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 3lyf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDNYQELAIQ FAAQAXXXXE IEQWVREXXX QGFDARRVIE LLKQYGGADW DATA SEQUENCE EKDAKKMIVL ALTRGNKPRR MMMKMSKEGK ATVEALINKY KLKEGNPSRD DATA SEQUENCE ELTLSRVAAA LAGRTCQALV VLSEWLPVTG TTMDGLSPAY PRHMMHPSFA DATA SEQUENCE GMVDPSLPGD YLRAILDAHS LYLLQFSRVI NPNLRGRTKE EVAATFTQPM DATA SEQUENCE NAAVNSNFIS HEKRREFLKA FGLVDSNGKP SAAVMAAAQA YKTAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 D N 1.673 122.095 120.400 0.036 0.000 2.414 2 D HA 0.067 4.706 4.640 -0.002 0.000 0.242 2 D C 0.291 176.593 176.300 0.003 0.000 1.129 2 D CA 0.358 54.378 54.000 0.033 0.000 0.885 2 D CB 1.050 41.897 40.800 0.078 0.000 1.198 2 D HN 0.734 nan 8.370 nan 0.000 0.437 3 N N 3.022 121.690 118.700 -0.054 0.000 2.272 3 N HA -0.239 4.500 4.740 -0.002 0.000 0.185 3 N C 1.230 176.652 175.510 -0.146 0.000 1.014 3 N CA 1.010 53.984 53.050 -0.127 0.000 0.870 3 N CB -0.017 38.354 38.487 -0.193 0.000 0.975 3 N HN 0.501 nan 8.380 nan 0.000 0.433 4 Y N 1.114 121.363 120.300 -0.086 0.000 2.224 4 Y HA -0.164 4.385 4.550 -0.002 0.000 0.289 4 Y C 2.743 178.528 175.900 -0.192 0.000 1.146 4 Y CA 1.371 59.397 58.100 -0.123 0.000 1.182 4 Y CB -0.511 37.887 38.460 -0.104 0.000 0.983 4 Y HN 0.221 nan 8.280 nan 0.000 0.524 5 Q N 0.447 120.259 119.800 0.021 0.000 2.083 5 Q HA -0.152 4.186 4.340 -0.002 0.000 0.198 5 Q C 1.840 177.791 176.000 -0.082 0.000 0.969 5 Q CA 1.748 57.533 55.803 -0.030 0.000 0.838 5 Q CB -0.089 28.720 28.738 0.119 0.000 0.900 5 Q HN 0.505 nan 8.270 nan 0.000 0.436 6 E N 0.072 120.228 120.200 -0.073 0.000 2.085 6 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 6 E C 2.007 178.476 176.600 -0.217 0.000 0.994 6 E CA 1.436 57.772 56.400 -0.108 0.000 0.801 6 E CB -0.187 29.452 29.700 -0.101 0.000 0.743 6 E HN 0.399 nan 8.360 nan 0.000 0.453 7 L N 0.536 121.601 121.223 -0.264 0.000 2.093 7 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 7 L C 2.621 179.202 176.870 -0.482 0.000 1.085 7 L CA 0.856 55.434 54.840 -0.437 0.000 0.755 7 L CB -0.494 41.426 42.059 -0.232 0.000 0.904 7 L HN 0.139 nan 8.230 nan 0.000 0.435 8 A N 0.550 123.111 122.820 -0.431 0.000 1.902 8 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 8 A C 2.223 179.497 177.584 -0.516 0.000 1.181 8 A CA 1.594 53.200 52.037 -0.718 0.000 0.623 8 A CB -0.675 17.276 19.000 -1.749 0.000 0.818 8 A HN 0.340 nan 8.150 nan 0.000 0.443 9 I N -0.579 119.825 120.570 -0.276 0.000 2.163 9 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 9 I C 2.809 178.903 176.117 -0.039 0.000 1.085 9 I CA 1.916 63.248 61.300 0.054 0.000 1.347 9 I CB -0.406 37.652 38.000 0.098 0.000 1.044 9 I HN 0.549 nan 8.210 nan 0.000 0.408 10 Q N 0.661 120.320 119.800 -0.234 0.000 2.181 10 Q HA -0.211 4.128 4.340 -0.002 0.000 0.205 10 Q C 1.506 177.409 176.000 -0.162 0.000 0.980 10 Q CA 1.789 57.411 55.803 -0.301 0.000 0.862 10 Q CB 0.058 28.445 28.738 -0.584 0.000 0.905 10 Q HN 0.435 nan 8.270 nan 0.000 0.429 11 F N -0.129 119.812 119.950 -0.015 0.000 2.695 11 F HA 0.414 4.939 4.527 -0.002 0.000 0.303 11 F C 0.696 176.528 175.800 0.054 0.000 1.091 11 F CA -0.474 57.526 58.000 -0.001 0.000 1.300 11 F CB -0.360 38.617 39.000 -0.038 0.000 1.071 11 F HN -0.008 nan 8.300 nan 0.000 0.578 12 A N 0.799 123.764 122.820 0.243 0.000 2.407 12 A HA 0.608 4.927 4.320 -0.002 0.000 0.248 12 A C 0.572 178.281 177.584 0.207 0.000 1.082 12 A CA -0.059 52.151 52.037 0.288 0.000 0.785 12 A CB -0.030 19.188 19.000 0.363 0.000 1.020 12 A HN 0.245 nan 8.150 nan 0.000 0.489 13 A N 1.194 124.130 122.820 0.193 0.000 2.450 13 A HA 0.326 4.645 4.320 -0.002 0.000 0.255 13 A C 0.809 178.459 177.584 0.110 0.000 1.096 13 A CA -0.151 51.968 52.037 0.136 0.000 0.778 13 A CB 0.014 19.091 19.000 0.128 0.000 1.031 13 A HN 0.928 nan 8.150 nan 0.000 0.494 14 Q N 0.729 120.581 119.800 0.086 0.000 2.435 14 Q HA 0.094 4.433 4.340 -0.002 0.000 0.207 14 Q C 0.840 176.873 176.000 0.054 0.000 0.956 14 Q CA 0.885 56.729 55.803 0.067 0.000 0.917 14 Q CB 0.074 28.846 28.738 0.056 0.000 0.997 14 Q HN 0.867 nan 8.270 nan 0.000 0.497 21 I N 1.781 122.436 120.570 0.141 0.000 2.248 21 I HA -0.240 3.928 4.170 -0.002 0.000 0.248 21 I C 1.961 178.162 176.117 0.141 0.000 1.107 21 I CA 1.466 62.856 61.300 0.150 0.000 1.373 21 I CB -0.310 37.729 38.000 0.065 0.000 1.055 21 I HN 0.112 nan 8.210 nan 0.000 0.418 22 E N 0.395 120.634 120.200 0.065 0.000 2.268 22 E HA -0.198 4.150 4.350 -0.002 0.000 0.195 22 E C 2.122 178.686 176.600 -0.060 0.000 0.995 22 E CA 0.536 56.941 56.400 0.010 0.000 0.836 22 E CB -0.029 29.667 29.700 -0.007 0.000 0.763 22 E HN 0.503 nan 8.360 nan 0.000 0.491 23 Q N -0.928 118.789 119.800 -0.138 0.000 2.167 23 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 23 Q C 1.266 176.894 176.000 -0.620 0.000 0.970 23 Q CA 1.210 56.737 55.803 -0.460 0.000 0.855 23 Q CB 0.025 28.347 28.738 -0.693 0.000 0.911 23 Q HN 0.503 nan 8.270 nan 0.000 0.438 24 W N -0.643 120.655 121.300 -0.003 0.000 2.842 24 W HA 0.234 4.893 4.660 -0.002 0.000 0.267 24 W C 0.863 177.366 176.519 -0.027 0.000 1.219 24 W CA -0.575 56.765 57.345 -0.008 0.000 1.458 24 W CB -0.020 29.391 29.460 -0.082 0.000 1.006 24 W HN -0.266 nan 8.180 nan 0.000 0.603 25 V N 3.778 123.777 119.914 0.143 0.000 2.928 25 V HA -0.062 4.056 4.120 -0.002 0.000 0.307 25 V C 1.236 177.369 176.094 0.065 0.000 1.105 25 V CA 0.609 62.955 62.300 0.076 0.000 1.223 25 V CB 0.411 32.261 31.823 0.046 0.000 0.930 25 V HN 0.472 nan 8.190 nan 0.000 0.499 26 R N 1.858 122.396 120.500 0.065 0.000 3.656 26 R HA -0.163 4.175 4.340 -0.002 0.000 0.297 26 R C 0.489 176.845 176.300 0.093 0.000 1.166 26 R CA 0.951 57.091 56.100 0.067 0.000 0.799 26 R CB -1.565 28.759 30.300 0.042 0.000 1.285 26 R HN 0.954 nan 8.270 nan 0.000 0.477 32 G N 1.651 110.589 108.800 0.230 0.000 3.101 32 G HA2 0.419 4.377 3.960 -0.002 0.000 0.272 32 G HA3 0.419 4.377 3.960 -0.002 0.000 0.272 32 G C -0.243 174.797 174.900 0.234 0.000 0.801 32 G CA 0.163 45.366 45.100 0.171 0.000 1.978 32 G HN 0.359 nan 8.290 nan 0.000 0.591 33 F N -0.385 119.566 119.950 0.002 0.000 2.662 33 F HA 0.714 5.240 4.527 -0.002 0.000 0.312 33 F C -1.701 174.073 175.800 -0.044 0.000 1.113 33 F CA -1.800 56.191 58.000 -0.016 0.000 0.951 33 F CB 2.027 41.021 39.000 -0.010 0.000 1.344 33 F HN 0.079 nan 8.300 nan 0.000 0.462 34 D N 1.811 122.022 120.400 -0.316 0.000 2.408 34 D HA 0.573 5.211 4.640 -0.002 0.000 0.243 34 D C 0.515 176.547 176.300 -0.448 0.000 1.075 34 D CA -0.162 53.562 54.000 -0.461 0.000 0.832 34 D CB 2.136 42.796 40.800 -0.232 0.000 1.162 34 D HN 0.869 nan 8.370 nan 0.000 0.515 35 A N 4.638 127.030 122.820 -0.713 0.000 1.902 35 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 35 A C 2.037 179.218 177.584 -0.672 0.000 1.181 35 A CA 1.049 52.671 52.037 -0.692 0.000 0.623 35 A CB -0.279 17.980 19.000 -1.236 0.000 0.818 35 A HN 0.684 nan 8.150 nan 0.000 0.443 36 R N -1.066 119.005 120.500 -0.715 0.000 2.096 36 R HA -0.190 4.149 4.340 -0.002 0.000 0.240 36 R C 2.422 178.600 176.300 -0.204 0.000 1.139 36 R CA 1.749 57.642 56.100 -0.346 0.000 0.952 36 R CB -0.327 29.860 30.300 -0.188 0.000 0.854 36 R HN 0.427 nan 8.270 nan 0.000 0.436 37 R N 1.003 121.393 120.500 -0.184 0.000 2.092 37 R HA -0.074 4.265 4.340 -0.002 0.000 0.231 37 R C 2.003 178.248 176.300 -0.093 0.000 1.119 37 R CA 1.219 57.248 56.100 -0.117 0.000 0.970 37 R CB -0.614 29.636 30.300 -0.084 0.000 0.864 37 R HN 0.045 nan 8.270 nan 0.000 0.440 38 V N 0.870 120.744 119.914 -0.068 0.000 2.295 38 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 38 V C 2.277 178.330 176.094 -0.067 0.000 1.049 38 V CA 1.691 63.987 62.300 -0.007 0.000 1.024 38 V CB -0.482 31.391 31.823 0.082 0.000 0.648 38 V HN 0.246 nan 8.190 nan 0.000 0.447 39 I N 0.020 120.520 120.570 -0.117 0.000 2.226 39 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 39 I C 2.524 178.448 176.117 -0.323 0.000 1.100 39 I CA 1.584 62.754 61.300 -0.217 0.000 1.374 39 I CB -1.240 36.685 38.000 -0.124 0.000 1.057 39 I HN 0.474 nan 8.210 nan 0.000 0.413 40 E N 0.810 120.874 120.200 -0.226 0.000 2.058 40 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 40 E C 2.425 178.857 176.600 -0.280 0.000 0.997 40 E CA 1.127 57.386 56.400 -0.235 0.000 0.801 40 E CB -0.120 29.479 29.700 -0.169 0.000 0.746 40 E HN 0.442 nan 8.360 nan 0.000 0.450 41 L N 0.548 121.627 121.223 -0.240 0.000 2.056 41 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 41 L C 2.477 179.217 176.870 -0.216 0.000 1.078 41 L CA 0.687 55.337 54.840 -0.317 0.000 0.749 41 L CB -0.345 41.636 42.059 -0.130 0.000 0.901 41 L HN 0.162 nan 8.230 nan 0.000 0.433 42 L N -0.241 120.936 121.223 -0.076 0.000 2.042 42 L HA -0.258 4.080 4.340 -0.002 0.000 0.210 42 L C 2.676 179.527 176.870 -0.032 0.000 1.076 42 L CA 1.548 56.455 54.840 0.112 0.000 0.749 42 L CB -0.453 41.618 42.059 0.021 0.000 0.893 42 L HN 0.222 nan 8.230 nan 0.000 0.432 43 K N -0.502 119.623 120.400 -0.459 0.000 2.057 43 K HA -0.232 4.087 4.320 -0.002 0.000 0.206 43 K C 2.129 178.606 176.600 -0.204 0.000 1.050 43 K CA 1.449 57.439 56.287 -0.495 0.000 0.935 43 K CB -0.159 31.986 32.500 -0.592 0.000 0.715 43 K HN 0.341 nan 8.250 nan 0.000 0.439 44 Q N 0.120 119.759 119.800 -0.269 0.000 2.050 44 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 44 Q C 1.612 177.506 176.000 -0.176 0.000 0.980 44 Q CA 1.623 57.267 55.803 -0.266 0.000 0.840 44 Q CB -0.050 28.430 28.738 -0.428 0.000 0.898 44 Q HN 0.301 nan 8.270 nan 0.000 0.424 45 Y N -0.601 119.647 120.300 -0.087 0.000 2.243 45 Y HA 0.149 4.698 4.550 -0.002 0.000 0.293 45 Y C 2.408 178.127 175.900 -0.302 0.000 1.124 45 Y CA 1.085 59.050 58.100 -0.224 0.000 1.159 45 Y CB -0.658 37.593 38.460 -0.348 0.000 1.008 45 Y HN 0.280 nan 8.280 nan 0.000 0.527 46 G N -1.145 107.676 108.800 0.036 0.000 2.744 46 G HA2 0.340 4.299 3.960 -0.002 0.000 0.211 46 G HA3 0.340 4.299 3.960 -0.002 0.000 0.211 46 G C 1.332 176.370 174.900 0.230 0.000 1.146 46 G CA 0.534 45.743 45.100 0.183 0.000 0.787 46 G HN 0.671 nan 8.290 nan 0.000 0.534 47 G N 0.483 109.393 108.800 0.182 0.000 2.596 47 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.295 47 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.295 47 G C 1.532 176.600 174.900 0.279 0.000 1.240 47 G CA 1.446 46.646 45.100 0.168 0.000 0.985 47 G HN 1.231 nan 8.290 nan 0.000 0.555 48 A N -1.066 121.867 122.820 0.189 0.000 2.019 48 A HA 0.122 4.441 4.320 -0.002 0.000 0.219 48 A C 1.785 179.452 177.584 0.139 0.000 1.164 48 A CA 2.350 54.490 52.037 0.171 0.000 0.644 48 A CB -0.251 18.807 19.000 0.097 0.000 0.805 48 A HN 0.593 nan 8.150 nan 0.000 0.449 49 D N -0.648 119.844 120.400 0.153 0.000 2.328 49 D HA -0.043 4.596 4.640 -0.002 0.000 0.221 49 D C 1.556 177.941 176.300 0.141 0.000 1.072 49 D CA 0.095 54.156 54.000 0.101 0.000 0.850 49 D CB -0.384 40.483 40.800 0.113 0.000 0.922 49 D HN 0.910 nan 8.370 nan 0.000 0.516 50 W N 1.753 123.136 121.300 0.138 0.000 2.342 50 W HA -0.120 4.538 4.660 -0.002 0.000 0.297 50 W C 1.109 177.694 176.519 0.109 0.000 1.213 50 W CA 0.565 58.025 57.345 0.192 0.000 1.251 50 W CB -0.618 28.960 29.460 0.196 0.000 1.136 50 W HN -0.036 nan 8.180 nan 0.000 0.526 51 E N 1.158 120.884 120.200 -0.790 0.000 2.072 51 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 51 E C 2.157 178.559 176.600 -0.329 0.000 0.985 51 E CA 1.538 57.431 56.400 -0.844 0.000 0.801 51 E CB -0.198 28.923 29.700 -0.965 0.000 0.750 51 E HN 0.323 nan 8.360 nan 0.000 0.452 52 K N 0.892 121.164 120.400 -0.214 0.000 2.032 52 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 52 K C 1.819 178.390 176.600 -0.048 0.000 1.048 52 K CA 1.588 57.807 56.287 -0.113 0.000 0.927 52 K CB -0.043 32.414 32.500 -0.071 0.000 0.712 52 K HN 0.025 nan 8.250 nan 0.000 0.441 53 D N 0.748 121.156 120.400 0.014 0.000 2.117 53 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 53 D C 1.884 178.147 176.300 -0.062 0.000 0.987 53 D CA 1.426 55.442 54.000 0.026 0.000 0.829 53 D CB -0.300 40.586 40.800 0.144 0.000 0.961 53 D HN 0.237 nan 8.370 nan 0.000 0.460 54 A N 0.839 123.632 122.820 -0.045 0.000 1.972 54 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 54 A C 2.069 179.649 177.584 -0.007 0.000 1.169 54 A CA 1.627 53.652 52.037 -0.020 0.000 0.635 54 A CB -0.487 18.574 19.000 0.102 0.000 0.810 54 A HN 0.155 nan 8.150 nan 0.000 0.446 55 K N -0.041 120.347 120.400 -0.021 0.000 2.063 55 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 55 K C 1.998 178.638 176.600 0.066 0.000 1.048 55 K CA 1.776 58.070 56.287 0.012 0.000 0.928 55 K CB -0.156 32.276 32.500 -0.114 0.000 0.713 55 K HN 0.496 nan 8.250 nan 0.000 0.442 56 K N 0.059 120.492 120.400 0.056 0.000 2.025 56 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 56 K C 2.203 178.828 176.600 0.041 0.000 1.049 56 K CA 1.753 58.136 56.287 0.161 0.000 0.933 56 K CB -0.114 32.506 32.500 0.200 0.000 0.714 56 K HN 0.182 nan 8.250 nan 0.000 0.438 57 M N 0.601 120.168 119.600 -0.054 0.000 2.159 57 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 57 M C 2.203 178.461 176.300 -0.070 0.000 1.063 57 M CA 1.471 56.702 55.300 -0.116 0.000 1.110 57 M CB -0.417 32.090 32.600 -0.155 0.000 1.374 57 M HN 0.141 nan 8.290 nan 0.000 0.411 58 I N -0.342 120.220 120.570 -0.013 0.000 2.163 58 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 58 I C 2.341 178.455 176.117 -0.005 0.000 1.085 58 I CA 1.236 62.532 61.300 -0.007 0.000 1.347 58 I CB -0.388 37.640 38.000 0.046 0.000 1.044 58 I HN 0.069 nan 8.210 nan 0.000 0.408 59 V N 1.077 121.033 119.914 0.069 0.000 2.287 59 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 59 V C 2.391 178.505 176.094 0.033 0.000 1.053 59 V CA 1.750 64.096 62.300 0.078 0.000 1.027 59 V CB -0.561 31.380 31.823 0.196 0.000 0.646 59 V HN 0.357 nan 8.190 nan 0.000 0.447 60 L N 0.145 121.335 121.223 -0.055 0.000 1.989 60 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 60 L C 2.777 179.595 176.870 -0.088 0.000 1.071 60 L CA 1.825 56.567 54.840 -0.164 0.000 0.749 60 L CB -0.912 40.937 42.059 -0.350 0.000 0.890 60 L HN 0.361 nan 8.230 nan 0.000 0.431 61 A N -0.030 122.748 122.820 -0.070 0.000 1.908 61 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 61 A C 2.254 179.908 177.584 0.117 0.000 1.181 61 A CA 1.658 53.680 52.037 -0.025 0.000 0.627 61 A CB -0.733 18.249 19.000 -0.029 0.000 0.818 61 A HN 0.386 nan 8.150 nan 0.000 0.445 62 L N -0.766 120.521 121.223 0.107 0.000 2.109 62 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 62 L C 2.775 179.901 176.870 0.426 0.000 1.086 62 L CA 1.799 56.766 54.840 0.212 0.000 0.760 62 L CB -0.467 41.602 42.059 0.016 0.000 0.910 62 L HN 0.685 nan 8.230 nan 0.000 0.437 63 T N -4.983 109.774 114.554 0.338 0.000 2.990 63 T HA 0.124 4.472 4.350 -0.002 0.000 0.249 63 T C 1.818 176.826 174.700 0.514 0.000 1.039 63 T CA -0.260 62.095 62.100 0.424 0.000 1.036 63 T CB 0.347 69.343 68.868 0.213 0.000 0.994 63 T HN 0.042 nan 8.240 nan 0.000 0.489 64 R N 0.772 121.425 120.500 0.255 0.000 2.435 64 R HA 0.550 4.889 4.340 -0.002 0.000 0.221 64 R C 1.372 177.409 176.300 -0.439 0.000 0.885 64 R CA 0.739 56.872 56.100 0.056 0.000 1.018 64 R CB 0.699 30.994 30.300 -0.009 0.000 1.259 64 R HN 0.588 nan 8.270 nan 0.000 0.597 65 G N 1.240 109.604 108.800 -0.727 0.000 2.384 65 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.204 65 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.204 65 G C -0.426 174.171 174.900 -0.505 0.000 1.237 65 G CA -0.099 44.314 45.100 -1.144 0.000 1.060 65 G HN 0.189 nan 8.290 nan 0.000 0.514 66 N N 0.309 118.759 118.700 -0.417 0.000 2.204 66 N HA 0.256 4.995 4.740 -0.002 0.000 0.219 66 N C -0.177 175.223 175.510 -0.184 0.000 1.151 66 N CA 0.292 53.205 53.050 -0.227 0.000 0.867 66 N CB 0.121 38.517 38.487 -0.151 0.000 1.043 66 N HN 0.453 nan 8.380 nan 0.000 0.516 67 K N 0.357 120.634 120.400 -0.205 0.000 2.579 67 K HA 0.294 4.613 4.320 -0.002 0.000 0.225 67 K C -2.156 174.365 176.600 -0.132 0.000 0.992 67 K CA -1.741 54.459 56.287 -0.145 0.000 1.018 67 K CB 2.154 34.574 32.500 -0.133 0.000 1.249 67 K HN -0.031 nan 8.250 nan 0.000 0.489 68 P HA -0.149 nan 4.420 nan 0.000 0.215 68 P C 1.187 178.436 177.300 -0.085 0.000 1.157 68 P CA 0.967 63.999 63.100 -0.113 0.000 0.863 68 P CB 0.296 31.938 31.700 -0.097 0.000 0.787 69 R N -0.428 120.033 120.500 -0.066 0.000 2.081 69 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 69 R C 2.432 178.706 176.300 -0.043 0.000 1.131 69 R CA 1.381 57.453 56.100 -0.047 0.000 0.960 69 R CB -0.296 29.981 30.300 -0.037 0.000 0.856 69 R HN -0.113 nan 8.270 nan 0.000 0.436 70 R N 1.375 121.845 120.500 -0.051 0.000 2.070 70 R HA -0.143 4.196 4.340 -0.002 0.000 0.233 70 R C 2.336 178.612 176.300 -0.039 0.000 1.137 70 R CA 2.415 58.489 56.100 -0.043 0.000 0.945 70 R CB -0.597 29.671 30.300 -0.054 0.000 0.845 70 R HN 0.434 nan 8.270 nan 0.000 0.430 71 M N -1.380 118.184 119.600 -0.060 0.000 2.358 71 M HA -0.066 4.412 4.480 -0.002 0.000 0.264 71 M C 1.889 178.177 176.300 -0.021 0.000 1.064 71 M CA 1.747 57.019 55.300 -0.047 0.000 1.093 71 M CB -0.420 32.127 32.600 -0.088 0.000 1.401 71 M HN 0.066 nan 8.290 nan 0.000 0.440 72 M N 0.644 120.228 119.600 -0.028 0.000 2.175 72 M HA -0.093 4.385 4.480 -0.002 0.000 0.264 72 M C 2.305 178.613 176.300 0.014 0.000 1.063 72 M CA 1.762 57.059 55.300 -0.005 0.000 1.119 72 M CB -0.468 32.124 32.600 -0.013 0.000 1.377 72 M HN 0.369 nan 8.290 nan 0.000 0.415 73 M N 0.155 119.760 119.600 0.007 0.000 2.151 73 M HA -0.227 4.252 4.480 -0.002 0.000 0.256 73 M C 0.469 176.785 176.300 0.026 0.000 1.072 73 M CA 1.596 56.904 55.300 0.014 0.000 1.090 73 M CB -0.472 32.134 32.600 0.010 0.000 1.294 73 M HN 0.036 nan 8.290 nan 0.000 0.415 74 K N 1.126 121.546 120.400 0.033 0.000 2.291 74 K HA 0.476 4.795 4.320 -0.002 0.000 0.242 74 K C -0.787 175.853 176.600 0.065 0.000 1.098 74 K CA 0.264 56.579 56.287 0.047 0.000 1.036 74 K CB 0.548 33.078 32.500 0.051 0.000 1.655 74 K HN 0.351 nan 8.250 nan 0.000 0.432 75 M N 0.232 119.872 119.600 0.066 0.000 2.578 75 M HA 0.108 4.587 4.480 -0.002 0.000 0.276 75 M C -0.097 176.248 176.300 0.075 0.000 1.245 75 M CA -0.699 54.655 55.300 0.090 0.000 0.871 75 M CB 2.488 35.153 32.600 0.108 0.000 1.722 75 M HN 0.408 nan 8.290 nan 0.000 0.473 76 S N 0.664 116.411 115.700 0.079 0.000 2.580 76 S HA 0.071 4.540 4.470 -0.002 0.000 0.261 76 S C 0.836 175.470 174.600 0.057 0.000 1.366 76 S CA 0.121 58.356 58.200 0.058 0.000 0.996 76 S CB 0.465 63.694 63.200 0.048 0.000 0.902 76 S HN 0.873 nan 8.310 nan 0.000 0.566 77 K N 0.276 120.701 120.400 0.042 0.000 2.097 77 K HA -0.161 4.157 4.320 -0.002 0.000 0.205 77 K C 1.988 178.614 176.600 0.044 0.000 1.050 77 K CA 1.453 57.763 56.287 0.039 0.000 0.938 77 K CB -0.423 32.094 32.500 0.028 0.000 0.718 77 K HN 0.797 nan 8.250 nan 0.000 0.442 78 E N 1.163 121.386 120.200 0.038 0.000 2.058 78 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 78 E C 2.117 178.761 176.600 0.072 0.000 0.997 78 E CA 1.710 58.131 56.400 0.035 0.000 0.801 78 E CB -0.371 29.333 29.700 0.006 0.000 0.746 78 E HN 0.499 nan 8.360 nan 0.000 0.450 79 G N 0.830 109.693 108.800 0.104 0.000 2.394 79 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.215 79 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.215 79 G C 1.561 176.587 174.900 0.210 0.000 1.165 79 G CA 0.709 45.952 45.100 0.239 0.000 0.784 79 G HN 0.215 nan 8.290 nan 0.000 0.535 80 K N 0.522 120.994 120.400 0.120 0.000 2.057 80 K HA 0.005 4.323 4.320 -0.002 0.000 0.207 80 K C 2.721 179.358 176.600 0.062 0.000 1.049 80 K CA 1.289 57.620 56.287 0.073 0.000 0.931 80 K CB -0.252 32.278 32.500 0.051 0.000 0.714 80 K HN 0.216 nan 8.250 nan 0.000 0.440 81 A N 0.235 123.095 122.820 0.067 0.000 1.929 81 A HA -0.081 4.237 4.320 -0.002 0.000 0.216 81 A C 2.124 179.751 177.584 0.071 0.000 1.176 81 A CA 1.835 53.905 52.037 0.055 0.000 0.628 81 A CB -0.734 18.294 19.000 0.046 0.000 0.816 81 A HN 0.381 nan 8.150 nan 0.000 0.444 82 T N -0.215 114.408 114.554 0.115 0.000 2.708 82 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 82 T C 1.890 176.654 174.700 0.107 0.000 1.037 82 T CA 1.698 63.888 62.100 0.151 0.000 1.146 82 T CB -0.395 68.641 68.868 0.281 0.000 0.865 82 T HN 0.149 nan 8.240 nan 0.000 0.435 83 V N 1.601 121.552 119.914 0.062 0.000 2.407 83 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 83 V C 2.668 178.752 176.094 -0.016 0.000 1.055 83 V CA 1.482 63.751 62.300 -0.053 0.000 1.049 83 V CB -0.521 31.230 31.823 -0.119 0.000 0.662 83 V HN 0.457 nan 8.190 nan 0.000 0.455 84 E N 0.676 120.881 120.200 0.008 0.000 2.051 84 E HA -0.222 4.126 4.350 -0.002 0.000 0.192 84 E C 2.296 178.907 176.600 0.018 0.000 0.991 84 E CA 1.640 58.045 56.400 0.007 0.000 0.799 84 E CB -0.165 29.542 29.700 0.012 0.000 0.748 84 E HN 0.517 nan 8.360 nan 0.000 0.449 85 A N 1.215 124.057 122.820 0.036 0.000 1.933 85 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 85 A C 2.443 180.073 177.584 0.077 0.000 1.175 85 A CA 1.200 53.266 52.037 0.047 0.000 0.628 85 A CB -0.673 18.362 19.000 0.059 0.000 0.814 85 A HN 0.290 nan 8.150 nan 0.000 0.444 86 L N -0.722 120.559 121.223 0.096 0.000 2.046 86 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 86 L C 2.476 179.436 176.870 0.149 0.000 1.077 86 L CA 1.206 56.147 54.840 0.169 0.000 0.747 86 L CB -0.505 41.590 42.059 0.059 0.000 0.896 86 L HN 0.371 nan 8.230 nan 0.000 0.432 87 I N -0.031 120.566 120.570 0.045 0.000 2.226 87 I HA -0.300 3.868 4.170 -0.002 0.000 0.245 87 I C 2.224 178.336 176.117 -0.008 0.000 1.100 87 I CA 1.155 62.462 61.300 0.011 0.000 1.374 87 I CB -0.352 37.637 38.000 -0.019 0.000 1.057 87 I HN 0.355 nan 8.210 nan 0.000 0.413 88 N N 0.748 119.440 118.700 -0.014 0.000 2.142 88 N HA -0.184 4.555 4.740 -0.002 0.000 0.186 88 N C 1.779 177.221 175.510 -0.114 0.000 1.023 88 N CA 1.168 54.185 53.050 -0.056 0.000 0.852 88 N CB -0.218 38.247 38.487 -0.038 0.000 0.998 88 N HN 0.341 nan 8.380 nan 0.000 0.424 89 K N -0.279 120.064 120.400 -0.095 0.000 2.062 89 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 89 K C 0.792 177.094 176.600 -0.497 0.000 1.051 89 K CA 1.088 57.214 56.287 -0.268 0.000 0.941 89 K CB -0.016 32.329 32.500 -0.259 0.000 0.719 89 K HN 0.182 nan 8.250 nan 0.000 0.440 90 Y N 0.880 121.085 120.300 -0.158 0.000 2.485 90 Y HA 0.244 4.792 4.550 -0.002 0.000 0.260 90 Y C -0.316 175.398 175.900 -0.309 0.000 1.173 90 Y CA -0.274 57.713 58.100 -0.189 0.000 1.252 90 Y CB 0.505 38.983 38.460 0.030 0.000 1.123 90 Y HN -0.072 nan 8.280 nan 0.000 0.524 91 K N 0.942 121.209 120.400 -0.221 0.000 3.177 91 K HA -0.225 4.094 4.320 -0.002 0.000 0.266 91 K C -0.600 175.970 176.600 -0.051 0.000 0.937 91 K CA 0.308 56.494 56.287 -0.168 0.000 0.702 91 K CB -1.943 30.397 32.500 -0.267 0.000 1.365 91 K HN 0.431 nan 8.250 nan 0.000 0.466 92 L N 1.155 122.374 121.223 -0.007 0.000 2.499 92 L HA 0.043 4.382 4.340 -0.002 0.000 0.273 92 L C 1.115 177.972 176.870 -0.022 0.000 1.195 92 L CA 0.538 55.378 54.840 -0.001 0.000 0.882 92 L CB 0.229 42.281 42.059 -0.012 0.000 1.133 92 L HN 0.099 nan 8.230 nan 0.000 0.483 93 K N 2.744 123.132 120.400 -0.020 0.000 2.316 93 K HA 0.607 4.926 4.320 -0.002 0.000 0.234 93 K C -0.817 175.759 176.600 -0.039 0.000 1.054 93 K CA -0.912 55.360 56.287 -0.025 0.000 0.879 93 K CB 1.501 33.994 32.500 -0.012 0.000 1.252 93 K HN 0.412 nan 8.250 nan 0.000 0.471 94 E N -0.836 119.341 120.200 -0.038 0.000 2.235 94 E HA 0.551 4.900 4.350 -0.002 0.000 0.265 94 E C 0.131 176.710 176.600 -0.035 0.000 0.940 94 E CA -0.237 56.135 56.400 -0.047 0.000 0.819 94 E CB 1.510 31.181 29.700 -0.049 0.000 1.206 94 E HN 0.733 nan 8.360 nan 0.000 0.409 95 G N 1.790 110.567 108.800 -0.039 0.000 2.512 95 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 95 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 95 G C -0.377 174.513 174.900 -0.018 0.000 1.199 95 G CA -0.084 45.002 45.100 -0.023 0.000 0.941 95 G HN 0.555 nan 8.290 nan 0.000 0.569 96 N N 2.437 121.136 118.700 -0.001 0.000 2.818 96 N HA 0.482 5.221 4.740 -0.002 0.000 0.301 96 N C -1.946 173.578 175.510 0.023 0.000 1.821 96 N CA -0.572 52.487 53.050 0.014 0.000 0.930 96 N CB 1.198 39.703 38.487 0.029 0.000 1.263 96 N HN 0.649 nan 8.380 nan 0.000 0.487 97 P HA 0.156 nan 4.420 nan 0.000 0.275 97 P C 0.368 177.692 177.300 0.039 0.000 1.270 97 P CA -0.363 62.752 63.100 0.024 0.000 0.791 97 P CB 0.482 32.193 31.700 0.019 0.000 1.089 98 S N -0.400 115.323 115.700 0.038 0.000 2.606 98 S HA 0.022 4.491 4.470 -0.002 0.000 0.257 98 S C 1.358 175.992 174.600 0.057 0.000 1.327 98 S CA -0.196 58.030 58.200 0.043 0.000 0.984 98 S CB 0.287 63.506 63.200 0.032 0.000 0.941 98 S HN 0.581 nan 8.310 nan 0.000 0.576 99 R N 0.045 120.577 120.500 0.053 0.000 2.293 99 R HA -0.015 4.324 4.340 -0.002 0.000 0.219 99 R C -0.032 176.296 176.300 0.047 0.000 1.091 99 R CA 1.422 57.556 56.100 0.058 0.000 1.004 99 R CB -0.668 29.647 30.300 0.025 0.000 0.865 99 R HN 0.610 nan 8.270 nan 0.000 0.469 100 D N 0.813 121.239 120.400 0.043 0.000 2.325 100 D HA 0.095 4.734 4.640 -0.002 0.000 0.225 100 D C -0.300 176.049 176.300 0.082 0.000 1.096 100 D CA 0.400 54.428 54.000 0.047 0.000 0.844 100 D CB 0.416 41.238 40.800 0.037 0.000 0.925 100 D HN 0.289 nan 8.370 nan 0.000 0.513 101 E N 0.645 120.894 120.200 0.083 0.000 2.288 101 E HA 0.404 4.753 4.350 -0.002 0.000 0.268 101 E C -0.241 176.415 176.600 0.093 0.000 0.885 101 E CA -0.675 55.782 56.400 0.095 0.000 0.767 101 E CB 2.918 32.654 29.700 0.059 0.000 1.220 101 E HN 0.021 nan 8.360 nan 0.000 0.427 102 L N 1.424 122.713 121.223 0.111 0.000 2.357 102 L HA 0.473 4.811 4.340 -0.002 0.000 0.273 102 L C 0.662 177.547 176.870 0.024 0.000 1.080 102 L CA -0.358 54.534 54.840 0.087 0.000 0.803 102 L CB 1.358 43.510 42.059 0.156 0.000 1.174 102 L HN 0.619 nan 8.230 nan 0.000 0.443 103 T N -1.479 113.061 114.554 -0.022 0.000 2.901 103 T HA 0.446 4.794 4.350 -0.002 0.000 0.293 103 T C 0.966 175.619 174.700 -0.079 0.000 1.084 103 T CA -0.903 61.163 62.100 -0.058 0.000 1.008 103 T CB 1.294 70.113 68.868 -0.082 0.000 1.170 103 T HN 0.401 nan 8.240 nan 0.000 0.509 104 L N 1.108 122.276 121.223 -0.092 0.000 2.012 104 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 104 L C 3.120 179.939 176.870 -0.085 0.000 1.073 104 L CA 1.905 56.686 54.840 -0.098 0.000 0.748 104 L CB -0.692 41.294 42.059 -0.121 0.000 0.891 104 L HN 0.916 nan 8.230 nan 0.000 0.431 105 S N -0.114 115.532 115.700 -0.089 0.000 2.382 105 S HA -0.193 4.276 4.470 -0.002 0.000 0.228 105 S C 2.135 176.637 174.600 -0.164 0.000 1.027 105 S CA 1.196 59.354 58.200 -0.069 0.000 0.991 105 S CB -0.126 63.039 63.200 -0.059 0.000 0.823 105 S HN 0.327 nan 8.310 nan 0.000 0.469 106 R N 0.016 120.352 120.500 -0.274 0.000 2.092 106 R HA 0.003 4.342 4.340 -0.002 0.000 0.231 106 R C 2.291 178.530 176.300 -0.102 0.000 1.119 106 R CA 1.407 57.256 56.100 -0.418 0.000 0.970 106 R CB -0.565 29.524 30.300 -0.351 0.000 0.864 106 R HN 0.337 nan 8.270 nan 0.000 0.440 107 V N 0.950 120.836 119.914 -0.048 0.000 2.295 107 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 107 V C 2.417 178.538 176.094 0.045 0.000 1.049 107 V CA 2.051 64.362 62.300 0.019 0.000 1.024 107 V CB -0.627 31.185 31.823 -0.017 0.000 0.648 107 V HN 0.410 nan 8.190 nan 0.000 0.447 108 A N -0.253 122.569 122.820 0.003 0.000 1.930 108 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 108 A C 2.372 179.993 177.584 0.061 0.000 1.175 108 A CA 1.991 54.025 52.037 -0.005 0.000 0.627 108 A CB -0.672 18.278 19.000 -0.083 0.000 0.815 108 A HN 0.565 nan 8.150 nan 0.000 0.443 109 A N -0.294 122.592 122.820 0.111 0.000 1.929 109 A HA 0.276 4.595 4.320 -0.002 0.000 0.216 109 A C 2.425 180.195 177.584 0.310 0.000 1.176 109 A CA 1.671 53.847 52.037 0.231 0.000 0.628 109 A CB -0.842 18.319 19.000 0.268 0.000 0.816 109 A HN 1.004 nan 8.150 nan 0.000 0.444 110 A N -0.676 122.328 122.820 0.306 0.000 2.015 110 A HA 0.171 4.490 4.320 -0.002 0.000 0.219 110 A C 1.342 179.132 177.584 0.344 0.000 1.163 110 A CA 0.901 53.120 52.037 0.303 0.000 0.646 110 A CB -0.354 18.764 19.000 0.197 0.000 0.806 110 A HN 0.424 nan 8.150 nan 0.000 0.448 111 L N -0.520 120.844 121.223 0.234 0.000 3.096 111 L HA 0.309 4.648 4.340 -0.002 0.000 0.247 111 L C 1.759 178.682 176.870 0.089 0.000 1.321 111 L CA -0.007 54.946 54.840 0.188 0.000 1.044 111 L CB 0.386 42.556 42.059 0.183 0.000 1.434 111 L HN 0.310 nan 8.230 nan 0.000 0.533 112 A N 0.550 123.419 122.820 0.081 0.000 1.940 112 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 112 A C 2.311 179.850 177.584 -0.075 0.000 1.176 112 A CA 1.903 53.952 52.037 0.020 0.000 0.631 112 A CB -0.635 18.384 19.000 0.032 0.000 0.814 112 A HN 0.562 nan 8.150 nan 0.000 0.446 113 G N -0.534 108.106 108.800 -0.267 0.000 2.440 113 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 113 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 113 G C 1.798 176.665 174.900 -0.054 0.000 1.154 113 G CA 0.988 45.795 45.100 -0.488 0.000 0.767 113 G HN 0.586 nan 8.290 nan 0.000 0.552 114 R N -0.477 120.020 120.500 -0.005 0.000 2.073 114 R HA 0.001 4.340 4.340 -0.002 0.000 0.229 114 R C 2.883 179.173 176.300 -0.017 0.000 1.120 114 R CA 1.504 57.643 56.100 0.065 0.000 0.967 114 R CB -0.734 29.626 30.300 0.100 0.000 0.862 114 R HN 0.266 nan 8.270 nan 0.000 0.436 115 T N 0.635 115.156 114.554 -0.054 0.000 2.674 115 T HA -0.180 4.168 4.350 -0.002 0.000 0.265 115 T C 2.059 176.637 174.700 -0.203 0.000 1.039 115 T CA 1.405 63.413 62.100 -0.153 0.000 1.150 115 T CB -0.317 68.460 68.868 -0.152 0.000 0.864 115 T HN 0.351 nan 8.240 nan 0.000 0.427 116 C N 1.101 120.329 119.300 -0.120 0.000 2.432 116 C HA -0.017 4.442 4.460 -0.002 0.000 0.280 116 C C 2.857 177.647 174.990 -0.335 0.000 1.353 116 C CA 0.504 59.421 59.018 -0.168 0.000 1.766 116 C CB -1.017 26.727 27.740 0.008 0.000 1.924 116 C HN 0.530 nan 8.230 nan 0.000 0.509 117 Q N 1.397 121.041 119.800 -0.261 0.000 2.172 117 Q HA 0.065 4.404 4.340 -0.002 0.000 0.200 117 Q C 2.144 177.950 176.000 -0.324 0.000 0.964 117 Q CA 1.723 57.396 55.803 -0.218 0.000 0.855 117 Q CB -0.396 28.366 28.738 0.039 0.000 0.918 117 Q HN 0.584 nan 8.270 nan 0.000 0.444 118 A N 0.131 122.671 122.820 -0.467 0.000 1.972 118 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 118 A C 1.957 179.222 177.584 -0.532 0.000 1.169 118 A CA 1.167 52.692 52.037 -0.854 0.000 0.635 118 A CB -0.695 17.614 19.000 -1.152 0.000 0.810 118 A HN 0.460 nan 8.150 nan 0.000 0.446 119 L N -0.451 120.525 121.223 -0.412 0.000 2.187 119 L HA -0.180 4.158 4.340 -0.002 0.000 0.213 119 L C 2.408 179.100 176.870 -0.297 0.000 1.100 119 L CA 0.862 55.514 54.840 -0.314 0.000 0.765 119 L CB -0.674 41.192 42.059 -0.323 0.000 0.904 119 L HN 0.244 nan 8.230 nan 0.000 0.437 120 V N -0.765 118.916 119.914 -0.388 0.000 2.287 120 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 120 V C 2.336 178.340 176.094 -0.149 0.000 1.053 120 V CA 1.721 63.834 62.300 -0.312 0.000 1.027 120 V CB -0.355 31.265 31.823 -0.339 0.000 0.646 120 V HN 0.233 nan 8.190 nan 0.000 0.447 121 V N -0.658 119.178 119.914 -0.130 0.000 2.591 121 V HA -0.033 4.085 4.120 -0.002 0.000 0.249 121 V C 1.818 177.938 176.094 0.044 0.000 1.053 121 V CA 1.306 63.592 62.300 -0.024 0.000 1.068 121 V CB -0.288 31.543 31.823 0.012 0.000 0.689 121 V HN 0.446 nan 8.190 nan 0.000 0.462 122 L N -0.369 120.843 121.223 -0.019 0.000 2.628 122 L HA 0.144 4.482 4.340 -0.002 0.000 0.229 122 L C 2.318 179.323 176.870 0.225 0.000 1.137 122 L CA 0.289 55.198 54.840 0.114 0.000 0.909 122 L CB -0.157 41.848 42.059 -0.089 0.000 1.137 122 L HN 0.296 nan 8.230 nan 0.000 0.470 123 S N 0.855 116.613 115.700 0.097 0.000 2.381 123 S HA -0.228 4.240 4.470 -0.002 0.000 0.230 123 S C 1.767 176.416 174.600 0.081 0.000 1.052 123 S CA 1.709 59.941 58.200 0.053 0.000 1.068 123 S CB 0.024 63.225 63.200 0.002 0.000 0.918 123 S HN 0.446 nan 8.310 nan 0.000 0.448 124 E N -0.929 119.318 120.200 0.078 0.000 2.502 124 E HA 0.001 4.350 4.350 -0.002 0.000 0.194 124 E C 0.923 177.457 176.600 -0.110 0.000 1.062 124 E CA 0.236 56.604 56.400 -0.054 0.000 0.867 124 E CB -0.136 29.471 29.700 -0.155 0.000 0.888 124 E HN 0.780 nan 8.360 nan 0.000 0.510 125 W N 0.617 121.924 121.300 0.011 0.000 3.211 125 W HA 0.207 4.866 4.660 -0.001 0.000 0.292 125 W C 0.653 177.197 176.519 0.041 0.000 1.268 125 W CA -0.287 57.081 57.345 0.039 0.000 1.702 125 W CB 0.129 29.626 29.460 0.062 0.000 1.092 125 W HN -0.135 nan 8.180 nan 0.000 0.643 126 L N 1.661 123.018 121.223 0.223 0.000 2.439 126 L HA 0.206 4.545 4.340 -0.002 0.000 0.261 126 L C -0.877 175.997 176.870 0.006 0.000 1.153 126 L CA -1.866 53.058 54.840 0.141 0.000 0.808 126 L CB 0.308 42.452 42.059 0.141 0.000 1.126 126 L HN -0.335 nan 8.230 nan 0.000 0.460 127 P HA -0.102 nan 4.420 nan 0.000 0.218 127 P C -0.153 177.073 177.300 -0.122 0.000 1.148 127 P CA 0.938 63.850 63.100 -0.312 0.000 0.822 127 P CB 0.164 31.463 31.700 -0.669 0.000 0.784 128 V N 0.041 119.989 119.914 0.057 0.000 2.409 128 V HA 0.257 4.375 4.120 -0.002 0.000 0.291 128 V C 0.541 176.678 176.094 0.071 0.000 1.020 128 V CA -0.714 61.620 62.300 0.056 0.000 0.848 128 V CB 1.140 33.029 31.823 0.110 0.000 0.990 128 V HN 0.068 nan 8.190 nan 0.000 0.430 129 T N 1.823 116.385 114.554 0.013 0.000 2.874 129 T HA 0.407 4.756 4.350 -0.002 0.000 0.281 129 T C 1.558 176.263 174.700 0.008 0.000 0.994 129 T CA 0.212 62.319 62.100 0.011 0.000 1.015 129 T CB 1.615 70.472 68.868 -0.020 0.000 1.028 129 T HN 0.741 nan 8.240 nan 0.000 0.523 130 G N 0.786 109.592 108.800 0.011 0.000 2.469 130 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.219 130 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.219 130 G C 1.466 176.373 174.900 0.011 0.000 1.150 130 G CA 1.311 46.423 45.100 0.020 0.000 0.763 130 G HN 0.798 nan 8.290 nan 0.000 0.561 131 T N 0.871 115.422 114.554 -0.006 0.000 2.720 131 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 131 T C 2.621 177.310 174.700 -0.019 0.000 1.037 131 T CA 1.814 63.907 62.100 -0.012 0.000 1.144 131 T CB -0.539 68.314 68.868 -0.024 0.000 0.864 131 T HN 0.313 nan 8.240 nan 0.000 0.444 132 T N 2.541 117.077 114.554 -0.030 0.000 2.708 132 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 132 T C 2.072 176.736 174.700 -0.060 0.000 1.037 132 T CA 1.029 63.103 62.100 -0.043 0.000 1.146 132 T CB -0.284 68.555 68.868 -0.048 0.000 0.865 132 T HN 0.176 nan 8.240 nan 0.000 0.435 133 M N 1.571 121.121 119.600 -0.082 0.000 2.149 133 M HA -0.092 4.387 4.480 -0.002 0.000 0.261 133 M C 1.794 178.059 176.300 -0.059 0.000 1.064 133 M CA 1.301 56.496 55.300 -0.174 0.000 1.102 133 M CB -1.251 31.156 32.600 -0.322 0.000 1.369 133 M HN 0.150 nan 8.290 nan 0.000 0.408 134 D N 0.058 120.466 120.400 0.013 0.000 2.218 134 D HA -0.066 4.573 4.640 -0.002 0.000 0.204 134 D C 2.029 178.342 176.300 0.021 0.000 0.976 134 D CA 1.367 55.394 54.000 0.045 0.000 0.853 134 D CB -0.462 40.361 40.800 0.038 0.000 0.939 134 D HN 0.473 nan 8.370 nan 0.000 0.481 135 G N 0.200 108.998 108.800 -0.004 0.000 2.443 135 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.219 135 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.219 135 G C 1.681 176.578 174.900 -0.005 0.000 1.131 135 G CA 0.260 45.355 45.100 -0.007 0.000 0.775 135 G HN 0.271 nan 8.290 nan 0.000 0.547 136 L N -0.684 120.530 121.223 -0.015 0.000 2.202 136 L HA 0.265 4.604 4.340 -0.002 0.000 0.205 136 L C 1.078 177.968 176.870 0.034 0.000 1.083 136 L CA 0.522 55.357 54.840 -0.007 0.000 0.790 136 L CB 0.233 42.265 42.059 -0.045 0.000 0.942 136 L HN 0.186 nan 8.230 nan 0.000 0.452 137 S N -0.862 114.876 115.700 0.063 0.000 2.649 137 S HA 0.440 4.908 4.470 -0.002 0.000 0.274 137 S C -2.675 171.998 174.600 0.121 0.000 1.176 137 S CA -1.292 56.975 58.200 0.112 0.000 0.988 137 S CB 1.494 64.810 63.200 0.193 0.000 1.071 137 S HN -0.257 nan 8.310 nan 0.000 0.478 138 P HA 0.216 nan 4.420 nan 0.000 0.266 138 P C 0.036 177.381 177.300 0.075 0.000 1.193 138 P CA 0.888 64.027 63.100 0.065 0.000 0.770 138 P CB 0.358 32.083 31.700 0.042 0.000 0.836 139 A N 1.385 124.242 122.820 0.063 0.000 2.687 139 A HA -0.259 4.059 4.320 -0.002 0.000 0.299 139 A C 0.075 177.684 177.584 0.042 0.000 1.497 139 A CA 0.308 52.370 52.037 0.041 0.000 0.751 139 A CB -2.746 16.263 19.000 0.015 0.000 1.048 139 A HN 0.538 nan 8.150 nan 0.000 0.464 140 Y N 0.072 120.362 120.300 -0.017 0.000 2.620 140 Y HA 0.399 4.948 4.550 -0.002 0.000 0.330 140 Y C -1.962 173.906 175.900 -0.054 0.000 1.186 140 Y CA -0.919 57.166 58.100 -0.026 0.000 1.467 140 Y CB 0.544 38.993 38.460 -0.018 0.000 1.262 140 Y HN 0.343 nan 8.280 nan 0.000 0.550 141 P HA 0.118 nan 4.420 nan 0.000 0.270 141 P C -0.185 176.903 177.300 -0.354 0.000 1.242 141 P CA 0.031 62.852 63.100 -0.465 0.000 0.768 141 P CB 0.925 32.323 31.700 -0.504 0.000 0.820 142 R N 1.844 122.211 120.500 -0.222 0.000 2.120 142 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 142 R C 1.463 177.540 176.300 -0.372 0.000 1.123 142 R CA 1.572 57.522 56.100 -0.250 0.000 0.975 142 R CB -1.137 28.984 30.300 -0.299 0.000 0.866 142 R HN 0.630 nan 8.270 nan 0.000 0.446 143 H N -1.149 117.710 119.070 -0.351 0.000 2.518 143 H HA 0.019 4.574 4.556 -0.002 0.000 0.289 143 H C 1.316 176.356 175.328 -0.481 0.000 1.051 143 H CA 1.221 57.005 56.048 -0.440 0.000 1.280 143 H CB -0.031 29.428 29.762 -0.506 0.000 1.380 143 H HN 0.100 nan 8.280 nan 0.000 0.566 144 M N -0.314 118.964 119.600 -0.536 0.000 2.561 144 M HA 0.069 4.548 4.480 -0.002 0.000 0.238 144 M C 0.408 176.422 176.300 -0.477 0.000 1.131 144 M CA 0.507 55.332 55.300 -0.792 0.000 1.046 144 M CB 0.359 32.532 32.600 -0.712 0.000 1.532 144 M HN 0.232 nan 8.290 nan 0.000 0.497 145 M N 0.373 119.652 119.600 -0.535 0.000 3.057 145 M HA 0.121 4.600 4.480 -0.002 0.000 0.246 145 M C -0.301 175.431 176.300 -0.946 0.000 1.289 145 M CA 0.344 55.026 55.300 -1.029 0.000 1.161 145 M CB -0.432 31.893 32.600 -0.459 0.000 1.302 145 M HN 0.084 nan 8.290 nan 0.000 0.483 146 H N -1.127 117.493 119.070 -0.750 0.000 3.079 146 H HA 0.198 4.752 4.556 -0.002 0.000 0.356 146 H C -2.581 172.788 175.328 0.069 0.000 1.221 146 H CA -1.053 54.807 56.048 -0.314 0.000 1.185 146 H CB 2.715 32.381 29.762 -0.160 0.000 1.882 146 H HN -0.133 nan 8.280 nan 0.000 0.543 147 P HA -0.173 nan 4.420 nan 0.000 0.219 147 P C 1.423 178.842 177.300 0.198 0.000 1.146 147 P CA 1.994 65.136 63.100 0.069 0.000 0.808 147 P CB 0.121 31.771 31.700 -0.084 0.000 0.779 148 S N -1.452 114.425 115.700 0.294 0.000 2.469 148 S HA -0.199 4.270 4.470 -0.002 0.000 0.238 148 S C 1.791 176.495 174.600 0.174 0.000 0.998 148 S CA 0.490 58.867 58.200 0.295 0.000 0.957 148 S CB -1.742 61.675 63.200 0.361 0.000 0.764 148 S HN 0.063 nan 8.310 nan 0.000 0.514 149 F N 2.991 122.943 119.950 0.003 0.000 2.202 149 F HA -0.025 4.501 4.527 -0.002 0.000 0.301 149 F C 2.390 178.067 175.800 -0.206 0.000 1.082 149 F CA 0.718 58.629 58.000 -0.148 0.000 1.313 149 F CB -0.881 37.921 39.000 -0.329 0.000 1.024 149 F HN 0.313 nan 8.300 nan 0.000 0.495 150 A N 0.360 123.029 122.820 -0.252 0.000 1.986 150 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 150 A C 2.412 179.867 177.584 -0.214 0.000 1.171 150 A CA 1.589 53.496 52.037 -0.216 0.000 0.640 150 A CB -1.826 17.214 19.000 0.067 0.000 0.811 150 A HN 0.505 nan 8.150 nan 0.000 0.451 151 G N -1.829 106.895 108.800 -0.127 0.000 2.776 151 G HA2 0.042 4.001 3.960 -0.002 0.000 0.209 151 G HA3 0.042 4.001 3.960 -0.002 0.000 0.209 151 G C 1.099 175.896 174.900 -0.171 0.000 1.145 151 G CA 0.678 45.736 45.100 -0.070 0.000 0.791 151 G HN 0.397 nan 8.290 nan 0.000 0.530 152 M N 0.632 120.010 119.600 -0.370 0.000 2.371 152 M HA 0.236 4.714 4.480 -0.002 0.000 0.246 152 M C 0.170 176.232 176.300 -0.396 0.000 1.103 152 M CA 0.134 55.208 55.300 -0.376 0.000 1.010 152 M CB 0.840 33.188 32.600 -0.420 0.000 1.457 152 M HN -0.151 nan 8.290 nan 0.000 0.486 153 V N 2.153 121.819 119.914 -0.413 0.000 2.461 153 V HA 0.088 4.206 4.120 -0.002 0.000 0.275 153 V C -0.142 175.868 176.094 -0.140 0.000 1.047 153 V CA -0.705 61.422 62.300 -0.289 0.000 0.955 153 V CB 1.276 32.947 31.823 -0.253 0.000 0.988 153 V HN 0.157 nan 8.190 nan 0.000 0.471 154 D N 8.089 128.426 120.400 -0.104 0.000 2.365 154 D HA 0.245 4.884 4.640 -0.002 0.000 0.237 154 D C -1.163 175.052 176.300 -0.142 0.000 1.190 154 D CA -2.159 51.780 54.000 -0.101 0.000 0.867 154 D CB 1.675 42.434 40.800 -0.070 0.000 1.050 154 D HN 0.265 nan 8.370 nan 0.000 0.491 155 P HA -0.102 nan 4.420 nan 0.000 0.234 155 P C 0.883 178.057 177.300 -0.211 0.000 1.167 155 P CA 0.490 63.493 63.100 -0.162 0.000 0.763 155 P CB 0.093 31.718 31.700 -0.126 0.000 0.835 156 S N -1.279 114.211 115.700 -0.350 0.000 2.603 156 S HA 0.041 4.509 4.470 -0.002 0.000 0.220 156 S C 0.899 175.435 174.600 -0.106 0.000 0.967 156 S CA -0.314 57.738 58.200 -0.247 0.000 0.920 156 S CB -1.196 61.816 63.200 -0.314 0.000 0.773 156 S HN 0.020 nan 8.310 nan 0.000 0.529 157 L N 2.163 123.348 121.223 -0.064 0.000 2.483 157 L HA 0.261 4.600 4.340 -0.002 0.000 0.275 157 L C -2.064 174.805 176.870 -0.002 0.000 1.220 157 L CA -1.822 53.031 54.840 0.022 0.000 0.833 157 L CB -0.219 41.894 42.059 0.090 0.000 1.102 157 L HN 0.067 nan 8.230 nan 0.000 0.490 158 P HA -0.072 nan 4.420 nan 0.000 0.264 158 P C 0.692 177.910 177.300 -0.138 0.000 1.179 158 P CA 0.350 63.351 63.100 -0.165 0.000 0.763 158 P CB 0.576 32.013 31.700 -0.440 0.000 0.806 159 G N 2.716 111.448 108.800 -0.114 0.000 2.505 159 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 159 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 159 G C 1.028 175.913 174.900 -0.025 0.000 1.145 159 G CA 0.766 45.834 45.100 -0.053 0.000 0.761 159 G HN 0.434 nan 8.290 nan 0.000 0.571 160 D N -0.468 119.884 120.400 -0.080 0.000 2.178 160 D HA -0.071 4.567 4.640 -0.002 0.000 0.202 160 D C 2.155 178.555 176.300 0.167 0.000 0.974 160 D CA 0.752 54.757 54.000 0.008 0.000 0.841 160 D CB -0.186 40.593 40.800 -0.034 0.000 0.953 160 D HN 0.360 nan 8.370 nan 0.000 0.478 161 Y N 0.544 120.858 120.300 0.023 0.000 2.220 161 Y HA -0.029 4.520 4.550 -0.002 0.000 0.291 161 Y C 2.229 178.149 175.900 0.033 0.000 1.129 161 Y CA -0.217 57.898 58.100 0.025 0.000 1.161 161 Y CB -1.064 37.404 38.460 0.013 0.000 0.997 161 Y HN -0.058 nan 8.280 nan 0.000 0.522 162 L N 0.656 121.990 121.223 0.185 0.000 2.012 162 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 162 L C 2.357 179.296 176.870 0.115 0.000 1.073 162 L CA 1.798 56.705 54.840 0.113 0.000 0.748 162 L CB -0.590 41.504 42.059 0.058 0.000 0.891 162 L HN 0.031 nan 8.230 nan 0.000 0.431 163 R N -0.946 119.620 120.500 0.111 0.000 2.092 163 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 163 R C 2.223 178.600 176.300 0.128 0.000 1.119 163 R CA 1.172 57.339 56.100 0.111 0.000 0.970 163 R CB -0.529 29.829 30.300 0.097 0.000 0.864 163 R HN 0.536 nan 8.270 nan 0.000 0.440 164 A N 1.223 124.126 122.820 0.138 0.000 1.902 164 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 164 A C 2.064 179.721 177.584 0.121 0.000 1.181 164 A CA 1.042 53.157 52.037 0.131 0.000 0.623 164 A CB -0.320 18.758 19.000 0.130 0.000 0.818 164 A HN 0.103 nan 8.150 nan 0.000 0.443 165 I N -0.230 120.420 120.570 0.134 0.000 2.202 165 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 165 I C 2.451 178.694 176.117 0.210 0.000 1.091 165 I CA 1.276 62.673 61.300 0.163 0.000 1.368 165 I CB -1.017 37.092 38.000 0.181 0.000 1.058 165 I HN 0.308 nan 8.210 nan 0.000 0.410 166 L N 0.074 121.407 121.223 0.183 0.000 2.072 166 L HA -0.200 4.139 4.340 -0.002 0.000 0.205 166 L C 2.224 179.146 176.870 0.088 0.000 1.079 166 L CA 1.113 56.070 54.840 0.195 0.000 0.752 166 L CB -0.598 41.556 42.059 0.159 0.000 0.906 166 L HN 0.187 nan 8.230 nan 0.000 0.436 167 D N 0.378 120.807 120.400 0.049 0.000 2.097 167 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 167 D C 2.229 178.487 176.300 -0.071 0.000 0.989 167 D CA 1.562 55.524 54.000 -0.063 0.000 0.827 167 D CB -0.047 40.848 40.800 0.159 0.000 0.966 167 D HN 0.294 nan 8.370 nan 0.000 0.456 168 A N 0.358 123.222 122.820 0.074 0.000 1.877 168 A HA -0.247 4.071 4.320 -0.002 0.000 0.216 168 A C 2.079 179.766 177.584 0.170 0.000 1.186 168 A CA 2.109 54.219 52.037 0.121 0.000 0.620 168 A CB -0.954 18.072 19.000 0.043 0.000 0.822 168 A HN 0.358 nan 8.150 nan 0.000 0.443 169 H N 0.185 119.273 119.070 0.030 0.000 2.389 169 H HA -0.013 4.542 4.556 -0.002 0.000 0.299 169 H C 2.081 177.417 175.328 0.013 0.000 1.081 169 H CA 1.787 57.868 56.048 0.055 0.000 1.345 169 H CB -0.252 29.600 29.762 0.151 0.000 1.393 169 H HN 0.366 nan 8.280 nan 0.000 0.520 170 S N 0.048 115.562 115.700 -0.310 0.000 2.419 170 S HA -0.108 4.360 4.470 -0.002 0.000 0.233 170 S C 2.065 176.417 174.600 -0.414 0.000 1.016 170 S CA 0.943 58.801 58.200 -0.570 0.000 0.974 170 S CB -0.369 62.307 63.200 -0.873 0.000 0.786 170 S HN 0.384 nan 8.310 nan 0.000 0.492 171 L N 0.841 121.969 121.223 -0.158 0.000 2.046 171 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 171 L C 2.039 178.854 176.870 -0.092 0.000 1.077 171 L CA 1.739 56.624 54.840 0.076 0.000 0.747 171 L CB -0.754 41.408 42.059 0.172 0.000 0.896 171 L HN 0.436 nan 8.230 nan 0.000 0.432 172 Y N -0.618 119.526 120.300 -0.260 0.000 2.163 172 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 172 Y C 2.156 177.869 175.900 -0.311 0.000 1.136 172 Y CA 1.873 59.788 58.100 -0.309 0.000 1.147 172 Y CB -0.310 38.026 38.460 -0.208 0.000 0.987 172 Y HN 0.143 nan 8.280 nan 0.000 0.509 173 L N -0.205 120.562 121.223 -0.760 0.000 2.079 173 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 173 L C 2.453 178.875 176.870 -0.747 0.000 1.081 173 L CA 1.153 55.360 54.840 -1.056 0.000 0.752 173 L CB -0.738 40.317 42.059 -1.673 0.000 0.896 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 L N -0.379 120.592 121.223 -0.420 0.000 2.017 174 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 174 L C 2.679 179.501 176.870 -0.081 0.000 1.073 174 L CA 1.769 56.617 54.840 0.014 0.000 0.745 174 L CB -0.643 41.534 42.059 0.197 0.000 0.894 174 L HN 0.229 nan 8.230 nan 0.000 0.432 175 Q N -1.050 118.641 119.800 -0.182 0.000 2.046 175 Q HA -0.208 4.131 4.340 -0.002 0.000 0.200 175 Q C 2.271 178.153 176.000 -0.197 0.000 0.975 175 Q CA 1.889 57.591 55.803 -0.169 0.000 0.836 175 Q CB -1.020 27.613 28.738 -0.173 0.000 0.896 175 Q HN 0.522 nan 8.270 nan 0.000 0.428 176 F N 1.897 121.530 119.950 -0.528 0.000 2.095 176 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 176 F C 2.318 177.952 175.800 -0.277 0.000 1.104 176 F CA 1.494 59.195 58.000 -0.499 0.000 1.232 176 F CB -0.196 38.273 39.000 -0.885 0.000 0.987 176 F HN -0.038 nan 8.300 nan 0.000 0.475 177 S N -0.070 115.550 115.700 -0.132 0.000 2.399 177 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 177 S C 1.942 176.481 174.600 -0.102 0.000 1.022 177 S CA 1.262 59.426 58.200 -0.059 0.000 0.983 177 S CB -0.321 62.957 63.200 0.130 0.000 0.803 177 S HN 0.377 nan 8.310 nan 0.000 0.480 178 R N 0.150 120.586 120.500 -0.106 0.000 2.236 178 R HA 0.101 4.440 4.340 -0.002 0.000 0.208 178 R C 1.962 178.175 176.300 -0.144 0.000 1.036 178 R CA 0.437 56.481 56.100 -0.094 0.000 1.001 178 R CB -0.164 30.097 30.300 -0.066 0.000 0.896 178 R HN 0.226 nan 8.270 nan 0.000 0.464 179 V N 1.878 121.650 119.914 -0.237 0.000 2.407 179 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 179 V C 2.192 178.122 176.094 -0.274 0.000 1.041 179 V CA 1.698 63.830 62.300 -0.280 0.000 1.040 179 V CB -0.228 31.352 31.823 -0.403 0.000 0.671 179 V HN 0.366 nan 8.190 nan 0.000 0.455 180 I N -1.512 118.856 120.570 -0.336 0.000 2.617 180 I HA 0.054 4.223 4.170 -0.002 0.000 0.256 180 I C 0.878 176.939 176.117 -0.093 0.000 1.167 180 I CA 1.282 62.457 61.300 -0.209 0.000 1.469 180 I CB -0.101 37.754 38.000 -0.242 0.000 1.098 180 I HN 0.346 nan 8.210 nan 0.000 0.436 181 N N 1.842 120.488 118.700 -0.089 0.000 2.716 181 N HA 0.330 5.068 4.740 -0.002 0.000 0.253 181 N C -2.204 173.277 175.510 -0.047 0.000 1.170 181 N CA -2.249 50.775 53.050 -0.045 0.000 0.807 181 N CB 1.336 39.811 38.487 -0.019 0.000 1.183 181 N HN -0.140 nan 8.380 nan 0.000 0.524 182 P HA -0.048 nan 4.420 nan 0.000 0.221 182 P C 0.779 178.061 177.300 -0.030 0.000 1.145 182 P CA 0.853 63.926 63.100 -0.045 0.000 0.795 182 P CB 0.388 32.064 31.700 -0.040 0.000 0.775 183 N N -0.843 117.844 118.700 -0.022 0.000 2.364 183 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 183 N C 1.452 176.954 175.510 -0.013 0.000 1.022 183 N CA 0.842 53.883 53.050 -0.015 0.000 0.883 183 N CB -0.604 37.877 38.487 -0.010 0.000 0.965 183 N HN 0.263 nan 8.380 nan 0.000 0.438 184 L N 0.236 121.450 121.223 -0.014 0.000 2.478 184 L HA 0.071 4.409 4.340 -0.002 0.000 0.223 184 L C 2.129 178.993 176.870 -0.010 0.000 1.140 184 L CA 0.225 55.061 54.840 -0.007 0.000 0.842 184 L CB -0.082 41.980 42.059 0.004 0.000 0.953 184 L HN 0.068 nan 8.230 nan 0.000 0.452 185 R N 0.284 120.772 120.500 -0.020 0.000 2.127 185 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 185 R C 2.039 178.329 176.300 -0.017 0.000 1.134 185 R CA 1.395 57.482 56.100 -0.022 0.000 0.975 185 R CB -0.381 29.901 30.300 -0.030 0.000 0.865 185 R HN 0.375 nan 8.270 nan 0.000 0.447 186 G N 0.524 109.315 108.800 -0.015 0.000 3.042 186 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.212 186 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.212 186 G C 0.351 175.244 174.900 -0.012 0.000 1.166 186 G CA -0.297 44.795 45.100 -0.014 0.000 0.767 186 G HN -0.016 nan 8.290 nan 0.000 0.546 187 R N 0.758 121.252 120.500 -0.010 0.000 2.532 187 R HA 0.373 4.712 4.340 -0.002 0.000 0.272 187 R C 0.613 176.907 176.300 -0.010 0.000 1.032 187 R CA -0.367 55.727 56.100 -0.009 0.000 1.089 187 R CB 0.309 30.604 30.300 -0.007 0.000 1.098 187 R HN 0.195 nan 8.270 nan 0.000 0.526 188 T N -2.160 112.386 114.554 -0.014 0.000 2.898 188 T HA 0.064 4.412 4.350 -0.002 0.000 0.301 188 T C 1.319 176.010 174.700 -0.015 0.000 1.049 188 T CA -0.515 61.574 62.100 -0.019 0.000 1.095 188 T CB 0.995 69.849 68.868 -0.023 0.000 0.976 188 T HN 0.597 nan 8.240 nan 0.000 0.539 189 K N 0.950 121.337 120.400 -0.022 0.000 2.089 189 K HA -0.252 4.066 4.320 -0.002 0.000 0.210 189 K C 1.985 178.578 176.600 -0.013 0.000 1.048 189 K CA 2.207 58.487 56.287 -0.012 0.000 0.926 189 K CB -0.231 32.223 32.500 -0.076 0.000 0.714 189 K HN 0.770 nan 8.250 nan 0.000 0.448 190 E N 0.579 120.757 120.200 -0.037 0.000 2.077 190 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 190 E C 1.849 178.413 176.600 -0.060 0.000 0.989 190 E CA 1.685 58.059 56.400 -0.043 0.000 0.800 190 E CB 0.024 29.702 29.700 -0.037 0.000 0.746 190 E HN 0.434 nan 8.360 nan 0.000 0.452 191 E N -0.036 120.138 120.200 -0.044 0.000 2.106 191 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 191 E C 2.054 178.618 176.600 -0.059 0.000 0.984 191 E CA 1.136 57.509 56.400 -0.045 0.000 0.806 191 E CB 0.061 29.745 29.700 -0.026 0.000 0.750 191 E HN 0.089 nan 8.360 nan 0.000 0.458 192 V N 1.329 121.221 119.914 -0.037 0.000 2.379 192 V HA -0.216 3.902 4.120 -0.002 0.000 0.245 192 V C 2.334 178.289 176.094 -0.232 0.000 1.044 192 V CA 1.670 63.963 62.300 -0.011 0.000 1.036 192 V CB -0.659 31.230 31.823 0.110 0.000 0.664 192 V HN 0.294 nan 8.190 nan 0.000 0.453 193 A N 0.330 122.934 122.820 -0.360 0.000 1.940 193 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 193 A C 2.426 179.543 177.584 -0.779 0.000 1.176 193 A CA 2.029 53.486 52.037 -0.967 0.000 0.631 193 A CB -0.787 18.014 19.000 -0.332 0.000 0.814 193 A HN 0.587 nan 8.150 nan 0.000 0.446 194 A N -0.312 122.299 122.820 -0.349 0.000 2.024 194 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 194 A C 2.340 179.817 177.584 -0.179 0.000 1.164 194 A CA 2.448 54.362 52.037 -0.205 0.000 0.643 194 A CB -1.233 17.702 19.000 -0.107 0.000 0.806 194 A HN 0.852 nan 8.150 nan 0.000 0.451 195 T N -3.418 111.019 114.554 -0.194 0.000 3.067 195 T HA 0.090 4.439 4.350 -0.002 0.000 0.261 195 T C 1.073 175.802 174.700 0.049 0.000 1.110 195 T CA 1.077 63.150 62.100 -0.045 0.000 1.113 195 T CB -0.367 68.519 68.868 0.029 0.000 0.917 195 T HN 0.794 nan 8.240 nan 0.000 0.499 196 F N 0.545 120.528 119.950 0.055 0.000 2.767 196 F HA 0.402 4.928 4.527 -0.002 0.000 0.323 196 F C 1.888 177.731 175.800 0.072 0.000 1.091 196 F CA 0.004 58.042 58.000 0.064 0.000 1.192 196 F CB -0.528 38.502 39.000 0.050 0.000 1.056 196 F HN 0.119 nan 8.300 nan 0.000 0.571 197 T N -1.816 112.739 114.554 0.001 0.000 2.812 197 T HA -0.129 4.220 4.350 -0.002 0.000 0.264 197 T C 1.646 176.421 174.700 0.125 0.000 1.042 197 T CA 1.457 63.624 62.100 0.111 0.000 1.140 197 T CB -0.617 68.237 68.868 -0.023 0.000 0.870 197 T HN 0.441 nan 8.240 nan 0.000 0.445 198 Q N 1.511 121.358 119.800 0.079 0.000 2.014 198 Q HA -0.078 4.261 4.340 -0.002 0.000 0.207 198 Q C -0.159 175.908 176.000 0.112 0.000 0.993 198 Q CA 2.038 57.890 55.803 0.081 0.000 0.850 198 Q CB -1.145 27.628 28.738 0.058 0.000 0.916 198 Q HN 0.526 nan 8.270 nan 0.000 0.417 199 P HA -0.166 nan 4.420 nan 0.000 0.220 199 P C 1.346 178.752 177.300 0.177 0.000 1.152 199 P CA 1.166 64.360 63.100 0.157 0.000 0.812 199 P CB -0.163 31.643 31.700 0.177 0.000 0.792 200 M N 0.115 119.845 119.600 0.216 0.000 2.065 200 M HA -0.177 4.302 4.480 -0.002 0.000 0.259 200 M C 1.697 178.096 176.300 0.166 0.000 1.069 200 M CA 2.017 57.458 55.300 0.234 0.000 1.110 200 M CB -0.492 32.296 32.600 0.315 0.000 1.328 200 M HN -0.154 nan 8.290 nan 0.000 0.405 201 N N 0.791 119.578 118.700 0.144 0.000 2.166 201 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 201 N C 1.702 177.261 175.510 0.082 0.000 1.019 201 N CA 1.604 54.715 53.050 0.102 0.000 0.856 201 N CB -0.546 37.994 38.487 0.088 0.000 0.993 201 N HN 0.491 nan 8.380 nan 0.000 0.426 202 A N 1.071 123.942 122.820 0.086 0.000 1.902 202 A HA 0.008 4.327 4.320 -0.002 0.000 0.217 202 A C 2.380 180.002 177.584 0.063 0.000 1.181 202 A CA 1.927 54.005 52.037 0.068 0.000 0.623 202 A CB -0.765 18.276 19.000 0.068 0.000 0.818 202 A HN 0.317 nan 8.150 nan 0.000 0.443 203 A N -0.681 122.189 122.820 0.083 0.000 1.930 203 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 203 A C 2.192 179.804 177.584 0.048 0.000 1.175 203 A CA 1.607 53.690 52.037 0.077 0.000 0.627 203 A CB -0.890 18.175 19.000 0.108 0.000 0.815 203 A HN 0.380 nan 8.150 nan 0.000 0.443 204 V N 1.030 120.969 119.914 0.042 0.000 2.392 204 V HA -0.209 3.909 4.120 -0.002 0.000 0.249 204 V C 1.463 177.572 176.094 0.026 0.000 1.059 204 V CA 2.044 64.351 62.300 0.012 0.000 1.051 204 V CB -0.679 31.159 31.823 0.026 0.000 0.658 204 V HN 0.578 nan 8.190 nan 0.000 0.455 205 N N -0.114 118.612 118.700 0.044 0.000 2.235 205 N HA 0.086 4.825 4.740 -0.002 0.000 0.209 205 N C 0.658 176.206 175.510 0.063 0.000 1.122 205 N CA 0.346 53.428 53.050 0.053 0.000 0.845 205 N CB 0.424 38.938 38.487 0.046 0.000 1.004 205 N HN 0.603 nan 8.380 nan 0.000 0.499 206 S N 1.024 116.762 115.700 0.062 0.000 2.614 206 S HA 0.111 4.579 4.470 -0.002 0.000 0.265 206 S C 1.129 175.775 174.600 0.078 0.000 1.303 206 S CA -0.548 57.689 58.200 0.061 0.000 1.000 206 S CB 0.886 64.126 63.200 0.067 0.000 0.935 206 S HN 0.276 nan 8.310 nan 0.000 0.551 207 N N -0.079 118.664 118.700 0.072 0.000 2.461 207 N HA 0.038 4.776 4.740 -0.002 0.000 0.188 207 N C -0.562 175.014 175.510 0.110 0.000 1.134 207 N CA -0.193 52.895 53.050 0.063 0.000 0.878 207 N CB -0.501 38.008 38.487 0.036 0.000 0.972 207 N HN 0.551 nan 8.380 nan 0.000 0.456 208 F N 3.056 122.987 119.950 -0.031 0.000 2.391 208 F HA 0.426 4.952 4.527 -0.002 0.000 0.359 208 F C -0.113 175.685 175.800 -0.003 0.000 1.122 208 F CA -1.375 56.609 58.000 -0.027 0.000 1.120 208 F CB 0.200 39.172 39.000 -0.047 0.000 1.142 208 F HN -0.106 nan 8.300 nan 0.000 0.483 209 I N 3.887 124.107 120.570 -0.584 0.000 8.263 209 I HA -0.214 3.955 4.170 -0.002 0.000 0.126 209 I C 0.346 176.369 176.117 -0.156 0.000 1.853 209 I CA 0.356 61.418 61.300 -0.397 0.000 2.038 209 I CB -1.852 35.916 38.000 -0.388 0.000 3.798 209 I HN 0.714 nan 8.210 nan 0.000 0.169 210 S N 5.472 121.097 115.700 -0.125 0.000 2.596 210 S HA 0.257 4.726 4.470 -0.002 0.000 0.260 210 S C 1.418 176.011 174.600 -0.012 0.000 1.336 210 S CA 0.487 58.617 58.200 -0.116 0.000 0.993 210 S CB 0.719 63.844 63.200 -0.126 0.000 0.923 210 S HN 0.674 nan 8.310 nan 0.000 0.567 211 H N -0.003 119.037 119.070 -0.049 0.000 2.319 211 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 211 H C 2.257 177.552 175.328 -0.055 0.000 1.092 211 H CA 1.646 57.666 56.048 -0.045 0.000 1.302 211 H CB -0.044 29.699 29.762 -0.032 0.000 1.373 211 H HN 0.853 nan 8.280 nan 0.000 0.497 212 E N 1.454 121.688 120.200 0.057 0.000 2.051 212 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 212 E C 1.856 178.417 176.600 -0.066 0.000 0.991 212 E CA 1.112 57.504 56.400 -0.013 0.000 0.799 212 E CB 0.152 29.828 29.700 -0.040 0.000 0.748 212 E HN 0.422 nan 8.360 nan 0.000 0.449 213 K N -0.014 120.342 120.400 -0.073 0.000 2.103 213 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 213 K C 2.367 178.927 176.600 -0.066 0.000 1.052 213 K CA 0.756 56.966 56.287 -0.128 0.000 0.945 213 K CB -0.047 32.402 32.500 -0.086 0.000 0.722 213 K HN 0.059 nan 8.250 nan 0.000 0.443 214 R N 0.640 121.151 120.500 0.019 0.000 2.080 214 R HA -0.110 4.229 4.340 -0.002 0.000 0.236 214 R C 2.440 178.721 176.300 -0.032 0.000 1.137 214 R CA 1.373 57.497 56.100 0.041 0.000 0.943 214 R CB -0.228 30.070 30.300 -0.003 0.000 0.846 214 R HN 0.115 nan 8.270 nan 0.000 0.431 215 R N 0.629 121.095 120.500 -0.055 0.000 2.115 215 R HA -0.117 4.222 4.340 -0.002 0.000 0.230 215 R C 1.793 178.012 176.300 -0.136 0.000 1.111 215 R CA 1.117 57.171 56.100 -0.077 0.000 0.976 215 R CB 0.129 30.401 30.300 -0.048 0.000 0.870 215 R HN 0.174 nan 8.270 nan 0.000 0.445 216 E N -0.073 120.011 120.200 -0.194 0.000 2.072 216 E HA -0.176 4.172 4.350 -0.002 0.000 0.191 216 E C 1.798 178.155 176.600 -0.405 0.000 0.985 216 E CA 1.084 57.309 56.400 -0.292 0.000 0.801 216 E CB -0.280 29.201 29.700 -0.365 0.000 0.750 216 E HN 0.261 nan 8.360 nan 0.000 0.452 217 F N 1.234 120.949 119.950 -0.392 0.000 2.069 217 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 217 F C 2.481 177.699 175.800 -0.971 0.000 1.113 217 F CA 0.917 58.446 58.000 -0.786 0.000 1.214 217 F CB -0.862 37.676 39.000 -0.769 0.000 0.978 217 F HN -0.031 nan 8.300 nan 0.000 0.474 218 L N -0.169 120.851 121.223 -0.339 0.000 2.043 218 L HA -0.303 4.035 4.340 -0.002 0.000 0.212 218 L C 2.478 179.270 176.870 -0.130 0.000 1.075 218 L CA 1.887 56.630 54.840 -0.162 0.000 0.752 218 L CB -0.763 41.269 42.059 -0.045 0.000 0.891 218 L HN 0.162 nan 8.230 nan 0.000 0.432 219 K N 0.115 120.423 120.400 -0.154 0.000 2.103 219 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 219 K C 2.144 178.686 176.600 -0.096 0.000 1.052 219 K CA 1.097 57.319 56.287 -0.108 0.000 0.945 219 K CB -0.016 32.419 32.500 -0.108 0.000 0.722 219 K HN 0.254 nan 8.250 nan 0.000 0.443 220 A N 0.428 123.156 122.820 -0.155 0.000 1.969 220 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 220 A C 1.581 179.213 177.584 0.079 0.000 1.169 220 A CA 0.883 52.883 52.037 -0.061 0.000 0.635 220 A CB -0.521 18.424 19.000 -0.091 0.000 0.810 220 A HN 0.321 nan 8.150 nan 0.000 0.445 221 F N -0.406 119.431 119.950 -0.189 0.000 2.699 221 F HA 0.225 4.751 4.527 -0.002 0.000 0.298 221 F C 2.093 177.728 175.800 -0.276 0.000 1.154 221 F CA 0.234 57.924 58.000 -0.517 0.000 1.457 221 F CB -1.099 37.461 39.000 -0.733 0.000 1.106 221 F HN 0.403 nan 8.300 nan 0.000 0.585 222 G N 0.012 108.837 108.800 0.042 0.000 2.176 222 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.253 222 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.253 222 G C 1.212 176.120 174.900 0.013 0.000 0.979 222 G CA 0.497 45.614 45.100 0.028 0.000 0.641 222 G HN 0.421 nan 8.290 nan 0.000 0.530 223 L N -0.161 121.078 121.223 0.027 0.000 2.179 223 L HA 0.308 4.647 4.340 -0.002 0.000 0.208 223 L C 1.583 178.442 176.870 -0.019 0.000 1.096 223 L CA 1.353 56.203 54.840 0.017 0.000 0.779 223 L CB -0.141 41.971 42.059 0.089 0.000 0.922 223 L HN 0.502 nan 8.230 nan 0.000 0.443 224 V N -3.767 116.128 119.914 -0.033 0.000 3.001 224 V HA 0.520 4.639 4.120 -0.002 0.000 0.314 224 V C -0.872 175.176 176.094 -0.076 0.000 1.099 224 V CA -1.148 61.105 62.300 -0.079 0.000 0.989 224 V CB 1.923 33.698 31.823 -0.079 0.000 1.040 224 V HN 0.133 nan 8.190 nan 0.000 0.434 225 D N 1.501 121.842 120.400 -0.098 0.000 2.469 225 D HA 0.279 4.918 4.640 -0.002 0.000 0.278 225 D C 1.356 177.619 176.300 -0.060 0.000 1.231 225 D CA 0.250 54.207 54.000 -0.072 0.000 1.075 225 D CB 0.445 41.203 40.800 -0.070 0.000 1.121 225 D HN 0.744 nan 8.370 nan 0.000 0.571 226 S N -1.100 114.573 115.700 -0.044 0.000 2.474 226 S HA -0.136 4.332 4.470 -0.002 0.000 0.235 226 S C 1.050 175.638 174.600 -0.019 0.000 0.997 226 S CA 0.491 58.671 58.200 -0.033 0.000 0.949 226 S CB -0.526 62.658 63.200 -0.026 0.000 0.766 226 S HN 0.430 nan 8.310 nan 0.000 0.517 227 N N 1.181 119.873 118.700 -0.014 0.000 2.353 227 N HA 0.230 4.968 4.740 -0.002 0.000 0.185 227 N C 1.313 176.854 175.510 0.052 0.000 1.098 227 N CA 0.757 53.823 53.050 0.027 0.000 0.872 227 N CB 0.249 38.767 38.487 0.051 0.000 0.970 227 N HN 0.633 nan 8.380 nan 0.000 0.467 228 G N 0.770 109.556 108.800 -0.024 0.000 2.176 228 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.253 228 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.253 228 G C 0.177 174.893 174.900 -0.307 0.000 0.979 228 G CA 0.198 45.278 45.100 -0.033 0.000 0.641 228 G HN 0.441 nan 8.290 nan 0.000 0.530 229 K N 1.389 121.459 120.400 -0.551 0.000 2.368 229 K HA 0.434 4.753 4.320 -0.002 0.000 0.282 229 K C -2.224 174.055 176.600 -0.536 0.000 1.035 229 K CA -1.502 54.127 56.287 -1.096 0.000 0.973 229 K CB 0.839 32.951 32.500 -0.647 0.000 0.957 229 K HN 0.069 nan 8.250 nan 0.000 0.474 230 P HA -0.015 nan 4.420 nan 0.000 0.274 230 P C -0.780 176.440 177.300 -0.134 0.000 1.231 230 P CA -0.358 62.625 63.100 -0.195 0.000 0.790 230 P CB 0.917 32.554 31.700 -0.105 0.000 0.951 231 S N 0.976 116.625 115.700 -0.084 0.000 2.580 231 S HA 0.192 4.661 4.470 -0.002 0.000 0.266 231 S C 1.503 176.077 174.600 -0.044 0.000 1.354 231 S CA 0.121 58.286 58.200 -0.059 0.000 1.008 231 S CB 0.066 63.239 63.200 -0.045 0.000 0.898 231 S HN 0.506 nan 8.310 nan 0.000 0.555 232 A N 1.989 124.791 122.820 -0.030 0.000 1.940 232 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 232 A C 2.404 179.982 177.584 -0.011 0.000 1.176 232 A CA 1.904 53.932 52.037 -0.014 0.000 0.631 232 A CB -1.660 17.337 19.000 -0.006 0.000 0.814 232 A HN 1.360 nan 8.150 nan 0.000 0.446 233 A N -0.673 122.132 122.820 -0.025 0.000 1.898 233 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 233 A C 2.224 179.775 177.584 -0.055 0.000 1.181 233 A CA 1.657 53.673 52.037 -0.035 0.000 0.620 233 A CB -0.875 18.090 19.000 -0.058 0.000 0.819 233 A HN 0.372 nan 8.150 nan 0.000 0.442 234 V N 0.069 119.942 119.914 -0.069 0.000 2.295 234 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 234 V C 2.701 178.795 176.094 0.001 0.000 1.049 234 V CA 2.097 64.359 62.300 -0.062 0.000 1.024 234 V CB -0.667 31.126 31.823 -0.049 0.000 0.648 234 V HN 0.501 nan 8.190 nan 0.000 0.447 235 M N -0.143 119.463 119.600 0.010 0.000 2.117 235 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 235 M C 2.393 178.728 176.300 0.057 0.000 1.065 235 M CA 2.212 57.535 55.300 0.039 0.000 1.114 235 M CB -1.646 30.972 32.600 0.030 0.000 1.361 235 M HN 0.408 nan 8.290 nan 0.000 0.408 236 A N 0.118 122.967 122.820 0.048 0.000 1.902 236 A HA 0.016 4.334 4.320 -0.002 0.000 0.217 236 A C 2.444 180.088 177.584 0.101 0.000 1.181 236 A CA 2.124 54.200 52.037 0.065 0.000 0.623 236 A CB -0.914 18.117 19.000 0.053 0.000 0.818 236 A HN 0.477 nan 8.150 nan 0.000 0.443 237 A N -0.189 122.699 122.820 0.113 0.000 1.930 237 A HA 0.190 4.509 4.320 -0.002 0.000 0.217 237 A C 2.485 180.191 177.584 0.204 0.000 1.175 237 A CA 1.966 54.121 52.037 0.197 0.000 0.627 237 A CB -0.950 18.170 19.000 0.200 0.000 0.815 237 A HN 1.022 nan 8.150 nan 0.000 0.443 238 A N -0.775 122.139 122.820 0.157 0.000 1.877 238 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 238 A C 2.163 179.865 177.584 0.196 0.000 1.186 238 A CA 2.152 54.298 52.037 0.181 0.000 0.620 238 A CB -0.535 18.547 19.000 0.137 0.000 0.822 238 A HN 0.534 nan 8.150 nan 0.000 0.443 239 Q N -0.028 119.856 119.800 0.141 0.000 2.124 239 Q HA -0.022 4.317 4.340 -0.002 0.000 0.202 239 Q C 1.988 178.055 176.000 0.111 0.000 0.977 239 Q CA 2.168 58.038 55.803 0.112 0.000 0.850 239 Q CB -0.652 28.134 28.738 0.081 0.000 0.901 239 Q HN 0.546 nan 8.270 nan 0.000 0.429 240 A N -0.650 122.247 122.820 0.129 0.000 1.933 240 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 240 A C 2.000 179.666 177.584 0.136 0.000 1.175 240 A CA 1.466 53.572 52.037 0.115 0.000 0.628 240 A CB -1.057 18.017 19.000 0.123 0.000 0.814 240 A HN 0.617 nan 8.150 nan 0.000 0.444 241 Y N 0.601 120.947 120.300 0.076 0.000 2.145 241 Y HA -0.204 4.345 4.550 -0.002 0.000 0.286 241 Y C 2.331 178.271 175.900 0.067 0.000 1.145 241 Y CA 2.229 60.376 58.100 0.078 0.000 1.148 241 Y CB -0.299 38.224 38.460 0.105 0.000 0.981 241 Y HN 0.299 nan 8.280 nan 0.000 0.507 242 K N -0.682 119.736 120.400 0.030 0.000 2.074 242 K HA -0.206 4.113 4.320 -0.002 0.000 0.209 242 K C 1.645 178.186 176.600 -0.098 0.000 1.048 242 K CA 2.150 58.405 56.287 -0.053 0.000 0.926 242 K CB -0.386 32.138 32.500 0.039 0.000 0.713 242 K HN 0.544 nan 8.250 nan 0.000 0.444 243 T N -2.428 112.095 114.554 -0.051 0.000 3.086 243 T HA 0.373 4.722 4.350 -0.002 0.000 0.250 243 T C 0.406 175.070 174.700 -0.059 0.000 1.074 243 T CA -0.086 61.987 62.100 -0.045 0.000 0.988 243 T CB 0.372 69.234 68.868 -0.011 0.000 0.988 243 T HN 0.217 nan 8.240 nan 0.000 0.530 244 A N 1.308 124.075 122.820 -0.089 0.000 2.445 244 A HA 0.755 5.074 4.320 -0.002 0.000 0.242 244 A C 0.898 178.434 177.584 -0.081 0.000 1.075 244 A CA -0.227 51.769 52.037 -0.069 0.000 0.777 244 A CB -0.176 18.794 19.000 -0.049 0.000 1.013 244 A HN 0.765 nan 8.150 nan 0.000 0.493 245 A N 0.000 122.792 122.820 -0.046 0.000 2.254 245 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 245 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 245 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486