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 3sil_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKSVVFKAEG EHFTDQKGNT IVGSGSGGTT KYFRIPAMcT TSKGTIVVFA DATA SEQUENCE DARHNTASDQ SFIDTAAARS TDGGKTWNKK IAIYNDRVNS KLSRVMDPTc DATA SEQUENCE IVANIQGRET ILVMVGKWNN NDKTWGAYRD KAPDTDWDLV LYKSTDDGVT DATA SEQUENCE FSKVETNIHD IVTKNGTISA MLGGVGSGLQ LNDGKLVFPV QMVRTKNITT DATA SEQUENCE VLNTSFIYST DGITWSLPSG YCEGFGSENN IIEFNASLVN NIRNSGLRRS DATA SEQUENCE FETKDFGKTW TEFPPMDKKV DNRNHGVQGS TITIPSGNKL VAAHSSAQNK DATA SEQUENCE NNDYTRSDIS LYAHNLYSGE VKLIDDFYPK VGNASGAGYS CLSYRKNVDK DATA SEQUENCE ETLYVVYEAN GSIEFQDLSR HLPVIKSYN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.683 176.600 0.138 0.000 1.382 4 E CA 0.000 56.462 56.400 0.102 0.000 0.976 4 E CB 0.000 29.761 29.700 0.101 0.000 0.812 5 K N 1.263 121.755 120.400 0.153 0.000 2.270 5 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 5 K C -0.510 176.197 176.600 0.177 0.000 0.936 5 K CA -0.399 56.003 56.287 0.192 0.000 0.809 5 K CB 2.448 35.083 32.500 0.224 0.000 1.131 5 K HN -0.066 nan 8.250 nan 0.000 0.427 6 S N 1.140 116.988 115.700 0.247 0.000 2.608 6 S HA 0.491 4.961 4.470 -0.000 0.000 0.291 6 S C -0.535 174.122 174.600 0.095 0.000 1.146 6 S CA -0.795 57.524 58.200 0.198 0.000 1.043 6 S CB 0.763 64.141 63.200 0.298 0.000 1.037 6 S HN 0.311 nan 8.310 nan 0.000 0.520 7 V N 5.270 125.190 119.914 0.011 0.000 2.406 7 V HA 0.198 4.318 4.120 -0.000 0.000 0.272 7 V C 1.082 176.963 176.094 -0.354 0.000 1.043 7 V CA -0.256 61.955 62.300 -0.149 0.000 0.915 7 V CB 1.048 32.807 31.823 -0.107 0.000 0.988 7 V HN 0.871 nan 8.190 nan 0.000 0.466 8 V N 4.516 124.017 119.914 -0.689 0.000 2.331 8 V HA 0.098 4.218 4.120 -0.000 0.000 0.242 8 V C 0.298 175.667 176.094 -1.208 0.000 1.034 8 V CA 1.323 62.785 62.300 -1.396 0.000 1.027 8 V CB -0.269 30.600 31.823 -1.589 0.000 0.667 8 V HN 0.655 nan 8.190 nan 0.000 0.457 9 F N 0.331 119.857 119.950 -0.707 0.000 2.507 9 F HA 0.528 5.055 4.527 0.000 0.000 0.328 9 F C -0.068 175.332 175.800 -0.667 0.000 1.136 9 F CA -1.167 56.292 58.000 -0.902 0.000 0.930 9 F CB 1.448 39.419 39.000 -1.715 0.000 1.166 9 F HN -0.172 nan 8.300 nan 0.000 0.436 10 K N 2.832 123.107 120.400 -0.209 0.000 2.253 10 K HA 0.732 5.052 4.320 -0.000 0.000 0.277 10 K C -0.127 176.571 176.600 0.164 0.000 1.053 10 K CA -0.534 55.728 56.287 -0.042 0.000 0.892 10 K CB 1.001 33.484 32.500 -0.029 0.000 1.102 10 K HN 0.807 nan 8.250 nan 0.000 0.469 11 A N 4.380 127.305 122.820 0.175 0.000 2.567 11 A HA -0.009 4.311 4.320 -0.000 0.000 0.240 11 A C 0.055 177.706 177.584 0.111 0.000 1.053 11 A CA 0.633 52.778 52.037 0.180 0.000 0.755 11 A CB -0.277 18.728 19.000 0.009 0.000 0.978 11 A HN 1.062 nan 8.150 nan 0.000 0.507 12 E N 0.436 120.691 120.200 0.092 0.000 2.722 12 E HA -0.253 4.097 4.350 -0.000 0.000 0.265 12 E C 0.726 177.327 176.600 0.003 0.000 1.081 12 E CA 0.826 57.245 56.400 0.032 0.000 0.781 12 E CB -1.926 27.793 29.700 0.032 0.000 1.372 12 E HN 1.139 nan 8.360 nan 0.000 0.423 13 G N -0.129 108.682 108.800 0.018 0.000 4.213 13 G HA2 0.094 4.054 3.960 -0.000 0.000 0.274 13 G HA3 0.094 4.054 3.960 -0.000 0.000 0.274 13 G C -0.095 174.765 174.900 -0.066 0.000 1.033 13 G CA -0.346 44.741 45.100 -0.021 0.000 0.822 13 G HN -0.010 nan 8.290 nan 0.000 0.432 14 E N 0.955 121.092 120.200 -0.104 0.000 2.288 14 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 14 E C -1.228 175.125 176.600 -0.411 0.000 0.885 14 E CA -0.615 55.663 56.400 -0.204 0.000 0.767 14 E CB 1.715 31.363 29.700 -0.086 0.000 1.220 14 E HN 0.249 nan 8.360 nan 0.000 0.427 15 H N 2.094 121.005 119.070 -0.266 0.000 2.727 15 H HA 0.357 4.913 4.556 -0.000 0.000 0.330 15 H C -0.609 174.556 175.328 -0.271 0.000 0.986 15 H CA -0.355 55.596 56.048 -0.161 0.000 1.251 15 H CB 0.605 30.329 29.762 -0.063 0.000 1.493 15 H HN 0.287 nan 8.280 nan 0.000 0.515 16 F N 1.133 121.217 119.950 0.222 0.000 2.450 16 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 16 F C 1.131 177.026 175.800 0.159 0.000 1.068 16 F CA -0.608 57.506 58.000 0.190 0.000 1.007 16 F CB 1.630 40.751 39.000 0.202 0.000 1.251 16 F HN 0.325 nan 8.300 nan 0.000 0.492 17 T N -2.137 112.646 114.554 0.381 0.000 2.932 17 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 17 T C -0.830 174.062 174.700 0.319 0.000 1.039 17 T CA -0.984 61.273 62.100 0.261 0.000 1.024 17 T CB 1.826 70.804 68.868 0.184 0.000 1.090 17 T HN 0.502 nan 8.240 nan 0.000 0.496 18 D N 0.881 121.389 120.400 0.180 0.000 2.478 18 D HA 0.195 4.835 4.640 -0.000 0.000 0.269 18 D C 1.173 177.370 176.300 -0.171 0.000 1.232 18 D CA -0.603 53.410 54.000 0.022 0.000 1.059 18 D CB 0.316 41.093 40.800 -0.038 0.000 1.104 18 D HN 0.508 nan 8.370 nan 0.000 0.566 19 Q N -0.879 118.594 119.800 -0.545 0.000 2.226 19 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 19 Q C 1.473 177.395 176.000 -0.129 0.000 0.975 19 Q CA 1.273 56.850 55.803 -0.376 0.000 0.866 19 Q CB -0.119 28.348 28.738 -0.453 0.000 0.915 19 Q HN 0.405 nan 8.270 nan 0.000 0.440 20 K N -0.917 119.423 120.400 -0.100 0.000 2.444 20 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 20 K C 0.519 177.114 176.600 -0.008 0.000 1.024 20 K CA 0.639 56.901 56.287 -0.041 0.000 1.077 20 K CB 0.552 33.029 32.500 -0.037 0.000 0.833 20 K HN 0.378 nan 8.250 nan 0.000 0.517 21 G N 1.753 110.558 108.800 0.008 0.000 2.144 21 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 21 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 21 G C -0.285 174.638 174.900 0.038 0.000 0.988 21 G CA -0.464 44.659 45.100 0.038 0.000 0.659 21 G HN 0.201 nan 8.290 nan 0.000 0.522 22 N N 0.563 119.280 118.700 0.027 0.000 2.498 22 N HA 0.493 5.233 4.740 -0.000 0.000 0.287 22 N C 0.352 175.893 175.510 0.051 0.000 1.097 22 N CA 0.146 53.212 53.050 0.026 0.000 0.973 22 N CB 1.324 39.816 38.487 0.009 0.000 1.153 22 N HN 0.151 nan 8.380 nan 0.000 0.472 23 T N 1.061 115.643 114.554 0.046 0.000 2.932 23 T HA 0.226 4.576 4.350 -0.000 0.000 0.312 23 T C 0.481 175.220 174.700 0.065 0.000 1.071 23 T CA -0.131 62.012 62.100 0.071 0.000 1.128 23 T CB 0.002 68.902 68.868 0.053 0.000 0.984 23 T HN 0.239 nan 8.240 nan 0.000 0.549 24 I N 5.072 125.696 120.570 0.090 0.000 2.287 24 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 24 I C -0.093 176.029 176.117 0.008 0.000 1.069 24 I CA -0.682 60.625 61.300 0.012 0.000 1.237 24 I CB 1.185 39.144 38.000 -0.069 0.000 1.418 24 I HN 0.273 nan 8.210 nan 0.000 0.481 25 V N 6.876 126.785 119.914 -0.008 0.000 2.370 25 V HA 0.276 4.396 4.120 -0.000 0.000 0.257 25 V C 1.058 177.143 176.094 -0.015 0.000 1.064 25 V CA -0.188 62.121 62.300 0.014 0.000 0.975 25 V CB 0.345 32.169 31.823 0.001 0.000 1.067 25 V HN 0.871 nan 8.190 nan 0.000 0.485 26 G N 3.283 112.097 108.800 0.024 0.000 2.532 26 G HA2 0.351 4.311 3.960 -0.000 0.000 0.291 26 G HA3 0.351 4.311 3.960 -0.000 0.000 0.291 26 G C 0.718 175.637 174.900 0.032 0.000 1.349 26 G CA -0.252 44.878 45.100 0.050 0.000 1.038 26 G HN 0.560 nan 8.290 nan 0.000 0.518 27 S N -0.787 114.934 115.700 0.036 0.000 2.556 27 S HA 0.249 4.718 4.470 -0.000 0.000 0.216 27 S C 1.259 175.872 174.600 0.022 0.000 0.970 27 S CA 0.117 58.328 58.200 0.019 0.000 0.912 27 S CB 0.193 63.399 63.200 0.011 0.000 0.790 27 S HN 0.862 nan 8.310 nan 0.000 0.504 28 G N 1.367 110.181 108.800 0.022 0.000 2.634 28 G HA2 0.325 4.285 3.960 -0.000 0.000 0.255 28 G HA3 0.325 4.285 3.960 -0.000 0.000 0.255 28 G C -0.074 174.836 174.900 0.018 0.000 1.205 28 G CA -0.356 44.755 45.100 0.019 0.000 0.884 28 G HN 0.265 nan 8.290 nan 0.000 0.549 29 S N -0.796 114.917 115.700 0.022 0.000 2.558 29 S HA 0.372 4.842 4.470 -0.000 0.000 0.293 29 S C 1.625 176.249 174.600 0.042 0.000 1.292 29 S CA 1.191 59.409 58.200 0.030 0.000 1.063 29 S CB -0.110 63.109 63.200 0.031 0.000 0.831 29 S HN 2.272 nan 8.310 nan 0.000 0.499 30 G N 3.018 111.856 108.800 0.063 0.000 2.155 30 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.257 30 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.257 30 G C 1.172 176.175 174.900 0.172 0.000 0.983 30 G CA 0.566 45.734 45.100 0.114 0.000 0.676 30 G HN 2.251 nan 8.290 nan 0.000 0.528 31 G N -1.376 107.485 108.800 0.100 0.000 2.147 31 G HA2 0.075 4.035 3.960 -0.000 0.000 0.244 31 G HA3 0.075 4.035 3.960 -0.000 0.000 0.244 31 G C 0.844 175.788 174.900 0.074 0.000 1.005 31 G CA 1.433 46.594 45.100 0.102 0.000 0.713 31 G HN 2.437 nan 8.290 nan 0.000 0.515 32 T N -1.701 112.812 114.554 -0.069 0.000 2.813 32 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 32 T C 0.732 175.414 174.700 -0.030 0.000 1.036 32 T CA 0.400 62.352 62.100 -0.247 0.000 1.044 32 T CB 1.121 69.811 68.868 -0.296 0.000 0.993 32 T HN 0.375 nan 8.240 nan 0.000 0.535 33 T N 1.958 116.535 114.554 0.039 0.000 2.867 33 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 33 T C 1.233 175.902 174.700 -0.052 0.000 0.989 33 T CA -0.324 61.828 62.100 0.088 0.000 1.159 33 T CB 0.883 69.842 68.868 0.151 0.000 0.928 33 T HN 0.766 nan 8.240 nan 0.000 0.538 34 K N 2.702 123.074 120.400 -0.048 0.000 2.057 34 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 34 K C -0.120 176.492 176.600 0.018 0.000 1.050 34 K CA 1.248 57.534 56.287 -0.001 0.000 0.935 34 K CB 0.053 32.568 32.500 0.025 0.000 0.715 34 K HN 0.678 nan 8.250 nan 0.000 0.439 35 Y N -1.682 118.418 120.300 -0.333 0.000 2.558 35 Y HA 0.376 4.926 4.550 0.000 0.000 0.333 35 Y C -1.596 173.956 175.900 -0.580 0.000 1.125 35 Y CA -1.367 56.565 58.100 -0.279 0.000 1.039 35 Y CB 1.185 39.543 38.460 -0.171 0.000 1.331 35 Y HN -0.161 nan 8.280 nan 0.000 0.456 36 F N 4.044 123.906 119.950 -0.147 0.000 2.532 36 F HA 0.778 5.305 4.527 0.000 0.000 0.321 36 F C -0.158 175.583 175.800 -0.098 0.000 1.089 36 F CA -0.707 57.196 58.000 -0.162 0.000 0.926 36 F CB 1.984 40.856 39.000 -0.214 0.000 1.168 36 F HN 0.243 nan 8.300 nan 0.000 0.459 37 R N 2.117 122.654 120.500 0.062 0.000 2.799 37 R HA 0.595 4.935 4.340 -0.000 0.000 0.270 37 R C -1.300 174.979 176.300 -0.035 0.000 1.010 37 R CA -1.050 55.048 56.100 -0.004 0.000 0.916 37 R CB 2.274 32.535 30.300 -0.065 0.000 1.228 37 R HN 0.618 nan 8.270 nan 0.000 0.469 38 I N -0.492 120.044 120.570 -0.056 0.000 6.579 38 I HA -0.136 4.034 4.170 -0.000 0.000 0.126 38 I C -2.397 173.785 176.117 0.108 0.000 1.827 38 I CA -0.258 61.063 61.300 0.035 0.000 2.040 38 I CB -2.273 35.716 38.000 -0.018 0.000 3.510 38 I HN 0.489 nan 8.210 nan 0.000 0.170 39 P HA 0.530 nan 4.420 nan 0.000 0.278 39 P C -0.357 177.052 177.300 0.180 0.000 1.238 39 P CA -0.091 63.093 63.100 0.141 0.000 0.794 39 P CB 2.139 33.895 31.700 0.095 0.000 0.955 40 A N 3.494 126.442 122.820 0.214 0.000 2.381 40 A HA 0.691 5.011 4.320 -0.000 0.000 0.299 40 A C -0.828 176.937 177.584 0.302 0.000 1.049 40 A CA -0.726 51.470 52.037 0.265 0.000 0.715 40 A CB 1.240 20.412 19.000 0.286 0.000 1.222 40 A HN 0.625 nan 8.150 nan 0.000 0.428 41 M N 2.404 122.161 119.600 0.261 0.000 2.395 41 M HA 0.666 5.146 4.480 -0.000 0.000 0.307 41 M C -1.879 174.584 176.300 0.273 0.000 1.091 41 M CA -0.212 55.233 55.300 0.241 0.000 0.919 41 M CB 1.619 34.353 32.600 0.223 0.000 1.662 41 M HN 0.659 nan 8.290 nan 0.000 0.440 42 c N 2.376 121.141 118.600 0.276 0.000 2.535 42 c HA 0.719 5.289 4.570 -0.000 0.000 0.319 42 c C -0.427 173.800 174.090 0.230 0.000 1.171 42 c CA -0.453 56.036 56.329 0.266 0.000 1.394 42 c CB 2.126 44.834 42.510 0.331 0.000 1.990 42 c HN 0.886 nan 8.230 nan 0.000 0.466 43 T N 2.517 117.192 114.554 0.201 0.000 2.823 43 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 43 T C 0.345 175.116 174.700 0.119 0.000 0.998 43 T CA -0.227 61.980 62.100 0.179 0.000 0.994 43 T CB 1.498 70.487 68.868 0.202 0.000 0.960 43 T HN 0.839 nan 8.240 nan 0.000 0.448 44 T N -0.892 113.721 114.554 0.098 0.000 2.862 44 T HA 0.301 4.651 4.350 -0.000 0.000 0.276 44 T C 1.786 176.508 174.700 0.037 0.000 0.974 44 T CA -0.158 61.983 62.100 0.069 0.000 0.966 44 T CB 0.802 69.708 68.868 0.064 0.000 1.072 44 T HN 0.486 nan 8.240 nan 0.000 0.538 45 S N -0.252 115.464 115.700 0.026 0.000 2.469 45 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 45 S C 1.450 176.053 174.600 0.004 0.000 0.998 45 S CA 0.374 58.579 58.200 0.008 0.000 0.957 45 S CB -0.572 62.633 63.200 0.010 0.000 0.764 45 S HN 0.741 nan 8.310 nan 0.000 0.514 46 K N 0.536 120.942 120.400 0.010 0.000 2.426 46 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 46 K C 1.398 178.000 176.600 0.004 0.000 1.028 46 K CA 0.465 56.754 56.287 0.003 0.000 1.047 46 K CB -0.143 32.358 32.500 0.001 0.000 0.821 46 K HN 0.577 nan 8.250 nan 0.000 0.513 47 G N 1.616 110.426 108.800 0.018 0.000 2.176 47 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.253 47 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.253 47 G C 0.246 175.175 174.900 0.048 0.000 0.979 47 G CA 0.270 45.393 45.100 0.039 0.000 0.641 47 G HN 0.277 nan 8.290 nan 0.000 0.530 48 T N 1.350 115.920 114.554 0.027 0.000 2.888 48 T HA 0.495 4.845 4.350 -0.000 0.000 0.301 48 T C 0.674 175.406 174.700 0.052 0.000 1.001 48 T CA 0.435 62.538 62.100 0.005 0.000 1.147 48 T CB 1.188 70.061 68.868 0.009 0.000 0.931 48 T HN 0.351 nan 8.240 nan 0.000 0.541 49 I N 3.145 123.720 120.570 0.009 0.000 2.354 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 49 I C -0.381 175.807 176.117 0.118 0.000 0.989 49 I CA -0.889 60.470 61.300 0.097 0.000 1.188 49 I CB 1.589 39.606 38.000 0.028 0.000 1.342 49 I HN 0.260 nan 8.210 nan 0.000 0.457 50 V N 7.136 127.115 119.914 0.108 0.000 2.448 50 V HA 0.422 4.541 4.120 -0.000 0.000 0.295 50 V C -0.209 175.781 176.094 -0.174 0.000 1.025 50 V CA -0.677 61.596 62.300 -0.044 0.000 0.859 50 V CB 2.011 33.800 31.823 -0.057 0.000 0.988 50 V HN 0.403 nan 8.190 nan 0.000 0.431 51 V N 5.562 125.299 119.914 -0.294 0.000 2.409 51 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 51 V C -0.585 175.305 176.094 -0.340 0.000 1.020 51 V CA -0.506 61.631 62.300 -0.270 0.000 0.848 51 V CB 1.370 32.983 31.823 -0.351 0.000 0.990 51 V HN 0.651 nan 8.190 nan 0.000 0.430 52 F N 2.767 122.755 119.950 0.062 0.000 2.397 52 F HA 0.870 5.397 4.527 -0.000 0.000 0.331 52 F C 0.547 176.367 175.800 0.035 0.000 1.090 52 F CA -0.373 57.637 58.000 0.016 0.000 1.065 52 F CB 1.758 40.713 39.000 -0.074 0.000 1.184 52 F HN 0.618 nan 8.300 nan 0.000 0.499 53 A N 0.940 123.823 122.820 0.104 0.000 2.604 53 A HA 0.528 4.848 4.320 -0.000 0.000 0.295 53 A C -1.792 175.698 177.584 -0.157 0.000 1.067 53 A CA -1.034 50.992 52.037 -0.018 0.000 0.683 53 A CB 0.936 19.922 19.000 -0.024 0.000 1.281 53 A HN 0.563 nan 8.150 nan 0.000 0.407 54 D N 1.759 122.073 120.400 -0.143 0.000 2.434 54 D HA 0.411 5.051 4.640 -0.000 0.000 0.252 54 D C 0.427 176.534 176.300 -0.321 0.000 1.185 54 D CA 1.077 54.933 54.000 -0.239 0.000 0.886 54 D CB 1.079 41.756 40.800 -0.204 0.000 1.148 54 D HN 0.755 nan 8.370 nan 0.000 0.483 55 A N 4.511 127.013 122.820 -0.531 0.000 2.650 55 A HA 0.215 4.535 4.320 -0.000 0.000 0.320 55 A C 0.328 177.359 177.584 -0.922 0.000 1.466 55 A CA -0.657 50.874 52.037 -0.843 0.000 1.099 55 A CB 0.024 18.491 19.000 -0.888 0.000 1.136 55 A HN 0.384 nan 8.150 nan 0.000 0.532 56 R N 2.532 122.625 120.500 -0.677 0.000 2.608 56 R HA 0.158 4.498 4.340 -0.000 0.000 0.277 56 R C 0.001 176.118 176.300 -0.305 0.000 1.341 56 R CA -0.501 55.351 56.100 -0.414 0.000 1.199 56 R CB 0.111 30.264 30.300 -0.246 0.000 1.156 56 R HN 0.728 nan 8.270 nan 0.000 0.558 57 H N 1.025 120.038 119.070 -0.095 0.000 2.421 57 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 57 H C 0.865 176.186 175.328 -0.011 0.000 1.087 57 H CA 1.273 57.307 56.048 -0.023 0.000 1.330 57 H CB 0.482 30.330 29.762 0.143 0.000 1.388 57 H HN 0.466 nan 8.280 nan 0.000 0.526 58 N N 0.044 118.812 118.700 0.113 0.000 2.510 58 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 58 N C 0.721 176.224 175.510 -0.011 0.000 1.051 58 N CA 0.991 54.068 53.050 0.046 0.000 0.877 58 N CB 1.192 39.706 38.487 0.046 0.000 1.183 58 N HN 0.398 nan 8.380 nan 0.000 0.443 59 T N -4.070 110.450 114.554 -0.055 0.000 2.802 59 T HA 0.587 4.937 4.350 -0.000 0.000 0.311 59 T C 0.139 174.703 174.700 -0.226 0.000 1.405 59 T CA -0.370 61.656 62.100 -0.124 0.000 1.016 59 T CB 1.444 70.240 68.868 -0.118 0.000 1.352 59 T HN -0.053 nan 8.240 nan 0.000 0.498 60 A N 1.131 123.691 122.820 -0.433 0.000 2.168 60 A HA 0.370 4.690 4.320 -0.000 0.000 0.215 60 A C 1.481 178.829 177.584 -0.394 0.000 1.152 60 A CA 0.772 52.406 52.037 -0.671 0.000 0.716 60 A CB -0.867 17.378 19.000 -1.258 0.000 0.794 60 A HN 1.124 nan 8.150 nan 0.000 0.465 61 S N -0.119 115.415 115.700 -0.277 0.000 2.558 61 S HA 0.036 4.506 4.470 -0.000 0.000 0.288 61 S C 0.717 175.198 174.600 -0.199 0.000 1.318 61 S CA -0.080 57.990 58.200 -0.217 0.000 1.056 61 S CB 0.293 63.397 63.200 -0.160 0.000 0.853 61 S HN 0.432 nan 8.310 nan 0.000 0.505 62 D N 2.174 122.454 120.400 -0.201 0.000 2.178 62 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 62 D C 0.465 176.654 176.300 -0.185 0.000 0.980 62 D CA 1.307 55.184 54.000 -0.206 0.000 0.842 62 D CB 0.001 40.664 40.800 -0.228 0.000 0.948 62 D HN 0.508 nan 8.370 nan 0.000 0.472 63 Q N 0.061 119.771 119.800 -0.150 0.000 2.810 63 Q HA 0.383 4.723 4.340 -0.000 0.000 0.236 63 Q C -0.589 175.372 176.000 -0.065 0.000 1.278 63 Q CA -0.391 55.346 55.803 -0.109 0.000 1.065 63 Q CB 0.694 29.380 28.738 -0.087 0.000 1.364 63 Q HN 0.124 nan 8.270 nan 0.000 0.570 64 S N -0.700 114.971 115.700 -0.048 0.000 2.727 64 S HA 0.567 5.037 4.470 -0.000 0.000 0.278 64 S C -1.319 173.321 174.600 0.068 0.000 1.186 64 S CA -1.009 57.196 58.200 0.008 0.000 0.836 64 S CB 0.433 63.614 63.200 -0.032 0.000 1.186 64 S HN 0.280 nan 8.310 nan 0.000 0.499 65 F N 1.581 121.508 119.950 -0.038 0.000 2.413 65 F HA 0.727 5.254 4.527 -0.000 0.000 0.359 65 F C -0.669 175.118 175.800 -0.022 0.000 1.122 65 F CA -0.586 57.416 58.000 0.003 0.000 1.160 65 F CB -0.028 38.997 39.000 0.043 0.000 1.146 65 F HN 0.473 nan 8.300 nan 0.000 0.514 66 I N 5.668 125.982 120.570 -0.427 0.000 2.619 66 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 66 I C -1.140 174.681 176.117 -0.493 0.000 1.100 66 I CA -0.857 60.185 61.300 -0.431 0.000 1.043 66 I CB 2.104 39.923 38.000 -0.301 0.000 1.239 66 I HN 0.391 nan 8.210 nan 0.000 0.420 67 D N 2.909 122.996 120.400 -0.521 0.000 2.374 67 D HA 0.382 5.022 4.640 -0.000 0.000 0.239 67 D C -0.673 175.339 176.300 -0.479 0.000 0.991 67 D CA -0.344 53.391 54.000 -0.443 0.000 0.960 67 D CB 2.443 43.040 40.800 -0.339 0.000 1.284 67 D HN 0.342 nan 8.370 nan 0.000 0.512 68 T N 0.783 115.064 114.554 -0.456 0.000 2.747 68 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 68 T C 0.206 174.653 174.700 -0.421 0.000 0.952 68 T CA -0.550 61.312 62.100 -0.396 0.000 0.983 68 T CB 0.708 69.359 68.868 -0.363 0.000 0.930 68 T HN 0.377 nan 8.240 nan 0.000 0.494 69 A N 3.031 125.586 122.820 -0.441 0.000 2.322 69 A HA 0.823 5.143 4.320 -0.000 0.000 0.269 69 A C 0.243 177.781 177.584 -0.077 0.000 1.094 69 A CA -0.746 51.038 52.037 -0.420 0.000 0.807 69 A CB 0.400 18.965 19.000 -0.724 0.000 1.047 69 A HN 0.998 nan 8.150 nan 0.000 0.487 70 A N 0.319 123.180 122.820 0.068 0.000 2.398 70 A HA 0.753 5.073 4.320 -0.000 0.000 0.301 70 A C -0.260 177.411 177.584 0.146 0.000 1.041 70 A CA 0.129 52.172 52.037 0.009 0.000 0.711 70 A CB 1.201 20.089 19.000 -0.187 0.000 1.240 70 A HN 2.220 nan 8.150 nan 0.000 0.420 71 A N 2.094 124.895 122.820 -0.031 0.000 2.331 71 A HA 0.827 5.147 4.320 -0.000 0.000 0.320 71 A C -0.135 177.490 177.584 0.068 0.000 1.138 71 A CA -0.631 51.332 52.037 -0.123 0.000 0.790 71 A CB 0.917 19.450 19.000 -0.777 0.000 1.206 71 A HN 0.922 nan 8.150 nan 0.000 0.470 72 R N 1.531 122.140 120.500 0.182 0.000 2.480 72 R HA 0.600 4.940 4.340 -0.000 0.000 0.306 72 R C -1.092 175.191 176.300 -0.028 0.000 0.958 72 R CA -0.044 56.123 56.100 0.112 0.000 0.861 72 R CB 1.556 31.894 30.300 0.063 0.000 1.171 72 R HN 0.699 nan 8.270 nan 0.000 0.445 73 S N 1.552 117.080 115.700 -0.288 0.000 2.502 73 S HA 0.268 4.738 4.470 -0.000 0.000 0.304 73 S C 0.291 174.639 174.600 -0.420 0.000 1.097 73 S CA -0.547 57.244 58.200 -0.681 0.000 1.045 73 S CB 1.513 63.726 63.200 -1.644 0.000 1.019 73 S HN 0.715 nan 8.310 nan 0.000 0.481 74 T N 0.053 114.408 114.554 -0.332 0.000 3.085 74 T HA 0.218 4.568 4.350 -0.000 0.000 0.264 74 T C 0.066 174.635 174.700 -0.218 0.000 1.019 74 T CA -0.088 61.884 62.100 -0.213 0.000 0.910 74 T CB -0.231 68.555 68.868 -0.136 0.000 1.059 74 T HN 0.610 nan 8.240 nan 0.000 0.542 75 D N 0.515 120.726 120.400 -0.316 0.000 2.670 75 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 75 D C 1.343 177.464 176.300 -0.299 0.000 1.286 75 D CA -0.365 53.475 54.000 -0.266 0.000 0.830 75 D CB -0.342 40.306 40.800 -0.253 0.000 1.065 75 D HN 0.359 nan 8.370 nan 0.000 0.486 76 G N -0.298 108.308 108.800 -0.322 0.000 2.147 76 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.244 76 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.244 76 G C 1.121 175.699 174.900 -0.537 0.000 1.005 76 G CA 0.280 45.209 45.100 -0.284 0.000 0.713 76 G HN 1.453 nan 8.290 nan 0.000 0.515 77 G N -1.225 107.011 108.800 -0.940 0.000 2.141 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 77 G C 1.022 175.386 174.900 -0.894 0.000 0.984 77 G CA 1.220 45.459 45.100 -1.435 0.000 0.660 77 G HN 0.910 nan 8.290 nan 0.000 0.525 78 K N -0.106 119.913 120.400 -0.635 0.000 2.076 78 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 78 K C 1.475 177.819 176.600 -0.427 0.000 1.051 78 K CA 1.551 57.613 56.287 -0.375 0.000 0.949 78 K CB 0.012 32.366 32.500 -0.243 0.000 0.726 78 K HN 0.660 nan 8.250 nan 0.000 0.443 79 T N -2.365 111.804 114.554 -0.640 0.000 2.906 79 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 79 T C -1.623 172.571 174.700 -0.843 0.000 1.075 79 T CA -0.973 60.814 62.100 -0.522 0.000 1.005 79 T CB 1.276 69.980 68.868 -0.274 0.000 1.136 79 T HN 0.162 nan 8.240 nan 0.000 0.498 80 W N 1.234 122.399 121.300 -0.225 0.000 2.957 80 W HA 0.521 5.181 4.660 0.000 0.000 0.336 80 W C -0.200 176.215 176.519 -0.174 0.000 1.087 80 W CA -0.734 56.460 57.345 -0.251 0.000 1.235 80 W CB 1.694 30.940 29.460 -0.358 0.000 1.399 80 W HN 0.736 nan 8.180 nan 0.000 0.480 81 N N 3.349 122.093 118.700 0.074 0.000 2.426 81 N HA 0.352 5.092 4.740 -0.000 0.000 0.275 81 N C -0.972 174.604 175.510 0.111 0.000 1.019 81 N CA -0.094 52.996 53.050 0.068 0.000 0.941 81 N CB 0.913 39.424 38.487 0.040 0.000 1.123 81 N HN 0.529 nan 8.380 nan 0.000 0.486 82 K N 2.288 122.769 120.400 0.135 0.000 2.259 82 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 82 K C -0.719 176.072 176.600 0.318 0.000 0.942 82 K CA -0.742 55.693 56.287 0.246 0.000 0.816 82 K CB 2.002 34.665 32.500 0.270 0.000 1.155 82 K HN 0.620 nan 8.250 nan 0.000 0.428 83 K N 0.420 121.056 120.400 0.393 0.000 2.571 83 K HA 0.422 4.742 4.320 -0.000 0.000 0.289 83 K C -1.079 175.619 176.600 0.164 0.000 1.028 83 K CA -0.981 55.511 56.287 0.341 0.000 0.895 83 K CB 0.722 33.353 32.500 0.219 0.000 1.534 83 K HN 0.180 nan 8.250 nan 0.000 0.421 84 I N 1.861 122.414 120.570 -0.027 0.000 2.352 84 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 84 I C 1.046 176.955 176.117 -0.346 0.000 1.036 84 I CA -0.147 60.909 61.300 -0.407 0.000 1.336 84 I CB 0.602 38.126 38.000 -0.793 0.000 1.407 84 I HN 0.998 nan 8.210 nan 0.000 0.497 85 A N 7.680 130.296 122.820 -0.341 0.000 1.943 85 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 85 A C 0.881 178.197 177.584 -0.447 0.000 1.181 85 A CA 0.834 52.701 52.037 -0.285 0.000 0.653 85 A CB 0.182 18.955 19.000 -0.379 0.000 0.833 85 A HN 0.626 nan 8.150 nan 0.000 0.451 86 I N -0.625 119.574 120.570 -0.618 0.000 2.512 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 86 I C -1.604 174.177 176.117 -0.561 0.000 1.069 86 I CA -0.696 60.188 61.300 -0.693 0.000 1.056 86 I CB 1.758 39.252 38.000 -0.843 0.000 1.229 86 I HN 0.104 nan 8.210 nan 0.000 0.429 87 Y N 4.036 124.198 120.300 -0.229 0.000 2.334 87 Y HA 0.261 4.811 4.550 -0.000 0.000 0.328 87 Y C 0.721 176.516 175.900 -0.177 0.000 1.130 87 Y CA -0.543 57.457 58.100 -0.167 0.000 1.163 87 Y CB 0.994 39.408 38.460 -0.076 0.000 1.207 87 Y HN 0.639 nan 8.280 nan 0.000 0.471 88 N N 0.317 118.972 118.700 -0.075 0.000 2.326 88 N HA -0.032 4.708 4.740 -0.000 0.000 0.239 88 N C -0.002 175.494 175.510 -0.024 0.000 1.301 88 N CA -0.111 52.867 53.050 -0.119 0.000 0.909 88 N CB 0.562 38.890 38.487 -0.265 0.000 1.156 88 N HN 0.499 nan 8.380 nan 0.000 0.462 89 D N -0.516 119.870 120.400 -0.023 0.000 2.348 89 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 89 D C 0.006 176.333 176.300 0.044 0.000 0.970 89 D CA 0.415 54.420 54.000 0.008 0.000 0.889 89 D CB -0.314 40.479 40.800 -0.011 0.000 0.912 89 D HN 0.586 nan 8.370 nan 0.000 0.524 90 R N -0.801 119.755 120.500 0.092 0.000 3.336 90 R HA -0.153 4.187 4.340 -0.000 0.000 0.260 90 R C 0.859 177.229 176.300 0.117 0.000 1.032 90 R CA -0.187 56.020 56.100 0.178 0.000 0.693 90 R CB -1.901 28.495 30.300 0.160 0.000 1.134 90 R HN 0.091 nan 8.270 nan 0.000 0.433 91 V N -0.401 119.574 119.914 0.102 0.000 2.426 91 V HA -0.020 4.100 4.120 -0.000 0.000 0.242 91 V C 1.019 177.161 176.094 0.080 0.000 1.036 91 V CA 1.423 63.765 62.300 0.070 0.000 1.044 91 V CB -0.083 31.771 31.823 0.052 0.000 0.688 91 V HN 0.454 nan 8.190 nan 0.000 0.462 92 N N -0.078 118.693 118.700 0.119 0.000 2.491 92 N HA 0.102 4.842 4.740 -0.000 0.000 0.274 92 N C 0.897 176.497 175.510 0.151 0.000 1.023 92 N CA 0.578 53.690 53.050 0.104 0.000 0.902 92 N CB 2.066 40.611 38.487 0.096 0.000 1.267 92 N HN 0.210 nan 8.380 nan 0.000 0.503 93 S N 2.946 118.662 115.700 0.026 0.000 2.507 93 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 93 S C 1.171 175.680 174.600 -0.153 0.000 0.988 93 S CA 0.706 58.803 58.200 -0.172 0.000 0.944 93 S CB 0.133 63.189 63.200 -0.241 0.000 0.762 93 S HN 0.389 nan 8.310 nan 0.000 0.526 94 K N 0.906 121.316 120.400 0.016 0.000 2.242 94 K HA 0.418 4.738 4.320 -0.000 0.000 0.200 94 K C 1.556 178.241 176.600 0.141 0.000 1.050 94 K CA 0.538 56.855 56.287 0.050 0.000 0.981 94 K CB -0.279 32.231 32.500 0.016 0.000 0.795 94 K HN 0.421 nan 8.250 nan 0.000 0.477 95 L N -0.043 121.281 121.223 0.168 0.000 2.878 95 L HA 0.219 4.559 4.340 -0.000 0.000 0.253 95 L C 0.160 177.114 176.870 0.139 0.000 1.135 95 L CA -0.108 54.808 54.840 0.128 0.000 0.943 95 L CB 0.630 42.736 42.059 0.079 0.000 1.307 95 L HN -0.203 nan 8.230 nan 0.000 0.545 96 S N 2.258 118.081 115.700 0.204 0.000 2.549 96 S HA 0.310 4.780 4.470 -0.000 0.000 0.286 96 S C -0.037 174.520 174.600 -0.071 0.000 1.314 96 S CA -0.032 58.224 58.200 0.093 0.000 1.062 96 S CB 0.191 63.464 63.200 0.122 0.000 0.865 96 S HN 0.327 nan 8.310 nan 0.000 0.498 97 R N -0.016 120.450 120.500 -0.057 0.000 2.594 97 R HA 0.598 4.938 4.340 -0.000 0.000 0.265 97 R C -1.755 174.501 176.300 -0.074 0.000 1.070 97 R CA -1.016 55.019 56.100 -0.107 0.000 0.909 97 R CB 0.633 30.913 30.300 -0.034 0.000 1.243 97 R HN 0.381 nan 8.270 nan 0.000 0.455 98 V N 0.670 120.489 119.914 -0.159 0.000 2.487 98 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 98 V C -0.077 175.918 176.094 -0.165 0.000 1.028 98 V CA -0.815 61.385 62.300 -0.168 0.000 0.860 98 V CB 1.321 33.001 31.823 -0.239 0.000 0.991 98 V HN 0.992 nan 8.190 nan 0.000 0.427 99 M N 1.625 121.162 119.600 -0.105 0.000 2.682 99 M HA 0.667 5.147 4.480 -0.000 0.000 0.272 99 M C -1.492 174.761 176.300 -0.078 0.000 1.232 99 M CA -0.441 54.802 55.300 -0.094 0.000 0.849 99 M CB 2.473 35.035 32.600 -0.063 0.000 1.695 99 M HN 0.624 nan 8.290 nan 0.000 0.481 100 D N 0.205 120.554 120.400 -0.086 0.000 2.778 100 D HA -0.063 4.577 4.640 -0.000 0.000 0.246 100 D C -2.557 173.708 176.300 -0.057 0.000 1.107 100 D CA 0.507 54.474 54.000 -0.054 0.000 0.732 100 D CB -1.182 39.582 40.800 -0.060 0.000 1.055 100 D HN 0.589 nan 8.370 nan 0.000 0.429 101 P HA 0.158 nan 4.420 nan 0.000 0.271 101 P C -0.271 177.018 177.300 -0.018 0.000 1.218 101 P CA 0.207 63.247 63.100 -0.100 0.000 0.780 101 P CB 1.001 32.634 31.700 -0.112 0.000 0.901 102 T N 1.922 116.450 114.554 -0.042 0.000 2.879 102 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 102 T C -0.040 174.780 174.700 0.200 0.000 0.993 102 T CA -0.387 61.783 62.100 0.117 0.000 0.975 102 T CB 0.543 69.511 68.868 0.167 0.000 0.981 102 T HN 0.636 nan 8.240 nan 0.000 0.439 103 c N 2.653 121.406 118.600 0.254 0.000 2.562 103 c HA 0.934 5.504 4.570 -0.000 0.000 0.332 103 c C -0.588 173.659 174.090 0.261 0.000 1.201 103 c CA -1.039 55.449 56.329 0.265 0.000 1.803 103 c CB -0.281 42.410 42.510 0.301 0.000 2.328 103 c HN 0.907 nan 8.230 nan 0.000 0.500 104 I N 1.757 122.447 120.570 0.200 0.000 2.582 104 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 104 I C -0.617 175.594 176.117 0.158 0.000 1.066 104 I CA -0.676 60.675 61.300 0.084 0.000 1.053 104 I CB 1.958 39.881 38.000 -0.128 0.000 1.241 104 I HN 0.668 nan 8.210 nan 0.000 0.421 105 V N 5.829 125.829 119.914 0.143 0.000 2.398 105 V HA 0.919 5.039 4.120 -0.000 0.000 0.286 105 V C -0.334 175.815 176.094 0.093 0.000 1.026 105 V CA 0.060 62.443 62.300 0.139 0.000 0.868 105 V CB 1.273 33.184 31.823 0.146 0.000 0.982 105 V HN 0.896 nan 8.190 nan 0.000 0.443 106 A N 5.256 128.126 122.820 0.084 0.000 2.606 106 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 106 A C -1.149 176.466 177.584 0.051 0.000 1.082 106 A CA -0.845 51.228 52.037 0.059 0.000 0.685 106 A CB 1.623 20.654 19.000 0.053 0.000 1.284 106 A HN 0.698 nan 8.150 nan 0.000 0.408 107 N N 1.371 120.093 118.700 0.037 0.000 2.462 107 N HA 0.407 5.147 4.740 -0.000 0.000 0.242 107 N C -1.022 174.500 175.510 0.021 0.000 1.010 107 N CA 0.082 53.148 53.050 0.028 0.000 0.939 107 N CB 0.650 39.150 38.487 0.021 0.000 1.127 107 N HN 0.535 nan 8.380 nan 0.000 0.509 108 I N 2.169 122.753 120.570 0.023 0.000 2.307 108 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 108 I C 0.349 176.470 176.117 0.006 0.000 1.054 108 I CA -0.312 60.995 61.300 0.013 0.000 1.218 108 I CB 0.241 38.256 38.000 0.024 0.000 1.398 108 I HN 0.371 nan 8.210 nan 0.000 0.475 109 Q N 4.563 124.362 119.800 -0.002 0.000 2.451 109 Q HA -0.269 4.071 4.340 -0.000 0.000 0.305 109 Q C 1.123 177.124 176.000 0.002 0.000 1.345 109 Q CA 0.666 56.467 55.803 -0.003 0.000 0.854 109 Q CB -1.356 27.378 28.738 -0.007 0.000 1.162 109 Q HN 1.220 nan 8.270 nan 0.000 0.440 110 G N -0.376 108.427 108.800 0.004 0.000 2.241 110 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.244 110 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.244 110 G C 0.106 175.012 174.900 0.010 0.000 0.998 110 G CA 0.220 45.323 45.100 0.006 0.000 0.621 110 G HN 0.325 nan 8.290 nan 0.000 0.519 111 R N 1.691 122.198 120.500 0.012 0.000 2.207 111 R HA 0.551 4.891 4.340 -0.000 0.000 0.334 111 R C 0.157 176.471 176.300 0.023 0.000 1.013 111 R CA -0.497 55.612 56.100 0.015 0.000 0.858 111 R CB 0.482 30.791 30.300 0.015 0.000 1.094 111 R HN 0.413 nan 8.270 nan 0.000 0.457 112 E N 2.558 122.772 120.200 0.023 0.000 2.366 112 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 112 E C -0.929 175.694 176.600 0.040 0.000 1.015 112 E CA 0.328 56.748 56.400 0.033 0.000 0.906 112 E CB 0.582 30.299 29.700 0.030 0.000 0.979 112 E HN 0.572 nan 8.360 nan 0.000 0.443 113 T N 5.147 119.738 114.554 0.062 0.000 2.916 113 T HA 0.417 4.767 4.350 -0.000 0.000 0.298 113 T C -0.306 174.472 174.700 0.131 0.000 1.031 113 T CA -0.603 61.545 62.100 0.080 0.000 0.993 113 T CB 0.751 69.672 68.868 0.089 0.000 1.045 113 T HN 0.375 nan 8.240 nan 0.000 0.454 114 I N 3.330 124.002 120.570 0.170 0.000 2.312 114 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 114 I C -0.421 175.924 176.117 0.380 0.000 1.008 114 I CA -0.695 60.790 61.300 0.308 0.000 1.226 114 I CB 0.939 39.208 38.000 0.449 0.000 1.371 114 I HN 0.317 nan 8.210 nan 0.000 0.468 115 L N 6.959 128.386 121.223 0.341 0.000 2.325 115 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 115 L C -0.442 176.602 176.870 0.289 0.000 1.054 115 L CA -0.807 54.250 54.840 0.363 0.000 0.804 115 L CB 2.045 44.347 42.059 0.406 0.000 1.200 115 L HN 0.344 nan 8.230 nan 0.000 0.436 116 V N 4.916 124.911 119.914 0.135 0.000 2.686 116 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 116 V C -0.975 175.017 176.094 -0.170 0.000 1.065 116 V CA -0.403 61.761 62.300 -0.227 0.000 0.894 116 V CB 2.087 33.312 31.823 -0.996 0.000 1.004 116 V HN 0.808 nan 8.190 nan 0.000 0.424 117 M N 7.852 127.282 119.600 -0.284 0.000 2.321 117 M HA 0.808 5.288 4.480 -0.000 0.000 0.315 117 M C -1.530 174.561 176.300 -0.349 0.000 1.052 117 M CA -0.578 54.473 55.300 -0.414 0.000 0.936 117 M CB 1.656 33.713 32.600 -0.906 0.000 1.639 117 M HN 0.717 nan 8.290 nan 0.000 0.433 118 V N 1.935 121.671 119.914 -0.297 0.000 2.925 118 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 118 V C -0.049 175.885 176.094 -0.267 0.000 1.104 118 V CA -0.678 61.471 62.300 -0.252 0.000 0.954 118 V CB 1.274 32.944 31.823 -0.254 0.000 1.022 118 V HN 0.904 nan 8.190 nan 0.000 0.427 119 G N 1.339 110.010 108.800 -0.214 0.000 2.539 119 G HA2 0.550 4.510 3.960 -0.000 0.000 0.258 119 G HA3 0.550 4.510 3.960 -0.000 0.000 0.258 119 G C -0.726 173.914 174.900 -0.433 0.000 1.202 119 G CA -0.540 44.332 45.100 -0.380 0.000 0.851 119 G HN 1.064 nan 8.290 nan 0.000 0.556 120 K N 0.278 120.184 120.400 -0.822 0.000 2.482 120 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 120 K C -1.391 174.807 176.600 -0.670 0.000 0.936 120 K CA -0.867 55.112 56.287 -0.514 0.000 0.791 120 K CB 1.663 33.902 32.500 -0.435 0.000 1.213 120 K HN 0.583 nan 8.250 nan 0.000 0.428 121 W N 2.419 123.656 121.300 -0.106 0.000 2.975 121 W HA 0.359 5.019 4.660 -0.000 0.000 0.342 121 W C 0.207 176.686 176.519 -0.066 0.000 1.168 121 W CA -0.704 56.601 57.345 -0.067 0.000 1.141 121 W CB 1.882 31.316 29.460 -0.044 0.000 1.445 121 W HN 0.653 nan 8.180 nan 0.000 0.560 122 N N -0.192 118.618 118.700 0.183 0.000 2.979 122 N HA -0.028 4.712 4.740 -0.000 0.000 0.247 122 N C 0.700 176.270 175.510 0.100 0.000 1.012 122 N CA 0.312 53.425 53.050 0.105 0.000 1.061 122 N CB 0.047 38.566 38.487 0.053 0.000 1.677 122 N HN 0.335 nan 8.380 nan 0.000 0.558 123 N N 1.178 119.928 118.700 0.083 0.000 2.254 123 N HA 0.101 4.841 4.740 -0.000 0.000 0.190 123 N C -0.502 175.040 175.510 0.054 0.000 1.107 123 N CA 0.048 53.137 53.050 0.064 0.000 0.869 123 N CB 0.156 38.676 38.487 0.054 0.000 0.983 123 N HN 0.153 nan 8.380 nan 0.000 0.487 124 N N 2.152 120.867 118.700 0.026 0.000 2.468 124 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 124 N C 0.647 176.186 175.510 0.048 0.000 1.199 124 N CA 0.216 53.245 53.050 -0.035 0.000 0.928 124 N CB 0.756 39.054 38.487 -0.316 0.000 1.059 124 N HN 0.237 nan 8.380 nan 0.000 0.467 125 D N 0.596 121.076 120.400 0.133 0.000 2.349 125 D HA 0.027 4.667 4.640 -0.000 0.000 0.214 125 D C -0.203 176.145 176.300 0.080 0.000 1.063 125 D CA 0.522 54.571 54.000 0.083 0.000 0.847 125 D CB 0.346 41.188 40.800 0.068 0.000 0.933 125 D HN 0.303 nan 8.370 nan 0.000 0.513 126 K N -0.707 119.798 120.400 0.176 0.000 2.352 126 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 126 K C -0.170 176.503 176.600 0.121 0.000 1.017 126 K CA -0.845 55.513 56.287 0.118 0.000 0.851 126 K CB 1.798 34.321 32.500 0.039 0.000 1.261 126 K HN -0.182 nan 8.250 nan 0.000 0.451 127 T N 0.527 115.104 114.554 0.039 0.000 2.855 127 T HA -0.016 4.334 4.350 -0.000 0.000 0.314 127 T C 1.147 175.977 174.700 0.217 0.000 1.077 127 T CA -0.023 62.100 62.100 0.039 0.000 1.095 127 T CB 0.206 69.107 68.868 0.056 0.000 0.987 127 T HN 0.684 nan 8.240 nan 0.000 0.546 128 W N 2.726 123.947 121.300 -0.132 0.000 2.392 128 W HA 0.148 4.808 4.660 -0.000 0.000 0.279 128 W C 1.657 178.239 176.519 0.105 0.000 1.225 128 W CA 0.835 58.195 57.345 0.025 0.000 1.233 128 W CB -1.781 27.683 29.460 0.007 0.000 1.122 128 W HN 0.761 nan 8.180 nan 0.000 0.561 129 G N 0.917 109.685 108.800 -0.052 0.000 2.559 129 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.216 129 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.216 129 G C 1.692 176.503 174.900 -0.148 0.000 1.126 129 G CA 1.082 46.046 45.100 -0.227 0.000 0.778 129 G HN 0.421 nan 8.290 nan 0.000 0.543 130 A N -0.490 122.250 122.820 -0.134 0.000 2.238 130 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 130 A C 0.114 177.374 177.584 -0.541 0.000 1.177 130 A CA 0.029 51.846 52.037 -0.367 0.000 0.804 130 A CB -0.131 18.552 19.000 -0.528 0.000 0.823 130 A HN 0.332 nan 8.150 nan 0.000 0.482 131 Y N -0.542 119.736 120.300 -0.036 0.000 2.805 131 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 131 Y C 0.906 176.773 175.900 -0.056 0.000 1.012 131 Y CA -0.563 57.532 58.100 -0.009 0.000 1.262 131 Y CB 0.932 39.434 38.460 0.071 0.000 1.100 131 Y HN 0.132 nan 8.280 nan 0.000 0.559 132 R N -0.159 120.341 120.500 0.001 0.000 2.508 132 R HA 0.112 4.452 4.340 -0.000 0.000 0.300 132 R C 0.060 176.336 176.300 -0.040 0.000 0.970 132 R CA 0.063 56.130 56.100 -0.055 0.000 1.102 132 R CB 0.578 30.812 30.300 -0.109 0.000 1.246 132 R HN 0.477 nan 8.270 nan 0.000 0.539 133 D N 0.976 121.376 120.400 -0.000 0.000 2.323 133 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 133 D C 0.243 176.545 176.300 0.004 0.000 0.973 133 D CA 1.121 55.120 54.000 -0.002 0.000 0.874 133 D CB 0.466 41.275 40.800 0.016 0.000 0.930 133 D HN 0.042 nan 8.370 nan 0.000 0.521 134 K N -0.093 120.316 120.400 0.015 0.000 2.340 134 K HA 0.707 5.027 4.320 -0.000 0.000 0.244 134 K C -1.053 175.533 176.600 -0.023 0.000 0.973 134 K CA -0.853 55.441 56.287 0.013 0.000 0.828 134 K CB 2.829 35.358 32.500 0.049 0.000 1.226 134 K HN -0.240 nan 8.250 nan 0.000 0.437 135 A N 3.440 126.245 122.820 -0.025 0.000 2.802 135 A HA 0.389 4.709 4.320 -0.000 0.000 0.344 135 A C -2.384 175.176 177.584 -0.040 0.000 1.215 135 A CA -1.210 50.792 52.037 -0.058 0.000 0.821 135 A CB 0.038 19.008 19.000 -0.050 0.000 1.099 135 A HN 0.348 nan 8.150 nan 0.000 0.479 136 P HA 0.353 nan 4.420 nan 0.000 0.289 136 P C -0.777 176.545 177.300 0.035 0.000 1.300 136 P CA -0.498 62.538 63.100 -0.106 0.000 0.828 136 P CB 0.831 32.391 31.700 -0.234 0.000 1.235 137 D N -0.270 120.155 120.400 0.042 0.000 2.493 137 D HA -0.033 4.607 4.640 -0.000 0.000 0.240 137 D C 1.243 177.680 176.300 0.228 0.000 1.142 137 D CA 0.568 54.655 54.000 0.145 0.000 0.872 137 D CB 0.508 41.418 40.800 0.182 0.000 1.173 137 D HN 0.319 nan 8.370 nan 0.000 0.467 138 T N 0.466 115.119 114.554 0.165 0.000 2.962 138 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 138 T C 1.377 176.150 174.700 0.121 0.000 1.088 138 T CA 1.145 63.334 62.100 0.149 0.000 1.127 138 T CB -0.078 68.849 68.868 0.098 0.000 0.883 138 T HN 0.399 nan 8.240 nan 0.000 0.493 139 D N -0.233 120.237 120.400 0.116 0.000 2.347 139 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 139 D C 0.120 176.441 176.300 0.034 0.000 0.985 139 D CA -0.242 53.809 54.000 0.085 0.000 0.879 139 D CB 0.045 40.900 40.800 0.093 0.000 0.919 139 D HN 0.645 nan 8.370 nan 0.000 0.526 140 W N 0.904 122.104 121.300 -0.167 0.000 2.381 140 W HA 0.481 5.141 4.660 -0.000 0.000 0.329 140 W C -0.498 175.830 176.519 -0.318 0.000 1.157 140 W CA -0.430 56.633 57.345 -0.468 0.000 1.240 140 W CB 0.846 30.170 29.460 -0.228 0.000 1.199 140 W HN -0.270 nan 8.180 nan 0.000 0.579 141 D N 2.781 122.237 120.400 -1.573 0.000 2.596 141 D HA 0.397 5.037 4.640 -0.000 0.000 0.262 141 D C -2.199 173.036 176.300 -1.774 0.000 1.210 141 D CA -0.656 52.332 54.000 -1.687 0.000 0.873 141 D CB 1.967 42.295 40.800 -0.787 0.000 1.408 141 D HN 0.346 nan 8.370 nan 0.000 0.441 142 L N 2.323 122.835 121.223 -1.185 0.000 2.457 142 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 142 L C -1.161 175.453 176.870 -0.425 0.000 0.979 142 L CA -0.681 53.784 54.840 -0.624 0.000 0.857 142 L CB 1.078 42.956 42.059 -0.301 0.000 1.213 142 L HN 0.251 nan 8.230 nan 0.000 0.418 143 V N 2.627 122.343 119.914 -0.331 0.000 2.769 143 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 143 V C -1.067 174.957 176.094 -0.116 0.000 1.058 143 V CA -0.815 61.374 62.300 -0.184 0.000 0.952 143 V CB 1.938 33.722 31.823 -0.065 0.000 1.019 143 V HN 0.701 nan 8.190 nan 0.000 0.445 144 L N 3.817 125.010 121.223 -0.051 0.000 2.409 144 L HA 0.751 5.091 4.340 -0.000 0.000 0.272 144 L C -1.461 175.461 176.870 0.085 0.000 0.980 144 L CA -0.205 54.636 54.840 0.001 0.000 0.826 144 L CB 1.703 43.733 42.059 -0.048 0.000 1.268 144 L HN 0.766 nan 8.230 nan 0.000 0.407 145 Y N 3.252 123.564 120.300 0.020 0.000 2.562 145 Y HA 0.713 5.263 4.550 -0.000 0.000 0.343 145 Y C -0.343 175.713 175.900 0.259 0.000 1.025 145 Y CA -0.740 57.440 58.100 0.133 0.000 1.082 145 Y CB 1.986 40.520 38.460 0.123 0.000 1.264 145 Y HN 0.572 nan 8.280 nan 0.000 0.478 146 K N -0.336 120.312 120.400 0.413 0.000 2.477 146 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 146 K C -1.417 175.245 176.600 0.103 0.000 0.952 146 K CA -0.936 55.538 56.287 0.310 0.000 0.826 146 K CB 2.376 34.983 32.500 0.178 0.000 1.331 146 K HN 0.479 nan 8.250 nan 0.000 0.437 147 S N 0.332 115.945 115.700 -0.145 0.000 2.532 147 S HA 0.315 4.785 4.470 -0.000 0.000 0.299 147 S C -0.130 174.375 174.600 -0.158 0.000 1.105 147 S CA -0.427 57.515 58.200 -0.431 0.000 1.018 147 S CB 1.230 63.787 63.200 -1.073 0.000 1.021 147 S HN 0.741 nan 8.310 nan 0.000 0.483 148 T N 0.026 114.514 114.554 -0.110 0.000 3.132 148 T HA 0.229 4.579 4.350 -0.000 0.000 0.274 148 T C -0.002 174.669 174.700 -0.048 0.000 1.011 148 T CA -0.156 61.916 62.100 -0.047 0.000 0.899 148 T CB -0.215 68.642 68.868 -0.017 0.000 1.089 148 T HN 0.596 nan 8.240 nan 0.000 0.543 149 D N 0.499 120.850 120.400 -0.082 0.000 2.772 149 D HA 0.213 4.852 4.640 -0.000 0.000 0.272 149 D C 0.125 176.393 176.300 -0.053 0.000 1.314 149 D CA -0.544 53.422 54.000 -0.056 0.000 0.835 149 D CB -0.369 40.402 40.800 -0.048 0.000 1.080 149 D HN 0.172 nan 8.370 nan 0.000 0.482 150 D N -0.250 120.124 120.400 -0.044 0.000 2.907 150 D HA -0.141 4.499 4.640 -0.000 0.000 0.226 150 D C 1.232 177.529 176.300 -0.006 0.000 1.141 150 D CA 1.772 55.765 54.000 -0.012 0.000 0.779 150 D CB -1.273 39.526 40.800 -0.003 0.000 1.095 150 D HN 0.693 nan 8.370 nan 0.000 0.430 151 G N -2.548 106.210 108.800 -0.071 0.000 2.157 151 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 151 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 151 G C 1.170 176.087 174.900 0.030 0.000 0.979 151 G CA 0.447 45.539 45.100 -0.012 0.000 0.650 151 G HN 0.744 nan 8.290 nan 0.000 0.529 152 V N 0.812 120.708 119.914 -0.031 0.000 2.407 152 V HA 0.180 4.300 4.120 -0.000 0.000 0.245 152 V C 1.749 177.879 176.094 0.060 0.000 1.041 152 V CA 2.533 64.853 62.300 0.033 0.000 1.040 152 V CB -0.132 31.699 31.823 0.014 0.000 0.671 152 V HN 1.132 nan 8.190 nan 0.000 0.455 153 T N -2.110 112.413 114.554 -0.053 0.000 2.893 153 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 153 T C -1.202 173.392 174.700 -0.177 0.000 1.028 153 T CA -0.469 61.644 62.100 0.023 0.000 0.995 153 T CB 2.014 70.913 68.868 0.052 0.000 1.051 153 T HN -0.062 nan 8.240 nan 0.000 0.470 154 F N 0.948 121.001 119.950 0.172 0.000 2.532 154 F HA 0.724 5.251 4.527 -0.000 0.000 0.321 154 F C 0.441 176.398 175.800 0.262 0.000 1.089 154 F CA -0.545 57.592 58.000 0.229 0.000 0.926 154 F CB 2.701 41.858 39.000 0.262 0.000 1.168 154 F HN 0.704 nan 8.300 nan 0.000 0.459 155 S N 1.594 117.512 115.700 0.363 0.000 2.548 155 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 155 S C -0.896 173.657 174.600 -0.078 0.000 1.098 155 S CA -1.114 57.197 58.200 0.186 0.000 0.930 155 S CB 2.108 65.351 63.200 0.072 0.000 1.070 155 S HN 0.521 nan 8.310 nan 0.000 0.480 156 K N 1.660 121.772 120.400 -0.480 0.000 2.382 156 K HA 0.280 4.600 4.320 -0.000 0.000 0.275 156 K C -0.967 175.416 176.600 -0.362 0.000 1.009 156 K CA -0.079 55.649 56.287 -0.932 0.000 0.970 156 K CB 0.307 32.351 32.500 -0.760 0.000 0.934 156 K HN 0.403 nan 8.250 nan 0.000 0.479 157 V N 4.784 124.533 119.914 -0.275 0.000 2.394 157 V HA 0.122 4.242 4.120 -0.000 0.000 0.282 157 V C -0.206 175.845 176.094 -0.072 0.000 1.031 157 V CA -0.751 61.502 62.300 -0.079 0.000 0.881 157 V CB 1.414 33.265 31.823 0.047 0.000 0.982 157 V HN 0.746 nan 8.190 nan 0.000 0.451 158 E N 3.745 123.923 120.200 -0.037 0.000 2.217 158 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 158 E C 0.350 176.975 176.600 0.042 0.000 1.068 158 E CA 0.026 56.414 56.400 -0.021 0.000 0.882 158 E CB 1.417 31.104 29.700 -0.021 0.000 1.039 158 E HN 0.905 nan 8.360 nan 0.000 0.418 159 T N -0.533 114.053 114.554 0.053 0.000 2.883 159 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 159 T C 0.598 175.365 174.700 0.112 0.000 1.041 159 T CA -0.931 61.254 62.100 0.143 0.000 1.007 159 T CB 0.975 69.945 68.868 0.170 0.000 1.220 159 T HN 0.305 nan 8.240 nan 0.000 0.552 160 N N -0.073 118.729 118.700 0.170 0.000 2.279 160 N HA 0.156 4.896 4.740 -0.000 0.000 0.226 160 N C 1.090 176.682 175.510 0.137 0.000 1.126 160 N CA -0.305 52.825 53.050 0.135 0.000 0.846 160 N CB -0.621 37.940 38.487 0.123 0.000 1.050 160 N HN 0.703 nan 8.380 nan 0.000 0.502 161 I N 0.190 120.821 120.570 0.102 0.000 2.252 161 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 161 I C 2.560 178.743 176.117 0.111 0.000 1.102 161 I CA 1.020 62.351 61.300 0.052 0.000 1.385 161 I CB -0.422 37.509 38.000 -0.114 0.000 1.064 161 I HN 0.302 nan 8.210 nan 0.000 0.414 162 H N 0.816 119.895 119.070 0.016 0.000 2.353 162 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 162 H C 1.728 177.125 175.328 0.114 0.000 1.090 162 H CA 2.307 58.404 56.048 0.081 0.000 1.327 162 H CB -0.032 29.704 29.762 -0.043 0.000 1.383 162 H HN 0.344 nan 8.280 nan 0.000 0.508 163 D N 0.391 120.912 120.400 0.201 0.000 2.097 163 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 163 D C 2.540 178.887 176.300 0.079 0.000 0.989 163 D CA 1.879 55.962 54.000 0.139 0.000 0.827 163 D CB -0.335 40.534 40.800 0.115 0.000 0.966 163 D HN 0.622 nan 8.370 nan 0.000 0.456 164 I N -2.144 118.471 120.570 0.075 0.000 2.394 164 I HA -0.128 4.041 4.170 -0.000 0.000 0.251 164 I C 1.890 178.021 176.117 0.023 0.000 1.136 164 I CA 0.616 61.944 61.300 0.047 0.000 1.425 164 I CB -0.413 37.618 38.000 0.052 0.000 1.079 164 I HN -0.092 nan 8.210 nan 0.000 0.425 165 V N 1.941 121.867 119.914 0.020 0.000 2.307 165 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 165 V C 2.712 178.768 176.094 -0.064 0.000 1.045 165 V CA 2.671 64.950 62.300 -0.035 0.000 1.024 165 V CB -1.092 30.706 31.823 -0.040 0.000 0.651 165 V HN 0.520 nan 8.190 nan 0.000 0.449 166 T N -0.362 114.160 114.554 -0.054 0.000 2.708 166 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 166 T C 1.942 176.641 174.700 -0.002 0.000 1.037 166 T CA 1.591 63.676 62.100 -0.025 0.000 1.146 166 T CB -0.234 68.652 68.868 0.031 0.000 0.865 166 T HN 0.439 nan 8.240 nan 0.000 0.435 167 K N 1.207 121.615 120.400 0.013 0.000 2.097 167 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 167 K C 2.421 179.026 176.600 0.009 0.000 1.049 167 K CA 1.064 57.361 56.287 0.017 0.000 0.933 167 K CB -0.187 32.327 32.500 0.024 0.000 0.717 167 K HN 0.243 nan 8.250 nan 0.000 0.442 168 N N 0.456 119.158 118.700 0.003 0.000 2.104 168 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 168 N C 1.379 176.893 175.510 0.007 0.000 1.024 168 N CA 1.974 55.031 53.050 0.011 0.000 0.853 168 N CB 0.024 38.520 38.487 0.015 0.000 1.008 168 N HN 0.328 nan 8.380 nan 0.000 0.424 169 G N -0.953 107.838 108.800 -0.015 0.000 2.179 169 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 169 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 169 G C 0.710 175.585 174.900 -0.042 0.000 0.977 169 G CA 1.352 46.438 45.100 -0.024 0.000 0.641 169 G HN 0.719 nan 8.290 nan 0.000 0.533 170 T N -1.794 112.733 114.554 -0.046 0.000 3.200 170 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 170 T C 0.354 174.978 174.700 -0.127 0.000 1.009 170 T CA -0.041 62.011 62.100 -0.081 0.000 0.907 170 T CB 0.060 68.884 68.868 -0.074 0.000 1.120 170 T HN 0.480 nan 8.240 nan 0.000 0.534 171 I N 1.323 121.811 120.570 -0.137 0.000 2.418 171 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 171 I C 0.815 176.765 176.117 -0.277 0.000 1.008 171 I CA -0.719 60.457 61.300 -0.207 0.000 1.104 171 I CB 2.269 40.154 38.000 -0.192 0.000 1.264 171 I HN 0.004 nan 8.210 nan 0.000 0.438 172 S N 4.014 119.534 115.700 -0.300 0.000 2.425 172 S HA 0.331 4.801 4.470 -0.000 0.000 0.225 172 S C 0.534 174.830 174.600 -0.506 0.000 1.024 172 S CA 0.482 58.507 58.200 -0.293 0.000 0.951 172 S CB 0.262 63.348 63.200 -0.189 0.000 0.796 172 S HN 0.784 nan 8.310 nan 0.000 0.498 173 A N 0.384 122.821 122.820 -0.639 0.000 2.605 173 A HA 0.764 5.084 4.320 -0.000 0.000 0.294 173 A C -1.301 176.000 177.584 -0.470 0.000 1.062 173 A CA -0.584 50.842 52.037 -1.019 0.000 0.682 173 A CB 1.173 20.009 19.000 -0.274 0.000 1.278 173 A HN 0.222 nan 8.150 nan 0.000 0.410 174 M N 1.470 120.923 119.600 -0.244 0.000 2.484 174 M HA 0.772 5.252 4.480 -0.000 0.000 0.289 174 M C -2.254 174.340 176.300 0.491 0.000 1.206 174 M CA -0.548 54.912 55.300 0.267 0.000 0.892 174 M CB 1.813 34.482 32.600 0.114 0.000 1.712 174 M HN 0.719 nan 8.290 nan 0.000 0.462 175 L N 1.711 123.143 121.223 0.348 0.000 2.350 175 L HA 0.775 5.115 4.340 -0.000 0.000 0.260 175 L C 0.394 177.302 176.870 0.064 0.000 1.015 175 L CA -1.066 53.851 54.840 0.129 0.000 0.821 175 L CB 2.319 44.343 42.059 -0.059 0.000 1.370 175 L HN 0.865 nan 8.230 nan 0.000 0.416 176 G N -0.310 108.458 108.800 -0.053 0.000 2.664 176 G HA2 0.275 4.235 3.960 -0.000 0.000 0.242 176 G HA3 0.275 4.235 3.960 -0.000 0.000 0.242 176 G C 0.909 175.851 174.900 0.071 0.000 1.225 176 G CA 0.217 45.301 45.100 -0.025 0.000 0.849 176 G HN 0.872 nan 8.290 nan 0.000 0.581 177 G N -1.938 106.943 108.800 0.135 0.000 2.679 177 G HA2 0.296 4.256 3.960 -0.000 0.000 0.212 177 G HA3 0.296 4.256 3.960 -0.000 0.000 0.212 177 G C 0.301 175.276 174.900 0.124 0.000 1.137 177 G CA 0.845 46.029 45.100 0.141 0.000 0.787 177 G HN 1.522 nan 8.290 nan 0.000 0.534 178 V N -1.558 118.430 119.914 0.124 0.000 3.264 178 V HA 0.232 4.352 4.120 -0.000 0.000 0.470 178 V C 0.922 177.102 176.094 0.144 0.000 0.682 178 V CA 0.292 62.669 62.300 0.127 0.000 2.011 178 V CB -1.256 30.652 31.823 0.143 0.000 2.470 178 V HN 1.911 nan 8.190 nan 0.000 0.498 179 G N 3.674 112.571 108.800 0.162 0.000 2.955 179 G HA2 0.270 4.230 3.960 -0.000 0.000 0.230 179 G HA3 0.270 4.230 3.960 -0.000 0.000 0.230 179 G C -0.048 174.972 174.900 0.199 0.000 1.587 179 G CA 0.272 45.478 45.100 0.176 0.000 1.216 179 G HN 2.492 nan 8.290 nan 0.000 0.527 180 S N 0.278 116.094 115.700 0.194 0.000 2.548 180 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 180 S C 0.381 175.095 174.600 0.190 0.000 1.098 180 S CA 0.564 58.884 58.200 0.201 0.000 0.930 180 S CB 1.847 65.156 63.200 0.181 0.000 1.070 180 S HN 2.036 nan 8.310 nan 0.000 0.480 181 G N 0.873 109.772 108.800 0.165 0.000 2.574 181 G HA2 0.779 4.739 3.960 -0.000 0.000 0.248 181 G HA3 0.779 4.739 3.960 -0.000 0.000 0.248 181 G C -0.489 174.430 174.900 0.030 0.000 1.422 181 G CA -0.822 44.324 45.100 0.077 0.000 1.051 181 G HN 1.445 nan 8.290 nan 0.000 0.560 182 L N -3.390 117.824 121.223 -0.015 0.000 2.568 182 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 182 L C -1.086 175.786 176.870 0.004 0.000 1.024 182 L CA -1.102 53.749 54.840 0.018 0.000 0.854 182 L CB 2.300 44.385 42.059 0.043 0.000 1.460 182 L HN 0.536 nan 8.230 nan 0.000 0.409 183 Q N 1.782 121.597 119.800 0.024 0.000 2.322 183 Q HA 0.609 4.948 4.340 -0.000 0.000 0.265 183 Q C -1.305 174.711 176.000 0.027 0.000 0.985 183 Q CA -0.739 55.079 55.803 0.026 0.000 0.849 183 Q CB 1.877 30.632 28.738 0.027 0.000 1.274 183 Q HN 0.728 nan 8.270 nan 0.000 0.449 184 L N 2.778 124.013 121.223 0.020 0.000 2.466 184 L HA 0.146 4.486 4.340 -0.000 0.000 0.257 184 L C 1.293 178.164 176.870 0.001 0.000 1.189 184 L CA -0.747 54.097 54.840 0.007 0.000 0.813 184 L CB 0.224 42.276 42.059 -0.012 0.000 1.118 184 L HN 0.758 nan 8.230 nan 0.000 0.471 185 N N 1.204 119.901 118.700 -0.004 0.000 2.205 185 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 185 N C 1.150 176.650 175.510 -0.017 0.000 1.015 185 N CA 1.450 54.498 53.050 -0.003 0.000 0.862 185 N CB -0.336 38.148 38.487 -0.006 0.000 0.986 185 N HN 0.685 nan 8.380 nan 0.000 0.429 186 D N -0.930 119.448 120.400 -0.037 0.000 2.363 186 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 186 D C 1.246 177.525 176.300 -0.036 0.000 1.020 186 D CA 0.960 54.932 54.000 -0.047 0.000 0.892 186 D CB -0.139 40.612 40.800 -0.082 0.000 0.900 186 D HN 0.301 nan 8.370 nan 0.000 0.531 187 G N 0.184 108.972 108.800 -0.021 0.000 2.232 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 187 G C 0.309 175.205 174.900 -0.007 0.000 0.996 187 G CA 0.097 45.190 45.100 -0.013 0.000 0.626 187 G HN 0.544 nan 8.290 nan 0.000 0.509 188 K N 1.349 121.745 120.400 -0.007 0.000 2.448 188 K HA 0.492 4.812 4.320 -0.000 0.000 0.278 188 K C 0.711 177.343 176.600 0.054 0.000 1.009 188 K CA -0.021 56.284 56.287 0.031 0.000 0.995 188 K CB 0.074 32.604 32.500 0.049 0.000 0.917 188 K HN 0.318 nan 8.250 nan 0.000 0.481 189 L N 4.173 125.427 121.223 0.051 0.000 2.305 189 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 189 L C -0.637 176.373 176.870 0.233 0.000 1.085 189 L CA -0.991 53.893 54.840 0.073 0.000 0.813 189 L CB 1.230 43.291 42.059 0.004 0.000 1.157 189 L HN 0.261 nan 8.230 nan 0.000 0.436 190 V N 3.583 123.609 119.914 0.186 0.000 2.524 190 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 190 V C -0.678 175.522 176.094 0.176 0.000 1.035 190 V CA -0.417 62.052 62.300 0.282 0.000 0.867 190 V CB 1.670 33.560 31.823 0.112 0.000 1.004 190 V HN 0.364 nan 8.190 nan 0.000 0.426 191 F N 7.124 127.308 119.950 0.390 0.000 2.405 191 F HA 0.511 5.038 4.527 -0.000 0.000 0.355 191 F C -1.733 174.226 175.800 0.265 0.000 1.121 191 F CA -2.521 55.620 58.000 0.235 0.000 1.112 191 F CB 1.624 40.670 39.000 0.077 0.000 1.126 191 F HN 0.293 nan 8.300 nan 0.000 0.481 192 P HA 0.125 nan 4.420 nan 0.000 0.267 192 P C -0.852 176.625 177.300 0.296 0.000 1.200 192 P CA 0.097 63.402 63.100 0.343 0.000 0.772 192 P CB 1.421 33.271 31.700 0.251 0.000 0.855 193 V N 0.234 120.296 119.914 0.247 0.000 3.102 193 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 193 V C -0.793 175.398 176.094 0.161 0.000 1.135 193 V CA -1.047 61.361 62.300 0.180 0.000 1.022 193 V CB 1.887 33.802 31.823 0.154 0.000 1.056 193 V HN 0.657 nan 8.190 nan 0.000 0.436 194 Q N 3.871 123.788 119.800 0.195 0.000 2.375 194 Q HA 0.853 5.193 4.340 -0.000 0.000 0.271 194 Q C -1.082 175.096 176.000 0.296 0.000 1.074 194 Q CA -0.994 54.954 55.803 0.241 0.000 0.808 194 Q CB 2.746 31.679 28.738 0.324 0.000 1.327 194 Q HN 0.913 nan 8.270 nan 0.000 0.441 195 M N 0.008 119.681 119.600 0.121 0.000 2.433 195 M HA 0.553 5.033 4.480 -0.000 0.000 0.290 195 M C -1.463 174.635 176.300 -0.337 0.000 1.173 195 M CA -1.158 54.108 55.300 -0.057 0.000 0.905 195 M CB 1.877 34.443 32.600 -0.058 0.000 1.692 195 M HN 0.408 nan 8.290 nan 0.000 0.462 196 V N 3.926 123.480 119.914 -0.601 0.000 2.406 196 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 196 V C 0.431 176.288 176.094 -0.395 0.000 1.043 196 V CA -0.614 61.313 62.300 -0.623 0.000 0.915 196 V CB 0.844 32.156 31.823 -0.851 0.000 0.988 196 V HN 0.750 nan 8.190 nan 0.000 0.466 197 R N 2.470 122.773 120.500 -0.328 0.000 2.560 197 R HA 0.381 4.721 4.340 -0.000 0.000 0.270 197 R C 0.618 176.782 176.300 -0.227 0.000 1.074 197 R CA -0.378 55.559 56.100 -0.272 0.000 1.140 197 R CB 0.600 30.728 30.300 -0.287 0.000 1.073 197 R HN 0.841 nan 8.270 nan 0.000 0.527 198 T N -1.567 112.876 114.554 -0.185 0.000 2.855 198 T HA -0.002 4.348 4.350 -0.000 0.000 0.314 198 T C 1.306 175.926 174.700 -0.133 0.000 1.077 198 T CA -0.449 61.567 62.100 -0.141 0.000 1.095 198 T CB 0.904 69.706 68.868 -0.110 0.000 0.987 198 T HN 0.549 nan 8.240 nan 0.000 0.546 199 K N 1.280 121.616 120.400 -0.106 0.000 2.103 199 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 199 K C 2.027 178.570 176.600 -0.094 0.000 1.048 199 K CA 1.768 57.995 56.287 -0.099 0.000 0.930 199 K CB -0.301 32.152 32.500 -0.078 0.000 0.716 199 K HN 0.808 nan 8.250 nan 0.000 0.444 200 N N 0.777 119.426 118.700 -0.086 0.000 2.550 200 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 200 N C 0.168 175.622 175.510 -0.093 0.000 1.110 200 N CA 0.476 53.479 53.050 -0.078 0.000 0.912 200 N CB -0.085 38.364 38.487 -0.064 0.000 0.968 200 N HN 0.074 nan 8.380 nan 0.000 0.448 201 I N 1.666 122.164 120.570 -0.120 0.000 2.395 201 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 201 I C 1.374 177.405 176.117 -0.143 0.000 1.023 201 I CA -0.147 61.065 61.300 -0.146 0.000 1.350 201 I CB 1.029 38.911 38.000 -0.197 0.000 1.409 201 I HN -0.063 nan 8.210 nan 0.000 0.507 202 T N 3.406 117.880 114.554 -0.133 0.000 2.821 202 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 202 T C 1.019 175.634 174.700 -0.143 0.000 1.046 202 T CA 1.231 63.259 62.100 -0.120 0.000 1.139 202 T CB -0.165 68.643 68.868 -0.101 0.000 0.871 202 T HN 0.802 nan 8.240 nan 0.000 0.454 203 T N 0.789 115.236 114.554 -0.178 0.000 2.761 203 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 203 T C 1.352 175.919 174.700 -0.222 0.000 0.934 203 T CA -0.667 61.309 62.100 -0.206 0.000 1.091 203 T CB 1.194 69.915 68.868 -0.245 0.000 0.896 203 T HN -0.088 nan 8.240 nan 0.000 0.515 204 V N 3.899 123.689 119.914 -0.206 0.000 2.323 204 V HA 0.108 4.228 4.120 -0.000 0.000 0.244 204 V C 1.126 177.061 176.094 -0.265 0.000 1.041 204 V CA 1.206 63.372 62.300 -0.222 0.000 1.025 204 V CB -0.578 31.130 31.823 -0.193 0.000 0.656 204 V HN 0.759 nan 8.190 nan 0.000 0.451 205 L N 0.006 121.083 121.223 -0.244 0.000 2.342 205 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 205 L C -0.797 175.937 176.870 -0.228 0.000 1.008 205 L CA -0.270 54.429 54.840 -0.233 0.000 0.818 205 L CB 1.846 43.810 42.059 -0.157 0.000 1.296 205 L HN 0.192 nan 8.230 nan 0.000 0.427 206 N N -0.773 117.816 118.700 -0.186 0.000 2.455 206 N HA 0.638 5.377 4.740 -0.000 0.000 0.278 206 N C -1.211 174.254 175.510 -0.075 0.000 1.291 206 N CA -0.680 52.275 53.050 -0.159 0.000 0.780 206 N CB 2.366 40.767 38.487 -0.144 0.000 1.520 206 N HN 0.635 nan 8.380 nan 0.000 0.486 207 T N -2.417 112.070 114.554 -0.112 0.000 2.918 207 T HA 0.844 5.194 4.350 -0.000 0.000 0.286 207 T C -0.140 174.496 174.700 -0.106 0.000 1.026 207 T CA -0.496 61.551 62.100 -0.090 0.000 1.031 207 T CB 1.810 70.590 68.868 -0.147 0.000 1.046 207 T HN 0.378 nan 8.240 nan 0.000 0.479 208 S N 0.189 115.891 115.700 0.004 0.000 3.047 208 S HA 0.798 5.268 4.470 -0.000 0.000 0.308 208 S C -2.082 172.688 174.600 0.283 0.000 1.245 208 S CA -0.743 57.501 58.200 0.075 0.000 1.109 208 S CB 0.249 63.431 63.200 -0.030 0.000 1.417 208 S HN 1.194 nan 8.310 nan 0.000 0.555 209 F N 1.145 121.208 119.950 0.189 0.000 2.686 209 F HA 0.815 5.342 4.527 0.000 0.000 0.311 209 F C -1.000 174.942 175.800 0.236 0.000 1.128 209 F CA -1.276 56.856 58.000 0.220 0.000 0.946 209 F CB 0.816 39.957 39.000 0.235 0.000 1.336 209 F HN 0.621 nan 8.300 nan 0.000 0.457 210 I N 0.797 121.673 120.570 0.510 0.000 2.693 210 I HA 0.843 5.013 4.170 -0.000 0.000 0.303 210 I C -1.629 175.021 176.117 0.889 0.000 1.025 210 I CA -1.254 60.348 61.300 0.504 0.000 1.086 210 I CB 2.239 40.448 38.000 0.348 0.000 1.268 210 I HN 0.848 nan 8.210 nan 0.000 0.440 211 Y N 1.933 122.652 120.300 0.698 0.000 2.581 211 Y HA 0.862 5.412 4.550 -0.000 0.000 0.345 211 Y C -0.662 175.336 175.900 0.162 0.000 1.036 211 Y CA -1.125 57.299 58.100 0.541 0.000 1.042 211 Y CB 1.551 40.333 38.460 0.537 0.000 1.289 211 Y HN 0.790 nan 8.280 nan 0.000 0.471 212 S N -0.047 115.592 115.700 -0.102 0.000 2.547 212 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 212 S C -0.390 174.051 174.600 -0.266 0.000 1.150 212 S CA -0.122 57.745 58.200 -0.554 0.000 0.850 212 S CB 1.638 63.769 63.200 -1.781 0.000 1.118 212 S HN 0.860 nan 8.310 nan 0.000 0.461 213 T N 1.521 115.949 114.554 -0.210 0.000 2.983 213 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 213 T C 0.973 175.586 174.700 -0.146 0.000 1.037 213 T CA 1.274 63.302 62.100 -0.120 0.000 1.142 213 T CB -0.308 68.523 68.868 -0.061 0.000 0.876 213 T HN 0.798 nan 8.240 nan 0.000 0.455 214 D N 0.008 120.295 120.400 -0.188 0.000 2.379 214 D HA 0.255 4.895 4.640 -0.000 0.000 0.208 214 D C 1.538 177.768 176.300 -0.117 0.000 1.065 214 D CA 0.725 54.652 54.000 -0.121 0.000 0.848 214 D CB -0.408 40.343 40.800 -0.081 0.000 0.949 214 D HN 0.428 nan 8.370 nan 0.000 0.509 215 G N 0.592 109.233 108.800 -0.265 0.000 2.179 215 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 215 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 215 G C 0.891 175.879 174.900 0.147 0.000 0.977 215 G CA 0.630 45.689 45.100 -0.068 0.000 0.641 215 G HN 0.448 nan 8.290 nan 0.000 0.533 216 I N -0.073 120.480 120.570 -0.028 0.000 3.132 216 I HA 0.165 4.335 4.170 -0.000 0.000 0.255 216 I C 1.012 177.195 176.117 0.111 0.000 1.118 216 I CA 0.997 62.362 61.300 0.109 0.000 1.463 216 I CB 0.229 38.257 38.000 0.046 0.000 1.356 216 I HN 0.077 nan 8.210 nan 0.000 0.463 217 T N 1.861 116.362 114.554 -0.088 0.000 2.733 217 T HA 0.266 4.615 4.350 -0.000 0.000 0.294 217 T C -1.192 173.366 174.700 -0.237 0.000 0.956 217 T CA -0.145 61.926 62.100 -0.048 0.000 0.987 217 T CB 0.298 69.139 68.868 -0.045 0.000 0.920 217 T HN 0.027 nan 8.240 nan 0.000 0.470 218 W N 1.441 122.731 121.300 -0.016 0.000 2.655 218 W HA 0.663 5.323 4.660 -0.000 0.000 0.358 218 W C 0.181 176.597 176.519 -0.172 0.000 1.100 218 W CA -0.635 56.674 57.345 -0.060 0.000 1.195 218 W CB 1.390 30.858 29.460 0.013 0.000 1.403 218 W HN 0.411 nan 8.180 nan 0.000 0.589 219 S N 1.151 116.757 115.700 -0.158 0.000 2.549 219 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 219 S C -1.188 173.238 174.600 -0.290 0.000 1.109 219 S CA -0.812 57.168 58.200 -0.366 0.000 0.905 219 S CB 1.215 63.949 63.200 -0.777 0.000 1.081 219 S HN 0.284 nan 8.310 nan 0.000 0.477 220 L N 3.443 124.584 121.223 -0.136 0.000 2.309 220 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 220 L C -1.966 174.851 176.870 -0.089 0.000 1.036 220 L CA -1.930 52.843 54.840 -0.111 0.000 0.806 220 L CB 1.199 43.198 42.059 -0.101 0.000 1.220 220 L HN 0.426 nan 8.230 nan 0.000 0.429 221 P HA 0.083 nan 4.420 nan 0.000 0.273 221 P C 0.321 177.483 177.300 -0.231 0.000 1.250 221 P CA -0.466 62.523 63.100 -0.184 0.000 0.793 221 P CB 0.747 32.180 31.700 -0.444 0.000 1.011 222 S N -0.945 114.657 115.700 -0.163 0.000 2.461 222 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 222 S C 1.149 175.572 174.600 -0.295 0.000 1.005 222 S CA 0.394 58.489 58.200 -0.176 0.000 0.942 222 S CB -0.912 62.250 63.200 -0.064 0.000 0.776 222 S HN 0.684 nan 8.310 nan 0.000 0.514 223 G N -0.412 108.228 108.800 -0.266 0.000 2.511 223 G HA2 0.622 4.582 3.960 -0.000 0.000 0.316 223 G HA3 0.622 4.582 3.960 -0.000 0.000 0.316 223 G C -1.404 173.269 174.900 -0.380 0.000 1.210 223 G CA -0.912 44.079 45.100 -0.180 0.000 0.969 223 G HN 0.341 nan 8.290 nan 0.000 0.492 224 Y N -1.862 118.510 120.300 0.120 0.000 2.524 224 Y HA 0.491 5.041 4.550 -0.000 0.000 0.347 224 Y C 0.145 176.002 175.900 -0.072 0.000 1.005 224 Y CA -0.942 57.166 58.100 0.012 0.000 1.025 224 Y CB 1.877 40.292 38.460 -0.075 0.000 1.275 224 Y HN 0.646 nan 8.280 nan 0.000 0.460 225 C N 2.056 121.184 119.300 -0.288 0.000 2.364 225 C HA 0.530 4.990 4.460 -0.000 0.000 0.356 225 C C 0.320 175.047 174.990 -0.438 0.000 1.201 225 C CA -0.406 58.219 59.018 -0.655 0.000 2.227 225 C CB 0.358 27.254 27.740 -1.405 0.000 2.387 225 C HN 0.942 nan 8.230 nan 0.000 0.546 226 E N 1.737 121.624 120.200 -0.523 0.000 2.481 226 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 226 E C 1.030 177.294 176.600 -0.560 0.000 0.992 226 E CA 1.183 57.230 56.400 -0.588 0.000 0.938 226 E CB 0.864 30.091 29.700 -0.788 0.000 0.933 226 E HN 0.795 nan 8.360 nan 0.000 0.453 227 G N 3.319 111.808 108.800 -0.518 0.000 2.411 227 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.213 227 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.213 227 G C 0.012 174.842 174.900 -0.117 0.000 1.166 227 G CA 0.562 45.502 45.100 -0.267 0.000 0.802 227 G HN 0.665 nan 8.290 nan 0.000 0.533 228 F N -0.471 119.442 119.950 -0.061 0.000 2.216 228 F HA -0.294 4.233 4.527 -0.000 0.000 0.313 228 F C 2.087 177.894 175.800 0.012 0.000 1.030 228 F CA 1.105 59.096 58.000 -0.015 0.000 0.956 228 F CB -1.397 37.604 39.000 0.003 0.000 4.025 228 F HN 0.167 nan 8.300 nan 0.000 0.164 229 G N -0.428 108.529 108.800 0.261 0.000 3.181 229 G HA2 0.376 4.336 3.960 -0.000 0.000 0.219 229 G HA3 0.376 4.336 3.960 -0.000 0.000 0.219 229 G C 0.847 175.852 174.900 0.175 0.000 1.182 229 G CA 1.472 46.682 45.100 0.184 0.000 0.791 229 G HN 1.744 nan 8.290 nan 0.000 0.537 230 S N -0.846 114.954 115.700 0.167 0.000 2.083 230 S HA -0.318 4.152 4.470 -0.000 0.000 0.220 230 S C 0.449 175.141 174.600 0.153 0.000 1.119 230 S CA 1.805 60.095 58.200 0.151 0.000 1.692 230 S CB -1.532 61.771 63.200 0.172 0.000 2.260 230 S HN 0.562 nan 8.310 nan 0.000 0.584 231 E N 3.536 123.824 120.200 0.148 0.000 2.465 231 E HA 0.469 4.819 4.350 -0.000 0.000 0.260 231 E C 0.249 176.905 176.600 0.093 0.000 0.980 231 E CA 0.740 57.206 56.400 0.110 0.000 0.927 231 E CB 0.135 29.870 29.700 0.058 0.000 0.934 231 E HN 0.858 nan 8.360 nan 0.000 0.459 232 N N 1.319 120.079 118.700 0.101 0.000 2.961 232 N HA 0.258 4.998 4.740 -0.000 0.000 0.245 232 N C -1.637 173.946 175.510 0.122 0.000 1.404 232 N CA -0.839 52.272 53.050 0.101 0.000 0.880 232 N CB 1.283 39.822 38.487 0.087 0.000 1.461 232 N HN 0.324 nan 8.380 nan 0.000 0.510 233 N N -0.419 118.354 118.700 0.123 0.000 2.312 233 N HA 0.588 5.328 4.740 -0.000 0.000 0.296 233 N C -1.246 174.338 175.510 0.123 0.000 1.193 233 N CA -0.814 52.318 53.050 0.135 0.000 0.773 233 N CB 2.221 40.790 38.487 0.137 0.000 1.435 233 N HN 0.369 nan 8.380 nan 0.000 0.484 234 I N 1.979 122.623 120.570 0.123 0.000 2.530 234 I HA 0.482 4.652 4.170 -0.000 0.000 0.297 234 I C -0.344 175.810 176.117 0.062 0.000 1.011 234 I CA -0.841 60.519 61.300 0.100 0.000 1.107 234 I CB 1.625 39.689 38.000 0.107 0.000 1.285 234 I HN 0.420 nan 8.210 nan 0.000 0.436 235 I N 1.259 121.843 120.570 0.023 0.000 2.846 235 I HA 0.605 4.774 4.170 -0.000 0.000 0.307 235 I C -0.613 175.505 176.117 0.002 0.000 1.053 235 I CA -0.697 60.609 61.300 0.010 0.000 1.050 235 I CB 2.031 40.020 38.000 -0.019 0.000 1.239 235 I HN 0.557 nan 8.210 nan 0.000 0.439 236 E N 3.364 123.582 120.200 0.030 0.000 2.174 236 E HA 0.422 4.772 4.350 -0.000 0.000 0.282 236 E C -2.028 174.653 176.600 0.136 0.000 0.992 236 E CA -0.612 55.814 56.400 0.043 0.000 0.803 236 E CB 1.396 31.114 29.700 0.029 0.000 1.090 236 E HN 0.565 nan 8.360 nan 0.000 0.396 237 F N 6.904 126.801 119.950 -0.088 0.000 2.730 237 F HA 0.316 4.843 4.527 -0.000 0.000 0.335 237 F C -0.010 175.763 175.800 -0.044 0.000 1.212 237 F CA -0.647 57.310 58.000 -0.072 0.000 1.016 237 F CB 0.351 39.271 39.000 -0.133 0.000 1.290 237 F HN 0.674 nan 8.300 nan 0.000 0.495 238 N N 2.675 121.150 118.700 -0.375 0.000 1.194 238 N HA -0.312 4.428 4.740 -0.000 0.000 0.131 238 N C 0.557 175.972 175.510 -0.157 0.000 0.688 238 N CA 1.939 54.811 53.050 -0.296 0.000 0.927 238 N CB -1.099 37.138 38.487 -0.417 0.000 1.224 238 N HN 0.732 nan 8.380 nan 0.000 0.529 239 A N 0.179 122.917 122.820 -0.137 0.000 2.640 239 A HA 0.480 4.800 4.320 -0.000 0.000 0.282 239 A C -0.015 177.524 177.584 -0.075 0.000 1.357 239 A CA 0.148 52.128 52.037 -0.094 0.000 0.946 239 A CB 0.024 18.974 19.000 -0.083 0.000 1.065 239 A HN 0.336 nan 8.150 nan 0.000 0.541 240 S N -0.498 115.159 115.700 -0.071 0.000 2.566 240 S HA 0.694 5.164 4.470 -0.000 0.000 0.298 240 S C -0.564 174.000 174.600 -0.061 0.000 1.083 240 S CA -0.478 57.685 58.200 -0.060 0.000 0.978 240 S CB 1.433 64.613 63.200 -0.033 0.000 1.073 240 S HN 0.373 nan 8.310 nan 0.000 0.491 241 L N 2.344 123.506 121.223 -0.101 0.000 2.295 241 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 241 L C -1.011 175.842 176.870 -0.028 0.000 1.035 241 L CA -0.763 54.021 54.840 -0.093 0.000 0.806 241 L CB 1.408 43.353 42.059 -0.191 0.000 1.214 241 L HN 0.297 nan 8.230 nan 0.000 0.426 242 V N 2.443 122.346 119.914 -0.019 0.000 2.487 242 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 242 V C -0.336 175.805 176.094 0.078 0.000 1.028 242 V CA -0.857 61.408 62.300 -0.057 0.000 0.860 242 V CB 1.822 33.323 31.823 -0.537 0.000 0.991 242 V HN 0.887 nan 8.190 nan 0.000 0.427 243 N N 2.851 121.684 118.700 0.223 0.000 2.485 243 N HA 0.421 5.161 4.740 -0.000 0.000 0.280 243 N C -0.761 174.797 175.510 0.081 0.000 1.205 243 N CA -0.791 52.345 53.050 0.144 0.000 0.959 243 N CB 1.236 39.781 38.487 0.095 0.000 1.206 243 N HN 0.565 nan 8.380 nan 0.000 0.545 244 N N 0.332 119.070 118.700 0.062 0.000 2.571 244 N HA 0.312 5.052 4.740 -0.000 0.000 0.286 244 N C -1.860 173.679 175.510 0.048 0.000 1.138 244 N CA -0.318 52.745 53.050 0.022 0.000 0.859 244 N CB 0.680 39.166 38.487 -0.002 0.000 1.414 244 N HN 0.642 nan 8.380 nan 0.000 0.529 245 I N 1.739 122.326 120.570 0.027 0.000 2.441 245 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 245 I C 0.978 177.110 176.117 0.024 0.000 0.994 245 I CA -0.993 60.338 61.300 0.051 0.000 1.144 245 I CB 1.973 40.030 38.000 0.095 0.000 1.314 245 I HN 0.247 nan 8.210 nan 0.000 0.445 246 R N 4.139 124.674 120.500 0.058 0.000 2.640 246 R HA 0.121 4.461 4.340 -0.000 0.000 0.270 246 R C -0.805 175.537 176.300 0.070 0.000 1.024 246 R CA 0.406 56.538 56.100 0.055 0.000 1.085 246 R CB 0.394 30.734 30.300 0.067 0.000 0.963 246 R HN 0.769 nan 8.270 nan 0.000 0.426 247 N N 0.851 119.574 118.700 0.039 0.000 2.504 247 N HA 0.055 4.795 4.740 -0.000 0.000 0.268 247 N C -1.876 173.656 175.510 0.037 0.000 1.184 247 N CA -0.401 52.680 53.050 0.051 0.000 0.875 247 N CB 2.368 40.812 38.487 -0.072 0.000 1.630 247 N HN 0.500 nan 8.380 nan 0.000 0.486 248 S N 1.548 117.284 115.700 0.061 0.000 2.515 248 S HA 0.478 4.948 4.470 -0.000 0.000 0.285 248 S C 1.003 175.594 174.600 -0.015 0.000 1.265 248 S CA 1.409 59.622 58.200 0.021 0.000 1.079 248 S CB -1.067 62.150 63.200 0.029 0.000 0.877 248 S HN 1.014 nan 8.310 nan 0.000 0.493 249 G N 4.577 113.353 108.800 -0.041 0.000 2.596 249 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.258 249 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.258 249 G C -0.494 174.369 174.900 -0.061 0.000 1.207 249 G CA -0.090 44.978 45.100 -0.052 0.000 0.954 249 G HN 0.865 nan 8.290 nan 0.000 0.551 250 L N 2.004 123.181 121.223 -0.076 0.000 2.319 250 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 250 L C 1.443 178.230 176.870 -0.138 0.000 1.099 250 L CA -0.624 54.153 54.840 -0.105 0.000 0.828 250 L CB 0.769 42.764 42.059 -0.107 0.000 1.150 250 L HN 0.447 nan 8.230 nan 0.000 0.442 251 R N 2.881 123.293 120.500 -0.147 0.000 2.734 251 R HA 0.260 4.600 4.340 -0.000 0.000 0.266 251 R C -0.409 175.757 176.300 -0.223 0.000 1.044 251 R CA -0.499 55.501 56.100 -0.167 0.000 1.128 251 R CB 0.435 30.633 30.300 -0.170 0.000 1.010 251 R HN 0.445 nan 8.270 nan 0.000 0.461 252 R N 0.422 120.769 120.500 -0.255 0.000 2.664 252 R HA 0.405 4.745 4.340 -0.000 0.000 0.286 252 R C -0.632 175.613 176.300 -0.091 0.000 0.967 252 R CA -0.740 55.200 56.100 -0.268 0.000 0.933 252 R CB 2.017 31.958 30.300 -0.597 0.000 1.146 252 R HN 0.573 nan 8.270 nan 0.000 0.468 253 S N 2.012 117.666 115.700 -0.076 0.000 2.619 253 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 253 S C -1.583 173.014 174.600 -0.005 0.000 1.150 253 S CA -0.563 57.662 58.200 0.041 0.000 0.978 253 S CB 0.398 63.603 63.200 0.007 0.000 1.041 253 S HN 0.333 nan 8.310 nan 0.000 0.485 254 F N 2.054 122.109 119.950 0.175 0.000 2.579 254 F HA 0.635 5.162 4.527 -0.000 0.000 0.324 254 F C 0.264 176.329 175.800 0.441 0.000 1.058 254 F CA -0.761 57.436 58.000 0.329 0.000 0.944 254 F CB 1.886 41.094 39.000 0.346 0.000 1.245 254 F HN 0.633 nan 8.300 nan 0.000 0.477 255 E N 0.074 120.621 120.200 0.579 0.000 2.256 255 E HA 0.496 4.845 4.350 -0.000 0.000 0.267 255 E C -1.560 175.113 176.600 0.122 0.000 0.892 255 E CA -0.574 56.009 56.400 0.305 0.000 0.775 255 E CB 2.170 32.005 29.700 0.225 0.000 1.207 255 E HN 0.594 nan 8.360 nan 0.000 0.420 256 T N 2.540 116.907 114.554 -0.312 0.000 2.812 256 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 256 T C -0.064 174.483 174.700 -0.254 0.000 0.990 256 T CA -0.518 61.252 62.100 -0.550 0.000 0.960 256 T CB 0.952 69.042 68.868 -1.296 0.000 0.948 256 T HN 0.533 nan 8.240 nan 0.000 0.438 257 K N 2.254 122.566 120.400 -0.147 0.000 2.358 257 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 257 K C 0.006 176.576 176.600 -0.051 0.000 1.030 257 K CA 0.095 56.340 56.287 -0.070 0.000 1.097 257 K CB 0.498 32.980 32.500 -0.030 0.000 0.862 257 K HN 0.615 nan 8.250 nan 0.000 0.534 258 D N -0.832 119.531 120.400 -0.062 0.000 2.650 258 D HA 0.003 4.643 4.640 -0.000 0.000 0.265 258 D C -0.072 176.272 176.300 0.074 0.000 1.339 258 D CA -0.889 53.107 54.000 -0.006 0.000 0.816 258 D CB -0.405 40.382 40.800 -0.021 0.000 1.091 258 D HN -0.019 nan 8.370 nan 0.000 0.483 259 F N 1.727 121.600 119.950 -0.129 0.000 3.040 259 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 259 F C 1.301 177.153 175.800 0.088 0.000 0.948 259 F CA 1.188 59.166 58.000 -0.037 0.000 1.022 259 F CB -1.162 37.790 39.000 -0.080 0.000 1.023 259 F HN 0.539 nan 8.300 nan 0.000 0.742 260 G N 0.411 109.133 108.800 -0.130 0.000 2.141 260 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.231 260 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.231 260 G C 1.120 175.931 174.900 -0.149 0.000 0.984 260 G CA 0.312 45.307 45.100 -0.175 0.000 0.660 260 G HN 0.597 nan 8.290 nan 0.000 0.525 261 K N -0.134 120.192 120.400 -0.123 0.000 2.098 261 K HA 0.189 4.509 4.320 -0.000 0.000 0.203 261 K C 1.327 177.917 176.600 -0.017 0.000 1.051 261 K CA 1.550 57.805 56.287 -0.053 0.000 0.957 261 K CB 0.044 32.533 32.500 -0.019 0.000 0.738 261 K HN 0.676 nan 8.250 nan 0.000 0.447 262 T N -2.250 112.252 114.554 -0.087 0.000 2.903 262 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 262 T C -1.655 172.980 174.700 -0.108 0.000 1.093 262 T CA -0.980 61.134 62.100 0.023 0.000 1.002 262 T CB 1.281 70.182 68.868 0.055 0.000 1.127 262 T HN 0.137 nan 8.240 nan 0.000 0.488 263 W N 1.092 122.472 121.300 0.134 0.000 2.819 263 W HA 0.654 5.314 4.660 -0.000 0.000 0.337 263 W C -0.144 176.569 176.519 0.323 0.000 1.077 263 W CA -0.470 57.006 57.345 0.219 0.000 1.226 263 W CB 2.416 31.980 29.460 0.173 0.000 1.419 263 W HN 1.076 nan 8.180 nan 0.000 0.502 264 T N -1.535 113.386 114.554 0.611 0.000 2.896 264 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 264 T C -0.607 174.268 174.700 0.291 0.000 1.108 264 T CA -1.130 61.249 62.100 0.465 0.000 1.004 264 T CB 1.794 70.808 68.868 0.244 0.000 1.159 264 T HN 0.236 nan 8.240 nan 0.000 0.499 265 E N 0.746 120.890 120.200 -0.093 0.000 2.442 265 E HA 0.298 4.648 4.350 -0.000 0.000 0.262 265 E C -1.062 175.472 176.600 -0.110 0.000 1.004 265 E CA 0.032 56.127 56.400 -0.508 0.000 0.928 265 E CB 0.123 29.564 29.700 -0.431 0.000 0.937 265 E HN 0.533 nan 8.360 nan 0.000 0.446 266 F N 5.531 125.325 119.950 -0.261 0.000 2.293 266 F HA 0.358 4.885 4.527 -0.000 0.000 0.370 266 F C -2.052 173.652 175.800 -0.161 0.000 1.090 266 F CA -2.866 55.058 58.000 -0.126 0.000 1.133 266 F CB 1.124 40.084 39.000 -0.067 0.000 1.360 266 F HN 0.362 nan 8.300 nan 0.000 0.489 267 P HA -0.103 nan 4.420 nan 0.000 0.216 267 P C -1.493 175.496 177.300 -0.518 0.000 1.150 267 P CA 1.421 64.269 63.100 -0.419 0.000 0.837 267 P CB -0.585 30.934 31.700 -0.301 0.000 0.786 268 P HA -0.037 nan 4.420 nan 0.000 0.220 268 P C 1.277 178.358 177.300 -0.365 0.000 1.148 268 P CA 1.617 64.382 63.100 -0.557 0.000 0.803 268 P CB -0.325 30.974 31.700 -0.670 0.000 0.782 269 M N -2.812 116.594 119.600 -0.323 0.000 2.338 269 M HA 0.131 4.611 4.480 -0.000 0.000 0.276 269 M C 0.151 176.293 176.300 -0.262 0.000 1.057 269 M CA -0.184 54.909 55.300 -0.345 0.000 1.079 269 M CB 0.187 32.557 32.600 -0.383 0.000 1.547 269 M HN -0.226 nan 8.290 nan 0.000 0.549 270 D N 2.383 122.653 120.400 -0.216 0.000 2.417 270 D HA 0.065 4.704 4.640 -0.000 0.000 0.250 270 D C 0.069 176.250 176.300 -0.198 0.000 1.166 270 D CA 1.019 54.887 54.000 -0.220 0.000 0.881 270 D CB 0.480 41.121 40.800 -0.265 0.000 1.164 270 D HN 0.126 nan 8.370 nan 0.000 0.467 271 K N 1.917 122.202 120.400 -0.192 0.000 3.281 271 K HA -0.197 4.123 4.320 -0.000 0.000 0.295 271 K C 0.633 177.149 176.600 -0.140 0.000 1.233 271 K CA 0.481 56.673 56.287 -0.158 0.000 0.866 271 K CB -0.566 31.854 32.500 -0.134 0.000 1.265 271 K HN 0.433 nan 8.250 nan 0.000 0.482 272 K N 0.236 120.547 120.400 -0.147 0.000 2.262 272 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 272 K C 0.730 177.244 176.600 -0.143 0.000 1.049 272 K CA 0.629 56.854 56.287 -0.104 0.000 0.979 272 K CB 0.666 33.151 32.500 -0.024 0.000 0.773 272 K HN 0.044 nan 8.250 nan 0.000 0.474 273 V N 2.190 121.983 119.914 -0.202 0.000 2.540 273 V HA 0.158 4.278 4.120 -0.000 0.000 0.302 273 V C -0.912 175.066 176.094 -0.194 0.000 1.035 273 V CA -1.210 60.910 62.300 -0.300 0.000 0.873 273 V CB 2.079 33.611 31.823 -0.485 0.000 0.992 273 V HN 0.019 nan 8.190 nan 0.000 0.428 274 D N 2.932 123.241 120.400 -0.151 0.000 2.329 274 D HA 0.325 4.964 4.640 -0.000 0.000 0.232 274 D C 0.464 176.731 176.300 -0.056 0.000 1.088 274 D CA -0.121 53.825 54.000 -0.090 0.000 0.835 274 D CB 1.112 41.871 40.800 -0.068 0.000 1.078 274 D HN 0.570 nan 8.370 nan 0.000 0.495 275 N N 2.870 121.547 118.700 -0.037 0.000 2.205 275 N HA 0.142 4.882 4.740 -0.000 0.000 0.201 275 N C 0.046 175.547 175.510 -0.016 0.000 1.128 275 N CA -0.417 52.632 53.050 -0.002 0.000 0.867 275 N CB 0.350 38.852 38.487 0.026 0.000 0.996 275 N HN 0.283 nan 8.380 nan 0.000 0.503 276 R N 0.034 120.507 120.500 -0.043 0.000 3.906 276 R HA -0.183 4.157 4.340 -0.000 0.000 0.449 276 R C -0.737 175.492 176.300 -0.117 0.000 0.241 276 R CA 0.330 56.386 56.100 -0.073 0.000 1.420 276 R CB -1.099 29.162 30.300 -0.064 0.000 1.053 276 R HN 0.171 nan 8.270 nan 0.000 0.539 277 N N 1.796 120.369 118.700 -0.211 0.000 2.412 277 N HA 0.008 4.748 4.740 -0.000 0.000 0.254 277 N C 0.454 175.681 175.510 -0.472 0.000 1.232 277 N CA 1.173 53.960 53.050 -0.439 0.000 0.880 277 N CB -0.002 38.094 38.487 -0.651 0.000 1.076 277 N HN 0.622 nan 8.380 nan 0.000 0.458 278 H N -1.043 117.955 119.070 -0.120 0.000 4.515 278 H HA -0.201 4.355 4.556 -0.000 0.000 0.114 278 H C 1.076 176.416 175.328 0.019 0.000 0.658 278 H CA 1.365 57.357 56.048 -0.094 0.000 1.231 278 H CB -1.577 27.993 29.762 -0.320 0.000 0.647 278 H HN 0.909 nan 8.280 nan 0.000 0.590 279 G N 0.170 109.026 108.800 0.093 0.000 2.855 279 G HA2 0.064 4.024 3.960 -0.000 0.000 0.352 279 G HA3 0.064 4.024 3.960 -0.000 0.000 0.352 279 G C -0.474 174.516 174.900 0.150 0.000 1.415 279 G CA 0.620 45.778 45.100 0.097 0.000 0.871 279 G HN 1.132 nan 8.290 nan 0.000 0.543 280 V N 0.196 120.168 119.914 0.098 0.000 3.120 280 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 280 V C 0.261 176.297 176.094 -0.097 0.000 1.238 280 V CA 0.013 62.351 62.300 0.062 0.000 1.008 280 V CB 1.812 33.701 31.823 0.110 0.000 1.064 280 V HN 1.378 nan 8.190 nan 0.000 0.434 281 Q N 2.006 121.544 119.800 -0.437 0.000 2.369 281 Q HA 0.379 4.719 4.340 -0.000 0.000 0.295 281 Q C -0.184 175.678 176.000 -0.230 0.000 1.075 281 Q CA 1.036 56.538 55.803 -0.502 0.000 0.941 281 Q CB 1.070 29.075 28.738 -1.221 0.000 1.260 281 Q HN 1.149 nan 8.270 nan 0.000 0.417 282 G N 1.274 110.037 108.800 -0.062 0.000 2.660 282 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 282 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 282 G C -1.639 173.290 174.900 0.048 0.000 1.369 282 G CA -0.435 44.673 45.100 0.012 0.000 0.912 282 G HN 0.515 nan 8.290 nan 0.000 0.479 283 S N -0.426 115.261 115.700 -0.021 0.000 2.451 283 S HA 0.771 5.241 4.470 -0.000 0.000 0.301 283 S C -0.370 174.295 174.600 0.109 0.000 1.116 283 S CA -0.375 57.861 58.200 0.059 0.000 1.093 283 S CB 1.021 64.259 63.200 0.064 0.000 1.017 283 S HN 0.617 nan 8.310 nan 0.000 0.482 284 T N 5.915 120.580 114.554 0.185 0.000 2.879 284 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 284 T C -0.426 174.363 174.700 0.147 0.000 0.993 284 T CA -0.525 61.713 62.100 0.229 0.000 0.975 284 T CB 0.636 69.657 68.868 0.256 0.000 0.981 284 T HN 0.750 nan 8.240 nan 0.000 0.439 285 I N -0.293 120.355 120.570 0.129 0.000 3.174 285 I HA 0.873 5.043 4.170 -0.000 0.000 0.313 285 I C -0.305 175.849 176.117 0.060 0.000 1.155 285 I CA -1.203 60.155 61.300 0.098 0.000 0.977 285 I CB 2.502 40.571 38.000 0.114 0.000 1.248 285 I HN 0.581 nan 8.210 nan 0.000 0.453 286 T N 0.728 115.305 114.554 0.039 0.000 2.925 286 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 286 T C -0.461 174.179 174.700 -0.100 0.000 1.021 286 T CA -0.637 61.458 62.100 -0.007 0.000 1.042 286 T CB 1.761 70.641 68.868 0.020 0.000 1.037 286 T HN 0.547 nan 8.240 nan 0.000 0.481 287 I N 2.726 123.185 120.570 -0.185 0.000 2.533 287 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 287 I C -2.432 173.556 176.117 -0.215 0.000 1.056 287 I CA -2.855 58.167 61.300 -0.463 0.000 1.057 287 I CB 2.897 40.560 38.000 -0.562 0.000 1.240 287 I HN 0.483 nan 8.210 nan 0.000 0.423 288 P HA 0.107 nan 4.420 nan 0.000 0.277 288 P C -0.700 176.603 177.300 0.006 0.000 1.240 288 P CA -0.383 62.717 63.100 -0.001 0.000 0.798 288 P CB 1.546 33.283 31.700 0.061 0.000 0.979 289 S N 1.358 117.089 115.700 0.051 0.000 2.721 289 S HA 0.551 5.021 4.470 -0.000 0.000 0.264 289 S C 0.449 175.077 174.600 0.046 0.000 1.161 289 S CA 0.377 58.605 58.200 0.047 0.000 1.113 289 S CB -0.612 62.620 63.200 0.055 0.000 1.079 289 S HN 0.944 nan 8.310 nan 0.000 0.479 290 G N 5.026 113.849 108.800 0.040 0.000 2.611 290 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 290 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 290 G C 0.270 175.197 174.900 0.044 0.000 1.233 290 G CA 0.595 45.714 45.100 0.032 0.000 0.993 290 G HN 1.280 nan 8.290 nan 0.000 0.553 291 N N 1.210 119.932 118.700 0.036 0.000 2.320 291 N HA 0.222 4.962 4.740 -0.000 0.000 0.237 291 N C 0.331 175.891 175.510 0.084 0.000 1.129 291 N CA 0.407 53.488 53.050 0.052 0.000 0.854 291 N CB 0.299 38.806 38.487 0.034 0.000 1.083 291 N HN 0.786 nan 8.380 nan 0.000 0.504 292 K N -0.062 120.398 120.400 0.101 0.000 2.245 292 K HA 0.588 4.908 4.320 -0.000 0.000 0.234 292 K C -0.533 176.223 176.600 0.260 0.000 1.021 292 K CA -0.782 55.628 56.287 0.205 0.000 0.898 292 K CB 1.711 34.255 32.500 0.073 0.000 1.163 292 K HN -0.040 nan 8.250 nan 0.000 0.459 293 L N 0.834 122.298 121.223 0.402 0.000 2.388 293 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 293 L C -1.087 175.908 176.870 0.208 0.000 0.998 293 L CA -1.210 53.778 54.840 0.248 0.000 0.817 293 L CB 2.210 44.419 42.059 0.250 0.000 1.338 293 L HN 0.280 nan 8.230 nan 0.000 0.414 294 V N 0.881 120.851 119.914 0.093 0.000 2.823 294 V HA 0.719 4.838 4.120 -0.000 0.000 0.312 294 V C -0.114 175.989 176.094 0.014 0.000 1.072 294 V CA -0.722 61.622 62.300 0.073 0.000 0.937 294 V CB 1.888 33.775 31.823 0.108 0.000 1.013 294 V HN 0.829 nan 8.190 nan 0.000 0.430 295 A N 2.651 125.489 122.820 0.030 0.000 2.290 295 A HA 0.892 5.212 4.320 -0.000 0.000 0.310 295 A C 0.108 177.762 177.584 0.117 0.000 1.202 295 A CA -0.179 51.897 52.037 0.066 0.000 0.837 295 A CB 0.932 19.982 19.000 0.083 0.000 1.139 295 A HN 1.400 nan 8.150 nan 0.000 0.509 296 A N 1.926 124.811 122.820 0.107 0.000 2.317 296 A HA 0.693 5.013 4.320 -0.000 0.000 0.327 296 A C -0.599 177.111 177.584 0.210 0.000 1.178 296 A CA -0.373 51.734 52.037 0.116 0.000 0.817 296 A CB 0.480 19.516 19.000 0.060 0.000 1.189 296 A HN 1.212 nan 8.150 nan 0.000 0.489 297 H N 0.918 120.072 119.070 0.139 0.000 2.865 297 H HA 0.650 5.206 4.556 -0.000 0.000 0.362 297 H C -0.736 174.742 175.328 0.250 0.000 1.114 297 H CA 0.080 56.246 56.048 0.195 0.000 1.208 297 H CB 1.869 31.781 29.762 0.250 0.000 1.727 297 H HN 0.695 nan 8.280 nan 0.000 0.534 298 S N 3.381 118.769 115.700 -0.521 0.000 2.532 298 S HA 0.809 5.279 4.470 -0.000 0.000 0.299 298 S C -0.907 173.479 174.600 -0.357 0.000 1.105 298 S CA -0.114 57.974 58.200 -0.188 0.000 1.018 298 S CB 1.510 64.810 63.200 0.167 0.000 1.021 298 S HN 1.099 nan 8.310 nan 0.000 0.483 299 S N 1.218 116.902 115.700 -0.027 0.000 2.655 299 S HA 0.818 5.287 4.470 -0.000 0.000 0.266 299 S C -0.862 173.813 174.600 0.124 0.000 1.149 299 S CA -0.781 57.465 58.200 0.076 0.000 0.818 299 S CB 0.621 63.928 63.200 0.178 0.000 1.130 299 S HN 1.802 nan 8.310 nan 0.000 0.476 300 A N 0.381 123.263 122.820 0.104 0.000 2.309 300 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 300 A C 0.876 178.508 177.584 0.082 0.000 1.165 300 A CA -0.645 51.436 52.037 0.073 0.000 0.821 300 A CB 0.332 19.389 19.000 0.094 0.000 1.102 300 A HN 0.823 nan 8.150 nan 0.000 0.500 301 Q N 1.011 120.845 119.800 0.057 0.000 2.224 301 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 301 Q C 0.018 176.034 176.000 0.027 0.000 0.970 301 Q CA 0.808 56.643 55.803 0.053 0.000 0.865 301 Q CB -0.029 28.727 28.738 0.030 0.000 0.922 301 Q HN 0.868 nan 8.270 nan 0.000 0.445 302 N N 0.526 119.242 118.700 0.027 0.000 2.708 302 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 302 N C -0.236 175.276 175.510 0.004 0.000 1.046 302 N CA 0.575 53.640 53.050 0.026 0.000 0.715 302 N CB -0.627 37.876 38.487 0.027 0.000 0.895 302 N HN 0.270 nan 8.380 nan 0.000 0.545 303 K N -0.358 120.042 120.400 -0.001 0.000 2.283 303 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 303 K C 0.720 177.315 176.600 -0.008 0.000 1.048 303 K CA 1.069 57.350 56.287 -0.010 0.000 0.948 303 K CB 0.051 32.541 32.500 -0.017 0.000 0.742 303 K HN 0.364 nan 8.250 nan 0.000 0.458 304 N N 1.020 119.721 118.700 0.001 0.000 2.336 304 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 304 N C -0.310 175.195 175.510 -0.009 0.000 1.113 304 N CA 0.215 53.267 53.050 0.003 0.000 0.858 304 N CB -0.008 38.492 38.487 0.021 0.000 0.970 304 N HN 0.096 nan 8.380 nan 0.000 0.471 305 N N 1.558 120.243 118.700 -0.025 0.000 2.727 305 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 305 N C -1.415 174.037 175.510 -0.097 0.000 1.040 305 N CA 1.080 54.089 53.050 -0.069 0.000 0.712 305 N CB -0.865 37.579 38.487 -0.070 0.000 0.912 305 N HN 0.550 nan 8.380 nan 0.000 0.545 306 D N -2.586 117.784 120.400 -0.051 0.000 2.970 306 D HA 0.143 4.783 4.640 -0.000 0.000 0.344 306 D C 0.229 176.586 176.300 0.094 0.000 1.365 306 D CA -0.512 53.486 54.000 -0.005 0.000 0.910 306 D CB -0.523 40.310 40.800 0.056 0.000 1.445 306 D HN -0.115 nan 8.370 nan 0.000 0.532 307 Y N -0.120 120.320 120.300 0.234 0.000 2.578 307 Y HA 0.075 4.625 4.550 -0.000 0.000 0.297 307 Y C 2.328 178.309 175.900 0.134 0.000 1.176 307 Y CA 1.322 59.526 58.100 0.173 0.000 1.315 307 Y CB -0.460 38.043 38.460 0.073 0.000 1.031 307 Y HN 0.588 nan 8.280 nan 0.000 0.524 308 T N -3.002 111.694 114.554 0.237 0.000 3.055 308 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 308 T C 1.014 175.821 174.700 0.178 0.000 1.111 308 T CA 0.145 62.356 62.100 0.186 0.000 1.118 308 T CB -0.304 68.642 68.868 0.129 0.000 0.909 308 T HN 0.274 nan 8.240 nan 0.000 0.501 309 R N 1.790 122.390 120.500 0.167 0.000 3.251 309 R HA -0.138 4.202 4.340 -0.000 0.000 0.249 309 R C 0.248 176.625 176.300 0.129 0.000 0.949 309 R CA 0.342 56.538 56.100 0.159 0.000 0.645 309 R CB -2.388 28.046 30.300 0.224 0.000 1.065 309 R HN 0.824 nan 8.270 nan 0.000 0.452 310 S N 0.455 116.201 115.700 0.078 0.000 2.589 310 S HA 0.077 4.546 4.470 -0.000 0.000 0.265 310 S C 0.374 174.970 174.600 -0.006 0.000 1.342 310 S CA -0.116 58.102 58.200 0.030 0.000 1.005 310 S CB 0.864 64.059 63.200 -0.008 0.000 0.909 310 S HN 0.403 nan 8.310 nan 0.000 0.555 311 D N 0.298 120.651 120.400 -0.078 0.000 2.956 311 D HA -0.129 4.511 4.640 -0.000 0.000 0.240 311 D C -0.620 175.565 176.300 -0.193 0.000 1.141 311 D CA 0.633 54.541 54.000 -0.154 0.000 0.820 311 D CB -1.315 39.413 40.800 -0.119 0.000 0.988 311 D HN 0.649 nan 8.370 nan 0.000 0.417 312 I N 0.797 121.218 120.570 -0.249 0.000 2.517 312 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 312 I C 0.938 176.427 176.117 -1.046 0.000 1.106 312 I CA 0.630 61.669 61.300 -0.437 0.000 1.402 312 I CB 0.692 38.512 38.000 -0.299 0.000 1.399 312 I HN -0.054 nan 8.210 nan 0.000 0.535 313 S N 6.225 121.526 115.700 -0.666 0.000 2.570 313 S HA 0.605 5.075 4.470 -0.000 0.000 0.286 313 S C -0.826 173.627 174.600 -0.244 0.000 1.099 313 S CA -0.620 57.211 58.200 -0.614 0.000 0.913 313 S CB 2.280 65.178 63.200 -0.504 0.000 1.085 313 S HN 0.426 nan 8.310 nan 0.000 0.480 314 L N 2.988 124.111 121.223 -0.167 0.000 2.282 314 L HA 0.632 4.971 4.340 -0.000 0.000 0.288 314 L C -1.837 174.800 176.870 -0.388 0.000 1.033 314 L CA -0.050 54.767 54.840 -0.040 0.000 0.807 314 L CB 0.140 42.245 42.059 0.075 0.000 1.209 314 L HN 0.634 nan 8.230 nan 0.000 0.423 315 Y N 3.318 123.588 120.300 -0.051 0.000 2.524 315 Y HA 0.798 5.348 4.550 -0.000 0.000 0.344 315 Y C 0.176 175.943 175.900 -0.222 0.000 1.012 315 Y CA -0.713 57.284 58.100 -0.172 0.000 1.068 315 Y CB 1.961 40.292 38.460 -0.215 0.000 1.249 315 Y HN 0.718 nan 8.280 nan 0.000 0.468 316 A N 1.776 124.477 122.820 -0.199 0.000 2.330 316 A HA 0.637 4.957 4.320 -0.000 0.000 0.327 316 A C -1.379 175.977 177.584 -0.379 0.000 1.155 316 A CA -0.646 51.238 52.037 -0.255 0.000 0.803 316 A CB 0.465 19.278 19.000 -0.311 0.000 1.208 316 A HN 0.785 nan 8.150 nan 0.000 0.477 317 H N 2.406 121.432 119.070 -0.072 0.000 2.511 317 H HA 0.205 4.761 4.556 -0.000 0.000 0.328 317 H C -0.626 174.684 175.328 -0.030 0.000 1.044 317 H CA -0.541 55.461 56.048 -0.076 0.000 1.212 317 H CB 1.536 31.259 29.762 -0.065 0.000 1.428 317 H HN 0.730 nan 8.280 nan 0.000 0.483 318 N N 4.115 122.893 118.700 0.131 0.000 2.405 318 N HA 0.003 4.743 4.740 -0.000 0.000 0.260 318 N C 0.845 176.375 175.510 0.033 0.000 1.152 318 N CA -0.093 53.068 53.050 0.184 0.000 0.948 318 N CB 0.549 39.202 38.487 0.277 0.000 1.111 318 N HN 0.585 nan 8.380 nan 0.000 0.485 319 L N 3.551 124.689 121.223 -0.140 0.000 2.552 319 L HA -0.057 4.283 4.340 -0.000 0.000 0.227 319 L C 0.737 177.309 176.870 -0.498 0.000 1.146 319 L CA 0.598 55.162 54.840 -0.460 0.000 0.858 319 L CB -0.221 41.280 42.059 -0.930 0.000 0.969 319 L HN 0.564 nan 8.230 nan 0.000 0.451 320 Y N -1.277 119.067 120.300 0.074 0.000 2.353 320 Y HA -0.048 4.502 4.550 0.000 0.000 0.294 320 Y C 2.846 178.770 175.900 0.040 0.000 1.135 320 Y CA 0.845 59.008 58.100 0.106 0.000 1.176 320 Y CB -0.236 38.294 38.460 0.118 0.000 1.124 320 Y HN 0.119 nan 8.280 nan 0.000 0.537 321 S N -1.425 114.376 115.700 0.168 0.000 2.497 321 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 321 S C 1.839 176.453 174.600 0.023 0.000 1.023 321 S CA 0.484 58.740 58.200 0.093 0.000 0.913 321 S CB 0.212 63.481 63.200 0.115 0.000 0.800 321 S HN 0.616 nan 8.310 nan 0.000 0.505 322 G N 1.214 110.010 108.800 -0.007 0.000 2.179 322 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 322 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 322 G C -0.131 174.773 174.900 0.007 0.000 0.977 322 G CA 0.379 45.449 45.100 -0.050 0.000 0.641 322 G HN 0.774 nan 8.290 nan 0.000 0.533 323 E N -0.194 120.042 120.200 0.061 0.000 2.415 323 E HA 0.464 4.814 4.350 -0.000 0.000 0.262 323 E C -0.063 176.553 176.600 0.027 0.000 1.038 323 E CA 0.097 56.541 56.400 0.073 0.000 0.921 323 E CB 1.085 30.888 29.700 0.171 0.000 0.950 323 E HN 0.549 nan 8.360 nan 0.000 0.438 324 V N 3.303 123.199 119.914 -0.030 0.000 2.789 324 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 324 V C -1.361 174.635 176.094 -0.164 0.000 1.073 324 V CA -0.534 61.685 62.300 -0.135 0.000 0.921 324 V CB 1.998 33.767 31.823 -0.090 0.000 1.009 324 V HN 0.763 nan 8.190 nan 0.000 0.426 325 K N 4.234 124.472 120.400 -0.269 0.000 2.527 325 K HA 0.602 4.922 4.320 -0.000 0.000 0.260 325 K C -1.602 174.927 176.600 -0.118 0.000 0.937 325 K CA -0.617 55.562 56.287 -0.180 0.000 0.826 325 K CB 1.857 34.121 32.500 -0.394 0.000 1.359 325 K HN 0.710 nan 8.250 nan 0.000 0.434 326 L N 5.810 126.977 121.223 -0.094 0.000 2.418 326 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 326 L C 0.120 176.823 176.870 -0.279 0.000 1.135 326 L CA 0.323 54.972 54.840 -0.317 0.000 0.870 326 L CB 0.196 42.094 42.059 -0.269 0.000 1.154 326 L HN 0.795 nan 8.230 nan 0.000 0.462 327 I N 2.318 122.682 120.570 -0.343 0.000 2.556 327 I HA 0.207 4.377 4.170 -0.000 0.000 0.251 327 I C 0.128 176.012 176.117 -0.388 0.000 1.105 327 I CA 0.698 61.820 61.300 -0.297 0.000 1.436 327 I CB -0.550 37.283 38.000 -0.278 0.000 1.139 327 I HN 0.654 nan 8.210 nan 0.000 0.438 328 D N 0.385 120.552 120.400 -0.389 0.000 2.931 328 D HA 0.098 4.738 4.640 -0.000 0.000 0.215 328 D C -1.314 174.846 176.300 -0.233 0.000 1.297 328 D CA -0.412 53.411 54.000 -0.294 0.000 0.892 328 D CB 1.673 42.252 40.800 -0.369 0.000 1.642 328 D HN -0.127 nan 8.370 nan 0.000 0.560 329 D N 3.172 123.438 120.400 -0.224 0.000 2.517 329 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 329 D C 1.016 177.166 176.300 -0.249 0.000 1.158 329 D CA -0.567 53.249 54.000 -0.307 0.000 0.992 329 D CB -0.413 40.244 40.800 -0.238 0.000 1.058 329 D HN 0.388 nan 8.370 nan 0.000 0.516 330 F N 1.632 121.489 119.950 -0.155 0.000 2.456 330 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 330 F C 0.254 175.968 175.800 -0.144 0.000 1.104 330 F CA -0.295 57.624 58.000 -0.134 0.000 1.435 330 F CB -0.591 38.322 39.000 -0.146 0.000 1.078 330 F HN 0.132 nan 8.300 nan 0.000 0.546 331 Y N 4.189 124.134 120.300 -0.593 0.000 2.748 331 Y HA 0.468 5.018 4.550 -0.000 0.000 0.359 331 Y C -2.719 173.022 175.900 -0.264 0.000 1.030 331 Y CA -3.833 54.036 58.100 -0.386 0.000 1.169 331 Y CB 0.921 39.077 38.460 -0.508 0.000 1.127 331 Y HN -0.141 nan 8.280 nan 0.000 0.644 332 P HA 0.165 nan 4.420 nan 0.000 0.214 332 P C -1.019 176.078 177.300 -0.339 0.000 1.807 332 P CA 0.198 63.123 63.100 -0.291 0.000 0.921 332 P CB -0.050 31.539 31.700 -0.186 0.000 1.835 333 K N -0.372 119.716 120.400 -0.521 0.000 2.477 333 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 333 K C -0.591 175.854 176.600 -0.258 0.000 0.952 333 K CA -1.194 54.809 56.287 -0.473 0.000 0.826 333 K CB 2.671 34.689 32.500 -0.804 0.000 1.331 333 K HN -0.221 nan 8.250 nan 0.000 0.437 334 V N 2.197 122.044 119.914 -0.112 0.000 2.521 334 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 334 V C 0.882 177.026 176.094 0.082 0.000 1.034 334 V CA -0.067 62.233 62.300 0.001 0.000 1.045 334 V CB 0.725 32.555 31.823 0.012 0.000 0.974 334 V HN 0.915 nan 8.190 nan 0.000 0.480 335 G N 3.294 112.190 108.800 0.160 0.000 2.580 335 G HA2 0.141 4.101 3.960 -0.000 0.000 0.278 335 G HA3 0.141 4.101 3.960 -0.000 0.000 0.278 335 G C 0.034 175.047 174.900 0.189 0.000 1.212 335 G CA -0.572 44.670 45.100 0.238 0.000 0.939 335 G HN 0.645 nan 8.290 nan 0.000 0.513 336 N N 0.382 119.204 118.700 0.205 0.000 2.401 336 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 336 N C 1.236 176.850 175.510 0.174 0.000 1.110 336 N CA 0.117 53.281 53.050 0.190 0.000 0.949 336 N CB 1.339 39.971 38.487 0.241 0.000 1.110 336 N HN 0.416 nan 8.380 nan 0.000 0.490 337 A N 2.981 125.883 122.820 0.136 0.000 2.178 337 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 337 A C 1.998 179.592 177.584 0.016 0.000 1.157 337 A CA 1.021 53.130 52.037 0.120 0.000 0.689 337 A CB -0.251 18.834 19.000 0.142 0.000 0.787 337 A HN 0.688 nan 8.150 nan 0.000 0.465 338 S N -0.997 114.699 115.700 -0.006 0.000 2.442 338 S HA 0.230 4.700 4.470 -0.000 0.000 0.236 338 S C 0.959 175.444 174.600 -0.192 0.000 1.007 338 S CA 0.978 59.091 58.200 -0.145 0.000 0.965 338 S CB -0.104 62.961 63.200 -0.226 0.000 0.773 338 S HN 1.329 nan 8.310 nan 0.000 0.504 339 G N -0.086 108.706 108.800 -0.013 0.000 1.787 339 G HA2 0.523 4.483 3.960 -0.000 0.000 0.235 339 G HA3 0.523 4.483 3.960 -0.000 0.000 0.235 339 G C -1.021 173.976 174.900 0.162 0.000 1.736 339 G CA -0.170 44.934 45.100 0.006 0.000 0.927 339 G HN 0.449 nan 8.290 nan 0.000 0.646 340 A N 0.602 123.510 122.820 0.147 0.000 2.569 340 A HA 1.077 5.397 4.320 -0.000 0.000 0.290 340 A C 1.058 178.818 177.584 0.294 0.000 1.136 340 A CA 0.405 52.570 52.037 0.213 0.000 0.710 340 A CB 1.238 20.380 19.000 0.236 0.000 1.303 340 A HN 2.596 nan 8.150 nan 0.000 0.413 341 G N -1.701 107.285 108.800 0.311 0.000 2.241 341 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 341 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 341 G C 0.038 175.174 174.900 0.394 0.000 0.998 341 G CA 0.529 45.832 45.100 0.338 0.000 0.621 341 G HN 0.980 nan 8.290 nan 0.000 0.519 342 Y N 1.950 122.343 120.300 0.155 0.000 2.314 342 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 342 Y C 1.053 177.063 175.900 0.182 0.000 1.266 342 Y CA -0.605 57.584 58.100 0.149 0.000 1.391 342 Y CB 1.507 40.038 38.460 0.120 0.000 1.306 342 Y HN 0.688 nan 8.280 nan 0.000 0.558 343 S N -0.055 115.821 115.700 0.294 0.000 2.625 343 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 343 S C -1.563 173.152 174.600 0.192 0.000 1.161 343 S CA -0.939 57.424 58.200 0.272 0.000 0.820 343 S CB 1.717 65.115 63.200 0.329 0.000 1.137 343 S HN 0.837 nan 8.310 nan 0.000 0.470 344 C N 1.682 121.083 119.300 0.167 0.000 2.752 344 C HA 0.631 5.091 4.460 -0.000 0.000 0.360 344 C C -1.054 174.005 174.990 0.114 0.000 1.081 344 C CA -0.522 58.581 59.018 0.142 0.000 1.272 344 C CB -0.183 27.656 27.740 0.164 0.000 1.754 344 C HN 0.944 nan 8.230 nan 0.000 0.483 345 L N 3.748 125.033 121.223 0.104 0.000 2.399 345 L HA 0.762 5.102 4.340 -0.000 0.000 0.265 345 L C 0.337 177.294 176.870 0.146 0.000 1.089 345 L CA 0.072 54.968 54.840 0.094 0.000 0.802 345 L CB 1.707 43.814 42.059 0.080 0.000 1.180 345 L HN 0.705 nan 8.230 nan 0.000 0.454 346 S N 0.925 116.720 115.700 0.159 0.000 2.649 346 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 346 S C -1.625 173.045 174.600 0.117 0.000 1.176 346 S CA -0.511 57.793 58.200 0.173 0.000 0.988 346 S CB 0.755 64.095 63.200 0.234 0.000 1.071 346 S HN 0.421 nan 8.310 nan 0.000 0.478 347 Y N 4.749 125.049 120.300 0.000 0.000 2.429 347 Y HA 0.812 5.362 4.550 -0.000 0.000 0.342 347 Y C -0.445 175.434 175.900 -0.035 0.000 1.004 347 Y CA -0.573 57.497 58.100 -0.050 0.000 1.075 347 Y CB 1.238 39.693 38.460 -0.009 0.000 1.214 347 Y HN 0.804 nan 8.280 nan 0.000 0.455 348 R N 3.799 123.658 120.500 -1.068 0.000 2.710 348 R HA 0.374 4.714 4.340 -0.000 0.000 0.270 348 R C -1.830 173.901 176.300 -0.949 0.000 1.021 348 R CA -1.310 54.280 56.100 -0.849 0.000 0.889 348 R CB 2.310 32.406 30.300 -0.340 0.000 1.243 348 R HN 0.596 nan 8.270 nan 0.000 0.464 349 K N 2.031 122.128 120.400 -0.504 0.000 2.449 349 K HA 0.311 4.631 4.320 -0.000 0.000 0.257 349 K C -1.181 175.344 176.600 -0.124 0.000 0.989 349 K CA -0.552 55.597 56.287 -0.231 0.000 0.916 349 K CB 0.753 33.224 32.500 -0.049 0.000 1.136 349 K HN 0.422 nan 8.250 nan 0.000 0.439 350 N N 3.683 122.321 118.700 -0.104 0.000 2.469 350 N HA 0.188 4.928 4.740 -0.000 0.000 0.253 350 N C 0.262 175.751 175.510 -0.034 0.000 0.970 350 N CA -0.228 52.788 53.050 -0.058 0.000 0.940 350 N CB 1.228 39.683 38.487 -0.053 0.000 1.128 350 N HN 0.478 nan 8.380 nan 0.000 0.503 351 V N 1.235 121.138 119.914 -0.019 0.000 0.688 351 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 351 V C 1.003 177.093 176.094 -0.006 0.000 0.811 351 V CA 2.047 64.341 62.300 -0.009 0.000 3.105 351 V CB -0.944 30.874 31.823 -0.008 0.000 0.209 351 V HN 0.819 nan 8.190 nan 0.000 0.128 352 D N 0.108 120.505 120.400 -0.005 0.000 2.402 352 D HA 0.241 4.881 4.640 -0.000 0.000 0.216 352 D C 0.269 176.567 176.300 -0.003 0.000 1.128 352 D CA 0.307 54.309 54.000 0.002 0.000 0.833 352 D CB 0.295 41.099 40.800 0.007 0.000 0.971 352 D HN 0.689 nan 8.370 nan 0.000 0.503 353 K N 1.514 121.903 120.400 -0.019 0.000 2.281 353 K HA 0.252 4.572 4.320 -0.000 0.000 0.272 353 K C -0.661 175.899 176.600 -0.067 0.000 1.048 353 K CA -0.338 55.932 56.287 -0.028 0.000 0.898 353 K CB 0.779 33.264 32.500 -0.024 0.000 1.128 353 K HN -0.102 nan 8.250 nan 0.000 0.460 354 E N 2.550 122.721 120.200 -0.048 0.000 2.197 354 E HA 0.262 4.611 4.350 -0.000 0.000 0.281 354 E C -0.721 175.804 176.600 -0.124 0.000 0.995 354 E CA -0.676 55.671 56.400 -0.089 0.000 0.808 354 E CB 1.392 31.138 29.700 0.077 0.000 1.093 354 E HN 0.774 nan 8.360 nan 0.000 0.394 355 T N 0.340 114.717 114.554 -0.295 0.000 2.876 355 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 355 T C -0.864 173.609 174.700 -0.379 0.000 1.014 355 T CA -0.935 60.925 62.100 -0.400 0.000 0.986 355 T CB 1.182 69.635 68.868 -0.691 0.000 1.021 355 T HN 0.210 nan 8.240 nan 0.000 0.458 356 L N 3.356 124.420 121.223 -0.265 0.000 2.372 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -1.990 174.837 176.870 -0.071 0.000 0.989 356 L CA -0.671 54.117 54.840 -0.087 0.000 0.841 356 L CB 0.723 42.838 42.059 0.093 0.000 1.225 356 L HN 0.729 nan 8.230 nan 0.000 0.414 357 Y N 3.446 123.742 120.300 -0.006 0.000 2.549 357 Y HA 0.806 5.356 4.550 -0.000 0.000 0.339 357 Y C -0.243 175.539 175.900 -0.195 0.000 1.053 357 Y CA -1.317 56.685 58.100 -0.163 0.000 1.105 357 Y CB 2.090 40.561 38.460 0.018 0.000 1.258 357 Y HN 0.352 nan 8.280 nan 0.000 0.478 358 V N 2.734 122.514 119.914 -0.222 0.000 2.925 358 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 358 V C -1.363 174.639 176.094 -0.154 0.000 1.104 358 V CA -0.823 61.355 62.300 -0.203 0.000 0.954 358 V CB 2.157 33.675 31.823 -0.509 0.000 1.022 358 V HN 0.681 nan 8.190 nan 0.000 0.427 359 V N 4.035 123.954 119.914 0.007 0.000 2.864 359 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 359 V C -1.103 175.048 176.094 0.095 0.000 1.073 359 V CA -0.639 61.640 62.300 -0.035 0.000 0.956 359 V CB 1.446 33.249 31.823 -0.034 0.000 1.023 359 V HN 1.367 nan 8.190 nan 0.000 0.435 360 Y N -1.039 119.261 120.300 0.000 0.000 2.677 360 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 360 Y C -0.736 175.132 175.900 -0.054 0.000 1.196 360 Y CA -1.263 56.863 58.100 0.044 0.000 1.059 360 Y CB 0.993 39.553 38.460 0.167 0.000 1.315 360 Y HN 0.690 nan 8.280 nan 0.000 0.455 361 E N 1.268 121.537 120.200 0.116 0.000 2.316 361 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 361 E C -0.888 175.654 176.600 -0.096 0.000 1.029 361 E CA -0.239 56.163 56.400 0.003 0.000 0.871 361 E CB 1.116 30.873 29.700 0.095 0.000 1.022 361 E HN 0.733 nan 8.360 nan 0.000 0.418 362 A N 4.145 126.855 122.820 -0.183 0.000 2.768 362 A HA 0.281 4.601 4.320 -0.000 0.000 0.299 362 A C -0.128 177.440 177.584 -0.028 0.000 1.171 362 A CA -0.730 51.184 52.037 -0.205 0.000 0.759 362 A CB 0.280 19.092 19.000 -0.313 0.000 1.267 362 A HN 0.670 nan 8.150 nan 0.000 0.421 363 N N 1.193 119.931 118.700 0.063 0.000 2.705 363 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 363 N C 1.184 176.585 175.510 -0.183 0.000 1.008 363 N CA 2.501 55.570 53.050 0.033 0.000 0.742 363 N CB -1.013 37.535 38.487 0.102 0.000 0.906 363 N HN 2.322 nan 8.380 nan 0.000 0.541 364 G N -2.506 105.990 108.800 -0.506 0.000 2.225 364 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 364 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 364 G C 0.317 174.947 174.900 -0.450 0.000 0.988 364 G CA 0.590 44.982 45.100 -1.180 0.000 0.625 364 G HN 0.738 nan 8.290 nan 0.000 0.527 365 S N 0.374 115.947 115.700 -0.212 0.000 2.713 365 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 365 S C 0.047 174.543 174.600 -0.175 0.000 1.161 365 S CA -0.519 57.609 58.200 -0.119 0.000 0.999 365 S CB 1.281 64.412 63.200 -0.115 0.000 1.039 365 S HN 0.305 nan 8.310 nan 0.000 0.548 366 I N 2.054 122.486 120.570 -0.230 0.000 2.378 366 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 366 I C 0.218 176.070 176.117 -0.443 0.000 0.992 366 I CA -0.341 60.779 61.300 -0.300 0.000 1.154 366 I CB 1.187 39.081 38.000 -0.176 0.000 1.315 366 I HN 0.653 nan 8.210 nan 0.000 0.448 367 E N 4.556 124.370 120.200 -0.644 0.000 2.235 367 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 367 E C -1.515 174.715 176.600 -0.616 0.000 0.940 367 E CA -0.688 55.334 56.400 -0.631 0.000 0.819 367 E CB 3.005 32.320 29.700 -0.643 0.000 1.206 367 E HN 0.386 nan 8.360 nan 0.000 0.409 368 F N 1.038 120.762 119.950 -0.376 0.000 2.532 368 F HA 0.374 4.900 4.527 -0.000 0.000 0.321 368 F C -0.986 174.834 175.800 0.033 0.000 1.089 368 F CA -0.314 57.593 58.000 -0.154 0.000 0.926 368 F CB 1.484 40.475 39.000 -0.015 0.000 1.168 368 F HN 0.293 nan 8.300 nan 0.000 0.459 369 Q N 3.284 122.727 119.800 -0.594 0.000 2.389 369 Q HA 0.219 4.559 4.340 -0.000 0.000 0.277 369 Q C -1.902 173.629 176.000 -0.781 0.000 1.082 369 Q CA -1.119 54.419 55.803 -0.440 0.000 0.810 369 Q CB 2.398 31.082 28.738 -0.090 0.000 1.374 369 Q HN 0.557 nan 8.270 nan 0.000 0.422 370 D N 2.501 122.709 120.400 -0.319 0.000 2.380 370 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 370 D C -0.126 176.182 176.300 0.013 0.000 1.154 370 D CA -0.050 53.945 54.000 -0.008 0.000 0.859 370 D CB 0.716 41.636 40.800 0.199 0.000 1.045 370 D HN 0.514 nan 8.370 nan 0.000 0.495 371 L N 2.843 124.078 121.223 0.020 0.000 2.685 371 L HA 0.086 4.426 4.340 -0.000 0.000 0.233 371 L C 1.846 178.729 176.870 0.022 0.000 1.173 371 L CA -0.169 54.696 54.840 0.042 0.000 0.961 371 L CB 0.017 42.133 42.059 0.095 0.000 1.217 371 L HN 0.242 nan 8.230 nan 0.000 0.478 372 S N 0.847 116.559 115.700 0.019 0.000 2.419 372 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 372 S C 2.055 176.640 174.600 -0.025 0.000 1.019 372 S CA 1.263 59.473 58.200 0.016 0.000 0.982 372 S CB -0.196 63.019 63.200 0.026 0.000 0.789 372 S HN 0.592 nan 8.310 nan 0.000 0.490 373 R N 0.906 121.330 120.500 -0.127 0.000 2.193 373 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 373 R C 1.238 177.438 176.300 -0.167 0.000 1.110 373 R CA 1.437 57.436 56.100 -0.168 0.000 0.988 373 R CB -0.700 29.456 30.300 -0.239 0.000 0.871 373 R HN 0.446 nan 8.270 nan 0.000 0.458 374 H N 0.731 119.823 119.070 0.038 0.000 2.548 374 H HA 0.119 4.675 4.556 0.000 0.000 0.268 374 H C 2.049 177.404 175.328 0.046 0.000 0.975 374 H CA 0.472 56.543 56.048 0.038 0.000 1.195 374 H CB 0.111 29.891 29.762 0.030 0.000 1.397 374 H HN 0.190 nan 8.280 nan 0.000 0.572 375 L N 0.823 122.124 121.223 0.129 0.000 2.043 375 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 375 L C -0.399 176.527 176.870 0.093 0.000 1.075 375 L CA 1.410 56.315 54.840 0.107 0.000 0.752 375 L CB -1.299 40.824 42.059 0.106 0.000 0.891 375 L HN 0.228 nan 8.230 nan 0.000 0.432 376 P HA -0.124 nan 4.420 nan 0.000 0.217 376 P C 1.883 179.231 177.300 0.079 0.000 1.150 376 P CA 1.114 64.254 63.100 0.066 0.000 0.832 376 P CB 0.056 31.787 31.700 0.051 0.000 0.787 377 V N -0.399 119.583 119.914 0.113 0.000 2.307 377 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 377 V C 2.382 178.603 176.094 0.210 0.000 1.045 377 V CA 1.580 63.968 62.300 0.147 0.000 1.024 377 V CB -1.125 30.797 31.823 0.166 0.000 0.651 377 V HN 0.031 nan 8.190 nan 0.000 0.449 378 I N -0.147 120.530 120.570 0.178 0.000 2.179 378 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 378 I C 2.483 178.710 176.117 0.184 0.000 1.088 378 I CA 1.731 63.140 61.300 0.182 0.000 1.357 378 I CB -0.428 37.626 38.000 0.091 0.000 1.051 378 I HN 0.236 nan 8.210 nan 0.000 0.409 379 K N 0.612 121.076 120.400 0.107 0.000 2.283 379 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 379 K C 2.106 178.745 176.600 0.066 0.000 1.048 379 K CA 1.492 57.823 56.287 0.073 0.000 0.948 379 K CB -0.165 32.361 32.500 0.044 0.000 0.742 379 K HN 0.402 nan 8.250 nan 0.000 0.458 380 S N -0.148 115.579 115.700 0.046 0.000 2.515 380 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 380 S C 0.731 175.229 174.600 -0.169 0.000 0.987 380 S CA 0.214 58.377 58.200 -0.062 0.000 0.936 380 S CB -0.292 62.839 63.200 -0.115 0.000 0.766 380 S HN 0.208 nan 8.310 nan 0.000 0.528 381 Y N 4.469 124.797 120.300 0.046 0.000 2.889 381 Y HA 0.319 4.869 4.550 -0.000 0.000 0.367 381 Y C 0.660 176.629 175.900 0.115 0.000 1.197 381 Y CA -0.559 57.581 58.100 0.066 0.000 1.993 381 Y CB -0.801 37.695 38.460 0.060 0.000 2.112 381 Y HN 0.548 nan 8.280 nan 0.000 0.413 382 N N 0.000 118.778 118.700 0.130 0.000 1.763 382 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 382 N CA 0.000 53.138 53.050 0.147 0.000 0.885 382 N CB 0.000 38.522 38.487 0.058 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667