0.000 0.900 76 L CB -0.293 41.914 42.059 0.247 0.000 1.144 76 L HN 0.403 nan 8.230 nan 0.000 0.496 77 Q N 3.724 123.515 119.800 -0.015 0.000 2.322 77 Q HA 0.581 4.931 4.340 0.017 0.000 0.265 77 Q C -1.304 174.617 176.000 -0.133 0.000 0.985 77 Q CA -0.588 55.244 55.803 0.047 0.000 0.849 77 Q CB 1.695 30.451 28.738 0.029 0.000 1.274 77 Q HN 0.290 nan 8.270 nan 0.000 0.449 78 F N 0.675 120.699 119.950 0.122 0.000 2.561 78 F HA 0.507 5.044 4.527 0.017 0.000 0.321 78 F C 0.094 175.981 175.800 0.145 0.000 1.065 78 F CA -1.002 57.091 58.000 0.154 0.000 0.934 78 F CB 2.199 41.309 39.000 0.182 0.000 1.215 78 F HN 0.359 nan 8.300 nan 0.000 0.471 79 K N 1.461 122.046 120.400 0.309 0.000 2.244 79 K HA 0.444 4.774 4.320 0.017 0.000 0.260 79 K C -1.627 175.172 176.600 0.331 0.000 0.951 79 K CA -0.600 55.820 56.287 0.223 0.000 0.826 79 K CB 1.151 33.685 32.500 0.056 0.000 1.108 79 K HN 0.517 nan 8.250 nan 0.000 0.433 80 F N 5.202 125.266 119.950 0.190 0.000 2.361 80 F HA 0.425 4.962 4.527 0.017 0.000 0.364 80 F C -0.579 175.362 175.800 0.236 0.000 1.120 80 F CA -0.384 57.760 58.000 0.239 0.000 1.102 80 F CB 0.450 39.548 39.000 0.162 0.000 1.183 80 F HN 0.327 nan 8.300 nan 0.000 0.476 81 R N 4.042 124.497 120.500 -0.075 0.000 2.837 81 R HA 0.626 4.976 4.340 0.017 0.000 0.271 81 R C -0.979 175.191 176.300 -0.217 0.000 0.993 81 R CA -1.208 54.852 56.100 -0.067 0.000 0.931 81 R CB 1.548 31.861 30.300 0.021 0.000 1.206 81 R HN 0.655 nan 8.270 nan 0.000 0.474 82 A N 1.604 124.085 122.820 -0.565 0.000 2.492 82 A HA 0.097 4.427 4.320 0.017 0.000 0.254 82 A C 1.045 178.220 177.584 -0.682 0.000 1.091 82 A CA 0.191 51.545 52.037 -1.138 0.000 0.768 82 A CB 0.279 18.098 19.000 -1.968 0.000 1.028 82 A HN 0.803 nan 8.150 nan 0.000 0.498 83 K N 1.683 121.683 120.400 -0.667 0.000 2.244 83 K HA 0.209 4.540 4.320 0.017 0.000 0.200 83 K C -0.828 175.239 176.600 -0.888 0.000 1.052 83 K CA 0.585 56.340 56.287 -0.887 0.000 0.980 83 K CB 0.165 31.756 32.500 -1.516 0.000 0.838 83 K HN 0.645 nan 8.250 nan 0.000 0.481 84 F N 0.244 120.040 119.950 -0.258 0.000 2.520 84 F HA 0.403 4.940 4.527 0.018 0.000 0.322 84 F C -0.492 175.335 175.800 0.044 0.000 1.103 84 F CA -1.159 56.874 58.000 0.057 0.000 0.926 84 F CB 1.230 40.344 39.000 0.188 0.000 1.154 84 F HN -0.251 nan 8.300 nan 0.000 0.453 85 F N 3.029 123.161 119.950 0.304 0.000 2.458 85 F HA 0.580 5.117 4.527 0.017 0.000 0.330 85 F C -2.022 173.878 175.800 0.166 0.000 1.082 85 F CA -2.559 55.539 58.000 0.163 0.000 0.995 85 F CB 0.846 39.819 39.000 -0.044 0.000 1.170 85 F HN 0.203 nan 8.300 nan 0.000 0.478 86 P HA 0.147 nan 4.420 nan 0.000 0.274 86 P C 0.023 177.469 177.300 0.243 0.000 1.237 86 P CA -0.180 63.028 63.100 0.180 0.000 0.793 86 P CB 1.163 32.816 31.700 -0.077 0.000 0.977 87 E N -0.223 120.117 120.200 0.234 0.000 2.072 87 E HA -0.150 4.210 4.350 0.017 0.000 0.191 87 E C 0.088 176.769 176.600 0.135 0.000 0.985 87 E CA 1.270 57.789 56.400 0.198 0.000 0.801 87 E CB 0.093 29.896 29.700 0.171 0.000 0.750 87 E HN 0.506 nan 8.360 nan 0.000 0.452 88 D N -0.766 119.691 120.400 0.095 0.000 2.620 88 D HA 0.030 4.681 4.640 0.017 0.000 0.252 88 D C 0.405 176.708 176.300 0.006 0.000 1.207 88 D CA -0.295 53.729 54.000 0.040 0.000 0.884 88 D CB 1.878 42.695 40.800 0.028 0.000 1.262 88 D HN -0.118 nan 8.370 nan 0.000 0.552 89 V N 3.801 123.686 119.914 -0.048 0.000 2.252 89 V HA -0.247 3.883 4.120 0.017 0.000 0.249 89 V C 1.826 177.881 176.094 -0.064 0.000 1.056 89 V CA 3.217 65.448 62.300 -0.115 0.000 1.022 89 V CB -0.504 31.236 31.823 -0.138 0.000 0.641 89 V HN 0.735 nan 8.190 nan 0.000 0.445 90 S N -1.220 114.457 115.700 -0.039 0.000 2.507 90 S HA -0.109 4.371 4.470 0.017 0.000 0.235 90 S C 1.636 176.243 174.600 0.012 0.000 0.988 90 S CA 1.393 59.583 58.200 -0.017 0.000 0.944 90 S CB -0.341 62.846 63.200 -0.022 0.000 0.762 90 S HN 0.827 nan 8.310 nan 0.000 0.526 91 E N 0.964 121.179 120.200 0.025 0.000 2.216 91 E HA 0.073 4.433 4.350 0.017 0.000 0.192 91 E C 1.403 178.059 176.600 0.093 0.000 0.973 91 E CA 0.529 56.960 56.400 0.051 0.000 0.851 91 E CB 0.088 29.815 29.700 0.045 0.000 0.804 91 E HN 0.632 nan 8.360 nan 0.000 0.477 92 E N 0.221 120.489 120.200 0.112 0.000 2.498 92 E HA 0.165 4.525 4.350 0.017 0.000 0.203 92 E C -0.264 176.501 176.600 0.274 0.000 1.013 92 E CA -0.049 56.495 56.400 0.240 0.000 0.927 92 E CB 0.718 30.619 29.700 0.335 0.000 1.012 92 E HN 0.049 nan 8.360 nan 0.000 0.482 93 L N 2.045 123.339 121.223 0.118 0.000 2.318 93 L HA 0.335 4.685 4.340 0.017 0.000 0.277 93 L C 0.465 177.403 176.870 0.113 0.000 1.008 93 L CA -0.416 54.489 54.840 0.108 0.000 0.846 93 L CB 1.097 43.126 42.059 -0.049 0.000 1.220 93 L HN 0.067 nan 8.230 nan 0.000 0.423 94 I N 0.142 120.802 120.570 0.150 0.000 3.194 94 I HA 0.110 4.291 4.170 0.017 0.000 0.271 94 I C 0.857 177.027 176.117 0.089 0.000 1.150 94 I CA 0.278 61.646 61.300 0.113 0.000 1.440 94 I CB -0.393 37.684 38.000 0.128 0.000 1.276 94 I HN 0.606 nan 8.210 nan 0.000 0.457 95 Q N 2.596 122.456 119.800 0.100 0.000 2.296 95 Q HA 0.054 4.404 4.340 0.017 0.000 0.262 95 Q C 0.995 177.037 176.000 0.070 0.000 0.981 95 Q CA -0.183 55.664 55.803 0.072 0.000 0.905 95 Q CB 1.352 30.128 28.738 0.063 0.000 1.186 95 Q HN 0.203 nan 8.270 nan 0.000 0.399 96 E N 1.889 122.115 120.200 0.044 0.000 2.169 96 E HA -0.292 4.068 4.350 0.017 0.000 0.202 96 E C 1.663 178.292 176.600 0.048 0.000 1.016 96 E CA 1.391 57.811 56.400 0.033 0.000 0.817 96 E CB -0.199 29.508 29.700 0.013 0.000 0.736 96 E HN 0.648 nan 8.360 nan 0.000 0.462 97 I N 1.497 122.094 120.570 0.046 0.000 2.099 97 I HA -0.265 3.915 4.170 0.017 0.000 0.239 97 I C 2.164 178.354 176.117 0.121 0.000 1.066 97 I CA 2.082 63.413 61.300 0.052 0.000 1.324 97 I CB -0.675 37.328 38.000 0.004 0.000 1.037 97 I HN -0.031 nan 8.210 nan 0.000 0.401 98 T N 0.925 115.576 114.554 0.162 0.000 2.665 98 T HA -0.288 4.072 4.350 0.017 0.000 0.268 98 T C 1.814 176.767 174.700 0.422 0.000 1.035 98 T CA 2.087 64.392 62.100 0.343 0.000 1.151 98 T CB -0.568 68.523 68.868 0.373 0.000 0.862 98 T HN 0.543 nan 8.240 nan 0.000 0.438 99 Q N 0.571 120.525 119.800 0.257 0.000 2.045 99 Q HA -0.193 4.157 4.340 0.017 0.000 0.206 99 Q C 2.580 178.739 176.000 0.265 0.000 0.991 99 Q CA 1.585 57.515 55.803 0.212 0.000 0.851 99 Q CB -0.307 28.487 28.738 0.094 0.000 0.911 99 Q HN 0.444 nan 8.270 nan 0.000 0.418 100 R N 0.760 121.376 120.500 0.192 0.000 2.081 100 R HA -0.122 4.228 4.340 0.017 0.000 0.235 100 R C 2.247 178.722 176.300 0.293 0.000 1.131 100 R CA 1.036 57.257 56.100 0.202 0.000 0.960 100 R CB -0.170 30.194 30.300 0.106 0.000 0.856 100 R HN 0.237 nan 8.270 nan 0.000 0.436 101 L N -0.359 121.030 121.223 0.276 0.000 2.275 101 L HA -0.126 4.224 4.340 0.017 0.000 0.215 101 L C 1.896 178.884 176.870 0.197 0.000 1.119 101 L CA 0.896 55.888 54.840 0.254 0.000 0.790 101 L CB -0.250 41.992 42.059 0.304 0.000 0.919 101 L HN 0.174 nan 8.230 nan 0.000 0.443 102 F N -0.909 119.161 119.950 0.200 0.000 2.118 102 F HA -0.191 4.346 4.527 0.017 0.000 0.293 102 F C 2.353 178.248 175.800 0.159 0.000 1.102 102 F CA 1.482 59.553 58.000 0.120 0.000 1.247 102 F CB -0.493 38.551 39.000 0.073 0.000 1.017 102 F HN -0.050 nan 8.300 nan 0.000 0.475 103 F N 0.844 120.940 119.950 0.243 0.000 2.063 103 F HA -0.300 4.237 4.527 0.017 0.000 0.298 103 F C 1.976 177.757 175.800 -0.031 0.000 1.109 103 F CA 1.814 59.848 58.000 0.057 0.000 1.212 103 F CB -0.723 38.255 39.000 -0.036 0.000 0.973 103 F HN -0.109 nan 8.300 nan 0.000 0.480 104 L N -0.192 121.003 121.223 -0.047 0.000 2.056 104 L HA -0.213 4.137 4.340 0.017 0.000 0.207 104 L C 2.627 179.390 176.870 -0.178 0.000 1.078 104 L CA 1.798 56.511 54.840 -0.211 0.000 0.749 104 L CB -0.845 41.236 42.059 0.038 0.000 0.901 104 L HN 0.378 nan 8.230 nan 0.000 0.433 105 Q N -0.010 119.759 119.800 -0.051 0.000 1.967 105 Q HA -0.188 4.163 4.340 0.017 0.000 0.202 105 Q C 2.273 178.278 176.000 0.008 0.000 0.985 105 Q CA 2.192 57.982 55.803 -0.022 0.000 0.839 105 Q CB -0.062 28.657 28.738 -0.033 0.000 0.906 105 Q HN 0.236 nan 8.270 nan 0.000 0.423 106 V N 1.828 121.808 119.914 0.110 0.000 2.250 106 V HA -0.361 3.769 4.120 0.017 0.000 0.250 106 V C 2.523 178.660 176.094 0.073 0.000 1.060 106 V CA 2.434 64.853 62.300 0.198 0.000 1.030 106 V CB -0.883 31.176 31.823 0.393 0.000 0.643 106 V HN 0.493 nan 8.190 nan 0.000 0.445 107 K N 0.653 120.982 120.400 -0.119 0.000 2.015 107 K HA -0.324 4.006 4.320 0.017 0.000 0.216 107 K C 2.119 178.646 176.600 -0.123 0.000 1.052 107 K CA 2.590 58.747 56.287 -0.216 0.000 0.937 107 K CB -0.285 31.690 32.500 -0.875 0.000 0.719 107 K HN 0.737 nan 8.250 nan 0.000 0.446 108 E N 0.146 120.253 120.200 -0.155 0.000 2.268 108 E HA -0.095 4.266 4.350 0.017 0.000 0.195 108 E C 1.622 178.185 176.600 -0.063 0.000 0.995 108 E CA 1.150 57.489 56.400 -0.102 0.000 0.836 108 E CB -0.259 29.383 29.700 -0.097 0.000 0.763 108 E HN 0.401 nan 8.360 nan 0.000 0.491 109 A N 1.329 124.126 122.820 -0.039 0.000 1.898 109 A HA -0.044 4.287 4.320 0.017 0.000 0.216 109 A C 2.304 179.865 177.584 -0.038 0.000 1.181 109 A CA 1.345 53.362 52.037 -0.033 0.000 0.620 109 A CB -0.677 18.318 19.000 -0.008 0.000 0.819 109 A HN 0.300 nan 8.150 nan 0.000 0.442 110 I N -0.247 120.312 120.570 -0.018 0.000 2.163 110 I HA -0.240 3.940 4.170 0.017 0.000 0.243 110 I C 2.110 178.192 176.117 -0.058 0.000 1.085 110 I CA 0.798 62.079 61.300 -0.032 0.000 1.347 110 I CB -0.279 37.722 38.000 0.002 0.000 1.044 110 I HN 0.201 nan 8.210 nan 0.000 0.408 111 L N 0.532 121.721 121.223 -0.056 0.000 2.127 111 L HA -0.204 4.146 4.340 0.017 0.000 0.211 111 L C 1.699 178.526 176.870 -0.073 0.000 1.089 111 L CA 1.791 56.587 54.840 -0.072 0.000 0.757 111 L CB -1.476 40.540 42.059 -0.072 0.000 0.899 111 L HN 0.350 nan 8.230 nan 0.000 0.434 112 N N -0.262 118.398 118.700 -0.067 0.000 2.322 112 N HA -0.022 4.729 4.740 0.017 0.000 0.194 112 N C 0.072 175.540 175.510 -0.071 0.000 1.126 112 N CA 0.180 53.189 53.050 -0.067 0.000 0.845 112 N CB 0.102 38.548 38.487 -0.067 0.000 0.976 112 N HN 0.246 nan 8.380 nan 0.000 0.475 113 D N -0.424 119.935 120.400 -0.069 0.000 3.079 113 D HA -0.201 4.450 4.640 0.017 0.000 0.214 113 D C 0.389 176.639 176.300 -0.085 0.000 1.145 113 D CA 0.693 54.655 54.000 -0.062 0.000 0.958 113 D CB -0.928 39.839 40.800 -0.054 0.000 1.117 113 D HN 0.486 nan 8.370 nan 0.000 0.416 114 E N -0.062 120.082 120.200 -0.093 0.000 2.274 114 E HA 0.057 4.417 4.350 0.017 0.000 0.194 114 E C 0.890 177.419 176.600 -0.118 0.000 0.996 114 E CA 0.657 56.983 56.400 -0.123 0.000 0.840 114 E CB 0.491 30.127 29.700 -0.107 0.000 0.772 114 E HN 0.431 nan 8.360 nan 0.000 0.491 115 I N 1.134 121.660 120.570 -0.072 0.000 2.439 115 I HA 0.102 4.282 4.170 0.017 0.000 0.283 115 I C -0.799 175.309 176.117 -0.015 0.000 1.023 115 I CA -1.084 60.192 61.300 -0.040 0.000 1.100 115 I CB 1.159 39.151 38.000 -0.012 0.000 1.238 115 I HN -0.026 nan 8.210 nan 0.000 0.445 116 Y N 7.074 127.307 120.300 -0.112 0.000 2.620 116 Y HA 0.184 4.743 4.550 0.016 0.000 0.330 116 Y C -0.230 175.629 175.900 -0.068 0.000 1.186 116 Y CA -0.067 57.974 58.100 -0.097 0.000 1.467 116 Y CB 0.727 39.124 38.460 -0.106 0.000 1.262 116 Y HN 0.637 nan 8.280 nan 0.000 0.550 117 C N 10.941 129.750 119.300 -0.819 0.000 2.505 117 C HA 0.527 4.997 4.460 0.017 0.000 0.342 117 C C -2.555 171.908 174.990 -0.878 0.000 1.121 117 C CA -1.963 56.618 59.018 -0.728 0.000 1.306 117 C CB 0.423 27.948 27.740 -0.358 0.000 1.897 117 C HN 0.834 nan 8.230 nan 0.000 0.446 118 P HA 0.227 nan 4.420 nan 0.000 0.271 118 P C -2.355 174.834 177.300 -0.184 0.000 1.233 118 P CA -0.644 62.244 63.100 -0.353 0.000 0.789 118 P CB 0.349 31.973 31.700 -0.126 0.000 0.951 119 P HA -0.079 nan 4.420 nan 0.000 0.217 119 P C 1.503 178.805 177.300 0.003 0.000 1.154 119 P CA 1.428 64.498 63.100 -0.050 0.000 0.841 119 P CB 0.009 31.697 31.700 -0.020 0.000 0.788 120 E N -0.525 119.704 120.200 0.048 0.000 2.077 120 E HA -0.116 4.245 4.350 0.017 0.000 0.193 120 E C 1.996 178.626 176.600 0.050 0.000 0.989 120 E CA 1.483 57.941 56.400 0.096 0.000 0.800 120 E CB -1.268 28.501 29.700 0.114 0.000 0.746 120 E HN 0.220 nan 8.360 nan 0.000 0.452 121 T N 1.310 115.848 114.554 -0.026 0.000 2.788 121 T HA -0.130 4.230 4.350 0.017 0.000 0.268 121 T C 1.920 176.539 174.700 -0.135 0.000 1.044 121 T CA 1.447 63.490 62.100 -0.095 0.000 1.139 121 T CB -0.200 68.590 68.868 -0.130 0.000 0.867 121 T HN 0.274 nan 8.240 nan 0.000 0.454 122 A N 0.936 123.676 122.820 -0.133 0.000 1.902 122 A HA -0.057 4.274 4.320 0.017 0.000 0.217 122 A C 2.581 180.106 177.584 -0.099 0.000 1.181 122 A CA 1.418 53.365 52.037 -0.151 0.000 0.623 122 A CB -0.987 17.898 19.000 -0.192 0.000 0.818 122 A HN 0.363 nan 8.150 nan 0.000 0.443 123 V N -0.223 119.676 119.914 -0.026 0.000 2.261 123 V HA -0.236 3.894 4.120 0.017 0.000 0.246 123 V C 2.503 178.593 176.094 -0.007 0.000 1.047 123 V CA 1.964 64.305 62.300 0.069 0.000 1.015 123 V CB -0.887 31.090 31.823 0.256 0.000 0.642 123 V HN 0.612 nan 8.190 nan 0.000 0.446 124 L N -0.312 120.807 121.223 -0.173 0.000 2.012 124 L HA -0.177 4.173 4.340 0.017 0.000 0.210 124 L C 2.239 178.959 176.870 -0.251 0.000 1.073 124 L CA 1.871 56.378 54.840 -0.555 0.000 0.748 124 L CB -0.569 41.076 42.059 -0.690 0.000 0.891 124 L HN 0.195 nan 8.230 nan 0.000 0.431 125 L N -0.566 120.571 121.223 -0.144 0.000 2.013 125 L HA -0.276 4.074 4.340 0.017 0.000 0.212 125 L C 2.694 179.654 176.870 0.150 0.000 1.073 125 L CA 1.518 56.291 54.840 -0.111 0.000 0.753 125 L CB -0.925 40.919 42.059 -0.358 0.000 0.890 125 L HN 0.459 nan 8.230 nan 0.000 0.432 126 A N -0.051 122.813 122.820 0.073 0.000 1.902 126 A HA -0.233 4.097 4.320 0.017 0.000 0.217 126 A C 2.501 180.139 177.584 0.090 0.000 1.181 126 A CA 2.051 54.154 52.037 0.110 0.000 0.623 126 A CB -0.730 18.292 19.000 0.036 0.000 0.818 126 A HN 0.571 nan 8.150 nan 0.000 0.443 127 S N -1.123 114.590 115.700 0.023 0.000 2.370 127 S HA -0.252 4.228 4.470 0.017 0.000 0.226 127 S C 1.899 176.389 174.600 -0.184 0.000 1.033 127 S CA 1.518 59.716 58.200 -0.003 0.000 1.011 127 S CB -1.031 62.257 63.200 0.147 0.000 0.852 127 S HN 0.610 nan 8.310 nan 0.000 0.457 128 Y N 2.341 122.531 120.300 -0.182 0.000 2.128 128 Y HA -0.151 4.409 4.550 0.018 0.000 0.284 128 Y C 3.104 179.017 175.900 0.021 0.000 1.154 128 Y CA 1.019 59.004 58.100 -0.192 0.000 1.149 128 Y CB -0.723 37.728 38.460 -0.015 0.000 0.976 128 Y HN 0.418 nan 8.280 nan 0.000 0.505 129 A N -0.415 122.622 122.820 0.362 0.000 1.883 129 A HA -0.190 4.141 4.320 0.017 0.000 0.217 129 A C 2.375 180.053 177.584 0.156 0.000 1.186 129 A CA 1.966 54.184 52.037 0.301 0.000 0.624 129 A CB -1.280 17.875 19.000 0.258 0.000 0.822 129 A HN 0.258 nan 8.150 nan 0.000 0.444 130 V N 0.002 119.963 119.914 0.079 0.000 2.282 130 V HA -0.340 3.791 4.120 0.017 0.000 0.249 130 V C 2.815 178.889 176.094 -0.034 0.000 1.057 130 V CA 2.603 64.907 62.300 0.006 0.000 1.032 130 V CB -0.779 30.922 31.823 -0.205 0.000 0.645 130 V HN 0.779 nan 8.190 nan 0.000 0.447 131 Q N 0.637 120.396 119.800 -0.069 0.000 2.096 131 Q HA -0.147 4.203 4.340 0.017 0.000 0.204 131 Q C 1.952 178.026 176.000 0.122 0.000 0.982 131 Q CA 2.280 58.160 55.803 0.129 0.000 0.850 131 Q CB -0.587 28.235 28.738 0.140 0.000 0.901 131 Q HN 0.610 nan 8.270 nan 0.000 0.422 132 A N -0.240 122.612 122.820 0.053 0.000 2.209 132 A HA -0.062 4.269 4.320 0.017 0.000 0.212 132 A C 1.865 179.435 177.584 -0.024 0.000 1.158 132 A CA 1.228 53.248 52.037 -0.028 0.000 0.742 132 A CB -0.355 18.533 19.000 -0.187 0.000 0.790 132 A HN 0.390 nan 8.150 nan 0.000 0.472 133 K N -2.033 118.380 120.400 0.021 0.000 2.240 133 K HA 0.088 4.418 4.320 0.017 0.000 0.202 133 K C 0.989 177.507 176.600 -0.136 0.000 1.053 133 K CA 0.499 56.730 56.287 -0.093 0.000 0.973 133 K CB 0.028 32.431 32.500 -0.161 0.000 0.924 133 K HN 0.394 nan 8.250 nan 0.000 0.477 134 Y N 0.688 121.036 120.300 0.080 0.000 2.462 134 Y HA 0.241 4.802 4.550 0.019 0.000 0.261 134 Y C 1.110 177.128 175.900 0.197 0.000 1.146 134 Y CA 0.394 58.588 58.100 0.157 0.000 1.283 134 Y CB 0.863 39.416 38.460 0.155 0.000 1.090 134 Y HN 0.426 nan 8.280 nan 0.000 0.526 135 G N 0.443 109.416 108.800 0.288 0.000 2.562 135 G HA2 -0.284 3.686 3.960 0.017 0.000 0.250 135 G HA3 -0.284 3.686 3.960 0.017 0.000 0.250 135 G C -0.840 174.259 174.900 0.330 0.000 1.269 135 G CA -0.400 44.847 45.100 0.245 0.000 0.919 135 G HN 0.158 nan 8.290 nan 0.000 0.574 136 D N -0.229 120.313 120.400 0.237 0.000 2.449 136 D HA 0.376 5.027 4.640 0.017 0.000 0.236 136 D C 0.502 176.899 176.300 0.162 0.000 1.149 136 D CA 0.299 54.410 54.000 0.184 0.000 0.878 136 D CB 0.221 41.094 40.800 0.121 0.000 1.198 136 D HN 0.560 nan 8.370 nan 0.000 0.446 137 Y N 2.139 122.304 120.300 -0.226 0.000 2.425 137 Y HA 0.127 4.687 4.550 0.016 0.000 0.331 137 Y C -0.064 175.851 175.900 0.024 0.000 1.157 137 Y CA 0.074 57.978 58.100 -0.326 0.000 1.372 137 Y CB 0.420 38.514 38.460 -0.610 0.000 1.253 137 Y HN 0.181 nan 8.280 nan 0.000 0.536 138 N N 6.273 124.651 118.700 -0.537 0.000 2.504 138 N HA 0.101 4.851 4.740 0.017 0.000 0.280 138 N C 0.421 175.443 175.510 -0.814 0.000 1.052 138 N CA -0.435 52.290 53.050 -0.542 0.000 0.887 138 N CB 1.454 39.728 38.487 -0.356 0.000 1.323 138 N HN 0.948 nan 8.380 nan 0.000 0.509 139 K N 2.691 122.753 120.400 -0.563 0.000 2.077 139 K HA -0.200 4.130 4.320 0.017 0.000 0.213 139 K C 0.756 177.221 176.600 -0.224 0.000 1.051 139 K CA 1.627 57.760 56.287 -0.257 0.000 0.929 139 K CB 0.259 32.750 32.500 -0.015 0.000 0.715 139 K HN 0.534 nan 8.250 nan 0.000 0.451 140 E N 0.317 120.387 120.200 -0.216 0.000 2.031 140 E HA -0.192 4.168 4.350 0.017 0.000 0.193 140 E C 2.222 178.682 176.600 -0.232 0.000 0.994 140 E CA 1.312 57.608 56.400 -0.173 0.000 0.800 140 E CB -0.253 29.361 29.700 -0.143 0.000 0.752 140 E HN 0.346 nan 8.360 nan 0.000 0.447 141 I N 0.914 121.254 120.570 -0.383 0.000 2.277 141 I HA -0.163 4.017 4.170 0.017 0.000 0.243 141 I C 1.319 177.123 176.117 -0.523 0.000 1.094 141 I CA 0.996 62.010 61.300 -0.477 0.000 1.393 141 I CB -0.347 37.274 38.000 -0.632 0.000 1.078 141 I HN 0.067 nan 8.210 nan 0.000 0.417 142 H N 2.449 121.266 119.070 -0.423 0.000 2.745 142 H HA 0.273 4.839 4.556 0.017 0.000 0.235 142 H C 0.113 175.254 175.328 -0.311 0.000 1.815 142 H CA -0.225 55.471 56.048 -0.586 0.000 1.321 142 H CB -0.508 28.413 29.762 -1.402 0.000 1.716 142 H HN 0.277 nan 8.280 nan 0.000 0.546 143 K N 1.850 122.239 120.400 -0.018 0.000 2.234 143 K HA 0.110 4.441 4.320 0.017 0.000 0.251 143 K C -2.205 174.525 176.600 0.217 0.000 1.011 143 K CA -1.447 54.885 56.287 0.075 0.000 0.889 143 K CB -0.070 32.457 32.500 0.045 0.000 1.011 143 K HN 0.221 nan 8.250 nan 0.000 0.505 144 P HA -0.073 nan 4.420 nan 0.000 0.266 144 P C 0.217 177.634 177.300 0.194 0.000 1.193 144 P CA 0.759 63.987 63.100 0.213 0.000 0.770 144 P CB 0.293 32.069 31.700 0.128 0.000 0.836 145 G N 1.984 110.881 108.800 0.161 0.000 2.160 145 G HA2 -0.316 3.655 3.960 0.017 0.000 0.251 145 G HA3 -0.316 3.655 3.960 0.017 0.000 0.251 145 G C 0.560 175.510 174.900 0.083 0.000 1.008 145 G CA 0.517 45.662 45.100 0.076 0.000 0.724 145 G HN 0.699 nan 8.290 nan 0.000 0.514 146 Y N -1.269 119.063 120.300 0.053 0.000 2.616 146 Y HA 0.542 5.105 4.550 0.021 0.000 0.296 146 Y C 1.733 177.624 175.900 -0.014 0.000 1.154 146 Y CA 0.528 58.650 58.100 0.037 0.000 1.325 146 Y CB 0.135 38.626 38.460 0.052 0.000 1.007 146 Y HN 0.243 nan 8.280 nan 0.000 0.542 147 L N 0.724 121.611 121.223 -0.560 0.000 2.965 147 L HA 0.450 4.800 4.340 0.017 0.000 0.254 147 L C 1.873 178.656 176.870 -0.145 0.000 1.220 147 L CA 0.154 54.743 54.840 -0.419 0.000 1.023 147 L CB 0.103 41.813 42.059 -0.582 0.000 1.355 147 L HN 0.359 nan 8.230 nan 0.000 0.545 148 A N -0.066 122.717 122.820 -0.062 0.000 2.119 148 A HA -0.040 4.291 4.320 0.017 0.000 0.217 148 A C 1.486 179.078 177.584 0.012 0.000 1.153 148 A CA 1.012 53.044 52.037 -0.009 0.000 0.692 148 A CB -0.154 18.857 19.000 0.018 0.000 0.799 148 A HN 0.424 nan 8.150 nan 0.000 0.458 149 N N 0.494 119.211 118.700 0.030 0.000 2.234 149 N HA 0.119 4.869 4.740 0.017 0.000 0.227 149 N C -1.232 174.307 175.510 0.048 0.000 1.151 149 N CA 0.087 53.164 53.050 0.045 0.000 0.865 149 N CB 0.462 38.989 38.487 0.067 0.000 1.066 149 N HN 0.432 nan 8.380 nan 0.000 0.515 150 D N 0.016 120.437 120.400 0.034 0.000 2.269 150 D HA 0.249 4.900 4.640 0.017 0.000 0.244 150 D C -0.010 176.288 176.300 -0.002 0.000 0.992 150 D CA -0.464 53.556 54.000 0.034 0.000 0.894 150 D CB 2.000 42.838 40.800 0.064 0.000 1.248 150 D HN -0.101 nan 8.370 nan 0.000 0.468 151 R N 2.180 122.673 120.500 -0.011 0.000 2.215 151 R HA 0.386 4.736 4.340 0.017 0.000 0.336 151 R C -0.275 175.997 176.300 -0.046 0.000 0.996 151 R CA -0.211 55.868 56.100 -0.036 0.000 0.847 151 R CB 0.146 30.423 30.300 -0.038 0.000 1.127 151 R HN 0.538 nan 8.270 nan 0.000 0.465 152 L N 3.585 124.767 121.223 -0.069 0.000 2.515 152 L HA 0.280 4.630 4.340 0.017 0.000 0.202 152 L C 0.142 176.945 176.870 -0.112 0.000 1.056 152 L CA -0.174 54.625 54.840 -0.068 0.000 0.847 152 L CB -0.025 41.999 42.059 -0.057 0.000 1.131 152 L HN 0.425 nan 8.230 nan 0.000 0.484 153 L N 0.214 121.315 121.223 -0.203 0.000 2.352 153 L HA 0.484 4.835 4.340 0.017 0.000 0.269 153 L C -2.171 174.561 176.870 -0.230 0.000 1.034 153 L CA -1.795 52.874 54.840 -0.286 0.000 0.806 153 L CB 0.190 41.913 42.059 -0.561 0.000 1.244 153 L HN -0.215 nan 8.230 nan 0.000 0.447 154 P HA 0.130 nan 4.420 nan 0.000 0.274 154 P C 0.236 177.445 177.300 -0.151 0.000 1.260 154 P CA -0.309 62.700 63.100 -0.152 0.000 0.793 154 P CB 0.808 32.426 31.700 -0.136 0.000 1.048 155 Q N 1.262 121.002 119.800 -0.100 0.000 2.020 155 Q HA -0.149 4.201 4.340 0.017 0.000 0.198 155 Q C 2.076 178.046 176.000 -0.049 0.000 0.974 155 Q CA 1.536 57.294 55.803 -0.076 0.000 0.829 155 Q CB -0.786 27.921 28.738 -0.051 0.000 0.894 155 Q HN 0.229 nan 8.270 nan 0.000 0.433 156 R N 0.081 120.566 120.500 -0.025 0.000 2.226 156 R HA -0.135 4.215 4.340 0.017 0.000 0.246 156 R C 1.468 177.796 176.300 0.048 0.000 1.161 156 R CA 1.638 57.751 56.100 0.021 0.000 0.997 156 R CB -0.679 29.650 30.300 0.049 0.000 0.870 156 R HN 0.315 nan 8.270 nan 0.000 0.465 157 V N 1.187 121.090 119.914 -0.018 0.000 2.331 157 V HA -0.136 3.994 4.120 0.017 0.000 0.242 157 V C 2.562 178.658 176.094 0.004 0.000 1.034 157 V CA 1.289 63.574 62.300 -0.025 0.000 1.027 157 V CB -0.308 31.382 31.823 -0.222 0.000 0.667 157 V HN 0.181 nan 8.190 nan 0.000 0.457 158 L N -0.145 120.989 121.223 -0.148 0.000 2.079 158 L HA -0.221 4.129 4.340 0.017 0.000 0.210 158 L C 2.473 179.431 176.870 0.147 0.000 1.081 158 L CA 1.761 56.572 54.840 -0.049 0.000 0.752 158 L CB -0.637 41.342 42.059 -0.133 0.000 0.896 158 L HN 0.386 nan 8.230 nan 0.000 0.433 159 E N 0.095 120.349 120.200 0.089 0.000 2.017 159 E HA -0.280 4.081 4.350 0.017 0.000 0.193 159 E C 2.064 178.741 176.600 0.128 0.000 0.997 159 E CA 1.499 57.955 56.400 0.093 0.000 0.804 159 E CB -0.165 29.566 29.700 0.051 0.000 0.757 159 E HN 0.607 nan 8.360 nan 0.000 0.448 160 Q N 0.339 120.234 119.800 0.158 0.000 2.515 160 Q HA -0.037 4.313 4.340 0.017 0.000 0.212 160 Q C -0.205 175.783 176.000 -0.020 0.000 0.970 160 Q CA 0.701 56.556 55.803 0.086 0.000 0.941 160 Q CB 0.039 28.822 28.738 0.075 0.000 0.998 160 Q HN 0.295 nan 8.270 nan 0.000 0.518 161 H N -0.176 118.998 119.070 0.174 0.000 2.855 161 H HA 0.430 4.992 4.556 0.010 0.000 0.363 161 H C -0.934 174.488 175.328 0.157 0.000 1.185 161 H CA -0.993 55.169 56.048 0.190 0.000 1.174 161 H CB 1.554 31.517 29.762 0.335 0.000 1.857 161 H HN -0.064 nan 8.280 nan 0.000 0.565 162 K N 1.782 122.303 120.400 0.202 0.000 2.901 162 K HA 0.335 4.665 4.320 0.017 0.000 0.199 162 K C -0.983 175.632 176.600 0.025 0.000 1.140 162 K CA -0.050 56.297 56.287 0.101 0.000 1.030 162 K CB 0.296 32.822 32.500 0.043 0.000 1.437 162 K HN 0.244 nan 8.250 nan 0.000 0.552 163 L N 1.157 122.390 121.223 0.017 0.000 2.346 163 L HA 0.304 4.654 4.340 0.017 0.000 0.276 163 L C 0.830 177.668 176.870 -0.054 0.000 1.006 163 L CA -0.886 53.822 54.840 -0.220 0.000 0.817 163 L CB 1.952 43.478 42.059 -0.888 0.000 1.272 163 L HN 0.322 nan 8.230 nan 0.000 0.421 164 T N -1.413 113.103 114.554 -0.065 0.000 2.855 164 T HA 0.028 4.388 4.350 0.017 0.000 0.314 164 T C 1.065 175.829 174.700 0.108 0.000 1.077 164 T CA -0.182 61.935 62.100 0.028 0.000 1.095 164 T CB 1.011 69.880 68.868 0.001 0.000 0.987 164 T HN 0.699 nan 8.240 nan 0.000 0.546 165 K N 0.711 121.201 120.400 0.150 0.000 2.044 165 K HA -0.195 4.135 4.320 0.017 0.000 0.210 165 K C 2.048 178.735 176.600 0.144 0.000 1.049 165 K CA 2.154 58.554 56.287 0.187 0.000 0.927 165 K CB -0.237 32.328 32.500 0.108 0.000 0.713 165 K HN 0.741 nan 8.250 nan 0.000 0.443 166 E N 0.488 120.732 120.200 0.073 0.000 2.204 166 E HA -0.165 4.195 4.350 0.017 0.000 0.195 166 E C 1.967 178.582 176.600 0.024 0.000 0.990 166 E CA 1.064 57.490 56.400 0.043 0.000 0.821 166 E CB 0.007 29.722 29.700 0.026 0.000 0.750 166 E HN 0.373 nan 8.360 nan 0.000 0.477 167 Q N -1.153 118.637 119.800 -0.017 0.000 2.083 167 Q HA -0.093 4.257 4.340 0.017 0.000 0.198 167 Q C 1.756 177.688 176.000 -0.113 0.000 0.969 167 Q CA 1.034 56.766 55.803 -0.117 0.000 0.838 167 Q CB -0.188 28.406 28.738 -0.240 0.000 0.900 167 Q HN 0.415 nan 8.270 nan 0.000 0.436 168 W N 1.482 122.771 121.300 -0.019 0.000 2.355 168 W HA -0.169 4.496 4.660 0.008 0.000 0.309 168 W C 2.047 178.550 176.519 -0.026 0.000 1.206 168 W CA 0.888 58.218 57.345 -0.024 0.000 1.284 168 W CB 0.055 29.499 29.460 -0.027 0.000 1.145 168 W HN 0.202 nan 8.180 nan 0.000 0.502 169 E N -0.007 120.307 120.200 0.189 0.000 2.077 169 E HA -0.257 4.103 4.350 0.017 0.000 0.193 169 E C 1.994 178.625 176.600 0.052 0.000 0.989 169 E CA 1.231 57.669 56.400 0.063 0.000 0.800 169 E CB -0.433 29.259 29.700 -0.012 0.000 0.746 169 E HN 0.257 nan 8.360 nan 0.000 0.452 170 E N 0.982 121.208 120.200 0.044 0.000 2.118 170 E HA -0.223 4.137 4.350 0.017 0.000 0.195 170 E C 2.083 178.694 176.600 0.019 0.000 0.992 170 E CA 0.961 57.375 56.400 0.025 0.000 0.804 170 E CB 0.167 29.862 29.700 -0.008 0.000 0.741 170 E HN 0.124 nan 8.360 nan 0.000 0.458 171 R N 0.353 120.877 120.500 0.039 0.000 2.055 171 R HA -0.069 4.281 4.340 0.017 0.000 0.228 171 R C 2.497 178.877 176.300 0.134 0.000 1.143 171 R CA 0.820 56.953 56.100 0.055 0.000 0.945 171 R CB -0.767 29.588 30.300 0.092 0.000 0.841 171 R HN 0.280 nan 8.270 nan 0.000 0.429 172 I N 1.432 122.114 120.570 0.187 0.000 2.236 172 I HA -0.316 3.865 4.170 0.017 0.000 0.249 172 I C 2.508 178.752 176.117 0.212 0.000 1.102 172 I CA 1.460 62.883 61.300 0.206 0.000 1.365 172 I CB -1.078 36.993 38.000 0.118 0.000 1.051 172 I HN 0.333 nan 8.210 nan 0.000 0.420 173 Q N 1.053 120.943 119.800 0.150 0.000 2.079 173 Q HA -0.177 4.173 4.340 0.017 0.000 0.200 173 Q C 2.018 178.035 176.000 0.027 0.000 0.974 173 Q CA 1.310 57.211 55.803 0.164 0.000 0.840 173 Q CB 0.099 28.930 28.738 0.156 0.000 0.898 173 Q HN 0.517 nan 8.270 nan 0.000 0.430 174 N N -0.118 118.564 118.700 -0.031 0.000 2.104 174 N HA -0.201 4.549 4.740 0.017 0.000 0.190 174 N C 1.311 176.745 175.510 -0.127 0.000 1.024 174 N CA 1.331 54.292 53.050 -0.148 0.000 0.853 174 N CB -0.522 37.836 38.487 -0.216 0.000 1.008 174 N HN 0.399 nan 8.380 nan 0.000 0.424 175 W N 1.175 122.447 121.300 -0.048 0.000 2.378 175 W HA -0.121 4.547 4.660 0.014 0.000 0.313 175 W C 2.588 179.115 176.519 0.013 0.000 1.197 175 W CA 1.057 58.358 57.345 -0.073 0.000 1.304 175 W CB -0.632 28.835 29.460 0.011 0.000 1.148 175 W HN 0.307 nan 8.180 nan 0.000 0.494 176 H N 0.475 119.751 119.070 0.343 0.000 2.292 176 H HA -0.273 4.293 4.556 0.016 0.000 0.292 176 H C 1.956 177.398 175.328 0.189 0.000 1.100 176 H CA 2.179 58.424 56.048 0.329 0.000 1.238 176 H CB -0.121 29.765 29.762 0.206 0.000 1.355 176 H HN 0.236 nan 8.280 nan 0.000 0.484 177 E N 0.121 120.267 120.200 -0.090 0.000 2.070 177 E HA -0.195 4.166 4.350 0.017 0.000 0.197 177 E C 2.157 178.700 176.600 -0.096 0.000 1.004 177 E CA 1.492 57.742 56.400 -0.250 0.000 0.805 177 E CB -0.054 29.423 29.700 -0.372 0.000 0.744 177 E HN 0.704 nan 8.360 nan 0.000 0.451 178 E N 0.110 120.254 120.200 -0.094 0.000 2.338 178 E HA -0.136 4.225 4.350 0.017 0.000 0.197 178 E C 1.488 178.043 176.600 -0.074 0.000 1.007 178 E CA 0.502 56.844 56.400 -0.097 0.000 0.849 178 E CB -0.086 29.542 29.700 -0.120 0.000 0.774 178 E HN 0.437 nan 8.360 nan 0.000 0.506 179 H N 0.856 119.989 119.070 0.105 0.000 2.553 179 H HA 0.040 4.606 4.556 0.016 0.000 0.269 179 H C 0.765 176.156 175.328 0.106 0.000 1.011 179 H CA 0.147 56.261 56.048 0.110 0.000 1.150 179 H CB -0.294 29.540 29.762 0.120 0.000 1.339 179 H HN 0.061 nan 8.280 nan 0.000 0.604 180 R N 0.787 121.373 120.500 0.144 0.000 2.500 180 R HA -0.041 4.309 4.340 0.017 0.000 0.281 180 R C 0.785 177.155 176.300 0.116 0.000 0.953 180 R CA 1.238 57.404 56.100 0.110 0.000 1.108 180 R CB -0.039 30.300 30.300 0.066 0.000 0.901 180 R HN 0.564 nan 8.270 nan 0.000 0.410 181 G N 3.426 112.294 108.800 0.115 0.000 2.157 181 G HA2 -0.294 3.676 3.960 0.017 0.000 0.239 181 G HA3 -0.294 3.676 3.960 0.017 0.000 0.239 181 G C -0.000 174.963 174.900 0.105 0.000 0.982 181 G CA 0.216 45.374 45.100 0.096 0.000 0.650 181 G HN 0.612 nan 8.290 nan 0.000 0.527 182 M N 1.713 121.396 119.600 0.137 0.000 2.157 182 M HA 0.653 5.143 4.480 0.017 0.000 0.354 182 M C 0.616 176.979 176.300 0.105 0.000 1.170 182 M CA -0.760 54.622 55.300 0.136 0.000 1.060 182 M CB 0.476 33.196 32.600 0.200 0.000 1.615 182 M HN 0.113 nan 8.290 nan 0.000 0.460 183 L N 5.691 126.958 121.223 0.072 0.000 2.540 183 L HA 0.032 4.383 4.340 0.017 0.000 0.276 183 L C 1.521 178.406 176.870 0.024 0.000 1.212 183 L CA -0.405 54.461 54.840 0.044 0.000 0.893 183 L CB 0.141 42.216 42.059 0.027 0.000 1.138 183 L HN 0.841 nan 8.230 nan 0.000 0.491 184 R N 2.667 123.174 120.500 0.013 0.000 2.134 184 R HA -0.251 4.099 4.340 0.017 0.000 0.248 184 R C 1.736 177.984 176.300 -0.088 0.000 1.143 184 R CA 1.918 58.002 56.100 -0.027 0.000 0.957 184 R CB -0.374 29.909 30.300 -0.028 0.000 0.867 184 R HN 0.667 nan 8.270 nan 0.000 0.441 185 E N 0.480 120.638 120.200 -0.070 0.000 2.072 185 E HA -0.123 4.237 4.350 0.017 0.000 0.191 185 E C 1.705 178.248 176.600 -0.095 0.000 0.985 185 E CA 1.136 57.481 56.400 -0.092 0.000 0.801 185 E CB -0.197 29.473 29.700 -0.050 0.000 0.750 185 E HN 0.287 nan 8.360 nan 0.000 0.452 186 D N -0.025 120.344 120.400 -0.052 0.000 2.149 186 D HA -0.102 4.548 4.640 0.017 0.000 0.198 186 D C 1.886 178.143 176.300 -0.073 0.000 0.990 186 D CA 1.053 55.028 54.000 -0.041 0.000 0.839 186 D CB -0.276 40.528 40.800 0.005 0.000 0.948 186 D HN 0.026 nan 8.370 nan 0.000 0.460 187 S N 0.274 115.938 115.700 -0.061 0.000 2.368 187 S HA -0.112 4.368 4.470 0.017 0.000 0.225 187 S C 2.054 176.551 174.600 -0.172 0.000 1.030 187 S CA 0.864 59.034 58.200 -0.051 0.000 0.999 187 S CB -0.121 63.090 63.200 0.019 0.000 0.844 187 S HN 0.294 nan 8.310 nan 0.000 0.459 188 M N 0.110 119.513 119.600 -0.328 0.000 2.229 188 M HA -0.010 4.480 4.480 0.017 0.000 0.264 188 M C 2.060 178.282 176.300 -0.131 0.000 1.063 188 M CA 1.000 55.978 55.300 -0.536 0.000 1.114 188 M CB -0.292 31.797 32.600 -0.850 0.000 1.387 188 M HN 0.257 nan 8.290 nan 0.000 0.420 189 M N -0.026 119.500 119.600 -0.123 0.000 2.123 189 M HA -0.111 4.379 4.480 0.017 0.000 0.263 189 M C 2.030 178.259 176.300 -0.118 0.000 1.069 189 M CA 1.572 56.828 55.300 -0.073 0.000 1.133 189 M CB -1.068 31.492 32.600 -0.067 0.000 1.356 189 M HN 0.125 nan 8.290 nan 0.000 0.415 190 E N -0.455 119.607 120.200 -0.230 0.000 2.049 190 E HA -0.249 4.112 4.350 0.017 0.000 0.198 190 E C 1.951 178.268 176.600 -0.471 0.000 1.007 190 E CA 1.453 57.586 56.400 -0.446 0.000 0.809 190 E CB -0.908 28.310 29.700 -0.803 0.000 0.749 190 E HN 0.551 nan 8.360 nan 0.000 0.450 191 Y N 1.388 121.379 120.300 -0.515 0.000 1.997 191 Y HA -0.316 4.243 4.550 0.016 0.000 0.265 191 Y C 2.439 178.271 175.900 -0.115 0.000 1.193 191 Y CA 2.191 60.171 58.100 -0.200 0.000 1.106 191 Y CB -0.506 38.054 38.460 0.166 0.000 0.940 191 Y HN -0.017 nan 8.280 nan 0.000 0.494 192 L N -0.051 121.313 121.223 0.234 0.000 2.042 192 L HA -0.273 4.077 4.340 0.017 0.000 0.210 192 L C 2.423 179.214 176.870 -0.133 0.000 1.076 192 L CA 1.800 56.698 54.840 0.096 0.000 0.749 192 L CB -0.582 41.548 42.059 0.117 0.000 0.893 192 L HN 0.187 nan 8.230 nan 0.000 0.432 193 K N 0.017 120.330 120.400 -0.145 0.000 2.211 193 K HA -0.163 4.167 4.320 0.017 0.000 0.204 193 K C 1.965 178.443 176.600 -0.203 0.000 1.047 193 K CA 1.260 57.446 56.287 -0.170 0.000 0.935 193 K CB -0.126 32.287 32.500 -0.146 0.000 0.728 193 K HN 0.336 nan 8.250 nan 0.000 0.452 194 I N 0.076 120.500 120.570 -0.244 0.000 2.296 194 I HA -0.148 4.032 4.170 0.017 0.000 0.242 194 I C 2.435 178.377 176.117 -0.293 0.000 1.087 194 I CA 0.668 61.816 61.300 -0.252 0.000 1.393 194 I CB -0.354 37.478 38.000 -0.281 0.000 1.093 194 I HN 0.075 nan 8.210 nan 0.000 0.421 195 A N 1.399 124.014 122.820 -0.342 0.000 1.940 195 A HA -0.280 4.050 4.320 0.017 0.000 0.219 195 A C 2.192 179.457 177.584 -0.532 0.000 1.176 195 A CA 2.044 53.885 52.037 -0.327 0.000 0.631 195 A CB -0.929 17.971 19.000 -0.167 0.000 0.814 195 A HN 0.683 nan 8.150 nan 0.000 0.446 196 Q N -1.226 118.108 119.800 -0.777 0.000 2.541 196 Q HA -0.080 4.270 4.340 0.017 0.000 0.215 196 Q C 0.421 176.096 176.000 -0.541 0.000 0.977 196 Q CA 1.343 56.366 55.803 -1.300 0.000 0.934 196 Q CB -0.135 28.111 28.738 -0.820 0.000 0.988 196 Q HN 0.480 nan 8.270 nan 0.000 0.521 197 D N 0.465 120.680 120.400 -0.309 0.000 2.338 197 D HA 0.150 4.801 4.640 0.017 0.000 0.208 197 D C 0.245 176.509 176.300 -0.059 0.000 0.997 197 D CA 0.023 53.943 54.000 -0.133 0.000 0.880 197 D CB 0.280 41.013 40.800 -0.112 0.000 0.980 197 D HN 0.210 nan 8.370 nan 0.000 0.509 198 L N 1.560 122.737 121.223 -0.076 0.000 2.543 198 L HA -0.018 4.333 4.340 0.017 0.000 0.285 198 L C 1.621 178.537 176.870 0.077 0.000 1.236 198 L CA 0.199 55.037 54.840 -0.004 0.000 0.871 198 L CB 0.545 42.587 42.059 -0.029 0.000 1.121 198 L HN -0.043 nan 8.230 nan 0.000 0.501 199 E N 1.827 122.087 120.200 0.100 0.000 2.072 199 E HA -0.186 4.175 4.350 0.017 0.000 0.191 199 E C 1.950 178.628 176.600 0.130 0.000 0.985 199 E CA 1.192 57.666 56.400 0.124 0.000 0.801 199 E CB 0.033 29.816 29.700 0.139 0.000 0.750 199 E HN 0.618 nan 8.360 nan 0.000 0.452 200 M N 0.182 119.850 119.600 0.114 0.000 2.358 200 M HA -0.110 4.380 4.480 0.017 0.000 0.264 200 M C 0.768 177.084 176.300 0.027 0.000 1.064 200 M CA 0.615 55.968 55.300 0.089 0.000 1.093 200 M CB -0.735 31.878 32.600 0.022 0.000 1.401 200 M HN 0.099 nan 8.290 nan 0.000 0.440 201 Y N 2.222 122.464 120.300 -0.096 0.000 2.717 201 Y HA 0.253 4.813 4.550 0.017 0.000 0.330 201 Y C 1.207 176.908 175.900 -0.332 0.000 1.217 201 Y CA 0.658 58.636 58.100 -0.202 0.000 1.506 201 Y CB 0.147 38.522 38.460 -0.142 0.000 1.268 201 Y HN 0.546 nan 8.280 nan 0.000 0.561 202 G N 4.491 112.391 108.800 -1.500 0.000 2.393 202 G HA2 -0.177 3.793 3.960 0.017 0.000 0.299 202 G HA3 -0.177 3.793 3.960 0.017 0.000 0.299 202 G C -0.810 173.705 174.900 -0.642 0.000 0.990 202 G CA 0.479 44.599 45.100 -1.633 0.000 1.118 202 G HN 1.339 nan 8.290 nan 0.000 0.513 203 V N -0.171 119.461 119.914 -0.469 0.000 2.569 203 V HA 0.630 4.760 4.120 0.017 0.000 0.301 203 V C -0.500 175.320 176.094 -0.457 0.000 1.044 203 V CA -1.398 60.663 62.300 -0.398 0.000 0.874 203 V CB 1.569 33.127 31.823 -0.442 0.000 1.002 203 V HN 0.360 nan 8.190 nan 0.000 0.424 204 N N 6.255 124.777 118.700 -0.297 0.000 2.408 204 N HA 0.473 5.224 4.740 0.017 0.000 0.257 204 N C -1.389 173.939 175.510 -0.302 0.000 1.064 204 N CA -0.051 52.871 53.050 -0.213 0.000 0.952 204 N CB 0.590 39.104 38.487 0.044 0.000 1.093 204 N HN 0.658 nan 8.380 nan 0.000 0.490 205 Y N 1.683 121.790 120.300 -0.321 0.000 2.323 205 Y HA 0.507 5.068 4.550 0.018 0.000 0.331 205 Y C -0.411 175.361 175.900 -0.213 0.000 1.092 205 Y CA -0.528 57.447 58.100 -0.209 0.000 1.150 205 Y CB 0.759 38.901 38.460 -0.530 0.000 1.200 205 Y HN 0.359 nan 8.280 nan 0.000 0.472 206 F N 0.545 120.735 119.950 0.399 0.000 2.556 206 F HA 0.305 4.843 4.527 0.018 0.000 0.314 206 F C -0.016 175.985 175.800 0.335 0.000 1.106 206 F CA -1.384 56.824 58.000 0.345 0.000 0.911 206 F CB 1.701 40.792 39.000 0.152 0.000 1.190 206 F HN 0.395 nan 8.300 nan 0.000 0.448 207 E N 4.062 124.422 120.200 0.265 0.000 2.299 207 E HA 0.446 4.807 4.350 0.017 0.000 0.272 207 E C -0.700 175.875 176.600 -0.042 0.000 1.043 207 E CA -0.037 56.193 56.400 -0.283 0.000 0.895 207 E CB 0.588 30.074 29.700 -0.357 0.000 1.011 207 E HN 0.583 nan 8.360 nan 0.000 0.432 208 I N 0.374 120.893 120.570 -0.085 0.000 3.343 208 I HA 0.608 4.788 4.170 0.017 0.000 0.315 208 I C -1.276 174.876 176.117 0.057 0.000 1.153 208 I CA -1.205 60.133 61.300 0.062 0.000 0.952 208 I CB 2.207 40.248 38.000 0.069 0.000 1.287 208 I HN 0.194 nan 8.210 nan 0.000 0.472 209 K N 2.007 122.511 120.400 0.174 0.000 2.535 209 K HA 0.345 4.676 4.320 0.017 0.000 0.251 209 K C -1.497 175.265 176.600 0.269 0.000 0.942 209 K CA -0.842 55.538 56.287 0.155 0.000 0.798 209 K CB 1.924 34.485 32.500 0.103 0.000 1.267 209 K HN 0.791 nan 8.250 nan 0.000 0.434 210 N N 1.846 120.667 118.700 0.201 0.000 2.413 210 N HA 0.076 4.826 4.740 0.017 0.000 0.266 210 N C 0.802 176.426 175.510 0.189 0.000 1.238 210 N CA -0.473 52.689 53.050 0.186 0.000 0.972 210 N CB 0.654 39.217 38.487 0.126 0.000 1.210 210 N HN 0.622 nan 8.380 nan 0.000 0.547 211 K N 0.221 120.723 120.400 0.170 0.000 2.071 211 K HA -0.264 4.066 4.320 0.017 0.000 0.217 211 K C 1.083 177.708 176.600 0.043 0.000 1.054 211 K CA 1.463 57.839 56.287 0.149 0.000 0.937 211 K CB -0.447 32.109 32.500 0.094 0.000 0.719 211 K HN 0.406 nan 8.250 nan 0.000 0.454 212 K N -0.009 120.415 120.400 0.040 0.000 2.147 212 K HA -0.077 4.253 4.320 0.017 0.000 0.205 212 K C 1.557 178.153 176.600 -0.006 0.000 1.049 212 K CA 1.341 57.637 56.287 0.015 0.000 0.936 212 K CB -0.477 32.040 32.500 0.027 0.000 0.722 212 K HN 0.715 nan 8.250 nan 0.000 0.446 213 G N 1.832 110.635 108.800 0.005 0.000 2.145 213 G HA2 -0.198 3.773 3.960 0.017 0.000 0.176 213 G HA3 -0.198 3.773 3.960 0.017 0.000 0.176 213 G C -0.055 174.837 174.900 -0.014 0.000 1.013 213 G CA 0.170 45.258 45.100 -0.019 0.000 0.689 213 G HN 0.309 nan 8.290 nan 0.000 0.506 214 T N -0.226 114.336 114.554 0.013 0.000 2.771 214 T HA 0.583 4.944 4.350 0.017 0.000 0.291 214 T C 0.051 174.748 174.700 -0.004 0.000 0.954 214 T CA -0.713 61.388 62.100 0.002 0.000 1.045 214 T CB 2.212 71.097 68.868 0.028 0.000 0.917 214 T HN 0.201 nan 8.240 nan 0.000 0.484 215 E N 3.056 123.208 120.200 -0.081 0.000 2.406 215 E HA 0.194 4.555 4.350 0.017 0.000 0.258 215 E C -0.262 176.332 176.600 -0.010 0.000 1.043 215 E CA 0.250 56.561 56.400 -0.148 0.000 0.929 215 E CB 0.439 29.829 29.700 -0.517 0.000 0.969 215 E HN 0.589 nan 8.360 nan 0.000 0.462 216 L N 2.159 123.378 121.223 -0.007 0.000 2.303 216 L HA 0.528 4.878 4.340 0.017 0.000 0.256 216 L C -0.728 176.074 176.870 -0.114 0.000 1.034 216 L CA -1.081 53.781 54.840 0.038 0.000 0.832 216 L CB 1.505 43.639 42.059 0.125 0.000 1.403 216 L HN 0.455 nan 8.230 nan 0.000 0.419 217 W N 1.848 123.256 121.300 0.181 0.000 2.529 217 W HA 0.526 5.197 4.660 0.018 0.000 0.321 217 W C -0.575 176.059 176.519 0.191 0.000 1.047 217 W CA -0.451 56.999 57.345 0.176 0.000 1.216 217 W CB 1.516 31.077 29.460 0.169 0.000 1.357 217 W HN 0.052 nan 8.180 nan 0.000 0.489 218 L N 3.978 125.408 121.223 0.345 0.000 2.275 218 L HA 0.715 5.065 4.340 0.017 0.000 0.288 218 L C 0.043 177.043 176.870 0.217 0.000 1.046 218 L CA -0.024 54.881 54.840 0.108 0.000 0.805 218 L CB 0.713 42.590 42.059 -0.303 0.000 1.193 218 L HN 0.605 nan 8.230 nan 0.000 0.426 219 G N 5.091 114.000 108.800 0.182 0.000 2.437 219 G HA2 0.528 4.499 3.960 0.017 0.000 0.315 219 G HA3 0.528 4.499 3.960 0.017 0.000 0.315 219 G C -0.983 173.899 174.900 -0.030 0.000 1.210 219 G CA -0.294 44.804 45.100 -0.004 0.000 0.943 219 G HN 0.447 nan 8.290 nan 0.000 0.471 220 V N 2.973 122.878 119.914 -0.014 0.000 2.398 220 V HA 0.606 4.737 4.120 0.017 0.000 0.286 220 V C -0.202 175.914 176.094 0.036 0.000 1.026 220 V CA -0.559 61.766 62.300 0.043 0.000 0.868 220 V CB 1.058 32.986 31.823 0.175 0.000 0.982 220 V HN 1.007 nan 8.190 nan 0.000 0.443 221 D N 3.403 123.840 120.400 0.062 0.000 2.798 221 D HA 0.631 5.282 4.640 0.017 0.000 0.308 221 D C 0.940 177.405 176.300 0.275 0.000 1.187 221 D CA -0.086 53.976 54.000 0.102 0.000 1.033 221 D CB 1.427 42.226 40.800 -0.000 0.000 1.445 221 D HN 0.445 nan 8.370 nan 0.000 0.550 222 A N -0.685 122.314 122.820 0.299 0.000 2.070 222 A HA -0.026 4.304 4.320 0.017 0.000 0.220 222 A C 1.631 179.548 177.584 0.555 0.000 1.159 222 A CA 1.054 53.360 52.037 0.449 0.000 0.656 222 A CB -0.670 18.560 19.000 0.384 0.000 0.800 222 A HN 0.461 nan 8.150 nan 0.000 0.453 223 L N -2.764 118.605 121.223 0.243 0.000 2.556 223 L HA 0.329 4.679 4.340 0.017 0.000 0.226 223 L C 1.299 177.674 176.870 -0.826 0.000 1.089 223 L CA 1.519 56.367 54.840 0.013 0.000 0.864 223 L CB -0.972 41.100 42.059 0.022 0.000 1.067 223 L HN 0.560 nan 8.230 nan 0.000 0.477 224 G N -0.798 107.370 108.800 -1.054 0.000 2.347 224 G HA2 0.182 4.152 3.960 0.017 0.000 0.224 224 G HA3 0.182 4.152 3.960 0.017 0.000 0.224 224 G C -1.818 172.599 174.900 -0.805 0.000 1.318 224 G CA -0.714 43.311 45.100 -1.791 0.000 1.016 224 G HN -0.126 nan 8.290 nan 0.000 0.469 225 L N 1.367 122.269 121.223 -0.534 0.000 2.313 225 L HA 0.779 5.129 4.340 0.017 0.000 0.268 225 L C -0.150 176.668 176.870 -0.087 0.000 1.010 225 L CA -0.983 53.708 54.840 -0.248 0.000 0.814 225 L CB 1.859 43.748 42.059 -0.283 0.000 1.304 225 L HN 0.662 nan 8.230 nan 0.000 0.441 226 N N 1.448 120.104 118.700 -0.072 0.000 2.367 226 N HA 0.452 5.202 4.740 0.017 0.000 0.278 226 N C -1.656 173.759 175.510 -0.159 0.000 1.117 226 N CA -0.459 52.490 53.050 -0.169 0.000 0.867 226 N CB 2.618 40.876 38.487 -0.381 0.000 1.649 226 N HN 0.244 nan 8.380 nan 0.000 0.479 227 I N 2.240 122.669 120.570 -0.235 0.000 2.339 227 I HA 0.380 4.561 4.170 0.017 0.000 0.290 227 I C -0.537 175.505 176.117 -0.125 0.000 0.994 227 I CA -0.379 60.868 61.300 -0.088 0.000 1.191 227 I CB -0.252 37.692 38.000 -0.094 0.000 1.343 227 I HN 0.374 nan 8.210 nan 0.000 0.458 228 Y N 3.179 123.565 120.300 0.143 0.000 2.487 228 Y HA 0.385 4.945 4.550 0.018 0.000 0.337 228 Y C 0.903 176.936 175.900 0.221 0.000 1.076 228 Y CA -0.981 57.227 58.100 0.180 0.000 1.115 228 Y CB 0.973 39.582 38.460 0.248 0.000 1.235 228 Y HN 0.420 nan 8.280 nan 0.000 0.468 229 E N 1.428 121.822 120.200 0.323 0.000 2.398 229 E HA -0.085 4.276 4.350 0.017 0.000 0.263 229 E C 1.103 177.935 176.600 0.386 0.000 1.046 229 E CA 0.227 56.789 56.400 0.271 0.000 0.908 229 E CB 0.327 30.133 29.700 0.177 0.000 0.963 229 E HN 0.785 nan 8.360 nan 0.000 0.431 230 H N 2.744 121.941 119.070 0.211 0.000 2.457 230 H HA -0.149 4.418 4.556 0.017 0.000 0.297 230 H C 0.693 176.241 175.328 0.367 0.000 1.092 230 H CA 1.865 58.022 56.048 0.182 0.000 1.309 230 H CB 0.593 30.333 29.762 -0.037 0.000 1.382 230 H HN 0.503 nan 8.280 nan 0.000 0.535 231 D N -0.814 119.737 120.400 0.252 0.000 2.395 231 D HA -0.017 4.633 4.640 0.017 0.000 0.213 231 D C -0.330 175.994 176.300 0.040 0.000 1.110 231 D CA -0.109 53.972 54.000 0.134 0.000 0.835 231 D CB -0.015 40.860 40.800 0.125 0.000 0.965 231 D HN 0.245 nan 8.370 nan 0.000 0.505 232 D N 0.582 121.021 120.400 0.065 0.000 2.364 232 D HA 0.134 4.785 4.640 0.017 0.000 0.251 232 D C 0.300 176.602 176.300 0.002 0.000 1.282 232 D CA -0.509 53.490 54.000 -0.002 0.000 0.927 232 D CB 1.071 41.894 40.800 0.038 0.000 1.267 232 D HN -0.244 nan 8.370 nan 0.000 0.531 233 K N 1.863 122.122 120.400 -0.235 0.000 2.525 233 K HA 0.047 4.378 4.320 0.017 0.000 0.192 233 K C 0.863 177.373 176.600 -0.152 0.000 1.029 233 K CA 0.236 56.261 56.287 -0.438 0.000 1.029 233 K CB 0.535 32.374 32.500 -1.102 0.000 0.814 233 K HN 0.353 nan 8.250 nan 0.000 0.503 234 L N 0.104 121.333 121.223 0.010 0.000 2.286 234 L HA 0.016 4.366 4.340 0.017 0.000 0.203 234 L C 0.752 177.749 176.870 0.213 0.000 1.068 234 L CA 1.304 56.197 54.840 0.088 0.000 0.811 234 L CB -0.161 41.883 42.059 -0.025 0.000 0.989 234 L HN -0.139 nan 8.230 nan 0.000 0.467 235 T N 2.019 116.681 114.554 0.180 0.000 2.727 235 T HA 0.328 4.688 4.350 0.017 0.000 0.298 235 T C -2.433 172.295 174.700 0.048 0.000 0.942 235 T CA -1.257 60.904 62.100 0.103 0.000 0.997 235 T CB 0.892 69.788 68.868 0.046 0.000 0.917 235 T HN -0.112 nan 8.240 nan 0.000 0.487 236 P HA 0.258 nan 4.420 nan 0.000 0.271 236 P C 0.688 177.812 177.300 -0.294 0.000 1.216 236 P CA -0.508 62.270 63.100 -0.536 0.000 0.771 236 P CB 0.902 32.316 31.700 -0.478 0.000 0.864 237 K N 1.818 122.040 120.400 -0.297 0.000 2.287 237 K HA 0.239 4.570 4.320 0.017 0.000 0.199 237 K C 0.507 176.979 176.600 -0.214 0.000 1.061 237 K CA 0.979 57.161 56.287 -0.175 0.000 0.976 237 K CB 0.447 32.894 32.500 -0.089 0.000 0.898 237 K HN 0.408 nan 8.250 nan 0.000 0.492 238 I N 1.028 121.426 120.570 -0.287 0.000 2.447 238 I HA 0.295 4.475 4.170 0.017 0.000 0.287 238 I C 0.342 176.181 176.117 -0.464 0.000 1.023 238 I CA -0.884 60.184 61.300 -0.388 0.000 1.083 238 I CB 1.035 38.773 38.000 -0.436 0.000 1.245 238 I HN -0.101 nan 8.210 nan 0.000 0.434 239 G N 4.761 113.263 108.800 -0.495 0.000 2.444 239 G HA2 0.535 4.505 3.960 0.017 0.000 0.268 239 G HA3 0.535 4.505 3.960 0.017 0.000 0.268 239 G C -1.116 173.373 174.900 -0.684 0.000 1.203 239 G CA -0.088 44.751 45.100 -0.436 0.000 0.835 239 G HN 0.424 nan 8.290 nan 0.000 0.543 240 F N 1.525 121.305 119.950 -0.283 0.000 2.794 240 F HA 0.305 4.842 4.527 0.017 0.000 0.353 240 F C -2.201 173.387 175.800 -0.355 0.000 1.371 240 F CA -1.499 56.337 58.000 -0.273 0.000 1.173 240 F CB 1.960 40.792 39.000 -0.279 0.000 1.693 240 F HN 0.213 nan 8.300 nan 0.000 0.606 241 P HA -0.047 nan 4.420 nan 0.000 0.268 241 P C 0.661 177.844 177.300 -0.195 0.000 1.208 241 P CA 0.257 63.211 63.100 -0.243 0.000 0.777 241 P CB 0.690 32.329 31.700 -0.102 0.000 0.875 242 W N 0.945 122.147 121.300 -0.163 0.000 2.358 242 W HA -0.150 4.520 4.660 0.017 0.000 0.303 242 W C 1.853 178.296 176.519 -0.127 0.000 1.208 242 W CA 1.103 58.309 57.345 -0.233 0.000 1.274 242 W CB -1.026 28.139 29.460 -0.491 0.000 1.138 242 W HN 0.294 nan 8.180 nan 0.000 0.515 243 S N 0.174 115.960 115.700 0.144 0.000 3.048 243 S HA -0.000 4.480 4.470 0.017 0.000 0.254 243 S C 0.675 175.340 174.600 0.108 0.000 1.084 243 S CA 0.790 59.092 58.200 0.169 0.000 1.195 243 S CB -0.346 62.986 63.200 0.220 0.000 0.870 243 S HN 0.494 nan 8.310 nan 0.000 0.483 244 E N -0.324 119.932 120.200 0.095 0.000 2.614 244 E HA 0.198 4.559 4.350 0.017 0.000 0.192 244 E C -0.749 175.916 176.600 0.107 0.000 0.930 244 E CA -0.137 56.308 56.400 0.075 0.000 1.346 244 E CB 0.506 30.225 29.700 0.033 0.000 1.252 244 E HN 0.416 nan 8.360 nan 0.000 0.647 245 I N 1.750 122.394 120.570 0.123 0.000 2.392 245 I HA 0.304 4.485 4.170 0.017 0.000 0.295 245 I C 1.229 177.398 176.117 0.086 0.000 0.985 245 I CA -0.056 61.323 61.300 0.132 0.000 1.221 245 I CB 1.315 39.415 38.000 0.166 0.000 1.366 245 I HN 0.122 nan 8.210 nan 0.000 0.467 246 R N 4.304 124.852 120.500 0.079 0.000 2.062 246 R HA 0.074 4.424 4.340 0.017 0.000 0.218 246 R C 0.084 176.405 176.300 0.035 0.000 1.161 246 R CA 0.697 56.828 56.100 0.051 0.000 0.994 246 R CB 0.366 30.696 30.300 0.050 0.000 0.888 246 R HN 0.768 nan 8.270 nan 0.000 0.442 247 N N 0.429 119.158 118.700 0.048 0.000 2.406 247 N HA 0.181 4.932 4.740 0.017 0.000 0.283 247 N C -1.225 174.325 175.510 0.066 0.000 1.074 247 N CA -0.833 52.236 53.050 0.032 0.000 0.916 247 N CB 1.549 40.038 38.487 0.003 0.000 1.639 247 N HN 0.207 nan 8.380 nan 0.000 0.485 248 I N 0.812 121.434 120.570 0.087 0.000 2.377 248 I HA 0.787 4.967 4.170 0.017 0.000 0.293 248 I C -1.003 175.098 176.117 -0.027 0.000 0.987 248 I CA -0.547 60.853 61.300 0.167 0.000 1.185 248 I CB 0.743 38.967 38.000 0.374 0.000 1.341 248 I HN 0.615 nan 8.210 nan 0.000 0.455 249 S N 6.016 121.568 115.700 -0.247 0.000 2.543 249 S HA 0.764 5.244 4.470 0.017 0.000 0.273 249 S C -0.837 173.369 174.600 -0.656 0.000 1.152 249 S CA -0.806 57.154 58.200 -0.399 0.000 0.910 249 S CB 1.447 64.489 63.200 -0.263 0.000 1.105 249 S HN 0.782 nan 8.310 nan 0.000 0.465 250 F N -0.151 119.370 119.950 -0.716 0.000 2.618 250 F HA 0.918 5.456 4.527 0.018 0.000 0.332 250 F C -0.438 175.158 175.800 -0.340 0.000 1.061 250 F CA -1.033 56.570 58.000 -0.662 0.000 0.974 250 F CB 1.543 40.106 39.000 -0.729 0.000 1.310 250 F HN 0.628 nan 8.300 nan 0.000 0.491 251 N N 0.918 119.560 118.700 -0.096 0.000 2.839 251 N HA 0.233 4.983 4.740 0.017 0.000 0.230 251 N C -1.186 174.347 175.510 0.038 0.000 1.388 251 N CA -0.124 52.864 53.050 -0.103 0.000 0.747 251 N CB 0.321 38.724 38.487 -0.140 0.000 1.411 251 N HN 0.738 nan 8.380 nan 0.000 0.556 252 D N 0.479 120.968 120.400 0.147 0.000 2.394 252 D HA -0.233 4.417 4.640 0.017 0.000 0.169 252 D C 0.652 177.032 176.300 0.132 0.000 1.214 252 D CA 1.764 55.844 54.000 0.133 0.000 1.131 252 D CB -0.422 40.423 40.800 0.074 0.000 1.157 252 D HN 0.655 nan 8.370 nan 0.000 0.455 253 K N -1.972 118.502 120.400 0.123 0.000 2.256 253 K HA 0.052 4.383 4.320 0.017 0.000 0.130 253 K C -0.005 176.610 176.600 0.026 0.000 2.157 253 K CA 0.016 56.384 56.287 0.134 0.000 1.240 253 K CB 0.731 33.357 32.500 0.211 0.000 2.378 253 K HN -0.050 nan 8.250 nan 0.000 0.491 254 K N 1.506 121.868 120.400 -0.063 0.000 2.383 254 K HA 0.170 4.500 4.320 0.017 0.000 0.286 254 K C -1.354 175.028 176.600 -0.363 0.000 1.051 254 K CA 0.033 56.087 56.287 -0.387 0.000 0.974 254 K CB 0.255 32.616 32.500 -0.231 0.000 0.968 254 K HN -0.019 nan 8.250 nan 0.000 0.475 255 F N 4.637 124.119 119.950 -0.781 0.000 2.482 255 F HA 0.380 4.918 4.527 0.018 0.000 0.331 255 F C -0.893 174.472 175.800 -0.724 0.000 1.115 255 F CA -0.893 56.630 58.000 -0.795 0.000 0.955 255 F CB 1.603 39.726 39.000 -1.462 0.000 1.136 255 F HN 0.206 nan 8.300 nan 0.000 0.452 256 V N 7.857 127.723 119.914 -0.080 0.000 2.588 256 V HA 0.531 4.662 4.120 0.017 0.000 0.304 256 V C -0.855 175.332 176.094 0.156 0.000 1.042 256 V CA -0.565 61.728 62.300 -0.012 0.000 0.877 256 V CB 1.824 33.590 31.823 -0.095 0.000 0.996 256 V HN 0.641 nan 8.190 nan 0.000 0.425 257 I N 6.778 127.461 120.570 0.189 0.000 2.361 257 I HA 0.412 4.593 4.170 0.017 0.000 0.282 257 I C 0.191 176.403 176.117 0.157 0.000 1.075 257 I CA -0.522 60.871 61.300 0.156 0.000 1.205 257 I CB 0.746 38.720 38.000 -0.044 0.000 1.406 257 I HN 0.470 nan 8.210 nan 0.000 0.481 258 K N 6.813 127.283 120.400 0.116 0.000 2.336 258 K HA 0.249 4.579 4.320 0.017 0.000 0.290 258 K C -2.405 174.267 176.600 0.121 0.000 1.067 258 K CA -1.480 54.869 56.287 0.103 0.000 0.962 258 K CB 0.076 32.611 32.500 0.057 0.000 1.008 258 K HN 0.214 nan 8.250 nan 0.000 0.467 259 P HA 0.102 nan 4.420 nan 0.000 0.276 259 P C 0.792 178.148 177.300 0.094 0.000 1.244 259 P CA -0.376 62.811 63.100 0.144 0.000 0.801 259 P CB 0.722 32.514 31.700 0.153 0.000 1.006 260 I N -0.305 120.314 120.570 0.082 0.000 2.118 260 I HA -0.218 3.962 4.170 0.017 0.000 0.241 260 I C 0.233 176.380 176.117 0.050 0.000 1.070 260 I CA 1.721 63.057 61.300 0.060 0.000 1.327 260 I CB -0.431 37.603 38.000 0.057 0.000 1.034 260 I HN 0.370 nan 8.210 nan 0.000 0.405 261 D N 1.149 121.577 120.400 0.047 0.000 2.358 261 D HA 0.016 4.667 4.640 0.017 0.000 0.258 261 D C 1.106 177.432 176.300 0.044 0.000 1.223 261 D CA 0.096 54.120 54.000 0.038 0.000 0.886 261 D CB 0.931 41.749 40.800 0.029 0.000 1.120 261 D HN 0.230 nan 8.370 nan 0.000 0.482 262 K N 2.910 123.333 120.400 0.037 0.000 2.362 262 K HA -0.131 4.200 4.320 0.017 0.000 0.200 262 K C 1.106 177.728 176.600 0.036 0.000 1.046 262 K CA 0.978 57.288 56.287 0.037 0.000 0.952 262 K CB 0.070 32.588 32.500 0.029 0.000 0.753 262 K HN 0.194 nan 8.250 nan 0.000 0.466 263 K N 1.214 121.633 120.400 0.031 0.000 2.001 263 K HA -0.083 4.247 4.320 0.017 0.000 0.214 263 K C 1.020 177.640 176.600 0.034 0.000 1.050 263 K CA 1.274 57.577 56.287 0.028 0.000 0.934 263 K CB -0.697 31.816 32.500 0.021 0.000 0.718 263 K HN 0.285 nan 8.250 nan 0.000 0.443 264 A N 3.515 126.359 122.820 0.039 0.000 2.477 264 A HA 0.178 4.509 4.320 0.017 0.000 0.246 264 A C -2.089 175.540 177.584 0.075 0.000 1.078 264 A CA -1.260 50.807 52.037 0.050 0.000 0.770 264 A CB -0.289 18.738 19.000 0.044 0.000 1.011 264 A HN 0.119 nan 8.150 nan 0.000 0.494 265 P HA 0.170 nan 4.420 nan 0.000 0.271 265 P C -0.742 176.649 177.300 0.152 0.000 1.218 265 P CA -0.284 62.877 63.100 0.101 0.000 0.780 265 P CB 0.472 32.230 31.700 0.097 0.000 0.901 266 D N 0.758 121.239 120.400 0.135 0.000 2.390 266 D HA 0.106 4.756 4.640 0.017 0.000 0.236 266 D C -0.441 176.009 176.300 0.250 0.000 1.189 266 D CA 0.599 54.702 54.000 0.170 0.000 0.887 266 D CB -0.103 40.753 40.800 0.094 0.000 1.198 266 D HN 0.233 nan 8.370 nan 0.000 0.444 267 F N 1.099 121.132 119.950 0.139 0.000 2.436 267 F HA 0.463 5.000 4.527 0.017 0.000 0.340 267 F C -0.801 175.055 175.800 0.093 0.000 1.113 267 F CA -0.615 57.479 58.000 0.156 0.000 1.022 267 F CB 0.970 40.109 39.000 0.231 0.000 1.128 267 F HN -0.001 nan 8.300 nan 0.000 0.466 268 V N 7.193 126.683 119.914 -0.707 0.000 2.680 268 V HA 0.610 4.741 4.120 0.017 0.000 0.309 268 V C -0.774 174.933 176.094 -0.644 0.000 1.052 268 V CA -0.726 61.241 62.300 -0.555 0.000 0.908 268 V CB 1.664 33.275 31.823 -0.353 0.000 1.001 268 V HN 0.675 nan 8.190 nan 0.000 0.431 269 F N 2.218 121.841 119.950 -0.545 0.000 2.711 269 F HA 0.825 5.362 4.527 0.018 0.000 0.313 269 F C -2.050 173.490 175.800 -0.434 0.000 1.141 269 F CA -1.504 56.289 58.000 -0.346 0.000 0.941 269 F CB 1.684 40.618 39.000 -0.109 0.000 1.349 269 F HN 0.319 nan 8.300 nan 0.000 0.464 270 Y N 1.349 121.785 120.300 0.227 0.000 2.338 270 Y HA 0.713 5.273 4.550 0.017 0.000 0.333 270 Y C 0.146 176.166 175.900 0.200 0.000 0.968 270 Y CA -1.136 57.035 58.100 0.118 0.000 1.123 270 Y CB 1.840 40.333 38.460 0.054 0.000 1.165 270 Y HN 1.000 nan 8.280 nan 0.000 0.452 271 A N 4.820 127.808 122.820 0.280 0.000 2.354 271 A HA 0.413 4.743 4.320 0.017 0.000 0.269 271 A C -1.714 175.982 177.584 0.188 0.000 1.109 271 A CA -1.420 50.761 52.037 0.239 0.000 0.800 271 A CB 0.372 19.487 19.000 0.192 0.000 1.045 271 A HN 0.638 nan 8.150 nan 0.000 0.489 272 P HA -0.127 nan 4.420 nan 0.000 0.218 272 P C 0.238 177.607 177.300 0.116 0.000 1.146 272 P CA 1.681 64.852 63.100 0.117 0.000 0.813 272 P CB 0.062 31.823 31.700 0.102 0.000 0.778 273 R N -4.352 116.224 120.500 0.127 0.000 2.762 273 R HA 0.386 4.736 4.340 0.017 0.000 0.271 273 R C 0.271 176.631 176.300 0.099 0.000 1.038 273 R CA -0.889 55.279 56.100 0.113 0.000 0.906 273 R CB -0.263 30.110 30.300 0.122 0.000 1.259 273 R HN -0.269 nan 8.270 nan 0.000 0.457 274 L N 1.452 122.727 121.223 0.086 0.000 2.005 274 L HA 0.019 4.370 4.340 0.017 0.000 0.207 274 L C 2.642 179.521 176.870 0.014 0.000 1.072 274 L CA 2.189 57.069 54.840 0.066 0.000 0.744 274 L CB -0.629 41.485 42.059 0.093 0.000 0.895 274 L HN 0.799 nan 8.230 nan 0.000 0.433 275 R N -0.260 120.273 120.500 0.055 0.000 2.105 275 R HA -0.191 4.160 4.340 0.017 0.000 0.239 275 R C 2.033 178.364 176.300 0.053 0.000 1.135 275 R CA 2.004 58.139 56.100 0.058 0.000 0.967 275 R CB -0.964 29.395 30.300 0.099 0.000 0.861 275 R HN 0.367 nan 8.270 nan 0.000 0.442 276 I N 2.093 122.722 120.570 0.097 0.000 2.194 276 I HA -0.274 3.906 4.170 0.017 0.000 0.246 276 I C 1.844 177.933 176.117 -0.047 0.000 1.093 276 I CA 1.647 63.021 61.300 0.122 0.000 1.355 276 I CB -1.390 36.724 38.000 0.190 0.000 1.046 276 I HN 0.414 nan 8.210 nan 0.000 0.413 277 N N 0.702 119.326 118.700 -0.126 0.000 2.084 277 N HA -0.189 4.561 4.740 0.017 0.000 0.190 277 N C 1.761 176.919 175.510 -0.587 0.000 1.030 277 N CA 1.036 53.898 53.050 -0.312 0.000 0.849 277 N CB 0.056 38.249 38.487 -0.490 0.000 1.012 277 N HN 0.397 nan 8.380 nan 0.000 0.423 278 K N 1.027 121.072 120.400 -0.590 0.000 2.044 278 K HA -0.147 4.183 4.320 0.017 0.000 0.210 278 K C 2.036 178.573 176.600 -0.105 0.000 1.049 278 K CA 1.035 57.107 56.287 -0.357 0.000 0.927 278 K CB -0.163 32.281 32.500 -0.094 0.000 0.713 278 K HN 0.214 nan 8.250 nan 0.000 0.443 279 R N 0.766 121.248 120.500 -0.030 0.000 2.094 279 R HA -0.155 4.195 4.340 0.017 0.000 0.239 279 R C 2.418 178.722 176.300 0.005 0.000 1.137 279 R CA 1.685 57.835 56.100 0.084 0.000 0.943 279 R CB -0.634 29.806 30.300 0.234 0.000 0.850 279 R HN 0.210 nan 8.270 nan 0.000 0.433 280 I N 1.162 121.604 120.570 -0.214 0.000 2.118 280 I HA -0.307 3.873 4.170 0.017 0.000 0.241 280 I C 2.578 178.732 176.117 0.062 0.000 1.070 280 I CA 1.322 62.478 61.300 -0.239 0.000 1.327 280 I CB -1.139 36.705 38.000 -0.261 0.000 1.034 280 I HN 0.262 nan 8.210 nan 0.000 0.405 281 L N 1.110 122.413 121.223 0.134 0.000 2.079 281 L HA -0.194 4.156 4.340 0.017 0.000 0.210 281 L C 2.722 179.688 176.870 0.159 0.000 1.081 281 L CA 2.159 57.127 54.840 0.213 0.000 0.752 281 L CB -0.806 41.395 42.059 0.236 0.000 0.896 281 L HN 0.235 nan 8.230 nan 0.000 0.433 282 A N 0.031 122.927 122.820 0.128 0.000 1.845 282 A HA -0.218 4.112 4.320 0.017 0.000 0.215 282 A C 2.231 179.916 177.584 0.168 0.000 1.195 282 A CA 1.571 53.686 52.037 0.129 0.000 0.616 282 A CB -0.827 18.245 19.000 0.119 0.000 0.832 282 A HN 0.455 nan 8.150 nan 0.000 0.443 283 L N -0.684 120.647 121.223 0.180 0.000 2.127 283 L HA -0.278 4.073 4.340 0.017 0.000 0.211 283 L C 2.649 179.709 176.870 0.315 0.000 1.089 283 L CA 1.224 56.214 54.840 0.250 0.000 0.757 283 L CB -0.518 41.672 42.059 0.218 0.000 0.899 283 L HN 0.546 nan 8.230 nan 0.000 0.434 284 C N -0.997 118.453 119.300 0.251 0.000 2.500 284 C HA -0.112 4.358 4.460 0.017 0.000 0.279 284 C C 2.806 177.774 174.990 -0.036 0.000 1.288 284 C CA 0.375 59.528 59.018 0.224 0.000 1.710 284 C CB -0.505 27.415 27.740 0.299 0.000 2.052 284 C HN 0.469 nan 8.230 nan 0.000 0.488 285 M N 1.136 120.747 119.600 0.019 0.000 2.082 285 M HA -0.104 4.386 4.480 0.017 0.000 0.258 285 M C 2.410 178.653 176.300 -0.094 0.000 1.071 285 M CA 2.332 57.609 55.300 -0.037 0.000 1.103 285 M CB -1.189 31.416 32.600 0.008 0.000 1.307 285 M HN 0.619 nan 8.290 nan 0.000 0.409 286 G N 0.231 109.005 108.800 -0.043 0.000 2.628 286 G HA2 -0.301 3.670 3.960 0.017 0.000 0.217 286 G HA3 -0.301 3.670 3.960 0.017 0.000 0.217 286 G C 1.156 175.870 174.900 -0.310 0.000 1.240 286 G CA 1.798 46.738 45.100 -0.266 0.000 0.792 286 G HN 0.493 nan 8.290 nan 0.000 0.593 287 N N -0.631 118.098 118.700 0.049 0.000 2.205 287 N HA -0.155 4.596 4.740 0.017 0.000 0.186 287 N C 1.964 177.402 175.510 -0.122 0.000 1.015 287 N CA 1.359 54.506 53.050 0.161 0.000 0.862 287 N CB -0.177 38.619 38.487 0.515 0.000 0.986 287 N HN 0.576 nan 8.380 nan 0.000 0.429 288 H N 0.658 119.345 119.070 -0.639 0.000 2.333 288 H HA 0.061 4.627 4.556 0.017 0.000 0.302 288 H C 1.894 176.992 175.328 -0.384 0.000 1.075 288 H CA 1.380 56.864 56.048 -0.941 0.000 1.348 288 H CB -0.057 28.997 29.762 -1.179 0.000 1.393 288 H HN 0.159 nan 8.280 nan 0.000 0.509 289 E N -0.200 119.758 120.200 -0.404 0.000 2.130 289 E HA -0.166 4.195 4.350 0.017 0.000 0.196 289 E C 1.781 178.179 176.600 -0.337 0.000 0.998 289 E CA 1.258 57.439 56.400 -0.365 0.000 0.806 289 E CB 0.021 29.560 29.700 -0.269 0.000 0.738 289 E HN 0.395 nan 8.360 nan 0.000 0.459 290 L N -0.133 120.916 121.223 -0.291 0.000 2.217 290 L HA -0.112 4.239 4.340 0.017 0.000 0.211 290 L C 2.135 178.931 176.870 -0.122 0.000 1.107 290 L CA 1.125 55.828 54.840 -0.229 0.000 0.783 290 L CB -0.756 41.209 42.059 -0.156 0.000 0.919 290 L HN 0.249 nan 8.230 nan 0.000 0.442 291 Y N -0.481 119.683 120.300 -0.227 0.000 2.133 291 Y HA -0.262 4.298 4.550 0.017 0.000 0.287 291 Y C 2.498 178.286 175.900 -0.186 0.000 1.134 291 Y CA 1.691 59.713 58.100 -0.131 0.000 1.133 291 Y CB 0.006 38.398 38.460 -0.113 0.000 0.987 291 Y HN 0.030 nan 8.280 nan 0.000 0.502 292 M N -0.199 119.290 119.600 -0.186 0.000 2.099 292 M HA -0.189 4.301 4.480 0.017 0.000 0.262 292 M C 2.388 178.553 176.300 -0.225 0.000 1.067 292 M CA 1.757 56.925 55.300 -0.220 0.000 1.124 292 M CB -0.995 31.438 32.600 -0.279 0.000 1.353 292 M HN 0.237 nan 8.290 nan 0.000 0.410 293 R N 1.128 121.481 120.500 -0.245 0.000 2.091 293 R HA -0.152 4.198 4.340 0.017 0.000 0.238 293 R C 1.997 178.155 176.300 -0.237 0.000 1.136 293 R CA 1.638 57.588 56.100 -0.250 0.000 0.959 293 R CB -0.172 29.939 30.300 -0.315 0.000 0.856 293 R HN 0.433 nan 8.270 nan 0.000 0.437 294 R N -0.858 119.506 120.500 -0.227 0.000 2.346 294 R HA 0.060 4.411 4.340 0.017 0.000 0.225 294 R C 1.289 177.486 176.300 -0.173 0.000 0.987 294 R CA 0.646 56.638 56.100 -0.180 0.000 1.106 294 R CB 0.142 30.368 30.300 -0.122 0.000 1.090 294 R HN 0.064 nan 8.270 nan 0.000 0.502 295 R N -0.091 120.296 120.500 -0.188 0.000 2.568 295 R HA 0.218 4.568 4.340 0.017 0.000 0.254 295 R C -0.117 176.112 176.300 -0.119 0.000 0.925 295 R CA -0.162 55.839 56.100 -0.166 0.000 1.025 295 R CB 0.595 30.758 30.300 -0.229 0.000 1.428 295 R HN 0.049 nan 8.270 nan 0.000 0.573 296 K N 0.000 120.328 120.400 -0.120 0.000 2.780 296 K HA 0.000 4.330 4.320 0.017 0.000 0.191 296 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 296 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543