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 3e4b_1_B DATA FIRST_RESID 12 DATA SEQUENCE EALKRGDTVT AQQNYQQLAE LGYSEAQVGL ADIXXXXXXX XXIKQAEATY DATA SEQUENCE RAAADTSPRA QARLGRLLAA KPGATEAEHH EAESLLKKAF ANGEGNTLIP DATA SEQUENCE LAMLYLQYPH SFPNVNAQQQ ISQWQAAGYP EAGLAQVLLY RTQGTYDQHL DATA SEQUENCE DDVERIcKAA LNTTDIcYVE LATVYQKKQQ PEQQAELLKQ MEAGVSRGTV DATA SEQUENCE TAQRVDSVAR VLGDATLGTP DEKTAQALLE KIAPGYPASW VSLAQLLYDF DATA SEQUENCE PELGDVEQMM KYLDNGRAAD QPRAELLLGK LYYEGKWVPA DAKAAEAHFE DATA SEQUENCE KAVGREVAAD YYLGQIYRRG YLGKVYPQKA LDHLLTAARN GQNSADFAIA DATA SEQUENCE QLFSQGKGTK PDPLNAYVFS QLAKAQXXPE ANDLATQLEA PLTPAQRAEG DATA SEQUENCE QRLVQQELXX XXXXXXXTLQ LHALQ 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.586 176.600 -0.024 0.000 1.382 12 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 12 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 13 A N -0.161 122.641 122.820 -0.031 0.000 2.324 13 A HA 0.562 4.882 4.320 0.000 0.000 0.220 13 A C 2.075 179.652 177.584 -0.013 0.000 1.209 13 A CA 0.942 52.970 52.037 -0.016 0.000 0.918 13 A CB -0.042 18.945 19.000 -0.020 0.000 0.959 13 A HN 0.378 nan 8.150 nan 0.000 0.507 14 L N 0.057 121.246 121.223 -0.057 0.000 2.095 14 L HA 0.016 4.356 4.340 0.000 0.000 0.204 14 L C 2.171 179.097 176.870 0.093 0.000 1.080 14 L CA 1.542 56.320 54.840 -0.103 0.000 0.759 14 L CB -0.427 41.360 42.059 -0.453 0.000 0.914 14 L HN 0.176 nan 8.230 nan 0.000 0.439 15 K N -0.268 120.190 120.400 0.096 0.000 2.097 15 K HA -0.137 4.183 4.320 0.000 0.000 0.206 15 K C 2.303 179.019 176.600 0.192 0.000 1.049 15 K CA 1.031 57.435 56.287 0.196 0.000 0.933 15 K CB -0.175 32.389 32.500 0.106 0.000 0.717 15 K HN 0.153 nan 8.250 nan 0.000 0.442 16 R N 0.409 120.974 120.500 0.109 0.000 2.189 16 R HA -0.071 4.269 4.340 0.000 0.000 0.218 16 R C 2.156 178.520 176.300 0.107 0.000 1.074 16 R CA 1.061 57.217 56.100 0.093 0.000 0.991 16 R CB -0.101 30.227 30.300 0.046 0.000 0.883 16 R HN 0.281 nan 8.270 nan 0.000 0.457 17 G N -0.179 108.688 108.800 0.112 0.000 2.464 17 G HA2 -0.177 3.784 3.960 0.000 0.000 0.217 17 G HA3 -0.177 3.784 3.960 0.000 0.000 0.217 17 G C 0.777 175.750 174.900 0.121 0.000 1.138 17 G CA 0.359 45.521 45.100 0.103 0.000 0.793 17 G HN 0.240 nan 8.290 nan 0.000 0.539 18 D N 0.720 121.232 120.400 0.188 0.000 2.097 18 D HA -0.095 4.545 4.640 0.000 0.000 0.197 18 D C 3.023 179.383 176.300 0.100 0.000 0.984 18 D CA 1.781 55.859 54.000 0.129 0.000 0.826 18 D CB -0.595 40.373 40.800 0.281 0.000 0.973 18 D HN 0.391 nan 8.370 nan 0.000 0.460 19 T N -1.101 113.624 114.554 0.286 0.000 2.699 19 T HA -0.153 4.197 4.350 0.000 0.000 0.268 19 T C 2.156 176.939 174.700 0.138 0.000 1.036 19 T CA 1.363 63.646 62.100 0.305 0.000 1.147 19 T CB -0.794 68.231 68.868 0.261 0.000 0.862 19 T HN -0.037 nan 8.240 nan 0.000 0.446 20 V N 1.787 121.756 119.914 0.092 0.000 2.244 20 V HA -0.158 3.962 4.120 0.000 0.000 0.244 20 V C 3.120 179.221 176.094 0.011 0.000 1.042 20 V CA 2.441 64.772 62.300 0.052 0.000 1.006 20 V CB -1.209 30.640 31.823 0.043 0.000 0.641 20 V HN 0.584 nan 8.190 nan 0.000 0.446 21 T N 0.259 114.802 114.554 -0.019 0.000 2.803 21 T HA -0.181 4.169 4.350 0.000 0.000 0.269 21 T C 1.954 176.576 174.700 -0.130 0.000 1.052 21 T CA 1.491 63.550 62.100 -0.067 0.000 1.136 21 T CB -0.399 68.421 68.868 -0.080 0.000 0.864 21 T HN 0.569 nan 8.240 nan 0.000 0.467 22 A N 1.244 123.963 122.820 -0.170 0.000 1.902 22 A HA -0.147 4.173 4.320 0.000 0.000 0.217 22 A C 2.244 179.742 177.584 -0.144 0.000 1.181 22 A CA 1.873 53.738 52.037 -0.286 0.000 0.623 22 A CB -0.681 18.124 19.000 -0.325 0.000 0.818 22 A HN 0.453 nan 8.150 nan 0.000 0.443 23 Q N -0.169 119.658 119.800 0.045 0.000 2.224 23 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 23 Q C 1.978 178.029 176.000 0.085 0.000 0.970 23 Q CA 1.976 57.872 55.803 0.154 0.000 0.865 23 Q CB -0.348 28.464 28.738 0.124 0.000 0.922 23 Q HN 0.772 nan 8.270 nan 0.000 0.445 24 Q N -0.628 119.174 119.800 0.004 0.000 2.049 24 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 24 Q C 1.855 177.830 176.000 -0.042 0.000 0.971 24 Q CA 1.104 56.899 55.803 -0.014 0.000 0.833 24 Q CB -0.056 28.662 28.738 -0.033 0.000 0.896 24 Q HN 0.433 nan 8.270 nan 0.000 0.434 25 N N 0.146 118.773 118.700 -0.121 0.000 2.036 25 N HA -0.191 4.549 4.740 0.000 0.000 0.195 25 N C 1.704 177.136 175.510 -0.129 0.000 1.037 25 N CA 1.426 54.365 53.050 -0.186 0.000 0.855 25 N CB -0.425 37.865 38.487 -0.328 0.000 1.033 25 N HN 0.254 nan 8.380 nan 0.000 0.423 26 Y N 1.739 121.992 120.300 -0.079 0.000 2.081 26 Y HA -0.184 4.366 4.550 0.000 0.000 0.280 26 Y C 2.778 178.650 175.900 -0.046 0.000 1.163 26 Y CA 1.261 59.323 58.100 -0.062 0.000 1.135 26 Y CB -0.941 37.502 38.460 -0.028 0.000 0.970 26 Y HN 0.216 nan 8.280 nan 0.000 0.498 27 Q N 0.051 119.942 119.800 0.152 0.000 2.077 27 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 27 Q C 2.124 178.149 176.000 0.042 0.000 0.989 27 Q CA 2.163 58.013 55.803 0.078 0.000 0.853 27 Q CB -0.120 28.650 28.738 0.054 0.000 0.907 27 Q HN 0.618 nan 8.270 nan 0.000 0.418 28 Q N -0.108 119.698 119.800 0.010 0.000 2.050 28 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 28 Q C 2.273 178.260 176.000 -0.022 0.000 0.980 28 Q CA 1.449 57.241 55.803 -0.018 0.000 0.840 28 Q CB -0.126 28.581 28.738 -0.052 0.000 0.898 28 Q HN 0.414 nan 8.270 nan 0.000 0.424 29 L N 0.215 121.398 121.223 -0.067 0.000 2.083 29 L HA -0.161 4.179 4.340 0.000 0.000 0.209 29 L C 2.510 179.429 176.870 0.081 0.000 1.083 29 L CA 0.907 55.662 54.840 -0.142 0.000 0.752 29 L CB -0.603 41.235 42.059 -0.368 0.000 0.899 29 L HN 0.198 nan 8.230 nan 0.000 0.433 30 A N -0.302 122.570 122.820 0.088 0.000 1.898 30 A HA -0.155 4.165 4.320 0.000 0.000 0.216 30 A C 2.235 179.880 177.584 0.102 0.000 1.181 30 A CA 1.245 53.350 52.037 0.113 0.000 0.620 30 A CB -0.296 18.755 19.000 0.084 0.000 0.819 30 A HN 0.304 nan 8.150 nan 0.000 0.442 31 E N -0.379 119.865 120.200 0.074 0.000 2.110 31 E HA -0.165 4.185 4.350 0.000 0.000 0.193 31 E C 1.858 178.503 176.600 0.076 0.000 0.988 31 E CA 0.901 57.338 56.400 0.062 0.000 0.804 31 E CB -0.487 29.237 29.700 0.039 0.000 0.745 31 E HN 0.480 nan 8.360 nan 0.000 0.458 32 L N -0.320 120.963 121.223 0.100 0.000 2.201 32 L HA -0.000 4.340 4.340 0.000 0.000 0.212 32 L C 1.432 178.389 176.870 0.145 0.000 1.105 32 L CA 2.041 56.957 54.840 0.127 0.000 0.775 32 L CB -0.171 41.995 42.059 0.179 0.000 0.913 32 L HN 0.306 nan 8.230 nan 0.000 0.440 33 G N -3.770 105.132 108.800 0.170 0.000 2.205 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.180 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.180 33 G C -0.041 174.932 174.900 0.122 0.000 1.004 33 G CA -0.151 45.017 45.100 0.115 0.000 0.670 33 G HN 0.182 nan 8.290 nan 0.000 0.496 34 Y N 2.727 123.047 120.300 0.034 0.000 2.597 34 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 34 Y C 1.556 177.478 175.900 0.036 0.000 1.216 34 Y CA 0.555 58.679 58.100 0.039 0.000 1.463 34 Y CB 0.828 39.318 38.460 0.050 0.000 1.303 34 Y HN 0.391 nan 8.280 nan 0.000 0.576 35 S N 1.285 117.075 115.700 0.149 0.000 2.655 35 S HA 0.180 4.651 4.470 0.000 0.000 0.265 35 S C 0.957 175.619 174.600 0.103 0.000 1.240 35 S CA -0.666 57.591 58.200 0.094 0.000 0.986 35 S CB 1.011 64.238 63.200 0.046 0.000 0.985 35 S HN 0.764 nan 8.310 nan 0.000 0.562 36 E N 0.770 121.004 120.200 0.056 0.000 2.058 36 E HA -0.194 4.156 4.350 0.000 0.000 0.194 36 E C 2.362 178.988 176.600 0.044 0.000 0.997 36 E CA 1.387 57.806 56.400 0.030 0.000 0.801 36 E CB -0.552 29.149 29.700 0.001 0.000 0.746 36 E HN 0.784 nan 8.360 nan 0.000 0.450 37 A N 1.358 124.202 122.820 0.040 0.000 1.877 37 A HA -0.254 4.066 4.320 0.000 0.000 0.216 37 A C 2.005 179.628 177.584 0.066 0.000 1.186 37 A CA 1.497 53.556 52.037 0.036 0.000 0.620 37 A CB -0.549 18.463 19.000 0.020 0.000 0.822 37 A HN 0.202 nan 8.150 nan 0.000 0.443 38 Q N -0.485 119.374 119.800 0.100 0.000 2.508 38 Q HA -0.034 4.306 4.340 0.000 0.000 0.214 38 Q C 1.397 177.537 176.000 0.234 0.000 0.979 38 Q CA 1.280 57.181 55.803 0.163 0.000 0.911 38 Q CB -0.204 28.636 28.738 0.170 0.000 0.969 38 Q HN 0.765 nan 8.270 nan 0.000 0.504 39 V N -6.012 114.013 119.914 0.184 0.000 3.477 39 V HA 0.535 4.655 4.120 0.000 0.000 0.297 39 V C 0.929 177.123 176.094 0.167 0.000 1.433 39 V CA 0.304 62.713 62.300 0.181 0.000 1.052 39 V CB 0.375 32.339 31.823 0.235 0.000 0.895 39 V HN 0.224 nan 8.190 nan 0.000 0.438 40 G N 1.257 110.117 108.800 0.099 0.000 2.141 40 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 40 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 40 G C 0.077 175.003 174.900 0.043 0.000 0.982 40 G CA 0.361 45.499 45.100 0.062 0.000 0.662 40 G HN 0.474 nan 8.290 nan 0.000 0.527 41 L N 0.793 122.026 121.223 0.015 0.000 2.667 41 L HA 0.686 5.026 4.340 0.000 0.000 0.232 41 L C 1.777 178.626 176.870 -0.035 0.000 1.138 41 L CA 0.382 55.197 54.840 -0.043 0.000 0.921 41 L CB -0.204 41.769 42.059 -0.143 0.000 1.180 41 L HN 0.561 nan 8.230 nan 0.000 0.487 42 A N -0.792 122.018 122.820 -0.017 0.000 2.351 42 A HA 0.373 4.693 4.320 0.000 0.000 0.257 42 A C 0.457 178.024 177.584 -0.028 0.000 1.087 42 A CA -0.136 51.891 52.037 -0.018 0.000 0.798 42 A CB 0.014 19.010 19.000 -0.008 0.000 1.033 42 A HN 0.328 nan 8.150 nan 0.000 0.488 43 D N -0.479 119.904 120.400 -0.029 0.000 2.803 43 D HA -0.137 4.503 4.640 0.000 0.000 0.233 43 D C -0.125 176.142 176.300 -0.056 0.000 1.182 43 D CA 0.832 54.808 54.000 -0.040 0.000 0.726 43 D CB -1.032 39.741 40.800 -0.046 0.000 0.987 43 D HN 0.346 nan 8.370 nan 0.000 0.412 55 K N 0.846 121.238 120.400 -0.013 0.000 2.360 55 K HA -0.132 4.188 4.320 0.000 0.000 0.201 55 K C 1.745 178.328 176.600 -0.028 0.000 1.046 55 K CA 2.101 58.380 56.287 -0.013 0.000 0.945 55 K CB -0.586 31.906 32.500 -0.013 0.000 0.750 55 K HN 0.430 nan 8.250 nan 0.000 0.464 56 Q N -0.398 119.378 119.800 -0.041 0.000 2.187 56 Q HA 0.225 4.565 4.340 0.000 0.000 0.199 56 Q C 2.194 178.128 176.000 -0.110 0.000 0.957 56 Q CA 1.505 57.271 55.803 -0.062 0.000 0.857 56 Q CB -0.197 28.509 28.738 -0.054 0.000 0.929 56 Q HN 0.523 nan 8.270 nan 0.000 0.453 57 A N 0.513 123.265 122.820 -0.113 0.000 1.873 57 A HA -0.185 4.135 4.320 0.000 0.000 0.215 57 A C 1.881 179.299 177.584 -0.277 0.000 1.186 57 A CA 1.571 53.476 52.037 -0.220 0.000 0.616 57 A CB -0.519 18.420 19.000 -0.102 0.000 0.823 57 A HN 0.542 nan 8.150 nan 0.000 0.442 58 E N 0.047 120.211 120.200 -0.060 0.000 2.051 58 E HA -0.077 4.273 4.350 0.000 0.000 0.192 58 E C 2.264 178.866 176.600 0.003 0.000 0.991 58 E CA 0.930 57.361 56.400 0.051 0.000 0.799 58 E CB -0.359 29.380 29.700 0.065 0.000 0.748 58 E HN 0.585 nan 8.360 nan 0.000 0.449 59 A N 0.954 123.752 122.820 -0.036 0.000 1.986 59 A HA -0.251 4.069 4.320 0.000 0.000 0.220 59 A C 2.364 179.918 177.584 -0.050 0.000 1.171 59 A CA 2.160 54.178 52.037 -0.031 0.000 0.640 59 A CB -0.959 18.020 19.000 -0.036 0.000 0.811 59 A HN 0.312 nan 8.150 nan 0.000 0.451 60 T N -2.330 112.145 114.554 -0.132 0.000 2.851 60 T HA -0.095 4.255 4.350 0.000 0.000 0.262 60 T C 1.749 176.396 174.700 -0.089 0.000 1.043 60 T CA 1.526 63.534 62.100 -0.153 0.000 1.140 60 T CB -0.386 68.330 68.868 -0.253 0.000 0.872 60 T HN 0.486 nan 8.240 nan 0.000 0.446 61 Y N 1.512 121.814 120.300 0.003 0.000 2.242 61 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 61 Y C 2.716 178.619 175.900 0.005 0.000 1.137 61 Y CA 0.852 58.954 58.100 0.003 0.000 1.181 61 Y CB -0.696 37.766 38.460 0.004 0.000 0.989 61 Y HN 0.171 nan 8.280 nan 0.000 0.527 62 R N 0.451 121.042 120.500 0.151 0.000 2.080 62 R HA -0.205 4.135 4.340 0.000 0.000 0.236 62 R C 2.345 178.682 176.300 0.062 0.000 1.137 62 R CA 1.644 57.799 56.100 0.092 0.000 0.943 62 R CB -0.514 29.823 30.300 0.062 0.000 0.846 62 R HN 0.294 nan 8.270 nan 0.000 0.431 63 A N 0.043 122.888 122.820 0.041 0.000 2.015 63 A HA 0.000 4.320 4.320 0.000 0.000 0.219 63 A C 2.020 179.625 177.584 0.035 0.000 1.163 63 A CA 1.495 53.548 52.037 0.028 0.000 0.646 63 A CB -0.350 18.655 19.000 0.010 0.000 0.806 63 A HN 0.535 nan 8.150 nan 0.000 0.448 64 A N -0.971 121.881 122.820 0.054 0.000 2.275 64 A HA 0.566 4.886 4.320 0.000 0.000 0.212 64 A C 2.037 179.658 177.584 0.062 0.000 1.201 64 A CA 0.963 53.035 52.037 0.058 0.000 0.843 64 A CB -0.511 18.535 19.000 0.077 0.000 0.873 64 A HN 0.798 nan 8.150 nan 0.000 0.492 65 A N 0.335 123.194 122.820 0.064 0.000 1.972 65 A HA -0.165 4.156 4.320 0.000 0.000 0.219 65 A C 1.671 179.274 177.584 0.032 0.000 1.169 65 A CA 1.711 53.778 52.037 0.051 0.000 0.635 65 A CB -0.283 18.750 19.000 0.053 0.000 0.810 65 A HN 0.493 nan 8.150 nan 0.000 0.446 66 D N -0.985 119.433 120.400 0.029 0.000 2.213 66 D HA -0.082 4.558 4.640 0.000 0.000 0.205 66 D C 2.112 178.421 176.300 0.015 0.000 0.961 66 D CA 1.821 55.833 54.000 0.020 0.000 0.853 66 D CB -0.248 40.563 40.800 0.020 0.000 0.967 66 D HN 0.624 nan 8.370 nan 0.000 0.496 67 T N -2.231 112.333 114.554 0.018 0.000 3.067 67 T HA 0.017 4.367 4.350 0.000 0.000 0.257 67 T C 0.857 175.564 174.700 0.012 0.000 1.105 67 T CA 0.020 62.128 62.100 0.013 0.000 1.104 67 T CB 0.305 69.181 68.868 0.013 0.000 0.925 67 T HN -0.097 nan 8.240 nan 0.000 0.498 68 S N 1.439 117.150 115.700 0.017 0.000 2.746 68 S HA 0.508 4.978 4.470 0.000 0.000 0.273 68 S C -2.455 172.148 174.600 0.005 0.000 1.172 68 S CA -1.320 56.888 58.200 0.013 0.000 1.116 68 S CB 1.651 64.867 63.200 0.026 0.000 1.057 68 S HN -0.045 nan 8.310 nan 0.000 0.483 69 P HA -0.047 nan 4.420 nan 0.000 0.219 69 P C 1.314 178.595 177.300 -0.031 0.000 1.146 69 P CA 0.836 63.924 63.100 -0.019 0.000 0.808 69 P CB 0.149 31.831 31.700 -0.030 0.000 0.779 70 R N -0.627 119.854 120.500 -0.031 0.000 2.092 70 R HA -0.015 4.325 4.340 0.000 0.000 0.231 70 R C 2.156 178.408 176.300 -0.080 0.000 1.119 70 R CA 1.514 57.584 56.100 -0.050 0.000 0.970 70 R CB -0.823 29.455 30.300 -0.036 0.000 0.864 70 R HN 0.169 nan 8.270 nan 0.000 0.440 71 A N 0.572 123.366 122.820 -0.044 0.000 1.970 71 A HA -0.147 4.173 4.320 0.000 0.000 0.216 71 A C 2.035 179.577 177.584 -0.070 0.000 1.170 71 A CA 0.722 52.722 52.037 -0.063 0.000 0.645 71 A CB -0.242 18.830 19.000 0.121 0.000 0.816 71 A HN 0.292 nan 8.150 nan 0.000 0.447 72 Q N -0.344 119.441 119.800 -0.024 0.000 2.050 72 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 72 Q C 2.183 178.158 176.000 -0.042 0.000 0.980 72 Q CA 1.733 57.528 55.803 -0.012 0.000 0.840 72 Q CB -0.310 28.427 28.738 -0.001 0.000 0.898 72 Q HN 0.614 nan 8.270 nan 0.000 0.424 73 A N 0.558 123.340 122.820 -0.064 0.000 1.929 73 A HA -0.162 4.158 4.320 0.000 0.000 0.216 73 A C 2.028 179.545 177.584 -0.111 0.000 1.176 73 A CA 1.342 53.336 52.037 -0.072 0.000 0.628 73 A CB -0.510 18.450 19.000 -0.066 0.000 0.816 73 A HN 0.367 nan 8.150 nan 0.000 0.444 74 R N -0.879 119.510 120.500 -0.186 0.000 2.081 74 R HA -0.102 4.238 4.340 0.000 0.000 0.235 74 R C 1.955 178.107 176.300 -0.247 0.000 1.131 74 R CA 1.605 57.538 56.100 -0.279 0.000 0.960 74 R CB -0.381 29.605 30.300 -0.523 0.000 0.856 74 R HN 0.413 nan 8.270 nan 0.000 0.436 75 L N 0.246 121.341 121.223 -0.212 0.000 2.201 75 L HA 0.058 4.398 4.340 0.000 0.000 0.212 75 L C 1.947 178.812 176.870 -0.009 0.000 1.105 75 L CA 2.005 56.813 54.840 -0.053 0.000 0.775 75 L CB -0.582 41.512 42.059 0.058 0.000 0.913 75 L HN 0.304 nan 8.230 nan 0.000 0.440 76 G N -1.041 107.744 108.800 -0.026 0.000 2.394 76 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 76 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 76 G C 1.751 176.646 174.900 -0.008 0.000 1.176 76 G CA 0.435 45.531 45.100 -0.006 0.000 0.786 76 G HN 0.318 nan 8.290 nan 0.000 0.533 77 R N -0.637 119.843 120.500 -0.034 0.000 2.081 77 R HA -0.002 4.338 4.340 0.000 0.000 0.235 77 R C 2.465 178.766 176.300 0.002 0.000 1.131 77 R CA 1.098 57.184 56.100 -0.023 0.000 0.960 77 R CB -0.543 29.731 30.300 -0.044 0.000 0.856 77 R HN 0.348 nan 8.270 nan 0.000 0.436 78 L N 1.168 122.386 121.223 -0.009 0.000 2.017 78 L HA -0.147 4.193 4.340 0.000 0.000 0.208 78 L C 1.959 178.856 176.870 0.045 0.000 1.073 78 L CA 1.705 56.555 54.840 0.016 0.000 0.745 78 L CB -0.413 41.657 42.059 0.019 0.000 0.894 78 L HN 0.142 nan 8.230 nan 0.000 0.432 79 L N -0.897 120.357 121.223 0.052 0.000 2.156 79 L HA -0.093 4.247 4.340 0.000 0.000 0.208 79 L C 2.572 179.508 176.870 0.109 0.000 1.095 79 L CA 0.923 55.804 54.840 0.068 0.000 0.770 79 L CB -0.801 41.299 42.059 0.068 0.000 0.914 79 L HN 0.361 nan 8.230 nan 0.000 0.439 80 A N -0.147 122.737 122.820 0.107 0.000 2.015 80 A HA -0.030 4.290 4.320 0.000 0.000 0.219 80 A C 2.352 180.041 177.584 0.175 0.000 1.163 80 A CA 1.602 53.718 52.037 0.133 0.000 0.646 80 A CB -0.360 18.680 19.000 0.067 0.000 0.806 80 A HN 0.391 nan 8.150 nan 0.000 0.448 81 A N -0.876 122.034 122.820 0.151 0.000 2.115 81 A HA 0.223 4.543 4.320 0.000 0.000 0.211 81 A C 1.188 178.866 177.584 0.157 0.000 1.169 81 A CA 0.297 52.447 52.037 0.189 0.000 0.787 81 A CB -0.223 18.840 19.000 0.106 0.000 0.858 81 A HN 0.381 nan 8.150 nan 0.000 0.474 82 K N 2.458 122.918 120.400 0.100 0.000 2.440 82 K HA 0.018 4.338 4.320 0.000 0.000 0.275 82 K C -2.283 174.364 176.600 0.078 0.000 1.082 82 K CA -0.992 55.335 56.287 0.066 0.000 1.135 82 K CB 0.303 32.822 32.500 0.032 0.000 0.864 82 K HN 0.196 nan 8.250 nan 0.000 0.479 83 P HA 0.025 nan 4.420 nan 0.000 0.271 83 P C 0.474 177.800 177.300 0.043 0.000 1.226 83 P CA 0.547 63.707 63.100 0.101 0.000 0.765 83 P CB 1.124 32.877 31.700 0.089 0.000 0.835 84 G N 2.535 111.351 108.800 0.028 0.000 2.279 84 G HA2 -0.187 3.773 3.960 0.000 0.000 0.223 84 G HA3 -0.187 3.773 3.960 0.000 0.000 0.223 84 G C 0.440 175.268 174.900 -0.120 0.000 1.015 84 G CA 0.086 45.170 45.100 -0.028 0.000 0.621 84 G HN 0.843 nan 8.290 nan 0.000 0.506 85 A N 1.327 124.049 122.820 -0.163 0.000 2.622 85 A HA 0.416 4.736 4.320 0.000 0.000 0.236 85 A C 1.281 178.558 177.584 -0.512 0.000 1.003 85 A CA 1.942 53.789 52.037 -0.317 0.000 0.781 85 A CB -0.298 18.493 19.000 -0.349 0.000 0.902 85 A HN 2.131 nan 8.150 nan 0.000 0.496 86 T N -0.020 114.290 114.554 -0.406 0.000 2.788 86 T HA 0.279 4.629 4.350 0.000 0.000 0.287 86 T C 1.000 175.372 174.700 -0.547 0.000 1.007 86 T CA 0.355 62.230 62.100 -0.375 0.000 1.005 86 T CB 0.863 69.597 68.868 -0.223 0.000 1.012 86 T HN 0.735 nan 8.240 nan 0.000 0.530 87 E N 0.252 120.202 120.200 -0.418 0.000 2.110 87 E HA -0.116 4.235 4.350 0.000 0.000 0.193 87 E C 2.278 178.510 176.600 -0.613 0.000 0.988 87 E CA 1.013 57.111 56.400 -0.503 0.000 0.804 87 E CB -0.502 28.973 29.700 -0.376 0.000 0.745 87 E HN 0.793 nan 8.360 nan 0.000 0.458 88 A N 0.830 123.440 122.820 -0.349 0.000 1.968 88 A HA -0.155 4.166 4.320 0.000 0.000 0.217 88 A C 1.836 179.361 177.584 -0.098 0.000 1.169 88 A CA 1.174 53.105 52.037 -0.177 0.000 0.638 88 A CB -0.294 18.664 19.000 -0.070 0.000 0.812 88 A HN 0.260 nan 8.150 nan 0.000 0.446 89 E N -0.963 119.144 120.200 -0.154 0.000 2.150 89 E HA -0.173 4.177 4.350 0.000 0.000 0.193 89 E C 1.729 178.346 176.600 0.028 0.000 0.985 89 E CA 1.052 57.407 56.400 -0.075 0.000 0.814 89 E CB -0.281 29.340 29.700 -0.131 0.000 0.752 89 E HN 0.842 nan 8.360 nan 0.000 0.466 90 H N -0.501 118.500 119.070 -0.114 0.000 2.326 90 H HA -0.073 4.483 4.556 0.000 0.000 0.301 90 H C 1.954 177.423 175.328 0.234 0.000 1.081 90 H CA 1.130 57.173 56.048 -0.007 0.000 1.334 90 H CB 0.034 29.671 29.762 -0.207 0.000 1.385 90 H HN 0.312 nan 8.280 nan 0.000 0.504 91 H N -0.203 118.978 119.070 0.186 0.000 2.387 91 H HA -0.123 4.434 4.556 0.000 0.000 0.299 91 H C 2.318 177.758 175.328 0.187 0.000 1.090 91 H CA 0.856 57.030 56.048 0.210 0.000 1.332 91 H CB 0.244 30.056 29.762 0.083 0.000 1.386 91 H HN 0.452 nan 8.280 nan 0.000 0.516 92 E N 1.003 121.352 120.200 0.248 0.000 2.051 92 E HA -0.184 4.166 4.350 0.000 0.000 0.192 92 E C 2.462 179.152 176.600 0.151 0.000 0.991 92 E CA 0.785 57.281 56.400 0.160 0.000 0.799 92 E CB -0.043 29.718 29.700 0.103 0.000 0.748 92 E HN 0.442 nan 8.360 nan 0.000 0.449 93 A N 1.521 124.440 122.820 0.166 0.000 1.892 93 A HA -0.303 4.017 4.320 0.000 0.000 0.218 93 A C 2.112 179.754 177.584 0.097 0.000 1.188 93 A CA 1.990 54.102 52.037 0.126 0.000 0.631 93 A CB -0.797 18.294 19.000 0.151 0.000 0.822 93 A HN 0.519 nan 8.150 nan 0.000 0.447 94 E N -0.450 119.849 120.200 0.164 0.000 2.085 94 E HA -0.199 4.151 4.350 0.000 0.000 0.194 94 E C 2.208 178.855 176.600 0.078 0.000 0.994 94 E CA 1.446 57.892 56.400 0.076 0.000 0.801 94 E CB -0.216 29.616 29.700 0.220 0.000 0.743 94 E HN 0.561 nan 8.360 nan 0.000 0.453 95 S N 0.101 115.876 115.700 0.126 0.000 2.356 95 S HA -0.125 4.345 4.470 0.000 0.000 0.223 95 S C 2.098 176.737 174.600 0.065 0.000 1.032 95 S CA 1.127 59.386 58.200 0.098 0.000 1.005 95 S CB -0.311 62.952 63.200 0.105 0.000 0.867 95 S HN 0.347 nan 8.310 nan 0.000 0.449 96 L N 0.853 122.111 121.223 0.058 0.000 2.042 96 L HA -0.119 4.221 4.340 0.000 0.000 0.210 96 L C 2.491 179.370 176.870 0.016 0.000 1.076 96 L CA 1.246 56.108 54.840 0.036 0.000 0.749 96 L CB -0.565 41.515 42.059 0.035 0.000 0.893 96 L HN 0.355 nan 8.230 nan 0.000 0.432 97 L N -0.540 120.681 121.223 -0.004 0.000 2.056 97 L HA -0.190 4.150 4.340 0.000 0.000 0.207 97 L C 2.624 179.487 176.870 -0.013 0.000 1.078 97 L CA 1.286 56.103 54.840 -0.038 0.000 0.749 97 L CB -0.447 41.548 42.059 -0.107 0.000 0.901 97 L HN 0.180 nan 8.230 nan 0.000 0.433 98 K N 0.202 120.602 120.400 -0.001 0.000 2.097 98 K HA -0.188 4.132 4.320 0.000 0.000 0.206 98 K C 2.133 178.791 176.600 0.097 0.000 1.049 98 K CA 1.319 57.634 56.287 0.047 0.000 0.933 98 K CB -0.069 32.472 32.500 0.069 0.000 0.717 98 K HN 0.256 nan 8.250 nan 0.000 0.442 99 K N 0.505 120.943 120.400 0.062 0.000 2.031 99 K HA -0.047 4.273 4.320 0.000 0.000 0.205 99 K C 2.263 178.880 176.600 0.028 0.000 1.049 99 K CA 1.087 57.402 56.287 0.046 0.000 0.939 99 K CB -0.119 32.402 32.500 0.036 0.000 0.717 99 K HN 0.100 nan 8.250 nan 0.000 0.438 100 A N 1.110 123.944 122.820 0.024 0.000 1.883 100 A HA -0.201 4.119 4.320 0.000 0.000 0.217 100 A C 2.026 179.605 177.584 -0.009 0.000 1.186 100 A CA 1.346 53.382 52.037 -0.002 0.000 0.624 100 A CB -0.794 18.201 19.000 -0.008 0.000 0.822 100 A HN 0.356 nan 8.150 nan 0.000 0.444 101 F N 1.100 120.965 119.950 -0.141 0.000 2.095 101 F HA -0.145 4.382 4.527 0.000 0.000 0.298 101 F C 2.511 178.209 175.800 -0.170 0.000 1.104 101 F CA 1.370 59.250 58.000 -0.201 0.000 1.232 101 F CB -0.505 38.324 39.000 -0.285 0.000 0.987 101 F HN 0.239 nan 8.300 nan 0.000 0.475 102 A N -0.120 122.649 122.820 -0.085 0.000 2.019 102 A HA -0.250 4.070 4.320 0.000 0.000 0.219 102 A C 2.127 179.604 177.584 -0.179 0.000 1.164 102 A CA 1.695 53.647 52.037 -0.141 0.000 0.644 102 A CB -1.077 17.927 19.000 0.007 0.000 0.805 102 A HN 0.606 nan 8.150 nan 0.000 0.449 103 N N -0.602 118.010 118.700 -0.146 0.000 2.467 103 N HA 0.044 4.784 4.740 0.000 0.000 0.184 103 N C 1.059 176.469 175.510 -0.167 0.000 1.106 103 N CA 1.201 54.178 53.050 -0.121 0.000 0.892 103 N CB 0.037 38.480 38.487 -0.073 0.000 0.969 103 N HN 0.578 nan 8.380 nan 0.000 0.454 104 G N 0.746 109.382 108.800 -0.274 0.000 2.144 104 G HA2 -0.179 3.782 3.960 0.000 0.000 0.218 104 G HA3 -0.179 3.782 3.960 0.000 0.000 0.218 104 G C -0.494 174.279 174.900 -0.210 0.000 0.988 104 G CA -0.318 44.612 45.100 -0.283 0.000 0.659 104 G HN 0.330 nan 8.290 nan 0.000 0.522 105 E N 1.052 121.151 120.200 -0.169 0.000 2.366 105 E HA 0.435 4.785 4.350 0.000 0.000 0.266 105 E C 1.213 177.759 176.600 -0.091 0.000 1.015 105 E CA 0.640 56.978 56.400 -0.102 0.000 0.906 105 E CB 0.854 30.514 29.700 -0.067 0.000 0.979 105 E HN 0.497 nan 8.360 nan 0.000 0.443 106 G N 2.038 110.795 108.800 -0.072 0.000 2.616 106 G HA2 0.055 4.015 3.960 0.000 0.000 0.268 106 G HA3 0.055 4.015 3.960 0.000 0.000 0.268 106 G C 0.472 175.353 174.900 -0.033 0.000 1.213 106 G CA -0.293 44.777 45.100 -0.050 0.000 0.926 106 G HN 0.679 nan 8.290 nan 0.000 0.523 107 N N -1.627 117.058 118.700 -0.026 0.000 2.740 107 N HA -0.214 4.526 4.740 0.000 0.000 0.248 107 N C 1.011 176.494 175.510 -0.045 0.000 1.062 107 N CA 1.830 54.860 53.050 -0.033 0.000 0.704 107 N CB -1.033 37.434 38.487 -0.033 0.000 0.968 107 N HN 0.858 nan 8.380 nan 0.000 0.547 108 T N -4.226 110.300 114.554 -0.046 0.000 3.115 108 T HA 0.198 4.548 4.350 0.000 0.000 0.256 108 T C 1.738 176.293 174.700 -0.242 0.000 0.970 108 T CA 0.385 62.435 62.100 -0.084 0.000 1.010 108 T CB -0.439 68.439 68.868 0.016 0.000 1.151 108 T HN 0.124 nan 8.240 nan 0.000 0.479 109 L N 0.899 121.924 121.223 -0.330 0.000 1.970 109 L HA -0.053 4.287 4.340 0.000 0.000 0.212 109 L C 2.479 179.098 176.870 -0.418 0.000 1.071 109 L CA 1.564 55.999 54.840 -0.674 0.000 0.751 109 L CB -0.407 41.276 42.059 -0.627 0.000 0.889 109 L HN 0.187 nan 8.230 nan 0.000 0.432 110 I N 0.070 120.520 120.570 -0.200 0.000 2.163 110 I HA -0.201 3.969 4.170 0.000 0.000 0.243 110 I C -0.111 175.954 176.117 -0.088 0.000 1.085 110 I CA 1.661 62.909 61.300 -0.087 0.000 1.347 110 I CB -2.753 35.237 38.000 -0.017 0.000 1.044 110 I HN 0.216 nan 8.210 nan 0.000 0.408 111 P HA -0.170 nan 4.420 nan 0.000 0.216 111 P C 2.070 179.279 177.300 -0.151 0.000 1.150 111 P CA 1.112 64.163 63.100 -0.082 0.000 0.843 111 P CB 0.002 31.654 31.700 -0.080 0.000 0.787 112 L N -0.546 120.526 121.223 -0.252 0.000 2.072 112 L HA 0.030 4.370 4.340 0.000 0.000 0.205 112 L C 2.181 178.848 176.870 -0.338 0.000 1.079 112 L CA 1.820 56.431 54.840 -0.380 0.000 0.752 112 L CB -1.579 40.199 42.059 -0.469 0.000 0.906 112 L HN -0.137 nan 8.230 nan 0.000 0.436 113 A N -0.885 121.891 122.820 -0.073 0.000 1.933 113 A HA -0.175 4.145 4.320 0.000 0.000 0.218 113 A C 2.164 179.741 177.584 -0.012 0.000 1.175 113 A CA 1.859 53.979 52.037 0.138 0.000 0.628 113 A CB -0.505 18.656 19.000 0.268 0.000 0.814 113 A HN 0.445 nan 8.150 nan 0.000 0.444 114 M N -1.006 118.560 119.600 -0.057 0.000 2.374 114 M HA -0.036 4.444 4.480 0.000 0.000 0.264 114 M C 2.029 178.284 176.300 -0.075 0.000 1.067 114 M CA 0.903 56.163 55.300 -0.067 0.000 1.103 114 M CB -1.073 31.515 32.600 -0.021 0.000 1.402 114 M HN 0.478 nan 8.290 nan 0.000 0.444 115 L N -0.443 120.700 121.223 -0.134 0.000 2.056 115 L HA -0.152 4.188 4.340 0.000 0.000 0.207 115 L C 2.050 178.882 176.870 -0.062 0.000 1.078 115 L CA 1.878 56.654 54.840 -0.107 0.000 0.749 115 L CB -0.842 41.024 42.059 -0.322 0.000 0.901 115 L HN 0.134 nan 8.230 nan 0.000 0.433 116 Y N -0.590 119.598 120.300 -0.187 0.000 2.263 116 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 116 Y C 2.388 178.223 175.900 -0.109 0.000 1.130 116 Y CA 0.973 58.948 58.100 -0.209 0.000 1.179 116 Y CB -0.804 37.505 38.460 -0.252 0.000 0.998 116 Y HN 0.123 nan 8.280 nan 0.000 0.532 117 L N -0.591 120.645 121.223 0.022 0.000 2.072 117 L HA -0.184 4.156 4.340 0.000 0.000 0.205 117 L C 2.311 179.078 176.870 -0.173 0.000 1.079 117 L CA 1.167 55.961 54.840 -0.077 0.000 0.752 117 L CB -0.423 41.574 42.059 -0.103 0.000 0.906 117 L HN 0.189 nan 8.230 nan 0.000 0.436 118 Q N -0.906 118.741 119.800 -0.255 0.000 2.269 118 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 118 Q C -0.051 175.483 176.000 -0.778 0.000 0.946 118 Q CA 0.969 56.433 55.803 -0.566 0.000 0.877 118 Q CB 0.397 28.690 28.738 -0.742 0.000 0.963 118 Q HN 0.494 nan 8.270 nan 0.000 0.472 119 Y N 0.201 120.495 120.300 -0.009 0.000 2.473 119 Y HA 0.225 4.775 4.550 0.000 0.000 0.345 119 Y C -1.682 174.318 175.900 0.166 0.000 0.932 119 Y CA -2.022 56.105 58.100 0.045 0.000 1.124 119 Y CB 0.924 39.351 38.460 -0.055 0.000 1.162 119 Y HN 0.028 nan 8.280 nan 0.000 0.629 120 P HA -0.173 nan 4.420 nan 0.000 0.222 120 P C 0.647 178.033 177.300 0.144 0.000 1.147 120 P CA 1.676 64.847 63.100 0.118 0.000 0.790 120 P CB 0.251 31.899 31.700 -0.086 0.000 0.780 121 H N -1.091 118.088 119.070 0.180 0.000 2.546 121 H HA 0.126 4.683 4.556 0.000 0.000 0.277 121 H C 1.568 176.947 175.328 0.085 0.000 1.004 121 H CA 0.415 56.535 56.048 0.121 0.000 1.231 121 H CB 0.134 29.958 29.762 0.103 0.000 1.382 121 H HN 0.123 nan 8.280 nan 0.000 0.580 122 S N -0.162 115.640 115.700 0.170 0.000 2.535 122 S HA 0.090 4.560 4.470 0.000 0.000 0.214 122 S C -0.185 174.180 174.600 -0.392 0.000 0.980 122 S CA 0.088 58.211 58.200 -0.128 0.000 0.907 122 S CB 0.385 63.479 63.200 -0.177 0.000 0.790 122 S HN 0.204 nan 8.310 nan 0.000 0.510 123 F N 1.677 121.779 119.950 0.253 0.000 2.577 123 F HA 0.339 4.866 4.527 0.000 0.000 0.342 123 F C -1.791 174.062 175.800 0.088 0.000 1.479 123 F CA -2.109 56.011 58.000 0.199 0.000 1.110 123 F CB 0.961 40.076 39.000 0.191 0.000 1.306 123 F HN -0.021 nan 8.300 nan 0.000 0.554 124 P HA -0.205 nan 4.420 nan 0.000 0.218 124 P C 1.031 178.377 177.300 0.076 0.000 1.146 124 P CA 1.824 64.995 63.100 0.118 0.000 0.813 124 P CB 0.075 31.832 31.700 0.093 0.000 0.778 125 N N -0.304 118.443 118.700 0.080 0.000 2.398 125 N HA 0.224 4.964 4.740 0.000 0.000 0.188 125 N C 0.653 176.150 175.510 -0.021 0.000 1.122 125 N CA 0.241 53.308 53.050 0.029 0.000 0.866 125 N CB 0.050 38.552 38.487 0.026 0.000 0.970 125 N HN 0.020 nan 8.380 nan 0.000 0.462 126 V N 0.722 120.615 119.914 -0.035 0.000 2.769 126 V HA 0.464 4.584 4.120 0.000 0.000 0.312 126 V C -0.854 175.099 176.094 -0.235 0.000 1.061 126 V CA -1.237 60.929 62.300 -0.223 0.000 0.931 126 V CB 1.975 33.486 31.823 -0.521 0.000 1.010 126 V HN 0.552 nan 8.190 nan 0.000 0.433 127 N N 2.001 120.523 118.700 -0.296 0.000 2.491 127 N HA 0.361 5.101 4.740 0.000 0.000 0.274 127 N C 0.715 176.032 175.510 -0.322 0.000 1.023 127 N CA 0.216 53.123 53.050 -0.239 0.000 0.902 127 N CB 2.214 40.600 38.487 -0.168 0.000 1.267 127 N HN 0.767 nan 8.380 nan 0.000 0.503 128 A N 3.352 126.001 122.820 -0.284 0.000 1.892 128 A HA -0.268 4.052 4.320 0.000 0.000 0.218 128 A C 1.936 179.344 177.584 -0.294 0.000 1.188 128 A CA 1.847 53.726 52.037 -0.263 0.000 0.631 128 A CB -0.549 18.378 19.000 -0.123 0.000 0.822 128 A HN 0.770 nan 8.150 nan 0.000 0.447 129 Q N -0.468 119.196 119.800 -0.228 0.000 2.061 129 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 129 Q C 2.189 178.034 176.000 -0.259 0.000 0.984 129 Q CA 2.504 58.175 55.803 -0.219 0.000 0.846 129 Q CB -0.464 28.184 28.738 -0.150 0.000 0.902 129 Q HN 0.755 nan 8.270 nan 0.000 0.421 130 Q N -1.062 118.587 119.800 -0.252 0.000 2.061 130 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 130 Q C 2.113 177.888 176.000 -0.374 0.000 0.984 130 Q CA 1.835 57.485 55.803 -0.254 0.000 0.846 130 Q CB -0.028 28.581 28.738 -0.215 0.000 0.902 130 Q HN 0.406 nan 8.270 nan 0.000 0.421 131 Q N 0.109 119.591 119.800 -0.531 0.000 2.030 131 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 131 Q C 2.187 177.430 176.000 -1.261 0.000 0.986 131 Q CA 1.450 56.713 55.803 -0.900 0.000 0.843 131 Q CB -0.367 27.765 28.738 -1.011 0.000 0.904 131 Q HN 0.513 nan 8.270 nan 0.000 0.420 132 I N 0.360 120.374 120.570 -0.927 0.000 2.226 132 I HA -0.255 3.915 4.170 0.000 0.000 0.245 132 I C 2.348 178.301 176.117 -0.273 0.000 1.100 132 I CA 0.922 61.899 61.300 -0.538 0.000 1.374 132 I CB -0.242 37.588 38.000 -0.284 0.000 1.057 132 I HN 0.054 nan 8.210 nan 0.000 0.413 133 S N -0.103 115.437 115.700 -0.266 0.000 2.368 133 S HA -0.245 4.225 4.470 0.000 0.000 0.224 133 S C 1.957 176.475 174.600 -0.136 0.000 1.029 133 S CA 1.282 59.388 58.200 -0.157 0.000 0.988 133 S CB -0.262 62.852 63.200 -0.143 0.000 0.838 133 S HN 0.474 nan 8.310 nan 0.000 0.462 134 Q N -0.271 119.398 119.800 -0.219 0.000 2.030 134 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 134 Q C 1.737 177.744 176.000 0.012 0.000 0.986 134 Q CA 1.722 57.441 55.803 -0.139 0.000 0.843 134 Q CB -0.232 28.379 28.738 -0.212 0.000 0.904 134 Q HN 0.603 nan 8.270 nan 0.000 0.420 135 W N 0.863 122.197 121.300 0.058 0.000 2.363 135 W HA -0.128 4.532 4.660 0.000 0.000 0.296 135 W C 2.316 178.846 176.519 0.018 0.000 1.212 135 W CA 0.899 58.350 57.345 0.177 0.000 1.260 135 W CB -1.091 28.528 29.460 0.264 0.000 1.131 135 W HN 0.397 nan 8.180 nan 0.000 0.530 136 Q N 0.921 120.820 119.800 0.165 0.000 2.020 136 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 136 Q C 2.355 178.346 176.000 -0.014 0.000 0.982 136 Q CA 2.827 58.668 55.803 0.064 0.000 0.838 136 Q CB -1.024 27.721 28.738 0.011 0.000 0.899 136 Q HN 0.063 nan 8.270 nan 0.000 0.423 137 A N 0.664 123.465 122.820 -0.032 0.000 1.884 137 A HA -0.194 4.126 4.320 0.000 0.000 0.219 137 A C 2.267 179.788 177.584 -0.105 0.000 1.197 137 A CA 2.496 54.500 52.037 -0.055 0.000 0.637 137 A CB -1.465 17.508 19.000 -0.045 0.000 0.827 137 A HN 0.607 nan 8.150 nan 0.000 0.450 138 A N -1.952 120.765 122.820 -0.173 0.000 2.259 138 A HA 0.335 4.655 4.320 0.000 0.000 0.212 138 A C 1.966 179.259 177.584 -0.486 0.000 1.178 138 A CA 1.422 53.242 52.037 -0.362 0.000 0.734 138 A CB -1.237 17.428 19.000 -0.557 0.000 0.774 138 A HN 2.162 nan 8.150 nan 0.000 0.481 139 G N -2.587 106.027 108.800 -0.310 0.000 2.136 139 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 139 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 139 G C -0.137 174.705 174.900 -0.097 0.000 0.989 139 G CA 0.199 45.191 45.100 -0.180 0.000 0.682 139 G HN 0.443 nan 8.290 nan 0.000 0.522 140 Y N 0.063 120.432 120.300 0.115 0.000 2.465 140 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 140 Y C -0.256 175.691 175.900 0.078 0.000 1.102 140 Y CA -1.694 56.473 58.100 0.110 0.000 1.358 140 Y CB 0.101 38.656 38.460 0.158 0.000 1.213 140 Y HN 0.019 nan 8.280 nan 0.000 0.525 141 P HA -0.230 nan 4.420 nan 0.000 0.216 141 P C 0.701 178.066 177.300 0.108 0.000 1.167 141 P CA 1.937 65.108 63.100 0.118 0.000 0.914 141 P CB 0.278 32.029 31.700 0.085 0.000 0.793 142 E N -0.816 119.450 120.200 0.110 0.000 2.472 142 E HA -0.040 4.310 4.350 0.000 0.000 0.200 142 E C 1.922 178.585 176.600 0.105 0.000 1.046 142 E CA 0.555 57.001 56.400 0.077 0.000 0.871 142 E CB -0.419 29.301 29.700 0.032 0.000 0.806 142 E HN 0.222 nan 8.360 nan 0.000 0.533 143 A N 1.245 124.168 122.820 0.172 0.000 1.972 143 A HA -0.112 4.208 4.320 0.000 0.000 0.219 143 A C 2.348 179.999 177.584 0.111 0.000 1.169 143 A CA 1.557 53.725 52.037 0.218 0.000 0.635 143 A CB -0.956 18.216 19.000 0.286 0.000 0.810 143 A HN 0.386 nan 8.150 nan 0.000 0.446 144 G N 0.060 108.904 108.800 0.072 0.000 2.433 144 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 144 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 144 G C 1.465 176.376 174.900 0.019 0.000 1.186 144 G CA 1.205 46.322 45.100 0.028 0.000 0.779 144 G HN 0.502 nan 8.290 nan 0.000 0.543 145 L N 1.720 122.969 121.223 0.043 0.000 2.013 145 L HA 0.003 4.343 4.340 0.000 0.000 0.212 145 L C 3.042 179.947 176.870 0.058 0.000 1.073 145 L CA 2.311 57.189 54.840 0.064 0.000 0.753 145 L CB -1.020 41.082 42.059 0.072 0.000 0.890 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 A N -1.161 121.693 122.820 0.056 0.000 1.978 146 A HA -0.300 4.021 4.320 0.000 0.000 0.220 146 A C 2.252 179.800 177.584 -0.059 0.000 1.170 146 A CA 1.874 53.940 52.037 0.049 0.000 0.636 146 A CB -0.667 18.428 19.000 0.158 0.000 0.810 146 A HN 0.629 nan 8.150 nan 0.000 0.448 147 Q N -0.058 119.667 119.800 -0.126 0.000 2.016 147 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 147 Q C 1.873 177.546 176.000 -0.545 0.000 0.978 147 Q CA 2.282 57.865 55.803 -0.366 0.000 0.833 147 Q CB -0.641 27.903 28.738 -0.323 0.000 0.895 147 Q HN 0.328 nan 8.270 nan 0.000 0.427 148 V N 0.653 120.430 119.914 -0.229 0.000 2.407 148 V HA -0.249 3.871 4.120 0.000 0.000 0.248 148 V C 2.353 178.482 176.094 0.058 0.000 1.055 148 V CA 1.675 63.976 62.300 0.003 0.000 1.049 148 V CB -0.611 31.318 31.823 0.177 0.000 0.662 148 V HN 0.366 nan 8.190 nan 0.000 0.455 149 L N -0.752 120.480 121.223 0.016 0.000 2.131 149 L HA -0.185 4.155 4.340 0.000 0.000 0.210 149 L C 2.375 179.208 176.870 -0.063 0.000 1.092 149 L CA 1.425 56.256 54.840 -0.015 0.000 0.759 149 L CB -0.375 41.671 42.059 -0.021 0.000 0.903 149 L HN 0.361 nan 8.230 nan 0.000 0.435 150 L N -1.601 119.536 121.223 -0.142 0.000 2.027 150 L HA -0.252 4.088 4.340 0.000 0.000 0.206 150 L C 2.588 179.442 176.870 -0.026 0.000 1.074 150 L CA 1.425 56.174 54.840 -0.151 0.000 0.745 150 L CB -0.319 41.580 42.059 -0.267 0.000 0.898 150 L HN 0.096 nan 8.230 nan 0.000 0.433 151 Y N 0.508 120.802 120.300 -0.011 0.000 2.165 151 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 151 Y C 2.817 178.785 175.900 0.114 0.000 1.155 151 Y CA 1.431 59.556 58.100 0.041 0.000 1.164 151 Y CB -0.812 37.673 38.460 0.043 0.000 0.978 151 Y HN 0.166 nan 8.280 nan 0.000 0.513 152 R N -0.847 119.824 120.500 0.285 0.000 2.075 152 R HA -0.105 4.235 4.340 0.000 0.000 0.232 152 R C 2.202 178.518 176.300 0.027 0.000 1.126 152 R CA 1.774 57.959 56.100 0.142 0.000 0.963 152 R CB -0.758 29.566 30.300 0.040 0.000 0.858 152 R HN 0.272 nan 8.270 nan 0.000 0.435 153 T N 1.242 115.783 114.554 -0.021 0.000 2.684 153 T HA -0.169 4.182 4.350 0.000 0.000 0.267 153 T C 1.393 176.068 174.700 -0.042 0.000 1.036 153 T CA 1.288 63.342 62.100 -0.077 0.000 1.148 153 T CB -0.069 68.731 68.868 -0.112 0.000 0.863 153 T HN 0.315 nan 8.240 nan 0.000 0.436 154 Q N 0.279 120.082 119.800 0.005 0.000 2.225 154 Q HA 0.333 4.673 4.340 0.000 0.000 0.222 154 Q C 1.274 177.308 176.000 0.056 0.000 0.887 154 Q CA -0.135 55.680 55.803 0.021 0.000 0.958 154 Q CB 0.083 28.837 28.738 0.028 0.000 1.058 154 Q HN 0.583 nan 8.270 nan 0.000 0.459 155 G N 1.597 110.433 108.800 0.060 0.000 2.337 155 G HA2 -0.353 3.607 3.960 0.000 0.000 0.290 155 G HA3 -0.353 3.607 3.960 0.000 0.000 0.290 155 G C 0.697 175.659 174.900 0.102 0.000 1.003 155 G CA 1.178 46.321 45.100 0.071 0.000 0.825 155 G HN 0.505 nan 8.290 nan 0.000 0.509 156 T N -4.094 110.550 114.554 0.150 0.000 3.174 156 T HA 0.262 4.612 4.350 0.000 0.000 0.269 156 T C 1.448 176.227 174.700 0.132 0.000 1.017 156 T CA 0.486 62.669 62.100 0.137 0.000 0.899 156 T CB 0.084 69.055 68.868 0.172 0.000 1.077 156 T HN 0.385 nan 8.240 nan 0.000 0.552 157 Y N 3.096 123.425 120.300 0.048 0.000 2.069 157 Y HA -0.254 4.297 4.550 0.000 0.000 0.278 157 Y C 1.789 177.653 175.900 -0.061 0.000 1.175 157 Y CA 2.141 60.248 58.100 0.010 0.000 1.134 157 Y CB -0.357 38.134 38.460 0.052 0.000 0.965 157 Y HN 0.200 nan 8.280 nan 0.000 0.498 158 D N -0.293 120.202 120.400 0.159 0.000 2.221 158 D HA -0.186 4.454 4.640 0.000 0.000 0.204 158 D C 1.616 177.832 176.300 -0.139 0.000 0.982 158 D CA 1.394 55.417 54.000 0.038 0.000 0.857 158 D CB -0.266 40.567 40.800 0.055 0.000 0.934 158 D HN 0.503 nan 8.370 nan 0.000 0.475 159 Q N -0.727 118.937 119.800 -0.226 0.000 2.365 159 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 159 Q C 0.078 175.553 176.000 -0.876 0.000 0.929 159 Q CA 0.460 55.999 55.803 -0.439 0.000 0.948 159 Q CB 0.210 28.704 28.738 -0.407 0.000 1.043 159 Q HN 0.412 nan 8.270 nan 0.000 0.505 160 H N -1.455 117.339 119.070 -0.460 0.000 2.637 160 H HA 0.226 4.782 4.556 0.000 0.000 0.245 160 H C 0.654 175.693 175.328 -0.482 0.000 1.190 160 H CA -0.159 55.546 56.048 -0.571 0.000 0.934 160 H CB 0.366 29.437 29.762 -1.153 0.000 1.950 160 H HN 0.061 nan 8.280 nan 0.000 0.614 161 L N -0.162 120.874 121.223 -0.311 0.000 2.042 161 L HA -0.197 4.143 4.340 0.000 0.000 0.210 161 L C 1.425 178.209 176.870 -0.144 0.000 1.076 161 L CA 1.370 56.072 54.840 -0.230 0.000 0.749 161 L CB -0.112 41.872 42.059 -0.125 0.000 0.893 161 L HN 0.401 nan 8.230 nan 0.000 0.432 162 D N -0.102 120.234 120.400 -0.106 0.000 2.144 162 D HA -0.154 4.486 4.640 0.000 0.000 0.200 162 D C 1.844 178.128 176.300 -0.027 0.000 0.978 162 D CA 1.074 55.044 54.000 -0.050 0.000 0.833 162 D CB -0.182 40.595 40.800 -0.038 0.000 0.961 162 D HN 0.345 nan 8.370 nan 0.000 0.470 163 D N 0.262 120.652 120.400 -0.015 0.000 2.123 163 D HA -0.073 4.567 4.640 0.000 0.000 0.200 163 D C 2.297 178.628 176.300 0.053 0.000 0.976 163 D CA 0.443 54.477 54.000 0.057 0.000 0.831 163 D CB -0.013 40.881 40.800 0.157 0.000 0.974 163 D HN 0.056 nan 8.370 nan 0.000 0.469 164 V N 1.357 121.262 119.914 -0.015 0.000 2.407 164 V HA -0.227 3.893 4.120 0.000 0.000 0.248 164 V C 2.494 178.565 176.094 -0.040 0.000 1.055 164 V CA 1.774 64.064 62.300 -0.017 0.000 1.049 164 V CB -0.450 31.272 31.823 -0.168 0.000 0.662 164 V HN 0.206 nan 8.190 nan 0.000 0.455 165 E N 0.476 120.632 120.200 -0.073 0.000 2.051 165 E HA -0.273 4.077 4.350 0.000 0.000 0.192 165 E C 2.436 179.017 176.600 -0.031 0.000 0.991 165 E CA 1.635 57.987 56.400 -0.079 0.000 0.799 165 E CB -0.201 29.465 29.700 -0.058 0.000 0.748 165 E HN 0.481 nan 8.360 nan 0.000 0.449 166 R N 0.456 120.952 120.500 -0.007 0.000 2.075 166 R HA -0.146 4.195 4.340 0.000 0.000 0.230 166 R C 2.498 178.799 176.300 0.002 0.000 1.140 166 R CA 1.852 57.955 56.100 0.006 0.000 0.928 166 R CB -0.505 29.805 30.300 0.016 0.000 0.834 166 R HN 0.273 nan 8.270 nan 0.000 0.429 167 I N 0.461 121.038 120.570 0.011 0.000 2.113 167 I HA -0.436 3.735 4.170 0.000 0.000 0.242 167 I C 2.633 178.745 176.117 -0.009 0.000 1.064 167 I CA 1.547 62.853 61.300 0.010 0.000 1.320 167 I CB -0.370 37.647 38.000 0.027 0.000 1.028 167 I HN 0.391 nan 8.210 nan 0.000 0.406 168 c N 0.393 118.980 118.600 -0.021 0.000 2.432 168 c HA -0.102 4.469 4.570 0.000 0.000 0.280 168 c C 2.731 176.773 174.090 -0.080 0.000 1.353 168 c CA 0.617 56.913 56.329 -0.054 0.000 1.766 168 c CB -0.952 41.520 42.510 -0.064 0.000 1.924 168 c HN 0.386 nan 8.230 nan 0.000 0.509 169 K N 0.692 121.060 120.400 -0.053 0.000 2.097 169 K HA -0.075 4.245 4.320 0.000 0.000 0.205 169 K C 2.149 178.722 176.600 -0.045 0.000 1.050 169 K CA 1.461 57.721 56.287 -0.045 0.000 0.938 169 K CB -0.175 32.323 32.500 -0.005 0.000 0.718 169 K HN 0.475 nan 8.250 nan 0.000 0.442 170 A N 0.745 123.547 122.820 -0.030 0.000 1.930 170 A HA 0.024 4.344 4.320 0.000 0.000 0.215 170 A C 2.132 179.699 177.584 -0.029 0.000 1.176 170 A CA 1.492 53.516 52.037 -0.021 0.000 0.632 170 A CB -0.277 18.718 19.000 -0.008 0.000 0.819 170 A HN 0.307 nan 8.150 nan 0.000 0.445 171 A N -0.917 121.881 122.820 -0.038 0.000 2.178 171 A HA 0.271 4.591 4.320 0.000 0.000 0.211 171 A C 1.841 179.379 177.584 -0.077 0.000 1.157 171 A CA 0.873 52.886 52.037 -0.040 0.000 0.780 171 A CB -0.468 18.515 19.000 -0.028 0.000 0.828 171 A HN 0.473 nan 8.150 nan 0.000 0.476 172 L N 0.923 122.071 121.223 -0.125 0.000 2.011 172 L HA -0.306 4.034 4.340 0.000 0.000 0.225 172 L C 1.803 178.574 176.870 -0.165 0.000 1.084 172 L CA 2.465 57.169 54.840 -0.228 0.000 0.791 172 L CB -0.645 41.238 42.059 -0.293 0.000 0.898 172 L HN 0.415 nan 8.230 nan 0.000 0.440 173 N N -1.393 117.256 118.700 -0.085 0.000 2.453 173 N HA -0.113 4.628 4.740 0.000 0.000 0.183 173 N C 1.633 177.138 175.510 -0.009 0.000 1.041 173 N CA 1.576 54.610 53.050 -0.026 0.000 0.900 173 N CB -0.271 38.211 38.487 -0.009 0.000 0.961 173 N HN 0.717 nan 8.380 nan 0.000 0.443 174 T N -3.765 110.778 114.554 -0.020 0.000 3.001 174 T HA 0.134 4.484 4.350 0.000 0.000 0.251 174 T C 0.412 175.106 174.700 -0.009 0.000 1.040 174 T CA 0.031 62.127 62.100 -0.006 0.000 0.985 174 T CB 0.188 69.055 68.868 -0.001 0.000 1.011 174 T HN -0.134 nan 8.240 nan 0.000 0.509 175 T N 3.136 117.674 114.554 -0.027 0.000 3.068 175 T HA 0.298 4.648 4.350 0.000 0.000 0.364 175 T C 0.239 174.912 174.700 -0.045 0.000 1.161 175 T CA -0.439 61.641 62.100 -0.034 0.000 1.155 175 T CB 1.242 70.086 68.868 -0.039 0.000 1.060 175 T HN 0.385 nan 8.240 nan 0.000 0.513 176 D N 1.911 122.316 120.400 0.008 0.000 2.221 176 D HA -0.154 4.487 4.640 0.000 0.000 0.204 176 D C 1.704 178.040 176.300 0.060 0.000 0.982 176 D CA 0.504 54.567 54.000 0.105 0.000 0.857 176 D CB -0.127 40.740 40.800 0.112 0.000 0.934 176 D HN 0.430 nan 8.370 nan 0.000 0.475 177 I N 0.111 120.631 120.570 -0.083 0.000 2.800 177 I HA -0.179 3.991 4.170 0.000 0.000 0.266 177 I C 1.334 177.345 176.117 -0.176 0.000 1.249 177 I CA 0.440 61.608 61.300 -0.219 0.000 1.458 177 I CB -0.341 37.354 38.000 -0.509 0.000 1.093 177 I HN 0.207 nan 8.210 nan 0.000 0.466 178 c N -0.290 118.234 118.600 -0.126 0.000 2.448 178 c HA -0.111 4.460 4.570 0.000 0.000 0.280 178 c C 2.420 176.441 174.090 -0.115 0.000 1.398 178 c CA 0.293 56.542 56.329 -0.133 0.000 1.774 178 c CB -1.348 41.057 42.510 -0.174 0.000 1.888 178 c HN 0.540 nan 8.230 nan 0.000 0.519 179 Y N 0.166 120.430 120.300 -0.060 0.000 2.224 179 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 179 Y C 2.520 178.398 175.900 -0.037 0.000 1.146 179 Y CA 1.564 59.643 58.100 -0.035 0.000 1.182 179 Y CB -0.707 37.732 38.460 -0.036 0.000 0.983 179 Y HN 0.111 nan 8.280 nan 0.000 0.524 180 V N -0.172 119.798 119.914 0.093 0.000 2.358 180 V HA -0.216 3.904 4.120 0.000 0.000 0.246 180 V C 2.183 178.296 176.094 0.031 0.000 1.047 180 V CA 1.816 64.141 62.300 0.042 0.000 1.035 180 V CB -0.362 31.457 31.823 -0.006 0.000 0.658 180 V HN 0.333 nan 8.190 nan 0.000 0.452 181 E N 0.064 120.274 120.200 0.016 0.000 2.110 181 E HA -0.146 4.204 4.350 0.000 0.000 0.193 181 E C 2.193 178.788 176.600 -0.008 0.000 0.988 181 E CA 1.102 57.543 56.400 0.068 0.000 0.804 181 E CB -0.306 29.456 29.700 0.103 0.000 0.745 181 E HN 0.505 nan 8.360 nan 0.000 0.458 182 L N 0.271 121.434 121.223 -0.100 0.000 2.093 182 L HA -0.104 4.236 4.340 0.000 0.000 0.208 182 L C 2.494 179.186 176.870 -0.298 0.000 1.085 182 L CA 0.995 55.645 54.840 -0.317 0.000 0.755 182 L CB -0.483 41.440 42.059 -0.227 0.000 0.904 182 L HN 0.053 nan 8.230 nan 0.000 0.435 183 A N -0.286 122.526 122.820 -0.014 0.000 1.902 183 A HA -0.197 4.123 4.320 0.000 0.000 0.217 183 A C 2.356 179.978 177.584 0.064 0.000 1.181 183 A CA 2.320 54.414 52.037 0.095 0.000 0.623 183 A CB -0.875 18.188 19.000 0.106 0.000 0.818 183 A HN 0.380 nan 8.150 nan 0.000 0.443 184 T N -0.253 114.322 114.554 0.036 0.000 2.674 184 T HA -0.135 4.215 4.350 0.000 0.000 0.265 184 T C 1.896 176.637 174.700 0.070 0.000 1.039 184 T CA 1.637 63.773 62.100 0.061 0.000 1.150 184 T CB -0.567 68.340 68.868 0.066 0.000 0.864 184 T HN 0.145 nan 8.240 nan 0.000 0.427 185 V N 0.589 120.503 119.914 0.000 0.000 2.282 185 V HA -0.204 3.916 4.120 0.000 0.000 0.249 185 V C 2.272 178.371 176.094 0.009 0.000 1.057 185 V CA 1.683 63.952 62.300 -0.052 0.000 1.032 185 V CB -0.818 30.850 31.823 -0.258 0.000 0.645 185 V HN 0.492 nan 8.190 nan 0.000 0.447 186 Y N -0.159 120.180 120.300 0.065 0.000 2.352 186 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 186 Y C 2.618 178.545 175.900 0.044 0.000 1.136 186 Y CA 0.525 58.653 58.100 0.046 0.000 1.227 186 Y CB -0.597 37.887 38.460 0.040 0.000 0.991 186 Y HN 0.295 nan 8.280 nan 0.000 0.545 187 Q N 0.364 120.276 119.800 0.186 0.000 2.096 187 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 187 Q C 2.036 178.100 176.000 0.108 0.000 0.964 187 Q CA 0.936 56.815 55.803 0.127 0.000 0.838 187 Q CB -0.185 28.614 28.738 0.101 0.000 0.906 187 Q HN 0.462 nan 8.270 nan 0.000 0.444 188 K N 0.760 121.224 120.400 0.106 0.000 2.097 188 K HA -0.102 4.218 4.320 0.000 0.000 0.206 188 K C 1.700 178.349 176.600 0.082 0.000 1.049 188 K CA 0.964 57.305 56.287 0.090 0.000 0.933 188 K CB 0.026 32.586 32.500 0.100 0.000 0.717 188 K HN 0.061 nan 8.250 nan 0.000 0.442 189 K N 0.780 121.242 120.400 0.102 0.000 2.404 189 K HA 0.036 4.356 4.320 0.000 0.000 0.194 189 K C -0.377 176.275 176.600 0.086 0.000 1.023 189 K CA 0.042 56.385 56.287 0.092 0.000 1.094 189 K CB 0.390 32.961 32.500 0.119 0.000 0.841 189 K HN 0.127 nan 8.250 nan 0.000 0.523 190 Q N 0.967 120.820 119.800 0.088 0.000 2.452 190 Q HA -0.216 4.124 4.340 0.000 0.000 0.318 190 Q C -0.985 175.045 176.000 0.050 0.000 1.386 190 Q CA 0.501 56.342 55.803 0.064 0.000 0.872 190 Q CB -1.471 27.293 28.738 0.045 0.000 1.151 190 Q HN 0.393 nan 8.270 nan 0.000 0.417 191 Q N -0.729 119.109 119.800 0.064 0.000 2.706 191 Q HA 0.153 4.493 4.340 0.000 0.000 0.250 191 Q C -1.985 173.970 176.000 -0.075 0.000 1.120 191 Q CA -1.848 53.948 55.803 -0.012 0.000 0.972 191 Q CB 0.946 29.669 28.738 -0.026 0.000 1.173 191 Q HN 0.153 nan 8.270 nan 0.000 0.522 192 P HA -0.237 nan 4.420 nan 0.000 0.215 192 P C 0.783 178.031 177.300 -0.087 0.000 1.157 192 P CA 1.465 64.536 63.100 -0.048 0.000 0.874 192 P CB 0.371 32.054 31.700 -0.028 0.000 0.790 193 E N -0.619 119.521 120.200 -0.099 0.000 2.051 193 E HA -0.227 4.123 4.350 0.000 0.000 0.192 193 E C 2.107 178.598 176.600 -0.181 0.000 0.991 193 E CA 1.102 57.436 56.400 -0.109 0.000 0.799 193 E CB -0.468 29.179 29.700 -0.088 0.000 0.748 193 E HN 0.287 nan 8.360 nan 0.000 0.449 194 Q N 0.452 120.063 119.800 -0.316 0.000 2.167 194 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 194 Q C 2.075 177.724 176.000 -0.584 0.000 0.970 194 Q CA 0.968 56.419 55.803 -0.587 0.000 0.855 194 Q CB 0.004 28.072 28.738 -1.116 0.000 0.911 194 Q HN 0.172 nan 8.270 nan 0.000 0.438 195 Q N -0.433 119.145 119.800 -0.369 0.000 2.119 195 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 195 Q C 2.011 177.994 176.000 -0.027 0.000 0.972 195 Q CA 1.448 57.199 55.803 -0.087 0.000 0.847 195 Q CB -0.234 28.506 28.738 0.004 0.000 0.903 195 Q HN 0.437 nan 8.270 nan 0.000 0.433 196 A N 0.781 123.566 122.820 -0.058 0.000 1.930 196 A HA -0.190 4.130 4.320 0.000 0.000 0.217 196 A C 2.013 179.587 177.584 -0.017 0.000 1.175 196 A CA 1.735 53.755 52.037 -0.029 0.000 0.627 196 A CB -0.336 18.642 19.000 -0.037 0.000 0.815 196 A HN 0.292 nan 8.150 nan 0.000 0.443 197 E N -0.126 120.050 120.200 -0.041 0.000 2.106 197 E HA -0.147 4.203 4.350 0.000 0.000 0.192 197 E C 1.747 178.371 176.600 0.041 0.000 0.984 197 E CA 1.175 57.566 56.400 -0.015 0.000 0.806 197 E CB -0.433 29.240 29.700 -0.045 0.000 0.750 197 E HN 0.385 nan 8.360 nan 0.000 0.458 198 L N 0.134 121.397 121.223 0.066 0.000 2.046 198 L HA -0.057 4.283 4.340 0.000 0.000 0.208 198 L C 2.133 179.104 176.870 0.168 0.000 1.077 198 L CA 1.646 56.595 54.840 0.182 0.000 0.747 198 L CB -0.507 41.728 42.059 0.294 0.000 0.896 198 L HN 0.269 nan 8.230 nan 0.000 0.432 199 L N -1.115 120.164 121.223 0.093 0.000 2.141 199 L HA -0.206 4.134 4.340 0.000 0.000 0.209 199 L C 2.602 179.484 176.870 0.021 0.000 1.094 199 L CA 1.076 55.942 54.840 0.043 0.000 0.763 199 L CB -0.702 41.368 42.059 0.018 0.000 0.908 199 L HN 0.063 nan 8.230 nan 0.000 0.437 200 K N -0.701 119.716 120.400 0.029 0.000 2.057 200 K HA -0.146 4.174 4.320 0.000 0.000 0.206 200 K C 2.006 178.629 176.600 0.038 0.000 1.050 200 K CA 1.100 57.399 56.287 0.019 0.000 0.935 200 K CB -0.504 32.005 32.500 0.015 0.000 0.715 200 K HN 0.498 nan 8.250 nan 0.000 0.439 201 Q N -0.299 119.554 119.800 0.088 0.000 2.061 201 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 201 Q C 2.276 178.359 176.000 0.139 0.000 0.984 201 Q CA 2.032 57.922 55.803 0.144 0.000 0.846 201 Q CB -0.317 28.550 28.738 0.214 0.000 0.902 201 Q HN 0.426 nan 8.270 nan 0.000 0.421 202 M N 0.644 120.288 119.600 0.073 0.000 2.108 202 M HA -0.250 4.230 4.480 0.000 0.000 0.261 202 M C 2.008 178.189 176.300 -0.197 0.000 1.066 202 M CA 1.646 56.763 55.300 -0.306 0.000 1.107 202 M CB -0.030 32.331 32.600 -0.398 0.000 1.356 202 M HN 0.165 nan 8.290 nan 0.000 0.406 203 E N -0.179 119.963 120.200 -0.096 0.000 2.051 203 E HA -0.201 4.149 4.350 0.000 0.000 0.192 203 E C 1.847 178.415 176.600 -0.053 0.000 0.991 203 E CA 1.327 57.682 56.400 -0.076 0.000 0.799 203 E CB -0.113 29.559 29.700 -0.046 0.000 0.748 203 E HN 0.640 nan 8.360 nan 0.000 0.449 204 A N 0.822 123.630 122.820 -0.021 0.000 1.883 204 A HA -0.143 4.178 4.320 0.000 0.000 0.217 204 A C 2.441 180.020 177.584 -0.007 0.000 1.186 204 A CA 1.915 53.950 52.037 -0.003 0.000 0.624 204 A CB -1.398 17.615 19.000 0.021 0.000 0.822 204 A HN 0.466 nan 8.150 nan 0.000 0.444 205 G N -0.586 108.213 108.800 -0.003 0.000 2.476 205 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 205 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 205 G C 1.527 176.390 174.900 -0.060 0.000 1.164 205 G CA 1.315 46.410 45.100 -0.007 0.000 0.768 205 G HN 0.344 nan 8.290 nan 0.000 0.560 206 V N 0.598 120.448 119.914 -0.106 0.000 2.392 206 V HA -0.180 3.940 4.120 0.000 0.000 0.249 206 V C 3.029 179.085 176.094 -0.064 0.000 1.059 206 V CA 2.227 64.465 62.300 -0.103 0.000 1.051 206 V CB -0.258 31.492 31.823 -0.121 0.000 0.658 206 V HN 0.479 nan 8.190 nan 0.000 0.455 207 S N -0.565 115.106 115.700 -0.048 0.000 2.383 207 S HA -0.156 4.314 4.470 0.000 0.000 0.227 207 S C 2.093 176.680 174.600 -0.022 0.000 1.026 207 S CA 1.303 59.484 58.200 -0.031 0.000 0.981 207 S CB -0.174 63.012 63.200 -0.022 0.000 0.818 207 S HN 0.598 nan 8.310 nan 0.000 0.472 208 R N -0.346 120.144 120.500 -0.017 0.000 2.200 208 R HA 0.160 4.500 4.340 0.000 0.000 0.208 208 R C 1.555 177.848 176.300 -0.012 0.000 1.033 208 R CA 0.735 56.830 56.100 -0.008 0.000 1.000 208 R CB -0.136 30.165 30.300 0.002 0.000 0.906 208 R HN 0.502 nan 8.270 nan 0.000 0.462 209 G N 0.896 109.683 108.800 -0.021 0.000 2.143 209 G HA2 -0.225 3.735 3.960 0.000 0.000 0.175 209 G HA3 -0.225 3.735 3.960 0.000 0.000 0.175 209 G C 0.667 175.555 174.900 -0.021 0.000 1.004 209 G CA 0.421 45.507 45.100 -0.024 0.000 0.671 209 G HN 0.402 nan 8.290 nan 0.000 0.512 210 T N -2.527 112.018 114.554 -0.015 0.000 3.069 210 T HA 0.549 4.899 4.350 0.000 0.000 0.252 210 T C 0.435 175.129 174.700 -0.010 0.000 1.053 210 T CA 0.540 62.641 62.100 0.002 0.000 0.964 210 T CB 1.049 69.938 68.868 0.035 0.000 1.005 210 T HN 0.776 nan 8.240 nan 0.000 0.532 211 V N 3.145 123.023 119.914 -0.061 0.000 2.443 211 V HA 0.503 4.623 4.120 0.000 0.000 0.293 211 V C 0.554 176.565 176.094 -0.138 0.000 1.021 211 V CA -0.953 61.274 62.300 -0.121 0.000 0.848 211 V CB 1.386 33.067 31.823 -0.236 0.000 0.998 211 V HN 0.616 nan 8.190 nan 0.000 0.424 212 T N 2.200 116.669 114.554 -0.142 0.000 2.788 212 T HA 0.550 4.900 4.350 0.000 0.000 0.280 212 T C 1.427 175.967 174.700 -0.266 0.000 0.984 212 T CA 0.234 62.229 62.100 -0.175 0.000 0.972 212 T CB 1.601 70.367 68.868 -0.170 0.000 1.039 212 T HN 0.749 nan 8.240 nan 0.000 0.530 213 A N 0.180 122.794 122.820 -0.344 0.000 1.873 213 A HA -0.092 4.228 4.320 0.000 0.000 0.215 213 A C 2.381 179.491 177.584 -0.789 0.000 1.186 213 A CA 1.511 53.252 52.037 -0.493 0.000 0.616 213 A CB -1.238 17.477 19.000 -0.475 0.000 0.823 213 A HN 0.908 nan 8.150 nan 0.000 0.442 214 Q N -0.457 118.714 119.800 -1.048 0.000 2.173 214 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 214 Q C 2.222 178.005 176.000 -0.362 0.000 0.989 214 Q CA 1.908 57.211 55.803 -0.834 0.000 0.872 214 Q CB -0.273 28.251 28.738 -0.357 0.000 0.909 214 Q HN 0.445 nan 8.270 nan 0.000 0.420 215 R N -0.141 120.186 120.500 -0.288 0.000 2.057 215 R HA -0.032 4.309 4.340 0.000 0.000 0.229 215 R C 2.437 178.626 176.300 -0.186 0.000 1.136 215 R CA 1.088 57.077 56.100 -0.184 0.000 0.952 215 R CB -1.132 29.066 30.300 -0.170 0.000 0.848 215 R HN 0.202 nan 8.270 nan 0.000 0.430 216 V N 2.176 121.950 119.914 -0.234 0.000 2.252 216 V HA -0.302 3.818 4.120 0.000 0.000 0.249 216 V C 2.319 178.328 176.094 -0.142 0.000 1.056 216 V CA 2.370 64.553 62.300 -0.194 0.000 1.022 216 V CB -0.654 31.049 31.823 -0.200 0.000 0.641 216 V HN 0.461 nan 8.190 nan 0.000 0.445 217 D N 0.487 120.790 120.400 -0.161 0.000 2.149 217 D HA -0.217 4.423 4.640 0.000 0.000 0.194 217 D C 2.206 178.487 176.300 -0.032 0.000 1.001 217 D CA 2.184 56.140 54.000 -0.073 0.000 0.849 217 D CB 0.036 40.837 40.800 0.002 0.000 0.939 217 D HN 0.618 nan 8.370 nan 0.000 0.449 218 S N -0.700 114.975 115.700 -0.041 0.000 2.453 218 S HA -0.043 4.427 4.470 0.000 0.000 0.231 218 S C 2.207 176.806 174.600 -0.001 0.000 1.005 218 S CA 0.617 58.813 58.200 -0.005 0.000 0.949 218 S CB 0.047 63.245 63.200 -0.004 0.000 0.774 218 S HN 0.154 nan 8.310 nan 0.000 0.510 219 V N 1.885 121.786 119.914 -0.021 0.000 2.535 219 V HA 0.094 4.214 4.120 0.000 0.000 0.246 219 V C 3.056 179.152 176.094 0.003 0.000 1.045 219 V CA 1.203 63.502 62.300 -0.000 0.000 1.058 219 V CB -1.186 30.629 31.823 -0.014 0.000 0.689 219 V HN 0.611 nan 8.190 nan 0.000 0.461 220 A N 0.524 123.334 122.820 -0.017 0.000 1.865 220 A HA -0.256 4.064 4.320 0.000 0.000 0.217 220 A C 2.326 179.919 177.584 0.015 0.000 1.191 220 A CA 1.986 54.016 52.037 -0.012 0.000 0.623 220 A CB -0.557 18.425 19.000 -0.031 0.000 0.826 220 A HN 0.491 nan 8.150 nan 0.000 0.444 221 R N -0.804 119.710 120.500 0.023 0.000 2.159 221 R HA -0.085 4.255 4.340 0.000 0.000 0.237 221 R C 1.929 178.265 176.300 0.059 0.000 1.131 221 R CA 1.269 57.398 56.100 0.049 0.000 0.982 221 R CB -0.535 29.793 30.300 0.046 0.000 0.868 221 R HN 0.411 nan 8.270 nan 0.000 0.453 222 V N 1.319 121.262 119.914 0.047 0.000 2.358 222 V HA -0.184 3.936 4.120 0.000 0.000 0.246 222 V C 2.141 178.273 176.094 0.063 0.000 1.047 222 V CA 1.518 63.850 62.300 0.054 0.000 1.035 222 V CB -0.260 31.593 31.823 0.050 0.000 0.658 222 V HN 0.295 nan 8.190 nan 0.000 0.452 223 L N 0.349 121.603 121.223 0.051 0.000 2.275 223 L HA -0.008 4.332 4.340 0.000 0.000 0.215 223 L C 2.132 179.027 176.870 0.041 0.000 1.119 223 L CA 1.314 56.178 54.840 0.040 0.000 0.790 223 L CB -0.744 41.323 42.059 0.014 0.000 0.919 223 L HN 0.467 nan 8.230 nan 0.000 0.443 224 G N -1.547 107.301 108.800 0.080 0.000 3.284 224 G HA2 -0.072 3.888 3.960 0.000 0.000 0.236 224 G HA3 -0.072 3.888 3.960 0.000 0.000 0.236 224 G C -0.023 175.058 174.900 0.301 0.000 1.158 224 G CA -0.201 45.002 45.100 0.173 0.000 0.774 224 G HN 0.087 nan 8.290 nan 0.000 0.545 225 D N 1.145 121.658 120.400 0.188 0.000 2.428 225 D HA 0.451 5.091 4.640 0.000 0.000 0.221 225 D C 1.425 177.822 176.300 0.162 0.000 1.123 225 D CA -0.277 53.818 54.000 0.158 0.000 0.869 225 D CB 1.364 42.221 40.800 0.096 0.000 1.032 225 D HN 0.018 nan 8.370 nan 0.000 0.506 226 A N 3.036 125.970 122.820 0.191 0.000 2.067 226 A HA -0.114 4.206 4.320 0.000 0.000 0.219 226 A C 2.049 179.690 177.584 0.096 0.000 1.158 226 A CA 1.137 53.271 52.037 0.162 0.000 0.661 226 A CB -0.246 18.842 19.000 0.147 0.000 0.801 226 A HN 0.568 nan 8.150 nan 0.000 0.452 227 T N 0.397 114.996 114.554 0.074 0.000 2.849 227 T HA -0.081 4.269 4.350 0.000 0.000 0.270 227 T C 1.627 176.357 174.700 0.051 0.000 1.066 227 T CA 1.471 63.601 62.100 0.051 0.000 1.130 227 T CB -0.347 68.543 68.868 0.037 0.000 0.864 227 T HN 0.463 nan 8.240 nan 0.000 0.481 228 L N -0.877 120.383 121.223 0.062 0.000 2.084 228 L HA 0.349 4.689 4.340 0.000 0.000 0.202 228 L C 1.676 178.585 176.870 0.065 0.000 1.074 228 L CA 0.735 55.612 54.840 0.061 0.000 0.757 228 L CB -0.385 41.713 42.059 0.066 0.000 0.918 228 L HN 0.391 nan 8.230 nan 0.000 0.444 229 G N -1.399 107.445 108.800 0.072 0.000 2.562 229 G HA2 0.144 4.105 3.960 0.000 0.000 0.190 229 G HA3 0.144 4.105 3.960 0.000 0.000 0.190 229 G C -1.139 173.806 174.900 0.075 0.000 1.196 229 G CA -0.389 44.752 45.100 0.067 0.000 0.986 229 G HN -0.180 nan 8.290 nan 0.000 0.512 230 T N 3.887 118.480 114.554 0.065 0.000 2.743 230 T HA 0.469 4.819 4.350 0.000 0.000 0.290 230 T C -1.752 172.981 174.700 0.055 0.000 0.908 230 T CA -0.392 61.746 62.100 0.063 0.000 1.092 230 T CB 1.127 70.021 68.868 0.044 0.000 0.882 230 T HN 0.418 nan 8.240 nan 0.000 0.531 231 P HA 0.205 nan 4.420 nan 0.000 0.274 231 P C -0.543 176.718 177.300 -0.064 0.000 1.260 231 P CA -0.272 62.843 63.100 0.025 0.000 0.793 231 P CB 0.818 32.572 31.700 0.090 0.000 1.048 232 D N -0.356 119.978 120.400 -0.110 0.000 2.513 232 D HA 0.090 4.731 4.640 0.000 0.000 0.295 232 D C 0.577 176.754 176.300 -0.205 0.000 1.202 232 D CA -0.176 53.747 54.000 -0.128 0.000 0.849 232 D CB 0.234 40.999 40.800 -0.059 0.000 1.116 232 D HN 0.110 nan 8.370 nan 0.000 0.502 233 E N 0.788 120.743 120.200 -0.408 0.000 2.085 233 E HA -0.200 4.150 4.350 0.000 0.000 0.194 233 E C 1.670 178.140 176.600 -0.216 0.000 0.994 233 E CA 1.325 57.428 56.400 -0.496 0.000 0.801 233 E CB 0.189 29.334 29.700 -0.925 0.000 0.743 233 E HN 0.364 nan 8.360 nan 0.000 0.453 234 K N 0.170 120.474 120.400 -0.160 0.000 2.002 234 K HA -0.097 4.223 4.320 0.000 0.000 0.209 234 K C 2.366 178.934 176.600 -0.053 0.000 1.048 234 K CA 1.786 58.029 56.287 -0.074 0.000 0.930 234 K CB -0.426 32.042 32.500 -0.053 0.000 0.714 234 K HN 0.094 nan 8.250 nan 0.000 0.438 235 T N 1.218 115.737 114.554 -0.059 0.000 2.746 235 T HA -0.159 4.191 4.350 0.000 0.000 0.267 235 T C 2.034 176.709 174.700 -0.041 0.000 1.039 235 T CA 1.386 63.461 62.100 -0.041 0.000 1.142 235 T CB -0.344 68.503 68.868 -0.034 0.000 0.866 235 T HN 0.350 nan 8.240 nan 0.000 0.444 236 A N 1.256 124.044 122.820 -0.054 0.000 1.917 236 A HA -0.238 4.082 4.320 0.000 0.000 0.219 236 A C 2.275 179.837 177.584 -0.036 0.000 1.182 236 A CA 2.092 54.104 52.037 -0.042 0.000 0.633 236 A CB -0.786 18.189 19.000 -0.042 0.000 0.819 236 A HN 0.590 nan 8.150 nan 0.000 0.448 237 Q N -0.789 118.994 119.800 -0.028 0.000 2.079 237 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 237 Q C 2.192 178.188 176.000 -0.007 0.000 0.974 237 Q CA 1.365 57.166 55.803 -0.003 0.000 0.840 237 Q CB -0.324 28.439 28.738 0.042 0.000 0.898 237 Q HN 0.608 nan 8.270 nan 0.000 0.430 238 A N 0.766 123.582 122.820 -0.008 0.000 1.933 238 A HA -0.149 4.171 4.320 0.000 0.000 0.218 238 A C 2.026 179.591 177.584 -0.032 0.000 1.175 238 A CA 1.074 53.107 52.037 -0.008 0.000 0.628 238 A CB -0.621 18.373 19.000 -0.009 0.000 0.814 238 A HN 0.434 nan 8.150 nan 0.000 0.444 239 L N -0.716 120.480 121.223 -0.045 0.000 1.994 239 L HA -0.175 4.165 4.340 0.000 0.000 0.208 239 L C 2.563 179.380 176.870 -0.089 0.000 1.071 239 L CA 1.268 56.069 54.840 -0.065 0.000 0.745 239 L CB -0.600 41.420 42.059 -0.065 0.000 0.892 239 L HN 0.365 nan 8.230 nan 0.000 0.431 240 L N -0.575 120.590 121.223 -0.097 0.000 2.127 240 L HA -0.229 4.111 4.340 0.000 0.000 0.211 240 L C 2.522 179.269 176.870 -0.206 0.000 1.089 240 L CA 1.289 56.039 54.840 -0.149 0.000 0.757 240 L CB -0.566 41.403 42.059 -0.150 0.000 0.899 240 L HN 0.328 nan 8.230 nan 0.000 0.434 241 E N 0.227 120.352 120.200 -0.126 0.000 2.072 241 E HA -0.186 4.164 4.350 0.000 0.000 0.190 241 E C 2.172 178.707 176.600 -0.108 0.000 0.982 241 E CA 0.888 57.231 56.400 -0.095 0.000 0.803 241 E CB 0.035 29.764 29.700 0.049 0.000 0.755 241 E HN 0.485 nan 8.360 nan 0.000 0.453 242 K N 0.855 121.207 120.400 -0.080 0.000 2.057 242 K HA -0.131 4.189 4.320 0.000 0.000 0.207 242 K C 2.314 178.850 176.600 -0.106 0.000 1.049 242 K CA 1.506 57.753 56.287 -0.067 0.000 0.931 242 K CB -0.277 32.190 32.500 -0.055 0.000 0.714 242 K HN 0.300 nan 8.250 nan 0.000 0.440 243 I N -2.928 117.553 120.570 -0.149 0.000 3.603 243 I HA 0.162 4.332 4.170 0.000 0.000 0.297 243 I C 2.065 178.045 176.117 -0.229 0.000 1.269 243 I CA 0.386 61.594 61.300 -0.152 0.000 1.361 243 I CB -0.036 37.883 38.000 -0.135 0.000 1.063 243 I HN -0.117 nan 8.210 nan 0.000 0.448 244 A N 2.283 124.816 122.820 -0.478 0.000 2.019 244 A HA 0.037 4.358 4.320 0.000 0.000 0.219 244 A C 0.094 177.219 177.584 -0.765 0.000 1.164 244 A CA 1.228 52.684 52.037 -0.968 0.000 0.644 244 A CB -1.683 16.089 19.000 -2.047 0.000 0.805 244 A HN 0.387 nan 8.150 nan 0.000 0.449 245 P HA -0.054 nan 4.420 nan 0.000 0.218 245 P C 1.262 178.587 177.300 0.042 0.000 1.149 245 P CA 1.786 64.914 63.100 0.046 0.000 0.817 245 P CB -0.088 31.668 31.700 0.093 0.000 0.785 246 G N -3.764 105.029 108.800 -0.012 0.000 3.192 246 G HA2 0.018 3.979 3.960 0.000 0.000 0.239 246 G HA3 0.018 3.979 3.960 0.000 0.000 0.239 246 G C -0.576 174.372 174.900 0.078 0.000 1.084 246 G CA 0.242 45.363 45.100 0.034 0.000 0.784 246 G HN 0.174 nan 8.290 nan 0.000 0.540 247 Y N 1.016 121.231 120.300 -0.141 0.000 2.563 247 Y HA 0.382 4.932 4.550 0.000 0.000 0.351 247 Y C -2.191 173.582 175.900 -0.212 0.000 1.087 247 Y CA -2.431 55.584 58.100 -0.142 0.000 1.272 247 Y CB 1.955 40.323 38.460 -0.153 0.000 1.095 247 Y HN -0.017 nan 8.280 nan 0.000 0.620 248 P HA -0.274 nan 4.420 nan 0.000 0.216 248 P C 1.547 178.707 177.300 -0.232 0.000 1.157 248 P CA 2.804 65.799 63.100 -0.175 0.000 0.880 248 P CB 0.255 31.949 31.700 -0.009 0.000 0.791 249 A N -0.892 121.655 122.820 -0.456 0.000 2.093 249 A HA -0.227 4.093 4.320 0.000 0.000 0.222 249 A C 2.321 179.784 177.584 -0.202 0.000 1.162 249 A CA 2.076 53.919 52.037 -0.322 0.000 0.655 249 A CB -1.636 17.095 19.000 -0.450 0.000 0.805 249 A HN 0.166 nan 8.150 nan 0.000 0.461 250 S N -2.074 113.463 115.700 -0.272 0.000 2.515 250 S HA -0.086 4.384 4.470 0.000 0.000 0.231 250 S C 1.264 175.711 174.600 -0.256 0.000 0.987 250 S CA 0.495 58.581 58.200 -0.189 0.000 0.936 250 S CB -0.418 62.694 63.200 -0.147 0.000 0.766 250 S HN 0.812 nan 8.310 nan 0.000 0.528 251 W N 0.474 121.700 121.300 -0.124 0.000 2.476 251 W HA -0.016 4.644 4.660 0.000 0.000 0.281 251 W C 2.010 178.430 176.519 -0.166 0.000 1.230 251 W CA 0.078 57.328 57.345 -0.159 0.000 1.287 251 W CB -0.274 29.146 29.460 -0.068 0.000 1.108 251 W HN 0.043 nan 8.180 nan 0.000 0.567 252 V N -0.430 119.544 119.914 0.100 0.000 2.453 252 V HA -0.260 3.860 4.120 0.000 0.000 0.247 252 V C 2.037 178.123 176.094 -0.012 0.000 1.048 252 V CA 2.049 64.368 62.300 0.032 0.000 1.049 252 V CB -0.983 30.849 31.823 0.015 0.000 0.672 252 V HN 0.055 nan 8.190 nan 0.000 0.457 253 S N 0.012 115.694 115.700 -0.031 0.000 2.399 253 S HA -0.067 4.403 4.470 0.000 0.000 0.231 253 S C 1.887 176.449 174.600 -0.063 0.000 1.022 253 S CA 1.250 59.432 58.200 -0.029 0.000 0.983 253 S CB -0.273 62.913 63.200 -0.024 0.000 0.803 253 S HN 0.447 nan 8.310 nan 0.000 0.480 254 L N 0.898 122.020 121.223 -0.169 0.000 2.044 254 L HA -0.085 4.255 4.340 0.000 0.000 0.205 254 L C 2.791 179.567 176.870 -0.157 0.000 1.075 254 L CA 1.153 55.782 54.840 -0.351 0.000 0.747 254 L CB -0.650 40.836 42.059 -0.956 0.000 0.903 254 L HN 0.328 nan 8.230 nan 0.000 0.435 255 A N -0.481 122.310 122.820 -0.050 0.000 1.877 255 A HA -0.302 4.018 4.320 0.000 0.000 0.216 255 A C 2.174 179.769 177.584 0.018 0.000 1.186 255 A CA 1.960 54.039 52.037 0.070 0.000 0.620 255 A CB -0.615 18.396 19.000 0.020 0.000 0.822 255 A HN 0.397 nan 8.150 nan 0.000 0.443 256 Q N -0.728 119.076 119.800 0.008 0.000 2.170 256 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 256 Q C 1.797 177.881 176.000 0.140 0.000 0.976 256 Q CA 1.686 57.515 55.803 0.043 0.000 0.858 256 Q CB -0.491 28.257 28.738 0.015 0.000 0.907 256 Q HN 0.537 nan 8.270 nan 0.000 0.433 257 L N -0.532 120.777 121.223 0.144 0.000 2.093 257 L HA -0.058 4.282 4.340 0.000 0.000 0.208 257 L C 1.949 179.020 176.870 0.336 0.000 1.085 257 L CA 1.353 56.354 54.840 0.269 0.000 0.755 257 L CB -0.696 41.489 42.059 0.210 0.000 0.904 257 L HN 0.415 nan 8.230 nan 0.000 0.435 258 L N -1.502 119.867 121.223 0.243 0.000 2.093 258 L HA -0.218 4.122 4.340 0.000 0.000 0.208 258 L C 2.334 179.329 176.870 0.208 0.000 1.085 258 L CA 1.810 56.794 54.840 0.240 0.000 0.755 258 L CB -1.031 41.115 42.059 0.145 0.000 0.904 258 L HN 0.447 nan 8.230 nan 0.000 0.435 259 Y N 0.319 120.589 120.300 -0.051 0.000 2.181 259 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 259 Y C 2.154 178.103 175.900 0.081 0.000 1.146 259 Y CA 2.141 60.225 58.100 -0.026 0.000 1.164 259 Y CB -0.155 38.230 38.460 -0.124 0.000 0.982 259 Y HN 0.316 nan 8.280 nan 0.000 0.515 260 D N -0.807 119.636 120.400 0.071 0.000 2.234 260 D HA -0.059 4.582 4.640 0.000 0.000 0.205 260 D C -0.407 175.500 176.300 -0.655 0.000 0.962 260 D CA 1.079 54.898 54.000 -0.302 0.000 0.855 260 D CB -0.029 40.542 40.800 -0.382 0.000 0.951 260 D HN 0.235 nan 8.370 nan 0.000 0.500 261 F N -0.412 119.613 119.950 0.125 0.000 2.686 261 F HA 0.289 4.816 4.527 0.000 0.000 0.365 261 F C -1.871 174.033 175.800 0.172 0.000 1.196 261 F CA -2.051 56.018 58.000 0.114 0.000 1.198 261 F CB 1.983 41.043 39.000 0.099 0.000 1.454 261 F HN -0.241 nan 8.300 nan 0.000 0.539 262 P HA -0.182 nan 4.420 nan 0.000 0.216 262 P C 1.128 178.561 177.300 0.222 0.000 1.150 262 P CA 1.470 64.756 63.100 0.310 0.000 0.837 262 P CB 0.253 31.987 31.700 0.057 0.000 0.786 263 E N -1.104 119.197 120.200 0.168 0.000 2.455 263 E HA -0.137 4.213 4.350 0.000 0.000 0.202 263 E C 1.292 177.978 176.600 0.142 0.000 1.045 263 E CA 0.307 56.779 56.400 0.120 0.000 0.872 263 E CB -0.498 29.263 29.700 0.102 0.000 0.792 263 E HN 0.171 nan 8.360 nan 0.000 0.542 264 L N -0.649 120.700 121.223 0.209 0.000 2.492 264 L HA 0.132 4.472 4.340 0.000 0.000 0.223 264 L C 0.845 177.825 176.870 0.184 0.000 1.132 264 L CA 0.841 55.793 54.840 0.186 0.000 0.850 264 L CB 0.345 42.539 42.059 0.225 0.000 0.966 264 L HN 0.083 nan 8.230 nan 0.000 0.454 265 G N -1.820 107.108 108.800 0.213 0.000 2.320 265 G HA2 0.353 4.313 3.960 0.000 0.000 0.296 265 G HA3 0.353 4.313 3.960 0.000 0.000 0.296 265 G C -1.985 173.069 174.900 0.258 0.000 1.306 265 G CA -0.206 45.007 45.100 0.187 0.000 0.836 265 G HN 0.111 nan 8.290 nan 0.000 0.517 266 D N -1.429 119.095 120.400 0.207 0.000 2.392 266 D HA 0.525 5.165 4.640 0.000 0.000 0.246 266 D C 1.391 177.915 176.300 0.373 0.000 1.013 266 D CA -0.179 53.968 54.000 0.246 0.000 0.993 266 D CB 1.716 42.569 40.800 0.088 0.000 1.219 266 D HN 0.796 nan 8.370 nan 0.000 0.538 267 V N -0.154 120.005 119.914 0.408 0.000 2.439 267 V HA -0.294 3.826 4.120 0.000 0.000 0.253 267 V C 1.872 178.030 176.094 0.107 0.000 1.074 267 V CA 2.609 65.138 62.300 0.382 0.000 1.076 267 V CB -0.532 31.450 31.823 0.264 0.000 0.664 267 V HN 0.713 nan 8.190 nan 0.000 0.461 268 E N -0.740 119.490 120.200 0.050 0.000 2.047 268 E HA -0.307 4.044 4.350 0.000 0.000 0.191 268 E C 2.231 178.760 176.600 -0.118 0.000 0.987 268 E CA 1.557 57.939 56.400 -0.030 0.000 0.799 268 E CB -0.178 29.507 29.700 -0.025 0.000 0.752 268 E HN 0.741 nan 8.360 nan 0.000 0.449 269 Q N 0.464 120.177 119.800 -0.145 0.000 2.135 269 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 269 Q C 2.047 177.716 176.000 -0.553 0.000 0.981 269 Q CA 2.003 57.588 55.803 -0.363 0.000 0.856 269 Q CB -0.291 28.270 28.738 -0.295 0.000 0.902 269 Q HN 0.288 nan 8.270 nan 0.000 0.425 270 M N -0.816 118.608 119.600 -0.293 0.000 2.080 270 M HA -0.139 4.341 4.480 0.000 0.000 0.260 270 M C 1.492 177.674 176.300 -0.197 0.000 1.068 270 M CA 1.654 56.798 55.300 -0.259 0.000 1.109 270 M CB -0.193 32.198 32.600 -0.348 0.000 1.342 270 M HN 0.273 nan 8.290 nan 0.000 0.405 271 M N -0.685 118.815 119.600 -0.166 0.000 2.296 271 M HA -0.121 4.359 4.480 0.000 0.000 0.265 271 M C 2.258 178.471 176.300 -0.146 0.000 1.064 271 M CA 1.280 56.500 55.300 -0.134 0.000 1.109 271 M CB -1.399 31.147 32.600 -0.091 0.000 1.396 271 M HN 0.375 nan 8.290 nan 0.000 0.430 272 K N -0.504 119.773 120.400 -0.206 0.000 2.062 272 K HA -0.104 4.216 4.320 0.000 0.000 0.205 272 K C 1.976 178.448 176.600 -0.212 0.000 1.051 272 K CA 0.950 57.101 56.287 -0.227 0.000 0.941 272 K CB -0.502 31.840 32.500 -0.263 0.000 0.719 272 K HN 0.342 nan 8.250 nan 0.000 0.440 273 Y N 1.047 121.235 120.300 -0.185 0.000 2.114 273 Y HA 0.030 4.581 4.550 0.000 0.000 0.284 273 Y C 2.200 177.999 175.900 -0.168 0.000 1.143 273 Y CA 1.209 59.224 58.100 -0.142 0.000 1.135 273 Y CB -0.896 37.587 38.460 0.037 0.000 0.980 273 Y HN 0.038 nan 8.280 nan 0.000 0.499 274 L N -0.424 120.824 121.223 0.042 0.000 2.201 274 L HA -0.197 4.143 4.340 0.000 0.000 0.212 274 L C 1.798 178.619 176.870 -0.082 0.000 1.105 274 L CA 1.163 55.983 54.840 -0.035 0.000 0.775 274 L CB -0.432 41.573 42.059 -0.090 0.000 0.913 274 L HN 0.133 nan 8.230 nan 0.000 0.440 275 D N -0.335 119.991 120.400 -0.123 0.000 2.123 275 D HA -0.127 4.513 4.640 0.000 0.000 0.200 275 D C 1.965 178.149 176.300 -0.194 0.000 0.976 275 D CA 0.830 54.755 54.000 -0.125 0.000 0.831 275 D CB -0.255 40.471 40.800 -0.123 0.000 0.974 275 D HN 0.175 nan 8.370 nan 0.000 0.469 276 N N 0.486 118.963 118.700 -0.372 0.000 2.149 276 N HA -0.103 4.637 4.740 0.000 0.000 0.188 276 N C 1.872 177.167 175.510 -0.360 0.000 1.019 276 N CA 1.351 54.023 53.050 -0.630 0.000 0.857 276 N CB -0.615 36.886 38.487 -1.643 0.000 0.997 276 N HN 0.260 nan 8.380 nan 0.000 0.426 277 G N 0.948 109.648 108.800 -0.167 0.000 2.408 277 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 277 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 277 G C 1.683 176.594 174.900 0.018 0.000 1.150 277 G CA 0.260 45.391 45.100 0.051 0.000 0.776 277 G HN 0.286 nan 8.290 nan 0.000 0.542 278 R N 0.543 121.033 120.500 -0.017 0.000 2.075 278 R HA 0.087 4.427 4.340 0.000 0.000 0.232 278 R C 3.017 179.317 176.300 -0.001 0.000 1.126 278 R CA 1.025 57.127 56.100 0.003 0.000 0.963 278 R CB -0.457 29.851 30.300 0.014 0.000 0.858 278 R HN 0.319 nan 8.270 nan 0.000 0.435 279 A N 1.670 124.474 122.820 -0.025 0.000 1.940 279 A HA -0.096 4.224 4.320 0.000 0.000 0.219 279 A C 2.092 179.680 177.584 0.005 0.000 1.176 279 A CA 1.736 53.761 52.037 -0.019 0.000 0.631 279 A CB -0.426 18.547 19.000 -0.045 0.000 0.814 279 A HN 0.377 nan 8.150 nan 0.000 0.446 280 A N -0.936 121.897 122.820 0.022 0.000 2.359 280 A HA 0.359 4.679 4.320 0.000 0.000 0.240 280 A C 0.595 178.197 177.584 0.030 0.000 1.306 280 A CA 0.812 52.877 52.037 0.046 0.000 0.898 280 A CB -0.817 18.247 19.000 0.107 0.000 0.956 280 A HN 0.619 nan 8.150 nan 0.000 0.497 281 D N -0.332 120.081 120.400 0.021 0.000 2.686 281 D HA -0.137 4.503 4.640 0.000 0.000 0.235 281 D C -0.354 175.955 176.300 0.016 0.000 1.160 281 D CA 0.828 54.839 54.000 0.017 0.000 0.645 281 D CB -0.746 40.062 40.800 0.013 0.000 1.039 281 D HN 0.473 nan 8.370 nan 0.000 0.423 282 Q N -0.453 119.360 119.800 0.021 0.000 2.322 282 Q HA 0.276 4.616 4.340 0.000 0.000 0.256 282 Q C -1.612 174.403 176.000 0.024 0.000 0.960 282 Q CA -1.709 54.103 55.803 0.015 0.000 0.934 282 Q CB 1.346 30.096 28.738 0.021 0.000 1.200 282 Q HN 0.213 nan 8.270 nan 0.000 0.435 283 P HA -0.066 nan 4.420 nan 0.000 0.218 283 P C 0.896 178.222 177.300 0.044 0.000 1.149 283 P CA 1.046 64.171 63.100 0.040 0.000 0.817 283 P CB 0.351 32.076 31.700 0.041 0.000 0.785 284 R N -0.485 120.034 120.500 0.030 0.000 2.189 284 R HA 0.020 4.360 4.340 0.000 0.000 0.223 284 R C 2.119 178.423 176.300 0.007 0.000 1.092 284 R CA 1.175 57.289 56.100 0.024 0.000 0.989 284 R CB -0.746 29.561 30.300 0.013 0.000 0.876 284 R HN 0.171 nan 8.270 nan 0.000 0.457 285 A N 1.214 124.039 122.820 0.009 0.000 1.929 285 A HA -0.127 4.193 4.320 0.000 0.000 0.216 285 A C 1.837 179.404 177.584 -0.027 0.000 1.176 285 A CA 1.038 53.069 52.037 -0.011 0.000 0.628 285 A CB -0.066 18.938 19.000 0.007 0.000 0.816 285 A HN 0.107 nan 8.150 nan 0.000 0.444 286 E N -0.374 119.838 120.200 0.019 0.000 2.072 286 E HA -0.147 4.203 4.350 0.000 0.000 0.191 286 E C 1.983 178.588 176.600 0.008 0.000 0.985 286 E CA 1.032 57.463 56.400 0.051 0.000 0.801 286 E CB -0.546 29.216 29.700 0.103 0.000 0.750 286 E HN 0.514 nan 8.360 nan 0.000 0.452 287 L N 1.054 122.312 121.223 0.057 0.000 1.970 287 L HA -0.143 4.197 4.340 0.000 0.000 0.212 287 L C 2.372 179.238 176.870 -0.008 0.000 1.071 287 L CA 1.529 56.448 54.840 0.131 0.000 0.751 287 L CB -0.774 41.370 42.059 0.140 0.000 0.889 287 L HN 0.112 nan 8.230 nan 0.000 0.432 288 L N -1.249 119.923 121.223 -0.084 0.000 2.042 288 L HA -0.252 4.088 4.340 0.000 0.000 0.210 288 L C 2.535 179.249 176.870 -0.259 0.000 1.076 288 L CA 1.458 56.183 54.840 -0.192 0.000 0.749 288 L CB -0.392 41.549 42.059 -0.196 0.000 0.893 288 L HN 0.409 nan 8.230 nan 0.000 0.432 289 L N 0.053 121.117 121.223 -0.266 0.000 2.042 289 L HA -0.132 4.208 4.340 0.000 0.000 0.210 289 L C 2.348 178.992 176.870 -0.378 0.000 1.076 289 L CA 2.183 56.802 54.840 -0.369 0.000 0.749 289 L CB -1.238 40.532 42.059 -0.482 0.000 0.893 289 L HN 0.212 nan 8.230 nan 0.000 0.432 290 G N -1.283 107.216 108.800 -0.502 0.000 2.402 290 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 290 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 290 G C 1.765 176.264 174.900 -0.669 0.000 1.162 290 G CA 0.691 45.167 45.100 -1.038 0.000 0.777 290 G HN 0.359 nan 8.290 nan 0.000 0.539 291 K N -0.138 120.061 120.400 -0.335 0.000 2.057 291 K HA 0.027 4.347 4.320 0.000 0.000 0.207 291 K C 2.572 179.162 176.600 -0.016 0.000 1.049 291 K CA 0.777 56.969 56.287 -0.159 0.000 0.931 291 K CB -0.267 32.069 32.500 -0.273 0.000 0.714 291 K HN 0.313 nan 8.250 nan 0.000 0.440 292 L N -0.308 120.835 121.223 -0.133 0.000 1.970 292 L HA -0.251 4.090 4.340 0.000 0.000 0.212 292 L C 2.435 179.269 176.870 -0.059 0.000 1.071 292 L CA 1.630 56.410 54.840 -0.100 0.000 0.751 292 L CB -0.896 40.977 42.059 -0.311 0.000 0.889 292 L HN 0.195 nan 8.230 nan 0.000 0.432 293 Y N -1.191 119.095 120.300 -0.023 0.000 2.207 293 Y HA -0.314 4.236 4.550 0.000 0.000 0.287 293 Y C 2.574 178.540 175.900 0.111 0.000 1.156 293 Y CA 1.733 59.841 58.100 0.014 0.000 1.182 293 Y CB -0.867 37.564 38.460 -0.047 0.000 0.979 293 Y HN 0.131 nan 8.280 nan 0.000 0.521 294 Y N 0.845 121.251 120.300 0.176 0.000 2.242 294 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 294 Y C 1.924 177.977 175.900 0.255 0.000 1.137 294 Y CA 1.742 59.997 58.100 0.258 0.000 1.181 294 Y CB -0.198 38.440 38.460 0.297 0.000 0.989 294 Y HN 0.173 nan 8.280 nan 0.000 0.527 295 E N -0.740 119.598 120.200 0.230 0.000 2.230 295 E HA 0.093 4.443 4.350 0.000 0.000 0.192 295 E C 1.365 178.017 176.600 0.085 0.000 0.987 295 E CA 0.510 56.998 56.400 0.147 0.000 0.841 295 E CB -0.116 29.748 29.700 0.273 0.000 0.783 295 E HN 0.557 nan 8.360 nan 0.000 0.481 296 G N 1.980 110.836 108.800 0.093 0.000 2.273 296 G HA2 -0.342 3.618 3.960 0.000 0.000 0.280 296 G HA3 -0.342 3.618 3.960 0.000 0.000 0.280 296 G C 0.604 175.528 174.900 0.040 0.000 1.047 296 G CA 1.151 46.285 45.100 0.057 0.000 0.869 296 G HN 0.262 nan 8.290 nan 0.000 0.502 297 K N -2.224 118.221 120.400 0.075 0.000 2.344 297 K HA 0.198 4.518 4.320 0.000 0.000 0.200 297 K C 1.898 178.446 176.600 -0.087 0.000 1.132 297 K CA 0.369 56.650 56.287 -0.010 0.000 0.935 297 K CB 0.151 32.645 32.500 -0.011 0.000 1.089 297 K HN 0.358 nan 8.250 nan 0.000 0.496 298 W N 1.251 122.528 121.300 -0.038 0.000 2.576 298 W HA 0.136 4.796 4.660 0.000 0.000 0.270 298 W C 0.659 177.127 176.519 -0.084 0.000 1.255 298 W CA 0.267 57.579 57.345 -0.056 0.000 1.314 298 W CB 0.509 29.938 29.460 -0.051 0.000 1.101 298 W HN -0.217 nan 8.180 nan 0.000 0.595 299 V N 0.047 120.022 119.914 0.102 0.000 3.007 299 V HA 0.424 4.544 4.120 0.000 0.000 0.311 299 V C -2.326 173.790 176.094 0.036 0.000 1.120 299 V CA -2.859 59.449 62.300 0.013 0.000 0.980 299 V CB 2.181 33.897 31.823 -0.178 0.000 1.033 299 V HN -0.432 nan 8.190 nan 0.000 0.429 300 P HA 0.224 nan 4.420 nan 0.000 0.267 300 P C -0.594 176.771 177.300 0.109 0.000 1.209 300 P CA 0.225 63.363 63.100 0.064 0.000 0.763 300 P CB 0.486 32.223 31.700 0.062 0.000 0.816 301 A N 3.393 126.252 122.820 0.065 0.000 2.584 301 A HA 0.146 4.466 4.320 0.000 0.000 0.239 301 A C 0.402 178.042 177.584 0.094 0.000 1.043 301 A CA 0.860 52.940 52.037 0.071 0.000 0.756 301 A CB -0.410 18.576 19.000 -0.023 0.000 0.963 301 A HN 0.542 nan 8.150 nan 0.000 0.511 302 D N 1.534 122.024 120.400 0.151 0.000 2.354 302 D HA 0.419 5.059 4.640 0.000 0.000 0.230 302 D C 0.476 176.837 176.300 0.101 0.000 1.361 302 D CA 0.233 54.287 54.000 0.090 0.000 0.992 302 D CB 0.919 41.752 40.800 0.055 0.000 1.409 302 D HN 0.442 nan 8.370 nan 0.000 0.573 303 A N 3.969 126.862 122.820 0.121 0.000 2.066 303 A HA -0.084 4.236 4.320 0.000 0.000 0.218 303 A C 1.944 179.591 177.584 0.107 0.000 1.157 303 A CA 1.114 53.269 52.037 0.197 0.000 0.670 303 A CB -0.053 19.109 19.000 0.271 0.000 0.804 303 A HN 0.493 nan 8.150 nan 0.000 0.453 304 K N -0.235 120.189 120.400 0.040 0.000 2.007 304 K HA -0.003 4.318 4.320 0.000 0.000 0.206 304 K C 2.203 178.753 176.600 -0.083 0.000 1.047 304 K CA 1.057 57.343 56.287 -0.002 0.000 0.937 304 K CB -0.297 32.195 32.500 -0.012 0.000 0.718 304 K HN 0.348 nan 8.250 nan 0.000 0.438 305 A N 0.965 123.671 122.820 -0.189 0.000 1.940 305 A HA -0.138 4.182 4.320 0.000 0.000 0.219 305 A C 2.251 179.701 177.584 -0.223 0.000 1.176 305 A CA 1.934 53.755 52.037 -0.360 0.000 0.631 305 A CB -0.740 17.720 19.000 -0.900 0.000 0.814 305 A HN 0.469 nan 8.150 nan 0.000 0.446 306 A N -0.366 122.378 122.820 -0.126 0.000 1.855 306 A HA -0.179 4.141 4.320 0.000 0.000 0.215 306 A C 2.071 179.575 177.584 -0.132 0.000 1.191 306 A CA 1.738 53.706 52.037 -0.115 0.000 0.613 306 A CB -0.602 18.482 19.000 0.140 0.000 0.829 306 A HN 0.650 nan 8.150 nan 0.000 0.442 307 E N -0.022 120.198 120.200 0.034 0.000 2.038 307 E HA -0.188 4.162 4.350 0.000 0.000 0.195 307 E C 2.186 178.791 176.600 0.008 0.000 1.000 307 E CA 1.246 57.688 56.400 0.070 0.000 0.803 307 E CB -0.294 29.432 29.700 0.043 0.000 0.750 307 E HN 0.499 nan 8.360 nan 0.000 0.448 308 A N 0.356 123.131 122.820 -0.075 0.000 1.908 308 A HA -0.234 4.086 4.320 0.000 0.000 0.218 308 A C 1.803 179.264 177.584 -0.206 0.000 1.181 308 A CA 2.052 53.998 52.037 -0.151 0.000 0.627 308 A CB -0.945 17.910 19.000 -0.243 0.000 0.818 308 A HN 0.420 nan 8.150 nan 0.000 0.445 309 H N -2.322 116.649 119.070 -0.165 0.000 2.395 309 H HA 0.033 4.590 4.556 0.000 0.000 0.299 309 H C 1.649 176.908 175.328 -0.114 0.000 1.070 309 H CA 1.726 57.669 56.048 -0.175 0.000 1.356 309 H CB -0.166 29.446 29.762 -0.250 0.000 1.401 309 H HN 0.526 nan 8.280 nan 0.000 0.524 310 F N 1.103 121.095 119.950 0.071 0.000 2.186 310 F HA -0.096 4.431 4.527 0.000 0.000 0.299 310 F C 2.147 177.956 175.800 0.015 0.000 1.090 310 F CA 0.974 58.989 58.000 0.024 0.000 1.307 310 F CB -0.466 38.520 39.000 -0.024 0.000 1.019 310 F HN 0.214 nan 8.300 nan 0.000 0.489 311 E N 0.505 120.808 120.200 0.172 0.000 2.070 311 E HA -0.254 4.096 4.350 0.000 0.000 0.197 311 E C 1.922 178.575 176.600 0.088 0.000 1.004 311 E CA 1.544 58.007 56.400 0.105 0.000 0.805 311 E CB -0.330 29.402 29.700 0.054 0.000 0.744 311 E HN 0.401 nan 8.360 nan 0.000 0.451 312 K N -0.075 120.361 120.400 0.060 0.000 2.442 312 K HA -0.078 4.242 4.320 0.000 0.000 0.199 312 K C 1.523 178.168 176.600 0.076 0.000 1.044 312 K CA 0.831 57.147 56.287 0.049 0.000 0.941 312 K CB 0.112 32.626 32.500 0.022 0.000 0.759 312 K HN 0.072 nan 8.250 nan 0.000 0.472 313 A N 0.996 123.885 122.820 0.115 0.000 2.390 313 A HA 0.087 4.407 4.320 0.000 0.000 0.232 313 A C 0.663 178.312 177.584 0.108 0.000 1.233 313 A CA -0.391 51.715 52.037 0.115 0.000 0.907 313 A CB 0.246 19.338 19.000 0.154 0.000 0.967 313 A HN 0.098 nan 8.150 nan 0.000 0.512 314 V N -1.829 118.152 119.914 0.112 0.000 2.521 314 V HA 0.590 4.710 4.120 0.000 0.000 0.286 314 V C 1.022 177.164 176.094 0.080 0.000 1.034 314 V CA 0.501 62.865 62.300 0.107 0.000 1.045 314 V CB 0.035 31.939 31.823 0.134 0.000 0.974 314 V HN 1.395 nan 8.190 nan 0.000 0.480 315 G N 4.446 113.287 108.800 0.069 0.000 2.238 315 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 315 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 315 G C 0.883 175.809 174.900 0.045 0.000 0.996 315 G CA 0.372 45.502 45.100 0.051 0.000 0.632 315 G HN 0.726 nan 8.290 nan 0.000 0.503 316 R N -0.378 120.153 120.500 0.051 0.000 2.310 316 R HA 0.298 4.638 4.340 0.000 0.000 0.199 316 R C -0.146 176.182 176.300 0.047 0.000 0.891 316 R CA 0.223 56.349 56.100 0.044 0.000 1.060 316 R CB 0.525 30.851 30.300 0.043 0.000 1.188 316 R HN 0.278 nan 8.270 nan 0.000 0.607 317 E N 0.818 121.054 120.200 0.059 0.000 2.248 317 E HA 0.159 4.509 4.350 0.000 0.000 0.267 317 E C 0.578 177.213 176.600 0.059 0.000 0.877 317 E CA -0.332 56.104 56.400 0.060 0.000 0.759 317 E CB 2.829 32.576 29.700 0.078 0.000 1.182 317 E HN -0.218 nan 8.360 nan 0.000 0.418 318 V N 1.718 121.656 119.914 0.041 0.000 2.453 318 V HA -0.191 3.929 4.120 0.000 0.000 0.247 318 V C 2.097 178.205 176.094 0.024 0.000 1.048 318 V CA 2.165 64.482 62.300 0.029 0.000 1.049 318 V CB -0.558 31.270 31.823 0.009 0.000 0.672 318 V HN 0.782 nan 8.190 nan 0.000 0.457 319 A N 0.281 123.115 122.820 0.023 0.000 2.076 319 A HA -0.120 4.200 4.320 0.000 0.000 0.220 319 A C 2.402 180.013 177.584 0.046 0.000 1.160 319 A CA 1.870 53.919 52.037 0.021 0.000 0.653 319 A CB -0.614 18.438 19.000 0.087 0.000 0.801 319 A HN 0.570 nan 8.150 nan 0.000 0.455 320 A N 0.098 122.956 122.820 0.064 0.000 1.908 320 A HA -0.211 4.109 4.320 0.000 0.000 0.218 320 A C 1.820 179.355 177.584 -0.081 0.000 1.181 320 A CA 1.771 53.822 52.037 0.023 0.000 0.627 320 A CB -0.497 18.581 19.000 0.131 0.000 0.818 320 A HN 0.512 nan 8.150 nan 0.000 0.445 321 D N -1.647 118.760 120.400 0.012 0.000 2.117 321 D HA -0.169 4.471 4.640 0.000 0.000 0.197 321 D C 1.709 177.982 176.300 -0.046 0.000 0.987 321 D CA 1.689 55.727 54.000 0.063 0.000 0.829 321 D CB -0.395 40.476 40.800 0.118 0.000 0.961 321 D HN 0.615 nan 8.370 nan 0.000 0.460 322 Y N 0.634 120.786 120.300 -0.246 0.000 2.165 322 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 322 Y C 2.022 177.566 175.900 -0.594 0.000 1.155 322 Y CA 1.536 59.404 58.100 -0.387 0.000 1.164 322 Y CB -0.515 37.664 38.460 -0.468 0.000 0.978 322 Y HN -0.045 nan 8.280 nan 0.000 0.513 323 Y N -0.415 119.435 120.300 -0.750 0.000 2.220 323 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 323 Y C 2.397 177.702 175.900 -0.992 0.000 1.129 323 Y CA 1.495 58.862 58.100 -1.221 0.000 1.161 323 Y CB -0.644 36.573 38.460 -2.072 0.000 0.997 323 Y HN 0.086 nan 8.280 nan 0.000 0.522 324 L N -1.052 119.777 121.223 -0.658 0.000 2.046 324 L HA -0.193 4.147 4.340 0.000 0.000 0.208 324 L C 2.646 179.117 176.870 -0.665 0.000 1.077 324 L CA 1.438 55.895 54.840 -0.639 0.000 0.747 324 L CB -1.133 40.574 42.059 -0.588 0.000 0.896 324 L HN 0.326 nan 8.230 nan 0.000 0.432 325 G N -1.172 107.405 108.800 -0.371 0.000 2.432 325 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 325 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 325 G C 1.542 176.286 174.900 -0.260 0.000 1.135 325 G CA 0.250 45.259 45.100 -0.151 0.000 0.767 325 G HN 0.292 nan 8.290 nan 0.000 0.550 326 Q N -0.022 119.491 119.800 -0.479 0.000 2.083 326 Q HA 0.070 4.411 4.340 0.000 0.000 0.198 326 Q C 2.719 178.505 176.000 -0.357 0.000 0.969 326 Q CA 0.588 56.127 55.803 -0.441 0.000 0.838 326 Q CB -0.187 28.182 28.738 -0.615 0.000 0.900 326 Q HN 0.545 nan 8.270 nan 0.000 0.436 327 I N 0.112 120.441 120.570 -0.400 0.000 2.286 327 I HA -0.294 3.876 4.170 0.000 0.000 0.248 327 I C 1.815 177.845 176.117 -0.145 0.000 1.115 327 I CA 1.187 62.294 61.300 -0.322 0.000 1.392 327 I CB -0.187 37.640 38.000 -0.289 0.000 1.065 327 I HN 0.147 nan 8.210 nan 0.000 0.418 328 Y N 0.030 120.326 120.300 -0.006 0.000 2.286 328 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 328 Y C 2.608 178.528 175.900 0.033 0.000 1.124 328 Y CA 0.782 58.943 58.100 0.102 0.000 1.178 328 Y CB -0.756 37.764 38.460 0.099 0.000 1.010 328 Y HN 0.082 nan 8.280 nan 0.000 0.536 329 R N 0.784 121.329 120.500 0.076 0.000 2.090 329 R HA -0.066 4.274 4.340 0.000 0.000 0.228 329 R C 1.835 178.136 176.300 0.003 0.000 1.110 329 R CA 1.172 57.271 56.100 -0.002 0.000 0.973 329 R CB -0.025 30.227 30.300 -0.080 0.000 0.869 329 R HN 0.221 nan 8.270 nan 0.000 0.440 330 R N -0.685 119.800 120.500 -0.024 0.000 2.275 330 R HA 0.112 4.452 4.340 0.000 0.000 0.199 330 R C 0.727 177.147 176.300 0.201 0.000 0.989 330 R CA 0.571 56.702 56.100 0.052 0.000 1.016 330 R CB 0.381 30.620 30.300 -0.103 0.000 0.918 330 R HN 0.457 nan 8.270 nan 0.000 0.473 331 G N 0.993 109.900 108.800 0.177 0.000 2.246 331 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 331 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 331 G C 0.159 175.239 174.900 0.299 0.000 1.055 331 G CA 0.039 45.251 45.100 0.187 0.000 0.851 331 G HN 0.287 nan 8.290 nan 0.000 0.500 332 Y N -0.411 119.942 120.300 0.089 0.000 2.352 332 Y HA 0.098 4.648 4.550 0.000 0.000 0.292 332 Y C 2.771 178.725 175.900 0.089 0.000 1.136 332 Y CA 1.119 59.263 58.100 0.073 0.000 1.227 332 Y CB -0.249 38.262 38.460 0.085 0.000 0.991 332 Y HN 0.464 nan 8.280 nan 0.000 0.545 333 L N -1.803 119.602 121.223 0.303 0.000 2.376 333 L HA 0.003 4.343 4.340 0.000 0.000 0.219 333 L C 1.911 178.880 176.870 0.165 0.000 1.133 333 L CA 1.317 56.304 54.840 0.246 0.000 0.816 333 L CB -0.362 41.915 42.059 0.364 0.000 0.933 333 L HN 0.420 nan 8.230 nan 0.000 0.449 334 G N -0.533 108.343 108.800 0.126 0.000 2.485 334 G HA2 -0.166 3.794 3.960 0.000 0.000 0.181 334 G HA3 -0.166 3.794 3.960 0.000 0.000 0.181 334 G C 0.011 174.921 174.900 0.016 0.000 0.999 334 G CA 0.097 45.234 45.100 0.061 0.000 0.721 334 G HN 0.233 nan 8.290 nan 0.000 0.486 335 K N -0.790 119.602 120.400 -0.013 0.000 2.568 335 K HA 0.789 5.110 4.320 0.000 0.000 0.273 335 K C -0.357 176.067 176.600 -0.293 0.000 0.951 335 K CA -0.176 56.011 56.287 -0.167 0.000 0.854 335 K CB 1.497 33.836 32.500 -0.268 0.000 1.424 335 K HN 1.040 nan 8.250 nan 0.000 0.427 336 V N 1.514 121.276 119.914 -0.253 0.000 2.924 336 V HA 0.371 4.491 4.120 0.000 0.000 0.305 336 V C -0.639 175.196 176.094 -0.432 0.000 1.073 336 V CA -0.147 62.042 62.300 -0.184 0.000 1.098 336 V CB -0.037 31.735 31.823 -0.086 0.000 1.000 336 V HN 0.866 nan 8.190 nan 0.000 0.484 337 Y N 3.262 123.594 120.300 0.053 0.000 2.609 337 Y HA 0.327 4.877 4.550 0.000 0.000 0.350 337 Y C -1.955 173.924 175.900 -0.036 0.000 1.050 337 Y CA -1.978 56.104 58.100 -0.030 0.000 1.290 337 Y CB 1.242 39.607 38.460 -0.157 0.000 1.094 337 Y HN 0.461 nan 8.280 nan 0.000 0.583 338 P HA -0.253 nan 4.420 nan 0.000 0.213 338 P C 1.723 179.023 177.300 0.000 0.000 1.170 338 P CA 1.592 64.697 63.100 0.007 0.000 0.902 338 P CB 0.516 32.218 31.700 0.003 0.000 0.789 339 Q N 0.051 119.862 119.800 0.019 0.000 2.124 339 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 339 Q C 1.958 177.951 176.000 -0.013 0.000 0.977 339 Q CA 1.829 57.635 55.803 0.004 0.000 0.850 339 Q CB -0.670 28.073 28.738 0.008 0.000 0.901 339 Q HN 0.143 nan 8.270 nan 0.000 0.429 340 K N -0.746 119.633 120.400 -0.035 0.000 2.097 340 K HA -0.031 4.289 4.320 0.000 0.000 0.205 340 K C 1.992 178.689 176.600 0.162 0.000 1.050 340 K CA 0.866 57.120 56.287 -0.056 0.000 0.938 340 K CB -0.189 32.005 32.500 -0.509 0.000 0.718 340 K HN 0.253 nan 8.250 nan 0.000 0.442 341 A N 1.787 124.694 122.820 0.146 0.000 1.851 341 A HA -0.203 4.117 4.320 0.000 0.000 0.216 341 A C 2.145 179.747 177.584 0.031 0.000 1.195 341 A CA 1.411 53.540 52.037 0.154 0.000 0.622 341 A CB -0.755 18.278 19.000 0.055 0.000 0.831 341 A HN 0.239 nan 8.150 nan 0.000 0.444 342 L N 0.156 121.340 121.223 -0.064 0.000 1.989 342 L HA -0.208 4.132 4.340 0.000 0.000 0.211 342 L C 1.854 178.690 176.870 -0.056 0.000 1.071 342 L CA 2.670 57.435 54.840 -0.124 0.000 0.749 342 L CB -0.747 41.238 42.059 -0.123 0.000 0.890 342 L HN 0.404 nan 8.230 nan 0.000 0.431 343 D N -1.175 119.203 120.400 -0.035 0.000 2.116 343 D HA -0.239 4.401 4.640 0.000 0.000 0.193 343 D C 2.062 178.287 176.300 -0.126 0.000 0.998 343 D CA 2.053 55.999 54.000 -0.090 0.000 0.836 343 D CB -0.282 40.424 40.800 -0.157 0.000 0.951 343 D HN 0.556 nan 8.370 nan 0.000 0.449 344 H N -0.110 118.968 119.070 0.013 0.000 2.395 344 H HA 0.095 4.651 4.556 0.000 0.000 0.299 344 H C 2.267 177.589 175.328 -0.009 0.000 1.070 344 H CA 0.528 56.588 56.048 0.020 0.000 1.356 344 H CB -0.076 29.724 29.762 0.063 0.000 1.401 344 H HN 0.050 nan 8.280 nan 0.000 0.524 345 L N -0.287 120.977 121.223 0.068 0.000 2.093 345 L HA -0.150 4.190 4.340 0.000 0.000 0.208 345 L C 2.224 179.105 176.870 0.018 0.000 1.085 345 L CA 0.728 55.577 54.840 0.016 0.000 0.755 345 L CB -0.303 41.715 42.059 -0.068 0.000 0.904 345 L HN 0.284 nan 8.230 nan 0.000 0.435 346 L N -0.582 120.637 121.223 -0.006 0.000 1.976 346 L HA -0.234 4.106 4.340 0.000 0.000 0.209 346 L C 2.615 179.516 176.870 0.052 0.000 1.071 346 L CA 1.742 56.605 54.840 0.040 0.000 0.746 346 L CB -0.424 41.658 42.059 0.039 0.000 0.890 346 L HN 0.237 nan 8.230 nan 0.000 0.432 347 T N -0.305 114.260 114.554 0.018 0.000 2.822 347 T HA -0.229 4.121 4.350 0.000 0.000 0.270 347 T C 1.659 176.382 174.700 0.038 0.000 1.064 347 T CA 1.280 63.389 62.100 0.015 0.000 1.131 347 T CB -0.207 68.647 68.868 -0.024 0.000 0.858 347 T HN 0.526 nan 8.240 nan 0.000 0.483 348 A N 1.156 124.007 122.820 0.052 0.000 1.861 348 A HA 0.446 4.766 4.320 0.000 0.000 0.212 348 A C 2.676 180.284 177.584 0.041 0.000 1.199 348 A CA 1.248 53.314 52.037 0.048 0.000 0.613 348 A CB -1.173 17.869 19.000 0.071 0.000 0.846 348 A HN 0.453 nan 8.150 nan 0.000 0.446 349 A N 0.035 122.894 122.820 0.066 0.000 1.997 349 A HA -0.240 4.080 4.320 0.000 0.000 0.221 349 A C 2.248 179.877 177.584 0.075 0.000 1.172 349 A CA 1.881 53.969 52.037 0.086 0.000 0.645 349 A CB -0.484 18.614 19.000 0.163 0.000 0.813 349 A HN 0.564 nan 8.150 nan 0.000 0.454 350 R N -0.837 119.706 120.500 0.072 0.000 2.062 350 R HA -0.006 4.334 4.340 0.000 0.000 0.226 350 R C 1.064 177.386 176.300 0.037 0.000 1.125 350 R CA 1.061 57.194 56.100 0.056 0.000 0.966 350 R CB -0.284 30.050 30.300 0.056 0.000 0.861 350 R HN 0.410 nan 8.270 nan 0.000 0.433 351 N N -0.053 118.666 118.700 0.031 0.000 2.567 351 N HA -0.028 4.712 4.740 0.000 0.000 0.195 351 N C 0.732 176.250 175.510 0.013 0.000 1.242 351 N CA 1.144 54.208 53.050 0.023 0.000 0.884 351 N CB 0.878 39.379 38.487 0.023 0.000 1.007 351 N HN 0.527 nan 8.380 nan 0.000 0.450 352 G N 0.183 108.988 108.800 0.008 0.000 2.195 352 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 352 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 352 G C 0.137 175.015 174.900 -0.037 0.000 0.990 352 G CA -0.104 44.992 45.100 -0.007 0.000 0.639 352 G HN 0.439 nan 8.290 nan 0.000 0.514 353 Q N 1.637 121.404 119.800 -0.055 0.000 2.247 353 Q HA 0.223 4.563 4.340 0.000 0.000 0.288 353 Q C 1.443 177.355 176.000 -0.146 0.000 1.079 353 Q CA 0.947 56.668 55.803 -0.138 0.000 0.932 353 Q CB 0.289 28.926 28.738 -0.168 0.000 1.133 353 Q HN 0.432 nan 8.270 nan 0.000 0.377 354 N N 2.027 120.619 118.700 -0.181 0.000 2.223 354 N HA -0.163 4.577 4.740 0.000 0.000 0.185 354 N C 0.037 175.460 175.510 -0.144 0.000 1.016 354 N CA 1.477 54.442 53.050 -0.141 0.000 0.863 354 N CB 0.248 38.653 38.487 -0.136 0.000 0.983 354 N HN 0.625 nan 8.380 nan 0.000 0.429 355 S N -1.489 114.051 115.700 -0.266 0.000 2.650 355 S HA 0.465 4.935 4.470 0.000 0.000 0.240 355 S C 1.468 176.069 174.600 0.002 0.000 1.007 355 S CA -0.073 58.025 58.200 -0.170 0.000 0.984 355 S CB 0.729 63.769 63.200 -0.268 0.000 0.910 355 S HN 0.383 nan 8.310 nan 0.000 0.509 356 A N 3.036 125.849 122.820 -0.011 0.000 1.873 356 A HA -0.088 4.232 4.320 0.000 0.000 0.215 356 A C 1.918 179.600 177.584 0.163 0.000 1.186 356 A CA 1.555 53.691 52.037 0.165 0.000 0.616 356 A CB -0.659 18.411 19.000 0.117 0.000 0.823 356 A HN 0.467 nan 8.150 nan 0.000 0.442 357 D N -0.928 119.582 120.400 0.182 0.000 2.133 357 D HA -0.186 4.455 4.640 0.000 0.000 0.195 357 D C 1.647 178.088 176.300 0.234 0.000 0.997 357 D CA 1.544 55.706 54.000 0.269 0.000 0.840 357 D CB -0.393 40.583 40.800 0.293 0.000 0.947 357 D HN 0.484 nan 8.370 nan 0.000 0.452 358 F N 1.832 121.836 119.950 0.089 0.000 2.134 358 F HA -0.141 4.386 4.527 0.000 0.000 0.299 358 F C 2.315 178.145 175.800 0.050 0.000 1.097 358 F CA 1.491 59.535 58.000 0.073 0.000 1.264 358 F CB -0.219 38.814 39.000 0.056 0.000 1.001 358 F HN -0.086 nan 8.300 nan 0.000 0.479 359 A N 0.511 123.531 122.820 0.333 0.000 1.930 359 A HA -0.115 4.205 4.320 0.000 0.000 0.217 359 A C 2.325 179.873 177.584 -0.060 0.000 1.175 359 A CA 1.752 53.886 52.037 0.162 0.000 0.627 359 A CB -1.128 17.957 19.000 0.142 0.000 0.815 359 A HN 0.501 nan 8.150 nan 0.000 0.443 360 I N -0.326 120.171 120.570 -0.122 0.000 2.252 360 I HA -0.270 3.900 4.170 0.000 0.000 0.245 360 I C 2.994 178.960 176.117 -0.252 0.000 1.102 360 I CA 0.949 62.042 61.300 -0.345 0.000 1.385 360 I CB -0.386 37.228 38.000 -0.643 0.000 1.064 360 I HN 0.371 nan 8.210 nan 0.000 0.414 361 A N 0.413 123.175 122.820 -0.097 0.000 1.917 361 A HA -0.299 4.021 4.320 0.000 0.000 0.219 361 A C 2.223 179.755 177.584 -0.087 0.000 1.182 361 A CA 1.881 53.904 52.037 -0.023 0.000 0.633 361 A CB -0.676 18.245 19.000 -0.133 0.000 0.819 361 A HN 0.508 nan 8.150 nan 0.000 0.448 362 Q N -1.218 118.471 119.800 -0.185 0.000 2.119 362 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 362 Q C 2.067 178.008 176.000 -0.100 0.000 0.972 362 Q CA 1.193 56.918 55.803 -0.131 0.000 0.847 362 Q CB -0.347 28.338 28.738 -0.088 0.000 0.903 362 Q HN 0.615 nan 8.270 nan 0.000 0.433 363 L N -0.101 121.006 121.223 -0.193 0.000 2.081 363 L HA -0.175 4.165 4.340 0.000 0.000 0.212 363 L C 1.000 177.702 176.870 -0.280 0.000 1.080 363 L CA 1.750 56.400 54.840 -0.316 0.000 0.754 363 L CB -0.150 41.558 42.059 -0.584 0.000 0.893 363 L HN 0.093 nan 8.230 nan 0.000 0.433 364 F N -0.985 118.934 119.950 -0.051 0.000 2.668 364 F HA 0.235 4.762 4.527 0.000 0.000 0.297 364 F C 1.760 177.555 175.800 -0.009 0.000 1.124 364 F CA 0.369 58.356 58.000 -0.021 0.000 1.353 364 F CB -0.565 38.433 39.000 -0.003 0.000 0.992 364 F HN 0.277 nan 8.300 nan 0.000 0.524 365 S N -1.280 114.494 115.700 0.124 0.000 3.019 365 S HA -0.007 4.463 4.470 0.000 0.000 0.258 365 S C 1.305 175.935 174.600 0.049 0.000 1.082 365 S CA -0.285 57.962 58.200 0.078 0.000 0.836 365 S CB -0.303 62.920 63.200 0.039 0.000 0.834 365 S HN 0.395 nan 8.310 nan 0.000 0.457 366 Q N 1.842 121.660 119.800 0.031 0.000 2.222 366 Q HA 0.457 4.798 4.340 0.000 0.000 0.206 366 Q C 1.466 177.482 176.000 0.027 0.000 0.877 366 Q CA 0.248 56.067 55.803 0.027 0.000 0.958 366 Q CB 0.030 28.782 28.738 0.023 0.000 1.075 366 Q HN 0.606 nan 8.270 nan 0.000 0.483 367 G N 3.334 112.153 108.800 0.033 0.000 2.774 367 G HA2 -0.473 3.487 3.960 0.000 0.000 0.342 367 G HA3 -0.473 3.487 3.960 0.000 0.000 0.342 367 G C 0.177 175.087 174.900 0.016 0.000 1.185 367 G CA 0.716 45.834 45.100 0.029 0.000 0.956 367 G HN 0.436 nan 8.290 nan 0.000 0.561 368 K N 0.595 121.005 120.400 0.016 0.000 3.311 368 K HA -0.114 4.206 4.320 0.000 0.000 0.270 368 K C 1.317 177.919 176.600 0.003 0.000 0.927 368 K CA 1.258 57.553 56.287 0.013 0.000 0.706 368 K CB -1.680 30.832 32.500 0.020 0.000 1.418 368 K HN 2.492 nan 8.250 nan 0.000 0.459 369 G N -1.404 107.395 108.800 -0.001 0.000 2.213 369 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 369 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 369 G C 0.078 174.971 174.900 -0.011 0.000 0.992 369 G CA 0.177 45.268 45.100 -0.015 0.000 0.632 369 G HN 0.352 nan 8.290 nan 0.000 0.511 370 T N 0.945 115.499 114.554 0.001 0.000 2.861 370 T HA 0.691 5.041 4.350 0.000 0.000 0.287 370 T C 0.083 174.812 174.700 0.047 0.000 1.003 370 T CA 0.298 62.406 62.100 0.014 0.000 0.977 370 T CB 1.772 70.629 68.868 -0.018 0.000 0.996 370 T HN 1.014 nan 8.240 nan 0.000 0.448 371 K N 3.140 123.583 120.400 0.072 0.000 2.378 371 K HA 0.468 4.788 4.320 0.000 0.000 0.288 371 K C -2.529 174.146 176.600 0.124 0.000 1.057 371 K CA -1.379 54.957 56.287 0.081 0.000 0.971 371 K CB -1.178 31.365 32.500 0.072 0.000 0.975 371 K HN 0.439 nan 8.250 nan 0.000 0.475 372 P HA 0.040 nan 4.420 nan 0.000 0.266 372 P C -0.664 176.697 177.300 0.103 0.000 1.193 372 P CA 0.098 63.268 63.100 0.118 0.000 0.770 372 P CB 0.539 32.282 31.700 0.072 0.000 0.836 373 D N 2.868 123.329 120.400 0.102 0.000 2.346 373 D HA 0.118 4.758 4.640 0.000 0.000 0.255 373 D C -1.769 174.515 176.300 -0.025 0.000 1.276 373 D CA -2.136 51.842 54.000 -0.037 0.000 0.941 373 D CB 1.114 41.736 40.800 -0.298 0.000 1.199 373 D HN 0.069 nan 8.370 nan 0.000 0.537 374 P HA -0.214 nan 4.420 nan 0.000 0.216 374 P C 1.725 179.045 177.300 0.033 0.000 1.157 374 P CA 0.521 63.632 63.100 0.019 0.000 0.880 374 P CB 0.670 32.369 31.700 -0.002 0.000 0.791 375 L N 0.705 121.924 121.223 -0.007 0.000 1.943 375 L HA -0.142 4.198 4.340 0.000 0.000 0.215 375 L C 2.178 179.085 176.870 0.061 0.000 1.074 375 L CA 2.091 56.947 54.840 0.026 0.000 0.759 375 L CB -1.907 40.139 42.059 -0.022 0.000 0.888 375 L HN -0.149 nan 8.230 nan 0.000 0.433 376 N N 0.061 118.704 118.700 -0.095 0.000 2.137 376 N HA -0.211 4.529 4.740 0.000 0.000 0.190 376 N C 1.770 177.362 175.510 0.136 0.000 1.017 376 N CA 1.631 54.612 53.050 -0.116 0.000 0.859 376 N CB -0.493 37.526 38.487 -0.780 0.000 1.002 376 N HN 0.590 nan 8.380 nan 0.000 0.428 377 A N 0.537 123.434 122.820 0.129 0.000 1.883 377 A HA -0.227 4.093 4.320 0.000 0.000 0.217 377 A C 2.191 179.895 177.584 0.199 0.000 1.186 377 A CA 1.496 53.669 52.037 0.227 0.000 0.624 377 A CB -1.123 17.977 19.000 0.167 0.000 0.822 377 A HN 0.462 nan 8.150 nan 0.000 0.444 378 Y N 0.971 121.306 120.300 0.058 0.000 2.145 378 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 378 Y C 2.273 178.191 175.900 0.030 0.000 1.145 378 Y CA 1.908 60.028 58.100 0.032 0.000 1.148 378 Y CB -0.500 37.962 38.460 0.003 0.000 0.981 378 Y HN 0.065 nan 8.280 nan 0.000 0.507 379 V N -0.180 119.680 119.914 -0.090 0.000 2.324 379 V HA -0.332 3.789 4.120 0.000 0.000 0.250 379 V C 2.067 177.957 176.094 -0.340 0.000 1.060 379 V CA 2.322 64.469 62.300 -0.256 0.000 1.042 379 V CB -1.039 30.700 31.823 -0.140 0.000 0.650 379 V HN 0.370 nan 8.190 nan 0.000 0.450 380 F N -0.423 119.483 119.950 -0.073 0.000 2.473 380 F HA 0.059 4.586 4.527 0.000 0.000 0.294 380 F C 2.649 178.406 175.800 -0.072 0.000 1.103 380 F CA 1.122 59.101 58.000 -0.034 0.000 1.442 380 F CB -0.337 38.696 39.000 0.055 0.000 1.097 380 F HN -0.010 nan 8.300 nan 0.000 0.547 381 S N -0.443 115.284 115.700 0.045 0.000 2.399 381 S HA -0.168 4.302 4.470 0.000 0.000 0.231 381 S C 2.147 176.708 174.600 -0.065 0.000 1.022 381 S CA 1.131 59.316 58.200 -0.026 0.000 0.983 381 S CB -0.098 63.082 63.200 -0.033 0.000 0.803 381 S HN 0.298 nan 8.310 nan 0.000 0.480 382 Q N 0.796 120.479 119.800 -0.194 0.000 1.994 382 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 382 Q C 2.337 178.277 176.000 -0.101 0.000 0.976 382 Q CA 1.030 56.715 55.803 -0.197 0.000 0.828 382 Q CB -0.851 27.672 28.738 -0.358 0.000 0.894 382 Q HN 0.502 nan 8.270 nan 0.000 0.432 383 L N 0.551 121.702 121.223 -0.120 0.000 2.189 383 L HA -0.211 4.129 4.340 0.000 0.000 0.214 383 L C 2.270 179.156 176.870 0.027 0.000 1.097 383 L CA 1.160 55.962 54.840 -0.063 0.000 0.764 383 L CB -0.510 41.484 42.059 -0.108 0.000 0.900 383 L HN 0.151 nan 8.230 nan 0.000 0.436 384 A N -0.075 122.790 122.820 0.076 0.000 2.072 384 A HA -0.053 4.267 4.320 0.000 0.000 0.216 384 A C 2.551 180.212 177.584 0.127 0.000 1.156 384 A CA 1.280 53.404 52.037 0.145 0.000 0.701 384 A CB -0.431 18.715 19.000 0.244 0.000 0.816 384 A HN 0.325 nan 8.150 nan 0.000 0.458 385 K N -0.286 120.163 120.400 0.082 0.000 2.442 385 K HA 0.293 4.613 4.320 0.000 0.000 0.198 385 K C 2.020 178.646 176.600 0.045 0.000 1.042 385 K CA 1.483 57.813 56.287 0.072 0.000 0.958 385 K CB -1.390 31.137 32.500 0.045 0.000 0.766 385 K HN 0.948 nan 8.250 nan 0.000 0.474 386 A N -0.008 122.831 122.820 0.032 0.000 2.104 386 A HA 0.070 4.390 4.320 0.000 0.000 0.223 386 A C 1.831 179.424 177.584 0.014 0.000 1.164 386 A CA 2.389 54.436 52.037 0.017 0.000 0.659 386 A CB -0.718 18.289 19.000 0.011 0.000 0.808 386 A HN 0.953 nan 8.150 nan 0.000 0.465 391 E N 0.423 120.661 120.200 0.064 0.000 2.190 391 E HA 0.413 4.763 4.350 0.000 0.000 0.191 391 E C 1.901 178.682 176.600 0.301 0.000 0.978 391 E CA 1.466 57.945 56.400 0.132 0.000 0.839 391 E CB -0.835 28.876 29.700 0.018 0.000 0.787 391 E HN 0.389 nan 8.360 nan 0.000 0.473 392 A N 1.694 124.662 122.820 0.247 0.000 1.972 392 A HA -0.166 4.154 4.320 0.000 0.000 0.219 392 A C 1.941 179.645 177.584 0.200 0.000 1.169 392 A CA 1.598 53.836 52.037 0.334 0.000 0.635 392 A CB -0.258 18.870 19.000 0.213 0.000 0.810 392 A HN 0.466 nan 8.150 nan 0.000 0.446 393 N N -0.310 118.472 118.700 0.137 0.000 2.424 393 N HA -0.071 4.669 4.740 0.000 0.000 0.178 393 N C 1.031 176.596 175.510 0.093 0.000 1.060 393 N CA 1.135 54.242 53.050 0.096 0.000 0.901 393 N CB -0.121 38.408 38.487 0.070 0.000 0.979 393 N HN 0.557 nan 8.380 nan 0.000 0.451 394 D N 1.233 121.699 120.400 0.111 0.000 2.216 394 D HA 0.029 4.669 4.640 0.000 0.000 0.208 394 D C 2.103 178.456 176.300 0.090 0.000 0.960 394 D CA 0.455 54.512 54.000 0.095 0.000 0.861 394 D CB -0.041 40.818 40.800 0.098 0.000 0.985 394 D HN 0.115 nan 8.370 nan 0.000 0.493 395 L N 0.638 121.925 121.223 0.107 0.000 2.217 395 L HA 0.441 4.782 4.340 0.000 0.000 0.211 395 L C 2.672 179.558 176.870 0.027 0.000 1.107 395 L CA 1.804 56.666 54.840 0.037 0.000 0.783 395 L CB -1.766 40.248 42.059 -0.077 0.000 0.919 395 L HN 0.250 nan 8.230 nan 0.000 0.442 396 A N -0.477 122.376 122.820 0.056 0.000 1.877 396 A HA -0.019 4.301 4.320 0.000 0.000 0.216 396 A C 2.643 180.283 177.584 0.094 0.000 1.186 396 A CA 2.895 54.970 52.037 0.063 0.000 0.620 396 A CB -1.309 17.729 19.000 0.062 0.000 0.822 396 A HN 0.806 nan 8.150 nan 0.000 0.443 397 T N -1.799 112.804 114.554 0.081 0.000 2.737 397 T HA 0.063 4.413 4.350 0.000 0.000 0.265 397 T C 2.253 176.993 174.700 0.067 0.000 1.038 397 T CA 3.152 65.298 62.100 0.076 0.000 1.144 397 T CB -0.790 68.115 68.868 0.061 0.000 0.866 397 T HN 0.672 nan 8.240 nan 0.000 0.434 398 Q N 0.560 120.395 119.800 0.059 0.000 2.152 398 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 398 Q C 2.162 178.194 176.000 0.054 0.000 0.985 398 Q CA 1.641 57.473 55.803 0.049 0.000 0.863 398 Q CB -0.904 27.860 28.738 0.043 0.000 0.904 398 Q HN 0.774 nan 8.270 nan 0.000 0.422 399 L N -0.414 120.854 121.223 0.075 0.000 2.653 399 L HA 0.199 4.539 4.340 0.000 0.000 0.231 399 L C 2.091 179.071 176.870 0.183 0.000 1.153 399 L CA 0.429 55.335 54.840 0.110 0.000 0.933 399 L CB 0.342 42.467 42.059 0.110 0.000 1.175 399 L HN 0.570 nan 8.230 nan 0.000 0.473 400 E N 0.716 120.998 120.200 0.137 0.000 2.201 400 E HA -0.019 4.331 4.350 0.000 0.000 0.193 400 E C 2.196 178.797 176.600 0.001 0.000 0.957 400 E CA 0.808 57.286 56.400 0.130 0.000 0.858 400 E CB 0.295 30.076 29.700 0.135 0.000 0.816 400 E HN 0.373 nan 8.360 nan 0.000 0.475 401 A N 2.058 124.884 122.820 0.011 0.000 1.851 401 A HA -0.099 4.221 4.320 0.000 0.000 0.216 401 A C -0.202 177.358 177.584 -0.040 0.000 1.195 401 A CA 1.462 53.491 52.037 -0.013 0.000 0.622 401 A CB -1.757 17.245 19.000 0.004 0.000 0.831 401 A HN 0.266 nan 8.150 nan 0.000 0.444 402 P HA -0.139 nan 4.420 nan 0.000 0.220 402 P C 0.747 177.999 177.300 -0.080 0.000 1.155 402 P CA 2.118 65.193 63.100 -0.041 0.000 0.880 402 P CB -0.544 31.144 31.700 -0.021 0.000 0.790 403 L N -0.529 120.607 121.223 -0.145 0.000 2.395 403 L HA 0.562 4.903 4.340 0.000 0.000 0.269 403 L C 1.013 177.785 176.870 -0.164 0.000 1.133 403 L CA -0.263 54.457 54.840 -0.201 0.000 0.812 403 L CB -0.593 41.225 42.059 -0.403 0.000 1.125 403 L HN 0.105 nan 8.230 nan 0.000 0.452 404 T N -0.569 113.906 114.554 -0.131 0.000 2.944 404 T HA 0.551 4.901 4.350 0.000 0.000 0.284 404 T C -1.553 173.086 174.700 -0.102 0.000 1.010 404 T CA -1.313 60.730 62.100 -0.094 0.000 1.025 404 T CB 1.186 70.014 68.868 -0.065 0.000 1.079 404 T HN 0.502 nan 8.240 nan 0.000 0.516 405 P HA -0.173 nan 4.420 nan 0.000 0.218 405 P C 1.662 178.927 177.300 -0.058 0.000 1.152 405 P CA 1.906 64.970 63.100 -0.059 0.000 0.857 405 P CB -0.310 31.367 31.700 -0.037 0.000 0.787 406 A N -0.611 122.177 122.820 -0.053 0.000 1.865 406 A HA -0.304 4.016 4.320 0.000 0.000 0.217 406 A C 2.241 179.792 177.584 -0.054 0.000 1.191 406 A CA 2.025 54.035 52.037 -0.044 0.000 0.623 406 A CB -1.367 17.609 19.000 -0.039 0.000 0.826 406 A HN 0.220 nan 8.150 nan 0.000 0.444 407 Q N -0.900 118.852 119.800 -0.081 0.000 1.990 407 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 407 Q C 2.322 178.244 176.000 -0.130 0.000 0.980 407 Q CA 1.364 57.107 55.803 -0.101 0.000 0.832 407 Q CB -0.251 28.408 28.738 -0.132 0.000 0.897 407 Q HN 0.592 nan 8.270 nan 0.000 0.427 408 R N 0.516 120.882 120.500 -0.224 0.000 2.174 408 R HA -0.223 4.117 4.340 0.000 0.000 0.253 408 R C 2.194 178.483 176.300 -0.019 0.000 1.165 408 R CA 1.219 57.157 56.100 -0.270 0.000 0.984 408 R CB -0.523 29.628 30.300 -0.248 0.000 0.873 408 R HN 0.254 nan 8.270 nan 0.000 0.456 409 A N 1.306 124.115 122.820 -0.019 0.000 1.841 409 A HA -0.137 4.183 4.320 0.000 0.000 0.214 409 A C 1.891 179.494 177.584 0.031 0.000 1.195 409 A CA 1.085 53.130 52.037 0.014 0.000 0.611 409 A CB -0.214 18.783 19.000 -0.004 0.000 0.835 409 A HN 0.114 nan 8.150 nan 0.000 0.443 410 E N -0.069 120.141 120.200 0.017 0.000 2.338 410 E HA -0.088 4.262 4.350 0.000 0.000 0.197 410 E C 1.971 178.600 176.600 0.049 0.000 1.007 410 E CA 0.828 57.240 56.400 0.020 0.000 0.849 410 E CB -0.603 29.099 29.700 0.004 0.000 0.774 410 E HN 0.600 nan 8.360 nan 0.000 0.506 411 G N 0.834 109.701 108.800 0.111 0.000 2.422 411 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 411 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 411 G C 1.713 176.690 174.900 0.129 0.000 1.140 411 G CA 1.176 46.413 45.100 0.228 0.000 0.775 411 G HN 0.470 nan 8.290 nan 0.000 0.545 412 Q N -0.395 119.474 119.800 0.114 0.000 2.331 412 Q HA 0.236 4.576 4.340 0.000 0.000 0.203 412 Q C 2.509 178.507 176.000 -0.003 0.000 0.944 412 Q CA 1.587 57.410 55.803 0.034 0.000 0.892 412 Q CB -0.828 27.940 28.738 0.051 0.000 0.983 412 Q HN 0.643 nan 8.270 nan 0.000 0.482 413 R N 0.325 120.828 120.500 0.005 0.000 2.193 413 R HA 0.351 4.691 4.340 0.000 0.000 0.213 413 R C 2.235 178.519 176.300 -0.025 0.000 1.055 413 R CA 1.206 57.301 56.100 -0.009 0.000 0.995 413 R CB -0.738 29.560 30.300 -0.003 0.000 0.893 413 R HN 0.610 nan 8.270 nan 0.000 0.459 414 L N -0.364 120.840 121.223 -0.032 0.000 2.202 414 L HA 0.016 4.356 4.340 0.000 0.000 0.205 414 L C 2.408 179.211 176.870 -0.112 0.000 1.083 414 L CA 0.485 55.289 54.840 -0.061 0.000 0.790 414 L CB -0.036 41.989 42.059 -0.055 0.000 0.942 414 L HN 0.155 nan 8.230 nan 0.000 0.452 415 V N 0.236 120.076 119.914 -0.123 0.000 2.568 415 V HA -0.336 3.785 4.120 0.000 0.000 0.253 415 V C 2.923 178.945 176.094 -0.120 0.000 1.072 415 V CA 2.313 64.511 62.300 -0.169 0.000 1.084 415 V CB -0.880 30.848 31.823 -0.158 0.000 0.676 415 V HN 0.663 nan 8.190 nan 0.000 0.469 416 Q N -0.868 118.886 119.800 -0.077 0.000 2.204 416 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 416 Q C 2.097 178.068 176.000 -0.048 0.000 0.946 416 Q CA 1.241 57.011 55.803 -0.054 0.000 0.859 416 Q CB -0.594 28.123 28.738 -0.035 0.000 0.946 416 Q HN 0.717 nan 8.270 nan 0.000 0.474 417 Q N -0.433 119.337 119.800 -0.049 0.000 2.364 417 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 417 Q C 1.976 177.952 176.000 -0.040 0.000 0.977 417 Q CA 1.848 57.629 55.803 -0.037 0.000 0.885 417 Q CB 0.013 28.733 28.738 -0.030 0.000 0.941 417 Q HN 0.774 nan 8.270 nan 0.000 0.464 418 E N 0.069 120.227 120.200 -0.070 0.000 2.079 418 E HA 0.215 4.565 4.350 0.000 0.000 0.191 418 E C 1.194 177.765 176.600 -0.048 0.000 0.961 418 E CA 0.758 57.116 56.400 -0.070 0.000 0.823 418 E CB -1.156 28.448 29.700 -0.160 0.000 0.789 418 E HN 0.423 nan 8.360 nan 0.000 0.459 430 L N 3.206 124.437 121.223 0.014 0.000 2.416 430 L HA 0.908 5.248 4.340 0.000 0.000 0.272 430 L C 0.429 177.314 176.870 0.024 0.000 1.161 430 L CA -0.040 54.812 54.840 0.020 0.000 0.845 430 L CB 0.153 42.233 42.059 0.036 0.000 1.119 430 L HN 1.088 nan 8.230 nan 0.000 0.464 431 Q N 1.932 121.747 119.800 0.024 0.000 2.416 431 Q HA 0.933 5.273 4.340 0.000 0.000 0.281 431 Q C -1.004 175.013 176.000 0.029 0.000 1.067 431 Q CA -0.411 55.407 55.803 0.024 0.000 0.809 431 Q CB 1.689 30.437 28.738 0.016 0.000 1.418 431 Q HN 1.554 nan 8.270 nan 0.000 0.411 432 L N -1.206 120.034 121.223 0.028 0.000 2.333 432 L HA 0.929 5.269 4.340 0.000 0.000 0.263 432 L C -0.654 176.228 176.870 0.020 0.000 1.014 432 L CA -0.413 54.445 54.840 0.030 0.000 0.820 432 L CB 1.049 43.130 42.059 0.038 0.000 1.352 432 L HN 1.068 nan 8.230 nan 0.000 0.421 433 H N 1.011 120.091 119.070 0.017 0.000 2.691 433 H HA 0.913 5.469 4.556 0.000 0.000 0.281 433 H C 0.207 175.537 175.328 0.005 0.000 1.121 433 H CA -0.298 55.756 56.048 0.009 0.000 1.254 433 H CB 0.558 30.324 29.762 0.007 0.000 1.390 433 H HN 2.081 nan 8.280 nan 0.000 0.491 434 A N 1.473 124.295 122.820 0.003 0.000 2.366 434 A HA 0.741 5.061 4.320 0.000 0.000 0.249 434 A C 1.103 178.683 177.584 -0.008 0.000 1.084 434 A CA 0.367 52.403 52.037 -0.003 0.000 0.794 434 A CB -0.380 18.619 19.000 -0.001 0.000 1.034 434 A HN 1.973 nan 8.150 nan 0.000 0.491 435 L N 1.326 122.540 121.223 -0.015 0.000 2.395 435 L HA 0.479 4.819 4.340 0.000 0.000 0.269 435 L C 0.734 177.596 176.870 -0.013 0.000 1.133 435 L CA -0.646 54.184 54.840 -0.017 0.000 0.812 435 L CB -0.731 41.312 42.059 -0.026 0.000 1.125 435 L HN 0.981 nan 8.230 nan 0.000 0.452 436 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 436 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 436 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 436 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 436 Q HN 0.000 nan 8.270 nan 0.000 0.481